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= -12.5! C(o=-12!,f=-5.6!) USER MOD Single : A 66 GLN : amide:sc= -0.0531 X(o=-0.053,f=-0.34) USER MOD Single : A 71 HIS : no HD1:sc= -0.157 X(o=-0.16,f=-0.0011) USER MOD Single : A 76 CYS SG : rot 116:sc= 0.00894 USER MOD Single : A 78 HIS : no HE2:sc= -2.25 K(o=-2.3,f=-6.2!) USER MOD Single : A 79 SER OG : rot -44:sc= 1.09 USER MOD Single : A 84 THR OG1 : rot 180:sc= -0.334 USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 59 5.340 3.472 1.419 1.00 0.00 N ATOM 2 CA ALA A 59 3.928 2.980 1.413 1.00 0.00 C ATOM 3 C ALA A 59 3.241 3.354 0.084 1.00 0.00 C ATOM 4 O ALA A 59 2.065 3.667 0.032 1.00 0.00 O ATOM 5 CB ALA A 59 3.160 3.614 2.593 1.00 0.00 C ATOM 0 HA ALA A 59 3.926 1.895 1.516 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.130 3.257 2.591 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.639 3.334 3.531 1.00 0.00 H new ATOM 0 HB3 ALA A 59 3.168 4.699 2.491 1.00 0.00 H new ATOM 13 N ILE A 60 4.003 3.306 -0.976 1.00 0.00 N ATOM 14 CA ILE A 60 3.450 3.649 -2.324 1.00 0.00 C ATOM 15 C ILE A 60 2.173 2.878 -2.633 1.00 0.00 C ATOM 16 O ILE A 60 1.261 3.415 -3.244 1.00 0.00 O ATOM 17 CB ILE A 60 4.575 3.378 -3.367 1.00 0.00 C ATOM 18 CG1 ILE A 60 4.058 3.786 -4.769 1.00 0.00 C ATOM 19 CG2 ILE A 60 5.039 1.901 -3.392 1.00 0.00 C ATOM 20 CD1 ILE A 60 5.158 4.563 -5.479 1.00 0.00 C ATOM 0 H ILE A 60 4.989 3.043 -0.969 1.00 0.00 H new ATOM 0 HA ILE A 60 3.158 4.699 -2.357 1.00 0.00 H new ATOM 0 HB ILE A 60 5.443 3.971 -3.078 1.00 0.00 H new ATOM 0 HG12 ILE A 60 3.786 2.902 -5.345 1.00 0.00 H new ATOM 0 HG13 ILE A 60 3.160 4.397 -4.679 1.00 0.00 H new ATOM 0 HG21 ILE A 60 5.823 1.779 -4.139 1.00 0.00 H new ATOM 0 HG22 ILE A 60 5.426 1.624 -2.411 1.00 0.00 H new ATOM 0 HG23 ILE A 60 4.195 1.259 -3.644 1.00 0.00 H new ATOM 0 HD11 ILE A 60 4.813 4.860 -6.469 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.407 5.452 -4.900 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.043 3.934 -5.576 1.00 0.00 H new ATOM 32 N ILE A 61 2.135 1.651 -2.182 1.00 0.00 N ATOM 33 CA ILE A 61 0.946 0.823 -2.432 1.00 0.00 C ATOM 34 C ILE A 61 -0.283 1.254 -1.626 1.00 0.00 C ATOM 35 O ILE A 61 -1.306 0.600 -1.625 1.00 0.00 O ATOM 36 CB ILE A 61 1.271 -0.666 -2.135 1.00 0.00 C ATOM 37 CG1 ILE A 61 2.274 -0.874 -0.977 1.00 0.00 C ATOM 38 CG2 ILE A 61 1.704 -1.378 -3.442 1.00 0.00 C ATOM 39 CD1 ILE A 61 3.738 -0.868 -1.465 1.00 0.00 C ATOM 0 H ILE A 61 2.881 1.198 -1.654 1.00 0.00 H new ATOM 0 HA ILE A 61 0.691 0.958 -3.483 1.00 0.00 H new ATOM 0 HB ILE A 61 0.355 -1.131 -1.771 1.00 0.00 H new ATOM 0 HG12 ILE A 61 2.137 -0.088 -0.235 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.062 -1.821 -0.481 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.931 -2.423 -3.229 1.00 0.00 H new ATOM 0 HG22 ILE A 61 0.895 -1.324 -4.171 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.590 -0.889 -3.846 1.00 0.00 H new ATOM 0 HD11 ILE A 61 4.405 -1.018 -0.616 1.00 0.00 H new ATOM 0 HD12 ILE A 61 3.884 -1.671 -2.187 1.00 0.00 H new ATOM 0 HD13 ILE A 61 3.960 0.089 -1.937 1.00 0.00 H new ATOM 51 N ARG A 62 -0.158 2.364 -0.955 1.00 0.00 N ATOM 52 CA ARG A 62 -1.277 2.904 -0.145 1.00 0.00 C ATOM 53 C ARG A 62 -1.390 4.344 -0.562 1.00 0.00 C ATOM 54 O ARG A 62 -2.469 4.814 -0.852 1.00 0.00 O ATOM 55 CB ARG A 62 -0.943 2.753 1.371 1.00 0.00 C ATOM 56 CG ARG A 62 -2.197 3.042 2.264 1.00 0.00 C ATOM 57 CD ARG A 62 -2.433 4.566 2.471 1.00 0.00 C ATOM 58 NE ARG A 62 -3.707 4.818 3.226 1.00 0.00 N ATOM 59 CZ ARG A 62 -4.109 4.042 4.200 1.00 0.00 C ATOM 60 NH1 ARG A 62 -3.576 4.191 5.379 1.00 0.00 N ATOM 61 NH2 ARG A 62 -5.026 3.149 3.955 1.00 0.00 N ATOM 0 H ARG A 62 0.691 2.929 -0.936 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.220 2.380 -0.302 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.580 1.744 1.566 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -0.139 3.438 1.638 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.079 2.599 1.802 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.069 2.561 3.234 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -1.593 4.997 3.015 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -2.475 5.065 1.503 1.00 0.00 H new ATOM 0 HE ARG A 62 -4.279 5.623 2.970 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -2.860 4.902 5.529 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -3.875 3.597 6.152 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -5.417 3.064 3.017 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -5.352 2.535 4.701 1.00 0.00 H new ATOM 75 N ILE A 63 -0.293 5.030 -0.620 1.00 0.00 N ATOM 76 CA ILE A 63 -0.361 6.433 -1.022 1.00 0.00 C ATOM 77 C ILE A 63 -1.032 6.611 -2.392 1.00 0.00 C ATOM 78 O ILE A 63 -1.966 7.380 -2.514 1.00 0.00 O ATOM 79 CB ILE A 63 1.076 6.918 -0.969 1.00 0.00 C ATOM 80 CG1 ILE A 63 1.446 6.962 0.558 1.00 0.00 C ATOM 81 CG2 ILE A 63 1.211 8.243 -1.700 1.00 0.00 C ATOM 82 CD1 ILE A 63 2.362 8.116 0.896 1.00 0.00 C ATOM 0 H ILE A 63 0.639 4.674 -0.406 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.992 7.028 -0.362 1.00 0.00 H new ATOM 0 HB ILE A 63 1.779 6.263 -1.483 1.00 0.00 H new ATOM 0 HG12 ILE A 63 0.533 7.042 1.148 1.00 0.00 H new ATOM 0 HG13 ILE A 63 1.927 6.025 0.840 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.247 8.580 -1.654 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.916 8.116 -2.742 1.00 0.00 H new ATOM 0 HG23 ILE A 63 0.567 8.986 -1.229 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.587 8.101 1.962 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.288 8.024 0.328 1.00 0.00 H new ATOM 0 HD13 ILE A 63 1.872 9.056 0.642 1.00 0.00 H new ATOM 94 N LEU A 64 -0.564 5.897 -3.384 1.00 0.00 N ATOM 95 CA LEU A 64 -1.210 6.074 -4.728 1.00 0.00 C ATOM 96 C LEU A 64 -2.666 5.643 -4.682 1.00 0.00 C ATOM 97 O LEU A 64 -3.512 6.172 -5.376 1.00 0.00 O ATOM 98 CB LEU A 64 -0.503 5.225 -5.806 1.00 0.00 C ATOM 99 CG LEU A 64 0.990 5.605 -5.945 1.00 0.00 C ATOM 100 CD1 LEU A 64 1.622 4.676 -7.002 1.00 0.00 C ATOM 101 CD2 LEU A 64 1.156 7.068 -6.415 1.00 0.00 C ATOM 0 H LEU A 64 0.203 5.226 -3.333 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.132 7.132 -4.980 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.587 4.169 -5.551 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -1.004 5.362 -6.764 1.00 0.00 H new ATOM 0 HG LEU A 64 1.474 5.498 -4.974 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.677 4.923 -7.120 1.00 0.00 H new ATOM 0 HD12 LEU A 64 1.526 3.639 -6.679 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.110 4.808 -7.955 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.217 7.304 -6.503 1.00 0.00 H new ATOM 0 HD22 LEU A 64 0.674 7.196 -7.384 1.00 0.00 H new ATOM 0 HD23 LEU A 64 0.694 7.738 -5.690 1.00 0.00 H new ATOM 113 N GLN A 65 -2.921 4.697 -3.830 1.00 0.00 N ATOM 114 CA GLN A 65 -4.292 4.162 -3.689 1.00 0.00 C ATOM 115 C GLN A 65 -5.232 5.254 -3.236 1.00 0.00 C ATOM 116 O GLN A 65 -6.421 5.142 -3.437 1.00 0.00 O ATOM 117 CB GLN A 65 -4.213 2.981 -2.702 1.00 0.00 C ATOM 118 CG GLN A 65 -3.554 1.746 -3.415 1.00 0.00 C ATOM 119 CD GLN A 65 -2.244 2.100 -4.141 1.00 0.00 C ATOM 120 OE1 GLN A 65 -2.070 1.818 -5.306 1.00 0.00 O ATOM 121 NE2 GLN A 65 -1.291 2.727 -3.519 1.00 0.00 N ATOM 0 H GLN A 65 -2.227 4.268 -3.218 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.692 3.804 -4.638 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.629 3.263 -1.826 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -5.211 2.721 -2.349 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -3.355 0.970 -2.676 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -4.260 1.329 -4.133 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.403 2.980 -2.537 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.431 2.966 -4.012 1.00 0.00 H new ATOM 130 N GLN A 66 -4.709 6.291 -2.643 1.00 0.00 N ATOM 131 CA GLN A 66 -5.599 7.383 -2.199 1.00 0.00 C ATOM 132 C GLN A 66 -6.109 8.102 -3.452 1.00 0.00 C ATOM 133 O GLN A 66 -7.172 8.689 -3.462 1.00 0.00 O ATOM 134 CB GLN A 66 -4.765 8.281 -1.296 1.00 0.00 C ATOM 135 CG GLN A 66 -4.334 7.465 -0.042 1.00 0.00 C ATOM 136 CD GLN A 66 -3.663 8.332 1.032 1.00 0.00 C ATOM 137 OE1 GLN A 66 -3.839 8.108 2.211 1.00 0.00 O ATOM 138 NE2 GLN A 66 -2.890 9.325 0.702 1.00 0.00 N ATOM 0 H GLN A 66 -3.716 6.423 -2.451 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.470 7.042 -1.639 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.887 8.644 -1.831 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.341 9.157 -0.997 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.210 6.977 0.387 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -3.647 6.676 -0.347 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -2.724 9.537 -0.282 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -2.450 9.892 1.427 1.00 0.00 H new ATOM 147 N LEU A 67 -5.320 8.023 -4.486 1.00 0.00 N ATOM 148 CA LEU A 67 -5.691 8.665 -5.772 1.00 0.00 C ATOM 149 C LEU A 67 -6.548 7.649 -6.502 1.00 0.00 C ATOM 150 O LEU A 67 -7.613 7.957 -7.000 1.00 0.00 O ATOM 151 CB LEU A 67 -4.447 8.989 -6.594 1.00 0.00 C ATOM 152 CG LEU A 67 -3.984 10.409 -6.212 1.00 0.00 C ATOM 153 CD1 LEU A 67 -2.637 10.612 -6.850 1.00 0.00 C ATOM 154 CD2 LEU A 67 -4.948 11.482 -6.813 1.00 0.00 C ATOM 0 H LEU A 67 -4.424 7.535 -4.493 1.00 0.00 H new ATOM 0 HA LEU A 67 -6.219 9.605 -5.610 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.658 8.264 -6.394 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.669 8.934 -7.660 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.962 10.511 -5.127 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -2.266 11.608 -6.607 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.940 9.863 -6.474 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.728 10.512 -7.932 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -4.605 12.478 -6.532 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -4.958 11.394 -7.899 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -5.955 11.323 -6.427 1.00 0.00 H new ATOM 166 N LEU A 68 -6.066 6.432 -6.543 1.00 0.00 N ATOM 167 CA LEU A 68 -6.864 5.375 -7.250 1.00 0.00 C ATOM 168 C LEU A 68 -8.236 5.323 -6.604 1.00 0.00 C ATOM 169 O LEU A 68 -9.231 5.095 -7.265 1.00 0.00 O ATOM 170 CB LEU A 68 -6.215 3.981 -7.104 1.00 0.00 C ATOM 171 CG LEU A 68 -4.729 4.001 -7.490 1.00 0.00 C ATOM 172 CD1 LEU A 68 -4.162 2.570 -7.404 1.00 0.00 C ATOM 173 CD2 LEU A 68 -4.524 4.544 -8.921 1.00 0.00 C ATOM 0 H LEU A 68 -5.183 6.127 -6.133 1.00 0.00 H new ATOM 0 HA LEU A 68 -6.915 5.624 -8.310 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -6.319 3.638 -6.075 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -6.745 3.266 -7.733 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.206 4.660 -6.797 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -3.107 2.580 -7.677 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -4.270 2.197 -6.386 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.708 1.921 -8.088 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -3.461 4.544 -9.161 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -5.056 3.910 -9.630 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -4.910 5.561 -8.983 1.00 0.00 H new ATOM 185 N PHE A 69 -8.233 5.548 -5.316 1.00 0.00 N ATOM 186 CA PHE A 69 -9.513 5.530 -4.544 1.00 0.00 C ATOM 187 C PHE A 69 -10.520 6.428 -5.244 1.00 0.00 C ATOM 188 O PHE A 69 -11.677 6.105 -5.381 1.00 0.00 O ATOM 189 CB PHE A 69 -9.249 6.041 -3.110 1.00 0.00 C ATOM 190 CG PHE A 69 -10.551 6.104 -2.295 1.00 0.00 C ATOM 191 CD1 PHE A 69 -11.335 7.245 -2.313 1.00 0.00 C ATOM 192 CD2 PHE A 69 -10.952 5.023 -1.531 1.00 0.00 C ATOM 193 CE1 PHE A 69 -12.501 7.308 -1.579 1.00 0.00 C ATOM 194 CE2 PHE A 69 -12.120 5.087 -0.796 1.00 0.00 C ATOM 195 CZ PHE A 69 -12.892 6.228 -0.820 1.00 0.00 C ATOM 0 H PHE A 69 -7.398 5.744 -4.764 1.00 0.00 H new ATOM 0 HA PHE A 69 -9.909 4.516 -4.491 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -8.536 5.384 -2.612 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -8.794 7.031 -3.152 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -11.031 8.094 -2.907 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -10.350 4.126 -1.509 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -13.106 8.202 -1.600 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -12.429 4.240 -0.201 1.00 0.00 H new ATOM 0 HZ PHE A 69 -13.804 6.275 -0.243 1.00 0.00 H new ATOM 205 N ILE A 70 -10.018 7.539 -5.682 1.00 0.00 N ATOM 206 CA ILE A 70 -10.878 8.521 -6.381 1.00 0.00 C ATOM 207 C ILE A 70 -11.314 8.047 -7.752 1.00 0.00 C ATOM 208 O ILE A 70 -12.473 8.123 -8.112 1.00 0.00 O ATOM 209 CB ILE A 70 -10.100 9.834 -6.462 1.00 0.00 C ATOM 210 CG1 ILE A 70 -9.836 10.220 -4.971 1.00 0.00 C ATOM 211 CG2 ILE A 70 -10.933 10.896 -7.217 1.00 0.00 C ATOM 212 CD1 ILE A 70 -9.749 11.714 -4.793 1.00 0.00 C ATOM 0 H ILE A 70 -9.040 7.812 -5.585 1.00 0.00 H new ATOM 0 HA ILE A 70 -11.803 8.656 -5.820 1.00 0.00 H new ATOM 0 HB ILE A 70 -9.164 9.755 -7.015 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -10.636 9.824 -4.345 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -8.908 9.758 -4.633 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -10.371 11.829 -7.270 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -11.145 10.542 -8.226 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -11.870 11.067 -6.688 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -9.565 11.945 -3.744 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -8.933 12.106 -5.400 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -10.687 12.173 -5.107 1.00 0.00 H new ATOM 224 N HIS A 71 -10.362 7.553 -8.480 1.00 0.00 N ATOM 225 CA HIS A 71 -10.682 7.066 -9.859 1.00 0.00 C ATOM 226 C HIS A 71 -11.555 5.806 -9.863 1.00 0.00 C ATOM 227 O HIS A 71 -12.295 5.557 -10.799 1.00 0.00 O ATOM 228 CB HIS A 71 -9.354 6.794 -10.589 1.00 0.00 C ATOM 229 CG HIS A 71 -8.471 8.053 -10.528 1.00 0.00 C ATOM 230 ND1 HIS A 71 -7.172 7.992 -10.515 1.00 0.00 N ATOM 231 CD2 HIS A 71 -8.881 9.368 -10.476 1.00 0.00 C ATOM 232 CE1 HIS A 71 -6.850 9.258 -10.456 1.00 0.00 C ATOM 233 NE2 HIS A 71 -7.823 10.132 -10.430 1.00 0.00 N ATOM 0 H HIS A 71 -9.387 7.462 -8.194 1.00 0.00 H new ATOM 0 HA HIS A 71 -11.262 7.836 -10.367 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -8.838 5.952 -10.128 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.546 6.521 -11.627 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -9.906 9.709 -10.474 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -5.817 9.571 -10.430 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -7.769 11.150 -10.385 1.00 0.00 H new ATOM 241 N PHE A 72 -11.463 5.044 -8.808 1.00 0.00 N ATOM 242 CA PHE A 72 -12.255 3.801 -8.710 1.00 0.00 C ATOM 243 C PHE A 72 -13.547 4.169 -8.023 1.00 0.00 C ATOM 244 O PHE A 72 -14.589 3.671 -8.396 1.00 0.00 O ATOM 245 CB PHE A 72 -11.470 2.749 -7.885 1.00 0.00 C ATOM 246 CG PHE A 72 -11.262 1.476 -8.727 1.00 0.00 C ATOM 247 CD1 PHE A 72 -10.456 1.504 -9.853 1.00 0.00 C ATOM 248 CD2 PHE A 72 -11.873 0.286 -8.376 1.00 0.00 C ATOM 249 CE1 PHE A 72 -10.265 0.365 -10.610 1.00 0.00 C ATOM 250 CE2 PHE A 72 -11.682 -0.852 -9.134 1.00 0.00 C ATOM 251 CZ PHE A 72 -10.879 -0.815 -10.251 1.00 0.00 C ATOM 0 H PHE A 72 -10.865 5.238 -8.005 1.00 0.00 H new ATOM 0 HA PHE A 72 -12.453 3.368 -9.690 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -10.506 3.157 -7.581 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -12.016 2.508 -6.973 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -9.972 2.425 -10.142 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -12.505 0.247 -7.501 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -9.633 0.399 -11.485 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -12.165 -1.775 -8.849 1.00 0.00 H new ATOM 0 HZ PHE A 72 -10.731 -1.706 -10.843 1.00 0.00 H new ATOM 261 N ARG A 73 -13.468 5.043 -7.046 1.00 0.00 N ATOM 262 CA ARG A 73 -14.735 5.404 -6.366 1.00 0.00 C ATOM 263 C ARG A 73 -15.598 6.155 -7.366 1.00 0.00 C ATOM 264 O ARG A 73 -16.713 5.758 -7.615 1.00 0.00 O ATOM 265 CB ARG A 73 -14.493 6.308 -5.118 1.00 0.00 C ATOM 266 CG ARG A 73 -15.868 6.578 -4.434 1.00 0.00 C ATOM 267 CD ARG A 73 -15.683 7.404 -3.150 1.00 0.00 C ATOM 268 NE ARG A 73 -17.030 7.652 -2.529 1.00 0.00 N ATOM 269 CZ ARG A 73 -17.553 6.834 -1.646 1.00 0.00 C ATOM 270 NH1 ARG A 73 -16.776 6.163 -0.847 1.00 0.00 N ATOM 271 NH2 ARG A 73 -18.850 6.709 -1.584 1.00 0.00 N ATOM 0 H ARG A 73 -12.620 5.499 -6.708 1.00 0.00 H new ATOM 0 HA ARG A 73 -15.220 4.492 -6.018 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -13.812 5.819 -4.421 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -14.026 7.247 -5.414 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -16.524 7.110 -5.123 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -16.354 5.632 -4.197 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -15.038 6.873 -2.450 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -15.194 8.351 -3.379 1.00 0.00 H new ATOM 0 HE ARG A 73 -17.554 8.483 -2.803 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -15.764 6.274 -0.908 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -17.179 5.526 -0.159 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -19.445 7.244 -2.217 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -19.269 6.077 -0.902 1.00 0.00 H new ATOM 285 N ILE A 74 -15.085 7.210 -7.933 1.00 0.00 N ATOM 286 CA ILE A 74 -15.901 7.974 -8.924 1.00 0.00 C ATOM 287 C ILE A 74 -16.234 7.084 -10.130 1.00 0.00 C ATOM 288 O ILE A 74 -17.214 7.311 -10.814 1.00 0.00 O ATOM 289 CB ILE A 74 -15.090 9.230 -9.360 1.00 0.00 C ATOM 290 CG1 ILE A 74 -14.834 10.104 -8.097 1.00 0.00 C ATOM 291 CG2 ILE A 74 -15.892 10.044 -10.409 1.00 0.00 C ATOM 292 CD1 ILE A 74 -14.060 11.385 -8.468 1.00 0.00 C ATOM 0 H ILE A 74 -14.149 7.575 -7.758 1.00 0.00 H new ATOM 0 HA ILE A 74 -16.844 8.290 -8.478 1.00 0.00 H new ATOM 0 HB ILE A 74 -14.144 8.927 -9.809 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -15.784 10.369 -7.633 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -14.269 9.532 -7.361 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -15.316 10.920 -10.707 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -16.085 9.422 -11.283 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -16.840 10.363 -9.975 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -13.892 11.981 -7.571 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -13.101 11.115 -8.910 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -14.640 11.965 -9.186 1.00 0.00 H new ATOM 304 N GLY A 75 -15.433 6.083 -10.370 1.00 0.00 N ATOM 305 CA GLY A 75 -15.700 5.184 -11.530 1.00 0.00 C ATOM 306 C GLY A 75 -16.816 4.175 -11.242 1.00 0.00 C ATOM 307 O GLY A 75 -17.863 4.179 -11.863 1.00 0.00 O ATOM 0 H GLY A 75 -14.609 5.849 -9.817 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -15.973 5.786 -12.397 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -14.787 4.648 -11.788 1.00 0.00 H new ATOM 311 N CYS A 76 -16.590 3.326 -10.275 1.00 0.00 N ATOM 312 CA CYS A 76 -17.620 2.288 -9.925 1.00 0.00 C ATOM 313 C CYS A 76 -18.957 2.806 -9.408 1.00 0.00 C ATOM 314 O CYS A 76 -19.894 2.056 -9.201 1.00 0.00 O ATOM 315 CB CYS A 76 -17.001 1.336 -8.881 1.00 0.00 C ATOM 316 SG CYS A 76 -15.529 0.410 -9.381 1.00 0.00 S ATOM 0 H CYS A 76 -15.741 3.301 -9.710 1.00 0.00 H new ATOM 0 HA CYS A 76 -17.871 1.793 -10.863 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -16.748 1.921 -7.997 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -17.766 0.620 -8.581 1.00 0.00 H new ATOM 0 HG CYS A 76 -14.516 0.781 -8.656 1.00 0.00 H new ATOM 322 N ARG A 77 -18.980 4.086 -9.241 1.00 0.00 N ATOM 323 CA ARG A 77 -20.188 4.794 -8.734 1.00 0.00 C ATOM 324 C ARG A 77 -21.156 5.039 -9.874 1.00 0.00 C ATOM 325 O ARG A 77 -22.329 5.237 -9.635 1.00 0.00 O ATOM 326 CB ARG A 77 -19.761 6.126 -8.114 1.00 0.00 C ATOM 327 CG ARG A 77 -20.870 6.654 -7.194 1.00 0.00 C ATOM 328 CD ARG A 77 -20.403 7.974 -6.543 1.00 0.00 C ATOM 329 NE ARG A 77 -21.307 8.313 -5.398 1.00 0.00 N ATOM 330 CZ ARG A 77 -22.604 8.348 -5.545 1.00 0.00 C ATOM 331 NH1 ARG A 77 -23.270 7.229 -5.568 1.00 0.00 N ATOM 332 NH2 ARG A 77 -23.180 9.507 -5.661 1.00 0.00 N ATOM 0 H ARG A 77 -18.188 4.698 -9.440 1.00 0.00 H new ATOM 0 HA ARG A 77 -20.684 4.183 -7.980 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -18.839 5.994 -7.548 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -19.552 6.852 -8.900 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -21.784 6.819 -7.764 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -21.103 5.917 -6.425 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -19.376 7.875 -6.192 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -20.413 8.778 -7.279 1.00 0.00 H new ATOM 0 HE ARG A 77 -20.902 8.521 -4.485 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -22.778 6.341 -5.472 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -24.284 7.241 -5.682 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -22.620 10.359 -5.636 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -24.192 9.564 -5.777 1.00 0.00 H new ATOM 346 N HIS A 78 -20.645 5.007 -11.079 1.00 0.00 N ATOM 347 CA HIS A 78 -21.504 5.236 -12.283 1.00 0.00 C ATOM 348 C HIS A 78 -22.809 4.432 -12.163 1.00 0.00 C ATOM 349 O HIS A 78 -23.837 4.824 -12.675 1.00 0.00 O ATOM 350 CB HIS A 78 -20.709 4.807 -13.541 1.00 0.00 C ATOM 351 CG HIS A 78 -20.824 3.299 -13.806 1.00 0.00 C ATOM 352 ND1 HIS A 78 -21.463 2.838 -14.842 1.00 0.00 N ATOM 353 CD2 HIS A 78 -20.314 2.264 -13.059 1.00 0.00 C ATOM 354 CE1 HIS A 78 -21.316 1.549 -14.684 1.00 0.00 C ATOM 355 NE2 HIS A 78 -20.640 1.140 -13.638 1.00 0.00 N ATOM 0 H HIS A 78 -19.661 4.831 -11.283 1.00 0.00 H new ATOM 0 HA HIS A 78 -21.768 6.291 -12.361 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -21.077 5.357 -14.407 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -19.660 5.074 -13.416 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -21.949 3.347 -15.580 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -19.741 2.363 -12.149 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -21.736 0.847 -15.389 1.00 0.00 H new ATOM 363 N SER A 79 -22.709 3.318 -11.486 1.00 0.00 N ATOM 364 CA SER A 79 -23.906 2.432 -11.283 1.00 0.00 C ATOM 365 C SER A 79 -23.633 1.426 -10.151 1.00 0.00 C ATOM 366 O SER A 79 -24.182 0.342 -10.124 1.00 0.00 O ATOM 367 CB SER A 79 -24.204 1.727 -12.645 1.00 0.00 C ATOM 368 OG SER A 79 -25.328 0.874 -12.443 1.00 0.00 O ATOM 0 H SER A 79 -21.847 2.977 -11.061 1.00 0.00 H new ATOM 0 HA SER A 79 -24.781 3.008 -10.980 1.00 0.00 H new ATOM 0 HB2 SER A 79 -24.415 2.463 -13.421 1.00 0.00 H new ATOM 0 HB3 SER A 79 -23.340 1.152 -12.977 1.00 0.00 H new ATOM 0 HG SER A 79 -25.222 0.388 -11.598 1.00 0.00 H new ATOM 374 N ARG A 80 -22.790 1.841 -9.245 1.00 0.00 N ATOM 375 CA ARG A 80 -22.389 1.015 -8.064 1.00 0.00 C ATOM 376 C ARG A 80 -22.029 -0.454 -8.410 1.00 0.00 C ATOM 377 O ARG A 80 -22.600 -1.415 -7.932 1.00 0.00 O ATOM 378 CB ARG A 80 -23.552 1.089 -7.043 1.00 0.00 C ATOM 379 CG ARG A 80 -23.101 0.479 -5.696 1.00 0.00 C ATOM 380 CD ARG A 80 -24.247 0.536 -4.687 1.00 0.00 C ATOM 381 NE ARG A 80 -23.782 -0.170 -3.457 1.00 0.00 N ATOM 382 CZ ARG A 80 -24.391 0.013 -2.323 1.00 0.00 C ATOM 383 NH1 ARG A 80 -25.659 -0.279 -2.249 1.00 0.00 N ATOM 384 NH2 ARG A 80 -23.699 0.476 -1.322 1.00 0.00 N ATOM 0 H ARG A 80 -22.343 2.758 -9.276 1.00 0.00 H new ATOM 0 HA ARG A 80 -21.467 1.422 -7.650 1.00 0.00 H new ATOM 0 HB2 ARG A 80 -23.858 2.125 -6.900 1.00 0.00 H new ATOM 0 HB3 ARG A 80 -24.419 0.551 -7.425 1.00 0.00 H new ATOM 0 HG2 ARG A 80 -22.786 -0.554 -5.843 1.00 0.00 H new ATOM 0 HG3 ARG A 80 -22.239 1.024 -5.311 1.00 0.00 H new ATOM 0 HD2 ARG A 80 -24.511 1.569 -4.462 1.00 0.00 H new ATOM 0 HD3 ARG A 80 -25.140 0.059 -5.091 1.00 0.00 H new ATOM 0 HE ARG A 80 -22.981 -0.800 -3.506 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -26.148 -0.641 -3.068 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -26.163 -0.146 -1.372 1.00 0.00 H new ATOM 0 HH21 ARG A 80 -22.708 0.684 -1.440 1.00 0.00 H new ATOM 0 HH22 ARG A 80 -24.148 0.630 -0.419 1.00 0.00 H new ATOM 398 N ILE A 81 -21.045 -0.579 -9.256 1.00 0.00 N ATOM 399 CA ILE A 81 -20.575 -1.935 -9.688 1.00 0.00 C ATOM 400 C ILE A 81 -19.693 -2.576 -8.600 1.00 0.00 C ATOM 401 O ILE A 81 -19.204 -3.682 -8.748 1.00 0.00 O ATOM 402 CB ILE A 81 -19.846 -1.710 -11.072 1.00 0.00 C ATOM 403 CG1 ILE A 81 -20.899 -1.789 -12.224 1.00 0.00 C ATOM 404 CG2 ILE A 81 -18.745 -2.760 -11.369 1.00 0.00 C ATOM 405 CD1 ILE A 81 -22.149 -0.924 -11.962 1.00 0.00 C ATOM 0 H ILE A 81 -20.539 0.203 -9.672 1.00 0.00 H new ATOM 0 HA ILE A 81 -21.389 -2.648 -9.822 1.00 0.00 H new ATOM 0 HB ILE A 81 -19.369 -0.732 -11.012 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -20.433 -1.470 -13.156 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -21.204 -2.827 -12.359 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -18.287 -2.544 -12.334 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -17.984 -2.720 -10.590 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -19.188 -3.755 -11.392 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -22.841 -1.022 -12.798 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -22.637 -1.257 -11.046 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -21.854 0.120 -11.856 1.00 0.00 H new ATOM 417 N GLY A 82 -19.507 -1.871 -7.514 1.00 0.00 N ATOM 418 CA GLY A 82 -18.664 -2.406 -6.388 1.00 0.00 C ATOM 419 C GLY A 82 -19.195 -3.767 -5.938 1.00 0.00 C ATOM 420 O GLY A 82 -18.475 -4.604 -5.440 1.00 0.00 O ATOM 0 H GLY A 82 -19.901 -0.944 -7.352 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -17.627 -2.500 -6.712 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -18.675 -1.708 -5.551 1.00 0.00 H new ATOM 424 N VAL A 83 -20.469 -3.938 -6.146 1.00 0.00 N ATOM 425 CA VAL A 83 -21.166 -5.198 -5.775 1.00 0.00 C ATOM 426 C VAL A 83 -20.581 -6.393 -6.555 1.00 0.00 C ATOM 427 O VAL A 83 -20.748 -7.538 -6.179 1.00 0.00 O ATOM 428 CB VAL A 83 -22.665 -4.977 -6.089 1.00 0.00 C ATOM 429 CG1 VAL A 83 -23.481 -6.208 -5.698 1.00 0.00 C ATOM 430 CG2 VAL A 83 -23.203 -3.755 -5.300 1.00 0.00 C ATOM 0 H VAL A 83 -21.073 -3.235 -6.571 1.00 0.00 H new ATOM 0 HA VAL A 83 -21.033 -5.435 -4.719 1.00 0.00 H new ATOM 0 HB VAL A 83 -22.762 -4.799 -7.160 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -24.533 -6.035 -5.926 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -23.126 -7.073 -6.258 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -23.367 -6.396 -4.630 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -24.259 -3.610 -5.529 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -23.085 -3.932 -4.231 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -22.644 -2.864 -5.584 1.00 0.00 H new ATOM 440 N THR A 84 -19.916 -6.116 -7.642 1.00 0.00 N ATOM 441 CA THR A 84 -19.322 -7.244 -8.439 1.00 0.00 C ATOM 442 C THR A 84 -17.935 -6.931 -9.032 1.00 0.00 C ATOM 443 O THR A 84 -17.335 -7.800 -9.628 1.00 0.00 O ATOM 444 CB THR A 84 -20.342 -7.602 -9.559 1.00 0.00 C ATOM 445 OG1 THR A 84 -21.589 -7.714 -8.880 1.00 0.00 O ATOM 446 CG2 THR A 84 -20.152 -9.046 -10.059 1.00 0.00 C ATOM 0 H THR A 84 -19.756 -5.180 -8.013 1.00 0.00 H new ATOM 0 HA THR A 84 -19.147 -8.087 -7.770 1.00 0.00 H new ATOM 0 HB THR A 84 -20.252 -6.874 -10.366 1.00 0.00 H new ATOM 0 HG1 THR A 84 -22.293 -7.939 -9.524 1.00 0.00 H new ATOM 0 HG21 THR A 84 -20.882 -9.260 -10.840 1.00 0.00 H new ATOM 0 HG22 THR A 84 -19.146 -9.162 -10.461 1.00 0.00 H new ATOM 0 HG23 THR A 84 -20.294 -9.740 -9.230 1.00 0.00 H new ATOM 454 N ARG A 85 -17.465 -5.721 -8.862 1.00 0.00 N ATOM 455 CA ARG A 85 -16.122 -5.268 -9.381 1.00 0.00 C ATOM 456 C ARG A 85 -15.652 -6.019 -10.656 1.00 0.00 C ATOM 457 O ARG A 85 -14.547 -6.518 -10.746 1.00 0.00 O ATOM 458 CB ARG A 85 -15.098 -5.443 -8.219 1.00 0.00 C ATOM 459 CG ARG A 85 -13.745 -4.743 -8.544 1.00 0.00 C ATOM 460 CD ARG A 85 -12.728 -5.045 -7.428 1.00 0.00 C ATOM 461 NE ARG A 85 -11.411 -4.463 -7.829 1.00 0.00 N ATOM 462 CZ ARG A 85 -10.312 -4.866 -7.254 1.00 0.00 C ATOM 463 NH1 ARG A 85 -10.083 -4.514 -6.023 1.00 0.00 N ATOM 464 NH2 ARG A 85 -9.484 -5.607 -7.933 1.00 0.00 N ATOM 0 H ARG A 85 -17.975 -4.992 -8.363 1.00 0.00 H new ATOM 0 HA ARG A 85 -16.203 -4.227 -9.693 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -15.513 -5.028 -7.301 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -14.927 -6.504 -8.040 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -13.363 -5.094 -9.503 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -13.893 -3.667 -8.634 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -13.062 -4.616 -6.483 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -12.638 -6.121 -7.276 1.00 0.00 H new ATOM 0 HE ARG A 85 -11.372 -3.748 -8.555 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -10.757 -3.933 -5.525 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -9.229 -4.819 -5.556 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -9.700 -5.862 -8.897 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -8.619 -5.932 -7.501 1.00 0.00 H new ATOM 478 N GLN A 86 -16.516 -6.082 -11.631 1.00 0.00 N ATOM 479 CA GLN A 86 -16.144 -6.787 -12.898 1.00 0.00 C ATOM 480 C GLN A 86 -15.246 -5.899 -13.782 1.00 0.00 C ATOM 481 O GLN A 86 -14.496 -6.484 -14.546 1.00 0.00 O ATOM 482 CB GLN A 86 -17.439 -7.161 -13.652 1.00 0.00 C ATOM 483 CG GLN A 86 -18.275 -8.107 -12.766 1.00 0.00 C ATOM 484 CD GLN A 86 -19.533 -8.534 -13.516 1.00 0.00 C ATOM 485 OE1 GLN A 86 -20.598 -7.992 -13.321 1.00 0.00 O ATOM 486 NE2 GLN A 86 -19.469 -9.499 -14.385 1.00 0.00 N ATOM 487 OXT GLN A 86 -15.361 -4.690 -13.649 1.00 0.00 O ATOM 0 H GLN A 86 -17.454 -5.682 -11.610 1.00 0.00 H new ATOM 0 HA GLN A 86 -15.579 -7.688 -12.657 1.00 0.00 H new ATOM 0 HB2 GLN A 86 -18.010 -6.263 -13.889 1.00 0.00 H new ATOM 0 HB3 GLN A 86 -17.198 -7.645 -14.598 1.00 0.00 H new ATOM 0 HG2 GLN A 86 -17.686 -8.983 -12.496 1.00 0.00 H new ATOM 0 HG3 GLN A 86 -18.546 -7.606 -11.837 1.00 0.00 H new ATOM 0 HE21 GLN A 86 -18.580 -9.967 -14.563 1.00 0.00 H new ATOM 0 HE22 GLN A 86 -20.307 -9.788 -14.889 1.00 0.00 H new TER 496 GLN A 86