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 15 GLN : amide:sc= -0.077 X(o=-0.077,f=-0.45) USER MOD Set 1.2: A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 PHE N :NH3+ 160:sc= 0.00735 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.7 K(o=-0.7,f=-6.6!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 73:sc= 0.737 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 18 GLN :FLIP amide:sc= -0.839! F(o=-1.5,f=-0.84!) USER MOD Single : A 19 HIS : no HD1:sc= -0.0628 X(o=-0.063,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.940 5.382 -2.761 1.00 0.00 N ATOM 2 CA PHE A 1 -3.386 6.696 -3.189 1.00 0.00 C ATOM 3 C PHE A 1 -3.593 6.739 -4.704 1.00 0.00 C ATOM 4 O PHE A 1 -3.292 5.772 -5.403 1.00 0.00 O ATOM 5 CB PHE A 1 -2.285 7.688 -2.808 1.00 0.00 C ATOM 6 CG PHE A 1 -2.717 8.732 -1.776 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.583 8.472 -0.448 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.236 9.920 -2.187 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.984 9.440 0.509 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.637 10.889 -1.230 1.00 0.00 C ATOM 11 CZ PHE A 1 -3.502 10.628 0.099 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.490 5.456 -1.826 1.00 0.00 H new ATOM 0 H2 PHE A 1 -3.756 4.740 -2.702 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.254 5.008 -3.447 1.00 0.00 H new ATOM 0 HA PHE A 1 -4.336 6.939 -2.713 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -1.432 7.135 -2.415 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -1.945 8.201 -3.708 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -2.171 7.528 -0.122 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -3.343 10.126 -3.242 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -2.878 9.233 1.564 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -4.049 11.833 -1.556 1.00 0.00 H new ATOM 0 HZ PHE A 1 -3.806 11.365 0.828 1.00 0.00 H new ATOM 21 N ASN A 2 -4.105 7.869 -5.167 1.00 0.00 N ATOM 22 CA ASN A 2 -4.355 8.051 -6.587 1.00 0.00 C ATOM 23 C ASN A 2 -3.055 8.460 -7.283 1.00 0.00 C ATOM 24 O ASN A 2 -2.918 9.597 -7.730 1.00 0.00 O ATOM 25 CB ASN A 2 -5.387 9.154 -6.829 1.00 0.00 C ATOM 26 CG ASN A 2 -4.983 10.448 -6.118 1.00 0.00 C ATOM 27 OD1 ASN A 2 -4.039 10.494 -5.347 1.00 0.00 O ATOM 28 ND2 ASN A 2 -5.748 11.492 -6.420 1.00 0.00 N ATOM 0 H ASN A 2 -4.354 8.668 -4.584 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.734 7.109 -6.984 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -5.484 9.338 -7.899 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -6.364 8.828 -6.472 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -5.560 12.401 -5.998 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -6.523 11.384 -7.074 1.00 0.00 H new ATOM 35 N ALA A 3 -2.134 7.510 -7.350 1.00 0.00 N ATOM 36 CA ALA A 3 -0.849 7.757 -7.982 1.00 0.00 C ATOM 37 C ALA A 3 -0.910 7.309 -9.443 1.00 0.00 C ATOM 38 O ALA A 3 -1.728 6.463 -9.803 1.00 0.00 O ATOM 39 CB ALA A 3 0.252 7.041 -7.197 1.00 0.00 C ATOM 0 H ALA A 3 -2.252 6.568 -6.977 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.615 8.822 -7.974 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.216 7.226 -7.671 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.273 7.417 -6.174 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.053 5.969 -7.186 1.00 0.00 H new ATOM 45 N PRO A 4 -0.011 7.910 -10.267 1.00 0.00 N ATOM 46 CA PRO A 4 0.045 7.581 -11.681 1.00 0.00 C ATOM 47 C PRO A 4 0.704 6.218 -11.902 1.00 0.00 C ATOM 48 O PRO A 4 1.438 5.733 -11.042 1.00 0.00 O ATOM 49 CB PRO A 4 0.817 8.723 -12.321 1.00 0.00 C ATOM 50 CG PRO A 4 1.562 9.409 -11.187 1.00 0.00 C ATOM 51 CD PRO A 4 0.973 8.916 -9.876 1.00 0.00 C ATOM 0 HA PRO A 4 -0.944 7.485 -12.129 1.00 0.00 H new ATOM 0 HB2 PRO A 4 1.510 8.351 -13.075 1.00 0.00 H new ATOM 0 HB3 PRO A 4 0.143 9.418 -12.822 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.627 9.181 -11.237 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.464 10.492 -11.266 1.00 0.00 H new ATOM 0 HD2 PRO A 4 1.742 8.489 -9.232 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.508 9.730 -9.320 1.00 0.00 H new ATOM 59 N PHE A 5 0.417 5.637 -13.058 1.00 0.00 N ATOM 60 CA PHE A 5 0.972 4.340 -13.402 1.00 0.00 C ATOM 61 C PHE A 5 0.405 3.244 -12.497 1.00 0.00 C ATOM 62 O PHE A 5 0.872 2.106 -12.527 1.00 0.00 O ATOM 63 CB PHE A 5 2.484 4.429 -13.189 1.00 0.00 C ATOM 64 CG PHE A 5 3.310 3.830 -14.328 1.00 0.00 C ATOM 65 CD1 PHE A 5 3.673 4.605 -15.385 1.00 0.00 C ATOM 66 CD2 PHE A 5 3.681 2.522 -14.285 1.00 0.00 C ATOM 67 CE1 PHE A 5 4.440 4.048 -16.443 1.00 0.00 C ATOM 68 CE2 PHE A 5 4.447 1.966 -15.343 1.00 0.00 C ATOM 69 CZ PHE A 5 4.812 2.741 -16.399 1.00 0.00 C ATOM 0 H PHE A 5 -0.193 6.042 -13.768 1.00 0.00 H new ATOM 0 HA PHE A 5 0.721 4.089 -14.433 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.762 5.476 -13.064 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.740 3.918 -12.261 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.378 5.643 -15.420 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.393 1.906 -13.446 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.728 4.663 -17.283 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.740 0.927 -15.309 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.397 2.319 -17.202 1.00 0.00 H new ATOM 79 N ASP A 6 -0.594 3.625 -11.714 1.00 0.00 N ATOM 80 CA ASP A 6 -1.229 2.689 -10.803 1.00 0.00 C ATOM 81 C ASP A 6 -2.744 2.905 -10.830 1.00 0.00 C ATOM 82 O ASP A 6 -3.260 3.588 -11.713 1.00 0.00 O ATOM 83 CB ASP A 6 -0.747 2.904 -9.367 1.00 0.00 C ATOM 84 CG ASP A 6 0.577 3.660 -9.236 1.00 0.00 C ATOM 85 OD1 ASP A 6 0.603 4.842 -8.863 1.00 0.00 O ATOM 86 OD2 ASP A 6 1.628 2.977 -9.540 1.00 0.00 O ATOM 0 H ASP A 6 -0.979 4.569 -11.692 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.970 1.680 -11.123 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.515 3.450 -8.820 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.642 1.932 -8.885 1.00 0.00 H new ATOM 92 N VAL A 7 -3.412 2.312 -9.852 1.00 0.00 N ATOM 93 CA VAL A 7 -4.856 2.431 -9.753 1.00 0.00 C ATOM 94 C VAL A 7 -5.474 2.274 -11.144 1.00 0.00 C ATOM 95 O VAL A 7 -6.139 3.183 -11.638 1.00 0.00 O ATOM 96 CB VAL A 7 -5.227 3.755 -9.079 1.00 0.00 C ATOM 97 CG1 VAL A 7 -4.777 3.771 -7.617 1.00 0.00 C ATOM 98 CG2 VAL A 7 -4.643 4.942 -9.847 1.00 0.00 C ATOM 0 H VAL A 7 -2.979 1.747 -9.121 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.262 1.637 -9.126 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.313 3.847 -9.095 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.053 4.722 -7.162 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.262 2.957 -7.078 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.695 3.645 -7.568 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.921 5.870 -9.348 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -3.557 4.857 -9.877 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.035 4.946 -10.864 1.00 0.00 H new ATOM 108 N GLY A 8 -5.231 1.115 -11.737 1.00 0.00 N ATOM 109 CA GLY A 8 -5.754 0.827 -13.062 1.00 0.00 C ATOM 110 C GLY A 8 -5.054 -0.386 -13.676 1.00 0.00 C ATOM 111 O GLY A 8 -5.644 -1.106 -14.481 1.00 0.00 O ATOM 0 H GLY A 8 -4.678 0.363 -11.324 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.826 0.640 -13.001 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.618 1.695 -13.707 1.00 0.00 H new ATOM 115 N ILE A 9 -3.806 -0.576 -13.275 1.00 0.00 N ATOM 116 CA ILE A 9 -3.019 -1.690 -13.776 1.00 0.00 C ATOM 117 C ILE A 9 -3.710 -3.003 -13.405 1.00 0.00 C ATOM 118 O ILE A 9 -3.405 -3.599 -12.373 1.00 0.00 O ATOM 119 CB ILE A 9 -1.576 -1.592 -13.280 1.00 0.00 C ATOM 120 CG1 ILE A 9 -0.663 -2.542 -14.058 1.00 0.00 C ATOM 121 CG2 ILE A 9 -1.497 -1.830 -11.770 1.00 0.00 C ATOM 122 CD1 ILE A 9 -0.218 -1.915 -15.380 1.00 0.00 C ATOM 0 H ILE A 9 -3.320 0.023 -12.608 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.960 -1.657 -14.864 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.220 -0.579 -13.465 1.00 0.00 H new ATOM 0 HG12 ILE A 9 0.211 -2.787 -13.455 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.187 -3.477 -14.253 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.460 -1.755 -11.444 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.096 -1.081 -11.252 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.879 -2.824 -11.538 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.430 -2.611 -15.913 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.093 -1.694 -15.991 1.00 0.00 H new ATOM 0 HD13 ILE A 9 0.327 -0.993 -15.180 1.00 0.00 H new ATOM 134 N LYS A 10 -4.627 -3.417 -14.267 1.00 0.00 N ATOM 135 CA LYS A 10 -5.363 -4.649 -14.043 1.00 0.00 C ATOM 136 C LYS A 10 -4.605 -5.814 -14.684 1.00 0.00 C ATOM 137 O LYS A 10 -3.999 -5.658 -15.743 1.00 0.00 O ATOM 138 CB LYS A 10 -6.805 -4.510 -14.534 1.00 0.00 C ATOM 139 CG LYS A 10 -7.790 -4.562 -13.364 1.00 0.00 C ATOM 140 CD LYS A 10 -8.981 -3.632 -13.609 1.00 0.00 C ATOM 141 CE LYS A 10 -9.278 -2.785 -12.370 1.00 0.00 C ATOM 142 NZ LYS A 10 -8.457 -1.553 -12.375 1.00 0.00 N ATOM 0 H LYS A 10 -4.877 -2.921 -15.122 1.00 0.00 H new ATOM 0 HA LYS A 10 -5.434 -4.861 -12.976 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.921 -3.568 -15.070 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.031 -5.309 -15.240 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.144 -5.584 -13.227 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.282 -4.274 -12.443 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.770 -2.981 -14.457 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.860 -4.222 -13.870 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.336 -2.524 -12.346 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.072 -3.363 -11.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.671 -0.990 -11.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.449 -1.808 -12.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.674 -0.995 -13.225 1.00 0.00 H new ATOM 155 N LEU A 11 -4.666 -6.956 -14.015 1.00 0.00 N ATOM 156 CA LEU A 11 -3.993 -8.147 -14.506 1.00 0.00 C ATOM 157 C LEU A 11 -2.586 -7.775 -14.977 1.00 0.00 C ATOM 158 O LEU A 11 -2.349 -7.621 -16.175 1.00 0.00 O ATOM 159 CB LEU A 11 -4.839 -8.836 -15.580 1.00 0.00 C ATOM 160 CG LEU A 11 -6.077 -9.584 -15.079 1.00 0.00 C ATOM 161 CD1 LEU A 11 -7.308 -8.674 -15.091 1.00 0.00 C ATOM 162 CD2 LEU A 11 -6.305 -10.866 -15.883 1.00 0.00 C ATOM 0 H LEU A 11 -5.171 -7.082 -13.138 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.879 -8.878 -13.705 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.160 -8.083 -16.300 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.205 -9.541 -16.117 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.903 -9.879 -14.044 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.174 -9.229 -14.731 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.132 -7.815 -14.443 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.495 -8.329 -16.108 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.190 -11.379 -15.507 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.449 -10.616 -16.934 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.438 -11.518 -15.781 1.00 0.00 H new ATOM 174 N SER A 12 -1.689 -7.643 -14.011 1.00 0.00 N ATOM 175 CA SER A 12 -0.312 -7.292 -14.312 1.00 0.00 C ATOM 176 C SER A 12 0.357 -6.690 -13.075 1.00 0.00 C ATOM 177 O SER A 12 1.578 -6.749 -12.934 1.00 0.00 O ATOM 178 CB SER A 12 -0.237 -6.312 -15.485 1.00 0.00 C ATOM 179 OG SER A 12 0.112 -6.963 -16.704 1.00 0.00 O ATOM 0 H SER A 12 -1.889 -7.773 -13.019 1.00 0.00 H new ATOM 0 HA SER A 12 0.218 -8.201 -14.598 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.199 -5.814 -15.603 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.498 -5.538 -15.264 1.00 0.00 H new ATOM 0 HG SER A 12 -0.652 -7.486 -17.026 1.00 0.00 H new ATOM 185 N GLY A 13 -0.471 -6.126 -12.209 1.00 0.00 N ATOM 186 CA GLY A 13 0.025 -5.514 -10.987 1.00 0.00 C ATOM 187 C GLY A 13 -0.377 -6.336 -9.761 1.00 0.00 C ATOM 188 O GLY A 13 0.046 -7.481 -9.611 1.00 0.00 O ATOM 0 H GLY A 13 -1.483 -6.080 -12.329 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.111 -5.430 -11.033 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.370 -4.502 -10.896 1.00 0.00 H new ATOM 192 N ALA A 14 -1.188 -5.718 -8.914 1.00 0.00 N ATOM 193 CA ALA A 14 -1.651 -6.377 -7.706 1.00 0.00 C ATOM 194 C ALA A 14 -2.651 -5.470 -6.986 1.00 0.00 C ATOM 195 O ALA A 14 -3.860 -5.610 -7.164 1.00 0.00 O ATOM 196 CB ALA A 14 -0.450 -6.733 -6.826 1.00 0.00 C ATOM 0 H ALA A 14 -1.536 -4.768 -9.041 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.165 -7.307 -7.950 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.797 -7.228 -5.919 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.216 -7.402 -7.372 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.088 -5.823 -6.560 1.00 0.00 H new ATOM 202 N GLN A 15 -2.110 -4.560 -6.190 1.00 0.00 N ATOM 203 CA GLN A 15 -2.941 -3.630 -5.444 1.00 0.00 C ATOM 204 C GLN A 15 -2.672 -2.195 -5.901 1.00 0.00 C ATOM 205 O GLN A 15 -2.488 -1.943 -7.090 1.00 0.00 O ATOM 206 CB GLN A 15 -2.712 -3.778 -3.939 1.00 0.00 C ATOM 207 CG GLN A 15 -3.960 -3.371 -3.152 1.00 0.00 C ATOM 208 CD GLN A 15 -4.477 -4.537 -2.304 1.00 0.00 C ATOM 209 OE1 GLN A 15 -4.469 -5.686 -2.712 1.00 0.00 O ATOM 210 NE2 GLN A 15 -4.925 -4.175 -1.105 1.00 0.00 N ATOM 0 H GLN A 15 -1.107 -4.447 -6.045 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.986 -3.865 -5.644 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.452 -4.811 -3.707 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.867 -3.160 -3.633 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.728 -2.523 -2.508 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.739 -3.044 -3.841 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.902 -3.194 -0.827 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.291 -4.879 -0.464 1.00 0.00 H new ATOM 219 N TYR A 16 -2.661 -1.291 -4.932 1.00 0.00 N ATOM 220 CA TYR A 16 -2.419 0.112 -5.219 1.00 0.00 C ATOM 221 C TYR A 16 -1.398 0.703 -4.245 1.00 0.00 C ATOM 222 O TYR A 16 -1.766 1.219 -3.191 1.00 0.00 O ATOM 223 CB TYR A 16 -3.761 0.821 -5.023 1.00 0.00 C ATOM 224 CG TYR A 16 -4.595 0.265 -3.867 1.00 0.00 C ATOM 225 CD1 TYR A 16 -5.454 -0.794 -4.082 1.00 0.00 C ATOM 226 CD2 TYR A 16 -4.488 0.823 -2.609 1.00 0.00 C ATOM 227 CE1 TYR A 16 -6.238 -1.316 -2.993 1.00 0.00 C ATOM 228 CE2 TYR A 16 -5.273 0.301 -1.521 1.00 0.00 C ATOM 229 CZ TYR A 16 -6.109 -0.742 -1.767 1.00 0.00 C ATOM 230 OH TYR A 16 -6.850 -1.236 -0.739 1.00 0.00 O ATOM 0 H TYR A 16 -2.816 -1.504 -3.947 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.025 0.234 -6.228 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.578 1.881 -4.849 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.339 0.744 -5.944 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -5.538 -1.231 -5.066 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.815 1.651 -2.441 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.913 -2.145 -3.146 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.199 0.728 -0.532 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.655 -0.730 0.077 1.00 0.00 H new ATOM 240 N GLN A 17 -0.134 0.608 -4.634 1.00 0.00 N ATOM 241 CA GLN A 17 0.943 1.128 -3.807 1.00 0.00 C ATOM 242 C GLN A 17 0.848 0.557 -2.392 1.00 0.00 C ATOM 243 O GLN A 17 1.449 1.092 -1.461 1.00 0.00 O ATOM 244 CB GLN A 17 0.927 2.657 -3.785 1.00 0.00 C ATOM 245 CG GLN A 17 2.329 3.217 -3.531 1.00 0.00 C ATOM 246 CD GLN A 17 2.302 4.743 -3.433 1.00 0.00 C ATOM 247 OE1 GLN A 17 1.438 5.411 -3.979 1.00 0.00 O ATOM 248 NE2 GLN A 17 3.291 5.257 -2.708 1.00 0.00 N ATOM 0 H GLN A 17 0.168 0.180 -5.509 1.00 0.00 H new ATOM 0 HA GLN A 17 1.893 0.814 -4.240 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.548 3.034 -4.735 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.246 3.006 -3.009 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.730 2.797 -2.609 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.997 2.913 -4.337 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.981 4.641 -2.278 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.359 6.267 -2.582 1.00 0.00 H new ATOM 257 N GLN A 18 0.090 -0.523 -2.273 1.00 0.00 N ATOM 258 CA GLN A 18 -0.091 -1.173 -0.986 1.00 0.00 C ATOM 259 C GLN A 18 1.165 -1.961 -0.608 1.00 0.00 C ATOM 260 O GLN A 18 1.212 -2.593 0.446 1.00 0.00 O ATOM 261 CB GLN A 18 -1.324 -2.078 -0.997 1.00 0.00 C ATOM 262 CG GLN A 18 -2.284 -1.710 0.137 1.00 0.00 C ATOM 263 CD GLN A 18 -1.968 -2.509 1.403 1.00 0.00 C ATOM 264 OE1 GLN A 18 -3.022 -2.716 2.189 1.00 0.00 O flip ATOM 265 NE2 GLN A 18 -0.844 -2.911 1.651 1.00 0.00 N flip ATOM 0 H GLN A 18 -0.406 -0.965 -3.047 1.00 0.00 H new ATOM 0 HA GLN A 18 -0.254 -0.403 -0.232 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.836 -1.989 -1.955 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.017 -3.119 -0.895 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.211 -0.643 0.348 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.311 -1.904 -0.173 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.079 -2.717 1.005 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.669 -3.441 2.505 1.00 0.00 H new ATOM 274 N HIS A 19 2.153 -1.898 -1.490 1.00 0.00 N ATOM 275 CA HIS A 19 3.405 -2.598 -1.263 1.00 0.00 C ATOM 276 C HIS A 19 4.318 -1.743 -0.382 1.00 0.00 C ATOM 277 O HIS A 19 4.331 -1.897 0.838 1.00 0.00 O ATOM 278 CB HIS A 19 4.058 -2.989 -2.590 1.00 0.00 C ATOM 279 CG HIS A 19 3.943 -4.457 -2.921 1.00 0.00 C ATOM 280 ND1 HIS A 19 4.980 -5.183 -3.482 1.00 0.00 N ATOM 281 CD2 HIS A 19 2.904 -5.328 -2.766 1.00 0.00 C ATOM 282 CE1 HIS A 19 4.572 -6.432 -3.652 1.00 0.00 C ATOM 283 NE2 HIS A 19 3.285 -6.520 -3.208 1.00 0.00 N ATOM 0 H HIS A 19 2.111 -1.372 -2.363 1.00 0.00 H new ATOM 0 HA HIS A 19 3.213 -3.530 -0.731 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.602 -2.409 -3.392 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.113 -2.715 -2.559 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.935 -5.088 -2.353 1.00 0.00 H new ATOM 0 HE1 HIS A 19 5.156 -7.239 -4.069 1.00 0.00 H new ATOM 0 HE2 HIS A 19 2.710 -7.363 -3.215 1.00 0.00 H new ATOM 291 N GLY A 20 5.060 -0.861 -1.035 1.00 0.00 N ATOM 292 CA GLY A 20 5.975 0.019 -0.327 1.00 0.00 C ATOM 293 C GLY A 20 7.324 -0.665 -0.095 1.00 0.00 C ATOM 294 O GLY A 20 7.809 -0.721 1.035 1.00 0.00 O ATOM 0 H GLY A 20 5.046 -0.737 -2.047 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.121 0.935 -0.900 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.540 0.308 0.630 1.00 0.00 H new ATOM 298 N ARG A 21 7.890 -1.169 -1.181 1.00 0.00 N ATOM 299 CA ARG A 21 9.174 -1.846 -1.109 1.00 0.00 C ATOM 300 C ARG A 21 9.013 -3.222 -0.457 1.00 0.00 C ATOM 301 O ARG A 21 8.344 -3.351 0.567 1.00 0.00 O ATOM 302 CB ARG A 21 10.187 -1.026 -0.309 1.00 0.00 C ATOM 303 CG ARG A 21 11.433 -0.729 -1.145 1.00 0.00 C ATOM 304 CD ARG A 21 12.602 -0.303 -0.253 1.00 0.00 C ATOM 305 NE ARG A 21 13.433 0.703 -0.952 1.00 0.00 N ATOM 306 CZ ARG A 21 13.034 1.967 -1.207 1.00 0.00 C ATOM 307 NH1 ARG A 21 11.812 2.391 -0.822 1.00 0.00 N ATOM 308 NH2 ARG A 21 13.858 2.783 -1.839 1.00 0.00 N ATOM 0 H ARG A 21 7.484 -1.122 -2.115 1.00 0.00 H new ATOM 0 HA ARG A 21 9.543 -1.963 -2.128 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.730 -0.091 0.014 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.470 -1.570 0.592 1.00 0.00 H new ATOM 0 HG2 ARG A 21 11.711 -1.614 -1.717 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.213 0.060 -1.864 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.224 0.111 0.682 1.00 0.00 H new ATOM 0 HD3 ARG A 21 13.208 -1.171 0.005 1.00 0.00 H new ATOM 0 HE ARG A 21 14.364 0.424 -1.260 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.182 1.755 -0.334 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.519 3.348 -1.019 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.780 2.455 -2.126 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.572 3.741 -2.040 1.00 0.00 H new ATOM 321 N ALA A 22 9.637 -4.212 -1.077 1.00 0.00 N ATOM 322 CA ALA A 22 9.571 -5.572 -0.569 1.00 0.00 C ATOM 323 C ALA A 22 9.978 -5.581 0.906 1.00 0.00 C ATOM 324 O ALA A 22 9.165 -5.891 1.776 1.00 0.00 O ATOM 325 CB ALA A 22 10.457 -6.480 -1.424 1.00 0.00 C ATOM 0 H ALA A 22 10.191 -4.100 -1.926 1.00 0.00 H new ATOM 0 HA ALA A 22 8.553 -5.957 -0.632 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.408 -7.500 -1.043 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.108 -6.461 -2.457 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.487 -6.127 -1.382 1.00 0.00 H new ATOM 331 N LEU A 23 11.235 -5.238 1.142 1.00 0.00 N ATOM 332 CA LEU A 23 11.760 -5.203 2.496 1.00 0.00 C ATOM 333 C LEU A 23 11.299 -6.453 3.249 1.00 0.00 C ATOM 334 O LEU A 23 10.236 -6.451 3.869 1.00 0.00 O ATOM 335 CB LEU A 23 11.376 -3.893 3.186 1.00 0.00 C ATOM 336 CG LEU A 23 11.960 -2.618 2.576 1.00 0.00 C ATOM 337 CD1 LEU A 23 11.107 -1.399 2.930 1.00 0.00 C ATOM 338 CD2 LEU A 23 13.422 -2.432 2.988 1.00 0.00 C ATOM 0 H LEU A 23 11.906 -4.982 0.418 1.00 0.00 H new ATOM 0 HA LEU A 23 12.850 -5.222 2.483 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.289 -3.809 3.183 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.688 -3.949 4.229 1.00 0.00 H new ATOM 0 HG LEU A 23 11.941 -2.720 1.491 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.545 -0.506 2.484 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.096 -1.538 2.546 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.071 -1.282 4.013 1.00 0.00 H new ATOM 0 HD21 LEU A 23 13.813 -1.518 2.541 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.488 -2.361 4.074 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.008 -3.284 2.644 1.00 0.00 H new HETATM 350 N NH2 A 224 12.121 -7.489 3.172 1.00 0.00 N TER 353 NH2 A 224