USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 178 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ -120:sc= 0.0529 (180deg=-0.0198) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 160:sc= -0.507 (180deg=-1.16) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.0985 X(o=-0.098,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.308 -5.889 -5.977 1.00 0.00 N ATOM 2 CA GLU A 1 -11.392 -5.572 -4.850 1.00 0.00 C ATOM 3 C GLU A 1 -11.641 -6.492 -3.661 1.00 0.00 C ATOM 4 O GLU A 1 -12.690 -7.130 -3.566 1.00 0.00 O ATOM 5 CB GLU A 1 -11.608 -4.113 -4.443 1.00 0.00 C ATOM 6 CG GLU A 1 -11.219 -3.117 -5.523 1.00 0.00 C ATOM 7 CD GLU A 1 -10.433 -1.940 -4.976 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.198 -2.065 -4.838 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.053 -0.895 -4.686 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.750 -6.156 -6.813 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.929 -6.679 -5.708 1.00 0.00 H new ATOM 0 H3 GLU A 1 -12.887 -5.054 -6.199 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.362 -5.725 -5.172 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -12.657 -3.967 -4.187 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.029 -3.906 -3.543 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.625 -3.624 -6.283 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.120 -2.750 -6.015 1.00 0.00 H new ATOM 18 N THR A 2 -10.671 -6.557 -2.755 1.00 0.00 N ATOM 19 CA THR A 2 -10.785 -7.400 -1.570 1.00 0.00 C ATOM 20 C THR A 2 -10.472 -6.606 -0.306 1.00 0.00 C ATOM 21 O THR A 2 -10.252 -5.397 -0.359 1.00 0.00 O ATOM 22 CB THR A 2 -9.843 -8.600 -1.680 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.491 -8.179 -1.653 1.00 0.00 O ATOM 24 CG2 THR A 2 -10.048 -9.408 -2.942 1.00 0.00 C ATOM 0 H THR A 2 -9.797 -6.036 -2.819 1.00 0.00 H new ATOM 0 HA THR A 2 -11.812 -7.759 -1.507 1.00 0.00 H new ATOM 0 HB THR A 2 -10.077 -9.231 -0.823 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.904 -8.960 -1.723 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.348 -10.244 -2.957 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.069 -9.789 -2.968 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.875 -8.774 -3.812 1.00 0.00 H new ATOM 32 N SER A 3 -10.454 -7.296 0.830 1.00 0.00 N ATOM 33 CA SER A 3 -10.167 -6.654 2.108 1.00 0.00 C ATOM 34 C SER A 3 -8.665 -6.584 2.358 1.00 0.00 C ATOM 35 O SER A 3 -8.174 -5.651 2.992 1.00 0.00 O ATOM 36 CB SER A 3 -10.851 -7.414 3.247 1.00 0.00 C ATOM 37 OG SER A 3 -10.480 -8.782 3.243 1.00 0.00 O ATOM 0 H SER A 3 -10.634 -8.298 0.892 1.00 0.00 H new ATOM 0 HA SER A 3 -10.557 -5.637 2.071 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.581 -6.964 4.202 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.933 -7.327 3.148 1.00 0.00 H new ATOM 0 HG SER A 3 -10.929 -9.245 3.981 1.00 0.00 H new ATOM 43 N GLU A 4 -7.940 -7.578 1.854 1.00 0.00 N ATOM 44 CA GLU A 4 -6.492 -7.629 2.023 1.00 0.00 C ATOM 45 C GLU A 4 -5.819 -6.460 1.309 1.00 0.00 C ATOM 46 O GLU A 4 -4.846 -5.894 1.805 1.00 0.00 O ATOM 47 CB GLU A 4 -5.941 -8.952 1.487 1.00 0.00 C ATOM 48 CG GLU A 4 -5.899 -10.058 2.529 1.00 0.00 C ATOM 49 CD GLU A 4 -6.942 -11.131 2.285 1.00 0.00 C ATOM 50 OE1 GLU A 4 -7.990 -10.814 1.681 1.00 0.00 O ATOM 51 OE2 GLU A 4 -6.714 -12.287 2.697 1.00 0.00 O ATOM 0 H GLU A 4 -8.331 -8.358 1.326 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.273 -7.556 3.088 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.554 -9.278 0.647 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.935 -8.788 1.102 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.909 -10.513 2.530 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.052 -9.626 3.518 1.00 0.00 H new ATOM 58 N GLU A 5 -6.346 -6.103 0.142 1.00 0.00 N ATOM 59 CA GLU A 5 -5.797 -5.002 -0.639 1.00 0.00 C ATOM 60 C GLU A 5 -5.888 -3.689 0.132 1.00 0.00 C ATOM 61 O GLU A 5 -5.042 -2.808 -0.019 1.00 0.00 O ATOM 62 CB GLU A 5 -6.538 -4.876 -1.972 1.00 0.00 C ATOM 63 CG GLU A 5 -6.336 -6.066 -2.895 1.00 0.00 C ATOM 64 CD GLU A 5 -5.223 -5.841 -3.900 1.00 0.00 C ATOM 65 OE1 GLU A 5 -4.098 -5.502 -3.476 1.00 0.00 O ATOM 66 OE2 GLU A 5 -5.476 -6.005 -5.112 1.00 0.00 O ATOM 0 H GLU A 5 -7.152 -6.561 -0.283 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.746 -5.216 -0.833 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.603 -4.756 -1.776 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.203 -3.972 -2.480 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.109 -6.950 -2.298 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.265 -6.271 -3.427 1.00 0.00 H new ATOM 73 N ARG A 6 -6.921 -3.565 0.961 1.00 0.00 N ATOM 74 CA ARG A 6 -7.122 -2.359 1.757 1.00 0.00 C ATOM 75 C ARG A 6 -5.973 -2.159 2.740 1.00 0.00 C ATOM 76 O ARG A 6 -5.562 -1.030 3.007 1.00 0.00 O ATOM 77 CB ARG A 6 -8.449 -2.438 2.513 1.00 0.00 C ATOM 78 CG ARG A 6 -9.094 -1.083 2.753 1.00 0.00 C ATOM 79 CD ARG A 6 -10.385 -1.212 3.544 1.00 0.00 C ATOM 80 NE ARG A 6 -10.135 -1.424 4.969 1.00 0.00 N ATOM 81 CZ ARG A 6 -11.039 -1.909 5.816 1.00 0.00 C ATOM 82 NH1 ARG A 6 -12.253 -2.232 5.388 1.00 0.00 N ATOM 83 NH2 ARG A 6 -10.729 -2.070 7.095 1.00 0.00 N ATOM 0 H ARG A 6 -7.631 -4.284 1.099 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.149 -1.506 1.079 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.141 -3.066 1.951 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.282 -2.927 3.473 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.399 -0.439 3.292 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.299 -0.602 1.797 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.983 -0.311 3.411 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.970 -2.044 3.151 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.213 -1.186 5.335 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.497 -2.109 4.405 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.942 -2.603 6.042 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.798 -1.822 7.429 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.422 -2.442 7.745 1.00 0.00 H new ATOM 97 N ALA A 7 -5.462 -3.261 3.276 1.00 0.00 N ATOM 98 CA ALA A 7 -4.361 -3.207 4.231 1.00 0.00 C ATOM 99 C ALA A 7 -3.075 -2.736 3.561 1.00 0.00 C ATOM 100 O ALA A 7 -2.254 -2.058 4.179 1.00 0.00 O ATOM 101 CB ALA A 7 -4.154 -4.570 4.874 1.00 0.00 C ATOM 0 H ALA A 7 -5.792 -4.203 3.066 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.620 -2.486 5.006 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.329 -4.516 5.585 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.063 -4.868 5.396 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.921 -5.304 4.103 1.00 0.00 H new ATOM 107 N ALA A 8 -2.908 -3.099 2.294 1.00 0.00 N ATOM 108 CA ALA A 8 -1.722 -2.713 1.539 1.00 0.00 C ATOM 109 C ALA A 8 -1.873 -1.311 0.958 1.00 0.00 C ATOM 110 O ALA A 8 -0.891 -0.587 0.795 1.00 0.00 O ATOM 111 CB ALA A 8 -1.451 -3.719 0.431 1.00 0.00 C ATOM 0 H ALA A 8 -3.579 -3.660 1.769 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.873 -2.705 2.223 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.563 -3.418 -0.124 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.290 -4.705 0.866 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.306 -3.756 -0.244 1.00 0.00 H new ATOM 117 N ARG A 9 -3.109 -0.934 0.647 1.00 0.00 N ATOM 118 CA ARG A 9 -3.388 0.382 0.083 1.00 0.00 C ATOM 119 C ARG A 9 -3.052 1.484 1.083 1.00 0.00 C ATOM 120 O ARG A 9 -2.505 2.523 0.716 1.00 0.00 O ATOM 121 CB ARG A 9 -4.858 0.480 -0.333 1.00 0.00 C ATOM 122 CG ARG A 9 -5.053 0.989 -1.752 1.00 0.00 C ATOM 123 CD ARG A 9 -6.287 1.870 -1.863 1.00 0.00 C ATOM 124 NE ARG A 9 -6.308 2.626 -3.113 1.00 0.00 N ATOM 125 CZ ARG A 9 -6.673 2.111 -4.285 1.00 0.00 C ATOM 126 NH1 ARG A 9 -7.049 0.840 -4.371 1.00 0.00 N ATOM 127 NH2 ARG A 9 -6.664 2.868 -5.374 1.00 0.00 N ATOM 0 H ARG A 9 -3.933 -1.521 0.776 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.760 0.514 -0.798 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.320 -0.503 -0.241 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.380 1.143 0.357 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.173 1.553 -2.062 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.146 0.143 -2.434 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.182 1.251 -1.799 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.316 2.561 -1.021 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.026 3.606 -3.086 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.059 0.254 -3.537 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.328 0.450 -5.272 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.377 3.845 -5.314 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.944 2.473 -6.272 1.00 0.00 H new ATOM 141 N LEU A 10 -3.381 1.246 2.347 1.00 0.00 N ATOM 142 CA LEU A 10 -3.115 2.218 3.402 1.00 0.00 C ATOM 143 C LEU A 10 -1.687 2.075 3.923 1.00 0.00 C ATOM 144 O LEU A 10 -1.071 3.054 4.346 1.00 0.00 O ATOM 145 CB LEU A 10 -4.109 2.040 4.550 1.00 0.00 C ATOM 146 CG LEU A 10 -5.583 2.148 4.154 1.00 0.00 C ATOM 147 CD1 LEU A 10 -6.472 1.559 5.238 1.00 0.00 C ATOM 148 CD2 LEU A 10 -5.955 3.597 3.884 1.00 0.00 C ATOM 0 H LEU A 10 -3.832 0.389 2.667 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.232 3.217 2.981 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.942 1.065 5.007 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.898 2.790 5.313 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.738 1.577 3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.517 1.645 4.938 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.221 0.508 5.383 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.316 2.101 6.171 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.007 3.656 3.604 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.785 4.190 4.783 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.340 3.985 3.072 1.00 0.00 H new ATOM 160 N ALA A 11 -1.168 0.852 3.886 1.00 0.00 N ATOM 161 CA ALA A 11 0.185 0.582 4.353 1.00 0.00 C ATOM 162 C ALA A 11 1.211 1.409 3.583 1.00 0.00 C ATOM 163 O ALA A 11 2.300 1.686 4.084 1.00 0.00 O ATOM 164 CB ALA A 11 0.499 -0.901 4.226 1.00 0.00 C ATOM 0 H ALA A 11 -1.665 0.032 3.537 1.00 0.00 H new ATOM 0 HA ALA A 11 0.243 0.868 5.403 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.513 -1.090 4.578 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.206 -1.475 4.827 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.416 -1.202 3.182 1.00 0.00 H new ATOM 170 N LYS A 12 0.856 1.800 2.362 1.00 0.00 N ATOM 171 CA LYS A 12 1.747 2.594 1.523 1.00 0.00 C ATOM 172 C LYS A 12 3.001 1.804 1.162 1.00 0.00 C ATOM 173 O LYS A 12 4.097 2.361 1.087 1.00 0.00 O ATOM 174 CB LYS A 12 2.133 3.893 2.235 1.00 0.00 C ATOM 175 CG LYS A 12 2.180 5.101 1.313 1.00 0.00 C ATOM 176 CD LYS A 12 3.609 5.469 0.947 1.00 0.00 C ATOM 177 CE LYS A 12 3.707 5.964 -0.487 1.00 0.00 C ATOM 178 NZ LYS A 12 5.090 5.838 -1.025 1.00 0.00 N ATOM 0 H LYS A 12 -0.042 1.580 1.932 1.00 0.00 H new ATOM 0 HA LYS A 12 1.216 2.839 0.603 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.419 4.085 3.036 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.109 3.765 2.703 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.614 4.889 0.406 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.698 5.949 1.799 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.972 6.241 1.625 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.254 4.601 1.078 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.020 5.396 -1.115 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.393 7.007 -0.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.114 6.186 -2.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.742 6.400 -0.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.381 4.840 -1.005 1.00 0.00 H new ATOM 192 N MET A 13 2.833 0.505 0.938 1.00 0.00 N ATOM 193 CA MET A 13 3.950 -0.361 0.583 1.00 0.00 C ATOM 194 C MET A 13 4.285 -0.236 -0.900 1.00 0.00 C ATOM 195 O MET A 13 5.438 -0.400 -1.302 1.00 0.00 O ATOM 196 CB MET A 13 3.623 -1.816 0.924 1.00 0.00 C ATOM 197 CG MET A 13 4.071 -2.231 2.314 1.00 0.00 C ATOM 198 SD MET A 13 5.688 -3.030 2.312 1.00 0.00 S ATOM 199 CE MET A 13 6.760 -1.627 2.014 1.00 0.00 C ATOM 0 H MET A 13 1.933 0.029 0.996 1.00 0.00 H new ATOM 0 HA MET A 13 4.819 -0.047 1.161 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.547 -1.967 0.838 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.096 -2.468 0.189 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.105 -1.352 2.958 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.334 -2.911 2.741 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.774 -1.871 2.330 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.759 -1.387 0.951 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.400 -0.768 2.580 1.00 0.00 H new ATOM 209 N SER A 14 3.272 0.056 -1.709 1.00 0.00 N ATOM 210 CA SER A 14 3.459 0.203 -3.148 1.00 0.00 C ATOM 211 C SER A 14 4.473 1.299 -3.456 1.00 0.00 C ATOM 212 O SER A 14 4.360 2.421 -2.963 1.00 0.00 O ATOM 213 CB SER A 14 2.126 0.520 -3.827 1.00 0.00 C ATOM 214 OG SER A 14 2.269 0.568 -5.236 1.00 0.00 O ATOM 0 H SER A 14 2.312 0.196 -1.392 1.00 0.00 H new ATOM 0 HA SER A 14 3.842 -0.740 -3.537 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.389 -0.237 -3.559 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.748 1.476 -3.464 1.00 0.00 H new ATOM 0 HG SER A 14 1.402 0.771 -5.646 1.00 0.00 H new ATOM 220 N ALA A 15 5.465 0.966 -4.277 1.00 0.00 N ATOM 221 CA ALA A 15 6.499 1.922 -4.652 1.00 0.00 C ATOM 222 C ALA A 15 7.160 1.525 -5.968 1.00 0.00 C ATOM 223 O ALA A 15 6.978 0.408 -6.453 1.00 0.00 O ATOM 224 CB ALA A 15 7.540 2.033 -3.549 1.00 0.00 C ATOM 0 H ALA A 15 5.574 0.042 -4.694 1.00 0.00 H new ATOM 0 HA ALA A 15 6.028 2.895 -4.790 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.306 2.750 -3.843 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.061 2.369 -2.629 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.000 1.059 -3.383 1.00 0.00 H new ATOM 230 N TYR A 16 7.927 2.446 -6.541 1.00 0.00 N ATOM 231 CA TYR A 16 8.615 2.191 -7.801 1.00 0.00 C ATOM 232 C TYR A 16 9.576 1.014 -7.669 1.00 0.00 C ATOM 233 O TYR A 16 10.014 0.678 -6.569 1.00 0.00 O ATOM 234 CB TYR A 16 9.378 3.438 -8.252 1.00 0.00 C ATOM 235 CG TYR A 16 9.506 3.560 -9.753 1.00 0.00 C ATOM 236 CD1 TYR A 16 10.564 2.967 -10.430 1.00 0.00 C ATOM 237 CD2 TYR A 16 8.568 4.269 -10.494 1.00 0.00 C ATOM 238 CE1 TYR A 16 10.684 3.077 -11.803 1.00 0.00 C ATOM 239 CE2 TYR A 16 8.681 4.383 -11.866 1.00 0.00 C ATOM 240 CZ TYR A 16 9.740 3.786 -12.516 1.00 0.00 C ATOM 241 OH TYR A 16 9.857 3.898 -13.882 1.00 0.00 O ATOM 0 H TYR A 16 8.088 3.376 -6.153 1.00 0.00 H new ATOM 0 HA TYR A 16 7.864 1.942 -8.551 1.00 0.00 H new ATOM 0 HB2 TYR A 16 8.872 4.323 -7.866 1.00 0.00 H new ATOM 0 HB3 TYR A 16 10.375 3.423 -7.811 1.00 0.00 H new ATOM 0 HD1 TYR A 16 11.305 2.411 -9.875 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.737 4.739 -9.989 1.00 0.00 H new ATOM 0 HE1 TYR A 16 11.513 2.610 -12.315 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.943 4.937 -12.427 1.00 0.00 H new ATOM 0 HH TYR A 16 9.111 4.428 -14.232 1.00 0.00 H new ATOM 251 N ALA A 17 9.900 0.391 -8.797 1.00 0.00 N ATOM 252 CA ALA A 17 10.809 -0.748 -8.808 1.00 0.00 C ATOM 253 C ALA A 17 10.258 -1.899 -7.971 1.00 0.00 C ATOM 254 O ALA A 17 10.973 -2.486 -7.158 1.00 0.00 O ATOM 255 CB ALA A 17 12.181 -0.331 -8.301 1.00 0.00 C ATOM 0 H ALA A 17 9.546 0.656 -9.716 1.00 0.00 H new ATOM 0 HA ALA A 17 10.905 -1.097 -9.836 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.851 -1.191 -8.314 1.00 0.00 H new ATOM 0 HB2 ALA A 17 12.584 0.452 -8.943 1.00 0.00 H new ATOM 0 HB3 ALA A 17 12.093 0.045 -7.282 1.00 0.00 H new ATOM 261 N ALA A 18 8.984 -2.215 -8.175 1.00 0.00 N ATOM 262 CA ALA A 18 8.339 -3.296 -7.440 1.00 0.00 C ATOM 263 C ALA A 18 8.353 -4.591 -8.244 1.00 0.00 C ATOM 264 O ALA A 18 7.371 -5.334 -8.262 1.00 0.00 O ATOM 265 CB ALA A 18 6.913 -2.910 -7.079 1.00 0.00 C ATOM 0 H ALA A 18 8.378 -1.738 -8.843 1.00 0.00 H new ATOM 0 HA ALA A 18 8.901 -3.465 -6.521 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.443 -3.726 -6.530 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.925 -2.015 -6.458 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.348 -2.712 -7.990 1.00 0.00 H new ATOM 271 N GLN A 19 9.474 -4.857 -8.905 1.00 0.00 N ATOM 272 CA GLN A 19 9.620 -6.064 -9.708 1.00 0.00 C ATOM 273 C GLN A 19 10.995 -6.691 -9.496 1.00 0.00 C ATOM 274 O GLN A 19 11.541 -7.331 -10.394 1.00 0.00 O ATOM 275 CB GLN A 19 9.410 -5.742 -11.191 1.00 0.00 C ATOM 276 CG GLN A 19 8.310 -6.566 -11.840 1.00 0.00 C ATOM 277 CD GLN A 19 8.832 -7.482 -12.931 1.00 0.00 C ATOM 278 OE1 GLN A 19 9.125 -7.040 -14.042 1.00 0.00 O ATOM 279 NE2 GLN A 19 8.949 -8.767 -12.618 1.00 0.00 N ATOM 0 H GLN A 19 10.295 -4.252 -8.900 1.00 0.00 H new ATOM 0 HA GLN A 19 8.862 -6.780 -9.391 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.170 -4.684 -11.294 1.00 0.00 H new ATOM 0 HB3 GLN A 19 10.344 -5.911 -11.727 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.811 -7.164 -11.077 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.560 -5.896 -12.261 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.694 -9.090 -11.684 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.293 -9.431 -13.311 1.00 0.00 H new ATOM 288 N ARG A 20 11.548 -6.500 -8.302 1.00 0.00 N ATOM 289 CA ARG A 20 12.860 -7.046 -7.972 1.00 0.00 C ATOM 290 C ARG A 20 12.966 -7.355 -6.482 1.00 0.00 C ATOM 291 O ARG A 20 13.463 -8.411 -6.092 1.00 0.00 O ATOM 292 CB ARG A 20 13.961 -6.065 -8.381 1.00 0.00 C ATOM 293 CG ARG A 20 13.713 -4.641 -7.909 1.00 0.00 C ATOM 294 CD ARG A 20 14.538 -4.310 -6.676 1.00 0.00 C ATOM 295 NE ARG A 20 14.977 -2.916 -6.669 1.00 0.00 N ATOM 296 CZ ARG A 20 15.819 -2.400 -7.560 1.00 0.00 C ATOM 297 NH1 ARG A 20 16.318 -3.157 -8.530 1.00 0.00 N ATOM 298 NH2 ARG A 20 16.165 -1.121 -7.482 1.00 0.00 N ATOM 0 H ARG A 20 11.109 -5.972 -7.548 1.00 0.00 H new ATOM 0 HA ARG A 20 12.986 -7.977 -8.525 1.00 0.00 H new ATOM 0 HB2 ARG A 20 14.913 -6.412 -7.979 1.00 0.00 H new ATOM 0 HB3 ARG A 20 14.054 -6.068 -9.467 1.00 0.00 H new ATOM 0 HG2 ARG A 20 13.958 -3.943 -8.710 1.00 0.00 H new ATOM 0 HG3 ARG A 20 12.654 -4.510 -7.685 1.00 0.00 H new ATOM 0 HD2 ARG A 20 13.948 -4.509 -5.781 1.00 0.00 H new ATOM 0 HD3 ARG A 20 15.409 -4.965 -6.636 1.00 0.00 H new ATOM 0 HE ARG A 20 14.617 -2.303 -5.938 1.00 0.00 H new ATOM 0 HH11 ARG A 20 16.056 -4.141 -8.595 1.00 0.00 H new ATOM 0 HH12 ARG A 20 16.963 -2.755 -9.210 1.00 0.00 H new ATOM 0 HH21 ARG A 20 15.785 -0.534 -6.739 1.00 0.00 H new ATOM 0 HH22 ARG A 20 16.811 -0.725 -8.165 1.00 0.00 H new ATOM 312 N LEU A 21 12.499 -6.426 -5.654 1.00 0.00 N ATOM 313 CA LEU A 21 12.542 -6.597 -4.205 1.00 0.00 C ATOM 314 C LEU A 21 13.983 -6.638 -3.705 1.00 0.00 C ATOM 315 O LEU A 21 14.734 -7.561 -4.021 1.00 0.00 O ATOM 316 CB LEU A 21 11.811 -7.878 -3.793 1.00 0.00 C ATOM 317 CG LEU A 21 10.367 -7.985 -4.285 1.00 0.00 C ATOM 318 CD1 LEU A 21 9.977 -9.442 -4.479 1.00 0.00 C ATOM 319 CD2 LEU A 21 9.421 -7.303 -3.307 1.00 0.00 C ATOM 0 H LEU A 21 12.086 -5.546 -5.962 1.00 0.00 H new ATOM 0 HA LEU A 21 12.041 -5.742 -3.751 1.00 0.00 H new ATOM 0 HB2 LEU A 21 12.371 -8.735 -4.168 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.814 -7.946 -2.705 1.00 0.00 H new ATOM 0 HG LEU A 21 10.291 -7.479 -5.247 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.946 -9.499 -4.829 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.637 -9.900 -5.216 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.068 -9.972 -3.531 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.397 -7.388 -3.672 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.499 -7.782 -2.331 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.688 -6.250 -3.217 1.00 0.00 H new ATOM 331 N ALA A 22 14.361 -5.631 -2.923 1.00 0.00 N ATOM 332 CA ALA A 22 15.711 -5.553 -2.379 1.00 0.00 C ATOM 333 C ALA A 22 15.768 -6.131 -0.969 1.00 0.00 C ATOM 334 O ALA A 22 16.401 -5.562 -0.078 1.00 0.00 O ATOM 335 CB ALA A 22 16.196 -4.111 -2.382 1.00 0.00 C ATOM 0 H ALA A 22 13.752 -4.859 -2.653 1.00 0.00 H new ATOM 0 HA ALA A 22 16.369 -6.148 -3.013 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.205 -4.066 -1.973 1.00 0.00 H new ATOM 0 HB2 ALA A 22 16.201 -3.731 -3.404 1.00 0.00 H new ATOM 0 HB3 ALA A 22 15.530 -3.502 -1.771 1.00 0.00 H new ATOM 341 N ASN A 23 15.102 -7.264 -0.773 1.00 0.00 N ATOM 342 CA ASN A 23 15.077 -7.920 0.529 1.00 0.00 C ATOM 343 C ASN A 23 14.883 -9.425 0.377 1.00 0.00 C ATOM 344 O ASN A 23 15.657 -10.186 0.994 1.00 0.00 O ATOM 345 CB ASN A 23 13.960 -7.334 1.397 1.00 0.00 C ATOM 346 CG ASN A 23 14.365 -7.208 2.852 1.00 0.00 C ATOM 347 OD1 ASN A 23 15.467 -6.759 3.165 1.00 0.00 O ATOM 348 ND2 ASN A 23 13.472 -7.606 3.752 1.00 0.00 N ATOM 349 OXT ASN A 23 13.958 -9.830 -0.358 1.00 0.00 O ATOM 0 H ASN A 23 14.573 -7.747 -1.499 1.00 0.00 H new ATOM 0 HA ASN A 23 16.036 -7.744 1.015 1.00 0.00 H new ATOM 0 HB2 ASN A 23 13.683 -6.352 1.013 1.00 0.00 H new ATOM 0 HB3 ASN A 23 13.076 -7.967 1.322 1.00 0.00 H new ATOM 0 HD21 ASN A 23 13.689 -7.545 4.747 1.00 0.00 H new ATOM 0 HD22 ASN A 23 12.570 -7.972 3.448 1.00 0.00 H new TER 356 ASN A 23