USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 289 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 GLY N :NH3+ -106:sc= 0.00547 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0204 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl -157:sc= -0.0763 (180deg=-0.63) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00309 USER MOD Single : A 23 TYR OH : rot 180:sc= -0.009 USER MOD Single : A 27 HIS : no HD1:sc= -0.318 X(o=-0.32,f=0.074) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.185 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.265 -18.352 2.949 1.00 0.00 N ATOM 2 CA GLY A 1 -4.115 -17.750 2.300 1.00 0.00 C ATOM 3 C GLY A 1 -3.832 -16.349 2.804 1.00 0.00 C ATOM 4 O GLY A 1 -4.755 -15.577 3.064 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.944 -19.074 3.625 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.802 -17.619 3.455 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.875 -18.796 2.233 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.239 -18.376 2.466 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.284 -17.718 1.224 1.00 0.00 H new ATOM 8 N SER A 2 -2.552 -16.019 2.944 1.00 0.00 N ATOM 9 CA SER A 2 -2.150 -14.704 3.427 1.00 0.00 C ATOM 10 C SER A 2 -2.422 -13.633 2.374 1.00 0.00 C ATOM 11 O SER A 2 -2.386 -13.904 1.173 1.00 0.00 O ATOM 12 CB SER A 2 -0.665 -14.705 3.798 1.00 0.00 C ATOM 13 OG SER A 2 -0.204 -13.391 4.058 1.00 0.00 O ATOM 0 H SER A 2 -1.776 -16.645 2.730 1.00 0.00 H new ATOM 0 HA SER A 2 -2.739 -14.474 4.315 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.507 -15.330 4.677 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.084 -15.144 2.986 1.00 0.00 H new ATOM 0 HG SER A 2 0.747 -13.419 4.294 1.00 0.00 H new ATOM 19 N SER A 3 -2.694 -12.415 2.833 1.00 0.00 N ATOM 20 CA SER A 3 -2.975 -11.304 1.933 1.00 0.00 C ATOM 21 C SER A 3 -1.976 -11.271 0.781 1.00 0.00 C ATOM 22 O SER A 3 -2.355 -11.131 -0.381 1.00 0.00 O ATOM 23 CB SER A 3 -2.935 -9.979 2.696 1.00 0.00 C ATOM 24 OG SER A 3 -1.672 -9.782 3.310 1.00 0.00 O ATOM 0 H SER A 3 -2.726 -12.173 3.823 1.00 0.00 H new ATOM 0 HA SER A 3 -3.974 -11.447 1.520 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.143 -9.156 2.013 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.717 -9.969 3.455 1.00 0.00 H new ATOM 0 HG SER A 3 -1.671 -8.928 3.790 1.00 0.00 H new ATOM 30 N GLY A 4 -0.695 -11.403 1.112 1.00 0.00 N ATOM 31 CA GLY A 4 0.340 -11.385 0.095 1.00 0.00 C ATOM 32 C GLY A 4 0.963 -10.014 -0.074 1.00 0.00 C ATOM 33 O GLY A 4 0.604 -9.070 0.629 1.00 0.00 O ATOM 0 H GLY A 4 -0.356 -11.522 2.066 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.116 -12.103 0.358 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.084 -11.708 -0.856 1.00 0.00 H new ATOM 37 N SER A 5 1.902 -9.903 -1.009 1.00 0.00 N ATOM 38 CA SER A 5 2.582 -8.638 -1.265 1.00 0.00 C ATOM 39 C SER A 5 1.592 -7.578 -1.739 1.00 0.00 C ATOM 40 O SER A 5 0.870 -7.779 -2.714 1.00 0.00 O ATOM 41 CB SER A 5 3.683 -8.830 -2.309 1.00 0.00 C ATOM 42 OG SER A 5 4.742 -7.910 -2.107 1.00 0.00 O ATOM 0 H SER A 5 2.209 -10.674 -1.602 1.00 0.00 H new ATOM 0 HA SER A 5 3.032 -8.298 -0.332 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.067 -9.849 -2.255 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.268 -8.698 -3.308 1.00 0.00 H new ATOM 0 HG SER A 5 5.434 -8.054 -2.786 1.00 0.00 H new ATOM 48 N SER A 6 1.569 -6.446 -1.042 1.00 0.00 N ATOM 49 CA SER A 6 0.667 -5.354 -1.388 1.00 0.00 C ATOM 50 C SER A 6 0.957 -4.835 -2.794 1.00 0.00 C ATOM 51 O SER A 6 0.043 -4.626 -3.590 1.00 0.00 O ATOM 52 CB SER A 6 0.798 -4.216 -0.374 1.00 0.00 C ATOM 53 OG SER A 6 2.148 -3.807 -0.238 1.00 0.00 O ATOM 0 H SER A 6 2.165 -6.262 -0.235 1.00 0.00 H new ATOM 0 HA SER A 6 -0.354 -5.736 -1.364 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.189 -3.370 -0.692 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.414 -4.540 0.593 1.00 0.00 H new ATOM 0 HG SER A 6 2.205 -3.078 0.414 1.00 0.00 H new ATOM 59 N GLY A 7 2.237 -4.630 -3.089 1.00 0.00 N ATOM 60 CA GLY A 7 2.625 -4.137 -4.398 1.00 0.00 C ATOM 61 C GLY A 7 3.627 -3.003 -4.316 1.00 0.00 C ATOM 62 O GLY A 7 4.577 -2.945 -5.099 1.00 0.00 O ATOM 0 H GLY A 7 3.011 -4.796 -2.446 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.053 -4.954 -4.979 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.738 -3.796 -4.932 1.00 0.00 H new ATOM 66 N LEU A 8 3.416 -2.097 -3.367 1.00 0.00 N ATOM 67 CA LEU A 8 4.308 -0.956 -3.187 1.00 0.00 C ATOM 68 C LEU A 8 5.711 -1.417 -2.803 1.00 0.00 C ATOM 69 O LEU A 8 5.902 -2.481 -2.213 1.00 0.00 O ATOM 70 CB LEU A 8 3.756 -0.018 -2.113 1.00 0.00 C ATOM 71 CG LEU A 8 2.383 0.593 -2.396 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.681 0.956 -1.096 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.516 1.815 -3.292 1.00 0.00 C ATOM 0 H LEU A 8 2.636 -2.130 -2.711 1.00 0.00 H new ATOM 0 HA LEU A 8 4.368 -0.420 -4.134 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.700 -0.567 -1.173 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.469 0.793 -1.966 1.00 0.00 H new ATOM 0 HG LEU A 8 1.778 -0.149 -2.916 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.706 1.389 -1.318 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.550 0.059 -0.490 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.283 1.680 -0.547 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.529 2.236 -3.482 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.140 2.561 -2.800 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.975 1.525 -4.237 1.00 0.00 H new ATOM 85 N PRO A 9 6.717 -0.599 -3.144 1.00 0.00 N ATOM 86 CA PRO A 9 8.120 -0.900 -2.844 1.00 0.00 C ATOM 87 C PRO A 9 8.424 -0.812 -1.352 1.00 0.00 C ATOM 88 O PRO A 9 7.550 -0.483 -0.549 1.00 0.00 O ATOM 89 CB PRO A 9 8.887 0.181 -3.610 1.00 0.00 C ATOM 90 CG PRO A 9 7.925 1.311 -3.736 1.00 0.00 C ATOM 91 CD PRO A 9 6.562 0.685 -3.850 1.00 0.00 C ATOM 0 HA PRO A 9 8.389 -1.917 -3.131 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.786 0.484 -3.073 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.206 -0.178 -4.588 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.981 1.969 -2.869 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.150 1.919 -4.613 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.794 1.307 -3.390 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.272 0.539 -4.891 1.00 0.00 H new ATOM 99 N GLU A 10 9.667 -1.109 -0.988 1.00 0.00 N ATOM 100 CA GLU A 10 10.085 -1.063 0.408 1.00 0.00 C ATOM 101 C GLU A 10 10.131 0.375 0.917 1.00 0.00 C ATOM 102 O GLU A 10 10.672 1.262 0.256 1.00 0.00 O ATOM 103 CB GLU A 10 11.459 -1.718 0.575 1.00 0.00 C ATOM 104 CG GLU A 10 11.995 -1.653 1.995 1.00 0.00 C ATOM 105 CD GLU A 10 11.142 -2.433 2.977 1.00 0.00 C ATOM 106 OE1 GLU A 10 10.652 -3.519 2.605 1.00 0.00 O ATOM 107 OE2 GLU A 10 10.965 -1.956 4.118 1.00 0.00 O ATOM 0 H GLU A 10 10.402 -1.384 -1.640 1.00 0.00 H new ATOM 0 HA GLU A 10 9.352 -1.615 0.997 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.395 -2.762 0.267 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.168 -1.231 -0.095 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.013 -2.043 2.013 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.047 -0.612 2.312 1.00 0.00 H new ATOM 114 N GLY A 11 9.558 0.599 2.095 1.00 0.00 N ATOM 115 CA GLY A 11 9.543 1.931 2.672 1.00 0.00 C ATOM 116 C GLY A 11 8.248 2.669 2.393 1.00 0.00 C ATOM 117 O GLY A 11 7.736 3.383 3.255 1.00 0.00 O ATOM 0 H GLY A 11 9.104 -0.118 2.661 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.692 1.859 3.749 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.379 2.506 2.273 1.00 0.00 H new ATOM 121 N TRP A 12 7.720 2.498 1.187 1.00 0.00 N ATOM 122 CA TRP A 12 6.478 3.155 0.797 1.00 0.00 C ATOM 123 C TRP A 12 5.279 2.499 1.472 1.00 0.00 C ATOM 124 O TRP A 12 5.076 1.290 1.357 1.00 0.00 O ATOM 125 CB TRP A 12 6.309 3.111 -0.723 1.00 0.00 C ATOM 126 CG TRP A 12 7.144 4.128 -1.442 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.449 3.996 -1.822 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.731 5.432 -1.865 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.871 5.139 -2.457 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.836 6.035 -2.495 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.534 6.148 -1.773 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.779 7.319 -3.030 1.00 0.00 C ATOM 133 CZ3 TRP A 12 5.479 7.423 -2.305 1.00 0.00 C ATOM 134 CH2 TRP A 12 6.595 7.997 -2.927 1.00 0.00 C ATOM 0 H TRP A 12 8.132 1.910 0.462 1.00 0.00 H new ATOM 0 HA TRP A 12 6.530 4.195 1.121 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.572 2.116 -1.082 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.260 3.272 -0.970 1.00 0.00 H new ATOM 0 HD1 TRP A 12 9.059 3.122 -1.649 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.804 5.295 -2.838 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.668 5.713 -1.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.639 7.764 -3.509 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.560 7.986 -2.240 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.519 8.995 -3.333 1.00 0.00 H new ATOM 145 N GLU A 13 4.489 3.301 2.177 1.00 0.00 N ATOM 146 CA GLU A 13 3.310 2.796 2.872 1.00 0.00 C ATOM 147 C GLU A 13 2.031 3.306 2.214 1.00 0.00 C ATOM 148 O GLU A 13 2.070 4.187 1.356 1.00 0.00 O ATOM 149 CB GLU A 13 3.341 3.212 4.343 1.00 0.00 C ATOM 150 CG GLU A 13 2.609 2.249 5.263 1.00 0.00 C ATOM 151 CD GLU A 13 2.954 0.800 4.982 1.00 0.00 C ATOM 152 OE1 GLU A 13 4.159 0.478 4.920 1.00 0.00 O ATOM 153 OE2 GLU A 13 2.020 -0.014 4.825 1.00 0.00 O ATOM 0 H GLU A 13 4.643 4.304 2.283 1.00 0.00 H new ATOM 0 HA GLU A 13 3.321 1.708 2.810 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.379 3.293 4.667 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.898 4.203 4.441 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.855 2.483 6.299 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.534 2.391 5.151 1.00 0.00 H new ATOM 160 N MET A 14 0.898 2.745 2.622 1.00 0.00 N ATOM 161 CA MET A 14 -0.394 3.142 2.074 1.00 0.00 C ATOM 162 C MET A 14 -1.350 3.564 3.185 1.00 0.00 C ATOM 163 O MET A 14 -1.465 2.888 4.208 1.00 0.00 O ATOM 164 CB MET A 14 -1.004 1.995 1.267 1.00 0.00 C ATOM 165 CG MET A 14 -2.382 2.311 0.707 1.00 0.00 C ATOM 166 SD MET A 14 -3.106 0.920 -0.183 1.00 0.00 S ATOM 167 CE MET A 14 -3.109 1.556 -1.858 1.00 0.00 C ATOM 0 H MET A 14 0.848 2.013 3.331 1.00 0.00 H new ATOM 0 HA MET A 14 -0.234 3.995 1.414 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.335 1.745 0.444 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.073 1.111 1.902 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.044 2.599 1.523 1.00 0.00 H new ATOM 0 HG3 MET A 14 -2.310 3.168 0.037 1.00 0.00 H new ATOM 0 HE1 MET A 14 -3.862 1.031 -2.445 1.00 0.00 H new ATOM 0 HE2 MET A 14 -3.339 2.621 -1.842 1.00 0.00 H new ATOM 0 HE3 MET A 14 -2.128 1.403 -2.307 1.00 0.00 H new ATOM 177 N ARG A 15 -2.033 4.685 2.978 1.00 0.00 N ATOM 178 CA ARG A 15 -2.979 5.196 3.962 1.00 0.00 C ATOM 179 C ARG A 15 -4.052 6.048 3.294 1.00 0.00 C ATOM 180 O ARG A 15 -3.924 6.426 2.130 1.00 0.00 O ATOM 181 CB ARG A 15 -2.246 6.020 5.023 1.00 0.00 C ATOM 182 CG ARG A 15 -1.100 5.275 5.689 1.00 0.00 C ATOM 183 CD ARG A 15 -0.394 6.144 6.719 1.00 0.00 C ATOM 184 NE ARG A 15 0.390 5.349 7.660 1.00 0.00 N ATOM 185 CZ ARG A 15 1.339 5.857 8.439 1.00 0.00 C ATOM 186 NH1 ARG A 15 1.619 7.152 8.388 1.00 0.00 N ATOM 187 NH2 ARG A 15 2.009 5.069 9.270 1.00 0.00 N ATOM 0 H ARG A 15 -1.949 5.257 2.137 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.463 4.345 4.441 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.858 6.928 4.562 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.959 6.330 5.787 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.481 4.375 6.171 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.385 4.953 4.932 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.260 6.852 6.209 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.132 6.730 7.266 1.00 0.00 H new ATOM 0 HE ARG A 15 0.199 4.349 7.723 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.106 7.760 7.750 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.348 7.540 8.987 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.796 4.072 9.311 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.737 5.460 9.868 1.00 0.00 H new ATOM 201 N PHE A 16 -5.113 6.347 4.039 1.00 0.00 N ATOM 202 CA PHE A 16 -6.210 7.153 3.518 1.00 0.00 C ATOM 203 C PHE A 16 -6.653 8.195 4.540 1.00 0.00 C ATOM 204 O PHE A 16 -6.738 7.912 5.735 1.00 0.00 O ATOM 205 CB PHE A 16 -7.393 6.259 3.139 1.00 0.00 C ATOM 206 CG PHE A 16 -7.107 5.344 1.983 1.00 0.00 C ATOM 207 CD1 PHE A 16 -6.153 4.345 2.094 1.00 0.00 C ATOM 208 CD2 PHE A 16 -7.792 5.482 0.787 1.00 0.00 C ATOM 209 CE1 PHE A 16 -5.887 3.502 1.031 1.00 0.00 C ATOM 210 CE2 PHE A 16 -7.531 4.641 -0.279 1.00 0.00 C ATOM 211 CZ PHE A 16 -6.578 3.649 -0.156 1.00 0.00 C ATOM 0 H PHE A 16 -5.235 6.043 5.005 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.855 7.671 2.627 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.677 5.660 4.004 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.248 6.888 2.891 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.612 4.224 3.021 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.539 6.256 0.686 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.139 2.729 1.129 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.072 4.760 -1.206 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.373 2.989 -0.986 1.00 0.00 H new ATOM 221 N THR A 17 -6.933 9.404 4.062 1.00 0.00 N ATOM 222 CA THR A 17 -7.365 10.489 4.933 1.00 0.00 C ATOM 223 C THR A 17 -8.802 10.282 5.400 1.00 0.00 C ATOM 224 O THR A 17 -9.512 9.417 4.887 1.00 0.00 O ATOM 225 CB THR A 17 -7.258 11.854 4.226 1.00 0.00 C ATOM 226 OG1 THR A 17 -8.173 11.908 3.126 1.00 0.00 O ATOM 227 CG2 THR A 17 -5.841 12.095 3.727 1.00 0.00 C ATOM 0 H THR A 17 -6.868 9.656 3.076 1.00 0.00 H new ATOM 0 HA THR A 17 -6.701 10.483 5.797 1.00 0.00 H new ATOM 0 HB THR A 17 -7.510 12.633 4.946 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.101 12.779 2.683 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.790 13.064 3.231 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.151 12.082 4.571 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.566 11.312 3.021 1.00 0.00 H new ATOM 235 N VAL A 18 -9.224 11.082 6.373 1.00 0.00 N ATOM 236 CA VAL A 18 -10.578 10.987 6.907 1.00 0.00 C ATOM 237 C VAL A 18 -11.607 10.907 5.785 1.00 0.00 C ATOM 238 O VAL A 18 -12.520 10.082 5.825 1.00 0.00 O ATOM 239 CB VAL A 18 -10.911 12.190 7.809 1.00 0.00 C ATOM 240 CG1 VAL A 18 -10.038 12.183 9.054 1.00 0.00 C ATOM 241 CG2 VAL A 18 -10.746 13.494 7.040 1.00 0.00 C ATOM 0 H VAL A 18 -8.649 11.803 6.808 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.621 10.074 7.501 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.951 12.108 8.124 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.288 13.041 9.679 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -10.210 11.264 9.614 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.989 12.240 8.763 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.985 14.334 7.692 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.716 13.585 6.694 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -11.418 13.498 6.182 1.00 0.00 H new ATOM 251 N ASP A 19 -11.451 11.767 4.784 1.00 0.00 N ATOM 252 CA ASP A 19 -12.366 11.793 3.650 1.00 0.00 C ATOM 253 C ASP A 19 -12.264 10.503 2.841 1.00 0.00 C ATOM 254 O ASP A 19 -13.198 10.127 2.134 1.00 0.00 O ATOM 255 CB ASP A 19 -12.068 12.996 2.754 1.00 0.00 C ATOM 256 CG ASP A 19 -12.143 14.311 3.507 1.00 0.00 C ATOM 257 OD1 ASP A 19 -12.896 14.382 4.502 1.00 0.00 O ATOM 258 OD2 ASP A 19 -11.452 15.268 3.102 1.00 0.00 O ATOM 0 H ASP A 19 -10.699 12.455 4.736 1.00 0.00 H new ATOM 0 HA ASP A 19 -13.382 11.880 4.036 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -11.074 12.885 2.320 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.777 13.014 1.926 1.00 0.00 H new ATOM 263 N GLY A 20 -11.122 9.831 2.949 1.00 0.00 N ATOM 264 CA GLY A 20 -10.918 8.593 2.221 1.00 0.00 C ATOM 265 C GLY A 20 -10.134 8.796 0.940 1.00 0.00 C ATOM 266 O GLY A 20 -10.523 8.302 -0.119 1.00 0.00 O ATOM 0 H GLY A 20 -10.334 10.122 3.528 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.390 7.883 2.858 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.886 8.150 1.985 1.00 0.00 H new ATOM 270 N ILE A 21 -9.027 9.525 1.035 1.00 0.00 N ATOM 271 CA ILE A 21 -8.186 9.792 -0.126 1.00 0.00 C ATOM 272 C ILE A 21 -7.001 8.834 -0.177 1.00 0.00 C ATOM 273 O ILE A 21 -6.200 8.747 0.755 1.00 0.00 O ATOM 274 CB ILE A 21 -7.663 11.240 -0.121 1.00 0.00 C ATOM 275 CG1 ILE A 21 -8.830 12.228 -0.160 1.00 0.00 C ATOM 276 CG2 ILE A 21 -6.728 11.470 -1.299 1.00 0.00 C ATOM 277 CD1 ILE A 21 -9.531 12.283 -1.499 1.00 0.00 C ATOM 0 H ILE A 21 -8.691 9.941 1.904 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.808 9.643 -1.008 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.103 11.404 0.800 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.553 11.954 0.608 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -8.461 13.223 0.089 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.367 12.498 -1.281 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.881 10.787 -1.230 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.265 11.290 -2.230 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -10.347 13.004 -1.453 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -8.822 12.587 -2.269 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -9.930 11.298 -1.741 1.00 0.00 H new ATOM 289 N PRO A 22 -6.882 8.099 -1.294 1.00 0.00 N ATOM 290 CA PRO A 22 -5.795 7.136 -1.495 1.00 0.00 C ATOM 291 C PRO A 22 -4.444 7.818 -1.684 1.00 0.00 C ATOM 292 O PRO A 22 -4.120 8.285 -2.776 1.00 0.00 O ATOM 293 CB PRO A 22 -6.206 6.401 -2.773 1.00 0.00 C ATOM 294 CG PRO A 22 -7.077 7.365 -3.502 1.00 0.00 C ATOM 295 CD PRO A 22 -7.799 8.152 -2.444 1.00 0.00 C ATOM 0 HA PRO A 22 -5.665 6.482 -0.633 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.336 6.126 -3.368 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.741 5.479 -2.545 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.485 8.021 -4.140 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.782 6.842 -4.149 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.985 9.178 -2.763 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.767 7.712 -2.206 1.00 0.00 H new ATOM 303 N TYR A 23 -3.661 7.871 -0.613 1.00 0.00 N ATOM 304 CA TYR A 23 -2.345 8.498 -0.659 1.00 0.00 C ATOM 305 C TYR A 23 -1.277 7.566 -0.095 1.00 0.00 C ATOM 306 O TYR A 23 -1.585 6.602 0.606 1.00 0.00 O ATOM 307 CB TYR A 23 -2.355 9.813 0.123 1.00 0.00 C ATOM 308 CG TYR A 23 -2.275 9.627 1.621 1.00 0.00 C ATOM 309 CD1 TYR A 23 -3.367 9.159 2.341 1.00 0.00 C ATOM 310 CD2 TYR A 23 -1.107 9.919 2.315 1.00 0.00 C ATOM 311 CE1 TYR A 23 -3.300 8.989 3.710 1.00 0.00 C ATOM 312 CE2 TYR A 23 -1.031 9.751 3.684 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.129 9.285 4.378 1.00 0.00 C ATOM 314 OH TYR A 23 -2.057 9.116 5.741 1.00 0.00 O ATOM 0 H TYR A 23 -3.914 7.488 0.298 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.106 8.705 -1.702 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.516 10.427 -0.204 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.265 10.363 -0.118 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.284 8.924 1.821 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.245 10.283 1.776 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.159 8.626 4.255 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.116 9.983 4.209 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.164 9.368 6.055 1.00 0.00 H new ATOM 324 N PHE A 24 -0.019 7.861 -0.406 1.00 0.00 N ATOM 325 CA PHE A 24 1.096 7.050 0.069 1.00 0.00 C ATOM 326 C PHE A 24 2.026 7.872 0.958 1.00 0.00 C ATOM 327 O PHE A 24 2.034 9.101 0.898 1.00 0.00 O ATOM 328 CB PHE A 24 1.879 6.479 -1.114 1.00 0.00 C ATOM 329 CG PHE A 24 1.018 5.754 -2.109 1.00 0.00 C ATOM 330 CD1 PHE A 24 0.578 4.465 -1.855 1.00 0.00 C ATOM 331 CD2 PHE A 24 0.648 6.361 -3.298 1.00 0.00 C ATOM 332 CE1 PHE A 24 -0.215 3.795 -2.767 1.00 0.00 C ATOM 333 CE2 PHE A 24 -0.145 5.697 -4.213 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.577 4.411 -3.949 1.00 0.00 C ATOM 0 H PHE A 24 0.254 8.655 -0.985 1.00 0.00 H new ATOM 0 HA PHE A 24 0.690 6.228 0.658 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.400 7.291 -1.620 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.641 5.796 -0.739 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.858 3.978 -0.933 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.984 7.365 -3.512 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.551 2.791 -2.556 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.428 6.183 -5.135 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.196 3.890 -4.664 1.00 0.00 H new ATOM 344 N VAL A 25 2.806 7.182 1.784 1.00 0.00 N ATOM 345 CA VAL A 25 3.739 7.846 2.686 1.00 0.00 C ATOM 346 C VAL A 25 5.092 7.143 2.692 1.00 0.00 C ATOM 347 O VAL A 25 5.169 5.923 2.840 1.00 0.00 O ATOM 348 CB VAL A 25 3.193 7.895 4.126 1.00 0.00 C ATOM 349 CG1 VAL A 25 4.158 8.632 5.040 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.818 8.545 4.150 1.00 0.00 C ATOM 0 H VAL A 25 2.810 6.164 1.847 1.00 0.00 H new ATOM 0 HA VAL A 25 3.862 8.865 2.318 1.00 0.00 H new ATOM 0 HB VAL A 25 3.094 6.874 4.494 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.754 8.656 6.052 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.119 8.118 5.045 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.294 9.652 4.680 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.446 8.572 5.174 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.889 9.561 3.763 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.132 7.968 3.530 1.00 0.00 H new ATOM 360 N ASP A 26 6.157 7.920 2.532 1.00 0.00 N ATOM 361 CA ASP A 26 7.509 7.373 2.521 1.00 0.00 C ATOM 362 C ASP A 26 8.168 7.523 3.889 1.00 0.00 C ATOM 363 O ASP A 26 8.229 8.621 4.442 1.00 0.00 O ATOM 364 CB ASP A 26 8.355 8.068 1.454 1.00 0.00 C ATOM 365 CG ASP A 26 9.430 7.163 0.885 1.00 0.00 C ATOM 366 OD1 ASP A 26 10.183 6.562 1.682 1.00 0.00 O ATOM 367 OD2 ASP A 26 9.517 7.051 -0.355 1.00 0.00 O ATOM 0 H ASP A 26 6.111 8.931 2.408 1.00 0.00 H new ATOM 0 HA ASP A 26 7.442 6.311 2.285 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.707 8.409 0.647 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.821 8.954 1.885 1.00 0.00 H new ATOM 372 N HIS A 27 8.660 6.412 4.429 1.00 0.00 N ATOM 373 CA HIS A 27 9.315 6.420 5.732 1.00 0.00 C ATOM 374 C HIS A 27 10.752 6.916 5.614 1.00 0.00 C ATOM 375 O HIS A 27 11.227 7.680 6.456 1.00 0.00 O ATOM 376 CB HIS A 27 9.294 5.020 6.346 1.00 0.00 C ATOM 377 CG HIS A 27 7.948 4.612 6.861 1.00 0.00 C ATOM 378 ND1 HIS A 27 7.464 5.005 8.091 1.00 0.00 N ATOM 379 CD2 HIS A 27 6.984 3.842 6.307 1.00 0.00 C ATOM 380 CE1 HIS A 27 6.259 4.494 8.271 1.00 0.00 C ATOM 381 NE2 HIS A 27 5.944 3.784 7.202 1.00 0.00 N ATOM 0 H HIS A 27 8.617 5.495 3.984 1.00 0.00 H new ATOM 0 HA HIS A 27 8.767 7.101 6.383 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.621 4.299 5.597 1.00 0.00 H new ATOM 0 HB3 HIS A 27 10.014 4.980 7.163 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.025 3.362 5.340 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.637 4.633 9.143 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.071 3.276 7.064 1.00 0.00 H new ATOM 389 N ASN A 28 11.442 6.476 4.567 1.00 0.00 N ATOM 390 CA ASN A 28 12.826 6.874 4.341 1.00 0.00 C ATOM 391 C ASN A 28 12.907 8.330 3.888 1.00 0.00 C ATOM 392 O ASN A 28 13.687 9.115 4.426 1.00 0.00 O ATOM 393 CB ASN A 28 13.475 5.966 3.294 1.00 0.00 C ATOM 394 CG ASN A 28 13.802 4.592 3.844 1.00 0.00 C ATOM 395 OD1 ASN A 28 14.775 4.419 4.577 1.00 0.00 O ATOM 396 ND2 ASN A 28 12.985 3.605 3.493 1.00 0.00 N ATOM 0 H ASN A 28 11.065 5.843 3.861 1.00 0.00 H new ATOM 0 HA ASN A 28 13.365 6.775 5.283 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.805 5.863 2.441 1.00 0.00 H new ATOM 0 HB3 ASN A 28 14.388 6.434 2.927 1.00 0.00 H new ATOM 0 HD21 ASN A 28 13.153 2.658 3.834 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.190 3.794 2.883 1.00 0.00 H new ATOM 403 N ARG A 29 12.095 8.681 2.897 1.00 0.00 N ATOM 404 CA ARG A 29 12.074 10.041 2.371 1.00 0.00 C ATOM 405 C ARG A 29 11.326 10.977 3.316 1.00 0.00 C ATOM 406 O ARG A 29 11.591 12.178 3.353 1.00 0.00 O ATOM 407 CB ARG A 29 11.422 10.066 0.988 1.00 0.00 C ATOM 408 CG ARG A 29 12.406 9.866 -0.153 1.00 0.00 C ATOM 409 CD ARG A 29 13.299 11.081 -0.337 1.00 0.00 C ATOM 410 NE ARG A 29 14.528 10.754 -1.055 1.00 0.00 N ATOM 411 CZ ARG A 29 15.605 10.239 -0.473 1.00 0.00 C ATOM 412 NH1 ARG A 29 15.605 9.995 0.831 1.00 0.00 N ATOM 413 NH2 ARG A 29 16.686 9.967 -1.193 1.00 0.00 N ATOM 0 H ARG A 29 11.443 8.043 2.442 1.00 0.00 H new ATOM 0 HA ARG A 29 13.104 10.387 2.285 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.661 9.287 0.941 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.912 11.020 0.853 1.00 0.00 H new ATOM 0 HG2 ARG A 29 13.021 8.988 0.045 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.860 9.671 -1.076 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.755 11.852 -0.883 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.549 11.498 0.639 1.00 0.00 H new ATOM 0 HE ARG A 29 14.561 10.931 -2.059 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.777 10.203 1.389 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.433 9.599 1.276 1.00 0.00 H new ATOM 0 HH21 ARG A 29 16.691 10.153 -2.196 1.00 0.00 H new ATOM 0 HH22 ARG A 29 17.512 9.572 -0.744 1.00 0.00 H new ATOM 427 N ARG A 30 10.391 10.418 4.077 1.00 0.00 N ATOM 428 CA ARG A 30 9.603 11.204 5.020 1.00 0.00 C ATOM 429 C ARG A 30 8.855 12.324 4.303 1.00 0.00 C ATOM 430 O ARG A 30 8.838 13.467 4.761 1.00 0.00 O ATOM 431 CB ARG A 30 10.506 11.792 6.105 1.00 0.00 C ATOM 432 CG ARG A 30 10.890 10.795 7.186 1.00 0.00 C ATOM 433 CD ARG A 30 9.718 10.493 8.106 1.00 0.00 C ATOM 434 NE ARG A 30 9.525 11.537 9.108 1.00 0.00 N ATOM 435 CZ ARG A 30 10.219 11.610 10.238 1.00 0.00 C ATOM 436 NH1 ARG A 30 11.148 10.702 10.509 1.00 0.00 N ATOM 437 NH2 ARG A 30 9.986 12.591 11.101 1.00 0.00 N ATOM 0 H ARG A 30 10.160 9.425 4.059 1.00 0.00 H new ATOM 0 HA ARG A 30 8.872 10.542 5.484 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.413 12.178 5.640 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.999 12.639 6.568 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.239 9.871 6.724 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.720 11.192 7.770 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.810 10.388 7.513 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.886 9.538 8.605 1.00 0.00 H new ATOM 0 HE ARG A 30 8.818 12.250 8.930 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.330 9.946 9.849 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.680 10.760 11.377 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.273 13.291 10.897 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.520 12.645 11.968 1.00 0.00 H new ATOM 451 N THR A 31 8.237 11.987 3.175 1.00 0.00 N ATOM 452 CA THR A 31 7.489 12.964 2.394 1.00 0.00 C ATOM 453 C THR A 31 6.130 12.412 1.979 1.00 0.00 C ATOM 454 O THR A 31 5.878 11.211 2.083 1.00 0.00 O ATOM 455 CB THR A 31 8.264 13.388 1.132 1.00 0.00 C ATOM 456 OG1 THR A 31 7.557 14.428 0.448 1.00 0.00 O ATOM 457 CG2 THR A 31 8.464 12.205 0.197 1.00 0.00 C ATOM 0 H THR A 31 8.240 11.046 2.782 1.00 0.00 H new ATOM 0 HA THR A 31 7.345 13.835 3.033 1.00 0.00 H new ATOM 0 HB THR A 31 9.242 13.757 1.441 1.00 0.00 H new ATOM 0 HG1 THR A 31 8.058 14.693 -0.352 1.00 0.00 H new ATOM 0 HG21 THR A 31 9.013 12.529 -0.687 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.029 11.427 0.710 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.493 11.811 -0.103 1.00 0.00 H new ATOM 465 N THR A 32 5.255 13.296 1.508 1.00 0.00 N ATOM 466 CA THR A 32 3.921 12.897 1.079 1.00 0.00 C ATOM 467 C THR A 32 3.626 13.394 -0.332 1.00 0.00 C ATOM 468 O THR A 32 3.963 14.524 -0.687 1.00 0.00 O ATOM 469 CB THR A 32 2.839 13.430 2.036 1.00 0.00 C ATOM 470 OG1 THR A 32 3.043 14.827 2.276 1.00 0.00 O ATOM 471 CG2 THR A 32 2.864 12.675 3.356 1.00 0.00 C ATOM 0 H THR A 32 5.447 14.293 1.414 1.00 0.00 H new ATOM 0 HA THR A 32 3.899 11.807 1.090 1.00 0.00 H new ATOM 0 HB THR A 32 1.866 13.280 1.568 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.350 15.159 2.884 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.091 13.069 4.015 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.680 11.616 3.173 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.839 12.797 3.827 1.00 0.00 H new ATOM 479 N THR A 33 2.993 12.544 -1.134 1.00 0.00 N ATOM 480 CA THR A 33 2.653 12.896 -2.507 1.00 0.00 C ATOM 481 C THR A 33 1.445 12.104 -2.995 1.00 0.00 C ATOM 482 O THR A 33 1.313 10.915 -2.705 1.00 0.00 O ATOM 483 CB THR A 33 3.836 12.648 -3.460 1.00 0.00 C ATOM 484 OG1 THR A 33 3.524 13.142 -4.767 1.00 0.00 O ATOM 485 CG2 THR A 33 4.166 11.165 -3.539 1.00 0.00 C ATOM 0 H THR A 33 2.705 11.606 -0.856 1.00 0.00 H new ATOM 0 HA THR A 33 2.411 13.959 -2.510 1.00 0.00 H new ATOM 0 HB THR A 33 4.705 13.177 -3.070 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.282 12.982 -5.367 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.005 11.015 -4.218 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.432 10.798 -2.548 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.298 10.618 -3.908 1.00 0.00 H new ATOM 493 N TYR A 34 0.569 12.769 -3.738 1.00 0.00 N ATOM 494 CA TYR A 34 -0.629 12.127 -4.265 1.00 0.00 C ATOM 495 C TYR A 34 -0.273 11.127 -5.362 1.00 0.00 C ATOM 496 O TYR A 34 -0.878 10.060 -5.464 1.00 0.00 O ATOM 497 CB TYR A 34 -1.598 13.177 -4.813 1.00 0.00 C ATOM 498 CG TYR A 34 -2.358 13.919 -3.736 1.00 0.00 C ATOM 499 CD1 TYR A 34 -3.110 13.234 -2.791 1.00 0.00 C ATOM 500 CD2 TYR A 34 -2.320 15.307 -3.663 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.806 13.908 -1.806 1.00 0.00 C ATOM 502 CE2 TYR A 34 -3.012 15.989 -2.681 1.00 0.00 C ATOM 503 CZ TYR A 34 -3.753 15.285 -1.755 1.00 0.00 C ATOM 504 OH TYR A 34 -4.444 15.961 -0.775 1.00 0.00 O ATOM 0 H TYR A 34 0.666 13.753 -3.989 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.111 11.589 -3.449 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.040 13.896 -5.414 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.310 12.690 -5.479 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.152 12.155 -2.827 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.740 15.861 -4.386 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.388 13.360 -1.080 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.973 17.067 -2.639 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.301 16.925 -0.879 1.00 0.00 H new ATOM 514 N ILE A 35 0.713 11.482 -6.180 1.00 0.00 N ATOM 515 CA ILE A 35 1.151 10.616 -7.267 1.00 0.00 C ATOM 516 C ILE A 35 1.574 9.248 -6.744 1.00 0.00 C ATOM 517 O ILE A 35 2.193 9.140 -5.685 1.00 0.00 O ATOM 518 CB ILE A 35 2.325 11.240 -8.045 1.00 0.00 C ATOM 519 CG1 ILE A 35 1.949 12.637 -8.543 1.00 0.00 C ATOM 520 CG2 ILE A 35 2.724 10.346 -9.209 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.892 12.629 -9.626 1.00 0.00 C ATOM 0 H ILE A 35 1.223 12.363 -6.110 1.00 0.00 H new ATOM 0 HA ILE A 35 0.301 10.499 -7.939 1.00 0.00 H new ATOM 0 HB ILE A 35 3.179 11.331 -7.374 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.591 13.230 -7.701 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.843 13.131 -8.923 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.555 10.801 -9.749 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.028 9.370 -8.831 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.876 10.226 -9.883 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.675 13.653 -9.931 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.255 12.064 -10.485 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.017 12.164 -9.244 1.00 0.00 H new ATOM 533 N ASP A 36 1.235 8.205 -7.494 1.00 0.00 N ATOM 534 CA ASP A 36 1.582 6.842 -7.108 1.00 0.00 C ATOM 535 C ASP A 36 3.003 6.498 -7.543 1.00 0.00 C ATOM 536 O ASP A 36 3.453 6.866 -8.628 1.00 0.00 O ATOM 537 CB ASP A 36 0.594 5.848 -7.721 1.00 0.00 C ATOM 538 CG ASP A 36 0.815 4.432 -7.226 1.00 0.00 C ATOM 539 OD1 ASP A 36 1.904 3.877 -7.480 1.00 0.00 O ATOM 540 OD2 ASP A 36 -0.103 3.878 -6.584 1.00 0.00 O ATOM 0 H ASP A 36 0.721 8.277 -8.372 1.00 0.00 H new ATOM 0 HA ASP A 36 1.527 6.774 -6.021 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.424 6.158 -7.483 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.688 5.869 -8.807 1.00 0.00 H new ATOM 545 N PRO A 37 3.730 5.776 -6.677 1.00 0.00 N ATOM 546 CA PRO A 37 5.111 5.368 -6.950 1.00 0.00 C ATOM 547 C PRO A 37 5.197 4.316 -8.051 1.00 0.00 C ATOM 548 O PRO A 37 6.071 4.380 -8.915 1.00 0.00 O ATOM 549 CB PRO A 37 5.579 4.783 -5.614 1.00 0.00 C ATOM 550 CG PRO A 37 4.329 4.336 -4.938 1.00 0.00 C ATOM 551 CD PRO A 37 3.258 5.302 -5.365 1.00 0.00 C ATOM 0 HA PRO A 37 5.720 6.200 -7.303 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.267 3.951 -5.765 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.106 5.528 -5.019 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.073 3.317 -5.227 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.449 4.340 -3.855 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.285 4.816 -5.439 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.151 6.123 -4.656 1.00 0.00 H new ATOM 559 N ARG A 38 4.286 3.349 -8.012 1.00 0.00 N ATOM 560 CA ARG A 38 4.261 2.284 -9.007 1.00 0.00 C ATOM 561 C ARG A 38 4.131 2.856 -10.415 1.00 0.00 C ATOM 562 O ARG A 38 5.022 2.692 -11.249 1.00 0.00 O ATOM 563 CB ARG A 38 3.104 1.322 -8.727 1.00 0.00 C ATOM 564 CG ARG A 38 3.094 0.779 -7.307 1.00 0.00 C ATOM 565 CD ARG A 38 1.860 -0.069 -7.044 1.00 0.00 C ATOM 566 NE ARG A 38 0.680 0.748 -6.776 1.00 0.00 N ATOM 567 CZ ARG A 38 -0.566 0.303 -6.898 1.00 0.00 C ATOM 568 NH1 ARG A 38 -0.793 -0.945 -7.283 1.00 0.00 N ATOM 569 NH2 ARG A 38 -1.588 1.109 -6.637 1.00 0.00 N ATOM 0 H ARG A 38 3.556 3.281 -7.303 1.00 0.00 H new ATOM 0 HA ARG A 38 5.203 1.739 -8.941 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.161 1.835 -8.917 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.159 0.487 -9.426 1.00 0.00 H new ATOM 0 HG2 ARG A 38 3.990 0.182 -7.138 1.00 0.00 H new ATOM 0 HG3 ARG A 38 3.125 1.607 -6.599 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.670 -0.709 -7.906 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.046 -0.726 -6.194 1.00 0.00 H new ATOM 0 HE ARG A 38 0.820 1.714 -6.479 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.010 -1.566 -7.486 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.751 -1.284 -7.376 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.417 2.071 -6.343 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.544 0.767 -6.731 1.00 0.00 H new ATOM 583 N THR A 39 3.014 3.529 -10.674 1.00 0.00 N ATOM 584 CA THR A 39 2.765 4.126 -11.980 1.00 0.00 C ATOM 585 C THR A 39 3.609 5.379 -12.181 1.00 0.00 C ATOM 586 O THR A 39 4.403 5.461 -13.118 1.00 0.00 O ATOM 587 CB THR A 39 1.279 4.486 -12.160 1.00 0.00 C ATOM 588 OG1 THR A 39 0.461 3.346 -11.876 1.00 0.00 O ATOM 589 CG2 THR A 39 1.008 4.971 -13.576 1.00 0.00 C ATOM 0 H THR A 39 2.267 3.674 -9.995 1.00 0.00 H new ATOM 0 HA THR A 39 3.042 3.381 -12.726 1.00 0.00 H new ATOM 0 HB THR A 39 1.035 5.289 -11.465 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.483 3.584 -11.991 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.048 5.219 -13.680 1.00 0.00 H new ATOM 0 HG22 THR A 39 1.611 5.856 -13.779 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.267 4.185 -14.286 1.00 0.00 H new ATOM 597 N GLY A 40 3.432 6.355 -11.296 1.00 0.00 N ATOM 598 CA GLY A 40 4.184 7.592 -11.395 1.00 0.00 C ATOM 599 C GLY A 40 5.682 7.359 -11.413 1.00 0.00 C ATOM 600 O GLY A 40 6.403 7.971 -12.202 1.00 0.00 O ATOM 0 H GLY A 40 2.781 6.311 -10.512 1.00 0.00 H new ATOM 0 HA2 GLY A 40 3.891 8.121 -12.302 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.930 8.237 -10.554 1.00 0.00 H new TER 604 GLY A 40