USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 259 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 65 GLN : amide:sc= -12.7! C(o=-13!,f=-4.3!) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 HIS : no HD1:sc= -0.286 X(o=-0.29,f=-0.011) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD Single : A 78 HIS : no HE2:sc= -4.54! C(o=-4.5!,f=-6.5!) USER MOD Single : A 79 SER OG : rot 14:sc= 1.14 USER MOD Single : A 84 THR OG1 : rot 13:sc= 0.529 USER MOD Single : A 86 GLN : amide:sc= 0.248 K(o=0.25,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 59 4.963 4.282 2.622 1.00 0.00 N ATOM 2 CA ALA A 59 3.767 3.455 2.282 1.00 0.00 C ATOM 3 C ALA A 59 3.250 3.860 0.889 1.00 0.00 C ATOM 4 O ALA A 59 2.058 3.986 0.665 1.00 0.00 O ATOM 5 CB ALA A 59 2.672 3.686 3.347 1.00 0.00 C ATOM 0 HA ALA A 59 4.033 2.398 2.268 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.796 3.085 3.104 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.051 3.396 4.327 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.396 4.740 3.362 1.00 0.00 H new ATOM 13 N ILE A 60 4.157 4.059 -0.033 1.00 0.00 N ATOM 14 CA ILE A 60 3.723 4.458 -1.411 1.00 0.00 C ATOM 15 C ILE A 60 2.642 3.531 -1.953 1.00 0.00 C ATOM 16 O ILE A 60 1.706 3.980 -2.595 1.00 0.00 O ATOM 17 CB ILE A 60 4.973 4.479 -2.320 1.00 0.00 C ATOM 18 CG1 ILE A 60 4.529 4.983 -3.716 1.00 0.00 C ATOM 19 CG2 ILE A 60 5.656 3.100 -2.452 1.00 0.00 C ATOM 20 CD1 ILE A 60 5.633 5.864 -4.266 1.00 0.00 C ATOM 0 H ILE A 60 5.164 3.965 0.102 1.00 0.00 H new ATOM 0 HA ILE A 60 3.275 5.451 -1.383 1.00 0.00 H new ATOM 0 HB ILE A 60 5.714 5.138 -1.868 1.00 0.00 H new ATOM 0 HG12 ILE A 60 4.344 4.142 -4.384 1.00 0.00 H new ATOM 0 HG13 ILE A 60 3.596 5.542 -3.641 1.00 0.00 H new ATOM 0 HG21 ILE A 60 6.526 3.186 -3.103 1.00 0.00 H new ATOM 0 HG22 ILE A 60 5.972 2.755 -1.468 1.00 0.00 H new ATOM 0 HG23 ILE A 60 4.953 2.385 -2.878 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.347 6.234 -5.251 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.794 6.707 -3.594 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.553 5.285 -4.349 1.00 0.00 H new ATOM 32 N ILE A 61 2.772 2.265 -1.659 1.00 0.00 N ATOM 33 CA ILE A 61 1.771 1.307 -2.150 1.00 0.00 C ATOM 34 C ILE A 61 0.406 1.431 -1.459 1.00 0.00 C ATOM 35 O ILE A 61 -0.452 0.582 -1.585 1.00 0.00 O ATOM 36 CB ILE A 61 2.314 -0.132 -1.986 1.00 0.00 C ATOM 37 CG1 ILE A 61 3.143 -0.320 -0.696 1.00 0.00 C ATOM 38 CG2 ILE A 61 3.076 -0.567 -3.273 1.00 0.00 C ATOM 39 CD1 ILE A 61 4.640 -0.065 -0.949 1.00 0.00 C ATOM 0 H ILE A 61 3.528 1.865 -1.102 1.00 0.00 H new ATOM 0 HA ILE A 61 1.602 1.541 -3.201 1.00 0.00 H new ATOM 0 HB ILE A 61 1.462 -0.801 -1.863 1.00 0.00 H new ATOM 0 HG12 ILE A 61 2.781 0.362 0.074 1.00 0.00 H new ATOM 0 HG13 ILE A 61 3.004 -1.332 -0.316 1.00 0.00 H new ATOM 0 HG21 ILE A 61 3.454 -1.582 -3.147 1.00 0.00 H new ATOM 0 HG22 ILE A 61 2.397 -0.536 -4.126 1.00 0.00 H new ATOM 0 HG23 ILE A 61 3.910 0.112 -3.449 1.00 0.00 H new ATOM 0 HD11 ILE A 61 5.195 -0.206 -0.021 1.00 0.00 H new ATOM 0 HD12 ILE A 61 5.006 -0.764 -1.701 1.00 0.00 H new ATOM 0 HD13 ILE A 61 4.780 0.956 -1.304 1.00 0.00 H new ATOM 51 N ARG A 62 0.241 2.504 -0.738 1.00 0.00 N ATOM 52 CA ARG A 62 -1.019 2.792 -0.011 1.00 0.00 C ATOM 53 C ARG A 62 -1.353 4.242 -0.250 1.00 0.00 C ATOM 54 O ARG A 62 -2.495 4.582 -0.485 1.00 0.00 O ATOM 55 CB ARG A 62 -0.817 2.517 1.483 1.00 0.00 C ATOM 56 CG ARG A 62 -0.623 0.999 1.717 1.00 0.00 C ATOM 57 CD ARG A 62 -0.189 0.740 3.168 1.00 0.00 C ATOM 58 NE ARG A 62 -1.113 1.466 4.089 1.00 0.00 N ATOM 59 CZ ARG A 62 -0.634 2.386 4.878 1.00 0.00 C ATOM 60 NH1 ARG A 62 -0.039 2.013 5.974 1.00 0.00 N ATOM 61 NH2 ARG A 62 -0.765 3.637 4.538 1.00 0.00 N ATOM 0 H ARG A 62 0.959 3.219 -0.621 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.835 2.160 -0.361 1.00 0.00 H new ATOM 0 HB2 ARG A 62 0.052 3.064 1.848 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -1.679 2.874 2.047 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -1.552 0.469 1.507 1.00 0.00 H new ATOM 0 HG3 ARG A 62 0.128 0.610 1.030 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -0.208 -0.329 3.381 1.00 0.00 H new ATOM 0 HD3 ARG A 62 0.836 1.078 3.320 1.00 0.00 H new ATOM 0 HE ARG A 62 -2.109 1.244 4.101 1.00 0.00 H new ATOM 0 HH11 ARG A 62 0.043 1.021 6.197 1.00 0.00 H new ATOM 0 HH12 ARG A 62 0.345 2.713 6.609 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -1.236 3.882 3.667 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -0.397 4.371 5.143 1.00 0.00 H new ATOM 75 N ILE A 63 -0.368 5.082 -0.202 1.00 0.00 N ATOM 76 CA ILE A 63 -0.639 6.502 -0.431 1.00 0.00 C ATOM 77 C ILE A 63 -1.224 6.743 -1.833 1.00 0.00 C ATOM 78 O ILE A 63 -2.231 7.412 -1.980 1.00 0.00 O ATOM 79 CB ILE A 63 0.694 7.189 -0.184 1.00 0.00 C ATOM 80 CG1 ILE A 63 0.941 7.085 1.362 1.00 0.00 C ATOM 81 CG2 ILE A 63 0.680 8.602 -0.735 1.00 0.00 C ATOM 82 CD1 ILE A 63 1.622 8.316 1.928 1.00 0.00 C ATOM 0 H ILE A 63 0.605 4.841 -0.015 1.00 0.00 H new ATOM 0 HA ILE A 63 -1.403 6.907 0.233 1.00 0.00 H new ATOM 0 HB ILE A 63 1.525 6.718 -0.708 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -0.012 6.936 1.869 1.00 0.00 H new ATOM 0 HG13 ILE A 63 1.553 6.208 1.570 1.00 0.00 H new ATOM 0 HG21 ILE A 63 1.644 9.075 -0.547 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.493 8.572 -1.808 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.107 9.176 -0.246 1.00 0.00 H new ATOM 0 HD11 ILE A 63 1.768 8.190 3.001 1.00 0.00 H new ATOM 0 HD12 ILE A 63 2.589 8.452 1.443 1.00 0.00 H new ATOM 0 HD13 ILE A 63 0.999 9.192 1.747 1.00 0.00 H new ATOM 94 N LEU A 64 -0.592 6.183 -2.832 1.00 0.00 N ATOM 95 CA LEU A 64 -1.127 6.404 -4.213 1.00 0.00 C ATOM 96 C LEU A 64 -2.507 5.784 -4.393 1.00 0.00 C ATOM 97 O LEU A 64 -3.352 6.273 -5.124 1.00 0.00 O ATOM 98 CB LEU A 64 -0.170 5.787 -5.256 1.00 0.00 C ATOM 99 CG LEU A 64 1.269 6.341 -5.097 1.00 0.00 C ATOM 100 CD1 LEU A 64 2.165 5.686 -6.168 1.00 0.00 C ATOM 101 CD2 LEU A 64 1.303 7.878 -5.288 1.00 0.00 C ATOM 0 H LEU A 64 0.243 5.601 -2.760 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.207 7.481 -4.358 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.159 4.703 -5.146 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.536 6.002 -6.260 1.00 0.00 H new ATOM 0 HG LEU A 64 1.624 6.112 -4.092 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.183 6.064 -6.072 1.00 0.00 H new ATOM 0 HD12 LEU A 64 2.165 4.605 -6.031 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.781 5.926 -7.160 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.326 8.237 -5.171 1.00 0.00 H new ATOM 0 HD22 LEU A 64 0.943 8.129 -6.286 1.00 0.00 H new ATOM 0 HD23 LEU A 64 0.664 8.352 -4.542 1.00 0.00 H new ATOM 113 N GLN A 65 -2.697 4.713 -3.682 1.00 0.00 N ATOM 114 CA GLN A 65 -3.978 3.971 -3.748 1.00 0.00 C ATOM 115 C GLN A 65 -5.151 4.863 -3.396 1.00 0.00 C ATOM 116 O GLN A 65 -6.270 4.578 -3.771 1.00 0.00 O ATOM 117 CB GLN A 65 -3.823 2.774 -2.797 1.00 0.00 C ATOM 118 CG GLN A 65 -2.835 1.711 -3.413 1.00 0.00 C ATOM 119 CD GLN A 65 -1.565 2.334 -4.023 1.00 0.00 C ATOM 120 OE1 GLN A 65 -1.321 2.233 -5.206 1.00 0.00 O ATOM 121 NE2 GLN A 65 -0.728 2.995 -3.274 1.00 0.00 N ATOM 0 H GLN A 65 -2.005 4.315 -3.047 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.193 3.621 -4.758 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.447 3.114 -1.832 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -4.795 2.315 -2.617 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -2.546 1.003 -2.637 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.358 1.144 -4.183 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -0.908 3.096 -2.275 1.00 0.00 H new ATOM 0 HE22 GLN A 65 0.107 3.411 -3.687 1.00 0.00 H new ATOM 130 N GLN A 66 -4.884 5.929 -2.698 1.00 0.00 N ATOM 131 CA GLN A 66 -5.976 6.847 -2.323 1.00 0.00 C ATOM 132 C GLN A 66 -6.442 7.643 -3.548 1.00 0.00 C ATOM 133 O GLN A 66 -7.582 8.049 -3.623 1.00 0.00 O ATOM 134 CB GLN A 66 -5.442 7.754 -1.238 1.00 0.00 C ATOM 135 CG GLN A 66 -5.183 6.921 0.037 1.00 0.00 C ATOM 136 CD GLN A 66 -5.149 7.864 1.236 1.00 0.00 C ATOM 137 OE1 GLN A 66 -6.045 7.864 2.048 1.00 0.00 O ATOM 138 NE2 GLN A 66 -4.156 8.686 1.400 1.00 0.00 N ATOM 0 H GLN A 66 -3.955 6.199 -2.374 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.844 6.301 -1.954 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -4.520 8.232 -1.568 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -6.157 8.550 -1.028 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.966 6.173 0.166 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.239 6.383 -0.048 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -3.390 8.702 0.726 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -4.142 9.316 2.202 1.00 0.00 H new ATOM 147 N LEU A 67 -5.556 7.837 -4.486 1.00 0.00 N ATOM 148 CA LEU A 67 -5.922 8.602 -5.713 1.00 0.00 C ATOM 149 C LEU A 67 -6.604 7.633 -6.659 1.00 0.00 C ATOM 150 O LEU A 67 -7.595 7.929 -7.305 1.00 0.00 O ATOM 151 CB LEU A 67 -4.677 9.177 -6.406 1.00 0.00 C ATOM 152 CG LEU A 67 -4.036 10.261 -5.510 1.00 0.00 C ATOM 153 CD1 LEU A 67 -3.025 9.645 -4.532 1.00 0.00 C ATOM 154 CD2 LEU A 67 -3.353 11.322 -6.397 1.00 0.00 C ATOM 0 H LEU A 67 -4.594 7.499 -4.456 1.00 0.00 H new ATOM 0 HA LEU A 67 -6.571 9.435 -5.443 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.958 8.382 -6.602 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.951 9.604 -7.371 1.00 0.00 H new ATOM 0 HG LEU A 67 -4.820 10.734 -4.919 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -2.590 10.431 -3.915 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.531 8.921 -3.894 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.235 9.145 -5.092 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.901 12.087 -5.766 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.581 10.848 -7.002 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -4.094 11.782 -7.050 1.00 0.00 H new ATOM 166 N LEU A 68 -6.032 6.461 -6.698 1.00 0.00 N ATOM 167 CA LEU A 68 -6.601 5.407 -7.587 1.00 0.00 C ATOM 168 C LEU A 68 -7.995 5.126 -7.048 1.00 0.00 C ATOM 169 O LEU A 68 -8.932 4.895 -7.790 1.00 0.00 O ATOM 170 CB LEU A 68 -5.718 4.136 -7.514 1.00 0.00 C ATOM 171 CG LEU A 68 -4.214 4.479 -7.738 1.00 0.00 C ATOM 172 CD1 LEU A 68 -3.369 3.190 -7.651 1.00 0.00 C ATOM 173 CD2 LEU A 68 -3.997 5.121 -9.126 1.00 0.00 C ATOM 0 H LEU A 68 -5.208 6.189 -6.162 1.00 0.00 H new ATOM 0 HA LEU A 68 -6.637 5.719 -8.631 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -5.844 3.658 -6.542 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -6.046 3.419 -8.267 1.00 0.00 H new ATOM 0 HG LEU A 68 -3.908 5.185 -6.966 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -2.318 3.433 -7.808 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.494 2.739 -6.667 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -3.697 2.487 -8.417 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -2.940 5.351 -9.259 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -4.317 4.426 -9.902 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -4.580 6.039 -9.197 1.00 0.00 H new ATOM 185 N PHE A 69 -8.075 5.168 -5.743 1.00 0.00 N ATOM 186 CA PHE A 69 -9.386 4.917 -5.078 1.00 0.00 C ATOM 187 C PHE A 69 -10.397 5.839 -5.729 1.00 0.00 C ATOM 188 O PHE A 69 -11.504 5.455 -6.028 1.00 0.00 O ATOM 189 CB PHE A 69 -9.278 5.221 -3.563 1.00 0.00 C ATOM 190 CG PHE A 69 -10.653 5.046 -2.892 1.00 0.00 C ATOM 191 CD1 PHE A 69 -11.128 3.787 -2.574 1.00 0.00 C ATOM 192 CD2 PHE A 69 -11.432 6.152 -2.601 1.00 0.00 C ATOM 193 CE1 PHE A 69 -12.363 3.638 -1.974 1.00 0.00 C ATOM 194 CE2 PHE A 69 -12.665 6.004 -2.001 1.00 0.00 C ATOM 195 CZ PHE A 69 -13.129 4.747 -1.687 1.00 0.00 C ATOM 0 H PHE A 69 -7.296 5.364 -5.115 1.00 0.00 H new ATOM 0 HA PHE A 69 -9.687 3.875 -5.188 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -8.551 4.554 -3.101 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -8.917 6.239 -3.413 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -10.530 2.915 -2.796 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -11.071 7.140 -2.846 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -12.729 2.652 -1.730 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -13.266 6.873 -1.778 1.00 0.00 H new ATOM 0 HZ PHE A 69 -14.094 4.630 -1.216 1.00 0.00 H new ATOM 205 N ILE A 70 -9.973 7.044 -5.960 1.00 0.00 N ATOM 206 CA ILE A 70 -10.887 8.021 -6.591 1.00 0.00 C ATOM 207 C ILE A 70 -11.173 7.684 -8.046 1.00 0.00 C ATOM 208 O ILE A 70 -12.317 7.570 -8.446 1.00 0.00 O ATOM 209 CB ILE A 70 -10.253 9.410 -6.422 1.00 0.00 C ATOM 210 CG1 ILE A 70 -10.171 9.593 -4.868 1.00 0.00 C ATOM 211 CG2 ILE A 70 -11.143 10.482 -7.075 1.00 0.00 C ATOM 212 CD1 ILE A 70 -10.327 11.037 -4.441 1.00 0.00 C ATOM 0 H ILE A 70 -9.040 7.392 -5.741 1.00 0.00 H new ATOM 0 HA ILE A 70 -11.862 7.995 -6.105 1.00 0.00 H new ATOM 0 HB ILE A 70 -9.277 9.504 -6.898 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -10.947 8.992 -4.394 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -9.213 9.214 -4.512 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -10.684 11.462 -6.949 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -11.252 10.266 -8.138 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -12.125 10.478 -6.601 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -10.262 11.104 -3.355 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -9.535 11.637 -4.890 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -11.296 11.411 -4.770 1.00 0.00 H new ATOM 224 N HIS A 71 -10.132 7.510 -8.803 1.00 0.00 N ATOM 225 CA HIS A 71 -10.366 7.187 -10.250 1.00 0.00 C ATOM 226 C HIS A 71 -10.922 5.791 -10.502 1.00 0.00 C ATOM 227 O HIS A 71 -11.352 5.500 -11.603 1.00 0.00 O ATOM 228 CB HIS A 71 -9.033 7.367 -11.022 1.00 0.00 C ATOM 229 CG HIS A 71 -8.700 8.860 -11.172 1.00 0.00 C ATOM 230 ND1 HIS A 71 -7.868 9.285 -12.075 1.00 0.00 N ATOM 231 CD2 HIS A 71 -9.183 9.922 -10.446 1.00 0.00 C ATOM 232 CE1 HIS A 71 -7.879 10.574 -11.862 1.00 0.00 C ATOM 233 NE2 HIS A 71 -8.646 11.022 -10.900 1.00 0.00 N ATOM 0 H HIS A 71 -9.158 7.572 -8.506 1.00 0.00 H new ATOM 0 HA HIS A 71 -11.132 7.876 -10.604 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -8.227 6.859 -10.492 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.109 6.904 -12.006 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -9.891 9.857 -9.633 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -7.278 11.245 -12.457 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -8.787 11.982 -10.586 1.00 0.00 H new ATOM 241 N PHE A 72 -10.912 4.967 -9.492 1.00 0.00 N ATOM 242 CA PHE A 72 -11.434 3.592 -9.647 1.00 0.00 C ATOM 243 C PHE A 72 -12.795 3.514 -8.964 1.00 0.00 C ATOM 244 O PHE A 72 -13.635 2.748 -9.386 1.00 0.00 O ATOM 245 CB PHE A 72 -10.431 2.611 -9.007 1.00 0.00 C ATOM 246 CG PHE A 72 -10.874 1.162 -9.273 1.00 0.00 C ATOM 247 CD1 PHE A 72 -10.669 0.586 -10.514 1.00 0.00 C ATOM 248 CD2 PHE A 72 -11.485 0.419 -8.280 1.00 0.00 C ATOM 249 CE1 PHE A 72 -11.070 -0.712 -10.758 1.00 0.00 C ATOM 250 CE2 PHE A 72 -11.887 -0.879 -8.524 1.00 0.00 C ATOM 251 CZ PHE A 72 -11.678 -1.445 -9.763 1.00 0.00 C ATOM 0 H PHE A 72 -10.561 5.194 -8.562 1.00 0.00 H new ATOM 0 HA PHE A 72 -11.554 3.329 -10.698 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -9.435 2.777 -9.417 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -10.368 2.790 -7.934 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -10.192 1.156 -11.297 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -11.649 0.857 -7.307 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -10.907 -1.153 -11.730 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -12.366 -1.451 -7.743 1.00 0.00 H new ATOM 0 HZ PHE A 72 -11.990 -2.461 -9.953 1.00 0.00 H new ATOM 261 N ARG A 73 -12.995 4.301 -7.932 1.00 0.00 N ATOM 262 CA ARG A 73 -14.314 4.247 -7.242 1.00 0.00 C ATOM 263 C ARG A 73 -15.290 5.182 -7.957 1.00 0.00 C ATOM 264 O ARG A 73 -16.408 4.788 -8.244 1.00 0.00 O ATOM 265 CB ARG A 73 -14.149 4.677 -5.759 1.00 0.00 C ATOM 266 CG ARG A 73 -15.423 4.393 -4.921 1.00 0.00 C ATOM 267 CD ARG A 73 -15.642 2.868 -4.761 1.00 0.00 C ATOM 268 NE ARG A 73 -16.757 2.660 -3.789 1.00 0.00 N ATOM 269 CZ ARG A 73 -16.856 1.534 -3.134 1.00 0.00 C ATOM 270 NH1 ARG A 73 -16.241 1.427 -1.995 1.00 0.00 N ATOM 271 NH2 ARG A 73 -17.559 0.555 -3.625 1.00 0.00 N ATOM 0 H ARG A 73 -12.318 4.961 -7.549 1.00 0.00 H new ATOM 0 HA ARG A 73 -14.703 3.229 -7.269 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -13.303 4.148 -5.321 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -13.917 5.741 -5.715 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -15.330 4.857 -3.939 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -16.291 4.842 -5.405 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -15.885 2.415 -5.722 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -14.731 2.388 -4.404 1.00 0.00 H new ATOM 0 HE ARG A 73 -17.443 3.399 -3.636 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -15.698 2.211 -1.633 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -16.301 0.559 -1.462 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -18.033 0.667 -4.521 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -17.636 -0.324 -3.113 1.00 0.00 H new ATOM 285 N ILE A 74 -14.862 6.393 -8.240 1.00 0.00 N ATOM 286 CA ILE A 74 -15.793 7.338 -8.938 1.00 0.00 C ATOM 287 C ILE A 74 -16.367 6.686 -10.200 1.00 0.00 C ATOM 288 O ILE A 74 -17.531 6.867 -10.504 1.00 0.00 O ATOM 289 CB ILE A 74 -15.020 8.656 -9.293 1.00 0.00 C ATOM 290 CG1 ILE A 74 -14.739 9.410 -7.950 1.00 0.00 C ATOM 291 CG2 ILE A 74 -15.847 9.553 -10.253 1.00 0.00 C ATOM 292 CD1 ILE A 74 -14.180 10.828 -8.205 1.00 0.00 C ATOM 0 H ILE A 74 -13.935 6.759 -8.025 1.00 0.00 H new ATOM 0 HA ILE A 74 -16.626 7.581 -8.279 1.00 0.00 H new ATOM 0 HB ILE A 74 -14.089 8.415 -9.806 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -15.660 9.479 -7.370 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -14.028 8.839 -7.352 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -15.284 10.458 -10.480 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -16.048 9.009 -11.176 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -16.790 9.822 -9.778 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -13.996 11.323 -7.252 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -13.246 10.756 -8.763 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -14.903 11.406 -8.781 1.00 0.00 H new ATOM 304 N GLY A 75 -15.566 5.938 -10.909 1.00 0.00 N ATOM 305 CA GLY A 75 -16.097 5.283 -12.152 1.00 0.00 C ATOM 306 C GLY A 75 -17.208 4.251 -11.894 1.00 0.00 C ATOM 307 O GLY A 75 -17.939 3.903 -12.800 1.00 0.00 O ATOM 0 H GLY A 75 -14.587 5.751 -10.693 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -16.481 6.054 -12.820 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -15.274 4.792 -12.671 1.00 0.00 H new ATOM 311 N CYS A 76 -17.327 3.775 -10.680 1.00 0.00 N ATOM 312 CA CYS A 76 -18.392 2.765 -10.371 1.00 0.00 C ATOM 313 C CYS A 76 -19.519 3.296 -9.498 1.00 0.00 C ATOM 314 O CYS A 76 -20.523 2.644 -9.276 1.00 0.00 O ATOM 315 CB CYS A 76 -17.730 1.572 -9.684 1.00 0.00 C ATOM 316 SG CYS A 76 -16.437 0.699 -10.600 1.00 0.00 S ATOM 0 H CYS A 76 -16.737 4.039 -9.891 1.00 0.00 H new ATOM 0 HA CYS A 76 -18.857 2.486 -11.316 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -17.301 1.919 -8.744 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -18.509 0.853 -9.432 1.00 0.00 H new ATOM 0 HG CYS A 76 -15.980 -0.281 -9.878 1.00 0.00 H new ATOM 322 N ARG A 77 -19.312 4.492 -9.058 1.00 0.00 N ATOM 323 CA ARG A 77 -20.303 5.173 -8.172 1.00 0.00 C ATOM 324 C ARG A 77 -21.544 5.559 -8.932 1.00 0.00 C ATOM 325 O ARG A 77 -22.626 5.600 -8.381 1.00 0.00 O ATOM 326 CB ARG A 77 -19.679 6.450 -7.539 1.00 0.00 C ATOM 327 CG ARG A 77 -19.126 6.117 -6.134 1.00 0.00 C ATOM 328 CD ARG A 77 -18.703 7.424 -5.423 1.00 0.00 C ATOM 329 NE ARG A 77 -18.448 7.115 -3.982 1.00 0.00 N ATOM 330 CZ ARG A 77 -18.584 8.046 -3.076 1.00 0.00 C ATOM 331 NH1 ARG A 77 -19.785 8.432 -2.741 1.00 0.00 N ATOM 332 NH2 ARG A 77 -17.508 8.550 -2.543 1.00 0.00 N ATOM 0 H ARG A 77 -18.484 5.046 -9.274 1.00 0.00 H new ATOM 0 HA ARG A 77 -20.576 4.468 -7.387 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -18.879 6.829 -8.175 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -20.430 7.237 -7.468 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -19.884 5.600 -5.546 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -18.273 5.443 -6.217 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -17.807 7.836 -5.887 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -19.485 8.177 -5.517 1.00 0.00 H new ATOM 0 HE ARG A 77 -18.167 6.174 -3.706 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -20.599 8.008 -3.185 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -19.909 9.158 -2.035 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -16.590 8.216 -2.836 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -17.584 9.278 -1.833 1.00 0.00 H new ATOM 346 N HIS A 78 -21.357 5.834 -10.191 1.00 0.00 N ATOM 347 CA HIS A 78 -22.518 6.226 -11.029 1.00 0.00 C ATOM 348 C HIS A 78 -23.676 5.219 -10.939 1.00 0.00 C ATOM 349 O HIS A 78 -24.824 5.606 -11.034 1.00 0.00 O ATOM 350 CB HIS A 78 -22.027 6.360 -12.478 1.00 0.00 C ATOM 351 CG HIS A 78 -21.666 5.009 -13.112 1.00 0.00 C ATOM 352 ND1 HIS A 78 -22.086 4.685 -14.297 1.00 0.00 N ATOM 353 CD2 HIS A 78 -20.902 3.995 -12.593 1.00 0.00 C ATOM 354 CE1 HIS A 78 -21.564 3.498 -14.450 1.00 0.00 C ATOM 355 NE2 HIS A 78 -20.842 3.026 -13.465 1.00 0.00 N ATOM 0 H HIS A 78 -20.458 5.804 -10.672 1.00 0.00 H new ATOM 0 HA HIS A 78 -22.915 7.173 -10.664 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -22.801 6.841 -13.076 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -21.154 7.012 -12.502 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -22.671 5.218 -14.940 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -20.428 3.998 -11.623 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -21.722 2.928 -15.354 1.00 0.00 H new ATOM 363 N SER A 79 -23.365 3.961 -10.760 1.00 0.00 N ATOM 364 CA SER A 79 -24.444 2.930 -10.670 1.00 0.00 C ATOM 365 C SER A 79 -24.009 1.654 -9.933 1.00 0.00 C ATOM 366 O SER A 79 -24.523 0.577 -10.167 1.00 0.00 O ATOM 367 CB SER A 79 -24.867 2.619 -12.101 1.00 0.00 C ATOM 368 OG SER A 79 -25.823 3.602 -12.487 1.00 0.00 O ATOM 0 H SER A 79 -22.414 3.603 -10.672 1.00 0.00 H new ATOM 0 HA SER A 79 -25.272 3.322 -10.079 1.00 0.00 H new ATOM 0 HB2 SER A 79 -24.006 2.639 -12.769 1.00 0.00 H new ATOM 0 HB3 SER A 79 -25.297 1.620 -12.165 1.00 0.00 H new ATOM 0 HG SER A 79 -25.808 4.343 -11.845 1.00 0.00 H new ATOM 374 N ARG A 80 -23.061 1.837 -9.053 1.00 0.00 N ATOM 375 CA ARG A 80 -22.485 0.735 -8.226 1.00 0.00 C ATOM 376 C ARG A 80 -22.113 -0.458 -9.123 1.00 0.00 C ATOM 377 O ARG A 80 -22.425 -1.600 -8.854 1.00 0.00 O ATOM 378 CB ARG A 80 -23.539 0.337 -7.175 1.00 0.00 C ATOM 379 CG ARG A 80 -22.930 -0.589 -6.083 1.00 0.00 C ATOM 380 CD ARG A 80 -22.204 0.264 -5.024 1.00 0.00 C ATOM 381 NE ARG A 80 -23.254 1.013 -4.271 1.00 0.00 N ATOM 382 CZ ARG A 80 -23.200 2.308 -4.132 1.00 0.00 C ATOM 383 NH1 ARG A 80 -22.321 2.821 -3.318 1.00 0.00 N ATOM 384 NH2 ARG A 80 -24.039 3.031 -4.817 1.00 0.00 N ATOM 0 H ARG A 80 -22.644 2.749 -8.866 1.00 0.00 H new ATOM 0 HA ARG A 80 -21.573 1.061 -7.725 1.00 0.00 H new ATOM 0 HB2 ARG A 80 -23.946 1.234 -6.708 1.00 0.00 H new ATOM 0 HB3 ARG A 80 -24.369 -0.172 -7.665 1.00 0.00 H new ATOM 0 HG2 ARG A 80 -23.717 -1.178 -5.612 1.00 0.00 H new ATOM 0 HG3 ARG A 80 -22.233 -1.293 -6.537 1.00 0.00 H new ATOM 0 HD2 ARG A 80 -21.624 -0.368 -4.351 1.00 0.00 H new ATOM 0 HD3 ARG A 80 -21.504 0.952 -5.497 1.00 0.00 H new ATOM 0 HE ARG A 80 -24.031 0.499 -3.856 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -21.688 2.211 -2.801 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -22.266 3.832 -3.198 1.00 0.00 H new ATOM 0 HH21 ARG A 80 -24.711 2.581 -5.438 1.00 0.00 H new ATOM 0 HH22 ARG A 80 -24.024 4.047 -4.732 1.00 0.00 H new ATOM 398 N ILE A 81 -21.426 -0.157 -10.188 1.00 0.00 N ATOM 399 CA ILE A 81 -20.998 -1.224 -11.159 1.00 0.00 C ATOM 400 C ILE A 81 -20.179 -2.366 -10.557 1.00 0.00 C ATOM 401 O ILE A 81 -19.988 -3.392 -11.175 1.00 0.00 O ATOM 402 CB ILE A 81 -20.233 -0.464 -12.322 1.00 0.00 C ATOM 403 CG1 ILE A 81 -21.242 -0.076 -13.436 1.00 0.00 C ATOM 404 CG2 ILE A 81 -19.083 -1.282 -12.972 1.00 0.00 C ATOM 405 CD1 ILE A 81 -22.482 0.634 -12.855 1.00 0.00 C ATOM 0 H ILE A 81 -21.136 0.789 -10.437 1.00 0.00 H new ATOM 0 HA ILE A 81 -21.878 -1.753 -11.526 1.00 0.00 H new ATOM 0 HB ILE A 81 -19.779 0.411 -11.856 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -20.753 0.577 -14.159 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -21.553 -0.971 -13.974 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -18.613 -0.689 -13.757 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -18.341 -1.533 -12.214 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -19.487 -2.199 -13.402 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -23.166 0.891 -13.664 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -22.985 -0.029 -12.151 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -22.172 1.543 -12.339 1.00 0.00 H new ATOM 417 N GLY A 82 -19.726 -2.155 -9.360 1.00 0.00 N ATOM 418 CA GLY A 82 -18.908 -3.189 -8.662 1.00 0.00 C ATOM 419 C GLY A 82 -19.764 -4.319 -8.114 1.00 0.00 C ATOM 420 O GLY A 82 -19.629 -5.468 -8.477 1.00 0.00 O ATOM 0 H GLY A 82 -19.887 -1.302 -8.825 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -18.171 -3.596 -9.354 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -18.356 -2.724 -7.845 1.00 0.00 H new ATOM 424 N VAL A 83 -20.637 -3.934 -7.235 1.00 0.00 N ATOM 425 CA VAL A 83 -21.568 -4.884 -6.576 1.00 0.00 C ATOM 426 C VAL A 83 -22.901 -5.009 -7.338 1.00 0.00 C ATOM 427 O VAL A 83 -23.626 -5.972 -7.183 1.00 0.00 O ATOM 428 CB VAL A 83 -21.763 -4.347 -5.141 1.00 0.00 C ATOM 429 CG1 VAL A 83 -22.619 -5.307 -4.338 1.00 0.00 C ATOM 430 CG2 VAL A 83 -20.389 -4.191 -4.443 1.00 0.00 C ATOM 0 H VAL A 83 -20.748 -2.965 -6.935 1.00 0.00 H new ATOM 0 HA VAL A 83 -21.161 -5.895 -6.565 1.00 0.00 H new ATOM 0 HB VAL A 83 -22.257 -3.377 -5.197 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -22.751 -4.919 -3.328 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -23.593 -5.413 -4.816 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -22.130 -6.280 -4.292 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -20.536 -3.812 -3.432 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -19.891 -5.160 -4.399 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -19.772 -3.491 -5.007 1.00 0.00 H new ATOM 440 N THR A 84 -23.175 -4.010 -8.133 1.00 0.00 N ATOM 441 CA THR A 84 -24.403 -3.865 -8.991 1.00 0.00 C ATOM 442 C THR A 84 -25.763 -4.037 -8.297 1.00 0.00 C ATOM 443 O THR A 84 -26.799 -3.761 -8.873 1.00 0.00 O ATOM 444 CB THR A 84 -24.316 -4.858 -10.195 1.00 0.00 C ATOM 445 OG1 THR A 84 -24.099 -6.194 -9.755 1.00 0.00 O ATOM 446 CG2 THR A 84 -23.081 -4.549 -11.057 1.00 0.00 C ATOM 0 H THR A 84 -22.541 -3.217 -8.232 1.00 0.00 H new ATOM 0 HA THR A 84 -24.386 -2.821 -9.302 1.00 0.00 H new ATOM 0 HB THR A 84 -25.256 -4.751 -10.737 1.00 0.00 H new ATOM 0 HG1 THR A 84 -24.260 -6.251 -8.790 1.00 0.00 H new ATOM 0 HG21 THR A 84 -23.035 -5.249 -11.891 1.00 0.00 H new ATOM 0 HG22 THR A 84 -23.151 -3.531 -11.441 1.00 0.00 H new ATOM 0 HG23 THR A 84 -22.180 -4.647 -10.451 1.00 0.00 H new ATOM 454 N ARG A 85 -25.742 -4.480 -7.074 1.00 0.00 N ATOM 455 CA ARG A 85 -27.004 -4.677 -6.317 1.00 0.00 C ATOM 456 C ARG A 85 -27.517 -3.282 -5.888 1.00 0.00 C ATOM 457 O ARG A 85 -27.438 -2.904 -4.736 1.00 0.00 O ATOM 458 CB ARG A 85 -26.670 -5.605 -5.107 1.00 0.00 C ATOM 459 CG ARG A 85 -27.931 -6.285 -4.503 1.00 0.00 C ATOM 460 CD ARG A 85 -28.923 -5.262 -3.908 1.00 0.00 C ATOM 461 NE ARG A 85 -30.065 -6.006 -3.299 1.00 0.00 N ATOM 462 CZ ARG A 85 -29.903 -6.666 -2.185 1.00 0.00 C ATOM 463 NH1 ARG A 85 -29.567 -6.009 -1.113 1.00 0.00 N ATOM 464 NH2 ARG A 85 -30.084 -7.955 -2.187 1.00 0.00 N ATOM 0 H ARG A 85 -24.893 -4.717 -6.561 1.00 0.00 H new ATOM 0 HA ARG A 85 -27.793 -5.151 -6.901 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -25.967 -6.374 -5.428 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -26.172 -5.020 -4.333 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -28.433 -6.866 -5.277 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -27.626 -6.986 -3.726 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -28.428 -4.648 -3.156 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -29.282 -4.587 -4.685 1.00 0.00 H new ATOM 0 HE ARG A 85 -30.977 -5.998 -3.756 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -29.436 -4.998 -1.154 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -29.435 -6.505 -0.231 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -30.348 -8.432 -3.049 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -29.962 -8.488 -1.326 1.00 0.00 H new ATOM 478 N GLN A 86 -28.024 -2.532 -6.832 1.00 0.00 N ATOM 479 CA GLN A 86 -28.552 -1.167 -6.492 1.00 0.00 C ATOM 480 C GLN A 86 -29.940 -1.267 -5.828 1.00 0.00 C ATOM 481 O GLN A 86 -30.269 -0.320 -5.132 1.00 0.00 O ATOM 482 CB GLN A 86 -28.657 -0.308 -7.789 1.00 0.00 C ATOM 483 CG GLN A 86 -27.365 0.525 -7.990 1.00 0.00 C ATOM 484 CD GLN A 86 -27.273 1.615 -6.910 1.00 0.00 C ATOM 485 OE1 GLN A 86 -26.310 1.718 -6.176 1.00 0.00 O ATOM 486 NE2 GLN A 86 -28.257 2.456 -6.769 1.00 0.00 N ATOM 487 OXT GLN A 86 -30.592 -2.275 -6.051 1.00 0.00 O ATOM 0 H GLN A 86 -28.097 -2.797 -7.814 1.00 0.00 H new ATOM 0 HA GLN A 86 -27.864 -0.695 -5.791 1.00 0.00 H new ATOM 0 HB2 GLN A 86 -28.817 -0.956 -8.650 1.00 0.00 H new ATOM 0 HB3 GLN A 86 -29.519 0.356 -7.725 1.00 0.00 H new ATOM 0 HG2 GLN A 86 -26.491 -0.125 -7.939 1.00 0.00 H new ATOM 0 HG3 GLN A 86 -27.366 0.981 -8.980 1.00 0.00 H new ATOM 0 HE21 GLN A 86 -29.076 2.389 -7.374 1.00 0.00 H new ATOM 0 HE22 GLN A 86 -28.209 3.182 -6.054 1.00 0.00 H new TER 496 GLN A 86