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= -12.6! C(o=-13!,f=-7.3!) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 HIS : no HD1:sc= -0.399 X(o=-0.4,f=-0.088) USER MOD Single : A 76 CYS SG : rot 146:sc= -0.362 USER MOD Single : A 78 HIS : no HE2:sc= -2.71 K(o=-2.7,f=-1.9) USER MOD Single : A 79 SER OG : rot -49:sc= 1.11 USER MOD Single : A 84 THR OG1 : rot 180:sc= 0.215 USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 59 4.843 1.913 1.364 1.00 0.00 N ATOM 2 CA ALA A 59 3.350 1.848 1.320 1.00 0.00 C ATOM 3 C ALA A 59 2.813 2.345 -0.040 1.00 0.00 C ATOM 4 O ALA A 59 1.709 2.852 -0.138 1.00 0.00 O ATOM 5 CB ALA A 59 2.774 2.715 2.463 1.00 0.00 C ATOM 0 HA ALA A 59 3.038 0.811 1.445 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.685 2.673 2.438 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.130 2.337 3.421 1.00 0.00 H new ATOM 0 HB3 ALA A 59 3.100 3.747 2.337 1.00 0.00 H new ATOM 13 N ILE A 60 3.604 2.181 -1.068 1.00 0.00 N ATOM 14 CA ILE A 60 3.181 2.629 -2.437 1.00 0.00 C ATOM 15 C ILE A 60 1.762 2.187 -2.773 1.00 0.00 C ATOM 16 O ILE A 60 0.969 2.960 -3.289 1.00 0.00 O ATOM 17 CB ILE A 60 4.224 2.068 -3.442 1.00 0.00 C ATOM 18 CG1 ILE A 60 3.845 2.528 -4.877 1.00 0.00 C ATOM 19 CG2 ILE A 60 4.312 0.519 -3.391 1.00 0.00 C ATOM 20 CD1 ILE A 60 5.100 3.056 -5.572 1.00 0.00 C ATOM 0 H ILE A 60 4.530 1.755 -1.022 1.00 0.00 H new ATOM 0 HA ILE A 60 3.156 3.718 -2.488 1.00 0.00 H new ATOM 0 HB ILE A 60 5.204 2.457 -3.164 1.00 0.00 H new ATOM 0 HG12 ILE A 60 3.423 1.696 -5.441 1.00 0.00 H new ATOM 0 HG13 ILE A 60 3.082 3.305 -4.835 1.00 0.00 H new ATOM 0 HG21 ILE A 60 5.054 0.173 -4.111 1.00 0.00 H new ATOM 0 HG22 ILE A 60 4.604 0.204 -2.389 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.340 0.091 -3.637 1.00 0.00 H new ATOM 0 HD11 ILE A 60 4.847 3.382 -6.581 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.501 3.898 -5.008 1.00 0.00 H new ATOM 0 HD13 ILE A 60 5.848 2.265 -5.623 1.00 0.00 H new ATOM 32 N ILE A 61 1.488 0.958 -2.443 1.00 0.00 N ATOM 33 CA ILE A 61 0.159 0.398 -2.714 1.00 0.00 C ATOM 34 C ILE A 61 -1.009 0.990 -1.916 1.00 0.00 C ATOM 35 O ILE A 61 -2.127 0.523 -1.985 1.00 0.00 O ATOM 36 CB ILE A 61 0.275 -1.129 -2.511 1.00 0.00 C ATOM 37 CG1 ILE A 61 1.101 -1.522 -1.267 1.00 0.00 C ATOM 38 CG2 ILE A 61 0.903 -1.767 -3.770 1.00 0.00 C ATOM 39 CD1 ILE A 61 0.578 -0.803 -0.018 1.00 0.00 C ATOM 0 H ILE A 61 2.143 0.319 -1.992 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.109 0.668 -3.736 1.00 0.00 H new ATOM 0 HB ILE A 61 -0.735 -1.503 -2.347 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.052 -2.601 -1.118 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.149 -1.269 -1.426 1.00 0.00 H new ATOM 0 HG21 ILE A 61 0.986 -2.845 -3.629 1.00 0.00 H new ATOM 0 HG22 ILE A 61 0.272 -1.562 -4.635 1.00 0.00 H new ATOM 0 HG23 ILE A 61 1.894 -1.345 -3.936 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.175 -1.095 0.846 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.650 0.275 -0.162 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.463 -1.077 0.151 1.00 0.00 H new ATOM 51 N ARG A 62 -0.720 2.024 -1.178 1.00 0.00 N ATOM 52 CA ARG A 62 -1.751 2.721 -0.359 1.00 0.00 C ATOM 53 C ARG A 62 -1.635 4.186 -0.677 1.00 0.00 C ATOM 54 O ARG A 62 -2.619 4.878 -0.847 1.00 0.00 O ATOM 55 CB ARG A 62 -1.528 2.515 1.170 1.00 0.00 C ATOM 56 CG ARG A 62 -2.063 1.139 1.646 1.00 0.00 C ATOM 57 CD ARG A 62 -1.997 1.094 3.200 1.00 0.00 C ATOM 58 NE ARG A 62 -2.546 -0.198 3.736 1.00 0.00 N ATOM 59 CZ ARG A 62 -3.764 -0.602 3.477 1.00 0.00 C ATOM 60 NH1 ARG A 62 -4.733 0.266 3.420 1.00 0.00 N ATOM 61 NH2 ARG A 62 -3.977 -1.873 3.283 1.00 0.00 N ATOM 0 H ARG A 62 0.215 2.426 -1.106 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.735 2.317 -0.596 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.464 2.590 1.396 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -2.028 3.311 1.722 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.088 0.993 1.306 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -1.468 0.332 1.218 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -0.964 1.214 3.525 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -2.561 1.930 3.614 1.00 0.00 H new ATOM 0 HE ARG A 62 -1.949 -0.781 4.322 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.541 1.255 3.577 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -5.684 -0.044 3.219 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -3.202 -2.534 3.334 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -4.919 -2.207 3.080 1.00 0.00 H new ATOM 75 N ILE A 63 -0.424 4.636 -0.770 1.00 0.00 N ATOM 76 CA ILE A 63 -0.213 6.047 -1.077 1.00 0.00 C ATOM 77 C ILE A 63 -0.825 6.438 -2.428 1.00 0.00 C ATOM 78 O ILE A 63 -1.621 7.356 -2.510 1.00 0.00 O ATOM 79 CB ILE A 63 1.282 6.227 -0.998 1.00 0.00 C ATOM 80 CG1 ILE A 63 1.601 6.102 0.530 1.00 0.00 C ATOM 81 CG2 ILE A 63 1.682 7.557 -1.608 1.00 0.00 C ATOM 82 CD1 ILE A 63 2.888 6.775 0.878 1.00 0.00 C ATOM 0 H ILE A 63 0.422 4.080 -0.645 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.718 6.715 -0.380 1.00 0.00 H new ATOM 0 HB ILE A 63 1.852 5.490 -1.565 1.00 0.00 H new ATOM 0 HG12 ILE A 63 0.790 6.544 1.109 1.00 0.00 H new ATOM 0 HG13 ILE A 63 1.654 5.049 0.807 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.764 7.676 -1.545 1.00 0.00 H new ATOM 0 HG22 ILE A 63 1.374 7.585 -2.653 1.00 0.00 H new ATOM 0 HG23 ILE A 63 1.196 8.367 -1.065 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.077 6.668 1.946 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.702 6.315 0.317 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.825 7.833 0.625 1.00 0.00 H new ATOM 94 N LEU A 64 -0.453 5.723 -3.460 1.00 0.00 N ATOM 95 CA LEU A 64 -1.022 6.080 -4.801 1.00 0.00 C ATOM 96 C LEU A 64 -2.529 5.852 -4.778 1.00 0.00 C ATOM 97 O LEU A 64 -3.313 6.523 -5.426 1.00 0.00 O ATOM 98 CB LEU A 64 -0.390 5.195 -5.904 1.00 0.00 C ATOM 99 CG LEU A 64 1.164 5.230 -5.852 1.00 0.00 C ATOM 100 CD1 LEU A 64 1.709 4.329 -6.978 1.00 0.00 C ATOM 101 CD2 LEU A 64 1.708 6.663 -6.059 1.00 0.00 C ATOM 0 H LEU A 64 0.195 4.936 -3.440 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.803 7.126 -5.016 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.735 4.167 -5.788 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.729 5.536 -6.882 1.00 0.00 H new ATOM 0 HG LEU A 64 1.485 4.881 -4.871 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.799 4.341 -6.958 1.00 0.00 H new ATOM 0 HD12 LEU A 64 1.354 3.309 -6.832 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.360 4.700 -7.942 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.797 6.648 -6.016 1.00 0.00 H new ATOM 0 HD22 LEU A 64 1.388 7.037 -7.032 1.00 0.00 H new ATOM 0 HD23 LEU A 64 1.323 7.315 -5.275 1.00 0.00 H new ATOM 113 N GLN A 65 -2.885 4.888 -3.981 1.00 0.00 N ATOM 114 CA GLN A 65 -4.308 4.526 -3.852 1.00 0.00 C ATOM 115 C GLN A 65 -5.109 5.652 -3.263 1.00 0.00 C ATOM 116 O GLN A 65 -6.311 5.629 -3.391 1.00 0.00 O ATOM 117 CB GLN A 65 -4.380 3.262 -3.007 1.00 0.00 C ATOM 118 CG GLN A 65 -3.963 2.034 -3.893 1.00 0.00 C ATOM 119 CD GLN A 65 -2.600 2.243 -4.579 1.00 0.00 C ATOM 120 OE1 GLN A 65 -2.443 2.039 -5.762 1.00 0.00 O ATOM 121 NE2 GLN A 65 -1.576 2.652 -3.896 1.00 0.00 N ATOM 0 H GLN A 65 -2.243 4.336 -3.413 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.747 4.338 -4.832 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.719 3.347 -2.145 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -5.390 3.123 -2.622 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -3.921 1.139 -3.272 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -4.726 1.861 -4.652 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.669 2.835 -2.897 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.677 2.791 -4.358 1.00 0.00 H new ATOM 130 N GLN A 66 -4.494 6.617 -2.634 1.00 0.00 N ATOM 131 CA GLN A 66 -5.318 7.719 -2.082 1.00 0.00 C ATOM 132 C GLN A 66 -5.851 8.486 -3.297 1.00 0.00 C ATOM 133 O GLN A 66 -6.893 9.109 -3.241 1.00 0.00 O ATOM 134 CB GLN A 66 -4.425 8.628 -1.194 1.00 0.00 C ATOM 135 CG GLN A 66 -4.315 8.139 0.283 1.00 0.00 C ATOM 136 CD GLN A 66 -3.577 9.194 1.149 1.00 0.00 C ATOM 137 OE1 GLN A 66 -4.134 9.822 2.026 1.00 0.00 O ATOM 138 NE2 GLN A 66 -2.316 9.435 0.945 1.00 0.00 N ATOM 0 H GLN A 66 -3.488 6.687 -2.483 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.138 7.360 -1.460 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.426 8.678 -1.627 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -4.828 9.641 -1.204 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.311 7.959 0.688 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -3.780 7.190 0.320 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -1.811 8.929 0.218 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -1.831 10.130 1.512 1.00 0.00 H new ATOM 147 N LEU A 67 -5.110 8.406 -4.371 1.00 0.00 N ATOM 148 CA LEU A 67 -5.515 9.099 -5.614 1.00 0.00 C ATOM 149 C LEU A 67 -6.401 8.135 -6.390 1.00 0.00 C ATOM 150 O LEU A 67 -7.471 8.496 -6.844 1.00 0.00 O ATOM 151 CB LEU A 67 -4.276 9.467 -6.442 1.00 0.00 C ATOM 152 CG LEU A 67 -3.429 10.497 -5.652 1.00 0.00 C ATOM 153 CD1 LEU A 67 -2.446 9.803 -4.686 1.00 0.00 C ATOM 154 CD2 LEU A 67 -2.674 11.397 -6.634 1.00 0.00 C ATOM 0 H LEU A 67 -4.236 7.884 -4.434 1.00 0.00 H new ATOM 0 HA LEU A 67 -6.049 10.022 -5.390 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.685 8.575 -6.652 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.576 9.884 -7.403 1.00 0.00 H new ATOM 0 HG LEU A 67 -4.102 11.104 -5.047 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.870 10.557 -4.150 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.004 9.197 -3.972 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -1.769 9.164 -5.253 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.078 12.122 -6.079 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.018 10.788 -7.255 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.388 11.923 -7.268 1.00 0.00 H new ATOM 166 N LEU A 68 -5.946 6.914 -6.522 1.00 0.00 N ATOM 167 CA LEU A 68 -6.799 5.942 -7.287 1.00 0.00 C ATOM 168 C LEU A 68 -8.131 5.817 -6.571 1.00 0.00 C ATOM 169 O LEU A 68 -9.140 5.554 -7.198 1.00 0.00 O ATOM 170 CB LEU A 68 -6.162 4.536 -7.351 1.00 0.00 C ATOM 171 CG LEU A 68 -4.671 4.609 -7.714 1.00 0.00 C ATOM 172 CD1 LEU A 68 -4.147 3.180 -7.920 1.00 0.00 C ATOM 173 CD2 LEU A 68 -4.419 5.424 -9.001 1.00 0.00 C ATOM 0 H LEU A 68 -5.065 6.556 -6.155 1.00 0.00 H new ATOM 0 HA LEU A 68 -6.910 6.316 -8.305 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -6.279 4.038 -6.388 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -6.688 3.930 -8.089 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.151 5.111 -6.898 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -3.089 3.214 -8.179 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -4.278 2.609 -7.001 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.702 2.702 -8.727 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -3.350 5.446 -9.214 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -4.946 4.960 -9.835 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -4.782 6.442 -8.864 1.00 0.00 H new ATOM 185 N PHE A 69 -8.088 6.012 -5.275 1.00 0.00 N ATOM 186 CA PHE A 69 -9.344 5.917 -4.476 1.00 0.00 C ATOM 187 C PHE A 69 -10.398 6.770 -5.157 1.00 0.00 C ATOM 188 O PHE A 69 -11.523 6.358 -5.329 1.00 0.00 O ATOM 189 CB PHE A 69 -9.088 6.431 -3.032 1.00 0.00 C ATOM 190 CG PHE A 69 -10.396 6.452 -2.217 1.00 0.00 C ATOM 191 CD1 PHE A 69 -10.917 5.280 -1.701 1.00 0.00 C ATOM 192 CD2 PHE A 69 -11.064 7.643 -1.988 1.00 0.00 C ATOM 193 CE1 PHE A 69 -12.086 5.297 -0.965 1.00 0.00 C ATOM 194 CE2 PHE A 69 -12.234 7.662 -1.254 1.00 0.00 C ATOM 195 CZ PHE A 69 -12.744 6.488 -0.743 1.00 0.00 C ATOM 0 H PHE A 69 -7.246 6.230 -4.743 1.00 0.00 H new ATOM 0 HA PHE A 69 -9.682 4.882 -4.416 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -8.357 5.791 -2.538 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -8.661 7.433 -3.069 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -10.406 4.344 -1.875 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -10.667 8.565 -2.387 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -12.485 4.377 -0.563 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -12.748 8.596 -1.081 1.00 0.00 H new ATOM 0 HZ PHE A 69 -13.659 6.501 -0.169 1.00 0.00 H new ATOM 205 N ILE A 70 -9.983 7.937 -5.546 1.00 0.00 N ATOM 206 CA ILE A 70 -10.917 8.877 -6.217 1.00 0.00 C ATOM 207 C ILE A 70 -11.430 8.403 -7.573 1.00 0.00 C ATOM 208 O ILE A 70 -12.612 8.441 -7.851 1.00 0.00 O ATOM 209 CB ILE A 70 -10.196 10.224 -6.334 1.00 0.00 C ATOM 210 CG1 ILE A 70 -9.910 10.628 -4.847 1.00 0.00 C ATOM 211 CG2 ILE A 70 -11.110 11.254 -7.057 1.00 0.00 C ATOM 212 CD1 ILE A 70 -9.815 12.123 -4.677 1.00 0.00 C ATOM 0 H ILE A 70 -9.031 8.284 -5.428 1.00 0.00 H new ATOM 0 HA ILE A 70 -11.819 8.953 -5.610 1.00 0.00 H new ATOM 0 HB ILE A 70 -9.279 10.181 -6.921 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -10.702 10.240 -4.207 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -8.979 10.166 -4.518 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -10.590 12.209 -7.136 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -11.352 10.888 -8.055 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -12.029 11.388 -6.487 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -9.616 12.358 -3.631 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -9.005 12.509 -5.296 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -10.755 12.584 -4.980 1.00 0.00 H new ATOM 224 N HIS A 71 -10.527 7.949 -8.385 1.00 0.00 N ATOM 225 CA HIS A 71 -10.927 7.467 -9.749 1.00 0.00 C ATOM 226 C HIS A 71 -11.734 6.167 -9.701 1.00 0.00 C ATOM 227 O HIS A 71 -12.572 5.911 -10.547 1.00 0.00 O ATOM 228 CB HIS A 71 -9.649 7.259 -10.600 1.00 0.00 C ATOM 229 CG HIS A 71 -8.809 8.549 -10.620 1.00 0.00 C ATOM 230 ND1 HIS A 71 -7.561 8.558 -10.985 1.00 0.00 N ATOM 231 CD2 HIS A 71 -9.206 9.821 -10.275 1.00 0.00 C ATOM 232 CE1 HIS A 71 -7.255 9.822 -10.843 1.00 0.00 C ATOM 233 NE2 HIS A 71 -8.193 10.631 -10.423 1.00 0.00 N ATOM 0 H HIS A 71 -9.531 7.886 -8.175 1.00 0.00 H new ATOM 0 HA HIS A 71 -11.572 8.224 -10.196 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -9.060 6.439 -10.190 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.922 6.978 -11.617 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -10.193 10.102 -9.938 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -6.262 10.185 -11.065 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -8.145 11.636 -10.255 1.00 0.00 H new ATOM 241 N PHE A 72 -11.462 5.391 -8.689 1.00 0.00 N ATOM 242 CA PHE A 72 -12.152 4.095 -8.514 1.00 0.00 C ATOM 243 C PHE A 72 -13.464 4.421 -7.842 1.00 0.00 C ATOM 244 O PHE A 72 -14.469 3.804 -8.121 1.00 0.00 O ATOM 245 CB PHE A 72 -11.258 3.191 -7.640 1.00 0.00 C ATOM 246 CG PHE A 72 -11.862 1.782 -7.518 1.00 0.00 C ATOM 247 CD1 PHE A 72 -11.685 0.850 -8.528 1.00 0.00 C ATOM 248 CD2 PHE A 72 -12.585 1.426 -6.395 1.00 0.00 C ATOM 249 CE1 PHE A 72 -12.224 -0.418 -8.415 1.00 0.00 C ATOM 250 CE2 PHE A 72 -13.123 0.159 -6.281 1.00 0.00 C ATOM 251 CZ PHE A 72 -12.943 -0.764 -7.290 1.00 0.00 C ATOM 0 H PHE A 72 -10.777 5.610 -7.966 1.00 0.00 H new ATOM 0 HA PHE A 72 -12.337 3.565 -9.448 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -10.261 3.128 -8.075 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -11.146 3.631 -6.649 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -11.122 1.116 -9.410 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -12.730 2.144 -5.601 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -12.082 -1.138 -9.208 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -13.686 -0.110 -5.399 1.00 0.00 H new ATOM 0 HZ PHE A 72 -13.364 -1.755 -7.199 1.00 0.00 H new ATOM 261 N ARG A 73 -13.421 5.398 -6.968 1.00 0.00 N ATOM 262 CA ARG A 73 -14.678 5.769 -6.273 1.00 0.00 C ATOM 263 C ARG A 73 -15.614 6.327 -7.337 1.00 0.00 C ATOM 264 O ARG A 73 -16.678 5.786 -7.565 1.00 0.00 O ATOM 265 CB ARG A 73 -14.390 6.834 -5.175 1.00 0.00 C ATOM 266 CG ARG A 73 -15.623 7.171 -4.271 1.00 0.00 C ATOM 267 CD ARG A 73 -16.776 7.906 -5.009 1.00 0.00 C ATOM 268 NE ARG A 73 -17.831 6.917 -5.398 1.00 0.00 N ATOM 269 CZ ARG A 73 -19.005 6.964 -4.834 1.00 0.00 C ATOM 270 NH1 ARG A 73 -19.095 6.832 -3.543 1.00 0.00 N ATOM 271 NH2 ARG A 73 -20.045 7.138 -5.593 1.00 0.00 N ATOM 0 H ARG A 73 -12.592 5.937 -6.716 1.00 0.00 H new ATOM 0 HA ARG A 73 -15.127 4.909 -5.777 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -13.577 6.478 -4.543 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -14.044 7.750 -5.654 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -16.011 6.245 -3.847 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -15.289 7.789 -3.437 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -17.203 8.674 -4.365 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -16.391 8.411 -5.895 1.00 0.00 H new ATOM 0 HE ARG A 73 -17.631 6.208 -6.103 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -18.253 6.694 -2.985 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -20.008 6.867 -3.089 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -19.930 7.234 -6.602 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -20.977 7.179 -5.180 1.00 0.00 H new ATOM 285 N ILE A 74 -15.196 7.392 -7.967 1.00 0.00 N ATOM 286 CA ILE A 74 -16.047 8.010 -9.025 1.00 0.00 C ATOM 287 C ILE A 74 -16.379 6.930 -10.056 1.00 0.00 C ATOM 288 O ILE A 74 -17.528 6.743 -10.414 1.00 0.00 O ATOM 289 CB ILE A 74 -15.256 9.192 -9.671 1.00 0.00 C ATOM 290 CG1 ILE A 74 -15.026 10.283 -8.577 1.00 0.00 C ATOM 291 CG2 ILE A 74 -16.078 9.790 -10.843 1.00 0.00 C ATOM 292 CD1 ILE A 74 -14.208 11.467 -9.130 1.00 0.00 C ATOM 0 H ILE A 74 -14.306 7.859 -7.796 1.00 0.00 H new ATOM 0 HA ILE A 74 -16.977 8.404 -8.616 1.00 0.00 H new ATOM 0 HB ILE A 74 -14.299 8.840 -10.057 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -15.988 10.642 -8.211 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -14.505 9.844 -7.726 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -15.524 10.614 -11.292 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -16.255 9.020 -11.594 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -17.033 10.157 -10.468 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -14.065 12.209 -8.344 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -13.237 11.110 -9.473 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -14.743 11.921 -9.964 1.00 0.00 H new ATOM 304 N GLY A 75 -15.367 6.238 -10.500 1.00 0.00 N ATOM 305 CA GLY A 75 -15.587 5.163 -11.511 1.00 0.00 C ATOM 306 C GLY A 75 -16.693 4.204 -11.068 1.00 0.00 C ATOM 307 O GLY A 75 -17.668 3.994 -11.766 1.00 0.00 O ATOM 0 H GLY A 75 -14.398 6.369 -10.208 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -15.852 5.610 -12.469 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -14.661 4.609 -11.663 1.00 0.00 H new ATOM 311 N CYS A 76 -16.529 3.653 -9.897 1.00 0.00 N ATOM 312 CA CYS A 76 -17.537 2.687 -9.352 1.00 0.00 C ATOM 313 C CYS A 76 -18.938 3.222 -9.099 1.00 0.00 C ATOM 314 O CYS A 76 -19.831 2.495 -8.706 1.00 0.00 O ATOM 315 CB CYS A 76 -16.967 2.093 -8.052 1.00 0.00 C ATOM 316 SG CYS A 76 -15.527 1.010 -8.224 1.00 0.00 S ATOM 0 H CYS A 76 -15.733 3.830 -9.285 1.00 0.00 H new ATOM 0 HA CYS A 76 -17.685 1.946 -10.138 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -16.698 2.916 -7.390 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -17.759 1.531 -7.557 1.00 0.00 H new ATOM 0 HG CYS A 76 -14.748 1.157 -7.194 1.00 0.00 H new ATOM 322 N ARG A 77 -19.101 4.476 -9.357 1.00 0.00 N ATOM 323 CA ARG A 77 -20.433 5.115 -9.142 1.00 0.00 C ATOM 324 C ARG A 77 -21.275 4.837 -10.379 1.00 0.00 C ATOM 325 O ARG A 77 -22.486 4.875 -10.318 1.00 0.00 O ATOM 326 CB ARG A 77 -20.269 6.641 -8.944 1.00 0.00 C ATOM 327 CG ARG A 77 -21.602 7.218 -8.367 1.00 0.00 C ATOM 328 CD ARG A 77 -21.447 8.717 -8.032 1.00 0.00 C ATOM 329 NE ARG A 77 -22.725 9.235 -7.435 1.00 0.00 N ATOM 330 CZ ARG A 77 -23.150 8.811 -6.272 1.00 0.00 C ATOM 331 NH1 ARG A 77 -22.336 8.842 -5.254 1.00 0.00 N ATOM 332 NH2 ARG A 77 -24.375 8.373 -6.167 1.00 0.00 N ATOM 0 H ARG A 77 -18.373 5.097 -9.709 1.00 0.00 H new ATOM 0 HA ARG A 77 -20.912 4.711 -8.250 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -19.442 6.847 -8.264 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -20.029 7.121 -9.892 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -22.406 7.083 -9.091 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -21.885 6.667 -7.470 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -20.623 8.860 -7.333 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -21.201 9.278 -8.934 1.00 0.00 H new ATOM 0 HE ARG A 77 -23.271 9.929 -7.945 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -21.385 9.193 -5.372 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -22.650 8.516 -4.340 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -24.985 8.365 -6.984 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -24.722 8.039 -5.268 1.00 0.00 H new ATOM 346 N HIS A 78 -20.603 4.556 -11.469 1.00 0.00 N ATOM 347 CA HIS A 78 -21.293 4.263 -12.757 1.00 0.00 C ATOM 348 C HIS A 78 -22.482 3.317 -12.540 1.00 0.00 C ATOM 349 O HIS A 78 -23.491 3.426 -13.208 1.00 0.00 O ATOM 350 CB HIS A 78 -20.275 3.620 -13.728 1.00 0.00 C ATOM 351 CG HIS A 78 -20.068 2.134 -13.400 1.00 0.00 C ATOM 352 ND1 HIS A 78 -20.548 1.189 -14.146 1.00 0.00 N ATOM 353 CD2 HIS A 78 -19.395 1.594 -12.340 1.00 0.00 C ATOM 354 CE1 HIS A 78 -20.148 0.119 -13.511 1.00 0.00 C ATOM 355 NE2 HIS A 78 -19.450 0.292 -12.418 1.00 0.00 N ATOM 0 H HIS A 78 -19.585 4.518 -11.517 1.00 0.00 H new ATOM 0 HA HIS A 78 -21.678 5.192 -13.177 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -20.629 3.724 -14.754 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -19.323 4.147 -13.664 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -21.095 1.261 -15.004 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -18.897 2.155 -11.562 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -20.385 -0.870 -13.875 1.00 0.00 H new ATOM 363 N SER A 79 -22.311 2.410 -11.612 1.00 0.00 N ATOM 364 CA SER A 79 -23.409 1.427 -11.313 1.00 0.00 C ATOM 365 C SER A 79 -23.179 0.698 -9.978 1.00 0.00 C ATOM 366 O SER A 79 -23.633 -0.419 -9.799 1.00 0.00 O ATOM 367 CB SER A 79 -23.478 0.422 -12.521 1.00 0.00 C ATOM 368 OG SER A 79 -24.520 -0.517 -12.266 1.00 0.00 O ATOM 0 H SER A 79 -21.467 2.304 -11.049 1.00 0.00 H new ATOM 0 HA SER A 79 -24.359 1.949 -11.200 1.00 0.00 H new ATOM 0 HB2 SER A 79 -23.670 0.958 -13.450 1.00 0.00 H new ATOM 0 HB3 SER A 79 -22.525 -0.093 -12.641 1.00 0.00 H new ATOM 0 HG SER A 79 -24.427 -0.870 -11.357 1.00 0.00 H new ATOM 374 N ARG A 80 -22.481 1.359 -9.087 1.00 0.00 N ATOM 375 CA ARG A 80 -22.161 0.796 -7.729 1.00 0.00 C ATOM 376 C ARG A 80 -21.938 -0.733 -7.773 1.00 0.00 C ATOM 377 O ARG A 80 -22.389 -1.491 -6.939 1.00 0.00 O ATOM 378 CB ARG A 80 -23.338 1.215 -6.786 1.00 0.00 C ATOM 379 CG ARG A 80 -23.035 0.815 -5.313 1.00 0.00 C ATOM 380 CD ARG A 80 -23.639 1.842 -4.324 1.00 0.00 C ATOM 381 NE ARG A 80 -25.119 1.929 -4.504 1.00 0.00 N ATOM 382 CZ ARG A 80 -25.692 3.100 -4.512 1.00 0.00 C ATOM 383 NH1 ARG A 80 -25.745 3.751 -5.637 1.00 0.00 N ATOM 384 NH2 ARG A 80 -26.183 3.574 -3.401 1.00 0.00 N ATOM 0 H ARG A 80 -22.107 2.294 -9.246 1.00 0.00 H new ATOM 0 HA ARG A 80 -21.219 1.195 -7.352 1.00 0.00 H new ATOM 0 HB2 ARG A 80 -23.496 2.292 -6.850 1.00 0.00 H new ATOM 0 HB3 ARG A 80 -24.261 0.737 -7.115 1.00 0.00 H new ATOM 0 HG2 ARG A 80 -23.444 -0.175 -5.110 1.00 0.00 H new ATOM 0 HG3 ARG A 80 -21.957 0.752 -5.164 1.00 0.00 H new ATOM 0 HD2 ARG A 80 -23.407 1.550 -3.300 1.00 0.00 H new ATOM 0 HD3 ARG A 80 -23.188 2.821 -4.486 1.00 0.00 H new ATOM 0 HE ARG A 80 -25.675 1.082 -4.619 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -25.345 3.343 -6.482 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -26.187 4.669 -5.674 1.00 0.00 H new ATOM 0 HH21 ARG A 80 -26.116 3.030 -2.541 1.00 0.00 H new ATOM 0 HH22 ARG A 80 -26.634 4.489 -3.392 1.00 0.00 H new ATOM 398 N ILE A 81 -21.224 -1.122 -8.802 1.00 0.00 N ATOM 399 CA ILE A 81 -20.865 -2.559 -9.067 1.00 0.00 C ATOM 400 C ILE A 81 -22.044 -3.578 -8.885 1.00 0.00 C ATOM 401 O ILE A 81 -21.891 -4.781 -8.765 1.00 0.00 O ATOM 402 CB ILE A 81 -19.632 -2.792 -8.131 1.00 0.00 C ATOM 403 CG1 ILE A 81 -18.310 -2.214 -8.757 1.00 0.00 C ATOM 404 CG2 ILE A 81 -19.410 -4.262 -7.821 1.00 0.00 C ATOM 405 CD1 ILE A 81 -18.433 -0.746 -9.206 1.00 0.00 C ATOM 0 H ILE A 81 -20.858 -0.475 -9.501 1.00 0.00 H new ATOM 0 HA ILE A 81 -20.627 -2.743 -10.115 1.00 0.00 H new ATOM 0 HB ILE A 81 -19.865 -2.264 -7.206 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -17.505 -2.296 -8.026 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -18.026 -2.825 -9.614 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -18.543 -4.369 -7.169 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -20.291 -4.666 -7.323 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -19.236 -4.807 -8.749 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -17.484 -0.414 -9.628 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -19.215 -0.661 -9.960 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -18.687 -0.123 -8.348 1.00 0.00 H new ATOM 417 N GLY A 82 -23.221 -3.034 -8.899 1.00 0.00 N ATOM 418 CA GLY A 82 -24.491 -3.808 -8.744 1.00 0.00 C ATOM 419 C GLY A 82 -24.835 -4.747 -9.899 1.00 0.00 C ATOM 420 O GLY A 82 -25.987 -4.983 -10.198 1.00 0.00 O ATOM 0 H GLY A 82 -23.368 -2.032 -9.018 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -24.428 -4.395 -7.828 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -25.312 -3.103 -8.615 1.00 0.00 H new ATOM 424 N VAL A 83 -23.823 -5.265 -10.530 1.00 0.00 N ATOM 425 CA VAL A 83 -24.002 -6.199 -11.671 1.00 0.00 C ATOM 426 C VAL A 83 -24.552 -7.531 -11.134 1.00 0.00 C ATOM 427 O VAL A 83 -25.186 -8.274 -11.854 1.00 0.00 O ATOM 428 CB VAL A 83 -22.613 -6.365 -12.345 1.00 0.00 C ATOM 429 CG1 VAL A 83 -22.734 -7.241 -13.590 1.00 0.00 C ATOM 430 CG2 VAL A 83 -22.056 -4.982 -12.771 1.00 0.00 C ATOM 0 H VAL A 83 -22.849 -5.073 -10.294 1.00 0.00 H new ATOM 0 HA VAL A 83 -24.712 -5.827 -12.409 1.00 0.00 H new ATOM 0 HB VAL A 83 -21.939 -6.831 -11.626 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -21.754 -7.351 -14.054 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -23.114 -8.223 -13.308 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -23.421 -6.776 -14.297 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -21.082 -5.112 -13.242 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -22.742 -4.516 -13.478 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -21.952 -4.345 -11.892 1.00 0.00 H new ATOM 440 N THR A 84 -24.280 -7.790 -9.885 1.00 0.00 N ATOM 441 CA THR A 84 -24.745 -9.045 -9.215 1.00 0.00 C ATOM 442 C THR A 84 -25.218 -8.699 -7.801 1.00 0.00 C ATOM 443 O THR A 84 -26.378 -8.832 -7.458 1.00 0.00 O ATOM 444 CB THR A 84 -23.570 -10.042 -9.158 1.00 0.00 C ATOM 445 OG1 THR A 84 -22.496 -9.283 -8.606 1.00 0.00 O ATOM 446 CG2 THR A 84 -23.094 -10.447 -10.566 1.00 0.00 C ATOM 0 H THR A 84 -23.740 -7.169 -9.282 1.00 0.00 H new ATOM 0 HA THR A 84 -25.569 -9.496 -9.768 1.00 0.00 H new ATOM 0 HB THR A 84 -23.863 -10.936 -8.607 1.00 0.00 H new ATOM 0 HG1 THR A 84 -21.699 -9.849 -8.533 1.00 0.00 H new ATOM 0 HG21 THR A 84 -22.265 -11.150 -10.482 1.00 0.00 H new ATOM 0 HG22 THR A 84 -23.915 -10.917 -11.106 1.00 0.00 H new ATOM 0 HG23 THR A 84 -22.764 -9.560 -11.108 1.00 0.00 H new ATOM 454 N ARG A 85 -24.272 -8.269 -7.013 1.00 0.00 N ATOM 455 CA ARG A 85 -24.562 -7.882 -5.605 1.00 0.00 C ATOM 456 C ARG A 85 -25.442 -6.626 -5.678 1.00 0.00 C ATOM 457 O ARG A 85 -25.351 -5.878 -6.628 1.00 0.00 O ATOM 458 CB ARG A 85 -23.225 -7.599 -4.893 1.00 0.00 C ATOM 459 CG ARG A 85 -23.486 -7.332 -3.405 1.00 0.00 C ATOM 460 CD ARG A 85 -22.149 -7.068 -2.658 1.00 0.00 C ATOM 461 NE ARG A 85 -22.433 -6.788 -1.211 1.00 0.00 N ATOM 462 CZ ARG A 85 -23.512 -6.136 -0.879 1.00 0.00 C ATOM 463 NH1 ARG A 85 -23.650 -4.911 -1.291 1.00 0.00 N ATOM 464 NH2 ARG A 85 -24.412 -6.736 -0.158 1.00 0.00 N ATOM 0 H ARG A 85 -23.296 -8.168 -7.290 1.00 0.00 H new ATOM 0 HA ARG A 85 -25.077 -8.663 -5.046 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -22.552 -8.449 -5.009 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -22.733 -6.739 -5.347 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -24.147 -6.473 -3.294 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -23.996 -8.186 -2.960 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -21.491 -7.932 -2.750 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -21.629 -6.222 -3.108 1.00 0.00 H new ATOM 0 HE ARG A 85 -21.785 -7.106 -0.491 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -22.923 -4.480 -1.861 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -24.486 -4.381 -1.044 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -24.268 -7.701 0.138 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -25.263 -6.242 0.111 1.00 0.00 H new ATOM 478 N GLN A 86 -26.268 -6.407 -4.693 1.00 0.00 N ATOM 479 CA GLN A 86 -27.146 -5.197 -4.723 1.00 0.00 C ATOM 480 C GLN A 86 -26.527 -4.063 -3.885 1.00 0.00 C ATOM 481 O GLN A 86 -26.663 -2.931 -4.319 1.00 0.00 O ATOM 482 CB GLN A 86 -28.530 -5.607 -4.177 1.00 0.00 C ATOM 483 CG GLN A 86 -29.110 -6.738 -5.063 1.00 0.00 C ATOM 484 CD GLN A 86 -30.406 -7.227 -4.425 1.00 0.00 C ATOM 485 OE1 GLN A 86 -30.393 -7.891 -3.411 1.00 0.00 O ATOM 486 NE2 GLN A 86 -31.554 -6.936 -4.955 1.00 0.00 N ATOM 487 OXT GLN A 86 -25.953 -4.389 -2.859 1.00 0.00 O ATOM 0 H GLN A 86 -26.375 -7.006 -3.874 1.00 0.00 H new ATOM 0 HA GLN A 86 -27.248 -4.822 -5.741 1.00 0.00 H new ATOM 0 HB2 GLN A 86 -28.442 -5.946 -3.145 1.00 0.00 H new ATOM 0 HB3 GLN A 86 -29.202 -4.749 -4.174 1.00 0.00 H new ATOM 0 HG2 GLN A 86 -29.298 -6.372 -6.072 1.00 0.00 H new ATOM 0 HG3 GLN A 86 -28.396 -7.557 -5.149 1.00 0.00 H new ATOM 0 HE21 GLN A 86 -31.595 -6.379 -5.808 1.00 0.00 H new ATOM 0 HE22 GLN A 86 -32.415 -7.265 -4.518 1.00 0.00 H new TER 496 GLN A 86