USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 461 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 12 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 35 ASN :FLIP amide:sc= -1.18 F(o=-1.8,f=-1.2) USER MOD Set 2.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.556 K(o=-0.56,f=-1.8) USER MOD Single : A 8 SER OG : rot 80:sc= -2.43! USER MOD Single : A 13 GLN : amide:sc= -0.0889 X(o=-0.089,f=-0.32) USER MOD Single : A 16 GLN : amide:sc= -0.773 X(o=-0.77,f=-1.2) USER MOD Single : A 30 SER OG : rot 180:sc= 0.0376 USER MOD Single : A 37 HIS : no HE2:sc= -2.44 K(o=-2.4,f=-4.6!) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 53 TYR OH : rot 107:sc= -3.43! USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 92:sc= 0.256 USER MOD Single : A 57 GLN : amide:sc= -0.0903 K(o=-0.09,f=-0.88) USER MOD Single : A 60 THR OG1 : rot 78:sc= -0.292! USER MOD Single : A 61 THR OG1 : rot -94:sc= -0.304 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.636 -6.511 2.967 1.00 0.00 N ATOM 2 CA GLY A 1 -19.048 -6.334 4.387 1.00 0.00 C ATOM 3 C GLY A 1 -18.194 -7.142 5.343 1.00 0.00 C ATOM 4 O GLY A 1 -17.554 -6.586 6.236 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.250 -5.938 2.353 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.649 -6.205 2.851 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.721 -7.513 2.703 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.985 -5.278 4.652 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.091 -6.629 4.499 1.00 0.00 H new ATOM 10 N SER A 2 -18.184 -8.458 5.157 1.00 0.00 N ATOM 11 CA SER A 2 -17.401 -9.344 6.010 1.00 0.00 C ATOM 12 C SER A 2 -15.988 -9.518 5.463 1.00 0.00 C ATOM 13 O SER A 2 -15.006 -9.320 6.178 1.00 0.00 O ATOM 14 CB SER A 2 -18.086 -10.706 6.131 1.00 0.00 C ATOM 15 OG SER A 2 -17.235 -11.652 6.754 1.00 0.00 O ATOM 0 H SER A 2 -18.709 -8.934 4.423 1.00 0.00 H new ATOM 0 HA SER A 2 -17.334 -8.890 6.999 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.005 -10.604 6.708 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.369 -11.063 5.141 1.00 0.00 H new ATOM 0 HG SER A 2 -17.697 -12.514 6.821 1.00 0.00 H new ATOM 21 N HIS A 3 -15.894 -9.887 4.190 1.00 0.00 N ATOM 22 CA HIS A 3 -14.600 -10.086 3.545 1.00 0.00 C ATOM 23 C HIS A 3 -14.104 -8.789 2.915 1.00 0.00 C ATOM 24 O HIS A 3 -12.938 -8.423 3.060 1.00 0.00 O ATOM 25 CB HIS A 3 -14.700 -11.180 2.480 1.00 0.00 C ATOM 26 CG HIS A 3 -15.608 -10.827 1.344 1.00 0.00 C ATOM 27 ND1 HIS A 3 -16.983 -10.885 1.433 1.00 0.00 N ATOM 28 CD2 HIS A 3 -15.332 -10.407 0.087 1.00 0.00 C ATOM 29 CE1 HIS A 3 -17.513 -10.516 0.280 1.00 0.00 C ATOM 30 NE2 HIS A 3 -16.532 -10.220 -0.553 1.00 0.00 N ATOM 0 H HIS A 3 -16.697 -10.054 3.584 1.00 0.00 H new ATOM 0 HA HIS A 3 -13.885 -10.396 4.307 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -13.704 -11.386 2.088 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -15.055 -12.099 2.947 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -14.350 -10.248 -0.334 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -18.569 -10.465 0.057 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -16.647 -9.904 -1.516 1.00 0.00 H new ATOM 39 N THR A 4 -15.000 -8.097 2.217 1.00 0.00 N ATOM 40 CA THR A 4 -14.659 -6.838 1.564 1.00 0.00 C ATOM 41 C THR A 4 -13.602 -7.051 0.481 1.00 0.00 C ATOM 42 O THR A 4 -12.657 -7.817 0.667 1.00 0.00 O ATOM 43 CB THR A 4 -14.153 -5.826 2.595 1.00 0.00 C ATOM 44 OG1 THR A 4 -15.120 -5.619 3.609 1.00 0.00 O ATOM 45 CG2 THR A 4 -13.820 -4.476 1.997 1.00 0.00 C ATOM 0 H THR A 4 -15.969 -8.388 2.089 1.00 0.00 H new ATOM 0 HA THR A 4 -15.561 -6.448 1.092 1.00 0.00 H new ATOM 0 HB THR A 4 -13.239 -6.260 3.001 1.00 0.00 H new ATOM 0 HG1 THR A 4 -14.778 -4.971 4.260 1.00 0.00 H new ATOM 0 HG21 THR A 4 -13.468 -3.807 2.782 1.00 0.00 H new ATOM 0 HG22 THR A 4 -13.041 -4.594 1.244 1.00 0.00 H new ATOM 0 HG23 THR A 4 -14.711 -4.053 1.534 1.00 0.00 H new ATOM 53 N PRO A 5 -13.747 -6.370 -0.671 1.00 0.00 N ATOM 54 CA PRO A 5 -12.796 -6.489 -1.783 1.00 0.00 C ATOM 55 C PRO A 5 -11.409 -5.977 -1.407 1.00 0.00 C ATOM 56 O PRO A 5 -11.091 -5.834 -0.227 1.00 0.00 O ATOM 57 CB PRO A 5 -13.414 -5.615 -2.882 1.00 0.00 C ATOM 58 CG PRO A 5 -14.315 -4.673 -2.163 1.00 0.00 C ATOM 59 CD PRO A 5 -14.841 -5.431 -0.979 1.00 0.00 C ATOM 0 HA PRO A 5 -12.647 -7.526 -2.085 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -12.646 -5.079 -3.439 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -13.967 -6.218 -3.602 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.775 -3.780 -1.847 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -15.129 -4.342 -2.808 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -15.053 -4.770 -0.139 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -15.767 -5.955 -1.215 1.00 0.00 H new ATOM 67 N ASP A 6 -10.589 -5.694 -2.415 1.00 0.00 N ATOM 68 CA ASP A 6 -9.235 -5.187 -2.173 1.00 0.00 C ATOM 69 C ASP A 6 -9.290 -3.790 -1.564 1.00 0.00 C ATOM 70 O ASP A 6 -10.249 -3.048 -1.776 1.00 0.00 O ATOM 71 CB ASP A 6 -8.438 -5.155 -3.479 1.00 0.00 C ATOM 72 CG ASP A 6 -9.112 -4.318 -4.548 1.00 0.00 C ATOM 73 OD1 ASP A 6 -8.840 -3.100 -4.607 1.00 0.00 O ATOM 74 OD2 ASP A 6 -9.913 -4.879 -5.325 1.00 0.00 O ATOM 0 H ASP A 6 -10.832 -5.805 -3.400 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.738 -5.857 -1.471 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -7.442 -4.757 -3.284 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -8.308 -6.173 -3.847 1.00 0.00 H new ATOM 79 N GLU A 7 -8.260 -3.439 -0.802 1.00 0.00 N ATOM 80 CA GLU A 7 -8.203 -2.123 -0.158 1.00 0.00 C ATOM 81 C GLU A 7 -6.781 -1.582 -0.166 1.00 0.00 C ATOM 82 O GLU A 7 -5.825 -2.349 -0.219 1.00 0.00 O ATOM 83 CB GLU A 7 -8.718 -2.215 1.280 1.00 0.00 C ATOM 84 CG GLU A 7 -7.928 -3.179 2.150 1.00 0.00 C ATOM 85 CD GLU A 7 -8.819 -4.042 3.021 1.00 0.00 C ATOM 86 OE1 GLU A 7 -9.249 -5.116 2.550 1.00 0.00 O ATOM 87 OE2 GLU A 7 -9.085 -3.645 4.175 1.00 0.00 O ATOM 0 H GLU A 7 -7.457 -4.039 -0.613 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.838 -1.439 -0.721 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.688 -1.223 1.732 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.762 -2.526 1.264 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.317 -3.820 1.514 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.244 -2.614 2.783 1.00 0.00 H new ATOM 94 N SER A 8 -6.636 -0.260 -0.127 1.00 0.00 N ATOM 95 CA SER A 8 -5.305 0.345 -0.147 1.00 0.00 C ATOM 96 C SER A 8 -5.117 1.387 0.955 1.00 0.00 C ATOM 97 O SER A 8 -6.060 2.070 1.367 1.00 0.00 O ATOM 98 CB SER A 8 -5.040 0.982 -1.512 1.00 0.00 C ATOM 99 OG SER A 8 -5.677 0.254 -2.547 1.00 0.00 O ATOM 0 H SER A 8 -7.409 0.404 -0.082 1.00 0.00 H new ATOM 0 HA SER A 8 -4.588 -0.455 0.037 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.400 2.011 -1.513 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.966 1.019 -1.697 1.00 0.00 H new ATOM 0 HG SER A 8 -6.625 0.501 -2.585 1.00 0.00 H new ATOM 105 N PHE A 9 -3.873 1.509 1.412 1.00 0.00 N ATOM 106 CA PHE A 9 -3.513 2.467 2.440 1.00 0.00 C ATOM 107 C PHE A 9 -2.264 3.215 2.005 1.00 0.00 C ATOM 108 O PHE A 9 -1.306 2.612 1.505 1.00 0.00 O ATOM 109 CB PHE A 9 -3.277 1.774 3.789 1.00 0.00 C ATOM 110 CG PHE A 9 -3.398 0.275 3.736 1.00 0.00 C ATOM 111 CD1 PHE A 9 -2.492 -0.481 3.009 1.00 0.00 C ATOM 112 CD2 PHE A 9 -4.421 -0.373 4.408 1.00 0.00 C ATOM 113 CE1 PHE A 9 -2.605 -1.858 2.955 1.00 0.00 C ATOM 114 CE2 PHE A 9 -4.539 -1.749 4.358 1.00 0.00 C ATOM 115 CZ PHE A 9 -3.630 -2.492 3.630 1.00 0.00 C ATOM 0 H PHE A 9 -3.092 0.945 1.077 1.00 0.00 H new ATOM 0 HA PHE A 9 -4.337 3.169 2.571 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.283 2.035 4.151 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.993 2.161 4.515 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.689 0.011 2.479 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.135 0.204 4.978 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.893 -2.437 2.386 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.341 -2.243 4.887 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.721 -3.567 3.589 1.00 0.00 H new ATOM 125 N LEU A 10 -2.280 4.526 2.186 1.00 0.00 N ATOM 126 CA LEU A 10 -1.146 5.355 1.810 1.00 0.00 C ATOM 127 C LEU A 10 -0.309 5.673 3.040 1.00 0.00 C ATOM 128 O LEU A 10 -0.788 6.294 3.990 1.00 0.00 O ATOM 129 CB LEU A 10 -1.622 6.637 1.128 1.00 0.00 C ATOM 130 CG LEU A 10 -0.967 6.917 -0.226 1.00 0.00 C ATOM 131 CD1 LEU A 10 -1.972 7.524 -1.193 1.00 0.00 C ATOM 132 CD2 LEU A 10 0.237 7.833 -0.056 1.00 0.00 C ATOM 0 H LEU A 10 -3.064 5.038 2.590 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.526 4.808 1.099 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.702 6.581 0.990 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.429 7.480 1.792 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.622 5.971 -0.644 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.486 7.716 -2.150 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.801 6.831 -1.339 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.350 8.461 -0.784 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.691 8.022 -1.029 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.083 8.777 0.384 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.967 7.357 0.599 1.00 0.00 H new ATOM 144 N CYS A 11 0.938 5.226 3.021 1.00 0.00 N ATOM 145 CA CYS A 11 1.844 5.443 4.145 1.00 0.00 C ATOM 146 C CYS A 11 2.887 6.501 3.813 1.00 0.00 C ATOM 147 O CYS A 11 3.416 6.542 2.702 1.00 0.00 O ATOM 148 CB CYS A 11 2.526 4.132 4.538 1.00 0.00 C ATOM 149 SG CYS A 11 1.376 2.869 5.179 1.00 0.00 S ATOM 0 H CYS A 11 1.348 4.711 2.242 1.00 0.00 H new ATOM 0 HA CYS A 11 1.255 5.802 4.989 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.046 3.729 3.669 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.282 4.339 5.295 1.00 0.00 H new ATOM 154 N TYR A 12 3.173 7.359 4.785 1.00 0.00 N ATOM 155 CA TYR A 12 4.150 8.427 4.602 1.00 0.00 C ATOM 156 C TYR A 12 5.344 8.233 5.528 1.00 0.00 C ATOM 157 O TYR A 12 5.183 7.910 6.705 1.00 0.00 O ATOM 158 CB TYR A 12 3.506 9.789 4.874 1.00 0.00 C ATOM 159 CG TYR A 12 2.048 9.867 4.480 1.00 0.00 C ATOM 160 CD1 TYR A 12 1.061 9.321 5.291 1.00 0.00 C ATOM 161 CD2 TYR A 12 1.659 10.487 3.299 1.00 0.00 C ATOM 162 CE1 TYR A 12 -0.273 9.390 4.936 1.00 0.00 C ATOM 163 CE2 TYR A 12 0.327 10.560 2.937 1.00 0.00 C ATOM 164 CZ TYR A 12 -0.635 10.010 3.759 1.00 0.00 C ATOM 165 OH TYR A 12 -1.962 10.082 3.402 1.00 0.00 O ATOM 0 H TYR A 12 2.742 7.336 5.709 1.00 0.00 H new ATOM 0 HA TYR A 12 4.497 8.393 3.569 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.598 10.018 5.936 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.060 10.556 4.333 1.00 0.00 H new ATOM 0 HD1 TYR A 12 1.341 8.835 6.214 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.409 10.919 2.653 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.028 8.960 5.578 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.041 11.045 2.015 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.045 10.552 2.546 1.00 0.00 H new ATOM 175 N GLN A 13 6.542 8.443 4.994 1.00 0.00 N ATOM 176 CA GLN A 13 7.760 8.302 5.777 1.00 0.00 C ATOM 177 C GLN A 13 8.676 9.479 5.536 1.00 0.00 C ATOM 178 O GLN A 13 8.696 10.045 4.443 1.00 0.00 O ATOM 179 CB GLN A 13 8.512 7.029 5.393 1.00 0.00 C ATOM 180 CG GLN A 13 8.158 5.827 6.244 1.00 0.00 C ATOM 181 CD GLN A 13 7.848 4.594 5.417 1.00 0.00 C ATOM 182 OE1 GLN A 13 7.127 4.665 4.422 1.00 0.00 O ATOM 183 NE2 GLN A 13 8.392 3.455 5.827 1.00 0.00 N ATOM 0 H GLN A 13 6.694 8.711 4.022 1.00 0.00 H new ATOM 0 HA GLN A 13 7.471 8.255 6.827 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.304 6.797 4.349 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.583 7.214 5.471 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.986 5.608 6.918 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.296 6.069 6.866 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.984 3.442 6.658 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.218 2.592 5.311 1.00 0.00 H new ATOM 192 N PRO A 14 9.496 9.832 6.531 1.00 0.00 N ATOM 193 CA PRO A 14 10.455 10.916 6.381 1.00 0.00 C ATOM 194 C PRO A 14 11.446 10.614 5.259 1.00 0.00 C ATOM 195 O PRO A 14 12.323 11.425 4.962 1.00 0.00 O ATOM 196 CB PRO A 14 11.170 10.968 7.737 1.00 0.00 C ATOM 197 CG PRO A 14 10.931 9.631 8.352 1.00 0.00 C ATOM 198 CD PRO A 14 9.593 9.177 7.846 1.00 0.00 C ATOM 0 HA PRO A 14 9.981 11.862 6.118 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.236 11.161 7.614 1.00 0.00 H new ATOM 0 HB3 PRO A 14 10.772 11.767 8.363 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.714 8.927 8.071 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.935 9.695 9.440 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.541 8.092 7.761 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.785 9.484 8.510 1.00 0.00 H new ATOM 206 N ASP A 15 11.305 9.435 4.636 1.00 0.00 N ATOM 207 CA ASP A 15 12.199 9.044 3.553 1.00 0.00 C ATOM 208 C ASP A 15 11.455 8.936 2.223 1.00 0.00 C ATOM 209 O ASP A 15 12.046 9.140 1.164 1.00 0.00 O ATOM 210 CB ASP A 15 12.871 7.709 3.882 1.00 0.00 C ATOM 211 CG ASP A 15 14.353 7.714 3.562 1.00 0.00 C ATOM 212 OD1 ASP A 15 14.786 8.575 2.766 1.00 0.00 O ATOM 213 OD2 ASP A 15 15.081 6.858 4.106 1.00 0.00 O ATOM 0 H ASP A 15 10.587 8.747 4.865 1.00 0.00 H new ATOM 0 HA ASP A 15 12.959 9.819 3.453 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.731 7.486 4.940 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.383 6.912 3.321 1.00 0.00 H new ATOM 218 N GLN A 16 10.163 8.603 2.275 1.00 0.00 N ATOM 219 CA GLN A 16 9.367 8.459 1.044 1.00 0.00 C ATOM 220 C GLN A 16 7.916 8.090 1.352 1.00 0.00 C ATOM 221 O GLN A 16 7.562 7.813 2.498 1.00 0.00 O ATOM 222 CB GLN A 16 9.981 7.372 0.155 1.00 0.00 C ATOM 223 CG GLN A 16 10.900 7.912 -0.928 1.00 0.00 C ATOM 224 CD GLN A 16 12.267 7.257 -0.914 1.00 0.00 C ATOM 225 OE1 GLN A 16 13.292 7.934 -0.836 1.00 0.00 O ATOM 226 NE2 GLN A 16 12.289 5.931 -0.990 1.00 0.00 N ATOM 0 H GLN A 16 9.649 8.430 3.139 1.00 0.00 H new ATOM 0 HA GLN A 16 9.376 9.420 0.529 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.541 6.677 0.781 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.178 6.802 -0.313 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.437 7.757 -1.903 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.016 8.988 -0.798 1.00 0.00 H new ATOM 0 HE21 GLN A 16 11.415 5.409 -1.053 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.180 5.435 -0.985 1.00 0.00 H new ATOM 235 N VAL A 17 7.087 8.070 0.308 1.00 0.00 N ATOM 236 CA VAL A 17 5.675 7.712 0.448 1.00 0.00 C ATOM 237 C VAL A 17 5.395 6.376 -0.233 1.00 0.00 C ATOM 238 O VAL A 17 5.597 6.231 -1.439 1.00 0.00 O ATOM 239 CB VAL A 17 4.751 8.784 -0.160 1.00 0.00 C ATOM 240 CG1 VAL A 17 4.572 9.944 0.806 1.00 0.00 C ATOM 241 CG2 VAL A 17 5.297 9.270 -1.493 1.00 0.00 C ATOM 0 H VAL A 17 7.369 8.298 -0.645 1.00 0.00 H new ATOM 0 HA VAL A 17 5.468 7.638 1.516 1.00 0.00 H new ATOM 0 HB VAL A 17 3.774 8.335 -0.338 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.916 10.691 0.359 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.129 9.580 1.733 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.542 10.393 1.019 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.630 10.027 -1.905 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.287 9.701 -1.345 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.366 8.431 -2.185 1.00 0.00 H new ATOM 251 N CYS A 18 4.946 5.396 0.548 1.00 0.00 N ATOM 252 CA CYS A 18 4.659 4.063 0.016 1.00 0.00 C ATOM 253 C CYS A 18 3.161 3.766 0.007 1.00 0.00 C ATOM 254 O CYS A 18 2.482 3.910 1.024 1.00 0.00 O ATOM 255 CB CYS A 18 5.386 3.003 0.845 1.00 0.00 C ATOM 256 SG CYS A 18 7.091 2.643 0.295 1.00 0.00 S ATOM 0 H CYS A 18 4.773 5.498 1.548 1.00 0.00 H new ATOM 0 HA CYS A 18 5.013 4.036 -1.014 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.415 3.331 1.884 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.807 2.080 0.818 1.00 0.00 H new ATOM 261 N CYS A 19 2.657 3.330 -1.146 1.00 0.00 N ATOM 262 CA CYS A 19 1.237 2.988 -1.283 1.00 0.00 C ATOM 263 C CYS A 19 1.072 1.493 -1.494 1.00 0.00 C ATOM 264 O CYS A 19 1.906 0.859 -2.138 1.00 0.00 O ATOM 265 CB CYS A 19 0.606 3.720 -2.471 1.00 0.00 C ATOM 266 SG CYS A 19 -1.172 3.394 -2.693 1.00 0.00 S ATOM 0 H CYS A 19 3.205 3.205 -1.997 1.00 0.00 H new ATOM 0 HA CYS A 19 0.737 3.294 -0.364 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.754 4.792 -2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.133 3.433 -3.381 1.00 0.00 H new ATOM 271 N PHE A 20 -0.006 0.924 -0.967 1.00 0.00 N ATOM 272 CA PHE A 20 -0.230 -0.511 -1.152 1.00 0.00 C ATOM 273 C PHE A 20 -1.700 -0.905 -1.121 1.00 0.00 C ATOM 274 O PHE A 20 -2.470 -0.455 -0.275 1.00 0.00 O ATOM 275 CB PHE A 20 0.520 -1.354 -0.110 1.00 0.00 C ATOM 276 CG PHE A 20 1.556 -0.627 0.711 1.00 0.00 C ATOM 277 CD1 PHE A 20 1.235 0.493 1.464 1.00 0.00 C ATOM 278 CD2 PHE A 20 2.859 -1.099 0.752 1.00 0.00 C ATOM 279 CE1 PHE A 20 2.196 1.119 2.234 1.00 0.00 C ATOM 280 CE2 PHE A 20 3.821 -0.471 1.515 1.00 0.00 C ATOM 281 CZ PHE A 20 3.488 0.639 2.258 1.00 0.00 C ATOM 0 H PHE A 20 -0.719 1.412 -0.425 1.00 0.00 H new ATOM 0 HA PHE A 20 0.161 -0.719 -2.148 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.212 -1.790 0.570 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.009 -2.181 -0.625 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.226 0.878 1.448 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.125 -1.973 0.177 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.934 1.988 2.819 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.833 -0.849 1.530 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.238 1.133 2.859 1.00 0.00 H new ATOM 291 N ILE A 21 -2.047 -1.805 -2.038 1.00 0.00 N ATOM 292 CA ILE A 21 -3.396 -2.360 -2.138 1.00 0.00 C ATOM 293 C ILE A 21 -3.361 -3.810 -1.679 1.00 0.00 C ATOM 294 O ILE A 21 -2.716 -4.645 -2.318 1.00 0.00 O ATOM 295 CB ILE A 21 -3.944 -2.305 -3.580 1.00 0.00 C ATOM 296 CG1 ILE A 21 -3.615 -0.962 -4.238 1.00 0.00 C ATOM 297 CG2 ILE A 21 -5.447 -2.544 -3.580 1.00 0.00 C ATOM 298 CD1 ILE A 21 -3.023 -1.099 -5.623 1.00 0.00 C ATOM 0 H ILE A 21 -1.399 -2.172 -2.735 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.054 -1.760 -1.509 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.463 -3.092 -4.160 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.524 -0.363 -4.297 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.915 -0.417 -3.604 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.822 -2.503 -4.603 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.659 -3.525 -3.155 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.938 -1.776 -2.982 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.815 -0.109 -6.029 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.097 -1.671 -5.568 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.730 -1.616 -6.272 1.00 0.00 H new ATOM 310 N CYS A 22 -4.021 -4.118 -0.561 1.00 0.00 N ATOM 311 CA CYS A 22 -4.000 -5.487 -0.064 1.00 0.00 C ATOM 312 C CYS A 22 -5.207 -6.289 -0.571 1.00 0.00 C ATOM 313 O CYS A 22 -6.043 -5.771 -1.317 1.00 0.00 O ATOM 314 CB CYS A 22 -3.970 -5.556 1.469 1.00 0.00 C ATOM 315 SG CYS A 22 -2.293 -5.702 2.152 1.00 0.00 S ATOM 0 H CYS A 22 -4.560 -3.458 -0.000 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.080 -5.926 -0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.443 -4.662 1.875 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.564 -6.408 1.799 1.00 0.00 H new ATOM 320 N ARG A 23 -5.304 -7.546 -0.120 1.00 0.00 N ATOM 321 CA ARG A 23 -6.394 -8.438 -0.467 1.00 0.00 C ATOM 322 C ARG A 23 -6.660 -9.297 0.764 1.00 0.00 C ATOM 323 O ARG A 23 -6.685 -10.528 0.677 1.00 0.00 O ATOM 324 CB ARG A 23 -6.018 -9.333 -1.656 1.00 0.00 C ATOM 325 CG ARG A 23 -7.112 -10.308 -2.078 1.00 0.00 C ATOM 326 CD ARG A 23 -8.499 -9.682 -2.017 1.00 0.00 C ATOM 327 NE ARG A 23 -9.554 -10.674 -2.210 1.00 0.00 N ATOM 328 CZ ARG A 23 -9.841 -11.630 -1.330 1.00 0.00 C ATOM 329 NH1 ARG A 23 -9.155 -11.727 -0.197 1.00 0.00 N ATOM 330 NH2 ARG A 23 -10.818 -12.492 -1.582 1.00 0.00 N ATOM 0 H ARG A 23 -4.615 -7.968 0.503 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.276 -7.868 -0.759 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.764 -8.700 -2.506 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.122 -9.899 -1.401 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.916 -10.653 -3.093 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.083 -11.185 -1.432 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.634 -9.192 -1.053 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.583 -8.910 -2.782 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.102 -10.631 -3.069 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.404 -11.067 0.002 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.380 -12.462 0.474 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.349 -12.422 -2.450 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.038 -13.225 -0.908 1.00 0.00 H new ATOM 344 N GLY A 24 -6.787 -8.633 1.930 1.00 0.00 N ATOM 345 CA GLY A 24 -6.998 -9.339 3.169 1.00 0.00 C ATOM 346 C GLY A 24 -5.842 -9.166 4.139 1.00 0.00 C ATOM 347 O GLY A 24 -5.619 -10.030 4.988 1.00 0.00 O ATOM 0 H GLY A 24 -6.745 -7.618 2.020 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.916 -8.982 3.635 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.138 -10.400 2.960 1.00 0.00 H new ATOM 351 N ALA A 25 -5.088 -8.062 4.025 1.00 0.00 N ATOM 352 CA ALA A 25 -3.955 -7.853 4.930 1.00 0.00 C ATOM 353 C ALA A 25 -3.552 -6.375 5.021 1.00 0.00 C ATOM 354 O ALA A 25 -4.355 -5.486 4.737 1.00 0.00 O ATOM 355 CB ALA A 25 -2.778 -8.700 4.474 1.00 0.00 C ATOM 0 H ALA A 25 -5.237 -7.323 3.337 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.262 -8.160 5.930 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.935 -8.544 5.147 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.061 -9.752 4.485 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.492 -8.411 3.462 1.00 0.00 H new ATOM 361 N ALA A 26 -2.299 -6.120 5.423 1.00 0.00 N ATOM 362 CA ALA A 26 -1.790 -4.754 5.555 1.00 0.00 C ATOM 363 C ALA A 26 -0.268 -4.740 5.424 1.00 0.00 C ATOM 364 O ALA A 26 0.347 -5.784 5.222 1.00 0.00 O ATOM 365 CB ALA A 26 -2.218 -4.163 6.892 1.00 0.00 C ATOM 0 H ALA A 26 -1.622 -6.844 5.662 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.209 -4.143 4.755 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.834 -3.147 6.980 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.306 -4.146 6.951 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.820 -4.773 7.703 1.00 0.00 H new ATOM 371 N PRO A 27 0.364 -3.558 5.521 1.00 0.00 N ATOM 372 CA PRO A 27 1.812 -3.425 5.399 1.00 0.00 C ATOM 373 C PRO A 27 2.539 -3.522 6.735 1.00 0.00 C ATOM 374 O PRO A 27 2.092 -2.961 7.736 1.00 0.00 O ATOM 375 CB PRO A 27 1.950 -2.021 4.823 1.00 0.00 C ATOM 376 CG PRO A 27 0.821 -1.253 5.434 1.00 0.00 C ATOM 377 CD PRO A 27 -0.278 -2.249 5.736 1.00 0.00 C ATOM 0 HA PRO A 27 2.252 -4.219 4.796 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.914 -1.580 5.078 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.881 -2.030 3.735 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.145 -0.749 6.344 1.00 0.00 H new ATOM 0 HG3 PRO A 27 0.465 -0.481 4.751 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.642 -2.145 6.758 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.135 -2.111 5.077 1.00 0.00 H new ATOM 385 N LEU A 28 3.670 -4.226 6.744 1.00 0.00 N ATOM 386 CA LEU A 28 4.461 -4.376 7.967 1.00 0.00 C ATOM 387 C LEU A 28 5.758 -3.559 7.895 1.00 0.00 C ATOM 388 O LEU A 28 6.855 -4.118 7.904 1.00 0.00 O ATOM 389 CB LEU A 28 4.781 -5.855 8.216 1.00 0.00 C ATOM 390 CG LEU A 28 4.119 -6.458 9.456 1.00 0.00 C ATOM 391 CD1 LEU A 28 3.812 -7.930 9.236 1.00 0.00 C ATOM 392 CD2 LEU A 28 5.009 -6.274 10.676 1.00 0.00 C ATOM 0 H LEU A 28 4.057 -4.698 5.927 1.00 0.00 H new ATOM 0 HA LEU A 28 3.868 -3.995 8.798 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.474 -6.430 7.342 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.861 -5.967 8.308 1.00 0.00 H new ATOM 0 HG LEU A 28 3.179 -5.935 9.633 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.341 -8.341 10.129 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.136 -8.038 8.388 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.738 -8.468 9.033 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.523 -6.709 11.550 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.965 -6.771 10.508 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.178 -5.211 10.846 1.00 0.00 H new ATOM 404 N PRO A 29 5.651 -2.217 7.830 1.00 0.00 N ATOM 405 CA PRO A 29 6.822 -1.332 7.766 1.00 0.00 C ATOM 406 C PRO A 29 7.563 -1.267 9.099 1.00 0.00 C ATOM 407 O PRO A 29 7.379 -2.127 9.960 1.00 0.00 O ATOM 408 CB PRO A 29 6.211 0.029 7.426 1.00 0.00 C ATOM 409 CG PRO A 29 4.838 -0.031 7.994 1.00 0.00 C ATOM 410 CD PRO A 29 4.387 -1.454 7.819 1.00 0.00 C ATOM 0 HA PRO A 29 7.562 -1.675 7.043 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.787 0.844 7.864 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.189 0.197 6.349 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.837 0.253 9.046 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.170 0.658 7.477 1.00 0.00 H new ATOM 0 HD2 PRO A 29 3.722 -1.767 8.624 1.00 0.00 H new ATOM 0 HD3 PRO A 29 3.843 -1.591 6.885 1.00 0.00 H new ATOM 418 N SER A 30 8.391 -0.239 9.272 1.00 0.00 N ATOM 419 CA SER A 30 9.140 -0.069 10.510 1.00 0.00 C ATOM 420 C SER A 30 8.406 0.913 11.434 1.00 0.00 C ATOM 421 O SER A 30 8.116 0.578 12.582 1.00 0.00 O ATOM 422 CB SER A 30 10.548 0.450 10.211 1.00 0.00 C ATOM 423 OG SER A 30 10.584 1.144 8.976 1.00 0.00 O ATOM 0 H SER A 30 8.558 0.485 8.573 1.00 0.00 H new ATOM 0 HA SER A 30 9.221 -1.036 11.007 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.873 1.112 11.013 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.248 -0.385 10.183 1.00 0.00 H new ATOM 0 HG SER A 30 11.494 1.467 8.809 1.00 0.00 H new ATOM 429 N GLU A 31 8.102 2.134 10.941 1.00 0.00 N ATOM 430 CA GLU A 31 7.410 3.117 11.759 1.00 0.00 C ATOM 431 C GLU A 31 6.465 3.952 10.891 1.00 0.00 C ATOM 432 O GLU A 31 5.332 3.543 10.636 1.00 0.00 O ATOM 433 CB GLU A 31 8.428 4.010 12.482 1.00 0.00 C ATOM 434 CG GLU A 31 9.767 4.126 11.760 1.00 0.00 C ATOM 435 CD GLU A 31 10.938 4.217 12.719 1.00 0.00 C ATOM 436 OE1 GLU A 31 10.856 5.006 13.684 1.00 0.00 O ATOM 437 OE2 GLU A 31 11.938 3.499 12.505 1.00 0.00 O ATOM 0 H GLU A 31 8.326 2.445 9.996 1.00 0.00 H new ATOM 0 HA GLU A 31 6.814 2.601 12.512 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.003 5.006 12.602 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.599 3.614 13.483 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.901 3.262 11.109 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.756 5.009 11.120 1.00 0.00 H new ATOM 444 N GLY A 32 6.939 5.114 10.436 1.00 0.00 N ATOM 445 CA GLY A 32 6.112 5.994 9.590 1.00 0.00 C ATOM 446 C GLY A 32 4.662 6.048 10.040 1.00 0.00 C ATOM 447 O GLY A 32 4.337 5.671 11.166 1.00 0.00 O ATOM 0 H GLY A 32 7.875 5.468 10.632 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.530 7.001 9.603 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.155 5.644 8.558 1.00 0.00 H new ATOM 451 N GLU A 33 3.786 6.499 9.147 1.00 0.00 N ATOM 452 CA GLU A 33 2.358 6.573 9.448 1.00 0.00 C ATOM 453 C GLU A 33 1.551 6.264 8.175 1.00 0.00 C ATOM 454 O GLU A 33 2.149 6.043 7.121 1.00 0.00 O ATOM 455 CB GLU A 33 1.991 7.958 9.987 1.00 0.00 C ATOM 456 CG GLU A 33 2.559 9.102 9.164 1.00 0.00 C ATOM 457 CD GLU A 33 3.123 10.216 10.024 1.00 0.00 C ATOM 458 OE1 GLU A 33 4.319 10.145 10.378 1.00 0.00 O ATOM 459 OE2 GLU A 33 2.370 11.159 10.343 1.00 0.00 O ATOM 0 H GLU A 33 4.038 6.818 8.211 1.00 0.00 H new ATOM 0 HA GLU A 33 2.118 5.837 10.215 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.905 8.050 10.020 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.350 8.046 11.012 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.343 8.720 8.511 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.777 9.505 8.521 1.00 0.00 H new ATOM 466 N CYS A 34 0.204 6.250 8.241 1.00 0.00 N ATOM 467 CA CYS A 34 -0.602 5.960 7.048 1.00 0.00 C ATOM 468 C CYS A 34 -2.015 6.514 7.194 1.00 0.00 C ATOM 469 O CYS A 34 -2.362 7.099 8.220 1.00 0.00 O ATOM 470 CB CYS A 34 -0.675 4.446 6.787 1.00 0.00 C ATOM 471 SG CYS A 34 0.888 3.536 7.035 1.00 0.00 S ATOM 0 H CYS A 34 -0.334 6.432 9.088 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.115 6.445 6.202 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.434 4.017 7.442 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.011 4.286 5.762 1.00 0.00 H new ATOM 476 N ASN A 35 -2.827 6.324 6.156 1.00 0.00 N ATOM 477 CA ASN A 35 -4.210 6.806 6.164 1.00 0.00 C ATOM 478 C ASN A 35 -5.060 6.025 5.162 1.00 0.00 C ATOM 479 O ASN A 35 -4.575 5.631 4.101 1.00 0.00 O ATOM 480 CB ASN A 35 -4.252 8.297 5.828 1.00 0.00 C ATOM 481 CG ASN A 35 -3.778 9.163 6.979 1.00 0.00 C ATOM 482 OD1 ASN A 35 -4.381 8.976 8.147 1.00 0.00 O flip ATOM 483 ND2 ASN A 35 -2.881 9.991 6.820 1.00 0.00 N flip ATOM 0 H ASN A 35 -2.554 5.841 5.300 1.00 0.00 H new ATOM 0 HA ASN A 35 -4.619 6.653 7.163 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -3.630 8.487 4.954 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -5.271 8.578 5.561 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -2.445 10.101 5.904 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -2.574 10.567 7.604 1.00 0.00 H new ATOM 490 N PRO A 36 -6.345 5.789 5.484 1.00 0.00 N ATOM 491 CA PRO A 36 -7.257 5.050 4.602 1.00 0.00 C ATOM 492 C PRO A 36 -7.336 5.660 3.206 1.00 0.00 C ATOM 493 O PRO A 36 -7.446 6.877 3.055 1.00 0.00 O ATOM 494 CB PRO A 36 -8.612 5.161 5.308 1.00 0.00 C ATOM 495 CG PRO A 36 -8.279 5.417 6.737 1.00 0.00 C ATOM 496 CD PRO A 36 -7.009 6.220 6.728 1.00 0.00 C ATOM 0 HA PRO A 36 -6.925 4.023 4.448 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.210 5.971 4.890 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.193 4.245 5.195 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.082 5.962 7.233 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -8.146 4.482 7.280 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -7.210 7.291 6.726 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -6.395 6.012 7.605 1.00 0.00 H new ATOM 504 N HIS A 37 -7.281 4.807 2.187 1.00 0.00 N ATOM 505 CA HIS A 37 -7.346 5.263 0.798 1.00 0.00 C ATOM 506 C HIS A 37 -7.717 4.097 -0.116 1.00 0.00 C ATOM 507 O HIS A 37 -6.860 3.293 -0.475 1.00 0.00 O ATOM 508 CB HIS A 37 -5.999 5.863 0.377 1.00 0.00 C ATOM 509 CG HIS A 37 -6.026 6.515 -0.970 1.00 0.00 C ATOM 510 ND1 HIS A 37 -6.201 7.872 -1.145 1.00 0.00 N ATOM 511 CD2 HIS A 37 -5.895 5.990 -2.211 1.00 0.00 C ATOM 512 CE1 HIS A 37 -6.177 8.153 -2.436 1.00 0.00 C ATOM 513 NE2 HIS A 37 -5.992 7.030 -3.103 1.00 0.00 N ATOM 0 H HIS A 37 -7.192 3.797 2.295 1.00 0.00 H new ATOM 0 HA HIS A 37 -8.112 6.034 0.712 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.690 6.598 1.121 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -5.245 5.076 0.375 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -6.329 8.552 -0.395 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -5.743 4.949 -2.454 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -6.290 9.135 -2.871 1.00 0.00 H new ATOM 522 N PRO A 38 -9.008 3.983 -0.497 1.00 0.00 N ATOM 523 CA PRO A 38 -9.501 2.908 -1.356 1.00 0.00 C ATOM 524 C PRO A 38 -8.449 2.376 -2.329 1.00 0.00 C ATOM 525 O PRO A 38 -7.894 1.297 -2.116 1.00 0.00 O ATOM 526 CB PRO A 38 -10.655 3.590 -2.084 1.00 0.00 C ATOM 527 CG PRO A 38 -11.222 4.540 -1.075 1.00 0.00 C ATOM 528 CD PRO A 38 -10.102 4.895 -0.117 1.00 0.00 C ATOM 0 HA PRO A 38 -9.788 2.018 -0.795 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.308 4.116 -2.974 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.401 2.866 -2.412 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.609 5.434 -1.563 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -12.055 4.083 -0.541 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.805 5.939 -0.219 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -10.402 4.748 0.921 1.00 0.00 H new ATOM 536 N THR A 39 -8.169 3.133 -3.386 1.00 0.00 N ATOM 537 CA THR A 39 -7.170 2.720 -4.372 1.00 0.00 C ATOM 538 C THR A 39 -6.599 3.941 -5.100 1.00 0.00 C ATOM 539 O THR A 39 -6.725 5.065 -4.618 1.00 0.00 O ATOM 540 CB THR A 39 -7.787 1.746 -5.380 1.00 0.00 C ATOM 541 OG1 THR A 39 -9.036 1.265 -4.916 1.00 0.00 O ATOM 542 CG2 THR A 39 -6.910 0.545 -5.663 1.00 0.00 C ATOM 0 H THR A 39 -8.615 4.029 -3.583 1.00 0.00 H new ATOM 0 HA THR A 39 -6.358 2.215 -3.849 1.00 0.00 H new ATOM 0 HB THR A 39 -7.903 2.319 -6.300 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.413 0.646 -5.575 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.405 -0.105 -6.384 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.956 0.879 -6.070 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.737 -0.005 -4.738 1.00 0.00 H new ATOM 550 N ALA A 40 -5.968 3.724 -6.259 1.00 0.00 N ATOM 551 CA ALA A 40 -5.385 4.835 -7.023 1.00 0.00 C ATOM 552 C ALA A 40 -4.675 4.326 -8.274 1.00 0.00 C ATOM 553 O ALA A 40 -4.292 3.158 -8.347 1.00 0.00 O ATOM 554 CB ALA A 40 -4.407 5.614 -6.153 1.00 0.00 C ATOM 0 H ALA A 40 -5.848 2.805 -6.684 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.195 5.495 -7.333 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -3.981 6.435 -6.730 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -4.931 6.014 -5.285 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -3.608 4.951 -5.821 1.00 0.00 H new ATOM 560 N PRO A 41 -4.478 5.201 -9.273 1.00 0.00 N ATOM 561 CA PRO A 41 -3.800 4.833 -10.517 1.00 0.00 C ATOM 562 C PRO A 41 -2.291 4.697 -10.331 1.00 0.00 C ATOM 563 O PRO A 41 -1.607 4.105 -11.163 1.00 0.00 O ATOM 564 CB PRO A 41 -4.121 6.003 -11.447 1.00 0.00 C ATOM 565 CG PRO A 41 -4.300 7.167 -10.536 1.00 0.00 C ATOM 566 CD PRO A 41 -4.894 6.617 -9.266 1.00 0.00 C ATOM 0 HA PRO A 41 -4.129 3.865 -10.896 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.314 6.177 -12.159 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.023 5.812 -12.028 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.347 7.658 -10.340 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.957 7.913 -10.982 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.518 7.141 -8.388 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.979 6.716 -9.255 1.00 0.00 H new ATOM 574 N TRP A 42 -1.784 5.240 -9.227 1.00 0.00 N ATOM 575 CA TRP A 42 -0.356 5.177 -8.919 1.00 0.00 C ATOM 576 C TRP A 42 -0.031 3.879 -8.165 1.00 0.00 C ATOM 577 O TRP A 42 0.862 3.132 -8.581 1.00 0.00 O ATOM 578 CB TRP A 42 0.069 6.379 -8.074 1.00 0.00 C ATOM 579 CG TRP A 42 1.517 6.330 -7.698 1.00 0.00 C ATOM 580 CD1 TRP A 42 2.585 6.433 -8.542 1.00 0.00 C ATOM 581 CD2 TRP A 42 2.058 6.147 -6.385 1.00 0.00 C ATOM 582 NE1 TRP A 42 3.757 6.324 -7.834 1.00 0.00 N ATOM 583 CE2 TRP A 42 3.459 6.149 -6.508 1.00 0.00 C ATOM 584 CE3 TRP A 42 1.494 5.984 -5.116 1.00 0.00 C ATOM 585 CZ2 TRP A 42 4.301 5.992 -5.413 1.00 0.00 C ATOM 586 CZ3 TRP A 42 2.337 5.830 -4.031 1.00 0.00 C ATOM 587 CH2 TRP A 42 3.724 5.834 -4.186 1.00 0.00 C ATOM 0 H TRP A 42 -2.342 5.730 -8.528 1.00 0.00 H new ATOM 0 HA TRP A 42 0.194 5.195 -9.860 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -0.129 7.297 -8.628 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -0.537 6.416 -7.169 1.00 0.00 H new ATOM 0 HD1 TRP A 42 2.518 6.579 -9.610 1.00 0.00 H new ATOM 0 HE1 TRP A 42 4.696 6.366 -8.231 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.422 5.979 -4.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 5.375 5.995 -5.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.914 5.704 -3.045 1.00 0.00 H new ATOM 0 HH2 TRP A 42 4.354 5.710 -3.317 1.00 0.00 H new ATOM 598 N CYS A 43 -0.769 3.586 -7.062 1.00 0.00 N ATOM 599 CA CYS A 43 -0.527 2.346 -6.310 1.00 0.00 C ATOM 600 C CYS A 43 -0.391 1.185 -7.304 1.00 0.00 C ATOM 601 O CYS A 43 0.638 0.512 -7.352 1.00 0.00 O ATOM 602 CB CYS A 43 -1.702 2.067 -5.374 1.00 0.00 C ATOM 603 SG CYS A 43 -1.217 1.620 -3.675 1.00 0.00 S ATOM 0 H CYS A 43 -1.512 4.177 -6.690 1.00 0.00 H new ATOM 0 HA CYS A 43 0.384 2.449 -5.721 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.340 2.950 -5.337 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.301 1.259 -5.793 1.00 0.00 H new ATOM 608 N ARG A 44 -1.436 0.977 -8.129 1.00 0.00 N ATOM 609 CA ARG A 44 -1.403 -0.083 -9.136 1.00 0.00 C ATOM 610 C ARG A 44 -0.355 0.237 -10.219 1.00 0.00 C ATOM 611 O ARG A 44 0.297 -0.676 -10.727 1.00 0.00 O ATOM 612 CB ARG A 44 -2.780 -0.231 -9.787 1.00 0.00 C ATOM 613 CG ARG A 44 -3.296 1.050 -10.422 1.00 0.00 C ATOM 614 CD ARG A 44 -2.972 1.106 -11.907 1.00 0.00 C ATOM 615 NE ARG A 44 -3.757 0.144 -12.676 1.00 0.00 N ATOM 616 CZ ARG A 44 -3.581 -0.086 -13.975 1.00 0.00 C ATOM 617 NH1 ARG A 44 -2.650 0.573 -14.653 1.00 0.00 N ATOM 618 NH2 ARG A 44 -4.338 -0.979 -14.599 1.00 0.00 N ATOM 0 H ARG A 44 -2.297 1.523 -8.114 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.132 -1.017 -8.644 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -2.730 -1.009 -10.549 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.494 -0.566 -9.035 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -4.375 1.118 -10.281 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.854 1.910 -9.919 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.163 2.112 -12.282 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -1.910 0.907 -12.054 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.482 -0.382 -12.189 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -2.064 1.260 -14.179 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -2.520 0.392 -15.648 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.055 -1.489 -14.083 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -4.203 -1.155 -15.595 1.00 0.00 H new ATOM 632 N GLU A 45 -0.181 1.533 -10.585 1.00 0.00 N ATOM 633 CA GLU A 45 0.809 1.893 -11.617 1.00 0.00 C ATOM 634 C GLU A 45 2.178 1.233 -11.353 1.00 0.00 C ATOM 635 O GLU A 45 2.899 0.944 -12.309 1.00 0.00 O ATOM 636 CB GLU A 45 0.989 3.410 -11.665 1.00 0.00 C ATOM 637 CG GLU A 45 0.430 4.051 -12.924 1.00 0.00 C ATOM 638 CD GLU A 45 0.263 5.552 -12.788 1.00 0.00 C ATOM 639 OE1 GLU A 45 1.274 6.242 -12.536 1.00 0.00 O ATOM 640 OE2 GLU A 45 -0.879 6.038 -12.932 1.00 0.00 O ATOM 0 H GLU A 45 -0.698 2.319 -10.192 1.00 0.00 H new ATOM 0 HA GLU A 45 0.429 1.529 -12.572 1.00 0.00 H new ATOM 0 HB2 GLU A 45 0.503 3.853 -10.796 1.00 0.00 H new ATOM 0 HB3 GLU A 45 2.051 3.644 -11.589 1.00 0.00 H new ATOM 0 HG2 GLU A 45 1.094 3.837 -13.762 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.535 3.601 -13.159 1.00 0.00 H new ATOM 647 N GLY A 46 2.564 0.987 -10.075 1.00 0.00 N ATOM 648 CA GLY A 46 3.879 0.361 -9.853 1.00 0.00 C ATOM 649 C GLY A 46 3.895 -0.646 -8.719 1.00 0.00 C ATOM 650 O GLY A 46 4.964 -1.006 -8.226 1.00 0.00 O ATOM 0 H GLY A 46 2.021 1.198 -9.238 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.194 -0.135 -10.771 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.611 1.141 -9.644 1.00 0.00 H new ATOM 654 N ALA A 47 2.723 -1.117 -8.310 1.00 0.00 N ATOM 655 CA ALA A 47 2.645 -2.104 -7.237 1.00 0.00 C ATOM 656 C ALA A 47 2.273 -3.475 -7.779 1.00 0.00 C ATOM 657 O ALA A 47 1.274 -4.069 -7.380 1.00 0.00 O ATOM 658 CB ALA A 47 1.663 -1.658 -6.167 1.00 0.00 C ATOM 0 H ALA A 47 1.823 -0.836 -8.699 1.00 0.00 H new ATOM 0 HA ALA A 47 3.632 -2.184 -6.781 1.00 0.00 H new ATOM 0 HB1 ALA A 47 1.620 -2.408 -5.377 1.00 0.00 H new ATOM 0 HB2 ALA A 47 1.990 -0.707 -5.747 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.673 -1.539 -6.608 1.00 0.00 H new ATOM 664 N VAL A 48 3.094 -3.974 -8.691 1.00 0.00 N ATOM 665 CA VAL A 48 2.862 -5.287 -9.286 1.00 0.00 C ATOM 666 C VAL A 48 3.630 -6.382 -8.536 1.00 0.00 C ATOM 667 O VAL A 48 4.041 -7.376 -9.135 1.00 0.00 O ATOM 668 CB VAL A 48 3.275 -5.304 -10.773 1.00 0.00 C ATOM 669 CG1 VAL A 48 4.776 -5.098 -10.920 1.00 0.00 C ATOM 670 CG2 VAL A 48 2.839 -6.602 -11.435 1.00 0.00 C ATOM 0 H VAL A 48 3.925 -3.494 -9.036 1.00 0.00 H new ATOM 0 HA VAL A 48 1.793 -5.488 -9.209 1.00 0.00 H new ATOM 0 HB VAL A 48 2.771 -4.479 -11.277 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.044 -5.114 -11.977 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.055 -4.136 -10.489 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.305 -5.896 -10.400 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.139 -6.595 -12.483 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.310 -7.445 -10.929 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.755 -6.698 -11.369 1.00 0.00 H new ATOM 680 N GLU A 49 3.828 -6.202 -7.225 1.00 0.00 N ATOM 681 CA GLU A 49 4.556 -7.195 -6.427 1.00 0.00 C ATOM 682 C GLU A 49 4.358 -6.970 -4.925 1.00 0.00 C ATOM 683 O GLU A 49 4.712 -5.920 -4.392 1.00 0.00 O ATOM 684 CB GLU A 49 6.049 -7.162 -6.779 1.00 0.00 C ATOM 685 CG GLU A 49 6.837 -6.086 -6.048 1.00 0.00 C ATOM 686 CD GLU A 49 6.426 -4.684 -6.453 1.00 0.00 C ATOM 687 OE1 GLU A 49 5.266 -4.304 -6.186 1.00 0.00 O ATOM 688 OE2 GLU A 49 7.264 -3.965 -7.037 1.00 0.00 O ATOM 0 H GLU A 49 3.500 -5.391 -6.701 1.00 0.00 H new ATOM 0 HA GLU A 49 4.152 -8.178 -6.668 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.486 -8.134 -6.552 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.155 -7.008 -7.853 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.697 -6.205 -4.974 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.900 -6.221 -6.248 1.00 0.00 H new ATOM 695 N TRP A 50 3.791 -7.979 -4.265 1.00 0.00 N ATOM 696 CA TRP A 50 3.521 -7.951 -2.794 1.00 0.00 C ATOM 697 C TRP A 50 2.391 -8.903 -2.424 1.00 0.00 C ATOM 698 O TRP A 50 2.021 -9.037 -1.258 1.00 0.00 O ATOM 699 CB TRP A 50 3.151 -6.551 -2.312 1.00 0.00 C ATOM 700 CG TRP A 50 3.459 -6.321 -0.864 1.00 0.00 C ATOM 701 CD1 TRP A 50 4.535 -6.784 -0.164 1.00 0.00 C ATOM 702 CD2 TRP A 50 2.666 -5.578 0.064 1.00 0.00 C ATOM 703 NE1 TRP A 50 4.457 -6.371 1.145 1.00 0.00 N ATOM 704 CE2 TRP A 50 3.315 -5.629 1.308 1.00 0.00 C ATOM 705 CE3 TRP A 50 1.469 -4.873 -0.043 1.00 0.00 C ATOM 706 CZ2 TRP A 50 2.800 -5.000 2.439 1.00 0.00 C ATOM 707 CZ3 TRP A 50 0.955 -4.252 1.073 1.00 0.00 C ATOM 708 CH2 TRP A 50 1.618 -4.318 2.301 1.00 0.00 C ATOM 0 H TRP A 50 3.499 -8.846 -4.717 1.00 0.00 H new ATOM 0 HA TRP A 50 4.444 -8.265 -2.306 1.00 0.00 H new ATOM 0 HB2 TRP A 50 3.687 -5.815 -2.911 1.00 0.00 H new ATOM 0 HB3 TRP A 50 2.087 -6.386 -2.480 1.00 0.00 H new ATOM 0 HD1 TRP A 50 5.331 -7.386 -0.577 1.00 0.00 H new ATOM 0 HE1 TRP A 50 5.137 -6.582 1.875 1.00 0.00 H new ATOM 0 HE3 TRP A 50 0.951 -4.814 -0.989 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 3.312 -5.047 3.389 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.026 -3.706 0.998 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.191 -3.822 3.160 1.00 0.00 H new ATOM 719 N VAL A 51 1.859 -9.555 -3.435 1.00 0.00 N ATOM 720 CA VAL A 51 0.766 -10.514 -3.279 1.00 0.00 C ATOM 721 C VAL A 51 1.034 -11.560 -2.190 1.00 0.00 C ATOM 722 O VAL A 51 0.092 -12.033 -1.561 1.00 0.00 O ATOM 723 CB VAL A 51 0.482 -11.238 -4.616 1.00 0.00 C ATOM 724 CG1 VAL A 51 -0.192 -10.293 -5.599 1.00 0.00 C ATOM 725 CG2 VAL A 51 1.757 -11.809 -5.217 1.00 0.00 C ATOM 0 H VAL A 51 2.169 -9.440 -4.400 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.103 -9.932 -2.972 1.00 0.00 H new ATOM 0 HB VAL A 51 -0.192 -12.069 -4.410 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.385 -10.818 -6.535 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -1.135 -9.942 -5.179 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.460 -9.440 -5.789 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.524 -12.311 -6.156 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.465 -11.001 -5.404 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.198 -12.524 -4.523 1.00 0.00 H new ATOM 735 N PRO A 52 2.299 -11.971 -1.953 1.00 0.00 N ATOM 736 CA PRO A 52 2.608 -12.994 -0.949 1.00 0.00 C ATOM 737 C PRO A 52 2.582 -12.496 0.502 1.00 0.00 C ATOM 738 O PRO A 52 3.593 -12.571 1.201 1.00 0.00 O ATOM 739 CB PRO A 52 4.030 -13.458 -1.324 1.00 0.00 C ATOM 740 CG PRO A 52 4.363 -12.767 -2.607 1.00 0.00 C ATOM 741 CD PRO A 52 3.520 -11.529 -2.638 1.00 0.00 C ATOM 0 HA PRO A 52 1.852 -13.779 -0.968 1.00 0.00 H new ATOM 0 HB2 PRO A 52 4.744 -13.197 -0.543 1.00 0.00 H new ATOM 0 HB3 PRO A 52 4.069 -14.541 -1.442 1.00 0.00 H new ATOM 0 HG2 PRO A 52 5.423 -12.519 -2.653 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.148 -13.407 -3.463 1.00 0.00 H new ATOM 0 HD2 PRO A 52 3.999 -10.697 -2.122 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.319 -11.198 -3.657 1.00 0.00 H new ATOM 749 N TYR A 53 1.421 -12.040 0.981 1.00 0.00 N ATOM 750 CA TYR A 53 1.309 -11.607 2.371 1.00 0.00 C ATOM 751 C TYR A 53 0.523 -12.672 3.134 1.00 0.00 C ATOM 752 O TYR A 53 -0.638 -12.933 2.825 1.00 0.00 O ATOM 753 CB TYR A 53 0.628 -10.233 2.468 1.00 0.00 C ATOM 754 CG TYR A 53 1.134 -9.362 3.604 1.00 0.00 C ATOM 755 CD1 TYR A 53 2.360 -8.704 3.531 1.00 0.00 C ATOM 756 CD2 TYR A 53 0.373 -9.197 4.752 1.00 0.00 C ATOM 757 CE1 TYR A 53 2.805 -7.908 4.577 1.00 0.00 C ATOM 758 CE2 TYR A 53 0.811 -8.408 5.797 1.00 0.00 C ATOM 759 CZ TYR A 53 2.026 -7.766 5.704 1.00 0.00 C ATOM 760 OH TYR A 53 2.462 -6.979 6.744 1.00 0.00 O ATOM 0 H TYR A 53 0.562 -11.963 0.436 1.00 0.00 H new ATOM 0 HA TYR A 53 2.301 -11.495 2.809 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.772 -9.702 1.527 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.445 -10.380 2.589 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.972 -8.815 2.648 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.582 -9.696 4.830 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.757 -7.403 4.508 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.204 -8.295 6.683 1.00 0.00 H new ATOM 0 HH TYR A 53 1.940 -6.150 6.768 1.00 0.00 H new ATOM 770 N SER A 54 1.173 -13.308 4.109 1.00 0.00 N ATOM 771 CA SER A 54 0.529 -14.386 4.901 1.00 0.00 C ATOM 772 C SER A 54 -0.959 -14.085 5.157 1.00 0.00 C ATOM 773 O SER A 54 -1.821 -14.877 4.777 1.00 0.00 O ATOM 774 CB SER A 54 1.257 -14.557 6.236 1.00 0.00 C ATOM 775 OG SER A 54 1.177 -15.897 6.693 1.00 0.00 O ATOM 0 H SER A 54 2.136 -13.107 4.377 1.00 0.00 H new ATOM 0 HA SER A 54 0.594 -15.309 4.325 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.302 -14.270 6.123 1.00 0.00 H new ATOM 0 HB3 SER A 54 0.822 -13.889 6.979 1.00 0.00 H new ATOM 0 HG SER A 54 1.651 -15.980 7.547 1.00 0.00 H new ATOM 781 N THR A 55 -1.268 -12.945 5.800 1.00 0.00 N ATOM 782 CA THR A 55 -2.663 -12.591 6.079 1.00 0.00 C ATOM 783 C THR A 55 -3.470 -12.347 4.781 1.00 0.00 C ATOM 784 O THR A 55 -4.684 -12.557 4.784 1.00 0.00 O ATOM 785 CB THR A 55 -2.715 -11.337 6.956 1.00 0.00 C ATOM 786 OG1 THR A 55 -1.410 -10.856 7.228 1.00 0.00 O ATOM 787 CG2 THR A 55 -3.403 -11.567 8.283 1.00 0.00 C ATOM 0 H THR A 55 -0.581 -12.267 6.130 1.00 0.00 H new ATOM 0 HA THR A 55 -3.117 -13.433 6.602 1.00 0.00 H new ATOM 0 HB THR A 55 -3.291 -10.609 6.384 1.00 0.00 H new ATOM 0 HG1 THR A 55 -1.160 -10.189 6.555 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.406 -10.640 8.857 1.00 0.00 H new ATOM 0 HG22 THR A 55 -4.429 -11.890 8.109 1.00 0.00 H new ATOM 0 HG23 THR A 55 -2.870 -12.337 8.841 1.00 0.00 H new ATOM 795 N GLY A 56 -2.833 -11.890 3.669 1.00 0.00 N ATOM 796 CA GLY A 56 -3.624 -11.645 2.452 1.00 0.00 C ATOM 797 C GLY A 56 -2.769 -11.338 1.207 1.00 0.00 C ATOM 798 O GLY A 56 -1.534 -11.342 1.281 1.00 0.00 O ATOM 0 H GLY A 56 -1.834 -11.696 3.596 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.243 -12.519 2.250 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.301 -10.810 2.632 1.00 0.00 H new ATOM 802 N GLN A 57 -3.404 -11.077 0.041 1.00 0.00 N ATOM 803 CA GLN A 57 -2.631 -10.772 -1.170 1.00 0.00 C ATOM 804 C GLN A 57 -2.535 -9.264 -1.354 1.00 0.00 C ATOM 805 O GLN A 57 -3.550 -8.580 -1.368 1.00 0.00 O ATOM 806 CB GLN A 57 -3.281 -11.405 -2.402 1.00 0.00 C ATOM 807 CG GLN A 57 -2.298 -11.713 -3.521 1.00 0.00 C ATOM 808 CD GLN A 57 -2.992 -12.005 -4.837 1.00 0.00 C ATOM 809 OE1 GLN A 57 -3.996 -11.379 -5.175 1.00 0.00 O ATOM 810 NE2 GLN A 57 -2.458 -12.961 -5.588 1.00 0.00 N ATOM 0 H GLN A 57 -4.417 -11.072 -0.080 1.00 0.00 H new ATOM 0 HA GLN A 57 -1.630 -11.188 -1.056 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -3.781 -12.327 -2.105 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.051 -10.733 -2.781 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -1.622 -10.868 -3.650 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -1.687 -12.570 -3.238 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -1.625 -13.455 -5.269 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.881 -13.202 -6.484 1.00 0.00 H new ATOM 819 N CYS A 58 -1.324 -8.721 -1.455 1.00 0.00 N ATOM 820 CA CYS A 58 -1.205 -7.267 -1.587 1.00 0.00 C ATOM 821 C CYS A 58 -0.268 -6.809 -2.727 1.00 0.00 C ATOM 822 O CYS A 58 0.207 -7.624 -3.520 1.00 0.00 O ATOM 823 CB CYS A 58 -0.727 -6.686 -0.255 1.00 0.00 C ATOM 824 SG CYS A 58 -1.573 -7.352 1.215 1.00 0.00 S ATOM 0 H CYS A 58 -0.444 -9.237 -1.449 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.194 -6.893 -1.850 1.00 0.00 H new ATOM 0 HB2 CYS A 58 0.343 -6.871 -0.157 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -0.863 -5.605 -0.276 1.00 0.00 H new ATOM 829 N ARG A 59 -0.009 -5.476 -2.795 1.00 0.00 N ATOM 830 CA ARG A 59 0.862 -4.884 -3.824 1.00 0.00 C ATOM 831 C ARG A 59 1.536 -3.625 -3.260 1.00 0.00 C ATOM 832 O ARG A 59 0.870 -2.808 -2.621 1.00 0.00 O ATOM 833 CB ARG A 59 0.044 -4.533 -5.071 1.00 0.00 C ATOM 834 CG ARG A 59 -1.453 -4.439 -4.824 1.00 0.00 C ATOM 835 CD ARG A 59 -2.226 -4.297 -6.124 1.00 0.00 C ATOM 836 NE ARG A 59 -2.124 -5.495 -6.954 1.00 0.00 N ATOM 837 CZ ARG A 59 -2.957 -5.779 -7.953 1.00 0.00 C ATOM 838 NH1 ARG A 59 -3.953 -4.954 -8.250 1.00 0.00 N ATOM 839 NH2 ARG A 59 -2.794 -6.891 -8.657 1.00 0.00 N ATOM 0 H ARG A 59 -0.397 -4.795 -2.142 1.00 0.00 H new ATOM 0 HA ARG A 59 1.628 -5.606 -4.106 1.00 0.00 H new ATOM 0 HB2 ARG A 59 0.397 -3.581 -5.468 1.00 0.00 H new ATOM 0 HB3 ARG A 59 0.229 -5.286 -5.837 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.792 -5.329 -4.294 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.663 -3.585 -4.180 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -3.274 -4.097 -5.903 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -1.848 -3.438 -6.679 1.00 0.00 H new ATOM 0 HE ARG A 59 -1.370 -6.153 -6.756 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -4.083 -4.097 -7.712 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -4.588 -5.176 -9.016 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -2.030 -7.529 -8.433 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -3.432 -7.108 -9.422 1.00 0.00 H new ATOM 853 N THR A 60 2.856 -3.484 -3.462 1.00 0.00 N ATOM 854 CA THR A 60 3.594 -2.330 -2.914 1.00 0.00 C ATOM 855 C THR A 60 4.230 -1.428 -3.973 1.00 0.00 C ATOM 856 O THR A 60 4.690 -1.888 -5.016 1.00 0.00 O ATOM 857 CB THR A 60 4.693 -2.825 -1.972 1.00 0.00 C ATOM 858 OG1 THR A 60 4.138 -3.589 -0.924 1.00 0.00 O ATOM 859 CG2 THR A 60 5.499 -1.706 -1.344 1.00 0.00 C ATOM 0 H THR A 60 3.428 -4.142 -3.991 1.00 0.00 H new ATOM 0 HA THR A 60 2.853 -1.727 -2.390 1.00 0.00 H new ATOM 0 HB THR A 60 5.359 -3.423 -2.594 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.915 -4.484 -1.254 1.00 0.00 H new ATOM 0 HG21 THR A 60 6.260 -2.129 -0.688 1.00 0.00 H new ATOM 0 HG22 THR A 60 5.980 -1.120 -2.127 1.00 0.00 H new ATOM 0 HG23 THR A 60 4.838 -1.062 -0.764 1.00 0.00 H new ATOM 867 N THR A 61 4.295 -0.133 -3.644 1.00 0.00 N ATOM 868 CA THR A 61 4.925 0.873 -4.514 1.00 0.00 C ATOM 869 C THR A 61 5.482 2.033 -3.655 1.00 0.00 C ATOM 870 O THR A 61 5.242 2.062 -2.445 1.00 0.00 O ATOM 871 CB THR A 61 3.934 1.434 -5.539 1.00 0.00 C ATOM 872 OG1 THR A 61 4.483 2.561 -6.197 1.00 0.00 O ATOM 873 CG2 THR A 61 2.618 1.860 -4.934 1.00 0.00 C ATOM 0 H THR A 61 3.917 0.247 -2.776 1.00 0.00 H new ATOM 0 HA THR A 61 5.735 0.383 -5.055 1.00 0.00 H new ATOM 0 HB THR A 61 3.747 0.616 -6.234 1.00 0.00 H new ATOM 0 HG1 THR A 61 4.199 3.379 -5.738 1.00 0.00 H new ATOM 0 HG21 THR A 61 1.966 2.247 -5.717 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.143 1.003 -4.456 1.00 0.00 H new ATOM 0 HG23 THR A 61 2.794 2.638 -4.191 1.00 0.00 H new ATOM 881 N CYS A 62 6.207 3.002 -4.258 1.00 0.00 N ATOM 882 CA CYS A 62 6.755 4.124 -3.482 1.00 0.00 C ATOM 883 C CYS A 62 7.387 5.166 -4.402 1.00 0.00 C ATOM 884 O CYS A 62 7.738 4.871 -5.544 1.00 0.00 O ATOM 885 CB CYS A 62 7.807 3.611 -2.495 1.00 0.00 C ATOM 886 SG CYS A 62 7.639 4.265 -0.802 1.00 0.00 S ATOM 0 H CYS A 62 6.420 3.027 -5.255 1.00 0.00 H new ATOM 0 HA CYS A 62 5.936 4.592 -2.936 1.00 0.00 H new ATOM 0 HB2 CYS A 62 7.752 2.523 -2.458 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.797 3.867 -2.873 1.00 0.00 H new ATOM 891 N ILE A 63 7.537 6.381 -3.885 1.00 0.00 N ATOM 892 CA ILE A 63 8.138 7.479 -4.646 1.00 0.00 C ATOM 893 C ILE A 63 8.870 8.456 -3.731 1.00 0.00 C ATOM 894 O ILE A 63 8.513 8.617 -2.562 1.00 0.00 O ATOM 895 CB ILE A 63 7.087 8.275 -5.448 1.00 0.00 C ATOM 896 CG1 ILE A 63 5.849 8.536 -4.580 1.00 0.00 C ATOM 897 CG2 ILE A 63 6.731 7.549 -6.741 1.00 0.00 C ATOM 898 CD1 ILE A 63 4.649 9.051 -5.349 1.00 0.00 C ATOM 0 H ILE A 63 7.251 6.634 -2.939 1.00 0.00 H new ATOM 0 HA ILE A 63 8.841 7.011 -5.335 1.00 0.00 H new ATOM 0 HB ILE A 63 7.509 9.240 -5.727 1.00 0.00 H new ATOM 0 HG12 ILE A 63 5.572 7.611 -4.074 1.00 0.00 H new ATOM 0 HG13 ILE A 63 6.108 9.258 -3.806 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.989 8.128 -7.291 1.00 0.00 H new ATOM 0 HG22 ILE A 63 7.626 7.434 -7.352 1.00 0.00 H new ATOM 0 HG23 ILE A 63 6.323 6.566 -6.506 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.817 9.209 -4.662 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.904 9.994 -5.833 1.00 0.00 H new ATOM 0 HD13 ILE A 63 4.361 8.321 -6.105 1.00 0.00 H new ATOM 910 N PRO A 64 9.907 9.131 -4.260 1.00 0.00 N ATOM 911 CA PRO A 64 10.694 10.102 -3.510 1.00 0.00 C ATOM 912 C PRO A 64 10.129 11.515 -3.622 1.00 0.00 C ATOM 913 O PRO A 64 10.444 12.245 -4.562 1.00 0.00 O ATOM 914 CB PRO A 64 12.049 10.014 -4.200 1.00 0.00 C ATOM 915 CG PRO A 64 11.723 9.733 -5.631 1.00 0.00 C ATOM 916 CD PRO A 64 10.397 9.003 -5.645 1.00 0.00 C ATOM 0 HA PRO A 64 10.715 9.894 -2.440 1.00 0.00 H new ATOM 0 HB2 PRO A 64 12.609 10.944 -4.096 1.00 0.00 H new ATOM 0 HB3 PRO A 64 12.663 9.222 -3.770 1.00 0.00 H new ATOM 0 HG2 PRO A 64 11.660 10.659 -6.202 1.00 0.00 H new ATOM 0 HG3 PRO A 64 12.502 9.127 -6.093 1.00 0.00 H new ATOM 0 HD2 PRO A 64 9.703 9.449 -6.357 1.00 0.00 H new ATOM 0 HD3 PRO A 64 10.519 7.958 -5.931 1.00 0.00 H new ATOM 924 N TYR A 65 9.293 11.897 -2.662 1.00 0.00 N ATOM 925 CA TYR A 65 8.689 13.221 -2.660 1.00 0.00 C ATOM 926 C TYR A 65 9.432 14.147 -1.696 1.00 0.00 C ATOM 927 O TYR A 65 10.644 14.025 -1.517 1.00 0.00 O ATOM 928 CB TYR A 65 7.197 13.113 -2.300 1.00 0.00 C ATOM 929 CG TYR A 65 6.906 12.913 -0.822 1.00 0.00 C ATOM 930 CD1 TYR A 65 7.845 12.346 0.035 1.00 0.00 C ATOM 931 CD2 TYR A 65 5.681 13.295 -0.287 1.00 0.00 C ATOM 932 CE1 TYR A 65 7.569 12.167 1.378 1.00 0.00 C ATOM 933 CE2 TYR A 65 5.400 13.120 1.054 1.00 0.00 C ATOM 934 CZ TYR A 65 6.347 12.556 1.882 1.00 0.00 C ATOM 935 OH TYR A 65 6.070 12.380 3.218 1.00 0.00 O ATOM 0 H TYR A 65 9.019 11.307 -1.876 1.00 0.00 H new ATOM 0 HA TYR A 65 8.769 13.654 -3.657 1.00 0.00 H new ATOM 0 HB2 TYR A 65 6.691 14.019 -2.635 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.764 12.282 -2.856 1.00 0.00 H new ATOM 0 HD1 TYR A 65 8.805 12.041 -0.355 1.00 0.00 H new ATOM 0 HD2 TYR A 65 4.935 13.737 -0.932 1.00 0.00 H new ATOM 0 HE1 TYR A 65 8.308 11.724 2.029 1.00 0.00 H new ATOM 0 HE2 TYR A 65 4.443 13.424 1.452 1.00 0.00 H new ATOM 0 HH TYR A 65 5.167 12.708 3.411 1.00 0.00 H new ATOM 945 N VAL A 66 8.704 15.068 -1.081 1.00 0.00 N ATOM 946 CA VAL A 66 9.300 16.012 -0.137 1.00 0.00 C ATOM 947 C VAL A 66 9.119 15.537 1.300 1.00 0.00 C ATOM 948 O VAL A 66 8.009 15.211 1.722 1.00 0.00 O ATOM 949 CB VAL A 66 8.682 17.415 -0.282 1.00 0.00 C ATOM 950 CG1 VAL A 66 9.459 18.430 0.542 1.00 0.00 C ATOM 951 CG2 VAL A 66 8.634 17.830 -1.745 1.00 0.00 C ATOM 0 H VAL A 66 7.700 15.184 -1.216 1.00 0.00 H new ATOM 0 HA VAL A 66 10.364 16.065 -0.370 1.00 0.00 H new ATOM 0 HB VAL A 66 7.660 17.381 0.096 1.00 0.00 H new ATOM 0 HG11 VAL A 66 9.007 19.415 0.426 1.00 0.00 H new ATOM 0 HG12 VAL A 66 9.435 18.141 1.593 1.00 0.00 H new ATOM 0 HG13 VAL A 66 10.493 18.463 0.198 1.00 0.00 H new ATOM 0 HG21 VAL A 66 8.194 18.824 -1.827 1.00 0.00 H new ATOM 0 HG22 VAL A 66 9.645 17.846 -2.152 1.00 0.00 H new ATOM 0 HG23 VAL A 66 8.028 17.118 -2.306 1.00 0.00 H new ATOM 961 N GLU A 67 10.217 15.499 2.047 1.00 0.00 N ATOM 962 CA GLU A 67 10.181 15.063 3.438 1.00 0.00 C ATOM 963 C GLU A 67 10.440 16.232 4.382 1.00 0.00 C ATOM 964 O GLU A 67 9.464 16.745 4.970 1.00 0.00 O ATOM 965 CB GLU A 67 11.216 13.961 3.677 1.00 0.00 C ATOM 966 CG GLU A 67 12.568 14.248 3.043 1.00 0.00 C ATOM 967 CD GLU A 67 12.677 13.704 1.632 1.00 0.00 C ATOM 968 OE1 GLU A 67 11.960 12.733 1.313 1.00 0.00 O ATOM 969 OE2 GLU A 67 13.481 14.250 0.847 1.00 0.00 O ATOM 970 OXT GLU A 67 11.616 16.626 4.527 1.00 0.00 O ATOM 0 H GLU A 67 11.143 15.765 1.712 1.00 0.00 H new ATOM 0 HA GLU A 67 9.186 14.668 3.642 1.00 0.00 H new ATOM 0 HB2 GLU A 67 11.349 13.825 4.750 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.831 13.021 3.282 1.00 0.00 H new ATOM 0 HG2 GLU A 67 12.737 15.325 3.027 1.00 0.00 H new ATOM 0 HG3 GLU A 67 13.354 13.811 3.659 1.00 0.00 H new TER 977 GLU A 67