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 16 TYR OH : rot 50:sc= 0.0455 USER MOD Set 1.2: A 17 GLN : amide:sc= -1.95 K(o=-1.9,f=-2.6!) USER MOD Single : A 1 PHE N :NH3+ -148:sc= 1.26 (180deg=0.311) USER MOD Single : A 2 ASN : amide:sc= -0.0491 K(o=-0.049,f=-1.7) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0762 USER MOD Single : A 15 GLN : amide:sc=-0.00723 X(o=-0.0072,f=0) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.0394 X(o=-0.039,f=-0.0053) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 6.091 13.163 -14.374 1.00 0.00 N ATOM 2 CA PHE A 1 6.725 12.559 -13.216 1.00 0.00 C ATOM 3 C PHE A 1 5.694 12.236 -12.132 1.00 0.00 C ATOM 4 O PHE A 1 4.532 12.625 -12.239 1.00 0.00 O ATOM 5 CB PHE A 1 7.721 13.581 -12.667 1.00 0.00 C ATOM 6 CG PHE A 1 7.080 14.897 -12.221 1.00 0.00 C ATOM 7 CD1 PHE A 1 6.829 15.875 -13.133 1.00 0.00 C ATOM 8 CD2 PHE A 1 6.760 15.090 -10.914 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.234 17.096 -12.720 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.164 16.311 -10.501 1.00 0.00 C ATOM 11 CZ PHE A 1 5.914 17.288 -11.412 1.00 0.00 C ATOM 0 H1 PHE A 1 6.608 12.891 -15.234 1.00 0.00 H new ATOM 0 H2 PHE A 1 5.107 12.833 -14.443 1.00 0.00 H new ATOM 0 H3 PHE A 1 6.103 14.198 -14.276 1.00 0.00 H new ATOM 0 HA PHE A 1 7.214 11.628 -13.503 1.00 0.00 H new ATOM 0 HB2 PHE A 1 8.249 13.141 -11.821 1.00 0.00 H new ATOM 0 HB3 PHE A 1 8.467 13.793 -13.433 1.00 0.00 H new ATOM 0 HD1 PHE A 1 7.083 15.722 -14.172 1.00 0.00 H new ATOM 0 HD2 PHE A 1 6.959 14.314 -10.189 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.035 17.872 -13.444 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.909 16.463 -9.463 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.461 18.217 -11.097 1.00 0.00 H new ATOM 21 N ASN A 2 6.157 11.526 -11.113 1.00 0.00 N ATOM 22 CA ASN A 2 5.290 11.146 -10.011 1.00 0.00 C ATOM 23 C ASN A 2 4.485 9.905 -10.405 1.00 0.00 C ATOM 24 O ASN A 2 4.489 8.905 -9.688 1.00 0.00 O ATOM 25 CB ASN A 2 4.300 12.264 -9.678 1.00 0.00 C ATOM 26 CG ASN A 2 3.856 12.187 -8.216 1.00 0.00 C ATOM 27 OD1 ASN A 2 3.825 11.131 -7.604 1.00 0.00 O ATOM 28 ND2 ASN A 2 3.515 13.360 -7.692 1.00 0.00 N ATOM 0 H ASN A 2 7.121 11.204 -11.028 1.00 0.00 H new ATOM 0 HA ASN A 2 5.917 10.948 -9.142 1.00 0.00 H new ATOM 0 HB2 ASN A 2 4.762 13.232 -9.871 1.00 0.00 H new ATOM 0 HB3 ASN A 2 3.430 12.190 -10.330 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.204 13.414 -6.722 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.564 14.206 -8.260 1.00 0.00 H new ATOM 35 N ALA A 3 3.815 10.010 -11.542 1.00 0.00 N ATOM 36 CA ALA A 3 3.008 8.908 -12.040 1.00 0.00 C ATOM 37 C ALA A 3 1.929 8.567 -11.010 1.00 0.00 C ATOM 38 O ALA A 3 2.067 8.889 -9.831 1.00 0.00 O ATOM 39 CB ALA A 3 3.911 7.715 -12.355 1.00 0.00 C ATOM 0 H ALA A 3 3.814 10.841 -12.134 1.00 0.00 H new ATOM 0 HA ALA A 3 2.505 9.188 -12.965 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.306 6.889 -12.728 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.641 8.001 -13.112 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.431 7.403 -11.449 1.00 0.00 H new ATOM 45 N PRO A 4 0.851 7.902 -11.506 1.00 0.00 N ATOM 46 CA PRO A 4 -0.251 7.514 -10.643 1.00 0.00 C ATOM 47 C PRO A 4 0.132 6.314 -9.773 1.00 0.00 C ATOM 48 O PRO A 4 -0.370 5.210 -9.976 1.00 0.00 O ATOM 49 CB PRO A 4 -1.405 7.218 -11.587 1.00 0.00 C ATOM 50 CG PRO A 4 -0.779 7.002 -12.955 1.00 0.00 C ATOM 51 CD PRO A 4 0.654 7.505 -12.897 1.00 0.00 C ATOM 0 HA PRO A 4 -0.525 8.295 -9.933 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -1.956 6.334 -11.265 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.114 8.045 -11.608 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.802 5.946 -13.223 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.341 7.537 -13.721 1.00 0.00 H new ATOM 0 HD2 PRO A 4 1.359 6.727 -13.191 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.806 8.345 -13.574 1.00 0.00 H new ATOM 59 N PHE A 5 1.016 6.573 -8.820 1.00 0.00 N ATOM 60 CA PHE A 5 1.471 5.529 -7.918 1.00 0.00 C ATOM 61 C PHE A 5 0.730 5.599 -6.581 1.00 0.00 C ATOM 62 O PHE A 5 1.354 5.696 -5.526 1.00 0.00 O ATOM 63 CB PHE A 5 2.962 5.768 -7.673 1.00 0.00 C ATOM 64 CG PHE A 5 3.875 5.124 -8.719 1.00 0.00 C ATOM 65 CD1 PHE A 5 4.065 5.730 -9.922 1.00 0.00 C ATOM 66 CD2 PHE A 5 4.497 3.946 -8.446 1.00 0.00 C ATOM 67 CE1 PHE A 5 4.911 5.133 -10.892 1.00 0.00 C ATOM 68 CE2 PHE A 5 5.344 3.349 -9.417 1.00 0.00 C ATOM 69 CZ PHE A 5 5.534 3.954 -10.619 1.00 0.00 C ATOM 0 H PHE A 5 1.429 7.491 -8.653 1.00 0.00 H new ATOM 0 HA PHE A 5 1.282 4.549 -8.357 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.149 6.842 -7.654 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.225 5.381 -6.688 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.572 6.666 -10.139 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.347 3.465 -7.491 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.061 5.614 -11.847 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.838 2.413 -9.200 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.179 3.500 -11.357 1.00 0.00 H new ATOM 79 N ASP A 6 -0.591 5.545 -6.670 1.00 0.00 N ATOM 80 CA ASP A 6 -1.424 5.600 -5.481 1.00 0.00 C ATOM 81 C ASP A 6 -0.943 6.739 -4.579 1.00 0.00 C ATOM 82 O ASP A 6 -0.449 6.497 -3.478 1.00 0.00 O ATOM 83 CB ASP A 6 -1.335 4.297 -4.685 1.00 0.00 C ATOM 84 CG ASP A 6 -2.573 3.962 -3.851 1.00 0.00 C ATOM 85 OD1 ASP A 6 -3.453 3.207 -4.290 1.00 0.00 O ATOM 86 OD2 ASP A 6 -2.615 4.519 -2.689 1.00 0.00 O ATOM 0 H ASP A 6 -1.105 5.464 -7.547 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.455 5.759 -5.798 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.150 3.477 -5.379 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.472 4.353 -4.021 1.00 0.00 H new ATOM 92 N VAL A 7 -1.103 7.955 -5.079 1.00 0.00 N ATOM 93 CA VAL A 7 -0.692 9.132 -4.333 1.00 0.00 C ATOM 94 C VAL A 7 -1.931 9.837 -3.778 1.00 0.00 C ATOM 95 O VAL A 7 -1.897 11.037 -3.509 1.00 0.00 O ATOM 96 CB VAL A 7 0.168 10.038 -5.216 1.00 0.00 C ATOM 97 CG1 VAL A 7 1.462 9.334 -5.629 1.00 0.00 C ATOM 98 CG2 VAL A 7 -0.615 10.509 -6.443 1.00 0.00 C ATOM 0 H VAL A 7 -1.512 8.151 -5.993 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.072 8.848 -3.483 1.00 0.00 H new ATOM 0 HB VAL A 7 0.438 10.918 -4.631 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.055 10.000 -6.256 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.033 9.070 -4.739 1.00 0.00 H new ATOM 0 HG13 VAL A 7 1.222 8.429 -6.187 1.00 0.00 H new ATOM 0 HG21 VAL A 7 0.019 11.152 -7.054 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.928 9.645 -7.029 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.494 11.067 -6.121 1.00 0.00 H new ATOM 108 N GLY A 8 -2.994 9.063 -3.623 1.00 0.00 N ATOM 109 CA GLY A 8 -4.242 9.600 -3.106 1.00 0.00 C ATOM 110 C GLY A 8 -5.304 8.504 -2.990 1.00 0.00 C ATOM 111 O GLY A 8 -6.480 8.745 -3.254 1.00 0.00 O ATOM 0 H GLY A 8 -3.018 8.068 -3.846 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.071 10.051 -2.128 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.601 10.392 -3.763 1.00 0.00 H new ATOM 115 N ILE A 9 -4.849 7.324 -2.594 1.00 0.00 N ATOM 116 CA ILE A 9 -5.745 6.190 -2.439 1.00 0.00 C ATOM 117 C ILE A 9 -5.341 5.393 -1.198 1.00 0.00 C ATOM 118 O ILE A 9 -4.753 4.318 -1.309 1.00 0.00 O ATOM 119 CB ILE A 9 -5.780 5.356 -3.721 1.00 0.00 C ATOM 120 CG1 ILE A 9 -6.152 6.221 -4.928 1.00 0.00 C ATOM 121 CG2 ILE A 9 -6.714 4.154 -3.568 1.00 0.00 C ATOM 122 CD1 ILE A 9 -4.904 6.821 -5.578 1.00 0.00 C ATOM 0 H ILE A 9 -3.872 7.129 -2.376 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.768 6.531 -2.280 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.779 4.965 -3.901 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.693 5.619 -5.658 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.823 7.021 -4.614 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.720 3.578 -4.493 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -6.364 3.523 -2.751 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.724 4.503 -3.351 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.196 7.431 -6.433 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.378 7.442 -4.852 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.247 6.019 -5.913 1.00 0.00 H new ATOM 134 N LYS A 10 -5.673 5.949 -0.042 1.00 0.00 N ATOM 135 CA LYS A 10 -5.353 5.303 1.219 1.00 0.00 C ATOM 136 C LYS A 10 -6.649 4.962 1.956 1.00 0.00 C ATOM 137 O LYS A 10 -6.652 4.811 3.177 1.00 0.00 O ATOM 138 CB LYS A 10 -4.391 6.170 2.037 1.00 0.00 C ATOM 139 CG LYS A 10 -5.079 7.450 2.515 1.00 0.00 C ATOM 140 CD LYS A 10 -4.049 8.509 2.914 1.00 0.00 C ATOM 141 CE LYS A 10 -4.261 8.965 4.358 1.00 0.00 C ATOM 142 NZ LYS A 10 -2.967 9.055 5.069 1.00 0.00 N ATOM 0 H LYS A 10 -6.161 6.840 0.047 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.829 4.364 1.043 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.028 5.606 2.896 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.521 6.425 1.432 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.720 7.840 1.724 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.723 7.225 3.365 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.043 8.104 2.801 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.125 9.365 2.244 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.757 9.935 4.370 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.918 8.265 4.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.130 9.366 6.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.508 8.122 5.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.352 9.741 4.586 1.00 0.00 H new ATOM 155 N LEU A 11 -7.719 4.850 1.184 1.00 0.00 N ATOM 156 CA LEU A 11 -9.019 4.529 1.748 1.00 0.00 C ATOM 157 C LEU A 11 -9.996 4.207 0.616 1.00 0.00 C ATOM 158 O LEU A 11 -11.098 4.754 0.567 1.00 0.00 O ATOM 159 CB LEU A 11 -9.495 5.653 2.671 1.00 0.00 C ATOM 160 CG LEU A 11 -9.614 7.039 2.034 1.00 0.00 C ATOM 161 CD1 LEU A 11 -10.901 7.738 2.474 1.00 0.00 C ATOM 162 CD2 LEU A 11 -8.373 7.885 2.327 1.00 0.00 C ATOM 0 H LEU A 11 -7.713 4.976 0.172 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.953 3.640 2.375 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -10.469 5.376 3.076 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.807 5.720 3.514 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.671 6.913 0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.959 8.721 2.006 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.761 7.141 2.172 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.901 7.852 3.558 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.483 8.865 1.863 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.260 8.004 3.405 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.491 7.389 1.922 1.00 0.00 H new ATOM 174 N SER A 12 -9.559 3.321 -0.266 1.00 0.00 N ATOM 175 CA SER A 12 -10.381 2.920 -1.395 1.00 0.00 C ATOM 176 C SER A 12 -10.099 1.460 -1.755 1.00 0.00 C ATOM 177 O SER A 12 -10.088 1.098 -2.931 1.00 0.00 O ATOM 178 CB SER A 12 -10.134 3.823 -2.605 1.00 0.00 C ATOM 179 OG SER A 12 -10.039 5.196 -2.236 1.00 0.00 O ATOM 0 H SER A 12 -8.646 2.869 -0.222 1.00 0.00 H new ATOM 0 HA SER A 12 -11.428 3.021 -1.109 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.214 3.517 -3.104 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.944 3.696 -3.324 1.00 0.00 H new ATOM 0 HG SER A 12 -9.880 5.739 -3.036 1.00 0.00 H new ATOM 185 N GLY A 13 -9.877 0.660 -0.722 1.00 0.00 N ATOM 186 CA GLY A 13 -9.595 -0.752 -0.916 1.00 0.00 C ATOM 187 C GLY A 13 -8.834 -0.985 -2.223 1.00 0.00 C ATOM 188 O GLY A 13 -9.373 -1.566 -3.163 1.00 0.00 O ATOM 0 H GLY A 13 -9.887 0.963 0.252 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.008 -1.128 -0.078 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.529 -1.314 -0.929 1.00 0.00 H new ATOM 192 N ALA A 14 -7.594 -0.521 -2.238 1.00 0.00 N ATOM 193 CA ALA A 14 -6.753 -0.671 -3.414 1.00 0.00 C ATOM 194 C ALA A 14 -5.749 -1.800 -3.176 1.00 0.00 C ATOM 195 O ALA A 14 -5.991 -2.943 -3.559 1.00 0.00 O ATOM 196 CB ALA A 14 -6.070 0.661 -3.728 1.00 0.00 C ATOM 0 H ALA A 14 -7.151 -0.041 -1.455 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.353 -0.941 -4.283 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.440 0.548 -4.610 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.827 1.422 -3.918 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.456 0.964 -2.880 1.00 0.00 H new ATOM 202 N GLN A 15 -4.640 -1.439 -2.544 1.00 0.00 N ATOM 203 CA GLN A 15 -3.597 -2.407 -2.251 1.00 0.00 C ATOM 204 C GLN A 15 -2.932 -2.880 -3.545 1.00 0.00 C ATOM 205 O GLN A 15 -3.525 -2.794 -4.619 1.00 0.00 O ATOM 206 CB GLN A 15 -4.155 -3.590 -1.457 1.00 0.00 C ATOM 207 CG GLN A 15 -5.364 -3.167 -0.619 1.00 0.00 C ATOM 208 CD GLN A 15 -5.441 -3.974 0.679 1.00 0.00 C ATOM 209 OE1 GLN A 15 -5.546 -5.189 0.679 1.00 0.00 O ATOM 210 NE2 GLN A 15 -5.383 -3.232 1.781 1.00 0.00 N ATOM 0 H GLN A 15 -4.442 -0.490 -2.227 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.841 -1.921 -1.634 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.444 -4.388 -2.141 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.380 -3.993 -0.806 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.296 -2.104 -0.387 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.278 -3.310 -1.195 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.295 -2.218 1.709 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.426 -3.677 2.698 1.00 0.00 H new ATOM 219 N TYR A 16 -1.710 -3.372 -3.399 1.00 0.00 N ATOM 220 CA TYR A 16 -0.959 -3.859 -4.543 1.00 0.00 C ATOM 221 C TYR A 16 -0.308 -2.702 -5.305 1.00 0.00 C ATOM 222 O TYR A 16 0.469 -2.923 -6.232 1.00 0.00 O ATOM 223 CB TYR A 16 -1.977 -4.545 -5.456 1.00 0.00 C ATOM 224 CG TYR A 16 -2.103 -3.904 -6.840 1.00 0.00 C ATOM 225 CD1 TYR A 16 -2.378 -2.556 -6.953 1.00 0.00 C ATOM 226 CD2 TYR A 16 -1.943 -4.673 -7.974 1.00 0.00 C ATOM 227 CE1 TYR A 16 -2.497 -1.953 -8.256 1.00 0.00 C ATOM 228 CE2 TYR A 16 -2.062 -4.070 -9.276 1.00 0.00 C ATOM 229 CZ TYR A 16 -2.333 -2.740 -9.353 1.00 0.00 C ATOM 230 OH TYR A 16 -2.446 -2.170 -10.582 1.00 0.00 O ATOM 0 H TYR A 16 -1.222 -3.444 -2.506 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.165 -4.533 -4.221 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.695 -5.591 -5.576 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.953 -4.531 -4.970 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.504 -1.954 -6.065 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.728 -5.728 -7.885 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.712 -0.900 -8.359 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.939 -4.661 -10.171 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.883 -1.369 -10.624 1.00 0.00 H new ATOM 240 N GLN A 17 -0.648 -1.492 -4.884 1.00 0.00 N ATOM 241 CA GLN A 17 -0.107 -0.301 -5.514 1.00 0.00 C ATOM 242 C GLN A 17 0.601 0.573 -4.477 1.00 0.00 C ATOM 243 O GLN A 17 1.157 1.617 -4.815 1.00 0.00 O ATOM 244 CB GLN A 17 -1.204 0.484 -6.236 1.00 0.00 C ATOM 245 CG GLN A 17 -0.614 1.355 -7.348 1.00 0.00 C ATOM 246 CD GLN A 17 0.078 0.495 -8.408 1.00 0.00 C ATOM 247 OE1 GLN A 17 -0.552 -0.193 -9.194 1.00 0.00 O ATOM 248 NE2 GLN A 17 1.406 0.573 -8.386 1.00 0.00 N ATOM 0 H GLN A 17 -1.292 -1.312 -4.114 1.00 0.00 H new ATOM 0 HA GLN A 17 0.625 -0.609 -6.261 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.933 -0.208 -6.659 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.737 1.112 -5.522 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -1.405 1.944 -7.812 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.101 2.060 -6.923 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.871 1.169 -7.701 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.960 0.037 -9.054 1.00 0.00 H new ATOM 257 N GLN A 18 0.557 0.114 -3.235 1.00 0.00 N ATOM 258 CA GLN A 18 1.188 0.841 -2.146 1.00 0.00 C ATOM 259 C GLN A 18 2.708 0.677 -2.208 1.00 0.00 C ATOM 260 O GLN A 18 3.428 1.215 -1.369 1.00 0.00 O ATOM 261 CB GLN A 18 0.642 0.383 -0.793 1.00 0.00 C ATOM 262 CG GLN A 18 -0.111 1.516 -0.092 1.00 0.00 C ATOM 263 CD GLN A 18 0.028 1.409 1.428 1.00 0.00 C ATOM 264 OE1 GLN A 18 -0.711 0.704 2.096 1.00 0.00 O ATOM 265 NE2 GLN A 18 1.011 2.146 1.935 1.00 0.00 N ATOM 0 H GLN A 18 0.094 -0.752 -2.958 1.00 0.00 H new ATOM 0 HA GLN A 18 0.952 1.899 -2.257 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.025 -0.468 -0.935 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.463 0.043 -0.162 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.276 2.478 -0.429 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.165 1.482 -0.368 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.593 2.714 1.319 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.184 2.144 2.940 1.00 0.00 H new ATOM 274 N HIS A 19 3.150 -0.069 -3.210 1.00 0.00 N ATOM 275 CA HIS A 19 4.571 -0.310 -3.393 1.00 0.00 C ATOM 276 C HIS A 19 5.115 -1.099 -2.201 1.00 0.00 C ATOM 277 O HIS A 19 5.326 -2.307 -2.296 1.00 0.00 O ATOM 278 CB HIS A 19 5.319 1.004 -3.625 1.00 0.00 C ATOM 279 CG HIS A 19 6.285 0.964 -4.786 1.00 0.00 C ATOM 280 ND1 HIS A 19 7.638 1.217 -4.644 1.00 0.00 N ATOM 281 CD2 HIS A 19 6.079 0.698 -6.108 1.00 0.00 C ATOM 282 CE1 HIS A 19 8.211 1.105 -5.834 1.00 0.00 C ATOM 283 NE2 HIS A 19 7.243 0.784 -6.740 1.00 0.00 N ATOM 0 H HIS A 19 2.549 -0.514 -3.903 1.00 0.00 H new ATOM 0 HA HIS A 19 4.729 -0.914 -4.287 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.593 1.798 -3.797 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.866 1.264 -2.719 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.130 0.458 -6.563 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.260 1.244 -6.049 1.00 0.00 H new ATOM 0 HE2 HIS A 19 7.390 0.635 -7.738 1.00 0.00 H new ATOM 291 N GLY A 20 5.326 -0.384 -1.105 1.00 0.00 N ATOM 292 CA GLY A 20 5.842 -1.003 0.105 1.00 0.00 C ATOM 293 C GLY A 20 7.296 -1.442 -0.082 1.00 0.00 C ATOM 294 O GLY A 20 7.601 -2.633 -0.024 1.00 0.00 O ATOM 0 H GLY A 20 5.149 0.618 -1.030 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.774 -0.300 0.935 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.229 -1.865 0.367 1.00 0.00 H new ATOM 298 N ARG A 21 8.155 -0.457 -0.300 1.00 0.00 N ATOM 299 CA ARG A 21 9.569 -0.727 -0.494 1.00 0.00 C ATOM 300 C ARG A 21 10.008 -1.907 0.376 1.00 0.00 C ATOM 301 O ARG A 21 10.095 -1.785 1.597 1.00 0.00 O ATOM 302 CB ARG A 21 10.417 0.498 -0.145 1.00 0.00 C ATOM 303 CG ARG A 21 11.718 0.511 -0.950 1.00 0.00 C ATOM 304 CD ARG A 21 12.608 1.684 -0.533 1.00 0.00 C ATOM 305 NE ARG A 21 13.456 1.294 0.615 1.00 0.00 N ATOM 306 CZ ARG A 21 14.054 2.173 1.447 1.00 0.00 C ATOM 307 NH1 ARG A 21 13.902 3.502 1.265 1.00 0.00 N ATOM 308 NH2 ARG A 21 14.791 1.713 2.441 1.00 0.00 N ATOM 0 H ARG A 21 7.899 0.529 -0.347 1.00 0.00 H new ATOM 0 HA ARG A 21 9.719 -0.971 -1.546 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.850 1.407 -0.348 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.645 0.496 0.921 1.00 0.00 H new ATOM 0 HG2 ARG A 21 12.252 -0.427 -0.800 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.491 0.582 -2.014 1.00 0.00 H new ATOM 0 HD2 ARG A 21 13.234 1.991 -1.370 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.991 2.542 -0.265 1.00 0.00 H new ATOM 0 HE ARG A 21 13.598 0.299 0.789 1.00 0.00 H new ATOM 0 HH11 ARG A 21 13.332 3.849 0.494 1.00 0.00 H new ATOM 0 HH12 ARG A 21 14.358 4.159 1.899 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.902 0.707 2.571 1.00 0.00 H new ATOM 0 HH22 ARG A 21 15.250 2.363 3.079 1.00 0.00 H new ATOM 321 N ALA A 22 10.274 -3.023 -0.288 1.00 0.00 N ATOM 322 CA ALA A 22 10.702 -4.224 0.410 1.00 0.00 C ATOM 323 C ALA A 22 9.518 -4.809 1.183 1.00 0.00 C ATOM 324 O ALA A 22 8.878 -4.109 1.966 1.00 0.00 O ATOM 325 CB ALA A 22 11.887 -3.891 1.320 1.00 0.00 C ATOM 0 H ALA A 22 10.201 -3.121 -1.301 1.00 0.00 H new ATOM 0 HA ALA A 22 11.038 -4.981 -0.299 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.208 -4.792 1.844 1.00 0.00 H new ATOM 0 HB2 ALA A 22 12.711 -3.508 0.718 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.587 -3.136 2.047 1.00 0.00 H new ATOM 331 N LEU A 23 9.264 -6.086 0.936 1.00 0.00 N ATOM 332 CA LEU A 23 8.169 -6.773 1.599 1.00 0.00 C ATOM 333 C LEU A 23 6.928 -5.877 1.586 1.00 0.00 C ATOM 334 O LEU A 23 6.673 -5.150 2.545 1.00 0.00 O ATOM 335 CB LEU A 23 8.588 -7.221 3.001 1.00 0.00 C ATOM 336 CG LEU A 23 9.813 -8.136 3.073 1.00 0.00 C ATOM 337 CD1 LEU A 23 10.696 -7.776 4.269 1.00 0.00 C ATOM 338 CD2 LEU A 23 9.397 -9.608 3.091 1.00 0.00 C ATOM 0 H LEU A 23 9.798 -6.663 0.286 1.00 0.00 H new ATOM 0 HA LEU A 23 7.911 -7.685 1.061 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.786 -6.333 3.601 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.746 -7.736 3.463 1.00 0.00 H new ATOM 0 HG LEU A 23 10.409 -7.980 2.174 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.559 -8.441 4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.035 -6.745 4.173 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.123 -7.886 5.190 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.286 -10.237 3.142 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.768 -9.798 3.961 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.841 -9.840 2.183 1.00 0.00 H new HETATM 350 N NH2 A 224 6.191 -5.959 0.489 1.00 0.00 N TER 353 NH2 A 224