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 Single : A 1 PHE N :NH3+ 147:sc= 0.0414 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0165 X(o=-0.017,f=-0.027) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00509 X(o=-0.0051,f=-0.13) USER MOD Single : A 18 GLN : amide:sc= -0.403 X(o=-0.4,f=-0.54) USER MOD Single : A 19 HIS : no HD1:sc= -0.114 X(o=-0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -7.374 17.072 -14.866 1.00 0.00 N ATOM 2 CA PHE A 1 -6.863 15.815 -14.348 1.00 0.00 C ATOM 3 C PHE A 1 -6.280 14.955 -15.471 1.00 0.00 C ATOM 4 O PHE A 1 -6.463 15.259 -16.649 1.00 0.00 O ATOM 5 CB PHE A 1 -8.046 15.077 -13.719 1.00 0.00 C ATOM 6 CG PHE A 1 -8.095 15.166 -12.191 1.00 0.00 C ATOM 7 CD1 PHE A 1 -8.457 16.330 -11.591 1.00 0.00 C ATOM 8 CD2 PHE A 1 -7.774 14.082 -11.436 1.00 0.00 C ATOM 9 CE1 PHE A 1 -8.503 16.414 -10.173 1.00 0.00 C ATOM 10 CE2 PHE A 1 -7.820 14.165 -10.019 1.00 0.00 C ATOM 11 CZ PHE A 1 -8.183 15.329 -9.418 1.00 0.00 C ATOM 0 H1 PHE A 1 -8.199 17.369 -14.306 1.00 0.00 H new ATOM 0 H2 PHE A 1 -6.634 17.800 -14.804 1.00 0.00 H new ATOM 0 H3 PHE A 1 -7.656 16.949 -15.859 1.00 0.00 H new ATOM 0 HA PHE A 1 -6.070 16.006 -13.624 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -8.972 15.483 -14.126 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -8.003 14.028 -14.010 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -8.710 17.191 -12.192 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -7.484 13.158 -11.914 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -8.792 17.339 -9.695 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -7.567 13.303 -9.419 1.00 0.00 H new ATOM 0 HZ PHE A 1 -8.217 15.392 -8.340 1.00 0.00 H new ATOM 21 N ASN A 2 -5.590 13.899 -15.068 1.00 0.00 N ATOM 22 CA ASN A 2 -4.979 12.993 -16.025 1.00 0.00 C ATOM 23 C ASN A 2 -4.248 11.879 -15.273 1.00 0.00 C ATOM 24 O ASN A 2 -4.289 10.720 -15.682 1.00 0.00 O ATOM 25 CB ASN A 2 -3.957 13.723 -16.899 1.00 0.00 C ATOM 26 CG ASN A 2 -3.829 13.054 -18.269 1.00 0.00 C ATOM 27 OD1 ASN A 2 -4.755 13.025 -19.062 1.00 0.00 O ATOM 28 ND2 ASN A 2 -2.633 12.520 -18.500 1.00 0.00 N ATOM 0 H ASN A 2 -5.440 13.650 -14.090 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.769 12.587 -16.656 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.258 14.763 -17.025 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.987 13.730 -16.402 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.447 12.050 -19.386 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -1.902 12.581 -17.791 1.00 0.00 H new ATOM 35 N ALA A 3 -3.598 12.270 -14.187 1.00 0.00 N ATOM 36 CA ALA A 3 -2.860 11.318 -13.374 1.00 0.00 C ATOM 37 C ALA A 3 -3.288 11.462 -11.912 1.00 0.00 C ATOM 38 O ALA A 3 -2.695 12.236 -11.162 1.00 0.00 O ATOM 39 CB ALA A 3 -1.358 11.539 -13.566 1.00 0.00 C ATOM 0 H ALA A 3 -3.567 13.233 -13.851 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.082 10.297 -13.683 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.804 10.825 -12.956 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.100 11.396 -14.616 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.098 12.553 -13.263 1.00 0.00 H new ATOM 45 N PRO A 4 -4.341 10.686 -11.542 1.00 0.00 N ATOM 46 CA PRO A 4 -4.856 10.720 -10.184 1.00 0.00 C ATOM 47 C PRO A 4 -3.925 9.974 -9.226 1.00 0.00 C ATOM 48 O PRO A 4 -2.800 9.631 -9.589 1.00 0.00 O ATOM 49 CB PRO A 4 -6.240 10.099 -10.271 1.00 0.00 C ATOM 50 CG PRO A 4 -6.265 9.321 -11.577 1.00 0.00 C ATOM 51 CD PRO A 4 -5.068 9.759 -12.404 1.00 0.00 C ATOM 0 HA PRO A 4 -4.913 11.731 -9.782 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.428 9.443 -9.421 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.014 10.866 -10.258 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.223 8.249 -11.383 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.192 9.512 -12.117 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.447 8.908 -12.683 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.382 10.242 -13.330 1.00 0.00 H new ATOM 59 N PHE A 5 -4.427 9.744 -8.022 1.00 0.00 N ATOM 60 CA PHE A 5 -3.655 9.045 -7.009 1.00 0.00 C ATOM 61 C PHE A 5 -4.492 7.955 -6.337 1.00 0.00 C ATOM 62 O PHE A 5 -5.707 7.903 -6.514 1.00 0.00 O ATOM 63 CB PHE A 5 -3.251 10.082 -5.959 1.00 0.00 C ATOM 64 CG PHE A 5 -2.044 10.933 -6.356 1.00 0.00 C ATOM 65 CD1 PHE A 5 -0.790 10.411 -6.284 1.00 0.00 C ATOM 66 CD2 PHE A 5 -2.224 12.212 -6.783 1.00 0.00 C ATOM 67 CE1 PHE A 5 0.330 11.201 -6.652 1.00 0.00 C ATOM 68 CE2 PHE A 5 -1.103 13.002 -7.152 1.00 0.00 C ATOM 69 CZ PHE A 5 0.150 12.480 -7.079 1.00 0.00 C ATOM 0 H PHE A 5 -5.360 10.030 -7.725 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.787 8.569 -7.465 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.099 10.740 -5.768 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.029 9.569 -5.023 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.647 9.395 -5.947 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.220 12.627 -6.841 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.326 10.787 -6.593 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.246 14.018 -7.491 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.002 13.081 -7.360 1.00 0.00 H new ATOM 79 N ASP A 6 -3.806 7.110 -5.580 1.00 0.00 N ATOM 80 CA ASP A 6 -4.471 6.024 -4.881 1.00 0.00 C ATOM 81 C ASP A 6 -3.837 5.848 -3.500 1.00 0.00 C ATOM 82 O ASP A 6 -2.845 6.503 -3.181 1.00 0.00 O ATOM 83 CB ASP A 6 -4.319 4.705 -5.641 1.00 0.00 C ATOM 84 CG ASP A 6 -3.807 4.841 -7.076 1.00 0.00 C ATOM 85 OD1 ASP A 6 -4.432 4.347 -8.028 1.00 0.00 O ATOM 86 OD2 ASP A 6 -2.702 5.495 -7.201 1.00 0.00 O ATOM 0 H ASP A 6 -2.797 7.156 -5.436 1.00 0.00 H new ATOM 0 HA ASP A 6 -5.529 6.274 -4.799 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.636 4.061 -5.087 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.286 4.202 -5.662 1.00 0.00 H new ATOM 92 N VAL A 7 -4.435 4.962 -2.717 1.00 0.00 N ATOM 93 CA VAL A 7 -3.941 4.694 -1.377 1.00 0.00 C ATOM 94 C VAL A 7 -3.622 6.017 -0.680 1.00 0.00 C ATOM 95 O VAL A 7 -2.599 6.138 -0.009 1.00 0.00 O ATOM 96 CB VAL A 7 -2.741 3.748 -1.443 1.00 0.00 C ATOM 97 CG1 VAL A 7 -3.139 2.397 -2.041 1.00 0.00 C ATOM 98 CG2 VAL A 7 -1.589 4.377 -2.228 1.00 0.00 C ATOM 0 H VAL A 7 -5.257 4.421 -2.985 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.703 4.191 -0.782 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.396 3.574 -0.424 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.267 1.744 -2.076 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.911 1.939 -1.423 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.523 2.545 -3.050 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.749 3.683 -2.260 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.918 4.595 -3.244 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.278 5.301 -1.741 1.00 0.00 H new ATOM 108 N GLY A 8 -4.517 6.977 -0.863 1.00 0.00 N ATOM 109 CA GLY A 8 -4.344 8.287 -0.261 1.00 0.00 C ATOM 110 C GLY A 8 -5.508 9.214 -0.620 1.00 0.00 C ATOM 111 O GLY A 8 -5.311 10.409 -0.831 1.00 0.00 O ATOM 0 H GLY A 8 -5.365 6.873 -1.420 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.275 8.187 0.822 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.406 8.726 -0.601 1.00 0.00 H new ATOM 115 N ILE A 9 -6.695 8.626 -0.675 1.00 0.00 N ATOM 116 CA ILE A 9 -7.889 9.385 -1.005 1.00 0.00 C ATOM 117 C ILE A 9 -9.084 8.795 -0.252 1.00 0.00 C ATOM 118 O ILE A 9 -10.020 8.286 -0.868 1.00 0.00 O ATOM 119 CB ILE A 9 -8.086 9.444 -2.521 1.00 0.00 C ATOM 120 CG1 ILE A 9 -7.026 10.333 -3.176 1.00 0.00 C ATOM 121 CG2 ILE A 9 -9.506 9.891 -2.873 1.00 0.00 C ATOM 122 CD1 ILE A 9 -5.825 9.505 -3.637 1.00 0.00 C ATOM 0 H ILE A 9 -6.855 7.634 -0.497 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.785 10.421 -0.681 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.957 8.439 -2.922 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.461 10.856 -4.028 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.697 11.095 -2.469 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -9.619 9.924 -3.957 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -10.224 9.185 -2.455 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.689 10.882 -2.459 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.087 10.161 -4.099 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.378 9.003 -2.779 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.153 8.761 -4.362 1.00 0.00 H new ATOM 134 N LYS A 10 -9.015 8.885 1.067 1.00 0.00 N ATOM 135 CA LYS A 10 -10.079 8.368 1.910 1.00 0.00 C ATOM 136 C LYS A 10 -10.150 6.847 1.759 1.00 0.00 C ATOM 137 O LYS A 10 -9.135 6.197 1.508 1.00 0.00 O ATOM 138 CB LYS A 10 -11.400 9.077 1.601 1.00 0.00 C ATOM 139 CG LYS A 10 -12.213 9.301 2.878 1.00 0.00 C ATOM 140 CD LYS A 10 -13.705 9.429 2.562 1.00 0.00 C ATOM 141 CE LYS A 10 -14.116 10.898 2.445 1.00 0.00 C ATOM 142 NZ LYS A 10 -14.161 11.311 1.024 1.00 0.00 N ATOM 0 H LYS A 10 -8.238 9.309 1.574 1.00 0.00 H new ATOM 0 HA LYS A 10 -9.868 8.576 2.959 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -11.199 10.035 1.121 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -11.980 8.482 0.896 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.053 8.471 3.566 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.865 10.203 3.381 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -13.929 8.910 1.630 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -14.289 8.945 3.345 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -15.093 11.046 2.904 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.410 11.524 2.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.442 12.311 0.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.221 11.188 0.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -14.852 10.725 0.514 1.00 0.00 H new ATOM 155 N LEU A 11 -11.355 6.323 1.919 1.00 0.00 N ATOM 156 CA LEU A 11 -11.571 4.890 1.805 1.00 0.00 C ATOM 157 C LEU A 11 -11.360 4.462 0.351 1.00 0.00 C ATOM 158 O LEU A 11 -12.312 4.094 -0.335 1.00 0.00 O ATOM 159 CB LEU A 11 -12.941 4.507 2.366 1.00 0.00 C ATOM 160 CG LEU A 11 -12.998 4.237 3.871 1.00 0.00 C ATOM 161 CD1 LEU A 11 -12.231 2.962 4.228 1.00 0.00 C ATOM 162 CD2 LEU A 11 -12.500 5.447 4.664 1.00 0.00 C ATOM 0 H LEU A 11 -12.194 6.865 2.127 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.844 4.346 2.408 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.643 5.308 2.134 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.289 3.616 1.844 1.00 0.00 H new ATOM 0 HG LEU A 11 -14.039 4.075 4.151 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.287 2.793 5.303 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.671 2.114 3.704 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.188 3.070 3.932 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.551 5.229 5.731 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.468 5.664 4.387 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -13.125 6.311 4.440 1.00 0.00 H new ATOM 174 N SER A 12 -10.108 4.524 -0.076 1.00 0.00 N ATOM 175 CA SER A 12 -9.761 4.147 -1.435 1.00 0.00 C ATOM 176 C SER A 12 -8.458 3.344 -1.440 1.00 0.00 C ATOM 177 O SER A 12 -7.843 3.158 -2.489 1.00 0.00 O ATOM 178 CB SER A 12 -9.627 5.380 -2.332 1.00 0.00 C ATOM 179 OG SER A 12 -10.304 5.213 -3.575 1.00 0.00 O ATOM 0 H SER A 12 -9.321 4.830 0.496 1.00 0.00 H new ATOM 0 HA SER A 12 -10.564 3.527 -1.833 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.030 6.250 -1.814 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.572 5.580 -2.518 1.00 0.00 H new ATOM 0 HG SER A 12 -10.196 6.022 -4.118 1.00 0.00 H new ATOM 185 N GLY A 13 -8.077 2.891 -0.255 1.00 0.00 N ATOM 186 CA GLY A 13 -6.858 2.112 -0.109 1.00 0.00 C ATOM 187 C GLY A 13 -6.961 0.786 -0.866 1.00 0.00 C ATOM 188 O GLY A 13 -7.133 -0.268 -0.256 1.00 0.00 O ATOM 0 H GLY A 13 -8.590 3.048 0.613 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.009 2.684 -0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -6.670 1.918 0.947 1.00 0.00 H new ATOM 192 N ALA A 14 -6.852 0.883 -2.182 1.00 0.00 N ATOM 193 CA ALA A 14 -6.930 -0.296 -3.028 1.00 0.00 C ATOM 194 C ALA A 14 -5.823 -1.276 -2.634 1.00 0.00 C ATOM 195 O ALA A 14 -5.884 -1.893 -1.573 1.00 0.00 O ATOM 196 CB ALA A 14 -6.843 0.123 -4.497 1.00 0.00 C ATOM 0 H ALA A 14 -6.710 1.760 -2.684 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.884 -0.805 -2.890 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.901 -0.761 -5.132 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.668 0.795 -4.733 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.897 0.635 -4.674 1.00 0.00 H new ATOM 202 N GLN A 15 -4.837 -1.388 -3.512 1.00 0.00 N ATOM 203 CA GLN A 15 -3.717 -2.282 -3.270 1.00 0.00 C ATOM 204 C GLN A 15 -2.745 -2.247 -4.451 1.00 0.00 C ATOM 205 O GLN A 15 -3.066 -1.707 -5.508 1.00 0.00 O ATOM 206 CB GLN A 15 -4.203 -3.708 -3.001 1.00 0.00 C ATOM 207 CG GLN A 15 -3.883 -4.135 -1.568 1.00 0.00 C ATOM 208 CD GLN A 15 -4.690 -5.372 -1.170 1.00 0.00 C ATOM 209 OE1 GLN A 15 -5.221 -6.092 -2.000 1.00 0.00 O ATOM 210 NE2 GLN A 15 -4.755 -5.578 0.143 1.00 0.00 N ATOM 0 H GLN A 15 -4.790 -0.874 -4.392 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.189 -1.939 -2.380 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.278 -3.768 -3.170 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.731 -4.395 -3.703 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.818 -4.347 -1.478 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.104 -3.316 -0.883 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.287 -4.937 0.784 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.272 -6.377 0.509 1.00 0.00 H new ATOM 219 N TYR A 16 -1.575 -2.830 -4.230 1.00 0.00 N ATOM 220 CA TYR A 16 -0.554 -2.873 -5.262 1.00 0.00 C ATOM 221 C TYR A 16 0.207 -1.548 -5.335 1.00 0.00 C ATOM 222 O TYR A 16 1.434 -1.537 -5.421 1.00 0.00 O ATOM 223 CB TYR A 16 -1.297 -3.093 -6.582 1.00 0.00 C ATOM 224 CG TYR A 16 -2.512 -4.016 -6.465 1.00 0.00 C ATOM 225 CD1 TYR A 16 -2.450 -5.142 -5.670 1.00 0.00 C ATOM 226 CD2 TYR A 16 -3.671 -3.722 -7.155 1.00 0.00 C ATOM 227 CE1 TYR A 16 -3.594 -6.010 -5.560 1.00 0.00 C ATOM 228 CE2 TYR A 16 -4.814 -4.590 -7.046 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.719 -5.691 -6.253 1.00 0.00 C ATOM 230 OH TYR A 16 -5.799 -6.511 -6.150 1.00 0.00 O ATOM 0 H TYR A 16 -1.312 -3.276 -3.351 1.00 0.00 H new ATOM 0 HA TYR A 16 0.170 -3.661 -5.053 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.623 -2.128 -6.969 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.604 -3.512 -7.312 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.543 -5.373 -5.130 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.720 -2.840 -7.777 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.559 -6.894 -4.941 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.726 -4.372 -7.582 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.531 -6.159 -6.698 1.00 0.00 H new ATOM 240 N GLN A 17 -0.552 -0.463 -5.297 1.00 0.00 N ATOM 241 CA GLN A 17 0.036 0.865 -5.358 1.00 0.00 C ATOM 242 C GLN A 17 0.351 1.371 -3.949 1.00 0.00 C ATOM 243 O GLN A 17 0.842 2.485 -3.781 1.00 0.00 O ATOM 244 CB GLN A 17 -0.883 1.838 -6.097 1.00 0.00 C ATOM 245 CG GLN A 17 -1.130 1.376 -7.535 1.00 0.00 C ATOM 246 CD GLN A 17 -0.442 2.307 -8.536 1.00 0.00 C ATOM 247 OE1 GLN A 17 0.682 2.742 -8.347 1.00 0.00 O ATOM 248 NE2 GLN A 17 -1.176 2.586 -9.608 1.00 0.00 N ATOM 0 H GLN A 17 -1.569 -0.476 -5.225 1.00 0.00 H new ATOM 0 HA GLN A 17 0.969 0.802 -5.918 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.833 1.918 -5.569 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.436 2.832 -6.103 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.758 0.360 -7.663 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -2.201 1.351 -7.734 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -2.110 2.188 -9.704 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -0.805 3.198 -10.335 1.00 0.00 H new ATOM 257 N GLN A 18 0.056 0.526 -2.971 1.00 0.00 N ATOM 258 CA GLN A 18 0.301 0.873 -1.583 1.00 0.00 C ATOM 259 C GLN A 18 1.769 0.627 -1.225 1.00 0.00 C ATOM 260 O GLN A 18 2.067 -0.050 -0.243 1.00 0.00 O ATOM 261 CB GLN A 18 -0.629 0.095 -0.650 1.00 0.00 C ATOM 262 CG GLN A 18 -0.983 0.922 0.587 1.00 0.00 C ATOM 263 CD GLN A 18 0.040 0.703 1.704 1.00 0.00 C ATOM 264 OE1 GLN A 18 0.302 -0.408 2.133 1.00 0.00 O ATOM 265 NE2 GLN A 18 0.601 1.824 2.149 1.00 0.00 N ATOM 0 H GLN A 18 -0.351 -0.398 -3.114 1.00 0.00 H new ATOM 0 HA GLN A 18 0.088 1.934 -1.452 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.540 -0.177 -1.183 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.149 -0.835 -0.345 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.019 1.979 0.324 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.977 0.647 0.940 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.336 2.722 1.745 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.297 1.785 2.894 1.00 0.00 H new ATOM 274 N HIS A 19 2.646 1.192 -2.042 1.00 0.00 N ATOM 275 CA HIS A 19 4.075 1.042 -1.824 1.00 0.00 C ATOM 276 C HIS A 19 4.465 -0.430 -1.974 1.00 0.00 C ATOM 277 O HIS A 19 5.006 -0.831 -3.003 1.00 0.00 O ATOM 278 CB HIS A 19 4.483 1.628 -0.471 1.00 0.00 C ATOM 279 CG HIS A 19 5.701 2.519 -0.530 1.00 0.00 C ATOM 280 ND1 HIS A 19 6.800 2.340 0.290 1.00 0.00 N ATOM 281 CD2 HIS A 19 5.980 3.596 -1.321 1.00 0.00 C ATOM 282 CE1 HIS A 19 7.695 3.273 -0.001 1.00 0.00 C ATOM 283 NE2 HIS A 19 7.186 4.050 -0.999 1.00 0.00 N ATOM 0 H HIS A 19 2.395 1.754 -2.855 1.00 0.00 H new ATOM 0 HA HIS A 19 4.623 1.606 -2.579 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.647 2.199 -0.067 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.677 0.811 0.224 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.331 4.009 -2.079 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.659 3.396 0.470 1.00 0.00 H new ATOM 0 HE2 HIS A 19 7.654 4.848 -1.428 1.00 0.00 H new ATOM 291 N GLY A 20 4.176 -1.195 -0.932 1.00 0.00 N ATOM 292 CA GLY A 20 4.490 -2.613 -0.934 1.00 0.00 C ATOM 293 C GLY A 20 5.942 -2.855 -0.514 1.00 0.00 C ATOM 294 O GLY A 20 6.802 -3.103 -1.357 1.00 0.00 O ATOM 0 H GLY A 20 3.727 -0.859 -0.080 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.819 -3.138 -0.255 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.322 -3.025 -1.929 1.00 0.00 H new ATOM 298 N ARG A 21 6.169 -2.772 0.789 1.00 0.00 N ATOM 299 CA ARG A 21 7.500 -2.978 1.331 1.00 0.00 C ATOM 300 C ARG A 21 8.245 -4.041 0.521 1.00 0.00 C ATOM 301 O ARG A 21 7.732 -5.140 0.313 1.00 0.00 O ATOM 302 CB ARG A 21 7.438 -3.415 2.796 1.00 0.00 C ATOM 303 CG ARG A 21 6.762 -4.781 2.933 1.00 0.00 C ATOM 304 CD ARG A 21 5.873 -4.830 4.177 1.00 0.00 C ATOM 305 NE ARG A 21 5.595 -6.237 4.545 1.00 0.00 N ATOM 306 CZ ARG A 21 4.803 -6.607 5.573 1.00 0.00 C ATOM 307 NH1 ARG A 21 4.200 -5.677 6.345 1.00 0.00 N ATOM 308 NH2 ARG A 21 4.624 -7.893 5.812 1.00 0.00 N ATOM 0 H ARG A 21 5.453 -2.565 1.485 1.00 0.00 H new ATOM 0 HA ARG A 21 8.032 -2.029 1.269 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.446 -3.461 3.208 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.889 -2.674 3.377 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.163 -4.985 2.045 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.520 -5.562 2.992 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.364 -4.319 5.005 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.938 -4.303 3.987 1.00 0.00 H new ATOM 0 HE ARG A 21 6.029 -6.972 3.987 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.342 -4.685 6.153 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.603 -5.966 7.120 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.081 -8.590 5.224 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.029 -8.190 6.585 1.00 0.00 H new ATOM 321 N ALA A 22 9.442 -3.677 0.084 1.00 0.00 N ATOM 322 CA ALA A 22 10.261 -4.587 -0.698 1.00 0.00 C ATOM 323 C ALA A 22 11.615 -4.769 -0.008 1.00 0.00 C ATOM 324 O ALA A 22 12.483 -3.902 -0.097 1.00 0.00 O ATOM 325 CB ALA A 22 10.401 -4.049 -2.124 1.00 0.00 C ATOM 0 H ALA A 22 9.864 -2.765 0.257 1.00 0.00 H new ATOM 0 HA ALA A 22 9.790 -5.568 -0.764 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.015 -4.731 -2.712 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.414 -3.965 -2.580 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.873 -3.067 -2.098 1.00 0.00 H new ATOM 331 N LEU A 23 11.752 -5.902 0.665 1.00 0.00 N ATOM 332 CA LEU A 23 12.985 -6.209 1.369 1.00 0.00 C ATOM 333 C LEU A 23 14.158 -6.137 0.390 1.00 0.00 C ATOM 334 O LEU A 23 15.044 -5.296 0.536 1.00 0.00 O ATOM 335 CB LEU A 23 12.869 -7.552 2.093 1.00 0.00 C ATOM 336 CG LEU A 23 11.998 -7.562 3.351 1.00 0.00 C ATOM 337 CD1 LEU A 23 11.599 -8.990 3.730 1.00 0.00 C ATOM 338 CD2 LEU A 23 12.692 -6.836 4.505 1.00 0.00 C ATOM 0 H LEU A 23 11.029 -6.618 0.738 1.00 0.00 H new ATOM 0 HA LEU A 23 13.173 -5.469 2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.470 -8.286 1.393 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.871 -7.883 2.366 1.00 0.00 H new ATOM 0 HG LEU A 23 11.079 -7.017 3.134 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.980 -8.969 4.627 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.036 -9.440 2.912 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.496 -9.580 3.921 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.051 -6.858 5.387 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.637 -7.331 4.731 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.883 -5.801 4.221 1.00 0.00 H new HETATM 350 N NH2 A 224 14.128 -7.032 -0.587 1.00 0.00 N TER 353 NH2 A 224