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= -11.9! C(o=-12!,f=-6.9!) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 HIS : no HD1:sc= -0.151 X(o=-0.15,f=-0.015) USER MOD Single : A 76 CYS SG : rot 92:sc= 0.612 USER MOD Single : A 78 HIS : no HE2:sc= -3.24! C(o=-3.2!,f=-6.1!) USER MOD Single : A 79 SER OG : rot -39:sc= 1.18 USER MOD Single : A 84 THR OG1 : rot -25:sc= 0.891 USER MOD Single : A 86 GLN : amide:sc= -0.0948 X(o=-0.095,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 59 5.013 1.929 1.671 1.00 0.00 N ATOM 2 CA ALA A 59 3.565 1.606 1.493 1.00 0.00 C ATOM 3 C ALA A 59 3.048 2.237 0.187 1.00 0.00 C ATOM 4 O ALA A 59 1.897 2.614 0.081 1.00 0.00 O ATOM 5 CB ALA A 59 2.765 2.159 2.695 1.00 0.00 C ATOM 0 HA ALA A 59 3.438 0.525 1.440 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.708 1.925 2.567 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.129 1.703 3.615 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.893 3.240 2.751 1.00 0.00 H new ATOM 13 N ILE A 60 3.914 2.330 -0.785 1.00 0.00 N ATOM 14 CA ILE A 60 3.554 2.927 -2.115 1.00 0.00 C ATOM 15 C ILE A 60 2.198 2.459 -2.614 1.00 0.00 C ATOM 16 O ILE A 60 1.370 3.254 -3.030 1.00 0.00 O ATOM 17 CB ILE A 60 4.689 2.556 -3.119 1.00 0.00 C ATOM 18 CG1 ILE A 60 6.087 2.985 -2.563 1.00 0.00 C ATOM 19 CG2 ILE A 60 4.460 3.234 -4.488 1.00 0.00 C ATOM 20 CD1 ILE A 60 6.139 4.493 -2.198 1.00 0.00 C ATOM 0 H ILE A 60 4.880 2.011 -0.716 1.00 0.00 H new ATOM 0 HA ILE A 60 3.469 4.009 -2.016 1.00 0.00 H new ATOM 0 HB ILE A 60 4.669 1.474 -3.247 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.322 2.391 -1.679 1.00 0.00 H new ATOM 0 HG13 ILE A 60 6.854 2.767 -3.306 1.00 0.00 H new ATOM 0 HG21 ILE A 60 5.265 2.959 -5.169 1.00 0.00 H new ATOM 0 HG22 ILE A 60 3.506 2.906 -4.902 1.00 0.00 H new ATOM 0 HG23 ILE A 60 4.447 4.316 -4.360 1.00 0.00 H new ATOM 0 HD11 ILE A 60 7.130 4.741 -1.817 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.932 5.090 -3.086 1.00 0.00 H new ATOM 0 HD13 ILE A 60 5.392 4.708 -1.434 1.00 0.00 H new ATOM 32 N ILE A 61 2.013 1.173 -2.537 1.00 0.00 N ATOM 33 CA ILE A 61 0.750 0.576 -2.989 1.00 0.00 C ATOM 34 C ILE A 61 -0.512 0.974 -2.209 1.00 0.00 C ATOM 35 O ILE A 61 -1.589 0.463 -2.434 1.00 0.00 O ATOM 36 CB ILE A 61 0.976 -0.948 -2.987 1.00 0.00 C ATOM 37 CG1 ILE A 61 1.598 -1.489 -1.676 1.00 0.00 C ATOM 38 CG2 ILE A 61 1.902 -1.324 -4.176 1.00 0.00 C ATOM 39 CD1 ILE A 61 0.836 -0.997 -0.438 1.00 0.00 C ATOM 0 H ILE A 61 2.698 0.510 -2.174 1.00 0.00 H new ATOM 0 HA ILE A 61 0.525 0.969 -3.981 1.00 0.00 H new ATOM 0 HB ILE A 61 -0.008 -1.408 -3.079 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.595 -2.579 -1.695 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.639 -1.174 -1.611 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.067 -2.401 -4.182 1.00 0.00 H new ATOM 0 HG22 ILE A 61 1.432 -1.024 -5.112 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.858 -0.811 -4.069 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.304 -1.399 0.461 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.861 0.092 -0.404 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.199 -1.335 -0.490 1.00 0.00 H new ATOM 51 N ARG A 62 -0.346 1.899 -1.308 1.00 0.00 N ATOM 52 CA ARG A 62 -1.471 2.401 -0.476 1.00 0.00 C ATOM 53 C ARG A 62 -1.374 3.908 -0.510 1.00 0.00 C ATOM 54 O ARG A 62 -2.355 4.596 -0.708 1.00 0.00 O ATOM 55 CB ARG A 62 -1.325 1.840 0.969 1.00 0.00 C ATOM 56 CG ARG A 62 -2.573 2.204 1.815 1.00 0.00 C ATOM 57 CD ARG A 62 -2.446 1.672 3.268 1.00 0.00 C ATOM 58 NE ARG A 62 -2.487 0.172 3.279 1.00 0.00 N ATOM 59 CZ ARG A 62 -3.487 -0.454 3.843 1.00 0.00 C ATOM 60 NH1 ARG A 62 -3.526 -0.556 5.143 1.00 0.00 N ATOM 61 NH2 ARG A 62 -4.415 -0.956 3.082 1.00 0.00 N ATOM 0 H ARG A 62 0.551 2.341 -1.109 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.446 2.082 -0.845 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -1.203 0.757 0.936 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -0.429 2.248 1.436 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -2.700 3.286 1.832 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -3.465 1.785 1.349 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -1.512 2.020 3.710 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.256 2.069 3.880 1.00 0.00 H new ATOM 0 HE ARG A 62 -1.733 -0.361 2.845 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -2.781 -0.150 5.709 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -4.301 -1.042 5.593 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -4.353 -0.857 2.069 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -5.205 -1.449 3.499 1.00 0.00 H new ATOM 75 N ILE A 63 -0.184 4.390 -0.336 1.00 0.00 N ATOM 76 CA ILE A 63 0.027 5.838 -0.352 1.00 0.00 C ATOM 77 C ILE A 63 -0.465 6.489 -1.655 1.00 0.00 C ATOM 78 O ILE A 63 -1.150 7.494 -1.615 1.00 0.00 O ATOM 79 CB ILE A 63 1.514 6.001 -0.081 1.00 0.00 C ATOM 80 CG1 ILE A 63 1.657 5.924 1.458 1.00 0.00 C ATOM 81 CG2 ILE A 63 2.107 7.286 -0.657 1.00 0.00 C ATOM 82 CD1 ILE A 63 1.184 7.205 2.207 1.00 0.00 C ATOM 0 H ILE A 63 0.655 3.830 -0.182 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.561 6.363 0.401 1.00 0.00 H new ATOM 0 HB ILE A 63 2.083 5.219 -0.583 1.00 0.00 H new ATOM 0 HG12 ILE A 63 1.085 5.071 1.823 1.00 0.00 H new ATOM 0 HG13 ILE A 63 2.702 5.736 1.706 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.171 7.332 -0.424 1.00 0.00 H new ATOM 0 HG22 ILE A 63 1.972 7.296 -1.739 1.00 0.00 H new ATOM 0 HG23 ILE A 63 1.602 8.148 -0.220 1.00 0.00 H new ATOM 0 HD11 ILE A 63 1.318 7.069 3.280 1.00 0.00 H new ATOM 0 HD12 ILE A 63 1.772 8.060 1.873 1.00 0.00 H new ATOM 0 HD13 ILE A 63 0.130 7.384 1.992 1.00 0.00 H new ATOM 94 N LEU A 64 -0.118 5.904 -2.777 1.00 0.00 N ATOM 95 CA LEU A 64 -0.568 6.498 -4.085 1.00 0.00 C ATOM 96 C LEU A 64 -2.061 6.255 -4.313 1.00 0.00 C ATOM 97 O LEU A 64 -2.780 7.030 -4.922 1.00 0.00 O ATOM 98 CB LEU A 64 0.195 5.858 -5.271 1.00 0.00 C ATOM 99 CG LEU A 64 1.734 5.980 -5.134 1.00 0.00 C ATOM 100 CD1 LEU A 64 2.371 5.249 -6.335 1.00 0.00 C ATOM 101 CD2 LEU A 64 2.172 7.462 -5.179 1.00 0.00 C ATOM 0 H LEU A 64 0.446 5.057 -2.849 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.364 7.568 -4.034 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.076 4.805 -5.345 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.121 6.334 -6.199 1.00 0.00 H new ATOM 0 HG LEU A 64 2.049 5.549 -4.184 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.457 5.317 -6.268 1.00 0.00 H new ATOM 0 HD12 LEU A 64 2.071 4.201 -6.324 1.00 0.00 H new ATOM 0 HD13 LEU A 64 2.035 5.712 -7.263 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.256 7.524 -5.081 1.00 0.00 H new ATOM 0 HD22 LEU A 64 1.867 7.903 -6.128 1.00 0.00 H new ATOM 0 HD23 LEU A 64 1.702 8.005 -4.359 1.00 0.00 H new ATOM 113 N GLN A 65 -2.479 5.147 -3.777 1.00 0.00 N ATOM 114 CA GLN A 65 -3.892 4.734 -3.905 1.00 0.00 C ATOM 115 C GLN A 65 -4.836 5.753 -3.316 1.00 0.00 C ATOM 116 O GLN A 65 -6.006 5.725 -3.624 1.00 0.00 O ATOM 117 CB GLN A 65 -4.023 3.363 -3.233 1.00 0.00 C ATOM 118 CG GLN A 65 -3.455 2.256 -4.193 1.00 0.00 C ATOM 119 CD GLN A 65 -2.034 2.573 -4.692 1.00 0.00 C ATOM 120 OE1 GLN A 65 -1.738 2.522 -5.864 1.00 0.00 O ATOM 121 NE2 GLN A 65 -1.113 2.915 -3.848 1.00 0.00 N ATOM 0 H GLN A 65 -1.890 4.503 -3.249 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.173 4.665 -4.956 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.479 3.355 -2.288 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -5.068 3.158 -3.001 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -3.447 1.299 -3.672 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -4.120 2.148 -5.049 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.328 2.968 -2.852 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.173 3.131 -4.179 1.00 0.00 H new ATOM 130 N GLN A 66 -4.350 6.641 -2.493 1.00 0.00 N ATOM 131 CA GLN A 66 -5.264 7.651 -1.917 1.00 0.00 C ATOM 132 C GLN A 66 -5.803 8.488 -3.072 1.00 0.00 C ATOM 133 O GLN A 66 -6.896 9.013 -3.005 1.00 0.00 O ATOM 134 CB GLN A 66 -4.467 8.529 -0.913 1.00 0.00 C ATOM 135 CG GLN A 66 -4.352 7.916 0.512 1.00 0.00 C ATOM 136 CD GLN A 66 -3.706 8.945 1.471 1.00 0.00 C ATOM 137 OE1 GLN A 66 -4.328 9.475 2.368 1.00 0.00 O ATOM 138 NE2 GLN A 66 -2.455 9.268 1.323 1.00 0.00 N ATOM 0 H GLN A 66 -3.375 6.707 -2.201 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.095 7.190 -1.382 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.465 8.695 -1.308 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -4.947 9.505 -0.840 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.339 7.633 0.878 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -3.751 7.007 0.480 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -1.903 8.841 0.579 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -2.026 9.948 1.951 1.00 0.00 H new ATOM 147 N LEU A 67 -5.012 8.571 -4.105 1.00 0.00 N ATOM 148 CA LEU A 67 -5.419 9.354 -5.293 1.00 0.00 C ATOM 149 C LEU A 67 -6.205 8.446 -6.226 1.00 0.00 C ATOM 150 O LEU A 67 -7.227 8.817 -6.769 1.00 0.00 O ATOM 151 CB LEU A 67 -4.180 9.891 -6.006 1.00 0.00 C ATOM 152 CG LEU A 67 -3.416 10.856 -5.058 1.00 0.00 C ATOM 153 CD1 LEU A 67 -2.454 10.100 -4.104 1.00 0.00 C ATOM 154 CD2 LEU A 67 -2.645 11.871 -5.896 1.00 0.00 C ATOM 0 H LEU A 67 -4.097 8.126 -4.173 1.00 0.00 H new ATOM 0 HA LEU A 67 -6.039 10.198 -4.991 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.532 9.066 -6.303 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.469 10.413 -6.918 1.00 0.00 H new ATOM 0 HG LEU A 67 -4.146 11.367 -4.430 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.942 10.816 -3.461 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.024 9.403 -3.490 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -1.719 9.549 -4.690 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.106 12.552 -5.237 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -1.935 11.349 -6.538 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.342 12.438 -6.513 1.00 0.00 H new ATOM 166 N LEU A 68 -5.710 7.249 -6.385 1.00 0.00 N ATOM 167 CA LEU A 68 -6.438 6.300 -7.297 1.00 0.00 C ATOM 168 C LEU A 68 -7.786 5.990 -6.682 1.00 0.00 C ATOM 169 O LEU A 68 -8.715 5.628 -7.387 1.00 0.00 O ATOM 170 CB LEU A 68 -5.632 4.993 -7.466 1.00 0.00 C ATOM 171 CG LEU A 68 -4.133 5.300 -7.681 1.00 0.00 C ATOM 172 CD1 LEU A 68 -3.391 3.981 -7.946 1.00 0.00 C ATOM 173 CD2 LEU A 68 -3.907 6.235 -8.890 1.00 0.00 C ATOM 0 H LEU A 68 -4.864 6.889 -5.944 1.00 0.00 H new ATOM 0 HA LEU A 68 -6.563 6.756 -8.279 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -5.757 4.366 -6.583 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -6.018 4.429 -8.315 1.00 0.00 H new ATOM 0 HG LEU A 68 -3.759 5.796 -6.785 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -2.331 4.184 -8.100 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.513 3.317 -7.090 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -3.802 3.505 -8.836 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -2.840 6.427 -9.007 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -4.292 5.762 -9.793 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -4.429 7.177 -8.724 1.00 0.00 H new ATOM 185 N PHE A 69 -7.839 6.151 -5.380 1.00 0.00 N ATOM 186 CA PHE A 69 -9.113 5.883 -4.659 1.00 0.00 C ATOM 187 C PHE A 69 -10.199 6.625 -5.402 1.00 0.00 C ATOM 188 O PHE A 69 -11.230 6.073 -5.723 1.00 0.00 O ATOM 189 CB PHE A 69 -9.043 6.403 -3.195 1.00 0.00 C ATOM 190 CG PHE A 69 -9.177 5.235 -2.199 1.00 0.00 C ATOM 191 CD1 PHE A 69 -10.399 4.617 -1.990 1.00 0.00 C ATOM 192 CD2 PHE A 69 -8.075 4.787 -1.491 1.00 0.00 C ATOM 193 CE1 PHE A 69 -10.508 3.574 -1.088 1.00 0.00 C ATOM 194 CE2 PHE A 69 -8.181 3.748 -0.592 1.00 0.00 C ATOM 195 CZ PHE A 69 -9.399 3.140 -0.389 1.00 0.00 C ATOM 0 H PHE A 69 -7.060 6.454 -4.795 1.00 0.00 H new ATOM 0 HA PHE A 69 -9.307 4.811 -4.622 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -8.098 6.921 -3.032 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -9.838 7.129 -3.022 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -11.270 4.951 -2.534 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -7.116 5.260 -1.646 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -11.464 3.097 -0.930 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -7.311 3.412 -0.048 1.00 0.00 H new ATOM 0 HZ PHE A 69 -9.487 2.326 0.315 1.00 0.00 H new ATOM 205 N ILE A 70 -9.913 7.867 -5.670 1.00 0.00 N ATOM 206 CA ILE A 70 -10.893 8.709 -6.389 1.00 0.00 C ATOM 207 C ILE A 70 -11.358 8.110 -7.710 1.00 0.00 C ATOM 208 O ILE A 70 -12.532 7.888 -7.932 1.00 0.00 O ATOM 209 CB ILE A 70 -10.257 10.095 -6.602 1.00 0.00 C ATOM 210 CG1 ILE A 70 -10.108 10.734 -5.199 1.00 0.00 C ATOM 211 CG2 ILE A 70 -11.172 11.005 -7.455 1.00 0.00 C ATOM 212 CD1 ILE A 70 -8.694 10.595 -4.685 1.00 0.00 C ATOM 0 H ILE A 70 -9.040 8.332 -5.420 1.00 0.00 H new ATOM 0 HA ILE A 70 -11.795 8.782 -5.781 1.00 0.00 H new ATOM 0 HB ILE A 70 -9.303 9.989 -7.119 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -10.379 11.789 -5.246 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -10.799 10.258 -4.504 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -10.696 11.977 -7.588 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -11.337 10.545 -8.429 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -12.129 11.136 -6.949 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -8.619 11.052 -3.699 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -8.434 9.539 -4.616 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -8.007 11.093 -5.369 1.00 0.00 H new ATOM 224 N HIS A 71 -10.410 7.844 -8.553 1.00 0.00 N ATOM 225 CA HIS A 71 -10.759 7.265 -9.892 1.00 0.00 C ATOM 226 C HIS A 71 -11.600 5.989 -9.833 1.00 0.00 C ATOM 227 O HIS A 71 -12.525 5.807 -10.603 1.00 0.00 O ATOM 228 CB HIS A 71 -9.448 6.990 -10.646 1.00 0.00 C ATOM 229 CG HIS A 71 -8.700 8.311 -10.880 1.00 0.00 C ATOM 230 ND1 HIS A 71 -7.458 8.329 -11.256 1.00 0.00 N ATOM 231 CD2 HIS A 71 -9.170 9.600 -10.750 1.00 0.00 C ATOM 232 CE1 HIS A 71 -7.224 9.613 -11.339 1.00 0.00 C ATOM 233 NE2 HIS A 71 -8.207 10.428 -11.049 1.00 0.00 N ATOM 0 H HIS A 71 -9.415 7.997 -8.386 1.00 0.00 H new ATOM 0 HA HIS A 71 -11.383 7.996 -10.406 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -8.824 6.304 -10.073 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.660 6.507 -11.600 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -10.170 9.879 -10.450 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -6.255 9.987 -11.636 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -8.217 11.448 -11.055 1.00 0.00 H new ATOM 241 N PHE A 72 -11.261 5.145 -8.901 1.00 0.00 N ATOM 242 CA PHE A 72 -12.000 3.867 -8.760 1.00 0.00 C ATOM 243 C PHE A 72 -13.266 4.119 -7.978 1.00 0.00 C ATOM 244 O PHE A 72 -14.218 3.368 -8.079 1.00 0.00 O ATOM 245 CB PHE A 72 -11.103 2.839 -8.028 1.00 0.00 C ATOM 246 CG PHE A 72 -9.963 2.287 -8.924 1.00 0.00 C ATOM 247 CD1 PHE A 72 -9.552 2.905 -10.099 1.00 0.00 C ATOM 248 CD2 PHE A 72 -9.326 1.117 -8.544 1.00 0.00 C ATOM 249 CE1 PHE A 72 -8.537 2.368 -10.865 1.00 0.00 C ATOM 250 CE2 PHE A 72 -8.310 0.582 -9.312 1.00 0.00 C ATOM 251 CZ PHE A 72 -7.916 1.206 -10.472 1.00 0.00 C ATOM 0 H PHE A 72 -10.504 5.287 -8.232 1.00 0.00 H new ATOM 0 HA PHE A 72 -12.261 3.468 -9.740 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -10.669 3.307 -7.144 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -11.719 2.010 -7.680 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -10.033 3.818 -10.417 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -9.628 0.617 -7.636 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -8.230 2.862 -11.775 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -7.823 -0.330 -9.000 1.00 0.00 H new ATOM 0 HZ PHE A 72 -7.122 0.785 -11.072 1.00 0.00 H new ATOM 261 N ARG A 73 -13.251 5.180 -7.219 1.00 0.00 N ATOM 262 CA ARG A 73 -14.459 5.480 -6.422 1.00 0.00 C ATOM 263 C ARG A 73 -15.569 5.975 -7.350 1.00 0.00 C ATOM 264 O ARG A 73 -16.696 5.523 -7.297 1.00 0.00 O ATOM 265 CB ARG A 73 -14.122 6.554 -5.362 1.00 0.00 C ATOM 266 CG ARG A 73 -15.351 6.942 -4.497 1.00 0.00 C ATOM 267 CD ARG A 73 -15.883 5.745 -3.670 1.00 0.00 C ATOM 268 NE ARG A 73 -16.806 4.908 -4.501 1.00 0.00 N ATOM 269 CZ ARG A 73 -17.695 4.177 -3.889 1.00 0.00 C ATOM 270 NH1 ARG A 73 -18.810 4.744 -3.537 1.00 0.00 N ATOM 271 NH2 ARG A 73 -17.448 2.921 -3.648 1.00 0.00 N ATOM 0 H ARG A 73 -12.474 5.833 -7.121 1.00 0.00 H new ATOM 0 HA ARG A 73 -14.801 4.579 -5.913 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -13.328 6.183 -4.714 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -13.737 7.444 -5.861 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -15.078 7.754 -3.824 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -16.145 7.317 -5.143 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -15.049 5.138 -3.318 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -16.408 6.109 -2.787 1.00 0.00 H new ATOM 0 HE ARG A 73 -16.741 4.910 -5.519 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -18.967 5.731 -3.741 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -19.528 4.202 -3.056 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -16.560 2.511 -3.938 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -18.142 2.347 -3.169 1.00 0.00 H new ATOM 285 N ILE A 74 -15.167 6.908 -8.171 1.00 0.00 N ATOM 286 CA ILE A 74 -16.070 7.547 -9.174 1.00 0.00 C ATOM 287 C ILE A 74 -16.538 6.526 -10.224 1.00 0.00 C ATOM 288 O ILE A 74 -17.714 6.419 -10.521 1.00 0.00 O ATOM 289 CB ILE A 74 -15.281 8.714 -9.848 1.00 0.00 C ATOM 290 CG1 ILE A 74 -14.924 9.789 -8.771 1.00 0.00 C ATOM 291 CG2 ILE A 74 -16.116 9.363 -10.986 1.00 0.00 C ATOM 292 CD1 ILE A 74 -14.093 10.940 -9.390 1.00 0.00 C ATOM 0 H ILE A 74 -14.212 7.267 -8.188 1.00 0.00 H new ATOM 0 HA ILE A 74 -16.964 7.930 -8.682 1.00 0.00 H new ATOM 0 HB ILE A 74 -14.367 8.312 -10.284 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -15.839 10.190 -8.335 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -14.362 9.325 -7.961 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -15.545 10.173 -11.440 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -16.345 8.613 -11.743 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -17.045 9.759 -10.575 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -13.858 11.674 -8.619 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -13.168 10.539 -9.803 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -14.668 11.418 -10.183 1.00 0.00 H new ATOM 304 N GLY A 75 -15.595 5.790 -10.753 1.00 0.00 N ATOM 305 CA GLY A 75 -15.945 4.771 -11.796 1.00 0.00 C ATOM 306 C GLY A 75 -17.088 3.868 -11.335 1.00 0.00 C ATOM 307 O GLY A 75 -18.063 3.630 -12.025 1.00 0.00 O ATOM 0 H GLY A 75 -14.605 5.847 -10.513 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -16.229 5.276 -12.719 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -15.068 4.164 -12.022 1.00 0.00 H new ATOM 311 N CYS A 76 -16.935 3.395 -10.135 1.00 0.00 N ATOM 312 CA CYS A 76 -17.957 2.490 -9.535 1.00 0.00 C ATOM 313 C CYS A 76 -19.309 3.109 -9.210 1.00 0.00 C ATOM 314 O CYS A 76 -20.148 2.460 -8.611 1.00 0.00 O ATOM 315 CB CYS A 76 -17.368 1.909 -8.263 1.00 0.00 C ATOM 316 SG CYS A 76 -15.929 0.824 -8.424 1.00 0.00 S ATOM 0 H CYS A 76 -16.136 3.597 -9.534 1.00 0.00 H new ATOM 0 HA CYS A 76 -18.176 1.746 -10.301 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -17.092 2.738 -7.612 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -18.154 1.351 -7.753 1.00 0.00 H new ATOM 0 HG CYS A 76 -14.841 1.527 -8.313 1.00 0.00 H new ATOM 322 N ARG A 77 -19.505 4.320 -9.618 1.00 0.00 N ATOM 323 CA ARG A 77 -20.804 4.990 -9.316 1.00 0.00 C ATOM 324 C ARG A 77 -21.874 4.759 -10.366 1.00 0.00 C ATOM 325 O ARG A 77 -23.025 4.566 -10.035 1.00 0.00 O ATOM 326 CB ARG A 77 -20.548 6.511 -9.141 1.00 0.00 C ATOM 327 CG ARG A 77 -21.641 7.074 -8.199 1.00 0.00 C ATOM 328 CD ARG A 77 -21.368 8.550 -7.862 1.00 0.00 C ATOM 329 NE ARG A 77 -22.110 8.856 -6.600 1.00 0.00 N ATOM 330 CZ ARG A 77 -23.162 9.627 -6.597 1.00 0.00 C ATOM 331 NH1 ARG A 77 -22.998 10.916 -6.681 1.00 0.00 N ATOM 332 NH2 ARG A 77 -24.335 9.070 -6.506 1.00 0.00 N ATOM 0 H ARG A 77 -18.833 4.879 -10.144 1.00 0.00 H new ATOM 0 HA ARG A 77 -21.191 4.546 -8.399 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -19.557 6.685 -8.722 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -20.579 7.016 -10.106 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -22.618 6.980 -8.672 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -21.673 6.487 -7.281 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -20.300 8.725 -7.733 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -21.702 9.198 -8.672 1.00 0.00 H new ATOM 0 HE ARG A 77 -21.786 8.452 -5.721 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -22.058 11.307 -6.748 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -23.809 11.534 -6.680 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -24.414 8.055 -6.439 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -25.175 9.648 -6.501 1.00 0.00 H new ATOM 346 N HIS A 78 -21.473 4.766 -11.603 1.00 0.00 N ATOM 347 CA HIS A 78 -22.422 4.562 -12.746 1.00 0.00 C ATOM 348 C HIS A 78 -23.481 3.461 -12.524 1.00 0.00 C ATOM 349 O HIS A 78 -24.570 3.521 -13.056 1.00 0.00 O ATOM 350 CB HIS A 78 -21.589 4.233 -13.997 1.00 0.00 C ATOM 351 CG HIS A 78 -21.141 2.762 -14.022 1.00 0.00 C ATOM 352 ND1 HIS A 78 -21.344 2.018 -15.071 1.00 0.00 N ATOM 353 CD2 HIS A 78 -20.506 2.032 -13.040 1.00 0.00 C ATOM 354 CE1 HIS A 78 -20.828 0.881 -14.690 1.00 0.00 C ATOM 355 NE2 HIS A 78 -20.312 0.824 -13.489 1.00 0.00 N ATOM 0 H HIS A 78 -20.503 4.908 -11.884 1.00 0.00 H new ATOM 0 HA HIS A 78 -22.992 5.485 -12.854 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -22.176 4.448 -14.890 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -20.712 4.879 -14.029 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -21.789 2.260 -15.957 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -20.219 2.398 -12.066 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -20.827 0.020 -15.342 1.00 0.00 H new ATOM 363 N SER A 79 -23.116 2.487 -11.743 1.00 0.00 N ATOM 364 CA SER A 79 -24.047 1.348 -11.441 1.00 0.00 C ATOM 365 C SER A 79 -23.730 0.879 -10.026 1.00 0.00 C ATOM 366 O SER A 79 -23.874 -0.288 -9.713 1.00 0.00 O ATOM 367 CB SER A 79 -23.790 0.239 -12.504 1.00 0.00 C ATOM 368 OG SER A 79 -24.595 -0.884 -12.155 1.00 0.00 O ATOM 0 H SER A 79 -22.203 2.423 -11.292 1.00 0.00 H new ATOM 0 HA SER A 79 -25.100 1.625 -11.489 1.00 0.00 H new ATOM 0 HB2 SER A 79 -24.044 0.598 -13.501 1.00 0.00 H new ATOM 0 HB3 SER A 79 -22.736 -0.036 -12.523 1.00 0.00 H new ATOM 0 HG SER A 79 -24.591 -0.999 -11.182 1.00 0.00 H new ATOM 374 N ARG A 80 -23.315 1.833 -9.230 1.00 0.00 N ATOM 375 CA ARG A 80 -22.935 1.602 -7.800 1.00 0.00 C ATOM 376 C ARG A 80 -22.297 0.208 -7.665 1.00 0.00 C ATOM 377 O ARG A 80 -22.729 -0.665 -6.937 1.00 0.00 O ATOM 378 CB ARG A 80 -24.199 1.718 -6.899 1.00 0.00 C ATOM 379 CG ARG A 80 -23.748 1.722 -5.406 1.00 0.00 C ATOM 380 CD ARG A 80 -24.966 1.759 -4.474 1.00 0.00 C ATOM 381 NE ARG A 80 -24.476 1.750 -3.056 1.00 0.00 N ATOM 382 CZ ARG A 80 -24.331 0.627 -2.401 1.00 0.00 C ATOM 383 NH1 ARG A 80 -25.281 -0.262 -2.439 1.00 0.00 N ATOM 384 NH2 ARG A 80 -23.240 0.423 -1.722 1.00 0.00 N ATOM 0 H ARG A 80 -23.220 2.804 -9.527 1.00 0.00 H new ATOM 0 HA ARG A 80 -22.213 2.353 -7.480 1.00 0.00 H new ATOM 0 HB2 ARG A 80 -24.746 2.632 -7.131 1.00 0.00 H new ATOM 0 HB3 ARG A 80 -24.876 0.884 -7.087 1.00 0.00 H new ATOM 0 HG2 ARG A 80 -23.151 0.834 -5.198 1.00 0.00 H new ATOM 0 HG3 ARG A 80 -23.111 2.586 -5.215 1.00 0.00 H new ATOM 0 HD2 ARG A 80 -25.562 2.652 -4.664 1.00 0.00 H new ATOM 0 HD3 ARG A 80 -25.611 0.900 -4.658 1.00 0.00 H new ATOM 0 HE ARG A 80 -24.253 2.633 -2.596 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -26.129 -0.080 -2.976 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -25.178 -1.141 -1.932 1.00 0.00 H new ATOM 0 HH21 ARG A 80 -22.510 1.135 -1.705 1.00 0.00 H new ATOM 0 HH22 ARG A 80 -23.115 -0.449 -1.207 1.00 0.00 H new ATOM 398 N ILE A 81 -21.233 0.047 -8.401 1.00 0.00 N ATOM 399 CA ILE A 81 -20.480 -1.244 -8.403 1.00 0.00 C ATOM 400 C ILE A 81 -20.129 -1.657 -6.969 1.00 0.00 C ATOM 401 O ILE A 81 -19.804 -2.790 -6.686 1.00 0.00 O ATOM 402 CB ILE A 81 -19.205 -1.050 -9.287 1.00 0.00 C ATOM 403 CG1 ILE A 81 -19.586 -0.529 -10.717 1.00 0.00 C ATOM 404 CG2 ILE A 81 -18.424 -2.371 -9.420 1.00 0.00 C ATOM 405 CD1 ILE A 81 -20.606 -1.456 -11.402 1.00 0.00 C ATOM 0 H ILE A 81 -20.845 0.766 -9.012 1.00 0.00 H new ATOM 0 HA ILE A 81 -21.086 -2.049 -8.819 1.00 0.00 H new ATOM 0 HB ILE A 81 -18.576 -0.309 -8.794 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -20.000 0.476 -10.641 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -18.688 -0.458 -11.331 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -17.541 -2.211 -10.039 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -18.117 -2.713 -8.432 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -19.060 -3.125 -9.883 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -20.847 -1.065 -12.390 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -20.181 -2.455 -11.501 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -21.514 -1.506 -10.800 1.00 0.00 H new ATOM 417 N GLY A 82 -20.218 -0.699 -6.096 1.00 0.00 N ATOM 418 CA GLY A 82 -19.923 -0.905 -4.648 1.00 0.00 C ATOM 419 C GLY A 82 -20.630 -2.146 -4.112 1.00 0.00 C ATOM 420 O GLY A 82 -20.192 -2.728 -3.140 1.00 0.00 O ATOM 0 H GLY A 82 -20.493 0.254 -6.332 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -18.847 -1.005 -4.504 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -20.240 -0.029 -4.081 1.00 0.00 H new ATOM 424 N VAL A 83 -21.702 -2.535 -4.753 1.00 0.00 N ATOM 425 CA VAL A 83 -22.459 -3.736 -4.309 1.00 0.00 C ATOM 426 C VAL A 83 -21.539 -4.977 -4.204 1.00 0.00 C ATOM 427 O VAL A 83 -21.852 -5.916 -3.502 1.00 0.00 O ATOM 428 CB VAL A 83 -23.614 -3.965 -5.332 1.00 0.00 C ATOM 429 CG1 VAL A 83 -24.454 -5.167 -4.907 1.00 0.00 C ATOM 430 CG2 VAL A 83 -24.568 -2.746 -5.359 1.00 0.00 C ATOM 0 H VAL A 83 -22.086 -2.065 -5.573 1.00 0.00 H new ATOM 0 HA VAL A 83 -22.867 -3.577 -3.311 1.00 0.00 H new ATOM 0 HB VAL A 83 -23.160 -4.122 -6.310 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -25.259 -5.321 -5.626 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -23.825 -6.056 -4.871 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -24.879 -4.983 -3.920 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -25.367 -2.925 -6.079 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -24.998 -2.599 -4.368 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -24.011 -1.855 -5.649 1.00 0.00 H new ATOM 440 N THR A 84 -20.430 -4.955 -4.898 1.00 0.00 N ATOM 441 CA THR A 84 -19.489 -6.132 -4.840 1.00 0.00 C ATOM 442 C THR A 84 -18.403 -5.971 -3.781 1.00 0.00 C ATOM 443 O THR A 84 -17.565 -6.838 -3.638 1.00 0.00 O ATOM 444 CB THR A 84 -18.857 -6.304 -6.233 1.00 0.00 C ATOM 445 OG1 THR A 84 -18.075 -7.495 -6.195 1.00 0.00 O ATOM 446 CG2 THR A 84 -17.799 -5.251 -6.601 1.00 0.00 C ATOM 0 H THR A 84 -20.131 -4.186 -5.498 1.00 0.00 H new ATOM 0 HA THR A 84 -20.059 -7.017 -4.555 1.00 0.00 H new ATOM 0 HB THR A 84 -19.692 -6.265 -6.933 1.00 0.00 H new ATOM 0 HG1 THR A 84 -17.800 -7.676 -5.272 1.00 0.00 H new ATOM 0 HG21 THR A 84 -17.413 -5.457 -7.599 1.00 0.00 H new ATOM 0 HG22 THR A 84 -18.251 -4.259 -6.584 1.00 0.00 H new ATOM 0 HG23 THR A 84 -16.982 -5.289 -5.881 1.00 0.00 H new ATOM 454 N ARG A 85 -18.480 -4.864 -3.106 1.00 0.00 N ATOM 455 CA ARG A 85 -17.539 -4.452 -2.008 1.00 0.00 C ATOM 456 C ARG A 85 -16.257 -5.316 -1.924 1.00 0.00 C ATOM 457 O ARG A 85 -16.098 -6.145 -1.049 1.00 0.00 O ATOM 458 CB ARG A 85 -18.328 -4.500 -0.670 1.00 0.00 C ATOM 459 CG ARG A 85 -17.523 -3.762 0.432 1.00 0.00 C ATOM 460 CD ARG A 85 -18.323 -3.750 1.749 1.00 0.00 C ATOM 461 NE ARG A 85 -17.563 -2.936 2.752 1.00 0.00 N ATOM 462 CZ ARG A 85 -17.868 -1.683 2.970 1.00 0.00 C ATOM 463 NH1 ARG A 85 -18.367 -0.973 1.997 1.00 0.00 N ATOM 464 NH2 ARG A 85 -17.661 -1.183 4.156 1.00 0.00 N ATOM 0 H ARG A 85 -19.210 -4.173 -3.280 1.00 0.00 H new ATOM 0 HA ARG A 85 -17.182 -3.445 -2.224 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -19.305 -4.034 -0.795 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -18.503 -5.535 -0.376 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -16.563 -4.255 0.584 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -17.310 -2.741 0.116 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -19.314 -3.326 1.588 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -18.467 -4.766 2.115 1.00 0.00 H new ATOM 0 HE ARG A 85 -16.797 -3.365 3.272 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -18.515 -1.396 1.081 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -18.610 0.005 2.152 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -17.268 -1.767 4.894 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -17.892 -0.208 4.346 1.00 0.00 H new ATOM 478 N GLN A 86 -15.372 -5.078 -2.860 1.00 0.00 N ATOM 479 CA GLN A 86 -14.070 -5.818 -2.942 1.00 0.00 C ATOM 480 C GLN A 86 -14.360 -7.334 -3.118 1.00 0.00 C ATOM 481 O GLN A 86 -14.111 -8.111 -2.208 1.00 0.00 O ATOM 482 CB GLN A 86 -13.262 -5.499 -1.628 1.00 0.00 C ATOM 483 CG GLN A 86 -11.807 -6.008 -1.748 1.00 0.00 C ATOM 484 CD GLN A 86 -11.025 -5.632 -0.488 1.00 0.00 C ATOM 485 OE1 GLN A 86 -10.386 -6.456 0.127 1.00 0.00 O ATOM 486 NE2 GLN A 86 -11.029 -4.406 -0.053 1.00 0.00 N ATOM 487 OXT GLN A 86 -14.834 -7.626 -4.204 1.00 0.00 O ATOM 0 H GLN A 86 -15.501 -4.381 -3.593 1.00 0.00 H new ATOM 0 HA GLN A 86 -13.471 -5.509 -3.799 1.00 0.00 H new ATOM 0 HB2 GLN A 86 -13.263 -4.424 -1.445 1.00 0.00 H new ATOM 0 HB3 GLN A 86 -13.748 -5.968 -0.773 1.00 0.00 H new ATOM 0 HG2 GLN A 86 -11.800 -7.090 -1.883 1.00 0.00 H new ATOM 0 HG3 GLN A 86 -11.331 -5.574 -2.627 1.00 0.00 H new ATOM 0 HE21 GLN A 86 -11.558 -3.690 -0.551 1.00 0.00 H new ATOM 0 HE22 GLN A 86 -10.503 -4.161 0.786 1.00 0.00 H new TER 496 GLN A 86