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 1 PHE N :NH3+ -179:sc= -0.0371 (180deg=-0.0371) USER MOD Set 1.2: A 2 ASN : amide:sc= -3.18! K(o=-3.2!,f=-0.29) USER MOD Single : A 10 LYS NZ :NH3+ -139:sc= -1.04 (180deg=-3.25!) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0384 USER MOD Single : A 15 GLN : amide:sc= -0.814 X(o=-0.81,f=-1) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -5.39! C(o=-5.4!,f=-7!) USER MOD Single : A 18 GLN : amide:sc= -5.4! C(o=-5.4!,f=-7.4!) USER MOD Single : A 19 HIS : no HD1:sc= -3.92! K(o=-3.9!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 6.530 1.546 4.775 1.00 0.00 N ATOM 2 CA PHE A 1 6.606 0.407 5.673 1.00 0.00 C ATOM 3 C PHE A 1 6.416 -0.906 4.911 1.00 0.00 C ATOM 4 O PHE A 1 6.430 -1.981 5.507 1.00 0.00 O ATOM 5 CB PHE A 1 5.473 0.561 6.689 1.00 0.00 C ATOM 6 CG PHE A 1 5.459 -0.517 7.774 1.00 0.00 C ATOM 7 CD1 PHE A 1 6.629 -1.016 8.253 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.274 -0.976 8.260 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.616 -2.017 9.260 1.00 0.00 C ATOM 10 CE2 PHE A 1 4.260 -1.977 9.268 1.00 0.00 C ATOM 11 CZ PHE A 1 5.432 -2.476 9.746 1.00 0.00 C ATOM 0 H1 PHE A 1 6.679 2.423 5.314 1.00 0.00 H new ATOM 0 H2 PHE A 1 7.264 1.460 4.043 1.00 0.00 H new ATOM 0 H3 PHE A 1 5.593 1.571 4.325 1.00 0.00 H new ATOM 0 HA PHE A 1 7.583 0.379 6.155 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.555 1.539 7.164 1.00 0.00 H new ATOM 0 HB3 PHE A 1 4.520 0.542 6.160 1.00 0.00 H new ATOM 0 HD1 PHE A 1 7.569 -0.651 7.867 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.344 -0.579 7.880 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.546 -2.414 9.640 1.00 0.00 H new ATOM 0 HE2 PHE A 1 3.320 -2.342 9.655 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.422 -3.237 10.512 1.00 0.00 H new ATOM 21 N ASN A 2 6.242 -0.775 3.604 1.00 0.00 N ATOM 22 CA ASN A 2 6.049 -1.937 2.755 1.00 0.00 C ATOM 23 C ASN A 2 7.364 -2.272 2.050 1.00 0.00 C ATOM 24 O ASN A 2 7.915 -1.443 1.326 1.00 0.00 O ATOM 25 CB ASN A 2 4.993 -1.665 1.681 1.00 0.00 C ATOM 26 CG ASN A 2 5.041 -0.206 1.222 1.00 0.00 C ATOM 27 OD1 ASN A 2 5.409 0.107 0.102 1.00 0.00 O ATOM 28 ND2 ASN A 2 4.649 0.665 2.147 1.00 0.00 N ATOM 0 H ASN A 2 6.231 0.119 3.113 1.00 0.00 H new ATOM 0 HA ASN A 2 5.719 -2.763 3.384 1.00 0.00 H new ATOM 0 HB2 ASN A 2 5.158 -2.324 0.828 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.002 -1.894 2.074 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.644 1.663 1.938 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.353 0.335 3.066 1.00 0.00 H new ATOM 35 N ALA A 3 7.831 -3.489 2.284 1.00 0.00 N ATOM 36 CA ALA A 3 9.072 -3.945 1.680 1.00 0.00 C ATOM 37 C ALA A 3 9.066 -3.601 0.190 1.00 0.00 C ATOM 38 O ALA A 3 10.002 -2.983 -0.313 1.00 0.00 O ATOM 39 CB ALA A 3 9.243 -5.444 1.933 1.00 0.00 C ATOM 0 H ALA A 3 7.372 -4.174 2.884 1.00 0.00 H new ATOM 0 HA ALA A 3 9.926 -3.440 2.131 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.174 -5.786 1.480 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.272 -5.631 3.006 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.405 -5.985 1.493 1.00 0.00 H new ATOM 45 N PRO A 4 7.970 -4.029 -0.493 1.00 0.00 N ATOM 46 CA PRO A 4 7.828 -3.773 -1.917 1.00 0.00 C ATOM 47 C PRO A 4 7.463 -2.311 -2.177 1.00 0.00 C ATOM 48 O PRO A 4 6.299 -1.991 -2.411 1.00 0.00 O ATOM 49 CB PRO A 4 6.758 -4.745 -2.386 1.00 0.00 C ATOM 50 CG PRO A 4 6.014 -5.182 -1.136 1.00 0.00 C ATOM 51 CD PRO A 4 6.840 -4.765 0.069 1.00 0.00 C ATOM 0 HA PRO A 4 8.756 -3.927 -2.467 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.082 -4.269 -3.096 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.203 -5.600 -2.894 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.027 -4.722 -1.099 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.863 -6.261 -1.140 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.260 -4.141 0.750 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.176 -5.632 0.638 1.00 0.00 H new ATOM 59 N PHE A 5 8.479 -1.463 -2.128 1.00 0.00 N ATOM 60 CA PHE A 5 8.280 -0.041 -2.356 1.00 0.00 C ATOM 61 C PHE A 5 8.221 0.270 -3.853 1.00 0.00 C ATOM 62 O PHE A 5 7.143 0.282 -4.447 1.00 0.00 O ATOM 63 CB PHE A 5 9.480 0.683 -1.744 1.00 0.00 C ATOM 64 CG PHE A 5 9.432 0.785 -0.219 1.00 0.00 C ATOM 65 CD1 PHE A 5 8.608 1.688 0.377 1.00 0.00 C ATOM 66 CD2 PHE A 5 10.216 -0.025 0.543 1.00 0.00 C ATOM 67 CE1 PHE A 5 8.563 1.783 1.793 1.00 0.00 C ATOM 68 CE2 PHE A 5 10.171 0.070 1.959 1.00 0.00 C ATOM 69 CZ PHE A 5 9.346 0.972 2.555 1.00 0.00 C ATOM 0 H PHE A 5 9.443 -1.733 -1.934 1.00 0.00 H new ATOM 0 HA PHE A 5 7.340 0.280 -1.907 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.393 0.163 -2.035 1.00 0.00 H new ATOM 0 HB3 PHE A 5 9.538 1.687 -2.164 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.987 2.333 -0.227 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.873 -0.740 0.071 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.907 2.499 2.265 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.792 -0.574 2.563 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.312 1.045 3.632 1.00 0.00 H new ATOM 79 N ASP A 6 9.393 0.515 -4.421 1.00 0.00 N ATOM 80 CA ASP A 6 9.489 0.826 -5.837 1.00 0.00 C ATOM 81 C ASP A 6 9.813 -0.452 -6.615 1.00 0.00 C ATOM 82 O ASP A 6 9.828 -0.446 -7.844 1.00 0.00 O ATOM 83 CB ASP A 6 10.603 1.838 -6.105 1.00 0.00 C ATOM 84 CG ASP A 6 10.425 3.193 -5.416 1.00 0.00 C ATOM 85 OD1 ASP A 6 10.337 3.275 -4.182 1.00 0.00 O ATOM 86 OD2 ASP A 6 10.379 4.207 -6.212 1.00 0.00 O ATOM 0 H ASP A 6 10.285 0.504 -3.926 1.00 0.00 H new ATOM 0 HA ASP A 6 8.535 1.248 -6.154 1.00 0.00 H new ATOM 0 HB2 ASP A 6 11.551 1.406 -5.784 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.675 2.001 -7.180 1.00 0.00 H new ATOM 92 N VAL A 7 10.065 -1.515 -5.865 1.00 0.00 N ATOM 93 CA VAL A 7 10.388 -2.796 -6.469 1.00 0.00 C ATOM 94 C VAL A 7 9.129 -3.387 -7.107 1.00 0.00 C ATOM 95 O VAL A 7 8.094 -3.505 -6.453 1.00 0.00 O ATOM 96 CB VAL A 7 11.021 -3.721 -5.427 1.00 0.00 C ATOM 97 CG1 VAL A 7 12.250 -3.071 -4.791 1.00 0.00 C ATOM 98 CG2 VAL A 7 9.999 -4.123 -4.360 1.00 0.00 C ATOM 0 H VAL A 7 10.052 -1.515 -4.845 1.00 0.00 H new ATOM 0 HA VAL A 7 11.125 -2.669 -7.262 1.00 0.00 H new ATOM 0 HB VAL A 7 11.348 -4.627 -5.937 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.680 -3.750 -4.054 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.989 -2.857 -5.563 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.958 -2.142 -4.301 1.00 0.00 H new ATOM 0 HG21 VAL A 7 10.473 -4.780 -3.631 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.628 -3.230 -3.856 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.167 -4.645 -4.832 1.00 0.00 H new ATOM 108 N GLY A 8 9.258 -3.741 -8.377 1.00 0.00 N ATOM 109 CA GLY A 8 8.144 -4.316 -9.112 1.00 0.00 C ATOM 110 C GLY A 8 7.506 -3.280 -10.039 1.00 0.00 C ATOM 111 O GLY A 8 6.301 -3.317 -10.279 1.00 0.00 O ATOM 0 H GLY A 8 10.118 -3.641 -8.916 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.491 -5.168 -9.697 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.397 -4.692 -8.412 1.00 0.00 H new ATOM 115 N ILE A 9 8.343 -2.382 -10.536 1.00 0.00 N ATOM 116 CA ILE A 9 7.877 -1.338 -11.432 1.00 0.00 C ATOM 117 C ILE A 9 8.502 -1.540 -12.814 1.00 0.00 C ATOM 118 O ILE A 9 8.296 -0.731 -13.716 1.00 0.00 O ATOM 119 CB ILE A 9 8.145 0.043 -10.832 1.00 0.00 C ATOM 120 CG1 ILE A 9 6.884 0.611 -10.176 1.00 0.00 C ATOM 121 CG2 ILE A 9 8.723 0.995 -11.881 1.00 0.00 C ATOM 122 CD1 ILE A 9 6.942 0.462 -8.654 1.00 0.00 C ATOM 0 H ILE A 9 9.343 -2.356 -10.335 1.00 0.00 H new ATOM 0 HA ILE A 9 6.796 -1.400 -11.559 1.00 0.00 H new ATOM 0 HB ILE A 9 8.895 -0.066 -10.048 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.776 1.664 -10.438 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.005 0.095 -10.562 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.904 1.970 -11.428 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.662 0.591 -12.261 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.016 1.103 -12.703 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.034 0.874 -8.213 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.025 -0.593 -8.395 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.808 1.000 -8.269 1.00 0.00 H new ATOM 134 N LYS A 10 9.255 -2.625 -12.934 1.00 0.00 N ATOM 135 CA LYS A 10 9.912 -2.943 -14.190 1.00 0.00 C ATOM 136 C LYS A 10 8.909 -2.798 -15.337 1.00 0.00 C ATOM 137 O LYS A 10 9.270 -2.369 -16.431 1.00 0.00 O ATOM 138 CB LYS A 10 10.567 -4.324 -14.117 1.00 0.00 C ATOM 139 CG LYS A 10 9.574 -5.376 -13.618 1.00 0.00 C ATOM 140 CD LYS A 10 9.939 -5.848 -12.209 1.00 0.00 C ATOM 141 CE LYS A 10 8.762 -6.572 -11.551 1.00 0.00 C ATOM 142 NZ LYS A 10 8.365 -7.752 -12.353 1.00 0.00 N ATOM 0 H LYS A 10 9.424 -3.294 -12.182 1.00 0.00 H new ATOM 0 HA LYS A 10 10.723 -2.241 -14.384 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.938 -4.607 -15.102 1.00 0.00 H new ATOM 0 HB3 LYS A 10 11.429 -4.287 -13.451 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.567 -4.959 -13.616 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.566 -6.226 -14.300 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.800 -6.515 -12.257 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.231 -4.993 -11.599 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.037 -6.885 -10.544 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.917 -5.890 -11.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.328 -7.817 -12.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.736 -7.656 -13.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.752 -8.614 -11.918 1.00 0.00 H new ATOM 155 N LEU A 11 7.669 -3.164 -15.046 1.00 0.00 N ATOM 156 CA LEU A 11 6.612 -3.081 -16.039 1.00 0.00 C ATOM 157 C LEU A 11 5.433 -2.297 -15.457 1.00 0.00 C ATOM 158 O LEU A 11 4.295 -2.762 -15.496 1.00 0.00 O ATOM 159 CB LEU A 11 6.235 -4.476 -16.538 1.00 0.00 C ATOM 160 CG LEU A 11 5.923 -5.515 -15.459 1.00 0.00 C ATOM 161 CD1 LEU A 11 7.189 -6.261 -15.034 1.00 0.00 C ATOM 162 CD2 LEU A 11 5.210 -4.871 -14.269 1.00 0.00 C ATOM 0 H LEU A 11 7.373 -3.519 -14.137 1.00 0.00 H new ATOM 0 HA LEU A 11 6.957 -2.536 -16.918 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.365 -4.384 -17.188 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.053 -4.854 -17.152 1.00 0.00 H new ATOM 0 HG LEU A 11 5.242 -6.253 -15.882 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.939 -6.993 -14.266 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.618 -6.771 -15.897 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.913 -5.551 -14.636 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.000 -5.631 -13.516 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.847 -4.099 -13.837 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.274 -4.423 -14.604 1.00 0.00 H new ATOM 174 N SER A 12 5.747 -1.121 -14.932 1.00 0.00 N ATOM 175 CA SER A 12 4.728 -0.269 -14.343 1.00 0.00 C ATOM 176 C SER A 12 3.926 0.426 -15.446 1.00 0.00 C ATOM 177 O SER A 12 2.724 0.204 -15.577 1.00 0.00 O ATOM 178 CB SER A 12 5.351 0.767 -13.406 1.00 0.00 C ATOM 179 OG SER A 12 4.581 1.965 -13.347 1.00 0.00 O ATOM 0 H SER A 12 6.692 -0.739 -14.902 1.00 0.00 H new ATOM 0 HA SER A 12 4.057 -0.894 -13.754 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.440 0.344 -12.406 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.360 1.001 -13.744 1.00 0.00 H new ATOM 0 HG SER A 12 5.011 2.601 -12.737 1.00 0.00 H new ATOM 185 N GLY A 13 4.625 1.253 -16.210 1.00 0.00 N ATOM 186 CA GLY A 13 3.994 1.982 -17.296 1.00 0.00 C ATOM 187 C GLY A 13 3.329 1.023 -18.286 1.00 0.00 C ATOM 188 O GLY A 13 2.444 1.421 -19.043 1.00 0.00 O ATOM 0 H GLY A 13 5.623 1.434 -16.098 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.250 2.669 -16.894 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.739 2.587 -17.814 1.00 0.00 H new ATOM 192 N ALA A 14 3.780 -0.222 -18.249 1.00 0.00 N ATOM 193 CA ALA A 14 3.240 -1.241 -19.133 1.00 0.00 C ATOM 194 C ALA A 14 1.914 -1.751 -18.566 1.00 0.00 C ATOM 195 O ALA A 14 0.858 -1.541 -19.161 1.00 0.00 O ATOM 196 CB ALA A 14 4.268 -2.360 -19.310 1.00 0.00 C ATOM 0 H ALA A 14 4.514 -0.549 -17.620 1.00 0.00 H new ATOM 0 HA ALA A 14 3.038 -0.825 -20.120 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.863 -3.125 -19.973 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.181 -1.950 -19.743 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.494 -2.803 -18.340 1.00 0.00 H new ATOM 202 N GLN A 15 2.012 -2.413 -17.422 1.00 0.00 N ATOM 203 CA GLN A 15 0.833 -2.955 -16.767 1.00 0.00 C ATOM 204 C GLN A 15 -0.365 -2.026 -16.977 1.00 0.00 C ATOM 205 O GLN A 15 -1.482 -2.489 -17.203 1.00 0.00 O ATOM 206 CB GLN A 15 1.091 -3.188 -15.278 1.00 0.00 C ATOM 207 CG GLN A 15 0.382 -4.455 -14.792 1.00 0.00 C ATOM 208 CD GLN A 15 0.810 -5.673 -15.612 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.088 -6.166 -16.463 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.023 -6.129 -15.311 1.00 0.00 N ATOM 0 H GLN A 15 2.890 -2.586 -16.932 1.00 0.00 H new ATOM 0 HA GLN A 15 0.603 -3.921 -17.217 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.163 -3.275 -15.100 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.742 -2.329 -14.706 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.610 -4.623 -13.739 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.697 -4.323 -14.867 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.576 -5.669 -14.587 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.400 -6.938 -15.804 1.00 0.00 H new ATOM 219 N TYR A 16 -0.092 -0.732 -16.895 1.00 0.00 N ATOM 220 CA TYR A 16 -1.132 0.265 -17.072 1.00 0.00 C ATOM 221 C TYR A 16 -2.321 -0.011 -16.149 1.00 0.00 C ATOM 222 O TYR A 16 -2.675 -1.166 -15.917 1.00 0.00 O ATOM 223 CB TYR A 16 -1.592 0.142 -18.527 1.00 0.00 C ATOM 224 CG TYR A 16 -2.458 -1.089 -18.803 1.00 0.00 C ATOM 225 CD1 TYR A 16 -3.714 -1.188 -18.241 1.00 0.00 C ATOM 226 CD2 TYR A 16 -1.982 -2.099 -19.614 1.00 0.00 C ATOM 227 CE1 TYR A 16 -4.529 -2.347 -18.500 1.00 0.00 C ATOM 228 CE2 TYR A 16 -2.798 -3.257 -19.874 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.031 -3.324 -19.304 1.00 0.00 C ATOM 230 OH TYR A 16 -4.801 -4.417 -19.550 1.00 0.00 O ATOM 0 H TYR A 16 0.836 -0.352 -16.708 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.753 1.259 -16.836 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.153 1.037 -18.797 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.715 0.109 -19.173 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.086 -0.397 -17.607 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.998 -2.021 -20.053 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.513 -2.438 -18.065 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.439 -4.054 -20.508 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.318 -5.031 -20.141 1.00 0.00 H new ATOM 240 N GLN A 17 -2.903 1.067 -15.649 1.00 0.00 N ATOM 241 CA GLN A 17 -4.044 0.956 -14.756 1.00 0.00 C ATOM 242 C GLN A 17 -3.931 -0.311 -13.906 1.00 0.00 C ATOM 243 O GLN A 17 -4.939 -0.933 -13.573 1.00 0.00 O ATOM 244 CB GLN A 17 -5.358 0.973 -15.540 1.00 0.00 C ATOM 245 CG GLN A 17 -5.783 -0.444 -15.931 1.00 0.00 C ATOM 246 CD GLN A 17 -6.492 -0.450 -17.286 1.00 0.00 C ATOM 247 OE1 GLN A 17 -6.120 0.248 -18.214 1.00 0.00 O ATOM 248 NE2 GLN A 17 -7.534 -1.275 -17.347 1.00 0.00 N ATOM 0 H GLN A 17 -2.606 2.023 -15.845 1.00 0.00 H new ATOM 0 HA GLN A 17 -4.044 1.819 -14.090 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.139 1.437 -14.938 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.243 1.582 -16.437 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.907 -1.092 -15.972 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.446 -0.852 -15.168 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.792 -1.832 -16.532 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.075 -1.351 -18.209 1.00 0.00 H new ATOM 257 N GLN A 18 -2.694 -0.656 -13.577 1.00 0.00 N ATOM 258 CA GLN A 18 -2.436 -1.836 -12.772 1.00 0.00 C ATOM 259 C GLN A 18 -2.817 -1.579 -11.313 1.00 0.00 C ATOM 260 O GLN A 18 -2.717 -2.472 -10.474 1.00 0.00 O ATOM 261 CB GLN A 18 -0.973 -2.270 -12.887 1.00 0.00 C ATOM 262 CG GLN A 18 -0.663 -3.420 -11.927 1.00 0.00 C ATOM 263 CD GLN A 18 -1.638 -4.582 -12.131 1.00 0.00 C ATOM 264 OE1 GLN A 18 -2.114 -4.841 -13.224 1.00 0.00 O ATOM 265 NE2 GLN A 18 -1.907 -5.264 -11.021 1.00 0.00 N ATOM 0 H GLN A 18 -1.860 -0.138 -13.854 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.054 -2.650 -13.150 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.762 -2.579 -13.911 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.321 -1.424 -12.669 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.359 -3.766 -12.085 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.724 -3.066 -10.898 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.473 -4.993 -10.138 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.547 -6.058 -11.053 1.00 0.00 H new ATOM 274 N HIS A 19 -3.247 -0.352 -11.055 1.00 0.00 N ATOM 275 CA HIS A 19 -3.644 0.035 -9.711 1.00 0.00 C ATOM 276 C HIS A 19 -2.743 -0.660 -8.690 1.00 0.00 C ATOM 277 O HIS A 19 -3.211 -1.096 -7.638 1.00 0.00 O ATOM 278 CB HIS A 19 -5.130 -0.248 -9.482 1.00 0.00 C ATOM 279 CG HIS A 19 -5.430 -1.673 -9.085 1.00 0.00 C ATOM 280 ND1 HIS A 19 -6.028 -2.006 -7.883 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.208 -2.847 -9.743 1.00 0.00 C ATOM 282 CE1 HIS A 19 -6.155 -3.324 -7.830 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.646 -3.844 -8.984 1.00 0.00 N ATOM 0 H HIS A 19 -3.329 0.387 -11.753 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.515 1.110 -9.584 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.501 0.420 -8.705 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.679 -0.013 -10.394 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -4.753 -2.948 -10.717 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.586 -3.888 -7.016 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.608 -4.835 -9.224 1.00 0.00 H new ATOM 291 N GLY A 20 -1.466 -0.744 -9.034 1.00 0.00 N ATOM 292 CA GLY A 20 -0.496 -1.380 -8.159 1.00 0.00 C ATOM 293 C GLY A 20 0.909 -0.827 -8.406 1.00 0.00 C ATOM 294 O GLY A 20 1.622 -0.488 -7.462 1.00 0.00 O ATOM 0 H GLY A 20 -1.081 -0.382 -9.906 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.777 -1.217 -7.119 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.501 -2.457 -8.326 1.00 0.00 H new ATOM 298 N ARG A 21 1.267 -0.754 -9.679 1.00 0.00 N ATOM 299 CA ARG A 21 2.573 -0.249 -10.063 1.00 0.00 C ATOM 300 C ARG A 21 2.500 1.254 -10.341 1.00 0.00 C ATOM 301 O ARG A 21 3.010 2.059 -9.563 1.00 0.00 O ATOM 302 CB ARG A 21 3.098 -0.966 -11.309 1.00 0.00 C ATOM 303 CG ARG A 21 4.104 -2.055 -10.931 1.00 0.00 C ATOM 304 CD ARG A 21 3.547 -2.958 -9.828 1.00 0.00 C ATOM 305 NE ARG A 21 2.247 -3.528 -10.250 1.00 0.00 N ATOM 306 CZ ARG A 21 1.751 -4.699 -9.796 1.00 0.00 C ATOM 307 NH1 ARG A 21 2.443 -5.435 -8.900 1.00 0.00 N ATOM 308 NH2 ARG A 21 0.580 -5.113 -10.241 1.00 0.00 N ATOM 0 H ARG A 21 0.674 -1.037 -10.459 1.00 0.00 H new ATOM 0 HA ARG A 21 3.257 -0.437 -9.235 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.266 -1.409 -11.856 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.570 -0.245 -11.976 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.344 -2.654 -11.809 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.033 -1.595 -10.595 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.253 -3.760 -9.612 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.422 -2.387 -8.908 1.00 0.00 H new ATOM 0 HE ARG A 21 1.692 -3.003 -10.926 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.348 -5.108 -8.561 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.061 -6.318 -8.562 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.064 -4.551 -10.918 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.191 -5.995 -9.908 1.00 0.00 H new ATOM 321 N ALA A 22 1.864 1.588 -11.454 1.00 0.00 N ATOM 322 CA ALA A 22 1.717 2.979 -11.845 1.00 0.00 C ATOM 323 C ALA A 22 0.630 3.633 -10.990 1.00 0.00 C ATOM 324 O ALA A 22 0.437 4.846 -11.047 1.00 0.00 O ATOM 325 CB ALA A 22 1.409 3.059 -13.341 1.00 0.00 C ATOM 0 H ALA A 22 1.444 0.918 -12.098 1.00 0.00 H new ATOM 0 HA ALA A 22 2.644 3.526 -11.673 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.299 4.103 -13.634 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.225 2.608 -13.905 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.483 2.523 -13.551 1.00 0.00 H new ATOM 331 N LEU A 23 -0.051 2.800 -10.217 1.00 0.00 N ATOM 332 CA LEU A 23 -1.114 3.282 -9.350 1.00 0.00 C ATOM 333 C LEU A 23 -2.155 4.022 -10.192 1.00 0.00 C ATOM 334 O LEU A 23 -2.590 5.114 -9.831 1.00 0.00 O ATOM 335 CB LEU A 23 -0.535 4.123 -8.210 1.00 0.00 C ATOM 336 CG LEU A 23 0.321 3.370 -7.189 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.433 4.265 -6.641 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.547 2.783 -6.073 1.00 0.00 C ATOM 0 H LEU A 23 0.112 1.794 -10.173 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.625 2.446 -8.872 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.069 4.920 -8.644 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.360 4.600 -7.681 1.00 0.00 H new ATOM 0 HG LEU A 23 0.802 2.533 -7.696 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.027 3.706 -5.918 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.073 4.593 -7.460 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.993 5.135 -6.154 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.085 2.253 -5.361 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.075 3.588 -5.561 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.271 2.090 -6.501 1.00 0.00 H new HETATM 350 N NH2 A 224 -2.527 3.396 -11.300 1.00 0.00 N TER 353 NH2 A 224