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= -0.0421 X(o=-0.042,f=0) USER MOD Single : A 158 SER OG : rot 180:sc= 0.0346 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 4.059 19.722 -0.193 1.00 0.00 N ATOM 2 CA PHE A 155 5.462 20.214 -0.145 1.00 0.00 C ATOM 3 C PHE A 155 6.437 19.074 0.128 1.00 0.00 C ATOM 4 O PHE A 155 6.028 17.952 0.431 1.00 0.00 O ATOM 5 CB PHE A 155 5.570 21.271 0.954 1.00 0.00 C ATOM 6 CG PHE A 155 5.022 22.612 0.557 1.00 0.00 C ATOM 7 CD1 PHE A 155 5.412 23.210 -0.630 1.00 0.00 C ATOM 8 CD2 PHE A 155 4.117 23.273 1.371 1.00 0.00 C ATOM 9 CE1 PHE A 155 4.909 24.443 -0.999 1.00 0.00 C ATOM 10 CE2 PHE A 155 3.611 24.506 1.008 1.00 0.00 C ATOM 11 CZ PHE A 155 4.006 25.093 -0.179 1.00 0.00 C ATOM 0 HA PHE A 155 5.722 20.646 -1.111 1.00 0.00 H new ATOM 0 HB2 PHE A 155 5.039 20.919 1.838 1.00 0.00 H new ATOM 0 HB3 PHE A 155 6.617 21.385 1.235 1.00 0.00 H new ATOM 0 HD1 PHE A 155 6.117 22.707 -1.275 1.00 0.00 H new ATOM 0 HD2 PHE A 155 3.804 22.819 2.300 1.00 0.00 H new ATOM 0 HE1 PHE A 155 5.221 24.898 -1.927 1.00 0.00 H new ATOM 0 HE2 PHE A 155 2.907 25.011 1.652 1.00 0.00 H new ATOM 0 HZ PHE A 155 3.610 26.056 -0.465 1.00 0.00 H new ATOM 23 N LEU A 156 7.728 19.369 0.017 1.00 0.00 N ATOM 24 CA LEU A 156 8.762 18.374 0.249 1.00 0.00 C ATOM 25 C LEU A 156 8.911 18.076 1.738 1.00 0.00 C ATOM 26 O LEU A 156 8.844 18.979 2.572 1.00 0.00 O ATOM 27 CB LEU A 156 10.098 18.854 -0.320 1.00 0.00 C ATOM 28 CG LEU A 156 10.718 20.049 0.406 1.00 0.00 C ATOM 29 CD1 LEU A 156 11.578 19.579 1.569 1.00 0.00 C ATOM 30 CD2 LEU A 156 11.538 20.891 -0.560 1.00 0.00 C ATOM 0 H LEU A 156 8.081 20.293 -0.233 1.00 0.00 H new ATOM 0 HA LEU A 156 8.465 17.456 -0.259 1.00 0.00 H new ATOM 0 HB2 LEU A 156 10.806 18.025 -0.294 1.00 0.00 H new ATOM 0 HB3 LEU A 156 9.955 19.119 -1.368 1.00 0.00 H new ATOM 0 HG LEU A 156 9.913 20.667 0.803 1.00 0.00 H new ATOM 0 HD11 LEU A 156 12.011 20.443 2.074 1.00 0.00 H new ATOM 0 HD12 LEU A 156 10.963 19.018 2.273 1.00 0.00 H new ATOM 0 HD13 LEU A 156 12.377 18.939 1.195 1.00 0.00 H new ATOM 0 HD21 LEU A 156 11.972 21.737 -0.027 1.00 0.00 H new ATOM 0 HD22 LEU A 156 12.336 20.283 -0.986 1.00 0.00 H new ATOM 0 HD23 LEU A 156 10.895 21.257 -1.360 1.00 0.00 H new ATOM 42 N GLN A 157 9.117 16.804 2.064 1.00 0.00 N ATOM 43 CA GLN A 157 9.281 16.387 3.452 1.00 0.00 C ATOM 44 C GLN A 157 9.730 14.929 3.529 1.00 0.00 C ATOM 45 O GLN A 157 10.918 14.644 3.686 1.00 0.00 O ATOM 46 CB GLN A 157 7.974 16.584 4.226 1.00 0.00 C ATOM 47 CG GLN A 157 8.011 17.761 5.187 1.00 0.00 C ATOM 48 CD GLN A 157 6.828 18.695 5.015 1.00 0.00 C ATOM 49 OE1 GLN A 157 6.995 19.906 4.865 1.00 0.00 O ATOM 50 NE2 GLN A 157 5.624 18.136 5.038 1.00 0.00 N ATOM 0 H GLN A 157 9.174 16.044 1.386 1.00 0.00 H new ATOM 0 HA GLN A 157 10.053 17.008 3.907 1.00 0.00 H new ATOM 0 HB2 GLN A 157 7.159 16.730 3.517 1.00 0.00 H new ATOM 0 HB3 GLN A 157 7.751 15.675 4.785 1.00 0.00 H new ATOM 0 HG2 GLN A 157 8.028 17.388 6.211 1.00 0.00 H new ATOM 0 HG3 GLN A 157 8.935 18.320 5.035 1.00 0.00 H new ATOM 0 HE21 GLN A 157 5.532 17.128 5.165 1.00 0.00 H new ATOM 0 HE22 GLN A 157 4.791 18.714 4.929 1.00 0.00 H new ATOM 59 N SER A 158 8.777 14.009 3.416 1.00 0.00 N ATOM 60 CA SER A 158 9.078 12.583 3.471 1.00 0.00 C ATOM 61 C SER A 158 9.677 12.104 2.151 1.00 0.00 C ATOM 62 O SER A 158 9.112 11.240 1.479 1.00 0.00 O ATOM 63 CB SER A 158 7.815 11.784 3.794 1.00 0.00 C ATOM 64 OG SER A 158 6.716 12.235 3.022 1.00 0.00 O ATOM 0 H SER A 158 7.789 14.226 3.286 1.00 0.00 H new ATOM 0 HA SER A 158 9.810 12.421 4.262 1.00 0.00 H new ATOM 0 HB2 SER A 158 7.990 10.726 3.600 1.00 0.00 H new ATOM 0 HB3 SER A 158 7.582 11.879 4.855 1.00 0.00 H new ATOM 0 HG SER A 158 5.921 11.707 3.245 1.00 0.00 H new ATOM 70 N ASP A 159 10.822 12.675 1.784 1.00 0.00 N ATOM 71 CA ASP A 159 11.509 12.317 0.541 1.00 0.00 C ATOM 72 C ASP A 159 10.854 12.975 -0.675 1.00 0.00 C ATOM 73 O ASP A 159 11.547 13.441 -1.577 1.00 0.00 O ATOM 74 CB ASP A 159 11.540 10.795 0.359 1.00 0.00 C ATOM 75 CG ASP A 159 12.864 10.306 -0.195 1.00 0.00 C ATOM 76 OD1 ASP A 159 13.900 10.940 0.094 1.00 0.00 O ATOM 77 OD2 ASP A 159 12.864 9.286 -0.918 1.00 0.00 O ATOM 0 H ASP A 159 11.297 13.392 2.332 1.00 0.00 H new ATOM 0 HA ASP A 159 12.531 12.688 0.617 1.00 0.00 H new ATOM 0 HB2 ASP A 159 11.350 10.313 1.318 1.00 0.00 H new ATOM 0 HB3 ASP A 159 10.735 10.496 -0.313 1.00 0.00 H new ATOM 82 N VAL A 160 9.517 13.006 -0.686 1.00 0.00 N ATOM 83 CA VAL A 160 8.742 13.602 -1.779 1.00 0.00 C ATOM 84 C VAL A 160 8.362 12.556 -2.826 1.00 0.00 C ATOM 85 O VAL A 160 7.213 12.497 -3.256 1.00 0.00 O ATOM 86 CB VAL A 160 9.473 14.800 -2.448 1.00 0.00 C ATOM 87 CG1 VAL A 160 10.161 14.394 -3.747 1.00 0.00 C ATOM 88 CG2 VAL A 160 8.498 15.941 -2.694 1.00 0.00 C ATOM 0 H VAL A 160 8.942 12.619 0.062 1.00 0.00 H new ATOM 0 HA VAL A 160 7.829 13.992 -1.328 1.00 0.00 H new ATOM 0 HB VAL A 160 10.250 15.137 -1.762 1.00 0.00 H new ATOM 0 HG11 VAL A 160 10.659 15.261 -4.181 1.00 0.00 H new ATOM 0 HG12 VAL A 160 10.898 13.617 -3.541 1.00 0.00 H new ATOM 0 HG13 VAL A 160 9.419 14.013 -4.448 1.00 0.00 H new ATOM 0 HG21 VAL A 160 9.023 16.773 -3.163 1.00 0.00 H new ATOM 0 HG22 VAL A 160 7.698 15.600 -3.351 1.00 0.00 H new ATOM 0 HG23 VAL A 160 8.074 16.268 -1.745 1.00 0.00 H new ATOM 98 N PHE A 161 9.324 11.727 -3.223 1.00 0.00 N ATOM 99 CA PHE A 161 9.067 10.679 -4.210 1.00 0.00 C ATOM 100 C PHE A 161 8.128 9.627 -3.630 1.00 0.00 C ATOM 101 O PHE A 161 7.383 8.965 -4.354 1.00 0.00 O ATOM 102 CB PHE A 161 10.380 10.027 -4.648 1.00 0.00 C ATOM 103 CG PHE A 161 10.290 9.317 -5.970 1.00 0.00 C ATOM 104 CD1 PHE A 161 9.558 8.146 -6.094 1.00 0.00 C ATOM 105 CD2 PHE A 161 10.938 9.819 -7.087 1.00 0.00 C ATOM 106 CE1 PHE A 161 9.476 7.491 -7.309 1.00 0.00 C ATOM 107 CE2 PHE A 161 10.859 9.168 -8.303 1.00 0.00 C ATOM 108 CZ PHE A 161 10.127 8.002 -8.415 1.00 0.00 C ATOM 0 H PHE A 161 10.284 11.759 -2.879 1.00 0.00 H new ATOM 0 HA PHE A 161 8.593 11.132 -5.081 1.00 0.00 H new ATOM 0 HB2 PHE A 161 11.153 10.793 -4.709 1.00 0.00 H new ATOM 0 HB3 PHE A 161 10.695 9.316 -3.884 1.00 0.00 H new ATOM 0 HD1 PHE A 161 9.047 7.741 -5.233 1.00 0.00 H new ATOM 0 HD2 PHE A 161 11.512 10.730 -7.006 1.00 0.00 H new ATOM 0 HE1 PHE A 161 8.903 6.580 -7.393 1.00 0.00 H new ATOM 0 HE2 PHE A 161 11.369 9.571 -9.166 1.00 0.00 H new ATOM 0 HZ PHE A 161 10.064 7.491 -9.365 1.00 0.00 H new ATOM 118 N PHE A 162 8.167 9.494 -2.312 1.00 0.00 N ATOM 119 CA PHE A 162 7.327 8.546 -1.593 1.00 0.00 C ATOM 120 C PHE A 162 5.870 8.991 -1.612 1.00 0.00 C ATOM 121 O PHE A 162 5.005 8.321 -2.175 1.00 0.00 O ATOM 122 CB PHE A 162 7.805 8.462 -0.158 1.00 0.00 C ATOM 123 CG PHE A 162 8.788 7.352 0.095 1.00 0.00 C ATOM 124 CD1 PHE A 162 9.753 7.034 -0.848 1.00 0.00 C ATOM 125 CD2 PHE A 162 8.747 6.631 1.277 1.00 0.00 C ATOM 126 CE1 PHE A 162 10.658 6.016 -0.617 1.00 0.00 C ATOM 127 CE2 PHE A 162 9.651 5.612 1.513 1.00 0.00 C ATOM 128 CZ PHE A 162 10.607 5.304 0.566 1.00 0.00 C ATOM 0 H PHE A 162 8.783 10.041 -1.710 1.00 0.00 H new ATOM 0 HA PHE A 162 7.397 7.572 -2.077 1.00 0.00 H new ATOM 0 HB2 PHE A 162 8.265 9.411 0.117 1.00 0.00 H new ATOM 0 HB3 PHE A 162 6.942 8.325 0.494 1.00 0.00 H new ATOM 0 HD1 PHE A 162 9.798 7.588 -1.774 1.00 0.00 H new ATOM 0 HD2 PHE A 162 8.001 6.867 2.022 1.00 0.00 H new ATOM 0 HE1 PHE A 162 11.404 5.777 -1.360 1.00 0.00 H new ATOM 0 HE2 PHE A 162 9.609 5.057 2.438 1.00 0.00 H new ATOM 0 HZ PHE A 162 11.314 4.508 0.749 1.00 0.00 H new ATOM 138 N LEU A 163 5.619 10.145 -0.997 1.00 0.00 N ATOM 139 CA LEU A 163 4.281 10.719 -0.941 1.00 0.00 C ATOM 140 C LEU A 163 3.829 11.124 -2.337 1.00 0.00 C ATOM 141 O LEU A 163 2.686 11.534 -2.545 1.00 0.00 O ATOM 142 CB LEU A 163 4.280 11.940 -0.023 1.00 0.00 C ATOM 143 CG LEU A 163 2.901 12.522 0.287 1.00 0.00 C ATOM 144 CD1 LEU A 163 2.386 11.998 1.619 1.00 0.00 C ATOM 145 CD2 LEU A 163 2.953 14.042 0.293 1.00 0.00 C ATOM 0 H LEU A 163 6.333 10.703 -0.528 1.00 0.00 H new ATOM 0 HA LEU A 163 3.591 9.973 -0.547 1.00 0.00 H new ATOM 0 HB2 LEU A 163 4.761 11.668 0.917 1.00 0.00 H new ATOM 0 HB3 LEU A 163 4.891 12.719 -0.480 1.00 0.00 H new ATOM 0 HG LEU A 163 2.211 12.205 -0.495 1.00 0.00 H new ATOM 0 HD11 LEU A 163 1.403 12.424 1.822 1.00 0.00 H new ATOM 0 HD12 LEU A 163 2.309 10.911 1.577 1.00 0.00 H new ATOM 0 HD13 LEU A 163 3.076 12.283 2.413 1.00 0.00 H new ATOM 0 HD21 LEU A 163 1.963 14.439 0.515 1.00 0.00 H new ATOM 0 HD22 LEU A 163 3.658 14.379 1.053 1.00 0.00 H new ATOM 0 HD23 LEU A 163 3.276 14.399 -0.685 1.00 0.00 H new ATOM 157 N PHE A 164 4.747 11.007 -3.284 1.00 0.00 N ATOM 158 CA PHE A 164 4.492 11.355 -4.664 1.00 0.00 C ATOM 159 C PHE A 164 3.712 10.244 -5.366 1.00 0.00 C ATOM 160 O PHE A 164 2.514 10.376 -5.614 1.00 0.00 O ATOM 161 CB PHE A 164 5.837 11.596 -5.354 1.00 0.00 C ATOM 162 CG PHE A 164 5.825 11.370 -6.841 1.00 0.00 C ATOM 163 CD1 PHE A 164 5.115 12.216 -7.678 1.00 0.00 C ATOM 164 CD2 PHE A 164 6.521 10.310 -7.400 1.00 0.00 C ATOM 165 CE1 PHE A 164 5.099 12.009 -9.044 1.00 0.00 C ATOM 166 CE2 PHE A 164 6.509 10.099 -8.765 1.00 0.00 C ATOM 167 CZ PHE A 164 5.798 10.949 -9.589 1.00 0.00 C ATOM 0 H PHE A 164 5.693 10.666 -3.111 1.00 0.00 H new ATOM 0 HA PHE A 164 3.885 12.259 -4.713 1.00 0.00 H new ATOM 0 HB2 PHE A 164 6.153 12.620 -5.158 1.00 0.00 H new ATOM 0 HB3 PHE A 164 6.584 10.940 -4.906 1.00 0.00 H new ATOM 0 HD1 PHE A 164 4.568 13.047 -7.258 1.00 0.00 H new ATOM 0 HD2 PHE A 164 7.079 9.641 -6.761 1.00 0.00 H new ATOM 0 HE1 PHE A 164 4.541 12.675 -9.685 1.00 0.00 H new ATOM 0 HE2 PHE A 164 7.056 9.269 -9.188 1.00 0.00 H new ATOM 0 HZ PHE A 164 5.788 10.786 -10.657 1.00 0.00 H new ATOM 177 N LEU A 165 4.397 9.149 -5.678 1.00 0.00 N ATOM 178 CA LEU A 165 3.763 8.019 -6.346 1.00 0.00 C ATOM 179 C LEU A 165 2.704 7.382 -5.453 1.00 0.00 C ATOM 180 O LEU A 165 1.539 7.282 -5.830 1.00 0.00 O ATOM 181 CB LEU A 165 4.808 6.971 -6.733 1.00 0.00 C ATOM 182 CG LEU A 165 4.721 6.473 -8.179 1.00 0.00 C ATOM 183 CD1 LEU A 165 5.849 7.057 -9.017 1.00 0.00 C ATOM 184 CD2 LEU A 165 4.755 4.951 -8.223 1.00 0.00 C ATOM 0 H LEU A 165 5.389 9.020 -5.479 1.00 0.00 H new ATOM 0 HA LEU A 165 3.280 8.393 -7.249 1.00 0.00 H new ATOM 0 HB2 LEU A 165 5.800 7.391 -6.568 1.00 0.00 H new ATOM 0 HB3 LEU A 165 4.709 6.116 -6.064 1.00 0.00 H new ATOM 0 HG LEU A 165 3.773 6.809 -8.600 1.00 0.00 H new ATOM 0 HD11 LEU A 165 5.769 6.691 -10.041 1.00 0.00 H new ATOM 0 HD12 LEU A 165 5.779 8.145 -9.014 1.00 0.00 H new ATOM 0 HD13 LEU A 165 6.808 6.754 -8.597 1.00 0.00 H new ATOM 0 HD21 LEU A 165 4.692 4.615 -9.258 1.00 0.00 H new ATOM 0 HD22 LEU A 165 5.686 4.595 -7.782 1.00 0.00 H new ATOM 0 HD23 LEU A 165 3.911 4.552 -7.660 1.00 0.00 H new ATOM 196 N LEU A 166 3.128 6.950 -4.269 1.00 0.00 N ATOM 197 CA LEU A 166 2.231 6.310 -3.313 1.00 0.00 C ATOM 198 C LEU A 166 2.802 6.423 -1.896 1.00 0.00 C ATOM 199 O LEU A 166 3.805 5.790 -1.577 1.00 0.00 O ATOM 200 CB LEU A 166 2.046 4.834 -3.686 1.00 0.00 C ATOM 201 CG LEU A 166 0.619 4.411 -4.062 1.00 0.00 C ATOM 202 CD1 LEU A 166 -0.368 4.790 -2.970 1.00 0.00 C ATOM 203 CD2 LEU A 166 0.207 5.027 -5.390 1.00 0.00 C ATOM 0 H LEU A 166 4.093 7.032 -3.948 1.00 0.00 H new ATOM 0 HA LEU A 166 1.264 6.812 -3.343 1.00 0.00 H new ATOM 0 HB2 LEU A 166 2.705 4.606 -4.524 1.00 0.00 H new ATOM 0 HB3 LEU A 166 2.376 4.223 -2.846 1.00 0.00 H new ATOM 0 HG LEU A 166 0.608 3.326 -4.167 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -1.371 4.479 -3.262 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -0.090 4.293 -2.040 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -0.351 5.870 -2.823 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -0.807 4.714 -5.637 1.00 0.00 H new ATOM 0 HD22 LEU A 166 0.243 6.114 -5.314 1.00 0.00 H new ATOM 0 HD23 LEU A 166 0.890 4.695 -6.172 1.00 0.00 H new ATOM 215 N PRO A 167 2.186 7.248 -1.031 1.00 0.00 N ATOM 216 CA PRO A 167 2.667 7.444 0.341 1.00 0.00 C ATOM 217 C PRO A 167 2.642 6.184 1.217 1.00 0.00 C ATOM 218 O PRO A 167 3.441 6.074 2.147 1.00 0.00 O ATOM 219 CB PRO A 167 1.737 8.519 0.917 1.00 0.00 C ATOM 220 CG PRO A 167 0.545 8.551 0.023 1.00 0.00 C ATOM 221 CD PRO A 167 1.001 8.073 -1.329 1.00 0.00 C ATOM 0 HA PRO A 167 3.720 7.725 0.329 1.00 0.00 H new ATOM 0 HB2 PRO A 167 1.451 8.280 1.941 1.00 0.00 H new ATOM 0 HB3 PRO A 167 2.232 9.490 0.943 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -0.247 7.911 0.412 1.00 0.00 H new ATOM 0 HG3 PRO A 167 0.137 9.560 -0.041 1.00 0.00 H new ATOM 0 HD2 PRO A 167 0.226 7.493 -1.830 1.00 0.00 H new ATOM 0 HD3 PRO A 167 1.249 8.907 -1.985 1.00 0.00 H new ATOM 229 N PRO A 168 1.729 5.224 0.974 1.00 0.00 N ATOM 230 CA PRO A 168 1.637 4.018 1.786 1.00 0.00 C ATOM 231 C PRO A 168 2.408 2.831 1.210 1.00 0.00 C ATOM 232 O PRO A 168 1.924 1.700 1.231 1.00 0.00 O ATOM 233 CB PRO A 168 0.143 3.756 1.745 1.00 0.00 C ATOM 234 CG PRO A 168 -0.244 4.118 0.351 1.00 0.00 C ATOM 235 CD PRO A 168 0.691 5.226 -0.074 1.00 0.00 C ATOM 0 HA PRO A 168 2.068 4.144 2.779 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.086 2.714 1.966 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.390 4.362 2.478 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.155 3.258 -0.313 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.282 4.448 0.309 1.00 0.00 H new ATOM 0 HD2 PRO A 168 1.116 5.036 -1.060 1.00 0.00 H new ATOM 0 HD3 PRO A 168 0.177 6.186 -0.128 1.00 0.00 H new ATOM 243 N ILE A 169 3.609 3.088 0.704 1.00 0.00 N ATOM 244 CA ILE A 169 4.441 2.033 0.136 1.00 0.00 C ATOM 245 C ILE A 169 5.129 1.230 1.227 1.00 0.00 C ATOM 246 O ILE A 169 5.249 0.010 1.146 1.00 0.00 O ATOM 247 CB ILE A 169 5.534 2.614 -0.775 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.483 3.496 0.043 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.917 3.393 -1.926 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.559 4.167 -0.785 1.00 0.00 C ATOM 0 H ILE A 169 4.028 4.017 0.675 1.00 0.00 H new ATOM 0 HA ILE A 169 3.776 1.391 -0.441 1.00 0.00 H new ATOM 0 HB ILE A 169 6.109 1.793 -1.203 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.901 4.262 0.555 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.957 2.887 0.813 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.708 3.796 -2.558 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.283 2.730 -2.515 1.00 0.00 H new ATOM 0 HG23 ILE A 169 4.317 4.212 -1.530 1.00 0.00 H new ATOM 0 HD11 ILE A 169 8.191 4.774 -0.137 1.00 0.00 H new ATOM 0 HD12 ILE A 169 8.167 3.407 -1.277 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.095 4.803 -1.538 1.00 0.00 H new ATOM 262 N ILE A 170 5.616 1.957 2.215 1.00 0.00 N ATOM 263 CA ILE A 170 6.354 1.397 3.327 1.00 0.00 C ATOM 264 C ILE A 170 5.454 0.700 4.344 1.00 0.00 C ATOM 265 O ILE A 170 5.753 -0.407 4.789 1.00 0.00 O ATOM 266 CB ILE A 170 7.163 2.503 4.008 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.214 3.531 4.619 1.00 0.00 C ATOM 268 CG2 ILE A 170 8.109 3.152 3.006 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.814 4.910 4.801 1.00 0.00 C ATOM 0 H ILE A 170 5.507 2.970 2.266 1.00 0.00 H new ATOM 0 HA ILE A 170 7.021 0.634 2.926 1.00 0.00 H new ATOM 0 HB ILE A 170 7.766 2.074 4.808 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.331 3.614 3.985 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.877 3.164 5.589 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.680 3.938 3.501 1.00 0.00 H new ATOM 0 HG22 ILE A 170 8.793 2.400 2.611 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.532 3.583 2.188 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.071 5.575 5.240 1.00 0.00 H new ATOM 0 HD12 ILE A 170 7.679 4.846 5.461 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.125 5.302 3.833 1.00 0.00 H new ATOM 281 N LEU A 171 4.353 1.342 4.712 1.00 0.00 N ATOM 282 CA LEU A 171 3.431 0.752 5.675 1.00 0.00 C ATOM 283 C LEU A 171 2.854 -0.537 5.107 1.00 0.00 C ATOM 284 O LEU A 171 2.988 -1.606 5.697 1.00 0.00 O ATOM 285 CB LEU A 171 2.300 1.723 6.037 1.00 0.00 C ATOM 286 CG LEU A 171 1.919 2.735 4.950 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.413 2.948 4.923 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.646 4.055 5.172 1.00 0.00 C ATOM 0 H LEU A 171 4.078 2.260 4.364 1.00 0.00 H new ATOM 0 HA LEU A 171 3.985 0.534 6.588 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.414 1.141 6.292 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.590 2.272 6.933 1.00 0.00 H new ATOM 0 HG LEU A 171 2.224 2.335 3.983 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.161 3.669 4.145 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.085 2.001 4.714 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.082 3.327 5.890 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.364 4.762 4.391 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.373 4.462 6.146 1.00 0.00 H new ATOM 0 HD23 LEU A 171 3.723 3.888 5.138 1.00 0.00 H new ATOM 300 N ASP A 172 2.238 -0.429 3.938 1.00 0.00 N ATOM 301 CA ASP A 172 1.665 -1.583 3.262 1.00 0.00 C ATOM 302 C ASP A 172 2.760 -2.462 2.652 1.00 0.00 C ATOM 303 O ASP A 172 2.465 -3.479 2.026 1.00 0.00 O ATOM 304 CB ASP A 172 0.689 -1.135 2.173 1.00 0.00 C ATOM 305 CG ASP A 172 -0.648 -0.699 2.740 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.785 0.493 3.087 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.558 -1.549 2.837 1.00 0.00 O ATOM 0 H ASP A 172 2.122 0.452 3.436 1.00 0.00 H new ATOM 0 HA ASP A 172 1.124 -2.171 4.004 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.129 -0.311 1.611 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.533 -1.953 1.470 1.00 0.00 H new ATOM 312 N ALA A 173 4.026 -2.076 2.844 1.00 0.00 N ATOM 313 CA ALA A 173 5.141 -2.848 2.312 1.00 0.00 C ATOM 314 C ALA A 173 5.317 -4.123 3.126 1.00 0.00 C ATOM 315 O ALA A 173 5.039 -5.225 2.654 1.00 0.00 O ATOM 316 CB ALA A 173 6.424 -2.030 2.335 1.00 0.00 C ATOM 0 H ALA A 173 4.297 -1.239 3.361 1.00 0.00 H new ATOM 0 HA ALA A 173 4.922 -3.109 1.276 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.243 -2.627 1.933 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.295 -1.134 1.727 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.654 -1.742 3.361 1.00 0.00 H new ATOM 322 N GLY A 174 5.760 -3.950 4.364 1.00 0.00 N ATOM 323 CA GLY A 174 5.946 -5.074 5.260 1.00 0.00 C ATOM 324 C GLY A 174 4.983 -5.020 6.432 1.00 0.00 C ATOM 325 O GLY A 174 4.876 -5.974 7.204 1.00 0.00 O ATOM 0 H GLY A 174 5.996 -3.043 4.766 1.00 0.00 H new ATOM 0 HA2 GLY A 174 5.801 -6.005 4.712 1.00 0.00 H new ATOM 0 HA3 GLY A 174 6.971 -5.079 5.631 1.00 0.00 H new ATOM 329 N TYR A 175 4.279 -3.892 6.561 1.00 0.00 N ATOM 330 CA TYR A 175 3.309 -3.685 7.638 1.00 0.00 C ATOM 331 C TYR A 175 3.989 -3.364 8.967 1.00 0.00 C ATOM 332 O TYR A 175 3.325 -2.997 9.936 1.00 0.00 O ATOM 333 CB TYR A 175 2.416 -4.913 7.801 1.00 0.00 C ATOM 334 CG TYR A 175 1.168 -4.652 8.613 1.00 0.00 C ATOM 335 CD1 TYR A 175 -0.007 -4.230 8.002 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.163 -4.826 9.991 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.149 -3.988 8.741 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.025 -4.587 10.738 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.128 -4.168 10.108 1.00 0.00 C ATOM 340 OH TYR A 175 -2.264 -3.929 10.848 1.00 0.00 O ATOM 0 H TYR A 175 4.365 -3.100 5.924 1.00 0.00 H new ATOM 0 HA TYR A 175 2.699 -2.827 7.356 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.128 -5.276 6.814 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.990 -5.708 8.278 1.00 0.00 H new ATOM 0 HD1 TYR A 175 -0.028 -4.089 6.931 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.064 -5.154 10.488 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -2.053 -3.660 8.251 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.039 -4.728 11.809 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.081 -4.104 11.795 1.00 0.00 H new ATOM 350 N PHE A 176 5.305 -3.498 9.008 1.00 0.00 N ATOM 351 CA PHE A 176 6.064 -3.216 10.217 1.00 0.00 C ATOM 352 C PHE A 176 6.659 -1.808 10.172 1.00 0.00 C ATOM 353 O PHE A 176 7.364 -1.392 11.091 1.00 0.00 O ATOM 354 CB PHE A 176 7.178 -4.245 10.376 1.00 0.00 C ATOM 355 CG PHE A 176 6.697 -5.666 10.301 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.634 -6.094 11.080 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.306 -6.573 9.449 1.00 0.00 C ATOM 358 CE1 PHE A 176 5.189 -7.400 11.011 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.865 -7.880 9.376 1.00 0.00 C ATOM 360 CZ PHE A 176 5.806 -8.294 10.158 1.00 0.00 C ATOM 0 H PHE A 176 5.872 -3.801 8.216 1.00 0.00 H new ATOM 0 HA PHE A 176 5.389 -3.275 11.071 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.926 -4.082 9.600 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.673 -4.088 11.334 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.148 -5.399 11.749 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.135 -6.254 8.835 1.00 0.00 H new ATOM 0 HE1 PHE A 176 4.360 -7.722 11.623 1.00 0.00 H new ATOM 0 HE2 PHE A 176 7.348 -8.577 8.708 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.460 -9.316 10.103 1.00 0.00 H new ATOM 370 N LEU A 177 6.373 -1.085 9.093 1.00 0.00 N ATOM 371 CA LEU A 177 6.878 0.270 8.914 1.00 0.00 C ATOM 372 C LEU A 177 6.064 1.303 9.701 1.00 0.00 C ATOM 373 O LEU A 177 6.612 2.310 10.145 1.00 0.00 O ATOM 374 CB LEU A 177 6.875 0.629 7.431 1.00 0.00 C ATOM 375 CG LEU A 177 8.078 0.113 6.635 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.181 1.159 6.597 1.00 0.00 C ATOM 377 CD2 LEU A 177 8.601 -1.195 7.216 1.00 0.00 C ATOM 0 H LEU A 177 5.790 -1.419 8.325 1.00 0.00 H new ATOM 0 HA LEU A 177 7.896 0.294 9.302 1.00 0.00 H new ATOM 0 HB2 LEU A 177 5.964 0.235 6.980 1.00 0.00 H new ATOM 0 HB3 LEU A 177 6.834 1.714 7.336 1.00 0.00 H new ATOM 0 HG LEU A 177 7.748 -0.081 5.614 1.00 0.00 H new ATOM 0 HD11 LEU A 177 10.027 0.775 6.027 1.00 0.00 H new ATOM 0 HD12 LEU A 177 8.806 2.066 6.123 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.501 1.387 7.614 1.00 0.00 H new ATOM 0 HD21 LEU A 177 9.455 -1.537 6.631 1.00 0.00 H new ATOM 0 HD22 LEU A 177 8.909 -1.037 8.249 1.00 0.00 H new ATOM 0 HD23 LEU A 177 7.814 -1.948 7.184 1.00 0.00 H new ATOM 389 N PRO A 178 4.744 1.082 9.879 1.00 0.00 N ATOM 390 CA PRO A 178 3.878 2.019 10.609 1.00 0.00 C ATOM 391 C PRO A 178 4.467 2.445 11.950 1.00 0.00 C ATOM 392 O PRO A 178 4.179 1.847 12.988 1.00 0.00 O ATOM 393 CB PRO A 178 2.594 1.217 10.816 1.00 0.00 C ATOM 394 CG PRO A 178 2.553 0.286 9.657 1.00 0.00 C ATOM 395 CD PRO A 178 3.984 -0.085 9.382 1.00 0.00 C ATOM 0 HA PRO A 178 3.736 2.951 10.062 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.611 0.675 11.762 1.00 0.00 H new ATOM 0 HB3 PRO A 178 1.718 1.866 10.837 1.00 0.00 H new ATOM 0 HG2 PRO A 178 1.957 -0.597 9.885 1.00 0.00 H new ATOM 0 HG3 PRO A 178 2.098 0.762 8.788 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.268 -1.000 9.901 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.158 -0.254 8.319 1.00 0.00 H new ATOM 403 N LEU A 179 5.282 3.493 11.918 1.00 0.00 N ATOM 404 CA LEU A 179 5.908 4.023 13.123 1.00 0.00 C ATOM 405 C LEU A 179 5.319 5.385 13.451 1.00 0.00 C ATOM 406 O LEU A 179 4.630 5.557 14.456 1.00 0.00 O ATOM 407 CB LEU A 179 7.420 4.147 12.929 1.00 0.00 C ATOM 408 CG LEU A 179 8.262 3.822 14.166 1.00 0.00 C ATOM 409 CD1 LEU A 179 8.889 2.442 14.038 1.00 0.00 C ATOM 410 CD2 LEU A 179 9.336 4.879 14.372 1.00 0.00 C ATOM 0 H LEU A 179 5.526 3.995 11.064 1.00 0.00 H new ATOM 0 HA LEU A 179 5.716 3.337 13.948 1.00 0.00 H new ATOM 0 HB2 LEU A 179 7.722 3.484 12.118 1.00 0.00 H new ATOM 0 HB3 LEU A 179 7.648 5.164 12.611 1.00 0.00 H new ATOM 0 HG LEU A 179 7.607 3.822 15.037 1.00 0.00 H new ATOM 0 HD11 LEU A 179 9.484 2.229 14.926 1.00 0.00 H new ATOM 0 HD12 LEU A 179 8.103 1.693 13.939 1.00 0.00 H new ATOM 0 HD13 LEU A 179 9.530 2.414 13.157 1.00 0.00 H new ATOM 0 HD21 LEU A 179 9.925 4.632 15.255 1.00 0.00 H new ATOM 0 HD22 LEU A 179 9.988 4.911 13.499 1.00 0.00 H new ATOM 0 HD23 LEU A 179 8.866 5.853 14.510 1.00 0.00 H new ATOM 422 N ARG A 180 5.590 6.346 12.578 1.00 0.00 N ATOM 423 CA ARG A 180 5.084 7.700 12.744 1.00 0.00 C ATOM 424 C ARG A 180 3.709 7.818 12.096 1.00 0.00 C ATOM 425 O ARG A 180 3.341 8.872 11.575 1.00 0.00 O ATOM 426 CB ARG A 180 6.049 8.714 12.120 1.00 0.00 C ATOM 427 CG ARG A 180 7.486 8.222 12.024 1.00 0.00 C ATOM 428 CD ARG A 180 7.774 7.614 10.661 1.00 0.00 C ATOM 429 NE ARG A 180 8.803 6.578 10.727 1.00 0.00 N ATOM 430 CZ ARG A 180 10.111 6.829 10.731 1.00 0.00 C ATOM 431 NH1 ARG A 180 10.553 8.080 10.692 1.00 0.00 N ATOM 432 NH2 ARG A 180 10.978 5.827 10.779 1.00 0.00 N ATOM 0 H ARG A 180 6.161 6.211 11.744 1.00 0.00 H new ATOM 0 HA ARG A 180 4.999 7.916 13.809 1.00 0.00 H new ATOM 0 HB2 ARG A 180 5.696 8.969 11.121 1.00 0.00 H new ATOM 0 HB3 ARG A 180 6.028 9.631 12.710 1.00 0.00 H new ATOM 0 HG2 ARG A 180 8.169 9.052 12.206 1.00 0.00 H new ATOM 0 HG3 ARG A 180 7.671 7.481 12.801 1.00 0.00 H new ATOM 0 HD2 ARG A 180 6.857 7.188 10.254 1.00 0.00 H new ATOM 0 HD3 ARG A 180 8.093 8.398 9.975 1.00 0.00 H new ATOM 0 HE ARG A 180 8.501 5.605 10.773 1.00 0.00 H new ATOM 0 HH11 ARG A 180 9.890 8.854 10.659 1.00 0.00 H new ATOM 0 HH12 ARG A 180 11.556 8.267 10.695 1.00 0.00 H new ATOM 0 HH21 ARG A 180 10.643 4.864 10.813 1.00 0.00 H new ATOM 0 HH22 ARG A 180 11.980 6.019 10.782 1.00 0.00 H new HETATM 446 N HSL A 181 2.942 6.669 12.144 1.00 0.00 N HETATM 447 CA HSL A 181 1.611 6.597 11.579 1.00 0.00 C HETATM 448 C HSL A 181 0.554 6.314 12.636 1.00 0.00 C HETATM 449 O HSL A 181 0.138 7.075 13.477 1.00 0.00 O HETATM 450 CB HSL A 181 1.422 5.459 10.585 1.00 0.00 C HETATM 451 CG HSL A 181 0.776 4.383 11.445 1.00 0.00 C HETATM 452 OD HSL A 181 0.128 5.048 12.500 1.00 0.00 O HETATM 0 HG3 HSL A 181 0.066 3.796 10.863 1.00 0.00 H new HETATM 0 HG2 HSL A 181 1.526 3.690 11.826 1.00 0.00 H new HETATM 0 HB3 HSL A 181 0.784 5.750 9.750 1.00 0.00 H new HETATM 0 HB2 HSL A 181 2.370 5.127 10.162 1.00 0.00 H new HETATM 0 HA HSL A 181 1.500 7.571 11.102 1.00 0.00 H new TER 459 HSL A 181