USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 336 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 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= -1.23! USER MOD Single : A 5 GLN : amide:sc= -0.963 X(o=-0.96,f=-0.63) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 10 ASN : amide:sc= -0.0279 K(o=-0.028,f=-1.2!) USER MOD Single : A 15 SER OG : rot -66:sc= -2.49! USER MOD Single : A 16 TYR OH : rot 180:sc= -0.0604 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.00704 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 14:sc= 0.658! USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.419 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 13.478 -13.299 -5.050 1.00 0.00 N ATOM 2 CA TYR A 1 12.358 -12.317 -5.050 1.00 0.00 C ATOM 3 C TYR A 1 11.337 -12.709 -3.978 1.00 0.00 C ATOM 4 O TYR A 1 10.701 -13.741 -4.062 1.00 0.00 O ATOM 5 CB TYR A 1 11.681 -12.314 -6.422 1.00 0.00 C ATOM 6 CG TYR A 1 11.989 -11.017 -7.133 1.00 0.00 C ATOM 7 CD1 TYR A 1 13.156 -10.897 -7.896 1.00 0.00 C ATOM 8 CD2 TYR A 1 11.104 -9.936 -7.031 1.00 0.00 C ATOM 9 CE1 TYR A 1 13.439 -9.696 -8.557 1.00 0.00 C ATOM 10 CE2 TYR A 1 11.389 -8.735 -7.690 1.00 0.00 C ATOM 11 CZ TYR A 1 12.556 -8.615 -8.454 1.00 0.00 C ATOM 12 OH TYR A 1 12.837 -7.430 -9.105 1.00 0.00 O ATOM 0 H1 TYR A 1 14.172 -13.034 -5.778 1.00 0.00 H new ATOM 0 H2 TYR A 1 13.938 -13.301 -4.117 1.00 0.00 H new ATOM 0 H3 TYR A 1 13.107 -14.249 -5.255 1.00 0.00 H new ATOM 0 HA TYR A 1 12.747 -11.322 -4.836 1.00 0.00 H new ATOM 0 HB2 TYR A 1 12.033 -13.158 -7.015 1.00 0.00 H new ATOM 0 HB3 TYR A 1 10.603 -12.432 -6.308 1.00 0.00 H new ATOM 0 HD1 TYR A 1 13.838 -11.731 -7.975 1.00 0.00 H new ATOM 0 HD2 TYR A 1 10.202 -10.029 -6.444 1.00 0.00 H new ATOM 0 HE1 TYR A 1 14.339 -9.603 -9.147 1.00 0.00 H new ATOM 0 HE2 TYR A 1 10.708 -7.900 -7.609 1.00 0.00 H new ATOM 0 HH TYR A 1 12.122 -6.783 -8.930 1.00 0.00 H new ATOM 24 N SER A 2 11.176 -11.894 -2.972 1.00 0.00 N ATOM 25 CA SER A 2 10.196 -12.224 -1.898 1.00 0.00 C ATOM 26 C SER A 2 10.260 -11.161 -0.801 1.00 0.00 C ATOM 27 O SER A 2 10.480 -11.463 0.356 1.00 0.00 O ATOM 28 CB SER A 2 10.534 -13.591 -1.303 1.00 0.00 C ATOM 29 OG SER A 2 11.834 -13.979 -1.733 1.00 0.00 O ATOM 0 H SER A 2 11.679 -11.016 -2.847 1.00 0.00 H new ATOM 0 HA SER A 2 9.191 -12.248 -2.320 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.496 -13.547 -0.215 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.798 -14.330 -1.618 1.00 0.00 H new ATOM 0 HG SER A 2 12.056 -14.855 -1.353 1.00 0.00 H new ATOM 35 N ARG A 3 10.068 -9.918 -1.148 1.00 0.00 N ATOM 36 CA ARG A 3 10.118 -8.840 -0.119 1.00 0.00 C ATOM 37 C ARG A 3 9.107 -7.749 -0.471 1.00 0.00 C ATOM 38 O ARG A 3 9.398 -6.834 -1.215 1.00 0.00 O ATOM 39 CB ARG A 3 11.524 -8.238 -0.076 1.00 0.00 C ATOM 40 CG ARG A 3 12.000 -7.944 -1.500 1.00 0.00 C ATOM 41 CD ARG A 3 13.523 -7.814 -1.512 1.00 0.00 C ATOM 42 NE ARG A 3 13.912 -6.483 -0.970 1.00 0.00 N ATOM 43 CZ ARG A 3 14.259 -5.523 -1.785 1.00 0.00 C ATOM 44 NH1 ARG A 3 13.430 -5.116 -2.707 1.00 0.00 N ATOM 45 NH2 ARG A 3 15.436 -4.971 -1.679 1.00 0.00 N ATOM 0 H ARG A 3 9.879 -9.602 -2.099 1.00 0.00 H new ATOM 0 HA ARG A 3 9.873 -9.260 0.857 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.520 -7.321 0.514 1.00 0.00 H new ATOM 0 HB3 ARG A 3 12.211 -8.928 0.413 1.00 0.00 H new ATOM 0 HG2 ARG A 3 11.687 -8.744 -2.172 1.00 0.00 H new ATOM 0 HG3 ARG A 3 11.543 -7.024 -1.865 1.00 0.00 H new ATOM 0 HD2 ARG A 3 13.971 -8.607 -0.914 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.900 -7.929 -2.528 1.00 0.00 H new ATOM 0 HE ARG A 3 13.908 -6.321 0.037 1.00 0.00 H new ATOM 0 HH11 ARG A 3 12.510 -5.548 -2.792 1.00 0.00 H new ATOM 0 HH12 ARG A 3 13.702 -4.366 -3.343 1.00 0.00 H new ATOM 0 HH21 ARG A 3 16.086 -5.289 -0.960 1.00 0.00 H new ATOM 0 HH22 ARG A 3 15.707 -4.221 -2.315 1.00 0.00 H new ATOM 59 N CYS A 4 7.918 -7.833 0.064 1.00 0.00 N ATOM 60 CA CYS A 4 6.889 -6.798 -0.237 1.00 0.00 C ATOM 61 C CYS A 4 5.913 -6.692 0.937 1.00 0.00 C ATOM 62 O CYS A 4 5.756 -7.615 1.711 1.00 0.00 O ATOM 63 CB CYS A 4 6.124 -7.189 -1.505 1.00 0.00 C ATOM 64 SG CYS A 4 5.148 -8.678 -1.188 1.00 0.00 S ATOM 0 H CYS A 4 7.616 -8.574 0.696 1.00 0.00 H new ATOM 0 HA CYS A 4 7.377 -5.836 -0.391 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.471 -6.373 -1.814 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.822 -7.367 -2.323 1.00 0.00 H new ATOM 69 N GLN A 5 5.256 -5.574 1.076 1.00 0.00 N ATOM 70 CA GLN A 5 4.295 -5.405 2.204 1.00 0.00 C ATOM 71 C GLN A 5 3.402 -6.642 2.309 1.00 0.00 C ATOM 72 O GLN A 5 3.427 -7.514 1.462 1.00 0.00 O ATOM 73 CB GLN A 5 3.427 -4.170 1.950 1.00 0.00 C ATOM 74 CG GLN A 5 4.267 -2.907 2.142 1.00 0.00 C ATOM 75 CD GLN A 5 3.516 -1.925 3.043 1.00 0.00 C ATOM 76 OE1 GLN A 5 2.301 -1.922 3.079 1.00 0.00 O ATOM 77 NE2 GLN A 5 4.192 -1.085 3.780 1.00 0.00 N ATOM 0 H GLN A 5 5.343 -4.768 0.457 1.00 0.00 H new ATOM 0 HA GLN A 5 4.848 -5.279 3.135 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.021 -4.199 0.939 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.578 -4.162 2.634 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.229 -3.162 2.587 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.474 -2.445 1.177 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.212 -1.087 3.751 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.700 -0.427 4.385 1.00 0.00 H new ATOM 86 N LEU A 6 2.610 -6.725 3.343 1.00 0.00 N ATOM 87 CA LEU A 6 1.714 -7.902 3.509 1.00 0.00 C ATOM 88 C LEU A 6 0.268 -7.488 3.223 1.00 0.00 C ATOM 89 O LEU A 6 -0.043 -6.318 3.129 1.00 0.00 O ATOM 90 CB LEU A 6 1.818 -8.419 4.947 1.00 0.00 C ATOM 91 CG LEU A 6 1.842 -9.948 4.943 1.00 0.00 C ATOM 92 CD1 LEU A 6 3.289 -10.435 5.036 1.00 0.00 C ATOM 93 CD2 LEU A 6 1.052 -10.471 6.145 1.00 0.00 C ATOM 0 H LEU A 6 2.546 -6.025 4.082 1.00 0.00 H new ATOM 0 HA LEU A 6 2.012 -8.687 2.814 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.722 -8.032 5.418 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.973 -8.060 5.535 1.00 0.00 H new ATOM 0 HG LEU A 6 1.392 -10.317 4.021 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.307 -11.525 5.033 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.854 -10.061 4.183 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.738 -10.067 5.959 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.068 -11.561 6.144 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.504 -10.102 7.066 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.021 -10.123 6.082 1.00 0.00 H new ATOM 105 N GLN A 7 -0.615 -8.437 3.086 1.00 0.00 N ATOM 106 CA GLN A 7 -2.037 -8.095 2.808 1.00 0.00 C ATOM 107 C GLN A 7 -2.684 -7.546 4.081 1.00 0.00 C ATOM 108 O GLN A 7 -2.316 -7.910 5.182 1.00 0.00 O ATOM 109 CB GLN A 7 -2.786 -9.351 2.355 1.00 0.00 C ATOM 110 CG GLN A 7 -4.214 -8.974 1.952 1.00 0.00 C ATOM 111 CD GLN A 7 -5.150 -10.149 2.232 1.00 0.00 C ATOM 112 OE1 GLN A 7 -5.597 -10.818 1.319 1.00 0.00 O ATOM 113 NE2 GLN A 7 -5.471 -10.433 3.464 1.00 0.00 N ATOM 0 H GLN A 7 -0.413 -9.435 3.155 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.084 -7.342 2.021 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.269 -9.813 1.514 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.805 -10.086 3.160 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.540 -8.095 2.508 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.248 -8.713 0.894 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.097 -9.873 4.230 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.096 -11.215 3.661 1.00 0.00 H new ATOM 122 N GLY A 8 -3.644 -6.672 3.944 1.00 0.00 N ATOM 123 CA GLY A 8 -4.307 -6.102 5.152 1.00 0.00 C ATOM 124 C GLY A 8 -3.269 -5.380 6.010 1.00 0.00 C ATOM 125 O GLY A 8 -2.976 -5.783 7.119 1.00 0.00 O ATOM 0 H GLY A 8 -3.997 -6.329 3.051 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.094 -5.409 4.855 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.782 -6.896 5.728 1.00 0.00 H new ATOM 129 N PHE A 9 -2.709 -4.313 5.509 1.00 0.00 N ATOM 130 CA PHE A 9 -1.687 -3.565 6.296 1.00 0.00 C ATOM 131 C PHE A 9 -1.741 -2.084 5.921 1.00 0.00 C ATOM 132 O PHE A 9 -2.714 -1.610 5.371 1.00 0.00 O ATOM 133 CB PHE A 9 -0.298 -4.125 5.982 1.00 0.00 C ATOM 134 CG PHE A 9 0.239 -4.851 7.194 1.00 0.00 C ATOM 135 CD1 PHE A 9 -0.044 -6.208 7.379 1.00 0.00 C ATOM 136 CD2 PHE A 9 1.022 -4.166 8.131 1.00 0.00 C ATOM 137 CE1 PHE A 9 0.452 -6.883 8.501 1.00 0.00 C ATOM 138 CE2 PHE A 9 1.521 -4.842 9.254 1.00 0.00 C ATOM 139 CZ PHE A 9 1.234 -6.199 9.439 1.00 0.00 C ATOM 0 H PHE A 9 -2.915 -3.926 4.588 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.891 -3.675 7.361 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.352 -4.805 5.132 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.377 -3.316 5.701 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.646 -6.736 6.655 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.242 -3.118 7.989 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.231 -7.931 8.643 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.127 -4.315 9.976 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.616 -6.719 10.305 1.00 0.00 H new ATOM 149 N ASN A 10 -0.706 -1.343 6.215 1.00 0.00 N ATOM 150 CA ASN A 10 -0.706 0.107 5.870 1.00 0.00 C ATOM 151 C ASN A 10 -0.294 0.285 4.407 1.00 0.00 C ATOM 152 O ASN A 10 0.279 -0.598 3.801 1.00 0.00 O ATOM 153 CB ASN A 10 0.287 0.845 6.770 1.00 0.00 C ATOM 154 CG ASN A 10 -0.402 1.235 8.078 1.00 0.00 C ATOM 155 OD1 ASN A 10 -1.430 0.687 8.424 1.00 0.00 O ATOM 156 ND2 ASN A 10 0.123 2.166 8.828 1.00 0.00 N ATOM 0 H ASN A 10 0.138 -1.679 6.679 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.706 0.514 6.018 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.149 0.210 6.976 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.661 1.735 6.264 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.330 2.432 9.702 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.986 2.627 8.539 1.00 0.00 H new ATOM 163 N CYS A 11 -0.582 1.423 3.835 1.00 0.00 N ATOM 164 CA CYS A 11 -0.207 1.657 2.413 1.00 0.00 C ATOM 165 C CYS A 11 -0.036 3.158 2.171 1.00 0.00 C ATOM 166 O CYS A 11 -0.540 3.977 2.913 1.00 0.00 O ATOM 167 CB CYS A 11 -1.307 1.118 1.497 1.00 0.00 C ATOM 168 SG CYS A 11 -0.861 1.422 -0.230 1.00 0.00 S ATOM 0 H CYS A 11 -1.060 2.200 4.292 1.00 0.00 H new ATOM 0 HA CYS A 11 0.730 1.143 2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.444 0.050 1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.256 1.601 1.729 1.00 0.00 H new ATOM 173 N VAL A 12 0.671 3.525 1.138 1.00 0.00 N ATOM 174 CA VAL A 12 0.871 4.973 0.851 1.00 0.00 C ATOM 175 C VAL A 12 0.266 5.307 -0.515 1.00 0.00 C ATOM 176 O VAL A 12 0.887 5.124 -1.542 1.00 0.00 O ATOM 177 CB VAL A 12 2.369 5.287 0.837 1.00 0.00 C ATOM 178 CG1 VAL A 12 2.574 6.796 0.685 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.997 4.817 2.152 1.00 0.00 C ATOM 0 H VAL A 12 1.118 2.886 0.481 1.00 0.00 H new ATOM 0 HA VAL A 12 0.383 5.570 1.622 1.00 0.00 H new ATOM 0 HB VAL A 12 2.842 4.772 0.001 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.641 7.019 0.675 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.124 7.132 -0.249 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.103 7.313 1.521 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.064 5.039 2.145 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.524 5.334 2.987 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.851 3.742 2.261 1.00 0.00 H new ATOM 189 N VAL A 13 -0.944 5.797 -0.534 1.00 0.00 N ATOM 190 CA VAL A 13 -1.590 6.139 -1.831 1.00 0.00 C ATOM 191 C VAL A 13 -0.772 7.222 -2.536 1.00 0.00 C ATOM 192 O VAL A 13 -0.782 7.333 -3.746 1.00 0.00 O ATOM 193 CB VAL A 13 -3.006 6.656 -1.575 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.880 5.514 -1.050 1.00 0.00 C ATOM 195 CG2 VAL A 13 -2.958 7.776 -0.534 1.00 0.00 C ATOM 0 H VAL A 13 -1.513 5.975 0.294 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.636 5.250 -2.460 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.426 7.039 -2.505 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.889 5.883 -0.868 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.914 4.713 -1.788 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.460 5.132 -0.120 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.967 8.146 -0.350 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.538 7.391 0.395 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.335 8.590 -0.904 1.00 0.00 H new ATOM 205 N ARG A 14 -0.062 8.022 -1.790 1.00 0.00 N ATOM 206 CA ARG A 14 0.755 9.097 -2.419 1.00 0.00 C ATOM 207 C ARG A 14 2.167 8.574 -2.682 1.00 0.00 C ATOM 208 O ARG A 14 2.480 8.119 -3.764 1.00 0.00 O ATOM 209 CB ARG A 14 0.823 10.303 -1.479 1.00 0.00 C ATOM 210 CG ARG A 14 -0.183 11.361 -1.934 1.00 0.00 C ATOM 211 CD ARG A 14 0.349 12.070 -3.181 1.00 0.00 C ATOM 212 NE ARG A 14 -0.778 12.341 -4.117 1.00 0.00 N ATOM 213 CZ ARG A 14 -0.634 13.213 -5.076 1.00 0.00 C ATOM 214 NH1 ARG A 14 0.093 12.922 -6.121 1.00 0.00 N ATOM 215 NH2 ARG A 14 -1.218 14.378 -4.993 1.00 0.00 N ATOM 0 H ARG A 14 -0.012 7.978 -0.772 1.00 0.00 H new ATOM 0 HA ARG A 14 0.297 9.398 -3.361 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.604 9.994 -0.457 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.830 10.720 -1.477 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.144 10.895 -2.150 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.352 12.084 -1.136 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.836 13.004 -2.901 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.102 11.452 -3.670 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.662 11.844 -4.008 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.549 12.012 -6.188 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.205 13.605 -6.871 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.787 14.606 -4.178 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.105 15.060 -5.743 1.00 0.00 H new ATOM 229 N SER A 15 3.023 8.632 -1.700 1.00 0.00 N ATOM 230 CA SER A 15 4.416 8.139 -1.894 1.00 0.00 C ATOM 231 C SER A 15 5.116 8.998 -2.947 1.00 0.00 C ATOM 232 O SER A 15 5.151 8.662 -4.115 1.00 0.00 O ATOM 233 CB SER A 15 4.379 6.683 -2.361 1.00 0.00 C ATOM 234 OG SER A 15 5.442 6.457 -3.275 1.00 0.00 O ATOM 0 H SER A 15 2.818 9.000 -0.771 1.00 0.00 H new ATOM 0 HA SER A 15 4.962 8.203 -0.953 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.470 6.012 -1.507 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.423 6.466 -2.837 1.00 0.00 H new ATOM 0 HG SER A 15 5.294 6.986 -4.086 1.00 0.00 H new ATOM 240 N TYR A 16 5.672 10.109 -2.547 1.00 0.00 N ATOM 241 CA TYR A 16 6.366 10.991 -3.525 1.00 0.00 C ATOM 242 C TYR A 16 7.748 10.418 -3.846 1.00 0.00 C ATOM 243 O TYR A 16 8.656 10.470 -3.038 1.00 0.00 O ATOM 244 CB TYR A 16 6.524 12.389 -2.925 1.00 0.00 C ATOM 245 CG TYR A 16 5.225 13.148 -3.063 1.00 0.00 C ATOM 246 CD1 TYR A 16 4.645 13.322 -4.323 1.00 0.00 C ATOM 247 CD2 TYR A 16 4.604 13.679 -1.925 1.00 0.00 C ATOM 248 CE1 TYR A 16 3.442 14.026 -4.449 1.00 0.00 C ATOM 249 CE2 TYR A 16 3.399 14.381 -2.050 1.00 0.00 C ATOM 250 CZ TYR A 16 2.819 14.556 -3.312 1.00 0.00 C ATOM 251 OH TYR A 16 1.632 15.250 -3.435 1.00 0.00 O ATOM 0 H TYR A 16 5.675 10.444 -1.583 1.00 0.00 H new ATOM 0 HA TYR A 16 5.777 11.049 -4.440 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.804 12.315 -1.874 1.00 0.00 H new ATOM 0 HB3 TYR A 16 7.326 12.925 -3.432 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.125 12.913 -5.200 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.054 13.547 -0.952 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.994 14.161 -5.423 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.917 14.787 -1.173 1.00 0.00 H new ATOM 0 HH TYR A 16 1.335 15.549 -2.550 1.00 0.00 H new ATOM 261 N GLY A 17 7.920 9.879 -5.020 1.00 0.00 N ATOM 262 CA GLY A 17 9.244 9.309 -5.395 1.00 0.00 C ATOM 263 C GLY A 17 9.368 7.883 -4.853 1.00 0.00 C ATOM 264 O GLY A 17 10.448 7.337 -4.763 1.00 0.00 O ATOM 0 H GLY A 17 7.199 9.808 -5.738 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.355 9.306 -6.479 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.044 9.931 -4.994 1.00 0.00 H new ATOM 268 N LEU A 18 8.270 7.277 -4.492 1.00 0.00 N ATOM 269 CA LEU A 18 8.332 5.887 -3.958 1.00 0.00 C ATOM 270 C LEU A 18 9.296 5.838 -2.770 1.00 0.00 C ATOM 271 O LEU A 18 10.336 5.214 -2.844 1.00 0.00 O ATOM 272 CB LEU A 18 8.831 4.940 -5.053 1.00 0.00 C ATOM 273 CG LEU A 18 7.990 5.128 -6.319 1.00 0.00 C ATOM 274 CD1 LEU A 18 8.899 5.529 -7.483 1.00 0.00 C ATOM 275 CD2 LEU A 18 7.281 3.815 -6.655 1.00 0.00 C ATOM 0 H LEU A 18 7.336 7.683 -4.543 1.00 0.00 H new ATOM 0 HA LEU A 18 7.337 5.580 -3.635 1.00 0.00 H new ATOM 0 HB2 LEU A 18 9.881 5.139 -5.269 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.766 3.907 -4.711 1.00 0.00 H new ATOM 0 HG LEU A 18 7.250 5.911 -6.152 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.300 5.663 -8.384 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.407 6.463 -7.243 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.639 4.747 -7.653 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.681 3.945 -7.556 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.022 3.034 -6.823 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.633 3.529 -5.826 1.00 0.00 H new ATOM 287 N PRO A 19 8.920 6.502 -1.705 1.00 0.00 N ATOM 288 CA PRO A 19 9.731 6.559 -0.478 1.00 0.00 C ATOM 289 C PRO A 19 9.582 5.263 0.326 1.00 0.00 C ATOM 290 O PRO A 19 10.369 4.974 1.206 1.00 0.00 O ATOM 291 CB PRO A 19 9.144 7.749 0.283 1.00 0.00 C ATOM 292 CG PRO A 19 7.707 7.947 -0.254 1.00 0.00 C ATOM 293 CD PRO A 19 7.653 7.257 -1.631 1.00 0.00 C ATOM 0 HA PRO A 19 10.798 6.669 -0.673 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.134 7.557 1.356 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.744 8.645 0.125 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.976 7.511 0.427 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.469 9.007 -0.342 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.790 6.596 -1.712 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.575 7.985 -2.439 1.00 0.00 H new ATOM 301 N THR A 20 8.580 4.482 0.032 1.00 0.00 N ATOM 302 CA THR A 20 8.383 3.207 0.780 1.00 0.00 C ATOM 303 C THR A 20 8.043 2.087 -0.204 1.00 0.00 C ATOM 304 O THR A 20 7.577 2.333 -1.299 1.00 0.00 O ATOM 305 CB THR A 20 7.238 3.374 1.781 1.00 0.00 C ATOM 306 OG1 THR A 20 7.523 4.462 2.649 1.00 0.00 O ATOM 307 CG2 THR A 20 7.081 2.092 2.600 1.00 0.00 C ATOM 0 H THR A 20 7.889 4.671 -0.694 1.00 0.00 H new ATOM 0 HA THR A 20 9.298 2.954 1.316 1.00 0.00 H new ATOM 0 HB THR A 20 6.312 3.573 1.242 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.789 4.570 3.289 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.265 2.213 3.312 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.860 1.259 1.933 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.006 1.889 3.139 1.00 0.00 H new ATOM 315 N ILE A 21 8.272 0.860 0.172 1.00 0.00 N ATOM 316 CA ILE A 21 7.959 -0.269 -0.748 1.00 0.00 C ATOM 317 C ILE A 21 6.449 -0.313 -1.006 1.00 0.00 C ATOM 318 O ILE A 21 5.663 -0.113 -0.099 1.00 0.00 O ATOM 319 CB ILE A 21 8.403 -1.589 -0.110 1.00 0.00 C ATOM 320 CG1 ILE A 21 9.896 -1.519 0.220 1.00 0.00 C ATOM 321 CG2 ILE A 21 8.152 -2.737 -1.087 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.260 -2.654 1.178 1.00 0.00 C ATOM 0 H ILE A 21 8.662 0.590 1.075 1.00 0.00 H new ATOM 0 HA ILE A 21 8.487 -0.125 -1.690 1.00 0.00 H new ATOM 0 HB ILE A 21 7.835 -1.759 0.805 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.485 -1.597 -0.694 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.135 -0.556 0.672 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.468 -3.676 -0.633 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.089 -2.788 -1.324 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.720 -2.567 -2.002 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.323 -2.605 1.413 1.00 0.00 H new ATOM 0 HD12 ILE A 21 9.680 -2.556 2.096 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.036 -3.612 0.709 1.00 0.00 H new ATOM 334 N PRO A 22 6.084 -0.574 -2.237 1.00 0.00 N ATOM 335 CA PRO A 22 4.671 -0.654 -2.644 1.00 0.00 C ATOM 336 C PRO A 22 4.071 -1.998 -2.224 1.00 0.00 C ATOM 337 O PRO A 22 4.704 -2.788 -1.551 1.00 0.00 O ATOM 338 CB PRO A 22 4.730 -0.534 -4.169 1.00 0.00 C ATOM 339 CG PRO A 22 6.157 -0.963 -4.585 1.00 0.00 C ATOM 340 CD PRO A 22 7.043 -0.818 -3.334 1.00 0.00 C ATOM 0 HA PRO A 22 4.047 0.113 -2.186 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.980 -1.171 -4.638 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.523 0.488 -4.487 1.00 0.00 H new ATOM 0 HG2 PRO A 22 6.162 -1.991 -4.946 1.00 0.00 H new ATOM 0 HG3 PRO A 22 6.528 -0.338 -5.397 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.631 -1.718 -3.156 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.747 0.007 -3.438 1.00 0.00 H new ATOM 348 N CYS A 23 2.857 -2.267 -2.619 1.00 0.00 N ATOM 349 CA CYS A 23 2.222 -3.561 -2.244 1.00 0.00 C ATOM 350 C CYS A 23 2.599 -4.628 -3.272 1.00 0.00 C ATOM 351 O CYS A 23 2.744 -4.348 -4.445 1.00 0.00 O ATOM 352 CB CYS A 23 0.703 -3.394 -2.214 1.00 0.00 C ATOM 353 SG CYS A 23 0.083 -3.800 -0.562 1.00 0.00 S ATOM 0 H CYS A 23 2.278 -1.647 -3.185 1.00 0.00 H new ATOM 0 HA CYS A 23 2.572 -3.866 -1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.434 -2.370 -2.473 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.240 -4.043 -2.957 1.00 0.00 H new ATOM 358 N CYS A 24 2.761 -5.850 -2.841 1.00 0.00 N ATOM 359 CA CYS A 24 3.129 -6.934 -3.797 1.00 0.00 C ATOM 360 C CYS A 24 2.280 -6.807 -5.064 1.00 0.00 C ATOM 361 O CYS A 24 1.316 -6.071 -5.106 1.00 0.00 O ATOM 362 CB CYS A 24 2.874 -8.295 -3.145 1.00 0.00 C ATOM 363 SG CYS A 24 4.437 -9.199 -3.005 1.00 0.00 S ATOM 0 H CYS A 24 2.655 -6.144 -1.870 1.00 0.00 H new ATOM 0 HA CYS A 24 4.184 -6.847 -4.058 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.430 -8.160 -2.159 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.162 -8.868 -3.740 1.00 0.00 H new ATOM 368 N ARG A 25 2.631 -7.521 -6.098 1.00 0.00 N ATOM 369 CA ARG A 25 1.847 -7.438 -7.362 1.00 0.00 C ATOM 370 C ARG A 25 0.433 -7.973 -7.124 1.00 0.00 C ATOM 371 O ARG A 25 0.226 -8.889 -6.352 1.00 0.00 O ATOM 372 CB ARG A 25 2.532 -8.278 -8.442 1.00 0.00 C ATOM 373 CG ARG A 25 1.694 -8.249 -9.721 1.00 0.00 C ATOM 374 CD ARG A 25 2.302 -9.200 -10.751 1.00 0.00 C ATOM 375 NE ARG A 25 1.333 -10.291 -11.056 1.00 0.00 N ATOM 376 CZ ARG A 25 1.755 -11.516 -11.200 1.00 0.00 C ATOM 377 NH1 ARG A 25 2.486 -12.069 -10.272 1.00 0.00 N ATOM 378 NH2 ARG A 25 1.447 -12.189 -12.275 1.00 0.00 N ATOM 0 H ARG A 25 3.427 -8.158 -6.122 1.00 0.00 H new ATOM 0 HA ARG A 25 1.793 -6.399 -7.687 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.531 -7.889 -8.640 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.652 -9.305 -8.097 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.667 -8.541 -9.502 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.658 -7.236 -10.122 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.551 -8.655 -11.662 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.231 -9.622 -10.368 1.00 0.00 H new ATOM 0 HE ARG A 25 0.340 -10.079 -11.152 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.728 -11.543 -9.432 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.816 -13.028 -10.386 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.877 -11.756 -13.002 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.777 -13.148 -12.389 1.00 0.00 H new ATOM 392 N GLY A 26 -0.543 -7.408 -7.779 1.00 0.00 N ATOM 393 CA GLY A 26 -1.944 -7.882 -7.591 1.00 0.00 C ATOM 394 C GLY A 26 -2.582 -7.149 -6.412 1.00 0.00 C ATOM 395 O GLY A 26 -3.784 -7.163 -6.236 1.00 0.00 O ATOM 0 H GLY A 26 -0.431 -6.637 -8.438 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.523 -7.705 -8.498 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.953 -8.957 -7.411 1.00 0.00 H new ATOM 399 N LEU A 27 -1.787 -6.506 -5.600 1.00 0.00 N ATOM 400 CA LEU A 27 -2.350 -5.772 -4.431 1.00 0.00 C ATOM 401 C LEU A 27 -2.678 -4.335 -4.839 1.00 0.00 C ATOM 402 O LEU A 27 -2.011 -3.747 -5.668 1.00 0.00 O ATOM 403 CB LEU A 27 -1.326 -5.759 -3.295 1.00 0.00 C ATOM 404 CG LEU A 27 -1.426 -7.060 -2.498 1.00 0.00 C ATOM 405 CD1 LEU A 27 -0.094 -7.808 -2.569 1.00 0.00 C ATOM 406 CD2 LEU A 27 -1.752 -6.740 -1.038 1.00 0.00 C ATOM 0 H LEU A 27 -0.773 -6.457 -5.696 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.259 -6.270 -4.094 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.320 -5.645 -3.700 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.505 -4.906 -2.641 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.215 -7.683 -2.920 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.167 -8.735 -2.000 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.140 -8.037 -3.609 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.696 -7.185 -2.148 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.823 -7.667 -0.469 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.963 -6.116 -0.617 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.702 -6.208 -0.985 1.00 0.00 H new ATOM 418 N THR A 28 -3.700 -3.763 -4.263 1.00 0.00 N ATOM 419 CA THR A 28 -4.067 -2.363 -4.617 1.00 0.00 C ATOM 420 C THR A 28 -4.039 -1.499 -3.355 1.00 0.00 C ATOM 421 O THR A 28 -4.175 -1.989 -2.252 1.00 0.00 O ATOM 422 CB THR A 28 -5.474 -2.340 -5.221 1.00 0.00 C ATOM 423 OG1 THR A 28 -5.848 -3.658 -5.600 1.00 0.00 O ATOM 424 CG2 THR A 28 -5.487 -1.430 -6.450 1.00 0.00 C ATOM 0 H THR A 28 -4.296 -4.205 -3.563 1.00 0.00 H new ATOM 0 HA THR A 28 -3.355 -1.972 -5.344 1.00 0.00 H new ATOM 0 HB THR A 28 -6.181 -1.961 -4.483 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.749 -3.644 -5.985 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.488 -1.414 -6.880 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.201 -0.420 -6.158 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.781 -1.807 -7.190 1.00 0.00 H new ATOM 432 N CYS A 29 -3.866 -0.214 -3.507 1.00 0.00 N ATOM 433 CA CYS A 29 -3.827 0.677 -2.314 1.00 0.00 C ATOM 434 C CYS A 29 -5.206 1.308 -2.104 1.00 0.00 C ATOM 435 O CYS A 29 -5.679 2.076 -2.918 1.00 0.00 O ATOM 436 CB CYS A 29 -2.792 1.780 -2.532 1.00 0.00 C ATOM 437 SG CYS A 29 -2.380 2.544 -0.945 1.00 0.00 S ATOM 0 H CYS A 29 -3.750 0.256 -4.405 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.555 0.093 -1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.895 1.366 -2.992 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.184 2.531 -3.218 1.00 0.00 H new ATOM 442 N ARG A 30 -5.852 0.990 -1.015 1.00 0.00 N ATOM 443 CA ARG A 30 -7.197 1.574 -0.751 1.00 0.00 C ATOM 444 C ARG A 30 -7.160 2.343 0.572 1.00 0.00 C ATOM 445 O ARG A 30 -6.997 1.769 1.630 1.00 0.00 O ATOM 446 CB ARG A 30 -8.231 0.453 -0.660 1.00 0.00 C ATOM 447 CG ARG A 30 -9.454 0.815 -1.506 1.00 0.00 C ATOM 448 CD ARG A 30 -10.308 1.839 -0.756 1.00 0.00 C ATOM 449 NE ARG A 30 -11.366 2.363 -1.664 1.00 0.00 N ATOM 450 CZ ARG A 30 -12.511 1.746 -1.757 1.00 0.00 C ATOM 451 NH1 ARG A 30 -13.185 1.456 -0.678 1.00 0.00 N ATOM 452 NH2 ARG A 30 -12.982 1.414 -2.928 1.00 0.00 N ATOM 0 H ARG A 30 -5.507 0.352 -0.298 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.468 2.251 -1.561 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.798 -0.484 -1.010 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.526 0.300 0.378 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.138 1.223 -2.466 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -10.041 -0.079 -1.717 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.762 1.377 0.121 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.683 2.657 -0.398 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.195 3.205 -2.213 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.816 1.712 0.238 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.081 0.973 -0.750 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.454 1.637 -3.772 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.878 0.931 -2.999 1.00 0.00 H new ATOM 466 N SER A 31 -7.310 3.637 0.520 1.00 0.00 N ATOM 467 CA SER A 31 -7.280 4.439 1.776 1.00 0.00 C ATOM 468 C SER A 31 -8.705 4.616 2.305 1.00 0.00 C ATOM 469 O SER A 31 -9.660 4.146 1.718 1.00 0.00 O ATOM 470 CB SER A 31 -6.664 5.810 1.492 1.00 0.00 C ATOM 471 OG SER A 31 -7.701 6.767 1.323 1.00 0.00 O ATOM 0 H SER A 31 -7.452 4.174 -0.336 1.00 0.00 H new ATOM 0 HA SER A 31 -6.679 3.920 2.523 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.012 6.105 2.314 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.046 5.765 0.595 1.00 0.00 H new ATOM 0 HG SER A 31 -7.308 7.647 1.142 1.00 0.00 H new ATOM 477 N TYR A 32 -8.856 5.284 3.415 1.00 0.00 N ATOM 478 CA TYR A 32 -10.216 5.484 3.987 1.00 0.00 C ATOM 479 C TYR A 32 -10.430 6.967 4.300 1.00 0.00 C ATOM 480 O TYR A 32 -11.369 7.338 4.976 1.00 0.00 O ATOM 481 CB TYR A 32 -10.353 4.667 5.270 1.00 0.00 C ATOM 482 CG TYR A 32 -9.081 4.780 6.075 1.00 0.00 C ATOM 483 CD1 TYR A 32 -7.980 3.975 5.765 1.00 0.00 C ATOM 484 CD2 TYR A 32 -9.002 5.697 7.131 1.00 0.00 C ATOM 485 CE1 TYR A 32 -6.800 4.083 6.512 1.00 0.00 C ATOM 486 CE2 TYR A 32 -7.823 5.805 7.878 1.00 0.00 C ATOM 487 CZ TYR A 32 -6.722 4.999 7.567 1.00 0.00 C ATOM 488 OH TYR A 32 -5.559 5.105 8.302 1.00 0.00 O ATOM 0 H TYR A 32 -8.095 5.700 3.951 1.00 0.00 H new ATOM 0 HA TYR A 32 -10.964 5.156 3.265 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -11.200 5.027 5.855 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -10.553 3.623 5.030 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -8.040 3.270 4.949 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -9.851 6.321 7.369 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -5.951 3.460 6.274 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -7.763 6.510 8.694 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.672 5.788 8.996 1.00 0.00 H new ATOM 498 N PHE A 33 -9.565 7.818 3.818 1.00 0.00 N ATOM 499 CA PHE A 33 -9.725 9.276 4.091 1.00 0.00 C ATOM 500 C PHE A 33 -9.687 10.050 2.771 1.00 0.00 C ATOM 501 O PHE A 33 -9.241 9.538 1.765 1.00 0.00 O ATOM 502 CB PHE A 33 -8.583 9.752 4.993 1.00 0.00 C ATOM 503 CG PHE A 33 -9.141 10.170 6.332 1.00 0.00 C ATOM 504 CD1 PHE A 33 -10.096 9.370 6.971 1.00 0.00 C ATOM 505 CD2 PHE A 33 -8.704 11.355 6.932 1.00 0.00 C ATOM 506 CE1 PHE A 33 -10.614 9.757 8.214 1.00 0.00 C ATOM 507 CE2 PHE A 33 -9.222 11.742 8.176 1.00 0.00 C ATOM 508 CZ PHE A 33 -10.178 10.943 8.814 1.00 0.00 C ATOM 0 H PHE A 33 -8.757 7.568 3.249 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.680 9.451 4.587 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.852 8.954 5.125 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -8.062 10.588 4.527 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -10.433 8.455 6.506 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.968 11.972 6.438 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.350 9.140 8.709 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -8.884 12.656 8.642 1.00 0.00 H new ATOM 0 HZ PHE A 33 -10.580 11.243 9.771 1.00 0.00 H new ATOM 518 N PRO A 34 -10.164 11.270 2.819 1.00 0.00 N ATOM 519 CA PRO A 34 -10.204 12.151 1.640 1.00 0.00 C ATOM 520 C PRO A 34 -8.818 12.749 1.371 1.00 0.00 C ATOM 521 O PRO A 34 -8.578 13.916 1.611 1.00 0.00 O ATOM 522 CB PRO A 34 -11.200 13.243 2.044 1.00 0.00 C ATOM 523 CG PRO A 34 -11.234 13.252 3.592 1.00 0.00 C ATOM 524 CD PRO A 34 -10.705 11.880 4.051 1.00 0.00 C ATOM 0 HA PRO A 34 -10.493 11.632 0.726 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -10.890 14.214 1.657 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -12.189 13.037 1.635 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -10.616 14.058 3.989 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -12.248 13.418 3.956 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -9.935 11.985 4.815 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -11.499 11.270 4.482 1.00 0.00 H new ATOM 532 N GLY A 35 -7.907 11.957 0.876 1.00 0.00 N ATOM 533 CA GLY A 35 -6.540 12.481 0.592 1.00 0.00 C ATOM 534 C GLY A 35 -5.723 12.497 1.886 1.00 0.00 C ATOM 535 O GLY A 35 -5.132 13.496 2.245 1.00 0.00 O ATOM 0 H GLY A 35 -8.049 10.971 0.656 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.047 11.858 -0.154 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.603 13.487 0.176 1.00 0.00 H new ATOM 539 N SER A 36 -5.687 11.399 2.588 1.00 0.00 N ATOM 540 CA SER A 36 -4.911 11.351 3.859 1.00 0.00 C ATOM 541 C SER A 36 -3.448 11.021 3.554 1.00 0.00 C ATOM 542 O SER A 36 -2.596 11.083 4.418 1.00 0.00 O ATOM 543 CB SER A 36 -5.496 10.271 4.769 1.00 0.00 C ATOM 544 OG SER A 36 -4.496 9.835 5.682 1.00 0.00 O ATOM 0 H SER A 36 -6.162 10.532 2.337 1.00 0.00 H new ATOM 0 HA SER A 36 -4.968 12.319 4.356 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.355 10.663 5.313 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.852 9.431 4.173 1.00 0.00 H new ATOM 0 HG SER A 36 -3.747 10.467 5.674 1.00 0.00 H new ATOM 550 N THR A 37 -3.150 10.668 2.332 1.00 0.00 N ATOM 551 CA THR A 37 -1.742 10.332 1.978 1.00 0.00 C ATOM 552 C THR A 37 -1.370 8.977 2.590 1.00 0.00 C ATOM 553 O THR A 37 -0.247 8.525 2.481 1.00 0.00 O ATOM 554 CB THR A 37 -0.805 11.412 2.526 1.00 0.00 C ATOM 555 OG1 THR A 37 -1.459 12.672 2.477 1.00 0.00 O ATOM 556 CG2 THR A 37 0.470 11.462 1.684 1.00 0.00 C ATOM 0 H THR A 37 -3.820 10.598 1.566 1.00 0.00 H new ATOM 0 HA THR A 37 -1.644 10.281 0.894 1.00 0.00 H new ATOM 0 HB THR A 37 -0.544 11.177 3.558 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.862 13.365 2.829 1.00 0.00 H new ATOM 0 HG21 THR A 37 1.135 12.231 2.076 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.971 10.495 1.724 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.215 11.696 0.650 1.00 0.00 H new ATOM 564 N TYR A 38 -2.302 8.329 3.235 1.00 0.00 N ATOM 565 CA TYR A 38 -2.003 7.007 3.852 1.00 0.00 C ATOM 566 C TYR A 38 -3.296 6.193 3.949 1.00 0.00 C ATOM 567 O TYR A 38 -4.381 6.737 3.957 1.00 0.00 O ATOM 568 CB TYR A 38 -1.427 7.219 5.253 1.00 0.00 C ATOM 569 CG TYR A 38 0.019 6.787 5.274 1.00 0.00 C ATOM 570 CD1 TYR A 38 0.342 5.425 5.304 1.00 0.00 C ATOM 571 CD2 TYR A 38 1.036 7.747 5.263 1.00 0.00 C ATOM 572 CE1 TYR A 38 1.686 5.026 5.323 1.00 0.00 C ATOM 573 CE2 TYR A 38 2.378 7.349 5.282 1.00 0.00 C ATOM 574 CZ TYR A 38 2.703 5.987 5.312 1.00 0.00 C ATOM 575 OH TYR A 38 4.025 5.593 5.330 1.00 0.00 O ATOM 0 H TYR A 38 -3.259 8.659 3.361 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.278 6.471 3.240 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.508 8.268 5.536 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.999 6.647 5.983 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -0.443 4.683 5.312 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.786 8.797 5.240 1.00 0.00 H new ATOM 0 HE1 TYR A 38 1.937 3.976 5.346 1.00 0.00 H new ATOM 0 HE2 TYR A 38 3.162 8.092 5.274 1.00 0.00 H new ATOM 0 HH TYR A 38 4.602 6.385 5.318 1.00 0.00 H new ATOM 585 N GLY A 39 -3.190 4.895 4.023 1.00 0.00 N ATOM 586 CA GLY A 39 -4.417 4.057 4.119 1.00 0.00 C ATOM 587 C GLY A 39 -4.030 2.595 4.353 1.00 0.00 C ATOM 588 O GLY A 39 -3.040 2.301 4.991 1.00 0.00 O ATOM 0 H GLY A 39 -2.309 4.380 4.021 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.047 4.411 4.935 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.002 4.146 3.203 1.00 0.00 H new ATOM 592 N ARG A 40 -4.807 1.678 3.845 1.00 0.00 N ATOM 593 CA ARG A 40 -4.486 0.237 4.041 1.00 0.00 C ATOM 594 C ARG A 40 -4.310 -0.439 2.680 1.00 0.00 C ATOM 595 O ARG A 40 -4.634 0.120 1.652 1.00 0.00 O ATOM 596 CB ARG A 40 -5.627 -0.441 4.802 1.00 0.00 C ATOM 597 CG ARG A 40 -5.270 -0.526 6.288 1.00 0.00 C ATOM 598 CD ARG A 40 -6.487 -0.131 7.127 1.00 0.00 C ATOM 599 NE ARG A 40 -6.768 -1.197 8.129 1.00 0.00 N ATOM 600 CZ ARG A 40 -6.868 -2.440 7.747 1.00 0.00 C ATOM 601 NH1 ARG A 40 -7.556 -2.744 6.681 1.00 0.00 N ATOM 602 NH2 ARG A 40 -6.280 -3.382 8.435 1.00 0.00 N ATOM 0 H ARG A 40 -5.650 1.865 3.303 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.562 0.147 4.613 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.551 0.122 4.671 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.803 -1.439 4.402 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.954 -1.538 6.540 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.432 0.134 6.510 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.302 0.817 7.632 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.354 0.015 6.483 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.882 -0.955 9.113 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.017 -2.009 6.145 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.633 -3.717 6.384 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.744 -3.145 9.270 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.357 -4.355 8.138 1.00 0.00 H new ATOM 616 N CYS A 41 -3.797 -1.640 2.665 1.00 0.00 N ATOM 617 CA CYS A 41 -3.601 -2.350 1.371 1.00 0.00 C ATOM 618 C CYS A 41 -4.393 -3.659 1.383 1.00 0.00 C ATOM 619 O CYS A 41 -4.774 -4.155 2.426 1.00 0.00 O ATOM 620 CB CYS A 41 -2.115 -2.663 1.179 1.00 0.00 C ATOM 621 SG CYS A 41 -1.807 -3.089 -0.553 1.00 0.00 S ATOM 0 H CYS A 41 -3.506 -2.159 3.493 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.950 -1.717 0.555 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.511 -1.802 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.820 -3.489 1.826 1.00 0.00 H new ATOM 626 N GLN A 42 -4.647 -4.218 0.233 1.00 0.00 N ATOM 627 CA GLN A 42 -5.415 -5.492 0.177 1.00 0.00 C ATOM 628 C GLN A 42 -4.993 -6.283 -1.063 1.00 0.00 C ATOM 629 O GLN A 42 -4.132 -5.868 -1.813 1.00 0.00 O ATOM 630 CB GLN A 42 -6.912 -5.183 0.095 1.00 0.00 C ATOM 631 CG GLN A 42 -7.177 -4.251 -1.088 1.00 0.00 C ATOM 632 CD GLN A 42 -8.684 -4.111 -1.302 1.00 0.00 C ATOM 633 OE1 GLN A 42 -9.251 -3.064 -1.052 1.00 0.00 O ATOM 634 NE2 GLN A 42 -9.364 -5.128 -1.754 1.00 0.00 N ATOM 0 H GLN A 42 -4.355 -3.847 -0.671 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.213 -6.079 1.073 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.479 -6.107 -0.022 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.249 -4.717 1.021 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -6.734 -3.273 -0.900 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -6.707 -4.647 -1.988 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -8.889 -6.006 -1.964 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -10.370 -5.045 -1.898 1.00 0.00 H new ATOM 643 N ARG A 43 -5.597 -7.417 -1.288 1.00 0.00 N ATOM 644 CA ARG A 43 -5.231 -8.231 -2.481 1.00 0.00 C ATOM 645 C ARG A 43 -6.338 -8.114 -3.530 1.00 0.00 C ATOM 646 O ARG A 43 -6.775 -9.094 -4.099 1.00 0.00 O ATOM 647 CB ARG A 43 -5.069 -9.697 -2.073 1.00 0.00 C ATOM 648 CG ARG A 43 -4.074 -10.380 -3.013 1.00 0.00 C ATOM 649 CD ARG A 43 -3.572 -11.676 -2.373 1.00 0.00 C ATOM 650 NE ARG A 43 -2.509 -12.272 -3.228 1.00 0.00 N ATOM 651 CZ ARG A 43 -1.261 -12.220 -2.850 1.00 0.00 C ATOM 652 NH1 ARG A 43 -0.933 -12.572 -1.638 1.00 0.00 N ATOM 653 NH2 ARG A 43 -0.344 -11.816 -3.685 1.00 0.00 N ATOM 0 H ARG A 43 -6.328 -7.815 -0.698 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.291 -7.866 -2.896 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.717 -9.762 -1.043 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -6.032 -10.206 -2.114 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.550 -10.595 -3.969 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.235 -9.715 -3.217 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.181 -11.474 -1.376 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.396 -12.379 -2.256 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.756 -12.721 -4.110 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.652 -12.888 -0.986 1.00 0.00 H new ATOM 0 HH12 ARG A 43 0.042 -12.532 -1.342 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.603 -11.541 -4.633 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.632 -11.775 -3.390 1.00 0.00 H new ATOM 667 N TYR A 44 -6.796 -6.920 -3.791 1.00 0.00 N ATOM 668 CA TYR A 44 -7.875 -6.741 -4.801 1.00 0.00 C ATOM 669 C TYR A 44 -8.973 -7.777 -4.563 1.00 0.00 C ATOM 670 O TYR A 44 -8.949 -8.406 -3.517 1.00 0.00 O ATOM 671 CB TYR A 44 -7.295 -6.924 -6.204 1.00 0.00 C ATOM 672 CG TYR A 44 -8.374 -6.679 -7.232 1.00 0.00 C ATOM 673 CD1 TYR A 44 -8.851 -5.381 -7.452 1.00 0.00 C ATOM 674 CD2 TYR A 44 -8.901 -7.750 -7.963 1.00 0.00 C ATOM 675 CE1 TYR A 44 -9.851 -5.154 -8.405 1.00 0.00 C ATOM 676 CE2 TYR A 44 -9.900 -7.524 -8.916 1.00 0.00 C ATOM 677 CZ TYR A 44 -10.375 -6.226 -9.138 1.00 0.00 C ATOM 678 OH TYR A 44 -11.362 -6.004 -10.076 1.00 0.00 O ATOM 679 OXT TYR A 44 -9.820 -7.926 -5.430 1.00 0.00 O ATOM 0 H TYR A 44 -6.469 -6.061 -3.348 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.296 -5.740 -4.710 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.466 -6.233 -6.359 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.895 -7.932 -6.315 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -8.447 -4.554 -6.886 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -8.536 -8.752 -7.791 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -10.218 -4.153 -8.575 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -10.305 -8.351 -9.480 1.00 0.00 H new ATOM 0 HH TYR A 44 -11.613 -6.854 -10.495 1.00 0.00 H new TER 689 TYR A 44