USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 215 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 152 SER OG : rot 180:sc= 0 USER MOD Single : A 169 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 173 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 181 GLN : amide:sc= -0.0141 K(o=-0.014,f=-1) USER MOD Single : A 182 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 149 -27.012 -4.685 -9.189 1.00 0.00 N ATOM 2 CA GLY A 149 -27.598 -3.347 -9.144 1.00 0.00 C ATOM 3 C GLY A 149 -27.819 -2.919 -7.715 1.00 0.00 C ATOM 4 O GLY A 149 -28.414 -3.681 -6.949 1.00 0.00 O ATOM 0 HA2 GLY A 149 -26.940 -2.637 -9.645 1.00 0.00 H new ATOM 0 HA3 GLY A 149 -28.545 -3.339 -9.683 1.00 0.00 H new ATOM 10 N PRO A 150 -27.349 -1.728 -7.289 1.00 0.00 N ATOM 11 CA PRO A 150 -27.527 -1.278 -5.923 1.00 0.00 C ATOM 12 C PRO A 150 -28.915 -0.711 -5.648 1.00 0.00 C ATOM 13 O PRO A 150 -29.731 -0.516 -6.555 1.00 0.00 O ATOM 14 CB PRO A 150 -26.443 -0.220 -5.708 1.00 0.00 C ATOM 15 CG PRO A 150 -25.733 -0.082 -7.029 1.00 0.00 C ATOM 16 CD PRO A 150 -26.595 -0.746 -8.071 1.00 0.00 C ATOM 0 HA PRO A 150 -27.439 -2.116 -5.231 1.00 0.00 H new ATOM 0 HB2 PRO A 150 -26.880 0.729 -5.398 1.00 0.00 H new ATOM 0 HB3 PRO A 150 -25.751 -0.524 -4.923 1.00 0.00 H new ATOM 0 HG2 PRO A 150 -25.575 0.969 -7.273 1.00 0.00 H new ATOM 0 HG3 PRO A 150 -24.750 -0.551 -6.988 1.00 0.00 H new ATOM 0 HD2 PRO A 150 -27.253 -0.032 -8.567 1.00 0.00 H new ATOM 0 HD3 PRO A 150 -25.997 -1.221 -8.848 1.00 0.00 H new ATOM 24 N GLY A 151 -29.163 -0.448 -4.410 1.00 0.00 N ATOM 25 CA GLY A 151 -30.446 0.000 -3.962 1.00 0.00 C ATOM 26 C GLY A 151 -30.829 -0.782 -2.748 1.00 0.00 C ATOM 27 O GLY A 151 -31.269 -0.240 -1.747 1.00 0.00 O ATOM 0 H GLY A 151 -28.472 -0.538 -3.666 1.00 0.00 H new ATOM 0 HA2 GLY A 151 -30.415 1.065 -3.731 1.00 0.00 H new ATOM 0 HA3 GLY A 151 -31.189 -0.134 -4.748 1.00 0.00 H new ATOM 31 N SER A 152 -30.640 -2.065 -2.836 1.00 0.00 N ATOM 32 CA SER A 152 -30.891 -2.959 -1.739 1.00 0.00 C ATOM 33 C SER A 152 -29.669 -3.845 -1.493 1.00 0.00 C ATOM 34 O SER A 152 -29.771 -4.939 -0.943 1.00 0.00 O ATOM 35 CB SER A 152 -32.136 -3.788 -2.033 1.00 0.00 C ATOM 36 OG SER A 152 -33.268 -2.934 -2.235 1.00 0.00 O ATOM 0 H SER A 152 -30.303 -2.528 -3.680 1.00 0.00 H new ATOM 0 HA SER A 152 -31.071 -2.386 -0.829 1.00 0.00 H new ATOM 0 HB2 SER A 152 -31.972 -4.401 -2.919 1.00 0.00 H new ATOM 0 HB3 SER A 152 -32.330 -4.470 -1.205 1.00 0.00 H new ATOM 0 HG SER A 152 -34.060 -3.480 -2.424 1.00 0.00 H new ATOM 42 N GLU A 153 -28.504 -3.356 -1.882 1.00 0.00 N ATOM 43 CA GLU A 153 -27.279 -4.075 -1.619 1.00 0.00 C ATOM 44 C GLU A 153 -26.840 -3.794 -0.197 1.00 0.00 C ATOM 45 O GLU A 153 -26.302 -4.656 0.485 1.00 0.00 O ATOM 46 CB GLU A 153 -26.192 -3.785 -2.674 1.00 0.00 C ATOM 47 CG GLU A 153 -26.576 -4.336 -4.029 1.00 0.00 C ATOM 48 CD GLU A 153 -25.467 -4.314 -5.040 1.00 0.00 C ATOM 49 OE1 GLU A 153 -25.051 -3.234 -5.484 1.00 0.00 O ATOM 50 OE2 GLU A 153 -24.999 -5.408 -5.421 1.00 0.00 O ATOM 0 H GLU A 153 -28.385 -2.472 -2.376 1.00 0.00 H new ATOM 0 HA GLU A 153 -27.459 -5.146 -1.709 1.00 0.00 H new ATOM 0 HB2 GLU A 153 -26.033 -2.709 -2.749 1.00 0.00 H new ATOM 0 HB3 GLU A 153 -25.247 -4.225 -2.355 1.00 0.00 H new ATOM 0 HG2 GLU A 153 -26.920 -5.363 -3.907 1.00 0.00 H new ATOM 0 HG3 GLU A 153 -27.417 -3.762 -4.417 1.00 0.00 H new ATOM 57 N ASP A 154 -27.120 -2.574 0.229 1.00 0.00 N ATOM 58 CA ASP A 154 -26.975 -2.077 1.610 1.00 0.00 C ATOM 59 C ASP A 154 -25.531 -2.060 2.076 1.00 0.00 C ATOM 60 O ASP A 154 -24.852 -1.035 1.987 1.00 0.00 O ATOM 61 CB ASP A 154 -27.859 -2.880 2.588 1.00 0.00 C ATOM 62 CG ASP A 154 -27.943 -2.261 3.964 1.00 0.00 C ATOM 63 OD1 ASP A 154 -28.763 -1.336 4.152 1.00 0.00 O ATOM 64 OD2 ASP A 154 -27.231 -2.698 4.891 1.00 0.00 O ATOM 0 H ASP A 154 -27.474 -1.856 -0.403 1.00 0.00 H new ATOM 0 HA ASP A 154 -27.318 -1.042 1.605 1.00 0.00 H new ATOM 0 HB2 ASP A 154 -28.863 -2.964 2.173 1.00 0.00 H new ATOM 0 HB3 ASP A 154 -27.464 -3.892 2.676 1.00 0.00 H new ATOM 69 N ASP A 155 -25.056 -3.189 2.513 1.00 0.00 N ATOM 70 CA ASP A 155 -23.704 -3.317 3.008 1.00 0.00 C ATOM 71 C ASP A 155 -23.030 -4.489 2.318 1.00 0.00 C ATOM 72 O ASP A 155 -21.907 -4.863 2.640 1.00 0.00 O ATOM 73 CB ASP A 155 -23.722 -3.506 4.545 1.00 0.00 C ATOM 74 CG ASP A 155 -22.345 -3.615 5.176 1.00 0.00 C ATOM 75 OD1 ASP A 155 -21.659 -2.575 5.321 1.00 0.00 O ATOM 76 OD2 ASP A 155 -21.926 -4.734 5.534 1.00 0.00 O ATOM 0 H ASP A 155 -25.593 -4.056 2.539 1.00 0.00 H new ATOM 0 HA ASP A 155 -23.139 -2.411 2.788 1.00 0.00 H new ATOM 0 HB2 ASP A 155 -24.251 -2.667 4.997 1.00 0.00 H new ATOM 0 HB3 ASP A 155 -24.290 -4.405 4.782 1.00 0.00 H new ATOM 81 N ASP A 156 -23.697 -5.046 1.314 1.00 0.00 N ATOM 82 CA ASP A 156 -23.150 -6.214 0.639 1.00 0.00 C ATOM 83 C ASP A 156 -21.912 -5.840 -0.110 1.00 0.00 C ATOM 84 O ASP A 156 -20.907 -6.534 -0.050 1.00 0.00 O ATOM 85 CB ASP A 156 -24.156 -6.884 -0.299 1.00 0.00 C ATOM 86 CG ASP A 156 -23.587 -8.135 -0.955 1.00 0.00 C ATOM 87 OD1 ASP A 156 -23.504 -9.201 -0.278 1.00 0.00 O ATOM 88 OD2 ASP A 156 -23.229 -8.075 -2.140 1.00 0.00 O ATOM 0 H ASP A 156 -24.594 -4.718 0.957 1.00 0.00 H new ATOM 0 HA ASP A 156 -22.907 -6.944 1.411 1.00 0.00 H new ATOM 0 HB2 ASP A 156 -25.054 -7.146 0.261 1.00 0.00 H new ATOM 0 HB3 ASP A 156 -24.457 -6.176 -1.071 1.00 0.00 H new ATOM 93 N ILE A 157 -21.969 -4.699 -0.727 1.00 0.00 N ATOM 94 CA ILE A 157 -20.890 -4.208 -1.541 1.00 0.00 C ATOM 95 C ILE A 157 -20.047 -3.214 -0.764 1.00 0.00 C ATOM 96 O ILE A 157 -20.547 -2.159 -0.335 1.00 0.00 O ATOM 97 CB ILE A 157 -21.431 -3.513 -2.815 1.00 0.00 C ATOM 98 CG1 ILE A 157 -22.381 -4.451 -3.568 1.00 0.00 C ATOM 99 CG2 ILE A 157 -20.282 -3.054 -3.727 1.00 0.00 C ATOM 100 CD1 ILE A 157 -21.739 -5.723 -4.083 1.00 0.00 C ATOM 0 H ILE A 157 -22.773 -4.073 -0.681 1.00 0.00 H new ATOM 0 HA ILE A 157 -20.279 -5.064 -1.828 1.00 0.00 H new ATOM 0 HB ILE A 157 -21.986 -2.626 -2.510 1.00 0.00 H new ATOM 0 HG12 ILE A 157 -23.205 -4.718 -2.907 1.00 0.00 H new ATOM 0 HG13 ILE A 157 -22.811 -3.910 -4.411 1.00 0.00 H new ATOM 0 HG21 ILE A 157 -20.692 -2.570 -4.613 1.00 0.00 H new ATOM 0 HG22 ILE A 157 -19.649 -2.349 -3.188 1.00 0.00 H new ATOM 0 HG23 ILE A 157 -19.689 -3.918 -4.027 1.00 0.00 H new ATOM 0 HD11 ILE A 157 -22.486 -6.324 -4.602 1.00 0.00 H new ATOM 0 HD12 ILE A 157 -20.934 -5.471 -4.773 1.00 0.00 H new ATOM 0 HD13 ILE A 157 -21.334 -6.291 -3.245 1.00 0.00 H new ATOM 112 N ASP A 158 -18.800 -3.554 -0.548 1.00 0.00 N ATOM 113 CA ASP A 158 -17.863 -2.615 0.045 1.00 0.00 C ATOM 114 C ASP A 158 -17.268 -1.799 -1.077 1.00 0.00 C ATOM 115 O ASP A 158 -16.945 -2.355 -2.142 1.00 0.00 O ATOM 116 CB ASP A 158 -16.749 -3.318 0.827 1.00 0.00 C ATOM 117 CG ASP A 158 -15.782 -2.331 1.474 1.00 0.00 C ATOM 118 OD1 ASP A 158 -14.847 -1.841 0.799 1.00 0.00 O ATOM 119 OD2 ASP A 158 -15.936 -2.023 2.655 1.00 0.00 O ATOM 0 H ASP A 158 -18.406 -4.468 -0.771 1.00 0.00 H new ATOM 0 HA ASP A 158 -18.394 -1.986 0.759 1.00 0.00 H new ATOM 0 HB2 ASP A 158 -17.192 -3.948 1.599 1.00 0.00 H new ATOM 0 HB3 ASP A 158 -16.197 -3.976 0.156 1.00 0.00 H new ATOM 124 N LEU A 159 -17.137 -0.509 -0.853 1.00 0.00 N ATOM 125 CA LEU A 159 -16.673 0.432 -1.860 1.00 0.00 C ATOM 126 C LEU A 159 -15.266 0.108 -2.387 1.00 0.00 C ATOM 127 O LEU A 159 -15.043 0.122 -3.596 1.00 0.00 O ATOM 128 CB LEU A 159 -16.726 1.865 -1.308 1.00 0.00 C ATOM 129 CG LEU A 159 -16.359 2.993 -2.279 1.00 0.00 C ATOM 130 CD1 LEU A 159 -17.329 3.039 -3.453 1.00 0.00 C ATOM 131 CD2 LEU A 159 -16.339 4.323 -1.550 1.00 0.00 C ATOM 0 H LEU A 159 -17.352 -0.075 0.045 1.00 0.00 H new ATOM 0 HA LEU A 159 -17.348 0.342 -2.711 1.00 0.00 H new ATOM 0 HB2 LEU A 159 -17.735 2.050 -0.938 1.00 0.00 H new ATOM 0 HB3 LEU A 159 -16.056 1.924 -0.450 1.00 0.00 H new ATOM 0 HG LEU A 159 -15.363 2.795 -2.675 1.00 0.00 H new ATOM 0 HD11 LEU A 159 -17.047 3.848 -4.127 1.00 0.00 H new ATOM 0 HD12 LEU A 159 -17.296 2.091 -3.990 1.00 0.00 H new ATOM 0 HD13 LEU A 159 -18.340 3.211 -3.083 1.00 0.00 H new ATOM 0 HD21 LEU A 159 -16.077 5.117 -2.249 1.00 0.00 H new ATOM 0 HD22 LEU A 159 -17.324 4.521 -1.128 1.00 0.00 H new ATOM 0 HD23 LEU A 159 -15.601 4.287 -0.748 1.00 0.00 H new ATOM 143 N PHE A 160 -14.344 -0.223 -1.507 1.00 0.00 N ATOM 144 CA PHE A 160 -12.969 -0.456 -1.937 1.00 0.00 C ATOM 145 C PHE A 160 -12.602 -1.927 -1.971 1.00 0.00 C ATOM 146 O PHE A 160 -11.703 -2.328 -2.719 1.00 0.00 O ATOM 147 CB PHE A 160 -11.960 0.331 -1.092 1.00 0.00 C ATOM 148 CG PHE A 160 -11.991 1.819 -1.321 1.00 0.00 C ATOM 149 CD1 PHE A 160 -11.237 2.388 -2.336 1.00 0.00 C ATOM 150 CD2 PHE A 160 -12.761 2.646 -0.525 1.00 0.00 C ATOM 151 CE1 PHE A 160 -11.257 3.751 -2.556 1.00 0.00 C ATOM 152 CE2 PHE A 160 -12.785 4.011 -0.739 1.00 0.00 C ATOM 153 CZ PHE A 160 -12.033 4.564 -1.755 1.00 0.00 C ATOM 0 H PHE A 160 -14.510 -0.337 -0.507 1.00 0.00 H new ATOM 0 HA PHE A 160 -12.917 -0.086 -2.961 1.00 0.00 H new ATOM 0 HB2 PHE A 160 -12.153 0.133 -0.038 1.00 0.00 H new ATOM 0 HB3 PHE A 160 -10.957 -0.038 -1.307 1.00 0.00 H new ATOM 0 HD1 PHE A 160 -10.626 1.756 -2.963 1.00 0.00 H new ATOM 0 HD2 PHE A 160 -13.351 2.220 0.273 1.00 0.00 H new ATOM 0 HE1 PHE A 160 -10.667 4.180 -3.353 1.00 0.00 H new ATOM 0 HE2 PHE A 160 -13.393 4.645 -0.111 1.00 0.00 H new ATOM 0 HZ PHE A 160 -12.052 5.631 -1.923 1.00 0.00 H new ATOM 237 N GLU A 167 -10.335 -11.298 -3.869 1.00 0.00 N ATOM 238 CA GLU A 167 -9.121 -10.654 -4.297 1.00 0.00 C ATOM 239 C GLU A 167 -7.910 -11.243 -3.563 1.00 0.00 C ATOM 240 O GLU A 167 -6.795 -10.722 -3.642 1.00 0.00 O ATOM 241 CB GLU A 167 -9.224 -9.158 -4.087 1.00 0.00 C ATOM 242 CG GLU A 167 -8.164 -8.365 -4.828 1.00 0.00 C ATOM 243 CD GLU A 167 -8.380 -6.888 -4.730 1.00 0.00 C ATOM 244 OE1 GLU A 167 -9.315 -6.372 -5.374 1.00 0.00 O ATOM 245 OE2 GLU A 167 -7.624 -6.207 -4.007 1.00 0.00 O ATOM 0 HA GLU A 167 -8.979 -10.836 -5.362 1.00 0.00 H new ATOM 0 HB2 GLU A 167 -10.209 -8.821 -4.410 1.00 0.00 H new ATOM 0 HB3 GLU A 167 -9.147 -8.943 -3.021 1.00 0.00 H new ATOM 0 HG2 GLU A 167 -7.182 -8.613 -4.425 1.00 0.00 H new ATOM 0 HG3 GLU A 167 -8.162 -8.660 -5.877 1.00 0.00 H new ATOM 252 N ASP A 168 -8.143 -12.358 -2.870 1.00 0.00 N ATOM 253 CA ASP A 168 -7.082 -13.163 -2.209 1.00 0.00 C ATOM 254 C ASP A 168 -5.971 -13.454 -3.199 1.00 0.00 C ATOM 255 O ASP A 168 -4.797 -13.515 -2.835 1.00 0.00 O ATOM 256 CB ASP A 168 -7.675 -14.471 -1.683 1.00 0.00 C ATOM 257 CG ASP A 168 -6.660 -15.471 -1.165 1.00 0.00 C ATOM 258 OD1 ASP A 168 -6.230 -15.373 0.008 1.00 0.00 O ATOM 259 OD2 ASP A 168 -6.318 -16.409 -1.913 1.00 0.00 O ATOM 0 H ASP A 168 -9.079 -12.743 -2.743 1.00 0.00 H new ATOM 0 HA ASP A 168 -6.672 -12.600 -1.370 1.00 0.00 H new ATOM 0 HB2 ASP A 168 -8.376 -14.238 -0.881 1.00 0.00 H new ATOM 0 HB3 ASP A 168 -8.249 -14.940 -2.482 1.00 0.00 H new ATOM 264 N LYS A 169 -6.375 -13.578 -4.466 1.00 0.00 N ATOM 265 CA LYS A 169 -5.476 -13.710 -5.598 1.00 0.00 C ATOM 266 C LYS A 169 -4.370 -12.648 -5.557 1.00 0.00 C ATOM 267 O LYS A 169 -3.210 -12.978 -5.475 1.00 0.00 O ATOM 268 CB LYS A 169 -6.265 -13.589 -6.918 1.00 0.00 C ATOM 269 CG LYS A 169 -7.307 -12.451 -6.935 1.00 0.00 C ATOM 270 CD LYS A 169 -7.818 -12.124 -8.304 1.00 0.00 C ATOM 271 CE LYS A 169 -6.724 -11.578 -9.215 1.00 0.00 C ATOM 272 NZ LYS A 169 -7.236 -11.288 -10.568 1.00 0.00 N ATOM 0 H LYS A 169 -7.360 -13.589 -4.731 1.00 0.00 H new ATOM 0 HA LYS A 169 -5.009 -14.693 -5.542 1.00 0.00 H new ATOM 0 HB2 LYS A 169 -5.561 -13.433 -7.735 1.00 0.00 H new ATOM 0 HB3 LYS A 169 -6.773 -14.534 -7.111 1.00 0.00 H new ATOM 0 HG2 LYS A 169 -8.148 -12.730 -6.300 1.00 0.00 H new ATOM 0 HG3 LYS A 169 -6.862 -11.556 -6.499 1.00 0.00 H new ATOM 0 HD2 LYS A 169 -8.248 -13.020 -8.753 1.00 0.00 H new ATOM 0 HD3 LYS A 169 -8.621 -11.391 -8.224 1.00 0.00 H new ATOM 0 HE2 LYS A 169 -6.308 -10.669 -8.780 1.00 0.00 H new ATOM 0 HE3 LYS A 169 -5.911 -12.301 -9.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 169 -6.464 -10.919 -11.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 169 -7.610 -12.161 -10.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 169 -7.995 -10.580 -10.507 1.00 0.00 H new ATOM 286 N GLU A 170 -4.745 -11.384 -5.520 1.00 0.00 N ATOM 287 CA GLU A 170 -3.784 -10.319 -5.530 1.00 0.00 C ATOM 288 C GLU A 170 -3.288 -9.985 -4.172 1.00 0.00 C ATOM 289 O GLU A 170 -2.218 -9.408 -4.046 1.00 0.00 O ATOM 290 CB GLU A 170 -4.278 -9.112 -6.272 1.00 0.00 C ATOM 291 CG GLU A 170 -3.955 -9.183 -7.742 1.00 0.00 C ATOM 292 CD GLU A 170 -4.747 -8.212 -8.566 1.00 0.00 C ATOM 293 OE1 GLU A 170 -4.625 -7.010 -8.358 1.00 0.00 O ATOM 294 OE2 GLU A 170 -5.524 -8.646 -9.444 1.00 0.00 O ATOM 0 H GLU A 170 -5.717 -11.077 -5.483 1.00 0.00 H new ATOM 0 HA GLU A 170 -2.922 -10.691 -6.084 1.00 0.00 H new ATOM 0 HB2 GLU A 170 -5.356 -9.022 -6.142 1.00 0.00 H new ATOM 0 HB3 GLU A 170 -3.830 -8.215 -5.845 1.00 0.00 H new ATOM 0 HG2 GLU A 170 -2.892 -8.988 -7.884 1.00 0.00 H new ATOM 0 HG3 GLU A 170 -4.145 -10.194 -8.101 1.00 0.00 H new ATOM 301 N ALA A 171 -4.051 -10.343 -3.155 1.00 0.00 N ATOM 302 CA ALA A 171 -3.587 -10.202 -1.801 1.00 0.00 C ATOM 303 C ALA A 171 -2.296 -10.981 -1.682 1.00 0.00 C ATOM 304 O ALA A 171 -1.260 -10.421 -1.374 1.00 0.00 O ATOM 305 CB ALA A 171 -4.625 -10.706 -0.807 1.00 0.00 C ATOM 0 H ALA A 171 -4.990 -10.731 -3.248 1.00 0.00 H new ATOM 0 HA ALA A 171 -3.419 -9.151 -1.567 1.00 0.00 H new ATOM 0 HB1 ALA A 171 -4.245 -10.586 0.208 1.00 0.00 H new ATOM 0 HB2 ALA A 171 -5.545 -10.133 -0.920 1.00 0.00 H new ATOM 0 HB3 ALA A 171 -4.828 -11.760 -0.996 1.00 0.00 H new ATOM 311 N ALA A 172 -2.356 -12.244 -2.059 1.00 0.00 N ATOM 312 CA ALA A 172 -1.209 -13.104 -2.052 1.00 0.00 C ATOM 313 C ALA A 172 -0.210 -12.708 -3.134 1.00 0.00 C ATOM 314 O ALA A 172 0.933 -12.453 -2.824 1.00 0.00 O ATOM 315 CB ALA A 172 -1.621 -14.554 -2.219 1.00 0.00 C ATOM 0 H ALA A 172 -3.212 -12.696 -2.379 1.00 0.00 H new ATOM 0 HA ALA A 172 -0.720 -12.991 -1.084 1.00 0.00 H new ATOM 0 HB1 ALA A 172 -0.734 -15.188 -2.211 1.00 0.00 H new ATOM 0 HB2 ALA A 172 -2.280 -14.842 -1.400 1.00 0.00 H new ATOM 0 HB3 ALA A 172 -2.145 -14.676 -3.167 1.00 0.00 H new ATOM 321 N GLN A 173 -0.663 -12.621 -4.394 1.00 0.00 N ATOM 322 CA GLN A 173 0.221 -12.337 -5.524 1.00 0.00 C ATOM 323 C GLN A 173 1.019 -11.074 -5.400 1.00 0.00 C ATOM 324 O GLN A 173 2.225 -11.137 -5.425 1.00 0.00 O ATOM 325 CB GLN A 173 -0.493 -12.361 -6.841 1.00 0.00 C ATOM 326 CG GLN A 173 -0.852 -13.746 -7.307 1.00 0.00 C ATOM 327 CD GLN A 173 -1.322 -13.762 -8.725 1.00 0.00 C ATOM 328 OE1 GLN A 173 -1.895 -12.790 -9.220 1.00 0.00 O ATOM 329 NE2 GLN A 173 -1.096 -14.844 -9.393 1.00 0.00 N ATOM 0 H GLN A 173 -1.642 -12.745 -4.652 1.00 0.00 H new ATOM 0 HA GLN A 173 0.935 -13.160 -5.493 1.00 0.00 H new ATOM 0 HB2 GLN A 173 -1.403 -11.766 -6.762 1.00 0.00 H new ATOM 0 HB3 GLN A 173 0.135 -11.885 -7.594 1.00 0.00 H new ATOM 0 HG2 GLN A 173 0.016 -14.397 -7.207 1.00 0.00 H new ATOM 0 HG3 GLN A 173 -1.632 -14.153 -6.663 1.00 0.00 H new ATOM 0 HE21 GLN A 173 -0.618 -15.628 -8.948 1.00 0.00 H new ATOM 0 HE22 GLN A 173 -1.395 -14.915 -10.366 1.00 0.00 H new ATOM 338 N LEU A 174 0.362 -9.926 -5.275 1.00 0.00 N ATOM 339 CA LEU A 174 1.090 -8.648 -5.154 1.00 0.00 C ATOM 340 C LEU A 174 2.077 -8.700 -4.007 1.00 0.00 C ATOM 341 O LEU A 174 3.239 -8.330 -4.156 1.00 0.00 O ATOM 342 CB LEU A 174 0.126 -7.510 -4.947 1.00 0.00 C ATOM 343 CG LEU A 174 -0.900 -7.315 -6.039 1.00 0.00 C ATOM 344 CD1 LEU A 174 -1.849 -6.201 -5.667 1.00 0.00 C ATOM 345 CD2 LEU A 174 -0.240 -7.016 -7.375 1.00 0.00 C ATOM 0 H LEU A 174 -0.654 -9.843 -5.254 1.00 0.00 H new ATOM 0 HA LEU A 174 1.639 -8.483 -6.081 1.00 0.00 H new ATOM 0 HB2 LEU A 174 -0.399 -7.669 -4.005 1.00 0.00 H new ATOM 0 HB3 LEU A 174 0.698 -6.588 -4.842 1.00 0.00 H new ATOM 0 HG LEU A 174 -1.460 -8.245 -6.143 1.00 0.00 H new ATOM 0 HD11 LEU A 174 -2.584 -6.069 -6.461 1.00 0.00 H new ATOM 0 HD12 LEU A 174 -2.360 -6.453 -4.738 1.00 0.00 H new ATOM 0 HD13 LEU A 174 -1.289 -5.275 -5.533 1.00 0.00 H new ATOM 0 HD21 LEU A 174 -1.007 -6.881 -8.138 1.00 0.00 H new ATOM 0 HD22 LEU A 174 0.353 -6.105 -7.292 1.00 0.00 H new ATOM 0 HD23 LEU A 174 0.408 -7.847 -7.655 1.00 0.00 H new ATOM 357 N ARG A 175 1.603 -9.195 -2.892 1.00 0.00 N ATOM 358 CA ARG A 175 2.414 -9.425 -1.699 1.00 0.00 C ATOM 359 C ARG A 175 3.669 -10.275 -1.996 1.00 0.00 C ATOM 360 O ARG A 175 4.802 -9.866 -1.697 1.00 0.00 O ATOM 361 CB ARG A 175 1.522 -10.117 -0.669 1.00 0.00 C ATOM 362 CG ARG A 175 2.200 -10.860 0.451 1.00 0.00 C ATOM 363 CD ARG A 175 1.150 -11.603 1.247 1.00 0.00 C ATOM 364 NE ARG A 175 1.720 -12.586 2.150 1.00 0.00 N ATOM 365 CZ ARG A 175 1.042 -13.606 2.695 1.00 0.00 C ATOM 366 NH1 ARG A 175 -0.272 -13.727 2.505 1.00 0.00 N ATOM 367 NH2 ARG A 175 1.683 -14.496 3.433 1.00 0.00 N ATOM 0 H ARG A 175 0.625 -9.458 -2.774 1.00 0.00 H new ATOM 0 HA ARG A 175 2.782 -8.471 -1.321 1.00 0.00 H new ATOM 0 HB2 ARG A 175 0.871 -9.363 -0.227 1.00 0.00 H new ATOM 0 HB3 ARG A 175 0.880 -10.821 -1.199 1.00 0.00 H new ATOM 0 HG2 ARG A 175 2.935 -11.558 0.050 1.00 0.00 H new ATOM 0 HG3 ARG A 175 2.739 -10.164 1.094 1.00 0.00 H new ATOM 0 HD2 ARG A 175 0.562 -10.887 1.821 1.00 0.00 H new ATOM 0 HD3 ARG A 175 0.465 -12.101 0.561 1.00 0.00 H new ATOM 0 HE ARG A 175 2.708 -12.494 2.387 1.00 0.00 H new ATOM 0 HH11 ARG A 175 -0.771 -13.040 1.940 1.00 0.00 H new ATOM 0 HH12 ARG A 175 -0.778 -14.507 2.924 1.00 0.00 H new ATOM 0 HH21 ARG A 175 2.687 -14.404 3.585 1.00 0.00 H new ATOM 0 HH22 ARG A 175 1.173 -15.274 3.851 1.00 0.00 H new ATOM 381 N GLU A 176 3.468 -11.419 -2.609 1.00 0.00 N ATOM 382 CA GLU A 176 4.534 -12.365 -2.806 1.00 0.00 C ATOM 383 C GLU A 176 5.432 -12.003 -3.995 1.00 0.00 C ATOM 384 O GLU A 176 6.662 -12.072 -3.896 1.00 0.00 O ATOM 385 CB GLU A 176 3.966 -13.810 -2.870 1.00 0.00 C ATOM 386 CG GLU A 176 3.197 -14.196 -4.135 1.00 0.00 C ATOM 387 CD GLU A 176 4.050 -14.904 -5.160 1.00 0.00 C ATOM 388 OE1 GLU A 176 5.269 -14.739 -5.156 1.00 0.00 O ATOM 389 OE2 GLU A 176 3.510 -15.685 -5.969 1.00 0.00 O ATOM 0 H GLU A 176 2.566 -11.716 -2.982 1.00 0.00 H new ATOM 0 HA GLU A 176 5.196 -12.319 -1.942 1.00 0.00 H new ATOM 0 HB2 GLU A 176 4.796 -14.506 -2.752 1.00 0.00 H new ATOM 0 HB3 GLU A 176 3.306 -13.953 -2.015 1.00 0.00 H new ATOM 0 HG2 GLU A 176 2.361 -14.840 -3.861 1.00 0.00 H new ATOM 0 HG3 GLU A 176 2.774 -13.297 -4.583 1.00 0.00 H new ATOM 396 N GLU A 177 4.842 -11.576 -5.088 1.00 0.00 N ATOM 397 CA GLU A 177 5.604 -11.277 -6.288 1.00 0.00 C ATOM 398 C GLU A 177 6.441 -10.030 -6.110 1.00 0.00 C ATOM 399 O GLU A 177 7.570 -9.949 -6.600 1.00 0.00 O ATOM 400 CB GLU A 177 4.714 -11.172 -7.529 1.00 0.00 C ATOM 401 CG GLU A 177 3.906 -12.434 -7.808 1.00 0.00 C ATOM 402 CD GLU A 177 3.149 -12.384 -9.111 1.00 0.00 C ATOM 403 OE1 GLU A 177 2.439 -11.390 -9.376 1.00 0.00 O ATOM 404 OE2 GLU A 177 3.232 -13.353 -9.894 1.00 0.00 O ATOM 0 H GLU A 177 3.837 -11.427 -5.175 1.00 0.00 H new ATOM 0 HA GLU A 177 6.279 -12.117 -6.451 1.00 0.00 H new ATOM 0 HB2 GLU A 177 4.030 -10.332 -7.405 1.00 0.00 H new ATOM 0 HB3 GLU A 177 5.337 -10.951 -8.395 1.00 0.00 H new ATOM 0 HG2 GLU A 177 4.578 -13.292 -7.820 1.00 0.00 H new ATOM 0 HG3 GLU A 177 3.201 -12.593 -6.992 1.00 0.00 H new ATOM 411 N ARG A 178 5.934 -9.077 -5.361 1.00 0.00 N ATOM 412 CA ARG A 178 6.688 -7.873 -5.142 1.00 0.00 C ATOM 413 C ARG A 178 7.792 -8.073 -4.118 1.00 0.00 C ATOM 414 O ARG A 178 8.797 -7.351 -4.135 1.00 0.00 O ATOM 415 CB ARG A 178 5.801 -6.658 -4.858 1.00 0.00 C ATOM 416 CG ARG A 178 4.940 -6.291 -6.060 1.00 0.00 C ATOM 417 CD ARG A 178 4.155 -5.009 -5.862 1.00 0.00 C ATOM 418 NE ARG A 178 3.137 -5.084 -4.801 1.00 0.00 N ATOM 419 CZ ARG A 178 1.964 -4.424 -4.843 1.00 0.00 C ATOM 420 NH1 ARG A 178 1.513 -3.935 -6.002 1.00 0.00 N ATOM 421 NH2 ARG A 178 1.214 -4.334 -3.754 1.00 0.00 N ATOM 0 H ARG A 178 5.023 -9.113 -4.904 1.00 0.00 H new ATOM 0 HA ARG A 178 7.189 -7.640 -6.081 1.00 0.00 H new ATOM 0 HB2 ARG A 178 5.159 -6.869 -4.002 1.00 0.00 H new ATOM 0 HB3 ARG A 178 6.426 -5.808 -4.586 1.00 0.00 H new ATOM 0 HG2 ARG A 178 5.578 -6.187 -6.938 1.00 0.00 H new ATOM 0 HG3 ARG A 178 4.246 -7.106 -6.265 1.00 0.00 H new ATOM 0 HD2 ARG A 178 4.850 -4.203 -5.627 1.00 0.00 H new ATOM 0 HD3 ARG A 178 3.667 -4.746 -6.801 1.00 0.00 H new ATOM 0 HE ARG A 178 3.331 -5.669 -3.988 1.00 0.00 H new ATOM 0 HH11 ARG A 178 2.057 -4.062 -6.855 1.00 0.00 H new ATOM 0 HH12 ARG A 178 0.624 -3.435 -6.033 1.00 0.00 H new ATOM 0 HH21 ARG A 178 1.525 -4.765 -2.883 1.00 0.00 H new ATOM 0 HH22 ARG A 178 0.326 -3.834 -3.787 1.00 0.00 H new ATOM 435 N LEU A 179 7.653 -9.079 -3.251 1.00 0.00 N ATOM 436 CA LEU A 179 8.738 -9.375 -2.334 1.00 0.00 C ATOM 437 C LEU A 179 9.866 -10.095 -3.074 1.00 0.00 C ATOM 438 O LEU A 179 11.020 -10.005 -2.677 1.00 0.00 O ATOM 439 CB LEU A 179 8.274 -10.135 -1.050 1.00 0.00 C ATOM 440 CG LEU A 179 7.769 -11.591 -1.172 1.00 0.00 C ATOM 441 CD1 LEU A 179 8.916 -12.595 -1.262 1.00 0.00 C ATOM 442 CD2 LEU A 179 6.852 -11.936 -0.023 1.00 0.00 C ATOM 0 H LEU A 179 6.831 -9.677 -3.170 1.00 0.00 H new ATOM 0 HA LEU A 179 9.125 -8.426 -1.963 1.00 0.00 H new ATOM 0 HB2 LEU A 179 9.110 -10.136 -0.350 1.00 0.00 H new ATOM 0 HB3 LEU A 179 7.476 -9.549 -0.593 1.00 0.00 H new ATOM 0 HG LEU A 179 7.208 -11.658 -2.104 1.00 0.00 H new ATOM 0 HD11 LEU A 179 8.511 -13.603 -1.346 1.00 0.00 H new ATOM 0 HD12 LEU A 179 9.525 -12.374 -2.139 1.00 0.00 H new ATOM 0 HD13 LEU A 179 9.532 -12.525 -0.365 1.00 0.00 H new ATOM 0 HD21 LEU A 179 6.508 -12.965 -0.128 1.00 0.00 H new ATOM 0 HD22 LEU A 179 7.391 -11.828 0.918 1.00 0.00 H new ATOM 0 HD23 LEU A 179 5.994 -11.264 -0.028 1.00 0.00 H new ATOM 454 N ARG A 180 9.515 -10.793 -4.180 1.00 0.00 N ATOM 455 CA ARG A 180 10.518 -11.485 -5.018 1.00 0.00 C ATOM 456 C ARG A 180 11.456 -10.443 -5.588 1.00 0.00 C ATOM 457 O ARG A 180 12.674 -10.553 -5.471 1.00 0.00 O ATOM 458 CB ARG A 180 9.876 -12.204 -6.214 1.00 0.00 C ATOM 459 CG ARG A 180 8.796 -13.223 -5.916 1.00 0.00 C ATOM 460 CD ARG A 180 8.264 -13.776 -7.229 1.00 0.00 C ATOM 461 NE ARG A 180 7.070 -14.616 -7.096 1.00 0.00 N ATOM 462 CZ ARG A 180 6.611 -15.440 -8.043 1.00 0.00 C ATOM 463 NH1 ARG A 180 7.295 -15.610 -9.169 1.00 0.00 N ATOM 464 NH2 ARG A 180 5.470 -16.087 -7.861 1.00 0.00 N ATOM 0 H ARG A 180 8.554 -10.890 -4.509 1.00 0.00 H new ATOM 0 HA ARG A 180 11.025 -12.218 -4.391 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.452 -11.447 -6.874 1.00 0.00 H new ATOM 0 HB3 ARG A 180 10.668 -12.705 -6.771 1.00 0.00 H new ATOM 0 HG2 ARG A 180 9.198 -14.030 -5.303 1.00 0.00 H new ATOM 0 HG3 ARG A 180 7.989 -12.761 -5.347 1.00 0.00 H new ATOM 0 HD2 ARG A 180 8.034 -12.943 -7.893 1.00 0.00 H new ATOM 0 HD3 ARG A 180 9.051 -14.358 -7.709 1.00 0.00 H new ATOM 0 HE ARG A 180 6.553 -14.568 -6.218 1.00 0.00 H new ATOM 0 HH11 ARG A 180 8.173 -15.111 -9.313 1.00 0.00 H new ATOM 0 HH12 ARG A 180 6.942 -16.239 -9.890 1.00 0.00 H new ATOM 0 HH21 ARG A 180 4.942 -15.956 -6.998 1.00 0.00 H new ATOM 0 HH22 ARG A 180 5.119 -16.716 -8.584 1.00 0.00 H new ATOM 478 N GLN A 181 10.840 -9.418 -6.191 1.00 0.00 N ATOM 479 CA GLN A 181 11.537 -8.281 -6.802 1.00 0.00 C ATOM 480 C GLN A 181 12.525 -7.671 -5.830 1.00 0.00 C ATOM 481 O GLN A 181 13.708 -7.483 -6.146 1.00 0.00 O ATOM 482 CB GLN A 181 10.514 -7.214 -7.217 1.00 0.00 C ATOM 483 CG GLN A 181 9.581 -7.634 -8.335 1.00 0.00 C ATOM 484 CD GLN A 181 10.304 -7.772 -9.653 1.00 0.00 C ATOM 485 OE1 GLN A 181 11.284 -7.084 -9.909 1.00 0.00 O ATOM 486 NE2 GLN A 181 9.845 -8.654 -10.481 1.00 0.00 N ATOM 0 H GLN A 181 9.825 -9.355 -6.269 1.00 0.00 H new ATOM 0 HA GLN A 181 12.080 -8.639 -7.677 1.00 0.00 H new ATOM 0 HB2 GLN A 181 9.917 -6.944 -6.346 1.00 0.00 H new ATOM 0 HB3 GLN A 181 11.050 -6.317 -7.527 1.00 0.00 H new ATOM 0 HG2 GLN A 181 9.111 -8.583 -8.078 1.00 0.00 H new ATOM 0 HG3 GLN A 181 8.782 -6.900 -8.435 1.00 0.00 H new ATOM 0 HE21 GLN A 181 9.026 -9.209 -10.233 1.00 0.00 H new ATOM 0 HE22 GLN A 181 10.302 -8.794 -11.382 1.00 0.00 H new ATOM 495 N TYR A 182 12.035 -7.399 -4.644 1.00 0.00 N ATOM 496 CA TYR A 182 12.821 -6.795 -3.602 1.00 0.00 C ATOM 497 C TYR A 182 13.957 -7.724 -3.170 1.00 0.00 C ATOM 498 O TYR A 182 15.110 -7.343 -3.221 1.00 0.00 O ATOM 499 CB TYR A 182 11.925 -6.434 -2.404 1.00 0.00 C ATOM 500 CG TYR A 182 12.633 -5.681 -1.294 1.00 0.00 C ATOM 501 CD1 TYR A 182 12.777 -4.302 -1.354 1.00 0.00 C ATOM 502 CD2 TYR A 182 13.153 -6.348 -0.190 1.00 0.00 C ATOM 503 CE1 TYR A 182 13.419 -3.609 -0.348 1.00 0.00 C ATOM 504 CE2 TYR A 182 13.794 -5.661 0.819 1.00 0.00 C ATOM 505 CZ TYR A 182 13.924 -4.292 0.736 1.00 0.00 C ATOM 506 OH TYR A 182 14.561 -3.600 1.751 1.00 0.00 O ATOM 0 H TYR A 182 11.070 -7.594 -4.376 1.00 0.00 H new ATOM 0 HA TYR A 182 13.267 -5.879 -3.990 1.00 0.00 H new ATOM 0 HB2 TYR A 182 11.090 -5.831 -2.760 1.00 0.00 H new ATOM 0 HB3 TYR A 182 11.503 -7.351 -1.992 1.00 0.00 H new ATOM 0 HD1 TYR A 182 12.380 -3.763 -2.201 1.00 0.00 H new ATOM 0 HD2 TYR A 182 13.053 -7.421 -0.122 1.00 0.00 H new ATOM 0 HE1 TYR A 182 13.525 -2.536 -0.411 1.00 0.00 H new ATOM 0 HE2 TYR A 182 14.192 -6.193 1.670 1.00 0.00 H new ATOM 0 HH TYR A 182 14.857 -4.230 2.441 1.00 0.00 H new ATOM 516 N ALA A 183 13.614 -8.945 -2.802 1.00 0.00 N ATOM 517 CA ALA A 183 14.578 -9.911 -2.280 1.00 0.00 C ATOM 518 C ALA A 183 15.737 -10.176 -3.237 1.00 0.00 C ATOM 519 O ALA A 183 16.904 -10.070 -2.841 1.00 0.00 O ATOM 520 CB ALA A 183 13.886 -11.215 -1.919 1.00 0.00 C ATOM 0 H ALA A 183 12.659 -9.300 -2.855 1.00 0.00 H new ATOM 0 HA ALA A 183 15.006 -9.465 -1.382 1.00 0.00 H new ATOM 0 HB1 ALA A 183 14.620 -11.922 -1.532 1.00 0.00 H new ATOM 0 HB2 ALA A 183 13.128 -11.026 -1.159 1.00 0.00 H new ATOM 0 HB3 ALA A 183 13.412 -11.634 -2.807 1.00 0.00 H new