USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 334 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -170:sc= -2.42! (180deg=-2.99!) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.0777 F(o=-3.3!,f=-0.078) USER MOD Single : A 16 THR OG1 : rot -91:sc= 0.907 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN :FLIP amide:sc= -0.0679 F(o=-0.57,f=-0.068) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 42:sc= 0.00765 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.450 13.817 0.653 1.00 0.00 N ATOM 2 CA MET A 1 -2.156 14.137 1.927 1.00 0.00 C ATOM 3 C MET A 1 -3.193 13.055 2.244 1.00 0.00 C ATOM 4 O MET A 1 -3.079 11.927 1.809 1.00 0.00 O ATOM 5 CB MET A 1 -2.841 15.480 1.674 1.00 0.00 C ATOM 6 CG MET A 1 -2.280 16.529 2.636 1.00 0.00 C ATOM 7 SD MET A 1 -3.442 16.777 4.002 1.00 0.00 S ATOM 8 CE MET A 1 -2.256 16.566 5.352 1.00 0.00 C ATOM 0 H1 MET A 1 -0.640 14.458 0.534 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.112 12.834 0.681 1.00 0.00 H new ATOM 0 H3 MET A 1 -2.105 13.935 -0.146 1.00 0.00 H new ATOM 0 HA MET A 1 -1.475 14.181 2.777 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.680 15.794 0.643 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.918 15.383 1.813 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.313 16.205 3.021 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.115 17.469 2.110 1.00 0.00 H new ATOM 0 HE1 MET A 1 -2.768 16.681 6.307 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.813 15.572 5.295 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.472 17.318 5.268 1.00 0.00 H new ATOM 20 N ALA A 2 -4.201 13.391 3.002 1.00 0.00 N ATOM 21 CA ALA A 2 -5.243 12.382 3.348 1.00 0.00 C ATOM 22 C ALA A 2 -5.753 11.687 2.081 1.00 0.00 C ATOM 23 O ALA A 2 -5.512 10.517 1.864 1.00 0.00 O ATOM 24 CB ALA A 2 -6.365 13.183 4.009 1.00 0.00 C ATOM 0 H ALA A 2 -4.348 14.320 3.397 1.00 0.00 H new ATOM 0 HA ALA A 2 -4.858 11.601 4.003 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -7.173 12.510 4.294 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -5.980 13.684 4.897 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -6.743 13.927 3.308 1.00 0.00 H new ATOM 30 N GLU A 3 -6.457 12.401 1.245 1.00 0.00 N ATOM 31 CA GLU A 3 -6.982 11.781 -0.007 1.00 0.00 C ATOM 32 C GLU A 3 -5.908 10.901 -0.653 1.00 0.00 C ATOM 33 O GLU A 3 -6.181 9.809 -1.112 1.00 0.00 O ATOM 34 CB GLU A 3 -7.328 12.960 -0.917 1.00 0.00 C ATOM 35 CG GLU A 3 -6.041 13.676 -1.335 1.00 0.00 C ATOM 36 CD GLU A 3 -6.392 14.961 -2.086 1.00 0.00 C ATOM 37 OE1 GLU A 3 -7.561 15.157 -2.373 1.00 0.00 O ATOM 38 OE2 GLU A 3 -5.485 15.729 -2.363 1.00 0.00 O ATOM 0 H GLU A 3 -6.691 13.385 1.374 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.845 11.142 0.179 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.864 12.608 -1.799 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.990 13.653 -0.397 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.440 13.909 -0.456 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.440 13.025 -1.969 1.00 0.00 H new ATOM 45 N GLU A 4 -4.692 11.368 -0.695 1.00 0.00 N ATOM 46 CA GLU A 4 -3.603 10.561 -1.312 1.00 0.00 C ATOM 47 C GLU A 4 -3.501 9.199 -0.621 1.00 0.00 C ATOM 48 O GLU A 4 -3.350 8.179 -1.261 1.00 0.00 O ATOM 49 CB GLU A 4 -2.330 11.375 -1.084 1.00 0.00 C ATOM 50 CG GLU A 4 -1.705 11.736 -2.433 1.00 0.00 C ATOM 51 CD GLU A 4 -0.877 10.556 -2.946 1.00 0.00 C ATOM 52 OE1 GLU A 4 0.250 10.412 -2.502 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.383 9.816 -3.773 1.00 0.00 O ATOM 0 H GLU A 4 -4.405 12.275 -0.328 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.779 10.368 -2.370 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.561 12.281 -0.524 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.622 10.802 -0.485 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.485 11.986 -3.152 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.074 12.618 -2.328 1.00 0.00 H new ATOM 60 N ARG A 5 -3.582 9.177 0.679 1.00 0.00 N ATOM 61 CA ARG A 5 -3.489 7.882 1.414 1.00 0.00 C ATOM 62 C ARG A 5 -4.520 6.889 0.871 1.00 0.00 C ATOM 63 O ARG A 5 -4.266 5.705 0.778 1.00 0.00 O ATOM 64 CB ARG A 5 -3.791 8.233 2.870 1.00 0.00 C ATOM 65 CG ARG A 5 -2.578 7.897 3.737 1.00 0.00 C ATOM 66 CD ARG A 5 -2.241 9.093 4.630 1.00 0.00 C ATOM 67 NE ARG A 5 -1.984 8.507 5.975 1.00 0.00 N ATOM 68 CZ ARG A 5 -0.768 8.471 6.450 1.00 0.00 C ATOM 69 NH1 ARG A 5 0.229 8.162 5.667 1.00 0.00 N ATOM 70 NH2 ARG A 5 -0.552 8.743 7.708 1.00 0.00 N ATOM 0 H ARG A 5 -3.709 10.001 1.267 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.512 7.412 1.303 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.032 9.292 2.957 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.663 7.678 3.216 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.787 7.020 4.350 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.724 7.649 3.106 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.367 9.629 4.259 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.064 9.807 4.661 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.758 8.134 6.525 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.059 7.949 4.684 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.179 8.134 6.038 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.332 8.983 8.319 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.397 8.715 8.080 1.00 0.00 H new ATOM 84 N GLN A 6 -5.677 7.364 0.512 1.00 0.00 N ATOM 85 CA GLN A 6 -6.722 6.452 -0.028 1.00 0.00 C ATOM 86 C GLN A 6 -6.280 5.915 -1.387 1.00 0.00 C ATOM 87 O GLN A 6 -6.124 4.726 -1.584 1.00 0.00 O ATOM 88 CB GLN A 6 -7.982 7.309 -0.189 1.00 0.00 C ATOM 89 CG GLN A 6 -8.129 8.255 1.001 1.00 0.00 C ATOM 90 CD GLN A 6 -8.263 7.443 2.291 1.00 0.00 C ATOM 91 OE1 GLN A 6 -7.188 7.075 2.932 1.00 0.00 O flip ATOM 92 NE2 GLN A 6 -9.358 7.138 2.719 1.00 0.00 N flip ATOM 0 H GLN A 6 -5.946 8.346 0.569 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.898 5.600 0.629 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.925 7.882 -1.114 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.860 6.668 -0.264 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -7.263 8.914 1.063 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.005 8.890 0.867 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -10.199 7.425 2.219 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -9.436 6.595 3.579 1.00 0.00 H new ATOM 101 N ASP A 7 -6.079 6.793 -2.326 1.00 0.00 N ATOM 102 CA ASP A 7 -5.649 6.351 -3.679 1.00 0.00 C ATOM 103 C ASP A 7 -4.227 5.790 -3.625 1.00 0.00 C ATOM 104 O ASP A 7 -3.866 4.913 -4.385 1.00 0.00 O ATOM 105 CB ASP A 7 -5.699 7.612 -4.544 1.00 0.00 C ATOM 106 CG ASP A 7 -5.097 7.312 -5.918 1.00 0.00 C ATOM 107 OD1 ASP A 7 -5.116 6.158 -6.311 1.00 0.00 O ATOM 108 OD2 ASP A 7 -4.628 8.242 -6.553 1.00 0.00 O ATOM 0 H ASP A 7 -6.194 7.800 -2.215 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.286 5.561 -4.077 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.729 7.951 -4.653 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.147 8.419 -4.062 1.00 0.00 H new ATOM 113 N ALA A 8 -3.416 6.288 -2.733 1.00 0.00 N ATOM 114 CA ALA A 8 -2.018 5.780 -2.633 1.00 0.00 C ATOM 115 C ALA A 8 -2.025 4.284 -2.321 1.00 0.00 C ATOM 116 O ALA A 8 -1.549 3.478 -3.098 1.00 0.00 O ATOM 117 CB ALA A 8 -1.388 6.567 -1.484 1.00 0.00 C ATOM 0 H ALA A 8 -3.660 7.024 -2.070 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.464 5.909 -3.563 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.355 6.248 -1.348 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.412 7.632 -1.716 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.948 6.383 -0.567 1.00 0.00 H new ATOM 123 N LEU A 9 -2.562 3.899 -1.196 1.00 0.00 N ATOM 124 CA LEU A 9 -2.590 2.452 -0.862 1.00 0.00 C ATOM 125 C LEU A 9 -3.257 1.681 -1.993 1.00 0.00 C ATOM 126 O LEU A 9 -2.827 0.606 -2.355 1.00 0.00 O ATOM 127 CB LEU A 9 -3.394 2.340 0.437 1.00 0.00 C ATOM 128 CG LEU A 9 -4.861 2.680 0.191 1.00 0.00 C ATOM 129 CD1 LEU A 9 -5.620 1.416 -0.221 1.00 0.00 C ATOM 130 CD2 LEU A 9 -5.464 3.230 1.483 1.00 0.00 C ATOM 0 H LEU A 9 -2.978 4.519 -0.501 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.591 2.034 -0.735 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.311 1.329 0.836 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.980 3.014 1.187 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.938 3.422 -0.604 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.667 1.661 -0.396 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.184 1.012 -1.135 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.549 0.674 0.574 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.513 3.477 1.319 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.387 2.479 2.269 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.923 4.127 1.784 1.00 0.00 H new ATOM 142 N ARG A 10 -4.296 2.216 -2.572 1.00 0.00 N ATOM 143 CA ARG A 10 -4.948 1.489 -3.683 1.00 0.00 C ATOM 144 C ARG A 10 -3.924 1.196 -4.773 1.00 0.00 C ATOM 145 O ARG A 10 -3.919 0.126 -5.349 1.00 0.00 O ATOM 146 CB ARG A 10 -6.056 2.409 -4.164 1.00 0.00 C ATOM 147 CG ARG A 10 -7.195 2.337 -3.151 1.00 0.00 C ATOM 148 CD ARG A 10 -7.660 0.881 -3.008 1.00 0.00 C ATOM 149 NE ARG A 10 -8.268 0.544 -4.324 1.00 0.00 N ATOM 150 CZ ARG A 10 -8.631 -0.684 -4.581 1.00 0.00 C ATOM 151 NH1 ARG A 10 -8.344 -1.640 -3.741 1.00 0.00 N ATOM 152 NH2 ARG A 10 -9.282 -0.956 -5.680 1.00 0.00 N ATOM 0 H ARG A 10 -4.713 3.113 -2.325 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.356 0.524 -3.383 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.690 3.432 -4.256 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -6.403 2.105 -5.151 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.863 2.721 -2.186 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.025 2.965 -3.475 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.825 0.220 -2.778 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.383 0.774 -2.199 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.401 1.272 -5.025 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.836 -1.429 -2.882 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.628 -2.599 -3.943 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.507 -0.209 -6.338 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.565 -1.915 -5.881 1.00 0.00 H new ATOM 166 N GLU A 11 -3.016 2.100 -5.032 1.00 0.00 N ATOM 167 CA GLU A 11 -1.983 1.789 -6.043 1.00 0.00 C ATOM 168 C GLU A 11 -1.299 0.524 -5.556 1.00 0.00 C ATOM 169 O GLU A 11 -1.070 -0.416 -6.291 1.00 0.00 O ATOM 170 CB GLU A 11 -1.021 2.978 -6.028 1.00 0.00 C ATOM 171 CG GLU A 11 -0.137 2.935 -7.275 1.00 0.00 C ATOM 172 CD GLU A 11 -0.960 3.336 -8.501 1.00 0.00 C ATOM 173 OE1 GLU A 11 -1.309 4.501 -8.599 1.00 0.00 O ATOM 174 OE2 GLU A 11 -1.228 2.472 -9.318 1.00 0.00 O ATOM 0 H GLU A 11 -2.950 3.019 -4.594 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.362 1.635 -7.053 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.581 3.912 -5.999 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.403 2.948 -5.130 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.710 3.611 -7.156 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.271 1.933 -7.410 1.00 0.00 H new ATOM 181 N PHE A 12 -1.019 0.499 -4.284 1.00 0.00 N ATOM 182 CA PHE A 12 -0.395 -0.690 -3.665 1.00 0.00 C ATOM 183 C PHE A 12 -1.397 -1.837 -3.678 1.00 0.00 C ATOM 184 O PHE A 12 -1.143 -2.895 -4.216 1.00 0.00 O ATOM 185 CB PHE A 12 -0.087 -0.249 -2.245 1.00 0.00 C ATOM 186 CG PHE A 12 0.799 -1.263 -1.570 1.00 0.00 C ATOM 187 CD1 PHE A 12 1.717 -2.000 -2.321 1.00 0.00 C ATOM 188 CD2 PHE A 12 0.691 -1.473 -0.193 1.00 0.00 C ATOM 189 CE1 PHE A 12 2.529 -2.950 -1.695 1.00 0.00 C ATOM 190 CE2 PHE A 12 1.505 -2.417 0.435 1.00 0.00 C ATOM 191 CZ PHE A 12 2.424 -3.159 -0.317 1.00 0.00 C ATOM 0 H PHE A 12 -1.202 1.269 -3.640 1.00 0.00 H new ATOM 0 HA PHE A 12 0.499 -1.038 -4.183 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.404 0.724 -2.256 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.014 -0.132 -1.683 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.800 -1.836 -3.385 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.022 -0.905 0.386 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.237 -3.522 -2.276 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.426 -2.575 1.500 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.051 -3.892 0.168 1.00 0.00 H new ATOM 201 N VAL A 13 -2.555 -1.625 -3.117 1.00 0.00 N ATOM 202 CA VAL A 13 -3.576 -2.697 -3.139 1.00 0.00 C ATOM 203 C VAL A 13 -3.691 -3.206 -4.566 1.00 0.00 C ATOM 204 O VAL A 13 -4.083 -4.326 -4.817 1.00 0.00 O ATOM 205 CB VAL A 13 -4.864 -2.033 -2.675 1.00 0.00 C ATOM 206 CG1 VAL A 13 -6.037 -3.000 -2.846 1.00 0.00 C ATOM 207 CG2 VAL A 13 -4.708 -1.670 -1.202 1.00 0.00 C ATOM 0 H VAL A 13 -2.833 -0.762 -2.649 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.336 -3.548 -2.501 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.060 -1.139 -3.266 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.957 -2.519 -2.512 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.132 -3.275 -3.897 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.860 -3.896 -2.251 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.621 -1.192 -0.847 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.523 -2.574 -0.622 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.869 -0.984 -1.083 1.00 0.00 H new ATOM 217 N ALA A 14 -3.316 -2.386 -5.505 1.00 0.00 N ATOM 218 CA ALA A 14 -3.358 -2.809 -6.918 1.00 0.00 C ATOM 219 C ALA A 14 -2.132 -3.670 -7.204 1.00 0.00 C ATOM 220 O ALA A 14 -2.155 -4.549 -8.043 1.00 0.00 O ATOM 221 CB ALA A 14 -3.306 -1.514 -7.727 1.00 0.00 C ATOM 0 H ALA A 14 -2.981 -1.436 -5.347 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.245 -3.392 -7.164 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.333 -1.748 -8.791 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.162 -0.890 -7.471 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.385 -0.978 -7.497 1.00 0.00 H new ATOM 227 N VAL A 15 -1.056 -3.421 -6.502 1.00 0.00 N ATOM 228 CA VAL A 15 0.172 -4.217 -6.719 1.00 0.00 C ATOM 229 C VAL A 15 0.247 -5.371 -5.731 1.00 0.00 C ATOM 230 O VAL A 15 0.575 -6.489 -6.074 1.00 0.00 O ATOM 231 CB VAL A 15 1.320 -3.253 -6.481 1.00 0.00 C ATOM 232 CG1 VAL A 15 0.926 -1.838 -6.892 1.00 0.00 C ATOM 233 CG2 VAL A 15 1.689 -3.268 -5.012 1.00 0.00 C ATOM 0 H VAL A 15 -0.983 -2.697 -5.787 1.00 0.00 H new ATOM 0 HA VAL A 15 0.198 -4.652 -7.718 1.00 0.00 H new ATOM 0 HB VAL A 15 2.173 -3.566 -7.083 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.762 -1.161 -6.714 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.668 -1.825 -7.951 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.066 -1.515 -6.305 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.513 -2.577 -4.837 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.828 -2.964 -4.417 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.992 -4.274 -4.723 1.00 0.00 H new ATOM 243 N THR A 16 -0.051 -5.094 -4.502 1.00 0.00 N ATOM 244 CA THR A 16 0.001 -6.148 -3.464 1.00 0.00 C ATOM 245 C THR A 16 -1.355 -6.843 -3.410 1.00 0.00 C ATOM 246 O THR A 16 -1.491 -7.938 -2.904 1.00 0.00 O ATOM 247 CB THR A 16 0.334 -5.388 -2.177 1.00 0.00 C ATOM 248 OG1 THR A 16 1.568 -5.858 -1.657 1.00 0.00 O ATOM 249 CG2 THR A 16 -0.753 -5.576 -1.138 1.00 0.00 C ATOM 0 H THR A 16 -0.332 -4.172 -4.167 1.00 0.00 H new ATOM 0 HA THR A 16 0.737 -6.931 -3.646 1.00 0.00 H new ATOM 0 HB THR A 16 0.407 -4.326 -2.413 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.401 -6.596 -1.034 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.491 -5.026 -0.234 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.699 -5.202 -1.529 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.851 -6.636 -0.902 1.00 0.00 H new ATOM 257 N GLY A 17 -2.362 -6.208 -3.945 1.00 0.00 N ATOM 258 CA GLY A 17 -3.708 -6.820 -3.944 1.00 0.00 C ATOM 259 C GLY A 17 -4.196 -6.916 -2.512 1.00 0.00 C ATOM 260 O GLY A 17 -5.084 -7.683 -2.198 1.00 0.00 O ATOM 0 H GLY A 17 -2.304 -5.289 -4.383 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.397 -6.220 -4.539 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.674 -7.810 -4.399 1.00 0.00 H new ATOM 264 N ALA A 18 -3.621 -6.147 -1.629 1.00 0.00 N ATOM 265 CA ALA A 18 -4.074 -6.229 -0.215 1.00 0.00 C ATOM 266 C ALA A 18 -5.383 -5.474 -0.022 1.00 0.00 C ATOM 267 O ALA A 18 -5.979 -4.975 -0.955 1.00 0.00 O ATOM 268 CB ALA A 18 -2.989 -5.579 0.631 1.00 0.00 C ATOM 0 H ALA A 18 -2.874 -5.480 -1.820 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.242 -7.268 0.070 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.277 -5.615 1.682 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.050 -6.115 0.493 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.862 -4.541 0.325 1.00 0.00 H new ATOM 274 N GLU A 19 -5.829 -5.397 1.195 1.00 0.00 N ATOM 275 CA GLU A 19 -7.075 -4.703 1.504 1.00 0.00 C ATOM 276 C GLU A 19 -6.813 -3.230 1.789 1.00 0.00 C ATOM 277 O GLU A 19 -5.773 -2.860 2.297 1.00 0.00 O ATOM 278 CB GLU A 19 -7.545 -5.411 2.759 1.00 0.00 C ATOM 279 CG GLU A 19 -8.932 -5.958 2.508 1.00 0.00 C ATOM 280 CD GLU A 19 -9.980 -4.905 2.868 1.00 0.00 C ATOM 281 OE1 GLU A 19 -9.766 -4.190 3.834 1.00 0.00 O ATOM 282 OE2 GLU A 19 -10.980 -4.829 2.173 1.00 0.00 O ATOM 0 H GLU A 19 -5.358 -5.803 2.004 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.800 -4.728 0.690 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.860 -6.218 3.018 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.557 -4.720 3.602 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.036 -6.244 1.461 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.090 -6.859 3.101 1.00 0.00 H new ATOM 289 N GLU A 20 -7.752 -2.389 1.477 1.00 0.00 N ATOM 290 CA GLU A 20 -7.562 -0.936 1.745 1.00 0.00 C ATOM 291 C GLU A 20 -6.871 -0.748 3.094 1.00 0.00 C ATOM 292 O GLU A 20 -5.890 -0.040 3.216 1.00 0.00 O ATOM 293 CB GLU A 20 -8.970 -0.335 1.796 1.00 0.00 C ATOM 294 CG GLU A 20 -9.993 -1.417 2.146 1.00 0.00 C ATOM 295 CD GLU A 20 -11.131 -0.801 2.962 1.00 0.00 C ATOM 296 OE1 GLU A 20 -11.964 -0.132 2.371 1.00 0.00 O ATOM 297 OE2 GLU A 20 -11.150 -1.006 4.164 1.00 0.00 O ATOM 0 H GLU A 20 -8.643 -2.641 1.049 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.946 -0.460 0.982 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.006 0.463 2.537 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.218 0.112 0.833 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.387 -1.867 1.235 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.514 -2.214 2.714 1.00 0.00 H new ATOM 304 N ASP A 21 -7.396 -1.371 4.106 1.00 0.00 N ATOM 305 CA ASP A 21 -6.806 -1.235 5.465 1.00 0.00 C ATOM 306 C ASP A 21 -5.529 -2.067 5.613 1.00 0.00 C ATOM 307 O ASP A 21 -4.602 -1.672 6.294 1.00 0.00 O ATOM 308 CB ASP A 21 -7.889 -1.742 6.418 1.00 0.00 C ATOM 309 CG ASP A 21 -8.996 -0.694 6.536 1.00 0.00 C ATOM 310 OD1 ASP A 21 -8.778 0.424 6.098 1.00 0.00 O ATOM 311 OD2 ASP A 21 -10.045 -1.025 7.063 1.00 0.00 O ATOM 0 H ASP A 21 -8.216 -1.975 4.051 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.517 -0.204 5.671 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.301 -2.682 6.050 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.459 -1.945 7.399 1.00 0.00 H new ATOM 316 N ARG A 22 -5.457 -3.207 4.986 1.00 0.00 N ATOM 317 CA ARG A 22 -4.248 -4.037 5.099 1.00 0.00 C ATOM 318 C ARG A 22 -3.047 -3.244 4.618 1.00 0.00 C ATOM 319 O ARG A 22 -2.082 -3.059 5.329 1.00 0.00 O ATOM 320 CB ARG A 22 -4.540 -5.203 4.172 1.00 0.00 C ATOM 321 CG ARG A 22 -4.157 -6.494 4.870 1.00 0.00 C ATOM 322 CD ARG A 22 -2.635 -6.655 4.863 1.00 0.00 C ATOM 323 NE ARG A 22 -2.398 -8.070 5.261 1.00 0.00 N ATOM 324 CZ ARG A 22 -1.225 -8.611 5.075 1.00 0.00 C ATOM 325 NH1 ARG A 22 -0.317 -8.535 6.009 1.00 0.00 N ATOM 326 NH2 ARG A 22 -0.961 -9.229 3.958 1.00 0.00 N ATOM 0 H ARG A 22 -6.195 -3.594 4.398 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.022 -4.360 6.115 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.597 -5.218 3.906 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.979 -5.096 3.243 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.526 -6.487 5.895 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.624 -7.342 4.369 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.220 -6.447 3.877 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.161 -5.964 5.560 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.152 -8.616 5.679 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.524 -8.053 6.884 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.600 -8.958 5.864 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.671 -9.290 3.229 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.044 -9.652 3.813 1.00 0.00 H new ATOM 340 N ALA A 23 -3.117 -2.746 3.426 1.00 0.00 N ATOM 341 CA ALA A 23 -1.998 -1.934 2.910 1.00 0.00 C ATOM 342 C ALA A 23 -1.765 -0.779 3.861 1.00 0.00 C ATOM 343 O ALA A 23 -0.683 -0.594 4.367 1.00 0.00 O ATOM 344 CB ALA A 23 -2.473 -1.444 1.551 1.00 0.00 C ATOM 0 H ALA A 23 -3.902 -2.867 2.786 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.059 -2.482 2.824 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.697 -0.829 1.095 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.683 -2.299 0.909 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.380 -0.852 1.674 1.00 0.00 H new ATOM 350 N ARG A 24 -2.775 -0.013 4.125 1.00 0.00 N ATOM 351 CA ARG A 24 -2.606 1.129 5.054 1.00 0.00 C ATOM 352 C ARG A 24 -1.823 0.694 6.286 1.00 0.00 C ATOM 353 O ARG A 24 -1.045 1.451 6.839 1.00 0.00 O ATOM 354 CB ARG A 24 -4.029 1.532 5.439 1.00 0.00 C ATOM 355 CG ARG A 24 -4.101 3.046 5.636 1.00 0.00 C ATOM 356 CD ARG A 24 -5.505 3.436 6.102 1.00 0.00 C ATOM 357 NE ARG A 24 -5.392 4.863 6.511 1.00 0.00 N ATOM 358 CZ ARG A 24 -6.455 5.522 6.883 1.00 0.00 C ATOM 359 NH1 ARG A 24 -7.489 5.595 6.090 1.00 0.00 N ATOM 360 NH2 ARG A 24 -6.483 6.109 8.048 1.00 0.00 N ATOM 0 H ARG A 24 -3.712 -0.127 3.738 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.054 1.953 4.603 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.728 1.223 4.661 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.326 1.022 6.355 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.362 3.363 6.371 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.862 3.556 4.703 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.235 3.311 5.302 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.833 2.812 6.933 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.483 5.326 6.500 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.466 5.137 5.179 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.320 6.110 6.381 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.674 6.053 8.667 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.314 6.624 8.340 1.00 0.00 H new ATOM 374 N PHE A 25 -2.016 -0.520 6.718 1.00 0.00 N ATOM 375 CA PHE A 25 -1.283 -0.995 7.919 1.00 0.00 C ATOM 376 C PHE A 25 0.206 -1.072 7.623 1.00 0.00 C ATOM 377 O PHE A 25 1.020 -0.400 8.238 1.00 0.00 O ATOM 378 CB PHE A 25 -1.849 -2.386 8.208 1.00 0.00 C ATOM 379 CG PHE A 25 -2.803 -2.309 9.377 1.00 0.00 C ATOM 380 CD1 PHE A 25 -4.002 -1.597 9.257 1.00 0.00 C ATOM 381 CD2 PHE A 25 -2.488 -2.952 10.580 1.00 0.00 C ATOM 382 CE1 PHE A 25 -4.887 -1.528 10.340 1.00 0.00 C ATOM 383 CE2 PHE A 25 -3.372 -2.883 11.663 1.00 0.00 C ATOM 384 CZ PHE A 25 -4.572 -2.171 11.543 1.00 0.00 C ATOM 0 H PHE A 25 -2.647 -1.200 6.293 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.404 -0.325 8.771 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -2.365 -2.770 7.328 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.039 -3.081 8.431 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.245 -1.101 8.329 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.563 -3.501 10.672 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -5.812 -0.979 10.247 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.129 -3.379 12.591 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.254 -2.118 12.378 1.00 0.00 H new ATOM 394 N PHE A 26 0.578 -1.880 6.682 1.00 0.00 N ATOM 395 CA PHE A 26 2.010 -1.992 6.367 1.00 0.00 C ATOM 396 C PHE A 26 2.406 -0.977 5.297 1.00 0.00 C ATOM 397 O PHE A 26 3.575 -0.732 5.069 1.00 0.00 O ATOM 398 CB PHE A 26 2.265 -3.460 5.998 1.00 0.00 C ATOM 399 CG PHE A 26 1.834 -3.827 4.598 1.00 0.00 C ATOM 400 CD1 PHE A 26 0.483 -4.040 4.304 1.00 0.00 C ATOM 401 CD2 PHE A 26 2.805 -4.030 3.614 1.00 0.00 C ATOM 402 CE1 PHE A 26 0.102 -4.442 3.015 1.00 0.00 C ATOM 403 CE2 PHE A 26 2.431 -4.441 2.333 1.00 0.00 C ATOM 404 CZ PHE A 26 1.081 -4.647 2.029 1.00 0.00 C ATOM 0 H PHE A 26 -0.045 -2.462 6.123 1.00 0.00 H new ATOM 0 HA PHE A 26 2.649 -1.741 7.214 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.329 -3.671 6.106 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.739 -4.099 6.708 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.266 -3.895 5.069 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.848 -3.869 3.845 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.942 -4.593 2.781 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.185 -4.600 1.576 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.792 -4.963 1.038 1.00 0.00 H new ATOM 414 N LEU A 27 1.450 -0.315 4.694 1.00 0.00 N ATOM 415 CA LEU A 27 1.813 0.745 3.720 1.00 0.00 C ATOM 416 C LEU A 27 2.538 1.819 4.512 1.00 0.00 C ATOM 417 O LEU A 27 3.670 2.163 4.247 1.00 0.00 O ATOM 418 CB LEU A 27 0.492 1.311 3.191 1.00 0.00 C ATOM 419 CG LEU A 27 0.387 1.126 1.682 1.00 0.00 C ATOM 420 CD1 LEU A 27 -1.084 1.031 1.309 1.00 0.00 C ATOM 421 CD2 LEU A 27 0.984 2.341 0.979 1.00 0.00 C ATOM 0 H LEU A 27 0.451 -0.463 4.834 1.00 0.00 H new ATOM 0 HA LEU A 27 2.434 0.387 2.899 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.344 0.813 3.682 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.421 2.370 3.437 1.00 0.00 H new ATOM 0 HG LEU A 27 0.921 0.224 1.383 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.178 0.898 0.231 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.535 0.180 1.820 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.595 1.946 1.608 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.909 2.210 -0.101 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.438 3.237 1.274 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.032 2.446 1.260 1.00 0.00 H new ATOM 433 N GLU A 28 1.874 2.325 5.517 1.00 0.00 N ATOM 434 CA GLU A 28 2.484 3.364 6.383 1.00 0.00 C ATOM 435 C GLU A 28 3.706 2.802 7.092 1.00 0.00 C ATOM 436 O GLU A 28 4.757 3.412 7.132 1.00 0.00 O ATOM 437 CB GLU A 28 1.393 3.718 7.387 1.00 0.00 C ATOM 438 CG GLU A 28 1.258 2.605 8.417 1.00 0.00 C ATOM 439 CD GLU A 28 0.200 2.990 9.454 1.00 0.00 C ATOM 440 OE1 GLU A 28 -0.587 3.876 9.168 1.00 0.00 O ATOM 441 OE2 GLU A 28 0.196 2.390 10.517 1.00 0.00 O ATOM 0 H GLU A 28 0.924 2.057 5.774 1.00 0.00 H new ATOM 0 HA GLU A 28 2.820 4.235 5.820 1.00 0.00 H new ATOM 0 HB2 GLU A 28 1.634 4.658 7.883 1.00 0.00 H new ATOM 0 HB3 GLU A 28 0.444 3.865 6.870 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.978 1.673 7.926 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.216 2.431 8.907 1.00 0.00 H new ATOM 448 N SER A 29 3.575 1.638 7.642 1.00 0.00 N ATOM 449 CA SER A 29 4.725 1.017 8.344 1.00 0.00 C ATOM 450 C SER A 29 5.983 1.169 7.494 1.00 0.00 C ATOM 451 O SER A 29 7.079 1.322 7.997 1.00 0.00 O ATOM 452 CB SER A 29 4.342 -0.442 8.475 1.00 0.00 C ATOM 453 OG SER A 29 4.972 -1.000 9.621 1.00 0.00 O ATOM 0 H SER A 29 2.718 1.085 7.637 1.00 0.00 H new ATOM 0 HA SER A 29 4.934 1.474 9.311 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.260 -0.538 8.560 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.641 -0.989 7.581 1.00 0.00 H new ATOM 0 HG SER A 29 4.722 -1.944 9.705 1.00 0.00 H new ATOM 459 N ALA A 30 5.826 1.119 6.203 1.00 0.00 N ATOM 460 CA ALA A 30 6.993 1.248 5.295 1.00 0.00 C ATOM 461 C ALA A 30 7.007 2.615 4.595 1.00 0.00 C ATOM 462 O ALA A 30 7.845 2.881 3.757 1.00 0.00 O ATOM 463 CB ALA A 30 6.810 0.132 4.270 1.00 0.00 C ATOM 0 H ALA A 30 4.929 0.993 5.735 1.00 0.00 H new ATOM 0 HA ALA A 30 7.936 1.172 5.837 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.634 0.155 3.556 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.798 -0.832 4.779 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.868 0.275 3.741 1.00 0.00 H new ATOM 469 N GLY A 31 6.084 3.479 4.920 1.00 0.00 N ATOM 470 CA GLY A 31 6.048 4.814 4.265 1.00 0.00 C ATOM 471 C GLY A 31 5.214 4.720 2.987 1.00 0.00 C ATOM 472 O GLY A 31 5.553 5.273 1.959 1.00 0.00 O ATOM 0 H GLY A 31 5.353 3.316 5.612 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.619 5.553 4.941 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.060 5.146 4.031 1.00 0.00 H new ATOM 476 N TRP A 32 4.129 4.006 3.056 1.00 0.00 N ATOM 477 CA TRP A 32 3.246 3.818 1.897 1.00 0.00 C ATOM 478 C TRP A 32 4.056 3.679 0.623 1.00 0.00 C ATOM 479 O TRP A 32 3.597 3.984 -0.461 1.00 0.00 O ATOM 480 CB TRP A 32 2.363 5.043 1.850 1.00 0.00 C ATOM 481 CG TRP A 32 1.813 5.331 3.202 1.00 0.00 C ATOM 482 CD1 TRP A 32 2.509 5.833 4.246 1.00 0.00 C ATOM 483 CD2 TRP A 32 0.449 5.146 3.664 1.00 0.00 C ATOM 484 NE1 TRP A 32 1.654 5.959 5.327 1.00 0.00 N ATOM 485 CE2 TRP A 32 0.372 5.548 5.012 1.00 0.00 C ATOM 486 CE3 TRP A 32 -0.719 4.667 3.044 1.00 0.00 C ATOM 487 CZ2 TRP A 32 -0.822 5.479 5.723 1.00 0.00 C ATOM 488 CZ3 TRP A 32 -1.925 4.599 3.757 1.00 0.00 C ATOM 489 CH2 TRP A 32 -1.975 5.005 5.096 1.00 0.00 C ATOM 0 H TRP A 32 3.815 3.532 3.903 1.00 0.00 H new ATOM 0 HA TRP A 32 2.654 2.907 1.986 1.00 0.00 H new ATOM 0 HB2 TRP A 32 2.935 5.899 1.492 1.00 0.00 H new ATOM 0 HB3 TRP A 32 1.548 4.886 1.143 1.00 0.00 H new ATOM 0 HD1 TRP A 32 3.557 6.093 4.238 1.00 0.00 H new ATOM 0 HE1 TRP A 32 1.935 6.311 6.242 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -0.687 4.349 2.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.856 5.791 6.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -2.818 4.232 3.272 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.905 4.951 5.643 1.00 0.00 H new ATOM 500 N ASP A 33 5.250 3.200 0.744 1.00 0.00 N ATOM 501 CA ASP A 33 6.088 3.018 -0.466 1.00 0.00 C ATOM 502 C ASP A 33 5.930 1.586 -0.976 1.00 0.00 C ATOM 503 O ASP A 33 5.772 0.656 -0.210 1.00 0.00 O ATOM 504 CB ASP A 33 7.512 3.270 -0.003 1.00 0.00 C ATOM 505 CG ASP A 33 8.283 4.016 -1.094 1.00 0.00 C ATOM 506 OD1 ASP A 33 8.550 3.415 -2.120 1.00 0.00 O ATOM 507 OD2 ASP A 33 8.592 5.177 -0.883 1.00 0.00 O ATOM 0 H ASP A 33 5.685 2.926 1.625 1.00 0.00 H new ATOM 0 HA ASP A 33 5.810 3.688 -1.279 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.508 3.854 0.917 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.005 2.324 0.222 1.00 0.00 H new ATOM 512 N LEU A 34 5.955 1.403 -2.260 1.00 0.00 N ATOM 513 CA LEU A 34 5.788 0.038 -2.825 1.00 0.00 C ATOM 514 C LEU A 34 7.080 -0.774 -2.681 1.00 0.00 C ATOM 515 O LEU A 34 7.105 -1.787 -2.015 1.00 0.00 O ATOM 516 CB LEU A 34 5.433 0.271 -4.293 1.00 0.00 C ATOM 517 CG LEU A 34 3.910 0.325 -4.424 1.00 0.00 C ATOM 518 CD1 LEU A 34 3.432 1.779 -4.415 1.00 0.00 C ATOM 519 CD2 LEU A 34 3.486 -0.345 -5.733 1.00 0.00 C ATOM 0 H LEU A 34 6.085 2.144 -2.949 1.00 0.00 H new ATOM 0 HA LEU A 34 5.020 -0.537 -2.308 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.876 1.202 -4.646 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.838 -0.530 -4.912 1.00 0.00 H new ATOM 0 HG LEU A 34 3.462 -0.201 -3.581 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.346 1.806 -4.509 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.727 2.253 -3.479 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.882 2.315 -5.251 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.401 -0.307 -5.826 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.941 0.178 -6.574 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.814 -1.385 -5.732 1.00 0.00 H new ATOM 531 N GLN A 35 8.155 -0.344 -3.289 1.00 0.00 N ATOM 532 CA GLN A 35 9.430 -1.114 -3.165 1.00 0.00 C ATOM 533 C GLN A 35 9.530 -1.729 -1.766 1.00 0.00 C ATOM 534 O GLN A 35 9.992 -2.840 -1.592 1.00 0.00 O ATOM 535 CB GLN A 35 10.539 -0.082 -3.378 1.00 0.00 C ATOM 536 CG GLN A 35 11.189 -0.305 -4.745 1.00 0.00 C ATOM 537 CD GLN A 35 12.222 -1.429 -4.643 1.00 0.00 C ATOM 538 OE1 GLN A 35 13.093 -1.409 -3.670 1.00 0.00 O flip ATOM 539 NE2 GLN A 35 12.239 -2.331 -5.455 1.00 0.00 N flip ATOM 0 H GLN A 35 8.207 0.499 -3.861 1.00 0.00 H new ATOM 0 HA GLN A 35 9.495 -1.932 -3.882 1.00 0.00 H new ATOM 0 HB2 GLN A 35 10.128 0.926 -3.319 1.00 0.00 H new ATOM 0 HB3 GLN A 35 11.287 -0.168 -2.590 1.00 0.00 H new ATOM 0 HG2 GLN A 35 10.429 -0.561 -5.483 1.00 0.00 H new ATOM 0 HG3 GLN A 35 11.668 0.613 -5.086 1.00 0.00 H new ATOM 0 HE21 GLN A 35 11.559 -2.346 -6.215 1.00 0.00 H new ATOM 0 HE22 GLN A 35 12.934 -3.074 -5.378 1.00 0.00 H new ATOM 548 N ILE A 36 9.074 -1.018 -0.775 1.00 0.00 N ATOM 549 CA ILE A 36 9.109 -1.548 0.623 1.00 0.00 C ATOM 550 C ILE A 36 7.860 -2.365 0.875 1.00 0.00 C ATOM 551 O ILE A 36 7.889 -3.575 0.996 1.00 0.00 O ATOM 552 CB ILE A 36 9.063 -0.319 1.528 1.00 0.00 C ATOM 553 CG1 ILE A 36 9.662 0.876 0.808 1.00 0.00 C ATOM 554 CG2 ILE A 36 9.816 -0.593 2.822 1.00 0.00 C ATOM 555 CD1 ILE A 36 11.012 0.493 0.198 1.00 0.00 C ATOM 0 H ILE A 36 8.674 -0.084 -0.870 1.00 0.00 H new ATOM 0 HA ILE A 36 9.988 -2.168 0.799 1.00 0.00 H new ATOM 0 HB ILE A 36 8.025 -0.096 1.773 1.00 0.00 H new ATOM 0 HG12 ILE A 36 8.984 1.218 0.026 1.00 0.00 H new ATOM 0 HG13 ILE A 36 9.790 1.705 1.504 1.00 0.00 H new ATOM 0 HG21 ILE A 36 9.777 0.290 3.460 1.00 0.00 H new ATOM 0 HG22 ILE A 36 9.356 -1.435 3.339 1.00 0.00 H new ATOM 0 HG23 ILE A 36 10.855 -0.831 2.595 1.00 0.00 H new ATOM 0 HD11 ILE A 36 11.436 1.355 -0.317 1.00 0.00 H new ATOM 0 HD12 ILE A 36 11.691 0.172 0.988 1.00 0.00 H new ATOM 0 HD13 ILE A 36 10.872 -0.322 -0.513 1.00 0.00 H new ATOM 567 N ALA A 37 6.756 -1.688 0.950 1.00 0.00 N ATOM 568 CA ALA A 37 5.465 -2.386 1.191 1.00 0.00 C ATOM 569 C ALA A 37 5.356 -3.570 0.238 1.00 0.00 C ATOM 570 O ALA A 37 5.052 -4.678 0.632 1.00 0.00 O ATOM 571 CB ALA A 37 4.383 -1.347 0.894 1.00 0.00 C ATOM 0 H ALA A 37 6.689 -0.675 0.855 1.00 0.00 H new ATOM 0 HA ALA A 37 5.373 -2.771 2.207 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.400 -1.791 1.051 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.506 -0.493 1.560 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.471 -1.016 -0.141 1.00 0.00 H new ATOM 577 N LEU A 38 5.619 -3.342 -1.017 1.00 0.00 N ATOM 578 CA LEU A 38 5.546 -4.455 -2.000 1.00 0.00 C ATOM 579 C LEU A 38 6.603 -5.511 -1.669 1.00 0.00 C ATOM 580 O LEU A 38 6.304 -6.682 -1.548 1.00 0.00 O ATOM 581 CB LEU A 38 5.832 -3.817 -3.361 1.00 0.00 C ATOM 582 CG LEU A 38 4.654 -4.074 -4.299 1.00 0.00 C ATOM 583 CD1 LEU A 38 5.056 -3.730 -5.733 1.00 0.00 C ATOM 584 CD2 LEU A 38 4.252 -5.549 -4.223 1.00 0.00 C ATOM 0 H LEU A 38 5.881 -2.435 -1.404 1.00 0.00 H new ATOM 0 HA LEU A 38 4.576 -4.953 -1.987 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.992 -2.745 -3.246 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.746 -4.233 -3.785 1.00 0.00 H new ATOM 0 HG LEU A 38 3.811 -3.451 -3.999 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.214 -3.914 -6.401 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.341 -2.679 -5.789 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.900 -4.351 -6.033 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.411 -5.732 -4.892 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.095 -6.172 -4.521 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.962 -5.795 -3.201 1.00 0.00 H new ATOM 596 N ALA A 39 7.836 -5.107 -1.514 1.00 0.00 N ATOM 597 CA ALA A 39 8.901 -6.095 -1.184 1.00 0.00 C ATOM 598 C ALA A 39 8.454 -6.970 -0.011 1.00 0.00 C ATOM 599 O ALA A 39 8.723 -8.153 0.034 1.00 0.00 O ATOM 600 CB ALA A 39 10.118 -5.256 -0.795 1.00 0.00 C ATOM 0 H ALA A 39 8.149 -4.140 -1.601 1.00 0.00 H new ATOM 0 HA ALA A 39 9.121 -6.762 -2.017 1.00 0.00 H new ATOM 0 HB1 ALA A 39 10.947 -5.915 -0.537 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.406 -4.622 -1.633 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.870 -4.632 0.064 1.00 0.00 H new ATOM 606 N SER A 40 7.771 -6.393 0.942 1.00 0.00 N ATOM 607 CA SER A 40 7.307 -7.190 2.110 1.00 0.00 C ATOM 608 C SER A 40 6.331 -8.271 1.656 1.00 0.00 C ATOM 609 O SER A 40 6.534 -9.445 1.888 1.00 0.00 O ATOM 610 CB SER A 40 6.614 -6.187 3.031 1.00 0.00 C ATOM 611 OG SER A 40 7.283 -6.161 4.285 1.00 0.00 O ATOM 0 H SER A 40 7.516 -5.406 0.960 1.00 0.00 H new ATOM 0 HA SER A 40 8.129 -7.698 2.614 1.00 0.00 H new ATOM 0 HB2 SER A 40 6.624 -5.195 2.580 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.569 -6.464 3.169 1.00 0.00 H new ATOM 0 HG SER A 40 6.842 -5.517 4.878 1.00 0.00 H new ATOM 617 N PHE A 41 5.278 -7.887 0.998 1.00 0.00 N ATOM 618 CA PHE A 41 4.307 -8.867 0.514 1.00 0.00 C ATOM 619 C PHE A 41 5.022 -10.083 -0.068 1.00 0.00 C ATOM 620 O PHE A 41 4.730 -11.214 0.268 1.00 0.00 O ATOM 621 CB PHE A 41 3.599 -8.085 -0.567 1.00 0.00 C ATOM 622 CG PHE A 41 2.145 -8.023 -0.239 1.00 0.00 C ATOM 623 CD1 PHE A 41 1.749 -7.311 0.888 1.00 0.00 C ATOM 624 CD2 PHE A 41 1.200 -8.666 -1.041 1.00 0.00 C ATOM 625 CE1 PHE A 41 0.408 -7.233 1.226 1.00 0.00 C ATOM 626 CE2 PHE A 41 -0.157 -8.589 -0.705 1.00 0.00 C ATOM 627 CZ PHE A 41 -0.553 -7.871 0.431 1.00 0.00 C ATOM 0 H PHE A 41 5.056 -6.916 0.777 1.00 0.00 H new ATOM 0 HA PHE A 41 3.641 -9.259 1.282 1.00 0.00 H new ATOM 0 HB2 PHE A 41 4.013 -7.079 -0.639 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.748 -8.561 -1.536 1.00 0.00 H new ATOM 0 HD1 PHE A 41 2.489 -6.818 1.501 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.514 -9.219 -1.914 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.103 -6.680 2.102 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.896 -9.081 -1.320 1.00 0.00 H new ATOM 0 HZ PHE A 41 -1.599 -7.809 0.694 1.00 0.00 H new ATOM 637 N TYR A 42 5.956 -9.854 -0.946 1.00 0.00 N ATOM 638 CA TYR A 42 6.692 -10.981 -1.563 1.00 0.00 C ATOM 639 C TYR A 42 7.800 -11.472 -0.626 1.00 0.00 C ATOM 640 O TYR A 42 7.947 -12.655 -0.389 1.00 0.00 O ATOM 641 CB TYR A 42 7.290 -10.401 -2.844 1.00 0.00 C ATOM 642 CG TYR A 42 6.197 -9.780 -3.687 1.00 0.00 C ATOM 643 CD1 TYR A 42 4.850 -9.958 -3.341 1.00 0.00 C ATOM 644 CD2 TYR A 42 6.533 -9.021 -4.815 1.00 0.00 C ATOM 645 CE1 TYR A 42 3.842 -9.379 -4.122 1.00 0.00 C ATOM 646 CE2 TYR A 42 5.525 -8.442 -5.595 1.00 0.00 C ATOM 647 CZ TYR A 42 4.180 -8.620 -5.249 1.00 0.00 C ATOM 648 OH TYR A 42 3.188 -8.049 -6.018 1.00 0.00 O ATOM 0 H TYR A 42 6.240 -8.927 -1.262 1.00 0.00 H new ATOM 0 HA TYR A 42 6.047 -11.837 -1.761 1.00 0.00 H new ATOM 0 HB2 TYR A 42 8.042 -9.651 -2.598 1.00 0.00 H new ATOM 0 HB3 TYR A 42 7.795 -11.185 -3.408 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.589 -10.542 -2.471 1.00 0.00 H new ATOM 0 HD2 TYR A 42 7.570 -8.882 -5.083 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.805 -9.518 -3.855 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.785 -7.857 -6.465 1.00 0.00 H new ATOM 0 HH TYR A 42 2.495 -7.676 -5.434 1.00 0.00 H new ATOM 658 N GLU A 43 8.585 -10.571 -0.099 1.00 0.00 N ATOM 659 CA GLU A 43 9.683 -10.975 0.811 1.00 0.00 C ATOM 660 C GLU A 43 9.367 -10.573 2.245 1.00 0.00 C ATOM 661 O GLU A 43 8.714 -9.582 2.498 1.00 0.00 O ATOM 662 CB GLU A 43 10.920 -10.227 0.317 1.00 0.00 C ATOM 663 CG GLU A 43 10.793 -9.933 -1.181 1.00 0.00 C ATOM 664 CD GLU A 43 12.086 -9.290 -1.687 1.00 0.00 C ATOM 665 OE1 GLU A 43 13.116 -9.941 -1.611 1.00 0.00 O ATOM 666 OE2 GLU A 43 12.025 -8.160 -2.141 1.00 0.00 O ATOM 0 H GLU A 43 8.508 -9.567 -0.264 1.00 0.00 H new ATOM 0 HA GLU A 43 9.829 -12.055 0.806 1.00 0.00 H new ATOM 0 HB2 GLU A 43 11.036 -9.295 0.870 1.00 0.00 H new ATOM 0 HB3 GLU A 43 11.814 -10.822 0.504 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.595 -10.855 -1.728 1.00 0.00 H new ATOM 0 HG3 GLU A 43 9.949 -9.268 -1.361 1.00 0.00 H new ATOM 673 N ASP A 44 9.852 -11.325 3.188 1.00 0.00 N ATOM 674 CA ASP A 44 9.606 -10.976 4.612 1.00 0.00 C ATOM 675 C ASP A 44 10.466 -9.769 4.976 1.00 0.00 C ATOM 676 O ASP A 44 10.424 -9.267 6.082 1.00 0.00 O ATOM 677 CB ASP A 44 10.037 -12.209 5.407 1.00 0.00 C ATOM 678 CG ASP A 44 9.426 -12.153 6.808 1.00 0.00 C ATOM 679 OD1 ASP A 44 8.211 -12.199 6.905 1.00 0.00 O ATOM 680 OD2 ASP A 44 10.183 -12.063 7.761 1.00 0.00 O ATOM 0 H ASP A 44 10.408 -12.166 3.035 1.00 0.00 H new ATOM 0 HA ASP A 44 8.567 -10.719 4.817 1.00 0.00 H new ATOM 0 HB2 ASP A 44 9.715 -13.116 4.895 1.00 0.00 H new ATOM 0 HB3 ASP A 44 11.124 -12.249 5.474 1.00 0.00 H new ATOM 685 N GLY A 45 11.249 -9.301 4.041 1.00 0.00 N ATOM 686 CA GLY A 45 12.120 -8.123 4.317 1.00 0.00 C ATOM 687 C GLY A 45 13.568 -8.461 3.962 1.00 0.00 C ATOM 688 O GLY A 45 14.367 -8.786 4.817 1.00 0.00 O ATOM 0 H GLY A 45 11.323 -9.684 3.098 1.00 0.00 H new ATOM 0 HA2 GLY A 45 11.783 -7.265 3.735 1.00 0.00 H new ATOM 0 HA3 GLY A 45 12.048 -7.843 5.368 1.00 0.00 H new ATOM 692 N GLY A 46 13.914 -8.388 2.706 1.00 0.00 N ATOM 693 CA GLY A 46 15.311 -8.706 2.298 1.00 0.00 C ATOM 694 C GLY A 46 16.291 -7.911 3.162 1.00 0.00 C ATOM 695 O GLY A 46 15.849 -6.985 3.823 1.00 0.00 O ATOM 696 OXT GLY A 46 17.465 -8.240 3.148 1.00 0.00 O ATOM 0 H GLY A 46 13.289 -8.122 1.945 1.00 0.00 H new ATOM 0 HA2 GLY A 46 15.498 -9.774 2.407 1.00 0.00 H new ATOM 0 HA3 GLY A 46 15.458 -8.462 1.246 1.00 0.00 H new TER 700 GLY A 46