USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.0124 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 130:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= -0.279 K(o=-0.28,f=-1.2) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc=-0.000672 X(o=-0.00067,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 70 N PRO A 5 3.755 0.386 -3.362 1.00 0.00 N ATOM 71 CA PRO A 5 3.496 1.817 -3.379 1.00 0.00 C ATOM 72 C PRO A 5 4.513 2.577 -2.517 1.00 0.00 C ATOM 73 O PRO A 5 5.256 1.976 -1.738 1.00 0.00 O ATOM 74 CB PRO A 5 2.077 1.963 -2.844 1.00 0.00 C ATOM 75 CG PRO A 5 1.834 0.734 -1.969 1.00 0.00 C ATOM 76 CD PRO A 5 2.848 -0.297 -2.443 1.00 0.00 C ATOM 0 HA PRO A 5 3.594 2.242 -4.378 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.969 2.881 -2.267 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.355 2.012 -3.659 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.973 0.968 -0.914 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.815 0.365 -2.082 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.397 -0.714 -1.599 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.349 -1.128 -2.941 1.00 0.00 H new ATOM 84 N GLU A 6 4.519 3.907 -2.636 1.00 0.00 N ATOM 85 CA GLU A 6 5.430 4.788 -1.899 1.00 0.00 C ATOM 86 C GLU A 6 4.709 6.068 -1.448 1.00 0.00 C ATOM 87 O GLU A 6 3.530 6.251 -1.744 1.00 0.00 O ATOM 88 CB GLU A 6 6.681 5.073 -2.767 1.00 0.00 C ATOM 89 CG GLU A 6 7.991 5.088 -1.949 1.00 0.00 C ATOM 90 CD GLU A 6 9.128 4.244 -2.567 1.00 0.00 C ATOM 91 OE1 GLU A 6 8.889 3.057 -2.895 1.00 0.00 O ATOM 92 OE2 GLU A 6 10.253 4.787 -2.683 1.00 0.00 O ATOM 0 H GLU A 6 3.883 4.409 -3.255 1.00 0.00 H new ATOM 0 HA GLU A 6 5.765 4.295 -0.987 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.755 4.316 -3.548 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.559 6.035 -3.266 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.332 6.118 -1.847 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.784 4.720 -0.944 1.00 0.00 H new ATOM 99 N TYR A 7 5.401 6.955 -0.723 1.00 0.00 N ATOM 100 CA TYR A 7 4.847 8.215 -0.217 1.00 0.00 C ATOM 101 C TYR A 7 5.451 9.396 -1.006 1.00 0.00 C ATOM 102 O TYR A 7 6.583 9.787 -0.712 1.00 0.00 O ATOM 103 CB TYR A 7 5.088 8.312 1.306 1.00 0.00 C ATOM 104 CG TYR A 7 4.095 9.177 2.076 1.00 0.00 C ATOM 105 CD1 TYR A 7 3.811 10.500 1.678 1.00 0.00 C ATOM 106 CD2 TYR A 7 3.439 8.642 3.207 1.00 0.00 C ATOM 107 CE1 TYR A 7 2.857 11.261 2.382 1.00 0.00 C ATOM 108 CE2 TYR A 7 2.480 9.401 3.907 1.00 0.00 C ATOM 109 CZ TYR A 7 2.177 10.712 3.484 1.00 0.00 C ATOM 110 OH TYR A 7 1.214 11.439 4.110 1.00 0.00 O ATOM 0 H TYR A 7 6.378 6.814 -0.468 1.00 0.00 H new ATOM 0 HA TYR A 7 3.768 8.251 -0.368 1.00 0.00 H new ATOM 0 HB2 TYR A 7 5.066 7.306 1.724 1.00 0.00 H new ATOM 0 HB3 TYR A 7 6.091 8.705 1.473 1.00 0.00 H new ATOM 0 HD1 TYR A 7 4.326 10.931 0.832 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.675 7.642 3.538 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.646 12.274 2.073 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.978 8.980 4.766 1.00 0.00 H new ATOM 0 HH TYR A 7 0.840 10.917 4.851 1.00 0.00 H new ATOM 120 N PRO A 8 4.748 9.974 -2.006 1.00 0.00 N ATOM 121 CA PRO A 8 5.226 11.119 -2.788 1.00 0.00 C ATOM 122 C PRO A 8 5.131 12.434 -1.987 1.00 0.00 C ATOM 123 O PRO A 8 4.435 13.369 -2.378 1.00 0.00 O ATOM 124 CB PRO A 8 4.389 11.106 -4.075 1.00 0.00 C ATOM 125 CG PRO A 8 3.076 10.440 -3.669 1.00 0.00 C ATOM 126 CD PRO A 8 3.424 9.569 -2.463 1.00 0.00 C ATOM 0 HA PRO A 8 6.286 11.047 -3.031 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.223 12.116 -4.451 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.888 10.549 -4.868 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.320 11.183 -3.413 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.670 9.840 -4.484 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.687 9.698 -1.670 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.417 8.514 -2.736 1.00 0.00 H new ATOM 134 N GLY A 9 5.823 12.462 -0.837 1.00 0.00 N ATOM 135 CA GLY A 9 5.870 13.552 0.139 1.00 0.00 C ATOM 136 C GLY A 9 4.535 14.282 0.316 1.00 0.00 C ATOM 137 O GLY A 9 3.479 13.659 0.388 1.00 0.00 O ATOM 0 H GLY A 9 6.400 11.671 -0.550 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.185 13.151 1.103 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.628 14.271 -0.170 1.00 0.00 H new ATOM 141 N GLU A 10 4.592 15.611 0.407 1.00 0.00 N ATOM 142 CA GLU A 10 3.405 16.478 0.372 1.00 0.00 C ATOM 143 C GLU A 10 3.352 17.320 -0.922 1.00 0.00 C ATOM 144 O GLU A 10 2.511 18.206 -1.056 1.00 0.00 O ATOM 145 CB GLU A 10 3.308 17.325 1.666 1.00 0.00 C ATOM 146 CG GLU A 10 1.917 17.206 2.321 1.00 0.00 C ATOM 147 CD GLU A 10 1.624 18.304 3.365 1.00 0.00 C ATOM 148 OE1 GLU A 10 1.748 19.508 3.023 1.00 0.00 O ATOM 149 OE2 GLU A 10 1.249 17.925 4.499 1.00 0.00 O ATOM 0 H GLU A 10 5.468 16.124 0.508 1.00 0.00 H new ATOM 0 HA GLU A 10 2.515 15.849 0.345 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.072 17.000 2.372 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.513 18.370 1.433 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.155 17.245 1.543 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.834 16.231 2.800 1.00 0.00 H new ATOM 156 N ASP A 11 4.215 17.034 -1.907 1.00 0.00 N ATOM 157 CA ASP A 11 4.326 17.702 -3.216 1.00 0.00 C ATOM 158 C ASP A 11 3.169 17.399 -4.202 1.00 0.00 C ATOM 159 O ASP A 11 3.310 17.542 -5.422 1.00 0.00 O ATOM 160 CB ASP A 11 5.724 17.426 -3.813 1.00 0.00 C ATOM 161 CG ASP A 11 6.203 15.976 -3.665 1.00 0.00 C ATOM 162 OD1 ASP A 11 6.679 15.661 -2.546 1.00 0.00 O ATOM 163 OD2 ASP A 11 6.119 15.219 -4.654 1.00 0.00 O ATOM 0 H ASP A 11 4.898 16.283 -1.807 1.00 0.00 H new ATOM 0 HA ASP A 11 4.218 18.773 -3.042 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.711 17.685 -4.872 1.00 0.00 H new ATOM 0 HB3 ASP A 11 6.447 18.085 -3.333 1.00 0.00 H new ATOM 168 N ALA A 12 2.001 17.024 -3.672 1.00 0.00 N ATOM 169 CA ALA A 12 0.806 16.646 -4.414 1.00 0.00 C ATOM 170 C ALA A 12 -0.470 17.208 -3.766 1.00 0.00 C ATOM 171 O ALA A 12 -0.464 17.677 -2.627 1.00 0.00 O ATOM 172 CB ALA A 12 0.769 15.121 -4.474 1.00 0.00 C ATOM 0 H ALA A 12 1.862 16.975 -2.663 1.00 0.00 H new ATOM 0 HA ALA A 12 0.844 17.067 -5.419 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.115 14.800 -5.024 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.663 14.755 -4.979 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.733 14.718 -3.462 1.00 0.00 H new ATOM 178 N SER A 13 -1.585 17.157 -4.504 1.00 0.00 N ATOM 179 CA SER A 13 -2.878 17.671 -4.052 1.00 0.00 C ATOM 180 C SER A 13 -3.381 16.905 -2.817 1.00 0.00 C ATOM 181 O SER A 13 -3.183 15.689 -2.739 1.00 0.00 O ATOM 182 CB SER A 13 -3.924 17.546 -5.172 1.00 0.00 C ATOM 183 OG SER A 13 -3.391 17.825 -6.454 1.00 0.00 O ATOM 0 H SER A 13 -1.613 16.753 -5.440 1.00 0.00 H new ATOM 0 HA SER A 13 -2.739 18.719 -3.788 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.337 16.537 -5.167 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.749 18.229 -4.970 1.00 0.00 H new ATOM 0 HG SER A 13 -4.095 17.730 -7.129 1.00 0.00 H new ATOM 189 N PRO A 14 -4.146 17.549 -1.911 1.00 0.00 N ATOM 190 CA PRO A 14 -4.724 16.879 -0.746 1.00 0.00 C ATOM 191 C PRO A 14 -5.830 15.881 -1.120 1.00 0.00 C ATOM 192 O PRO A 14 -6.318 15.172 -0.247 1.00 0.00 O ATOM 193 CB PRO A 14 -5.248 17.996 0.161 1.00 0.00 C ATOM 194 CG PRO A 14 -5.502 19.176 -0.777 1.00 0.00 C ATOM 195 CD PRO A 14 -4.617 18.924 -2.000 1.00 0.00 C ATOM 0 HA PRO A 14 -3.972 16.273 -0.241 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.162 17.694 0.673 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.521 18.253 0.932 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.553 19.234 -1.059 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.248 20.121 -0.297 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.179 19.080 -2.921 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.777 19.619 -2.018 1.00 0.00 H new ATOM 203 N GLU A 15 -6.205 15.805 -2.403 1.00 0.00 N ATOM 204 CA GLU A 15 -7.163 14.846 -2.938 1.00 0.00 C ATOM 205 C GLU A 15 -6.456 13.619 -3.520 1.00 0.00 C ATOM 206 O GLU A 15 -6.776 12.511 -3.097 1.00 0.00 O ATOM 207 CB GLU A 15 -8.052 15.521 -3.997 1.00 0.00 C ATOM 208 CG GLU A 15 -9.500 15.002 -3.944 1.00 0.00 C ATOM 209 CD GLU A 15 -10.464 16.032 -3.337 1.00 0.00 C ATOM 210 OE1 GLU A 15 -10.631 17.099 -3.973 1.00 0.00 O ATOM 211 OE2 GLU A 15 -11.022 15.738 -2.251 1.00 0.00 O ATOM 0 H GLU A 15 -5.834 16.433 -3.116 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.795 14.501 -2.119 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.047 16.600 -3.842 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.637 15.340 -4.989 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.830 14.748 -4.951 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.534 14.085 -3.356 1.00 0.00 H new ATOM 218 N GLU A 16 -5.497 13.806 -4.448 1.00 0.00 N ATOM 219 CA GLU A 16 -4.773 12.731 -5.146 1.00 0.00 C ATOM 220 C GLU A 16 -4.265 11.698 -4.143 1.00 0.00 C ATOM 221 O GLU A 16 -4.618 10.527 -4.238 1.00 0.00 O ATOM 222 CB GLU A 16 -3.612 13.299 -5.994 1.00 0.00 C ATOM 223 CG GLU A 16 -3.375 12.542 -7.312 1.00 0.00 C ATOM 224 CD GLU A 16 -3.194 11.027 -7.130 1.00 0.00 C ATOM 225 OE1 GLU A 16 -2.120 10.628 -6.628 1.00 0.00 O ATOM 226 OE2 GLU A 16 -4.145 10.292 -7.480 1.00 0.00 O ATOM 0 H GLU A 16 -5.198 14.737 -4.739 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.466 12.238 -5.828 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.818 14.345 -6.219 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.697 13.274 -5.402 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.218 12.721 -7.980 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.489 12.949 -7.800 1.00 0.00 H new ATOM 233 N LEU A 17 -3.530 12.146 -3.117 1.00 0.00 N ATOM 234 CA LEU A 17 -3.014 11.251 -2.086 1.00 0.00 C ATOM 235 C LEU A 17 -4.147 10.582 -1.308 1.00 0.00 C ATOM 236 O LEU A 17 -4.101 9.376 -1.094 1.00 0.00 O ATOM 237 CB LEU A 17 -2.044 11.974 -1.137 1.00 0.00 C ATOM 238 CG LEU A 17 -1.031 12.912 -1.820 1.00 0.00 C ATOM 239 CD1 LEU A 17 0.024 13.360 -0.806 1.00 0.00 C ATOM 240 CD2 LEU A 17 -0.365 12.274 -3.048 1.00 0.00 C ATOM 0 H LEU A 17 -3.282 13.126 -2.983 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.452 10.468 -2.595 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.627 12.555 -0.422 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.494 11.225 -0.567 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.583 13.779 -2.183 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.739 14.023 -1.293 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.461 13.889 0.014 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.547 12.487 -0.416 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.339 12.980 -3.488 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.167 11.372 -2.746 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.128 12.016 -3.783 1.00 0.00 H new ATOM 252 N SER A 18 -5.185 11.338 -0.929 1.00 0.00 N ATOM 253 CA SER A 18 -6.372 10.822 -0.236 1.00 0.00 C ATOM 254 C SER A 18 -7.071 9.705 -1.019 1.00 0.00 C ATOM 255 O SER A 18 -7.536 8.745 -0.408 1.00 0.00 O ATOM 256 CB SER A 18 -7.363 11.960 0.026 1.00 0.00 C ATOM 257 OG SER A 18 -7.935 11.839 1.313 1.00 0.00 O ATOM 0 H SER A 18 -5.224 12.343 -1.098 1.00 0.00 H new ATOM 0 HA SER A 18 -6.030 10.397 0.708 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.854 12.920 -0.062 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.149 11.946 -0.729 1.00 0.00 H new ATOM 0 HG SER A 18 -8.564 12.576 1.462 1.00 0.00 H new ATOM 263 N ARG A 19 -7.138 9.823 -2.356 1.00 0.00 N ATOM 264 CA ARG A 19 -7.601 8.767 -3.263 1.00 0.00 C ATOM 265 C ARG A 19 -6.580 7.629 -3.347 1.00 0.00 C ATOM 266 O ARG A 19 -6.930 6.484 -3.074 1.00 0.00 O ATOM 267 CB ARG A 19 -7.896 9.328 -4.667 1.00 0.00 C ATOM 268 CG ARG A 19 -9.327 9.865 -4.850 1.00 0.00 C ATOM 269 CD ARG A 19 -9.531 11.324 -4.418 1.00 0.00 C ATOM 270 NE ARG A 19 -10.171 11.452 -3.094 1.00 0.00 N ATOM 271 CZ ARG A 19 -11.467 11.313 -2.834 1.00 0.00 C ATOM 272 NH1 ARG A 19 -12.321 10.963 -3.771 1.00 0.00 N ATOM 273 NH2 ARG A 19 -11.935 11.527 -1.627 1.00 0.00 N ATOM 0 H ARG A 19 -6.865 10.676 -2.844 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.529 8.367 -2.855 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.190 10.131 -4.880 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.718 8.544 -5.403 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.603 9.770 -5.900 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.011 9.234 -4.282 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.565 11.829 -4.398 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.143 11.835 -5.162 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.562 11.667 -2.305 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.993 10.792 -4.722 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.311 10.863 -3.547 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.302 11.803 -0.876 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.932 11.417 -1.440 1.00 0.00 H new ATOM 287 N TYR A 20 -5.323 7.929 -3.687 1.00 0.00 N ATOM 288 CA TYR A 20 -4.222 6.969 -3.825 1.00 0.00 C ATOM 289 C TYR A 20 -4.084 6.050 -2.604 1.00 0.00 C ATOM 290 O TYR A 20 -3.911 4.836 -2.750 1.00 0.00 O ATOM 291 CB TYR A 20 -2.918 7.745 -4.064 1.00 0.00 C ATOM 292 CG TYR A 20 -1.680 6.881 -4.204 1.00 0.00 C ATOM 293 CD1 TYR A 20 -1.675 5.788 -5.094 1.00 0.00 C ATOM 294 CD2 TYR A 20 -0.528 7.171 -3.446 1.00 0.00 C ATOM 295 CE1 TYR A 20 -0.531 4.980 -5.221 1.00 0.00 C ATOM 296 CE2 TYR A 20 0.624 6.374 -3.580 1.00 0.00 C ATOM 297 CZ TYR A 20 0.625 5.277 -4.466 1.00 0.00 C ATOM 298 OH TYR A 20 1.735 4.503 -4.599 1.00 0.00 O ATOM 0 H TYR A 20 -5.032 8.887 -3.882 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.440 6.321 -4.674 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.029 8.345 -4.967 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.768 8.439 -3.237 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.555 5.570 -5.682 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.529 8.006 -2.761 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.536 4.135 -5.894 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.508 6.603 -3.004 1.00 0.00 H new ATOM 0 HH TYR A 20 2.516 5.075 -4.753 1.00 0.00 H new ATOM 308 N TYR A 21 -4.260 6.617 -1.404 1.00 0.00 N ATOM 309 CA TYR A 21 -4.343 5.922 -0.122 1.00 0.00 C ATOM 310 C TYR A 21 -5.279 4.713 -0.149 1.00 0.00 C ATOM 311 O TYR A 21 -4.955 3.719 0.487 1.00 0.00 O ATOM 312 CB TYR A 21 -4.805 6.888 0.980 1.00 0.00 C ATOM 313 CG TYR A 21 -3.743 7.252 1.998 1.00 0.00 C ATOM 314 CD1 TYR A 21 -2.771 8.222 1.688 1.00 0.00 C ATOM 315 CD2 TYR A 21 -3.750 6.652 3.273 1.00 0.00 C ATOM 316 CE1 TYR A 21 -1.847 8.637 2.661 1.00 0.00 C ATOM 317 CE2 TYR A 21 -2.831 7.067 4.256 1.00 0.00 C ATOM 318 CZ TYR A 21 -1.891 8.083 3.956 1.00 0.00 C ATOM 319 OH TYR A 21 -1.054 8.569 4.914 1.00 0.00 O ATOM 0 H TYR A 21 -4.353 7.627 -1.300 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.339 5.554 0.087 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.167 7.803 0.512 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.651 6.441 1.503 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.736 8.649 0.697 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.462 5.872 3.497 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.103 9.381 2.417 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.843 6.612 5.235 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.203 8.087 5.754 1.00 0.00 H new ATOM 329 N ALA A 22 -6.417 4.763 -0.853 1.00 0.00 N ATOM 330 CA ALA A 22 -7.321 3.622 -0.995 1.00 0.00 C ATOM 331 C ALA A 22 -6.636 2.437 -1.695 1.00 0.00 C ATOM 332 O ALA A 22 -6.680 1.310 -1.194 1.00 0.00 O ATOM 333 CB ALA A 22 -8.576 4.074 -1.752 1.00 0.00 C ATOM 0 H ALA A 22 -6.735 5.601 -1.341 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.606 3.268 -0.004 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.257 3.230 -1.864 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.071 4.869 -1.194 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.293 4.444 -2.737 1.00 0.00 H new ATOM 339 N SER A 23 -5.953 2.701 -2.818 1.00 0.00 N ATOM 340 CA SER A 23 -5.137 1.722 -3.550 1.00 0.00 C ATOM 341 C SER A 23 -3.985 1.199 -2.678 1.00 0.00 C ATOM 342 O SER A 23 -3.699 0.002 -2.662 1.00 0.00 O ATOM 343 CB SER A 23 -4.593 2.369 -4.837 1.00 0.00 C ATOM 344 OG SER A 23 -4.587 1.457 -5.919 1.00 0.00 O ATOM 0 H SER A 23 -5.953 3.624 -3.253 1.00 0.00 H new ATOM 0 HA SER A 23 -5.763 0.869 -3.813 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.202 3.235 -5.095 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.580 2.732 -4.662 1.00 0.00 H new ATOM 0 HG SER A 23 -4.238 1.901 -6.719 1.00 0.00 H new ATOM 350 N LEU A 24 -3.365 2.093 -1.898 1.00 0.00 N ATOM 351 CA LEU A 24 -2.330 1.774 -0.913 1.00 0.00 C ATOM 352 C LEU A 24 -2.865 0.838 0.183 1.00 0.00 C ATOM 353 O LEU A 24 -2.260 -0.187 0.490 1.00 0.00 O ATOM 354 CB LEU A 24 -1.771 3.100 -0.344 1.00 0.00 C ATOM 355 CG LEU A 24 -0.237 3.145 -0.356 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.323 4.576 -0.369 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.369 2.367 0.816 1.00 0.00 C ATOM 0 H LEU A 24 -3.578 3.090 -1.938 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.517 1.228 -1.391 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.160 3.934 -0.927 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.127 3.232 0.678 1.00 0.00 H new ATOM 0 HG LEU A 24 0.055 2.664 -1.289 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.412 4.540 -0.377 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.030 5.097 -1.259 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.016 5.107 0.520 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.456 2.426 0.768 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.023 2.797 1.756 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.059 1.324 0.759 1.00 0.00 H new ATOM 369 N ARG A 25 -4.032 1.155 0.748 1.00 0.00 N ATOM 370 CA ARG A 25 -4.707 0.333 1.752 1.00 0.00 C ATOM 371 C ARG A 25 -5.086 -1.034 1.197 1.00 0.00 C ATOM 372 O ARG A 25 -4.930 -2.024 1.905 1.00 0.00 O ATOM 373 CB ARG A 25 -5.950 1.057 2.284 1.00 0.00 C ATOM 374 CG ARG A 25 -6.071 0.900 3.805 1.00 0.00 C ATOM 375 CD ARG A 25 -7.357 1.546 4.330 1.00 0.00 C ATOM 376 NE ARG A 25 -7.431 2.978 3.986 1.00 0.00 N ATOM 377 CZ ARG A 25 -8.321 3.857 4.423 1.00 0.00 C ATOM 378 NH1 ARG A 25 -9.256 3.530 5.286 1.00 0.00 N ATOM 379 NH2 ARG A 25 -8.287 5.094 3.985 1.00 0.00 N ATOM 0 H ARG A 25 -4.543 2.007 0.515 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.009 0.173 2.574 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.896 2.115 2.028 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.842 0.657 1.802 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.060 -0.158 4.066 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.208 1.356 4.290 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.220 1.027 3.914 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.407 1.429 5.413 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.721 3.329 3.343 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.312 2.575 5.640 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.926 4.231 5.602 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.577 5.377 3.310 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.971 5.773 4.320 1.00 0.00 H new ATOM 393 N HIS A 26 -5.563 -1.098 -0.055 1.00 0.00 N ATOM 394 CA HIS A 26 -5.899 -2.360 -0.712 1.00 0.00 C ATOM 395 C HIS A 26 -4.734 -3.355 -0.665 1.00 0.00 C ATOM 396 O HIS A 26 -4.966 -4.509 -0.312 1.00 0.00 O ATOM 397 CB HIS A 26 -6.380 -2.143 -2.154 1.00 0.00 C ATOM 398 CG HIS A 26 -6.765 -3.430 -2.855 1.00 0.00 C ATOM 399 ND1 HIS A 26 -7.032 -4.642 -2.250 1.00 0.00 N ATOM 400 CD2 HIS A 26 -6.831 -3.629 -4.209 1.00 0.00 C ATOM 401 CE1 HIS A 26 -7.265 -5.543 -3.216 1.00 0.00 C ATOM 402 NE2 HIS A 26 -7.169 -4.971 -4.426 1.00 0.00 N ATOM 0 H HIS A 26 -5.725 -0.275 -0.636 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.726 -2.795 -0.151 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -7.238 -1.470 -2.147 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.592 -1.649 -2.722 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -7.049 -4.821 -1.246 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.654 -2.885 -4.972 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.497 -6.584 -3.044 1.00 0.00 H new ATOM 410 N TYR A 27 -3.502 -2.911 -0.941 1.00 0.00 N ATOM 411 CA TYR A 27 -2.286 -3.712 -0.771 1.00 0.00 C ATOM 412 C TYR A 27 -2.201 -4.348 0.625 1.00 0.00 C ATOM 413 O TYR A 27 -2.115 -5.570 0.743 1.00 0.00 O ATOM 414 CB TYR A 27 -1.051 -2.856 -1.114 1.00 0.00 C ATOM 415 CG TYR A 27 0.123 -2.936 -0.143 1.00 0.00 C ATOM 416 CD1 TYR A 27 0.762 -4.166 0.112 1.00 0.00 C ATOM 417 CD2 TYR A 27 0.509 -1.794 0.586 1.00 0.00 C ATOM 418 CE1 TYR A 27 1.730 -4.259 1.130 1.00 0.00 C ATOM 419 CE2 TYR A 27 1.480 -1.878 1.598 1.00 0.00 C ATOM 420 CZ TYR A 27 2.080 -3.123 1.889 1.00 0.00 C ATOM 421 OH TYR A 27 2.973 -3.237 2.910 1.00 0.00 O ATOM 0 H TYR A 27 -3.320 -1.971 -1.294 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.319 -4.551 -1.466 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.697 -3.149 -2.102 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.366 -1.815 -1.184 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.509 -5.037 -0.474 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.052 -0.841 0.364 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.208 -5.207 1.331 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.766 -0.995 2.150 1.00 0.00 H new ATOM 0 HH TYR A 27 3.104 -2.361 3.329 1.00 0.00 H new ATOM 431 N LEU A 28 -2.257 -3.535 1.683 1.00 0.00 N ATOM 432 CA LEU A 28 -2.242 -4.006 3.072 1.00 0.00 C ATOM 433 C LEU A 28 -3.448 -4.913 3.397 1.00 0.00 C ATOM 434 O LEU A 28 -3.335 -5.820 4.219 1.00 0.00 O ATOM 435 CB LEU A 28 -2.175 -2.776 3.994 1.00 0.00 C ATOM 436 CG LEU A 28 -0.733 -2.425 4.421 1.00 0.00 C ATOM 437 CD1 LEU A 28 -0.547 -0.905 4.485 1.00 0.00 C ATOM 438 CD2 LEU A 28 -0.400 -3.051 5.780 1.00 0.00 C ATOM 0 H LEU A 28 -2.315 -2.520 1.599 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.364 -4.632 3.233 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.616 -1.920 3.483 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.777 -2.961 4.883 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.051 -2.833 3.674 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.475 -0.676 4.787 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.740 -0.473 3.503 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.243 -0.483 5.210 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.621 -2.790 6.060 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.091 -2.673 6.534 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.492 -4.135 5.714 1.00 0.00 H new ATOM 450 N ASN A 29 -4.575 -4.725 2.706 1.00 0.00 N ATOM 451 CA ASN A 29 -5.738 -5.613 2.729 1.00 0.00 C ATOM 452 C ASN A 29 -5.542 -6.921 1.932 1.00 0.00 C ATOM 453 O ASN A 29 -6.327 -7.845 2.112 1.00 0.00 O ATOM 454 CB ASN A 29 -6.963 -4.846 2.187 1.00 0.00 C ATOM 455 CG ASN A 29 -8.082 -4.691 3.203 1.00 0.00 C ATOM 456 OD1 ASN A 29 -8.362 -5.553 4.019 1.00 0.00 O ATOM 457 ND2 ASN A 29 -8.776 -3.571 3.172 1.00 0.00 N ATOM 0 H ASN A 29 -4.707 -3.920 2.093 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.888 -5.914 3.766 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.645 -3.857 1.856 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.349 -5.367 1.311 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -9.543 -3.428 3.829 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -8.546 -2.847 2.491 1.00 0.00 H new ATOM 464 N LEU A 30 -4.528 -7.009 1.061 1.00 0.00 N ATOM 465 CA LEU A 30 -4.137 -8.214 0.316 1.00 0.00 C ATOM 466 C LEU A 30 -2.980 -8.973 0.990 1.00 0.00 C ATOM 467 O LEU A 30 -2.773 -10.155 0.724 1.00 0.00 O ATOM 468 CB LEU A 30 -3.780 -7.833 -1.142 1.00 0.00 C ATOM 469 CG LEU A 30 -4.798 -8.360 -2.168 1.00 0.00 C ATOM 470 CD1 LEU A 30 -4.501 -7.798 -3.566 1.00 0.00 C ATOM 471 CD2 LEU A 30 -4.796 -9.893 -2.255 1.00 0.00 C ATOM 0 H LEU A 30 -3.932 -6.209 0.847 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.988 -8.895 0.312 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.719 -6.748 -1.223 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.793 -8.227 -1.383 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.778 -8.028 -1.825 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.233 -8.183 -4.276 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.558 -6.710 -3.540 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.501 -8.101 -3.875 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.531 -10.217 -2.992 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.806 -10.239 -2.553 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.049 -10.313 -1.282 1.00 0.00 H new ATOM 483 N VAL A 31 -2.264 -8.320 1.915 1.00 0.00 N ATOM 484 CA VAL A 31 -1.242 -8.930 2.783 1.00 0.00 C ATOM 485 C VAL A 31 -1.833 -10.013 3.698 1.00 0.00 C ATOM 486 O VAL A 31 -1.124 -10.941 4.089 1.00 0.00 O ATOM 487 CB VAL A 31 -0.518 -7.815 3.571 1.00 0.00 C ATOM 488 CG1 VAL A 31 0.171 -8.269 4.862 1.00 0.00 C ATOM 489 CG2 VAL A 31 0.527 -7.136 2.676 1.00 0.00 C ATOM 0 H VAL A 31 -2.382 -7.322 2.087 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.510 -9.447 2.163 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.309 -7.128 3.870 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.649 -7.414 5.340 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.569 -8.696 5.539 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.924 -9.021 4.627 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.033 -6.351 3.238 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.258 -7.874 2.345 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.034 -6.699 1.808 1.00 0.00 H new