USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 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 USER MOD Single : A 18 SER OG : rot 180:sc= 0 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 HD1:sc= -0.0359 X(o=-0.036,f=-0.39) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 70 N PRO A 5 3.976 0.492 -3.833 1.00 0.00 N ATOM 71 CA PRO A 5 4.303 1.727 -4.538 1.00 0.00 C ATOM 72 C PRO A 5 4.943 2.752 -3.591 1.00 0.00 C ATOM 73 O PRO A 5 4.841 2.637 -2.368 1.00 0.00 O ATOM 74 CB PRO A 5 2.985 2.228 -5.138 1.00 0.00 C ATOM 75 CG PRO A 5 1.879 1.538 -4.340 1.00 0.00 C ATOM 76 CD PRO A 5 2.545 0.390 -3.586 1.00 0.00 C ATOM 0 HA PRO A 5 5.042 1.563 -5.322 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.906 3.312 -5.060 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.917 1.979 -6.197 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.407 2.235 -3.648 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.097 1.166 -5.002 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.332 0.455 -2.519 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.162 -0.571 -3.930 1.00 0.00 H new ATOM 84 N GLU A 6 5.602 3.765 -4.162 1.00 0.00 N ATOM 85 CA GLU A 6 6.238 4.822 -3.378 1.00 0.00 C ATOM 86 C GLU A 6 5.186 5.753 -2.744 1.00 0.00 C ATOM 87 O GLU A 6 4.119 6.001 -3.313 1.00 0.00 O ATOM 88 CB GLU A 6 7.211 5.622 -4.262 1.00 0.00 C ATOM 89 CG GLU A 6 8.354 6.258 -3.450 1.00 0.00 C ATOM 90 CD GLU A 6 9.565 5.323 -3.338 1.00 0.00 C ATOM 91 OE1 GLU A 6 9.530 4.435 -2.454 1.00 0.00 O ATOM 92 OE2 GLU A 6 10.514 5.511 -4.132 1.00 0.00 O ATOM 0 H GLU A 6 5.708 3.873 -5.171 1.00 0.00 H new ATOM 0 HA GLU A 6 6.800 4.358 -2.568 1.00 0.00 H new ATOM 0 HB2 GLU A 6 7.632 4.964 -5.022 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.662 6.404 -4.786 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.659 7.192 -3.922 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.995 6.508 -2.452 1.00 0.00 H new ATOM 99 N TYR A 7 5.512 6.297 -1.568 1.00 0.00 N ATOM 100 CA TYR A 7 4.708 7.292 -0.866 1.00 0.00 C ATOM 101 C TYR A 7 4.839 8.681 -1.532 1.00 0.00 C ATOM 102 O TYR A 7 5.952 9.094 -1.871 1.00 0.00 O ATOM 103 CB TYR A 7 5.151 7.315 0.607 1.00 0.00 C ATOM 104 CG TYR A 7 4.769 8.561 1.386 1.00 0.00 C ATOM 105 CD1 TYR A 7 3.520 8.648 2.033 1.00 0.00 C ATOM 106 CD2 TYR A 7 5.670 9.641 1.442 1.00 0.00 C ATOM 107 CE1 TYR A 7 3.162 9.831 2.709 1.00 0.00 C ATOM 108 CE2 TYR A 7 5.328 10.814 2.136 1.00 0.00 C ATOM 109 CZ TYR A 7 4.062 10.917 2.753 1.00 0.00 C ATOM 110 OH TYR A 7 3.688 12.081 3.351 1.00 0.00 O ATOM 0 H TYR A 7 6.366 6.049 -1.068 1.00 0.00 H new ATOM 0 HA TYR A 7 3.652 7.027 -0.918 1.00 0.00 H new ATOM 0 HB2 TYR A 7 4.723 6.448 1.110 1.00 0.00 H new ATOM 0 HB3 TYR A 7 6.235 7.203 0.644 1.00 0.00 H new ATOM 0 HD1 TYR A 7 2.839 7.810 2.011 1.00 0.00 H new ATOM 0 HD2 TYR A 7 6.628 9.568 0.949 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.200 9.907 3.193 1.00 0.00 H new ATOM 0 HE2 TYR A 7 6.030 11.633 2.197 1.00 0.00 H new ATOM 0 HH TYR A 7 4.423 12.727 3.297 1.00 0.00 H new ATOM 120 N PRO A 8 3.730 9.429 -1.697 1.00 0.00 N ATOM 121 CA PRO A 8 3.743 10.795 -2.210 1.00 0.00 C ATOM 122 C PRO A 8 4.278 11.791 -1.169 1.00 0.00 C ATOM 123 O PRO A 8 3.711 11.919 -0.086 1.00 0.00 O ATOM 124 CB PRO A 8 2.291 11.105 -2.575 1.00 0.00 C ATOM 125 CG PRO A 8 1.467 10.182 -1.675 1.00 0.00 C ATOM 126 CD PRO A 8 2.375 9.005 -1.372 1.00 0.00 C ATOM 0 HA PRO A 8 4.407 10.888 -3.069 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.051 12.153 -2.395 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.096 10.910 -3.629 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.165 10.692 -0.760 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.555 9.857 -2.175 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.300 8.718 -0.323 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.090 8.134 -1.962 1.00 0.00 H new ATOM 134 N GLY A 9 5.350 12.515 -1.518 1.00 0.00 N ATOM 135 CA GLY A 9 5.976 13.548 -0.682 1.00 0.00 C ATOM 136 C GLY A 9 5.045 14.714 -0.305 1.00 0.00 C ATOM 137 O GLY A 9 3.892 14.783 -0.730 1.00 0.00 O ATOM 0 H GLY A 9 5.819 12.395 -2.416 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.344 13.083 0.233 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.843 13.947 -1.208 1.00 0.00 H new ATOM 141 N GLU A 10 5.559 15.675 0.473 1.00 0.00 N ATOM 142 CA GLU A 10 4.820 16.847 0.985 1.00 0.00 C ATOM 143 C GLU A 10 4.476 17.912 -0.085 1.00 0.00 C ATOM 144 O GLU A 10 4.503 19.112 0.180 1.00 0.00 O ATOM 145 CB GLU A 10 5.547 17.418 2.222 1.00 0.00 C ATOM 146 CG GLU A 10 6.906 18.090 1.956 1.00 0.00 C ATOM 147 CD GLU A 10 7.768 18.118 3.230 1.00 0.00 C ATOM 148 OE1 GLU A 10 7.518 18.992 4.103 1.00 0.00 O ATOM 149 OE2 GLU A 10 8.652 17.240 3.324 1.00 0.00 O ATOM 0 H GLU A 10 6.533 15.662 0.776 1.00 0.00 H new ATOM 0 HA GLU A 10 3.835 16.500 1.296 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.892 18.146 2.700 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.698 16.608 2.936 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.433 17.552 1.168 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.748 19.107 1.597 1.00 0.00 H new ATOM 156 N ASP A 11 4.140 17.474 -1.304 1.00 0.00 N ATOM 157 CA ASP A 11 3.799 18.324 -2.442 1.00 0.00 C ATOM 158 C ASP A 11 2.837 17.588 -3.393 1.00 0.00 C ATOM 159 O ASP A 11 3.237 16.973 -4.383 1.00 0.00 O ATOM 160 CB ASP A 11 5.082 18.806 -3.141 1.00 0.00 C ATOM 161 CG ASP A 11 4.814 20.086 -3.941 1.00 0.00 C ATOM 162 OD1 ASP A 11 4.503 21.124 -3.308 1.00 0.00 O ATOM 163 OD2 ASP A 11 4.897 20.013 -5.185 1.00 0.00 O ATOM 0 H ASP A 11 4.098 16.480 -1.529 1.00 0.00 H new ATOM 0 HA ASP A 11 3.272 19.212 -2.094 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.859 18.991 -2.399 1.00 0.00 H new ATOM 0 HB3 ASP A 11 5.455 18.027 -3.806 1.00 0.00 H new ATOM 168 N ALA A 12 1.544 17.605 -3.055 1.00 0.00 N ATOM 169 CA ALA A 12 0.482 17.032 -3.875 1.00 0.00 C ATOM 170 C ALA A 12 -0.875 17.669 -3.542 1.00 0.00 C ATOM 171 O ALA A 12 -0.992 18.454 -2.599 1.00 0.00 O ATOM 172 CB ALA A 12 0.431 15.514 -3.664 1.00 0.00 C ATOM 0 H ALA A 12 1.205 18.025 -2.190 1.00 0.00 H new ATOM 0 HA ALA A 12 0.698 17.240 -4.923 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.363 15.088 -4.277 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.386 15.075 -3.951 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.233 15.299 -2.614 1.00 0.00 H new ATOM 178 N SER A 13 -1.905 17.304 -4.314 1.00 0.00 N ATOM 179 CA SER A 13 -3.284 17.741 -4.094 1.00 0.00 C ATOM 180 C SER A 13 -3.971 16.983 -2.947 1.00 0.00 C ATOM 181 O SER A 13 -3.603 15.842 -2.663 1.00 0.00 O ATOM 182 CB SER A 13 -4.079 17.562 -5.394 1.00 0.00 C ATOM 183 OG SER A 13 -4.093 18.793 -6.085 1.00 0.00 O ATOM 0 H SER A 13 -1.800 16.688 -5.120 1.00 0.00 H new ATOM 0 HA SER A 13 -3.258 18.791 -3.803 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.626 16.787 -6.011 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.097 17.240 -5.174 1.00 0.00 H new ATOM 0 HG SER A 13 -4.597 18.694 -6.920 1.00 0.00 H new ATOM 189 N PRO A 14 -5.043 17.553 -2.352 1.00 0.00 N ATOM 190 CA PRO A 14 -5.800 16.907 -1.279 1.00 0.00 C ATOM 191 C PRO A 14 -6.595 15.682 -1.756 1.00 0.00 C ATOM 192 O PRO A 14 -7.107 14.934 -0.931 1.00 0.00 O ATOM 193 CB PRO A 14 -6.706 17.998 -0.695 1.00 0.00 C ATOM 194 CG PRO A 14 -6.864 19.030 -1.812 1.00 0.00 C ATOM 195 CD PRO A 14 -5.666 18.815 -2.736 1.00 0.00 C ATOM 0 HA PRO A 14 -5.127 16.502 -0.524 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.672 17.590 -0.397 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.261 18.445 0.194 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.803 18.889 -2.347 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.874 20.044 -1.412 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.985 18.785 -3.778 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.957 19.638 -2.643 1.00 0.00 H new ATOM 203 N GLU A 15 -6.659 15.448 -3.073 1.00 0.00 N ATOM 204 CA GLU A 15 -7.310 14.297 -3.687 1.00 0.00 C ATOM 205 C GLU A 15 -6.313 13.162 -3.951 1.00 0.00 C ATOM 206 O GLU A 15 -6.552 12.043 -3.505 1.00 0.00 O ATOM 207 CB GLU A 15 -8.004 14.729 -4.990 1.00 0.00 C ATOM 208 CG GLU A 15 -9.371 14.050 -5.138 1.00 0.00 C ATOM 209 CD GLU A 15 -10.527 14.735 -4.368 1.00 0.00 C ATOM 210 OE1 GLU A 15 -10.461 15.953 -4.045 1.00 0.00 O ATOM 211 OE2 GLU A 15 -11.500 13.992 -4.109 1.00 0.00 O ATOM 0 H GLU A 15 -6.243 16.079 -3.758 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.059 13.914 -2.993 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.129 15.812 -4.997 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.374 14.475 -5.843 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.630 14.014 -6.196 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.287 13.019 -4.796 1.00 0.00 H new ATOM 218 N GLU A 16 -5.190 13.450 -4.634 1.00 0.00 N ATOM 219 CA GLU A 16 -4.153 12.473 -4.993 1.00 0.00 C ATOM 220 C GLU A 16 -3.770 11.614 -3.794 1.00 0.00 C ATOM 221 O GLU A 16 -3.788 10.395 -3.905 1.00 0.00 O ATOM 222 CB GLU A 16 -2.899 13.171 -5.570 1.00 0.00 C ATOM 223 CG GLU A 16 -2.592 12.772 -7.018 1.00 0.00 C ATOM 224 CD GLU A 16 -3.694 13.222 -7.979 1.00 0.00 C ATOM 225 OE1 GLU A 16 -3.634 14.400 -8.407 1.00 0.00 O ATOM 226 OE2 GLU A 16 -4.573 12.374 -8.251 1.00 0.00 O ATOM 0 H GLU A 16 -4.976 14.393 -4.958 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.570 11.826 -5.764 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.038 14.251 -5.520 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.039 12.931 -4.945 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.643 13.212 -7.322 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.476 11.690 -7.080 1.00 0.00 H new ATOM 233 N LEU A 17 -3.473 12.237 -2.647 1.00 0.00 N ATOM 234 CA LEU A 17 -3.093 11.528 -1.424 1.00 0.00 C ATOM 235 C LEU A 17 -4.248 10.691 -0.877 1.00 0.00 C ATOM 236 O LEU A 17 -4.068 9.512 -0.580 1.00 0.00 O ATOM 237 CB LEU A 17 -2.572 12.508 -0.354 1.00 0.00 C ATOM 238 CG LEU A 17 -1.573 13.565 -0.863 1.00 0.00 C ATOM 239 CD1 LEU A 17 -0.874 14.256 0.307 1.00 0.00 C ATOM 240 CD2 LEU A 17 -0.527 12.955 -1.792 1.00 0.00 C ATOM 0 H LEU A 17 -3.490 13.252 -2.543 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.284 10.845 -1.683 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.424 13.021 0.091 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.095 11.934 0.440 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.147 14.300 -1.428 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.173 14.998 -0.075 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.617 14.748 0.935 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.333 13.516 0.896 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.158 13.733 -2.129 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.031 12.187 -1.257 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.022 12.509 -2.655 1.00 0.00 H new ATOM 252 N SER A 18 -5.439 11.293 -0.783 1.00 0.00 N ATOM 253 CA SER A 18 -6.676 10.648 -0.332 1.00 0.00 C ATOM 254 C SER A 18 -7.017 9.400 -1.165 1.00 0.00 C ATOM 255 O SER A 18 -7.508 8.408 -0.628 1.00 0.00 O ATOM 256 CB SER A 18 -7.815 11.678 -0.370 1.00 0.00 C ATOM 257 OG SER A 18 -8.728 11.438 0.681 1.00 0.00 O ATOM 0 H SER A 18 -5.572 12.274 -1.027 1.00 0.00 H new ATOM 0 HA SER A 18 -6.536 10.298 0.691 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.407 12.685 -0.284 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.331 11.624 -1.329 1.00 0.00 H new ATOM 0 HG SER A 18 -9.448 12.102 0.647 1.00 0.00 H new ATOM 263 N ARG A 19 -6.700 9.432 -2.469 1.00 0.00 N ATOM 264 CA ARG A 19 -6.835 8.332 -3.432 1.00 0.00 C ATOM 265 C ARG A 19 -5.698 7.314 -3.321 1.00 0.00 C ATOM 266 O ARG A 19 -5.968 6.119 -3.194 1.00 0.00 O ATOM 267 CB ARG A 19 -6.870 8.916 -4.852 1.00 0.00 C ATOM 268 CG ARG A 19 -8.126 9.756 -5.114 1.00 0.00 C ATOM 269 CD ARG A 19 -9.352 8.891 -5.446 1.00 0.00 C ATOM 270 NE ARG A 19 -9.713 9.002 -6.871 1.00 0.00 N ATOM 271 CZ ARG A 19 -10.239 10.071 -7.463 1.00 0.00 C ATOM 272 NH1 ARG A 19 -10.551 11.161 -6.797 1.00 0.00 N ATOM 273 NH2 ARG A 19 -10.452 10.071 -8.756 1.00 0.00 N ATOM 0 H ARG A 19 -6.321 10.274 -2.902 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.761 7.803 -3.208 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.985 9.533 -5.009 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.824 8.103 -5.576 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.342 10.365 -4.236 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.935 10.442 -5.939 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.143 7.850 -5.201 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.196 9.200 -4.829 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.544 8.184 -7.457 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.391 11.207 -5.791 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.953 11.960 -7.287 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.214 9.250 -9.312 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.855 10.892 -9.206 1.00 0.00 H new ATOM 287 N TYR A 20 -4.440 7.774 -3.341 1.00 0.00 N ATOM 288 CA TYR A 20 -3.236 6.964 -3.125 1.00 0.00 C ATOM 289 C TYR A 20 -3.390 6.090 -1.891 1.00 0.00 C ATOM 290 O TYR A 20 -3.111 4.897 -1.946 1.00 0.00 O ATOM 291 CB TYR A 20 -1.991 7.850 -2.941 1.00 0.00 C ATOM 292 CG TYR A 20 -0.975 7.747 -4.053 1.00 0.00 C ATOM 293 CD1 TYR A 20 -0.015 6.717 -4.012 1.00 0.00 C ATOM 294 CD2 TYR A 20 -0.956 8.694 -5.093 1.00 0.00 C ATOM 295 CE1 TYR A 20 0.984 6.647 -4.998 1.00 0.00 C ATOM 296 CE2 TYR A 20 0.046 8.631 -6.081 1.00 0.00 C ATOM 297 CZ TYR A 20 1.024 7.610 -6.028 1.00 0.00 C ATOM 298 OH TYR A 20 2.021 7.564 -6.952 1.00 0.00 O ATOM 0 H TYR A 20 -4.226 8.756 -3.514 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.108 6.340 -4.010 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.310 8.889 -2.854 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.508 7.585 -2.000 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.047 5.981 -3.222 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.708 9.468 -5.134 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.720 5.857 -4.967 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.068 9.360 -6.877 1.00 0.00 H new ATOM 0 HH TYR A 20 1.906 8.295 -7.594 1.00 0.00 H new ATOM 308 N TYR A 21 -3.889 6.682 -0.801 1.00 0.00 N ATOM 309 CA TYR A 21 -4.245 5.997 0.425 1.00 0.00 C ATOM 310 C TYR A 21 -5.097 4.758 0.181 1.00 0.00 C ATOM 311 O TYR A 21 -4.748 3.710 0.708 1.00 0.00 O ATOM 312 CB TYR A 21 -4.997 6.957 1.352 1.00 0.00 C ATOM 313 CG TYR A 21 -4.166 7.544 2.472 1.00 0.00 C ATOM 314 CD1 TYR A 21 -3.458 6.699 3.351 1.00 0.00 C ATOM 315 CD2 TYR A 21 -4.129 8.939 2.650 1.00 0.00 C ATOM 316 CE1 TYR A 21 -2.696 7.252 4.398 1.00 0.00 C ATOM 317 CE2 TYR A 21 -3.381 9.496 3.701 1.00 0.00 C ATOM 318 CZ TYR A 21 -2.659 8.655 4.574 1.00 0.00 C ATOM 319 OH TYR A 21 -1.931 9.199 5.584 1.00 0.00 O ATOM 0 H TYR A 21 -4.058 7.687 -0.757 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.316 5.666 0.889 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.402 7.773 0.754 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.845 6.429 1.787 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.500 5.628 3.221 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.676 9.583 1.978 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.142 6.607 5.064 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.359 10.567 3.840 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.015 10.175 5.559 1.00 0.00 H new ATOM 329 N ALA A 22 -6.190 4.859 -0.584 1.00 0.00 N ATOM 330 CA ALA A 22 -7.044 3.721 -0.920 1.00 0.00 C ATOM 331 C ALA A 22 -6.285 2.666 -1.732 1.00 0.00 C ATOM 332 O ALA A 22 -6.381 1.481 -1.423 1.00 0.00 O ATOM 333 CB ALA A 22 -8.281 4.214 -1.679 1.00 0.00 C ATOM 0 H ALA A 22 -6.506 5.740 -0.989 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.361 3.242 0.006 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.917 3.365 -1.929 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.837 4.912 -1.054 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.970 4.716 -2.595 1.00 0.00 H new ATOM 339 N SER A 23 -5.501 3.088 -2.733 1.00 0.00 N ATOM 340 CA SER A 23 -4.649 2.189 -3.524 1.00 0.00 C ATOM 341 C SER A 23 -3.634 1.438 -2.648 1.00 0.00 C ATOM 342 O SER A 23 -3.454 0.229 -2.786 1.00 0.00 O ATOM 343 CB SER A 23 -3.920 2.988 -4.608 1.00 0.00 C ATOM 344 OG SER A 23 -3.573 2.132 -5.671 1.00 0.00 O ATOM 0 H SER A 23 -5.439 4.065 -3.018 1.00 0.00 H new ATOM 0 HA SER A 23 -5.294 1.442 -3.988 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.557 3.795 -4.970 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.025 3.451 -4.193 1.00 0.00 H new ATOM 0 HG SER A 23 -3.108 2.644 -6.365 1.00 0.00 H new ATOM 350 N LEU A 24 -3.019 2.139 -1.689 1.00 0.00 N ATOM 351 CA LEU A 24 -2.148 1.550 -0.679 1.00 0.00 C ATOM 352 C LEU A 24 -2.941 0.603 0.241 1.00 0.00 C ATOM 353 O LEU A 24 -2.570 -0.558 0.419 1.00 0.00 O ATOM 354 CB LEU A 24 -1.412 2.662 0.109 1.00 0.00 C ATOM 355 CG LEU A 24 0.118 2.541 -0.018 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.639 3.272 -1.257 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.849 3.072 1.218 1.00 0.00 C ATOM 0 H LEU A 24 -3.118 3.150 -1.596 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.387 0.945 -1.172 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.730 3.638 -0.258 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.694 2.609 1.161 1.00 0.00 H new ATOM 0 HG LEU A 24 0.325 1.475 -0.112 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.722 3.165 -1.314 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.185 2.843 -2.150 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.382 4.329 -1.191 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.925 2.964 1.079 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.605 4.125 1.361 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.538 2.506 2.096 1.00 0.00 H new ATOM 369 N ARG A 25 -4.060 1.074 0.810 1.00 0.00 N ATOM 370 CA ARG A 25 -4.947 0.281 1.673 1.00 0.00 C ATOM 371 C ARG A 25 -5.445 -0.990 0.992 1.00 0.00 C ATOM 372 O ARG A 25 -5.603 -2.009 1.656 1.00 0.00 O ATOM 373 CB ARG A 25 -6.124 1.108 2.221 1.00 0.00 C ATOM 374 CG ARG A 25 -5.964 1.339 3.731 1.00 0.00 C ATOM 375 CD ARG A 25 -7.151 2.112 4.318 1.00 0.00 C ATOM 376 NE ARG A 25 -7.131 3.543 3.954 1.00 0.00 N ATOM 377 CZ ARG A 25 -6.401 4.502 4.509 1.00 0.00 C ATOM 378 NH1 ARG A 25 -5.527 4.262 5.461 1.00 0.00 N ATOM 379 NH2 ARG A 25 -6.527 5.742 4.105 1.00 0.00 N ATOM 0 H ARG A 25 -4.380 2.034 0.681 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.336 -0.024 2.522 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.174 2.066 1.704 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.063 0.590 2.024 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.870 0.379 4.238 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.043 1.890 3.919 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.081 1.664 3.967 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.141 2.017 5.404 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.747 3.826 3.191 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.390 3.310 5.799 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.986 5.028 5.861 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.187 5.972 3.362 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.965 6.478 4.533 1.00 0.00 H new ATOM 393 N HIS A 26 -5.632 -0.958 -0.329 1.00 0.00 N ATOM 394 CA HIS A 26 -5.986 -2.131 -1.113 1.00 0.00 C ATOM 395 C HIS A 26 -4.934 -3.241 -0.967 1.00 0.00 C ATOM 396 O HIS A 26 -5.298 -4.368 -0.621 1.00 0.00 O ATOM 397 CB HIS A 26 -6.211 -1.744 -2.581 1.00 0.00 C ATOM 398 CG HIS A 26 -6.677 -2.902 -3.427 1.00 0.00 C ATOM 399 ND1 HIS A 26 -7.248 -4.063 -2.956 1.00 0.00 N ATOM 400 CD2 HIS A 26 -6.554 -3.022 -4.786 1.00 0.00 C ATOM 401 CE1 HIS A 26 -7.464 -4.865 -4.008 1.00 0.00 C ATOM 402 NE2 HIS A 26 -7.079 -4.271 -5.147 1.00 0.00 N ATOM 0 H HIS A 26 -5.540 -0.107 -0.884 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.922 -2.534 -0.727 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.949 -0.943 -2.632 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.283 -1.349 -2.994 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.130 -2.289 -5.456 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.890 -5.855 -3.947 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -7.153 -4.653 -6.090 1.00 0.00 H new ATOM 410 N TYR A 27 -3.645 -2.929 -1.174 1.00 0.00 N ATOM 411 CA TYR A 27 -2.559 -3.886 -0.931 1.00 0.00 C ATOM 412 C TYR A 27 -2.514 -4.308 0.547 1.00 0.00 C ATOM 413 O TYR A 27 -2.366 -5.496 0.833 1.00 0.00 O ATOM 414 CB TYR A 27 -1.198 -3.359 -1.448 1.00 0.00 C ATOM 415 CG TYR A 27 -0.193 -2.916 -0.391 1.00 0.00 C ATOM 416 CD1 TYR A 27 0.425 -3.870 0.443 1.00 0.00 C ATOM 417 CD2 TYR A 27 0.117 -1.554 -0.224 1.00 0.00 C ATOM 418 CE1 TYR A 27 1.266 -3.463 1.495 1.00 0.00 C ATOM 419 CE2 TYR A 27 0.966 -1.140 0.820 1.00 0.00 C ATOM 420 CZ TYR A 27 1.528 -2.091 1.691 1.00 0.00 C ATOM 421 OH TYR A 27 2.309 -1.677 2.726 1.00 0.00 O ATOM 0 H TYR A 27 -3.331 -2.019 -1.510 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.770 -4.785 -1.509 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.736 -4.141 -2.051 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.389 -2.516 -2.112 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.251 -4.922 0.273 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.299 -0.822 -0.900 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.709 -4.198 2.150 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.186 -0.091 0.952 1.00 0.00 H new ATOM 0 HH TYR A 27 2.384 -0.700 2.709 1.00 0.00 H new ATOM 431 N LEU A 28 -2.682 -3.362 1.485 1.00 0.00 N ATOM 432 CA LEU A 28 -2.714 -3.644 2.928 1.00 0.00 C ATOM 433 C LEU A 28 -3.850 -4.611 3.308 1.00 0.00 C ATOM 434 O LEU A 28 -3.705 -5.378 4.256 1.00 0.00 O ATOM 435 CB LEU A 28 -2.843 -2.327 3.713 1.00 0.00 C ATOM 436 CG LEU A 28 -1.556 -1.476 3.717 1.00 0.00 C ATOM 437 CD1 LEU A 28 -1.869 0.023 3.815 1.00 0.00 C ATOM 438 CD2 LEU A 28 -0.629 -1.888 4.872 1.00 0.00 C ATOM 0 H LEU A 28 -2.800 -2.374 1.261 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.777 -4.135 3.191 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.655 -1.739 3.286 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.121 -2.554 4.742 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.049 -1.659 2.770 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.938 0.590 3.815 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.477 0.324 2.962 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.415 0.221 4.738 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.271 -1.274 4.853 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.145 -1.746 5.821 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.354 -2.937 4.762 1.00 0.00 H new ATOM 450 N ASN A 29 -4.953 -4.630 2.551 1.00 0.00 N ATOM 451 CA ASN A 29 -6.002 -5.632 2.704 1.00 0.00 C ATOM 452 C ASN A 29 -5.565 -6.999 2.156 1.00 0.00 C ATOM 453 O ASN A 29 -5.843 -8.013 2.776 1.00 0.00 O ATOM 454 CB ASN A 29 -7.298 -5.144 2.033 1.00 0.00 C ATOM 455 CG ASN A 29 -8.490 -5.280 2.970 1.00 0.00 C ATOM 456 OD1 ASN A 29 -8.639 -4.543 3.930 1.00 0.00 O ATOM 457 ND2 ASN A 29 -9.381 -6.217 2.725 1.00 0.00 N ATOM 0 H ASN A 29 -5.139 -3.948 1.816 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.193 -5.767 3.768 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.185 -4.102 1.733 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.479 -5.719 1.125 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -10.190 -6.323 3.336 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -9.262 -6.837 1.924 1.00 0.00 H new ATOM 464 N LEU A 30 -4.866 -7.055 1.017 1.00 0.00 N ATOM 465 CA LEU A 30 -4.351 -8.312 0.451 1.00 0.00 C ATOM 466 C LEU A 30 -3.170 -8.896 1.253 1.00 0.00 C ATOM 467 O LEU A 30 -2.891 -10.090 1.144 1.00 0.00 O ATOM 468 CB LEU A 30 -4.001 -8.095 -1.035 1.00 0.00 C ATOM 469 CG LEU A 30 -5.161 -8.350 -2.024 1.00 0.00 C ATOM 470 CD1 LEU A 30 -5.369 -9.850 -2.260 1.00 0.00 C ATOM 471 CD2 LEU A 30 -6.499 -7.728 -1.603 1.00 0.00 C ATOM 0 H LEU A 30 -4.640 -6.231 0.460 1.00 0.00 H new ATOM 0 HA LEU A 30 -5.136 -9.065 0.523 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.652 -7.071 -1.164 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.170 -8.750 -1.296 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.850 -7.856 -2.944 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.191 -9.998 -2.960 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.458 -10.283 -2.674 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.605 -10.338 -1.314 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -7.257 -7.955 -2.352 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.805 -8.139 -0.641 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.387 -6.647 -1.516 1.00 0.00 H new ATOM 483 N VAL A 31 -2.527 -8.095 2.112 1.00 0.00 N ATOM 484 CA VAL A 31 -1.530 -8.545 3.099 1.00 0.00 C ATOM 485 C VAL A 31 -2.104 -9.539 4.120 1.00 0.00 C ATOM 486 O VAL A 31 -1.343 -10.320 4.691 1.00 0.00 O ATOM 487 CB VAL A 31 -0.873 -7.320 3.780 1.00 0.00 C ATOM 488 CG1 VAL A 31 -0.245 -7.573 5.157 1.00 0.00 C ATOM 489 CG2 VAL A 31 0.212 -6.750 2.862 1.00 0.00 C ATOM 0 H VAL A 31 -2.688 -7.088 2.143 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.759 -9.099 2.564 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.697 -6.626 3.949 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.184 -6.646 5.537 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.011 -7.928 5.847 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.539 -8.325 5.067 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.676 -5.887 3.339 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.969 -7.512 2.676 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.235 -6.444 1.916 1.00 0.00 H new