USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 365 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 Set 1.1: A 6 LYS NZ :NH3+ -157:sc= 0.396 (180deg=0.183) USER MOD Set 1.2: A 7 HIS : no HD1:sc= -2.91 K(o=-2.5,f=-5.8!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.602 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN :FLIP amide:sc= -0.438 F(o=-2.1!,f=-0.44) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 146:sc= -0.0551 (180deg=-1.32!) USER MOD Single : A 50 SER OG : rot -153:sc= 0.027 USER MOD Single : A 51 ASN : amide:sc= -0.414 K(o=-0.41,f=-3.1!) USER MOD Single : A 52 TYR OH : rot -179:sc= -3.38! USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 -3.074 -7.788 -1.562 1.00 0.00 N ATOM 21 CA GLU A 2 -3.493 -6.778 -0.595 1.00 0.00 C ATOM 22 C GLU A 2 -2.650 -6.850 0.680 1.00 0.00 C ATOM 23 O GLU A 2 -2.610 -7.881 1.352 1.00 0.00 O ATOM 24 CB GLU A 2 -4.974 -6.937 -0.230 1.00 0.00 C ATOM 25 CG GLU A 2 -5.447 -8.382 -0.169 1.00 0.00 C ATOM 26 CD GLU A 2 -5.783 -8.827 1.241 1.00 0.00 C ATOM 27 OE1 GLU A 2 -6.801 -8.351 1.787 1.00 0.00 O ATOM 28 OE2 GLU A 2 -5.031 -9.653 1.798 1.00 0.00 O ATOM 0 HA GLU A 2 -3.346 -5.806 -1.066 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -5.151 -6.467 0.737 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -5.577 -6.399 -0.961 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -6.326 -8.500 -0.802 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.672 -9.032 -0.576 1.00 0.00 H new ATOM 35 N ALA A 3 -2.037 -5.729 1.040 1.00 0.00 N ATOM 36 CA ALA A 3 -1.229 -5.646 2.258 1.00 0.00 C ATOM 37 C ALA A 3 -1.931 -4.817 3.327 1.00 0.00 C ATOM 38 O ALA A 3 -3.097 -4.449 3.193 1.00 0.00 O ATOM 39 CB ALA A 3 0.145 -5.071 1.946 1.00 0.00 C ATOM 0 H ALA A 3 -2.082 -4.861 0.507 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.101 -6.655 2.649 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.733 -5.016 2.862 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.653 -5.713 1.227 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.034 -4.072 1.525 1.00 0.00 H new ATOM 45 N ILE A 4 -1.204 -4.572 4.418 1.00 0.00 N ATOM 46 CA ILE A 4 -1.759 -3.827 5.542 1.00 0.00 C ATOM 47 C ILE A 4 -0.822 -2.710 6.010 1.00 0.00 C ATOM 48 O ILE A 4 0.388 -2.906 6.129 1.00 0.00 O ATOM 49 CB ILE A 4 -2.072 -4.767 6.735 1.00 0.00 C ATOM 50 CG1 ILE A 4 -2.716 -4.009 7.908 1.00 0.00 C ATOM 51 CG2 ILE A 4 -0.820 -5.519 7.168 1.00 0.00 C ATOM 52 CD1 ILE A 4 -1.739 -3.391 8.884 1.00 0.00 C ATOM 0 H ILE A 4 -0.239 -4.876 4.544 1.00 0.00 H new ATOM 0 HA ILE A 4 -2.684 -3.374 5.186 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.805 -5.500 6.399 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.352 -3.221 7.506 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.365 -4.696 8.452 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.060 -6.173 8.006 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.449 -6.117 6.336 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.054 -4.806 7.472 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.289 -2.879 9.674 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.118 -4.173 9.321 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.106 -2.675 8.360 1.00 0.00 H new ATOM 64 N ALA A 5 -1.410 -1.554 6.314 1.00 0.00 N ATOM 65 CA ALA A 5 -0.661 -0.390 6.796 1.00 0.00 C ATOM 66 C ALA A 5 -0.094 -0.593 8.198 1.00 0.00 C ATOM 67 O ALA A 5 -0.838 -0.825 9.148 1.00 0.00 O ATOM 68 CB ALA A 5 -1.551 0.839 6.770 1.00 0.00 C ATOM 0 H ALA A 5 -2.415 -1.396 6.234 1.00 0.00 H new ATOM 0 HA ALA A 5 0.188 -0.253 6.126 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.990 1.702 7.129 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.887 1.024 5.750 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.416 0.675 7.413 1.00 0.00 H new ATOM 74 N LYS A 6 1.217 -0.410 8.342 1.00 0.00 N ATOM 75 CA LYS A 6 1.860 -0.507 9.656 1.00 0.00 C ATOM 76 C LYS A 6 1.828 0.857 10.368 1.00 0.00 C ATOM 77 O LYS A 6 1.915 0.942 11.592 1.00 0.00 O ATOM 78 CB LYS A 6 3.299 -1.011 9.512 1.00 0.00 C ATOM 79 CG LYS A 6 3.389 -2.476 9.111 1.00 0.00 C ATOM 80 CD LYS A 6 4.801 -3.016 9.270 1.00 0.00 C ATOM 81 CE LYS A 6 5.705 -2.555 8.138 1.00 0.00 C ATOM 82 NZ LYS A 6 6.567 -1.414 8.549 1.00 0.00 N ATOM 0 H LYS A 6 1.853 -0.195 7.574 1.00 0.00 H new ATOM 0 HA LYS A 6 1.307 -1.224 10.263 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.815 -0.406 8.767 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.823 -0.868 10.457 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.704 -3.063 9.722 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.070 -2.590 8.075 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.213 -2.685 10.223 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.774 -4.105 9.295 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.332 -3.385 7.812 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.096 -2.261 7.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.867 -0.884 7.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.032 -0.785 9.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.406 -1.774 9.048 1.00 0.00 H new ATOM 96 N HIS A 7 1.685 1.910 9.567 1.00 0.00 N ATOM 97 CA HIS A 7 1.615 3.280 10.087 1.00 0.00 C ATOM 98 C HIS A 7 0.756 4.130 9.158 1.00 0.00 C ATOM 99 O HIS A 7 0.130 3.641 8.223 1.00 0.00 O ATOM 100 CB HIS A 7 3.011 3.901 10.250 1.00 0.00 C ATOM 101 CG HIS A 7 4.036 3.408 9.273 1.00 0.00 C ATOM 102 ND1 HIS A 7 4.371 2.078 9.135 1.00 0.00 N ATOM 103 CD2 HIS A 7 4.817 4.081 8.395 1.00 0.00 C ATOM 104 CE1 HIS A 7 5.310 1.955 8.215 1.00 0.00 C ATOM 105 NE2 HIS A 7 5.598 3.155 7.750 1.00 0.00 N ATOM 0 H HIS A 7 1.615 1.844 8.552 1.00 0.00 H new ATOM 0 HA HIS A 7 1.162 3.248 11.078 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.926 4.983 10.151 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.367 3.701 11.261 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.824 5.149 8.232 1.00 0.00 H new ATOM 0 HE1 HIS A 7 5.765 1.029 7.897 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.289 3.361 7.028 1.00 0.00 H new ATOM 114 N ASP A 8 0.617 5.391 9.574 1.00 0.00 N ATOM 115 CA ASP A 8 -0.257 6.333 8.875 1.00 0.00 C ATOM 116 C ASP A 8 0.485 7.041 7.743 1.00 0.00 C ATOM 117 O ASP A 8 1.674 7.339 7.863 1.00 0.00 O ATOM 118 CB ASP A 8 -0.816 7.366 9.856 1.00 0.00 C ATOM 119 CG ASP A 8 0.266 8.016 10.694 1.00 0.00 C ATOM 120 OD1 ASP A 8 1.133 8.704 10.114 1.00 0.00 O ATOM 121 OD2 ASP A 8 0.247 7.838 11.931 1.00 0.00 O ATOM 0 H ASP A 8 1.096 5.781 10.386 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.081 5.766 8.442 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.353 8.136 9.301 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.539 6.884 10.513 1.00 0.00 H new ATOM 126 N PHE A 9 -0.212 7.287 6.632 1.00 0.00 N ATOM 127 CA PHE A 9 0.416 7.961 5.496 1.00 0.00 C ATOM 128 C PHE A 9 -0.531 8.964 4.828 1.00 0.00 C ATOM 129 O PHE A 9 -1.571 8.581 4.293 1.00 0.00 O ATOM 130 CB PHE A 9 0.879 6.960 4.438 1.00 0.00 C ATOM 131 CG PHE A 9 2.115 7.393 3.704 1.00 0.00 C ATOM 132 CD1 PHE A 9 3.310 7.578 4.381 1.00 0.00 C ATOM 133 CD2 PHE A 9 2.083 7.614 2.336 1.00 0.00 C ATOM 134 CE1 PHE A 9 4.449 7.978 3.708 1.00 0.00 C ATOM 135 CE2 PHE A 9 3.219 8.013 1.658 1.00 0.00 C ATOM 136 CZ PHE A 9 4.403 8.195 2.344 1.00 0.00 C ATOM 0 H PHE A 9 -1.191 7.036 6.496 1.00 0.00 H new ATOM 0 HA PHE A 9 1.276 8.494 5.902 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.068 5.999 4.917 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.075 6.805 3.719 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.352 7.408 5.447 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.160 7.473 1.794 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.374 8.121 4.247 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.181 8.182 0.592 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.292 8.506 1.816 1.00 0.00 H new ATOM 146 N SER A 10 -0.113 10.227 4.772 1.00 0.00 N ATOM 147 CA SER A 10 -0.900 11.262 4.096 1.00 0.00 C ATOM 148 C SER A 10 -0.150 11.797 2.879 1.00 0.00 C ATOM 149 O SER A 10 0.835 12.528 2.981 1.00 0.00 O ATOM 150 CB SER A 10 -1.278 12.392 5.056 1.00 0.00 C ATOM 151 OG SER A 10 -2.523 12.967 4.701 1.00 0.00 O ATOM 0 H SER A 10 0.760 10.559 5.183 1.00 0.00 H new ATOM 0 HA SER A 10 -1.828 10.807 3.750 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.329 12.007 6.074 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.503 13.158 5.044 1.00 0.00 H new ATOM 0 HG SER A 10 -2.743 13.685 5.330 1.00 0.00 H new ATOM 157 N ALA A 11 -0.653 11.375 1.722 1.00 0.00 N ATOM 158 CA ALA A 11 -0.077 11.735 0.432 1.00 0.00 C ATOM 159 C ALA A 11 -0.083 13.242 0.179 1.00 0.00 C ATOM 160 O ALA A 11 -1.067 13.785 -0.322 1.00 0.00 O ATOM 161 CB ALA A 11 -0.910 11.014 -0.607 1.00 0.00 C ATOM 0 H ALA A 11 -1.473 10.773 1.654 1.00 0.00 H new ATOM 0 HA ALA A 11 0.973 11.444 0.395 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.528 11.243 -1.602 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.855 9.939 -0.436 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.947 11.341 -0.532 1.00 0.00 H new ATOM 167 N THR A 12 1.055 13.891 0.400 1.00 0.00 N ATOM 168 CA THR A 12 1.154 15.329 0.162 1.00 0.00 C ATOM 169 C THR A 12 0.949 15.698 -1.311 1.00 0.00 C ATOM 170 O THR A 12 0.115 16.553 -1.608 1.00 0.00 O ATOM 171 CB THR A 12 2.514 15.847 0.635 1.00 0.00 C ATOM 172 OG1 THR A 12 2.669 17.218 0.317 1.00 0.00 O ATOM 173 CG2 THR A 12 3.686 15.103 0.033 1.00 0.00 C ATOM 0 H THR A 12 1.912 13.453 0.739 1.00 0.00 H new ATOM 0 HA THR A 12 0.354 15.801 0.732 1.00 0.00 H new ATOM 0 HB THR A 12 2.519 15.687 1.713 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.544 17.529 0.629 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.617 15.523 0.412 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.626 14.049 0.305 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.660 15.200 -1.052 1.00 0.00 H new ATOM 181 N ALA A 13 1.642 15.043 -2.243 1.00 0.00 N ATOM 182 CA ALA A 13 1.479 15.312 -3.672 1.00 0.00 C ATOM 183 C ALA A 13 0.320 14.494 -4.240 1.00 0.00 C ATOM 184 O ALA A 13 -0.116 13.509 -3.645 1.00 0.00 O ATOM 185 CB ALA A 13 2.771 14.988 -4.409 1.00 0.00 C ATOM 0 H ALA A 13 2.327 14.317 -2.031 1.00 0.00 H new ATOM 0 HA ALA A 13 1.250 16.369 -3.809 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.644 15.190 -5.473 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.579 15.606 -4.016 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.017 13.936 -4.267 1.00 0.00 H new ATOM 191 N ASP A 14 -0.163 14.921 -5.413 1.00 0.00 N ATOM 192 CA ASP A 14 -1.267 14.243 -6.098 1.00 0.00 C ATOM 193 C ASP A 14 -0.826 12.903 -6.696 1.00 0.00 C ATOM 194 O ASP A 14 0.344 12.729 -7.034 1.00 0.00 O ATOM 195 CB ASP A 14 -1.835 15.104 -7.225 1.00 0.00 C ATOM 196 CG ASP A 14 -0.761 15.593 -8.175 1.00 0.00 C ATOM 197 OD1 ASP A 14 0.039 16.462 -7.770 1.00 0.00 O ATOM 198 OD2 ASP A 14 -0.719 15.107 -9.325 1.00 0.00 O ATOM 0 H ASP A 14 0.196 15.737 -5.908 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.033 14.069 -5.342 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.574 14.528 -7.782 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.355 15.961 -6.797 1.00 0.00 H new ATOM 203 N ASP A 15 -1.786 11.984 -6.857 1.00 0.00 N ATOM 204 CA ASP A 15 -1.536 10.663 -7.464 1.00 0.00 C ATOM 205 C ASP A 15 -1.017 9.631 -6.468 1.00 0.00 C ATOM 206 O ASP A 15 -0.711 8.493 -6.819 1.00 0.00 O ATOM 207 CB ASP A 15 -0.532 10.773 -8.621 1.00 0.00 C ATOM 208 CG ASP A 15 -1.033 11.667 -9.740 1.00 0.00 C ATOM 209 OD1 ASP A 15 -2.227 11.562 -10.093 1.00 0.00 O ATOM 210 OD2 ASP A 15 -0.231 12.467 -10.267 1.00 0.00 O ATOM 0 H ASP A 15 -2.755 12.130 -6.573 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.505 10.322 -7.830 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.412 11.164 -8.243 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.329 9.778 -9.018 1.00 0.00 H new ATOM 215 N GLU A 16 -0.943 10.061 -5.218 1.00 0.00 N ATOM 216 CA GLU A 16 -0.492 9.226 -4.119 1.00 0.00 C ATOM 217 C GLU A 16 -1.685 8.676 -3.340 1.00 0.00 C ATOM 218 O GLU A 16 -2.811 9.148 -3.496 1.00 0.00 O ATOM 219 CB GLU A 16 0.386 10.045 -3.181 1.00 0.00 C ATOM 220 CG GLU A 16 1.201 9.208 -2.209 1.00 0.00 C ATOM 221 CD GLU A 16 2.674 9.561 -2.230 1.00 0.00 C ATOM 222 OE1 GLU A 16 3.061 10.539 -1.556 1.00 0.00 O ATOM 223 OE2 GLU A 16 3.442 8.860 -2.921 1.00 0.00 O ATOM 0 H GLU A 16 -1.197 11.008 -4.937 1.00 0.00 H new ATOM 0 HA GLU A 16 0.079 8.392 -4.528 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.065 10.656 -3.776 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.245 10.730 -2.614 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.812 9.347 -1.200 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.080 8.153 -2.454 1.00 0.00 H new ATOM 230 N LEU A 17 -1.430 7.682 -2.497 1.00 0.00 N ATOM 231 CA LEU A 17 -2.503 7.077 -1.715 1.00 0.00 C ATOM 232 C LEU A 17 -2.247 7.163 -0.211 1.00 0.00 C ATOM 233 O LEU A 17 -1.159 6.844 0.271 1.00 0.00 O ATOM 234 CB LEU A 17 -2.676 5.615 -2.116 1.00 0.00 C ATOM 235 CG LEU A 17 -4.094 5.212 -2.524 1.00 0.00 C ATOM 236 CD1 LEU A 17 -4.525 5.973 -3.760 1.00 0.00 C ATOM 237 CD2 LEU A 17 -4.181 3.713 -2.771 1.00 0.00 C ATOM 0 H LEU A 17 -0.505 7.282 -2.338 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.413 7.638 -1.929 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.002 5.401 -2.946 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.364 4.987 -1.282 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.767 5.464 -1.705 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.536 5.674 -4.037 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.506 7.043 -3.553 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.843 5.750 -4.581 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.199 3.450 -3.060 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.494 3.435 -3.570 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.913 3.178 -1.860 1.00 0.00 H new ATOM 249 N SER A 18 -3.270 7.603 0.518 1.00 0.00 N ATOM 250 CA SER A 18 -3.188 7.719 1.972 1.00 0.00 C ATOM 251 C SER A 18 -3.900 6.538 2.638 1.00 0.00 C ATOM 252 O SER A 18 -4.839 5.977 2.076 1.00 0.00 O ATOM 253 CB SER A 18 -3.807 9.028 2.474 1.00 0.00 C ATOM 254 OG SER A 18 -3.314 10.137 1.741 1.00 0.00 O ATOM 0 H SER A 18 -4.168 7.886 0.124 1.00 0.00 H new ATOM 0 HA SER A 18 -2.131 7.715 2.238 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.892 8.980 2.382 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.582 9.158 3.533 1.00 0.00 H new ATOM 0 HG SER A 18 -3.725 10.961 2.078 1.00 0.00 H new ATOM 260 N PHE A 19 -3.472 6.192 3.852 1.00 0.00 N ATOM 261 CA PHE A 19 -4.099 5.105 4.613 1.00 0.00 C ATOM 262 C PHE A 19 -3.694 5.163 6.081 1.00 0.00 C ATOM 263 O PHE A 19 -2.840 5.961 6.471 1.00 0.00 O ATOM 264 CB PHE A 19 -3.781 3.716 4.034 1.00 0.00 C ATOM 265 CG PHE A 19 -3.308 3.665 2.615 1.00 0.00 C ATOM 266 CD1 PHE A 19 -2.048 4.108 2.270 1.00 0.00 C ATOM 267 CD2 PHE A 19 -4.116 3.120 1.632 1.00 0.00 C ATOM 268 CE1 PHE A 19 -1.605 4.013 0.976 1.00 0.00 C ATOM 269 CE2 PHE A 19 -3.679 3.030 0.331 1.00 0.00 C ATOM 270 CZ PHE A 19 -2.419 3.471 0.001 1.00 0.00 C ATOM 0 H PHE A 19 -2.695 6.646 4.331 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.176 5.254 4.531 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.020 3.253 4.662 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.678 3.102 4.115 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.405 4.533 3.026 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.101 2.761 1.890 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.616 4.363 0.718 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.324 2.614 -0.429 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.067 3.394 -1.017 1.00 0.00 H new ATOM 280 N ARG A 20 -4.338 4.334 6.897 1.00 0.00 N ATOM 281 CA ARG A 20 -4.067 4.312 8.332 1.00 0.00 C ATOM 282 C ARG A 20 -3.735 2.906 8.831 1.00 0.00 C ATOM 283 O ARG A 20 -4.062 1.906 8.192 1.00 0.00 O ATOM 284 CB ARG A 20 -5.271 4.874 9.093 1.00 0.00 C ATOM 285 CG ARG A 20 -5.449 6.377 8.925 1.00 0.00 C ATOM 286 CD ARG A 20 -6.683 6.882 9.658 1.00 0.00 C ATOM 287 NE ARG A 20 -6.491 8.227 10.197 1.00 0.00 N ATOM 288 CZ ARG A 20 -6.573 9.340 9.471 1.00 0.00 C ATOM 289 NH1 ARG A 20 -6.842 9.278 8.173 1.00 0.00 N ATOM 290 NH2 ARG A 20 -6.388 10.521 10.045 1.00 0.00 N ATOM 0 H ARG A 20 -5.049 3.670 6.591 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.192 4.935 8.516 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.174 4.369 8.751 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.159 4.646 10.153 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.565 6.893 9.301 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.531 6.618 7.865 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.534 6.883 8.976 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.927 6.198 10.471 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.281 8.319 11.191 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.988 8.373 7.725 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.903 10.135 7.623 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.183 10.577 11.043 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.451 11.374 9.489 1.00 0.00 H new ATOM 304 N LYS A 21 -3.072 2.855 9.985 1.00 0.00 N ATOM 305 CA LYS A 21 -2.668 1.592 10.599 1.00 0.00 C ATOM 306 C LYS A 21 -3.852 0.637 10.740 1.00 0.00 C ATOM 307 O LYS A 21 -4.917 1.009 11.233 1.00 0.00 O ATOM 308 CB LYS A 21 -2.007 1.858 11.956 1.00 0.00 C ATOM 309 CG LYS A 21 -1.588 0.600 12.700 1.00 0.00 C ATOM 310 CD LYS A 21 -2.650 0.161 13.697 1.00 0.00 C ATOM 311 CE LYS A 21 -2.081 0.032 15.103 1.00 0.00 C ATOM 312 NZ LYS A 21 -2.571 -1.196 15.790 1.00 0.00 N ATOM 0 H LYS A 21 -2.801 3.682 10.517 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.941 1.109 9.946 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.129 2.486 11.804 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.699 2.423 12.581 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.405 -0.202 11.985 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.649 0.781 13.223 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.467 0.882 13.700 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.070 -0.795 13.385 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.992 0.010 15.054 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.356 0.910 15.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.161 -1.247 16.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.608 -1.164 15.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.287 -2.035 15.246 1.00 0.00 H new ATOM 326 N GLY A 22 -3.633 -0.610 10.325 1.00 0.00 N ATOM 327 CA GLY A 22 -4.658 -1.634 10.411 1.00 0.00 C ATOM 328 C GLY A 22 -5.477 -1.771 9.142 1.00 0.00 C ATOM 329 O GLY A 22 -6.265 -2.708 9.015 1.00 0.00 O ATOM 0 H GLY A 22 -2.751 -0.930 9.926 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.188 -2.591 10.637 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.324 -1.402 11.242 1.00 0.00 H new ATOM 333 N GLN A 23 -5.332 -0.831 8.212 1.00 0.00 N ATOM 334 CA GLN A 23 -6.102 -0.854 6.972 1.00 0.00 C ATOM 335 C GLN A 23 -5.568 -1.823 5.910 1.00 0.00 C ATOM 336 O GLN A 23 -4.396 -2.193 5.955 1.00 0.00 O ATOM 337 CB GLN A 23 -6.089 0.532 6.326 1.00 0.00 C ATOM 338 CG GLN A 23 -7.388 0.900 5.626 1.00 0.00 C ATOM 339 CD GLN A 23 -7.356 0.660 4.122 1.00 0.00 C ATOM 340 OE1 GLN A 23 -6.167 0.711 3.521 1.00 0.00 O flip ATOM 341 NE2 GLN A 23 -8.395 0.435 3.504 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.688 -0.044 8.294 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.098 -1.181 7.271 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.878 1.277 7.093 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.274 0.578 5.604 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.203 0.321 6.061 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.608 1.951 5.814 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.286 0.404 3.999 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.366 0.280 2.496 1.00 0.00 H new ATOM 350 N ILE A 24 -6.408 -2.255 4.968 1.00 0.00 N ATOM 351 CA ILE A 24 -5.963 -3.199 3.938 1.00 0.00 C ATOM 352 C ILE A 24 -6.039 -2.598 2.532 1.00 0.00 C ATOM 353 O ILE A 24 -7.122 -2.411 1.977 1.00 0.00 O ATOM 354 CB ILE A 24 -6.778 -4.516 3.964 1.00 0.00 C ATOM 355 CG1 ILE A 24 -7.237 -4.859 5.387 1.00 0.00 C ATOM 356 CG2 ILE A 24 -5.945 -5.657 3.393 1.00 0.00 C ATOM 357 CD1 ILE A 24 -8.400 -5.828 5.424 1.00 0.00 C ATOM 0 H ILE A 24 -7.385 -1.973 4.895 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.922 -3.419 4.174 1.00 0.00 H new ATOM 0 HB ILE A 24 -7.666 -4.376 3.348 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.399 -5.286 5.938 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.522 -3.941 5.901 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.526 -6.579 3.416 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.670 -5.427 2.364 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.042 -5.783 3.991 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -8.674 -6.028 6.460 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.252 -5.394 4.900 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.112 -6.761 4.939 1.00 0.00 H new ATOM 369 N LEU A 25 -4.872 -2.293 1.972 1.00 0.00 N ATOM 370 CA LEU A 25 -4.778 -1.702 0.634 1.00 0.00 C ATOM 371 C LEU A 25 -4.458 -2.759 -0.426 1.00 0.00 C ATOM 372 O LEU A 25 -3.656 -3.661 -0.184 1.00 0.00 O ATOM 373 CB LEU A 25 -3.687 -0.621 0.616 1.00 0.00 C ATOM 374 CG LEU A 25 -2.524 -0.819 1.590 1.00 0.00 C ATOM 375 CD1 LEU A 25 -1.835 -2.149 1.334 1.00 0.00 C ATOM 376 CD2 LEU A 25 -1.533 0.333 1.471 1.00 0.00 C ATOM 0 H LEU A 25 -3.971 -2.445 2.425 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.746 -1.261 0.398 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.282 -0.560 -0.394 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.154 0.340 0.830 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.919 -0.830 2.606 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.010 -2.273 2.036 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.550 -2.961 1.467 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.450 -2.169 0.315 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.711 0.179 2.170 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.142 0.373 0.454 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.036 1.271 1.704 1.00 0.00 H new ATOM 388 N LYS A 26 -5.050 -2.625 -1.615 1.00 0.00 N ATOM 389 CA LYS A 26 -4.800 -3.564 -2.710 1.00 0.00 C ATOM 390 C LYS A 26 -3.727 -3.025 -3.653 1.00 0.00 C ATOM 391 O LYS A 26 -3.914 -1.990 -4.292 1.00 0.00 O ATOM 392 CB LYS A 26 -6.089 -3.830 -3.490 1.00 0.00 C ATOM 393 CG LYS A 26 -7.191 -4.465 -2.663 1.00 0.00 C ATOM 394 CD LYS A 26 -7.688 -5.754 -3.296 1.00 0.00 C ATOM 395 CE LYS A 26 -8.548 -6.552 -2.332 1.00 0.00 C ATOM 396 NZ LYS A 26 -10.001 -6.316 -2.558 1.00 0.00 N ATOM 0 H LYS A 26 -5.705 -1.877 -1.843 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.446 -4.500 -2.277 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.454 -2.889 -3.901 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.863 -4.480 -4.335 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.821 -4.670 -1.658 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.020 -3.765 -2.561 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.264 -5.522 -4.192 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.837 -6.358 -3.611 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.331 -7.614 -2.446 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.291 -6.282 -1.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.554 -6.879 -1.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.214 -5.307 -2.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.252 -6.598 -3.527 1.00 0.00 H new ATOM 410 N ILE A 27 -2.670 -3.810 -3.842 1.00 0.00 N ATOM 411 CA ILE A 27 -1.601 -3.443 -4.766 1.00 0.00 C ATOM 412 C ILE A 27 -1.899 -3.887 -6.202 1.00 0.00 C ATOM 413 O ILE A 27 -2.541 -4.913 -6.433 1.00 0.00 O ATOM 414 CB ILE A 27 -0.243 -4.019 -4.265 1.00 0.00 C ATOM 415 CG1 ILE A 27 0.594 -2.904 -3.632 1.00 0.00 C ATOM 416 CG2 ILE A 27 0.553 -4.710 -5.364 1.00 0.00 C ATOM 417 CD1 ILE A 27 1.602 -3.400 -2.619 1.00 0.00 C ATOM 0 H ILE A 27 -2.531 -4.703 -3.369 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.535 -2.355 -4.787 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.477 -4.780 -3.521 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.119 -2.364 -4.420 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.073 -2.191 -3.148 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.488 -5.090 -4.952 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.028 -5.539 -5.768 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.770 -3.997 -6.159 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.157 -2.554 -2.214 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.082 -3.914 -1.810 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.294 -4.090 -3.102 1.00 0.00 H new ATOM 518 N SER A 34 12.092 -2.216 -5.451 1.00 0.00 N ATOM 519 CA SER A 34 12.362 -0.871 -4.926 1.00 0.00 C ATOM 520 C SER A 34 11.549 -0.435 -3.690 1.00 0.00 C ATOM 521 O SER A 34 11.071 -1.254 -2.906 1.00 0.00 O ATOM 522 CB SER A 34 12.121 0.131 -6.061 1.00 0.00 C ATOM 523 OG SER A 34 13.197 1.050 -6.181 1.00 0.00 O ATOM 0 HA SER A 34 13.393 -0.895 -4.574 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.993 -0.406 -7.001 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.195 0.675 -5.877 1.00 0.00 H new ATOM 0 HG SER A 34 13.014 1.674 -6.914 1.00 0.00 H new ATOM 529 N ASN A 35 11.556 0.888 -3.469 1.00 0.00 N ATOM 530 CA ASN A 35 10.947 1.536 -2.306 1.00 0.00 C ATOM 531 C ASN A 35 9.490 1.979 -2.516 1.00 0.00 C ATOM 532 O ASN A 35 8.753 2.120 -1.539 1.00 0.00 O ATOM 533 CB ASN A 35 11.779 2.765 -1.924 1.00 0.00 C ATOM 534 CG ASN A 35 12.748 2.478 -0.792 1.00 0.00 C ATOM 535 OD1 ASN A 35 12.354 2.389 0.370 1.00 0.00 O ATOM 536 ND2 ASN A 35 14.024 2.335 -1.129 1.00 0.00 N ATOM 0 H ASN A 35 11.996 1.548 -4.110 1.00 0.00 H new ATOM 0 HA ASN A 35 10.934 0.785 -1.516 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.335 3.109 -2.796 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.112 3.575 -1.631 1.00 0.00 H new ATOM 0 HD21 ASN A 35 14.723 2.143 -0.411 1.00 0.00 H new ATOM 0 HD22 ASN A 35 14.306 2.417 -2.106 1.00 0.00 H new ATOM 543 N TRP A 36 9.065 2.232 -3.757 1.00 0.00 N ATOM 544 CA TRP A 36 7.686 2.689 -3.992 1.00 0.00 C ATOM 545 C TRP A 36 6.833 1.616 -4.676 1.00 0.00 C ATOM 546 O TRP A 36 7.290 0.965 -5.614 1.00 0.00 O ATOM 547 CB TRP A 36 7.699 3.954 -4.858 1.00 0.00 C ATOM 548 CG TRP A 36 7.056 5.147 -4.214 1.00 0.00 C ATOM 549 CD1 TRP A 36 5.755 5.266 -3.812 1.00 0.00 C ATOM 550 CD2 TRP A 36 7.685 6.399 -3.910 1.00 0.00 C ATOM 551 NE1 TRP A 36 5.539 6.513 -3.276 1.00 0.00 N ATOM 552 CE2 TRP A 36 6.708 7.226 -3.324 1.00 0.00 C ATOM 553 CE3 TRP A 36 8.980 6.899 -4.076 1.00 0.00 C ATOM 554 CZ2 TRP A 36 6.987 8.526 -2.905 1.00 0.00 C ATOM 555 CZ3 TRP A 36 9.255 8.188 -3.659 1.00 0.00 C ATOM 556 CH2 TRP A 36 8.263 8.988 -3.080 1.00 0.00 C ATOM 0 H TRP A 36 9.636 2.133 -4.597 1.00 0.00 H new ATOM 0 HA TRP A 36 7.242 2.901 -3.019 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.731 4.201 -5.105 1.00 0.00 H new ATOM 0 HB3 TRP A 36 7.188 3.743 -5.797 1.00 0.00 H new ATOM 0 HD1 TRP A 36 5.006 4.493 -3.902 1.00 0.00 H new ATOM 0 HE1 TRP A 36 4.652 6.853 -2.903 1.00 0.00 H new ATOM 0 HE3 TRP A 36 9.752 6.289 -4.522 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 6.224 9.146 -2.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 10.252 8.584 -3.782 1.00 0.00 H new ATOM 0 HH2 TRP A 36 8.510 9.991 -2.765 1.00 0.00 H new ATOM 567 N TYR A 37 5.599 1.425 -4.204 1.00 0.00 N ATOM 568 CA TYR A 37 4.691 0.431 -4.780 1.00 0.00 C ATOM 569 C TYR A 37 3.361 1.077 -5.175 1.00 0.00 C ATOM 570 O TYR A 37 3.002 2.137 -4.662 1.00 0.00 O ATOM 571 CB TYR A 37 4.435 -0.707 -3.788 1.00 0.00 C ATOM 572 CG TYR A 37 5.492 -1.793 -3.793 1.00 0.00 C ATOM 573 CD1 TYR A 37 6.188 -2.124 -4.951 1.00 0.00 C ATOM 574 CD2 TYR A 37 5.788 -2.494 -2.633 1.00 0.00 C ATOM 575 CE1 TYR A 37 7.147 -3.120 -4.947 1.00 0.00 C ATOM 576 CE2 TYR A 37 6.745 -3.490 -2.622 1.00 0.00 C ATOM 577 CZ TYR A 37 7.422 -3.800 -3.781 1.00 0.00 C ATOM 578 OH TYR A 37 8.377 -4.790 -3.770 1.00 0.00 O ATOM 0 H TYR A 37 5.205 1.948 -3.422 1.00 0.00 H new ATOM 0 HA TYR A 37 5.165 0.023 -5.673 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.366 -0.289 -2.784 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.468 -1.157 -4.012 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.976 -1.594 -5.868 1.00 0.00 H new ATOM 0 HD2 TYR A 37 5.260 -2.256 -1.721 1.00 0.00 H new ATOM 0 HE1 TYR A 37 7.679 -3.364 -5.855 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.962 -4.024 -1.708 1.00 0.00 H new ATOM 0 HH TYR A 37 8.447 -5.167 -2.868 1.00 0.00 H new ATOM 588 N ARG A 38 2.632 0.436 -6.091 1.00 0.00 N ATOM 589 CA ARG A 38 1.345 0.965 -6.541 1.00 0.00 C ATOM 590 C ARG A 38 0.183 0.191 -5.926 1.00 0.00 C ATOM 591 O ARG A 38 0.064 -1.022 -6.099 1.00 0.00 O ATOM 592 CB ARG A 38 1.254 0.927 -8.071 1.00 0.00 C ATOM 593 CG ARG A 38 0.645 2.170 -8.691 1.00 0.00 C ATOM 594 CD ARG A 38 1.667 3.282 -8.826 1.00 0.00 C ATOM 595 NE ARG A 38 2.320 3.283 -10.134 1.00 0.00 N ATOM 596 CZ ARG A 38 3.449 2.629 -10.407 1.00 0.00 C ATOM 597 NH1 ARG A 38 4.052 1.903 -9.473 1.00 0.00 N ATOM 598 NH2 ARG A 38 3.979 2.704 -11.621 1.00 0.00 N ATOM 0 H ARG A 38 2.908 -0.442 -6.531 1.00 0.00 H new ATOM 0 HA ARG A 38 1.277 2.001 -6.208 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.254 0.784 -8.479 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.662 0.061 -8.367 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.239 1.926 -9.673 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.188 2.513 -8.078 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.178 4.243 -8.667 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.421 3.175 -8.046 1.00 0.00 H new ATOM 0 HE ARG A 38 1.884 3.818 -10.885 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.652 1.842 -8.537 1.00 0.00 H new ATOM 0 HH12 ARG A 38 4.916 1.406 -9.692 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.523 3.261 -12.343 1.00 0.00 H new ATOM 0 HH22 ARG A 38 4.843 2.204 -11.832 1.00 0.00 H new ATOM 612 N ALA A 39 -0.707 0.924 -5.254 1.00 0.00 N ATOM 613 CA ALA A 39 -1.878 0.317 -4.629 1.00 0.00 C ATOM 614 C ALA A 39 -3.154 1.119 -4.872 1.00 0.00 C ATOM 615 O ALA A 39 -3.126 2.212 -5.439 1.00 0.00 O ATOM 616 CB ALA A 39 -1.641 0.159 -3.134 1.00 0.00 C ATOM 0 H ALA A 39 -0.638 1.934 -5.130 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.021 -0.660 -5.090 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.518 -0.295 -2.672 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.773 -0.479 -2.969 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.462 1.138 -2.689 1.00 0.00 H new ATOM 622 N GLU A 40 -4.275 0.553 -4.423 1.00 0.00 N ATOM 623 CA GLU A 40 -5.585 1.185 -4.563 1.00 0.00 C ATOM 624 C GLU A 40 -6.309 1.213 -3.218 1.00 0.00 C ATOM 625 O GLU A 40 -6.340 0.211 -2.501 1.00 0.00 O ATOM 626 CB GLU A 40 -6.461 0.415 -5.553 1.00 0.00 C ATOM 627 CG GLU A 40 -6.480 -1.079 -5.314 1.00 0.00 C ATOM 628 CD GLU A 40 -7.847 -1.692 -5.552 1.00 0.00 C ATOM 629 OE1 GLU A 40 -8.667 -1.701 -4.609 1.00 0.00 O ATOM 630 OE2 GLU A 40 -8.099 -2.162 -6.682 1.00 0.00 O ATOM 0 H GLU A 40 -4.300 -0.353 -3.954 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.419 2.199 -4.927 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.481 0.796 -5.495 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.106 0.608 -6.565 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.753 -1.557 -5.970 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.168 -1.283 -4.290 1.00 0.00 H new ATOM 637 N LEU A 41 -6.909 2.354 -2.884 1.00 0.00 N ATOM 638 CA LEU A 41 -7.653 2.515 -1.640 1.00 0.00 C ATOM 639 C LEU A 41 -8.997 3.193 -1.939 1.00 0.00 C ATOM 640 O LEU A 41 -9.055 4.208 -2.633 1.00 0.00 O ATOM 641 CB LEU A 41 -6.806 3.319 -0.629 1.00 0.00 C ATOM 642 CG LEU A 41 -7.540 4.349 0.246 1.00 0.00 C ATOM 643 CD1 LEU A 41 -7.298 4.069 1.722 1.00 0.00 C ATOM 644 CD2 LEU A 41 -7.081 5.757 -0.105 1.00 0.00 C ATOM 0 H LEU A 41 -6.892 3.190 -3.468 1.00 0.00 H new ATOM 0 HA LEU A 41 -7.861 1.544 -1.192 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.307 2.610 0.032 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.026 3.842 -1.183 1.00 0.00 H new ATOM 0 HG LEU A 41 -8.609 4.268 0.052 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.826 4.809 2.324 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -7.665 3.072 1.968 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.230 4.125 1.933 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.607 6.478 0.521 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.008 5.843 0.066 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -7.299 5.960 -1.154 1.00 0.00 H new ATOM 656 N ASP A 42 -10.075 2.522 -1.537 1.00 0.00 N ATOM 657 CA ASP A 42 -11.438 2.984 -1.818 1.00 0.00 C ATOM 658 C ASP A 42 -11.665 3.225 -3.316 1.00 0.00 C ATOM 659 O ASP A 42 -12.283 4.215 -3.708 1.00 0.00 O ATOM 660 CB ASP A 42 -11.744 4.256 -1.023 1.00 0.00 C ATOM 661 CG ASP A 42 -12.874 4.055 -0.030 1.00 0.00 C ATOM 662 OD1 ASP A 42 -12.754 3.162 0.835 1.00 0.00 O ATOM 663 OD2 ASP A 42 -13.881 4.789 -0.121 1.00 0.00 O ATOM 0 H ASP A 42 -10.032 1.649 -1.011 1.00 0.00 H new ATOM 0 HA ASP A 42 -12.121 2.194 -1.506 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -10.847 4.574 -0.491 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -12.007 5.058 -1.712 1.00 0.00 H new ATOM 668 N GLY A 43 -11.174 2.308 -4.146 1.00 0.00 N ATOM 669 CA GLY A 43 -11.343 2.434 -5.589 1.00 0.00 C ATOM 670 C GLY A 43 -10.462 3.514 -6.189 1.00 0.00 C ATOM 671 O GLY A 43 -10.746 4.025 -7.273 1.00 0.00 O ATOM 0 H GLY A 43 -10.661 1.478 -3.847 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -11.114 1.479 -6.062 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -12.387 2.657 -5.810 1.00 0.00 H new ATOM 675 N LYS A 44 -9.422 3.891 -5.462 1.00 0.00 N ATOM 676 CA LYS A 44 -8.503 4.929 -5.913 1.00 0.00 C ATOM 677 C LYS A 44 -7.096 4.350 -6.007 1.00 0.00 C ATOM 678 O LYS A 44 -6.673 3.631 -5.108 1.00 0.00 O ATOM 679 CB LYS A 44 -8.510 6.093 -4.917 1.00 0.00 C ATOM 680 CG LYS A 44 -7.997 7.400 -5.505 1.00 0.00 C ATOM 681 CD LYS A 44 -7.996 8.519 -4.472 1.00 0.00 C ATOM 682 CE LYS A 44 -6.698 8.553 -3.684 1.00 0.00 C ATOM 683 NZ LYS A 44 -6.926 8.376 -2.224 1.00 0.00 N ATOM 0 H LYS A 44 -9.191 3.492 -4.552 1.00 0.00 H new ATOM 0 HA LYS A 44 -8.817 5.291 -6.892 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -9.526 6.242 -4.552 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -7.898 5.827 -4.055 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -6.986 7.256 -5.886 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -8.620 7.687 -6.352 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -8.144 9.476 -4.972 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -8.834 8.384 -3.788 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.034 7.767 -4.045 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.192 9.503 -3.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.130 7.851 -1.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.000 9.308 -1.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -7.807 7.845 -2.072 1.00 0.00 H new ATOM 697 N GLU A 45 -6.341 4.714 -7.040 1.00 0.00 N ATOM 698 CA GLU A 45 -4.968 4.230 -7.182 1.00 0.00 C ATOM 699 C GLU A 45 -3.983 5.343 -6.870 1.00 0.00 C ATOM 700 O GLU A 45 -4.376 6.495 -6.685 1.00 0.00 O ATOM 701 CB GLU A 45 -4.725 3.679 -8.590 1.00 0.00 C ATOM 702 CG GLU A 45 -5.158 4.629 -9.697 1.00 0.00 C ATOM 703 CD GLU A 45 -4.185 4.658 -10.860 1.00 0.00 C ATOM 704 OE1 GLU A 45 -4.290 3.782 -11.745 1.00 0.00 O ATOM 705 OE2 GLU A 45 -3.317 5.555 -10.885 1.00 0.00 O ATOM 0 H GLU A 45 -6.652 5.337 -7.786 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.816 3.418 -6.471 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.664 3.457 -8.707 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.262 2.737 -8.700 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.142 4.332 -10.060 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.259 5.634 -9.288 1.00 0.00 H new ATOM 712 N GLY A 46 -2.725 4.961 -6.638 1.00 0.00 N ATOM 713 CA GLY A 46 -1.710 5.909 -6.235 1.00 0.00 C ATOM 714 C GLY A 46 -0.393 5.243 -5.853 1.00 0.00 C ATOM 715 O GLY A 46 -0.242 4.029 -5.988 1.00 0.00 O ATOM 0 H GLY A 46 -2.395 4.000 -6.725 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -1.533 6.612 -7.049 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.077 6.488 -5.388 1.00 0.00 H new ATOM 719 N LEU A 47 0.576 6.052 -5.440 1.00 0.00 N ATOM 720 CA LEU A 47 1.901 5.545 -5.064 1.00 0.00 C ATOM 721 C LEU A 47 2.066 5.589 -3.544 1.00 0.00 C ATOM 722 O LEU A 47 1.598 6.519 -2.895 1.00 0.00 O ATOM 723 CB LEU A 47 3.014 6.389 -5.700 1.00 0.00 C ATOM 724 CG LEU A 47 2.633 7.146 -6.976 1.00 0.00 C ATOM 725 CD1 LEU A 47 3.830 7.915 -7.514 1.00 0.00 C ATOM 726 CD2 LEU A 47 2.107 6.189 -8.029 1.00 0.00 C ATOM 0 H LEU A 47 0.474 7.063 -5.355 1.00 0.00 H new ATOM 0 HA LEU A 47 1.978 4.519 -5.423 1.00 0.00 H new ATOM 0 HB2 LEU A 47 3.362 7.112 -4.962 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.856 5.734 -5.927 1.00 0.00 H new ATOM 0 HG LEU A 47 1.843 7.856 -6.730 1.00 0.00 H new ATOM 0 HD11 LEU A 47 3.543 8.447 -8.421 1.00 0.00 H new ATOM 0 HD12 LEU A 47 4.169 8.631 -6.765 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.637 7.219 -7.742 1.00 0.00 H new ATOM 0 HD21 LEU A 47 1.842 6.746 -8.927 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.876 5.455 -8.271 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.224 5.676 -7.646 1.00 0.00 H new ATOM 738 N ILE A 48 2.741 4.583 -2.977 1.00 0.00 N ATOM 739 CA ILE A 48 2.984 4.499 -1.533 1.00 0.00 C ATOM 740 C ILE A 48 4.344 3.848 -1.254 1.00 0.00 C ATOM 741 O ILE A 48 4.890 3.169 -2.123 1.00 0.00 O ATOM 742 CB ILE A 48 1.863 3.698 -0.826 1.00 0.00 C ATOM 743 CG1 ILE A 48 1.941 2.202 -1.159 1.00 0.00 C ATOM 744 CG2 ILE A 48 0.502 4.247 -1.222 1.00 0.00 C ATOM 745 CD1 ILE A 48 1.079 1.338 -0.261 1.00 0.00 C ATOM 0 H ILE A 48 3.134 3.805 -3.506 1.00 0.00 H new ATOM 0 HA ILE A 48 2.987 5.514 -1.136 1.00 0.00 H new ATOM 0 HB ILE A 48 2.002 3.809 0.249 1.00 0.00 H new ATOM 0 HG12 ILE A 48 1.637 2.052 -2.195 1.00 0.00 H new ATOM 0 HG13 ILE A 48 2.977 1.874 -1.080 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -0.280 3.678 -0.720 1.00 0.00 H new ATOM 0 HG22 ILE A 48 0.433 5.295 -0.929 1.00 0.00 H new ATOM 0 HG23 ILE A 48 0.376 4.163 -2.301 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.183 0.293 -0.553 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.397 1.459 0.775 1.00 0.00 H new ATOM 0 HD13 ILE A 48 0.036 1.640 -0.358 1.00 0.00 H new ATOM 757 N PRO A 49 4.922 4.034 -0.047 1.00 0.00 N ATOM 758 CA PRO A 49 6.219 3.441 0.284 1.00 0.00 C ATOM 759 C PRO A 49 6.094 1.962 0.657 1.00 0.00 C ATOM 760 O PRO A 49 5.345 1.594 1.557 1.00 0.00 O ATOM 761 CB PRO A 49 6.702 4.287 1.458 1.00 0.00 C ATOM 762 CG PRO A 49 5.450 4.743 2.134 1.00 0.00 C ATOM 763 CD PRO A 49 4.375 4.822 1.073 1.00 0.00 C ATOM 0 HA PRO A 49 6.914 3.448 -0.556 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.329 3.706 2.134 1.00 0.00 H new ATOM 0 HB3 PRO A 49 7.300 5.133 1.118 1.00 0.00 H new ATOM 0 HG2 PRO A 49 5.163 4.047 2.922 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.599 5.715 2.605 1.00 0.00 H new ATOM 0 HD2 PRO A 49 3.431 4.408 1.429 1.00 0.00 H new ATOM 0 HD3 PRO A 49 4.180 5.853 0.778 1.00 0.00 H new ATOM 771 N SER A 50 6.819 1.121 -0.067 1.00 0.00 N ATOM 772 CA SER A 50 6.785 -0.328 0.138 1.00 0.00 C ATOM 773 C SER A 50 7.105 -0.784 1.569 1.00 0.00 C ATOM 774 O SER A 50 6.551 -1.767 2.063 1.00 0.00 O ATOM 775 CB SER A 50 7.750 -1.027 -0.817 1.00 0.00 C ATOM 776 OG SER A 50 9.068 -1.045 -0.301 1.00 0.00 O ATOM 0 H SER A 50 7.448 1.419 -0.813 1.00 0.00 H new ATOM 0 HA SER A 50 5.751 -0.610 -0.061 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.413 -2.049 -0.993 1.00 0.00 H new ATOM 0 HB3 SER A 50 7.742 -0.518 -1.781 1.00 0.00 H new ATOM 0 HG SER A 50 9.708 -1.092 -1.041 1.00 0.00 H new ATOM 782 N ASN A 51 7.932 0.002 2.250 1.00 0.00 N ATOM 783 CA ASN A 51 8.292 -0.263 3.648 1.00 0.00 C ATOM 784 C ASN A 51 7.129 0.075 4.590 1.00 0.00 C ATOM 785 O ASN A 51 7.181 -0.204 5.789 1.00 0.00 O ATOM 786 CB ASN A 51 9.525 0.569 4.012 1.00 0.00 C ATOM 787 CG ASN A 51 10.697 -0.282 4.460 1.00 0.00 C ATOM 788 OD1 ASN A 51 10.621 -1.510 4.477 1.00 0.00 O ATOM 789 ND2 ASN A 51 11.793 0.373 4.830 1.00 0.00 N ATOM 0 H ASN A 51 8.371 0.835 1.857 1.00 0.00 H new ATOM 0 HA ASN A 51 8.515 -1.324 3.761 1.00 0.00 H new ATOM 0 HB2 ASN A 51 9.823 1.165 3.149 1.00 0.00 H new ATOM 0 HB3 ASN A 51 9.264 1.268 4.807 1.00 0.00 H new ATOM 0 HD21 ASN A 51 12.615 -0.144 5.144 1.00 0.00 H new ATOM 0 HD22 ASN A 51 11.812 1.392 4.800 1.00 0.00 H new ATOM 796 N TYR A 52 6.079 0.665 4.027 1.00 0.00 N ATOM 797 CA TYR A 52 4.902 1.058 4.801 1.00 0.00 C ATOM 798 C TYR A 52 3.797 -0.009 4.767 1.00 0.00 C ATOM 799 O TYR A 52 2.766 0.138 5.436 1.00 0.00 O ATOM 800 CB TYR A 52 4.405 2.402 4.248 1.00 0.00 C ATOM 801 CG TYR A 52 2.927 2.682 4.398 1.00 0.00 C ATOM 802 CD1 TYR A 52 2.416 3.186 5.581 1.00 0.00 C ATOM 803 CD2 TYR A 52 2.049 2.464 3.341 1.00 0.00 C ATOM 804 CE1 TYR A 52 1.072 3.458 5.712 1.00 0.00 C ATOM 805 CE2 TYR A 52 0.701 2.737 3.468 1.00 0.00 C ATOM 806 CZ TYR A 52 0.222 3.235 4.657 1.00 0.00 C ATOM 807 OH TYR A 52 -1.114 3.506 4.797 1.00 0.00 O ATOM 0 H TYR A 52 6.018 0.883 3.032 1.00 0.00 H new ATOM 0 HA TYR A 52 5.176 1.160 5.851 1.00 0.00 H new ATOM 0 HB2 TYR A 52 4.957 3.201 4.743 1.00 0.00 H new ATOM 0 HB3 TYR A 52 4.657 2.450 3.189 1.00 0.00 H new ATOM 0 HD1 TYR A 52 3.080 3.369 6.413 1.00 0.00 H new ATOM 0 HD2 TYR A 52 2.427 2.075 2.407 1.00 0.00 H new ATOM 0 HE1 TYR A 52 0.687 3.846 6.643 1.00 0.00 H new ATOM 0 HE2 TYR A 52 0.029 2.561 2.641 1.00 0.00 H new ATOM 0 HH TYR A 52 -1.582 3.281 3.966 1.00 0.00 H new ATOM 817 N ILE A 53 4.021 -1.096 4.022 1.00 0.00 N ATOM 818 CA ILE A 53 3.045 -2.183 3.938 1.00 0.00 C ATOM 819 C ILE A 53 3.661 -3.523 4.335 1.00 0.00 C ATOM 820 O ILE A 53 4.868 -3.729 4.197 1.00 0.00 O ATOM 821 CB ILE A 53 2.447 -2.316 2.520 1.00 0.00 C ATOM 822 CG1 ILE A 53 3.463 -1.922 1.447 1.00 0.00 C ATOM 823 CG2 ILE A 53 1.197 -1.470 2.397 1.00 0.00 C ATOM 824 CD1 ILE A 53 3.289 -2.673 0.142 1.00 0.00 C ATOM 0 H ILE A 53 4.866 -1.245 3.471 1.00 0.00 H new ATOM 0 HA ILE A 53 2.249 -1.926 4.637 1.00 0.00 H new ATOM 0 HB ILE A 53 2.185 -3.362 2.363 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.380 -0.852 1.255 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.469 -2.100 1.828 1.00 0.00 H new ATOM 0 HG21 ILE A 53 0.786 -1.573 1.393 1.00 0.00 H new ATOM 0 HG22 ILE A 53 0.459 -1.803 3.127 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.445 -0.425 2.582 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.044 -2.342 -0.572 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.402 -3.742 0.320 1.00 0.00 H new ATOM 0 HD13 ILE A 53 2.296 -2.475 -0.262 1.00 0.00 H new ATOM 836 N GLU A 54 2.820 -4.437 4.820 1.00 0.00 N ATOM 837 CA GLU A 54 3.277 -5.764 5.231 1.00 0.00 C ATOM 838 C GLU A 54 2.110 -6.747 5.282 1.00 0.00 C ATOM 839 O GLU A 54 0.968 -6.377 5.018 1.00 0.00 O ATOM 840 CB GLU A 54 3.963 -5.694 6.596 1.00 0.00 C ATOM 841 CG GLU A 54 5.068 -6.724 6.771 1.00 0.00 C ATOM 842 CD GLU A 54 6.452 -6.110 6.719 1.00 0.00 C ATOM 843 OE1 GLU A 54 6.951 -5.869 5.600 1.00 0.00 O ATOM 844 OE2 GLU A 54 7.037 -5.871 7.797 1.00 0.00 O ATOM 0 H GLU A 54 1.819 -4.282 4.938 1.00 0.00 H new ATOM 0 HA GLU A 54 3.996 -6.118 4.493 1.00 0.00 H new ATOM 0 HB2 GLU A 54 4.381 -4.697 6.733 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.216 -5.837 7.377 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.936 -7.234 7.726 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.981 -7.481 5.991 1.00 0.00 H new