USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 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 12 SER OG : rot 14:sc= 1.97 USER MOD Set 1.2: A 16 TYR OH : rot -116:sc= -0.464 USER MOD Single : A 1 PHE N :NH3+ 144:sc= 0 (180deg=-0.186) USER MOD Single : A 2 ASN :FLIP amide:sc= -3.9! C(o=-4.7!,f=-3.9!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.0914 X(o=-0.091,f=-0.57) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN : amide:sc= -0.18 K(o=-0.18,f=-2.8!) USER MOD Single : A 19 HIS : no HD1:sc= -0.218 X(o=-0.22,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.231 -11.566 -13.682 1.00 0.00 N ATOM 2 CA PHE A 1 -2.450 -12.629 -12.717 1.00 0.00 C ATOM 3 C PHE A 1 -1.198 -12.868 -11.870 1.00 0.00 C ATOM 4 O PHE A 1 -0.354 -13.690 -12.220 1.00 0.00 O ATOM 5 CB PHE A 1 -2.762 -13.899 -13.511 1.00 0.00 C ATOM 6 CG PHE A 1 -4.257 -14.183 -13.669 1.00 0.00 C ATOM 7 CD1 PHE A 1 -5.069 -13.253 -14.239 1.00 0.00 C ATOM 8 CD2 PHE A 1 -4.774 -15.365 -13.239 1.00 0.00 C ATOM 9 CE1 PHE A 1 -6.458 -13.517 -14.384 1.00 0.00 C ATOM 10 CE2 PHE A 1 -6.162 -15.629 -13.385 1.00 0.00 C ATOM 11 CZ PHE A 1 -6.974 -14.699 -13.955 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.734 -11.789 -14.565 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.589 -10.669 -13.297 1.00 0.00 H new ATOM 0 H3 PHE A 1 -1.213 -11.478 -13.876 1.00 0.00 H new ATOM 0 HA PHE A 1 -3.265 -12.358 -12.046 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -2.312 -13.816 -14.500 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -2.291 -14.749 -13.017 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -4.659 -12.314 -14.581 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.129 -16.103 -12.786 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -7.104 -12.778 -14.835 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -6.572 -16.568 -13.043 1.00 0.00 H new ATOM 0 HZ PHE A 1 -8.029 -14.900 -14.067 1.00 0.00 H new ATOM 21 N ASN A 2 -1.118 -12.133 -10.770 1.00 0.00 N ATOM 22 CA ASN A 2 0.017 -12.254 -9.870 1.00 0.00 C ATOM 23 C ASN A 2 -0.357 -11.674 -8.504 1.00 0.00 C ATOM 24 O ASN A 2 -0.689 -10.494 -8.396 1.00 0.00 O ATOM 25 CB ASN A 2 1.224 -11.476 -10.399 1.00 0.00 C ATOM 26 CG ASN A 2 2.351 -12.427 -10.810 1.00 0.00 C ATOM 27 OD1 ASN A 2 3.065 -12.002 -11.848 1.00 0.00 O flip ATOM 28 ND2 ASN A 2 2.558 -13.477 -10.224 1.00 0.00 N flip ATOM 0 H ASN A 2 -1.820 -11.452 -10.482 1.00 0.00 H new ATOM 0 HA ASN A 2 0.274 -13.310 -9.791 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.924 -10.870 -11.254 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.584 -10.790 -9.632 1.00 0.00 H new ATOM 0 HD21 ASN A 2 1.971 -13.744 -9.433 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.318 -14.088 -10.525 1.00 0.00 H new ATOM 35 N ALA A 3 -0.291 -12.530 -7.496 1.00 0.00 N ATOM 36 CA ALA A 3 -0.617 -12.118 -6.142 1.00 0.00 C ATOM 37 C ALA A 3 0.568 -11.360 -5.543 1.00 0.00 C ATOM 38 O ALA A 3 0.420 -10.226 -5.091 1.00 0.00 O ATOM 39 CB ALA A 3 -1.003 -13.346 -5.313 1.00 0.00 C ATOM 0 H ALA A 3 -0.016 -13.508 -7.590 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.473 -11.443 -6.143 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.248 -13.037 -4.297 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.869 -13.831 -5.763 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.167 -14.045 -5.288 1.00 0.00 H new ATOM 45 N PRO A 4 1.750 -12.034 -5.561 1.00 0.00 N ATOM 46 CA PRO A 4 2.960 -11.435 -5.026 1.00 0.00 C ATOM 47 C PRO A 4 3.513 -10.371 -5.977 1.00 0.00 C ATOM 48 O PRO A 4 4.370 -9.575 -5.595 1.00 0.00 O ATOM 49 CB PRO A 4 3.916 -12.599 -4.818 1.00 0.00 C ATOM 50 CG PRO A 4 3.380 -13.735 -5.672 1.00 0.00 C ATOM 51 CD PRO A 4 1.963 -13.377 -6.090 1.00 0.00 C ATOM 0 HA PRO A 4 2.788 -10.905 -4.089 1.00 0.00 H new ATOM 0 HB2 PRO A 4 4.929 -12.330 -5.116 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.959 -12.887 -3.767 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.010 -13.883 -6.549 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.388 -14.670 -5.112 1.00 0.00 H new ATOM 0 HD2 PRO A 4 1.853 -13.398 -7.174 1.00 0.00 H new ATOM 0 HD3 PRO A 4 1.239 -14.083 -5.682 1.00 0.00 H new ATOM 59 N PHE A 5 2.999 -10.391 -7.198 1.00 0.00 N ATOM 60 CA PHE A 5 3.431 -9.438 -8.207 1.00 0.00 C ATOM 61 C PHE A 5 2.273 -8.537 -8.640 1.00 0.00 C ATOM 62 O PHE A 5 1.110 -8.930 -8.558 1.00 0.00 O ATOM 63 CB PHE A 5 3.909 -10.248 -9.413 1.00 0.00 C ATOM 64 CG PHE A 5 5.382 -10.031 -9.764 1.00 0.00 C ATOM 65 CD1 PHE A 5 6.347 -10.742 -9.123 1.00 0.00 C ATOM 66 CD2 PHE A 5 5.727 -9.125 -10.719 1.00 0.00 C ATOM 67 CE1 PHE A 5 7.714 -10.540 -9.449 1.00 0.00 C ATOM 68 CE2 PHE A 5 7.094 -8.923 -11.046 1.00 0.00 C ATOM 69 CZ PHE A 5 8.058 -9.635 -10.403 1.00 0.00 C ATOM 0 H PHE A 5 2.288 -11.052 -7.512 1.00 0.00 H new ATOM 0 HA PHE A 5 4.221 -8.803 -7.805 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.746 -11.307 -9.214 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.298 -9.988 -10.277 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.074 -11.461 -8.365 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.961 -8.559 -11.228 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.480 -11.105 -8.939 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.368 -8.205 -11.805 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.098 -9.481 -10.651 1.00 0.00 H new ATOM 79 N ASP A 6 2.631 -7.344 -9.092 1.00 0.00 N ATOM 80 CA ASP A 6 1.636 -6.383 -9.538 1.00 0.00 C ATOM 81 C ASP A 6 1.783 -6.167 -11.046 1.00 0.00 C ATOM 82 O ASP A 6 0.879 -5.639 -11.692 1.00 0.00 O ATOM 83 CB ASP A 6 1.826 -5.031 -8.847 1.00 0.00 C ATOM 84 CG ASP A 6 1.091 -3.861 -9.503 1.00 0.00 C ATOM 85 OD1 ASP A 6 -0.022 -3.496 -9.094 1.00 0.00 O ATOM 86 OD2 ASP A 6 1.715 -3.307 -10.486 1.00 0.00 O ATOM 0 H ASP A 6 3.596 -7.021 -9.159 1.00 0.00 H new ATOM 0 HA ASP A 6 0.651 -6.779 -9.291 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.490 -5.118 -7.814 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.891 -4.801 -8.818 1.00 0.00 H new ATOM 92 N VAL A 7 2.927 -6.588 -11.564 1.00 0.00 N ATOM 93 CA VAL A 7 3.203 -6.447 -12.983 1.00 0.00 C ATOM 94 C VAL A 7 2.688 -5.090 -13.467 1.00 0.00 C ATOM 95 O VAL A 7 1.761 -5.026 -14.273 1.00 0.00 O ATOM 96 CB VAL A 7 2.601 -7.624 -13.752 1.00 0.00 C ATOM 97 CG1 VAL A 7 3.381 -7.895 -15.041 1.00 0.00 C ATOM 98 CG2 VAL A 7 2.537 -8.877 -12.876 1.00 0.00 C ATOM 0 H VAL A 7 3.674 -7.027 -11.026 1.00 0.00 H new ATOM 0 HA VAL A 7 4.277 -6.471 -13.167 1.00 0.00 H new ATOM 0 HB VAL A 7 1.581 -7.356 -14.028 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.932 -8.737 -15.568 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.351 -7.011 -15.677 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.417 -8.131 -14.797 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.105 -9.699 -13.447 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.543 -9.148 -12.554 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.918 -8.678 -12.001 1.00 0.00 H new ATOM 108 N GLY A 8 3.310 -4.040 -12.954 1.00 0.00 N ATOM 109 CA GLY A 8 2.926 -2.687 -13.323 1.00 0.00 C ATOM 110 C GLY A 8 3.183 -1.711 -12.174 1.00 0.00 C ATOM 111 O GLY A 8 2.334 -0.878 -11.861 1.00 0.00 O ATOM 0 H GLY A 8 4.078 -4.098 -12.285 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.487 -2.373 -14.203 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.870 -2.666 -13.593 1.00 0.00 H new ATOM 115 N ILE A 9 4.358 -1.846 -11.575 1.00 0.00 N ATOM 116 CA ILE A 9 4.737 -0.986 -10.468 1.00 0.00 C ATOM 117 C ILE A 9 5.630 0.143 -10.986 1.00 0.00 C ATOM 118 O ILE A 9 6.750 -0.102 -11.433 1.00 0.00 O ATOM 119 CB ILE A 9 5.374 -1.808 -9.346 1.00 0.00 C ATOM 120 CG1 ILE A 9 4.406 -2.874 -8.829 1.00 0.00 C ATOM 121 CG2 ILE A 9 5.881 -0.901 -8.222 1.00 0.00 C ATOM 122 CD1 ILE A 9 5.165 -4.089 -8.291 1.00 0.00 C ATOM 0 H ILE A 9 5.060 -2.539 -11.836 1.00 0.00 H new ATOM 0 HA ILE A 9 3.855 -0.519 -10.030 1.00 0.00 H new ATOM 0 HB ILE A 9 6.239 -2.330 -9.754 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.782 -2.452 -8.041 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.738 -3.184 -9.633 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.329 -1.510 -7.437 1.00 0.00 H new ATOM 0 HG22 ILE A 9 6.628 -0.213 -8.618 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.047 -0.333 -7.809 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.454 -4.832 -7.930 1.00 0.00 H new ATOM 0 HD12 ILE A 9 5.769 -4.523 -9.088 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.814 -3.779 -7.472 1.00 0.00 H new ATOM 134 N LYS A 10 5.101 1.354 -10.910 1.00 0.00 N ATOM 135 CA LYS A 10 5.836 2.523 -11.367 1.00 0.00 C ATOM 136 C LYS A 10 5.174 3.786 -10.812 1.00 0.00 C ATOM 137 O LYS A 10 4.434 4.465 -11.520 1.00 0.00 O ATOM 138 CB LYS A 10 5.962 2.514 -12.891 1.00 0.00 C ATOM 139 CG LYS A 10 7.411 2.275 -13.321 1.00 0.00 C ATOM 140 CD LYS A 10 7.531 2.226 -14.845 1.00 0.00 C ATOM 141 CE LYS A 10 8.530 1.153 -15.281 1.00 0.00 C ATOM 142 NZ LYS A 10 8.900 1.337 -16.703 1.00 0.00 N ATOM 0 H LYS A 10 4.172 1.553 -10.539 1.00 0.00 H new ATOM 0 HA LYS A 10 6.857 2.504 -10.986 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.322 1.736 -13.308 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.612 3.464 -13.294 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.046 3.069 -12.928 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.771 1.339 -12.894 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.555 2.019 -15.284 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.850 3.199 -15.220 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.422 1.204 -14.657 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.096 0.164 -15.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.579 0.601 -16.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.048 1.266 -17.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.333 2.274 -16.831 1.00 0.00 H new ATOM 155 N LEU A 11 5.466 4.062 -9.549 1.00 0.00 N ATOM 156 CA LEU A 11 4.909 5.230 -8.890 1.00 0.00 C ATOM 157 C LEU A 11 3.489 4.915 -8.417 1.00 0.00 C ATOM 158 O LEU A 11 2.516 5.282 -9.075 1.00 0.00 O ATOM 159 CB LEU A 11 4.995 6.453 -9.806 1.00 0.00 C ATOM 160 CG LEU A 11 5.583 7.720 -9.181 1.00 0.00 C ATOM 161 CD1 LEU A 11 7.068 7.860 -9.519 1.00 0.00 C ATOM 162 CD2 LEU A 11 4.782 8.957 -9.592 1.00 0.00 C ATOM 0 H LEU A 11 6.082 3.496 -8.965 1.00 0.00 H new ATOM 0 HA LEU A 11 5.492 5.482 -8.004 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.596 6.189 -10.676 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.993 6.682 -10.168 1.00 0.00 H new ATOM 0 HG LEU A 11 5.507 7.633 -8.097 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.461 8.769 -9.063 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.612 6.997 -9.135 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.191 7.915 -10.601 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.221 9.843 -9.134 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.803 9.060 -10.677 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.750 8.850 -9.258 1.00 0.00 H new ATOM 174 N SER A 12 3.414 4.239 -7.280 1.00 0.00 N ATOM 175 CA SER A 12 2.128 3.871 -6.711 1.00 0.00 C ATOM 176 C SER A 12 2.161 4.044 -5.192 1.00 0.00 C ATOM 177 O SER A 12 2.732 3.219 -4.481 1.00 0.00 O ATOM 178 CB SER A 12 1.758 2.432 -7.074 1.00 0.00 C ATOM 179 OG SER A 12 2.455 1.483 -6.272 1.00 0.00 O ATOM 0 H SER A 12 4.223 3.936 -6.737 1.00 0.00 H new ATOM 0 HA SER A 12 1.367 4.530 -7.129 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.684 2.292 -6.951 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.984 2.254 -8.125 1.00 0.00 H new ATOM 0 HG SER A 12 2.858 1.938 -5.503 1.00 0.00 H new ATOM 185 N GLY A 13 1.538 5.122 -4.738 1.00 0.00 N ATOM 186 CA GLY A 13 1.488 5.414 -3.315 1.00 0.00 C ATOM 187 C GLY A 13 0.281 4.739 -2.660 1.00 0.00 C ATOM 188 O GLY A 13 -0.718 5.394 -2.365 1.00 0.00 O ATOM 0 H GLY A 13 1.064 5.804 -5.330 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.405 5.070 -2.837 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.434 6.492 -3.163 1.00 0.00 H new ATOM 192 N ALA A 14 0.414 3.438 -2.449 1.00 0.00 N ATOM 193 CA ALA A 14 -0.653 2.667 -1.834 1.00 0.00 C ATOM 194 C ALA A 14 -1.874 2.667 -2.756 1.00 0.00 C ATOM 195 O ALA A 14 -2.517 3.698 -2.941 1.00 0.00 O ATOM 196 CB ALA A 14 -0.967 3.243 -0.451 1.00 0.00 C ATOM 0 H ALA A 14 1.244 2.898 -2.693 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.346 1.631 -1.694 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.767 2.665 0.011 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.076 3.193 0.175 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.282 4.282 -0.552 1.00 0.00 H new ATOM 202 N GLN A 15 -2.156 1.497 -3.310 1.00 0.00 N ATOM 203 CA GLN A 15 -3.288 1.348 -4.209 1.00 0.00 C ATOM 204 C GLN A 15 -3.634 -0.132 -4.388 1.00 0.00 C ATOM 205 O GLN A 15 -4.805 -0.507 -4.362 1.00 0.00 O ATOM 206 CB GLN A 15 -3.009 2.013 -5.557 1.00 0.00 C ATOM 207 CG GLN A 15 -4.293 2.151 -6.378 1.00 0.00 C ATOM 208 CD GLN A 15 -4.531 3.607 -6.784 1.00 0.00 C ATOM 209 OE1 GLN A 15 -4.274 4.536 -6.037 1.00 0.00 O ATOM 210 NE2 GLN A 15 -5.036 3.752 -8.006 1.00 0.00 N ATOM 0 H GLN A 15 -1.620 0.643 -3.154 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.147 1.850 -3.765 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.568 2.997 -5.397 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.280 1.424 -6.113 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.228 1.527 -7.270 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.141 1.789 -5.797 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.228 2.930 -8.579 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.231 4.685 -8.370 1.00 0.00 H new ATOM 219 N TYR A 16 -2.593 -0.932 -4.565 1.00 0.00 N ATOM 220 CA TYR A 16 -2.771 -2.362 -4.748 1.00 0.00 C ATOM 221 C TYR A 16 -1.776 -3.152 -3.898 1.00 0.00 C ATOM 222 O TYR A 16 -2.140 -4.143 -3.266 1.00 0.00 O ATOM 223 CB TYR A 16 -2.491 -2.636 -6.227 1.00 0.00 C ATOM 224 CG TYR A 16 -1.142 -2.103 -6.714 1.00 0.00 C ATOM 225 CD1 TYR A 16 -0.012 -2.890 -6.616 1.00 0.00 C ATOM 226 CD2 TYR A 16 -1.054 -0.834 -7.250 1.00 0.00 C ATOM 227 CE1 TYR A 16 1.257 -2.388 -7.075 1.00 0.00 C ATOM 228 CE2 TYR A 16 0.216 -0.332 -7.708 1.00 0.00 C ATOM 229 CZ TYR A 16 1.308 -1.134 -7.597 1.00 0.00 C ATOM 230 OH TYR A 16 2.508 -0.660 -8.030 1.00 0.00 O ATOM 0 H TYR A 16 -1.623 -0.617 -4.586 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.775 -2.665 -4.449 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.529 -3.711 -6.400 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.284 -2.188 -6.825 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.080 -3.882 -6.195 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.937 -0.217 -7.326 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.148 -2.994 -7.006 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.299 0.659 -8.130 1.00 0.00 H new ATOM 0 HH TYR A 16 2.767 0.116 -7.490 1.00 0.00 H new ATOM 240 N GLN A 17 -0.536 -2.685 -3.909 1.00 0.00 N ATOM 241 CA GLN A 17 0.516 -3.335 -3.146 1.00 0.00 C ATOM 242 C GLN A 17 1.458 -2.291 -2.543 1.00 0.00 C ATOM 243 O GLN A 17 2.553 -2.625 -2.091 1.00 0.00 O ATOM 244 CB GLN A 17 1.287 -4.333 -4.013 1.00 0.00 C ATOM 245 CG GLN A 17 0.473 -5.609 -4.237 1.00 0.00 C ATOM 246 CD GLN A 17 1.270 -6.848 -3.825 1.00 0.00 C ATOM 247 OE1 GLN A 17 1.740 -7.618 -4.646 1.00 0.00 O ATOM 248 NE2 GLN A 17 1.399 -6.995 -2.510 1.00 0.00 N ATOM 0 H GLN A 17 -0.236 -1.864 -4.435 1.00 0.00 H new ATOM 0 HA GLN A 17 0.054 -3.893 -2.331 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.526 -3.877 -4.974 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.234 -4.581 -3.533 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.452 -5.560 -3.663 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.192 -5.686 -5.287 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.980 -6.313 -1.877 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.917 -7.789 -2.134 1.00 0.00 H new ATOM 257 N GLN A 18 0.998 -1.049 -2.554 1.00 0.00 N ATOM 258 CA GLN A 18 1.786 0.045 -2.014 1.00 0.00 C ATOM 259 C GLN A 18 3.264 -0.142 -2.362 1.00 0.00 C ATOM 260 O GLN A 18 4.106 -0.249 -1.471 1.00 0.00 O ATOM 261 CB GLN A 18 1.590 0.168 -0.502 1.00 0.00 C ATOM 262 CG GLN A 18 2.229 1.452 0.032 1.00 0.00 C ATOM 263 CD GLN A 18 3.161 1.151 1.209 1.00 0.00 C ATOM 264 OE1 GLN A 18 4.376 1.169 1.092 1.00 0.00 O ATOM 265 NE2 GLN A 18 2.527 0.875 2.344 1.00 0.00 N ATOM 0 H GLN A 18 0.089 -0.776 -2.928 1.00 0.00 H new ATOM 0 HA GLN A 18 1.441 0.974 -2.469 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.525 0.163 -0.268 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.030 -0.696 -0.003 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.789 1.942 -0.764 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.450 2.146 0.348 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.507 0.877 2.372 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.060 0.661 3.187 1.00 0.00 H new ATOM 274 N HIS A 19 3.534 -0.176 -3.659 1.00 0.00 N ATOM 275 CA HIS A 19 4.896 -0.349 -4.135 1.00 0.00 C ATOM 276 C HIS A 19 5.419 -1.721 -3.707 1.00 0.00 C ATOM 277 O HIS A 19 5.467 -2.650 -4.513 1.00 0.00 O ATOM 278 CB HIS A 19 5.787 0.800 -3.658 1.00 0.00 C ATOM 279 CG HIS A 19 6.654 1.395 -4.743 1.00 0.00 C ATOM 280 ND1 HIS A 19 7.979 1.738 -4.540 1.00 0.00 N ATOM 281 CD2 HIS A 19 6.371 1.703 -6.042 1.00 0.00 C ATOM 282 CE1 HIS A 19 8.462 2.231 -5.673 1.00 0.00 C ATOM 283 NE2 HIS A 19 7.463 2.209 -6.601 1.00 0.00 N ATOM 0 H HIS A 19 2.833 -0.087 -4.395 1.00 0.00 H new ATOM 0 HA HIS A 19 4.911 -0.317 -5.224 1.00 0.00 H new ATOM 0 HB2 HIS A 19 5.157 1.585 -3.239 1.00 0.00 H new ATOM 0 HB3 HIS A 19 6.427 0.440 -2.852 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.419 1.559 -6.532 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.469 2.587 -5.832 1.00 0.00 H new ATOM 0 HE2 HIS A 19 7.542 2.529 -7.566 1.00 0.00 H new ATOM 291 N GLY A 20 5.798 -1.806 -2.441 1.00 0.00 N ATOM 292 CA GLY A 20 6.316 -3.050 -1.897 1.00 0.00 C ATOM 293 C GLY A 20 6.988 -2.819 -0.541 1.00 0.00 C ATOM 294 O GLY A 20 8.198 -2.986 -0.408 1.00 0.00 O ATOM 0 H GLY A 20 5.757 -1.034 -1.776 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.504 -3.769 -1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.034 -3.484 -2.593 1.00 0.00 H new ATOM 298 N ARG A 21 6.172 -2.436 0.429 1.00 0.00 N ATOM 299 CA ARG A 21 6.670 -2.180 1.769 1.00 0.00 C ATOM 300 C ARG A 21 7.812 -3.142 2.104 1.00 0.00 C ATOM 301 O ARG A 21 7.598 -4.348 2.220 1.00 0.00 O ATOM 302 CB ARG A 21 5.560 -2.336 2.811 1.00 0.00 C ATOM 303 CG ARG A 21 5.286 -1.009 3.522 1.00 0.00 C ATOM 304 CD ARG A 21 6.201 -0.839 4.737 1.00 0.00 C ATOM 305 NE ARG A 21 6.480 0.597 4.963 1.00 0.00 N ATOM 306 CZ ARG A 21 7.481 1.277 4.366 1.00 0.00 C ATOM 307 NH1 ARG A 21 8.309 0.656 3.499 1.00 0.00 N ATOM 308 NH2 ARG A 21 7.639 2.558 4.642 1.00 0.00 N ATOM 0 H ARG A 21 5.168 -2.297 0.313 1.00 0.00 H new ATOM 0 HA ARG A 21 7.035 -1.153 1.795 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.649 -2.689 2.327 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.846 -3.092 3.542 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.439 -0.182 2.828 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.244 -0.970 3.839 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.730 -1.270 5.621 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.135 -1.379 4.578 1.00 0.00 H new ATOM 0 HE ARG A 21 5.878 1.105 5.611 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.180 -0.334 3.291 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.063 1.177 3.052 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.009 3.020 5.298 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.391 3.086 4.199 1.00 0.00 H new ATOM 321 N ALA A 22 8.999 -2.574 2.250 1.00 0.00 N ATOM 322 CA ALA A 22 10.175 -3.367 2.568 1.00 0.00 C ATOM 323 C ALA A 22 10.224 -4.590 1.651 1.00 0.00 C ATOM 324 O ALA A 22 9.625 -5.621 1.952 1.00 0.00 O ATOM 325 CB ALA A 22 10.147 -3.749 4.049 1.00 0.00 C ATOM 0 H ALA A 22 9.173 -1.573 2.154 1.00 0.00 H new ATOM 0 HA ALA A 22 11.084 -2.791 2.397 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.029 -4.344 4.288 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.143 -2.845 4.658 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.249 -4.331 4.258 1.00 0.00 H new ATOM 331 N LEU A 23 10.943 -4.435 0.549 1.00 0.00 N ATOM 332 CA LEU A 23 11.078 -5.513 -0.415 1.00 0.00 C ATOM 333 C LEU A 23 11.406 -6.812 0.324 1.00 0.00 C ATOM 334 O LEU A 23 10.630 -7.766 0.287 1.00 0.00 O ATOM 335 CB LEU A 23 12.099 -5.145 -1.493 1.00 0.00 C ATOM 336 CG LEU A 23 11.689 -4.021 -2.448 1.00 0.00 C ATOM 337 CD1 LEU A 23 12.908 -3.442 -3.168 1.00 0.00 C ATOM 338 CD2 LEU A 23 10.616 -4.497 -3.428 1.00 0.00 C ATOM 0 H LEU A 23 11.438 -3.578 0.302 1.00 0.00 H new ATOM 0 HA LEU A 23 10.137 -5.673 -0.942 1.00 0.00 H new ATOM 0 HB2 LEU A 23 13.029 -4.857 -1.002 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.313 -6.036 -2.083 1.00 0.00 H new ATOM 0 HG LEU A 23 11.251 -3.215 -1.859 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.589 -2.645 -3.840 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.607 -3.040 -2.434 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.398 -4.228 -3.743 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.343 -3.679 -4.095 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.003 -5.330 -4.015 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.736 -4.822 -2.874 1.00 0.00 H new HETATM 350 N NH2 A 224 12.559 -6.810 0.976 1.00 0.00 N TER 353 NH2 A 224