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= -12.2! C(o=-12!,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= -0.454 X(o=-0.45,f=-0.13) USER MOD Single : A 76 CYS SG : rot 92:sc= -2.7! USER MOD Single : A 78 HIS : no HE2:sc= -5.36! C(o=-5.4!,f=-13!) USER MOD Single : A 79 SER OG : rot 53:sc= 1.23 USER MOD Single : A 84 THR OG1 : rot 180:sc= 0.127 USER MOD Single : A 86 GLN : amide:sc= -0.837 K(o=-0.84,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 59 5.398 3.217 1.590 1.00 0.00 N ATOM 2 CA ALA A 59 3.935 2.917 1.574 1.00 0.00 C ATOM 3 C ALA A 59 3.365 3.177 0.167 1.00 0.00 C ATOM 4 O ALA A 59 2.261 3.668 0.010 1.00 0.00 O ATOM 5 CB ALA A 59 3.219 3.814 2.602 1.00 0.00 C ATOM 0 HA ALA A 59 3.776 1.870 1.833 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.151 3.597 2.593 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.620 3.619 3.597 1.00 0.00 H new ATOM 0 HB3 ALA A 59 3.379 4.861 2.345 1.00 0.00 H new ATOM 13 N ILE A 60 4.123 2.840 -0.845 1.00 0.00 N ATOM 14 CA ILE A 60 3.621 3.071 -2.239 1.00 0.00 C ATOM 15 C ILE A 60 2.263 2.404 -2.410 1.00 0.00 C ATOM 16 O ILE A 60 1.394 2.907 -3.104 1.00 0.00 O ATOM 17 CB ILE A 60 4.686 2.515 -3.247 1.00 0.00 C ATOM 18 CG1 ILE A 60 4.283 2.814 -4.718 1.00 0.00 C ATOM 19 CG2 ILE A 60 4.916 0.998 -3.083 1.00 0.00 C ATOM 20 CD1 ILE A 60 4.299 4.340 -4.981 1.00 0.00 C ATOM 0 H ILE A 60 5.051 2.423 -0.773 1.00 0.00 H new ATOM 0 HA ILE A 60 3.484 4.134 -2.435 1.00 0.00 H new ATOM 0 HB ILE A 60 5.618 3.030 -3.014 1.00 0.00 H new ATOM 0 HG12 ILE A 60 4.971 2.314 -5.399 1.00 0.00 H new ATOM 0 HG13 ILE A 60 3.289 2.414 -4.918 1.00 0.00 H new ATOM 0 HG21 ILE A 60 5.662 0.663 -3.804 1.00 0.00 H new ATOM 0 HG22 ILE A 60 5.269 0.791 -2.073 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.980 0.467 -3.256 1.00 0.00 H new ATOM 0 HD11 ILE A 60 4.015 4.534 -6.015 1.00 0.00 H new ATOM 0 HD12 ILE A 60 3.593 4.832 -4.312 1.00 0.00 H new ATOM 0 HD13 ILE A 60 5.301 4.730 -4.801 1.00 0.00 H new ATOM 32 N ILE A 61 2.099 1.295 -1.739 1.00 0.00 N ATOM 33 CA ILE A 61 0.826 0.566 -1.832 1.00 0.00 C ATOM 34 C ILE A 61 -0.297 1.244 -1.037 1.00 0.00 C ATOM 35 O ILE A 61 -1.313 0.653 -0.734 1.00 0.00 O ATOM 36 CB ILE A 61 1.025 -0.887 -1.336 1.00 0.00 C ATOM 37 CG1 ILE A 61 1.991 -0.998 -0.138 1.00 0.00 C ATOM 38 CG2 ILE A 61 1.419 -1.812 -2.525 1.00 0.00 C ATOM 39 CD1 ILE A 61 3.443 -1.202 -0.603 1.00 0.00 C ATOM 0 H ILE A 61 2.801 0.871 -1.132 1.00 0.00 H new ATOM 0 HA ILE A 61 0.521 0.567 -2.879 1.00 0.00 H new ATOM 0 HB ILE A 61 0.069 -1.234 -0.944 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.925 -0.095 0.469 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.691 -1.831 0.497 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.556 -2.831 -2.163 1.00 0.00 H new ATOM 0 HG22 ILE A 61 0.629 -1.797 -3.275 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.349 -1.457 -2.970 1.00 0.00 H new ATOM 0 HD11 ILE A 61 4.096 -1.276 0.266 1.00 0.00 H new ATOM 0 HD12 ILE A 61 3.512 -2.119 -1.188 1.00 0.00 H new ATOM 0 HD13 ILE A 61 3.751 -0.356 -1.217 1.00 0.00 H new ATOM 51 N ARG A 62 -0.073 2.489 -0.721 1.00 0.00 N ATOM 52 CA ARG A 62 -1.056 3.306 0.035 1.00 0.00 C ATOM 53 C ARG A 62 -1.059 4.688 -0.573 1.00 0.00 C ATOM 54 O ARG A 62 -2.102 5.281 -0.751 1.00 0.00 O ATOM 55 CB ARG A 62 -0.640 3.335 1.535 1.00 0.00 C ATOM 56 CG ARG A 62 -1.740 2.662 2.384 1.00 0.00 C ATOM 57 CD ARG A 62 -2.994 3.558 2.415 1.00 0.00 C ATOM 58 NE ARG A 62 -4.117 2.776 3.021 1.00 0.00 N ATOM 59 CZ ARG A 62 -5.352 3.077 2.719 1.00 0.00 C ATOM 60 NH1 ARG A 62 -5.657 3.281 1.469 1.00 0.00 N ATOM 61 NH2 ARG A 62 -6.233 3.160 3.676 1.00 0.00 N ATOM 0 H ARG A 62 0.782 2.988 -0.966 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.062 2.890 -0.021 1.00 0.00 H new ATOM 0 HB2 ARG A 62 0.309 2.816 1.671 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -0.490 4.364 1.863 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -1.989 1.686 1.967 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -1.377 2.492 3.398 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -2.802 4.459 2.997 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.256 3.879 1.407 1.00 0.00 H new ATOM 0 HE ARG A 62 -3.919 2.012 3.667 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.938 3.204 0.750 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -6.615 3.517 1.210 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -5.954 2.991 4.642 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -7.202 3.394 3.459 1.00 0.00 H new ATOM 75 N ILE A 63 0.097 5.175 -0.899 1.00 0.00 N ATOM 76 CA ILE A 63 0.176 6.509 -1.498 1.00 0.00 C ATOM 77 C ILE A 63 -0.596 6.585 -2.826 1.00 0.00 C ATOM 78 O ILE A 63 -1.354 7.510 -3.054 1.00 0.00 O ATOM 79 CB ILE A 63 1.674 6.772 -1.615 1.00 0.00 C ATOM 80 CG1 ILE A 63 2.174 6.978 -0.143 1.00 0.00 C ATOM 81 CG2 ILE A 63 1.963 7.931 -2.554 1.00 0.00 C ATOM 82 CD1 ILE A 63 3.266 8.021 -0.048 1.00 0.00 C ATOM 0 H ILE A 63 0.990 4.698 -0.773 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.303 7.284 -0.900 1.00 0.00 H new ATOM 0 HB ILE A 63 2.217 5.944 -2.071 1.00 0.00 H new ATOM 0 HG12 ILE A 63 1.334 7.276 0.485 1.00 0.00 H new ATOM 0 HG13 ILE A 63 2.545 6.031 0.248 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.040 8.091 -2.614 1.00 0.00 H new ATOM 0 HG22 ILE A 63 1.574 7.701 -3.546 1.00 0.00 H new ATOM 0 HG23 ILE A 63 1.483 8.834 -2.176 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.578 8.127 0.991 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.118 7.712 -0.653 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.889 8.976 -0.413 1.00 0.00 H new ATOM 94 N LEU A 64 -0.396 5.604 -3.670 1.00 0.00 N ATOM 95 CA LEU A 64 -1.117 5.627 -4.986 1.00 0.00 C ATOM 96 C LEU A 64 -2.613 5.367 -4.819 1.00 0.00 C ATOM 97 O LEU A 64 -3.457 5.897 -5.524 1.00 0.00 O ATOM 98 CB LEU A 64 -0.549 4.537 -5.925 1.00 0.00 C ATOM 99 CG LEU A 64 0.990 4.626 -6.076 1.00 0.00 C ATOM 100 CD1 LEU A 64 1.438 3.503 -7.035 1.00 0.00 C ATOM 101 CD2 LEU A 64 1.409 5.995 -6.662 1.00 0.00 C ATOM 0 H LEU A 64 0.219 4.805 -3.514 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.970 6.621 -5.409 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.816 3.554 -5.538 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -1.013 4.630 -6.907 1.00 0.00 H new ATOM 0 HG LEU A 64 1.459 4.518 -5.098 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.520 3.542 -7.160 1.00 0.00 H new ATOM 0 HD12 LEU A 64 1.155 2.536 -6.620 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.956 3.637 -8.003 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.494 6.033 -6.758 1.00 0.00 H new ATOM 0 HD22 LEU A 64 0.953 6.126 -7.643 1.00 0.00 H new ATOM 0 HD23 LEU A 64 1.076 6.792 -5.998 1.00 0.00 H new ATOM 113 N GLN A 65 -2.881 4.549 -3.845 1.00 0.00 N ATOM 114 CA GLN A 65 -4.274 4.148 -3.528 1.00 0.00 C ATOM 115 C GLN A 65 -5.216 5.319 -3.311 1.00 0.00 C ATOM 116 O GLN A 65 -6.410 5.173 -3.471 1.00 0.00 O ATOM 117 CB GLN A 65 -4.182 3.228 -2.292 1.00 0.00 C ATOM 118 CG GLN A 65 -3.576 1.833 -2.692 1.00 0.00 C ATOM 119 CD GLN A 65 -2.339 1.943 -3.600 1.00 0.00 C ATOM 120 OE1 GLN A 65 -2.347 1.498 -4.727 1.00 0.00 O ATOM 121 NE2 GLN A 65 -1.257 2.530 -3.175 1.00 0.00 N ATOM 0 H GLN A 65 -2.174 4.131 -3.240 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.715 3.629 -4.379 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.561 3.696 -1.528 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -5.172 3.091 -1.858 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -3.306 1.289 -1.787 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -4.340 1.245 -3.201 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.222 2.914 -2.231 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.444 2.606 -3.787 1.00 0.00 H new ATOM 130 N GLN A 66 -4.685 6.456 -2.969 1.00 0.00 N ATOM 131 CA GLN A 66 -5.551 7.631 -2.741 1.00 0.00 C ATOM 132 C GLN A 66 -6.113 8.156 -4.064 1.00 0.00 C ATOM 133 O GLN A 66 -7.198 8.700 -4.132 1.00 0.00 O ATOM 134 CB GLN A 66 -4.701 8.679 -2.055 1.00 0.00 C ATOM 135 CG GLN A 66 -4.233 8.164 -0.682 1.00 0.00 C ATOM 136 CD GLN A 66 -3.716 9.353 0.118 1.00 0.00 C ATOM 137 OE1 GLN A 66 -4.331 9.761 1.078 1.00 0.00 O ATOM 138 NE2 GLN A 66 -2.611 9.949 -0.221 1.00 0.00 N ATOM 0 H GLN A 66 -3.687 6.618 -2.838 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.407 7.368 -2.120 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.838 8.921 -2.675 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.273 9.599 -1.932 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.056 7.680 -0.156 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -3.449 7.417 -0.803 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -2.080 9.619 -1.027 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -2.275 10.747 0.319 1.00 0.00 H new ATOM 147 N LEU A 67 -5.353 7.962 -5.101 1.00 0.00 N ATOM 148 CA LEU A 67 -5.800 8.442 -6.434 1.00 0.00 C ATOM 149 C LEU A 67 -6.784 7.418 -6.959 1.00 0.00 C ATOM 150 O LEU A 67 -7.852 7.719 -7.466 1.00 0.00 O ATOM 151 CB LEU A 67 -4.598 8.560 -7.381 1.00 0.00 C ATOM 152 CG LEU A 67 -3.641 9.673 -6.874 1.00 0.00 C ATOM 153 CD1 LEU A 67 -2.651 9.141 -5.810 1.00 0.00 C ATOM 154 CD2 LEU A 67 -2.882 10.265 -8.065 1.00 0.00 C ATOM 0 H LEU A 67 -4.447 7.495 -5.084 1.00 0.00 H new ATOM 0 HA LEU A 67 -6.263 9.426 -6.363 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -4.069 7.608 -7.434 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.939 8.792 -8.390 1.00 0.00 H new ATOM 0 HG LEU A 67 -4.238 10.448 -6.394 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -2.000 9.951 -5.482 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.208 8.754 -4.956 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.048 8.342 -6.242 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.208 11.047 -7.715 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.304 9.481 -8.554 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.592 10.689 -8.775 1.00 0.00 H new ATOM 166 N LEU A 68 -6.368 6.194 -6.791 1.00 0.00 N ATOM 167 CA LEU A 68 -7.227 5.068 -7.259 1.00 0.00 C ATOM 168 C LEU A 68 -8.538 5.160 -6.502 1.00 0.00 C ATOM 169 O LEU A 68 -9.602 4.913 -7.040 1.00 0.00 O ATOM 170 CB LEU A 68 -6.538 3.720 -6.951 1.00 0.00 C ATOM 171 CG LEU A 68 -5.066 3.695 -7.449 1.00 0.00 C ATOM 172 CD1 LEU A 68 -4.450 2.315 -7.136 1.00 0.00 C ATOM 173 CD2 LEU A 68 -4.985 3.949 -8.969 1.00 0.00 C ATOM 0 H LEU A 68 -5.485 5.926 -6.357 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.394 5.129 -8.334 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -6.561 3.538 -5.877 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -7.095 2.911 -7.424 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.517 4.486 -6.937 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -3.417 2.291 -7.483 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -4.476 2.141 -6.060 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -5.022 1.538 -7.643 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -3.943 3.925 -9.287 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -5.543 3.176 -9.497 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -5.412 4.925 -9.198 1.00 0.00 H new ATOM 185 N PHE A 69 -8.385 5.532 -5.258 1.00 0.00 N ATOM 186 CA PHE A 69 -9.565 5.675 -4.368 1.00 0.00 C ATOM 187 C PHE A 69 -10.550 6.571 -5.075 1.00 0.00 C ATOM 188 O PHE A 69 -11.711 6.256 -5.188 1.00 0.00 O ATOM 189 CB PHE A 69 -9.130 6.298 -3.021 1.00 0.00 C ATOM 190 CG PHE A 69 -10.345 6.556 -2.121 1.00 0.00 C ATOM 191 CD1 PHE A 69 -11.000 5.505 -1.506 1.00 0.00 C ATOM 192 CD2 PHE A 69 -10.797 7.848 -1.916 1.00 0.00 C ATOM 193 CE1 PHE A 69 -12.090 5.744 -0.695 1.00 0.00 C ATOM 194 CE2 PHE A 69 -11.886 8.085 -1.105 1.00 0.00 C ATOM 195 CZ PHE A 69 -12.532 7.034 -0.496 1.00 0.00 C ATOM 0 H PHE A 69 -7.487 5.743 -4.822 1.00 0.00 H new ATOM 0 HA PHE A 69 -10.019 4.707 -4.156 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -8.433 5.630 -2.515 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -8.601 7.234 -3.202 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -10.657 4.493 -1.661 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -10.294 8.675 -2.394 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -12.597 4.920 -0.216 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -12.232 9.096 -0.948 1.00 0.00 H new ATOM 0 HZ PHE A 69 -13.386 7.220 0.138 1.00 0.00 H new ATOM 205 N ILE A 70 -10.046 7.662 -5.559 1.00 0.00 N ATOM 206 CA ILE A 70 -10.919 8.625 -6.270 1.00 0.00 C ATOM 207 C ILE A 70 -11.425 8.108 -7.606 1.00 0.00 C ATOM 208 O ILE A 70 -12.581 8.264 -7.939 1.00 0.00 O ATOM 209 CB ILE A 70 -10.123 9.916 -6.416 1.00 0.00 C ATOM 210 CG1 ILE A 70 -9.980 10.398 -4.938 1.00 0.00 C ATOM 211 CG2 ILE A 70 -10.904 10.942 -7.274 1.00 0.00 C ATOM 212 CD1 ILE A 70 -9.575 11.828 -4.878 1.00 0.00 C ATOM 0 H ILE A 70 -9.064 7.930 -5.493 1.00 0.00 H new ATOM 0 HA ILE A 70 -11.828 8.792 -5.692 1.00 0.00 H new ATOM 0 HB ILE A 70 -9.164 9.789 -6.917 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -10.927 10.263 -4.415 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -9.240 9.785 -4.422 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -10.320 11.858 -7.367 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -11.086 10.525 -8.264 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -11.857 11.167 -6.795 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -9.483 12.137 -3.837 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -8.616 11.956 -5.380 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -10.329 12.441 -5.373 1.00 0.00 H new ATOM 224 N HIS A 71 -10.559 7.488 -8.343 1.00 0.00 N ATOM 225 CA HIS A 71 -10.997 6.965 -9.675 1.00 0.00 C ATOM 226 C HIS A 71 -11.978 5.800 -9.577 1.00 0.00 C ATOM 227 O HIS A 71 -12.822 5.619 -10.437 1.00 0.00 O ATOM 228 CB HIS A 71 -9.750 6.530 -10.461 1.00 0.00 C ATOM 229 CG HIS A 71 -8.818 7.731 -10.680 1.00 0.00 C ATOM 230 ND1 HIS A 71 -7.651 7.594 -11.232 1.00 0.00 N ATOM 231 CD2 HIS A 71 -9.034 9.054 -10.357 1.00 0.00 C ATOM 232 CE1 HIS A 71 -7.208 8.824 -11.220 1.00 0.00 C ATOM 233 NE2 HIS A 71 -7.986 9.746 -10.711 1.00 0.00 N ATOM 0 H HIS A 71 -9.584 7.318 -8.097 1.00 0.00 H new ATOM 0 HA HIS A 71 -11.529 7.768 -10.185 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -9.223 5.746 -9.917 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -10.045 6.109 -11.422 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -9.923 9.451 -9.889 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -6.234 9.071 -11.616 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -7.816 10.747 -10.616 1.00 0.00 H new ATOM 241 N PHE A 72 -11.858 5.046 -8.520 1.00 0.00 N ATOM 242 CA PHE A 72 -12.742 3.877 -8.312 1.00 0.00 C ATOM 243 C PHE A 72 -13.951 4.377 -7.558 1.00 0.00 C ATOM 244 O PHE A 72 -15.054 3.942 -7.816 1.00 0.00 O ATOM 245 CB PHE A 72 -11.970 2.811 -7.497 1.00 0.00 C ATOM 246 CG PHE A 72 -12.082 1.444 -8.184 1.00 0.00 C ATOM 247 CD1 PHE A 72 -13.150 0.611 -7.926 1.00 0.00 C ATOM 248 CD2 PHE A 72 -11.106 1.033 -9.075 1.00 0.00 C ATOM 249 CE1 PHE A 72 -13.248 -0.617 -8.548 1.00 0.00 C ATOM 250 CE2 PHE A 72 -11.199 -0.193 -9.699 1.00 0.00 C ATOM 251 CZ PHE A 72 -12.271 -1.020 -9.435 1.00 0.00 C ATOM 0 H PHE A 72 -11.171 5.198 -7.782 1.00 0.00 H new ATOM 0 HA PHE A 72 -13.055 3.419 -9.250 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -10.922 3.098 -7.408 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -12.372 2.753 -6.485 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -13.916 0.922 -7.231 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -10.265 1.678 -9.283 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -14.089 -1.262 -8.341 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -10.433 -0.505 -10.394 1.00 0.00 H new ATOM 0 HZ PHE A 72 -12.345 -1.981 -9.922 1.00 0.00 H new ATOM 261 N ARG A 73 -13.713 5.287 -6.645 1.00 0.00 N ATOM 262 CA ARG A 73 -14.854 5.825 -5.861 1.00 0.00 C ATOM 263 C ARG A 73 -15.760 6.588 -6.804 1.00 0.00 C ATOM 264 O ARG A 73 -16.964 6.433 -6.761 1.00 0.00 O ATOM 265 CB ARG A 73 -14.356 6.770 -4.742 1.00 0.00 C ATOM 266 CG ARG A 73 -15.561 7.348 -3.972 1.00 0.00 C ATOM 267 CD ARG A 73 -15.059 8.204 -2.809 1.00 0.00 C ATOM 268 NE ARG A 73 -16.257 8.780 -2.131 1.00 0.00 N ATOM 269 CZ ARG A 73 -16.313 10.053 -1.858 1.00 0.00 C ATOM 270 NH1 ARG A 73 -16.160 10.917 -2.822 1.00 0.00 N ATOM 271 NH2 ARG A 73 -16.521 10.415 -0.627 1.00 0.00 N ATOM 0 H ARG A 73 -12.796 5.670 -6.416 1.00 0.00 H new ATOM 0 HA ARG A 73 -15.392 5.001 -5.393 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -13.703 6.227 -4.059 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -13.766 7.579 -5.172 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -16.179 7.949 -4.640 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -16.189 6.539 -3.598 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -14.476 7.602 -2.112 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -14.404 8.997 -3.170 1.00 0.00 H new ATOM 0 HE ARG A 73 -17.037 8.173 -1.880 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -15.999 10.594 -3.776 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -16.202 11.916 -2.622 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -16.636 9.709 0.100 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -16.569 11.405 -0.388 1.00 0.00 H new ATOM 285 N ILE A 74 -15.164 7.401 -7.631 1.00 0.00 N ATOM 286 CA ILE A 74 -15.985 8.180 -8.595 1.00 0.00 C ATOM 287 C ILE A 74 -16.423 7.209 -9.693 1.00 0.00 C ATOM 288 O ILE A 74 -17.577 7.176 -10.067 1.00 0.00 O ATOM 289 CB ILE A 74 -15.118 9.344 -9.167 1.00 0.00 C ATOM 290 CG1 ILE A 74 -14.818 10.327 -7.990 1.00 0.00 C ATOM 291 CG2 ILE A 74 -15.866 10.073 -10.312 1.00 0.00 C ATOM 292 CD1 ILE A 74 -14.037 11.565 -8.471 1.00 0.00 C ATOM 0 H ILE A 74 -14.157 7.558 -7.681 1.00 0.00 H new ATOM 0 HA ILE A 74 -16.865 8.622 -8.128 1.00 0.00 H new ATOM 0 HB ILE A 74 -14.189 8.956 -9.585 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -15.755 10.643 -7.531 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -14.244 9.810 -7.221 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -15.244 10.881 -10.697 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -16.080 9.367 -11.114 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -16.801 10.485 -9.932 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -13.846 12.226 -7.626 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -13.089 11.250 -8.907 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -14.623 12.096 -9.222 1.00 0.00 H new ATOM 304 N GLY A 75 -15.503 6.424 -10.190 1.00 0.00 N ATOM 305 CA GLY A 75 -15.853 5.447 -11.274 1.00 0.00 C ATOM 306 C GLY A 75 -17.051 4.561 -10.923 1.00 0.00 C ATOM 307 O GLY A 75 -18.036 4.514 -11.638 1.00 0.00 O ATOM 0 H GLY A 75 -14.526 6.414 -9.896 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -16.070 5.994 -12.191 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -14.989 4.815 -11.477 1.00 0.00 H new ATOM 311 N CYS A 76 -16.955 3.880 -9.813 1.00 0.00 N ATOM 312 CA CYS A 76 -18.062 2.972 -9.373 1.00 0.00 C ATOM 313 C CYS A 76 -19.402 3.638 -9.085 1.00 0.00 C ATOM 314 O CYS A 76 -20.367 2.995 -8.720 1.00 0.00 O ATOM 315 CB CYS A 76 -17.589 2.216 -8.123 1.00 0.00 C ATOM 316 SG CYS A 76 -16.226 1.046 -8.338 1.00 0.00 S ATOM 0 H CYS A 76 -16.152 3.912 -9.185 1.00 0.00 H new ATOM 0 HA CYS A 76 -18.262 2.315 -10.219 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -17.290 2.951 -7.376 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -18.440 1.673 -7.713 1.00 0.00 H new ATOM 0 HG CYS A 76 -15.097 1.649 -8.112 1.00 0.00 H new ATOM 322 N ARG A 77 -19.422 4.913 -9.278 1.00 0.00 N ATOM 323 CA ARG A 77 -20.665 5.689 -9.030 1.00 0.00 C ATOM 324 C ARG A 77 -21.561 5.518 -10.248 1.00 0.00 C ATOM 325 O ARG A 77 -22.761 5.670 -10.156 1.00 0.00 O ATOM 326 CB ARG A 77 -20.294 7.170 -8.822 1.00 0.00 C ATOM 327 CG ARG A 77 -21.502 7.953 -8.260 1.00 0.00 C ATOM 328 CD ARG A 77 -21.091 9.419 -8.031 1.00 0.00 C ATOM 329 NE ARG A 77 -22.242 10.130 -7.393 1.00 0.00 N ATOM 330 CZ ARG A 77 -22.026 10.949 -6.404 1.00 0.00 C ATOM 331 NH1 ARG A 77 -21.884 10.447 -5.213 1.00 0.00 N ATOM 332 NH2 ARG A 77 -21.962 12.228 -6.645 1.00 0.00 N ATOM 0 H ARG A 77 -18.626 5.463 -9.600 1.00 0.00 H new ATOM 0 HA ARG A 77 -21.187 5.340 -8.140 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -19.451 7.248 -8.136 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -19.976 7.608 -9.768 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -22.340 7.902 -8.956 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -21.837 7.506 -7.324 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -20.210 9.472 -7.392 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -20.828 9.893 -8.977 1.00 0.00 H new ATOM 0 HE ARG A 77 -23.192 9.974 -7.731 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -21.943 9.438 -5.074 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -21.714 11.062 -4.417 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -22.080 12.574 -7.597 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -21.793 12.883 -5.881 1.00 0.00 H new ATOM 346 N HIS A 78 -20.953 5.197 -11.360 1.00 0.00 N ATOM 347 CA HIS A 78 -21.738 5.007 -12.612 1.00 0.00 C ATOM 348 C HIS A 78 -22.855 3.976 -12.360 1.00 0.00 C ATOM 349 O HIS A 78 -23.982 4.158 -12.778 1.00 0.00 O ATOM 350 CB HIS A 78 -20.766 4.526 -13.737 1.00 0.00 C ATOM 351 CG HIS A 78 -20.626 2.999 -13.740 1.00 0.00 C ATOM 352 ND1 HIS A 78 -21.252 2.253 -14.601 1.00 0.00 N ATOM 353 CD2 HIS A 78 -19.885 2.227 -12.887 1.00 0.00 C ATOM 354 CE1 HIS A 78 -20.867 1.059 -14.234 1.00 0.00 C ATOM 355 NE2 HIS A 78 -20.050 0.975 -13.216 1.00 0.00 N ATOM 0 H HIS A 78 -19.947 5.059 -11.454 1.00 0.00 H new ATOM 0 HA HIS A 78 -22.204 5.941 -12.924 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -21.135 4.861 -14.706 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -19.787 4.982 -13.594 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -21.876 2.526 -15.360 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -19.268 2.592 -12.079 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -21.210 0.175 -14.752 1.00 0.00 H new ATOM 363 N SER A 79 -22.473 2.918 -11.684 1.00 0.00 N ATOM 364 CA SER A 79 -23.375 1.789 -11.324 1.00 0.00 C ATOM 365 C SER A 79 -22.568 0.663 -10.622 1.00 0.00 C ATOM 366 O SER A 79 -22.598 -0.489 -11.021 1.00 0.00 O ATOM 367 CB SER A 79 -24.014 1.267 -12.604 1.00 0.00 C ATOM 368 OG SER A 79 -25.291 1.887 -12.687 1.00 0.00 O ATOM 0 H SER A 79 -21.517 2.792 -11.352 1.00 0.00 H new ATOM 0 HA SER A 79 -24.148 2.128 -10.634 1.00 0.00 H new ATOM 0 HB2 SER A 79 -23.404 1.513 -13.473 1.00 0.00 H new ATOM 0 HB3 SER A 79 -24.109 0.181 -12.578 1.00 0.00 H new ATOM 0 HG SER A 79 -25.188 2.859 -12.612 1.00 0.00 H new ATOM 374 N ARG A 80 -21.855 1.044 -9.591 1.00 0.00 N ATOM 375 CA ARG A 80 -21.010 0.093 -8.777 1.00 0.00 C ATOM 376 C ARG A 80 -20.362 -1.048 -9.601 1.00 0.00 C ATOM 377 O ARG A 80 -20.296 -2.185 -9.181 1.00 0.00 O ATOM 378 CB ARG A 80 -21.935 -0.458 -7.659 1.00 0.00 C ATOM 379 CG ARG A 80 -21.116 -1.152 -6.545 1.00 0.00 C ATOM 380 CD ARG A 80 -22.077 -1.603 -5.442 1.00 0.00 C ATOM 381 NE ARG A 80 -21.277 -2.331 -4.414 1.00 0.00 N ATOM 382 CZ ARG A 80 -21.680 -2.352 -3.176 1.00 0.00 C ATOM 383 NH1 ARG A 80 -22.770 -3.002 -2.892 1.00 0.00 N ATOM 384 NH2 ARG A 80 -20.986 -1.726 -2.273 1.00 0.00 N ATOM 0 H ARG A 80 -21.818 2.009 -9.263 1.00 0.00 H new ATOM 0 HA ARG A 80 -20.153 0.630 -8.370 1.00 0.00 H new ATOM 0 HB2 ARG A 80 -22.518 0.358 -7.231 1.00 0.00 H new ATOM 0 HB3 ARG A 80 -22.645 -1.166 -8.087 1.00 0.00 H new ATOM 0 HG2 ARG A 80 -20.576 -2.008 -6.950 1.00 0.00 H new ATOM 0 HG3 ARG A 80 -20.371 -0.467 -6.141 1.00 0.00 H new ATOM 0 HD2 ARG A 80 -22.580 -0.744 -4.998 1.00 0.00 H new ATOM 0 HD3 ARG A 80 -22.853 -2.250 -5.852 1.00 0.00 H new ATOM 0 HE ARG A 80 -20.417 -2.811 -4.680 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -23.286 -3.479 -3.631 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -23.108 -3.035 -1.930 1.00 0.00 H new ATOM 0 HH21 ARG A 80 -20.137 -1.226 -2.538 1.00 0.00 H new ATOM 0 HH22 ARG A 80 -21.290 -1.734 -1.299 1.00 0.00 H new ATOM 398 N ILE A 81 -19.895 -0.689 -10.771 1.00 0.00 N ATOM 399 CA ILE A 81 -19.232 -1.648 -11.718 1.00 0.00 C ATOM 400 C ILE A 81 -19.950 -3.025 -11.691 1.00 0.00 C ATOM 401 O ILE A 81 -19.380 -4.098 -11.705 1.00 0.00 O ATOM 402 CB ILE A 81 -17.756 -1.759 -11.292 1.00 0.00 C ATOM 403 CG1 ILE A 81 -17.065 -0.356 -11.122 1.00 0.00 C ATOM 404 CG2 ILE A 81 -17.039 -2.561 -12.382 1.00 0.00 C ATOM 405 CD1 ILE A 81 -16.868 0.388 -12.465 1.00 0.00 C ATOM 0 H ILE A 81 -19.947 0.266 -11.124 1.00 0.00 H new ATOM 0 HA ILE A 81 -19.293 -1.292 -12.746 1.00 0.00 H new ATOM 0 HB ILE A 81 -17.700 -2.246 -10.318 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -17.668 0.261 -10.456 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -16.096 -0.490 -10.642 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -15.985 -2.666 -12.123 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -17.493 -3.549 -12.465 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -17.128 -2.040 -13.335 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -16.387 1.349 -12.282 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -16.241 -0.212 -13.125 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -17.837 0.552 -12.936 1.00 0.00 H new ATOM 417 N GLY A 82 -21.236 -2.902 -11.654 1.00 0.00 N ATOM 418 CA GLY A 82 -22.155 -4.079 -11.619 1.00 0.00 C ATOM 419 C GLY A 82 -22.775 -4.428 -12.970 1.00 0.00 C ATOM 420 O GLY A 82 -23.206 -5.542 -13.188 1.00 0.00 O ATOM 0 H GLY A 82 -21.715 -2.002 -11.646 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -21.605 -4.945 -11.250 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -22.954 -3.881 -10.905 1.00 0.00 H new ATOM 424 N VAL A 83 -22.796 -3.461 -13.847 1.00 0.00 N ATOM 425 CA VAL A 83 -23.368 -3.620 -15.222 1.00 0.00 C ATOM 426 C VAL A 83 -22.793 -4.848 -15.959 1.00 0.00 C ATOM 427 O VAL A 83 -23.351 -5.328 -16.929 1.00 0.00 O ATOM 428 CB VAL A 83 -23.069 -2.296 -15.975 1.00 0.00 C ATOM 429 CG1 VAL A 83 -23.716 -2.309 -17.359 1.00 0.00 C ATOM 430 CG2 VAL A 83 -23.646 -1.091 -15.186 1.00 0.00 C ATOM 0 H VAL A 83 -22.426 -2.529 -13.661 1.00 0.00 H new ATOM 0 HA VAL A 83 -24.441 -3.805 -15.171 1.00 0.00 H new ATOM 0 HB VAL A 83 -21.987 -2.203 -16.071 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -23.496 -1.373 -17.872 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -23.319 -3.143 -17.938 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -24.795 -2.421 -17.255 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -23.430 -0.167 -15.723 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -24.725 -1.207 -15.082 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -23.189 -1.051 -14.197 1.00 0.00 H new ATOM 440 N THR A 84 -21.681 -5.312 -15.462 1.00 0.00 N ATOM 441 CA THR A 84 -20.986 -6.493 -16.042 1.00 0.00 C ATOM 442 C THR A 84 -21.855 -7.735 -15.807 1.00 0.00 C ATOM 443 O THR A 84 -21.919 -8.628 -16.629 1.00 0.00 O ATOM 444 CB THR A 84 -19.616 -6.569 -15.339 1.00 0.00 C ATOM 445 OG1 THR A 84 -19.899 -6.204 -13.991 1.00 0.00 O ATOM 446 CG2 THR A 84 -18.685 -5.439 -15.810 1.00 0.00 C ATOM 0 H THR A 84 -21.211 -4.908 -14.652 1.00 0.00 H new ATOM 0 HA THR A 84 -20.830 -6.423 -17.118 1.00 0.00 H new ATOM 0 HB THR A 84 -19.164 -7.546 -15.512 1.00 0.00 H new ATOM 0 HG1 THR A 84 -19.072 -6.228 -13.465 1.00 0.00 H new ATOM 0 HG21 THR A 84 -17.727 -5.519 -15.297 1.00 0.00 H new ATOM 0 HG22 THR A 84 -18.528 -5.521 -16.886 1.00 0.00 H new ATOM 0 HG23 THR A 84 -19.139 -4.475 -15.582 1.00 0.00 H new ATOM 454 N ARG A 85 -22.513 -7.753 -14.678 1.00 0.00 N ATOM 455 CA ARG A 85 -23.399 -8.903 -14.329 1.00 0.00 C ATOM 456 C ARG A 85 -24.752 -8.695 -15.017 1.00 0.00 C ATOM 457 O ARG A 85 -25.801 -8.634 -14.404 1.00 0.00 O ATOM 458 CB ARG A 85 -23.555 -8.965 -12.783 1.00 0.00 C ATOM 459 CG ARG A 85 -22.287 -9.552 -12.118 1.00 0.00 C ATOM 460 CD ARG A 85 -22.139 -11.035 -12.519 1.00 0.00 C ATOM 461 NE ARG A 85 -21.063 -11.650 -11.691 1.00 0.00 N ATOM 462 CZ ARG A 85 -21.229 -12.857 -11.230 1.00 0.00 C ATOM 463 NH1 ARG A 85 -20.866 -13.866 -11.966 1.00 0.00 N ATOM 464 NH2 ARG A 85 -21.755 -13.007 -10.048 1.00 0.00 N ATOM 0 H ARG A 85 -22.474 -7.014 -13.976 1.00 0.00 H new ATOM 0 HA ARG A 85 -22.974 -9.847 -14.668 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -23.744 -7.965 -12.393 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -24.420 -9.576 -12.526 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -21.406 -8.990 -12.429 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -22.356 -9.462 -11.034 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -23.080 -11.563 -12.367 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -21.894 -11.117 -13.578 1.00 0.00 H new ATOM 0 HE ARG A 85 -20.208 -11.132 -11.488 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -20.459 -13.705 -12.887 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -20.988 -14.818 -11.622 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -22.028 -12.189 -9.504 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -21.894 -13.943 -9.667 1.00 0.00 H new ATOM 478 N GLN A 86 -24.670 -8.593 -16.315 1.00 0.00 N ATOM 479 CA GLN A 86 -25.876 -8.383 -17.169 1.00 0.00 C ATOM 480 C GLN A 86 -26.085 -9.608 -18.079 1.00 0.00 C ATOM 481 O GLN A 86 -25.079 -10.100 -18.565 1.00 0.00 O ATOM 482 CB GLN A 86 -25.623 -7.095 -17.973 1.00 0.00 C ATOM 483 CG GLN A 86 -26.799 -6.753 -18.921 1.00 0.00 C ATOM 484 CD GLN A 86 -26.469 -5.497 -19.737 1.00 0.00 C ATOM 485 OE1 GLN A 86 -27.159 -5.152 -20.671 1.00 0.00 O ATOM 486 NE2 GLN A 86 -25.432 -4.769 -19.440 1.00 0.00 N ATOM 487 OXT GLN A 86 -27.238 -9.978 -18.236 1.00 0.00 O ATOM 0 H GLN A 86 -23.794 -8.648 -16.834 1.00 0.00 H new ATOM 0 HA GLN A 86 -26.787 -8.275 -16.580 1.00 0.00 H new ATOM 0 HB2 GLN A 86 -25.461 -6.266 -17.285 1.00 0.00 H new ATOM 0 HB3 GLN A 86 -24.709 -7.207 -18.557 1.00 0.00 H new ATOM 0 HG2 GLN A 86 -26.992 -7.591 -19.591 1.00 0.00 H new ATOM 0 HG3 GLN A 86 -27.708 -6.592 -18.342 1.00 0.00 H new ATOM 0 HE21 GLN A 86 -24.831 -5.032 -18.659 1.00 0.00 H new ATOM 0 HE22 GLN A 86 -25.220 -3.935 -19.988 1.00 0.00 H new TER 496 GLN A 86