USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 221 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0397 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 165:sc= -0.83 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= -0.0213 X(o=-0.021,f=-0.21) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.714 K(o=-0.71,f=-2.6) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 10.786 -4.556 -8.340 1.00 0.00 N ATOM 49 CA LYS A 4 10.028 -3.985 -7.237 1.00 0.00 C ATOM 50 C LYS A 4 10.422 -2.502 -7.084 1.00 0.00 C ATOM 51 O LYS A 4 11.596 -2.176 -7.281 1.00 0.00 O ATOM 52 CB LYS A 4 10.368 -4.809 -5.979 1.00 0.00 C ATOM 53 CG LYS A 4 9.754 -4.263 -4.681 1.00 0.00 C ATOM 54 CD LYS A 4 10.378 -4.896 -3.430 1.00 0.00 C ATOM 55 CE LYS A 4 10.567 -3.833 -2.339 1.00 0.00 C ATOM 56 NZ LYS A 4 11.583 -4.256 -1.348 1.00 0.00 N ATOM 0 HA LYS A 4 8.952 -4.023 -7.407 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.026 -5.833 -6.126 1.00 0.00 H new ATOM 0 HB3 LYS A 4 11.451 -4.848 -5.866 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.889 -3.182 -4.644 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.680 -4.450 -4.683 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.738 -5.697 -3.061 1.00 0.00 H new ATOM 0 HD3 LYS A 4 11.339 -5.345 -3.681 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.870 -2.891 -2.795 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.617 -3.652 -1.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.689 -3.518 -0.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.280 -5.143 -0.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.494 -4.405 -1.827 1.00 0.00 H new ATOM 70 N PRO A 5 9.478 -1.617 -6.714 1.00 0.00 N ATOM 71 CA PRO A 5 9.716 -0.207 -6.460 1.00 0.00 C ATOM 72 C PRO A 5 10.518 -0.068 -5.177 1.00 0.00 C ATOM 73 O PRO A 5 10.249 -0.756 -4.187 1.00 0.00 O ATOM 74 CB PRO A 5 8.332 0.442 -6.325 1.00 0.00 C ATOM 75 CG PRO A 5 7.434 -0.704 -5.869 1.00 0.00 C ATOM 76 CD PRO A 5 8.074 -1.903 -6.554 1.00 0.00 C ATOM 0 HA PRO A 5 10.282 0.274 -7.258 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.341 1.256 -5.600 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.994 0.863 -7.272 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.428 -0.810 -4.784 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.400 -0.560 -6.181 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.933 -2.805 -5.958 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.608 -2.085 -7.522 1.00 0.00 H new ATOM 84 N GLU A 6 11.506 0.824 -5.189 1.00 0.00 N ATOM 85 CA GLU A 6 12.285 1.033 -3.983 1.00 0.00 C ATOM 86 C GLU A 6 11.416 1.639 -2.862 1.00 0.00 C ATOM 87 O GLU A 6 10.509 2.432 -3.126 1.00 0.00 O ATOM 88 CB GLU A 6 13.500 1.943 -4.266 1.00 0.00 C ATOM 89 CG GLU A 6 14.742 1.209 -4.794 1.00 0.00 C ATOM 90 CD GLU A 6 15.522 0.495 -3.673 1.00 0.00 C ATOM 91 OE1 GLU A 6 15.099 -0.620 -3.277 1.00 0.00 O ATOM 92 OE2 GLU A 6 16.537 1.062 -3.209 1.00 0.00 O ATOM 0 H GLU A 6 11.776 1.393 -5.992 1.00 0.00 H new ATOM 0 HA GLU A 6 12.649 0.061 -3.649 1.00 0.00 H new ATOM 0 HB2 GLU A 6 13.207 2.702 -4.992 1.00 0.00 H new ATOM 0 HB3 GLU A 6 13.767 2.466 -3.348 1.00 0.00 H new ATOM 0 HG2 GLU A 6 14.438 0.479 -5.544 1.00 0.00 H new ATOM 0 HG3 GLU A 6 15.398 1.923 -5.292 1.00 0.00 H new ATOM 99 N ALA A 7 11.704 1.278 -1.606 1.00 0.00 N ATOM 100 CA ALA A 7 10.976 1.779 -0.438 1.00 0.00 C ATOM 101 C ALA A 7 11.045 3.286 -0.277 1.00 0.00 C ATOM 102 O ALA A 7 12.122 3.867 -0.450 1.00 0.00 O ATOM 103 CB ALA A 7 11.482 1.052 0.819 1.00 0.00 C ATOM 0 H ALA A 7 12.453 0.626 -1.372 1.00 0.00 H new ATOM 0 HA ALA A 7 9.919 1.562 -0.591 1.00 0.00 H new ATOM 0 HB1 ALA A 7 10.945 1.420 1.693 1.00 0.00 H new ATOM 0 HB2 ALA A 7 11.312 -0.019 0.713 1.00 0.00 H new ATOM 0 HB3 ALA A 7 12.548 1.240 0.943 1.00 0.00 H new ATOM 109 N PRO A 8 9.904 3.934 0.061 1.00 0.00 N ATOM 110 CA PRO A 8 9.877 5.357 0.080 1.00 0.00 C ATOM 111 C PRO A 8 10.613 5.852 1.341 1.00 0.00 C ATOM 112 O PRO A 8 10.876 5.102 2.286 1.00 0.00 O ATOM 113 CB PRO A 8 8.388 5.761 0.041 1.00 0.00 C ATOM 114 CG PRO A 8 7.803 4.709 0.926 1.00 0.00 C ATOM 115 CD PRO A 8 8.541 3.496 0.338 1.00 0.00 C ATOM 0 HA PRO A 8 10.387 5.811 -0.769 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.220 6.767 0.425 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.976 5.732 -0.968 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.024 4.870 1.981 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.719 4.632 0.835 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.537 2.662 1.040 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.053 3.149 -0.573 1.00 0.00 H new ATOM 123 N GLY A 9 10.912 7.146 1.373 1.00 0.00 N ATOM 124 CA GLY A 9 11.704 7.748 2.447 1.00 0.00 C ATOM 125 C GLY A 9 12.491 8.982 2.010 1.00 0.00 C ATOM 126 O GLY A 9 13.538 9.258 2.582 1.00 0.00 O ATOM 0 H GLY A 9 10.614 7.809 0.658 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.040 8.023 3.266 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.399 7.003 2.836 1.00 0.00 H new ATOM 130 N GLU A 10 11.979 9.719 1.019 1.00 0.00 N ATOM 131 CA GLU A 10 12.574 10.931 0.442 1.00 0.00 C ATOM 132 C GLU A 10 11.639 12.129 0.683 1.00 0.00 C ATOM 133 O GLU A 10 11.343 12.900 -0.226 1.00 0.00 O ATOM 134 CB GLU A 10 12.846 10.728 -1.065 1.00 0.00 C ATOM 135 CG GLU A 10 13.977 9.745 -1.396 1.00 0.00 C ATOM 136 CD GLU A 10 14.350 9.728 -2.898 1.00 0.00 C ATOM 137 OE1 GLU A 10 13.591 10.268 -3.743 1.00 0.00 O ATOM 138 OE2 GLU A 10 15.431 9.177 -3.206 1.00 0.00 O ATOM 0 H GLU A 10 11.094 9.475 0.575 1.00 0.00 H new ATOM 0 HA GLU A 10 13.528 11.134 0.928 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.930 10.377 -1.540 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.084 11.695 -1.509 1.00 0.00 H new ATOM 0 HG2 GLU A 10 14.859 10.007 -0.812 1.00 0.00 H new ATOM 0 HG3 GLU A 10 13.679 8.742 -1.091 1.00 0.00 H new ATOM 145 N ASP A 11 11.107 12.250 1.908 1.00 0.00 N ATOM 146 CA ASP A 11 10.201 13.335 2.308 1.00 0.00 C ATOM 147 C ASP A 11 8.856 13.292 1.524 1.00 0.00 C ATOM 148 O ASP A 11 8.218 14.323 1.287 1.00 0.00 O ATOM 149 CB ASP A 11 10.965 14.685 2.289 1.00 0.00 C ATOM 150 CG ASP A 11 12.366 14.608 2.926 1.00 0.00 C ATOM 151 OD1 ASP A 11 12.476 14.000 4.018 1.00 0.00 O ATOM 152 OD2 ASP A 11 13.300 15.205 2.345 1.00 0.00 O ATOM 0 H ASP A 11 11.297 11.587 2.659 1.00 0.00 H new ATOM 0 HA ASP A 11 9.879 13.199 3.340 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.062 15.024 1.258 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.375 15.434 2.817 1.00 0.00 H new ATOM 157 N ALA A 12 8.430 12.067 1.140 1.00 0.00 N ATOM 158 CA ALA A 12 7.180 11.716 0.444 1.00 0.00 C ATOM 159 C ALA A 12 5.944 11.966 1.343 1.00 0.00 C ATOM 160 O ALA A 12 5.989 11.719 2.549 1.00 0.00 O ATOM 161 CB ALA A 12 7.239 10.241 -0.123 1.00 0.00 C ATOM 0 H ALA A 12 8.997 11.239 1.324 1.00 0.00 H new ATOM 0 HA ALA A 12 7.071 12.376 -0.416 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.303 10.009 -0.632 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.066 10.155 -0.828 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.388 9.541 0.699 1.00 0.00 H new ATOM 167 N SER A 13 4.828 12.429 0.760 1.00 0.00 N ATOM 168 CA SER A 13 3.519 12.551 1.423 1.00 0.00 C ATOM 169 C SER A 13 2.889 11.235 1.862 1.00 0.00 C ATOM 170 O SER A 13 3.180 10.166 1.337 1.00 0.00 O ATOM 171 CB SER A 13 2.537 13.348 0.531 1.00 0.00 C ATOM 172 OG SER A 13 2.722 13.012 -0.833 1.00 0.00 O ATOM 0 H SER A 13 4.810 12.738 -0.212 1.00 0.00 H new ATOM 0 HA SER A 13 3.718 13.092 2.348 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.510 13.134 0.828 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.694 14.417 0.673 1.00 0.00 H new ATOM 0 HG SER A 13 2.093 13.523 -1.384 1.00 0.00 H new ATOM 178 N PRO A 14 2.019 11.290 2.887 1.00 0.00 N ATOM 179 CA PRO A 14 1.686 10.115 3.651 1.00 0.00 C ATOM 180 C PRO A 14 0.704 9.213 2.911 1.00 0.00 C ATOM 181 O PRO A 14 0.723 7.992 3.045 1.00 0.00 O ATOM 182 CB PRO A 14 1.048 10.588 4.977 1.00 0.00 C ATOM 183 CG PRO A 14 0.681 12.031 4.667 1.00 0.00 C ATOM 184 CD PRO A 14 1.919 12.340 3.843 1.00 0.00 C ATOM 0 HA PRO A 14 2.592 9.533 3.824 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.173 9.994 5.241 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.746 10.517 5.812 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.248 12.131 4.106 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.586 12.654 5.556 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.830 13.309 3.352 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.808 12.382 4.473 1.00 0.00 H new ATOM 192 N GLU A 15 -0.159 9.840 2.115 1.00 0.00 N ATOM 193 CA GLU A 15 -1.060 9.156 1.203 1.00 0.00 C ATOM 194 C GLU A 15 -0.268 8.328 0.165 1.00 0.00 C ATOM 195 O GLU A 15 -0.646 7.196 -0.144 1.00 0.00 O ATOM 196 CB GLU A 15 -1.944 10.227 0.547 1.00 0.00 C ATOM 197 CG GLU A 15 -3.160 9.634 -0.180 1.00 0.00 C ATOM 198 CD GLU A 15 -4.314 9.209 0.747 1.00 0.00 C ATOM 199 OE1 GLU A 15 -4.167 9.343 1.984 1.00 0.00 O ATOM 200 OE2 GLU A 15 -5.356 8.782 0.197 1.00 0.00 O ATOM 0 H GLU A 15 -0.250 10.856 2.088 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.689 8.442 1.735 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.288 10.925 1.311 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.347 10.800 -0.162 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.535 10.369 -0.893 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.836 8.767 -0.756 1.00 0.00 H new ATOM 207 N GLU A 16 0.872 8.851 -0.327 1.00 0.00 N ATOM 208 CA GLU A 16 1.759 8.163 -1.282 1.00 0.00 C ATOM 209 C GLU A 16 2.354 6.887 -0.669 1.00 0.00 C ATOM 210 O GLU A 16 2.418 5.840 -1.317 1.00 0.00 O ATOM 211 CB GLU A 16 2.916 9.079 -1.727 1.00 0.00 C ATOM 212 CG GLU A 16 2.508 10.282 -2.593 1.00 0.00 C ATOM 213 CD GLU A 16 2.271 9.947 -4.076 1.00 0.00 C ATOM 214 OE1 GLU A 16 3.018 9.093 -4.615 1.00 0.00 O ATOM 215 OE2 GLU A 16 1.405 10.609 -4.694 1.00 0.00 O ATOM 0 H GLU A 16 1.207 9.779 -0.067 1.00 0.00 H new ATOM 0 HA GLU A 16 1.148 7.901 -2.146 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.427 9.449 -0.838 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.638 8.481 -2.283 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.598 10.718 -2.182 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.285 11.043 -2.525 1.00 0.00 H new ATOM 222 N LEU A 17 2.747 6.977 0.605 1.00 0.00 N ATOM 223 CA LEU A 17 3.258 5.889 1.428 1.00 0.00 C ATOM 224 C LEU A 17 2.317 4.664 1.380 1.00 0.00 C ATOM 225 O LEU A 17 2.758 3.558 1.053 1.00 0.00 O ATOM 226 CB LEU A 17 3.517 6.479 2.846 1.00 0.00 C ATOM 227 CG LEU A 17 4.975 6.829 3.177 1.00 0.00 C ATOM 228 CD1 LEU A 17 5.852 5.616 3.483 1.00 0.00 C ATOM 229 CD2 LEU A 17 5.597 7.674 2.063 1.00 0.00 C ATOM 0 H LEU A 17 2.713 7.861 1.113 1.00 0.00 H new ATOM 0 HA LEU A 17 4.202 5.493 1.054 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.914 7.380 2.958 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.160 5.763 3.586 1.00 0.00 H new ATOM 0 HG LEU A 17 4.937 7.411 4.098 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.866 5.947 3.707 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.447 5.082 4.342 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.869 4.952 2.619 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.630 7.910 2.319 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.574 7.116 1.127 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.031 8.599 1.949 1.00 0.00 H new ATOM 241 N SER A 18 1.013 4.867 1.611 1.00 0.00 N ATOM 242 CA SER A 18 -0.024 3.825 1.503 1.00 0.00 C ATOM 243 C SER A 18 -0.074 3.162 0.119 1.00 0.00 C ATOM 244 O SER A 18 -0.172 1.935 0.014 1.00 0.00 O ATOM 245 CB SER A 18 -1.395 4.420 1.843 1.00 0.00 C ATOM 246 OG SER A 18 -2.290 3.382 2.190 1.00 0.00 O ATOM 0 H SER A 18 0.640 5.776 1.883 1.00 0.00 H new ATOM 0 HA SER A 18 0.239 3.044 2.217 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.302 5.125 2.669 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.782 4.978 0.990 1.00 0.00 H new ATOM 0 HG SER A 18 -3.165 3.764 2.409 1.00 0.00 H new ATOM 252 N ARG A 19 0.020 3.970 -0.952 1.00 0.00 N ATOM 253 CA ARG A 19 0.058 3.498 -2.344 1.00 0.00 C ATOM 254 C ARG A 19 1.218 2.520 -2.567 1.00 0.00 C ATOM 255 O ARG A 19 1.003 1.419 -3.078 1.00 0.00 O ATOM 256 CB ARG A 19 0.163 4.695 -3.314 1.00 0.00 C ATOM 257 CG ARG A 19 -0.603 4.440 -4.623 1.00 0.00 C ATOM 258 CD ARG A 19 -2.016 5.026 -4.512 1.00 0.00 C ATOM 259 NE ARG A 19 -2.967 4.405 -5.450 1.00 0.00 N ATOM 260 CZ ARG A 19 -4.290 4.529 -5.405 1.00 0.00 C ATOM 261 NH1 ARG A 19 -4.886 5.289 -4.512 1.00 0.00 N ATOM 262 NH2 ARG A 19 -5.048 3.877 -6.254 1.00 0.00 N ATOM 0 H ARG A 19 0.072 4.985 -0.871 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.871 2.965 -2.545 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.231 5.589 -2.831 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.212 4.889 -3.539 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -0.074 4.895 -5.461 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.656 3.370 -4.823 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.380 4.895 -3.493 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.975 6.099 -4.700 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.577 3.831 -6.198 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.331 5.804 -3.828 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.903 5.364 -4.503 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.623 3.270 -6.955 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.062 3.977 -6.213 1.00 0.00 H new ATOM 276 N TYR A 20 2.427 2.918 -2.143 1.00 0.00 N ATOM 277 CA TYR A 20 3.623 2.074 -2.155 1.00 0.00 C ATOM 278 C TYR A 20 3.375 0.734 -1.430 1.00 0.00 C ATOM 279 O TYR A 20 3.615 -0.333 -1.998 1.00 0.00 O ATOM 280 CB TYR A 20 4.851 2.818 -1.604 1.00 0.00 C ATOM 281 CG TYR A 20 5.950 1.841 -1.234 1.00 0.00 C ATOM 282 CD1 TYR A 20 6.799 1.306 -2.223 1.00 0.00 C ATOM 283 CD2 TYR A 20 6.043 1.386 0.097 1.00 0.00 C ATOM 284 CE1 TYR A 20 7.763 0.341 -1.874 1.00 0.00 C ATOM 285 CE2 TYR A 20 6.998 0.416 0.448 1.00 0.00 C ATOM 286 CZ TYR A 20 7.867 -0.100 -0.539 1.00 0.00 C ATOM 287 OH TYR A 20 8.830 -0.996 -0.196 1.00 0.00 O ATOM 0 H TYR A 20 2.600 3.854 -1.776 1.00 0.00 H new ATOM 0 HA TYR A 20 3.846 1.835 -3.195 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.220 3.522 -2.349 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.566 3.401 -0.728 1.00 0.00 H new ATOM 0 HD1 TYR A 20 6.710 1.636 -3.248 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.378 1.784 0.850 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.423 -0.061 -2.629 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.067 0.067 1.468 1.00 0.00 H new ATOM 0 HH TYR A 20 8.926 -1.016 0.779 1.00 0.00 H new ATOM 297 N TYR A 21 2.885 0.791 -0.183 1.00 0.00 N ATOM 298 CA TYR A 21 2.669 -0.376 0.678 1.00 0.00 C ATOM 299 C TYR A 21 1.797 -1.453 0.024 1.00 0.00 C ATOM 300 O TYR A 21 2.198 -2.618 -0.029 1.00 0.00 O ATOM 301 CB TYR A 21 2.046 0.074 2.011 1.00 0.00 C ATOM 302 CG TYR A 21 3.033 0.521 3.061 1.00 0.00 C ATOM 303 CD1 TYR A 21 4.042 -0.346 3.525 1.00 0.00 C ATOM 304 CD2 TYR A 21 2.898 1.806 3.611 1.00 0.00 C ATOM 305 CE1 TYR A 21 4.946 0.100 4.509 1.00 0.00 C ATOM 306 CE2 TYR A 21 3.788 2.253 4.597 1.00 0.00 C ATOM 307 CZ TYR A 21 4.825 1.408 5.037 1.00 0.00 C ATOM 308 OH TYR A 21 5.712 1.879 5.953 1.00 0.00 O ATOM 0 H TYR A 21 2.623 1.670 0.263 1.00 0.00 H new ATOM 0 HA TYR A 21 3.644 -0.831 0.852 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.355 0.893 1.813 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.457 -0.749 2.415 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.122 -1.347 3.128 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.103 2.454 3.272 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.730 -0.555 4.860 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.679 3.242 5.018 1.00 0.00 H new ATOM 0 HH TYR A 21 5.471 2.796 6.200 1.00 0.00 H new ATOM 318 N ALA A 22 0.623 -1.065 -0.486 1.00 0.00 N ATOM 319 CA ALA A 22 -0.257 -1.976 -1.215 1.00 0.00 C ATOM 320 C ALA A 22 0.475 -2.623 -2.408 1.00 0.00 C ATOM 321 O ALA A 22 0.384 -3.838 -2.591 1.00 0.00 O ATOM 322 CB ALA A 22 -1.536 -1.229 -1.633 1.00 0.00 C ATOM 0 H ALA A 22 0.260 -0.115 -0.404 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.550 -2.799 -0.563 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.193 -1.908 -2.177 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.049 -0.861 -0.745 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.273 -0.388 -2.274 1.00 0.00 H new ATOM 328 N SER A 23 1.237 -1.826 -3.172 1.00 0.00 N ATOM 329 CA SER A 23 2.017 -2.273 -4.333 1.00 0.00 C ATOM 330 C SER A 23 3.099 -3.302 -3.979 1.00 0.00 C ATOM 331 O SER A 23 3.261 -4.296 -4.689 1.00 0.00 O ATOM 332 CB SER A 23 2.672 -1.062 -5.008 1.00 0.00 C ATOM 333 OG SER A 23 2.872 -1.317 -6.381 1.00 0.00 O ATOM 0 H SER A 23 1.329 -0.826 -2.993 1.00 0.00 H new ATOM 0 HA SER A 23 1.318 -2.766 -5.009 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.042 -0.182 -4.882 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.626 -0.842 -4.529 1.00 0.00 H new ATOM 0 HG SER A 23 3.289 -0.536 -6.801 1.00 0.00 H new ATOM 339 N LEU A 24 3.818 -3.099 -2.864 1.00 0.00 N ATOM 340 CA LEU A 24 4.846 -4.026 -2.379 1.00 0.00 C ATOM 341 C LEU A 24 4.283 -5.444 -2.232 1.00 0.00 C ATOM 342 O LEU A 24 4.740 -6.379 -2.899 1.00 0.00 O ATOM 343 CB LEU A 24 5.448 -3.498 -1.061 1.00 0.00 C ATOM 344 CG LEU A 24 6.421 -4.468 -0.354 1.00 0.00 C ATOM 345 CD1 LEU A 24 7.427 -5.114 -1.315 1.00 0.00 C ATOM 346 CD2 LEU A 24 7.192 -3.747 0.760 1.00 0.00 C ATOM 0 H LEU A 24 3.699 -2.278 -2.270 1.00 0.00 H new ATOM 0 HA LEU A 24 5.649 -4.084 -3.114 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.974 -2.566 -1.267 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.634 -3.261 -0.376 1.00 0.00 H new ATOM 0 HG LEU A 24 5.802 -5.261 0.066 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.083 -5.784 -0.759 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.891 -5.680 -2.077 1.00 0.00 H new ATOM 0 HD13 LEU A 24 8.024 -4.337 -1.793 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.871 -4.448 1.245 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.764 -2.924 0.332 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.489 -3.356 1.495 1.00 0.00 H new ATOM 358 N ARG A 25 3.273 -5.599 -1.367 1.00 0.00 N ATOM 359 CA ARG A 25 2.627 -6.894 -1.142 1.00 0.00 C ATOM 360 C ARG A 25 2.037 -7.447 -2.444 1.00 0.00 C ATOM 361 O ARG A 25 2.138 -8.649 -2.668 1.00 0.00 O ATOM 362 CB ARG A 25 1.588 -6.762 -0.018 1.00 0.00 C ATOM 363 CG ARG A 25 1.408 -8.042 0.815 1.00 0.00 C ATOM 364 CD ARG A 25 0.501 -9.086 0.153 1.00 0.00 C ATOM 365 NE ARG A 25 -0.075 -10.021 1.141 1.00 0.00 N ATOM 366 CZ ARG A 25 0.520 -11.046 1.747 1.00 0.00 C ATOM 367 NH1 ARG A 25 1.745 -11.417 1.466 1.00 0.00 N ATOM 368 NH2 ARG A 25 -0.121 -11.732 2.663 1.00 0.00 N ATOM 0 H ARG A 25 2.885 -4.838 -0.810 1.00 0.00 H new ATOM 0 HA ARG A 25 3.369 -7.623 -0.817 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.884 -5.948 0.644 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.628 -6.486 -0.454 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.386 -8.487 0.997 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.992 -7.777 1.787 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.304 -8.581 -0.381 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.072 -9.646 -0.587 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.051 -9.861 1.390 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.281 -10.914 0.759 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.163 -12.209 1.955 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.078 -11.480 2.912 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.337 -12.517 3.126 1.00 0.00 H new ATOM 382 N HIS A 26 1.514 -6.581 -3.323 1.00 0.00 N ATOM 383 CA HIS A 26 0.991 -6.959 -4.637 1.00 0.00 C ATOM 384 C HIS A 26 2.002 -7.740 -5.481 1.00 0.00 C ATOM 385 O HIS A 26 1.688 -8.830 -5.957 1.00 0.00 O ATOM 386 CB HIS A 26 0.517 -5.715 -5.408 1.00 0.00 C ATOM 387 CG HIS A 26 -0.578 -6.006 -6.392 1.00 0.00 C ATOM 388 ND1 HIS A 26 -1.705 -6.749 -6.131 1.00 0.00 N ATOM 389 CD2 HIS A 26 -0.669 -5.535 -7.673 1.00 0.00 C ATOM 390 CE1 HIS A 26 -2.462 -6.730 -7.240 1.00 0.00 C ATOM 391 NE2 HIS A 26 -1.872 -6.008 -8.208 1.00 0.00 N ATOM 0 H HIS A 26 1.443 -5.581 -3.134 1.00 0.00 H new ATOM 0 HA HIS A 26 0.146 -7.622 -4.453 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.167 -4.967 -4.697 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.365 -5.280 -5.937 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.055 -4.913 -8.178 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.415 -7.227 -7.340 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -2.231 -5.838 -9.148 1.00 0.00 H new ATOM 399 N TYR A 27 3.223 -7.211 -5.644 1.00 0.00 N ATOM 400 CA TYR A 27 4.290 -7.932 -6.336 1.00 0.00 C ATOM 401 C TYR A 27 4.614 -9.253 -5.629 1.00 0.00 C ATOM 402 O TYR A 27 4.673 -10.292 -6.282 1.00 0.00 O ATOM 403 CB TYR A 27 5.542 -7.059 -6.466 1.00 0.00 C ATOM 404 CG TYR A 27 6.710 -7.818 -7.066 1.00 0.00 C ATOM 405 CD1 TYR A 27 6.808 -7.978 -8.463 1.00 0.00 C ATOM 406 CD2 TYR A 27 7.650 -8.437 -6.218 1.00 0.00 C ATOM 407 CE1 TYR A 27 7.848 -8.754 -9.014 1.00 0.00 C ATOM 408 CE2 TYR A 27 8.695 -9.204 -6.763 1.00 0.00 C ATOM 409 CZ TYR A 27 8.799 -9.360 -8.161 1.00 0.00 C ATOM 410 OH TYR A 27 9.814 -10.105 -8.678 1.00 0.00 O ATOM 0 H TYR A 27 3.492 -6.287 -5.305 1.00 0.00 H new ATOM 0 HA TYR A 27 3.937 -8.170 -7.340 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.316 -6.193 -7.088 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.823 -6.681 -5.483 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.086 -7.506 -9.112 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.568 -8.322 -5.147 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.918 -8.885 -10.084 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.417 -9.673 -6.112 1.00 0.00 H new ATOM 0 HH TYR A 27 10.374 -10.445 -7.949 1.00 0.00 H new ATOM 420 N LEU A 28 4.772 -9.234 -4.299 1.00 0.00 N ATOM 421 CA LEU A 28 5.024 -10.449 -3.523 1.00 0.00 C ATOM 422 C LEU A 28 3.928 -11.506 -3.742 1.00 0.00 C ATOM 423 O LEU A 28 4.255 -12.681 -3.888 1.00 0.00 O ATOM 424 CB LEU A 28 5.182 -10.082 -2.037 1.00 0.00 C ATOM 425 CG LEU A 28 5.545 -11.284 -1.140 1.00 0.00 C ATOM 426 CD1 LEU A 28 6.986 -11.769 -1.365 1.00 0.00 C ATOM 427 CD2 LEU A 28 5.314 -10.927 0.333 1.00 0.00 C ATOM 0 H LEU A 28 4.729 -8.383 -3.738 1.00 0.00 H new ATOM 0 HA LEU A 28 5.952 -10.902 -3.871 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.955 -9.320 -1.940 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.252 -9.640 -1.679 1.00 0.00 H new ATOM 0 HG LEU A 28 4.890 -12.110 -1.417 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.191 -12.616 -0.710 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.109 -12.075 -2.404 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.681 -10.960 -1.141 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.573 -11.781 0.959 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.939 -10.076 0.603 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.266 -10.670 0.485 1.00 0.00 H new ATOM 439 N ASN A 29 2.645 -11.118 -3.820 1.00 0.00 N ATOM 440 CA ASN A 29 1.530 -12.038 -4.067 1.00 0.00 C ATOM 441 C ASN A 29 1.720 -12.890 -5.329 1.00 0.00 C ATOM 442 O ASN A 29 1.342 -14.062 -5.319 1.00 0.00 O ATOM 443 CB ASN A 29 0.180 -11.303 -4.142 1.00 0.00 C ATOM 444 CG ASN A 29 -0.313 -10.733 -2.824 1.00 0.00 C ATOM 445 OD1 ASN A 29 -0.671 -9.574 -2.713 1.00 0.00 O ATOM 446 ND2 ASN A 29 -0.430 -11.552 -1.797 1.00 0.00 N ATOM 0 H ASN A 29 2.353 -10.147 -3.712 1.00 0.00 H new ATOM 0 HA ASN A 29 1.522 -12.710 -3.208 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.265 -10.490 -4.863 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.571 -11.993 -4.526 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -0.818 -11.214 -0.917 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.132 -12.524 -1.883 1.00 0.00 H new ATOM 453 N LEU A 30 2.352 -12.342 -6.376 1.00 0.00 N ATOM 454 CA LEU A 30 2.662 -13.071 -7.608 1.00 0.00 C ATOM 455 C LEU A 30 3.549 -14.310 -7.369 1.00 0.00 C ATOM 456 O LEU A 30 3.522 -15.245 -8.168 1.00 0.00 O ATOM 457 CB LEU A 30 3.310 -12.083 -8.596 1.00 0.00 C ATOM 458 CG LEU A 30 3.568 -12.637 -10.008 1.00 0.00 C ATOM 459 CD1 LEU A 30 2.293 -13.196 -10.648 1.00 0.00 C ATOM 460 CD2 LEU A 30 4.123 -11.526 -10.904 1.00 0.00 C ATOM 0 H LEU A 30 2.664 -11.371 -6.389 1.00 0.00 H new ATOM 0 HA LEU A 30 1.737 -13.467 -8.026 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.669 -11.206 -8.680 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.258 -11.746 -8.177 1.00 0.00 H new ATOM 0 HG LEU A 30 4.287 -13.450 -9.912 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.522 -13.576 -11.644 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.901 -14.005 -10.032 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.547 -12.405 -10.725 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.305 -11.921 -11.903 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.402 -10.711 -10.962 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.058 -11.154 -10.485 1.00 0.00 H new ATOM 472 N VAL A 31 4.293 -14.342 -6.254 1.00 0.00 N ATOM 473 CA VAL A 31 5.186 -15.440 -5.857 1.00 0.00 C ATOM 474 C VAL A 31 4.982 -15.880 -4.395 1.00 0.00 C ATOM 475 O VAL A 31 5.825 -16.562 -3.820 1.00 0.00 O ATOM 476 CB VAL A 31 6.640 -15.072 -6.229 1.00 0.00 C ATOM 477 CG1 VAL A 31 7.256 -13.991 -5.326 1.00 0.00 C ATOM 478 CG2 VAL A 31 7.545 -16.314 -6.300 1.00 0.00 C ATOM 0 H VAL A 31 4.289 -13.577 -5.580 1.00 0.00 H new ATOM 0 HA VAL A 31 4.928 -16.337 -6.419 1.00 0.00 H new ATOM 0 HB VAL A 31 6.579 -14.636 -7.226 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.277 -13.786 -5.648 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.664 -13.079 -5.395 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.265 -14.341 -4.294 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.558 -16.011 -6.564 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.556 -16.812 -5.330 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.163 -17.000 -7.056 1.00 0.00 H new ATOM 488 N THR A 32 3.840 -15.531 -3.785 1.00 0.00 N ATOM 489 CA THR A 32 3.532 -15.884 -2.386 1.00 0.00 C ATOM 490 C THR A 32 2.907 -17.276 -2.249 1.00 0.00 C ATOM 491 O THR A 32 2.926 -17.871 -1.172 1.00 0.00 O ATOM 492 CB THR A 32 2.627 -14.811 -1.752 1.00 0.00 C ATOM 493 OG1 THR A 32 2.805 -14.738 -0.359 1.00 0.00 O ATOM 494 CG2 THR A 32 1.129 -15.028 -2.003 1.00 0.00 C ATOM 0 H THR A 32 3.103 -14.997 -4.245 1.00 0.00 H new ATOM 0 HA THR A 32 4.479 -15.917 -1.848 1.00 0.00 H new ATOM 0 HB THR A 32 2.935 -13.887 -2.240 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.217 -14.046 0.010 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.561 -14.231 -1.524 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.935 -15.019 -3.075 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.826 -15.989 -1.588 1.00 0.00 H new