USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 284 hydrogens (0 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 MET CE :methyl -162:sc= -0.129 (180deg=-0.621) USER MOD Single : A 1 MET N :NH3+ -151:sc= 1.08 (180deg=0.414) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot 35:sc= 0.152 USER MOD Single : A 11 ASN :FLIP amide:sc=-0.00791 F(o=-0.65,f=-0.0079) USER MOD Single : A 13 THR OG1 : rot 82:sc= 0.393 USER MOD Single : A 18 THR OG1 : rot 54:sc= 0.644 USER MOD Single : A 22 MET CE :methyl 156:sc= 0 (180deg=-0.701) USER MOD Single : A 28 SER OG : rot 180:sc= 0.605 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.013 X(o=-0.013,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.382 6.894 -21.181 1.00 0.00 N ATOM 2 CA MET A 1 -10.559 6.582 -20.326 1.00 0.00 C ATOM 3 C MET A 1 -10.505 7.348 -19.006 1.00 0.00 C ATOM 4 O MET A 1 -11.486 7.971 -18.601 1.00 0.00 O ATOM 5 CB MET A 1 -10.624 5.067 -20.063 1.00 0.00 C ATOM 6 CG MET A 1 -9.458 4.496 -19.257 1.00 0.00 C ATOM 7 SD MET A 1 -7.863 4.632 -20.090 1.00 0.00 S ATOM 8 CE MET A 1 -8.174 3.683 -21.576 1.00 0.00 C ATOM 0 H1 MET A 1 -9.644 6.794 -22.182 1.00 0.00 H new ATOM 0 H2 MET A 1 -9.070 7.870 -21.000 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.607 6.236 -20.959 1.00 0.00 H new ATOM 0 HA MET A 1 -11.459 6.895 -20.855 1.00 0.00 H new ATOM 0 HB2 MET A 1 -11.552 4.845 -19.536 1.00 0.00 H new ATOM 0 HB3 MET A 1 -10.670 4.550 -21.021 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.403 5.013 -18.299 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.657 3.446 -19.041 1.00 0.00 H new ATOM 0 HE1 MET A 1 -7.225 3.402 -22.033 1.00 0.00 H new ATOM 0 HE2 MET A 1 -8.735 2.784 -21.323 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.751 4.285 -22.278 1.00 0.00 H new ATOM 20 N GLY A 2 -9.356 7.299 -18.337 1.00 0.00 N ATOM 21 CA GLY A 2 -9.204 7.994 -17.072 1.00 0.00 C ATOM 22 C GLY A 2 -8.033 8.957 -17.079 1.00 0.00 C ATOM 23 O GLY A 2 -6.983 8.661 -17.646 1.00 0.00 O ATOM 0 H GLY A 2 -8.529 6.791 -18.649 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -10.120 8.541 -16.849 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -9.066 7.264 -16.274 1.00 0.00 H new ATOM 27 N ILE A 3 -8.216 10.114 -16.450 1.00 0.00 N ATOM 28 CA ILE A 3 -7.166 11.123 -16.390 1.00 0.00 C ATOM 29 C ILE A 3 -7.350 12.039 -15.185 1.00 0.00 C ATOM 30 O ILE A 3 -8.264 11.848 -14.382 1.00 0.00 O ATOM 31 CB ILE A 3 -7.126 11.981 -17.673 1.00 0.00 C ATOM 32 CG1 ILE A 3 -8.443 12.742 -17.864 1.00 0.00 C ATOM 33 CG2 ILE A 3 -6.838 11.106 -18.884 1.00 0.00 C ATOM 34 CD1 ILE A 3 -9.651 11.845 -18.028 1.00 0.00 C ATOM 0 H ILE A 3 -9.080 10.375 -15.976 1.00 0.00 H new ATOM 0 HA ILE A 3 -6.222 10.586 -16.295 1.00 0.00 H new ATOM 0 HB ILE A 3 -6.324 12.712 -17.570 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -8.602 13.395 -17.006 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -8.357 13.383 -18.741 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -6.813 11.724 -19.782 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.874 10.613 -18.756 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.620 10.354 -18.984 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.544 12.457 -18.158 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -9.516 11.209 -18.903 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.765 11.222 -17.141 1.00 0.00 H new ATOM 46 N ASN A 4 -6.474 13.033 -15.064 1.00 0.00 N ATOM 47 CA ASN A 4 -6.531 13.986 -13.960 1.00 0.00 C ATOM 48 C ASN A 4 -6.233 13.300 -12.628 1.00 0.00 C ATOM 49 O ASN A 4 -5.163 13.487 -12.050 1.00 0.00 O ATOM 50 CB ASN A 4 -7.903 14.666 -13.906 1.00 0.00 C ATOM 51 CG ASN A 4 -8.000 15.686 -12.786 1.00 0.00 C ATOM 52 OD1 ASN A 4 -7.242 16.654 -12.747 1.00 0.00 O ATOM 53 ND2 ASN A 4 -8.936 15.470 -11.869 1.00 0.00 N ATOM 0 H ASN A 4 -5.712 13.200 -15.721 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.768 14.745 -14.134 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -8.100 15.157 -14.859 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -8.676 13.909 -13.772 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -9.048 16.121 -11.092 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -9.543 14.653 -11.942 1.00 0.00 H new ATOM 60 N THR A 5 -7.186 12.507 -12.147 1.00 0.00 N ATOM 61 CA THR A 5 -7.035 11.799 -10.897 1.00 0.00 C ATOM 62 C THR A 5 -5.833 10.860 -10.936 1.00 0.00 C ATOM 63 O THR A 5 -5.700 10.042 -11.846 1.00 0.00 O ATOM 64 CB THR A 5 -8.308 11.015 -10.620 1.00 0.00 C ATOM 65 OG1 THR A 5 -8.562 10.085 -11.658 1.00 0.00 O ATOM 66 CG2 THR A 5 -9.533 11.892 -10.478 1.00 0.00 C ATOM 0 H THR A 5 -8.077 12.343 -12.616 1.00 0.00 H new ATOM 0 HA THR A 5 -6.862 12.521 -10.099 1.00 0.00 H new ATOM 0 HB THR A 5 -8.133 10.508 -9.671 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.712 9.735 -11.999 1.00 0.00 H new ATOM 0 HG21 THR A 5 -10.406 11.269 -10.282 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.389 12.587 -9.650 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.688 12.453 -11.400 1.00 0.00 H new ATOM 74 N ARG A 6 -4.961 10.984 -9.940 1.00 0.00 N ATOM 75 CA ARG A 6 -3.766 10.149 -9.852 1.00 0.00 C ATOM 76 C ARG A 6 -2.939 10.512 -8.625 1.00 0.00 C ATOM 77 O ARG A 6 -2.549 9.637 -7.852 1.00 0.00 O ATOM 78 CB ARG A 6 -2.919 10.292 -11.124 1.00 0.00 C ATOM 79 CG ARG A 6 -2.460 11.717 -11.395 1.00 0.00 C ATOM 80 CD ARG A 6 -1.672 11.854 -12.697 1.00 0.00 C ATOM 81 NE ARG A 6 -0.443 11.056 -12.711 1.00 0.00 N ATOM 82 CZ ARG A 6 -0.408 9.731 -12.844 1.00 0.00 C ATOM 83 NH1 ARG A 6 -1.500 9.060 -13.188 1.00 0.00 N ATOM 84 NH2 ARG A 6 0.739 9.082 -12.697 1.00 0.00 N ATOM 0 H ARG A 6 -5.060 11.657 -9.180 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.084 9.111 -9.756 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.044 9.647 -11.042 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.497 9.937 -11.977 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.330 12.372 -11.433 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.841 12.057 -10.565 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.305 11.551 -13.531 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.419 12.903 -12.853 1.00 0.00 H new ATOM 0 HE ARG A 6 0.445 11.548 -12.612 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.374 9.559 -13.353 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.465 8.045 -13.288 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.593 9.597 -12.482 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.768 8.067 -12.798 1.00 0.00 H new ATOM 98 N GLU A 7 -2.675 11.808 -8.447 1.00 0.00 N ATOM 99 CA GLU A 7 -1.893 12.289 -7.309 1.00 0.00 C ATOM 100 C GLU A 7 -0.716 11.346 -7.027 1.00 0.00 C ATOM 101 O GLU A 7 -0.205 10.701 -7.943 1.00 0.00 O ATOM 102 CB GLU A 7 -2.793 12.423 -6.074 1.00 0.00 C ATOM 103 CG GLU A 7 -3.411 11.109 -5.619 1.00 0.00 C ATOM 104 CD GLU A 7 -4.283 11.269 -4.388 1.00 0.00 C ATOM 105 OE1 GLU A 7 -4.404 12.406 -3.888 1.00 0.00 O ATOM 106 OE2 GLU A 7 -4.844 10.253 -3.924 1.00 0.00 O ATOM 0 H GLU A 7 -2.992 12.544 -9.078 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.486 13.271 -7.551 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.209 12.842 -5.254 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.591 13.133 -6.293 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.008 10.692 -6.430 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.617 10.393 -5.407 1.00 0.00 H new ATOM 113 N LEU A 8 -0.294 11.255 -5.769 1.00 0.00 N ATOM 114 CA LEU A 8 0.809 10.376 -5.403 1.00 0.00 C ATOM 115 C LEU A 8 0.288 8.982 -5.059 1.00 0.00 C ATOM 116 O LEU A 8 0.628 8.419 -4.018 1.00 0.00 O ATOM 117 CB LEU A 8 1.585 10.953 -4.214 1.00 0.00 C ATOM 118 CG LEU A 8 2.236 12.319 -4.454 1.00 0.00 C ATOM 119 CD1 LEU A 8 1.184 13.371 -4.771 1.00 0.00 C ATOM 120 CD2 LEU A 8 3.059 12.733 -3.244 1.00 0.00 C ATOM 0 H LEU A 8 -0.697 11.777 -4.991 1.00 0.00 H new ATOM 0 HA LEU A 8 1.483 10.300 -6.257 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.906 11.037 -3.365 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.363 10.244 -3.931 1.00 0.00 H new ATOM 0 HG LEU A 8 2.901 12.236 -5.314 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.670 14.333 -4.938 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.637 13.080 -5.668 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.490 13.455 -3.935 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.515 13.705 -3.430 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.412 12.797 -2.369 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.840 11.994 -3.065 1.00 0.00 H new ATOM 132 N PHE A 9 -0.546 8.432 -5.941 1.00 0.00 N ATOM 133 CA PHE A 9 -1.124 7.107 -5.730 1.00 0.00 C ATOM 134 C PHE A 9 -0.054 6.093 -5.345 1.00 0.00 C ATOM 135 O PHE A 9 -0.328 5.107 -4.662 1.00 0.00 O ATOM 136 CB PHE A 9 -1.881 6.645 -6.984 1.00 0.00 C ATOM 137 CG PHE A 9 -1.022 6.510 -8.214 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.013 5.587 -8.266 1.00 0.00 C ATOM 139 CD2 PHE A 9 -1.254 7.310 -9.321 1.00 0.00 C ATOM 140 CE1 PHE A 9 0.797 5.468 -9.398 1.00 0.00 C ATOM 141 CE2 PHE A 9 -0.473 7.194 -10.454 1.00 0.00 C ATOM 142 CZ PHE A 9 0.555 6.272 -10.492 1.00 0.00 C ATOM 0 H PHE A 9 -0.836 8.884 -6.808 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.831 7.176 -4.903 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.351 5.684 -6.776 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.683 7.354 -7.191 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.208 4.955 -7.412 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.056 8.033 -9.298 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.599 4.745 -9.426 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.666 7.824 -11.310 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.168 6.181 -11.377 1.00 0.00 H new ATOM 152 N LEU A 10 1.161 6.349 -5.796 1.00 0.00 N ATOM 153 CA LEU A 10 2.288 5.482 -5.525 1.00 0.00 C ATOM 154 C LEU A 10 2.541 5.355 -4.025 1.00 0.00 C ATOM 155 O LEU A 10 2.361 4.285 -3.443 1.00 0.00 O ATOM 156 CB LEU A 10 3.525 6.044 -6.215 1.00 0.00 C ATOM 157 CG LEU A 10 4.756 5.153 -6.149 1.00 0.00 C ATOM 158 CD1 LEU A 10 4.449 3.815 -6.801 1.00 0.00 C ATOM 159 CD2 LEU A 10 5.931 5.836 -6.829 1.00 0.00 C ATOM 0 H LEU A 10 1.392 7.166 -6.361 1.00 0.00 H new ATOM 0 HA LEU A 10 2.064 4.487 -5.910 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.286 6.231 -7.262 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.767 7.007 -5.766 1.00 0.00 H new ATOM 0 HG LEU A 10 5.026 4.978 -5.108 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.331 3.176 -6.754 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.624 3.334 -6.275 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.171 3.973 -7.843 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.807 5.190 -6.776 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.685 6.029 -7.873 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.145 6.779 -6.326 1.00 0.00 H new ATOM 171 N ASN A 11 2.969 6.452 -3.406 1.00 0.00 N ATOM 172 CA ASN A 11 3.260 6.464 -1.975 1.00 0.00 C ATOM 173 C ASN A 11 2.058 6.011 -1.152 1.00 0.00 C ATOM 174 O ASN A 11 2.216 5.489 -0.049 1.00 0.00 O ATOM 175 CB ASN A 11 3.699 7.862 -1.532 1.00 0.00 C ATOM 176 CG ASN A 11 4.962 8.322 -2.235 1.00 0.00 C ATOM 177 OD1 ASN A 11 4.873 9.442 -2.940 1.00 0.00 O flip ATOM 178 ND2 ASN A 11 6.008 7.680 -2.139 1.00 0.00 N flip ATOM 0 H ASN A 11 3.122 7.345 -3.874 1.00 0.00 H new ATOM 0 HA ASN A 11 4.072 5.759 -1.800 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.896 8.572 -1.732 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.865 7.863 -0.455 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.032 6.823 -1.586 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.851 8.005 -2.612 1.00 0.00 H new ATOM 185 N PHE A 12 0.858 6.208 -1.686 1.00 0.00 N ATOM 186 CA PHE A 12 -0.355 5.812 -0.981 1.00 0.00 C ATOM 187 C PHE A 12 -0.586 4.304 -1.079 1.00 0.00 C ATOM 188 O PHE A 12 -0.514 3.587 -0.082 1.00 0.00 O ATOM 189 CB PHE A 12 -1.568 6.565 -1.531 1.00 0.00 C ATOM 190 CG PHE A 12 -1.483 8.054 -1.354 1.00 0.00 C ATOM 191 CD1 PHE A 12 -1.358 8.608 -0.088 1.00 0.00 C ATOM 192 CD2 PHE A 12 -1.531 8.901 -2.449 1.00 0.00 C ATOM 193 CE1 PHE A 12 -1.282 9.977 0.079 1.00 0.00 C ATOM 194 CE2 PHE A 12 -1.455 10.272 -2.287 1.00 0.00 C ATOM 195 CZ PHE A 12 -1.330 10.810 -1.021 1.00 0.00 C ATOM 0 H PHE A 12 0.699 6.636 -2.598 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.225 6.070 0.070 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.675 6.339 -2.592 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.467 6.199 -1.035 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.320 7.962 0.776 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.629 8.486 -3.441 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.185 10.396 1.070 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.493 10.921 -3.149 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.270 11.881 -0.892 1.00 0.00 H new ATOM 205 N THR A 13 -0.867 3.829 -2.286 1.00 0.00 N ATOM 206 CA THR A 13 -1.118 2.407 -2.516 1.00 0.00 C ATOM 207 C THR A 13 -0.049 1.523 -1.868 1.00 0.00 C ATOM 208 O THR A 13 -0.292 0.352 -1.582 1.00 0.00 O ATOM 209 CB THR A 13 -1.186 2.122 -4.018 1.00 0.00 C ATOM 210 OG1 THR A 13 -2.221 2.877 -4.624 1.00 0.00 O ATOM 211 CG2 THR A 13 -1.434 0.665 -4.343 1.00 0.00 C ATOM 0 H THR A 13 -0.927 4.407 -3.124 1.00 0.00 H new ATOM 0 HA THR A 13 -2.074 2.165 -2.052 1.00 0.00 H new ATOM 0 HB THR A 13 -0.208 2.403 -4.408 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.903 3.787 -4.798 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.470 0.535 -5.425 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.628 0.058 -3.931 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.383 0.351 -3.908 1.00 0.00 H new ATOM 219 N ILE A 14 1.131 2.081 -1.629 1.00 0.00 N ATOM 220 CA ILE A 14 2.211 1.321 -1.014 1.00 0.00 C ATOM 221 C ILE A 14 2.138 1.411 0.491 1.00 0.00 C ATOM 222 O ILE A 14 1.778 0.455 1.171 1.00 0.00 O ATOM 223 CB ILE A 14 3.607 1.774 -1.515 1.00 0.00 C ATOM 224 CG1 ILE A 14 4.714 0.993 -0.804 1.00 0.00 C ATOM 225 CG2 ILE A 14 3.820 3.273 -1.365 1.00 0.00 C ATOM 226 CD1 ILE A 14 6.110 1.373 -1.252 1.00 0.00 C ATOM 0 H ILE A 14 1.363 3.049 -1.850 1.00 0.00 H new ATOM 0 HA ILE A 14 2.080 0.281 -1.314 1.00 0.00 H new ATOM 0 HB ILE A 14 3.651 1.554 -2.582 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.629 1.156 0.270 1.00 0.00 H new ATOM 0 HG13 ILE A 14 4.564 -0.073 -0.977 1.00 0.00 H new ATOM 0 HG21 ILE A 14 4.812 3.538 -1.730 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.066 3.807 -1.943 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.734 3.549 -0.314 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.842 0.779 -0.705 1.00 0.00 H new ATOM 0 HD12 ILE A 14 6.214 1.183 -2.320 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.280 2.431 -1.053 1.00 0.00 H new ATOM 238 N VAL A 15 2.464 2.572 0.990 1.00 0.00 N ATOM 239 CA VAL A 15 2.433 2.836 2.423 1.00 0.00 C ATOM 240 C VAL A 15 1.153 2.292 3.050 1.00 0.00 C ATOM 241 O VAL A 15 1.143 1.891 4.211 1.00 0.00 O ATOM 242 CB VAL A 15 2.528 4.345 2.715 1.00 0.00 C ATOM 243 CG1 VAL A 15 2.489 4.610 4.213 1.00 0.00 C ATOM 244 CG2 VAL A 15 3.790 4.932 2.099 1.00 0.00 C ATOM 0 H VAL A 15 2.760 3.368 0.425 1.00 0.00 H new ATOM 0 HA VAL A 15 3.295 2.332 2.859 1.00 0.00 H new ATOM 0 HB VAL A 15 1.666 4.833 2.262 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.558 5.683 4.395 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.554 4.231 4.625 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.328 4.106 4.694 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.839 5.999 2.316 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.665 4.436 2.519 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.772 4.782 1.019 1.00 0.00 H new ATOM 254 N LEU A 16 0.075 2.278 2.274 1.00 0.00 N ATOM 255 CA LEU A 16 -1.201 1.782 2.770 1.00 0.00 C ATOM 256 C LEU A 16 -1.303 0.269 2.654 1.00 0.00 C ATOM 257 O LEU A 16 -1.429 -0.424 3.665 1.00 0.00 O ATOM 258 CB LEU A 16 -2.387 2.457 2.068 1.00 0.00 C ATOM 259 CG LEU A 16 -2.650 3.918 2.459 1.00 0.00 C ATOM 260 CD1 LEU A 16 -2.902 4.028 3.955 1.00 0.00 C ATOM 261 CD2 LEU A 16 -1.503 4.828 2.047 1.00 0.00 C ATOM 0 H LEU A 16 0.059 2.602 1.307 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.245 2.041 3.828 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.221 2.413 0.992 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.286 1.877 2.276 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.540 4.247 1.923 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.087 5.070 4.217 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.771 3.427 4.223 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.029 3.666 4.499 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.728 5.853 2.342 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.586 4.502 2.538 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.372 4.782 0.966 1.00 0.00 H new ATOM 273 N ILE A 17 -1.228 -0.256 1.434 1.00 0.00 N ATOM 274 CA ILE A 17 -1.296 -1.699 1.254 1.00 0.00 C ATOM 275 C ILE A 17 -0.105 -2.375 1.931 1.00 0.00 C ATOM 276 O ILE A 17 -0.103 -3.588 2.139 1.00 0.00 O ATOM 277 CB ILE A 17 -1.377 -2.098 -0.238 1.00 0.00 C ATOM 278 CG1 ILE A 17 -2.732 -1.688 -0.832 1.00 0.00 C ATOM 279 CG2 ILE A 17 -1.163 -3.598 -0.409 1.00 0.00 C ATOM 280 CD1 ILE A 17 -3.060 -0.215 -0.695 1.00 0.00 C ATOM 0 H ILE A 17 -1.123 0.283 0.575 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.215 -2.044 1.727 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.586 -1.572 -0.772 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.746 -1.953 -1.889 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.517 -2.268 -0.347 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.224 -3.856 -1.466 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.180 -3.871 -0.025 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.931 -4.140 0.142 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.034 -0.016 -1.142 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.083 0.056 0.361 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -2.299 0.376 -1.205 1.00 0.00 H new ATOM 292 N THR A 18 0.894 -1.575 2.295 1.00 0.00 N ATOM 293 CA THR A 18 2.077 -2.093 2.971 1.00 0.00 C ATOM 294 C THR A 18 1.817 -2.230 4.468 1.00 0.00 C ATOM 295 O THR A 18 2.152 -3.251 5.068 1.00 0.00 O ATOM 296 CB THR A 18 3.287 -1.188 2.725 1.00 0.00 C ATOM 297 OG1 THR A 18 3.594 -1.127 1.344 1.00 0.00 O ATOM 298 CG2 THR A 18 4.535 -1.644 3.451 1.00 0.00 C ATOM 0 H THR A 18 0.907 -0.568 2.133 1.00 0.00 H new ATOM 0 HA THR A 18 2.297 -3.078 2.561 1.00 0.00 H new ATOM 0 HB THR A 18 2.998 -0.210 3.111 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.796 -0.856 0.843 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.354 -0.958 3.233 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.348 -1.656 4.525 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.803 -2.647 3.119 1.00 0.00 H new ATOM 306 N VAL A 19 1.207 -1.207 5.075 1.00 0.00 N ATOM 307 CA VAL A 19 0.905 -1.260 6.502 1.00 0.00 C ATOM 308 C VAL A 19 0.029 -2.468 6.816 1.00 0.00 C ATOM 309 O VAL A 19 0.357 -3.277 7.685 1.00 0.00 O ATOM 310 CB VAL A 19 0.206 0.024 6.998 1.00 0.00 C ATOM 311 CG1 VAL A 19 -0.155 -0.092 8.474 1.00 0.00 C ATOM 312 CG2 VAL A 19 1.093 1.237 6.767 1.00 0.00 C ATOM 0 H VAL A 19 0.918 -0.348 4.607 1.00 0.00 H new ATOM 0 HA VAL A 19 1.857 -1.348 7.025 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.714 0.151 6.428 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.646 0.824 8.801 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.829 -0.937 8.619 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.751 -0.247 9.059 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.584 2.133 7.123 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.029 1.112 7.310 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.302 1.337 5.702 1.00 0.00 H new ATOM 322 N ILE A 20 -1.082 -2.593 6.096 1.00 0.00 N ATOM 323 CA ILE A 20 -1.984 -3.696 6.287 1.00 0.00 C ATOM 324 C ILE A 20 -1.281 -5.020 6.009 1.00 0.00 C ATOM 325 O ILE A 20 -1.383 -5.963 6.792 1.00 0.00 O ATOM 326 CB ILE A 20 -3.209 -3.542 5.374 1.00 0.00 C ATOM 327 CG1 ILE A 20 -2.793 -3.498 3.901 1.00 0.00 C ATOM 328 CG2 ILE A 20 -3.992 -2.292 5.747 1.00 0.00 C ATOM 329 CD1 ILE A 20 -3.958 -3.316 2.951 1.00 0.00 C ATOM 0 H ILE A 20 -1.370 -1.933 5.373 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.316 -3.695 7.325 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.852 -4.411 5.516 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.085 -2.682 3.756 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.271 -4.422 3.651 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.858 -2.196 5.091 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.327 -2.368 6.782 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.353 -1.416 5.636 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.591 -3.294 1.925 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.656 -4.145 3.069 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.467 -2.378 3.175 1.00 0.00 H new ATOM 341 N LEU A 21 -0.546 -5.078 4.901 1.00 0.00 N ATOM 342 CA LEU A 21 0.193 -6.282 4.532 1.00 0.00 C ATOM 343 C LEU A 21 0.995 -6.814 5.713 1.00 0.00 C ATOM 344 O LEU A 21 0.994 -8.014 5.988 1.00 0.00 O ATOM 345 CB LEU A 21 1.109 -5.983 3.337 1.00 0.00 C ATOM 346 CG LEU A 21 2.011 -7.134 2.878 1.00 0.00 C ATOM 347 CD1 LEU A 21 2.681 -6.781 1.559 1.00 0.00 C ATOM 348 CD2 LEU A 21 3.073 -7.441 3.925 1.00 0.00 C ATOM 0 H LEU A 21 -0.446 -4.305 4.243 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.519 -7.055 4.244 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.487 -5.677 2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.741 -5.132 3.593 1.00 0.00 H new ATOM 0 HG LEU A 21 1.389 -8.019 2.742 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.319 -7.606 1.243 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.919 -6.600 0.801 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.286 -5.883 1.687 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.701 -8.261 3.577 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.689 -6.557 4.089 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.591 -7.725 4.860 1.00 0.00 H new ATOM 360 N MET A 22 1.672 -5.917 6.415 1.00 0.00 N ATOM 361 CA MET A 22 2.463 -6.306 7.571 1.00 0.00 C ATOM 362 C MET A 22 1.564 -6.551 8.779 1.00 0.00 C ATOM 363 O MET A 22 1.975 -7.181 9.752 1.00 0.00 O ATOM 364 CB MET A 22 3.496 -5.225 7.897 1.00 0.00 C ATOM 365 CG MET A 22 4.471 -4.952 6.763 1.00 0.00 C ATOM 366 SD MET A 22 5.674 -3.674 7.174 1.00 0.00 S ATOM 367 CE MET A 22 6.632 -3.611 5.661 1.00 0.00 C ATOM 0 H MET A 22 1.689 -4.919 6.205 1.00 0.00 H new ATOM 0 HA MET A 22 2.985 -7.233 7.332 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.975 -4.301 8.148 1.00 0.00 H new ATOM 0 HB3 MET A 22 4.056 -5.525 8.782 1.00 0.00 H new ATOM 0 HG2 MET A 22 4.997 -5.873 6.512 1.00 0.00 H new ATOM 0 HG3 MET A 22 3.915 -4.650 5.876 1.00 0.00 H new ATOM 0 HE1 MET A 22 7.110 -2.635 5.573 1.00 0.00 H new ATOM 0 HE2 MET A 22 7.396 -4.388 5.681 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.974 -3.771 4.807 1.00 0.00 H new ATOM 377 N TRP A 23 0.332 -6.052 8.709 1.00 0.00 N ATOM 378 CA TRP A 23 -0.620 -6.215 9.794 1.00 0.00 C ATOM 379 C TRP A 23 -1.108 -7.647 9.875 1.00 0.00 C ATOM 380 O TRP A 23 -1.492 -8.119 10.945 1.00 0.00 O ATOM 381 CB TRP A 23 -1.805 -5.261 9.624 1.00 0.00 C ATOM 382 CG TRP A 23 -2.813 -5.362 10.729 1.00 0.00 C ATOM 383 CD1 TRP A 23 -2.598 -5.130 12.058 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.191 -5.726 10.602 1.00 0.00 C ATOM 385 NE1 TRP A 23 -3.761 -5.325 12.764 1.00 0.00 N ATOM 386 CE2 TRP A 23 -4.752 -5.692 11.892 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.005 -6.077 9.522 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -6.091 -5.996 12.130 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -6.334 -6.377 9.758 1.00 0.00 C ATOM 390 CH2 TRP A 23 -6.865 -6.335 11.053 1.00 0.00 C ATOM 0 H TRP A 23 -0.027 -5.531 7.909 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.109 -5.972 10.726 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.434 -4.237 9.573 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.296 -5.469 8.674 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.653 -4.836 12.490 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -3.869 -5.215 13.772 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.603 -6.113 8.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.503 -5.965 13.128 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.973 -6.648 8.930 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.907 -6.575 11.205 1.00 0.00 H new ATOM 401 N LEU A 24 -1.082 -8.345 8.748 1.00 0.00 N ATOM 402 CA LEU A 24 -1.519 -9.736 8.739 1.00 0.00 C ATOM 403 C LEU A 24 -0.374 -10.698 8.415 1.00 0.00 C ATOM 404 O LEU A 24 -0.455 -11.883 8.737 1.00 0.00 O ATOM 405 CB LEU A 24 -2.733 -9.978 7.815 1.00 0.00 C ATOM 406 CG LEU A 24 -2.545 -9.753 6.308 1.00 0.00 C ATOM 407 CD1 LEU A 24 -2.184 -8.314 6.010 1.00 0.00 C ATOM 408 CD2 LEU A 24 -1.501 -10.702 5.744 1.00 0.00 C ATOM 0 H LEU A 24 -0.771 -7.983 7.847 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.850 -9.949 9.755 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.064 -11.006 7.961 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.543 -9.331 8.151 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.495 -9.966 5.819 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.057 -8.186 4.935 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.981 -7.659 6.362 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.254 -8.060 6.518 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.386 -10.523 4.675 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.548 -10.533 6.245 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.819 -11.732 5.907 1.00 0.00 H new ATOM 420 N LEU A 25 0.702 -10.198 7.805 1.00 0.00 N ATOM 421 CA LEU A 25 1.842 -11.057 7.493 1.00 0.00 C ATOM 422 C LEU A 25 2.850 -11.073 8.641 1.00 0.00 C ATOM 423 O LEU A 25 3.751 -11.911 8.674 1.00 0.00 O ATOM 424 CB LEU A 25 2.540 -10.637 6.195 1.00 0.00 C ATOM 425 CG LEU A 25 1.690 -10.744 4.926 1.00 0.00 C ATOM 426 CD1 LEU A 25 2.529 -10.447 3.694 1.00 0.00 C ATOM 427 CD2 LEU A 25 1.054 -12.124 4.823 1.00 0.00 C ATOM 0 H LEU A 25 0.807 -9.223 7.523 1.00 0.00 H new ATOM 0 HA LEU A 25 1.446 -12.063 7.354 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.876 -9.605 6.301 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.432 -11.251 6.067 1.00 0.00 H new ATOM 0 HG LEU A 25 0.893 -10.003 4.983 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.907 -10.528 2.802 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.933 -9.437 3.764 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.349 -11.162 3.631 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.454 -12.181 3.915 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.835 -12.883 4.790 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.417 -12.297 5.690 1.00 0.00 H new ATOM 439 N VAL A 26 2.695 -10.144 9.579 1.00 0.00 N ATOM 440 CA VAL A 26 3.590 -10.058 10.721 1.00 0.00 C ATOM 441 C VAL A 26 2.931 -10.591 11.984 1.00 0.00 C ATOM 442 O VAL A 26 3.601 -11.066 12.901 1.00 0.00 O ATOM 443 CB VAL A 26 4.034 -8.609 10.976 1.00 0.00 C ATOM 444 CG1 VAL A 26 5.034 -8.542 12.123 1.00 0.00 C ATOM 445 CG2 VAL A 26 4.613 -7.992 9.711 1.00 0.00 C ATOM 0 H VAL A 26 1.956 -9.441 9.568 1.00 0.00 H new ATOM 0 HA VAL A 26 4.460 -10.669 10.480 1.00 0.00 H new ATOM 0 HB VAL A 26 3.156 -8.030 11.262 1.00 0.00 H new ATOM 0 HG11 VAL A 26 5.334 -7.506 12.285 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.573 -8.932 13.031 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.912 -9.139 11.876 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.921 -6.966 9.914 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.476 -8.572 9.386 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.857 -7.995 8.926 1.00 0.00 H new ATOM 455 N ARG A 27 1.614 -10.493 12.024 1.00 0.00 N ATOM 456 CA ARG A 27 0.840 -10.945 13.179 1.00 0.00 C ATOM 457 C ARG A 27 1.129 -12.403 13.545 1.00 0.00 C ATOM 458 O ARG A 27 0.762 -12.855 14.629 1.00 0.00 O ATOM 459 CB ARG A 27 -0.662 -10.726 12.939 1.00 0.00 C ATOM 460 CG ARG A 27 -1.225 -11.388 11.684 1.00 0.00 C ATOM 461 CD ARG A 27 -1.181 -12.909 11.751 1.00 0.00 C ATOM 462 NE ARG A 27 -1.876 -13.431 12.928 1.00 0.00 N ATOM 463 CZ ARG A 27 -3.180 -13.280 13.150 1.00 0.00 C ATOM 464 NH1 ARG A 27 -3.955 -12.694 12.245 1.00 0.00 N ATOM 465 NH2 ARG A 27 -3.717 -13.738 14.273 1.00 0.00 N ATOM 0 H ARG A 27 1.051 -10.103 11.268 1.00 0.00 H new ATOM 0 HA ARG A 27 1.152 -10.341 14.031 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.210 -11.100 13.804 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.851 -9.654 12.881 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.256 -11.065 11.539 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.660 -11.050 10.815 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.634 -13.324 10.850 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.143 -13.240 11.768 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.328 -13.942 13.621 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.552 -12.355 11.371 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.953 -12.583 12.424 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.131 -14.205 14.965 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.716 -13.623 14.445 1.00 0.00 H new ATOM 479 N SER A 28 1.787 -13.139 12.650 1.00 0.00 N ATOM 480 CA SER A 28 2.109 -14.535 12.911 1.00 0.00 C ATOM 481 C SER A 28 3.604 -14.785 12.766 1.00 0.00 C ATOM 482 O SER A 28 4.352 -14.736 13.741 1.00 0.00 O ATOM 483 CB SER A 28 1.316 -15.449 11.971 1.00 0.00 C ATOM 484 OG SER A 28 1.611 -15.167 10.614 1.00 0.00 O ATOM 0 H SER A 28 2.104 -12.792 11.745 1.00 0.00 H new ATOM 0 HA SER A 28 1.828 -14.764 13.939 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.551 -16.491 12.188 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.248 -15.320 12.148 1.00 0.00 H new ATOM 0 HG SER A 28 1.093 -15.765 10.036 1.00 0.00 H new ATOM 490 N TYR A 29 4.021 -15.049 11.540 1.00 0.00 N ATOM 491 CA TYR A 29 5.426 -15.312 11.229 1.00 0.00 C ATOM 492 C TYR A 29 5.585 -15.799 9.791 1.00 0.00 C ATOM 493 O TYR A 29 6.123 -16.880 9.547 1.00 0.00 O ATOM 494 CB TYR A 29 6.019 -16.345 12.197 1.00 0.00 C ATOM 495 CG TYR A 29 5.304 -17.684 12.218 1.00 0.00 C ATOM 496 CD1 TYR A 29 4.193 -17.935 11.414 1.00 0.00 C ATOM 497 CD2 TYR A 29 5.747 -18.704 13.053 1.00 0.00 C ATOM 498 CE1 TYR A 29 3.551 -19.160 11.446 1.00 0.00 C ATOM 499 CE2 TYR A 29 5.109 -19.929 13.089 1.00 0.00 C ATOM 500 CZ TYR A 29 4.013 -20.151 12.284 1.00 0.00 C ATOM 501 OH TYR A 29 3.375 -21.371 12.318 1.00 0.00 O ATOM 0 H TYR A 29 3.402 -15.088 10.730 1.00 0.00 H new ATOM 0 HA TYR A 29 5.969 -14.374 11.343 1.00 0.00 H new ATOM 0 HB2 TYR A 29 7.063 -16.511 11.933 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.007 -15.927 13.204 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.828 -17.161 10.756 1.00 0.00 H new ATOM 0 HD2 TYR A 29 6.606 -18.535 13.685 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.692 -19.339 10.817 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.468 -20.709 13.745 1.00 0.00 H new ATOM 0 HH TYR A 29 3.826 -21.958 12.960 1.00 0.00 H new ATOM 511 N GLN A 30 5.114 -14.996 8.842 1.00 0.00 N ATOM 512 CA GLN A 30 5.204 -15.351 7.430 1.00 0.00 C ATOM 513 C GLN A 30 4.632 -14.247 6.547 1.00 0.00 C ATOM 514 O GLN A 30 3.621 -13.630 6.882 1.00 0.00 O ATOM 515 CB GLN A 30 4.472 -16.663 7.169 1.00 0.00 C ATOM 516 CG GLN A 30 3.014 -16.632 7.580 1.00 0.00 C ATOM 517 CD GLN A 30 2.333 -17.965 7.382 1.00 0.00 C ATOM 518 OE1 GLN A 30 2.193 -18.449 6.259 1.00 0.00 O ATOM 519 NE2 GLN A 30 1.935 -18.579 8.485 1.00 0.00 N ATOM 0 H GLN A 30 4.667 -14.097 9.024 1.00 0.00 H new ATOM 0 HA GLN A 30 6.258 -15.474 7.180 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.537 -16.902 6.107 1.00 0.00 H new ATOM 0 HB3 GLN A 30 4.976 -17.465 7.708 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.941 -16.341 8.628 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.492 -15.870 7.001 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.073 -18.136 9.393 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.490 -19.495 8.427 1.00 0.00 H new ATOM 528 N TYR A 31 5.287 -14.003 5.418 1.00 0.00 N ATOM 529 CA TYR A 31 4.847 -12.974 4.484 1.00 0.00 C ATOM 530 C TYR A 31 4.984 -13.454 3.042 1.00 0.00 C ATOM 531 O TYR A 31 5.964 -14.170 2.748 1.00 0.00 O ATOM 532 CB TYR A 31 5.654 -11.689 4.684 1.00 0.00 C ATOM 533 CG TYR A 31 7.141 -11.864 4.471 1.00 0.00 C ATOM 534 CD1 TYR A 31 7.882 -12.730 5.266 1.00 0.00 C ATOM 535 CD2 TYR A 31 7.805 -11.163 3.472 1.00 0.00 C ATOM 536 CE1 TYR A 31 9.242 -12.892 5.071 1.00 0.00 C ATOM 537 CE2 TYR A 31 9.163 -11.319 3.271 1.00 0.00 C ATOM 538 CZ TYR A 31 9.876 -12.185 4.072 1.00 0.00 C ATOM 539 OH TYR A 31 11.229 -12.342 3.875 1.00 0.00 O ATOM 540 OXT TYR A 31 4.109 -13.110 2.220 1.00 0.00 O ATOM 0 H TYR A 31 6.126 -14.505 5.127 1.00 0.00 H new ATOM 0 HA TYR A 31 3.795 -12.767 4.683 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.285 -10.928 3.996 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.482 -11.316 5.694 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.388 -13.286 6.049 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.250 -10.484 2.841 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.804 -13.569 5.698 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.663 -10.765 2.490 1.00 0.00 H new ATOM 0 HH TYR A 31 11.519 -11.773 3.131 1.00 0.00 H new TER 550 TYR A 31