USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 173 hydrogens (2 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 Set 1.1: A 15 GLN : amide:sc= -2.37! C(o=-5.5!,f=-6.8!) USER MOD Set 1.2: A 16 TYR OH : rot 180:sc= 0.0389 USER MOD Set 1.3: A 18 GLN : amide:sc= -3.16! C(o=-5.5!,f=-9.1!) USER MOD Single : A 1 PHE N :NH3+ -151:sc= 0.845 (180deg=-0.0412) USER MOD Single : A 2 ASN : amide:sc= -0.828 K(o=-0.83,f=-2.4) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 11:sc= 1.22 USER MOD Single : A 17 GLN : amide:sc= -0.848 K(o=-0.85,f=-2.9!) USER MOD Single : A 19 HIS : no HD1:sc= -0.266 X(o=-0.27,f=-0.0053) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -3.475 -13.037 -3.269 1.00 0.00 N ATOM 2 CA PHE A 1 -2.948 -11.904 -2.528 1.00 0.00 C ATOM 3 C PHE A 1 -3.041 -10.618 -3.352 1.00 0.00 C ATOM 4 O PHE A 1 -3.331 -9.551 -2.814 1.00 0.00 O ATOM 5 CB PHE A 1 -1.475 -12.204 -2.239 1.00 0.00 C ATOM 6 CG PHE A 1 -0.630 -12.439 -3.492 1.00 0.00 C ATOM 7 CD1 PHE A 1 -0.092 -11.382 -4.158 1.00 0.00 C ATOM 8 CD2 PHE A 1 -0.418 -13.705 -3.941 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.692 -11.601 -5.321 1.00 0.00 C ATOM 10 CE2 PHE A 1 0.366 -13.923 -5.105 1.00 0.00 C ATOM 11 CZ PHE A 1 0.905 -12.867 -5.770 1.00 0.00 C ATOM 0 H1 PHE A 1 -3.858 -13.739 -2.604 1.00 0.00 H new ATOM 0 H2 PHE A 1 -4.232 -12.714 -3.905 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.713 -13.470 -3.829 1.00 0.00 H new ATOM 0 HA PHE A 1 -3.522 -11.760 -1.612 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -1.049 -11.373 -1.677 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -1.413 -13.085 -1.601 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -0.261 -10.376 -3.802 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -0.846 -14.544 -3.413 1.00 0.00 H new ATOM 0 HE1 PHE A 1 1.120 -10.762 -5.850 1.00 0.00 H new ATOM 0 HE2 PHE A 1 0.534 -14.928 -5.462 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.502 -13.033 -6.654 1.00 0.00 H new ATOM 21 N ASN A 2 -2.789 -10.762 -4.645 1.00 0.00 N ATOM 22 CA ASN A 2 -2.842 -9.626 -5.549 1.00 0.00 C ATOM 23 C ASN A 2 -4.225 -9.561 -6.202 1.00 0.00 C ATOM 24 O ASN A 2 -4.434 -10.119 -7.278 1.00 0.00 O ATOM 25 CB ASN A 2 -1.799 -9.759 -6.662 1.00 0.00 C ATOM 26 CG ASN A 2 -0.596 -8.853 -6.395 1.00 0.00 C ATOM 27 OD1 ASN A 2 -0.279 -8.515 -5.267 1.00 0.00 O ATOM 28 ND2 ASN A 2 0.057 -8.484 -7.493 1.00 0.00 N ATOM 0 H ASN A 2 -2.548 -11.649 -5.088 1.00 0.00 H new ATOM 0 HA ASN A 2 -2.639 -8.725 -4.970 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.469 -10.795 -6.735 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.249 -9.499 -7.620 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.877 -7.882 -7.421 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.262 -8.803 -8.408 1.00 0.00 H new ATOM 35 N ALA A 3 -5.133 -8.877 -5.522 1.00 0.00 N ATOM 36 CA ALA A 3 -6.489 -8.732 -6.023 1.00 0.00 C ATOM 37 C ALA A 3 -7.391 -8.220 -4.898 1.00 0.00 C ATOM 38 O ALA A 3 -8.075 -7.210 -5.057 1.00 0.00 O ATOM 39 CB ALA A 3 -6.969 -10.070 -6.591 1.00 0.00 C ATOM 0 H ALA A 3 -4.956 -8.417 -4.629 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.524 -8.002 -6.832 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.986 -9.962 -6.967 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.312 -10.376 -7.405 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.951 -10.826 -5.806 1.00 0.00 H new ATOM 45 N PRO A 4 -7.362 -8.958 -3.757 1.00 0.00 N ATOM 46 CA PRO A 4 -8.168 -8.588 -2.605 1.00 0.00 C ATOM 47 C PRO A 4 -7.570 -7.381 -1.881 1.00 0.00 C ATOM 48 O PRO A 4 -6.507 -6.890 -2.259 1.00 0.00 O ATOM 49 CB PRO A 4 -8.214 -9.837 -1.740 1.00 0.00 C ATOM 50 CG PRO A 4 -7.058 -10.708 -2.202 1.00 0.00 C ATOM 51 CD PRO A 4 -6.564 -10.160 -3.531 1.00 0.00 C ATOM 0 HA PRO A 4 -9.174 -8.272 -2.880 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.115 -9.585 -0.684 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.165 -10.357 -1.855 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.256 -10.701 -1.464 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.380 -11.743 -2.312 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.500 -9.927 -3.492 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.703 -10.884 -4.334 1.00 0.00 H new ATOM 59 N PHE A 5 -8.276 -6.937 -0.852 1.00 0.00 N ATOM 60 CA PHE A 5 -7.828 -5.797 -0.071 1.00 0.00 C ATOM 61 C PHE A 5 -7.666 -4.558 -0.955 1.00 0.00 C ATOM 62 O PHE A 5 -6.630 -4.376 -1.591 1.00 0.00 O ATOM 63 CB PHE A 5 -6.467 -6.168 0.521 1.00 0.00 C ATOM 64 CG PHE A 5 -6.330 -5.853 2.012 1.00 0.00 C ATOM 65 CD1 PHE A 5 -6.894 -6.677 2.935 1.00 0.00 C ATOM 66 CD2 PHE A 5 -5.645 -4.748 2.413 1.00 0.00 C ATOM 67 CE1 PHE A 5 -6.766 -6.384 4.319 1.00 0.00 C ATOM 68 CE2 PHE A 5 -5.518 -4.455 3.797 1.00 0.00 C ATOM 69 CZ PHE A 5 -6.081 -5.281 4.721 1.00 0.00 C ATOM 0 H PHE A 5 -9.157 -7.347 -0.541 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.559 -5.565 0.704 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.294 -7.233 0.368 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.688 -5.637 -0.025 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.439 -7.553 2.616 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.198 -4.094 1.679 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.213 -7.038 5.053 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.975 -3.578 4.116 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.983 -5.060 5.774 1.00 0.00 H new ATOM 79 N ASP A 6 -8.707 -3.737 -0.964 1.00 0.00 N ATOM 80 CA ASP A 6 -8.693 -2.521 -1.758 1.00 0.00 C ATOM 81 C ASP A 6 -10.132 -2.109 -2.077 1.00 0.00 C ATOM 82 O ASP A 6 -10.404 -0.936 -2.326 1.00 0.00 O ATOM 83 CB ASP A 6 -7.958 -2.736 -3.082 1.00 0.00 C ATOM 84 CG ASP A 6 -8.360 -1.780 -4.206 1.00 0.00 C ATOM 85 OD1 ASP A 6 -8.751 -2.210 -5.302 1.00 0.00 O ATOM 86 OD2 ASP A 6 -8.256 -0.526 -3.919 1.00 0.00 O ATOM 0 H ASP A 6 -9.565 -3.891 -0.434 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.182 -1.749 -1.183 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.887 -2.636 -2.906 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -8.133 -3.759 -3.415 1.00 0.00 H new ATOM 92 N VAL A 7 -11.014 -3.096 -2.058 1.00 0.00 N ATOM 93 CA VAL A 7 -12.418 -2.852 -2.341 1.00 0.00 C ATOM 94 C VAL A 7 -13.133 -2.456 -1.049 1.00 0.00 C ATOM 95 O VAL A 7 -14.362 -2.403 -1.006 1.00 0.00 O ATOM 96 CB VAL A 7 -13.037 -4.078 -3.017 1.00 0.00 C ATOM 97 CG1 VAL A 7 -12.231 -4.489 -4.250 1.00 0.00 C ATOM 98 CG2 VAL A 7 -13.163 -5.242 -2.031 1.00 0.00 C ATOM 0 H VAL A 7 -10.784 -4.068 -1.851 1.00 0.00 H new ATOM 0 HA VAL A 7 -12.528 -2.023 -3.040 1.00 0.00 H new ATOM 0 HB VAL A 7 -14.040 -3.808 -3.347 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.692 -5.362 -4.712 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -12.215 -3.666 -4.965 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -11.211 -4.732 -3.953 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -13.606 -6.101 -2.536 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.175 -5.511 -1.657 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -13.798 -4.945 -1.197 1.00 0.00 H new ATOM 108 N GLY A 8 -12.335 -2.189 -0.026 1.00 0.00 N ATOM 109 CA GLY A 8 -12.877 -1.800 1.265 1.00 0.00 C ATOM 110 C GLY A 8 -11.790 -1.199 2.157 1.00 0.00 C ATOM 111 O GLY A 8 -11.847 -1.321 3.380 1.00 0.00 O ATOM 0 H GLY A 8 -11.317 -2.234 -0.065 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.678 -1.075 1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.316 -2.669 1.756 1.00 0.00 H new ATOM 115 N ILE A 9 -10.825 -0.560 1.511 1.00 0.00 N ATOM 116 CA ILE A 9 -9.727 0.061 2.232 1.00 0.00 C ATOM 117 C ILE A 9 -9.866 1.582 2.152 1.00 0.00 C ATOM 118 O ILE A 9 -9.724 2.168 1.081 1.00 0.00 O ATOM 119 CB ILE A 9 -8.384 -0.461 1.714 1.00 0.00 C ATOM 120 CG1 ILE A 9 -7.347 -0.513 2.838 1.00 0.00 C ATOM 121 CG2 ILE A 9 -7.898 0.365 0.522 1.00 0.00 C ATOM 122 CD1 ILE A 9 -7.039 -1.959 3.234 1.00 0.00 C ATOM 0 H ILE A 9 -10.781 -0.459 0.497 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.763 -0.208 3.288 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.527 -1.482 1.360 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.431 -0.018 2.516 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.717 0.034 3.705 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.942 -0.027 0.173 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.630 0.307 -0.284 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.775 1.405 0.826 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.299 -1.967 4.035 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.952 -2.444 3.579 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.646 -2.497 2.371 1.00 0.00 H new ATOM 134 N LYS A 10 -10.143 2.180 3.303 1.00 0.00 N ATOM 135 CA LYS A 10 -10.304 3.622 3.378 1.00 0.00 C ATOM 136 C LYS A 10 -8.986 4.255 3.829 1.00 0.00 C ATOM 137 O LYS A 10 -8.368 3.794 4.788 1.00 0.00 O ATOM 138 CB LYS A 10 -11.495 3.983 4.267 1.00 0.00 C ATOM 139 CG LYS A 10 -12.819 3.675 3.562 1.00 0.00 C ATOM 140 CD LYS A 10 -13.298 4.879 2.748 1.00 0.00 C ATOM 141 CE LYS A 10 -14.520 4.516 1.901 1.00 0.00 C ATOM 142 NZ LYS A 10 -14.098 3.999 0.580 1.00 0.00 N ATOM 0 H LYS A 10 -10.260 1.691 4.191 1.00 0.00 H new ATOM 0 HA LYS A 10 -10.535 4.031 2.394 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -11.438 3.425 5.202 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -11.454 5.041 4.525 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.694 2.814 2.906 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -13.575 3.406 4.300 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -13.547 5.701 3.419 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.493 5.229 2.101 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -15.119 3.766 2.418 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -15.153 5.394 1.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.938 3.757 0.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.546 4.727 0.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.513 3.149 0.711 1.00 0.00 H new ATOM 155 N LEU A 11 -8.594 5.300 3.117 1.00 0.00 N ATOM 156 CA LEU A 11 -7.361 6.001 3.431 1.00 0.00 C ATOM 157 C LEU A 11 -6.261 4.980 3.727 1.00 0.00 C ATOM 158 O LEU A 11 -5.658 5.005 4.800 1.00 0.00 O ATOM 159 CB LEU A 11 -7.590 7.005 4.563 1.00 0.00 C ATOM 160 CG LEU A 11 -6.815 8.320 4.461 1.00 0.00 C ATOM 161 CD1 LEU A 11 -7.344 9.179 3.309 1.00 0.00 C ATOM 162 CD2 LEU A 11 -6.834 9.074 5.791 1.00 0.00 C ATOM 0 H LEU A 11 -9.109 5.679 2.322 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.028 6.590 2.576 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.654 7.236 4.607 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.329 6.525 5.506 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.774 8.086 4.239 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.777 10.108 3.258 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.236 8.635 2.370 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.397 9.406 3.478 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.276 10.005 5.690 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.864 9.297 6.068 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.375 8.458 6.565 1.00 0.00 H new ATOM 174 N SER A 12 -6.032 4.107 2.758 1.00 0.00 N ATOM 175 CA SER A 12 -5.014 3.080 2.900 1.00 0.00 C ATOM 176 C SER A 12 -4.723 2.440 1.542 1.00 0.00 C ATOM 177 O SER A 12 -4.387 1.259 1.467 1.00 0.00 O ATOM 178 CB SER A 12 -5.447 2.013 3.908 1.00 0.00 C ATOM 179 OG SER A 12 -5.248 2.437 5.254 1.00 0.00 O ATOM 0 H SER A 12 -6.534 4.089 1.870 1.00 0.00 H new ATOM 0 HA SER A 12 -4.104 3.549 3.275 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.500 1.776 3.755 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.884 1.097 3.730 1.00 0.00 H new ATOM 0 HG SER A 12 -5.041 3.395 5.268 1.00 0.00 H new ATOM 185 N GLY A 13 -4.862 3.247 0.501 1.00 0.00 N ATOM 186 CA GLY A 13 -4.618 2.775 -0.851 1.00 0.00 C ATOM 187 C GLY A 13 -3.206 3.141 -1.313 1.00 0.00 C ATOM 188 O GLY A 13 -2.245 2.439 -1.001 1.00 0.00 O ATOM 0 H GLY A 13 -5.141 4.226 0.567 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.749 1.694 -0.892 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.351 3.211 -1.530 1.00 0.00 H new ATOM 192 N ALA A 14 -3.124 4.239 -2.050 1.00 0.00 N ATOM 193 CA ALA A 14 -1.846 4.707 -2.558 1.00 0.00 C ATOM 194 C ALA A 14 -1.518 3.969 -3.857 1.00 0.00 C ATOM 195 O ALA A 14 -1.467 4.577 -4.925 1.00 0.00 O ATOM 196 CB ALA A 14 -0.770 4.511 -1.489 1.00 0.00 C ATOM 0 H ALA A 14 -3.923 4.818 -2.308 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.890 5.772 -2.786 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.189 4.862 -1.870 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.036 5.078 -0.597 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.695 3.453 -1.238 1.00 0.00 H new ATOM 202 N GLN A 15 -1.304 2.668 -3.724 1.00 0.00 N ATOM 203 CA GLN A 15 -0.982 1.841 -4.875 1.00 0.00 C ATOM 204 C GLN A 15 -1.904 0.621 -4.926 1.00 0.00 C ATOM 205 O GLN A 15 -3.104 0.735 -4.678 1.00 0.00 O ATOM 206 CB GLN A 15 0.488 1.416 -4.851 1.00 0.00 C ATOM 207 CG GLN A 15 0.996 1.122 -6.263 1.00 0.00 C ATOM 208 CD GLN A 15 2.210 1.989 -6.601 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.518 2.959 -5.929 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.878 1.588 -7.679 1.00 0.00 N ATOM 0 H GLN A 15 -1.347 2.166 -2.837 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.141 2.431 -5.778 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.091 2.204 -4.400 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.604 0.530 -4.227 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.263 0.068 -6.345 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.201 1.306 -6.985 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.565 0.766 -8.196 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.703 2.102 -7.988 1.00 0.00 H new ATOM 219 N TYR A 16 -1.309 -0.517 -5.250 1.00 0.00 N ATOM 220 CA TYR A 16 -2.063 -1.757 -5.337 1.00 0.00 C ATOM 221 C TYR A 16 -1.317 -2.901 -4.647 1.00 0.00 C ATOM 222 O TYR A 16 -0.514 -3.591 -5.274 1.00 0.00 O ATOM 223 CB TYR A 16 -2.187 -2.072 -6.829 1.00 0.00 C ATOM 224 CG TYR A 16 -0.943 -1.712 -7.646 1.00 0.00 C ATOM 225 CD1 TYR A 16 -0.812 -0.447 -8.181 1.00 0.00 C ATOM 226 CD2 TYR A 16 0.046 -2.652 -7.847 1.00 0.00 C ATOM 227 CE1 TYR A 16 0.358 -0.109 -8.949 1.00 0.00 C ATOM 228 CE2 TYR A 16 1.215 -2.314 -8.616 1.00 0.00 C ATOM 229 CZ TYR A 16 1.314 -1.059 -9.129 1.00 0.00 C ATOM 230 OH TYR A 16 2.418 -0.740 -9.856 1.00 0.00 O ATOM 0 H TYR A 16 -0.314 -0.607 -5.456 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.033 -1.652 -4.850 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.393 -3.135 -6.950 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.044 -1.533 -7.234 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.586 0.289 -8.024 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.057 -3.642 -7.427 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.474 0.878 -9.373 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.996 -3.041 -8.782 1.00 0.00 H new ATOM 0 HH TYR A 16 3.016 -1.515 -9.901 1.00 0.00 H new ATOM 240 N GLN A 17 -1.609 -3.068 -3.365 1.00 0.00 N ATOM 241 CA GLN A 17 -0.976 -4.116 -2.584 1.00 0.00 C ATOM 242 C GLN A 17 0.546 -4.036 -2.721 1.00 0.00 C ATOM 243 O GLN A 17 1.251 -4.999 -2.423 1.00 0.00 O ATOM 244 CB GLN A 17 -1.493 -5.495 -2.997 1.00 0.00 C ATOM 245 CG GLN A 17 -1.379 -6.492 -1.841 1.00 0.00 C ATOM 246 CD GLN A 17 -2.751 -7.056 -1.468 1.00 0.00 C ATOM 247 OE1 GLN A 17 -3.729 -6.907 -2.183 1.00 0.00 O ATOM 248 NE2 GLN A 17 -2.770 -7.712 -0.311 1.00 0.00 N ATOM 0 H GLN A 17 -2.276 -2.495 -2.848 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.234 -3.967 -1.536 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.533 -5.418 -3.314 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.925 -5.859 -3.853 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.711 -7.306 -2.122 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.936 -6.001 -0.975 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.916 -7.800 0.239 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.639 -8.127 0.026 1.00 0.00 H new ATOM 257 N GLN A 18 1.007 -2.879 -3.173 1.00 0.00 N ATOM 258 CA GLN A 18 2.432 -2.661 -3.354 1.00 0.00 C ATOM 259 C GLN A 18 3.114 -2.459 -1.999 1.00 0.00 C ATOM 260 O GLN A 18 4.326 -2.257 -1.935 1.00 0.00 O ATOM 261 CB GLN A 18 2.691 -1.472 -4.281 1.00 0.00 C ATOM 262 CG GLN A 18 3.974 -1.676 -5.089 1.00 0.00 C ATOM 263 CD GLN A 18 4.749 -0.364 -5.229 1.00 0.00 C ATOM 264 OE1 GLN A 18 4.423 0.496 -6.030 1.00 0.00 O ATOM 265 NE2 GLN A 18 5.789 -0.260 -4.407 1.00 0.00 N ATOM 0 H GLN A 18 0.419 -2.083 -3.419 1.00 0.00 H new ATOM 0 HA GLN A 18 2.859 -3.546 -3.825 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.847 -1.344 -4.959 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.769 -0.558 -3.693 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.601 -2.422 -4.601 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.728 -2.064 -6.077 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.006 -1.019 -3.761 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.370 0.578 -4.423 1.00 0.00 H new ATOM 274 N HIS A 19 2.307 -2.523 -0.950 1.00 0.00 N ATOM 275 CA HIS A 19 2.818 -2.350 0.399 1.00 0.00 C ATOM 276 C HIS A 19 3.370 -0.933 0.561 1.00 0.00 C ATOM 277 O HIS A 19 2.717 -0.072 1.149 1.00 0.00 O ATOM 278 CB HIS A 19 3.849 -3.430 0.731 1.00 0.00 C ATOM 279 CG HIS A 19 3.640 -4.085 2.076 1.00 0.00 C ATOM 280 ND1 HIS A 19 4.678 -4.340 2.955 1.00 0.00 N ATOM 281 CD2 HIS A 19 2.504 -4.533 2.683 1.00 0.00 C ATOM 282 CE1 HIS A 19 4.177 -4.916 4.038 1.00 0.00 C ATOM 283 NE2 HIS A 19 2.829 -5.035 3.867 1.00 0.00 N ATOM 0 H HIS A 19 1.303 -2.692 -1.007 1.00 0.00 H new ATOM 0 HA HIS A 19 2.007 -2.470 1.118 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.820 -4.196 -0.044 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.845 -2.988 0.704 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.507 -4.487 2.269 1.00 0.00 H new ATOM 0 HE1 HIS A 19 4.738 -5.235 4.904 1.00 0.00 H new ATOM 0 HE2 HIS A 19 2.178 -5.443 4.539 1.00 0.00 H new ATOM 291 N GLY A 20 4.567 -0.734 0.028 1.00 0.00 N ATOM 292 CA GLY A 20 5.215 0.564 0.107 1.00 0.00 C ATOM 293 C GLY A 20 6.516 0.577 -0.699 1.00 0.00 C ATOM 294 O GLY A 20 6.682 1.396 -1.601 1.00 0.00 O ATOM 0 H GLY A 20 5.105 -1.450 -0.460 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.542 1.334 -0.270 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.426 0.807 1.149 1.00 0.00 H new ATOM 298 N ARG A 21 7.404 -0.339 -0.344 1.00 0.00 N ATOM 299 CA ARG A 21 8.684 -0.444 -1.023 1.00 0.00 C ATOM 300 C ARG A 21 9.720 -1.097 -0.105 1.00 0.00 C ATOM 301 O ARG A 21 10.415 -0.410 0.641 1.00 0.00 O ATOM 302 CB ARG A 21 9.192 0.933 -1.454 1.00 0.00 C ATOM 303 CG ARG A 21 8.899 1.187 -2.935 1.00 0.00 C ATOM 304 CD ARG A 21 10.077 0.754 -3.809 1.00 0.00 C ATOM 305 NE ARG A 21 10.878 1.935 -4.201 1.00 0.00 N ATOM 306 CZ ARG A 21 11.896 1.899 -5.087 1.00 0.00 C ATOM 307 NH1 ARG A 21 12.247 0.738 -5.679 1.00 0.00 N ATOM 308 NH2 ARG A 21 12.544 3.015 -5.364 1.00 0.00 N ATOM 0 H ARG A 21 7.262 -1.016 0.406 1.00 0.00 H new ATOM 0 HA ARG A 21 8.540 -1.061 -1.910 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.718 1.705 -0.848 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.265 1.001 -1.275 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.003 0.642 -3.231 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.695 2.246 -3.093 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.702 0.045 -3.266 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.711 0.241 -4.698 1.00 0.00 H new ATOM 0 HE ARG A 21 10.646 2.832 -3.775 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.742 -0.120 -5.458 1.00 0.00 H new ATOM 0 HH12 ARG A 21 13.017 0.719 -6.347 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.273 3.888 -4.911 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.315 3.005 -6.031 1.00 0.00 H new ATOM 321 N ALA A 22 9.789 -2.418 -0.190 1.00 0.00 N ATOM 322 CA ALA A 22 10.728 -3.172 0.623 1.00 0.00 C ATOM 323 C ALA A 22 10.769 -4.621 0.133 1.00 0.00 C ATOM 324 O ALA A 22 11.808 -5.097 -0.321 1.00 0.00 O ATOM 325 CB ALA A 22 10.327 -3.066 2.095 1.00 0.00 C ATOM 0 H ALA A 22 9.210 -2.985 -0.809 1.00 0.00 H new ATOM 0 HA ALA A 22 11.734 -2.763 0.529 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.031 -3.631 2.706 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.340 -2.020 2.401 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.324 -3.471 2.229 1.00 0.00 H new ATOM 331 N LEU A 23 9.626 -5.283 0.243 1.00 0.00 N ATOM 332 CA LEU A 23 9.520 -6.668 -0.183 1.00 0.00 C ATOM 333 C LEU A 23 9.118 -6.714 -1.658 1.00 0.00 C ATOM 334 O LEU A 23 8.822 -5.682 -2.258 1.00 0.00 O ATOM 335 CB LEU A 23 8.573 -7.440 0.737 1.00 0.00 C ATOM 336 CG LEU A 23 8.932 -7.437 2.224 1.00 0.00 C ATOM 337 CD1 LEU A 23 7.678 -7.567 3.092 1.00 0.00 C ATOM 338 CD2 LEU A 23 9.962 -8.524 2.540 1.00 0.00 C ATOM 0 H LEU A 23 8.766 -4.886 0.621 1.00 0.00 H new ATOM 0 HA LEU A 23 10.485 -7.167 -0.100 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.571 -7.026 0.625 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.530 -8.474 0.396 1.00 0.00 H new ATOM 0 HG LEU A 23 9.391 -6.477 2.463 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.962 -7.562 4.144 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.009 -6.730 2.893 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.169 -8.502 2.858 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.201 -8.501 3.603 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.552 -9.500 2.281 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.868 -8.346 1.961 1.00 0.00 H new HETATM 350 N NH2 A 224 9.121 -7.922 -2.202 1.00 0.00 N TER 353 NH2 A 224