USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 313 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 Set 1.1: A 6 CYS SG : rot 70:sc= 0.738 USER MOD Set 1.2: A 9 CYS SG : rot -92:sc= -0.953 USER MOD Set 1.3: A 39 CYS SG : rot 154:sc= 0.891 USER MOD Set 1.4: A 42 CYS SG : rot -41:sc= 0.256 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -130:sc= -0.225 USER MOD Single : A 11 TYR OH : rot -128:sc= 0.938 USER MOD Single : A 13 TYR OH : rot 180:sc= -3.82! USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 82:sc= 1.14 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -114:sc=-0.00299 (180deg=-0.769) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc=-0.00319 X(o=-0.0032,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N ILE A 3 -4.567 7.819 -0.085 1.00 0.00 N ATOM 33 CA ILE A 3 -3.744 7.074 0.853 1.00 0.00 C ATOM 34 C ILE A 3 -4.528 5.861 1.360 1.00 0.00 C ATOM 35 O ILE A 3 -5.755 5.856 1.422 1.00 0.00 O ATOM 36 CB ILE A 3 -3.240 7.991 1.969 1.00 0.00 C ATOM 37 CG1 ILE A 3 -2.062 8.841 1.489 1.00 0.00 C ATOM 38 CG2 ILE A 3 -2.893 7.188 3.224 1.00 0.00 C ATOM 39 CD1 ILE A 3 -2.502 10.279 1.208 1.00 0.00 C ATOM 0 HA ILE A 3 -2.851 6.693 0.358 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.044 8.676 2.238 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.276 8.838 2.244 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.638 8.404 0.585 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.537 7.864 4.002 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.781 6.663 3.577 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.113 6.464 2.988 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.646 10.862 0.868 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.271 10.280 0.435 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.903 10.721 2.120 1.00 0.00 H new ATOM 51 N TYR A 4 -3.779 4.819 1.728 1.00 0.00 N ATOM 52 CA TYR A 4 -4.370 3.594 2.228 1.00 0.00 C ATOM 53 C TYR A 4 -3.646 3.152 3.492 1.00 0.00 C ATOM 54 O TYR A 4 -2.432 2.960 3.446 1.00 0.00 O ATOM 55 CB TYR A 4 -4.288 2.515 1.153 1.00 0.00 C ATOM 56 CG TYR A 4 -5.252 2.729 0.010 1.00 0.00 C ATOM 57 CD1 TYR A 4 -4.934 3.629 -1.014 1.00 0.00 C ATOM 58 CD2 TYR A 4 -6.463 2.027 -0.025 1.00 0.00 C ATOM 59 CE1 TYR A 4 -5.827 3.827 -2.074 1.00 0.00 C ATOM 60 CE2 TYR A 4 -7.356 2.225 -1.085 1.00 0.00 C ATOM 61 CZ TYR A 4 -7.038 3.125 -2.109 1.00 0.00 C ATOM 62 OH TYR A 4 -7.908 3.318 -3.142 1.00 0.00 O ATOM 0 H TYR A 4 -2.760 4.808 1.686 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.418 3.764 2.473 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.272 2.482 0.760 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -4.486 1.544 1.608 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -4.000 4.171 -0.986 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.708 1.333 0.765 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -5.582 4.521 -2.864 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.290 1.683 -1.113 1.00 0.00 H new ATOM 0 HH TYR A 4 -8.699 2.753 -3.014 1.00 0.00 H new ATOM 72 N VAL A 5 -4.389 3.000 4.579 1.00 0.00 N ATOM 73 CA VAL A 5 -3.797 2.580 5.838 1.00 0.00 C ATOM 74 C VAL A 5 -4.403 1.240 6.259 1.00 0.00 C ATOM 75 O VAL A 5 -5.569 0.966 5.981 1.00 0.00 O ATOM 76 CB VAL A 5 -3.977 3.675 6.891 1.00 0.00 C ATOM 77 CG1 VAL A 5 -5.451 3.834 7.270 1.00 0.00 C ATOM 78 CG2 VAL A 5 -3.121 3.393 8.127 1.00 0.00 C ATOM 0 H VAL A 5 -5.396 3.160 4.614 1.00 0.00 H new ATOM 0 HA VAL A 5 -2.723 2.430 5.725 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.639 4.616 6.457 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.551 4.619 8.020 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -6.027 4.103 6.385 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.826 2.894 7.676 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -3.268 4.186 8.860 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.414 2.438 8.563 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.070 3.353 7.840 1.00 0.00 H new ATOM 88 N CYS A 6 -3.582 0.439 6.924 1.00 0.00 N ATOM 89 CA CYS A 6 -4.022 -0.866 7.387 1.00 0.00 C ATOM 90 C CYS A 6 -4.927 -0.664 8.604 1.00 0.00 C ATOM 91 O CYS A 6 -4.739 0.278 9.372 1.00 0.00 O ATOM 92 CB CYS A 6 -2.838 -1.783 7.702 1.00 0.00 C ATOM 93 SG CYS A 6 -3.290 -3.514 8.088 1.00 0.00 S ATOM 0 H CYS A 6 -2.615 0.669 7.153 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.583 -1.365 6.597 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.158 -1.781 6.850 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.290 -1.368 8.548 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.717 -4.102 7.010 1.00 0.00 H new ATOM 98 N THR A 7 -5.890 -1.564 8.741 1.00 0.00 N ATOM 99 CA THR A 7 -6.824 -1.497 9.851 1.00 0.00 C ATOM 100 C THR A 7 -6.470 -2.543 10.911 1.00 0.00 C ATOM 101 O THR A 7 -7.291 -2.865 11.769 1.00 0.00 O ATOM 102 CB THR A 7 -8.238 -1.656 9.289 1.00 0.00 C ATOM 103 OG1 THR A 7 -8.114 -2.697 8.324 1.00 0.00 O ATOM 104 CG2 THR A 7 -8.684 -0.442 8.472 1.00 0.00 C ATOM 0 H THR A 7 -6.043 -2.343 8.101 1.00 0.00 H new ATOM 0 HA THR A 7 -6.766 -0.534 10.358 1.00 0.00 H new ATOM 0 HB THR A 7 -8.937 -1.818 10.109 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.525 -2.412 7.481 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.694 -0.607 8.097 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.672 0.446 9.104 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.004 -0.299 7.632 1.00 0.00 H new ATOM 112 N VAL A 8 -5.248 -3.045 10.816 1.00 0.00 N ATOM 113 CA VAL A 8 -4.775 -4.047 11.755 1.00 0.00 C ATOM 114 C VAL A 8 -3.683 -3.439 12.637 1.00 0.00 C ATOM 115 O VAL A 8 -3.688 -3.624 13.853 1.00 0.00 O ATOM 116 CB VAL A 8 -4.308 -5.293 10.999 1.00 0.00 C ATOM 117 CG1 VAL A 8 -3.869 -6.391 11.970 1.00 0.00 C ATOM 118 CG2 VAL A 8 -5.399 -5.801 10.054 1.00 0.00 C ATOM 0 H VAL A 8 -4.571 -2.776 10.102 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.584 -4.366 12.413 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.444 -5.015 10.395 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.542 -7.265 11.407 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.046 -6.026 12.584 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.706 -6.665 12.612 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.042 -6.687 9.529 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.290 -6.054 10.629 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.644 -5.024 9.330 1.00 0.00 H new ATOM 128 N CYS A 9 -2.773 -2.726 11.990 1.00 0.00 N ATOM 129 CA CYS A 9 -1.677 -2.090 12.700 1.00 0.00 C ATOM 130 C CYS A 9 -1.759 -0.581 12.458 1.00 0.00 C ATOM 131 O CYS A 9 -2.048 0.184 13.377 1.00 0.00 O ATOM 132 CB CYS A 9 -0.322 -2.662 12.280 1.00 0.00 C ATOM 133 SG CYS A 9 -0.201 -3.132 10.515 1.00 0.00 S ATOM 0 H CYS A 9 -2.772 -2.575 10.981 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.767 -2.292 13.767 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.451 -1.926 12.499 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.109 -3.539 12.891 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.517 -4.385 10.377 1.00 0.00 H new ATOM 138 N GLY A 10 -1.500 -0.199 11.217 1.00 0.00 N ATOM 139 CA GLY A 10 -1.541 1.205 10.842 1.00 0.00 C ATOM 140 C GLY A 10 -0.410 1.546 9.869 1.00 0.00 C ATOM 141 O GLY A 10 0.469 2.357 10.148 1.00 0.00 O ATOM 0 H GLY A 10 -1.261 -0.837 10.458 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.502 1.434 10.382 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.458 1.826 11.734 1.00 0.00 H new ATOM 145 N TYR A 11 -0.455 0.897 8.703 1.00 0.00 N ATOM 146 CA TYR A 11 0.544 1.107 7.674 1.00 0.00 C ATOM 147 C TYR A 11 -0.021 2.005 6.582 1.00 0.00 C ATOM 148 O TYR A 11 -0.740 1.508 5.717 1.00 0.00 O ATOM 149 CB TYR A 11 0.971 -0.240 7.100 1.00 0.00 C ATOM 150 CG TYR A 11 1.980 -0.126 5.982 1.00 0.00 C ATOM 151 CD1 TYR A 11 3.205 0.512 6.207 1.00 0.00 C ATOM 152 CD2 TYR A 11 1.688 -0.658 4.720 1.00 0.00 C ATOM 153 CE1 TYR A 11 4.140 0.617 5.170 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.624 -0.553 3.683 1.00 0.00 C ATOM 155 CZ TYR A 11 3.849 0.084 3.908 1.00 0.00 C ATOM 156 OH TYR A 11 4.761 0.187 2.898 1.00 0.00 O ATOM 0 H TYR A 11 -1.178 0.222 8.456 1.00 0.00 H new ATOM 0 HA TYR A 11 1.418 1.598 8.103 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.393 -0.849 7.899 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.090 -0.765 6.731 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.429 0.923 7.180 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.742 -1.149 4.546 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.086 1.109 5.343 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.400 -0.964 2.710 1.00 0.00 H new ATOM 0 HH TYR A 11 4.331 0.573 2.107 1.00 0.00 H new ATOM 166 N GLU A 12 0.309 3.287 6.638 1.00 0.00 N ATOM 167 CA GLU A 12 -0.176 4.228 5.644 1.00 0.00 C ATOM 168 C GLU A 12 0.610 4.076 4.340 1.00 0.00 C ATOM 169 O GLU A 12 1.682 4.647 4.153 1.00 0.00 O ATOM 170 CB GLU A 12 -0.099 5.665 6.166 1.00 0.00 C ATOM 171 CG GLU A 12 1.342 6.047 6.509 1.00 0.00 C ATOM 172 CD GLU A 12 1.457 6.499 7.966 1.00 0.00 C ATOM 173 OE1 GLU A 12 0.776 7.553 8.266 1.00 0.00 O ATOM 174 OE2 GLU A 12 2.168 5.862 8.758 1.00 0.00 O ATOM 0 H GLU A 12 0.907 3.696 7.357 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.224 4.005 5.442 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.492 6.350 5.415 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -0.727 5.768 7.051 1.00 0.00 H new ATOM 0 HG2 GLU A 12 1.999 5.195 6.336 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.677 6.847 5.849 1.00 0.00 H new ATOM 181 N TYR A 13 0.044 3.280 3.430 1.00 0.00 N ATOM 182 CA TYR A 13 0.663 3.031 2.144 1.00 0.00 C ATOM 183 C TYR A 13 0.534 4.264 1.261 1.00 0.00 C ATOM 184 O TYR A 13 -0.507 4.918 1.301 1.00 0.00 O ATOM 185 CB TYR A 13 0.000 1.824 1.487 1.00 0.00 C ATOM 186 CG TYR A 13 0.540 1.513 0.112 1.00 0.00 C ATOM 187 CD1 TYR A 13 1.635 0.652 -0.032 1.00 0.00 C ATOM 188 CD2 TYR A 13 -0.054 2.085 -1.020 1.00 0.00 C ATOM 189 CE1 TYR A 13 2.136 0.364 -1.307 1.00 0.00 C ATOM 190 CE2 TYR A 13 0.447 1.796 -2.295 1.00 0.00 C ATOM 191 CZ TYR A 13 1.542 0.936 -2.438 1.00 0.00 C ATOM 192 OH TYR A 13 2.030 0.654 -3.680 1.00 0.00 O ATOM 0 H TYR A 13 -0.845 2.799 3.569 1.00 0.00 H new ATOM 0 HA TYR A 13 1.723 2.817 2.282 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.135 0.952 2.127 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.073 2.003 1.415 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.093 0.210 0.841 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.899 2.749 -0.909 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.981 -0.300 -1.418 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.011 2.237 -3.168 1.00 0.00 H new ATOM 0 HH TYR A 13 1.503 1.131 -4.355 1.00 0.00 H new ATOM 202 N ASP A 14 1.574 4.555 0.493 1.00 0.00 N ATOM 203 CA ASP A 14 1.554 5.711 -0.388 1.00 0.00 C ATOM 204 C ASP A 14 1.946 5.277 -1.801 1.00 0.00 C ATOM 205 O ASP A 14 2.819 4.436 -2.007 1.00 0.00 O ATOM 206 CB ASP A 14 2.552 6.773 0.075 1.00 0.00 C ATOM 207 CG ASP A 14 2.043 7.702 1.179 1.00 0.00 C ATOM 208 OD1 ASP A 14 0.924 8.292 0.923 1.00 0.00 O ATOM 209 OD2 ASP A 14 2.682 7.855 2.231 1.00 0.00 O ATOM 0 H ASP A 14 2.436 4.010 0.462 1.00 0.00 H new ATOM 0 HA ASP A 14 0.548 6.130 -0.372 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.454 6.273 0.429 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.840 7.379 -0.784 1.00 0.00 H new ATOM 214 N PRO A 15 1.272 5.878 -2.784 1.00 0.00 N ATOM 215 CA PRO A 15 1.481 5.621 -4.193 1.00 0.00 C ATOM 216 C PRO A 15 2.668 6.434 -4.689 1.00 0.00 C ATOM 217 O PRO A 15 3.421 5.936 -5.524 1.00 0.00 O ATOM 218 CB PRO A 15 0.188 6.072 -4.869 1.00 0.00 C ATOM 219 CG PRO A 15 -0.216 7.262 -3.981 1.00 0.00 C ATOM 220 CD PRO A 15 0.239 6.870 -2.578 1.00 0.00 C ATOM 0 HA PRO A 15 1.700 4.575 -4.406 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.348 6.368 -5.906 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.569 5.287 -4.874 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.265 8.183 -4.310 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.292 7.434 -4.015 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.623 7.732 -2.032 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.587 6.464 -1.994 1.00 0.00 H new ATOM 228 N ALA A 16 2.813 7.647 -4.177 1.00 0.00 N ATOM 229 CA ALA A 16 3.912 8.505 -4.585 1.00 0.00 C ATOM 230 C ALA A 16 5.209 8.002 -3.948 1.00 0.00 C ATOM 231 O ALA A 16 6.298 8.265 -4.457 1.00 0.00 O ATOM 232 CB ALA A 16 3.599 9.953 -4.202 1.00 0.00 C ATOM 0 H ALA A 16 2.187 8.056 -3.483 1.00 0.00 H new ATOM 0 HA ALA A 16 4.041 8.474 -5.667 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.424 10.597 -4.508 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.685 10.272 -4.702 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.465 10.023 -3.122 1.00 0.00 H new ATOM 238 N LYS A 17 5.050 7.287 -2.845 1.00 0.00 N ATOM 239 CA LYS A 17 6.195 6.744 -2.133 1.00 0.00 C ATOM 240 C LYS A 17 6.390 5.280 -2.531 1.00 0.00 C ATOM 241 O LYS A 17 7.491 4.874 -2.902 1.00 0.00 O ATOM 242 CB LYS A 17 6.040 6.957 -0.626 1.00 0.00 C ATOM 243 CG LYS A 17 7.132 7.882 -0.087 1.00 0.00 C ATOM 244 CD LYS A 17 6.582 8.800 1.006 1.00 0.00 C ATOM 245 CE LYS A 17 7.445 8.728 2.268 1.00 0.00 C ATOM 246 NZ LYS A 17 6.726 8.017 3.348 1.00 0.00 N ATOM 0 H LYS A 17 4.146 7.071 -2.426 1.00 0.00 H new ATOM 0 HA LYS A 17 7.105 7.275 -2.414 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.060 7.384 -0.415 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.086 5.996 -0.113 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.953 7.287 0.312 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.539 8.482 -0.900 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.550 9.827 0.641 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.558 8.514 1.245 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.381 8.215 2.047 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.704 9.735 2.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.326 7.977 4.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.845 8.523 3.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.501 7.050 3.037 1.00 0.00 H new ATOM 257 N GLY A 18 5.304 4.526 -2.440 1.00 0.00 N ATOM 258 CA GLY A 18 5.342 3.115 -2.786 1.00 0.00 C ATOM 259 C GLY A 18 5.924 2.285 -1.640 1.00 0.00 C ATOM 260 O GLY A 18 5.734 2.615 -0.470 1.00 0.00 O ATOM 0 H GLY A 18 4.393 4.865 -2.132 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.336 2.766 -3.018 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.943 2.973 -3.684 1.00 0.00 H new ATOM 264 N ASP A 19 6.620 1.222 -2.016 1.00 0.00 N ATOM 265 CA ASP A 19 7.231 0.342 -1.034 1.00 0.00 C ATOM 266 C ASP A 19 8.581 -0.147 -1.563 1.00 0.00 C ATOM 267 O ASP A 19 8.739 -1.287 -1.992 1.00 0.00 O ATOM 268 CB ASP A 19 6.354 -0.884 -0.772 1.00 0.00 C ATOM 269 CG ASP A 19 5.088 -0.610 0.043 1.00 0.00 C ATOM 270 OD1 ASP A 19 4.752 0.548 0.332 1.00 0.00 O ATOM 271 OD2 ASP A 19 4.425 -1.662 0.389 1.00 0.00 O ATOM 0 H ASP A 19 6.774 0.950 -2.987 1.00 0.00 H new ATOM 0 HA ASP A 19 7.352 0.904 -0.108 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.065 -1.317 -1.730 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.949 -1.633 -0.250 1.00 0.00 H new ATOM 313 N GLY A 23 9.993 -4.864 -3.186 1.00 0.00 N ATOM 314 CA GLY A 23 10.287 -4.759 -4.605 1.00 0.00 C ATOM 315 C GLY A 23 9.253 -3.884 -5.316 1.00 0.00 C ATOM 316 O GLY A 23 8.634 -4.314 -6.288 1.00 0.00 O ATOM 0 HA2 GLY A 23 11.282 -4.337 -4.743 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.297 -5.753 -5.052 1.00 0.00 H new ATOM 320 N ILE A 24 9.097 -2.673 -4.803 1.00 0.00 N ATOM 321 CA ILE A 24 8.148 -1.734 -5.377 1.00 0.00 C ATOM 322 C ILE A 24 8.851 -0.399 -5.635 1.00 0.00 C ATOM 323 O ILE A 24 9.632 0.065 -4.806 1.00 0.00 O ATOM 324 CB ILE A 24 6.908 -1.615 -4.488 1.00 0.00 C ATOM 325 CG1 ILE A 24 6.368 -2.996 -4.113 1.00 0.00 C ATOM 326 CG2 ILE A 24 5.840 -0.742 -5.151 1.00 0.00 C ATOM 327 CD1 ILE A 24 5.874 -3.747 -5.351 1.00 0.00 C ATOM 0 H ILE A 24 9.612 -2.320 -3.996 1.00 0.00 H new ATOM 0 HA ILE A 24 7.788 -2.096 -6.340 1.00 0.00 H new ATOM 0 HB ILE A 24 7.198 -1.120 -3.561 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.150 -3.574 -3.620 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.552 -2.889 -3.398 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.969 -0.674 -4.499 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.242 0.256 -5.325 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.547 -1.186 -6.102 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.495 -4.726 -5.056 1.00 0.00 H new ATOM 0 HD12 ILE A 24 5.076 -3.178 -5.827 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.698 -3.873 -6.053 1.00 0.00 H new ATOM 339 N LYS A 25 8.547 0.180 -6.787 1.00 0.00 N ATOM 340 CA LYS A 25 9.139 1.452 -7.164 1.00 0.00 C ATOM 341 C LYS A 25 8.193 2.588 -6.768 1.00 0.00 C ATOM 342 O LYS A 25 6.983 2.414 -6.640 1.00 0.00 O ATOM 343 CB LYS A 25 9.511 1.451 -8.648 1.00 0.00 C ATOM 344 CG LYS A 25 11.012 1.219 -8.837 1.00 0.00 C ATOM 345 CD LYS A 25 11.274 0.225 -9.970 1.00 0.00 C ATOM 346 CE LYS A 25 12.341 -0.796 -9.568 1.00 0.00 C ATOM 347 NZ LYS A 25 11.962 -2.150 -10.029 1.00 0.00 N ATOM 0 H LYS A 25 7.898 -0.208 -7.472 1.00 0.00 H new ATOM 0 HA LYS A 25 10.073 1.612 -6.625 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.951 0.673 -9.166 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.227 2.402 -9.098 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.505 2.166 -9.058 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.445 0.842 -7.910 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.349 -0.292 -10.226 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.597 0.762 -10.862 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.302 -0.515 -9.998 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.464 -0.795 -8.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.697 -2.831 -9.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.055 -2.422 -9.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.868 -2.150 -11.065 1.00 0.00 H new ATOM 358 N PRO A 26 8.781 3.771 -6.576 1.00 0.00 N ATOM 359 CA PRO A 26 8.079 4.979 -6.199 1.00 0.00 C ATOM 360 C PRO A 26 7.105 5.368 -7.302 1.00 0.00 C ATOM 361 O PRO A 26 7.487 5.336 -8.471 1.00 0.00 O ATOM 362 CB PRO A 26 9.173 6.033 -6.038 1.00 0.00 C ATOM 363 CG PRO A 26 10.325 5.513 -6.958 1.00 0.00 C ATOM 364 CD PRO A 26 10.201 4.010 -6.718 1.00 0.00 C ATOM 0 HA PRO A 26 7.496 4.864 -5.285 1.00 0.00 H new ATOM 0 HB2 PRO A 26 8.828 7.019 -6.347 1.00 0.00 H new ATOM 0 HB3 PRO A 26 9.497 6.119 -5.001 1.00 0.00 H new ATOM 0 HG2 PRO A 26 10.176 5.781 -8.004 1.00 0.00 H new ATOM 0 HG3 PRO A 26 11.300 5.902 -6.665 1.00 0.00 H new ATOM 0 HD2 PRO A 26 10.616 3.442 -7.550 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.744 3.707 -5.823 1.00 0.00 H new ATOM 372 N GLY A 27 5.886 5.721 -6.920 1.00 0.00 N ATOM 373 CA GLY A 27 4.880 6.109 -7.894 1.00 0.00 C ATOM 374 C GLY A 27 4.174 4.881 -8.472 1.00 0.00 C ATOM 375 O GLY A 27 3.965 4.792 -9.681 1.00 0.00 O ATOM 0 H GLY A 27 5.573 5.746 -5.950 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.148 6.766 -7.424 1.00 0.00 H new ATOM 0 HA3 GLY A 27 5.348 6.676 -8.699 1.00 0.00 H new ATOM 379 N THR A 28 3.827 3.964 -7.581 1.00 0.00 N ATOM 380 CA THR A 28 3.149 2.744 -7.987 1.00 0.00 C ATOM 381 C THR A 28 1.724 2.716 -7.433 1.00 0.00 C ATOM 382 O THR A 28 1.523 2.790 -6.221 1.00 0.00 O ATOM 383 CB THR A 28 4.001 1.557 -7.534 1.00 0.00 C ATOM 384 OG1 THR A 28 5.254 1.762 -8.180 1.00 0.00 O ATOM 385 CG2 THR A 28 3.502 0.227 -8.103 1.00 0.00 C ATOM 0 H THR A 28 4.003 4.041 -6.579 1.00 0.00 H new ATOM 0 HA THR A 28 3.043 2.692 -9.071 1.00 0.00 H new ATOM 0 HB THR A 28 4.004 1.508 -6.445 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.785 2.406 -7.667 1.00 0.00 H new ATOM 0 HG21 THR A 28 4.142 -0.582 -7.751 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.478 0.051 -7.772 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.530 0.264 -9.192 1.00 0.00 H new ATOM 393 N LYS A 29 0.770 2.610 -8.346 1.00 0.00 N ATOM 394 CA LYS A 29 -0.631 2.572 -7.964 1.00 0.00 C ATOM 395 C LYS A 29 -0.858 1.413 -6.990 1.00 0.00 C ATOM 396 O LYS A 29 -0.154 0.406 -7.044 1.00 0.00 O ATOM 397 CB LYS A 29 -1.524 2.516 -9.205 1.00 0.00 C ATOM 398 CG LYS A 29 -1.498 3.846 -9.960 1.00 0.00 C ATOM 399 CD LYS A 29 -2.182 4.950 -9.150 1.00 0.00 C ATOM 400 CE LYS A 29 -3.377 5.527 -9.911 1.00 0.00 C ATOM 401 NZ LYS A 29 -4.202 6.370 -9.017 1.00 0.00 N ATOM 0 H LYS A 29 0.940 2.549 -9.350 1.00 0.00 H new ATOM 0 HA LYS A 29 -0.908 3.488 -7.442 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.189 1.714 -9.863 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.547 2.281 -8.911 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.466 4.129 -10.169 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.999 3.732 -10.922 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.515 4.550 -8.192 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.467 5.743 -8.933 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.026 6.118 -10.757 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.982 4.717 -10.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.009 6.754 -9.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.552 5.796 -8.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.626 7.154 -8.649 1.00 0.00 H new ATOM 412 N PHE A 30 -1.844 1.595 -6.124 1.00 0.00 N ATOM 413 CA PHE A 30 -2.172 0.578 -5.140 1.00 0.00 C ATOM 414 C PHE A 30 -2.942 -0.578 -5.782 1.00 0.00 C ATOM 415 O PHE A 30 -3.254 -1.565 -5.118 1.00 0.00 O ATOM 416 CB PHE A 30 -3.061 1.244 -4.087 1.00 0.00 C ATOM 417 CG PHE A 30 -3.473 0.315 -2.943 1.00 0.00 C ATOM 418 CD1 PHE A 30 -2.628 0.108 -1.897 1.00 0.00 C ATOM 419 CD2 PHE A 30 -4.683 -0.303 -2.971 1.00 0.00 C ATOM 420 CE1 PHE A 30 -3.010 -0.753 -0.835 1.00 0.00 C ATOM 421 CE2 PHE A 30 -5.066 -1.165 -1.910 1.00 0.00 C ATOM 422 CZ PHE A 30 -4.221 -1.372 -0.864 1.00 0.00 C ATOM 0 H PHE A 30 -2.426 2.432 -6.083 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.258 0.174 -4.705 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.534 2.103 -3.672 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -3.959 1.625 -4.573 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.666 0.599 -1.875 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.354 -0.138 -3.801 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.339 -0.917 -0.004 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.028 -1.656 -1.933 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.512 -2.028 -0.057 1.00 0.00 H new ATOM 432 N GLU A 31 -3.226 -0.417 -7.066 1.00 0.00 N ATOM 433 CA GLU A 31 -3.953 -1.434 -7.806 1.00 0.00 C ATOM 434 C GLU A 31 -2.989 -2.262 -8.658 1.00 0.00 C ATOM 435 O GLU A 31 -3.305 -3.386 -9.043 1.00 0.00 O ATOM 436 CB GLU A 31 -5.049 -0.806 -8.670 1.00 0.00 C ATOM 437 CG GLU A 31 -6.193 -1.794 -8.908 1.00 0.00 C ATOM 438 CD GLU A 31 -7.551 -1.105 -8.762 1.00 0.00 C ATOM 439 OE1 GLU A 31 -7.619 0.133 -8.736 1.00 0.00 O ATOM 440 OE2 GLU A 31 -8.561 -1.903 -8.675 1.00 0.00 O ATOM 0 H GLU A 31 -2.965 0.403 -7.613 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.437 -2.099 -7.091 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.433 0.090 -8.182 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.629 -0.493 -9.626 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.105 -2.225 -9.905 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.121 -2.618 -8.198 1.00 0.00 H new ATOM 447 N ASP A 32 -1.833 -1.673 -8.927 1.00 0.00 N ATOM 448 CA ASP A 32 -0.821 -2.342 -9.727 1.00 0.00 C ATOM 449 C ASP A 32 0.062 -3.195 -8.814 1.00 0.00 C ATOM 450 O ASP A 32 0.994 -3.848 -9.280 1.00 0.00 O ATOM 451 CB ASP A 32 0.076 -1.328 -10.440 1.00 0.00 C ATOM 452 CG ASP A 32 -0.655 -0.361 -11.373 1.00 0.00 C ATOM 453 OD1 ASP A 32 -1.831 -0.032 -11.158 1.00 0.00 O ATOM 454 OD2 ASP A 32 0.042 0.065 -12.371 1.00 0.00 O ATOM 0 H ASP A 32 -1.575 -0.740 -8.605 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.329 -2.958 -10.469 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.612 -0.748 -9.689 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.824 -1.871 -11.018 1.00 0.00 H new ATOM 459 N LEU A 33 -0.264 -3.163 -7.530 1.00 0.00 N ATOM 460 CA LEU A 33 0.488 -3.926 -6.548 1.00 0.00 C ATOM 461 C LEU A 33 0.445 -5.410 -6.919 1.00 0.00 C ATOM 462 O LEU A 33 -0.542 -5.924 -7.441 1.00 0.00 O ATOM 463 CB LEU A 33 -0.021 -3.630 -5.136 1.00 0.00 C ATOM 464 CG LEU A 33 0.339 -2.257 -4.567 1.00 0.00 C ATOM 465 CD1 LEU A 33 -0.558 -1.903 -3.379 1.00 0.00 C ATOM 466 CD2 LEU A 33 1.824 -2.185 -4.206 1.00 0.00 C ATOM 0 H LEU A 33 -1.038 -2.621 -7.147 1.00 0.00 H new ATOM 0 HA LEU A 33 1.536 -3.626 -6.554 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.107 -3.728 -5.135 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.369 -4.394 -4.463 1.00 0.00 H new ATOM 0 HG LEU A 33 0.159 -1.509 -5.340 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.281 -0.922 -2.993 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.599 -1.885 -3.702 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.434 -2.649 -2.594 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.053 -1.198 -3.804 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.054 -2.944 -3.458 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.424 -2.361 -5.098 1.00 0.00 H new ATOM 478 N PRO A 34 1.555 -6.094 -6.635 1.00 0.00 N ATOM 479 CA PRO A 34 1.733 -7.506 -6.898 1.00 0.00 C ATOM 480 C PRO A 34 0.465 -8.259 -6.521 1.00 0.00 C ATOM 481 O PRO A 34 -0.379 -7.692 -5.829 1.00 0.00 O ATOM 482 CB PRO A 34 2.903 -7.926 -6.011 1.00 0.00 C ATOM 483 CG PRO A 34 3.720 -6.681 -5.904 1.00 0.00 C ATOM 484 CD PRO A 34 2.734 -5.522 -6.022 1.00 0.00 C ATOM 0 HA PRO A 34 1.930 -7.720 -7.948 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.563 -8.269 -5.034 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.472 -8.743 -6.456 1.00 0.00 H new ATOM 0 HG2 PRO A 34 4.254 -6.645 -4.954 1.00 0.00 H new ATOM 0 HG3 PRO A 34 4.470 -6.637 -6.693 1.00 0.00 H new ATOM 0 HD2 PRO A 34 2.504 -5.098 -5.044 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.144 -4.716 -6.631 1.00 0.00 H new ATOM 492 N ASP A 35 0.353 -9.499 -6.975 1.00 0.00 N ATOM 493 CA ASP A 35 -0.818 -10.304 -6.673 1.00 0.00 C ATOM 494 C ASP A 35 -0.505 -11.233 -5.499 1.00 0.00 C ATOM 495 O ASP A 35 -1.156 -12.263 -5.327 1.00 0.00 O ATOM 496 CB ASP A 35 -1.214 -11.171 -7.870 1.00 0.00 C ATOM 497 CG ASP A 35 -2.080 -10.470 -8.918 1.00 0.00 C ATOM 498 OD1 ASP A 35 -3.126 -9.876 -8.452 1.00 0.00 O ATOM 499 OD2 ASP A 35 -1.772 -10.491 -10.119 1.00 0.00 O ATOM 0 H ASP A 35 1.054 -9.966 -7.550 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.638 -9.628 -6.430 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.306 -11.533 -8.353 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.751 -12.046 -7.504 1.00 0.00 H new ATOM 504 N ASP A 36 0.491 -10.836 -4.721 1.00 0.00 N ATOM 505 CA ASP A 36 0.898 -11.620 -3.567 1.00 0.00 C ATOM 506 C ASP A 36 1.431 -10.684 -2.481 1.00 0.00 C ATOM 507 O ASP A 36 2.165 -11.112 -1.592 1.00 0.00 O ATOM 508 CB ASP A 36 2.014 -12.601 -3.934 1.00 0.00 C ATOM 509 CG ASP A 36 3.101 -12.031 -4.847 1.00 0.00 C ATOM 510 OD1 ASP A 36 3.878 -11.163 -4.294 1.00 0.00 O ATOM 511 OD2 ASP A 36 3.201 -12.398 -6.028 1.00 0.00 O ATOM 0 H ASP A 36 1.028 -9.981 -4.867 1.00 0.00 H new ATOM 0 HA ASP A 36 0.029 -12.176 -3.214 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.481 -12.956 -3.016 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.569 -13.468 -4.422 1.00 0.00 H new ATOM 516 N TRP A 37 1.039 -9.422 -2.588 1.00 0.00 N ATOM 517 CA TRP A 37 1.468 -8.422 -1.626 1.00 0.00 C ATOM 518 C TRP A 37 0.506 -8.465 -0.438 1.00 0.00 C ATOM 519 O TRP A 37 -0.688 -8.707 -0.610 1.00 0.00 O ATOM 520 CB TRP A 37 1.555 -7.039 -2.275 1.00 0.00 C ATOM 521 CG TRP A 37 2.190 -5.971 -1.383 1.00 0.00 C ATOM 522 CD1 TRP A 37 3.487 -5.649 -1.277 1.00 0.00 C ATOM 523 CD2 TRP A 37 1.500 -5.092 -0.469 1.00 0.00 C ATOM 524 NE1 TRP A 37 3.682 -4.631 -0.365 1.00 0.00 N ATOM 525 CE2 TRP A 37 2.436 -4.282 0.141 1.00 0.00 C ATOM 526 CE3 TRP A 37 0.131 -4.985 -0.168 1.00 0.00 C ATOM 527 CZ2 TRP A 37 2.104 -3.307 1.090 1.00 0.00 C ATOM 528 CZ3 TRP A 37 -0.184 -4.007 0.782 1.00 0.00 C ATOM 529 CH2 TRP A 37 0.746 -3.183 1.406 1.00 0.00 C ATOM 0 H TRP A 37 0.429 -9.070 -3.326 1.00 0.00 H new ATOM 0 HA TRP A 37 2.474 -8.639 -1.267 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.131 -7.117 -3.197 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.552 -6.716 -2.553 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.279 -6.126 -1.835 1.00 0.00 H new ATOM 0 HE1 TRP A 37 4.576 -4.212 -0.110 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.618 -5.608 -0.633 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.855 -2.684 1.553 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.223 -3.883 1.049 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.422 -2.451 2.131 1.00 0.00 H new ATOM 540 N ALA A 38 1.061 -8.228 0.742 1.00 0.00 N ATOM 541 CA ALA A 38 0.266 -8.237 1.958 1.00 0.00 C ATOM 542 C ALA A 38 0.904 -7.299 2.985 1.00 0.00 C ATOM 543 O ALA A 38 2.112 -7.071 2.957 1.00 0.00 O ATOM 544 CB ALA A 38 0.142 -9.671 2.476 1.00 0.00 C ATOM 0 H ALA A 38 2.052 -8.029 0.881 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.742 -7.874 1.761 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.454 -9.678 3.388 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.343 -10.290 1.721 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.135 -10.068 2.688 1.00 0.00 H new ATOM 550 N CYS A 39 0.062 -6.780 3.868 1.00 0.00 N ATOM 551 CA CYS A 39 0.528 -5.872 4.902 1.00 0.00 C ATOM 552 C CYS A 39 1.833 -6.427 5.476 1.00 0.00 C ATOM 553 O CYS A 39 1.847 -7.338 6.301 1.00 0.00 O ATOM 554 CB CYS A 39 -0.529 -5.661 5.987 1.00 0.00 C ATOM 555 SG CYS A 39 -0.057 -4.474 7.298 1.00 0.00 S ATOM 0 H CYS A 39 -0.940 -6.971 3.888 1.00 0.00 H new ATOM 0 HA CYS A 39 0.712 -4.888 4.470 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.449 -5.314 5.516 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.751 -6.622 6.450 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.128 -3.948 7.813 1.00 0.00 H new ATOM 560 N PRO A 40 2.944 -5.848 5.015 1.00 0.00 N ATOM 561 CA PRO A 40 4.284 -6.214 5.422 1.00 0.00 C ATOM 562 C PRO A 40 4.507 -5.803 6.870 1.00 0.00 C ATOM 563 O PRO A 40 5.581 -6.073 7.405 1.00 0.00 O ATOM 564 CB PRO A 40 5.204 -5.436 4.484 1.00 0.00 C ATOM 565 CG PRO A 40 4.332 -4.874 3.375 1.00 0.00 C ATOM 566 CD PRO A 40 2.964 -4.775 4.045 1.00 0.00 C ATOM 0 HA PRO A 40 4.468 -7.287 5.364 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.712 -4.634 5.019 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.977 -6.086 4.075 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.687 -3.902 3.033 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.311 -5.530 2.504 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.829 -3.806 4.525 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.159 -4.885 3.318 1.00 0.00 H new ATOM 574 N VAL A 41 3.510 -5.168 7.468 1.00 0.00 N ATOM 575 CA VAL A 41 3.622 -4.731 8.849 1.00 0.00 C ATOM 576 C VAL A 41 3.175 -5.864 9.776 1.00 0.00 C ATOM 577 O VAL A 41 3.967 -6.369 10.570 1.00 0.00 O ATOM 578 CB VAL A 41 2.825 -3.441 9.056 1.00 0.00 C ATOM 579 CG1 VAL A 41 3.003 -2.909 10.479 1.00 0.00 C ATOM 580 CG2 VAL A 41 3.218 -2.383 8.022 1.00 0.00 C ATOM 0 H VAL A 41 2.620 -4.946 7.021 1.00 0.00 H new ATOM 0 HA VAL A 41 4.659 -4.500 9.093 1.00 0.00 H new ATOM 0 HB VAL A 41 1.769 -3.673 8.915 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.426 -1.992 10.599 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.652 -3.655 11.193 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.057 -2.701 10.660 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.637 -1.476 8.191 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.280 -2.157 8.118 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.017 -2.761 7.020 1.00 0.00 H new ATOM 590 N CYS A 42 1.909 -6.229 9.643 1.00 0.00 N ATOM 591 CA CYS A 42 1.347 -7.293 10.459 1.00 0.00 C ATOM 592 C CYS A 42 1.162 -8.528 9.575 1.00 0.00 C ATOM 593 O CYS A 42 1.401 -9.652 10.015 1.00 0.00 O ATOM 594 CB CYS A 42 0.038 -6.865 11.124 1.00 0.00 C ATOM 595 SG CYS A 42 -1.291 -6.381 9.962 1.00 0.00 S ATOM 0 H CYS A 42 1.256 -5.807 8.983 1.00 0.00 H new ATOM 0 HA CYS A 42 2.030 -7.530 11.274 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.323 -7.685 11.745 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.242 -6.027 11.790 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.786 -5.675 8.994 1.00 0.00 H new ATOM 600 N GLY A 43 0.737 -8.279 8.346 1.00 0.00 N ATOM 601 CA GLY A 43 0.516 -9.357 7.397 1.00 0.00 C ATOM 602 C GLY A 43 -0.828 -9.193 6.684 1.00 0.00 C ATOM 603 O GLY A 43 -0.981 -9.611 5.537 1.00 0.00 O ATOM 0 H GLY A 43 0.539 -7.346 7.985 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.322 -9.371 6.663 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.542 -10.315 7.917 1.00 0.00 H new ATOM 607 N ALA A 44 -1.767 -8.584 7.393 1.00 0.00 N ATOM 608 CA ALA A 44 -3.093 -8.361 6.842 1.00 0.00 C ATOM 609 C ALA A 44 -3.003 -8.298 5.316 1.00 0.00 C ATOM 610 O ALA A 44 -2.115 -7.646 4.769 1.00 0.00 O ATOM 611 CB ALA A 44 -3.687 -7.085 7.444 1.00 0.00 C ATOM 0 H ALA A 44 -1.636 -8.238 8.344 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.759 -9.185 7.099 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.682 -6.917 7.031 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.757 -7.192 8.527 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.046 -6.237 7.203 1.00 0.00 H new ATOM 617 N SER A 45 -3.934 -8.986 4.672 1.00 0.00 N ATOM 618 CA SER A 45 -3.972 -9.016 3.220 1.00 0.00 C ATOM 619 C SER A 45 -4.154 -7.600 2.671 1.00 0.00 C ATOM 620 O SER A 45 -4.089 -6.627 3.420 1.00 0.00 O ATOM 621 CB SER A 45 -5.092 -9.929 2.716 1.00 0.00 C ATOM 622 OG SER A 45 -5.043 -11.218 3.322 1.00 0.00 O ATOM 0 H SER A 45 -4.668 -9.527 5.129 1.00 0.00 H new ATOM 0 HA SER A 45 -3.024 -9.418 2.862 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.057 -9.467 2.924 1.00 0.00 H new ATOM 0 HB3 SER A 45 -5.015 -10.034 1.634 1.00 0.00 H new ATOM 0 HG SER A 45 -5.775 -11.770 2.976 1.00 0.00 H new ATOM 628 N LYS A 46 -4.377 -7.529 1.367 1.00 0.00 N ATOM 629 CA LYS A 46 -4.569 -6.248 0.709 1.00 0.00 C ATOM 630 C LYS A 46 -6.060 -5.905 0.694 1.00 0.00 C ATOM 631 O LYS A 46 -6.557 -5.321 -0.267 1.00 0.00 O ATOM 632 CB LYS A 46 -3.927 -6.258 -0.680 1.00 0.00 C ATOM 633 CG LYS A 46 -3.619 -4.835 -1.152 1.00 0.00 C ATOM 634 CD LYS A 46 -2.705 -4.850 -2.379 1.00 0.00 C ATOM 635 CE LYS A 46 -3.519 -4.988 -3.667 1.00 0.00 C ATOM 636 NZ LYS A 46 -3.746 -6.415 -3.987 1.00 0.00 N ATOM 0 H LYS A 46 -4.429 -8.338 0.748 1.00 0.00 H new ATOM 0 HA LYS A 46 -4.065 -5.456 1.263 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.008 -6.844 -0.656 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.596 -6.744 -1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.548 -4.319 -1.393 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.143 -4.276 -0.346 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.119 -3.932 -2.412 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.999 -5.676 -2.301 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.476 -4.478 -3.556 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.993 -4.504 -4.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.245 -6.658 -4.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.388 -7.006 -3.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.764 -6.585 -4.111 1.00 0.00 H new ATOM 647 N ASP A 47 -6.731 -6.282 1.772 1.00 0.00 N ATOM 648 CA ASP A 47 -8.155 -6.022 1.896 1.00 0.00 C ATOM 649 C ASP A 47 -8.399 -5.099 3.092 1.00 0.00 C ATOM 650 O ASP A 47 -9.093 -4.090 2.971 1.00 0.00 O ATOM 651 CB ASP A 47 -8.934 -7.318 2.133 1.00 0.00 C ATOM 652 CG ASP A 47 -9.099 -8.208 0.900 1.00 0.00 C ATOM 653 OD1 ASP A 47 -8.434 -8.005 -0.128 1.00 0.00 O ATOM 654 OD2 ASP A 47 -9.964 -9.156 1.024 1.00 0.00 O ATOM 0 H ASP A 47 -6.315 -6.766 2.568 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.495 -5.561 0.968 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.429 -7.891 2.911 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -9.923 -7.065 2.515 1.00 0.00 H new ATOM 659 N ALA A 48 -7.814 -5.476 4.219 1.00 0.00 N ATOM 660 CA ALA A 48 -7.958 -4.695 5.435 1.00 0.00 C ATOM 661 C ALA A 48 -7.884 -3.206 5.091 1.00 0.00 C ATOM 662 O ALA A 48 -8.832 -2.461 5.336 1.00 0.00 O ATOM 663 CB ALA A 48 -6.886 -5.115 6.442 1.00 0.00 C ATOM 0 H ALA A 48 -7.239 -6.313 4.315 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.928 -4.879 5.897 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.994 -4.529 7.354 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.001 -6.174 6.675 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.898 -4.942 6.015 1.00 0.00 H new ATOM 669 N PHE A 49 -6.749 -2.817 4.530 1.00 0.00 N ATOM 670 CA PHE A 49 -6.539 -1.430 4.150 1.00 0.00 C ATOM 671 C PHE A 49 -7.835 -0.800 3.635 1.00 0.00 C ATOM 672 O PHE A 49 -8.678 -1.488 3.062 1.00 0.00 O ATOM 673 CB PHE A 49 -5.502 -1.426 3.025 1.00 0.00 C ATOM 674 CG PHE A 49 -4.088 -1.790 3.481 1.00 0.00 C ATOM 675 CD1 PHE A 49 -3.246 -0.819 3.926 1.00 0.00 C ATOM 676 CD2 PHE A 49 -3.672 -3.085 3.441 1.00 0.00 C ATOM 677 CE1 PHE A 49 -1.933 -1.156 4.350 1.00 0.00 C ATOM 678 CE2 PHE A 49 -2.359 -3.422 3.865 1.00 0.00 C ATOM 679 CZ PHE A 49 -1.518 -2.451 4.310 1.00 0.00 C ATOM 0 H PHE A 49 -5.965 -3.438 4.329 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.205 -0.855 5.013 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.816 -2.129 2.253 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.482 -0.437 2.567 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.576 0.209 3.957 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -4.340 -3.856 3.087 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -1.265 -0.385 4.704 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -2.029 -4.450 3.834 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.520 -2.708 4.632 1.00 0.00 H new ATOM 689 N GLU A 50 -7.952 0.501 3.858 1.00 0.00 N ATOM 690 CA GLU A 50 -9.131 1.231 3.424 1.00 0.00 C ATOM 691 C GLU A 50 -8.766 2.679 3.093 1.00 0.00 C ATOM 692 O GLU A 50 -8.249 3.402 3.943 1.00 0.00 O ATOM 693 CB GLU A 50 -10.234 1.172 4.483 1.00 0.00 C ATOM 694 CG GLU A 50 -9.698 1.584 5.856 1.00 0.00 C ATOM 695 CD GLU A 50 -10.844 1.904 6.818 1.00 0.00 C ATOM 696 OE1 GLU A 50 -11.445 2.985 6.728 1.00 0.00 O ATOM 697 OE2 GLU A 50 -11.104 0.983 7.683 1.00 0.00 O ATOM 0 H GLU A 50 -7.250 1.068 4.333 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.515 0.758 2.520 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.054 1.830 4.196 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.640 0.162 4.535 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.086 0.781 6.268 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -9.052 2.456 5.752 1.00 0.00 H new ATOM 704 N LYS A 51 -9.050 3.060 1.856 1.00 0.00 N ATOM 705 CA LYS A 51 -8.758 4.409 1.402 1.00 0.00 C ATOM 706 C LYS A 51 -9.195 5.409 2.475 1.00 0.00 C ATOM 707 O LYS A 51 -10.371 5.760 2.559 1.00 0.00 O ATOM 708 CB LYS A 51 -9.390 4.661 0.032 1.00 0.00 C ATOM 709 CG LYS A 51 -8.816 5.925 -0.612 1.00 0.00 C ATOM 710 CD LYS A 51 -9.934 6.860 -1.077 1.00 0.00 C ATOM 711 CE LYS A 51 -10.149 6.748 -2.588 1.00 0.00 C ATOM 712 NZ LYS A 51 -11.336 5.914 -2.881 1.00 0.00 N ATOM 0 H LYS A 51 -9.479 2.458 1.154 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.685 4.541 1.261 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.212 3.804 -0.618 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -10.470 4.761 0.139 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.177 6.444 0.103 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.189 5.652 -1.461 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.859 6.614 -0.555 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.685 7.889 -0.817 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -10.280 7.741 -3.017 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.266 6.312 -3.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.468 5.848 -3.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.197 4.961 -2.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.179 6.346 -2.451 1.00 0.00 H new ATOM 723 N GLN A 52 -8.224 5.839 3.268 1.00 0.00 N ATOM 724 CA GLN A 52 -8.494 6.791 4.332 1.00 0.00 C ATOM 725 C GLN A 52 -9.550 6.234 5.288 1.00 0.00 C ATOM 726 O GLN A 52 -10.117 6.973 6.091 1.00 0.00 O ATOM 727 CB GLN A 52 -8.930 8.142 3.760 1.00 0.00 C ATOM 728 CG GLN A 52 -7.928 9.240 4.123 1.00 0.00 C ATOM 729 CD GLN A 52 -8.112 10.468 3.229 1.00 0.00 C ATOM 730 OE1 GLN A 52 -7.769 10.472 2.058 1.00 0.00 O ATOM 731 NE2 GLN A 52 -8.670 11.506 3.844 1.00 0.00 N ATOM 732 OXT GLN A 52 -9.799 5.012 5.209 1.00 0.00 O ATOM 0 H GLN A 52 -7.250 5.546 3.195 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.573 6.950 4.893 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -9.019 8.070 2.676 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -9.916 8.403 4.145 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.057 9.524 5.168 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.912 8.859 4.019 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -8.933 11.435 4.827 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -8.835 12.373 3.333 1.00 0.00 H new