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= -0.116 K(o=-0.12,f=-1.3!) USER MOD Single : A 158 SER OG : rot 180:sc= -0.997 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -8.136 5.388 -9.192 1.00 0.00 N ATOM 2 CA PHE A 155 -8.183 6.455 -10.226 1.00 0.00 C ATOM 3 C PHE A 155 -8.021 7.833 -9.604 1.00 0.00 C ATOM 4 O PHE A 155 -8.482 8.089 -8.492 1.00 0.00 O ATOM 5 CB PHE A 155 -9.518 6.362 -10.967 1.00 0.00 C ATOM 6 CG PHE A 155 -9.659 5.120 -11.800 1.00 0.00 C ATOM 7 CD1 PHE A 155 -9.907 3.894 -11.203 1.00 0.00 C ATOM 8 CD2 PHE A 155 -9.546 5.177 -13.181 1.00 0.00 C ATOM 9 CE1 PHE A 155 -10.038 2.749 -11.967 1.00 0.00 C ATOM 10 CE2 PHE A 155 -9.677 4.037 -13.949 1.00 0.00 C ATOM 11 CZ PHE A 155 -9.923 2.820 -13.342 1.00 0.00 C ATOM 0 HA PHE A 155 -7.357 6.311 -10.923 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -10.330 6.396 -10.241 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -9.628 7.235 -11.610 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -9.999 3.832 -10.129 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -9.353 6.125 -13.662 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -10.230 1.800 -11.489 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -9.587 4.096 -15.024 1.00 0.00 H new ATOM 0 HZ PHE A 155 -10.025 1.927 -13.941 1.00 0.00 H new ATOM 23 N LEU A 156 -7.351 8.712 -10.335 1.00 0.00 N ATOM 24 CA LEU A 156 -7.104 10.066 -9.876 1.00 0.00 C ATOM 25 C LEU A 156 -8.369 10.920 -9.953 1.00 0.00 C ATOM 26 O LEU A 156 -8.416 11.917 -10.675 1.00 0.00 O ATOM 27 CB LEU A 156 -5.979 10.698 -10.698 1.00 0.00 C ATOM 28 CG LEU A 156 -5.997 10.392 -12.202 1.00 0.00 C ATOM 29 CD1 LEU A 156 -7.397 10.545 -12.777 1.00 0.00 C ATOM 30 CD2 LEU A 156 -5.017 11.295 -12.936 1.00 0.00 C ATOM 0 H LEU A 156 -6.966 8.506 -11.257 1.00 0.00 H new ATOM 0 HA LEU A 156 -6.800 10.021 -8.830 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -6.021 11.779 -10.566 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -5.025 10.364 -10.290 1.00 0.00 H new ATOM 0 HG LEU A 156 -5.690 9.355 -12.341 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -7.379 10.322 -13.844 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -8.074 9.855 -12.274 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -7.743 11.568 -12.626 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -5.040 11.067 -14.002 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -5.297 12.337 -12.782 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -4.011 11.129 -12.551 1.00 0.00 H new ATOM 42 N GLN A 157 -9.388 10.527 -9.197 1.00 0.00 N ATOM 43 CA GLN A 157 -10.649 11.260 -9.174 1.00 0.00 C ATOM 44 C GLN A 157 -11.541 10.768 -8.039 1.00 0.00 C ATOM 45 O GLN A 157 -12.733 10.524 -8.226 1.00 0.00 O ATOM 46 CB GLN A 157 -11.376 11.119 -10.514 1.00 0.00 C ATOM 47 CG GLN A 157 -12.420 12.197 -10.757 1.00 0.00 C ATOM 48 CD GLN A 157 -11.837 13.439 -11.400 1.00 0.00 C ATOM 49 OE1 GLN A 157 -10.905 13.359 -12.202 1.00 0.00 O ATOM 50 NE2 GLN A 157 -12.382 14.599 -11.051 1.00 0.00 N ATOM 0 H GLN A 157 -9.366 9.706 -8.592 1.00 0.00 H new ATOM 0 HA GLN A 157 -10.425 12.313 -9.005 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -10.643 11.147 -11.320 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -11.858 10.142 -10.555 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -13.208 11.797 -11.396 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -12.885 12.467 -9.809 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -13.153 14.620 -10.383 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -12.030 15.469 -11.451 1.00 0.00 H new ATOM 59 N SER A 158 -10.948 10.635 -6.861 1.00 0.00 N ATOM 60 CA SER A 158 -11.669 10.182 -5.680 1.00 0.00 C ATOM 61 C SER A 158 -10.856 10.485 -4.427 1.00 0.00 C ATOM 62 O SER A 158 -10.541 9.588 -3.643 1.00 0.00 O ATOM 63 CB SER A 158 -11.962 8.683 -5.772 1.00 0.00 C ATOM 64 OG SER A 158 -11.919 8.235 -7.115 1.00 0.00 O ATOM 0 H SER A 158 -9.962 10.836 -6.697 1.00 0.00 H new ATOM 0 HA SER A 158 -12.618 10.715 -5.624 1.00 0.00 H new ATOM 0 HB2 SER A 158 -11.234 8.130 -5.178 1.00 0.00 H new ATOM 0 HB3 SER A 158 -12.944 8.475 -5.348 1.00 0.00 H new ATOM 0 HG SER A 158 -12.108 7.274 -7.145 1.00 0.00 H new ATOM 70 N ASP A 159 -10.510 11.759 -4.254 1.00 0.00 N ATOM 71 CA ASP A 159 -9.721 12.205 -3.108 1.00 0.00 C ATOM 72 C ASP A 159 -8.238 11.894 -3.305 1.00 0.00 C ATOM 73 O ASP A 159 -7.392 12.775 -3.152 1.00 0.00 O ATOM 74 CB ASP A 159 -10.221 11.556 -1.813 1.00 0.00 C ATOM 75 CG ASP A 159 -10.262 12.533 -0.655 1.00 0.00 C ATOM 76 OD1 ASP A 159 -9.180 12.971 -0.209 1.00 0.00 O ATOM 77 OD2 ASP A 159 -11.375 12.860 -0.194 1.00 0.00 O ATOM 0 H ASP A 159 -10.766 12.506 -4.899 1.00 0.00 H new ATOM 0 HA ASP A 159 -9.842 13.285 -3.029 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -11.219 11.148 -1.976 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -9.572 10.719 -1.556 1.00 0.00 H new ATOM 82 N VAL A 160 -7.927 10.641 -3.636 1.00 0.00 N ATOM 83 CA VAL A 160 -6.545 10.214 -3.847 1.00 0.00 C ATOM 84 C VAL A 160 -5.777 10.160 -2.525 1.00 0.00 C ATOM 85 O VAL A 160 -5.197 9.133 -2.173 1.00 0.00 O ATOM 86 CB VAL A 160 -5.810 11.141 -4.835 1.00 0.00 C ATOM 87 CG1 VAL A 160 -4.370 10.691 -5.034 1.00 0.00 C ATOM 88 CG2 VAL A 160 -6.547 11.192 -6.165 1.00 0.00 C ATOM 0 H VAL A 160 -8.617 9.901 -3.764 1.00 0.00 H new ATOM 0 HA VAL A 160 -6.584 9.213 -4.276 1.00 0.00 H new ATOM 0 HB VAL A 160 -5.793 12.145 -4.412 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -3.873 11.361 -5.735 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -3.847 10.713 -4.078 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -4.358 9.676 -5.431 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -6.015 11.851 -6.851 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -6.599 10.190 -6.591 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -7.556 11.572 -6.007 1.00 0.00 H new ATOM 98 N PHE A 161 -5.791 11.272 -1.794 1.00 0.00 N ATOM 99 CA PHE A 161 -5.113 11.367 -0.504 1.00 0.00 C ATOM 100 C PHE A 161 -5.862 10.583 0.574 1.00 0.00 C ATOM 101 O PHE A 161 -5.490 10.616 1.747 1.00 0.00 O ATOM 102 CB PHE A 161 -4.976 12.832 -0.085 1.00 0.00 C ATOM 103 CG PHE A 161 -3.658 13.444 -0.470 1.00 0.00 C ATOM 104 CD1 PHE A 161 -2.530 13.240 0.309 1.00 0.00 C ATOM 105 CD2 PHE A 161 -3.548 14.222 -1.611 1.00 0.00 C ATOM 106 CE1 PHE A 161 -1.317 13.802 -0.043 1.00 0.00 C ATOM 107 CE2 PHE A 161 -2.338 14.786 -1.968 1.00 0.00 C ATOM 108 CZ PHE A 161 -1.222 14.576 -1.182 1.00 0.00 C ATOM 0 H PHE A 161 -6.269 12.127 -2.077 1.00 0.00 H new ATOM 0 HA PHE A 161 -4.120 10.931 -0.614 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -5.782 13.409 -0.539 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -5.100 12.906 0.995 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -2.599 12.635 1.201 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -4.418 14.390 -2.229 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -0.445 13.636 0.572 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -2.265 15.390 -2.860 1.00 0.00 H new ATOM 0 HZ PHE A 161 -0.276 15.017 -1.458 1.00 0.00 H new ATOM 118 N PHE A 162 -6.914 9.877 0.170 1.00 0.00 N ATOM 119 CA PHE A 162 -7.712 9.084 1.094 1.00 0.00 C ATOM 120 C PHE A 162 -8.532 8.033 0.347 1.00 0.00 C ATOM 121 O PHE A 162 -9.403 7.388 0.931 1.00 0.00 O ATOM 122 CB PHE A 162 -8.645 9.981 1.907 1.00 0.00 C ATOM 123 CG PHE A 162 -7.932 10.825 2.926 1.00 0.00 C ATOM 124 CD1 PHE A 162 -7.597 10.303 4.165 1.00 0.00 C ATOM 125 CD2 PHE A 162 -7.597 12.140 2.644 1.00 0.00 C ATOM 126 CE1 PHE A 162 -6.940 11.077 5.104 1.00 0.00 C ATOM 127 CE2 PHE A 162 -6.940 12.918 3.578 1.00 0.00 C ATOM 128 CZ PHE A 162 -6.613 12.387 4.810 1.00 0.00 C ATOM 0 H PHE A 162 -7.234 9.839 -0.798 1.00 0.00 H new ATOM 0 HA PHE A 162 -7.026 8.576 1.772 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -9.192 10.633 1.226 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -9.382 9.359 2.415 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -7.852 9.280 4.400 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -7.852 12.562 1.683 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -6.683 10.658 6.066 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -6.682 13.941 3.345 1.00 0.00 H new ATOM 0 HZ PHE A 162 -6.103 12.995 5.543 1.00 0.00 H new ATOM 138 N LEU A 163 -8.224 7.834 -0.935 1.00 0.00 N ATOM 139 CA LEU A 163 -8.910 6.831 -1.730 1.00 0.00 C ATOM 140 C LEU A 163 -8.560 5.455 -1.190 1.00 0.00 C ATOM 141 O LEU A 163 -9.326 4.500 -1.315 1.00 0.00 O ATOM 142 CB LEU A 163 -8.490 6.940 -3.194 1.00 0.00 C ATOM 143 CG LEU A 163 -9.516 6.414 -4.190 1.00 0.00 C ATOM 144 CD1 LEU A 163 -9.155 6.844 -5.602 1.00 0.00 C ATOM 145 CD2 LEU A 163 -9.615 4.901 -4.094 1.00 0.00 C ATOM 0 H LEU A 163 -7.506 8.355 -1.438 1.00 0.00 H new ATOM 0 HA LEU A 163 -9.987 6.989 -1.669 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -8.285 7.986 -3.422 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -7.557 6.394 -3.332 1.00 0.00 H new ATOM 0 HG LEU A 163 -10.490 6.837 -3.945 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -9.898 6.460 -6.301 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -9.134 7.932 -5.657 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -8.173 6.449 -5.863 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -10.352 4.538 -4.811 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -8.644 4.458 -4.316 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -9.921 4.620 -3.086 1.00 0.00 H new ATOM 157 N PHE A 164 -7.391 5.383 -0.564 1.00 0.00 N ATOM 158 CA PHE A 164 -6.900 4.149 0.037 1.00 0.00 C ATOM 159 C PHE A 164 -6.521 3.113 -1.017 1.00 0.00 C ATOM 160 O PHE A 164 -6.378 1.930 -0.707 1.00 0.00 O ATOM 161 CB PHE A 164 -7.947 3.571 0.990 1.00 0.00 C ATOM 162 CG PHE A 164 -7.352 2.804 2.137 1.00 0.00 C ATOM 163 CD1 PHE A 164 -7.080 1.450 2.016 1.00 0.00 C ATOM 164 CD2 PHE A 164 -7.060 3.438 3.335 1.00 0.00 C ATOM 165 CE1 PHE A 164 -6.528 0.743 3.068 1.00 0.00 C ATOM 166 CE2 PHE A 164 -6.509 2.736 4.390 1.00 0.00 C ATOM 167 CZ PHE A 164 -6.243 1.387 4.257 1.00 0.00 C ATOM 0 H PHE A 164 -6.758 6.176 -0.459 1.00 0.00 H new ATOM 0 HA PHE A 164 -5.998 4.395 0.597 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -8.557 4.384 1.384 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -8.614 2.915 0.431 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -7.302 0.942 1.089 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -7.266 4.493 3.445 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -6.320 -0.311 2.961 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -6.286 3.242 5.318 1.00 0.00 H new ATOM 0 HZ PHE A 164 -5.813 0.837 5.081 1.00 0.00 H new ATOM 177 N LEU A 165 -6.335 3.555 -2.258 1.00 0.00 N ATOM 178 CA LEU A 165 -5.946 2.644 -3.327 1.00 0.00 C ATOM 179 C LEU A 165 -4.571 2.072 -3.039 1.00 0.00 C ATOM 180 O LEU A 165 -4.378 0.857 -3.008 1.00 0.00 O ATOM 181 CB LEU A 165 -5.912 3.357 -4.678 1.00 0.00 C ATOM 182 CG LEU A 165 -6.917 2.838 -5.710 1.00 0.00 C ATOM 183 CD1 LEU A 165 -7.408 3.972 -6.600 1.00 0.00 C ATOM 184 CD2 LEU A 165 -6.296 1.729 -6.546 1.00 0.00 C ATOM 0 H LEU A 165 -6.446 4.527 -2.545 1.00 0.00 H new ATOM 0 HA LEU A 165 -6.686 1.845 -3.371 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -6.096 4.419 -4.516 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -4.908 3.268 -5.094 1.00 0.00 H new ATOM 0 HG LEU A 165 -7.775 2.428 -5.178 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -8.121 3.582 -7.326 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -7.893 4.732 -5.987 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -6.562 4.415 -7.125 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -7.024 1.371 -7.274 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -5.420 2.114 -7.067 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -5.999 0.906 -5.896 1.00 0.00 H new ATOM 196 N LEU A 166 -3.615 2.969 -2.841 1.00 0.00 N ATOM 197 CA LEU A 166 -2.250 2.572 -2.571 1.00 0.00 C ATOM 198 C LEU A 166 -1.461 3.687 -1.861 1.00 0.00 C ATOM 199 O LEU A 166 -0.300 3.931 -2.184 1.00 0.00 O ATOM 200 CB LEU A 166 -1.597 2.177 -3.905 1.00 0.00 C ATOM 201 CG LEU A 166 -0.877 3.294 -4.677 1.00 0.00 C ATOM 202 CD1 LEU A 166 -0.580 2.846 -6.101 1.00 0.00 C ATOM 203 CD2 LEU A 166 -1.710 4.569 -4.686 1.00 0.00 C ATOM 0 H LEU A 166 -3.765 3.978 -2.863 1.00 0.00 H new ATOM 0 HA LEU A 166 -2.243 1.721 -1.890 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -0.879 1.380 -3.710 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -2.369 1.759 -4.551 1.00 0.00 H new ATOM 0 HG LEU A 166 0.066 3.505 -4.172 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -0.070 3.647 -6.636 1.00 0.00 H new ATOM 0 HD12 LEU A 166 0.057 1.962 -6.079 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -1.514 2.608 -6.610 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -1.181 5.346 -5.238 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -2.669 4.373 -5.165 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -1.877 4.902 -3.662 1.00 0.00 H new ATOM 215 N PRO A 167 -2.072 4.385 -0.873 1.00 0.00 N ATOM 216 CA PRO A 167 -1.387 5.463 -0.152 1.00 0.00 C ATOM 217 C PRO A 167 -0.189 4.971 0.661 1.00 0.00 C ATOM 218 O PRO A 167 0.912 5.507 0.530 1.00 0.00 O ATOM 219 CB PRO A 167 -2.455 6.047 0.782 1.00 0.00 C ATOM 220 CG PRO A 167 -3.757 5.487 0.318 1.00 0.00 C ATOM 221 CD PRO A 167 -3.453 4.194 -0.384 1.00 0.00 C ATOM 0 HA PRO A 167 -0.978 6.192 -0.851 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -2.259 5.772 1.819 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -2.460 7.136 0.736 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -4.427 5.320 1.161 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -4.258 6.183 -0.355 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -3.525 3.343 0.293 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -4.147 4.009 -1.204 1.00 0.00 H new ATOM 229 N PRO A 168 -0.379 3.956 1.525 1.00 0.00 N ATOM 230 CA PRO A 168 0.689 3.423 2.356 1.00 0.00 C ATOM 231 C PRO A 168 1.412 2.250 1.702 1.00 0.00 C ATOM 232 O PRO A 168 1.259 1.102 2.120 1.00 0.00 O ATOM 233 CB PRO A 168 -0.083 2.963 3.582 1.00 0.00 C ATOM 234 CG PRO A 168 -1.362 2.439 3.025 1.00 0.00 C ATOM 235 CD PRO A 168 -1.647 3.247 1.780 1.00 0.00 C ATOM 0 HA PRO A 168 1.478 4.148 2.555 1.00 0.00 H new ATOM 0 HB2 PRO A 168 0.460 2.192 4.130 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.257 3.785 4.276 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.277 1.378 2.789 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.171 2.541 3.748 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.923 2.607 0.942 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.471 3.943 1.935 1.00 0.00 H new ATOM 243 N ILE A 169 2.206 2.546 0.680 1.00 0.00 N ATOM 244 CA ILE A 169 2.955 1.514 -0.024 1.00 0.00 C ATOM 245 C ILE A 169 4.125 1.036 0.827 1.00 0.00 C ATOM 246 O ILE A 169 4.416 -0.157 0.895 1.00 0.00 O ATOM 247 CB ILE A 169 3.476 2.031 -1.383 1.00 0.00 C ATOM 248 CG1 ILE A 169 3.706 0.863 -2.344 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.753 2.845 -1.212 1.00 0.00 C ATOM 250 CD1 ILE A 169 3.468 1.219 -3.795 1.00 0.00 C ATOM 0 H ILE A 169 2.347 3.490 0.321 1.00 0.00 H new ATOM 0 HA ILE A 169 2.279 0.679 -0.209 1.00 0.00 H new ATOM 0 HB ILE A 169 2.717 2.689 -1.807 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.729 0.505 -2.229 1.00 0.00 H new ATOM 0 HG13 ILE A 169 3.047 0.040 -2.067 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.095 3.195 -2.186 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.555 3.702 -0.568 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.524 2.221 -0.759 1.00 0.00 H new ATOM 0 HD11 ILE A 169 3.650 0.344 -4.419 1.00 0.00 H new ATOM 0 HD12 ILE A 169 2.437 1.549 -3.924 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.145 2.021 -4.089 1.00 0.00 H new ATOM 262 N ILE A 170 4.779 1.990 1.475 1.00 0.00 N ATOM 263 CA ILE A 170 5.919 1.710 2.340 1.00 0.00 C ATOM 264 C ILE A 170 5.462 1.080 3.650 1.00 0.00 C ATOM 265 O ILE A 170 6.029 0.088 4.106 1.00 0.00 O ATOM 266 CB ILE A 170 6.716 2.992 2.654 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.935 3.811 1.380 1.00 0.00 C ATOM 268 CG2 ILE A 170 8.045 2.642 3.306 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.094 5.067 1.319 1.00 0.00 C ATOM 0 H ILE A 170 4.536 2.979 1.417 1.00 0.00 H new ATOM 0 HA ILE A 170 6.564 1.014 1.803 1.00 0.00 H new ATOM 0 HB ILE A 170 6.140 3.598 3.354 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.988 4.084 1.310 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.708 3.189 0.514 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.597 3.557 3.522 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.863 2.100 4.234 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.629 2.017 2.630 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.300 5.598 0.390 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.038 4.800 1.358 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.337 5.709 2.166 1.00 0.00 H new ATOM 281 N LEU A 171 4.421 1.654 4.246 1.00 0.00 N ATOM 282 CA LEU A 171 3.881 1.131 5.494 1.00 0.00 C ATOM 283 C LEU A 171 3.319 -0.262 5.255 1.00 0.00 C ATOM 284 O LEU A 171 3.689 -1.223 5.930 1.00 0.00 O ATOM 285 CB LEU A 171 2.789 2.057 6.033 1.00 0.00 C ATOM 286 CG LEU A 171 3.288 3.385 6.608 1.00 0.00 C ATOM 287 CD1 LEU A 171 4.379 3.147 7.640 1.00 0.00 C ATOM 288 CD2 LEU A 171 3.793 4.291 5.494 1.00 0.00 C ATOM 0 H LEU A 171 3.938 2.477 3.886 1.00 0.00 H new ATOM 0 HA LEU A 171 4.679 1.077 6.235 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.085 2.269 5.229 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.236 1.528 6.809 1.00 0.00 H new ATOM 0 HG LEU A 171 2.453 3.880 7.103 1.00 0.00 H new ATOM 0 HD11 LEU A 171 4.720 4.103 8.036 1.00 0.00 H new ATOM 0 HD12 LEU A 171 3.984 2.537 8.453 1.00 0.00 H new ATOM 0 HD13 LEU A 171 5.216 2.629 7.172 1.00 0.00 H new ATOM 0 HD21 LEU A 171 4.144 5.231 5.920 1.00 0.00 H new ATOM 0 HD22 LEU A 171 4.614 3.801 4.970 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.983 4.491 4.792 1.00 0.00 H new ATOM 300 N ASP A 172 2.442 -0.363 4.262 1.00 0.00 N ATOM 301 CA ASP A 172 1.841 -1.633 3.890 1.00 0.00 C ATOM 302 C ASP A 172 2.841 -2.510 3.134 1.00 0.00 C ATOM 303 O ASP A 172 2.510 -3.623 2.724 1.00 0.00 O ATOM 304 CB ASP A 172 0.595 -1.403 3.032 1.00 0.00 C ATOM 305 CG ASP A 172 -0.321 -2.610 3.012 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.048 -2.820 4.005 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.311 -3.346 2.002 1.00 0.00 O ATOM 0 H ASP A 172 2.131 0.428 3.698 1.00 0.00 H new ATOM 0 HA ASP A 172 1.551 -2.149 4.805 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.048 -0.541 3.414 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.898 -1.163 2.013 1.00 0.00 H new ATOM 312 N ALA A 173 4.068 -2.011 2.956 1.00 0.00 N ATOM 313 CA ALA A 173 5.097 -2.768 2.256 1.00 0.00 C ATOM 314 C ALA A 173 5.584 -3.908 3.138 1.00 0.00 C ATOM 315 O ALA A 173 5.567 -5.073 2.740 1.00 0.00 O ATOM 316 CB ALA A 173 6.262 -1.864 1.870 1.00 0.00 C ATOM 0 H ALA A 173 4.366 -1.093 3.286 1.00 0.00 H new ATOM 0 HA ALA A 173 4.669 -3.180 1.342 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.019 -2.449 1.348 1.00 0.00 H new ATOM 0 HB2 ALA A 173 5.904 -1.068 1.216 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.697 -1.427 2.769 1.00 0.00 H new ATOM 322 N GLY A 174 5.990 -3.559 4.354 1.00 0.00 N ATOM 323 CA GLY A 174 6.447 -4.553 5.304 1.00 0.00 C ATOM 324 C GLY A 174 5.413 -4.797 6.386 1.00 0.00 C ATOM 325 O GLY A 174 5.450 -5.816 7.075 1.00 0.00 O ATOM 0 H GLY A 174 6.010 -2.599 4.699 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.659 -5.487 4.783 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.381 -4.223 5.758 1.00 0.00 H new ATOM 329 N TYR A 175 4.484 -3.846 6.527 1.00 0.00 N ATOM 330 CA TYR A 175 3.411 -3.924 7.520 1.00 0.00 C ATOM 331 C TYR A 175 3.911 -3.611 8.931 1.00 0.00 C ATOM 332 O TYR A 175 3.139 -3.171 9.783 1.00 0.00 O ATOM 333 CB TYR A 175 2.747 -5.304 7.499 1.00 0.00 C ATOM 334 CG TYR A 175 1.545 -5.409 8.411 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.617 -4.378 8.491 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.340 -6.538 9.193 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.480 -4.469 9.325 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.244 -6.637 10.029 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.662 -5.600 10.091 1.00 0.00 C ATOM 340 OH TYR A 175 -1.755 -5.696 10.922 1.00 0.00 O ATOM 0 H TYR A 175 4.456 -3.001 5.956 1.00 0.00 H new ATOM 0 HA TYR A 175 2.674 -3.168 7.249 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.440 -5.535 6.479 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.481 -6.056 7.790 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.756 -3.491 7.891 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.048 -7.352 9.147 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.191 -3.658 9.377 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.098 -7.522 10.630 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.735 -6.556 11.391 1.00 0.00 H new ATOM 350 N PHE A 176 5.197 -3.836 9.178 1.00 0.00 N ATOM 351 CA PHE A 176 5.779 -3.571 10.488 1.00 0.00 C ATOM 352 C PHE A 176 6.477 -2.213 10.518 1.00 0.00 C ATOM 353 O PHE A 176 7.246 -1.923 11.434 1.00 0.00 O ATOM 354 CB PHE A 176 6.773 -4.674 10.851 1.00 0.00 C ATOM 355 CG PHE A 176 7.862 -4.850 9.832 1.00 0.00 C ATOM 356 CD1 PHE A 176 8.854 -3.893 9.688 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.892 -5.970 9.017 1.00 0.00 C ATOM 358 CE1 PHE A 176 9.856 -4.050 8.749 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.892 -6.132 8.077 1.00 0.00 C ATOM 360 CZ PHE A 176 9.875 -5.172 7.942 1.00 0.00 C ATOM 0 H PHE A 176 5.855 -4.201 8.489 1.00 0.00 H new ATOM 0 HA PHE A 176 4.971 -3.555 11.220 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.222 -4.445 11.817 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.235 -5.615 10.965 1.00 0.00 H new ATOM 0 HD1 PHE A 176 8.844 -3.015 10.316 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.126 -6.724 9.117 1.00 0.00 H new ATOM 0 HE1 PHE A 176 10.623 -3.297 8.646 1.00 0.00 H new ATOM 0 HE2 PHE A 176 8.905 -7.010 7.448 1.00 0.00 H new ATOM 0 HZ PHE A 176 10.657 -5.297 7.208 1.00 0.00 H new ATOM 370 N LEU A 177 6.206 -1.384 9.513 1.00 0.00 N ATOM 371 CA LEU A 177 6.812 -0.061 9.432 1.00 0.00 C ATOM 372 C LEU A 177 6.072 0.943 10.318 1.00 0.00 C ATOM 373 O LEU A 177 6.696 1.695 11.065 1.00 0.00 O ATOM 374 CB LEU A 177 6.832 0.431 7.983 1.00 0.00 C ATOM 375 CG LEU A 177 8.062 0.012 7.170 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.058 0.688 5.806 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.343 0.341 7.924 1.00 0.00 C ATOM 0 H LEU A 177 5.572 -1.606 8.746 1.00 0.00 H new ATOM 0 HA LEU A 177 7.837 -0.142 9.793 1.00 0.00 H new ATOM 0 HB2 LEU A 177 5.939 0.062 7.478 1.00 0.00 H new ATOM 0 HB3 LEU A 177 6.770 1.519 7.984 1.00 0.00 H new ATOM 0 HG LEU A 177 8.020 -1.067 7.020 1.00 0.00 H new ATOM 0 HD11 LEU A 177 8.939 0.378 5.244 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.159 0.401 5.260 1.00 0.00 H new ATOM 0 HD13 LEU A 177 8.073 1.770 5.936 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.204 0.035 7.329 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.392 1.414 8.108 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.352 -0.191 8.875 1.00 0.00 H new ATOM 389 N PRO A 178 4.726 0.970 10.248 1.00 0.00 N ATOM 390 CA PRO A 178 3.913 1.891 11.051 1.00 0.00 C ATOM 391 C PRO A 178 4.303 1.888 12.525 1.00 0.00 C ATOM 392 O PRO A 178 3.776 1.104 13.315 1.00 0.00 O ATOM 393 CB PRO A 178 2.493 1.353 10.874 1.00 0.00 C ATOM 394 CG PRO A 178 2.509 0.680 9.547 1.00 0.00 C ATOM 395 CD PRO A 178 3.891 0.110 9.385 1.00 0.00 C ATOM 0 HA PRO A 178 4.039 2.925 10.731 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.232 0.655 11.669 1.00 0.00 H new ATOM 0 HB3 PRO A 178 1.758 2.157 10.902 1.00 0.00 H new ATOM 0 HG2 PRO A 178 1.755 -0.106 9.500 1.00 0.00 H new ATOM 0 HG3 PRO A 178 2.283 1.387 8.749 1.00 0.00 H new ATOM 0 HD2 PRO A 178 3.933 -0.933 9.698 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.220 0.145 8.346 1.00 0.00 H new ATOM 403 N LEU A 179 5.225 2.774 12.889 1.00 0.00 N ATOM 404 CA LEU A 179 5.682 2.881 14.270 1.00 0.00 C ATOM 405 C LEU A 179 5.310 4.240 14.850 1.00 0.00 C ATOM 406 O LEU A 179 4.470 4.337 15.745 1.00 0.00 O ATOM 407 CB LEU A 179 7.197 2.670 14.347 1.00 0.00 C ATOM 408 CG LEU A 179 7.634 1.257 14.734 1.00 0.00 C ATOM 409 CD1 LEU A 179 7.252 0.956 16.175 1.00 0.00 C ATOM 410 CD2 LEU A 179 7.017 0.234 13.793 1.00 0.00 C ATOM 0 H LEU A 179 5.671 3.429 12.246 1.00 0.00 H new ATOM 0 HA LEU A 179 5.190 2.106 14.858 1.00 0.00 H new ATOM 0 HB2 LEU A 179 7.633 2.916 13.379 1.00 0.00 H new ATOM 0 HB3 LEU A 179 7.610 3.373 15.070 1.00 0.00 H new ATOM 0 HG LEU A 179 8.719 1.195 14.647 1.00 0.00 H new ATOM 0 HD11 LEU A 179 7.571 -0.054 16.433 1.00 0.00 H new ATOM 0 HD12 LEU A 179 7.740 1.671 16.838 1.00 0.00 H new ATOM 0 HD13 LEU A 179 6.171 1.035 16.289 1.00 0.00 H new ATOM 0 HD21 LEU A 179 7.338 -0.767 14.082 1.00 0.00 H new ATOM 0 HD22 LEU A 179 5.930 0.297 13.849 1.00 0.00 H new ATOM 0 HD23 LEU A 179 7.340 0.438 12.772 1.00 0.00 H new ATOM 422 N ARG A 180 5.934 5.290 14.326 1.00 0.00 N ATOM 423 CA ARG A 180 5.663 6.646 14.783 1.00 0.00 C ATOM 424 C ARG A 180 4.496 7.248 14.007 1.00 0.00 C ATOM 425 O ARG A 180 4.355 8.470 13.923 1.00 0.00 O ATOM 426 CB ARG A 180 6.906 7.523 14.622 1.00 0.00 C ATOM 427 CG ARG A 180 8.004 7.207 15.626 1.00 0.00 C ATOM 428 CD ARG A 180 9.318 6.879 14.934 1.00 0.00 C ATOM 429 NE ARG A 180 9.371 5.488 14.490 1.00 0.00 N ATOM 430 CZ ARG A 180 10.500 4.849 14.189 1.00 0.00 C ATOM 431 NH1 ARG A 180 11.669 5.471 14.281 1.00 0.00 N ATOM 432 NH2 ARG A 180 10.460 3.583 13.794 1.00 0.00 N ATOM 0 H ARG A 180 6.631 5.227 13.584 1.00 0.00 H new ATOM 0 HA ARG A 180 5.397 6.604 15.839 1.00 0.00 H new ATOM 0 HB2 ARG A 180 7.300 7.400 13.613 1.00 0.00 H new ATOM 0 HB3 ARG A 180 6.619 8.569 14.726 1.00 0.00 H new ATOM 0 HG2 ARG A 180 8.145 8.059 16.292 1.00 0.00 H new ATOM 0 HG3 ARG A 180 7.699 6.365 16.247 1.00 0.00 H new ATOM 0 HD2 ARG A 180 9.450 7.539 14.076 1.00 0.00 H new ATOM 0 HD3 ARG A 180 10.145 7.073 15.616 1.00 0.00 H new ATOM 0 HE ARG A 180 8.492 4.977 14.406 1.00 0.00 H new ATOM 0 HH11 ARG A 180 11.706 6.444 14.584 1.00 0.00 H new ATOM 0 HH12 ARG A 180 12.530 4.976 14.049 1.00 0.00 H new ATOM 0 HH21 ARG A 180 9.565 3.100 13.721 1.00 0.00 H new ATOM 0 HH22 ARG A 180 11.324 3.093 13.563 1.00 0.00 H new HETATM 446 N HSL A 181 3.640 6.332 13.424 1.00 0.00 N HETATM 447 CA HSL A 181 2.483 6.735 12.652 1.00 0.00 C HETATM 448 C HSL A 181 1.180 6.246 13.268 1.00 0.00 C HETATM 449 O HSL A 181 0.893 6.211 14.441 1.00 0.00 O HETATM 450 CB HSL A 181 2.440 6.146 11.250 1.00 0.00 C HETATM 451 CG HSL A 181 0.946 5.992 11.016 1.00 0.00 C HETATM 452 OD HSL A 181 0.359 5.842 12.285 1.00 0.00 O HETATM 0 HG3 HSL A 181 0.542 6.864 10.502 1.00 0.00 H new HETATM 0 HG2 HSL A 181 0.739 5.126 10.387 1.00 0.00 H new HETATM 0 HB3 HSL A 181 2.902 6.806 10.516 1.00 0.00 H new HETATM 0 HB2 HSL A 181 2.962 5.191 11.193 1.00 0.00 H new HETATM 0 HA HSL A 181 2.577 7.821 12.634 1.00 0.00 H new TER 459 HSL A 181