USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 326 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 3 TYR OH : rot 50:sc= -2.44 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0224 USER MOD Single : A 13 THR OG1 : rot -13:sc= -4.54! USER MOD Single : A 18 TYR OH : rot 180:sc= -0.105 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.162 F(o=-2.4!,f=-0.16) USER MOD Single : A 22 HIS : no HE2:sc= 0.109 K(o=0.11,f=-1.3) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.864 USER MOD Single : A 33 TYR OH : rot 180:sc= 0.479 USER MOD Single : A 35 LYS NZ :NH3+ -174:sc= -0.443 (180deg=-0.704) USER MOD Single : A 36 LYS NZ :NH3+ -120:sc= -4.54! (180deg=-6.34!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N TYR A 3 -9.717 -0.065 6.566 1.00 0.00 N ATOM 30 CA TYR A 3 -8.741 -1.197 6.524 1.00 0.00 C ATOM 31 C TYR A 3 -9.534 -2.501 6.434 1.00 0.00 C ATOM 32 O TYR A 3 -9.144 -3.435 5.761 1.00 0.00 O ATOM 33 CB TYR A 3 -7.882 -1.216 7.796 1.00 0.00 C ATOM 34 CG TYR A 3 -6.630 -0.358 7.659 1.00 0.00 C ATOM 35 CD1 TYR A 3 -6.623 0.854 6.929 1.00 0.00 C ATOM 36 CD2 TYR A 3 -5.458 -0.779 8.301 1.00 0.00 C ATOM 37 CE1 TYR A 3 -5.451 1.613 6.853 1.00 0.00 C ATOM 38 CE2 TYR A 3 -4.299 -0.018 8.224 1.00 0.00 C ATOM 39 CZ TYR A 3 -4.290 1.180 7.501 1.00 0.00 C ATOM 40 OH TYR A 3 -3.136 1.933 7.424 1.00 0.00 O ATOM 0 HA TYR A 3 -8.082 -1.080 5.664 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.475 -0.858 8.638 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.594 -2.243 8.022 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.520 1.192 6.432 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.456 -1.703 8.860 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.443 2.536 6.292 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.402 -0.352 8.724 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.338 2.865 7.650 1.00 0.00 H new ATOM 50 N ALA A 4 -10.661 -2.561 7.095 1.00 0.00 N ATOM 51 CA ALA A 4 -11.500 -3.791 7.039 1.00 0.00 C ATOM 52 C ALA A 4 -12.529 -3.626 5.918 1.00 0.00 C ATOM 53 O ALA A 4 -13.647 -4.091 6.004 1.00 0.00 O ATOM 54 CB ALA A 4 -12.222 -3.983 8.374 1.00 0.00 C ATOM 0 H ALA A 4 -11.036 -1.808 7.672 1.00 0.00 H new ATOM 0 HA ALA A 4 -10.873 -4.662 6.847 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -12.835 -4.883 8.330 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -11.488 -4.082 9.174 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -12.858 -3.120 8.571 1.00 0.00 H new ATOM 60 N ASP A 5 -12.145 -2.957 4.867 1.00 0.00 N ATOM 61 CA ASP A 5 -13.073 -2.737 3.721 1.00 0.00 C ATOM 62 C ASP A 5 -12.242 -2.389 2.485 1.00 0.00 C ATOM 63 O ASP A 5 -11.916 -1.245 2.240 1.00 0.00 O ATOM 64 CB ASP A 5 -14.022 -1.581 4.044 1.00 0.00 C ATOM 65 CG ASP A 5 -15.470 -2.064 3.925 1.00 0.00 C ATOM 66 OD1 ASP A 5 -15.978 -2.085 2.816 1.00 0.00 O ATOM 67 OD2 ASP A 5 -16.045 -2.403 4.946 1.00 0.00 O ATOM 0 H ASP A 5 -11.218 -2.548 4.751 1.00 0.00 H new ATOM 0 HA ASP A 5 -13.660 -3.636 3.536 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.832 -1.211 5.051 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -13.847 -0.750 3.361 1.00 0.00 H new ATOM 72 N LEU A 6 -11.878 -3.378 1.720 1.00 0.00 N ATOM 73 CA LEU A 6 -11.045 -3.126 0.513 1.00 0.00 C ATOM 74 C LEU A 6 -10.652 -4.456 -0.125 1.00 0.00 C ATOM 75 O LEU A 6 -9.497 -4.711 -0.396 1.00 0.00 O ATOM 76 CB LEU A 6 -9.781 -2.384 0.959 1.00 0.00 C ATOM 77 CG LEU A 6 -9.179 -3.061 2.169 1.00 0.00 C ATOM 78 CD1 LEU A 6 -8.209 -4.171 1.764 1.00 0.00 C ATOM 79 CD2 LEU A 6 -8.408 -1.990 2.907 1.00 0.00 C ATOM 0 H LEU A 6 -12.123 -4.355 1.880 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.601 -2.535 -0.215 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.056 -2.364 0.146 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.023 -1.348 1.195 1.00 0.00 H new ATOM 0 HG LEU A 6 -9.963 -3.513 2.776 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.795 -4.636 2.658 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.739 -4.921 1.177 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.401 -3.748 1.167 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.947 -2.421 3.796 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.633 -1.586 2.256 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.087 -1.190 3.202 1.00 0.00 H new ATOM 91 N SER A 7 -11.616 -5.297 -0.348 1.00 0.00 N ATOM 92 CA SER A 7 -11.351 -6.635 -0.969 1.00 0.00 C ATOM 93 C SER A 7 -10.284 -6.520 -2.074 1.00 0.00 C ATOM 94 O SER A 7 -9.895 -5.437 -2.462 1.00 0.00 O ATOM 95 CB SER A 7 -12.647 -7.186 -1.577 1.00 0.00 C ATOM 96 OG SER A 7 -13.089 -8.298 -0.812 1.00 0.00 O ATOM 0 H SER A 7 -12.595 -5.118 -0.125 1.00 0.00 H new ATOM 0 HA SER A 7 -10.986 -7.309 -0.194 1.00 0.00 H new ATOM 0 HB2 SER A 7 -13.414 -6.411 -1.591 1.00 0.00 H new ATOM 0 HB3 SER A 7 -12.478 -7.486 -2.611 1.00 0.00 H new ATOM 0 HG SER A 7 -13.918 -8.651 -1.197 1.00 0.00 H new ATOM 102 N ASP A 8 -9.812 -7.645 -2.569 1.00 0.00 N ATOM 103 CA ASP A 8 -8.752 -7.660 -3.638 1.00 0.00 C ATOM 104 C ASP A 8 -8.697 -6.342 -4.423 1.00 0.00 C ATOM 105 O ASP A 8 -7.690 -5.676 -4.427 1.00 0.00 O ATOM 106 CB ASP A 8 -8.983 -8.819 -4.617 1.00 0.00 C ATOM 107 CG ASP A 8 -10.362 -9.448 -4.387 1.00 0.00 C ATOM 108 OD1 ASP A 8 -11.336 -8.872 -4.841 1.00 0.00 O ATOM 109 OD2 ASP A 8 -10.417 -10.493 -3.761 1.00 0.00 O ATOM 0 H ASP A 8 -10.122 -8.570 -2.272 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.799 -7.792 -3.126 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.908 -8.457 -5.642 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.206 -9.573 -4.487 1.00 0.00 H new ATOM 114 N THR A 9 -9.749 -5.967 -5.105 1.00 0.00 N ATOM 115 CA THR A 9 -9.701 -4.701 -5.896 1.00 0.00 C ATOM 116 C THR A 9 -9.015 -3.596 -5.094 1.00 0.00 C ATOM 117 O THR A 9 -7.960 -3.157 -5.471 1.00 0.00 O ATOM 118 CB THR A 9 -11.112 -4.241 -6.295 1.00 0.00 C ATOM 119 OG1 THR A 9 -11.613 -5.104 -7.307 1.00 0.00 O ATOM 120 CG2 THR A 9 -11.057 -2.798 -6.836 1.00 0.00 C ATOM 0 H THR A 9 -10.631 -6.477 -5.148 1.00 0.00 H new ATOM 0 HA THR A 9 -9.129 -4.900 -6.802 1.00 0.00 H new ATOM 0 HB THR A 9 -11.765 -4.273 -5.423 1.00 0.00 H new ATOM 0 HG1 THR A 9 -12.514 -4.817 -7.565 1.00 0.00 H new ATOM 0 HG21 THR A 9 -12.060 -2.477 -7.118 1.00 0.00 H new ATOM 0 HG22 THR A 9 -10.667 -2.135 -6.064 1.00 0.00 H new ATOM 0 HG23 THR A 9 -10.406 -2.761 -7.709 1.00 0.00 H new ATOM 128 N GLU A 10 -9.599 -3.129 -4.013 1.00 0.00 N ATOM 129 CA GLU A 10 -8.955 -2.027 -3.231 1.00 0.00 C ATOM 130 C GLU A 10 -7.527 -2.370 -2.874 1.00 0.00 C ATOM 131 O GLU A 10 -6.643 -1.552 -2.992 1.00 0.00 O ATOM 132 CB GLU A 10 -9.690 -1.786 -1.931 1.00 0.00 C ATOM 133 CG GLU A 10 -11.136 -1.388 -2.171 1.00 0.00 C ATOM 134 CD GLU A 10 -11.349 -0.845 -3.591 1.00 0.00 C ATOM 135 OE1 GLU A 10 -10.681 0.112 -3.945 1.00 0.00 O ATOM 136 OE2 GLU A 10 -12.177 -1.397 -4.297 1.00 0.00 O ATOM 0 H GLU A 10 -10.489 -3.462 -3.642 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.987 -1.140 -3.864 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.657 -2.689 -1.321 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.185 -1.002 -1.367 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.782 -2.251 -2.011 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.430 -0.631 -1.444 1.00 0.00 H new ATOM 143 N LEU A 11 -7.290 -3.558 -2.404 1.00 0.00 N ATOM 144 CA LEU A 11 -5.894 -3.909 -2.025 1.00 0.00 C ATOM 145 C LEU A 11 -4.981 -3.481 -3.151 1.00 0.00 C ATOM 146 O LEU A 11 -4.008 -2.797 -2.951 1.00 0.00 O ATOM 147 CB LEU A 11 -5.738 -5.407 -1.834 1.00 0.00 C ATOM 148 CG LEU A 11 -4.306 -5.678 -1.388 1.00 0.00 C ATOM 149 CD1 LEU A 11 -4.309 -6.788 -0.340 1.00 0.00 C ATOM 150 CD2 LEU A 11 -3.447 -6.096 -2.581 1.00 0.00 C ATOM 0 H LEU A 11 -7.986 -4.291 -2.267 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.647 -3.408 -1.089 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.445 -5.772 -1.089 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.954 -5.934 -2.763 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.886 -4.768 -0.960 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.287 -6.986 -0.017 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.907 -6.478 0.517 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.736 -7.694 -0.771 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.427 -6.286 -2.246 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.858 -7.003 -3.025 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.442 -5.298 -3.323 1.00 0.00 H new ATOM 162 N THR A 12 -5.323 -3.879 -4.338 1.00 0.00 N ATOM 163 CA THR A 12 -4.528 -3.517 -5.529 1.00 0.00 C ATOM 164 C THR A 12 -4.757 -2.037 -5.825 1.00 0.00 C ATOM 165 O THR A 12 -3.902 -1.361 -6.351 1.00 0.00 O ATOM 166 CB THR A 12 -4.992 -4.390 -6.696 1.00 0.00 C ATOM 167 OG1 THR A 12 -5.582 -5.575 -6.179 1.00 0.00 O ATOM 168 CG2 THR A 12 -3.787 -4.760 -7.557 1.00 0.00 C ATOM 0 H THR A 12 -6.142 -4.455 -4.534 1.00 0.00 H new ATOM 0 HA THR A 12 -3.463 -3.682 -5.367 1.00 0.00 H new ATOM 0 HB THR A 12 -5.719 -3.847 -7.300 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.884 -6.140 -6.920 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.113 -5.382 -8.390 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.322 -3.852 -7.942 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.064 -5.310 -6.954 1.00 0.00 H new ATOM 176 N THR A 13 -5.887 -1.517 -5.435 1.00 0.00 N ATOM 177 CA THR A 13 -6.135 -0.070 -5.636 1.00 0.00 C ATOM 178 C THR A 13 -5.414 0.666 -4.498 1.00 0.00 C ATOM 179 O THR A 13 -5.420 1.869 -4.419 1.00 0.00 O ATOM 180 CB THR A 13 -7.634 0.242 -5.576 1.00 0.00 C ATOM 181 OG1 THR A 13 -8.377 -0.946 -5.786 1.00 0.00 O ATOM 182 CG2 THR A 13 -7.989 1.254 -6.664 1.00 0.00 C ATOM 0 H THR A 13 -6.645 -2.033 -4.988 1.00 0.00 H new ATOM 0 HA THR A 13 -5.771 0.243 -6.614 1.00 0.00 H new ATOM 0 HB THR A 13 -7.875 0.655 -4.597 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.785 -1.645 -6.133 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.055 1.476 -6.621 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.421 2.171 -6.507 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.744 0.838 -7.641 1.00 0.00 H new ATOM 190 N LEU A 14 -4.792 -0.082 -3.609 1.00 0.00 N ATOM 191 CA LEU A 14 -4.046 0.508 -2.464 1.00 0.00 C ATOM 192 C LEU A 14 -2.595 -0.005 -2.525 1.00 0.00 C ATOM 193 O LEU A 14 -1.723 0.460 -1.818 1.00 0.00 O ATOM 194 CB LEU A 14 -4.681 0.047 -1.149 1.00 0.00 C ATOM 195 CG LEU A 14 -6.064 0.697 -0.957 1.00 0.00 C ATOM 196 CD1 LEU A 14 -6.761 0.031 0.231 1.00 0.00 C ATOM 197 CD2 LEU A 14 -5.949 2.206 -0.679 1.00 0.00 C ATOM 0 H LEU A 14 -4.776 -1.101 -3.638 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.074 1.596 -2.517 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.780 -1.038 -1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.031 0.309 -0.314 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.635 0.561 -1.876 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.742 0.483 0.377 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.878 -1.035 0.034 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.160 0.169 1.130 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.945 2.629 -0.549 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.366 2.365 0.228 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.454 2.694 -1.519 1.00 0.00 H new ATOM 209 N LEU A 15 -2.347 -0.969 -3.380 1.00 0.00 N ATOM 210 CA LEU A 15 -0.991 -1.558 -3.544 1.00 0.00 C ATOM 211 C LEU A 15 -0.514 -1.225 -4.963 1.00 0.00 C ATOM 212 O LEU A 15 0.620 -1.449 -5.336 1.00 0.00 O ATOM 213 CB LEU A 15 -1.121 -3.073 -3.275 1.00 0.00 C ATOM 214 CG LEU A 15 -0.653 -3.331 -1.869 1.00 0.00 C ATOM 215 CD1 LEU A 15 0.863 -3.227 -1.886 1.00 0.00 C ATOM 216 CD2 LEU A 15 -1.212 -2.289 -0.881 1.00 0.00 C ATOM 0 H LEU A 15 -3.056 -1.381 -3.987 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.250 -1.160 -2.851 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.155 -3.396 -3.399 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.522 -3.640 -3.987 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.999 -4.312 -1.543 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.251 -3.407 -0.884 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.271 -3.969 -2.572 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.156 -2.230 -2.214 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.851 -2.510 0.124 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.880 -1.294 -1.175 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.301 -2.326 -0.891 1.00 0.00 H new ATOM 228 N ARG A 16 -1.404 -0.652 -5.732 1.00 0.00 N ATOM 229 CA ARG A 16 -1.094 -0.228 -7.128 1.00 0.00 C ATOM 230 C ARG A 16 -1.346 1.289 -7.258 1.00 0.00 C ATOM 231 O ARG A 16 -0.815 1.940 -8.136 1.00 0.00 O ATOM 232 CB ARG A 16 -2.060 -0.948 -8.077 1.00 0.00 C ATOM 233 CG ARG A 16 -1.563 -0.905 -9.533 1.00 0.00 C ATOM 234 CD ARG A 16 -1.982 0.420 -10.178 1.00 0.00 C ATOM 235 NE ARG A 16 -3.072 0.170 -11.161 1.00 0.00 N ATOM 236 CZ ARG A 16 -3.960 1.095 -11.402 1.00 0.00 C ATOM 237 NH1 ARG A 16 -3.665 2.094 -12.188 1.00 0.00 N ATOM 238 NH2 ARG A 16 -5.144 1.022 -10.856 1.00 0.00 N ATOM 0 H ARG A 16 -2.361 -0.455 -5.439 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.058 -0.465 -7.369 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.175 -1.985 -7.762 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.045 -0.485 -8.014 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.478 -1.008 -9.561 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.978 -1.742 -10.095 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.321 1.118 -9.413 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.128 0.881 -10.675 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.125 -0.725 -11.647 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.740 2.152 -12.614 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.359 2.817 -12.376 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.375 0.242 -10.241 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.838 1.745 -11.045 1.00 0.00 H new ATOM 252 N ARG A 17 -2.175 1.854 -6.400 1.00 0.00 N ATOM 253 CA ARG A 17 -2.479 3.309 -6.488 1.00 0.00 C ATOM 254 C ARG A 17 -1.352 4.096 -5.818 1.00 0.00 C ATOM 255 O ARG A 17 -1.054 5.213 -6.195 1.00 0.00 O ATOM 256 CB ARG A 17 -3.841 3.587 -5.812 1.00 0.00 C ATOM 257 CG ARG A 17 -3.672 3.749 -4.287 1.00 0.00 C ATOM 258 CD ARG A 17 -3.167 5.153 -3.928 1.00 0.00 C ATOM 259 NE ARG A 17 -4.311 5.983 -3.427 1.00 0.00 N ATOM 260 CZ ARG A 17 -4.619 5.966 -2.160 1.00 0.00 C ATOM 261 NH1 ARG A 17 -4.422 4.886 -1.454 1.00 0.00 N ATOM 262 NH2 ARG A 17 -5.125 7.030 -1.596 1.00 0.00 N ATOM 0 H ARG A 17 -2.650 1.360 -5.644 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.546 3.624 -7.529 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.283 4.491 -6.232 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.530 2.769 -6.021 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.626 3.566 -3.792 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.971 3.002 -3.915 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.390 5.088 -3.166 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.718 5.624 -4.802 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.847 6.559 -4.076 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.027 4.055 -1.893 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.663 4.873 -0.463 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.279 7.875 -2.147 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.366 7.016 -0.605 1.00 0.00 H new ATOM 276 N TYR A 18 -0.697 3.511 -4.852 1.00 0.00 N ATOM 277 CA TYR A 18 0.436 4.217 -4.192 1.00 0.00 C ATOM 278 C TYR A 18 1.723 3.784 -4.888 1.00 0.00 C ATOM 279 O TYR A 18 2.698 4.507 -4.923 1.00 0.00 O ATOM 280 CB TYR A 18 0.522 3.827 -2.714 1.00 0.00 C ATOM 281 CG TYR A 18 -0.221 4.823 -1.859 1.00 0.00 C ATOM 282 CD1 TYR A 18 0.140 6.177 -1.853 1.00 0.00 C ATOM 283 CD2 TYR A 18 -1.273 4.379 -1.061 1.00 0.00 C ATOM 284 CE1 TYR A 18 -0.560 7.081 -1.041 1.00 0.00 C ATOM 285 CE2 TYR A 18 -1.974 5.276 -0.251 1.00 0.00 C ATOM 286 CZ TYR A 18 -1.618 6.630 -0.239 1.00 0.00 C ATOM 287 OH TYR A 18 -2.308 7.519 0.560 1.00 0.00 O ATOM 0 H TYR A 18 -0.897 2.578 -4.493 1.00 0.00 H new ATOM 0 HA TYR A 18 0.288 5.295 -4.262 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.103 2.831 -2.570 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.566 3.781 -2.404 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.955 6.523 -2.472 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.548 3.335 -1.069 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.284 8.125 -1.033 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.789 4.926 0.365 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.010 7.042 1.049 1.00 0.00 H new ATOM 297 N ASN A 19 1.720 2.591 -5.432 1.00 0.00 N ATOM 298 CA ASN A 19 2.923 2.062 -6.130 1.00 0.00 C ATOM 299 C ASN A 19 3.846 1.416 -5.103 1.00 0.00 C ATOM 300 O ASN A 19 5.050 1.570 -5.140 1.00 0.00 O ATOM 301 CB ASN A 19 3.648 3.187 -6.866 1.00 0.00 C ATOM 302 CG ASN A 19 4.603 2.600 -7.913 1.00 0.00 C ATOM 303 OD1 ASN A 19 4.857 1.318 -7.916 1.00 0.00 O flip ATOM 304 ND2 ASN A 19 5.125 3.320 -8.740 1.00 0.00 N flip ATOM 0 H ASN A 19 0.922 1.956 -5.419 1.00 0.00 H new ATOM 0 HA ASN A 19 2.620 1.317 -6.866 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.923 3.842 -7.350 1.00 0.00 H new ATOM 0 HB3 ASN A 19 4.205 3.797 -6.155 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.929 4.321 -8.741 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.759 2.924 -9.434 1.00 0.00 H new ATOM 311 N ILE A 20 3.280 0.663 -4.202 1.00 0.00 N ATOM 312 CA ILE A 20 4.102 -0.040 -3.181 1.00 0.00 C ATOM 313 C ILE A 20 4.650 -1.285 -3.881 1.00 0.00 C ATOM 314 O ILE A 20 3.938 -1.907 -4.644 1.00 0.00 O ATOM 315 CB ILE A 20 3.162 -0.430 -1.999 1.00 0.00 C ATOM 316 CG1 ILE A 20 2.595 0.827 -1.304 1.00 0.00 C ATOM 317 CG2 ILE A 20 3.895 -1.284 -0.951 1.00 0.00 C ATOM 318 CD1 ILE A 20 1.187 0.522 -0.787 1.00 0.00 C ATOM 0 H ILE A 20 2.275 0.504 -4.130 1.00 0.00 H new ATOM 0 HA ILE A 20 4.918 0.565 -2.786 1.00 0.00 H new ATOM 0 HB ILE A 20 2.346 -1.013 -2.427 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.242 1.125 -0.479 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.566 1.662 -2.003 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.209 -1.536 -0.143 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.259 -2.200 -1.418 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.738 -0.722 -0.549 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.781 1.406 -0.295 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.545 0.244 -1.623 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.232 -0.302 -0.075 1.00 0.00 H new ATOM 330 N PRO A 21 5.893 -1.616 -3.637 1.00 0.00 N ATOM 331 CA PRO A 21 6.509 -2.781 -4.289 1.00 0.00 C ATOM 332 C PRO A 21 5.757 -4.047 -3.900 1.00 0.00 C ATOM 333 O PRO A 21 6.073 -4.718 -2.937 1.00 0.00 O ATOM 334 CB PRO A 21 7.967 -2.753 -3.802 1.00 0.00 C ATOM 335 CG PRO A 21 7.974 -1.885 -2.527 1.00 0.00 C ATOM 336 CD PRO A 21 6.779 -0.908 -2.686 1.00 0.00 C ATOM 0 HA PRO A 21 6.471 -2.759 -5.378 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.327 -3.760 -3.590 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.624 -2.333 -4.563 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.863 -2.499 -1.633 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.914 -1.343 -2.426 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.282 -0.721 -1.734 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.098 0.059 -3.075 1.00 0.00 H new ATOM 344 N HIS A 22 4.733 -4.351 -4.652 1.00 0.00 N ATOM 345 CA HIS A 22 3.902 -5.544 -4.363 1.00 0.00 C ATOM 346 C HIS A 22 3.969 -6.527 -5.525 1.00 0.00 C ATOM 347 O HIS A 22 4.134 -6.155 -6.671 1.00 0.00 O ATOM 348 CB HIS A 22 2.455 -5.099 -4.169 1.00 0.00 C ATOM 349 CG HIS A 22 1.799 -4.879 -5.496 1.00 0.00 C ATOM 350 ND1 HIS A 22 2.089 -3.795 -6.307 1.00 0.00 N ATOM 351 CD2 HIS A 22 0.873 -5.617 -6.168 1.00 0.00 C ATOM 352 CE1 HIS A 22 1.344 -3.916 -7.420 1.00 0.00 C ATOM 353 NE2 HIS A 22 0.581 -5.014 -7.387 1.00 0.00 N ATOM 0 H HIS A 22 4.437 -3.812 -5.466 1.00 0.00 H new ATOM 0 HA HIS A 22 4.274 -6.033 -3.463 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.907 -5.854 -3.605 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.425 -4.180 -3.584 1.00 0.00 H new ATOM 0 HD1 HIS A 22 2.746 -3.043 -6.099 1.00 0.00 H new ATOM 0 HD2 HIS A 22 0.431 -6.534 -5.808 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.360 -3.213 -8.240 1.00 0.00 H new ATOM 361 N GLY A 23 3.803 -7.773 -5.234 1.00 0.00 N ATOM 362 CA GLY A 23 3.810 -8.801 -6.302 1.00 0.00 C ATOM 363 C GLY A 23 2.401 -9.416 -6.381 1.00 0.00 C ATOM 364 O GLY A 23 1.473 -8.747 -6.787 1.00 0.00 O ATOM 0 H GLY A 23 3.660 -8.133 -4.290 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.085 -8.355 -7.258 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.550 -9.571 -6.085 1.00 0.00 H new ATOM 368 N PRO A 24 2.268 -10.656 -5.977 1.00 0.00 N ATOM 369 CA PRO A 24 0.964 -11.349 -5.984 1.00 0.00 C ATOM 370 C PRO A 24 0.147 -10.961 -4.742 1.00 0.00 C ATOM 371 O PRO A 24 0.664 -10.927 -3.644 1.00 0.00 O ATOM 372 CB PRO A 24 1.345 -12.826 -5.906 1.00 0.00 C ATOM 373 CG PRO A 24 2.758 -12.874 -5.273 1.00 0.00 C ATOM 374 CD PRO A 24 3.388 -11.485 -5.491 1.00 0.00 C ATOM 0 HA PRO A 24 0.358 -11.102 -6.856 1.00 0.00 H new ATOM 0 HB2 PRO A 24 0.628 -13.382 -5.301 1.00 0.00 H new ATOM 0 HB3 PRO A 24 1.346 -13.281 -6.897 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.698 -13.109 -4.210 1.00 0.00 H new ATOM 0 HG3 PRO A 24 3.364 -13.651 -5.738 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.807 -11.087 -4.567 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.200 -11.525 -6.218 1.00 0.00 H new ATOM 382 N VAL A 25 -1.124 -10.692 -4.894 1.00 0.00 N ATOM 383 CA VAL A 25 -1.943 -10.337 -3.697 1.00 0.00 C ATOM 384 C VAL A 25 -2.552 -11.618 -3.113 1.00 0.00 C ATOM 385 O VAL A 25 -3.728 -11.882 -3.265 1.00 0.00 O ATOM 386 CB VAL A 25 -3.065 -9.358 -4.077 1.00 0.00 C ATOM 387 CG1 VAL A 25 -3.828 -8.972 -2.814 1.00 0.00 C ATOM 388 CG2 VAL A 25 -2.465 -8.095 -4.718 1.00 0.00 C ATOM 0 H VAL A 25 -1.625 -10.702 -5.783 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.303 -9.855 -2.958 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.738 -9.832 -4.792 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.628 -8.277 -3.070 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -4.256 -9.866 -2.360 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.147 -8.497 -2.108 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.267 -7.406 -4.984 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.792 -7.612 -4.009 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.910 -8.371 -5.615 1.00 0.00 H new ATOM 398 N VAL A 26 -1.754 -12.426 -2.457 1.00 0.00 N ATOM 399 CA VAL A 26 -2.279 -13.697 -1.878 1.00 0.00 C ATOM 400 C VAL A 26 -2.308 -13.615 -0.346 1.00 0.00 C ATOM 401 O VAL A 26 -1.829 -12.670 0.250 1.00 0.00 O ATOM 402 CB VAL A 26 -1.371 -14.852 -2.305 1.00 0.00 C ATOM 403 CG1 VAL A 26 -1.139 -14.786 -3.815 1.00 0.00 C ATOM 404 CG2 VAL A 26 -0.027 -14.739 -1.577 1.00 0.00 C ATOM 0 H VAL A 26 -0.761 -12.257 -2.299 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.294 -13.862 -2.241 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.844 -15.800 -2.051 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.492 -15.609 -4.120 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.094 -14.864 -4.334 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.665 -13.838 -4.069 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.621 -15.561 -1.880 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.446 -13.791 -1.832 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.191 -14.784 -0.500 1.00 0.00 H new ATOM 414 N GLY A 27 -2.885 -14.603 0.285 1.00 0.00 N ATOM 415 CA GLY A 27 -2.982 -14.612 1.779 1.00 0.00 C ATOM 416 C GLY A 27 -1.599 -14.458 2.444 1.00 0.00 C ATOM 417 O GLY A 27 -1.423 -13.643 3.327 1.00 0.00 O ATOM 0 H GLY A 27 -3.299 -15.414 -0.174 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.635 -13.802 2.106 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.442 -15.544 2.108 1.00 0.00 H new ATOM 421 N SER A 28 -0.628 -15.250 2.063 1.00 0.00 N ATOM 422 CA SER A 28 0.719 -15.157 2.710 1.00 0.00 C ATOM 423 C SER A 28 1.294 -13.737 2.605 1.00 0.00 C ATOM 424 O SER A 28 2.270 -13.413 3.252 1.00 0.00 O ATOM 425 CB SER A 28 1.679 -16.143 2.035 1.00 0.00 C ATOM 426 OG SER A 28 1.231 -17.471 2.264 1.00 0.00 O ATOM 0 H SER A 28 -0.709 -15.957 1.332 1.00 0.00 H new ATOM 0 HA SER A 28 0.606 -15.403 3.766 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.729 -15.944 0.964 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.687 -16.014 2.430 1.00 0.00 H new ATOM 0 HG SER A 28 1.843 -18.102 1.831 1.00 0.00 H new ATOM 432 N THR A 29 0.714 -12.885 1.803 1.00 0.00 N ATOM 433 CA THR A 29 1.256 -11.498 1.680 1.00 0.00 C ATOM 434 C THR A 29 0.092 -10.513 1.605 1.00 0.00 C ATOM 435 O THR A 29 0.216 -9.431 1.071 1.00 0.00 O ATOM 436 CB THR A 29 2.100 -11.395 0.391 1.00 0.00 C ATOM 437 OG1 THR A 29 1.554 -12.270 -0.585 1.00 0.00 O ATOM 438 CG2 THR A 29 3.555 -11.798 0.665 1.00 0.00 C ATOM 0 H THR A 29 -0.106 -13.086 1.231 1.00 0.00 H new ATOM 0 HA THR A 29 1.879 -11.265 2.543 1.00 0.00 H new ATOM 0 HB THR A 29 2.081 -10.365 0.036 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.082 -12.211 -1.409 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.134 -11.719 -0.255 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.980 -11.136 1.419 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.586 -12.826 1.026 1.00 0.00 H new ATOM 446 N ARG A 30 -1.039 -10.881 2.136 1.00 0.00 N ATOM 447 CA ARG A 30 -2.208 -9.985 2.100 1.00 0.00 C ATOM 448 C ARG A 30 -2.034 -8.879 3.142 1.00 0.00 C ATOM 449 O ARG A 30 -2.098 -7.705 2.834 1.00 0.00 O ATOM 450 CB ARG A 30 -3.448 -10.808 2.426 1.00 0.00 C ATOM 451 CG ARG A 30 -4.179 -11.187 1.137 1.00 0.00 C ATOM 452 CD ARG A 30 -5.414 -10.290 0.977 1.00 0.00 C ATOM 453 NE ARG A 30 -5.941 -10.416 -0.413 1.00 0.00 N ATOM 454 CZ ARG A 30 -7.187 -10.124 -0.668 1.00 0.00 C ATOM 455 NH1 ARG A 30 -8.123 -10.473 0.172 1.00 0.00 N ATOM 456 NH2 ARG A 30 -7.497 -9.485 -1.762 1.00 0.00 N ATOM 0 H ARG A 30 -1.197 -11.777 2.597 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.308 -9.530 1.115 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.164 -11.708 2.971 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.112 -10.238 3.076 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.516 -11.070 0.280 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.477 -12.235 1.168 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.181 -10.577 1.696 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.153 -9.253 1.186 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.327 -10.731 -1.164 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.880 -10.974 1.027 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.097 -10.245 -0.026 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.765 -9.213 -2.419 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.471 -9.257 -1.961 1.00 0.00 H new ATOM 470 N ARG A 31 -1.814 -9.246 4.375 1.00 0.00 N ATOM 471 CA ARG A 31 -1.632 -8.219 5.439 1.00 0.00 C ATOM 472 C ARG A 31 -0.540 -7.241 5.004 1.00 0.00 C ATOM 473 O ARG A 31 -0.740 -6.048 4.990 1.00 0.00 O ATOM 474 CB ARG A 31 -1.242 -8.925 6.757 1.00 0.00 C ATOM 475 CG ARG A 31 -0.291 -8.059 7.610 1.00 0.00 C ATOM 476 CD ARG A 31 1.128 -8.629 7.528 1.00 0.00 C ATOM 477 NE ARG A 31 1.134 -10.028 8.080 1.00 0.00 N ATOM 478 CZ ARG A 31 2.253 -10.699 8.124 1.00 0.00 C ATOM 479 NH1 ARG A 31 3.253 -10.254 8.834 1.00 0.00 N ATOM 480 NH2 ARG A 31 2.369 -11.817 7.460 1.00 0.00 N ATOM 0 H ARG A 31 -1.752 -10.214 4.691 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.557 -7.664 5.598 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.142 -9.149 7.330 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.762 -9.877 6.531 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.302 -7.029 7.254 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.628 -8.042 8.646 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.472 -8.632 6.494 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.818 -8.001 8.091 1.00 0.00 H new ATOM 0 HE ARG A 31 0.269 -10.450 8.418 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.161 -9.382 9.355 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.127 -10.778 8.868 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.586 -12.166 6.907 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.243 -12.342 7.494 1.00 0.00 H new ATOM 494 N LEU A 32 0.616 -7.739 4.679 1.00 0.00 N ATOM 495 CA LEU A 32 1.735 -6.844 4.276 1.00 0.00 C ATOM 496 C LEU A 32 1.225 -5.728 3.361 1.00 0.00 C ATOM 497 O LEU A 32 1.757 -4.640 3.353 1.00 0.00 O ATOM 498 CB LEU A 32 2.806 -7.644 3.513 1.00 0.00 C ATOM 499 CG LEU A 32 3.810 -6.681 2.844 1.00 0.00 C ATOM 500 CD1 LEU A 32 4.764 -6.133 3.909 1.00 0.00 C ATOM 501 CD2 LEU A 32 4.619 -7.418 1.782 1.00 0.00 C ATOM 0 H LEU A 32 0.837 -8.735 4.675 1.00 0.00 H new ATOM 0 HA LEU A 32 2.163 -6.413 5.181 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.330 -8.310 4.198 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.333 -8.271 2.757 1.00 0.00 H new ATOM 0 HG LEU A 32 3.262 -5.865 2.373 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.476 -5.452 3.444 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.193 -5.598 4.668 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.302 -6.958 4.375 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.323 -6.728 1.317 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.167 -8.238 2.246 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.946 -7.815 1.022 1.00 0.00 H new ATOM 513 N TYR A 33 0.223 -5.991 2.566 1.00 0.00 N ATOM 514 CA TYR A 33 -0.274 -4.930 1.644 1.00 0.00 C ATOM 515 C TYR A 33 -1.248 -4.015 2.389 1.00 0.00 C ATOM 516 O TYR A 33 -1.184 -2.808 2.266 1.00 0.00 O ATOM 517 CB TYR A 33 -0.953 -5.573 0.425 1.00 0.00 C ATOM 518 CG TYR A 33 0.068 -6.366 -0.356 1.00 0.00 C ATOM 519 CD1 TYR A 33 1.295 -5.789 -0.695 1.00 0.00 C ATOM 520 CD2 TYR A 33 -0.208 -7.681 -0.738 1.00 0.00 C ATOM 521 CE1 TYR A 33 2.244 -6.524 -1.412 1.00 0.00 C ATOM 522 CE2 TYR A 33 0.743 -8.412 -1.459 1.00 0.00 C ATOM 523 CZ TYR A 33 1.965 -7.834 -1.795 1.00 0.00 C ATOM 524 OH TYR A 33 2.901 -8.565 -2.492 1.00 0.00 O ATOM 0 H TYR A 33 -0.268 -6.884 2.515 1.00 0.00 H new ATOM 0 HA TYR A 33 0.566 -4.330 1.293 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.766 -6.224 0.748 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.394 -4.803 -0.208 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.511 -4.772 -0.402 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.154 -8.133 -0.477 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.193 -6.076 -1.669 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.529 -9.428 -1.756 1.00 0.00 H new ATOM 0 HH TYR A 33 2.545 -9.459 -2.679 1.00 0.00 H new ATOM 534 N GLU A 34 -2.130 -4.559 3.183 1.00 0.00 N ATOM 535 CA GLU A 34 -3.063 -3.679 3.944 1.00 0.00 C ATOM 536 C GLU A 34 -2.304 -3.066 5.122 1.00 0.00 C ATOM 537 O GLU A 34 -2.847 -2.313 5.907 1.00 0.00 O ATOM 538 CB GLU A 34 -4.250 -4.490 4.474 1.00 0.00 C ATOM 539 CG GLU A 34 -5.387 -4.468 3.452 1.00 0.00 C ATOM 540 CD GLU A 34 -5.703 -3.022 3.063 1.00 0.00 C ATOM 541 OE1 GLU A 34 -5.773 -2.191 3.954 1.00 0.00 O ATOM 542 OE2 GLU A 34 -5.870 -2.770 1.881 1.00 0.00 O ATOM 0 H GLU A 34 -2.245 -5.561 3.337 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.441 -2.897 3.285 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.943 -5.518 4.668 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.592 -4.075 5.422 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.105 -5.039 2.568 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -6.274 -4.944 3.870 1.00 0.00 H new ATOM 549 N LYS A 35 -1.056 -3.418 5.267 1.00 0.00 N ATOM 550 CA LYS A 35 -0.240 -2.904 6.399 1.00 0.00 C ATOM 551 C LYS A 35 0.865 -1.973 5.876 1.00 0.00 C ATOM 552 O LYS A 35 1.257 -1.028 6.529 1.00 0.00 O ATOM 553 CB LYS A 35 0.352 -4.144 7.057 1.00 0.00 C ATOM 554 CG LYS A 35 1.755 -3.906 7.643 1.00 0.00 C ATOM 555 CD LYS A 35 2.765 -4.703 6.812 1.00 0.00 C ATOM 556 CE LYS A 35 4.181 -4.519 7.364 1.00 0.00 C ATOM 557 NZ LYS A 35 4.263 -3.252 8.147 1.00 0.00 N ATOM 0 H LYS A 35 -0.561 -4.050 4.638 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.830 -2.320 7.105 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.315 -4.480 7.851 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.403 -4.948 6.323 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.000 -2.844 7.622 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.789 -4.221 8.686 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.499 -5.760 6.823 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.728 -4.375 5.773 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.446 -5.365 7.998 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.900 -4.497 6.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 5.249 -3.083 8.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.931 -2.460 7.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.666 -3.329 8.995 1.00 0.00 H new ATOM 571 N LYS A 36 1.334 -2.219 4.691 1.00 0.00 N ATOM 572 CA LYS A 36 2.384 -1.328 4.086 1.00 0.00 C ATOM 573 C LYS A 36 1.707 0.012 3.927 1.00 0.00 C ATOM 574 O LYS A 36 2.229 1.076 4.191 1.00 0.00 O ATOM 575 CB LYS A 36 2.747 -1.856 2.695 1.00 0.00 C ATOM 576 CG LYS A 36 3.873 -2.883 2.787 1.00 0.00 C ATOM 577 CD LYS A 36 5.228 -2.168 2.858 1.00 0.00 C ATOM 578 CE LYS A 36 6.151 -2.679 1.746 1.00 0.00 C ATOM 579 NZ LYS A 36 5.891 -4.125 1.499 1.00 0.00 N ATOM 0 H LYS A 36 1.041 -3.000 4.104 1.00 0.00 H new ATOM 0 HA LYS A 36 3.288 -1.279 4.693 1.00 0.00 H new ATOM 0 HB2 LYS A 36 1.871 -2.310 2.232 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.053 -1.029 2.055 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.735 -3.508 3.669 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.846 -3.544 1.921 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.086 -1.092 2.758 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.688 -2.340 3.831 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.985 -2.109 0.832 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.193 -2.531 2.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.760 -4.669 1.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.141 -4.457 2.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.590 -4.260 0.513 1.00 0.00 H new ATOM 593 N ILE A 37 0.500 -0.117 3.516 1.00 0.00 N ATOM 594 CA ILE A 37 -0.442 0.987 3.296 1.00 0.00 C ATOM 595 C ILE A 37 -0.709 1.759 4.608 1.00 0.00 C ATOM 596 O ILE A 37 -1.561 2.623 4.660 1.00 0.00 O ATOM 597 CB ILE A 37 -1.704 0.259 2.800 1.00 0.00 C ATOM 598 CG1 ILE A 37 -2.419 1.078 1.722 1.00 0.00 C ATOM 599 CG2 ILE A 37 -2.682 -0.034 3.954 1.00 0.00 C ATOM 600 CD1 ILE A 37 -3.260 2.184 2.376 1.00 0.00 C ATOM 0 H ILE A 37 0.094 -1.029 3.305 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.078 1.739 2.595 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.377 -0.690 2.374 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.688 1.518 1.043 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -3.058 0.429 1.124 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.561 -0.549 3.565 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.191 -0.664 4.696 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.987 0.903 4.419 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.765 2.762 1.603 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.002 1.735 3.036 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -2.610 2.841 2.954 1.00 0.00 H new ATOM 612 N PHE A 38 -0.007 1.447 5.671 1.00 0.00 N ATOM 613 CA PHE A 38 -0.241 2.145 6.958 1.00 0.00 C ATOM 614 C PHE A 38 0.932 3.089 7.229 1.00 0.00 C ATOM 615 O PHE A 38 0.778 4.295 7.248 1.00 0.00 O ATOM 616 CB PHE A 38 -0.342 1.070 8.046 1.00 0.00 C ATOM 617 CG PHE A 38 -0.363 1.689 9.418 1.00 0.00 C ATOM 618 CD1 PHE A 38 -1.566 2.163 9.965 1.00 0.00 C ATOM 619 CD2 PHE A 38 0.824 1.775 10.151 1.00 0.00 C ATOM 620 CE1 PHE A 38 -1.574 2.725 11.246 1.00 0.00 C ATOM 621 CE2 PHE A 38 0.816 2.337 11.433 1.00 0.00 C ATOM 622 CZ PHE A 38 -0.383 2.813 11.981 1.00 0.00 C ATOM 0 H PHE A 38 0.721 0.733 5.695 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.156 2.737 6.938 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.246 0.480 7.896 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.503 0.386 7.965 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.483 2.094 9.398 1.00 0.00 H new ATOM 0 HD2 PHE A 38 1.747 1.408 9.728 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.498 3.091 11.669 1.00 0.00 H new ATOM 0 HE2 PHE A 38 1.733 2.404 11.999 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.390 3.248 12.970 1.00 0.00 H new ATOM 632 N GLU A 39 2.108 2.556 7.408 1.00 0.00 N ATOM 633 CA GLU A 39 3.294 3.426 7.641 1.00 0.00 C ATOM 634 C GLU A 39 3.505 4.286 6.393 1.00 0.00 C ATOM 635 O GLU A 39 3.875 5.439 6.473 1.00 0.00 O ATOM 636 CB GLU A 39 4.521 2.537 7.910 1.00 0.00 C ATOM 637 CG GLU A 39 5.036 1.945 6.599 1.00 0.00 C ATOM 638 CD GLU A 39 6.425 1.345 6.825 1.00 0.00 C ATOM 639 OE1 GLU A 39 6.956 1.522 7.910 1.00 0.00 O ATOM 640 OE2 GLU A 39 6.935 0.720 5.910 1.00 0.00 O ATOM 0 H GLU A 39 2.299 1.554 7.403 1.00 0.00 H new ATOM 0 HA GLU A 39 3.144 4.075 8.504 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.307 3.123 8.387 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.256 1.736 8.601 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.350 1.178 6.239 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.082 2.717 5.831 1.00 0.00 H new ATOM 647 N TYR A 40 3.248 3.735 5.238 1.00 0.00 N ATOM 648 CA TYR A 40 3.411 4.519 3.983 1.00 0.00 C ATOM 649 C TYR A 40 2.832 5.926 4.192 1.00 0.00 C ATOM 650 O TYR A 40 3.469 6.919 3.898 1.00 0.00 O ATOM 651 CB TYR A 40 2.668 3.803 2.848 1.00 0.00 C ATOM 652 CG TYR A 40 3.214 4.241 1.508 1.00 0.00 C ATOM 653 CD1 TYR A 40 4.463 3.778 1.076 1.00 0.00 C ATOM 654 CD2 TYR A 40 2.466 5.098 0.690 1.00 0.00 C ATOM 655 CE1 TYR A 40 4.965 4.175 -0.170 1.00 0.00 C ATOM 656 CE2 TYR A 40 2.966 5.493 -0.556 1.00 0.00 C ATOM 657 CZ TYR A 40 4.215 5.031 -0.986 1.00 0.00 C ATOM 658 OH TYR A 40 4.709 5.420 -2.215 1.00 0.00 O ATOM 0 H TYR A 40 2.932 2.774 5.110 1.00 0.00 H new ATOM 0 HA TYR A 40 4.466 4.603 3.723 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.775 2.724 2.957 1.00 0.00 H new ATOM 0 HB3 TYR A 40 1.602 4.025 2.905 1.00 0.00 H new ATOM 0 HD1 TYR A 40 5.039 3.115 1.704 1.00 0.00 H new ATOM 0 HD2 TYR A 40 1.502 5.454 1.022 1.00 0.00 H new ATOM 0 HE1 TYR A 40 5.930 3.821 -0.501 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.388 6.154 -1.185 1.00 0.00 H new ATOM 0 HH TYR A 40 4.064 6.013 -2.654 1.00 0.00 H new ATOM 668 N GLU A 41 1.629 6.016 4.697 1.00 0.00 N ATOM 669 CA GLU A 41 1.004 7.348 4.928 1.00 0.00 C ATOM 670 C GLU A 41 1.214 7.797 6.382 1.00 0.00 C ATOM 671 O GLU A 41 0.896 8.913 6.741 1.00 0.00 O ATOM 672 CB GLU A 41 -0.499 7.227 4.678 1.00 0.00 C ATOM 673 CG GLU A 41 -0.755 6.876 3.215 1.00 0.00 C ATOM 674 CD GLU A 41 -0.540 5.376 2.996 1.00 0.00 C ATOM 675 OE1 GLU A 41 -0.614 4.639 3.966 1.00 0.00 O ATOM 676 OE2 GLU A 41 -0.321 4.988 1.862 1.00 0.00 O ATOM 0 H GLU A 41 1.051 5.218 4.960 1.00 0.00 H new ATOM 0 HA GLU A 41 1.460 8.076 4.257 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.924 6.459 5.325 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.995 8.165 4.928 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.773 7.151 2.938 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.085 7.446 2.572 1.00 0.00 H new