USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 233 hydrogens (6 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 NoAdj-H: A 181 HSL H2 : A 181 HSL N : A 180 ARG C :(H bumps) USER MOD NoAdj-H: A 181 HSL H : A 181 HSL N : A 180 ARG C :(H bumps) USER MOD Single : A 157 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 158 SER OG : rot 45:sc= -2.54! USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -8.884 -5.568 3.824 1.00 0.00 N ATOM 2 CA PHE A 155 -7.445 -5.330 3.520 1.00 0.00 C ATOM 3 C PHE A 155 -7.267 -4.708 2.133 1.00 0.00 C ATOM 4 O PHE A 155 -7.268 -3.486 1.993 1.00 0.00 O ATOM 5 CB PHE A 155 -6.659 -6.652 3.631 1.00 0.00 C ATOM 6 CG PHE A 155 -7.502 -7.903 3.619 1.00 0.00 C ATOM 7 CD1 PHE A 155 -8.461 -8.112 2.640 1.00 0.00 C ATOM 8 CD2 PHE A 155 -7.324 -8.874 4.593 1.00 0.00 C ATOM 9 CE1 PHE A 155 -9.226 -9.264 2.634 1.00 0.00 C ATOM 10 CE2 PHE A 155 -8.087 -10.027 4.592 1.00 0.00 C ATOM 11 CZ PHE A 155 -9.040 -10.221 3.611 1.00 0.00 C ATOM 0 HA PHE A 155 -7.051 -4.623 4.250 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -5.948 -6.704 2.806 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -6.077 -6.634 4.552 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -8.612 -7.367 1.873 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -6.580 -8.728 5.362 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -9.969 -9.415 1.865 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -7.938 -10.775 5.357 1.00 0.00 H new ATOM 0 HZ PHE A 155 -9.639 -11.120 3.609 1.00 0.00 H new ATOM 23 N LEU A 156 -7.113 -5.548 1.111 1.00 0.00 N ATOM 24 CA LEU A 156 -6.934 -5.071 -0.253 1.00 0.00 C ATOM 25 C LEU A 156 -7.132 -6.202 -1.255 1.00 0.00 C ATOM 26 O LEU A 156 -6.784 -7.351 -0.986 1.00 0.00 O ATOM 27 CB LEU A 156 -5.543 -4.457 -0.420 1.00 0.00 C ATOM 28 CG LEU A 156 -4.384 -5.455 -0.405 1.00 0.00 C ATOM 29 CD1 LEU A 156 -4.162 -6.036 -1.793 1.00 0.00 C ATOM 30 CD2 LEU A 156 -3.115 -4.789 0.106 1.00 0.00 C ATOM 0 H LEU A 156 -7.109 -6.564 1.205 1.00 0.00 H new ATOM 0 HA LEU A 156 -7.686 -4.306 -0.448 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -5.516 -3.908 -1.361 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -5.386 -3.730 0.377 1.00 0.00 H new ATOM 0 HG LEU A 156 -4.640 -6.271 0.271 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -3.334 -6.744 -1.763 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -5.066 -6.549 -2.122 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -3.927 -5.232 -2.491 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -2.300 -5.513 0.110 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -2.855 -3.954 -0.545 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -3.279 -4.422 1.119 1.00 0.00 H new ATOM 42 N GLN A 157 -7.690 -5.870 -2.414 1.00 0.00 N ATOM 43 CA GLN A 157 -7.928 -6.861 -3.456 1.00 0.00 C ATOM 44 C GLN A 157 -8.295 -6.189 -4.772 1.00 0.00 C ATOM 45 O GLN A 157 -9.382 -6.388 -5.312 1.00 0.00 O ATOM 46 CB GLN A 157 -9.028 -7.836 -3.032 1.00 0.00 C ATOM 47 CG GLN A 157 -10.246 -7.156 -2.430 1.00 0.00 C ATOM 48 CD GLN A 157 -11.539 -7.559 -3.112 1.00 0.00 C ATOM 49 OE1 GLN A 157 -12.065 -8.646 -2.877 1.00 0.00 O ATOM 50 NE2 GLN A 157 -12.055 -6.683 -3.967 1.00 0.00 N ATOM 0 H GLN A 157 -7.985 -4.924 -2.655 1.00 0.00 H new ATOM 0 HA GLN A 157 -7.005 -7.422 -3.604 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -9.339 -8.419 -3.899 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -8.619 -8.539 -2.306 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -10.307 -7.402 -1.370 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -10.125 -6.075 -2.500 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -11.585 -5.793 -4.131 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -12.922 -6.900 -4.459 1.00 0.00 H new ATOM 59 N SER A 158 -7.361 -5.399 -5.275 1.00 0.00 N ATOM 60 CA SER A 158 -7.531 -4.683 -6.528 1.00 0.00 C ATOM 61 C SER A 158 -6.175 -4.181 -6.993 1.00 0.00 C ATOM 62 O SER A 158 -6.022 -3.020 -7.376 1.00 0.00 O ATOM 63 CB SER A 158 -8.501 -3.513 -6.350 1.00 0.00 C ATOM 64 OG SER A 158 -7.910 -2.473 -5.591 1.00 0.00 O ATOM 0 H SER A 158 -6.461 -5.236 -4.824 1.00 0.00 H new ATOM 0 HA SER A 158 -7.950 -5.354 -7.278 1.00 0.00 H new ATOM 0 HB2 SER A 158 -8.798 -3.131 -7.327 1.00 0.00 H new ATOM 0 HB3 SER A 158 -9.407 -3.860 -5.854 1.00 0.00 H new ATOM 0 HG SER A 158 -6.998 -2.312 -5.911 1.00 0.00 H new ATOM 70 N ASP A 159 -5.183 -5.066 -6.922 1.00 0.00 N ATOM 71 CA ASP A 159 -3.812 -4.737 -7.297 1.00 0.00 C ATOM 72 C ASP A 159 -3.138 -3.945 -6.180 1.00 0.00 C ATOM 73 O ASP A 159 -2.100 -4.351 -5.664 1.00 0.00 O ATOM 74 CB ASP A 159 -3.773 -3.940 -8.607 1.00 0.00 C ATOM 75 CG ASP A 159 -2.900 -4.598 -9.658 1.00 0.00 C ATOM 76 OD1 ASP A 159 -1.667 -4.644 -9.461 1.00 0.00 O ATOM 77 OD2 ASP A 159 -3.448 -5.067 -10.677 1.00 0.00 O ATOM 0 H ASP A 159 -5.307 -6.027 -6.604 1.00 0.00 H new ATOM 0 HA ASP A 159 -3.270 -5.670 -7.452 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -4.786 -3.834 -8.995 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -3.401 -2.935 -8.407 1.00 0.00 H new ATOM 82 N VAL A 160 -3.749 -2.819 -5.814 1.00 0.00 N ATOM 83 CA VAL A 160 -3.235 -1.947 -4.757 1.00 0.00 C ATOM 84 C VAL A 160 -1.902 -1.308 -5.160 1.00 0.00 C ATOM 85 O VAL A 160 -1.773 -0.085 -5.179 1.00 0.00 O ATOM 86 CB VAL A 160 -3.124 -2.692 -3.392 1.00 0.00 C ATOM 87 CG1 VAL A 160 -1.695 -3.120 -3.061 1.00 0.00 C ATOM 88 CG2 VAL A 160 -3.683 -1.823 -2.275 1.00 0.00 C ATOM 0 H VAL A 160 -4.613 -2.485 -6.241 1.00 0.00 H new ATOM 0 HA VAL A 160 -3.958 -1.142 -4.623 1.00 0.00 H new ATOM 0 HB VAL A 160 -3.713 -3.605 -3.481 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -1.682 -3.633 -2.099 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -1.328 -3.793 -3.836 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -1.054 -2.240 -3.011 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -3.601 -2.353 -1.326 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -3.119 -0.892 -2.221 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -4.731 -1.601 -2.477 1.00 0.00 H new ATOM 98 N PHE A 161 -0.922 -2.141 -5.498 1.00 0.00 N ATOM 99 CA PHE A 161 0.390 -1.664 -5.921 1.00 0.00 C ATOM 100 C PHE A 161 0.367 -1.207 -7.379 1.00 0.00 C ATOM 101 O PHE A 161 1.414 -1.087 -8.016 1.00 0.00 O ATOM 102 CB PHE A 161 1.445 -2.759 -5.733 1.00 0.00 C ATOM 103 CG PHE A 161 1.020 -4.105 -6.247 1.00 0.00 C ATOM 104 CD1 PHE A 161 0.900 -4.335 -7.608 1.00 0.00 C ATOM 105 CD2 PHE A 161 0.742 -5.140 -5.368 1.00 0.00 C ATOM 106 CE1 PHE A 161 0.511 -5.573 -8.083 1.00 0.00 C ATOM 107 CE2 PHE A 161 0.353 -6.380 -5.838 1.00 0.00 C ATOM 108 CZ PHE A 161 0.237 -6.597 -7.197 1.00 0.00 C ATOM 0 H PHE A 161 -1.014 -3.157 -5.487 1.00 0.00 H new ATOM 0 HA PHE A 161 0.650 -0.809 -5.297 1.00 0.00 H new ATOM 0 HB2 PHE A 161 2.361 -2.459 -6.242 1.00 0.00 H new ATOM 0 HB3 PHE A 161 1.682 -2.844 -4.673 1.00 0.00 H new ATOM 0 HD1 PHE A 161 1.113 -3.538 -8.305 1.00 0.00 H new ATOM 0 HD2 PHE A 161 0.830 -4.976 -4.304 1.00 0.00 H new ATOM 0 HE1 PHE A 161 0.421 -5.740 -9.146 1.00 0.00 H new ATOM 0 HE2 PHE A 161 0.140 -7.179 -5.143 1.00 0.00 H new ATOM 0 HZ PHE A 161 -0.067 -7.565 -7.566 1.00 0.00 H new ATOM 118 N PHE A 162 -0.829 -0.956 -7.903 1.00 0.00 N ATOM 119 CA PHE A 162 -0.986 -0.516 -9.283 1.00 0.00 C ATOM 120 C PHE A 162 -2.413 -0.056 -9.566 1.00 0.00 C ATOM 121 O PHE A 162 -2.724 0.355 -10.684 1.00 0.00 O ATOM 122 CB PHE A 162 -0.609 -1.631 -10.256 1.00 0.00 C ATOM 123 CG PHE A 162 0.850 -1.649 -10.621 1.00 0.00 C ATOM 124 CD1 PHE A 162 1.513 -0.473 -10.936 1.00 0.00 C ATOM 125 CD2 PHE A 162 1.556 -2.841 -10.648 1.00 0.00 C ATOM 126 CE1 PHE A 162 2.854 -0.487 -11.272 1.00 0.00 C ATOM 127 CE2 PHE A 162 2.896 -2.860 -10.983 1.00 0.00 C ATOM 128 CZ PHE A 162 3.546 -1.683 -11.296 1.00 0.00 C ATOM 0 H PHE A 162 -1.705 -1.051 -7.390 1.00 0.00 H new ATOM 0 HA PHE A 162 -0.314 0.330 -9.427 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -0.876 -2.591 -9.815 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -1.200 -1.523 -11.165 1.00 0.00 H new ATOM 0 HD1 PHE A 162 0.976 0.464 -10.919 1.00 0.00 H new ATOM 0 HD2 PHE A 162 1.053 -3.765 -10.404 1.00 0.00 H new ATOM 0 HE1 PHE A 162 3.360 0.436 -11.515 1.00 0.00 H new ATOM 0 HE2 PHE A 162 3.435 -3.796 -11.000 1.00 0.00 H new ATOM 0 HZ PHE A 162 4.593 -1.697 -11.559 1.00 0.00 H new ATOM 138 N LEU A 163 -3.280 -0.097 -8.553 1.00 0.00 N ATOM 139 CA LEU A 163 -4.651 0.349 -8.728 1.00 0.00 C ATOM 140 C LEU A 163 -4.650 1.830 -9.070 1.00 0.00 C ATOM 141 O LEU A 163 -5.610 2.355 -9.634 1.00 0.00 O ATOM 142 CB LEU A 163 -5.465 0.102 -7.456 1.00 0.00 C ATOM 143 CG LEU A 163 -6.961 0.398 -7.579 1.00 0.00 C ATOM 144 CD1 LEU A 163 -7.637 -0.634 -8.468 1.00 0.00 C ATOM 145 CD2 LEU A 163 -7.612 0.429 -6.204 1.00 0.00 C ATOM 0 H LEU A 163 -3.055 -0.431 -7.616 1.00 0.00 H new ATOM 0 HA LEU A 163 -5.112 -0.215 -9.539 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -5.339 -0.939 -7.158 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -5.053 0.715 -6.654 1.00 0.00 H new ATOM 0 HG LEU A 163 -7.082 1.379 -8.039 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -8.701 -0.408 -8.544 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -7.189 -0.608 -9.461 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -7.507 -1.627 -8.037 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -8.676 0.641 -6.310 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -7.481 -0.538 -5.718 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -7.146 1.206 -5.598 1.00 0.00 H new ATOM 157 N PHE A 164 -3.546 2.493 -8.734 1.00 0.00 N ATOM 158 CA PHE A 164 -3.390 3.909 -9.014 1.00 0.00 C ATOM 159 C PHE A 164 -4.467 4.727 -8.313 1.00 0.00 C ATOM 160 O PHE A 164 -5.473 5.098 -8.916 1.00 0.00 O ATOM 161 CB PHE A 164 -3.439 4.145 -10.525 1.00 0.00 C ATOM 162 CG PHE A 164 -2.508 5.227 -10.996 1.00 0.00 C ATOM 163 CD1 PHE A 164 -2.856 6.562 -10.871 1.00 0.00 C ATOM 164 CD2 PHE A 164 -1.286 4.907 -11.567 1.00 0.00 C ATOM 165 CE1 PHE A 164 -2.001 7.559 -11.306 1.00 0.00 C ATOM 166 CE2 PHE A 164 -0.428 5.899 -12.002 1.00 0.00 C ATOM 167 CZ PHE A 164 -0.786 7.226 -11.872 1.00 0.00 C ATOM 0 H PHE A 164 -2.746 2.066 -8.266 1.00 0.00 H new ATOM 0 HA PHE A 164 -2.422 4.234 -8.632 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -3.191 3.216 -11.038 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -4.458 4.405 -10.811 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -3.805 6.827 -10.429 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -1.001 3.871 -11.673 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -2.283 8.596 -11.203 1.00 0.00 H new ATOM 0 HE2 PHE A 164 0.522 5.636 -12.443 1.00 0.00 H new ATOM 0 HZ PHE A 164 -0.117 8.002 -12.212 1.00 0.00 H new ATOM 177 N LEU A 165 -4.244 5.001 -7.032 1.00 0.00 N ATOM 178 CA LEU A 165 -5.192 5.776 -6.239 1.00 0.00 C ATOM 179 C LEU A 165 -4.599 6.145 -4.884 1.00 0.00 C ATOM 180 O LEU A 165 -4.602 7.312 -4.492 1.00 0.00 O ATOM 181 CB LEU A 165 -6.486 4.986 -6.033 1.00 0.00 C ATOM 182 CG LEU A 165 -7.770 5.741 -6.383 1.00 0.00 C ATOM 183 CD1 LEU A 165 -7.781 6.121 -7.856 1.00 0.00 C ATOM 184 CD2 LEU A 165 -8.991 4.901 -6.040 1.00 0.00 C ATOM 0 H LEU A 165 -3.415 4.698 -6.521 1.00 0.00 H new ATOM 0 HA LEU A 165 -5.412 6.693 -6.785 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -6.440 4.079 -6.637 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -6.540 4.672 -4.990 1.00 0.00 H new ATOM 0 HG LEU A 165 -7.804 6.656 -5.792 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -8.702 6.657 -8.087 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -6.925 6.760 -8.073 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -7.724 5.219 -8.465 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -9.896 5.453 -6.295 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -8.962 3.970 -6.606 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -8.991 4.678 -4.973 1.00 0.00 H new ATOM 196 N LEU A 166 -4.095 5.145 -4.169 1.00 0.00 N ATOM 197 CA LEU A 166 -3.505 5.368 -2.859 1.00 0.00 C ATOM 198 C LEU A 166 -2.613 4.190 -2.475 1.00 0.00 C ATOM 199 O LEU A 166 -2.786 3.585 -1.417 1.00 0.00 O ATOM 200 CB LEU A 166 -4.614 5.568 -1.821 1.00 0.00 C ATOM 201 CG LEU A 166 -4.550 6.889 -1.051 1.00 0.00 C ATOM 202 CD1 LEU A 166 -5.511 7.906 -1.650 1.00 0.00 C ATOM 203 CD2 LEU A 166 -4.859 6.664 0.422 1.00 0.00 C ATOM 0 H LEU A 166 -4.084 4.173 -4.477 1.00 0.00 H new ATOM 0 HA LEU A 166 -2.888 6.266 -2.891 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -5.578 5.505 -2.325 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -4.574 4.746 -1.106 1.00 0.00 H new ATOM 0 HG LEU A 166 -3.538 7.285 -1.133 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -5.451 8.838 -1.089 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -5.243 8.091 -2.690 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -6.528 7.518 -1.601 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -4.809 7.614 0.954 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -5.860 6.244 0.524 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -4.130 5.973 0.845 1.00 0.00 H new ATOM 215 N PRO A 167 -1.646 3.844 -3.343 1.00 0.00 N ATOM 216 CA PRO A 167 -0.728 2.728 -3.106 1.00 0.00 C ATOM 217 C PRO A 167 -0.004 2.831 -1.768 1.00 0.00 C ATOM 218 O PRO A 167 0.930 3.618 -1.616 1.00 0.00 O ATOM 219 CB PRO A 167 0.277 2.817 -4.263 1.00 0.00 C ATOM 220 CG PRO A 167 0.066 4.163 -4.872 1.00 0.00 C ATOM 221 CD PRO A 167 -1.373 4.506 -4.626 1.00 0.00 C ATOM 0 HA PRO A 167 -1.265 1.780 -3.065 1.00 0.00 H new ATOM 0 HB2 PRO A 167 1.300 2.705 -3.904 1.00 0.00 H new ATOM 0 HB3 PRO A 167 0.107 2.025 -4.992 1.00 0.00 H new ATOM 0 HG2 PRO A 167 0.726 4.903 -4.421 1.00 0.00 H new ATOM 0 HG3 PRO A 167 0.287 4.147 -5.939 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -1.529 5.583 -4.567 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -2.020 4.133 -5.420 1.00 0.00 H new ATOM 229 N PRO A 168 -0.416 2.019 -0.782 1.00 0.00 N ATOM 230 CA PRO A 168 0.207 2.004 0.544 1.00 0.00 C ATOM 231 C PRO A 168 1.595 1.377 0.498 1.00 0.00 C ATOM 232 O PRO A 168 1.762 0.194 0.792 1.00 0.00 O ATOM 233 CB PRO A 168 -0.745 1.137 1.369 1.00 0.00 C ATOM 234 CG PRO A 168 -1.371 0.227 0.369 1.00 0.00 C ATOM 235 CD PRO A 168 -1.511 1.036 -0.888 1.00 0.00 C ATOM 0 HA PRO A 168 0.348 3.004 0.953 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.210 0.578 2.136 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.494 1.743 1.880 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.752 -0.654 0.200 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.342 -0.127 0.716 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.410 0.416 -1.779 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.484 1.523 -0.947 1.00 0.00 H new ATOM 243 N ILE A 169 2.584 2.172 0.111 1.00 0.00 N ATOM 244 CA ILE A 169 3.952 1.692 0.007 1.00 0.00 C ATOM 245 C ILE A 169 4.596 1.551 1.380 1.00 0.00 C ATOM 246 O ILE A 169 5.373 0.632 1.616 1.00 0.00 O ATOM 247 CB ILE A 169 4.798 2.635 -0.879 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.877 1.845 -1.621 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.422 3.760 -0.064 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.925 1.243 -0.709 1.00 0.00 C ATOM 0 H ILE A 169 2.462 3.154 -0.136 1.00 0.00 H new ATOM 0 HA ILE A 169 3.918 0.707 -0.458 1.00 0.00 H new ATOM 0 HB ILE A 169 4.131 3.090 -1.611 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.403 1.047 -2.192 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.367 2.502 -2.339 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.009 4.402 -0.720 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.634 4.347 0.409 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.070 3.337 0.704 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.657 0.698 -1.305 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.427 2.038 -0.157 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.447 0.559 -0.007 1.00 0.00 H new ATOM 262 N ILE A 170 4.267 2.479 2.269 1.00 0.00 N ATOM 263 CA ILE A 170 4.811 2.485 3.626 1.00 0.00 C ATOM 264 C ILE A 170 4.138 1.443 4.513 1.00 0.00 C ATOM 265 O ILE A 170 4.811 0.651 5.173 1.00 0.00 O ATOM 266 CB ILE A 170 4.665 3.868 4.285 1.00 0.00 C ATOM 267 CG1 ILE A 170 4.946 4.976 3.269 1.00 0.00 C ATOM 268 CG2 ILE A 170 5.597 3.987 5.481 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.266 4.823 2.548 1.00 0.00 C ATOM 0 H ILE A 170 3.621 3.244 2.075 1.00 0.00 H new ATOM 0 HA ILE A 170 5.869 2.239 3.531 1.00 0.00 H new ATOM 0 HB ILE A 170 3.639 3.978 4.637 1.00 0.00 H new ATOM 0 HG12 ILE A 170 4.141 4.995 2.534 1.00 0.00 H new ATOM 0 HG13 ILE A 170 4.932 5.938 3.781 1.00 0.00 H new ATOM 0 HG21 ILE A 170 5.482 4.971 5.936 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.350 3.218 6.213 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.628 3.858 5.153 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.394 5.646 1.845 1.00 0.00 H new ATOM 0 HD12 ILE A 170 7.080 4.835 3.273 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.277 3.877 2.006 1.00 0.00 H new ATOM 281 N LEU A 171 2.810 1.438 4.524 1.00 0.00 N ATOM 282 CA LEU A 171 2.072 0.477 5.331 1.00 0.00 C ATOM 283 C LEU A 171 2.355 -0.928 4.819 1.00 0.00 C ATOM 284 O LEU A 171 2.761 -1.810 5.573 1.00 0.00 O ATOM 285 CB LEU A 171 0.570 0.769 5.278 1.00 0.00 C ATOM 286 CG LEU A 171 0.169 2.179 5.717 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.078 3.106 4.515 1.00 0.00 C ATOM 288 CD2 LEU A 171 -1.153 2.147 6.469 1.00 0.00 C ATOM 0 H LEU A 171 2.228 2.082 3.989 1.00 0.00 H new ATOM 0 HA LEU A 171 2.395 0.558 6.369 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.220 0.609 4.258 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.052 0.047 5.910 1.00 0.00 H new ATOM 0 HG LEU A 171 0.937 2.562 6.389 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.208 4.104 4.846 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.047 3.153 4.017 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.670 2.726 3.819 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.423 3.158 6.774 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -1.931 1.744 5.821 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -1.054 1.516 7.352 1.00 0.00 H new ATOM 300 N ASP A 172 2.165 -1.110 3.519 1.00 0.00 N ATOM 301 CA ASP A 172 2.424 -2.389 2.873 1.00 0.00 C ATOM 302 C ASP A 172 3.927 -2.638 2.732 1.00 0.00 C ATOM 303 O ASP A 172 4.343 -3.673 2.209 1.00 0.00 O ATOM 304 CB ASP A 172 1.755 -2.438 1.498 1.00 0.00 C ATOM 305 CG ASP A 172 1.254 -3.826 1.151 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.973 -4.606 2.086 1.00 0.00 O ATOM 307 OD2 ASP A 172 1.143 -4.133 -0.054 1.00 0.00 O ATOM 0 H ASP A 172 1.830 -0.382 2.888 1.00 0.00 H new ATOM 0 HA ASP A 172 2.002 -3.174 3.501 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.920 -1.737 1.477 1.00 0.00 H new ATOM 0 HB3 ASP A 172 2.465 -2.110 0.739 1.00 0.00 H new ATOM 312 N ALA A 173 4.745 -1.695 3.212 1.00 0.00 N ATOM 313 CA ALA A 173 6.193 -1.839 3.141 1.00 0.00 C ATOM 314 C ALA A 173 6.646 -2.897 4.136 1.00 0.00 C ATOM 315 O ALA A 173 7.344 -3.848 3.784 1.00 0.00 O ATOM 316 CB ALA A 173 6.878 -0.505 3.430 1.00 0.00 C ATOM 0 H ALA A 173 4.426 -0.831 3.650 1.00 0.00 H new ATOM 0 HA ALA A 173 6.472 -2.151 2.135 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.959 -0.631 3.373 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.560 0.234 2.695 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.605 -0.165 4.429 1.00 0.00 H new ATOM 322 N GLY A 174 6.218 -2.727 5.379 1.00 0.00 N ATOM 323 CA GLY A 174 6.551 -3.674 6.428 1.00 0.00 C ATOM 324 C GLY A 174 5.308 -4.174 7.142 1.00 0.00 C ATOM 325 O GLY A 174 5.299 -5.270 7.701 1.00 0.00 O ATOM 0 H GLY A 174 5.641 -1.943 5.683 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.090 -4.519 5.999 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.220 -3.201 7.147 1.00 0.00 H new ATOM 329 N TYR A 175 4.253 -3.357 7.109 1.00 0.00 N ATOM 330 CA TYR A 175 2.974 -3.677 7.734 1.00 0.00 C ATOM 331 C TYR A 175 2.989 -3.432 9.243 1.00 0.00 C ATOM 332 O TYR A 175 1.937 -3.248 9.854 1.00 0.00 O ATOM 333 CB TYR A 175 2.564 -5.124 7.441 1.00 0.00 C ATOM 334 CG TYR A 175 1.134 -5.438 7.827 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.115 -4.516 7.612 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.803 -6.656 8.409 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.190 -4.799 7.966 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.501 -6.946 8.766 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.493 -6.015 8.542 1.00 0.00 C ATOM 340 OH TYR A 175 -2.792 -6.300 8.896 1.00 0.00 O ATOM 0 H TYR A 175 4.265 -2.449 6.644 1.00 0.00 H new ATOM 0 HA TYR A 175 2.237 -3.004 7.296 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.696 -5.322 6.377 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.233 -5.798 7.977 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.348 -3.563 7.161 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.577 -7.388 8.585 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.969 -4.072 7.793 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.741 -7.897 9.218 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.835 -7.197 9.288 1.00 0.00 H new ATOM 350 N PHE A 176 4.174 -3.412 9.840 1.00 0.00 N ATOM 351 CA PHE A 176 4.298 -3.167 11.270 1.00 0.00 C ATOM 352 C PHE A 176 4.560 -1.686 11.507 1.00 0.00 C ATOM 353 O PHE A 176 5.539 -1.302 12.148 1.00 0.00 O ATOM 354 CB PHE A 176 5.431 -4.010 11.855 1.00 0.00 C ATOM 355 CG PHE A 176 5.082 -5.465 11.993 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.114 -6.305 10.892 1.00 0.00 C ATOM 357 CD2 PHE A 176 4.722 -5.991 13.224 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.792 -7.645 11.015 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.399 -7.329 13.352 1.00 0.00 C ATOM 360 CZ PHE A 176 4.435 -8.157 12.246 1.00 0.00 C ATOM 0 H PHE A 176 5.060 -3.562 9.357 1.00 0.00 H new ATOM 0 HA PHE A 176 3.370 -3.450 11.767 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.311 -3.914 11.219 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.700 -3.614 12.834 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.393 -5.909 9.927 1.00 0.00 H new ATOM 0 HD2 PHE A 176 4.694 -5.349 14.092 1.00 0.00 H new ATOM 0 HE1 PHE A 176 4.820 -8.290 10.149 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.119 -7.727 14.316 1.00 0.00 H new ATOM 0 HZ PHE A 176 4.184 -9.203 12.345 1.00 0.00 H new ATOM 370 N LEU A 177 3.681 -0.859 10.948 1.00 0.00 N ATOM 371 CA LEU A 177 3.797 0.591 11.046 1.00 0.00 C ATOM 372 C LEU A 177 5.213 1.049 10.702 1.00 0.00 C ATOM 373 O LEU A 177 5.845 1.785 11.459 1.00 0.00 O ATOM 374 CB LEU A 177 3.402 1.072 12.444 1.00 0.00 C ATOM 375 CG LEU A 177 1.894 1.128 12.706 1.00 0.00 C ATOM 376 CD1 LEU A 177 1.561 0.514 14.057 1.00 0.00 C ATOM 377 CD2 LEU A 177 1.391 2.562 12.632 1.00 0.00 C ATOM 0 H LEU A 177 2.870 -1.175 10.416 1.00 0.00 H new ATOM 0 HA LEU A 177 3.111 1.034 10.323 1.00 0.00 H new ATOM 0 HB2 LEU A 177 3.860 0.413 13.182 1.00 0.00 H new ATOM 0 HB3 LEU A 177 3.820 2.066 12.602 1.00 0.00 H new ATOM 0 HG LEU A 177 1.391 0.547 11.933 1.00 0.00 H new ATOM 0 HD11 LEU A 177 0.485 0.564 14.224 1.00 0.00 H new ATOM 0 HD12 LEU A 177 1.883 -0.527 14.073 1.00 0.00 H new ATOM 0 HD13 LEU A 177 2.076 1.065 14.844 1.00 0.00 H new ATOM 0 HD21 LEU A 177 0.318 2.581 12.821 1.00 0.00 H new ATOM 0 HD22 LEU A 177 1.902 3.166 13.382 1.00 0.00 H new ATOM 0 HD23 LEU A 177 1.592 2.967 11.640 1.00 0.00 H new ATOM 389 N PRO A 178 5.724 0.606 9.543 1.00 0.00 N ATOM 390 CA PRO A 178 7.069 0.946 9.066 1.00 0.00 C ATOM 391 C PRO A 178 7.156 2.377 8.540 1.00 0.00 C ATOM 392 O PRO A 178 7.265 2.600 7.334 1.00 0.00 O ATOM 393 CB PRO A 178 7.301 -0.063 7.923 1.00 0.00 C ATOM 394 CG PRO A 178 6.192 -1.046 8.035 1.00 0.00 C ATOM 395 CD PRO A 178 5.045 -0.278 8.592 1.00 0.00 C ATOM 0 HA PRO A 178 7.812 0.893 9.862 1.00 0.00 H new ATOM 0 HB2 PRO A 178 7.290 0.433 6.952 1.00 0.00 H new ATOM 0 HB3 PRO A 178 8.271 -0.551 8.020 1.00 0.00 H new ATOM 0 HG2 PRO A 178 5.945 -1.473 7.063 1.00 0.00 H new ATOM 0 HG3 PRO A 178 6.465 -1.875 8.688 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.511 0.279 7.822 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.316 -0.925 9.081 1.00 0.00 H new ATOM 403 N LEU A 179 7.121 3.346 9.450 1.00 0.00 N ATOM 404 CA LEU A 179 7.213 4.748 9.070 1.00 0.00 C ATOM 405 C LEU A 179 8.653 5.219 9.209 1.00 0.00 C ATOM 406 O LEU A 179 9.195 5.884 8.327 1.00 0.00 O ATOM 407 CB LEU A 179 6.289 5.602 9.945 1.00 0.00 C ATOM 408 CG LEU A 179 5.078 6.197 9.223 1.00 0.00 C ATOM 409 CD1 LEU A 179 3.847 5.332 9.444 1.00 0.00 C ATOM 410 CD2 LEU A 179 4.821 7.619 9.697 1.00 0.00 C ATOM 0 H LEU A 179 7.030 3.185 10.453 1.00 0.00 H new ATOM 0 HA LEU A 179 6.898 4.856 8.032 1.00 0.00 H new ATOM 0 HB2 LEU A 179 5.934 4.991 10.775 1.00 0.00 H new ATOM 0 HB3 LEU A 179 6.872 6.416 10.375 1.00 0.00 H new ATOM 0 HG LEU A 179 5.293 6.223 8.155 1.00 0.00 H new ATOM 0 HD11 LEU A 179 2.996 5.771 8.923 1.00 0.00 H new ATOM 0 HD12 LEU A 179 4.032 4.330 9.057 1.00 0.00 H new ATOM 0 HD13 LEU A 179 3.629 5.274 10.511 1.00 0.00 H new ATOM 0 HD21 LEU A 179 3.956 8.026 9.173 1.00 0.00 H new ATOM 0 HD22 LEU A 179 4.627 7.616 10.770 1.00 0.00 H new ATOM 0 HD23 LEU A 179 5.695 8.236 9.489 1.00 0.00 H new ATOM 422 N ARG A 180 9.264 4.848 10.326 1.00 0.00 N ATOM 423 CA ARG A 180 10.647 5.201 10.605 1.00 0.00 C ATOM 424 C ARG A 180 11.577 4.121 10.071 1.00 0.00 C ATOM 425 O ARG A 180 12.724 3.997 10.506 1.00 0.00 O ATOM 426 CB ARG A 180 10.849 5.369 12.113 1.00 0.00 C ATOM 427 CG ARG A 180 10.415 6.724 12.656 1.00 0.00 C ATOM 428 CD ARG A 180 9.144 7.236 11.992 1.00 0.00 C ATOM 429 NE ARG A 180 9.426 7.951 10.749 1.00 0.00 N ATOM 430 CZ ARG A 180 10.116 9.087 10.689 1.00 0.00 C ATOM 431 NH1 ARG A 180 10.583 9.650 11.798 1.00 0.00 N ATOM 432 NH2 ARG A 180 10.335 9.669 9.517 1.00 0.00 N ATOM 0 H ARG A 180 8.817 4.297 11.059 1.00 0.00 H new ATOM 0 HA ARG A 180 10.880 6.144 10.110 1.00 0.00 H new ATOM 0 HB2 ARG A 180 10.293 4.588 12.632 1.00 0.00 H new ATOM 0 HB3 ARG A 180 11.903 5.218 12.346 1.00 0.00 H new ATOM 0 HG2 ARG A 180 10.254 6.647 13.731 1.00 0.00 H new ATOM 0 HG3 ARG A 180 11.217 7.447 12.505 1.00 0.00 H new ATOM 0 HD2 ARG A 180 8.480 6.397 11.785 1.00 0.00 H new ATOM 0 HD3 ARG A 180 8.617 7.898 12.679 1.00 0.00 H new ATOM 0 HE ARG A 180 9.073 7.556 9.877 1.00 0.00 H new ATOM 0 HH11 ARG A 180 10.413 9.211 12.703 1.00 0.00 H new ATOM 0 HH12 ARG A 180 11.111 10.521 11.744 1.00 0.00 H new ATOM 0 HH21 ARG A 180 9.974 9.246 8.662 1.00 0.00 H new ATOM 0 HH22 ARG A 180 10.864 10.540 9.471 1.00 0.00 H new HETATM 446 N HSL A 181 11.034 3.317 9.086 1.00 0.00 N HETATM 447 CA HSL A 181 11.773 2.236 8.468 1.00 0.00 C HETATM 448 C HSL A 181 11.962 2.450 6.972 1.00 0.00 C HETATM 449 O HSL A 181 12.710 3.231 6.434 1.00 0.00 O HETATM 450 CB HSL A 181 11.067 0.891 8.537 1.00 0.00 C HETATM 451 CG HSL A 181 10.386 0.819 7.178 1.00 0.00 C HETATM 452 OD HSL A 181 11.147 1.616 6.307 1.00 0.00 O HETATM 0 HG3 HSL A 181 10.340 -0.210 6.821 1.00 0.00 H new HETATM 0 HG2 HSL A 181 9.360 1.182 7.239 1.00 0.00 H new HETATM 0 HB3 HSL A 181 11.768 0.070 8.686 1.00 0.00 H new HETATM 0 HB2 HSL A 181 10.349 0.849 9.356 1.00 0.00 H new HETATM 0 HA HSL A 181 12.708 2.233 9.029 1.00 0.00 H new TER 459 HSL A 181