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+ -170:sc= 1.15 (180deg=1.07) USER MOD Single : A 2 ASN : amide:sc= -1.71! K(o=-1.7!,f=0.22) USER MOD Single : A 10 LYS NZ :NH3+ 148:sc= 0 (180deg=-0.502) USER MOD Single : A 12 SER OG : rot 180:sc= -0.104 USER MOD Single : A 15 GLN : amide:sc= -0.626 X(o=-0.63,f=-0.57) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -5.33! C(o=-5.3!,f=-7.3!) USER MOD Single : A 18 GLN : amide:sc= -4.16 K(o=-4.2,f=-8.3!) USER MOD Single : A 19 HIS : no HD1:sc= -3.39! K(o=-3.4!,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 14.221 -0.648 -0.146 1.00 0.00 N ATOM 2 CA PHE A 1 14.419 -1.717 -1.110 1.00 0.00 C ATOM 3 C PHE A 1 13.884 -3.046 -0.572 1.00 0.00 C ATOM 4 O PHE A 1 13.280 -3.821 -1.313 1.00 0.00 O ATOM 5 CB PHE A 1 15.927 -1.842 -1.336 1.00 0.00 C ATOM 6 CG PHE A 1 16.305 -2.611 -2.603 1.00 0.00 C ATOM 7 CD1 PHE A 1 16.434 -3.964 -2.565 1.00 0.00 C ATOM 8 CD2 PHE A 1 16.513 -1.941 -3.769 1.00 0.00 C ATOM 9 CE1 PHE A 1 16.785 -4.678 -3.741 1.00 0.00 C ATOM 10 CE2 PHE A 1 16.864 -2.656 -4.945 1.00 0.00 C ATOM 11 CZ PHE A 1 16.993 -4.009 -4.906 1.00 0.00 C ATOM 0 H1 PHE A 1 14.433 0.267 -0.593 1.00 0.00 H new ATOM 0 H2 PHE A 1 13.233 -0.653 0.180 1.00 0.00 H new ATOM 0 H3 PHE A 1 14.854 -0.791 0.666 1.00 0.00 H new ATOM 0 HA PHE A 1 13.887 -1.489 -2.033 1.00 0.00 H new ATOM 0 HB2 PHE A 1 16.360 -0.843 -1.387 1.00 0.00 H new ATOM 0 HB3 PHE A 1 16.373 -2.340 -0.475 1.00 0.00 H new ATOM 0 HD1 PHE A 1 16.269 -4.496 -1.640 1.00 0.00 H new ATOM 0 HD2 PHE A 1 16.411 -0.866 -3.800 1.00 0.00 H new ATOM 0 HE1 PHE A 1 16.887 -5.753 -3.710 1.00 0.00 H new ATOM 0 HE2 PHE A 1 17.029 -2.125 -5.871 1.00 0.00 H new ATOM 0 HZ PHE A 1 17.261 -4.552 -5.800 1.00 0.00 H new ATOM 21 N ASN A 2 14.127 -3.269 0.710 1.00 0.00 N ATOM 22 CA ASN A 2 13.677 -4.491 1.356 1.00 0.00 C ATOM 23 C ASN A 2 12.159 -4.435 1.543 1.00 0.00 C ATOM 24 O ASN A 2 11.666 -4.504 2.668 1.00 0.00 O ATOM 25 CB ASN A 2 14.318 -4.654 2.735 1.00 0.00 C ATOM 26 CG ASN A 2 14.308 -3.330 3.503 1.00 0.00 C ATOM 27 OD1 ASN A 2 13.424 -3.050 4.297 1.00 0.00 O ATOM 28 ND2 ASN A 2 15.338 -2.536 3.226 1.00 0.00 N ATOM 0 H ASN A 2 14.630 -2.624 1.320 1.00 0.00 H new ATOM 0 HA ASN A 2 13.964 -5.331 0.724 1.00 0.00 H new ATOM 0 HB2 ASN A 2 13.779 -5.412 3.303 1.00 0.00 H new ATOM 0 HB3 ASN A 2 15.343 -5.007 2.624 1.00 0.00 H new ATOM 0 HD21 ASN A 2 15.423 -1.631 3.689 1.00 0.00 H new ATOM 0 HD22 ASN A 2 16.043 -2.832 2.551 1.00 0.00 H new ATOM 35 N ALA A 3 11.461 -4.310 0.423 1.00 0.00 N ATOM 36 CA ALA A 3 10.011 -4.244 0.449 1.00 0.00 C ATOM 37 C ALA A 3 9.489 -4.026 -0.972 1.00 0.00 C ATOM 38 O ALA A 3 10.268 -3.967 -1.922 1.00 0.00 O ATOM 39 CB ALA A 3 9.568 -3.139 1.410 1.00 0.00 C ATOM 0 H ALA A 3 11.874 -4.253 -0.508 1.00 0.00 H new ATOM 0 HA ALA A 3 9.590 -5.181 0.814 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.479 -3.089 1.430 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.940 -3.357 2.411 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.969 -2.183 1.074 1.00 0.00 H new ATOM 45 N PRO A 4 8.138 -3.908 -1.076 1.00 0.00 N ATOM 46 CA PRO A 4 7.502 -3.697 -2.366 1.00 0.00 C ATOM 47 C PRO A 4 7.700 -2.258 -2.845 1.00 0.00 C ATOM 48 O PRO A 4 7.167 -1.867 -3.884 1.00 0.00 O ATOM 49 CB PRO A 4 6.041 -4.055 -2.148 1.00 0.00 C ATOM 50 CG PRO A 4 5.820 -4.005 -0.645 1.00 0.00 C ATOM 51 CD PRO A 4 7.183 -3.971 0.027 1.00 0.00 C ATOM 0 HA PRO A 4 7.935 -4.312 -3.154 1.00 0.00 H new ATOM 0 HB2 PRO A 4 5.386 -3.352 -2.663 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.819 -5.046 -2.543 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.239 -3.124 -0.374 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.253 -4.875 -0.314 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.279 -3.107 0.684 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.344 -4.857 0.641 1.00 0.00 H new ATOM 59 N PHE A 5 8.466 -1.509 -2.067 1.00 0.00 N ATOM 60 CA PHE A 5 8.740 -0.120 -2.400 1.00 0.00 C ATOM 61 C PHE A 5 8.660 0.107 -3.911 1.00 0.00 C ATOM 62 O PHE A 5 7.599 0.442 -4.436 1.00 0.00 O ATOM 63 CB PHE A 5 10.163 0.180 -1.926 1.00 0.00 C ATOM 64 CG PHE A 5 10.296 0.324 -0.409 1.00 0.00 C ATOM 65 CD1 PHE A 5 9.665 1.343 0.235 1.00 0.00 C ATOM 66 CD2 PHE A 5 11.046 -0.565 0.296 1.00 0.00 C ATOM 67 CE1 PHE A 5 9.789 1.477 1.644 1.00 0.00 C ATOM 68 CE2 PHE A 5 11.169 -0.431 1.704 1.00 0.00 C ATOM 69 CZ PHE A 5 10.538 0.588 2.348 1.00 0.00 C ATOM 0 H PHE A 5 8.906 -1.836 -1.207 1.00 0.00 H new ATOM 0 HA PHE A 5 8.006 0.530 -1.923 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.824 -0.618 -2.264 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.506 1.100 -2.399 1.00 0.00 H new ATOM 0 HD1 PHE A 5 9.070 2.050 -0.325 1.00 0.00 H new ATOM 0 HD2 PHE A 5 11.548 -1.373 -0.215 1.00 0.00 H new ATOM 0 HE1 PHE A 5 9.288 2.285 2.156 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.763 -1.138 2.264 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.632 0.690 3.419 1.00 0.00 H new ATOM 79 N ASP A 6 9.794 -0.083 -4.567 1.00 0.00 N ATOM 80 CA ASP A 6 9.866 0.097 -6.007 1.00 0.00 C ATOM 81 C ASP A 6 9.782 -1.268 -6.693 1.00 0.00 C ATOM 82 O ASP A 6 9.200 -1.391 -7.770 1.00 0.00 O ATOM 83 CB ASP A 6 11.188 0.750 -6.415 1.00 0.00 C ATOM 84 CG ASP A 6 11.152 2.276 -6.513 1.00 0.00 C ATOM 85 OD1 ASP A 6 10.114 2.872 -6.840 1.00 0.00 O ATOM 86 OD2 ASP A 6 12.265 2.867 -6.234 1.00 0.00 O ATOM 0 H ASP A 6 10.672 -0.360 -4.128 1.00 0.00 H new ATOM 0 HA ASP A 6 9.038 0.739 -6.308 1.00 0.00 H new ATOM 0 HB2 ASP A 6 11.954 0.465 -5.694 1.00 0.00 H new ATOM 0 HB3 ASP A 6 11.493 0.346 -7.380 1.00 0.00 H new ATOM 92 N VAL A 7 10.370 -2.259 -6.040 1.00 0.00 N ATOM 93 CA VAL A 7 10.369 -3.611 -6.573 1.00 0.00 C ATOM 94 C VAL A 7 8.962 -3.961 -7.062 1.00 0.00 C ATOM 95 O VAL A 7 7.987 -3.789 -6.332 1.00 0.00 O ATOM 96 CB VAL A 7 10.898 -4.589 -5.522 1.00 0.00 C ATOM 97 CG1 VAL A 7 12.256 -4.135 -4.984 1.00 0.00 C ATOM 98 CG2 VAL A 7 9.889 -4.769 -4.385 1.00 0.00 C ATOM 0 H VAL A 7 10.851 -2.153 -5.147 1.00 0.00 H new ATOM 0 HA VAL A 7 11.038 -3.684 -7.430 1.00 0.00 H new ATOM 0 HB VAL A 7 11.036 -5.557 -6.004 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.609 -4.848 -4.239 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.973 -4.082 -5.803 1.00 0.00 H new ATOM 0 HG13 VAL A 7 12.155 -3.151 -4.526 1.00 0.00 H new ATOM 0 HG21 VAL A 7 10.289 -5.469 -3.651 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.705 -3.807 -3.906 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.954 -5.159 -4.787 1.00 0.00 H new ATOM 108 N GLY A 8 8.900 -4.446 -8.293 1.00 0.00 N ATOM 109 CA GLY A 8 7.629 -4.821 -8.887 1.00 0.00 C ATOM 110 C GLY A 8 7.138 -3.744 -9.857 1.00 0.00 C ATOM 111 O GLY A 8 5.937 -3.502 -9.964 1.00 0.00 O ATOM 0 H GLY A 8 9.711 -4.588 -8.896 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.736 -5.769 -9.414 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.888 -4.974 -8.102 1.00 0.00 H new ATOM 115 N ILE A 9 8.092 -3.128 -10.539 1.00 0.00 N ATOM 116 CA ILE A 9 7.772 -2.083 -11.497 1.00 0.00 C ATOM 117 C ILE A 9 8.425 -2.410 -12.840 1.00 0.00 C ATOM 118 O ILE A 9 8.376 -1.608 -13.771 1.00 0.00 O ATOM 119 CB ILE A 9 8.161 -0.711 -10.942 1.00 0.00 C ATOM 120 CG1 ILE A 9 6.946 0.005 -10.346 1.00 0.00 C ATOM 121 CG2 ILE A 9 8.856 0.135 -12.010 1.00 0.00 C ATOM 122 CD1 ILE A 9 7.096 0.172 -8.833 1.00 0.00 C ATOM 0 H ILE A 9 9.087 -3.332 -10.447 1.00 0.00 H new ATOM 0 HA ILE A 9 6.696 -2.040 -11.668 1.00 0.00 H new ATOM 0 HB ILE A 9 8.876 -0.861 -10.133 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.830 0.983 -10.814 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.041 -0.562 -10.565 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.122 1.105 -11.590 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.759 -0.374 -12.347 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.183 0.278 -12.856 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.220 0.683 -8.435 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.187 -0.809 -8.366 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.988 0.760 -8.619 1.00 0.00 H new ATOM 134 N LYS A 10 9.022 -3.592 -12.899 1.00 0.00 N ATOM 135 CA LYS A 10 9.685 -4.035 -14.114 1.00 0.00 C ATOM 136 C LYS A 10 8.790 -3.733 -15.317 1.00 0.00 C ATOM 137 O LYS A 10 9.278 -3.590 -16.437 1.00 0.00 O ATOM 138 CB LYS A 10 10.084 -5.508 -13.999 1.00 0.00 C ATOM 139 CG LYS A 10 8.932 -6.347 -13.442 1.00 0.00 C ATOM 140 CD LYS A 10 9.211 -6.772 -11.999 1.00 0.00 C ATOM 141 CE LYS A 10 7.922 -7.194 -11.292 1.00 0.00 C ATOM 142 NZ LYS A 10 7.273 -8.308 -12.019 1.00 0.00 N ATOM 0 H LYS A 10 9.060 -4.256 -12.126 1.00 0.00 H new ATOM 0 HA LYS A 10 10.615 -3.487 -14.263 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.374 -5.887 -14.979 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.955 -5.603 -13.350 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.006 -5.773 -13.483 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.787 -7.231 -14.064 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.922 -7.598 -11.991 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.674 -5.948 -11.457 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.144 -7.500 -10.270 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.240 -6.346 -11.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.777 -8.922 -11.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.590 -7.925 -12.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.995 -8.861 -12.523 1.00 0.00 H new ATOM 155 N LEU A 11 7.496 -3.645 -15.045 1.00 0.00 N ATOM 156 CA LEU A 11 6.529 -3.363 -16.092 1.00 0.00 C ATOM 157 C LEU A 11 5.364 -2.566 -15.502 1.00 0.00 C ATOM 158 O LEU A 11 4.211 -2.981 -15.601 1.00 0.00 O ATOM 159 CB LEU A 11 6.100 -4.655 -16.788 1.00 0.00 C ATOM 160 CG LEU A 11 5.738 -5.824 -15.869 1.00 0.00 C ATOM 161 CD1 LEU A 11 6.985 -6.616 -15.472 1.00 0.00 C ATOM 162 CD2 LEU A 11 4.954 -5.338 -14.647 1.00 0.00 C ATOM 0 H LEU A 11 7.095 -3.764 -14.115 1.00 0.00 H new ATOM 0 HA LEU A 11 6.978 -2.745 -16.869 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.239 -4.435 -17.420 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.907 -4.974 -17.448 1.00 0.00 H new ATOM 0 HG LEU A 11 5.088 -6.503 -16.420 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.700 -7.441 -14.819 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.465 -7.011 -16.367 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.680 -5.961 -14.947 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.709 -6.188 -14.010 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.560 -4.627 -14.086 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.034 -4.853 -14.974 1.00 0.00 H new ATOM 174 N SER A 12 5.705 -1.436 -14.899 1.00 0.00 N ATOM 175 CA SER A 12 4.703 -0.578 -14.294 1.00 0.00 C ATOM 176 C SER A 12 3.921 0.163 -15.381 1.00 0.00 C ATOM 177 O SER A 12 2.746 -0.121 -15.608 1.00 0.00 O ATOM 178 CB SER A 12 5.343 0.420 -13.326 1.00 0.00 C ATOM 179 OG SER A 12 4.651 1.666 -13.309 1.00 0.00 O ATOM 0 H SER A 12 6.663 -1.096 -14.817 1.00 0.00 H new ATOM 0 HA SER A 12 4.016 -1.205 -13.725 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.352 -0.004 -12.322 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.382 0.586 -13.611 1.00 0.00 H new ATOM 0 HG SER A 12 5.089 2.275 -12.678 1.00 0.00 H new ATOM 185 N GLY A 13 4.606 1.098 -16.023 1.00 0.00 N ATOM 186 CA GLY A 13 3.991 1.881 -17.082 1.00 0.00 C ATOM 187 C GLY A 13 3.349 0.974 -18.133 1.00 0.00 C ATOM 188 O GLY A 13 2.495 1.416 -18.901 1.00 0.00 O ATOM 0 H GLY A 13 5.580 1.331 -15.831 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.236 2.543 -16.658 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.742 2.515 -17.553 1.00 0.00 H new ATOM 192 N ALA A 14 3.783 -0.278 -18.133 1.00 0.00 N ATOM 193 CA ALA A 14 3.262 -1.250 -19.078 1.00 0.00 C ATOM 194 C ALA A 14 1.920 -1.782 -18.568 1.00 0.00 C ATOM 195 O ALA A 14 0.882 -1.554 -19.188 1.00 0.00 O ATOM 196 CB ALA A 14 4.289 -2.365 -19.284 1.00 0.00 C ATOM 0 H ALA A 14 4.490 -0.641 -17.493 1.00 0.00 H new ATOM 0 HA ALA A 14 3.087 -0.785 -20.048 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.897 -3.094 -19.993 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.214 -1.940 -19.674 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.489 -2.856 -18.332 1.00 0.00 H new ATOM 202 N GLN A 15 1.984 -2.479 -17.443 1.00 0.00 N ATOM 203 CA GLN A 15 0.788 -3.043 -16.843 1.00 0.00 C ATOM 204 C GLN A 15 -0.399 -2.098 -17.035 1.00 0.00 C ATOM 205 O GLN A 15 -1.524 -2.545 -17.251 1.00 0.00 O ATOM 206 CB GLN A 15 1.011 -3.350 -15.361 1.00 0.00 C ATOM 207 CG GLN A 15 0.101 -4.487 -14.893 1.00 0.00 C ATOM 208 CD GLN A 15 0.338 -5.753 -15.718 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.516 -6.211 -16.460 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.541 -6.293 -15.547 1.00 0.00 N ATOM 0 H GLN A 15 2.846 -2.666 -16.931 1.00 0.00 H new ATOM 0 HA GLN A 15 0.562 -3.984 -17.345 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.053 -3.622 -15.195 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.817 -2.456 -14.768 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.286 -4.695 -13.839 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.942 -4.182 -14.979 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.209 -5.859 -14.910 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.796 -7.142 -16.052 1.00 0.00 H new ATOM 219 N TYR A 16 -0.107 -0.808 -16.949 1.00 0.00 N ATOM 220 CA TYR A 16 -1.137 0.203 -17.111 1.00 0.00 C ATOM 221 C TYR A 16 -2.323 -0.067 -16.182 1.00 0.00 C ATOM 222 O TYR A 16 -2.667 -1.220 -15.930 1.00 0.00 O ATOM 223 CB TYR A 16 -1.607 0.099 -18.563 1.00 0.00 C ATOM 224 CG TYR A 16 -2.459 -1.139 -18.853 1.00 0.00 C ATOM 225 CD1 TYR A 16 -3.715 -1.259 -18.294 1.00 0.00 C ATOM 226 CD2 TYR A 16 -1.970 -2.136 -19.674 1.00 0.00 C ATOM 227 CE1 TYR A 16 -4.515 -2.424 -18.567 1.00 0.00 C ATOM 228 CE2 TYR A 16 -2.772 -3.300 -19.947 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.005 -3.387 -19.380 1.00 0.00 C ATOM 230 OH TYR A 16 -4.761 -4.487 -19.638 1.00 0.00 O ATOM 0 H TYR A 16 0.827 -0.441 -16.769 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.745 1.191 -16.869 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.182 0.990 -18.813 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.735 0.089 -19.217 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.097 -0.479 -17.652 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.987 -2.043 -20.111 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.499 -2.531 -18.135 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.403 -4.087 -20.588 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.269 -5.089 -20.234 1.00 0.00 H new ATOM 240 N GLN A 17 -2.913 1.017 -15.698 1.00 0.00 N ATOM 241 CA GLN A 17 -4.053 0.910 -14.804 1.00 0.00 C ATOM 242 C GLN A 17 -3.928 -0.340 -13.930 1.00 0.00 C ATOM 243 O GLN A 17 -4.931 -0.961 -13.582 1.00 0.00 O ATOM 244 CB GLN A 17 -5.367 0.903 -15.587 1.00 0.00 C ATOM 245 CG GLN A 17 -5.777 -0.524 -15.958 1.00 0.00 C ATOM 246 CD GLN A 17 -6.490 -0.556 -17.311 1.00 0.00 C ATOM 247 OE1 GLN A 17 -6.136 0.146 -18.245 1.00 0.00 O ATOM 248 NE2 GLN A 17 -7.510 -1.407 -17.365 1.00 0.00 N ATOM 0 H GLN A 17 -2.623 1.972 -15.908 1.00 0.00 H new ATOM 0 HA GLN A 17 -4.062 1.785 -14.153 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.152 1.367 -14.991 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.258 1.501 -16.492 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.894 -1.162 -15.993 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.433 -0.930 -15.188 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.753 -1.965 -16.546 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.050 -1.502 -18.225 1.00 0.00 H new ATOM 257 N GLN A 18 -2.688 -0.673 -13.603 1.00 0.00 N ATOM 258 CA GLN A 18 -2.418 -1.838 -12.779 1.00 0.00 C ATOM 259 C GLN A 18 -2.798 -1.557 -11.323 1.00 0.00 C ATOM 260 O GLN A 18 -2.677 -2.431 -10.466 1.00 0.00 O ATOM 261 CB GLN A 18 -0.953 -2.264 -12.891 1.00 0.00 C ATOM 262 CG GLN A 18 -0.661 -3.466 -11.991 1.00 0.00 C ATOM 263 CD GLN A 18 -1.633 -4.613 -12.276 1.00 0.00 C ATOM 264 OE1 GLN A 18 -2.274 -4.674 -13.311 1.00 0.00 O ATOM 265 NE2 GLN A 18 -1.705 -5.515 -11.302 1.00 0.00 N ATOM 0 H GLN A 18 -1.859 -0.156 -13.894 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.029 -2.664 -13.142 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.722 -2.516 -13.926 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.306 -1.432 -12.613 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.363 -3.804 -12.150 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.739 -3.169 -10.945 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.140 -5.403 -10.460 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.325 -6.319 -11.396 1.00 0.00 H new ATOM 274 N HIS A 19 -3.247 -0.332 -11.088 1.00 0.00 N ATOM 275 CA HIS A 19 -3.644 0.075 -9.751 1.00 0.00 C ATOM 276 C HIS A 19 -2.739 -0.602 -8.719 1.00 0.00 C ATOM 277 O HIS A 19 -3.207 -1.027 -7.662 1.00 0.00 O ATOM 278 CB HIS A 19 -5.129 -0.208 -9.514 1.00 0.00 C ATOM 279 CG HIS A 19 -5.419 -1.614 -9.049 1.00 0.00 C ATOM 280 ND1 HIS A 19 -6.029 -1.893 -7.838 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.180 -2.819 -9.645 1.00 0.00 C ATOM 282 CE1 HIS A 19 -6.144 -3.208 -7.720 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.617 -3.779 -8.841 1.00 0.00 N ATOM 0 H HIS A 19 -3.344 0.391 -11.801 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.518 1.152 -9.643 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.508 0.495 -8.772 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.676 -0.022 -10.438 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -4.714 -2.966 -10.608 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.579 -3.735 -6.883 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.567 -4.780 -9.030 1.00 0.00 H new ATOM 291 N GLY A 20 -1.462 -0.681 -9.059 1.00 0.00 N ATOM 292 CA GLY A 20 -0.489 -1.300 -8.175 1.00 0.00 C ATOM 293 C GLY A 20 0.923 -0.788 -8.472 1.00 0.00 C ATOM 294 O GLY A 20 1.666 -0.443 -7.555 1.00 0.00 O ATOM 0 H GLY A 20 -1.078 -0.327 -9.935 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.747 -1.087 -7.138 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.520 -2.383 -8.295 1.00 0.00 H new ATOM 298 N ARG A 21 1.249 -0.759 -9.756 1.00 0.00 N ATOM 299 CA ARG A 21 2.558 -0.295 -10.184 1.00 0.00 C ATOM 300 C ARG A 21 2.554 1.225 -10.357 1.00 0.00 C ATOM 301 O ARG A 21 3.177 1.943 -9.577 1.00 0.00 O ATOM 302 CB ARG A 21 2.969 -0.950 -11.504 1.00 0.00 C ATOM 303 CG ARG A 21 4.010 -2.048 -11.272 1.00 0.00 C ATOM 304 CD ARG A 21 3.352 -3.429 -11.237 1.00 0.00 C ATOM 305 NE ARG A 21 2.247 -3.438 -10.253 1.00 0.00 N ATOM 306 CZ ARG A 21 2.396 -3.748 -8.948 1.00 0.00 C ATOM 307 NH1 ARG A 21 3.611 -4.077 -8.458 1.00 0.00 N ATOM 308 NH2 ARG A 21 1.339 -3.724 -8.158 1.00 0.00 N ATOM 0 H ARG A 21 0.630 -1.049 -10.513 1.00 0.00 H new ATOM 0 HA ARG A 21 3.276 -0.574 -9.413 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.091 -1.374 -11.992 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.375 -0.195 -12.177 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.758 -2.018 -12.064 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.532 -1.866 -10.333 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.971 -3.685 -12.226 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.090 -4.186 -10.974 1.00 0.00 H new ATOM 0 HE ARG A 21 1.313 -3.194 -10.582 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.423 -4.092 -9.075 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.717 -4.310 -7.471 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.425 -3.474 -8.536 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.436 -3.956 -7.169 1.00 0.00 H new ATOM 321 N ALA A 22 1.844 1.670 -11.382 1.00 0.00 N ATOM 322 CA ALA A 22 1.750 3.092 -11.667 1.00 0.00 C ATOM 323 C ALA A 22 0.659 3.711 -10.793 1.00 0.00 C ATOM 324 O ALA A 22 0.467 4.927 -10.800 1.00 0.00 O ATOM 325 CB ALA A 22 1.489 3.297 -13.161 1.00 0.00 C ATOM 0 H ALA A 22 1.328 1.071 -12.026 1.00 0.00 H new ATOM 0 HA ALA A 22 2.687 3.595 -11.429 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.418 4.363 -13.375 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.308 2.865 -13.736 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.554 2.809 -13.437 1.00 0.00 H new ATOM 331 N LEU A 23 -0.030 2.847 -10.061 1.00 0.00 N ATOM 332 CA LEU A 23 -1.098 3.295 -9.183 1.00 0.00 C ATOM 333 C LEU A 23 -1.947 4.338 -9.911 1.00 0.00 C ATOM 334 O LEU A 23 -2.057 5.479 -9.462 1.00 0.00 O ATOM 335 CB LEU A 23 -0.526 3.788 -7.852 1.00 0.00 C ATOM 336 CG LEU A 23 -0.015 2.705 -6.899 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.155 3.220 -6.059 1.00 0.00 C ATOM 338 CD2 LEU A 23 -1.151 2.163 -6.028 1.00 0.00 C ATOM 0 H LEU A 23 0.131 1.840 -10.058 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.758 2.465 -8.932 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.294 4.474 -8.064 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.297 4.362 -7.338 1.00 0.00 H new ATOM 0 HG LEU A 23 0.360 1.874 -7.496 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.498 2.430 -5.391 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.971 3.519 -6.717 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.830 4.078 -5.470 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.762 1.395 -5.360 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.577 2.975 -5.439 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.924 1.733 -6.665 1.00 0.00 H new HETATM 350 N NH2 A 224 -2.527 3.912 -11.023 1.00 0.00 N TER 353 NH2 A 224