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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.328 X(o=-0.33,f=-0.7) USER MOD Single : A 10 LYS NZ :NH3+ 144:sc= -0.682 (180deg=-2.34!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -13.2! C(o=-13!,f=-24!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.187 K(o=-0.19,f=-1.8!) USER MOD Single : A 18 GLN : amide:sc= -1.18 X(o=-1.2,f=-1.7!) USER MOD Single : A 19 HIS : no HD1:sc= -3.19! C(o=-3.2!,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 17.550 8.719 -3.953 1.00 0.00 N ATOM 2 CA PHE A 1 16.718 8.600 -2.769 1.00 0.00 C ATOM 3 C PHE A 1 15.316 8.105 -3.132 1.00 0.00 C ATOM 4 O PHE A 1 14.905 7.026 -2.709 1.00 0.00 O ATOM 5 CB PHE A 1 16.609 9.998 -2.155 1.00 0.00 C ATOM 6 CG PHE A 1 16.129 10.004 -0.703 1.00 0.00 C ATOM 7 CD1 PHE A 1 17.027 9.893 0.312 1.00 0.00 C ATOM 8 CD2 PHE A 1 14.802 10.122 -0.427 1.00 0.00 C ATOM 9 CE1 PHE A 1 16.581 9.899 1.660 1.00 0.00 C ATOM 10 CE2 PHE A 1 14.355 10.129 0.921 1.00 0.00 C ATOM 11 CZ PHE A 1 15.254 10.017 1.936 1.00 0.00 C ATOM 0 H1 PHE A 1 18.495 9.056 -3.681 1.00 0.00 H new ATOM 0 H2 PHE A 1 17.633 7.790 -4.414 1.00 0.00 H new ATOM 0 H3 PHE A 1 17.118 9.396 -4.614 1.00 0.00 H new ATOM 0 HA PHE A 1 17.159 7.884 -2.075 1.00 0.00 H new ATOM 0 HB2 PHE A 1 17.584 10.483 -2.207 1.00 0.00 H new ATOM 0 HB3 PHE A 1 15.923 10.595 -2.756 1.00 0.00 H new ATOM 0 HD1 PHE A 1 18.080 9.800 0.093 1.00 0.00 H new ATOM 0 HD2 PHE A 1 14.089 10.210 -1.233 1.00 0.00 H new ATOM 0 HE1 PHE A 1 17.295 9.810 2.466 1.00 0.00 H new ATOM 0 HE2 PHE A 1 13.302 10.223 1.140 1.00 0.00 H new ATOM 0 HZ PHE A 1 14.914 10.022 2.961 1.00 0.00 H new ATOM 21 N ASN A 2 14.619 8.919 -3.911 1.00 0.00 N ATOM 22 CA ASN A 2 13.272 8.579 -4.335 1.00 0.00 C ATOM 23 C ASN A 2 13.264 7.155 -4.898 1.00 0.00 C ATOM 24 O ASN A 2 13.488 6.955 -6.090 1.00 0.00 O ATOM 25 CB ASN A 2 12.785 9.525 -5.435 1.00 0.00 C ATOM 26 CG ASN A 2 13.961 10.080 -6.241 1.00 0.00 C ATOM 27 OD1 ASN A 2 14.095 11.275 -6.448 1.00 0.00 O ATOM 28 ND2 ASN A 2 14.802 9.150 -6.682 1.00 0.00 N ATOM 0 H ASN A 2 14.962 9.814 -4.260 1.00 0.00 H new ATOM 0 HA ASN A 2 12.614 8.664 -3.470 1.00 0.00 H new ATOM 0 HB2 ASN A 2 12.102 8.995 -6.099 1.00 0.00 H new ATOM 0 HB3 ASN A 2 12.224 10.347 -4.991 1.00 0.00 H new ATOM 0 HD21 ASN A 2 15.619 9.420 -7.230 1.00 0.00 H new ATOM 0 HD22 ASN A 2 14.630 8.167 -6.473 1.00 0.00 H new ATOM 35 N ALA A 3 13.003 6.205 -4.012 1.00 0.00 N ATOM 36 CA ALA A 3 12.963 4.807 -4.405 1.00 0.00 C ATOM 37 C ALA A 3 11.570 4.472 -4.942 1.00 0.00 C ATOM 38 O ALA A 3 11.427 4.047 -6.087 1.00 0.00 O ATOM 39 CB ALA A 3 13.356 3.930 -3.215 1.00 0.00 C ATOM 0 H ALA A 3 12.817 6.376 -3.024 1.00 0.00 H new ATOM 0 HA ALA A 3 13.679 4.612 -5.203 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.326 2.881 -3.510 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.365 4.187 -2.891 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.658 4.096 -2.394 1.00 0.00 H new ATOM 45 N PRO A 4 10.551 4.683 -4.066 1.00 0.00 N ATOM 46 CA PRO A 4 9.174 4.408 -4.440 1.00 0.00 C ATOM 47 C PRO A 4 8.635 5.489 -5.380 1.00 0.00 C ATOM 48 O PRO A 4 7.902 6.379 -4.952 1.00 0.00 O ATOM 49 CB PRO A 4 8.417 4.333 -3.124 1.00 0.00 C ATOM 50 CG PRO A 4 9.298 5.025 -2.096 1.00 0.00 C ATOM 51 CD PRO A 4 10.682 5.185 -2.702 1.00 0.00 C ATOM 0 HA PRO A 4 9.067 3.478 -4.999 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.448 4.825 -3.202 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.227 3.298 -2.841 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.883 5.997 -1.830 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.348 4.438 -1.179 1.00 0.00 H new ATOM 0 HD2 PRO A 4 11.000 6.228 -2.693 1.00 0.00 H new ATOM 0 HD3 PRO A 4 11.427 4.620 -2.142 1.00 0.00 H new ATOM 59 N PHE A 5 9.019 5.374 -6.642 1.00 0.00 N ATOM 60 CA PHE A 5 8.583 6.329 -7.646 1.00 0.00 C ATOM 61 C PHE A 5 8.433 5.659 -9.014 1.00 0.00 C ATOM 62 O PHE A 5 7.351 5.190 -9.363 1.00 0.00 O ATOM 63 CB PHE A 5 9.664 7.408 -7.736 1.00 0.00 C ATOM 64 CG PHE A 5 9.695 8.361 -6.539 1.00 0.00 C ATOM 65 CD1 PHE A 5 10.178 7.933 -5.342 1.00 0.00 C ATOM 66 CD2 PHE A 5 9.239 9.635 -6.672 1.00 0.00 C ATOM 67 CE1 PHE A 5 10.206 8.816 -4.231 1.00 0.00 C ATOM 68 CE2 PHE A 5 9.267 10.519 -5.562 1.00 0.00 C ATOM 69 CZ PHE A 5 9.750 10.090 -4.364 1.00 0.00 C ATOM 0 H PHE A 5 9.627 4.634 -6.993 1.00 0.00 H new ATOM 0 HA PHE A 5 7.615 6.745 -7.367 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.637 6.926 -7.828 1.00 0.00 H new ATOM 0 HB3 PHE A 5 9.508 7.989 -8.645 1.00 0.00 H new ATOM 0 HD1 PHE A 5 10.540 6.921 -5.237 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.855 9.974 -7.623 1.00 0.00 H new ATOM 0 HE1 PHE A 5 10.589 8.476 -3.280 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.905 11.531 -5.668 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.771 10.762 -3.519 1.00 0.00 H new ATOM 79 N ASP A 6 9.535 5.636 -9.749 1.00 0.00 N ATOM 80 CA ASP A 6 9.540 5.031 -11.070 1.00 0.00 C ATOM 81 C ASP A 6 9.973 3.568 -10.955 1.00 0.00 C ATOM 82 O ASP A 6 10.549 3.011 -11.889 1.00 0.00 O ATOM 83 CB ASP A 6 10.525 5.742 -11.999 1.00 0.00 C ATOM 84 CG ASP A 6 11.961 5.826 -11.477 1.00 0.00 C ATOM 85 OD1 ASP A 6 12.238 5.502 -10.312 1.00 0.00 O ATOM 86 OD2 ASP A 6 12.829 6.251 -12.332 1.00 0.00 O ATOM 0 H ASP A 6 10.430 6.026 -9.455 1.00 0.00 H new ATOM 0 HA ASP A 6 8.534 5.113 -11.481 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.533 5.226 -12.959 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.162 6.753 -12.184 1.00 0.00 H new ATOM 92 N VAL A 7 9.680 2.987 -9.801 1.00 0.00 N ATOM 93 CA VAL A 7 10.031 1.599 -9.551 1.00 0.00 C ATOM 94 C VAL A 7 8.864 0.699 -9.963 1.00 0.00 C ATOM 95 O VAL A 7 7.753 0.845 -9.456 1.00 0.00 O ATOM 96 CB VAL A 7 10.438 1.417 -8.087 1.00 0.00 C ATOM 97 CG1 VAL A 7 11.770 2.112 -7.797 1.00 0.00 C ATOM 98 CG2 VAL A 7 9.340 1.921 -7.147 1.00 0.00 C ATOM 0 H VAL A 7 9.203 3.452 -9.028 1.00 0.00 H new ATOM 0 HA VAL A 7 10.893 1.310 -10.153 1.00 0.00 H new ATOM 0 HB VAL A 7 10.571 0.350 -7.906 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.036 1.967 -6.750 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.548 1.687 -8.431 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.677 3.178 -8.003 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.654 1.780 -6.113 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.161 2.980 -7.331 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.422 1.362 -7.327 1.00 0.00 H new ATOM 108 N GLY A 8 9.157 -0.212 -10.880 1.00 0.00 N ATOM 109 CA GLY A 8 8.145 -1.135 -11.366 1.00 0.00 C ATOM 110 C GLY A 8 7.712 -0.774 -12.789 1.00 0.00 C ATOM 111 O GLY A 8 6.779 -1.368 -13.327 1.00 0.00 O ATOM 0 H GLY A 8 10.080 -0.331 -11.299 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.537 -2.152 -11.348 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.280 -1.115 -10.703 1.00 0.00 H new ATOM 115 N ILE A 9 8.410 0.200 -13.357 1.00 0.00 N ATOM 116 CA ILE A 9 8.108 0.647 -14.706 1.00 0.00 C ATOM 117 C ILE A 9 8.483 -0.454 -15.699 1.00 0.00 C ATOM 118 O ILE A 9 8.029 -0.445 -16.842 1.00 0.00 O ATOM 119 CB ILE A 9 8.787 1.989 -14.989 1.00 0.00 C ATOM 120 CG1 ILE A 9 7.771 3.132 -14.969 1.00 0.00 C ATOM 121 CG2 ILE A 9 9.569 1.940 -16.303 1.00 0.00 C ATOM 122 CD1 ILE A 9 7.503 3.653 -16.383 1.00 0.00 C ATOM 0 H ILE A 9 9.183 0.691 -12.907 1.00 0.00 H new ATOM 0 HA ILE A 9 7.039 0.827 -14.818 1.00 0.00 H new ATOM 0 HB ILE A 9 9.506 2.184 -14.193 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.839 2.787 -14.522 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.143 3.943 -14.343 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.042 2.906 -16.481 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.335 1.167 -16.242 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.888 1.713 -17.123 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.777 4.465 -16.340 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.433 4.020 -16.818 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.108 2.846 -16.999 1.00 0.00 H new ATOM 134 N LYS A 10 9.310 -1.377 -15.227 1.00 0.00 N ATOM 135 CA LYS A 10 9.751 -2.482 -16.061 1.00 0.00 C ATOM 136 C LYS A 10 8.561 -3.022 -16.856 1.00 0.00 C ATOM 137 O LYS A 10 8.711 -3.423 -18.010 1.00 0.00 O ATOM 138 CB LYS A 10 10.456 -3.543 -15.213 1.00 0.00 C ATOM 139 CG LYS A 10 11.623 -2.935 -14.433 1.00 0.00 C ATOM 140 CD LYS A 10 12.548 -2.141 -15.358 1.00 0.00 C ATOM 141 CE LYS A 10 12.195 -0.653 -15.340 1.00 0.00 C ATOM 142 NZ LYS A 10 12.001 -0.183 -13.949 1.00 0.00 N ATOM 0 H LYS A 10 9.685 -1.382 -14.279 1.00 0.00 H new ATOM 0 HA LYS A 10 10.491 -2.142 -16.786 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.744 -3.991 -14.519 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.822 -4.344 -15.856 1.00 0.00 H new ATOM 0 HG2 LYS A 10 11.240 -2.282 -13.649 1.00 0.00 H new ATOM 0 HG3 LYS A 10 12.188 -3.727 -13.941 1.00 0.00 H new ATOM 0 HD2 LYS A 10 13.584 -2.277 -15.046 1.00 0.00 H new ATOM 0 HD3 LYS A 10 12.468 -2.525 -16.375 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.990 -0.079 -15.817 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.287 -0.482 -15.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.359 0.789 -13.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.988 -0.203 -13.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.520 -0.805 -13.297 1.00 0.00 H new ATOM 155 N LEU A 11 7.405 -3.015 -16.209 1.00 0.00 N ATOM 156 CA LEU A 11 6.190 -3.500 -16.842 1.00 0.00 C ATOM 157 C LEU A 11 5.142 -2.385 -16.844 1.00 0.00 C ATOM 158 O LEU A 11 3.973 -2.627 -16.547 1.00 0.00 O ATOM 159 CB LEU A 11 5.714 -4.791 -16.173 1.00 0.00 C ATOM 160 CG LEU A 11 6.795 -5.626 -15.483 1.00 0.00 C ATOM 161 CD1 LEU A 11 8.046 -5.733 -16.358 1.00 0.00 C ATOM 162 CD2 LEU A 11 7.114 -5.072 -14.093 1.00 0.00 C ATOM 0 H LEU A 11 7.284 -2.681 -15.253 1.00 0.00 H new ATOM 0 HA LEU A 11 6.381 -3.761 -17.883 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.954 -4.536 -15.435 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.230 -5.411 -16.928 1.00 0.00 H new ATOM 0 HG LEU A 11 6.410 -6.636 -15.345 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.799 -6.331 -15.845 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.788 -6.208 -17.305 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.443 -4.736 -16.549 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.885 -5.684 -13.625 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.471 -4.046 -14.183 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.214 -5.091 -13.479 1.00 0.00 H new ATOM 174 N SER A 12 5.598 -1.188 -17.182 1.00 0.00 N ATOM 175 CA SER A 12 4.714 -0.035 -17.226 1.00 0.00 C ATOM 176 C SER A 12 3.607 -0.264 -18.257 1.00 0.00 C ATOM 177 O SER A 12 2.429 -0.322 -17.906 1.00 0.00 O ATOM 178 CB SER A 12 5.490 1.241 -17.556 1.00 0.00 C ATOM 179 OG SER A 12 4.710 2.158 -18.318 1.00 0.00 O ATOM 0 H SER A 12 6.568 -0.991 -17.428 1.00 0.00 H new ATOM 0 HA SER A 12 4.265 0.090 -16.241 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.811 1.720 -16.631 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.392 0.983 -18.111 1.00 0.00 H new ATOM 0 HG SER A 12 5.240 2.960 -18.507 1.00 0.00 H new ATOM 185 N GLY A 13 4.023 -0.389 -19.509 1.00 0.00 N ATOM 186 CA GLY A 13 3.081 -0.610 -20.592 1.00 0.00 C ATOM 187 C GLY A 13 2.205 -1.834 -20.316 1.00 0.00 C ATOM 188 O GLY A 13 1.193 -2.040 -20.983 1.00 0.00 O ATOM 0 H GLY A 13 5.000 -0.341 -19.797 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.452 0.271 -20.717 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.623 -0.750 -21.527 1.00 0.00 H new ATOM 192 N ALA A 14 2.627 -2.613 -19.331 1.00 0.00 N ATOM 193 CA ALA A 14 1.894 -3.812 -18.958 1.00 0.00 C ATOM 194 C ALA A 14 1.087 -3.535 -17.688 1.00 0.00 C ATOM 195 O ALA A 14 0.045 -4.150 -17.464 1.00 0.00 O ATOM 196 CB ALA A 14 2.871 -4.975 -18.787 1.00 0.00 C ATOM 0 H ALA A 14 3.467 -2.438 -18.780 1.00 0.00 H new ATOM 0 HA ALA A 14 1.190 -4.092 -19.742 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.321 -5.874 -18.507 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.398 -5.149 -19.725 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.592 -4.733 -18.006 1.00 0.00 H new ATOM 202 N GLN A 15 1.599 -2.610 -16.890 1.00 0.00 N ATOM 203 CA GLN A 15 0.939 -2.245 -15.647 1.00 0.00 C ATOM 204 C GLN A 15 -0.132 -1.183 -15.907 1.00 0.00 C ATOM 205 O GLN A 15 -0.417 -0.358 -15.040 1.00 0.00 O ATOM 206 CB GLN A 15 1.953 -1.758 -14.610 1.00 0.00 C ATOM 207 CG GLN A 15 2.249 -0.268 -14.791 1.00 0.00 C ATOM 208 CD GLN A 15 3.483 0.146 -13.987 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.482 1.128 -13.261 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.532 -0.654 -14.154 1.00 0.00 N ATOM 0 H GLN A 15 2.463 -2.102 -17.079 1.00 0.00 H new ATOM 0 HA GLN A 15 0.453 -3.133 -15.242 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.567 -1.936 -13.607 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.876 -2.330 -14.702 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.409 -0.051 -15.847 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.388 0.319 -14.471 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.465 -1.459 -14.777 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.403 -0.462 -13.659 1.00 0.00 H new ATOM 219 N TYR A 16 -0.697 -1.239 -17.105 1.00 0.00 N ATOM 220 CA TYR A 16 -1.730 -0.292 -17.489 1.00 0.00 C ATOM 221 C TYR A 16 -2.872 -0.284 -16.472 1.00 0.00 C ATOM 222 O TYR A 16 -3.504 -1.312 -16.233 1.00 0.00 O ATOM 223 CB TYR A 16 -2.267 -0.779 -18.836 1.00 0.00 C ATOM 224 CG TYR A 16 -3.061 -2.084 -18.755 1.00 0.00 C ATOM 225 CD1 TYR A 16 -2.412 -3.296 -18.875 1.00 0.00 C ATOM 226 CD2 TYR A 16 -4.428 -2.049 -18.563 1.00 0.00 C ATOM 227 CE1 TYR A 16 -3.159 -4.524 -18.798 1.00 0.00 C ATOM 228 CE2 TYR A 16 -5.175 -3.278 -18.486 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.504 -4.455 -18.607 1.00 0.00 C ATOM 230 OH TYR A 16 -5.210 -5.615 -18.535 1.00 0.00 O ATOM 0 H TYR A 16 -0.459 -1.925 -17.821 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.325 0.719 -17.540 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.904 -0.004 -19.263 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.430 -0.917 -19.521 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.343 -3.323 -19.027 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.937 -1.101 -18.471 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.663 -5.479 -18.890 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.244 -3.265 -18.335 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.159 -5.412 -18.396 1.00 0.00 H new ATOM 240 N GLN A 17 -3.103 0.888 -15.898 1.00 0.00 N ATOM 241 CA GLN A 17 -4.158 1.044 -14.911 1.00 0.00 C ATOM 242 C GLN A 17 -4.191 -0.164 -13.974 1.00 0.00 C ATOM 243 O GLN A 17 -5.228 -0.474 -13.392 1.00 0.00 O ATOM 244 CB GLN A 17 -5.514 1.251 -15.588 1.00 0.00 C ATOM 245 CG GLN A 17 -6.242 -0.082 -15.776 1.00 0.00 C ATOM 246 CD GLN A 17 -7.044 -0.089 -17.079 1.00 0.00 C ATOM 247 OE1 GLN A 17 -6.714 0.578 -18.045 1.00 0.00 O ATOM 248 NE2 GLN A 17 -8.114 -0.879 -17.051 1.00 0.00 N ATOM 0 H GLN A 17 -2.577 1.739 -16.098 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.946 1.933 -14.317 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.126 1.922 -14.986 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.372 1.731 -16.556 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.519 -0.897 -15.785 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.910 -0.258 -14.933 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.333 -1.411 -16.209 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.715 -0.953 -17.872 1.00 0.00 H new ATOM 257 N GLN A 18 -3.042 -0.814 -13.857 1.00 0.00 N ATOM 258 CA GLN A 18 -2.927 -1.981 -13.001 1.00 0.00 C ATOM 259 C GLN A 18 -3.115 -1.585 -11.534 1.00 0.00 C ATOM 260 O GLN A 18 -3.181 -2.446 -10.659 1.00 0.00 O ATOM 261 CB GLN A 18 -1.583 -2.684 -13.209 1.00 0.00 C ATOM 262 CG GLN A 18 -1.785 -4.105 -13.741 1.00 0.00 C ATOM 263 CD GLN A 18 -2.718 -4.904 -12.829 1.00 0.00 C ATOM 264 OE1 GLN A 18 -2.755 -4.723 -11.623 1.00 0.00 O ATOM 265 NE2 GLN A 18 -3.469 -5.796 -13.470 1.00 0.00 N ATOM 0 H GLN A 18 -2.183 -0.554 -14.341 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.715 -2.684 -13.272 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.974 -2.113 -13.909 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.037 -2.719 -12.266 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.201 -4.065 -14.748 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.822 -4.610 -13.814 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.389 -5.897 -14.482 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.125 -6.379 -12.950 1.00 0.00 H new ATOM 274 N HIS A 19 -3.196 -0.281 -11.313 1.00 0.00 N ATOM 275 CA HIS A 19 -3.376 0.239 -9.969 1.00 0.00 C ATOM 276 C HIS A 19 -2.524 -0.567 -8.987 1.00 0.00 C ATOM 277 O HIS A 19 -2.972 -0.888 -7.888 1.00 0.00 O ATOM 278 CB HIS A 19 -4.858 0.262 -9.588 1.00 0.00 C ATOM 279 CG HIS A 19 -5.330 -0.989 -8.887 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.685 -1.010 -7.549 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.504 -2.261 -9.351 1.00 0.00 C ATOM 282 CE1 HIS A 19 -6.052 -2.243 -7.233 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.939 -3.016 -8.350 1.00 0.00 N ATOM 0 H HIS A 19 -3.140 0.430 -12.042 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.034 1.273 -9.928 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.044 1.120 -8.942 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.453 0.407 -10.490 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.319 -2.596 -10.361 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.383 -2.577 -6.261 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.154 -4.012 -8.407 1.00 0.00 H new ATOM 291 N GLY A 20 -1.309 -0.873 -9.421 1.00 0.00 N ATOM 292 CA GLY A 20 -0.390 -1.638 -8.594 1.00 0.00 C ATOM 293 C GLY A 20 0.997 -0.993 -8.578 1.00 0.00 C ATOM 294 O GLY A 20 1.524 -0.671 -7.514 1.00 0.00 O ATOM 0 H GLY A 20 -0.940 -0.605 -10.334 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.777 -1.702 -7.577 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.317 -2.658 -8.972 1.00 0.00 H new ATOM 298 N ARG A 21 1.551 -0.826 -9.770 1.00 0.00 N ATOM 299 CA ARG A 21 2.866 -0.226 -9.906 1.00 0.00 C ATOM 300 C ARG A 21 2.750 1.297 -9.998 1.00 0.00 C ATOM 301 O ARG A 21 3.032 2.004 -9.032 1.00 0.00 O ATOM 302 CB ARG A 21 3.585 -0.750 -11.152 1.00 0.00 C ATOM 303 CG ARG A 21 4.397 -2.006 -10.828 1.00 0.00 C ATOM 304 CD ARG A 21 3.572 -2.996 -10.003 1.00 0.00 C ATOM 305 NE ARG A 21 2.284 -3.269 -10.680 1.00 0.00 N ATOM 306 CZ ARG A 21 1.511 -4.346 -10.429 1.00 0.00 C ATOM 307 NH1 ARG A 21 1.890 -5.262 -9.512 1.00 0.00 N ATOM 308 NH2 ARG A 21 0.380 -4.491 -11.093 1.00 0.00 N ATOM 0 H ARG A 21 1.112 -1.096 -10.650 1.00 0.00 H new ATOM 0 HA ARG A 21 3.445 -0.497 -9.023 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.855 -0.975 -11.930 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.245 0.022 -11.547 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.723 -2.481 -11.753 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.296 -1.730 -10.278 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.128 -3.925 -9.872 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.390 -2.590 -9.008 1.00 0.00 H new ATOM 0 HE ARG A 21 1.961 -2.601 -11.380 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.766 -5.142 -9.004 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.300 -6.074 -9.328 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.102 -3.795 -11.784 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.216 -5.300 -10.915 1.00 0.00 H new ATOM 321 N ALA A 22 2.333 1.757 -11.169 1.00 0.00 N ATOM 322 CA ALA A 22 2.175 3.184 -11.398 1.00 0.00 C ATOM 323 C ALA A 22 0.888 3.664 -10.725 1.00 0.00 C ATOM 324 O ALA A 22 0.631 4.866 -10.656 1.00 0.00 O ATOM 325 CB ALA A 22 2.184 3.462 -12.903 1.00 0.00 C ATOM 0 H ALA A 22 2.100 1.168 -11.968 1.00 0.00 H new ATOM 0 HA ALA A 22 3.004 3.738 -10.958 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.066 4.532 -13.076 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.130 3.128 -13.329 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.363 2.925 -13.377 1.00 0.00 H new ATOM 331 N LEU A 23 0.114 2.702 -10.246 1.00 0.00 N ATOM 332 CA LEU A 23 -1.140 3.013 -9.580 1.00 0.00 C ATOM 333 C LEU A 23 -2.183 3.410 -10.626 1.00 0.00 C ATOM 334 O LEU A 23 -2.980 4.319 -10.400 1.00 0.00 O ATOM 335 CB LEU A 23 -0.923 4.071 -8.496 1.00 0.00 C ATOM 336 CG LEU A 23 -1.175 3.618 -7.056 1.00 0.00 C ATOM 337 CD1 LEU A 23 -0.069 4.115 -6.123 1.00 0.00 C ATOM 338 CD2 LEU A 23 -2.564 4.050 -6.580 1.00 0.00 C ATOM 0 H LEU A 23 0.330 1.707 -10.305 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.525 2.134 -9.063 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.103 4.431 -8.568 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.574 4.919 -8.708 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.151 2.529 -7.032 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.273 3.779 -5.106 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.891 3.716 -6.452 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.036 5.204 -6.146 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.717 3.716 -5.554 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.642 5.136 -6.623 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.324 3.606 -7.224 1.00 0.00 H new HETATM 350 N NH2 A 224 -2.145 2.708 -11.750 1.00 0.00 N TER 353 NH2 A 224