USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 319 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 17 CYS SG : rot -22:sc= 0.00691 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.931 X(o=-0.93,f=-0.93) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -3.32! K(o=-3.3!,f=-0.73) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0211 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0448 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= -4.34! C(o=-4.3!,f=-6.1!) USER MOD Single : A 41 THR OG1 : rot 60:sc= -1.88 USER MOD Single : A 55 CYS SG : rot 180:sc= -0.463 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 150:sc= -1.18 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 17 -2.612 -8.114 3.450 1.00 0.00 N ATOM 27 CA CYS A 17 -2.586 -6.662 3.539 1.00 0.00 C ATOM 28 C CYS A 17 -1.492 -6.217 4.494 1.00 0.00 C ATOM 29 O CYS A 17 -1.351 -6.760 5.589 1.00 0.00 O ATOM 30 CB CYS A 17 -3.939 -6.111 3.999 1.00 0.00 C ATOM 31 SG CYS A 17 -4.742 -7.076 5.304 1.00 0.00 S ATOM 0 HA CYS A 17 -2.379 -6.266 2.545 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.799 -5.090 4.354 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.607 -6.060 3.139 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.272 -8.288 5.299 1.00 0.00 H new ATOM 37 N GLU A 18 -0.724 -5.227 4.075 1.00 0.00 N ATOM 38 CA GLU A 18 0.359 -4.706 4.898 1.00 0.00 C ATOM 39 C GLU A 18 0.244 -3.202 5.019 1.00 0.00 C ATOM 40 O GLU A 18 -0.214 -2.539 4.102 1.00 0.00 O ATOM 41 CB GLU A 18 1.719 -5.084 4.311 1.00 0.00 C ATOM 42 CG GLU A 18 2.902 -4.550 5.106 1.00 0.00 C ATOM 43 CD GLU A 18 4.162 -5.365 4.893 1.00 0.00 C ATOM 44 OE1 GLU A 18 4.048 -6.542 4.488 1.00 0.00 O ATOM 45 OE2 GLU A 18 5.264 -4.828 5.130 1.00 0.00 O ATOM 0 H GLU A 18 -0.828 -4.766 3.171 1.00 0.00 H new ATOM 0 HA GLU A 18 0.279 -5.150 5.890 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.791 -6.170 4.256 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.780 -4.708 3.290 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.090 -3.515 4.820 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.651 -4.547 6.167 1.00 0.00 H new ATOM 52 N LEU A 19 0.667 -2.671 6.148 1.00 0.00 N ATOM 53 CA LEU A 19 0.605 -1.228 6.364 1.00 0.00 C ATOM 54 C LEU A 19 1.745 -0.535 5.636 1.00 0.00 C ATOM 55 O LEU A 19 2.906 -0.928 5.746 1.00 0.00 O ATOM 56 CB LEU A 19 0.642 -0.856 7.849 1.00 0.00 C ATOM 57 CG LEU A 19 0.143 -1.925 8.821 1.00 0.00 C ATOM 58 CD1 LEU A 19 0.062 -1.362 10.231 1.00 0.00 C ATOM 59 CD2 LEU A 19 -1.213 -2.461 8.382 1.00 0.00 C ATOM 0 H LEU A 19 1.054 -3.204 6.926 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.350 -0.890 5.963 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.669 -0.603 8.114 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.045 0.044 7.992 1.00 0.00 H new ATOM 0 HG LEU A 19 0.854 -2.751 8.817 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.295 -2.135 10.912 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.050 -1.029 10.547 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.628 -0.518 10.247 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.550 -3.221 9.088 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.935 -1.645 8.355 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.126 -2.902 7.389 1.00 0.00 H new ATOM 71 N THR A 20 1.393 0.496 4.891 1.00 0.00 N ATOM 72 CA THR A 20 2.364 1.264 4.128 1.00 0.00 C ATOM 73 C THR A 20 2.042 2.750 4.191 1.00 0.00 C ATOM 74 O THR A 20 0.887 3.140 4.361 1.00 0.00 O ATOM 75 CB THR A 20 2.399 0.790 2.673 1.00 0.00 C ATOM 76 OG1 THR A 20 3.426 1.452 1.956 1.00 0.00 O ATOM 77 CG2 THR A 20 1.101 1.024 1.931 1.00 0.00 C ATOM 0 H THR A 20 0.432 0.825 4.797 1.00 0.00 H new ATOM 0 HA THR A 20 3.348 1.105 4.570 1.00 0.00 H new ATOM 0 HB THR A 20 2.578 -0.284 2.726 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.434 1.135 1.029 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.198 0.664 0.907 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.295 0.486 2.430 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.875 2.090 1.921 1.00 0.00 H new ATOM 85 N VAL A 21 3.068 3.573 4.045 1.00 0.00 N ATOM 86 CA VAL A 21 2.908 5.014 4.075 1.00 0.00 C ATOM 87 C VAL A 21 3.350 5.612 2.751 1.00 0.00 C ATOM 88 O VAL A 21 4.410 5.266 2.230 1.00 0.00 O ATOM 89 CB VAL A 21 3.723 5.656 5.214 1.00 0.00 C ATOM 90 CG1 VAL A 21 2.989 5.524 6.539 1.00 0.00 C ATOM 91 CG2 VAL A 21 5.116 5.047 5.304 1.00 0.00 C ATOM 0 H VAL A 21 4.029 3.261 3.903 1.00 0.00 H new ATOM 0 HA VAL A 21 1.852 5.222 4.249 1.00 0.00 H new ATOM 0 HB VAL A 21 3.837 6.717 4.989 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.581 5.984 7.330 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.023 6.025 6.471 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.836 4.469 6.767 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.668 5.520 6.116 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.034 3.977 5.495 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.645 5.208 4.365 1.00 0.00 H new ATOM 101 N VAL A 22 2.536 6.499 2.197 1.00 0.00 N ATOM 102 CA VAL A 22 2.863 7.117 0.931 1.00 0.00 C ATOM 103 C VAL A 22 3.984 8.129 1.080 1.00 0.00 C ATOM 104 O VAL A 22 3.934 9.014 1.935 1.00 0.00 O ATOM 105 CB VAL A 22 1.649 7.795 0.259 1.00 0.00 C ATOM 106 CG1 VAL A 22 0.946 6.820 -0.664 1.00 0.00 C ATOM 107 CG2 VAL A 22 0.674 8.379 1.274 1.00 0.00 C ATOM 0 H VAL A 22 1.651 6.802 2.605 1.00 0.00 H new ATOM 0 HA VAL A 22 3.191 6.303 0.285 1.00 0.00 H new ATOM 0 HB VAL A 22 2.029 8.630 -0.329 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.092 7.312 -1.131 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.639 6.486 -1.436 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.600 5.960 -0.090 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.161 8.844 0.750 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.300 7.584 1.919 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.184 9.128 1.880 1.00 0.00 H new ATOM 117 N LEU A 23 5.002 7.986 0.242 1.00 0.00 N ATOM 118 CA LEU A 23 6.144 8.878 0.275 1.00 0.00 C ATOM 119 C LEU A 23 5.837 10.203 -0.418 1.00 0.00 C ATOM 120 O LEU A 23 6.483 11.214 -0.145 1.00 0.00 O ATOM 121 CB LEU A 23 7.370 8.222 -0.370 1.00 0.00 C ATOM 122 CG LEU A 23 7.477 6.703 -0.192 1.00 0.00 C ATOM 123 CD1 LEU A 23 8.794 6.192 -0.758 1.00 0.00 C ATOM 124 CD2 LEU A 23 7.344 6.326 1.276 1.00 0.00 C ATOM 0 H LEU A 23 5.056 7.257 -0.470 1.00 0.00 H new ATOM 0 HA LEU A 23 6.365 9.083 1.323 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.361 8.445 -1.437 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.267 8.683 0.044 1.00 0.00 H new ATOM 0 HG LEU A 23 6.661 6.234 -0.741 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.853 5.112 -0.623 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.850 6.429 -1.821 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.624 6.669 -0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.422 5.244 1.382 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.138 6.805 1.848 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.376 6.658 1.651 1.00 0.00 H new ATOM 136 N GLN A 24 4.864 10.196 -1.324 1.00 0.00 N ATOM 137 CA GLN A 24 4.491 11.393 -2.048 1.00 0.00 C ATOM 138 C GLN A 24 2.980 11.427 -2.276 1.00 0.00 C ATOM 139 O GLN A 24 2.341 10.379 -2.376 1.00 0.00 O ATOM 140 CB GLN A 24 5.275 11.444 -3.361 1.00 0.00 C ATOM 141 CG GLN A 24 4.757 10.549 -4.469 1.00 0.00 C ATOM 142 CD GLN A 24 5.107 11.070 -5.849 1.00 0.00 C ATOM 143 OE1 GLN A 24 4.246 11.172 -6.723 1.00 0.00 O ATOM 144 NE2 GLN A 24 6.376 11.403 -6.052 1.00 0.00 N ATOM 0 H GLN A 24 4.321 9.368 -1.571 1.00 0.00 H new ATOM 0 HA GLN A 24 4.742 12.279 -1.465 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.279 12.473 -3.721 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.311 11.175 -3.155 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.171 9.548 -4.346 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.674 10.459 -4.382 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.056 11.302 -5.299 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.671 11.760 -6.961 1.00 0.00 H new ATOM 153 N ASP A 25 2.408 12.624 -2.360 1.00 0.00 N ATOM 154 CA ASP A 25 0.970 12.746 -2.580 1.00 0.00 C ATOM 155 C ASP A 25 0.618 12.256 -3.975 1.00 0.00 C ATOM 156 O ASP A 25 1.392 12.404 -4.920 1.00 0.00 O ATOM 157 CB ASP A 25 0.431 14.185 -2.410 1.00 0.00 C ATOM 158 CG ASP A 25 1.424 15.180 -1.824 1.00 0.00 C ATOM 159 OD1 ASP A 25 1.668 15.125 -0.601 1.00 0.00 O ATOM 160 OD2 ASP A 25 1.955 16.008 -2.592 1.00 0.00 O ATOM 0 H ASP A 25 2.907 13.510 -2.281 1.00 0.00 H new ATOM 0 HA ASP A 25 0.497 12.133 -1.813 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.104 14.552 -3.383 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.450 14.153 -1.769 1.00 0.00 H new ATOM 165 N PHE A 26 -0.559 11.680 -4.085 1.00 0.00 N ATOM 166 CA PHE A 26 -1.052 11.163 -5.349 1.00 0.00 C ATOM 167 C PHE A 26 -2.543 11.355 -5.467 1.00 0.00 C ATOM 168 O PHE A 26 -3.247 11.412 -4.469 1.00 0.00 O ATOM 169 CB PHE A 26 -0.736 9.684 -5.507 1.00 0.00 C ATOM 170 CG PHE A 26 -0.991 9.169 -6.896 1.00 0.00 C ATOM 171 CD1 PHE A 26 -0.038 9.316 -7.889 1.00 0.00 C ATOM 172 CD2 PHE A 26 -2.187 8.539 -7.207 1.00 0.00 C ATOM 173 CE1 PHE A 26 -0.269 8.845 -9.167 1.00 0.00 C ATOM 174 CE2 PHE A 26 -2.423 8.066 -8.483 1.00 0.00 C ATOM 175 CZ PHE A 26 -1.463 8.219 -9.464 1.00 0.00 C ATOM 0 H PHE A 26 -1.203 11.555 -3.304 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.547 11.723 -6.136 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.309 9.513 -5.249 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.337 9.113 -4.799 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.898 9.805 -7.662 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.941 8.417 -6.444 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.483 8.966 -9.932 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.358 7.577 -8.714 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.646 7.849 -10.462 1.00 0.00 H new ATOM 185 N SER A 27 -3.020 11.442 -6.688 1.00 0.00 N ATOM 186 CA SER A 27 -4.417 11.596 -6.945 1.00 0.00 C ATOM 187 C SER A 27 -4.876 10.491 -7.884 1.00 0.00 C ATOM 188 O SER A 27 -4.179 10.143 -8.837 1.00 0.00 O ATOM 189 CB SER A 27 -4.664 12.953 -7.566 1.00 0.00 C ATOM 190 OG SER A 27 -3.538 13.392 -8.305 1.00 0.00 O ATOM 0 H SER A 27 -2.441 11.407 -7.527 1.00 0.00 H new ATOM 0 HA SER A 27 -4.980 11.527 -6.014 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.534 12.903 -8.220 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.894 13.677 -6.784 1.00 0.00 H new ATOM 0 HG SER A 27 -3.726 14.270 -8.697 1.00 0.00 H new ATOM 196 N ALA A 28 -6.030 9.927 -7.586 1.00 0.00 N ATOM 197 CA ALA A 28 -6.592 8.839 -8.361 1.00 0.00 C ATOM 198 C ALA A 28 -6.612 9.103 -9.861 1.00 0.00 C ATOM 199 O ALA A 28 -6.117 10.120 -10.347 1.00 0.00 O ATOM 200 CB ALA A 28 -7.996 8.549 -7.878 1.00 0.00 C ATOM 0 H ALA A 28 -6.607 10.212 -6.795 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.941 7.978 -8.207 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.419 7.731 -8.460 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -7.968 8.268 -6.825 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.614 9.439 -8.000 1.00 0.00 H new ATOM 206 N ALA A 29 -7.206 8.158 -10.579 1.00 0.00 N ATOM 207 CA ALA A 29 -7.327 8.230 -12.029 1.00 0.00 C ATOM 208 C ALA A 29 -7.997 6.973 -12.568 1.00 0.00 C ATOM 209 O ALA A 29 -8.741 7.024 -13.548 1.00 0.00 O ATOM 210 CB ALA A 29 -5.962 8.421 -12.678 1.00 0.00 C ATOM 0 H ALA A 29 -7.618 7.319 -10.171 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.947 9.092 -12.277 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.078 8.472 -13.761 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.514 9.347 -12.317 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.316 7.581 -12.421 1.00 0.00 H new ATOM 216 N HIS A 30 -7.728 5.838 -11.921 1.00 0.00 N ATOM 217 CA HIS A 30 -8.305 4.567 -12.339 1.00 0.00 C ATOM 218 C HIS A 30 -9.416 4.111 -11.391 1.00 0.00 C ATOM 219 O HIS A 30 -9.737 4.770 -10.397 1.00 0.00 O ATOM 220 CB HIS A 30 -7.238 3.472 -12.454 1.00 0.00 C ATOM 221 CG HIS A 30 -5.947 3.934 -13.063 1.00 0.00 C ATOM 222 ND1 HIS A 30 -5.315 3.254 -14.084 1.00 0.00 N ATOM 223 CD2 HIS A 30 -5.166 5.008 -12.794 1.00 0.00 C ATOM 224 CE1 HIS A 30 -4.204 3.888 -14.414 1.00 0.00 C ATOM 225 NE2 HIS A 30 -4.091 4.955 -13.646 1.00 0.00 N ATOM 0 H HIS A 30 -7.115 5.776 -11.108 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.739 4.733 -13.325 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -7.036 3.072 -11.461 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.637 2.653 -13.053 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.354 5.765 -12.048 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.507 3.585 -15.181 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.328 5.631 -13.680 1.00 0.00 H new ATOM 234 N SER A 31 -9.999 2.971 -11.727 1.00 0.00 N ATOM 235 CA SER A 31 -11.097 2.382 -10.961 1.00 0.00 C ATOM 236 C SER A 31 -10.805 2.325 -9.467 1.00 0.00 C ATOM 237 O SER A 31 -11.486 2.966 -8.668 1.00 0.00 O ATOM 238 CB SER A 31 -11.400 0.975 -11.479 1.00 0.00 C ATOM 239 OG SER A 31 -12.293 0.294 -10.614 1.00 0.00 O ATOM 0 H SER A 31 -9.726 2.422 -12.542 1.00 0.00 H new ATOM 0 HA SER A 31 -11.964 3.028 -11.099 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.832 1.037 -12.478 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.473 0.409 -11.568 1.00 0.00 H new ATOM 0 HG SER A 31 -12.472 -0.602 -10.968 1.00 0.00 H new ATOM 245 N SER A 32 -9.806 1.540 -9.093 1.00 0.00 N ATOM 246 CA SER A 32 -9.449 1.388 -7.691 1.00 0.00 C ATOM 247 C SER A 32 -8.372 2.384 -7.266 1.00 0.00 C ATOM 248 O SER A 32 -7.494 2.043 -6.480 1.00 0.00 O ATOM 249 CB SER A 32 -8.974 -0.042 -7.424 1.00 0.00 C ATOM 250 OG SER A 32 -8.156 -0.514 -8.480 1.00 0.00 O ATOM 0 H SER A 32 -9.230 1.000 -9.739 1.00 0.00 H new ATOM 0 HA SER A 32 -10.341 1.594 -7.099 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.418 -0.075 -6.487 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.836 -0.699 -7.306 1.00 0.00 H new ATOM 0 HG SER A 32 -7.864 -1.429 -8.284 1.00 0.00 H new ATOM 256 N GLU A 33 -8.440 3.612 -7.783 1.00 0.00 N ATOM 257 CA GLU A 33 -7.473 4.636 -7.446 1.00 0.00 C ATOM 258 C GLU A 33 -8.060 5.645 -6.472 1.00 0.00 C ATOM 259 O GLU A 33 -9.276 5.828 -6.409 1.00 0.00 O ATOM 260 CB GLU A 33 -7.039 5.360 -8.708 1.00 0.00 C ATOM 261 CG GLU A 33 -5.848 4.732 -9.372 1.00 0.00 C ATOM 262 CD GLU A 33 -4.726 5.717 -9.639 1.00 0.00 C ATOM 263 OE1 GLU A 33 -5.026 6.868 -10.022 1.00 0.00 O ATOM 264 OE2 GLU A 33 -3.549 5.338 -9.469 1.00 0.00 O ATOM 0 H GLU A 33 -9.161 3.914 -8.438 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.617 4.153 -6.974 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.871 5.379 -9.412 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.805 6.396 -8.462 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.473 3.925 -8.743 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.160 4.282 -10.315 1.00 0.00 H new ATOM 271 N LEU A 34 -7.191 6.313 -5.727 1.00 0.00 N ATOM 272 CA LEU A 34 -7.628 7.316 -4.781 1.00 0.00 C ATOM 273 C LEU A 34 -6.543 8.353 -4.555 1.00 0.00 C ATOM 274 O LEU A 34 -5.387 8.144 -4.914 1.00 0.00 O ATOM 275 CB LEU A 34 -8.029 6.678 -3.457 1.00 0.00 C ATOM 276 CG LEU A 34 -7.316 5.380 -3.078 1.00 0.00 C ATOM 277 CD1 LEU A 34 -5.956 5.666 -2.479 1.00 0.00 C ATOM 278 CD2 LEU A 34 -8.166 4.625 -2.084 1.00 0.00 C ATOM 0 H LEU A 34 -6.181 6.175 -5.763 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.502 7.813 -5.203 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.858 7.405 -2.663 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.101 6.482 -3.484 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.170 4.780 -3.976 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.469 4.727 -2.218 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.344 6.202 -3.204 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.074 6.275 -1.583 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.665 3.697 -1.808 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.314 5.236 -1.194 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.133 4.396 -2.532 1.00 0.00 H new ATOM 290 N SER A 35 -6.926 9.470 -3.958 1.00 0.00 N ATOM 291 CA SER A 35 -6.000 10.533 -3.678 1.00 0.00 C ATOM 292 C SER A 35 -5.385 10.347 -2.309 1.00 0.00 C ATOM 293 O SER A 35 -6.079 10.221 -1.299 1.00 0.00 O ATOM 294 CB SER A 35 -6.684 11.888 -3.761 1.00 0.00 C ATOM 295 OG SER A 35 -8.029 11.814 -3.323 1.00 0.00 O ATOM 0 H SER A 35 -7.883 9.656 -3.659 1.00 0.00 H new ATOM 0 HA SER A 35 -5.212 10.500 -4.430 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.140 12.610 -3.152 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.653 12.251 -4.788 1.00 0.00 H new ATOM 0 HG SER A 35 -8.443 12.700 -3.386 1.00 0.00 H new ATOM 301 N ILE A 36 -4.073 10.320 -2.300 1.00 0.00 N ATOM 302 CA ILE A 36 -3.304 10.139 -1.087 1.00 0.00 C ATOM 303 C ILE A 36 -2.321 11.285 -0.906 1.00 0.00 C ATOM 304 O ILE A 36 -2.052 12.044 -1.837 1.00 0.00 O ATOM 305 CB ILE A 36 -2.531 8.798 -1.097 1.00 0.00 C ATOM 306 CG1 ILE A 36 -2.028 8.471 -2.517 1.00 0.00 C ATOM 307 CG2 ILE A 36 -3.398 7.673 -0.539 1.00 0.00 C ATOM 308 CD1 ILE A 36 -3.091 7.945 -3.463 1.00 0.00 C ATOM 0 H ILE A 36 -3.503 10.424 -3.140 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.009 10.125 -0.255 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.659 8.896 -0.451 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.591 9.371 -2.949 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -1.230 7.733 -2.443 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.836 6.739 -0.555 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -3.683 7.908 0.486 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.295 7.568 -1.150 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.644 7.743 -4.437 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.513 7.025 -3.060 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.880 8.689 -3.573 1.00 0.00 H new ATOM 320 N GLN A 37 -1.801 11.409 0.300 1.00 0.00 N ATOM 321 CA GLN A 37 -0.862 12.454 0.634 1.00 0.00 C ATOM 322 C GLN A 37 0.361 11.898 1.349 1.00 0.00 C ATOM 323 O GLN A 37 0.274 10.935 2.104 1.00 0.00 O ATOM 324 CB GLN A 37 -1.548 13.495 1.503 1.00 0.00 C ATOM 325 CG GLN A 37 -2.147 14.645 0.712 1.00 0.00 C ATOM 326 CD GLN A 37 -3.595 14.917 1.070 1.00 0.00 C ATOM 327 OE1 GLN A 37 -4.512 14.416 0.419 1.00 0.00 O ATOM 328 NE2 GLN A 37 -3.808 15.714 2.110 1.00 0.00 N ATOM 0 H GLN A 37 -2.021 10.784 1.076 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.521 12.916 -0.293 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.336 13.012 2.081 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.827 13.892 2.218 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.559 15.546 0.889 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.077 14.422 -0.353 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -3.018 16.108 2.621 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -4.762 15.933 2.398 1.00 0.00 H new ATOM 337 N VAL A 38 1.495 12.530 1.104 1.00 0.00 N ATOM 338 CA VAL A 38 2.755 12.123 1.712 1.00 0.00 C ATOM 339 C VAL A 38 2.692 12.194 3.240 1.00 0.00 C ATOM 340 O VAL A 38 2.475 13.264 3.807 1.00 0.00 O ATOM 341 CB VAL A 38 3.905 13.030 1.222 1.00 0.00 C ATOM 342 CG1 VAL A 38 3.612 14.485 1.547 1.00 0.00 C ATOM 343 CG2 VAL A 38 5.240 12.603 1.821 1.00 0.00 C ATOM 0 H VAL A 38 1.572 13.335 0.482 1.00 0.00 H new ATOM 0 HA VAL A 38 2.937 11.091 1.414 1.00 0.00 H new ATOM 0 HB VAL A 38 3.977 12.924 0.140 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.433 15.109 1.194 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.688 14.789 1.055 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.504 14.602 2.625 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.029 13.261 1.457 1.00 0.00 H new ATOM 0 HG22 VAL A 38 5.188 12.666 2.908 1.00 0.00 H new ATOM 0 HG23 VAL A 38 5.459 11.576 1.527 1.00 0.00 H new ATOM 353 N GLY A 39 2.920 11.061 3.903 1.00 0.00 N ATOM 354 CA GLY A 39 2.922 11.048 5.358 1.00 0.00 C ATOM 355 C GLY A 39 1.843 10.192 5.984 1.00 0.00 C ATOM 356 O GLY A 39 1.976 9.770 7.133 1.00 0.00 O ATOM 0 H GLY A 39 3.102 10.159 3.463 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.893 10.694 5.703 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.809 12.071 5.717 1.00 0.00 H new ATOM 360 N GLN A 40 0.769 9.947 5.255 1.00 0.00 N ATOM 361 CA GLN A 40 -0.324 9.159 5.775 1.00 0.00 C ATOM 362 C GLN A 40 -0.025 7.668 5.729 1.00 0.00 C ATOM 363 O GLN A 40 0.930 7.229 5.089 1.00 0.00 O ATOM 364 CB GLN A 40 -1.595 9.477 5.013 1.00 0.00 C ATOM 365 CG GLN A 40 -1.625 8.908 3.623 1.00 0.00 C ATOM 366 CD GLN A 40 -2.850 9.323 2.839 1.00 0.00 C ATOM 367 OE1 GLN A 40 -3.105 10.512 2.648 1.00 0.00 O ATOM 368 NE2 GLN A 40 -3.615 8.345 2.380 1.00 0.00 N ATOM 0 H GLN A 40 0.634 10.284 4.302 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.459 9.423 6.824 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.449 9.093 5.572 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.712 10.559 4.956 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.732 9.228 3.086 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.589 7.820 3.681 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.365 7.373 2.563 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.455 8.563 1.844 1.00 0.00 H new ATOM 377 N THR A 41 -0.868 6.897 6.399 1.00 0.00 N ATOM 378 CA THR A 41 -0.719 5.450 6.425 1.00 0.00 C ATOM 379 C THR A 41 -1.952 4.755 5.883 1.00 0.00 C ATOM 380 O THR A 41 -3.070 4.962 6.356 1.00 0.00 O ATOM 381 CB THR A 41 -0.434 4.907 7.839 1.00 0.00 C ATOM 382 OG1 THR A 41 0.870 5.263 8.259 1.00 0.00 O ATOM 383 CG2 THR A 41 -0.557 3.380 7.940 1.00 0.00 C ATOM 0 H THR A 41 -1.663 7.249 6.932 1.00 0.00 H new ATOM 0 HA THR A 41 0.139 5.234 5.789 1.00 0.00 H new ATOM 0 HB THR A 41 -1.192 5.358 8.480 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.955 6.239 8.271 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.344 3.065 8.961 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.569 3.078 7.671 1.00 0.00 H new ATOM 0 HG23 THR A 41 0.154 2.912 7.260 1.00 0.00 H new ATOM 391 N VAL A 42 -1.712 3.874 4.944 1.00 0.00 N ATOM 392 CA VAL A 42 -2.749 3.063 4.381 1.00 0.00 C ATOM 393 C VAL A 42 -2.135 1.711 4.024 1.00 0.00 C ATOM 394 O VAL A 42 -0.984 1.626 3.598 1.00 0.00 O ATOM 395 CB VAL A 42 -3.468 3.773 3.191 1.00 0.00 C ATOM 396 CG1 VAL A 42 -3.588 2.876 1.998 1.00 0.00 C ATOM 397 CG2 VAL A 42 -4.856 4.246 3.606 1.00 0.00 C ATOM 0 H VAL A 42 -0.787 3.703 4.551 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.548 2.900 5.104 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.855 4.632 2.916 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.094 3.408 1.192 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.594 2.576 1.667 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.164 1.990 2.265 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -5.340 4.738 2.762 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -5.454 3.390 3.918 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.768 4.949 4.434 1.00 0.00 H new ATOM 407 N GLU A 43 -2.896 0.665 4.264 1.00 0.00 N ATOM 408 CA GLU A 43 -2.428 -0.690 4.039 1.00 0.00 C ATOM 409 C GLU A 43 -2.456 -1.097 2.569 1.00 0.00 C ATOM 410 O GLU A 43 -3.492 -1.048 1.919 1.00 0.00 O ATOM 411 CB GLU A 43 -3.278 -1.668 4.849 1.00 0.00 C ATOM 412 CG GLU A 43 -4.737 -1.705 4.417 1.00 0.00 C ATOM 413 CD GLU A 43 -5.576 -2.630 5.277 1.00 0.00 C ATOM 414 OE1 GLU A 43 -4.994 -3.503 5.953 1.00 0.00 O ATOM 415 OE2 GLU A 43 -6.817 -2.481 5.273 1.00 0.00 O ATOM 0 H GLU A 43 -3.851 0.726 4.618 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.387 -0.721 4.362 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.854 -2.668 4.757 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.226 -1.396 5.903 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.151 -0.698 4.462 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.796 -2.028 3.378 1.00 0.00 H new ATOM 422 N LEU A 44 -1.302 -1.525 2.064 1.00 0.00 N ATOM 423 CA LEU A 44 -1.189 -1.967 0.694 1.00 0.00 C ATOM 424 C LEU A 44 -1.922 -3.270 0.475 1.00 0.00 C ATOM 425 O LEU A 44 -2.021 -4.116 1.377 1.00 0.00 O ATOM 426 CB LEU A 44 0.258 -2.119 0.253 1.00 0.00 C ATOM 427 CG LEU A 44 1.168 -2.949 1.166 1.00 0.00 C ATOM 428 CD1 LEU A 44 0.959 -4.440 0.916 1.00 0.00 C ATOM 429 CD2 LEU A 44 2.623 -2.563 0.945 1.00 0.00 C ATOM 0 H LEU A 44 -0.432 -1.572 2.594 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.649 -1.189 0.085 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.267 -2.571 -0.739 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.691 -1.124 0.154 1.00 0.00 H new ATOM 0 HG LEU A 44 0.909 -2.740 2.204 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.613 -5.014 1.572 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.080 -4.701 1.120 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.194 -4.671 -0.123 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.261 -3.158 1.598 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.895 -2.748 -0.094 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.757 -1.505 1.172 1.00 0.00 H new ATOM 441 N LEU A 45 -2.435 -3.401 -0.738 1.00 0.00 N ATOM 442 CA LEU A 45 -3.192 -4.575 -1.145 1.00 0.00 C ATOM 443 C LEU A 45 -2.278 -5.761 -1.426 1.00 0.00 C ATOM 444 O LEU A 45 -2.436 -6.820 -0.826 1.00 0.00 O ATOM 445 CB LEU A 45 -4.037 -4.266 -2.386 1.00 0.00 C ATOM 446 CG LEU A 45 -4.740 -2.903 -2.387 1.00 0.00 C ATOM 447 CD1 LEU A 45 -5.169 -2.519 -3.797 1.00 0.00 C ATOM 448 CD2 LEU A 45 -5.945 -2.932 -1.473 1.00 0.00 C ATOM 0 H LEU A 45 -2.338 -2.696 -1.469 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.851 -4.841 -0.318 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.394 -4.324 -3.265 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.793 -5.044 -2.492 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.035 -2.157 -2.022 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.666 -1.549 -3.775 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.292 -2.463 -4.442 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.857 -3.270 -4.185 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.434 -1.958 -1.484 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.645 -3.693 -1.818 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.626 -3.166 -0.457 1.00 0.00 H new ATOM 460 N GLU A 46 -1.332 -5.599 -2.352 1.00 0.00 N ATOM 461 CA GLU A 46 -0.433 -6.673 -2.697 1.00 0.00 C ATOM 462 C GLU A 46 1.035 -6.233 -2.584 1.00 0.00 C ATOM 463 O GLU A 46 1.362 -5.333 -1.811 1.00 0.00 O ATOM 464 CB GLU A 46 -0.781 -7.180 -4.100 1.00 0.00 C ATOM 465 CG GLU A 46 -0.285 -6.301 -5.237 1.00 0.00 C ATOM 466 CD GLU A 46 -0.959 -6.631 -6.555 1.00 0.00 C ATOM 467 OE1 GLU A 46 -2.040 -6.070 -6.827 1.00 0.00 O ATOM 468 OE2 GLU A 46 -0.405 -7.455 -7.315 1.00 0.00 O ATOM 0 H GLU A 46 -1.178 -4.733 -2.869 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.556 -7.493 -1.990 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.364 -8.179 -4.224 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.864 -7.275 -4.179 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -0.467 -5.255 -4.990 1.00 0.00 H new ATOM 0 HG3 GLU A 46 0.793 -6.421 -5.343 1.00 0.00 H new ATOM 577 N GLY A 53 8.552 -1.921 -8.620 1.00 0.00 N ATOM 578 CA GLY A 53 8.529 -0.477 -8.560 1.00 0.00 C ATOM 579 C GLY A 53 7.177 0.095 -8.203 1.00 0.00 C ATOM 580 O GLY A 53 7.031 1.307 -8.087 1.00 0.00 O ATOM 0 HA2 GLY A 53 9.261 -0.141 -7.826 1.00 0.00 H new ATOM 0 HA3 GLY A 53 8.839 -0.077 -9.525 1.00 0.00 H new ATOM 584 N TRP A 54 6.180 -0.767 -8.067 1.00 0.00 N ATOM 585 CA TRP A 54 4.828 -0.351 -7.758 1.00 0.00 C ATOM 586 C TRP A 54 4.338 -0.812 -6.375 1.00 0.00 C ATOM 587 O TRP A 54 4.888 -1.737 -5.778 1.00 0.00 O ATOM 588 CB TRP A 54 3.895 -0.866 -8.850 1.00 0.00 C ATOM 589 CG TRP A 54 3.302 -2.223 -8.588 1.00 0.00 C ATOM 590 CD1 TRP A 54 3.908 -3.293 -8.001 1.00 0.00 C ATOM 591 CD2 TRP A 54 1.972 -2.621 -8.880 1.00 0.00 C ATOM 592 NE1 TRP A 54 3.027 -4.351 -7.934 1.00 0.00 N ATOM 593 CE2 TRP A 54 1.828 -3.957 -8.471 1.00 0.00 C ATOM 594 CE3 TRP A 54 0.894 -1.967 -9.457 1.00 0.00 C ATOM 595 CZ2 TRP A 54 0.634 -4.654 -8.628 1.00 0.00 C ATOM 596 CZ3 TRP A 54 -0.296 -2.653 -9.613 1.00 0.00 C ATOM 597 CH2 TRP A 54 -0.418 -3.988 -9.201 1.00 0.00 C ATOM 0 H TRP A 54 6.290 -1.776 -8.169 1.00 0.00 H new ATOM 0 HA TRP A 54 4.824 0.738 -7.723 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.084 -0.150 -8.982 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.445 -0.901 -9.791 1.00 0.00 H new ATOM 0 HD1 TRP A 54 4.926 -3.310 -7.642 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.232 -5.273 -7.549 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.982 -0.940 -9.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.540 -5.682 -8.310 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -1.144 -2.154 -10.058 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.359 -4.501 -9.338 1.00 0.00 H new ATOM 608 N CYS A 55 3.260 -0.172 -5.907 1.00 0.00 N ATOM 609 CA CYS A 55 2.639 -0.524 -4.631 1.00 0.00 C ATOM 610 C CYS A 55 1.200 -0.029 -4.575 1.00 0.00 C ATOM 611 O CYS A 55 0.814 0.903 -5.274 1.00 0.00 O ATOM 612 CB CYS A 55 3.421 0.014 -3.439 1.00 0.00 C ATOM 613 SG CYS A 55 3.833 -1.238 -2.201 1.00 0.00 S ATOM 0 H CYS A 55 2.800 0.595 -6.398 1.00 0.00 H new ATOM 0 HA CYS A 55 2.647 -1.612 -4.567 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.343 0.471 -3.799 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.839 0.803 -2.963 1.00 0.00 H new ATOM 0 HG CYS A 55 4.498 -0.686 -1.230 1.00 0.00 H new ATOM 619 N LEU A 56 0.412 -0.687 -3.756 1.00 0.00 N ATOM 620 CA LEU A 56 -0.995 -0.359 -3.607 1.00 0.00 C ATOM 621 C LEU A 56 -1.297 0.235 -2.238 1.00 0.00 C ATOM 622 O LEU A 56 -0.523 0.065 -1.299 1.00 0.00 O ATOM 623 CB LEU A 56 -1.807 -1.623 -3.818 1.00 0.00 C ATOM 624 CG LEU A 56 -2.046 -2.025 -5.279 1.00 0.00 C ATOM 625 CD1 LEU A 56 -0.825 -1.742 -6.154 1.00 0.00 C ATOM 626 CD2 LEU A 56 -2.405 -3.494 -5.358 1.00 0.00 C ATOM 0 H LEU A 56 0.724 -1.464 -3.173 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.260 0.395 -4.348 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.302 -2.446 -3.312 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.775 -1.496 -3.332 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.872 -1.423 -5.657 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -1.036 -2.041 -7.181 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.596 -0.677 -6.126 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.029 -2.306 -5.780 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.573 -3.772 -6.398 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.589 -4.090 -4.950 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.312 -3.678 -4.782 1.00 0.00 H new ATOM 638 N VAL A 57 -2.420 0.949 -2.130 1.00 0.00 N ATOM 639 CA VAL A 57 -2.798 1.565 -0.862 1.00 0.00 C ATOM 640 C VAL A 57 -4.300 1.405 -0.569 1.00 0.00 C ATOM 641 O VAL A 57 -5.132 1.868 -1.326 1.00 0.00 O ATOM 642 CB VAL A 57 -2.435 3.077 -0.855 1.00 0.00 C ATOM 643 CG1 VAL A 57 -1.034 3.287 -0.292 1.00 0.00 C ATOM 644 CG2 VAL A 57 -2.557 3.700 -2.237 1.00 0.00 C ATOM 0 H VAL A 57 -3.074 1.112 -2.896 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.238 1.049 -0.082 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.154 3.582 -0.209 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.797 4.351 -0.295 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.992 2.908 0.729 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.311 2.752 -0.908 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.294 4.756 -2.184 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -1.882 3.192 -2.926 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.582 3.599 -2.593 1.00 0.00 H new ATOM 816 N GLY A 68 -6.211 1.951 -3.520 1.00 0.00 N ATOM 817 CA GLY A 68 -5.463 2.764 -4.466 1.00 0.00 C ATOM 818 C GLY A 68 -4.317 2.045 -5.146 1.00 0.00 C ATOM 819 O GLY A 68 -3.973 0.916 -4.794 1.00 0.00 O ATOM 0 HA2 GLY A 68 -6.148 3.132 -5.230 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.069 3.636 -3.944 1.00 0.00 H new ATOM 823 N LEU A 69 -3.722 2.727 -6.123 1.00 0.00 N ATOM 824 CA LEU A 69 -2.597 2.191 -6.876 1.00 0.00 C ATOM 825 C LEU A 69 -1.618 3.290 -7.266 1.00 0.00 C ATOM 826 O LEU A 69 -2.004 4.323 -7.812 1.00 0.00 O ATOM 827 CB LEU A 69 -3.084 1.469 -8.129 1.00 0.00 C ATOM 828 CG LEU A 69 -3.325 -0.023 -7.943 1.00 0.00 C ATOM 829 CD1 LEU A 69 -4.707 -0.284 -7.352 1.00 0.00 C ATOM 830 CD2 LEU A 69 -3.149 -0.759 -9.264 1.00 0.00 C ATOM 0 H LEU A 69 -4.007 3.663 -6.412 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.080 1.481 -6.231 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -4.010 1.935 -8.465 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -2.350 1.610 -8.923 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.586 -0.404 -7.238 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.854 -1.357 -7.229 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.786 0.206 -6.382 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -5.470 0.112 -8.022 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.325 -1.824 -9.113 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -3.861 -0.373 -9.993 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -2.135 -0.607 -9.633 1.00 0.00 H new ATOM 842 N VAL A 70 -0.346 3.048 -6.987 1.00 0.00 N ATOM 843 CA VAL A 70 0.713 3.996 -7.311 1.00 0.00 C ATOM 844 C VAL A 70 2.043 3.264 -7.313 1.00 0.00 C ATOM 845 O VAL A 70 2.091 2.078 -6.990 1.00 0.00 O ATOM 846 CB VAL A 70 0.779 5.199 -6.322 1.00 0.00 C ATOM 847 CG1 VAL A 70 0.282 6.467 -6.997 1.00 0.00 C ATOM 848 CG2 VAL A 70 -0.008 4.941 -5.038 1.00 0.00 C ATOM 0 H VAL A 70 -0.019 2.195 -6.533 1.00 0.00 H new ATOM 0 HA VAL A 70 0.492 4.411 -8.295 1.00 0.00 H new ATOM 0 HB VAL A 70 1.824 5.325 -6.040 1.00 0.00 H new ATOM 0 HG11 VAL A 70 0.334 7.298 -6.294 1.00 0.00 H new ATOM 0 HG12 VAL A 70 0.905 6.686 -7.864 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -0.750 6.328 -7.318 1.00 0.00 H new ATOM 0 HG21 VAL A 70 0.070 5.809 -4.383 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -1.055 4.764 -5.283 1.00 0.00 H new ATOM 0 HG23 VAL A 70 0.399 4.066 -4.531 1.00 0.00 H new ATOM 858 N PRO A 71 3.152 3.929 -7.664 1.00 0.00 N ATOM 859 CA PRO A 71 4.434 3.283 -7.670 1.00 0.00 C ATOM 860 C PRO A 71 5.125 3.379 -6.318 1.00 0.00 C ATOM 861 O PRO A 71 4.854 4.279 -5.528 1.00 0.00 O ATOM 862 CB PRO A 71 5.207 4.025 -8.742 1.00 0.00 C ATOM 863 CG PRO A 71 4.598 5.398 -8.789 1.00 0.00 C ATOM 864 CD PRO A 71 3.263 5.333 -8.070 1.00 0.00 C ATOM 0 HA PRO A 71 4.358 2.214 -7.868 1.00 0.00 H new ATOM 0 HB2 PRO A 71 6.269 4.073 -8.500 1.00 0.00 H new ATOM 0 HB3 PRO A 71 5.123 3.524 -9.706 1.00 0.00 H new ATOM 0 HG2 PRO A 71 5.255 6.125 -8.311 1.00 0.00 H new ATOM 0 HG3 PRO A 71 4.462 5.721 -9.821 1.00 0.00 H new ATOM 0 HD2 PRO A 71 3.239 6.001 -7.209 1.00 0.00 H new ATOM 0 HD3 PRO A 71 2.442 5.626 -8.724 1.00 0.00 H new ATOM 872 N SER A 72 6.016 2.437 -6.067 1.00 0.00 N ATOM 873 CA SER A 72 6.771 2.364 -4.822 1.00 0.00 C ATOM 874 C SER A 72 7.362 3.722 -4.437 1.00 0.00 C ATOM 875 O SER A 72 7.574 4.004 -3.260 1.00 0.00 O ATOM 876 CB SER A 72 7.889 1.326 -4.957 1.00 0.00 C ATOM 877 OG SER A 72 8.890 1.511 -3.970 1.00 0.00 O ATOM 0 H SER A 72 6.241 1.692 -6.726 1.00 0.00 H new ATOM 0 HA SER A 72 6.084 2.066 -4.030 1.00 0.00 H new ATOM 0 HB2 SER A 72 7.469 0.324 -4.868 1.00 0.00 H new ATOM 0 HB3 SER A 72 8.336 1.398 -5.948 1.00 0.00 H new ATOM 0 HG SER A 72 9.589 0.833 -4.081 1.00 0.00 H new ATOM 883 N SER A 73 7.618 4.564 -5.431 1.00 0.00 N ATOM 884 CA SER A 73 8.170 5.888 -5.173 1.00 0.00 C ATOM 885 C SER A 73 7.239 6.685 -4.262 1.00 0.00 C ATOM 886 O SER A 73 7.685 7.529 -3.484 1.00 0.00 O ATOM 887 CB SER A 73 8.387 6.640 -6.487 1.00 0.00 C ATOM 888 OG SER A 73 9.676 6.382 -7.017 1.00 0.00 O ATOM 0 H SER A 73 7.454 4.356 -6.416 1.00 0.00 H new ATOM 0 HA SER A 73 9.132 5.769 -4.674 1.00 0.00 H new ATOM 0 HB2 SER A 73 7.627 6.342 -7.210 1.00 0.00 H new ATOM 0 HB3 SER A 73 8.267 7.711 -6.321 1.00 0.00 H new ATOM 0 HG SER A 73 9.788 6.873 -7.858 1.00 0.00 H new ATOM 894 N THR A 74 5.941 6.413 -4.373 1.00 0.00 N ATOM 895 CA THR A 74 4.933 7.095 -3.580 1.00 0.00 C ATOM 896 C THR A 74 4.364 6.178 -2.501 1.00 0.00 C ATOM 897 O THR A 74 3.396 6.534 -1.842 1.00 0.00 O ATOM 898 CB THR A 74 3.805 7.574 -4.496 1.00 0.00 C ATOM 899 OG1 THR A 74 2.730 6.650 -4.537 1.00 0.00 O ATOM 900 CG2 THR A 74 4.261 7.802 -5.914 1.00 0.00 C ATOM 0 H THR A 74 5.564 5.715 -5.014 1.00 0.00 H new ATOM 0 HA THR A 74 5.401 7.947 -3.088 1.00 0.00 H new ATOM 0 HB THR A 74 3.477 8.520 -4.064 1.00 0.00 H new ATOM 0 HG1 THR A 74 1.891 7.131 -4.695 1.00 0.00 H new ATOM 0 HG21 THR A 74 3.419 8.141 -6.517 1.00 0.00 H new ATOM 0 HG22 THR A 74 5.044 8.560 -5.927 1.00 0.00 H new ATOM 0 HG23 THR A 74 4.650 6.871 -6.325 1.00 0.00 H new ATOM 908 N LEU A 75 4.950 4.995 -2.339 1.00 0.00 N ATOM 909 CA LEU A 75 4.491 4.040 -1.358 1.00 0.00 C ATOM 910 C LEU A 75 5.668 3.404 -0.638 1.00 0.00 C ATOM 911 O LEU A 75 6.633 2.967 -1.258 1.00 0.00 O ATOM 912 CB LEU A 75 3.669 2.956 -2.035 1.00 0.00 C ATOM 913 CG LEU A 75 2.425 3.453 -2.782 1.00 0.00 C ATOM 914 CD1 LEU A 75 2.586 3.278 -4.289 1.00 0.00 C ATOM 915 CD2 LEU A 75 1.173 2.734 -2.291 1.00 0.00 C ATOM 0 H LEU A 75 5.752 4.681 -2.885 1.00 0.00 H new ATOM 0 HA LEU A 75 3.874 4.566 -0.630 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.308 2.424 -2.740 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.356 2.234 -1.280 1.00 0.00 H new ATOM 0 HG LEU A 75 2.313 4.517 -2.573 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.690 3.638 -4.795 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.450 3.848 -4.631 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.733 2.223 -4.519 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.304 3.104 -2.836 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.279 1.662 -2.460 1.00 0.00 H new ATOM 0 HD23 LEU A 75 1.040 2.921 -1.225 1.00 0.00 H new