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 Single : A 1 PHE N :NH3+ -172:sc= 0 (180deg=-0.0578) USER MOD Single : A 2 ASN : amide:sc= -1.66! K(o=-1.7!,f=-0.1) USER MOD Single : A 10 LYS NZ :NH3+ -115:sc= -0.299 (180deg=-0.735) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0951 USER MOD Single : A 15 GLN : amide:sc= -5.28! C(o=-5.3!,f=-6.6!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -4.85! C(o=-4.9!,f=-6.4!) USER MOD Single : A 18 GLN : amide:sc= -18.8! C(o=-19!,f=-38!) USER MOD Single : A 19 HIS : no HD1:sc= -3.48! C(o=-3.5!,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 10.394 -8.371 3.086 1.00 0.00 N ATOM 2 CA PHE A 1 9.655 -8.763 1.899 1.00 0.00 C ATOM 3 C PHE A 1 8.496 -7.800 1.631 1.00 0.00 C ATOM 4 O PHE A 1 8.292 -7.369 0.496 1.00 0.00 O ATOM 5 CB PHE A 1 9.090 -10.160 2.164 1.00 0.00 C ATOM 6 CG PHE A 1 8.785 -10.959 0.895 1.00 0.00 C ATOM 7 CD1 PHE A 1 9.802 -11.478 0.157 1.00 0.00 C ATOM 8 CD2 PHE A 1 7.496 -11.152 0.507 1.00 0.00 C ATOM 9 CE1 PHE A 1 9.519 -12.220 -1.020 1.00 0.00 C ATOM 10 CE2 PHE A 1 7.212 -11.894 -0.670 1.00 0.00 C ATOM 11 CZ PHE A 1 8.230 -12.412 -1.409 1.00 0.00 C ATOM 0 H1 PHE A 1 11.251 -8.955 3.170 1.00 0.00 H new ATOM 0 H2 PHE A 1 10.664 -7.369 3.012 1.00 0.00 H new ATOM 0 H3 PHE A 1 9.798 -8.508 3.927 1.00 0.00 H new ATOM 0 HA PHE A 1 10.313 -8.748 1.030 1.00 0.00 H new ATOM 0 HB2 PHE A 1 9.802 -10.719 2.771 1.00 0.00 H new ATOM 0 HB3 PHE A 1 8.176 -10.066 2.750 1.00 0.00 H new ATOM 0 HD1 PHE A 1 10.826 -11.326 0.466 1.00 0.00 H new ATOM 0 HD2 PHE A 1 6.688 -10.741 1.094 1.00 0.00 H new ATOM 0 HE1 PHE A 1 10.327 -12.632 -1.606 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.188 -12.047 -0.978 1.00 0.00 H new ATOM 0 HZ PHE A 1 8.015 -12.976 -2.305 1.00 0.00 H new ATOM 21 N ASN A 2 7.768 -7.491 2.693 1.00 0.00 N ATOM 22 CA ASN A 2 6.636 -6.587 2.587 1.00 0.00 C ATOM 23 C ASN A 2 7.135 -5.194 2.198 1.00 0.00 C ATOM 24 O ASN A 2 7.209 -4.300 3.039 1.00 0.00 O ATOM 25 CB ASN A 2 5.899 -6.468 3.922 1.00 0.00 C ATOM 26 CG ASN A 2 6.885 -6.391 5.088 1.00 0.00 C ATOM 27 OD1 ASN A 2 7.288 -5.325 5.525 1.00 0.00 O ATOM 28 ND2 ASN A 2 7.252 -7.576 5.567 1.00 0.00 N ATOM 0 H ASN A 2 7.940 -7.851 3.632 1.00 0.00 H new ATOM 0 HA ASN A 2 5.957 -6.986 1.834 1.00 0.00 H new ATOM 0 HB2 ASN A 2 5.268 -5.579 3.915 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.239 -7.326 4.055 1.00 0.00 H new ATOM 0 HD21 ASN A 2 7.908 -7.630 6.346 1.00 0.00 H new ATOM 0 HD22 ASN A 2 6.877 -8.431 5.155 1.00 0.00 H new ATOM 35 N ALA A 3 7.465 -5.054 0.922 1.00 0.00 N ATOM 36 CA ALA A 3 7.956 -3.785 0.411 1.00 0.00 C ATOM 37 C ALA A 3 7.662 -3.696 -1.087 1.00 0.00 C ATOM 38 O ALA A 3 8.574 -3.510 -1.893 1.00 0.00 O ATOM 39 CB ALA A 3 9.448 -3.652 0.722 1.00 0.00 C ATOM 0 H ALA A 3 7.402 -5.798 0.227 1.00 0.00 H new ATOM 0 HA ALA A 3 7.447 -2.953 0.897 1.00 0.00 H new ATOM 0 HB1 ALA A 3 9.816 -2.700 0.339 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.600 -3.692 1.801 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.993 -4.469 0.248 1.00 0.00 H new ATOM 45 N PRO A 4 6.353 -3.837 -1.427 1.00 0.00 N ATOM 46 CA PRO A 4 5.928 -3.775 -2.814 1.00 0.00 C ATOM 47 C PRO A 4 5.942 -2.334 -3.328 1.00 0.00 C ATOM 48 O PRO A 4 5.594 -2.078 -4.480 1.00 0.00 O ATOM 49 CB PRO A 4 4.542 -4.398 -2.831 1.00 0.00 C ATOM 50 CG PRO A 4 4.053 -4.361 -1.392 1.00 0.00 C ATOM 51 CD PRO A 4 5.246 -4.059 -0.501 1.00 0.00 C ATOM 0 HA PRO A 4 6.599 -4.313 -3.483 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.871 -3.842 -3.486 1.00 0.00 H new ATOM 0 HB3 PRO A 4 4.578 -5.421 -3.206 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.283 -3.599 -1.270 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.603 -5.315 -1.117 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.065 -3.180 0.118 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.455 -4.888 0.175 1.00 0.00 H new ATOM 59 N PHE A 5 6.348 -1.430 -2.448 1.00 0.00 N ATOM 60 CA PHE A 5 6.412 -0.021 -2.798 1.00 0.00 C ATOM 61 C PHE A 5 6.798 0.163 -4.267 1.00 0.00 C ATOM 62 O PHE A 5 5.935 0.356 -5.121 1.00 0.00 O ATOM 63 CB PHE A 5 7.490 0.611 -1.916 1.00 0.00 C ATOM 64 CG PHE A 5 7.255 0.423 -0.416 1.00 0.00 C ATOM 65 CD1 PHE A 5 5.992 0.460 0.085 1.00 0.00 C ATOM 66 CD2 PHE A 5 8.312 0.219 0.417 1.00 0.00 C ATOM 67 CE1 PHE A 5 5.774 0.285 1.477 1.00 0.00 C ATOM 68 CE2 PHE A 5 8.094 0.044 1.809 1.00 0.00 C ATOM 69 CZ PHE A 5 6.830 0.081 2.309 1.00 0.00 C ATOM 0 H PHE A 5 6.636 -1.646 -1.494 1.00 0.00 H new ATOM 0 HA PHE A 5 5.438 0.444 -2.646 1.00 0.00 H new ATOM 0 HB2 PHE A 5 8.457 0.182 -2.178 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.544 1.678 -2.134 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.154 0.623 -0.576 1.00 0.00 H new ATOM 0 HD2 PHE A 5 9.316 0.190 0.019 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.770 0.314 1.875 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.932 -0.118 2.471 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.665 -0.052 3.368 1.00 0.00 H new ATOM 79 N ASP A 6 8.098 0.094 -4.516 1.00 0.00 N ATOM 80 CA ASP A 6 8.610 0.250 -5.867 1.00 0.00 C ATOM 81 C ASP A 6 8.733 -1.127 -6.523 1.00 0.00 C ATOM 82 O ASP A 6 8.234 -1.339 -7.627 1.00 0.00 O ATOM 83 CB ASP A 6 9.998 0.895 -5.859 1.00 0.00 C ATOM 84 CG ASP A 6 10.048 2.313 -5.285 1.00 0.00 C ATOM 85 OD1 ASP A 6 9.244 3.181 -5.657 1.00 0.00 O ATOM 86 OD2 ASP A 6 10.973 2.515 -4.410 1.00 0.00 O ATOM 0 H ASP A 6 8.812 -0.068 -3.805 1.00 0.00 H new ATOM 0 HA ASP A 6 7.919 0.888 -6.418 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.673 0.262 -5.283 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.377 0.919 -6.881 1.00 0.00 H new ATOM 92 N VAL A 7 9.403 -2.026 -5.816 1.00 0.00 N ATOM 93 CA VAL A 7 9.597 -3.377 -6.316 1.00 0.00 C ATOM 94 C VAL A 7 8.318 -3.850 -7.007 1.00 0.00 C ATOM 95 O VAL A 7 7.240 -3.813 -6.417 1.00 0.00 O ATOM 96 CB VAL A 7 10.037 -4.298 -5.176 1.00 0.00 C ATOM 97 CG1 VAL A 7 11.207 -3.689 -4.400 1.00 0.00 C ATOM 98 CG2 VAL A 7 8.866 -4.616 -4.245 1.00 0.00 C ATOM 0 H VAL A 7 9.818 -1.845 -4.902 1.00 0.00 H new ATOM 0 HA VAL A 7 10.394 -3.398 -7.060 1.00 0.00 H new ATOM 0 HB VAL A 7 10.379 -5.235 -5.615 1.00 0.00 H new ATOM 0 HG11 VAL A 7 11.500 -4.363 -3.595 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.051 -3.538 -5.073 1.00 0.00 H new ATOM 0 HG13 VAL A 7 10.904 -2.731 -3.978 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.206 -5.272 -3.444 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.480 -3.691 -3.817 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.077 -5.112 -4.810 1.00 0.00 H new ATOM 108 N GLY A 8 8.480 -4.284 -8.249 1.00 0.00 N ATOM 109 CA GLY A 8 7.350 -4.764 -9.027 1.00 0.00 C ATOM 110 C GLY A 8 6.934 -3.736 -10.081 1.00 0.00 C ATOM 111 O GLY A 8 5.769 -3.678 -10.471 1.00 0.00 O ATOM 0 H GLY A 8 9.376 -4.313 -8.735 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.612 -5.704 -9.514 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.510 -4.971 -8.365 1.00 0.00 H new ATOM 115 N ILE A 9 7.909 -2.950 -10.512 1.00 0.00 N ATOM 116 CA ILE A 9 7.659 -1.927 -11.513 1.00 0.00 C ATOM 117 C ILE A 9 8.364 -2.311 -12.815 1.00 0.00 C ATOM 118 O ILE A 9 8.347 -1.550 -13.781 1.00 0.00 O ATOM 119 CB ILE A 9 8.057 -0.548 -10.982 1.00 0.00 C ATOM 120 CG1 ILE A 9 6.836 0.213 -10.463 1.00 0.00 C ATOM 121 CG2 ILE A 9 8.822 0.248 -12.041 1.00 0.00 C ATOM 122 CD1 ILE A 9 7.100 0.792 -9.072 1.00 0.00 C ATOM 0 H ILE A 9 8.874 -3.001 -10.186 1.00 0.00 H new ATOM 0 HA ILE A 9 6.593 -1.863 -11.733 1.00 0.00 H new ATOM 0 HB ILE A 9 8.731 -0.689 -10.137 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.584 1.018 -11.154 1.00 0.00 H new ATOM 0 HG13 ILE A 9 5.976 -0.455 -10.425 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.093 1.224 -11.638 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.726 -0.293 -12.320 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.193 0.381 -12.921 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.216 1.328 -8.727 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.327 -0.017 -8.378 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.945 1.479 -9.118 1.00 0.00 H new ATOM 134 N LYS A 10 8.965 -3.491 -12.800 1.00 0.00 N ATOM 135 CA LYS A 10 9.674 -3.984 -13.968 1.00 0.00 C ATOM 136 C LYS A 10 8.922 -3.563 -15.232 1.00 0.00 C ATOM 137 O LYS A 10 9.537 -3.250 -16.249 1.00 0.00 O ATOM 138 CB LYS A 10 9.898 -5.494 -13.860 1.00 0.00 C ATOM 139 CG LYS A 10 10.904 -5.821 -12.754 1.00 0.00 C ATOM 140 CD LYS A 10 10.404 -6.976 -11.883 1.00 0.00 C ATOM 141 CE LYS A 10 9.162 -6.567 -11.090 1.00 0.00 C ATOM 142 NZ LYS A 10 8.426 -7.764 -10.624 1.00 0.00 N ATOM 0 H LYS A 10 8.976 -4.120 -11.997 1.00 0.00 H new ATOM 0 HA LYS A 10 10.668 -3.540 -14.026 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.951 -5.992 -13.654 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.261 -5.881 -14.812 1.00 0.00 H new ATOM 0 HG2 LYS A 10 11.864 -6.084 -13.197 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.069 -4.939 -12.135 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.172 -7.836 -12.511 1.00 0.00 H new ATOM 0 HD3 LYS A 10 11.192 -7.286 -11.197 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.454 -5.957 -10.235 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.512 -5.953 -11.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.494 -7.799 -11.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.965 -8.620 -10.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.302 -7.716 -9.593 1.00 0.00 H new ATOM 155 N LEU A 11 7.601 -3.570 -15.126 1.00 0.00 N ATOM 156 CA LEU A 11 6.759 -3.192 -16.247 1.00 0.00 C ATOM 157 C LEU A 11 5.529 -2.446 -15.727 1.00 0.00 C ATOM 158 O LEU A 11 4.402 -2.757 -16.110 1.00 0.00 O ATOM 159 CB LEU A 11 6.420 -4.418 -17.099 1.00 0.00 C ATOM 160 CG LEU A 11 6.669 -5.779 -16.445 1.00 0.00 C ATOM 161 CD1 LEU A 11 8.149 -6.159 -16.516 1.00 0.00 C ATOM 162 CD2 LEU A 11 6.138 -5.801 -15.010 1.00 0.00 C ATOM 0 H LEU A 11 7.094 -3.832 -14.281 1.00 0.00 H new ATOM 0 HA LEU A 11 7.290 -2.508 -16.909 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.369 -4.360 -17.382 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.001 -4.368 -18.020 1.00 0.00 H new ATOM 0 HG LEU A 11 6.117 -6.534 -17.004 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.298 -7.130 -16.044 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.462 -6.210 -17.559 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.743 -5.408 -15.996 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.327 -6.779 -14.567 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.643 -5.033 -14.423 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.066 -5.607 -15.016 1.00 0.00 H new ATOM 174 N SER A 12 5.787 -1.476 -14.863 1.00 0.00 N ATOM 175 CA SER A 12 4.715 -0.682 -14.286 1.00 0.00 C ATOM 176 C SER A 12 3.963 0.063 -15.391 1.00 0.00 C ATOM 177 O SER A 12 2.808 -0.248 -15.679 1.00 0.00 O ATOM 178 CB SER A 12 5.256 0.307 -13.252 1.00 0.00 C ATOM 179 OG SER A 12 4.449 1.478 -13.159 1.00 0.00 O ATOM 0 H SER A 12 6.723 -1.221 -14.548 1.00 0.00 H new ATOM 0 HA SER A 12 4.026 -1.356 -13.777 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.304 -0.178 -12.277 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.275 0.589 -13.519 1.00 0.00 H new ATOM 0 HG SER A 12 4.827 2.083 -12.487 1.00 0.00 H new ATOM 185 N GLY A 13 4.649 1.032 -15.980 1.00 0.00 N ATOM 186 CA GLY A 13 4.060 1.824 -17.046 1.00 0.00 C ATOM 187 C GLY A 13 3.428 0.926 -18.111 1.00 0.00 C ATOM 188 O GLY A 13 2.575 1.371 -18.877 1.00 0.00 O ATOM 0 H GLY A 13 5.607 1.286 -15.739 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.304 2.492 -16.633 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.825 2.452 -17.502 1.00 0.00 H new ATOM 192 N ALA A 14 3.872 -0.322 -18.125 1.00 0.00 N ATOM 193 CA ALA A 14 3.361 -1.287 -19.084 1.00 0.00 C ATOM 194 C ALA A 14 2.051 -1.877 -18.558 1.00 0.00 C ATOM 195 O ALA A 14 1.054 -1.921 -19.278 1.00 0.00 O ATOM 196 CB ALA A 14 4.420 -2.360 -19.344 1.00 0.00 C ATOM 0 H ALA A 14 4.580 -0.687 -17.488 1.00 0.00 H new ATOM 0 HA ALA A 14 3.147 -0.803 -20.037 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.036 -3.083 -20.063 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.320 -1.893 -19.744 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.659 -2.869 -18.410 1.00 0.00 H new ATOM 202 N GLN A 15 2.095 -2.315 -17.309 1.00 0.00 N ATOM 203 CA GLN A 15 0.924 -2.899 -16.679 1.00 0.00 C ATOM 204 C GLN A 15 -0.298 -2.005 -16.897 1.00 0.00 C ATOM 205 O GLN A 15 -1.413 -2.499 -17.059 1.00 0.00 O ATOM 206 CB GLN A 15 1.167 -3.142 -15.188 1.00 0.00 C ATOM 207 CG GLN A 15 2.332 -4.110 -14.973 1.00 0.00 C ATOM 208 CD GLN A 15 1.829 -5.479 -14.511 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.655 -5.682 -14.249 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.781 -6.405 -14.426 1.00 0.00 N ATOM 0 H GLN A 15 2.924 -2.277 -16.716 1.00 0.00 H new ATOM 0 HA GLN A 15 0.730 -3.866 -17.144 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.380 -2.195 -14.692 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.264 -3.546 -14.730 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.895 -4.219 -15.900 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.017 -3.701 -14.231 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.745 -6.168 -14.660 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.547 -7.351 -14.127 1.00 0.00 H new ATOM 219 N TYR A 16 -0.048 -0.704 -16.892 1.00 0.00 N ATOM 220 CA TYR A 16 -1.114 0.264 -17.087 1.00 0.00 C ATOM 221 C TYR A 16 -2.282 -0.008 -16.137 1.00 0.00 C ATOM 222 O TYR A 16 -2.636 -1.161 -15.896 1.00 0.00 O ATOM 223 CB TYR A 16 -1.592 0.081 -18.529 1.00 0.00 C ATOM 224 CG TYR A 16 -2.461 -1.160 -18.744 1.00 0.00 C ATOM 225 CD1 TYR A 16 -3.725 -1.221 -18.193 1.00 0.00 C ATOM 226 CD2 TYR A 16 -1.980 -2.219 -19.488 1.00 0.00 C ATOM 227 CE1 TYR A 16 -4.542 -2.389 -18.395 1.00 0.00 C ATOM 228 CE2 TYR A 16 -2.798 -3.386 -19.689 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.039 -3.414 -19.132 1.00 0.00 C ATOM 230 OH TYR A 16 -4.811 -4.517 -19.324 1.00 0.00 O ATOM 0 H TYR A 16 0.878 -0.297 -16.756 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.755 1.274 -16.891 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.157 0.964 -18.828 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.723 0.021 -19.184 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.101 -0.393 -17.611 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.991 -2.172 -19.919 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.533 -2.449 -17.970 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.435 -4.221 -20.269 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.322 -5.167 -19.871 1.00 0.00 H new ATOM 240 N GLN A 17 -2.849 1.074 -15.622 1.00 0.00 N ATOM 241 CA GLN A 17 -3.969 0.966 -14.704 1.00 0.00 C ATOM 242 C GLN A 17 -3.848 -0.308 -13.866 1.00 0.00 C ATOM 243 O GLN A 17 -4.854 -0.925 -13.518 1.00 0.00 O ATOM 244 CB GLN A 17 -5.301 1.003 -15.456 1.00 0.00 C ATOM 245 CG GLN A 17 -5.737 -0.405 -15.867 1.00 0.00 C ATOM 246 CD GLN A 17 -6.460 -0.383 -17.215 1.00 0.00 C ATOM 247 OE1 GLN A 17 -6.140 0.384 -18.109 1.00 0.00 O ATOM 248 NE2 GLN A 17 -7.451 -1.266 -17.313 1.00 0.00 N ATOM 0 H GLN A 17 -2.553 2.029 -15.824 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.945 1.824 -14.032 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.066 1.455 -14.825 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.206 1.631 -16.342 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.865 -1.056 -15.928 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.394 -0.823 -15.105 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.667 -1.879 -16.527 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -7.994 -1.330 -18.174 1.00 0.00 H new ATOM 257 N GLN A 18 -2.608 -0.664 -13.564 1.00 0.00 N ATOM 258 CA GLN A 18 -2.343 -1.854 -12.773 1.00 0.00 C ATOM 259 C GLN A 18 -2.800 -1.644 -11.328 1.00 0.00 C ATOM 260 O GLN A 18 -2.713 -2.555 -10.507 1.00 0.00 O ATOM 261 CB GLN A 18 -0.861 -2.231 -12.830 1.00 0.00 C ATOM 262 CG GLN A 18 -0.652 -3.694 -12.432 1.00 0.00 C ATOM 263 CD GLN A 18 -0.588 -3.843 -10.910 1.00 0.00 C ATOM 264 OE1 GLN A 18 -0.397 -2.889 -10.174 1.00 0.00 O ATOM 265 NE2 GLN A 18 -0.759 -5.091 -10.482 1.00 0.00 N ATOM 0 H GLN A 18 -1.776 -0.150 -13.853 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.912 -2.682 -13.196 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.479 -2.066 -13.837 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.291 -1.584 -12.163 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.466 -4.302 -12.827 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.270 -4.068 -12.877 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.915 -5.843 -11.153 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.734 -5.295 -9.483 1.00 0.00 H new ATOM 274 N HIS A 19 -3.277 -0.436 -11.062 1.00 0.00 N ATOM 275 CA HIS A 19 -3.748 -0.094 -9.730 1.00 0.00 C ATOM 276 C HIS A 19 -2.819 -0.713 -8.683 1.00 0.00 C ATOM 277 O HIS A 19 -3.277 -1.193 -7.647 1.00 0.00 O ATOM 278 CB HIS A 19 -5.208 -0.512 -9.547 1.00 0.00 C ATOM 279 CG HIS A 19 -5.384 -1.902 -8.984 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.901 -2.141 -7.723 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.108 -3.124 -9.525 1.00 0.00 C ATOM 282 CE1 HIS A 19 -5.929 -3.450 -7.523 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.437 -4.058 -8.641 1.00 0.00 N ATOM 0 H HIS A 19 -3.347 0.317 -11.746 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.720 0.987 -9.597 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.699 0.202 -8.885 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.715 -0.455 -10.510 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -4.692 -3.301 -10.506 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.280 -3.949 -6.631 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.338 -5.064 -8.775 1.00 0.00 H new ATOM 291 N GLY A 20 -1.530 -0.680 -8.989 1.00 0.00 N ATOM 292 CA GLY A 20 -0.532 -1.231 -8.088 1.00 0.00 C ATOM 293 C GLY A 20 0.873 -0.767 -8.474 1.00 0.00 C ATOM 294 O GLY A 20 1.673 -0.413 -7.611 1.00 0.00 O ATOM 0 H GLY A 20 -1.154 -0.280 -9.849 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.752 -0.924 -7.065 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.578 -2.320 -8.111 1.00 0.00 H new ATOM 298 N ARG A 21 1.129 -0.783 -9.775 1.00 0.00 N ATOM 299 CA ARG A 21 2.424 -0.368 -10.287 1.00 0.00 C ATOM 300 C ARG A 21 2.427 1.136 -10.566 1.00 0.00 C ATOM 301 O ARG A 21 3.099 1.899 -9.875 1.00 0.00 O ATOM 302 CB ARG A 21 2.776 -1.119 -11.572 1.00 0.00 C ATOM 303 CG ARG A 21 3.769 -2.249 -11.293 1.00 0.00 C ATOM 304 CD ARG A 21 3.050 -3.594 -11.173 1.00 0.00 C ATOM 305 NE ARG A 21 1.983 -3.509 -10.151 1.00 0.00 N ATOM 306 CZ ARG A 21 1.636 -4.526 -9.334 1.00 0.00 C ATOM 307 NH1 ARG A 21 2.268 -5.716 -9.413 1.00 0.00 N ATOM 308 NH2 ARG A 21 0.668 -4.339 -8.456 1.00 0.00 N ATOM 0 H ARG A 21 0.462 -1.077 -10.489 1.00 0.00 H new ATOM 0 HA ARG A 21 3.170 -0.602 -9.528 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.870 -1.529 -12.018 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.203 -0.426 -12.297 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.506 -2.297 -12.095 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.313 -2.040 -10.372 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.621 -3.874 -12.135 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.762 -4.374 -10.903 1.00 0.00 H new ATOM 0 HE ARG A 21 1.479 -2.627 -10.058 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.015 -5.853 -10.094 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.999 -6.479 -8.791 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.195 -3.437 -8.403 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.393 -5.097 -7.831 1.00 0.00 H new ATOM 321 N ALA A 22 1.667 1.519 -11.583 1.00 0.00 N ATOM 322 CA ALA A 22 1.573 2.917 -11.962 1.00 0.00 C ATOM 323 C ALA A 22 0.616 3.637 -11.010 1.00 0.00 C ATOM 324 O ALA A 22 0.473 4.857 -11.072 1.00 0.00 O ATOM 325 CB ALA A 22 1.130 3.022 -13.423 1.00 0.00 C ATOM 0 H ALA A 22 1.111 0.884 -12.155 1.00 0.00 H new ATOM 0 HA ALA A 22 2.546 3.402 -11.880 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.059 4.072 -13.707 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.858 2.521 -14.061 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.156 2.547 -13.543 1.00 0.00 H new ATOM 331 N LEU A 23 -0.016 2.850 -10.151 1.00 0.00 N ATOM 332 CA LEU A 23 -0.955 3.397 -9.187 1.00 0.00 C ATOM 333 C LEU A 23 -1.953 4.303 -9.910 1.00 0.00 C ATOM 334 O LEU A 23 -1.979 5.511 -9.683 1.00 0.00 O ATOM 335 CB LEU A 23 -0.209 4.092 -8.046 1.00 0.00 C ATOM 336 CG LEU A 23 0.687 3.198 -7.188 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.541 4.033 -6.231 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.138 2.143 -6.447 1.00 0.00 C ATOM 0 H LEU A 23 0.104 1.838 -10.103 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.530 2.597 -8.721 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.404 4.887 -8.470 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.943 4.568 -7.396 1.00 0.00 H new ATOM 0 HG LEU A 23 1.371 2.666 -7.849 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.169 3.372 -5.633 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.172 4.712 -6.805 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.891 4.610 -5.573 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.524 1.521 -5.844 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.862 2.637 -5.799 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.664 1.519 -7.170 1.00 0.00 H new HETATM 350 N NH2 A 224 -2.750 3.684 -10.770 1.00 0.00 N TER 353 NH2 A 224