USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 436 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 24 THR OG1 : rot 180:sc= 0.0477 USER MOD Set 1.2: A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ -158:sc= -0.311 (180deg=-1.39!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 146:sc= -0.106 (180deg=-0.243) USER MOD Single : A 16 SER OG : rot 80:sc= 1.14 USER MOD Single : A 21 ASN : amide:sc= -0.271 X(o=-0.27,f=0) USER MOD Single : A 22 ASN : amide:sc= -1.95 X(o=-2,f=-2.3!) USER MOD Single : A 26 ASN : amide:sc= -0.335 X(o=-0.34,f=-0.15) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 170:sc= -0.844 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 1:sc= 0.486 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.0407 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 HIS : no HD1:sc= -0.0503 X(o=-0.05,f=-0.1) USER MOD Single : A 54 THR OG1 : rot 85:sc= 0.0516 USER MOD Single : A 62 THR OG1 : rot 113:sc= -2.57! USER MOD Single : A 67 SER OG : rot 180:sc= -0.909 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 7.647 -13.780 -1.907 1.00 0.00 N ATOM 2 CA ARG A 1 8.247 -12.548 -2.485 1.00 0.00 C ATOM 3 C ARG A 1 7.588 -11.299 -1.906 1.00 0.00 C ATOM 4 O ARG A 1 6.808 -10.626 -2.581 1.00 0.00 O ATOM 5 CB ARG A 1 8.079 -12.588 -4.010 1.00 0.00 C ATOM 6 CG ARG A 1 8.352 -13.955 -4.619 1.00 0.00 C ATOM 7 CD ARG A 1 9.844 -14.248 -4.688 1.00 0.00 C ATOM 8 NE ARG A 1 10.246 -15.282 -3.739 1.00 0.00 N ATOM 9 CZ ARG A 1 11.488 -15.754 -3.638 1.00 0.00 C ATOM 10 NH1 ARG A 1 12.448 -15.288 -4.427 1.00 0.00 N ATOM 11 NH2 ARG A 1 11.768 -16.695 -2.747 1.00 0.00 N ATOM 0 H1 ARG A 1 8.315 -14.571 -2.005 1.00 0.00 H new ATOM 0 H2 ARG A 1 7.439 -13.625 -0.900 1.00 0.00 H new ATOM 0 H3 ARG A 1 6.766 -14.007 -2.411 1.00 0.00 H new ATOM 0 HA ARG A 1 9.306 -12.508 -2.232 1.00 0.00 H new ATOM 0 HB2 ARG A 1 7.063 -12.283 -4.263 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.752 -11.858 -4.460 1.00 0.00 H new ATOM 0 HG2 ARG A 1 7.856 -14.724 -4.026 1.00 0.00 H new ATOM 0 HG3 ARG A 1 7.925 -14.000 -5.621 1.00 0.00 H new ATOM 0 HD2 ARG A 1 10.105 -14.563 -5.698 1.00 0.00 H new ATOM 0 HD3 ARG A 1 10.402 -13.334 -4.485 1.00 0.00 H new ATOM 0 HE ARG A 1 9.535 -15.666 -3.117 1.00 0.00 H new ATOM 0 HH11 ARG A 1 12.237 -14.565 -5.115 1.00 0.00 H new ATOM 0 HH12 ARG A 1 13.397 -15.653 -4.346 1.00 0.00 H new ATOM 0 HH21 ARG A 1 11.033 -17.057 -2.140 1.00 0.00 H new ATOM 0 HH22 ARG A 1 12.718 -17.057 -2.669 1.00 0.00 H new ATOM 27 N ASP A 2 7.904 -10.997 -0.649 1.00 0.00 N ATOM 28 CA ASP A 2 7.342 -9.831 0.032 1.00 0.00 C ATOM 29 C ASP A 2 7.446 -8.580 -0.836 1.00 0.00 C ATOM 30 O ASP A 2 8.061 -8.602 -1.902 1.00 0.00 O ATOM 31 CB ASP A 2 8.057 -9.601 1.365 1.00 0.00 C ATOM 32 CG ASP A 2 9.560 -9.489 1.205 1.00 0.00 C ATOM 33 OD1 ASP A 2 10.029 -8.431 0.733 1.00 0.00 O ATOM 34 OD2 ASP A 2 10.268 -10.457 1.552 1.00 0.00 O ATOM 0 H ASP A 2 8.548 -11.545 -0.079 1.00 0.00 H new ATOM 0 HA ASP A 2 6.287 -10.029 0.219 1.00 0.00 H new ATOM 0 HB2 ASP A 2 7.675 -8.690 1.826 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.827 -10.423 2.044 1.00 0.00 H new ATOM 39 N GLY A 3 6.834 -7.492 -0.376 1.00 0.00 N ATOM 40 CA GLY A 3 6.869 -6.254 -1.133 1.00 0.00 C ATOM 41 C GLY A 3 7.243 -5.049 -0.291 1.00 0.00 C ATOM 42 O GLY A 3 6.396 -4.477 0.407 1.00 0.00 O ATOM 0 H GLY A 3 6.317 -7.446 0.502 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.584 -6.355 -1.949 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.892 -6.084 -1.585 1.00 0.00 H new ATOM 46 N TYR A 4 8.515 -4.665 -0.378 1.00 0.00 N ATOM 47 CA TYR A 4 9.043 -3.517 0.360 1.00 0.00 C ATOM 48 C TYR A 4 9.654 -2.472 -0.571 1.00 0.00 C ATOM 49 O TYR A 4 9.418 -1.280 -0.392 1.00 0.00 O ATOM 50 CB TYR A 4 10.101 -3.950 1.380 1.00 0.00 C ATOM 51 CG TYR A 4 10.446 -2.885 2.411 1.00 0.00 C ATOM 52 CD1 TYR A 4 9.742 -1.683 2.479 1.00 0.00 C ATOM 53 CD2 TYR A 4 11.475 -3.089 3.321 1.00 0.00 C ATOM 54 CE1 TYR A 4 10.055 -0.723 3.423 1.00 0.00 C ATOM 55 CE2 TYR A 4 11.793 -2.132 4.267 1.00 0.00 C ATOM 56 CZ TYR A 4 11.081 -0.952 4.314 1.00 0.00 C ATOM 57 OH TYR A 4 11.395 0.000 5.256 1.00 0.00 O ATOM 0 H TYR A 4 9.207 -5.138 -0.959 1.00 0.00 H new ATOM 0 HA TYR A 4 8.195 -3.072 0.881 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.746 -4.841 1.899 1.00 0.00 H new ATOM 0 HB3 TYR A 4 11.009 -4.232 0.847 1.00 0.00 H new ATOM 0 HD1 TYR A 4 8.938 -1.499 1.782 1.00 0.00 H new ATOM 0 HD2 TYR A 4 12.037 -4.011 3.289 1.00 0.00 H new ATOM 0 HE1 TYR A 4 9.498 0.202 3.462 1.00 0.00 H new ATOM 0 HE2 TYR A 4 12.596 -2.308 4.967 1.00 0.00 H new ATOM 0 HH TYR A 4 12.141 -0.318 5.806 1.00 0.00 H new ATOM 67 N PRO A 5 10.440 -2.896 -1.579 1.00 0.00 N ATOM 68 CA PRO A 5 11.067 -1.978 -2.532 1.00 0.00 C ATOM 69 C PRO A 5 10.082 -0.921 -3.005 1.00 0.00 C ATOM 70 O PRO A 5 9.417 -1.076 -4.028 1.00 0.00 O ATOM 71 CB PRO A 5 11.483 -2.899 -3.677 1.00 0.00 C ATOM 72 CG PRO A 5 11.753 -4.203 -3.008 1.00 0.00 C ATOM 73 CD PRO A 5 10.766 -4.295 -1.875 1.00 0.00 C ATOM 0 HA PRO A 5 11.902 -1.422 -2.106 1.00 0.00 H new ATOM 0 HB2 PRO A 5 10.694 -2.989 -4.424 1.00 0.00 H new ATOM 0 HB3 PRO A 5 12.368 -2.523 -4.191 1.00 0.00 H new ATOM 0 HG2 PRO A 5 11.628 -5.033 -3.704 1.00 0.00 H new ATOM 0 HG3 PRO A 5 12.778 -4.248 -2.639 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.879 -4.860 -2.162 1.00 0.00 H new ATOM 0 HD3 PRO A 5 11.197 -4.797 -1.009 1.00 0.00 H new ATOM 81 N LEU A 6 9.983 0.143 -2.222 1.00 0.00 N ATOM 82 CA LEU A 6 9.067 1.238 -2.502 1.00 0.00 C ATOM 83 C LEU A 6 9.509 2.052 -3.720 1.00 0.00 C ATOM 84 O LEU A 6 9.622 3.273 -3.645 1.00 0.00 O ATOM 85 CB LEU A 6 8.938 2.135 -1.257 1.00 0.00 C ATOM 86 CG LEU A 6 10.246 2.466 -0.517 1.00 0.00 C ATOM 87 CD1 LEU A 6 10.574 1.389 0.511 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.402 2.655 -1.492 1.00 0.00 C ATOM 0 H LEU A 6 10.536 0.271 -1.374 1.00 0.00 H new ATOM 0 HA LEU A 6 8.091 0.815 -2.742 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.468 3.072 -1.557 1.00 0.00 H new ATOM 0 HB3 LEU A 6 8.261 1.650 -0.554 1.00 0.00 H new ATOM 0 HG LEU A 6 10.100 3.409 0.011 1.00 0.00 H new ATOM 0 HD11 LEU A 6 11.503 1.644 1.022 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.766 1.323 1.239 1.00 0.00 H new ATOM 0 HD13 LEU A 6 10.689 0.429 0.008 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.311 2.888 -0.938 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.550 1.738 -2.063 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.173 3.474 -2.173 1.00 0.00 H new ATOM 100 N ALA A 7 9.737 1.356 -4.844 1.00 0.00 N ATOM 101 CA ALA A 7 10.153 1.980 -6.108 1.00 0.00 C ATOM 102 C ALA A 7 10.748 3.376 -5.907 1.00 0.00 C ATOM 103 O ALA A 7 11.904 3.510 -5.504 1.00 0.00 O ATOM 104 CB ALA A 7 8.977 2.018 -7.076 1.00 0.00 C ATOM 0 H ALA A 7 9.638 0.342 -4.902 1.00 0.00 H new ATOM 0 HA ALA A 7 10.949 1.368 -6.533 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.291 2.481 -8.011 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.634 1.002 -7.272 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.164 2.598 -6.638 1.00 0.00 H new ATOM 110 N SER A 8 9.958 4.410 -6.186 1.00 0.00 N ATOM 111 CA SER A 8 10.418 5.783 -6.027 1.00 0.00 C ATOM 112 C SER A 8 10.788 6.056 -4.568 1.00 0.00 C ATOM 113 O SER A 8 11.113 5.132 -3.824 1.00 0.00 O ATOM 114 CB SER A 8 9.341 6.756 -6.516 1.00 0.00 C ATOM 115 OG SER A 8 9.804 7.519 -7.617 1.00 0.00 O ATOM 0 H SER A 8 8.999 4.322 -6.522 1.00 0.00 H new ATOM 0 HA SER A 8 11.313 5.931 -6.632 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.449 6.200 -6.804 1.00 0.00 H new ATOM 0 HB3 SER A 8 9.053 7.423 -5.703 1.00 0.00 H new ATOM 0 HG SER A 8 9.097 8.131 -7.911 1.00 0.00 H new ATOM 121 N ASN A 9 10.757 7.322 -4.159 1.00 0.00 N ATOM 122 CA ASN A 9 11.109 7.680 -2.788 1.00 0.00 C ATOM 123 C ASN A 9 9.899 7.644 -1.861 1.00 0.00 C ATOM 124 O ASN A 9 9.105 8.583 -1.821 1.00 0.00 O ATOM 125 CB ASN A 9 11.746 9.069 -2.744 1.00 0.00 C ATOM 126 CG ASN A 9 12.757 9.281 -3.855 1.00 0.00 C ATOM 127 OD1 ASN A 9 13.709 8.514 -3.999 1.00 0.00 O ATOM 128 ND2 ASN A 9 12.554 10.327 -4.649 1.00 0.00 N ATOM 0 H ASN A 9 10.494 8.110 -4.751 1.00 0.00 H new ATOM 0 HA ASN A 9 11.826 6.938 -2.437 1.00 0.00 H new ATOM 0 HB2 ASN A 9 10.965 9.826 -2.819 1.00 0.00 H new ATOM 0 HB3 ASN A 9 12.235 9.210 -1.780 1.00 0.00 H new ATOM 0 HD21 ASN A 9 13.201 10.520 -5.414 1.00 0.00 H new ATOM 0 HD22 ASN A 9 11.751 10.937 -4.494 1.00 0.00 H new ATOM 135 N GLY A 10 9.787 6.565 -1.095 1.00 0.00 N ATOM 136 CA GLY A 10 8.695 6.428 -0.151 1.00 0.00 C ATOM 137 C GLY A 10 7.328 6.344 -0.803 1.00 0.00 C ATOM 138 O GLY A 10 6.339 6.805 -0.231 1.00 0.00 O ATOM 0 H GLY A 10 10.437 5.779 -1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.856 5.533 0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.710 7.277 0.533 1.00 0.00 H new ATOM 142 N CYS A 11 7.257 5.745 -1.987 1.00 0.00 N ATOM 143 CA CYS A 11 5.980 5.600 -2.676 1.00 0.00 C ATOM 144 C CYS A 11 5.961 4.351 -3.558 1.00 0.00 C ATOM 145 O CYS A 11 6.745 4.227 -4.500 1.00 0.00 O ATOM 146 CB CYS A 11 5.648 6.844 -3.499 1.00 0.00 C ATOM 147 SG CYS A 11 6.603 7.026 -5.041 1.00 0.00 S ATOM 0 H CYS A 11 8.058 5.356 -2.485 1.00 0.00 H new ATOM 0 HA CYS A 11 5.212 5.485 -1.911 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.587 6.824 -3.747 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.815 7.726 -2.880 1.00 0.00 H new ATOM 152 N LYS A 12 5.057 3.429 -3.246 1.00 0.00 N ATOM 153 CA LYS A 12 4.924 2.190 -4.006 1.00 0.00 C ATOM 154 C LYS A 12 3.528 2.086 -4.606 1.00 0.00 C ATOM 155 O LYS A 12 3.349 2.181 -5.820 1.00 0.00 O ATOM 156 CB LYS A 12 5.192 0.980 -3.108 1.00 0.00 C ATOM 157 CG LYS A 12 5.865 -0.177 -3.828 1.00 0.00 C ATOM 158 CD LYS A 12 4.926 -1.364 -3.980 1.00 0.00 C ATOM 159 CE LYS A 12 5.647 -2.682 -3.749 1.00 0.00 C ATOM 160 NZ LYS A 12 5.303 -3.280 -2.429 1.00 0.00 N ATOM 0 H LYS A 12 4.402 3.516 -2.469 1.00 0.00 H new ATOM 0 HA LYS A 12 5.658 2.201 -4.812 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.819 1.291 -2.272 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.248 0.635 -2.687 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.200 0.151 -4.812 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.753 -0.483 -3.275 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.103 -1.270 -3.272 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.490 -1.358 -4.979 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.387 -3.382 -4.543 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.724 -2.521 -3.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.296 -4.317 -2.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.010 -2.992 -1.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.363 -2.949 -2.132 1.00 0.00 H new ATOM 174 N PHE A 13 2.543 1.901 -3.736 1.00 0.00 N ATOM 175 CA PHE A 13 1.154 1.795 -4.155 1.00 0.00 C ATOM 176 C PHE A 13 0.354 2.964 -3.587 1.00 0.00 C ATOM 177 O PHE A 13 0.934 3.955 -3.142 1.00 0.00 O ATOM 178 CB PHE A 13 0.566 0.458 -3.691 1.00 0.00 C ATOM 179 CG PHE A 13 0.494 -0.583 -4.773 1.00 0.00 C ATOM 180 CD1 PHE A 13 0.102 -0.243 -6.058 1.00 0.00 C ATOM 181 CD2 PHE A 13 0.822 -1.901 -4.504 1.00 0.00 C ATOM 182 CE1 PHE A 13 0.038 -1.199 -7.054 1.00 0.00 C ATOM 183 CE2 PHE A 13 0.760 -2.861 -5.496 1.00 0.00 C ATOM 184 CZ PHE A 13 0.368 -2.510 -6.772 1.00 0.00 C ATOM 0 H PHE A 13 2.684 1.821 -2.729 1.00 0.00 H new ATOM 0 HA PHE A 13 1.101 1.833 -5.243 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.169 0.073 -2.869 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.436 0.630 -3.298 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.157 0.781 -6.284 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.130 -2.182 -3.508 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.270 -0.921 -8.051 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.018 -3.886 -5.273 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.319 -3.259 -7.548 1.00 0.00 H new ATOM 194 N GLY A 14 -0.971 2.855 -3.601 1.00 0.00 N ATOM 195 CA GLY A 14 -1.799 3.927 -3.077 1.00 0.00 C ATOM 196 C GLY A 14 -1.523 4.221 -1.615 1.00 0.00 C ATOM 197 O GLY A 14 -0.384 4.126 -1.158 1.00 0.00 O ATOM 0 H GLY A 14 -1.483 2.050 -3.963 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.630 4.830 -3.663 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.849 3.661 -3.198 1.00 0.00 H new ATOM 201 N CYS A 15 -2.568 4.584 -0.875 1.00 0.00 N ATOM 202 CA CYS A 15 -2.428 4.898 0.546 1.00 0.00 C ATOM 203 C CYS A 15 -1.747 6.250 0.735 1.00 0.00 C ATOM 204 O CYS A 15 -0.661 6.489 0.206 1.00 0.00 O ATOM 205 CB CYS A 15 -1.631 3.805 1.264 1.00 0.00 C ATOM 206 SG CYS A 15 -2.050 3.606 3.027 1.00 0.00 S ATOM 0 H CYS A 15 -3.519 4.668 -1.234 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.426 4.946 0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.797 2.856 0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.568 4.031 1.179 1.00 0.00 H new ATOM 211 N SER A 16 -2.395 7.132 1.487 1.00 0.00 N ATOM 212 CA SER A 16 -1.858 8.464 1.746 1.00 0.00 C ATOM 213 C SER A 16 -2.791 9.249 2.661 1.00 0.00 C ATOM 214 O SER A 16 -3.658 9.987 2.191 1.00 0.00 O ATOM 215 CB SER A 16 -1.657 9.223 0.433 1.00 0.00 C ATOM 216 OG SER A 16 -1.188 10.539 0.670 1.00 0.00 O ATOM 0 H SER A 16 -3.296 6.949 1.930 1.00 0.00 H new ATOM 0 HA SER A 16 -0.893 8.352 2.241 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.945 8.687 -0.195 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.598 9.262 -0.115 1.00 0.00 H new ATOM 0 HG SER A 16 -0.224 10.516 0.845 1.00 0.00 H new ATOM 222 N GLY A 17 -2.612 9.084 3.968 1.00 0.00 N ATOM 223 CA GLY A 17 -3.448 9.783 4.930 1.00 0.00 C ATOM 224 C GLY A 17 -3.605 11.255 4.606 1.00 0.00 C ATOM 225 O GLY A 17 -4.674 11.695 4.184 1.00 0.00 O ATOM 0 H GLY A 17 -1.902 8.478 4.379 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.432 9.314 4.959 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.016 9.678 5.925 1.00 0.00 H new ATOM 229 N LEU A 18 -2.535 12.017 4.798 1.00 0.00 N ATOM 230 CA LEU A 18 -2.551 13.450 4.519 1.00 0.00 C ATOM 231 C LEU A 18 -2.412 13.720 3.020 1.00 0.00 C ATOM 232 O LEU A 18 -1.546 14.488 2.596 1.00 0.00 O ATOM 233 CB LEU A 18 -1.423 14.148 5.286 1.00 0.00 C ATOM 234 CG LEU A 18 -0.007 13.775 4.839 1.00 0.00 C ATOM 235 CD1 LEU A 18 0.934 14.959 5.009 1.00 0.00 C ATOM 236 CD2 LEU A 18 0.504 12.567 5.617 1.00 0.00 C ATOM 0 H LEU A 18 -1.643 11.667 5.147 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.510 13.850 4.849 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.548 15.226 5.184 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.526 13.914 6.346 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.040 13.510 3.782 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.936 14.676 4.687 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.580 15.794 4.405 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.960 15.255 6.058 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.512 12.319 5.283 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.521 12.801 6.682 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.155 11.717 5.443 1.00 0.00 H new ATOM 248 N GLY A 19 -3.266 13.089 2.218 1.00 0.00 N ATOM 249 CA GLY A 19 -3.209 13.281 0.781 1.00 0.00 C ATOM 250 C GLY A 19 -4.577 13.239 0.128 1.00 0.00 C ATOM 251 O GLY A 19 -5.597 13.420 0.793 1.00 0.00 O ATOM 0 H GLY A 19 -3.994 12.450 2.538 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.738 14.240 0.566 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.577 12.509 0.341 1.00 0.00 H new ATOM 255 N GLU A 20 -4.597 13.003 -1.181 1.00 0.00 N ATOM 256 CA GLU A 20 -5.845 12.940 -1.931 1.00 0.00 C ATOM 257 C GLU A 20 -6.486 11.560 -1.823 1.00 0.00 C ATOM 258 O GLU A 20 -5.980 10.680 -1.127 1.00 0.00 O ATOM 259 CB GLU A 20 -5.595 13.288 -3.401 1.00 0.00 C ATOM 260 CG GLU A 20 -6.177 14.629 -3.816 1.00 0.00 C ATOM 261 CD GLU A 20 -5.179 15.763 -3.685 1.00 0.00 C ATOM 262 OE1 GLU A 20 -3.963 15.499 -3.800 1.00 0.00 O ATOM 263 OE2 GLU A 20 -5.612 16.914 -3.469 1.00 0.00 O ATOM 0 H GLU A 20 -3.760 12.852 -1.744 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.533 13.668 -1.501 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.521 13.294 -3.587 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.022 12.506 -4.029 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.519 14.568 -4.849 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.052 14.847 -3.203 1.00 0.00 H new ATOM 270 N ASN A 21 -7.604 11.380 -2.519 1.00 0.00 N ATOM 271 CA ASN A 21 -8.324 10.113 -2.511 1.00 0.00 C ATOM 272 C ASN A 21 -7.694 9.122 -3.485 1.00 0.00 C ATOM 273 O ASN A 21 -8.109 9.021 -4.640 1.00 0.00 O ATOM 274 CB ASN A 21 -9.794 10.335 -2.870 1.00 0.00 C ATOM 275 CG ASN A 21 -10.656 10.590 -1.649 1.00 0.00 C ATOM 276 OD1 ASN A 21 -11.730 10.009 -1.501 1.00 0.00 O ATOM 277 ND2 ASN A 21 -10.187 11.464 -0.765 1.00 0.00 N ATOM 0 H ASN A 21 -8.033 12.101 -3.099 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.262 9.696 -1.506 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.875 11.182 -3.551 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -10.171 9.461 -3.401 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.723 11.676 0.076 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -9.291 11.923 -0.928 1.00 0.00 H new ATOM 284 N ASN A 22 -6.691 8.394 -3.009 1.00 0.00 N ATOM 285 CA ASN A 22 -6.000 7.408 -3.834 1.00 0.00 C ATOM 286 C ASN A 22 -6.041 6.022 -3.186 1.00 0.00 C ATOM 287 O ASN A 22 -5.004 5.383 -3.005 1.00 0.00 O ATOM 288 CB ASN A 22 -4.548 7.829 -4.065 1.00 0.00 C ATOM 289 CG ASN A 22 -4.406 9.316 -4.330 1.00 0.00 C ATOM 290 OD1 ASN A 22 -3.829 10.049 -3.527 1.00 0.00 O ATOM 291 ND2 ASN A 22 -4.935 9.769 -5.461 1.00 0.00 N ATOM 0 H ASN A 22 -6.337 8.467 -2.055 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.515 7.356 -4.793 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.953 7.561 -3.192 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.143 7.273 -4.910 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.872 10.760 -5.693 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.405 9.126 -6.098 1.00 0.00 H new ATOM 298 N PRO A 23 -7.243 5.535 -2.825 1.00 0.00 N ATOM 299 CA PRO A 23 -7.407 4.221 -2.196 1.00 0.00 C ATOM 300 C PRO A 23 -7.401 3.077 -3.208 1.00 0.00 C ATOM 301 O PRO A 23 -8.221 2.163 -3.125 1.00 0.00 O ATOM 302 CB PRO A 23 -8.779 4.339 -1.540 1.00 0.00 C ATOM 303 CG PRO A 23 -9.541 5.240 -2.448 1.00 0.00 C ATOM 304 CD PRO A 23 -8.538 6.226 -2.995 1.00 0.00 C ATOM 0 HA PRO A 23 -6.593 3.988 -1.509 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.261 3.366 -1.448 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.706 4.755 -0.535 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -10.012 4.675 -3.253 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.338 5.753 -1.910 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.734 6.458 -4.042 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.564 7.169 -2.449 1.00 0.00 H new ATOM 312 N THR A 24 -6.474 3.128 -4.160 1.00 0.00 N ATOM 313 CA THR A 24 -6.370 2.091 -5.181 1.00 0.00 C ATOM 314 C THR A 24 -5.618 0.873 -4.651 1.00 0.00 C ATOM 315 O THR A 24 -5.786 -0.237 -5.156 1.00 0.00 O ATOM 316 CB THR A 24 -5.668 2.639 -6.426 1.00 0.00 C ATOM 317 OG1 THR A 24 -5.617 4.054 -6.395 1.00 0.00 O ATOM 318 CG2 THR A 24 -6.342 2.232 -7.719 1.00 0.00 C ATOM 0 H THR A 24 -5.785 3.875 -4.246 1.00 0.00 H new ATOM 0 HA THR A 24 -7.380 1.780 -5.449 1.00 0.00 H new ATOM 0 HB THR A 24 -4.666 2.209 -6.404 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.163 4.383 -7.199 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.795 2.653 -8.563 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.351 1.145 -7.798 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.366 2.605 -7.728 1.00 0.00 H new ATOM 326 N CYS A 25 -4.786 1.087 -3.635 1.00 0.00 N ATOM 327 CA CYS A 25 -4.005 0.006 -3.040 1.00 0.00 C ATOM 328 C CYS A 25 -4.896 -1.171 -2.655 1.00 0.00 C ATOM 329 O CYS A 25 -4.649 -2.305 -3.063 1.00 0.00 O ATOM 330 CB CYS A 25 -3.252 0.514 -1.808 1.00 0.00 C ATOM 331 SG CYS A 25 -2.280 -0.767 -0.950 1.00 0.00 S ATOM 0 H CYS A 25 -4.635 2.000 -3.206 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.287 -0.338 -3.784 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.584 1.320 -2.111 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.970 0.941 -1.107 1.00 0.00 H new ATOM 336 N ASN A 26 -5.930 -0.895 -1.865 1.00 0.00 N ATOM 337 CA ASN A 26 -6.855 -1.933 -1.418 1.00 0.00 C ATOM 338 C ASN A 26 -7.275 -2.836 -2.576 1.00 0.00 C ATOM 339 O ASN A 26 -7.237 -4.061 -2.466 1.00 0.00 O ATOM 340 CB ASN A 26 -8.093 -1.299 -0.780 1.00 0.00 C ATOM 341 CG ASN A 26 -7.738 -0.251 0.257 1.00 0.00 C ATOM 342 OD1 ASN A 26 -7.474 -0.572 1.416 1.00 0.00 O ATOM 343 ND2 ASN A 26 -7.728 1.010 -0.157 1.00 0.00 N ATOM 0 H ASN A 26 -6.149 0.040 -1.521 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.339 -2.544 -0.677 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.706 -0.843 -1.558 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.697 -2.077 -0.314 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.495 1.759 0.495 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.953 1.230 -1.127 1.00 0.00 H new ATOM 350 N HIS A 27 -7.674 -2.222 -3.684 1.00 0.00 N ATOM 351 CA HIS A 27 -8.099 -2.970 -4.859 1.00 0.00 C ATOM 352 C HIS A 27 -6.908 -3.631 -5.548 1.00 0.00 C ATOM 353 O HIS A 27 -6.871 -4.850 -5.710 1.00 0.00 O ATOM 354 CB HIS A 27 -8.823 -2.048 -5.842 1.00 0.00 C ATOM 355 CG HIS A 27 -10.216 -1.699 -5.417 1.00 0.00 C ATOM 356 ND1 HIS A 27 -11.334 -2.026 -6.155 1.00 0.00 N ATOM 357 CD2 HIS A 27 -10.670 -1.047 -4.319 1.00 0.00 C ATOM 358 CE1 HIS A 27 -12.414 -1.591 -5.532 1.00 0.00 C ATOM 359 NE2 HIS A 27 -12.039 -0.994 -4.416 1.00 0.00 N ATOM 0 H HIS A 27 -7.712 -1.208 -3.792 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.784 -3.752 -4.531 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.247 -1.130 -5.959 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.859 -2.529 -6.820 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.068 -0.644 -3.518 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.431 -1.704 -5.877 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.665 -0.563 -3.736 1.00 0.00 H new ATOM 368 N VAL A 28 -5.938 -2.816 -5.955 1.00 0.00 N ATOM 369 CA VAL A 28 -4.746 -3.320 -6.633 1.00 0.00 C ATOM 370 C VAL A 28 -4.092 -4.457 -5.854 1.00 0.00 C ATOM 371 O VAL A 28 -3.988 -5.577 -6.351 1.00 0.00 O ATOM 372 CB VAL A 28 -3.708 -2.204 -6.859 1.00 0.00 C ATOM 373 CG1 VAL A 28 -2.598 -2.692 -7.776 1.00 0.00 C ATOM 374 CG2 VAL A 28 -4.372 -0.958 -7.428 1.00 0.00 C ATOM 0 H VAL A 28 -5.954 -1.804 -5.827 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.080 -3.698 -7.599 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.268 -1.941 -5.897 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.872 -1.893 -7.926 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.103 -3.551 -7.323 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.022 -2.983 -8.737 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.621 -0.183 -7.580 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.842 -1.199 -8.381 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.129 -0.598 -6.731 1.00 0.00 H new ATOM 384 N CYS A 29 -3.655 -4.168 -4.630 1.00 0.00 N ATOM 385 CA CYS A 29 -3.015 -5.180 -3.795 1.00 0.00 C ATOM 386 C CYS A 29 -3.898 -6.417 -3.672 1.00 0.00 C ATOM 387 O CYS A 29 -3.415 -7.545 -3.753 1.00 0.00 O ATOM 388 CB CYS A 29 -2.703 -4.618 -2.405 1.00 0.00 C ATOM 389 SG CYS A 29 -0.991 -4.029 -2.208 1.00 0.00 S ATOM 0 H CYS A 29 -3.732 -3.248 -4.197 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.079 -5.466 -4.274 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.386 -3.794 -2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.898 -5.390 -1.661 1.00 0.00 H new ATOM 394 N GLU A 30 -5.195 -6.198 -3.479 1.00 0.00 N ATOM 395 CA GLU A 30 -6.146 -7.297 -3.349 1.00 0.00 C ATOM 396 C GLU A 30 -6.499 -7.898 -4.711 1.00 0.00 C ATOM 397 O GLU A 30 -7.272 -8.852 -4.792 1.00 0.00 O ATOM 398 CB GLU A 30 -7.418 -6.815 -2.650 1.00 0.00 C ATOM 399 CG GLU A 30 -8.298 -7.944 -2.139 1.00 0.00 C ATOM 400 CD GLU A 30 -9.777 -7.645 -2.290 1.00 0.00 C ATOM 401 OE1 GLU A 30 -10.324 -7.894 -3.384 1.00 0.00 O ATOM 402 OE2 GLU A 30 -10.387 -7.162 -1.313 1.00 0.00 O ATOM 0 H GLU A 30 -5.612 -5.270 -3.409 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.674 -8.074 -2.748 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.142 -6.174 -1.813 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.994 -6.203 -3.344 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.059 -8.859 -2.680 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.074 -8.127 -1.088 1.00 0.00 H new ATOM 409 N LYS A 31 -5.938 -7.335 -5.779 1.00 0.00 N ATOM 410 CA LYS A 31 -6.208 -7.820 -7.128 1.00 0.00 C ATOM 411 C LYS A 31 -5.182 -8.864 -7.566 1.00 0.00 C ATOM 412 O LYS A 31 -5.522 -10.025 -7.791 1.00 0.00 O ATOM 413 CB LYS A 31 -6.216 -6.654 -8.120 1.00 0.00 C ATOM 414 CG LYS A 31 -7.474 -6.587 -8.972 1.00 0.00 C ATOM 415 CD LYS A 31 -7.142 -6.401 -10.444 1.00 0.00 C ATOM 416 CE LYS A 31 -6.700 -4.976 -10.738 1.00 0.00 C ATOM 417 NZ LYS A 31 -6.099 -4.849 -12.095 1.00 0.00 N ATOM 0 H LYS A 31 -5.295 -6.544 -5.735 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.190 -8.294 -7.117 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.110 -5.719 -7.570 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.348 -6.739 -8.774 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.052 -7.502 -8.841 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.101 -5.762 -8.633 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.352 -7.095 -10.731 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -8.015 -6.645 -11.049 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.556 -4.306 -10.656 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.975 -4.659 -9.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.811 -3.863 -12.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.267 -5.469 -12.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.799 -5.127 -12.812 1.00 0.00 H new ATOM 431 N LYS A 32 -3.930 -8.438 -7.708 1.00 0.00 N ATOM 432 CA LYS A 32 -2.865 -9.338 -8.146 1.00 0.00 C ATOM 433 C LYS A 32 -2.030 -9.851 -6.979 1.00 0.00 C ATOM 434 O LYS A 32 -1.566 -10.991 -6.995 1.00 0.00 O ATOM 435 CB LYS A 32 -1.961 -8.627 -9.151 1.00 0.00 C ATOM 436 CG LYS A 32 -1.176 -7.477 -8.542 1.00 0.00 C ATOM 437 CD LYS A 32 -0.793 -6.444 -9.589 1.00 0.00 C ATOM 438 CE LYS A 32 -1.941 -5.488 -9.874 1.00 0.00 C ATOM 439 NZ LYS A 32 -1.487 -4.280 -10.616 1.00 0.00 N ATOM 0 H LYS A 32 -3.628 -7.481 -7.527 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.340 -10.199 -8.617 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.264 -9.349 -9.577 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.569 -8.248 -9.972 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.771 -7.002 -7.762 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.275 -7.863 -8.065 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.075 -5.880 -9.246 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.501 -6.949 -10.510 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.707 -6.003 -10.454 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.402 -5.185 -8.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.299 -3.654 -10.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.775 -3.774 -10.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.070 -4.567 -11.524 1.00 0.00 H new ATOM 453 N ALA A 33 -1.842 -9.016 -5.967 1.00 0.00 N ATOM 454 CA ALA A 33 -1.061 -9.409 -4.803 1.00 0.00 C ATOM 455 C ALA A 33 -1.978 -9.874 -3.680 1.00 0.00 C ATOM 456 O ALA A 33 -1.544 -10.056 -2.542 1.00 0.00 O ATOM 457 CB ALA A 33 -0.186 -8.256 -4.335 1.00 0.00 C ATOM 0 H ALA A 33 -2.217 -8.068 -5.928 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.413 -10.239 -5.085 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.391 -8.567 -3.464 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.494 -7.967 -5.136 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.815 -7.407 -4.069 1.00 0.00 H new ATOM 463 N GLY A 34 -3.251 -10.071 -4.016 1.00 0.00 N ATOM 464 CA GLY A 34 -4.226 -10.518 -3.045 1.00 0.00 C ATOM 465 C GLY A 34 -4.187 -9.713 -1.756 1.00 0.00 C ATOM 466 O GLY A 34 -3.405 -8.772 -1.626 1.00 0.00 O ATOM 0 H GLY A 34 -3.623 -9.926 -4.954 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.223 -10.450 -3.480 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.049 -11.569 -2.817 1.00 0.00 H new ATOM 470 N SER A 35 -5.034 -10.083 -0.803 1.00 0.00 N ATOM 471 CA SER A 35 -5.090 -9.388 0.478 1.00 0.00 C ATOM 472 C SER A 35 -4.617 -10.293 1.610 1.00 0.00 C ATOM 473 O SER A 35 -5.273 -11.280 1.944 1.00 0.00 O ATOM 474 CB SER A 35 -6.515 -8.905 0.760 1.00 0.00 C ATOM 475 OG SER A 35 -7.472 -9.810 0.236 1.00 0.00 O ATOM 0 H SER A 35 -5.690 -10.859 -0.892 1.00 0.00 H new ATOM 0 HA SER A 35 -4.425 -8.526 0.423 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.661 -8.799 1.835 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.662 -7.919 0.319 1.00 0.00 H new ATOM 0 HG SER A 35 -8.364 -9.570 0.564 1.00 0.00 H new ATOM 481 N ASP A 36 -3.473 -9.953 2.197 1.00 0.00 N ATOM 482 CA ASP A 36 -2.917 -10.743 3.292 1.00 0.00 C ATOM 483 C ASP A 36 -1.824 -9.976 4.031 1.00 0.00 C ATOM 484 O ASP A 36 -2.003 -9.582 5.184 1.00 0.00 O ATOM 485 CB ASP A 36 -2.362 -12.074 2.771 1.00 0.00 C ATOM 486 CG ASP A 36 -1.789 -11.966 1.370 1.00 0.00 C ATOM 487 OD1 ASP A 36 -2.580 -11.829 0.413 1.00 0.00 O ATOM 488 OD2 ASP A 36 -0.548 -12.018 1.230 1.00 0.00 O ATOM 0 H ASP A 36 -2.915 -9.140 1.935 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.726 -10.947 3.994 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.586 -12.429 3.449 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -3.156 -12.820 2.777 1.00 0.00 H new ATOM 493 N TYR A 37 -0.688 -9.774 3.369 1.00 0.00 N ATOM 494 CA TYR A 37 0.431 -9.063 3.976 1.00 0.00 C ATOM 495 C TYR A 37 0.577 -7.656 3.401 1.00 0.00 C ATOM 496 O TYR A 37 0.837 -7.482 2.206 1.00 0.00 O ATOM 497 CB TYR A 37 1.727 -9.849 3.775 1.00 0.00 C ATOM 498 CG TYR A 37 1.970 -10.896 4.839 1.00 0.00 C ATOM 499 CD1 TYR A 37 1.459 -12.182 4.703 1.00 0.00 C ATOM 500 CD2 TYR A 37 2.707 -10.601 5.978 1.00 0.00 C ATOM 501 CE1 TYR A 37 1.677 -13.142 5.672 1.00 0.00 C ATOM 502 CE2 TYR A 37 2.929 -11.556 6.952 1.00 0.00 C ATOM 503 CZ TYR A 37 2.413 -12.824 6.795 1.00 0.00 C ATOM 504 OH TYR A 37 2.631 -13.778 7.762 1.00 0.00 O ATOM 0 H TYR A 37 -0.519 -10.092 2.415 1.00 0.00 H new ATOM 0 HA TYR A 37 0.228 -8.970 5.043 1.00 0.00 H new ATOM 0 HB2 TYR A 37 1.701 -10.334 2.799 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.566 -9.153 3.763 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.882 -12.434 3.825 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.114 -9.609 6.105 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.273 -14.136 5.551 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.504 -11.310 7.832 1.00 0.00 H new ATOM 0 HH TYR A 37 3.168 -13.393 8.486 1.00 0.00 H new ATOM 514 N GLY A 38 0.414 -6.656 4.264 1.00 0.00 N ATOM 515 CA GLY A 38 0.532 -5.272 3.843 1.00 0.00 C ATOM 516 C GLY A 38 0.945 -4.356 4.983 1.00 0.00 C ATOM 517 O GLY A 38 1.084 -4.800 6.122 1.00 0.00 O ATOM 0 H GLY A 38 0.201 -6.782 5.253 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.264 -5.200 3.039 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.422 -4.935 3.437 1.00 0.00 H new ATOM 521 N TYR A 39 1.144 -3.078 4.675 1.00 0.00 N ATOM 522 CA TYR A 39 1.546 -2.099 5.685 1.00 0.00 C ATOM 523 C TYR A 39 1.463 -0.679 5.122 1.00 0.00 C ATOM 524 O TYR A 39 1.931 -0.411 4.018 1.00 0.00 O ATOM 525 CB TYR A 39 2.967 -2.419 6.184 1.00 0.00 C ATOM 526 CG TYR A 39 3.830 -1.208 6.493 1.00 0.00 C ATOM 527 CD1 TYR A 39 3.489 -0.324 7.509 1.00 0.00 C ATOM 528 CD2 TYR A 39 4.989 -0.956 5.768 1.00 0.00 C ATOM 529 CE1 TYR A 39 4.278 0.775 7.792 1.00 0.00 C ATOM 530 CE2 TYR A 39 5.783 0.138 6.045 1.00 0.00 C ATOM 531 CZ TYR A 39 5.425 1.001 7.057 1.00 0.00 C ATOM 532 OH TYR A 39 6.215 2.092 7.339 1.00 0.00 O ATOM 0 H TYR A 39 1.034 -2.694 3.736 1.00 0.00 H new ATOM 0 HA TYR A 39 0.862 -2.158 6.531 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.890 -3.030 7.083 1.00 0.00 H new ATOM 0 HB3 TYR A 39 3.472 -3.023 5.430 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.593 -0.498 8.087 1.00 0.00 H new ATOM 0 HD2 TYR A 39 5.273 -1.629 4.973 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.999 1.454 8.584 1.00 0.00 H new ATOM 0 HE2 TYR A 39 6.680 0.317 5.471 1.00 0.00 H new ATOM 0 HH TYR A 39 5.832 2.587 8.093 1.00 0.00 H new ATOM 542 N CYS A 40 0.857 0.225 5.883 1.00 0.00 N ATOM 543 CA CYS A 40 0.711 1.611 5.448 1.00 0.00 C ATOM 544 C CYS A 40 1.313 2.577 6.461 1.00 0.00 C ATOM 545 O CYS A 40 1.036 2.493 7.658 1.00 0.00 O ATOM 546 CB CYS A 40 -0.767 1.944 5.224 1.00 0.00 C ATOM 547 SG CYS A 40 -1.315 1.771 3.494 1.00 0.00 S ATOM 0 H CYS A 40 0.460 0.025 6.801 1.00 0.00 H new ATOM 0 HA CYS A 40 1.252 1.724 4.508 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.374 1.293 5.853 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.952 2.967 5.552 1.00 0.00 H new ATOM 552 N TYR A 41 2.135 3.500 5.969 1.00 0.00 N ATOM 553 CA TYR A 41 2.774 4.494 6.823 1.00 0.00 C ATOM 554 C TYR A 41 2.516 5.901 6.290 1.00 0.00 C ATOM 555 O TYR A 41 1.664 6.624 6.806 1.00 0.00 O ATOM 556 CB TYR A 41 4.281 4.227 6.919 1.00 0.00 C ATOM 557 CG TYR A 41 4.836 4.383 8.316 1.00 0.00 C ATOM 558 CD1 TYR A 41 4.209 3.791 9.405 1.00 0.00 C ATOM 559 CD2 TYR A 41 5.987 5.125 8.546 1.00 0.00 C ATOM 560 CE1 TYR A 41 4.714 3.933 10.684 1.00 0.00 C ATOM 561 CE2 TYR A 41 6.499 5.272 9.821 1.00 0.00 C ATOM 562 CZ TYR A 41 5.858 4.674 10.886 1.00 0.00 C ATOM 563 OH TYR A 41 6.365 4.819 12.158 1.00 0.00 O ATOM 0 H TYR A 41 2.374 3.579 4.981 1.00 0.00 H new ATOM 0 HA TYR A 41 2.344 4.419 7.822 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.485 3.216 6.567 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.806 4.910 6.250 1.00 0.00 H new ATOM 0 HD1 TYR A 41 3.312 3.210 9.250 1.00 0.00 H new ATOM 0 HD2 TYR A 41 6.491 5.595 7.714 1.00 0.00 H new ATOM 0 HE1 TYR A 41 4.215 3.466 11.520 1.00 0.00 H new ATOM 0 HE2 TYR A 41 7.396 5.852 9.983 1.00 0.00 H new ATOM 0 HH TYR A 41 7.175 5.370 12.126 1.00 0.00 H new ATOM 573 N ALA A 42 3.250 6.278 5.247 1.00 0.00 N ATOM 574 CA ALA A 42 3.094 7.590 4.634 1.00 0.00 C ATOM 575 C ALA A 42 2.174 7.500 3.410 1.00 0.00 C ATOM 576 O ALA A 42 1.108 6.887 3.479 1.00 0.00 O ATOM 577 CB ALA A 42 4.462 8.155 4.272 1.00 0.00 C ATOM 0 H ALA A 42 3.960 5.691 4.809 1.00 0.00 H new ATOM 0 HA ALA A 42 2.626 8.271 5.345 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.341 9.136 3.814 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.067 8.248 5.174 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.958 7.485 3.569 1.00 0.00 H new ATOM 583 N TRP A 43 2.583 8.095 2.287 1.00 0.00 N ATOM 584 CA TRP A 43 1.783 8.052 1.068 1.00 0.00 C ATOM 585 C TRP A 43 2.051 6.767 0.284 1.00 0.00 C ATOM 586 O TRP A 43 1.618 6.628 -0.861 1.00 0.00 O ATOM 587 CB TRP A 43 2.086 9.263 0.179 1.00 0.00 C ATOM 588 CG TRP A 43 1.974 10.584 0.882 1.00 0.00 C ATOM 589 CD1 TRP A 43 1.735 10.798 2.211 1.00 0.00 C ATOM 590 CD2 TRP A 43 2.094 11.881 0.284 1.00 0.00 C ATOM 591 NE1 TRP A 43 1.710 12.145 2.475 1.00 0.00 N ATOM 592 CE2 TRP A 43 1.924 12.831 1.308 1.00 0.00 C ATOM 593 CE3 TRP A 43 2.332 12.329 -1.018 1.00 0.00 C ATOM 594 CZ2 TRP A 43 1.985 14.201 1.070 1.00 0.00 C ATOM 595 CZ3 TRP A 43 2.391 13.690 -1.254 1.00 0.00 C ATOM 596 CH2 TRP A 43 2.219 14.612 -0.214 1.00 0.00 C ATOM 0 H TRP A 43 3.460 8.609 2.200 1.00 0.00 H new ATOM 0 HA TRP A 43 0.733 8.076 1.361 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.094 9.162 -0.223 1.00 0.00 H new ATOM 0 HB3 TRP A 43 1.403 9.257 -0.670 1.00 0.00 H new ATOM 0 HD1 TRP A 43 1.587 10.021 2.946 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.557 12.567 3.391 1.00 0.00 H new ATOM 0 HE3 TRP A 43 2.467 11.625 -1.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 1.852 14.914 1.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.573 14.048 -2.257 1.00 0.00 H new ATOM 0 HH2 TRP A 43 2.272 15.669 -0.430 1.00 0.00 H new ATOM 607 N THR A 44 2.772 5.832 0.900 1.00 0.00 N ATOM 608 CA THR A 44 3.102 4.568 0.255 1.00 0.00 C ATOM 609 C THR A 44 2.289 3.422 0.838 1.00 0.00 C ATOM 610 O THR A 44 1.857 3.473 1.990 1.00 0.00 O ATOM 611 CB THR A 44 4.593 4.268 0.423 1.00 0.00 C ATOM 612 OG1 THR A 44 4.881 2.927 0.067 1.00 0.00 O ATOM 613 CG2 THR A 44 5.089 4.482 1.836 1.00 0.00 C ATOM 0 H THR A 44 3.138 5.929 1.847 1.00 0.00 H new ATOM 0 HA THR A 44 2.860 4.661 -0.804 1.00 0.00 H new ATOM 0 HB THR A 44 5.104 4.969 -0.237 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.840 2.757 0.180 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.153 4.252 1.887 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.928 5.521 2.125 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.543 3.828 2.516 1.00 0.00 H new ATOM 621 N CYS A 45 2.100 2.380 0.037 1.00 0.00 N ATOM 622 CA CYS A 45 1.358 1.208 0.471 1.00 0.00 C ATOM 623 C CYS A 45 2.243 -0.031 0.400 1.00 0.00 C ATOM 624 O CYS A 45 2.746 -0.388 -0.666 1.00 0.00 O ATOM 625 CB CYS A 45 0.110 1.010 -0.391 1.00 0.00 C ATOM 626 SG CYS A 45 -1.294 0.260 0.496 1.00 0.00 S ATOM 0 H CYS A 45 2.452 2.325 -0.919 1.00 0.00 H new ATOM 0 HA CYS A 45 1.045 1.362 1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.200 1.976 -0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.366 0.380 -1.243 1.00 0.00 H new ATOM 631 N TYR A 46 2.430 -0.679 1.540 1.00 0.00 N ATOM 632 CA TYR A 46 3.257 -1.876 1.612 1.00 0.00 C ATOM 633 C TYR A 46 2.439 -3.103 1.253 1.00 0.00 C ATOM 634 O TYR A 46 1.225 -3.124 1.459 1.00 0.00 O ATOM 635 CB TYR A 46 3.826 -2.034 3.016 1.00 0.00 C ATOM 636 CG TYR A 46 4.889 -3.094 3.114 1.00 0.00 C ATOM 637 CD1 TYR A 46 6.212 -2.783 2.868 1.00 0.00 C ATOM 638 CD2 TYR A 46 4.571 -4.403 3.455 1.00 0.00 C ATOM 639 CE1 TYR A 46 7.195 -3.740 2.954 1.00 0.00 C ATOM 640 CE2 TYR A 46 5.552 -5.372 3.545 1.00 0.00 C ATOM 641 CZ TYR A 46 6.864 -5.035 3.293 1.00 0.00 C ATOM 642 OH TYR A 46 7.848 -5.994 3.380 1.00 0.00 O ATOM 0 H TYR A 46 2.020 -0.396 2.430 1.00 0.00 H new ATOM 0 HA TYR A 46 4.077 -1.775 0.901 1.00 0.00 H new ATOM 0 HB2 TYR A 46 4.243 -1.081 3.340 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.016 -2.278 3.703 1.00 0.00 H new ATOM 0 HD1 TYR A 46 6.479 -1.770 2.604 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.542 -4.667 3.652 1.00 0.00 H new ATOM 0 HE1 TYR A 46 8.224 -3.478 2.757 1.00 0.00 H new ATOM 0 HE2 TYR A 46 5.292 -6.386 3.811 1.00 0.00 H new ATOM 0 HH TYR A 46 7.447 -6.852 3.630 1.00 0.00 H new ATOM 652 N CYS A 47 3.092 -4.127 0.709 1.00 0.00 N ATOM 653 CA CYS A 47 2.368 -5.332 0.328 1.00 0.00 C ATOM 654 C CYS A 47 3.305 -6.514 0.122 1.00 0.00 C ATOM 655 O CYS A 47 4.521 -6.353 0.063 1.00 0.00 O ATOM 656 CB CYS A 47 1.571 -5.067 -0.953 1.00 0.00 C ATOM 657 SG CYS A 47 -0.233 -5.223 -0.751 1.00 0.00 S ATOM 0 H CYS A 47 4.095 -4.147 0.526 1.00 0.00 H new ATOM 0 HA CYS A 47 1.689 -5.589 1.141 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.801 -4.063 -1.310 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.901 -5.763 -1.724 1.00 0.00 H new ATOM 662 N GLU A 48 2.722 -7.701 0.009 1.00 0.00 N ATOM 663 CA GLU A 48 3.495 -8.918 -0.204 1.00 0.00 C ATOM 664 C GLU A 48 3.215 -9.485 -1.593 1.00 0.00 C ATOM 665 O GLU A 48 2.065 -9.547 -2.026 1.00 0.00 O ATOM 666 CB GLU A 48 3.159 -9.959 0.865 1.00 0.00 C ATOM 667 CG GLU A 48 4.079 -11.169 0.846 1.00 0.00 C ATOM 668 CD GLU A 48 3.434 -12.401 1.453 1.00 0.00 C ATOM 669 OE1 GLU A 48 2.554 -12.995 0.795 1.00 0.00 O ATOM 670 OE2 GLU A 48 3.810 -12.771 2.584 1.00 0.00 O ATOM 0 H GLU A 48 1.714 -7.847 0.061 1.00 0.00 H new ATOM 0 HA GLU A 48 4.554 -8.672 -0.130 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.211 -9.489 1.847 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.131 -10.293 0.725 1.00 0.00 H new ATOM 0 HG2 GLU A 48 4.369 -11.384 -0.182 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.993 -10.935 1.392 1.00 0.00 H new ATOM 677 N HIS A 49 4.274 -9.889 -2.291 1.00 0.00 N ATOM 678 CA HIS A 49 4.141 -10.444 -3.637 1.00 0.00 C ATOM 679 C HIS A 49 3.861 -9.339 -4.652 1.00 0.00 C ATOM 680 O HIS A 49 3.140 -9.546 -5.628 1.00 0.00 O ATOM 681 CB HIS A 49 3.025 -11.492 -3.684 1.00 0.00 C ATOM 682 CG HIS A 49 3.355 -12.680 -4.535 1.00 0.00 C ATOM 683 ND1 HIS A 49 4.144 -12.601 -5.663 1.00 0.00 N ATOM 684 CD2 HIS A 49 2.999 -13.981 -4.418 1.00 0.00 C ATOM 685 CE1 HIS A 49 4.258 -13.802 -6.203 1.00 0.00 C ATOM 686 NE2 HIS A 49 3.572 -14.656 -5.467 1.00 0.00 N ATOM 0 H HIS A 49 5.233 -9.843 -1.948 1.00 0.00 H new ATOM 0 HA HIS A 49 5.084 -10.926 -3.895 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.812 -11.830 -2.670 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.115 -11.026 -4.062 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.379 -14.408 -3.643 1.00 0.00 H new ATOM 0 HE1 HIS A 49 4.817 -14.043 -7.095 1.00 0.00 H new ATOM 0 HE2 HIS A 49 3.482 -15.656 -5.648 1.00 0.00 H new ATOM 695 N VAL A 50 4.439 -8.164 -4.414 1.00 0.00 N ATOM 696 CA VAL A 50 4.255 -7.025 -5.307 1.00 0.00 C ATOM 697 C VAL A 50 5.593 -6.514 -5.822 1.00 0.00 C ATOM 698 O VAL A 50 5.747 -6.220 -7.006 1.00 0.00 O ATOM 699 CB VAL A 50 3.504 -5.874 -4.606 1.00 0.00 C ATOM 700 CG1 VAL A 50 3.372 -4.666 -5.525 1.00 0.00 C ATOM 701 CG2 VAL A 50 2.135 -6.343 -4.140 1.00 0.00 C ATOM 0 H VAL A 50 5.038 -7.977 -3.610 1.00 0.00 H new ATOM 0 HA VAL A 50 3.656 -7.373 -6.148 1.00 0.00 H new ATOM 0 HB VAL A 50 4.084 -5.570 -3.735 1.00 0.00 H new ATOM 0 HG11 VAL A 50 2.839 -3.870 -5.005 1.00 0.00 H new ATOM 0 HG12 VAL A 50 4.364 -4.314 -5.808 1.00 0.00 H new ATOM 0 HG13 VAL A 50 2.819 -4.949 -6.420 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.617 -5.520 -3.647 1.00 0.00 H new ATOM 0 HG22 VAL A 50 1.553 -6.676 -4.999 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.253 -7.169 -3.439 1.00 0.00 H new ATOM 711 N ALA A 51 6.551 -6.412 -4.921 1.00 0.00 N ATOM 712 CA ALA A 51 7.884 -5.936 -5.268 1.00 0.00 C ATOM 713 C ALA A 51 8.556 -6.872 -6.263 1.00 0.00 C ATOM 714 O ALA A 51 9.377 -6.449 -7.076 1.00 0.00 O ATOM 715 CB ALA A 51 8.737 -5.800 -4.020 1.00 0.00 C ATOM 0 H ALA A 51 6.434 -6.653 -3.937 1.00 0.00 H new ATOM 0 HA ALA A 51 7.782 -4.957 -5.736 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.730 -5.444 -4.295 1.00 0.00 H new ATOM 0 HB2 ALA A 51 8.272 -5.089 -3.337 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.822 -6.770 -3.530 1.00 0.00 H new ATOM 721 N GLU A 52 8.201 -8.149 -6.188 1.00 0.00 N ATOM 722 CA GLU A 52 8.763 -9.156 -7.074 1.00 0.00 C ATOM 723 C GLU A 52 8.310 -8.937 -8.517 1.00 0.00 C ATOM 724 O GLU A 52 8.108 -7.801 -8.946 1.00 0.00 O ATOM 725 CB GLU A 52 8.372 -10.553 -6.586 1.00 0.00 C ATOM 726 CG GLU A 52 9.475 -11.586 -6.762 1.00 0.00 C ATOM 727 CD GLU A 52 10.683 -11.305 -5.890 1.00 0.00 C ATOM 728 OE1 GLU A 52 10.537 -10.565 -4.894 1.00 0.00 O ATOM 729 OE2 GLU A 52 11.775 -11.825 -6.203 1.00 0.00 O ATOM 0 H GLU A 52 7.522 -8.511 -5.518 1.00 0.00 H new ATOM 0 HA GLU A 52 9.849 -9.067 -7.055 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.100 -10.499 -5.532 1.00 0.00 H new ATOM 0 HB3 GLU A 52 7.485 -10.884 -7.127 1.00 0.00 H new ATOM 0 HG2 GLU A 52 9.083 -12.575 -6.525 1.00 0.00 H new ATOM 0 HG3 GLU A 52 9.783 -11.608 -7.807 1.00 0.00 H new ATOM 736 N GLY A 53 8.170 -10.031 -9.260 1.00 0.00 N ATOM 737 CA GLY A 53 7.759 -9.964 -10.658 1.00 0.00 C ATOM 738 C GLY A 53 6.738 -8.874 -10.951 1.00 0.00 C ATOM 739 O GLY A 53 6.743 -8.294 -12.037 1.00 0.00 O ATOM 0 H GLY A 53 8.336 -10.977 -8.916 1.00 0.00 H new ATOM 0 HA2 GLY A 53 8.640 -9.798 -11.278 1.00 0.00 H new ATOM 0 HA3 GLY A 53 7.341 -10.927 -10.950 1.00 0.00 H new ATOM 743 N THR A 54 5.862 -8.599 -9.992 1.00 0.00 N ATOM 744 CA THR A 54 4.833 -7.576 -10.169 1.00 0.00 C ATOM 745 C THR A 54 5.456 -6.190 -10.336 1.00 0.00 C ATOM 746 O THR A 54 6.611 -5.970 -9.975 1.00 0.00 O ATOM 747 CB THR A 54 3.869 -7.578 -8.981 1.00 0.00 C ATOM 748 OG1 THR A 54 4.027 -8.755 -8.207 1.00 0.00 O ATOM 749 CG2 THR A 54 2.415 -7.493 -9.393 1.00 0.00 C ATOM 0 H THR A 54 5.842 -9.067 -9.086 1.00 0.00 H new ATOM 0 HA THR A 54 4.279 -7.813 -11.077 1.00 0.00 H new ATOM 0 HB THR A 54 4.121 -6.689 -8.403 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.756 -8.629 -7.565 1.00 0.00 H new ATOM 0 HG21 THR A 54 1.784 -7.499 -8.504 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.248 -6.571 -9.951 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.164 -8.348 -10.021 1.00 0.00 H new ATOM 757 N VAL A 55 4.677 -5.259 -10.886 1.00 0.00 N ATOM 758 CA VAL A 55 5.148 -3.893 -11.103 1.00 0.00 C ATOM 759 C VAL A 55 4.686 -2.967 -9.981 1.00 0.00 C ATOM 760 O VAL A 55 3.631 -3.179 -9.383 1.00 0.00 O ATOM 761 CB VAL A 55 4.659 -3.336 -12.453 1.00 0.00 C ATOM 762 CG1 VAL A 55 5.229 -4.152 -13.604 1.00 0.00 C ATOM 763 CG2 VAL A 55 3.137 -3.313 -12.506 1.00 0.00 C ATOM 0 H VAL A 55 3.718 -5.426 -11.189 1.00 0.00 H new ATOM 0 HA VAL A 55 6.237 -3.932 -11.111 1.00 0.00 H new ATOM 0 HB VAL A 55 5.016 -2.311 -12.552 1.00 0.00 H new ATOM 0 HG11 VAL A 55 4.873 -3.744 -14.550 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.318 -4.108 -13.577 1.00 0.00 H new ATOM 0 HG13 VAL A 55 4.905 -5.189 -13.511 1.00 0.00 H new ATOM 0 HG21 VAL A 55 2.812 -2.916 -13.468 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.753 -4.326 -12.383 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.755 -2.681 -11.705 1.00 0.00 H new ATOM 773 N LEU A 56 5.489 -1.944 -9.690 1.00 0.00 N ATOM 774 CA LEU A 56 5.164 -0.995 -8.628 1.00 0.00 C ATOM 775 C LEU A 56 5.927 0.319 -8.804 1.00 0.00 C ATOM 776 O LEU A 56 6.758 0.679 -7.972 1.00 0.00 O ATOM 777 CB LEU A 56 5.488 -1.606 -7.260 1.00 0.00 C ATOM 778 CG LEU A 56 6.764 -2.459 -7.197 1.00 0.00 C ATOM 779 CD1 LEU A 56 6.555 -3.796 -7.889 1.00 0.00 C ATOM 780 CD2 LEU A 56 7.942 -1.719 -7.815 1.00 0.00 C ATOM 0 H LEU A 56 6.366 -1.752 -10.174 1.00 0.00 H new ATOM 0 HA LEU A 56 4.097 -0.779 -8.686 1.00 0.00 H new ATOM 0 HB2 LEU A 56 5.577 -0.798 -6.534 1.00 0.00 H new ATOM 0 HB3 LEU A 56 4.645 -2.223 -6.949 1.00 0.00 H new ATOM 0 HG LEU A 56 6.990 -2.647 -6.147 1.00 0.00 H new ATOM 0 HD11 LEU A 56 7.472 -4.383 -7.832 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.746 -4.337 -7.398 1.00 0.00 H new ATOM 0 HD13 LEU A 56 6.297 -3.628 -8.935 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.834 -2.343 -7.759 1.00 0.00 H new ATOM 0 HD22 LEU A 56 7.723 -1.493 -8.859 1.00 0.00 H new ATOM 0 HD23 LEU A 56 8.114 -0.790 -7.271 1.00 0.00 H new ATOM 792 N TRP A 57 5.643 1.031 -9.889 1.00 0.00 N ATOM 793 CA TRP A 57 6.318 2.297 -10.157 1.00 0.00 C ATOM 794 C TRP A 57 5.449 3.492 -9.777 1.00 0.00 C ATOM 795 O TRP A 57 5.351 4.467 -10.524 1.00 0.00 O ATOM 796 CB TRP A 57 6.722 2.379 -11.631 1.00 0.00 C ATOM 797 CG TRP A 57 7.954 1.585 -11.938 1.00 0.00 C ATOM 798 CD1 TRP A 57 8.112 0.654 -12.925 1.00 0.00 C ATOM 799 CD2 TRP A 57 9.200 1.646 -11.239 1.00 0.00 C ATOM 800 NE1 TRP A 57 9.384 0.134 -12.881 1.00 0.00 N ATOM 801 CE2 TRP A 57 10.071 0.727 -11.853 1.00 0.00 C ATOM 802 CE3 TRP A 57 9.663 2.392 -10.152 1.00 0.00 C ATOM 803 CZ2 TRP A 57 11.379 0.535 -11.413 1.00 0.00 C ATOM 804 CZ3 TRP A 57 10.960 2.200 -9.717 1.00 0.00 C ATOM 805 CH2 TRP A 57 11.805 1.278 -10.345 1.00 0.00 C ATOM 0 H TRP A 57 4.956 0.757 -10.592 1.00 0.00 H new ATOM 0 HA TRP A 57 7.214 2.333 -9.538 1.00 0.00 H new ATOM 0 HB2 TRP A 57 5.900 2.019 -12.249 1.00 0.00 H new ATOM 0 HB3 TRP A 57 6.891 3.422 -11.900 1.00 0.00 H new ATOM 0 HD1 TRP A 57 7.350 0.368 -13.635 1.00 0.00 H new ATOM 0 HE1 TRP A 57 9.756 -0.577 -13.511 1.00 0.00 H new ATOM 0 HE3 TRP A 57 9.018 3.106 -9.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 12.033 -0.175 -11.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 11.328 2.771 -8.878 1.00 0.00 H new ATOM 0 HH2 TRP A 57 12.813 1.150 -9.980 1.00 0.00 H new ATOM 816 N GLY A 58 4.840 3.422 -8.598 1.00 0.00 N ATOM 817 CA GLY A 58 4.011 4.514 -8.123 1.00 0.00 C ATOM 818 C GLY A 58 2.587 4.476 -8.652 1.00 0.00 C ATOM 819 O GLY A 58 2.360 4.564 -9.858 1.00 0.00 O ATOM 0 H GLY A 58 4.906 2.627 -7.962 1.00 0.00 H new ATOM 0 HA2 GLY A 58 3.985 4.491 -7.034 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.471 5.459 -8.411 1.00 0.00 H new ATOM 823 N ASP A 59 1.629 4.361 -7.735 1.00 0.00 N ATOM 824 CA ASP A 59 0.214 4.330 -8.088 1.00 0.00 C ATOM 825 C ASP A 59 -0.386 5.740 -7.993 1.00 0.00 C ATOM 826 O ASP A 59 0.276 6.720 -8.336 1.00 0.00 O ATOM 827 CB ASP A 59 -0.528 3.356 -7.168 1.00 0.00 C ATOM 828 CG ASP A 59 -1.688 2.672 -7.866 1.00 0.00 C ATOM 829 OD1 ASP A 59 -1.433 1.797 -8.720 1.00 0.00 O ATOM 830 OD2 ASP A 59 -2.849 3.013 -7.559 1.00 0.00 O ATOM 0 H ASP A 59 1.811 4.287 -6.734 1.00 0.00 H new ATOM 0 HA ASP A 59 0.106 3.985 -9.116 1.00 0.00 H new ATOM 0 HB2 ASP A 59 0.169 2.602 -6.804 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -0.899 3.895 -6.296 1.00 0.00 H new ATOM 835 N SER A 60 -1.635 5.848 -7.529 1.00 0.00 N ATOM 836 CA SER A 60 -2.290 7.146 -7.402 1.00 0.00 C ATOM 837 C SER A 60 -1.866 7.853 -6.116 1.00 0.00 C ATOM 838 O SER A 60 -1.514 9.032 -6.133 1.00 0.00 O ATOM 839 CB SER A 60 -3.809 6.976 -7.428 1.00 0.00 C ATOM 840 OG SER A 60 -4.256 6.549 -8.703 1.00 0.00 O ATOM 0 H SER A 60 -2.207 5.055 -7.238 1.00 0.00 H new ATOM 0 HA SER A 60 -1.984 7.762 -8.247 1.00 0.00 H new ATOM 0 HB2 SER A 60 -4.109 6.250 -6.673 1.00 0.00 H new ATOM 0 HB3 SER A 60 -4.288 7.921 -7.170 1.00 0.00 H new ATOM 0 HG SER A 60 -5.231 6.447 -8.691 1.00 0.00 H new ATOM 846 N GLY A 61 -1.908 7.126 -5.003 1.00 0.00 N ATOM 847 CA GLY A 61 -1.531 7.704 -3.724 1.00 0.00 C ATOM 848 C GLY A 61 -0.050 8.022 -3.637 1.00 0.00 C ATOM 849 O GLY A 61 0.387 8.714 -2.718 1.00 0.00 O ATOM 0 H GLY A 61 -2.196 6.148 -4.963 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -2.104 8.616 -3.560 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.797 7.012 -2.925 1.00 0.00 H new ATOM 853 N THR A 62 0.724 7.516 -4.591 1.00 0.00 N ATOM 854 CA THR A 62 2.162 7.751 -4.612 1.00 0.00 C ATOM 855 C THR A 62 2.485 9.116 -5.209 1.00 0.00 C ATOM 856 O THR A 62 2.777 10.068 -4.484 1.00 0.00 O ATOM 857 CB THR A 62 2.863 6.646 -5.403 1.00 0.00 C ATOM 858 OG1 THR A 62 2.328 6.550 -6.710 1.00 0.00 O ATOM 859 CG2 THR A 62 2.743 5.287 -4.750 1.00 0.00 C ATOM 0 H THR A 62 0.379 6.941 -5.359 1.00 0.00 H new ATOM 0 HA THR A 62 2.526 7.738 -3.584 1.00 0.00 H new ATOM 0 HB THR A 62 3.916 6.926 -5.433 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.007 6.822 -7.362 1.00 0.00 H new ATOM 0 HG21 THR A 62 3.260 4.544 -5.358 1.00 0.00 H new ATOM 0 HG22 THR A 62 3.192 5.320 -3.757 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.691 5.016 -4.664 1.00 0.00 H new ATOM 867 N GLY A 63 2.432 9.206 -6.532 1.00 0.00 N ATOM 868 CA GLY A 63 2.724 10.461 -7.204 1.00 0.00 C ATOM 869 C GLY A 63 4.047 11.060 -6.758 1.00 0.00 C ATOM 870 O GLY A 63 5.095 10.441 -6.937 1.00 0.00 O ATOM 0 H GLY A 63 2.192 8.433 -7.153 1.00 0.00 H new ATOM 0 HA2 GLY A 63 2.747 10.297 -8.281 1.00 0.00 H new ATOM 0 HA3 GLY A 63 1.921 11.171 -7.007 1.00 0.00 H new ATOM 874 N PRO A 64 4.037 12.267 -6.163 1.00 0.00 N ATOM 875 CA PRO A 64 5.264 12.918 -5.693 1.00 0.00 C ATOM 876 C PRO A 64 5.971 12.098 -4.616 1.00 0.00 C ATOM 877 O PRO A 64 7.151 12.308 -4.338 1.00 0.00 O ATOM 878 CB PRO A 64 4.775 14.251 -5.111 1.00 0.00 C ATOM 879 CG PRO A 64 3.417 14.459 -5.690 1.00 0.00 C ATOM 880 CD PRO A 64 2.844 13.087 -5.897 1.00 0.00 C ATOM 0 HA PRO A 64 5.992 13.036 -6.496 1.00 0.00 H new ATOM 0 HB2 PRO A 64 4.737 14.214 -4.022 1.00 0.00 H new ATOM 0 HB3 PRO A 64 5.446 15.067 -5.379 1.00 0.00 H new ATOM 0 HG2 PRO A 64 2.791 15.046 -5.018 1.00 0.00 H new ATOM 0 HG3 PRO A 64 3.473 15.005 -6.632 1.00 0.00 H new ATOM 0 HD2 PRO A 64 2.303 12.739 -5.017 1.00 0.00 H new ATOM 0 HD3 PRO A 64 2.144 13.064 -6.732 1.00 0.00 H new ATOM 888 N CYS A 65 5.239 11.166 -4.012 1.00 0.00 N ATOM 889 CA CYS A 65 5.788 10.313 -2.962 1.00 0.00 C ATOM 890 C CYS A 65 6.126 11.130 -1.722 1.00 0.00 C ATOM 891 O CYS A 65 6.096 12.360 -1.751 1.00 0.00 O ATOM 892 CB CYS A 65 7.037 9.574 -3.454 1.00 0.00 C ATOM 893 SG CYS A 65 6.944 9.021 -5.187 1.00 0.00 S ATOM 0 H CYS A 65 4.260 10.982 -4.233 1.00 0.00 H new ATOM 0 HA CYS A 65 5.027 9.578 -2.702 1.00 0.00 H new ATOM 0 HB2 CYS A 65 7.901 10.228 -3.339 1.00 0.00 H new ATOM 0 HB3 CYS A 65 7.207 8.707 -2.816 1.00 0.00 H new ATOM 898 N ARG A 66 6.444 10.440 -0.634 1.00 0.00 N ATOM 899 CA ARG A 66 6.782 11.106 0.617 1.00 0.00 C ATOM 900 C ARG A 66 8.292 11.135 0.837 1.00 0.00 C ATOM 901 O ARG A 66 8.814 12.031 1.500 1.00 0.00 O ATOM 902 CB ARG A 66 6.095 10.408 1.790 1.00 0.00 C ATOM 903 CG ARG A 66 4.756 11.027 2.160 1.00 0.00 C ATOM 904 CD ARG A 66 4.918 12.128 3.195 1.00 0.00 C ATOM 905 NE ARG A 66 5.523 11.634 4.431 1.00 0.00 N ATOM 906 CZ ARG A 66 5.637 12.358 5.541 1.00 0.00 C ATOM 907 NH1 ARG A 66 5.189 13.607 5.576 1.00 0.00 N ATOM 908 NH2 ARG A 66 6.199 11.831 6.620 1.00 0.00 N ATOM 0 H ARG A 66 6.475 9.421 -0.593 1.00 0.00 H new ATOM 0 HA ARG A 66 6.428 12.135 0.556 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.945 9.358 1.541 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.754 10.439 2.658 1.00 0.00 H new ATOM 0 HG2 ARG A 66 4.282 11.433 1.266 1.00 0.00 H new ATOM 0 HG3 ARG A 66 4.092 10.255 2.549 1.00 0.00 H new ATOM 0 HD2 ARG A 66 5.536 12.925 2.782 1.00 0.00 H new ATOM 0 HD3 ARG A 66 3.943 12.563 3.417 1.00 0.00 H new ATOM 0 HE ARG A 66 5.879 10.678 4.443 1.00 0.00 H new ATOM 0 HH11 ARG A 66 4.755 14.016 4.749 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.279 14.157 6.430 1.00 0.00 H new ATOM 0 HH21 ARG A 66 6.544 10.871 6.598 1.00 0.00 H new ATOM 0 HH22 ARG A 66 6.287 12.385 7.472 1.00 0.00 H new ATOM 922 N SER A 67 8.989 10.150 0.279 1.00 0.00 N ATOM 923 CA SER A 67 10.439 10.066 0.419 1.00 0.00 C ATOM 924 C SER A 67 10.834 9.876 1.880 1.00 0.00 C ATOM 925 O SER A 67 11.990 10.199 2.225 1.00 0.00 O ATOM 926 CB SER A 67 11.101 11.328 -0.140 1.00 0.00 C ATOM 927 OG SER A 67 10.660 11.593 -1.460 1.00 0.00 O ATOM 928 OXT SER A 67 9.985 9.406 2.665 1.00 0.00 O ATOM 0 H SER A 67 8.574 9.400 -0.274 1.00 0.00 H new ATOM 0 HA SER A 67 10.784 9.201 -0.148 1.00 0.00 H new ATOM 0 HB2 SER A 67 10.870 12.178 0.502 1.00 0.00 H new ATOM 0 HB3 SER A 67 12.184 11.208 -0.132 1.00 0.00 H new ATOM 0 HG SER A 67 11.096 12.405 -1.794 1.00 0.00 H new