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 Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.409 USER MOD Single : A 18 SER OG : rot 116:sc= 0.497 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= -0.229 K(o=-0.23,f=-0.89) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.186 K(o=-0.19,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 70 N PRO A 5 3.595 0.867 -3.750 1.00 0.00 N ATOM 71 CA PRO A 5 4.487 1.745 -4.491 1.00 0.00 C ATOM 72 C PRO A 5 5.047 2.844 -3.580 1.00 0.00 C ATOM 73 O PRO A 5 4.548 3.074 -2.475 1.00 0.00 O ATOM 74 CB PRO A 5 3.666 2.293 -5.664 1.00 0.00 C ATOM 75 CG PRO A 5 2.200 2.086 -5.283 1.00 0.00 C ATOM 76 CD PRO A 5 2.202 1.130 -4.094 1.00 0.00 C ATOM 0 HA PRO A 5 5.363 1.219 -4.869 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.881 3.348 -5.831 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.907 1.768 -6.588 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.728 3.033 -5.021 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.636 1.669 -6.117 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.674 1.569 -3.248 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.687 0.203 -4.346 1.00 0.00 H new ATOM 84 N GLU A 6 6.122 3.491 -4.035 1.00 0.00 N ATOM 85 CA GLU A 6 6.746 4.590 -3.300 1.00 0.00 C ATOM 86 C GLU A 6 5.785 5.776 -3.123 1.00 0.00 C ATOM 87 O GLU A 6 4.786 5.910 -3.834 1.00 0.00 O ATOM 88 CB GLU A 6 8.059 5.006 -3.992 1.00 0.00 C ATOM 89 CG GLU A 6 9.105 5.490 -2.967 1.00 0.00 C ATOM 90 CD GLU A 6 10.553 5.100 -3.308 1.00 0.00 C ATOM 91 OE1 GLU A 6 10.799 3.884 -3.512 1.00 0.00 O ATOM 92 OE2 GLU A 6 11.419 5.999 -3.237 1.00 0.00 O ATOM 0 H GLU A 6 6.581 3.269 -4.918 1.00 0.00 H new ATOM 0 HA GLU A 6 6.987 4.242 -2.296 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.460 4.162 -4.553 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.858 5.800 -4.711 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.043 6.575 -2.887 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.852 5.083 -1.988 1.00 0.00 H new ATOM 99 N TYR A 7 6.091 6.641 -2.155 1.00 0.00 N ATOM 100 CA TYR A 7 5.235 7.767 -1.802 1.00 0.00 C ATOM 101 C TYR A 7 5.708 9.048 -2.517 1.00 0.00 C ATOM 102 O TYR A 7 6.914 9.214 -2.722 1.00 0.00 O ATOM 103 CB TYR A 7 5.230 7.899 -0.269 1.00 0.00 C ATOM 104 CG TYR A 7 3.966 8.522 0.288 1.00 0.00 C ATOM 105 CD1 TYR A 7 2.726 7.872 0.112 1.00 0.00 C ATOM 106 CD2 TYR A 7 4.026 9.765 0.948 1.00 0.00 C ATOM 107 CE1 TYR A 7 1.536 8.487 0.548 1.00 0.00 C ATOM 108 CE2 TYR A 7 2.842 10.375 1.398 1.00 0.00 C ATOM 109 CZ TYR A 7 1.599 9.752 1.175 1.00 0.00 C ATOM 110 OH TYR A 7 0.465 10.407 1.529 1.00 0.00 O ATOM 0 H TYR A 7 6.941 6.578 -1.595 1.00 0.00 H new ATOM 0 HA TYR A 7 4.211 7.601 -2.136 1.00 0.00 H new ATOM 0 HB2 TYR A 7 5.361 6.911 0.172 1.00 0.00 H new ATOM 0 HB3 TYR A 7 6.086 8.501 0.037 1.00 0.00 H new ATOM 0 HD1 TYR A 7 2.689 6.900 -0.358 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.979 10.248 1.108 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.585 7.996 0.404 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.886 11.322 1.915 1.00 0.00 H new ATOM 0 HH TYR A 7 0.698 11.261 1.949 1.00 0.00 H new ATOM 120 N PRO A 8 4.798 9.966 -2.903 1.00 0.00 N ATOM 121 CA PRO A 8 5.178 11.231 -3.528 1.00 0.00 C ATOM 122 C PRO A 8 5.787 12.202 -2.509 1.00 0.00 C ATOM 123 O PRO A 8 6.876 12.721 -2.737 1.00 0.00 O ATOM 124 CB PRO A 8 3.901 11.783 -4.170 1.00 0.00 C ATOM 125 CG PRO A 8 2.754 11.089 -3.439 1.00 0.00 C ATOM 126 CD PRO A 8 3.352 9.844 -2.795 1.00 0.00 C ATOM 0 HA PRO A 8 5.955 11.089 -4.279 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.841 12.866 -4.059 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.873 11.570 -5.239 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.318 11.746 -2.686 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.955 10.824 -4.131 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.048 9.765 -1.751 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.002 8.943 -3.298 1.00 0.00 H new ATOM 134 N GLY A 9 5.086 12.440 -1.393 1.00 0.00 N ATOM 135 CA GLY A 9 5.470 13.379 -0.342 1.00 0.00 C ATOM 136 C GLY A 9 4.373 14.408 -0.043 1.00 0.00 C ATOM 137 O GLY A 9 3.282 14.376 -0.616 1.00 0.00 O ATOM 0 H GLY A 9 4.205 11.965 -1.194 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.702 12.826 0.568 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.380 13.900 -0.639 1.00 0.00 H new ATOM 141 N GLU A 10 4.673 15.324 0.882 1.00 0.00 N ATOM 142 CA GLU A 10 3.745 16.358 1.348 1.00 0.00 C ATOM 143 C GLU A 10 3.828 17.612 0.459 1.00 0.00 C ATOM 144 O GLU A 10 4.447 18.612 0.827 1.00 0.00 O ATOM 145 CB GLU A 10 4.007 16.647 2.838 1.00 0.00 C ATOM 146 CG GLU A 10 2.742 17.170 3.527 1.00 0.00 C ATOM 147 CD GLU A 10 2.991 17.387 5.025 1.00 0.00 C ATOM 148 OE1 GLU A 10 3.185 16.372 5.731 1.00 0.00 O ATOM 149 OE2 GLU A 10 3.029 18.571 5.435 1.00 0.00 O ATOM 0 H GLU A 10 5.585 15.368 1.337 1.00 0.00 H new ATOM 0 HA GLU A 10 2.718 16.003 1.262 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.346 15.738 3.334 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.808 17.380 2.935 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.431 18.107 3.065 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.926 16.461 3.388 1.00 0.00 H new ATOM 156 N ASP A 11 3.224 17.524 -0.732 1.00 0.00 N ATOM 157 CA ASP A 11 3.200 18.608 -1.731 1.00 0.00 C ATOM 158 C ASP A 11 2.066 18.452 -2.756 1.00 0.00 C ATOM 159 O ASP A 11 1.472 19.436 -3.198 1.00 0.00 O ATOM 160 CB ASP A 11 4.542 18.632 -2.489 1.00 0.00 C ATOM 161 CG ASP A 11 4.835 19.997 -3.122 1.00 0.00 C ATOM 162 OD1 ASP A 11 4.648 21.022 -2.430 1.00 0.00 O ATOM 163 OD2 ASP A 11 5.246 19.995 -4.304 1.00 0.00 O ATOM 0 H ASP A 11 2.729 16.686 -1.037 1.00 0.00 H new ATOM 0 HA ASP A 11 3.032 19.537 -1.187 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.348 18.373 -1.802 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.529 17.869 -3.268 1.00 0.00 H new ATOM 168 N ALA A 12 1.766 17.201 -3.136 1.00 0.00 N ATOM 169 CA ALA A 12 0.660 16.841 -4.017 1.00 0.00 C ATOM 170 C ALA A 12 -0.705 17.292 -3.463 1.00 0.00 C ATOM 171 O ALA A 12 -0.838 17.683 -2.300 1.00 0.00 O ATOM 172 CB ALA A 12 0.701 15.326 -4.276 1.00 0.00 C ATOM 0 H ALA A 12 2.306 16.393 -2.826 1.00 0.00 H new ATOM 0 HA ALA A 12 0.780 17.371 -4.962 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.122 15.047 -4.934 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.648 15.063 -4.748 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.606 14.792 -3.330 1.00 0.00 H new ATOM 178 N SER A 13 -1.742 17.221 -4.308 1.00 0.00 N ATOM 179 CA SER A 13 -3.078 17.670 -3.919 1.00 0.00 C ATOM 180 C SER A 13 -3.645 16.820 -2.766 1.00 0.00 C ATOM 181 O SER A 13 -3.355 15.623 -2.673 1.00 0.00 O ATOM 182 CB SER A 13 -4.027 17.698 -5.129 1.00 0.00 C ATOM 183 OG SER A 13 -4.482 16.410 -5.489 1.00 0.00 O ATOM 0 H SER A 13 -1.679 16.859 -5.259 1.00 0.00 H new ATOM 0 HA SER A 13 -2.991 18.692 -3.549 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.884 18.332 -4.900 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.514 18.149 -5.978 1.00 0.00 H new ATOM 0 HG SER A 13 -5.082 16.479 -6.260 1.00 0.00 H new ATOM 189 N PRO A 14 -4.522 17.397 -1.919 1.00 0.00 N ATOM 190 CA PRO A 14 -5.179 16.665 -0.838 1.00 0.00 C ATOM 191 C PRO A 14 -6.217 15.649 -1.346 1.00 0.00 C ATOM 192 O PRO A 14 -6.814 14.932 -0.542 1.00 0.00 O ATOM 193 CB PRO A 14 -5.806 17.737 0.058 1.00 0.00 C ATOM 194 CG PRO A 14 -5.989 18.961 -0.839 1.00 0.00 C ATOM 195 CD PRO A 14 -5.033 18.758 -2.013 1.00 0.00 C ATOM 0 HA PRO A 14 -4.462 16.054 -0.290 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.760 17.401 0.463 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.162 17.965 0.907 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.020 19.044 -1.183 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.758 19.880 -0.300 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.549 18.911 -2.961 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.217 19.479 -1.974 1.00 0.00 H new ATOM 203 N GLU A 15 -6.411 15.571 -2.669 1.00 0.00 N ATOM 204 CA GLU A 15 -7.285 14.624 -3.346 1.00 0.00 C ATOM 205 C GLU A 15 -6.487 13.444 -3.902 1.00 0.00 C ATOM 206 O GLU A 15 -6.815 12.301 -3.588 1.00 0.00 O ATOM 207 CB GLU A 15 -8.067 15.342 -4.464 1.00 0.00 C ATOM 208 CG GLU A 15 -9.546 14.945 -4.443 1.00 0.00 C ATOM 209 CD GLU A 15 -10.241 15.519 -3.197 1.00 0.00 C ATOM 210 OE1 GLU A 15 -10.452 16.756 -3.156 1.00 0.00 O ATOM 211 OE2 GLU A 15 -10.507 14.714 -2.276 1.00 0.00 O ATOM 0 H GLU A 15 -5.938 16.198 -3.320 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.997 14.225 -2.624 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.975 16.421 -4.341 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.634 15.093 -5.433 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -10.040 15.311 -5.343 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.637 13.859 -4.449 1.00 0.00 H new ATOM 218 N GLU A 16 -5.423 13.701 -4.686 1.00 0.00 N ATOM 219 CA GLU A 16 -4.611 12.638 -5.288 1.00 0.00 C ATOM 220 C GLU A 16 -4.170 11.656 -4.206 1.00 0.00 C ATOM 221 O GLU A 16 -4.471 10.474 -4.296 1.00 0.00 O ATOM 222 CB GLU A 16 -3.396 13.200 -6.061 1.00 0.00 C ATOM 223 CG GLU A 16 -3.191 12.569 -7.445 1.00 0.00 C ATOM 224 CD GLU A 16 -3.042 11.047 -7.400 1.00 0.00 C ATOM 225 OE1 GLU A 16 -4.094 10.371 -7.406 1.00 0.00 O ATOM 226 OE2 GLU A 16 -1.877 10.596 -7.364 1.00 0.00 O ATOM 0 H GLU A 16 -5.108 14.644 -4.916 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.226 12.113 -6.019 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.519 14.277 -6.178 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.496 13.045 -5.466 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.037 12.826 -8.083 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.302 13.001 -7.905 1.00 0.00 H new ATOM 233 N LEU A 17 -3.552 12.148 -3.126 1.00 0.00 N ATOM 234 CA LEU A 17 -3.067 11.284 -2.049 1.00 0.00 C ATOM 235 C LEU A 17 -4.216 10.595 -1.306 1.00 0.00 C ATOM 236 O LEU A 17 -4.132 9.396 -1.052 1.00 0.00 O ATOM 237 CB LEU A 17 -2.173 12.063 -1.072 1.00 0.00 C ATOM 238 CG LEU A 17 -1.149 12.996 -1.741 1.00 0.00 C ATOM 239 CD1 LEU A 17 -0.179 13.540 -0.693 1.00 0.00 C ATOM 240 CD2 LEU A 17 -0.375 12.296 -2.863 1.00 0.00 C ATOM 0 H LEU A 17 -3.377 13.142 -2.977 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.465 10.503 -2.513 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.808 12.656 -0.414 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.639 11.351 -0.443 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.701 13.820 -2.193 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.543 14.200 -1.174 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.734 14.097 0.062 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.346 12.711 -0.218 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.336 12.994 -3.305 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.163 11.440 -2.455 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.072 11.955 -3.628 1.00 0.00 H new ATOM 252 N SER A 18 -5.300 11.326 -1.014 1.00 0.00 N ATOM 253 CA SER A 18 -6.544 10.790 -0.439 1.00 0.00 C ATOM 254 C SER A 18 -7.096 9.593 -1.223 1.00 0.00 C ATOM 255 O SER A 18 -7.635 8.661 -0.623 1.00 0.00 O ATOM 256 CB SER A 18 -7.609 11.891 -0.394 1.00 0.00 C ATOM 257 OG SER A 18 -7.612 12.541 0.856 1.00 0.00 O ATOM 0 H SER A 18 -5.338 12.333 -1.175 1.00 0.00 H new ATOM 0 HA SER A 18 -6.303 10.442 0.565 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.420 12.617 -1.185 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.591 11.459 -0.586 1.00 0.00 H new ATOM 0 HG SER A 18 -7.355 13.479 0.737 1.00 0.00 H new ATOM 263 N ARG A 19 -6.944 9.601 -2.555 1.00 0.00 N ATOM 264 CA ARG A 19 -7.261 8.474 -3.438 1.00 0.00 C ATOM 265 C ARG A 19 -6.142 7.435 -3.488 1.00 0.00 C ATOM 266 O ARG A 19 -6.423 6.250 -3.345 1.00 0.00 O ATOM 267 CB ARG A 19 -7.569 9.011 -4.840 1.00 0.00 C ATOM 268 CG ARG A 19 -8.966 9.652 -4.902 1.00 0.00 C ATOM 269 CD ARG A 19 -8.931 11.083 -5.456 1.00 0.00 C ATOM 270 NE ARG A 19 -10.149 11.412 -6.211 1.00 0.00 N ATOM 271 CZ ARG A 19 -10.451 10.988 -7.431 1.00 0.00 C ATOM 272 NH1 ARG A 19 -9.639 10.197 -8.103 1.00 0.00 N ATOM 273 NH2 ARG A 19 -11.580 11.354 -7.991 1.00 0.00 N ATOM 0 H ARG A 19 -6.588 10.413 -3.059 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.134 7.961 -3.035 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.817 9.747 -5.123 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.508 8.198 -5.564 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.616 9.040 -5.527 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.402 9.663 -3.903 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.814 11.788 -4.633 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.061 11.200 -6.102 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.825 12.024 -5.754 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.757 9.898 -7.686 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.892 9.883 -9.040 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.224 11.964 -7.488 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.813 11.028 -8.929 1.00 0.00 H new ATOM 287 N TYR A 20 -4.885 7.855 -3.645 1.00 0.00 N ATOM 288 CA TYR A 20 -3.685 7.012 -3.678 1.00 0.00 C ATOM 289 C TYR A 20 -3.626 6.062 -2.479 1.00 0.00 C ATOM 290 O TYR A 20 -3.316 4.875 -2.621 1.00 0.00 O ATOM 291 CB TYR A 20 -2.439 7.910 -3.677 1.00 0.00 C ATOM 292 CG TYR A 20 -1.236 7.311 -4.367 1.00 0.00 C ATOM 293 CD1 TYR A 20 -0.557 6.207 -3.817 1.00 0.00 C ATOM 294 CD2 TYR A 20 -0.798 7.877 -5.576 1.00 0.00 C ATOM 295 CE1 TYR A 20 0.544 5.656 -4.495 1.00 0.00 C ATOM 296 CE2 TYR A 20 0.302 7.333 -6.257 1.00 0.00 C ATOM 297 CZ TYR A 20 0.964 6.209 -5.729 1.00 0.00 C ATOM 298 OH TYR A 20 1.987 5.653 -6.431 1.00 0.00 O ATOM 0 H TYR A 20 -4.664 8.844 -3.759 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.721 6.407 -4.584 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.687 8.855 -4.161 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.173 8.140 -2.645 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.881 5.785 -2.877 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.311 8.736 -5.984 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.069 4.811 -4.075 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.639 7.775 -7.183 1.00 0.00 H new ATOM 0 HH TYR A 20 2.136 6.165 -7.253 1.00 0.00 H new ATOM 308 N TYR A 21 -3.981 6.593 -1.303 1.00 0.00 N ATOM 309 CA TYR A 21 -4.162 5.854 -0.062 1.00 0.00 C ATOM 310 C TYR A 21 -4.958 4.575 -0.278 1.00 0.00 C ATOM 311 O TYR A 21 -4.541 3.552 0.238 1.00 0.00 O ATOM 312 CB TYR A 21 -4.867 6.724 0.990 1.00 0.00 C ATOM 313 CG TYR A 21 -3.964 7.209 2.104 1.00 0.00 C ATOM 314 CD1 TYR A 21 -3.010 8.210 1.846 1.00 0.00 C ATOM 315 CD2 TYR A 21 -4.090 6.675 3.403 1.00 0.00 C ATOM 316 CE1 TYR A 21 -2.211 8.705 2.890 1.00 0.00 C ATOM 317 CE2 TYR A 21 -3.269 7.148 4.446 1.00 0.00 C ATOM 318 CZ TYR A 21 -2.331 8.173 4.187 1.00 0.00 C ATOM 319 OH TYR A 21 -1.517 8.644 5.168 1.00 0.00 O ATOM 0 H TYR A 21 -4.156 7.592 -1.193 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.169 5.584 0.297 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.308 7.588 0.493 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.687 6.154 1.425 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.892 8.598 0.845 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.818 5.901 3.599 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.502 9.497 2.696 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.356 6.730 5.438 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.717 8.182 6.009 1.00 0.00 H new ATOM 329 N ALA A 22 -6.052 4.599 -1.047 1.00 0.00 N ATOM 330 CA ALA A 22 -6.856 3.416 -1.339 1.00 0.00 C ATOM 331 C ALA A 22 -6.016 2.273 -1.927 1.00 0.00 C ATOM 332 O ALA A 22 -6.138 1.149 -1.455 1.00 0.00 O ATOM 333 CB ALA A 22 -8.003 3.792 -2.281 1.00 0.00 C ATOM 0 H ALA A 22 -6.404 5.450 -1.486 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.267 3.049 -0.399 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.601 2.907 -2.497 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.630 4.547 -1.807 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.595 4.190 -3.210 1.00 0.00 H new ATOM 339 N SER A 23 -5.137 2.550 -2.899 1.00 0.00 N ATOM 340 CA SER A 23 -4.201 1.563 -3.462 1.00 0.00 C ATOM 341 C SER A 23 -3.226 1.023 -2.408 1.00 0.00 C ATOM 342 O SER A 23 -3.034 -0.189 -2.296 1.00 0.00 O ATOM 343 CB SER A 23 -3.421 2.175 -4.638 1.00 0.00 C ATOM 344 OG SER A 23 -3.769 1.511 -5.837 1.00 0.00 O ATOM 0 H SER A 23 -5.053 3.474 -3.322 1.00 0.00 H new ATOM 0 HA SER A 23 -4.796 0.723 -3.820 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.645 3.238 -4.722 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.349 2.088 -4.461 1.00 0.00 H new ATOM 0 HG SER A 23 -3.272 1.904 -6.585 1.00 0.00 H new ATOM 350 N LEU A 24 -2.644 1.917 -1.603 1.00 0.00 N ATOM 351 CA LEU A 24 -1.727 1.558 -0.518 1.00 0.00 C ATOM 352 C LEU A 24 -2.436 0.712 0.559 1.00 0.00 C ATOM 353 O LEU A 24 -1.948 -0.334 0.979 1.00 0.00 O ATOM 354 CB LEU A 24 -1.128 2.860 0.056 1.00 0.00 C ATOM 355 CG LEU A 24 0.401 2.803 0.276 1.00 0.00 C ATOM 356 CD1 LEU A 24 1.100 3.998 -0.387 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.740 2.774 1.768 1.00 0.00 C ATOM 0 H LEU A 24 -2.798 2.922 -1.688 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.920 0.933 -0.900 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.357 3.683 -0.621 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.614 3.084 1.006 1.00 0.00 H new ATOM 0 HG LEU A 24 0.761 1.884 -0.186 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.174 3.932 -0.216 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.902 3.987 -1.459 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.721 4.925 0.042 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.822 2.734 1.895 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.352 3.673 2.247 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.288 1.894 2.227 1.00 0.00 H new ATOM 369 N ARG A 25 -3.625 1.135 0.988 1.00 0.00 N ATOM 370 CA ARG A 25 -4.485 0.427 1.933 1.00 0.00 C ATOM 371 C ARG A 25 -4.974 -0.896 1.363 1.00 0.00 C ATOM 372 O ARG A 25 -5.056 -1.868 2.106 1.00 0.00 O ATOM 373 CB ARG A 25 -5.688 1.299 2.318 1.00 0.00 C ATOM 374 CG ARG A 25 -5.988 1.171 3.813 1.00 0.00 C ATOM 375 CD ARG A 25 -7.214 2.012 4.195 1.00 0.00 C ATOM 376 NE ARG A 25 -8.446 1.526 3.547 1.00 0.00 N ATOM 377 CZ ARG A 25 -9.129 0.429 3.852 1.00 0.00 C ATOM 378 NH1 ARG A 25 -8.782 -0.357 4.847 1.00 0.00 N ATOM 379 NH2 ARG A 25 -10.190 0.102 3.154 1.00 0.00 N ATOM 0 H ARG A 25 -4.031 2.016 0.673 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.890 0.216 2.821 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.483 2.341 2.070 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.562 0.999 1.739 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.165 0.125 4.065 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.123 1.496 4.392 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.343 1.993 5.277 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.042 3.051 3.913 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.813 2.093 2.783 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.964 -0.132 5.413 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.331 -1.192 5.053 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.490 0.690 2.377 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.715 -0.741 3.388 1.00 0.00 H new ATOM 393 N HIS A 26 -5.281 -0.946 0.063 1.00 0.00 N ATOM 394 CA HIS A 26 -5.681 -2.162 -0.628 1.00 0.00 C ATOM 395 C HIS A 26 -4.633 -3.244 -0.433 1.00 0.00 C ATOM 396 O HIS A 26 -5.031 -4.325 -0.026 1.00 0.00 O ATOM 397 CB HIS A 26 -5.953 -1.926 -2.119 1.00 0.00 C ATOM 398 CG HIS A 26 -6.362 -3.172 -2.867 1.00 0.00 C ATOM 399 ND1 HIS A 26 -6.826 -4.348 -2.314 1.00 0.00 N ATOM 400 CD2 HIS A 26 -6.312 -3.345 -4.223 1.00 0.00 C ATOM 401 CE1 HIS A 26 -7.080 -5.199 -3.323 1.00 0.00 C ATOM 402 NE2 HIS A 26 -6.789 -4.628 -4.504 1.00 0.00 N ATOM 0 H HIS A 26 -5.256 -0.126 -0.543 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.622 -2.493 -0.188 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.738 -1.177 -2.222 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.057 -1.513 -2.582 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -6.953 -4.537 -1.320 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -5.966 -2.621 -4.946 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.464 -6.201 -3.202 1.00 0.00 H new ATOM 410 N TYR A 27 -3.341 -2.949 -0.643 1.00 0.00 N ATOM 411 CA TYR A 27 -2.218 -3.842 -0.326 1.00 0.00 C ATOM 412 C TYR A 27 -2.321 -4.432 1.090 1.00 0.00 C ATOM 413 O TYR A 27 -2.221 -5.651 1.272 1.00 0.00 O ATOM 414 CB TYR A 27 -0.886 -3.101 -0.548 1.00 0.00 C ATOM 415 CG TYR A 27 0.150 -3.206 0.560 1.00 0.00 C ATOM 416 CD1 TYR A 27 0.608 -4.470 0.972 1.00 0.00 C ATOM 417 CD2 TYR A 27 0.594 -2.051 1.232 1.00 0.00 C ATOM 418 CE1 TYR A 27 1.446 -4.580 2.092 1.00 0.00 C ATOM 419 CE2 TYR A 27 1.456 -2.155 2.337 1.00 0.00 C ATOM 420 CZ TYR A 27 1.896 -3.423 2.757 1.00 0.00 C ATOM 421 OH TYR A 27 2.793 -3.530 3.769 1.00 0.00 O ATOM 0 H TYR A 27 -3.042 -2.062 -1.048 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.258 -4.694 -1.004 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.438 -3.476 -1.468 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.107 -2.046 -0.708 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.315 -5.355 0.427 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.269 -1.077 0.896 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.747 -5.555 2.445 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.778 -1.267 2.860 1.00 0.00 H new ATOM 0 HH TYR A 27 2.999 -2.638 4.119 1.00 0.00 H new ATOM 431 N LEU A 28 -2.513 -3.570 2.093 1.00 0.00 N ATOM 432 CA LEU A 28 -2.653 -3.992 3.483 1.00 0.00 C ATOM 433 C LEU A 28 -3.907 -4.851 3.663 1.00 0.00 C ATOM 434 O LEU A 28 -3.839 -5.893 4.292 1.00 0.00 O ATOM 435 CB LEU A 28 -2.680 -2.770 4.415 1.00 0.00 C ATOM 436 CG LEU A 28 -1.346 -2.003 4.453 1.00 0.00 C ATOM 437 CD1 LEU A 28 -1.559 -0.595 5.007 1.00 0.00 C ATOM 438 CD2 LEU A 28 -0.309 -2.731 5.314 1.00 0.00 C ATOM 0 H LEU A 28 -2.575 -2.561 1.960 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.789 -4.602 3.749 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.471 -2.093 4.092 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.932 -3.097 5.424 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.972 -1.944 3.431 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.607 -0.064 5.028 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.261 -0.056 4.371 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.961 -0.659 6.018 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.622 -2.164 5.320 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.684 -2.825 6.333 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.126 -3.723 4.902 1.00 0.00 H new ATOM 450 N ASN A 29 -5.037 -4.485 3.064 1.00 0.00 N ATOM 451 CA ASN A 29 -6.238 -5.321 3.051 1.00 0.00 C ATOM 452 C ASN A 29 -6.111 -6.583 2.165 1.00 0.00 C ATOM 453 O ASN A 29 -6.985 -7.444 2.217 1.00 0.00 O ATOM 454 CB ASN A 29 -7.439 -4.441 2.633 1.00 0.00 C ATOM 455 CG ASN A 29 -8.467 -4.227 3.738 1.00 0.00 C ATOM 456 OD1 ASN A 29 -8.343 -4.655 4.870 1.00 0.00 O ATOM 457 ND2 ASN A 29 -9.550 -3.539 3.437 1.00 0.00 N ATOM 0 H ASN A 29 -5.148 -3.598 2.572 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.390 -5.713 4.057 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.068 -3.471 2.304 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.932 -4.901 1.777 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -10.264 -3.375 4.147 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -9.675 -3.171 2.494 1.00 0.00 H new ATOM 464 N LEU A 30 -5.053 -6.694 1.347 1.00 0.00 N ATOM 465 CA LEU A 30 -4.809 -7.759 0.372 1.00 0.00 C ATOM 466 C LEU A 30 -4.229 -8.984 1.077 1.00 0.00 C ATOM 467 O LEU A 30 -4.901 -10.003 1.225 1.00 0.00 O ATOM 468 CB LEU A 30 -3.873 -7.242 -0.758 1.00 0.00 C ATOM 469 CG LEU A 30 -4.419 -7.445 -2.170 1.00 0.00 C ATOM 470 CD1 LEU A 30 -3.695 -6.546 -3.179 1.00 0.00 C ATOM 471 CD2 LEU A 30 -4.357 -8.921 -2.573 1.00 0.00 C ATOM 0 H LEU A 30 -4.304 -6.001 1.351 1.00 0.00 H new ATOM 0 HA LEU A 30 -5.750 -8.057 -0.091 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.688 -6.179 -0.602 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.911 -7.748 -0.677 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.468 -7.150 -2.174 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -4.105 -6.713 -4.175 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.833 -5.501 -2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.631 -6.784 -3.180 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.751 -9.039 -3.582 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.322 -9.263 -2.545 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.953 -9.513 -1.879 1.00 0.00 H new ATOM 483 N VAL A 31 -2.967 -8.868 1.505 1.00 0.00 N ATOM 484 CA VAL A 31 -2.237 -9.928 2.211 1.00 0.00 C ATOM 485 C VAL A 31 -1.916 -9.513 3.646 1.00 0.00 C ATOM 486 O VAL A 31 -1.503 -10.357 4.431 1.00 0.00 O ATOM 487 CB VAL A 31 -0.967 -10.335 1.431 1.00 0.00 C ATOM 488 CG1 VAL A 31 -0.231 -11.527 2.072 1.00 0.00 C ATOM 489 CG2 VAL A 31 -1.284 -10.663 -0.042 1.00 0.00 C ATOM 0 H VAL A 31 -2.415 -8.021 1.369 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.880 -10.806 2.267 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.308 -9.468 1.472 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.653 -11.769 1.482 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.070 -11.266 3.086 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.895 -12.391 2.102 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.366 -10.945 -0.558 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.993 -11.489 -0.086 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.717 -9.787 -0.525 1.00 0.00 H new