USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 224 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 ASP N :NH3+ 177:sc= 2.38 (180deg=2.36) USER MOD Single : A 2 HIS : no HD1:sc= -0.416 X(o=-0.42,f=-0.5) USER MOD Single : A 7 ASN : amide:sc= -0.137 K(o=-0.14,f=-2.1!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= -1.52! USER MOD Single : A 15 THR OG1 : rot -41:sc= 0.123! USER MOD Single : A 17 SER OG : rot 104:sc= 0.736 USER MOD Single : A 18 SER OG : rot -67:sc= 0.985 USER MOD Single : A 24 ASN : amide:sc= -0.571 X(o=-0.57,f=-0.52) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0205 USER MOD Single : A 32 SER OG : rot 180:sc= -1.14 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.670 5.190 0.431 1.00 0.00 N ATOM 2 CA ASP A 1 -11.503 5.775 -0.292 1.00 0.00 C ATOM 3 C ASP A 1 -10.356 6.037 0.688 1.00 0.00 C ATOM 4 O ASP A 1 -9.882 7.148 0.821 1.00 0.00 O ATOM 5 CB ASP A 1 -12.017 7.091 -0.879 1.00 0.00 C ATOM 6 CG ASP A 1 -12.426 8.033 0.256 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.679 7.541 1.344 1.00 0.00 O ATOM 8 OD2 ASP A 1 -12.478 9.228 0.019 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.461 5.063 -0.232 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.403 4.268 0.833 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.960 5.830 1.197 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.118 5.109 -1.064 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.243 7.556 -1.490 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.868 6.902 -1.533 1.00 0.00 H new ATOM 15 N HIS A 2 -9.908 5.022 1.375 1.00 0.00 N ATOM 16 CA HIS A 2 -8.792 5.215 2.347 1.00 0.00 C ATOM 17 C HIS A 2 -7.530 5.691 1.621 1.00 0.00 C ATOM 18 O HIS A 2 -7.595 6.245 0.541 1.00 0.00 O ATOM 19 CB HIS A 2 -8.567 3.834 2.965 1.00 0.00 C ATOM 20 CG HIS A 2 -8.993 3.857 4.407 1.00 0.00 C ATOM 21 ND1 HIS A 2 -8.835 4.979 5.204 1.00 0.00 N ATOM 22 CD2 HIS A 2 -9.571 2.904 5.209 1.00 0.00 C ATOM 23 CE1 HIS A 2 -9.310 4.678 6.427 1.00 0.00 C ATOM 24 NE2 HIS A 2 -9.771 3.425 6.485 1.00 0.00 N ATOM 0 H HIS A 2 -10.265 4.069 1.306 1.00 0.00 H new ATOM 0 HA HIS A 2 -9.025 5.968 3.100 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -9.136 3.082 2.418 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -7.516 3.556 2.889 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -9.831 1.903 4.898 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -9.318 5.365 7.260 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -10.181 2.952 7.290 1.00 0.00 H new ATOM 32 N VAL A 3 -6.380 5.478 2.204 1.00 0.00 N ATOM 33 CA VAL A 3 -5.113 5.916 1.547 1.00 0.00 C ATOM 34 C VAL A 3 -4.073 4.792 1.617 1.00 0.00 C ATOM 35 O VAL A 3 -4.323 3.744 2.176 1.00 0.00 O ATOM 36 CB VAL A 3 -4.646 7.128 2.353 1.00 0.00 C ATOM 37 CG1 VAL A 3 -3.508 7.830 1.610 1.00 0.00 C ATOM 38 CG2 VAL A 3 -5.811 8.103 2.535 1.00 0.00 C ATOM 0 H VAL A 3 -6.263 5.019 3.107 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.254 6.159 0.494 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.293 6.797 3.330 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.176 8.694 2.186 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.676 7.138 1.482 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.860 8.159 0.632 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.476 8.967 3.110 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.166 8.433 1.558 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.622 7.605 3.067 1.00 0.00 H new ATOM 48 N CYS A 4 -2.909 5.001 1.056 1.00 0.00 N ATOM 49 CA CYS A 4 -1.860 3.936 1.099 1.00 0.00 C ATOM 50 C CYS A 4 -0.471 4.549 0.879 1.00 0.00 C ATOM 51 O CYS A 4 0.089 4.479 -0.196 1.00 0.00 O ATOM 52 CB CYS A 4 -2.219 2.980 -0.048 1.00 0.00 C ATOM 53 SG CYS A 4 -2.330 1.263 0.534 1.00 0.00 S ATOM 0 H CYS A 4 -2.640 5.858 0.572 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.829 3.424 2.061 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.170 3.279 -0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.467 3.052 -0.833 1.00 0.00 H new ATOM 58 N ASP A 5 0.089 5.140 1.901 1.00 0.00 N ATOM 59 CA ASP A 5 1.448 5.749 1.773 1.00 0.00 C ATOM 60 C ASP A 5 1.440 6.924 0.789 1.00 0.00 C ATOM 61 O ASP A 5 2.457 7.276 0.225 1.00 0.00 O ATOM 62 CB ASP A 5 2.342 4.621 1.256 1.00 0.00 C ATOM 63 CG ASP A 5 3.302 4.182 2.363 1.00 0.00 C ATOM 64 OD1 ASP A 5 3.161 4.669 3.473 1.00 0.00 O ATOM 65 OD2 ASP A 5 4.162 3.363 2.083 1.00 0.00 O ATOM 0 H ASP A 5 -0.337 5.228 2.823 1.00 0.00 H new ATOM 0 HA ASP A 5 1.799 6.151 2.724 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.731 3.777 0.934 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.904 4.958 0.385 1.00 0.00 H new ATOM 70 N ASP A 6 0.309 7.544 0.586 1.00 0.00 N ATOM 71 CA ASP A 6 0.250 8.709 -0.353 1.00 0.00 C ATOM 72 C ASP A 6 0.468 8.265 -1.808 1.00 0.00 C ATOM 73 O ASP A 6 0.453 9.073 -2.714 1.00 0.00 O ATOM 74 CB ASP A 6 1.385 9.632 0.093 1.00 0.00 C ATOM 75 CG ASP A 6 1.094 11.064 -0.358 1.00 0.00 C ATOM 76 OD1 ASP A 6 0.658 11.234 -1.485 1.00 0.00 O ATOM 77 OD2 ASP A 6 1.313 11.969 0.433 1.00 0.00 O ATOM 0 H ASP A 6 -0.577 7.297 1.027 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.724 9.198 -0.323 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.490 9.597 1.177 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.330 9.292 -0.330 1.00 0.00 H new ATOM 82 N ASN A 7 0.669 6.998 -2.045 1.00 0.00 N ATOM 83 CA ASN A 7 0.886 6.533 -3.445 1.00 0.00 C ATOM 84 C ASN A 7 -0.381 5.865 -3.982 1.00 0.00 C ATOM 85 O ASN A 7 -0.605 5.801 -5.174 1.00 0.00 O ATOM 86 CB ASN A 7 2.031 5.524 -3.361 1.00 0.00 C ATOM 87 CG ASN A 7 2.349 5.001 -4.763 1.00 0.00 C ATOM 88 OD1 ASN A 7 2.027 5.636 -5.747 1.00 0.00 O ATOM 89 ND2 ASN A 7 2.972 3.862 -4.897 1.00 0.00 N ATOM 0 H ASN A 7 0.692 6.267 -1.334 1.00 0.00 H new ATOM 0 HA ASN A 7 1.122 7.356 -4.119 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.914 5.994 -2.927 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.755 4.697 -2.706 1.00 0.00 H new ATOM 0 HD21 ASN A 7 3.188 3.505 -5.828 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.243 3.328 -4.071 1.00 0.00 H new ATOM 96 N PHE A 8 -1.212 5.370 -3.109 1.00 0.00 N ATOM 97 CA PHE A 8 -2.466 4.709 -3.569 1.00 0.00 C ATOM 98 C PHE A 8 -3.552 4.840 -2.497 1.00 0.00 C ATOM 99 O PHE A 8 -3.282 5.200 -1.368 1.00 0.00 O ATOM 100 CB PHE A 8 -2.091 3.243 -3.782 1.00 0.00 C ATOM 101 CG PHE A 8 -3.249 2.521 -4.427 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.473 2.646 -5.803 1.00 0.00 C ATOM 103 CD2 PHE A 8 -4.104 1.729 -3.649 1.00 0.00 C ATOM 104 CE1 PHE A 8 -4.548 1.980 -6.402 1.00 0.00 C ATOM 105 CE2 PHE A 8 -5.180 1.062 -4.249 1.00 0.00 C ATOM 106 CZ PHE A 8 -5.401 1.188 -5.625 1.00 0.00 C ATOM 0 H PHE A 8 -1.078 5.394 -2.098 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.862 5.160 -4.479 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.205 3.170 -4.413 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.842 2.777 -2.829 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.815 3.257 -6.403 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.933 1.633 -2.587 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.719 2.077 -7.464 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -5.839 0.451 -3.650 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.230 0.674 -6.088 1.00 0.00 H new ATOM 116 N SER A 9 -4.777 4.551 -2.841 1.00 0.00 N ATOM 117 CA SER A 9 -5.875 4.661 -1.839 1.00 0.00 C ATOM 118 C SER A 9 -6.697 3.373 -1.811 1.00 0.00 C ATOM 119 O SER A 9 -6.886 2.720 -2.820 1.00 0.00 O ATOM 120 CB SER A 9 -6.736 5.830 -2.312 1.00 0.00 C ATOM 121 OG SER A 9 -6.012 6.595 -3.265 1.00 0.00 O ATOM 0 H SER A 9 -5.065 4.244 -3.770 1.00 0.00 H new ATOM 0 HA SER A 9 -5.493 4.819 -0.830 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.661 5.459 -2.754 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.016 6.456 -1.465 1.00 0.00 H new ATOM 0 HG SER A 9 -6.564 7.345 -3.571 1.00 0.00 H new ATOM 127 N CYS A 10 -7.197 3.007 -0.665 1.00 0.00 N ATOM 128 CA CYS A 10 -8.018 1.768 -0.568 1.00 0.00 C ATOM 129 C CYS A 10 -9.502 2.139 -0.532 1.00 0.00 C ATOM 130 O CYS A 10 -9.847 3.275 -0.289 1.00 0.00 O ATOM 131 CB CYS A 10 -7.594 1.109 0.749 1.00 0.00 C ATOM 132 SG CYS A 10 -5.787 1.085 0.861 1.00 0.00 S ATOM 0 H CYS A 10 -7.072 3.514 0.212 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.871 1.100 -1.416 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.014 1.656 1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.985 0.093 0.802 1.00 0.00 H new ATOM 137 N PRO A 11 -10.332 1.167 -0.780 1.00 0.00 N ATOM 138 CA PRO A 11 -11.793 1.406 -0.776 1.00 0.00 C ATOM 139 C PRO A 11 -12.316 1.515 0.661 1.00 0.00 C ATOM 140 O PRO A 11 -12.361 2.585 1.235 1.00 0.00 O ATOM 141 CB PRO A 11 -12.358 0.172 -1.467 1.00 0.00 C ATOM 142 CG PRO A 11 -11.335 -0.902 -1.256 1.00 0.00 C ATOM 143 CD PRO A 11 -9.997 -0.226 -1.088 1.00 0.00 C ATOM 0 HA PRO A 11 -12.076 2.334 -1.272 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.320 -0.112 -1.040 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.522 0.356 -2.529 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -11.578 -1.495 -0.375 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -11.316 -1.585 -2.105 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.418 -0.683 -0.285 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.397 -0.300 -1.995 1.00 0.00 H new ATOM 151 N ALA A 12 -12.712 0.416 1.245 1.00 0.00 N ATOM 152 CA ALA A 12 -13.230 0.457 2.643 1.00 0.00 C ATOM 153 C ALA A 12 -12.247 -0.232 3.592 1.00 0.00 C ATOM 154 O ALA A 12 -11.446 0.407 4.243 1.00 0.00 O ATOM 155 CB ALA A 12 -14.554 -0.307 2.596 1.00 0.00 C ATOM 0 H ALA A 12 -12.699 -0.509 0.814 1.00 0.00 H new ATOM 0 HA ALA A 12 -13.359 1.477 3.006 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -15.001 -0.322 3.590 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -15.234 0.185 1.900 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -14.373 -1.329 2.264 1.00 0.00 H new ATOM 161 N GLY A 13 -12.301 -1.534 3.672 1.00 0.00 N ATOM 162 CA GLY A 13 -11.367 -2.261 4.578 1.00 0.00 C ATOM 163 C GLY A 13 -10.057 -2.541 3.841 1.00 0.00 C ATOM 164 O GLY A 13 -9.069 -1.860 4.030 1.00 0.00 O ATOM 0 H GLY A 13 -12.950 -2.124 3.151 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -11.174 -1.667 5.472 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.818 -3.197 4.908 1.00 0.00 H new ATOM 168 N SER A 14 -10.039 -3.538 2.998 1.00 0.00 N ATOM 169 CA SER A 14 -8.791 -3.858 2.248 1.00 0.00 C ATOM 170 C SER A 14 -7.579 -3.798 3.181 1.00 0.00 C ATOM 171 O SER A 14 -7.701 -3.933 4.382 1.00 0.00 O ATOM 172 CB SER A 14 -8.687 -2.776 1.176 1.00 0.00 C ATOM 173 OG SER A 14 -8.706 -3.384 -0.109 1.00 0.00 O ATOM 0 H SER A 14 -10.834 -4.144 2.796 1.00 0.00 H new ATOM 0 HA SER A 14 -8.815 -4.860 1.821 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.515 -2.073 1.271 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.768 -2.205 1.307 1.00 0.00 H new ATOM 0 HG SER A 14 -8.641 -2.692 -0.799 1.00 0.00 H new ATOM 179 N THR A 15 -6.411 -3.592 2.635 1.00 0.00 N ATOM 180 CA THR A 15 -5.192 -3.519 3.490 1.00 0.00 C ATOM 181 C THR A 15 -4.041 -2.875 2.717 1.00 0.00 C ATOM 182 O THR A 15 -3.747 -3.243 1.598 1.00 0.00 O ATOM 183 CB THR A 15 -4.856 -4.972 3.830 1.00 0.00 C ATOM 184 OG1 THR A 15 -6.020 -5.620 4.326 1.00 0.00 O ATOM 185 CG2 THR A 15 -3.748 -5.005 4.885 1.00 0.00 C ATOM 0 H THR A 15 -6.248 -3.471 1.635 1.00 0.00 H new ATOM 0 HA THR A 15 -5.354 -2.916 4.384 1.00 0.00 H new ATOM 0 HB THR A 15 -4.511 -5.490 2.935 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.505 -5.011 4.921 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.508 -6.040 5.128 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.860 -4.508 4.495 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.086 -4.490 5.784 1.00 0.00 H new ATOM 193 N CYS A 16 -3.383 -1.917 3.308 1.00 0.00 N ATOM 194 CA CYS A 16 -2.250 -1.255 2.606 1.00 0.00 C ATOM 195 C CYS A 16 -0.980 -2.094 2.751 1.00 0.00 C ATOM 196 O CYS A 16 -0.562 -2.420 3.845 1.00 0.00 O ATOM 197 CB CYS A 16 -2.089 0.096 3.299 1.00 0.00 C ATOM 198 SG CYS A 16 -3.062 1.338 2.416 1.00 0.00 S ATOM 0 H CYS A 16 -3.581 -1.565 4.245 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.433 -1.141 1.538 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.419 0.028 4.336 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.038 0.386 3.317 1.00 0.00 H new ATOM 203 N SER A 17 -0.368 -2.452 1.656 1.00 0.00 N ATOM 204 CA SER A 17 0.871 -3.277 1.731 1.00 0.00 C ATOM 205 C SER A 17 2.114 -2.385 1.697 1.00 0.00 C ATOM 206 O SER A 17 2.102 -1.260 2.157 1.00 0.00 O ATOM 207 CB SER A 17 0.822 -4.168 0.493 1.00 0.00 C ATOM 208 OG SER A 17 -0.445 -4.809 0.427 1.00 0.00 O ATOM 0 H SER A 17 -0.672 -2.209 0.713 1.00 0.00 H new ATOM 0 HA SER A 17 0.924 -3.854 2.654 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.989 -3.573 -0.405 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.617 -4.912 0.534 1.00 0.00 H new ATOM 0 HG SER A 17 -0.999 -4.369 -0.251 1.00 0.00 H new ATOM 214 N SER A 18 3.188 -2.887 1.153 1.00 0.00 N ATOM 215 CA SER A 18 4.448 -2.089 1.079 1.00 0.00 C ATOM 216 C SER A 18 5.605 -2.996 0.655 1.00 0.00 C ATOM 217 O SER A 18 6.638 -3.047 1.293 1.00 0.00 O ATOM 218 CB SER A 18 4.670 -1.554 2.494 1.00 0.00 C ATOM 219 OG SER A 18 6.039 -1.211 2.656 1.00 0.00 O ATOM 0 H SER A 18 3.249 -3.823 0.753 1.00 0.00 H new ATOM 0 HA SER A 18 4.388 -1.279 0.352 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.041 -0.681 2.668 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.382 -2.306 3.229 1.00 0.00 H new ATOM 0 HG SER A 18 6.586 -2.024 2.624 1.00 0.00 H new ATOM 225 N ALA A 19 5.428 -3.723 -0.412 1.00 0.00 N ATOM 226 CA ALA A 19 6.500 -4.648 -0.884 1.00 0.00 C ATOM 227 C ALA A 19 7.747 -3.879 -1.325 1.00 0.00 C ATOM 228 O ALA A 19 7.911 -2.715 -1.023 1.00 0.00 O ATOM 229 CB ALA A 19 5.890 -5.391 -2.071 1.00 0.00 C ATOM 0 H ALA A 19 4.582 -3.717 -0.982 1.00 0.00 H new ATOM 0 HA ALA A 19 6.821 -5.322 -0.090 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.620 -6.093 -2.475 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.005 -5.936 -1.743 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.609 -4.675 -2.843 1.00 0.00 H new ATOM 235 N PHE A 20 8.631 -4.533 -2.034 1.00 0.00 N ATOM 236 CA PHE A 20 9.879 -3.859 -2.498 1.00 0.00 C ATOM 237 C PHE A 20 10.395 -4.523 -3.779 1.00 0.00 C ATOM 238 O PHE A 20 10.097 -4.093 -4.875 1.00 0.00 O ATOM 239 CB PHE A 20 10.878 -4.052 -1.358 1.00 0.00 C ATOM 240 CG PHE A 20 10.616 -3.023 -0.289 1.00 0.00 C ATOM 241 CD1 PHE A 20 10.951 -1.682 -0.513 1.00 0.00 C ATOM 242 CD2 PHE A 20 10.035 -3.407 0.924 1.00 0.00 C ATOM 243 CE1 PHE A 20 10.705 -0.726 0.478 1.00 0.00 C ATOM 244 CE2 PHE A 20 9.789 -2.450 1.915 1.00 0.00 C ATOM 245 CZ PHE A 20 10.123 -1.109 1.692 1.00 0.00 C ATOM 0 H PHE A 20 8.541 -5.510 -2.312 1.00 0.00 H new ATOM 0 HA PHE A 20 9.718 -2.806 -2.728 1.00 0.00 H new ATOM 0 HB2 PHE A 20 10.785 -5.056 -0.944 1.00 0.00 H new ATOM 0 HB3 PHE A 20 11.897 -3.954 -1.731 1.00 0.00 H new ATOM 0 HD1 PHE A 20 11.399 -1.386 -1.450 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.776 -4.441 1.096 1.00 0.00 H new ATOM 0 HE1 PHE A 20 10.964 0.308 0.306 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.341 -2.746 2.852 1.00 0.00 H new ATOM 0 HZ PHE A 20 9.932 -0.370 2.456 1.00 0.00 H new ATOM 255 N GLY A 21 11.166 -5.568 -3.648 1.00 0.00 N ATOM 256 CA GLY A 21 11.700 -6.257 -4.856 1.00 0.00 C ATOM 257 C GLY A 21 12.711 -7.323 -4.432 1.00 0.00 C ATOM 258 O GLY A 21 12.447 -8.506 -4.504 1.00 0.00 O ATOM 0 H GLY A 21 11.449 -5.974 -2.756 1.00 0.00 H new ATOM 0 HA2 GLY A 21 10.885 -6.716 -5.416 1.00 0.00 H new ATOM 0 HA3 GLY A 21 12.175 -5.534 -5.520 1.00 0.00 H new ATOM 262 N PHE A 22 13.869 -6.915 -3.990 1.00 0.00 N ATOM 263 CA PHE A 22 14.896 -7.906 -3.562 1.00 0.00 C ATOM 264 C PHE A 22 15.627 -7.393 -2.312 1.00 0.00 C ATOM 265 O PHE A 22 15.945 -8.144 -1.411 1.00 0.00 O ATOM 266 CB PHE A 22 15.836 -8.040 -4.777 1.00 0.00 C ATOM 267 CG PHE A 22 17.199 -7.444 -4.488 1.00 0.00 C ATOM 268 CD1 PHE A 22 17.444 -6.092 -4.754 1.00 0.00 C ATOM 269 CD2 PHE A 22 18.214 -8.248 -3.954 1.00 0.00 C ATOM 270 CE1 PHE A 22 18.705 -5.544 -4.485 1.00 0.00 C ATOM 271 CE2 PHE A 22 19.474 -7.699 -3.686 1.00 0.00 C ATOM 272 CZ PHE A 22 19.720 -6.347 -3.951 1.00 0.00 C ATOM 0 H PHE A 22 14.148 -5.938 -3.907 1.00 0.00 H new ATOM 0 HA PHE A 22 14.476 -8.873 -3.285 1.00 0.00 H new ATOM 0 HB2 PHE A 22 15.945 -9.092 -5.040 1.00 0.00 H new ATOM 0 HB3 PHE A 22 15.393 -7.540 -5.639 1.00 0.00 H new ATOM 0 HD1 PHE A 22 16.662 -5.472 -5.166 1.00 0.00 H new ATOM 0 HD2 PHE A 22 18.025 -9.291 -3.749 1.00 0.00 H new ATOM 0 HE1 PHE A 22 18.894 -4.501 -4.690 1.00 0.00 H new ATOM 0 HE2 PHE A 22 20.256 -8.319 -3.275 1.00 0.00 H new ATOM 0 HZ PHE A 22 20.692 -5.924 -3.744 1.00 0.00 H new ATOM 282 N ARG A 23 15.891 -6.117 -2.257 1.00 0.00 N ATOM 283 CA ARG A 23 16.597 -5.548 -1.077 1.00 0.00 C ATOM 284 C ARG A 23 15.750 -4.438 -0.447 1.00 0.00 C ATOM 285 O ARG A 23 15.001 -4.666 0.482 1.00 0.00 O ATOM 286 CB ARG A 23 17.903 -4.982 -1.635 1.00 0.00 C ATOM 287 CG ARG A 23 18.662 -4.250 -0.527 1.00 0.00 C ATOM 288 CD ARG A 23 19.736 -5.174 0.053 1.00 0.00 C ATOM 289 NE ARG A 23 20.803 -4.262 0.552 1.00 0.00 N ATOM 290 CZ ARG A 23 22.059 -4.560 0.363 1.00 0.00 C ATOM 291 NH1 ARG A 23 22.430 -5.810 0.290 1.00 0.00 N ATOM 292 NH2 ARG A 23 22.945 -3.608 0.247 1.00 0.00 N ATOM 0 H ARG A 23 15.647 -5.442 -2.982 1.00 0.00 H new ATOM 0 HA ARG A 23 16.777 -6.290 -0.299 1.00 0.00 H new ATOM 0 HB2 ARG A 23 18.517 -5.787 -2.039 1.00 0.00 H new ATOM 0 HB3 ARG A 23 17.692 -4.299 -2.458 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.122 -3.345 -0.923 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.972 -3.940 0.258 1.00 0.00 H new ATOM 0 HD2 ARG A 23 19.334 -5.789 0.858 1.00 0.00 H new ATOM 0 HD3 ARG A 23 20.122 -5.855 -0.706 1.00 0.00 H new ATOM 0 HE ARG A 23 20.551 -3.404 1.042 1.00 0.00 H new ATOM 0 HH11 ARG A 23 21.738 -6.554 0.381 1.00 0.00 H new ATOM 0 HH12 ARG A 23 23.412 -6.043 0.142 1.00 0.00 H new ATOM 0 HH21 ARG A 23 22.655 -2.632 0.304 1.00 0.00 H new ATOM 0 HH22 ARG A 23 23.927 -3.841 0.099 1.00 0.00 H new ATOM 306 N ASN A 24 15.858 -3.238 -0.950 1.00 0.00 N ATOM 307 CA ASN A 24 15.054 -2.119 -0.382 1.00 0.00 C ATOM 308 C ASN A 24 15.274 -0.841 -1.198 1.00 0.00 C ATOM 309 O ASN A 24 15.632 0.192 -0.668 1.00 0.00 O ATOM 310 CB ASN A 24 15.568 -1.946 1.048 1.00 0.00 C ATOM 311 CG ASN A 24 14.423 -2.185 2.037 1.00 0.00 C ATOM 312 OD1 ASN A 24 13.628 -1.303 2.287 1.00 0.00 O ATOM 313 ND2 ASN A 24 14.305 -3.352 2.615 1.00 0.00 N ATOM 0 H ASN A 24 16.467 -2.985 -1.728 1.00 0.00 H new ATOM 0 HA ASN A 24 13.984 -2.325 -0.404 1.00 0.00 H new ATOM 0 HB2 ASN A 24 16.381 -2.646 1.241 1.00 0.00 H new ATOM 0 HB3 ASN A 24 15.974 -0.943 1.181 1.00 0.00 H new ATOM 0 HD21 ASN A 24 13.546 -3.520 3.275 1.00 0.00 H new ATOM 0 HD22 ASN A 24 14.972 -4.094 2.406 1.00 0.00 H new ATOM 320 N LEU A 25 15.056 -0.905 -2.484 1.00 0.00 N ATOM 321 CA LEU A 25 15.245 0.303 -3.339 1.00 0.00 C ATOM 322 C LEU A 25 13.896 0.986 -3.585 1.00 0.00 C ATOM 323 O LEU A 25 13.740 2.172 -3.379 1.00 0.00 O ATOM 324 CB LEU A 25 15.814 -0.220 -4.658 1.00 0.00 C ATOM 325 CG LEU A 25 17.010 -1.131 -4.385 1.00 0.00 C ATOM 326 CD1 LEU A 25 17.418 -1.827 -5.683 1.00 0.00 C ATOM 327 CD2 LEU A 25 18.182 -0.295 -3.866 1.00 0.00 C ATOM 0 H LEU A 25 14.755 -1.743 -2.981 1.00 0.00 H new ATOM 0 HA LEU A 25 15.904 1.035 -2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 25 15.046 -0.768 -5.203 1.00 0.00 H new ATOM 0 HB3 LEU A 25 16.119 0.615 -5.289 1.00 0.00 H new ATOM 0 HG LEU A 25 16.739 -1.877 -3.638 1.00 0.00 H new ATOM 0 HD11 LEU A 25 18.271 -2.478 -5.494 1.00 0.00 H new ATOM 0 HD12 LEU A 25 16.583 -2.421 -6.055 1.00 0.00 H new ATOM 0 HD13 LEU A 25 17.691 -1.079 -6.427 1.00 0.00 H new ATOM 0 HD21 LEU A 25 19.035 -0.945 -3.671 1.00 0.00 H new ATOM 0 HD22 LEU A 25 18.457 0.450 -4.613 1.00 0.00 H new ATOM 0 HD23 LEU A 25 17.891 0.207 -2.943 1.00 0.00 H new ATOM 339 N SER A 26 12.922 0.236 -4.026 1.00 0.00 N ATOM 340 CA SER A 26 11.579 0.827 -4.290 1.00 0.00 C ATOM 341 C SER A 26 10.492 -0.076 -3.702 1.00 0.00 C ATOM 342 O SER A 26 10.482 -1.272 -3.919 1.00 0.00 O ATOM 343 CB SER A 26 11.461 0.890 -5.811 1.00 0.00 C ATOM 344 OG SER A 26 12.738 1.169 -6.370 1.00 0.00 O ATOM 0 H SER A 26 12.999 -0.763 -4.215 1.00 0.00 H new ATOM 0 HA SER A 26 11.461 1.811 -3.837 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.081 -0.056 -6.197 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.748 1.662 -6.100 1.00 0.00 H new ATOM 0 HG SER A 26 12.666 1.209 -7.347 1.00 0.00 H new ATOM 350 N LEU A 27 9.584 0.483 -2.953 1.00 0.00 N ATOM 351 CA LEU A 27 8.506 -0.349 -2.345 1.00 0.00 C ATOM 352 C LEU A 27 7.779 -1.164 -3.418 1.00 0.00 C ATOM 353 O LEU A 27 7.819 -2.378 -3.422 1.00 0.00 O ATOM 354 CB LEU A 27 7.553 0.654 -1.700 1.00 0.00 C ATOM 355 CG LEU A 27 8.346 1.598 -0.795 1.00 0.00 C ATOM 356 CD1 LEU A 27 8.178 3.038 -1.282 1.00 0.00 C ATOM 357 CD2 LEU A 27 7.825 1.481 0.640 1.00 0.00 C ATOM 0 H LEU A 27 9.540 1.478 -2.735 1.00 0.00 H new ATOM 0 HA LEU A 27 8.901 -1.066 -1.625 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.031 1.223 -2.469 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.793 0.130 -1.121 1.00 0.00 H new ATOM 0 HG LEU A 27 9.402 1.328 -0.824 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.744 3.709 -0.636 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.547 3.122 -2.304 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.123 3.311 -1.254 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.388 2.153 1.288 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.769 1.751 0.667 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.946 0.455 0.988 1.00 0.00 H new ATOM 369 N VAL A 28 7.108 -0.507 -4.325 1.00 0.00 N ATOM 370 CA VAL A 28 6.375 -1.247 -5.392 1.00 0.00 C ATOM 371 C VAL A 28 5.305 -2.159 -4.770 1.00 0.00 C ATOM 372 O VAL A 28 5.589 -3.259 -4.336 1.00 0.00 O ATOM 373 CB VAL A 28 7.464 -2.056 -6.119 1.00 0.00 C ATOM 374 CG1 VAL A 28 6.908 -3.399 -6.608 1.00 0.00 C ATOM 375 CG2 VAL A 28 7.964 -1.256 -7.323 1.00 0.00 C ATOM 0 H VAL A 28 7.036 0.509 -4.373 1.00 0.00 H new ATOM 0 HA VAL A 28 5.842 -0.588 -6.078 1.00 0.00 H new ATOM 0 HB VAL A 28 8.281 -2.246 -5.423 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.695 -3.954 -7.119 1.00 0.00 H new ATOM 0 HG12 VAL A 28 6.551 -3.977 -5.756 1.00 0.00 H new ATOM 0 HG13 VAL A 28 6.083 -3.222 -7.298 1.00 0.00 H new ATOM 0 HG21 VAL A 28 8.736 -1.824 -7.842 1.00 0.00 H new ATOM 0 HG22 VAL A 28 7.134 -1.066 -8.003 1.00 0.00 H new ATOM 0 HG23 VAL A 28 8.379 -0.307 -6.983 1.00 0.00 H new ATOM 385 N TRP A 29 4.077 -1.710 -4.733 1.00 0.00 N ATOM 386 CA TRP A 29 2.985 -2.549 -4.151 1.00 0.00 C ATOM 387 C TRP A 29 1.649 -1.803 -4.212 1.00 0.00 C ATOM 388 O TRP A 29 1.479 -0.874 -4.977 1.00 0.00 O ATOM 389 CB TRP A 29 3.388 -2.791 -2.698 1.00 0.00 C ATOM 390 CG TRP A 29 3.597 -1.479 -2.010 1.00 0.00 C ATOM 391 CD1 TRP A 29 4.743 -0.769 -2.045 1.00 0.00 C ATOM 392 CD2 TRP A 29 2.667 -0.717 -1.182 1.00 0.00 C ATOM 393 NE1 TRP A 29 4.576 0.390 -1.307 1.00 0.00 N ATOM 394 CE2 TRP A 29 3.316 0.465 -0.753 1.00 0.00 C ATOM 395 CE3 TRP A 29 1.340 -0.928 -0.769 1.00 0.00 C ATOM 396 CZ2 TRP A 29 2.672 1.401 0.056 1.00 0.00 C ATOM 397 CZ3 TRP A 29 0.693 0.009 0.047 1.00 0.00 C ATOM 398 CH2 TRP A 29 1.356 1.170 0.460 1.00 0.00 C ATOM 0 H TRP A 29 3.782 -0.798 -5.081 1.00 0.00 H new ATOM 0 HA TRP A 29 2.857 -3.483 -4.699 1.00 0.00 H new ATOM 0 HB2 TRP A 29 2.614 -3.362 -2.186 1.00 0.00 H new ATOM 0 HB3 TRP A 29 4.302 -3.384 -2.657 1.00 0.00 H new ATOM 0 HD1 TRP A 29 5.645 -1.058 -2.565 1.00 0.00 H new ATOM 0 HE1 TRP A 29 5.297 1.102 -1.188 1.00 0.00 H new ATOM 0 HE3 TRP A 29 0.816 -1.819 -1.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 3.187 2.297 0.367 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -0.326 -0.166 0.360 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.850 1.886 1.090 1.00 0.00 H new ATOM 409 N GLY A 30 0.700 -2.202 -3.407 1.00 0.00 N ATOM 410 CA GLY A 30 -0.623 -1.518 -3.415 1.00 0.00 C ATOM 411 C GLY A 30 -1.500 -2.079 -2.294 1.00 0.00 C ATOM 412 O GLY A 30 -1.104 -2.971 -1.569 1.00 0.00 O ATOM 0 H GLY A 30 0.786 -2.973 -2.744 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.489 -0.444 -3.282 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.112 -1.662 -4.379 1.00 0.00 H new ATOM 416 N CYS A 31 -2.690 -1.563 -2.145 1.00 0.00 N ATOM 417 CA CYS A 31 -3.597 -2.064 -1.073 1.00 0.00 C ATOM 418 C CYS A 31 -4.142 -3.446 -1.445 1.00 0.00 C ATOM 419 O CYS A 31 -4.544 -3.683 -2.567 1.00 0.00 O ATOM 420 CB CYS A 31 -4.735 -1.043 -1.012 1.00 0.00 C ATOM 421 SG CYS A 31 -5.303 -0.869 0.698 1.00 0.00 S ATOM 0 H CYS A 31 -3.074 -0.814 -2.721 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.087 -2.169 -0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.394 -0.080 -1.392 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.559 -1.364 -1.649 1.00 0.00 H new ATOM 426 N SER A 32 -4.166 -4.356 -0.511 1.00 0.00 N ATOM 427 CA SER A 32 -4.691 -5.718 -0.811 1.00 0.00 C ATOM 428 C SER A 32 -6.165 -5.804 -0.400 1.00 0.00 C ATOM 429 O SER A 32 -6.517 -5.473 0.715 1.00 0.00 O ATOM 430 CB SER A 32 -3.839 -6.667 0.032 1.00 0.00 C ATOM 431 OG SER A 32 -4.516 -6.950 1.249 1.00 0.00 O ATOM 0 H SER A 32 -3.845 -4.216 0.447 1.00 0.00 H new ATOM 0 HA SER A 32 -4.637 -5.964 -1.871 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.652 -7.590 -0.516 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.868 -6.216 0.239 1.00 0.00 H new ATOM 0 HG SER A 32 -3.973 -7.559 1.791 1.00 0.00 H new ATOM 437 N PRO A 33 -6.981 -6.240 -1.321 1.00 0.00 N ATOM 438 CA PRO A 33 -8.437 -6.359 -1.055 1.00 0.00 C ATOM 439 C PRO A 33 -8.726 -7.534 -0.114 1.00 0.00 C ATOM 440 O PRO A 33 -9.439 -8.453 -0.465 1.00 0.00 O ATOM 441 CB PRO A 33 -9.032 -6.609 -2.438 1.00 0.00 C ATOM 442 CG PRO A 33 -7.920 -7.206 -3.238 1.00 0.00 C ATOM 443 CD PRO A 33 -6.631 -6.658 -2.683 1.00 0.00 C ATOM 0 HA PRO A 33 -8.854 -5.478 -0.567 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -9.885 -7.285 -2.384 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.388 -5.682 -2.888 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -7.937 -8.294 -3.170 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -8.024 -6.951 -4.293 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.845 -7.413 -2.679 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -6.265 -5.820 -3.276 1.00 0.00 H new ATOM 451 N VAL A 34 -8.182 -7.498 1.077 1.00 0.00 N ATOM 452 CA VAL A 34 -8.415 -8.599 2.068 1.00 0.00 C ATOM 453 C VAL A 34 -8.596 -9.951 1.369 1.00 0.00 C ATOM 454 O VAL A 34 -9.555 -10.659 1.605 1.00 0.00 O ATOM 455 CB VAL A 34 -9.693 -8.201 2.811 1.00 0.00 C ATOM 456 CG1 VAL A 34 -10.883 -8.227 1.850 1.00 0.00 C ATOM 457 CG2 VAL A 34 -9.946 -9.187 3.952 1.00 0.00 C ATOM 0 H VAL A 34 -7.580 -6.745 1.410 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.566 -8.718 2.741 1.00 0.00 H new ATOM 0 HB VAL A 34 -9.574 -7.194 3.212 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -11.789 -7.943 2.385 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -10.708 -7.525 1.035 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -11.001 -9.232 1.444 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -10.856 -8.905 4.482 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.060 -10.192 3.546 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.103 -9.168 4.643 1.00 0.00 H new ATOM 467 N GLU A 35 -7.680 -10.319 0.514 1.00 0.00 N ATOM 468 CA GLU A 35 -7.802 -11.627 -0.192 1.00 0.00 C ATOM 469 C GLU A 35 -6.413 -12.177 -0.528 1.00 0.00 C ATOM 470 O GLU A 35 -5.740 -11.573 -1.346 1.00 0.00 O ATOM 471 CB GLU A 35 -8.585 -11.318 -1.471 1.00 0.00 C ATOM 472 CG GLU A 35 -9.140 -12.618 -2.055 1.00 0.00 C ATOM 473 CD GLU A 35 -10.542 -12.875 -1.498 1.00 0.00 C ATOM 474 OE1 GLU A 35 -11.104 -11.961 -0.918 1.00 0.00 O ATOM 475 OE2 GLU A 35 -11.029 -13.982 -1.662 1.00 0.00 O ATOM 476 OXT GLU A 35 -6.047 -13.194 0.039 1.00 0.00 O ATOM 0 H GLU A 35 -6.854 -9.771 0.274 1.00 0.00 H new ATOM 0 HA GLU A 35 -8.302 -12.380 0.417 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.400 -10.627 -1.254 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -7.937 -10.828 -2.198 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.176 -12.553 -3.142 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.481 -13.450 -1.807 1.00 0.00 H new