USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 344 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 28 TYR OH : rot 63:sc= 0.429! USER MOD Set 1.2: A 59 GLN : amide:sc= -6.83! C(o=-6.4!,f=-6.6!) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.195 K(o=-0.19,f=-2!) USER MOD Single : A 23 GLN : amide:sc= -1.84! C(o=-1.8!,f=-7.6!) USER MOD Single : A 24 GLN : amide:sc= -0.414 K(o=-0.41,f=-2.9!) USER MOD Single : A 26 ASN : amide:sc= -5.37! C(o=-5.4!,f=-6.8!) USER MOD Single : A 30 THR OG1 : rot 76:sc= -0.0745 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0741 USER MOD Single : A 38 THR OG1 : rot 120:sc= 0 USER MOD Single : A 39 THR OG1 : rot -13:sc= -2.19! USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0.41) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0.0546 USER MOD Single : A 54 SER OG : rot 180:sc= 0.0412 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 20 -5.039 -10.927 -10.153 1.00 0.00 N ATOM 2 CA MET A 20 -5.408 -9.507 -10.415 1.00 0.00 C ATOM 3 C MET A 20 -4.160 -8.628 -10.310 1.00 0.00 C ATOM 4 O MET A 20 -3.808 -7.921 -11.232 1.00 0.00 O ATOM 5 CB MET A 20 -6.443 -9.052 -9.384 1.00 0.00 C ATOM 6 CG MET A 20 -6.801 -7.585 -9.635 1.00 0.00 C ATOM 7 SD MET A 20 -8.486 -7.269 -9.055 1.00 0.00 S ATOM 8 CE MET A 20 -9.050 -6.330 -10.495 1.00 0.00 C ATOM 0 HA MET A 20 -5.830 -9.419 -11.416 1.00 0.00 H new ATOM 0 HB2 MET A 20 -7.337 -9.672 -9.452 1.00 0.00 H new ATOM 0 HB3 MET A 20 -6.046 -9.173 -8.376 1.00 0.00 H new ATOM 0 HG2 MET A 20 -6.098 -6.934 -9.116 1.00 0.00 H new ATOM 0 HG3 MET A 20 -6.722 -7.357 -10.698 1.00 0.00 H new ATOM 0 HE1 MET A 20 -10.087 -6.028 -10.349 1.00 0.00 H new ATOM 0 HE2 MET A 20 -8.428 -5.444 -10.618 1.00 0.00 H new ATOM 0 HE3 MET A 20 -8.975 -6.952 -11.387 1.00 0.00 H new ATOM 20 N GLY A 21 -3.489 -8.666 -9.191 1.00 0.00 N ATOM 21 CA GLY A 21 -2.266 -7.832 -9.027 1.00 0.00 C ATOM 22 C GLY A 21 -2.484 -6.817 -7.903 1.00 0.00 C ATOM 23 O GLY A 21 -3.532 -6.212 -7.797 1.00 0.00 O ATOM 0 H GLY A 21 -3.735 -9.239 -8.384 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.409 -8.466 -8.797 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.039 -7.315 -9.959 1.00 0.00 H new ATOM 27 N ASN A 22 -1.504 -6.626 -7.064 1.00 0.00 N ATOM 28 CA ASN A 22 -1.657 -5.651 -5.949 1.00 0.00 C ATOM 29 C ASN A 22 -0.285 -5.095 -5.564 1.00 0.00 C ATOM 30 O ASN A 22 0.695 -5.811 -5.514 1.00 0.00 O ATOM 31 CB ASN A 22 -2.281 -6.353 -4.740 1.00 0.00 C ATOM 32 CG ASN A 22 -3.101 -5.345 -3.932 1.00 0.00 C ATOM 33 OD1 ASN A 22 -3.673 -4.427 -4.485 1.00 0.00 O ATOM 34 ND2 ASN A 22 -3.185 -5.481 -2.637 1.00 0.00 N ATOM 0 H ASN A 22 -0.603 -7.103 -7.103 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.303 -4.833 -6.268 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.917 -7.174 -5.071 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.500 -6.787 -4.115 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.731 -4.816 -2.089 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.705 -6.252 -2.173 1.00 0.00 H new ATOM 41 N GLN A 23 -0.206 -3.822 -5.289 1.00 0.00 N ATOM 42 CA GLN A 23 1.103 -3.221 -4.907 1.00 0.00 C ATOM 43 C GLN A 23 0.968 -2.522 -3.558 1.00 0.00 C ATOM 44 O GLN A 23 -0.122 -2.164 -3.129 1.00 0.00 O ATOM 45 CB GLN A 23 1.521 -2.196 -5.955 1.00 0.00 C ATOM 46 CG GLN A 23 1.604 -2.866 -7.327 1.00 0.00 C ATOM 47 CD GLN A 23 1.694 -1.794 -8.414 1.00 0.00 C ATOM 48 OE1 GLN A 23 0.876 -0.898 -8.470 1.00 0.00 O ATOM 49 NE2 GLN A 23 2.663 -1.847 -9.286 1.00 0.00 N ATOM 0 H GLN A 23 -0.992 -3.172 -5.312 1.00 0.00 H new ATOM 0 HA GLN A 23 1.853 -4.009 -4.843 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.803 -1.376 -5.983 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.487 -1.765 -5.691 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.476 -3.519 -7.372 1.00 0.00 H new ATOM 0 HG3 GLN A 23 0.727 -3.493 -7.491 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.350 -2.599 -9.240 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.733 -1.136 -10.014 1.00 0.00 H new ATOM 58 N GLN A 24 2.058 -2.320 -2.870 1.00 0.00 N ATOM 59 CA GLN A 24 1.942 -1.652 -1.554 1.00 0.00 C ATOM 60 C GLN A 24 2.889 -0.476 -1.415 1.00 0.00 C ATOM 61 O GLN A 24 3.599 -0.108 -2.321 1.00 0.00 O ATOM 62 CB GLN A 24 2.184 -2.660 -0.430 1.00 0.00 C ATOM 63 CG GLN A 24 0.913 -2.807 0.408 1.00 0.00 C ATOM 64 CD GLN A 24 0.649 -4.290 0.677 1.00 0.00 C ATOM 65 OE1 GLN A 24 1.482 -5.128 0.397 1.00 0.00 O ATOM 66 NE2 GLN A 24 -0.485 -4.651 1.213 1.00 0.00 N ATOM 0 H GLN A 24 3.001 -2.583 -3.157 1.00 0.00 H new ATOM 0 HA GLN A 24 0.928 -1.258 -1.481 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.470 -3.625 -0.848 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.010 -2.328 0.199 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.021 -2.269 1.350 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.066 -2.365 -0.116 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.185 -3.947 1.448 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.671 -5.637 1.397 1.00 0.00 H new ATOM 75 N CYS A 25 2.822 0.164 -0.286 1.00 0.00 N ATOM 76 CA CYS A 25 3.623 1.374 -0.042 1.00 0.00 C ATOM 77 C CYS A 25 4.640 1.138 1.065 1.00 0.00 C ATOM 78 O CYS A 25 4.295 0.831 2.189 1.00 0.00 O ATOM 79 CB CYS A 25 2.661 2.473 0.417 1.00 0.00 C ATOM 80 SG CYS A 25 1.170 2.399 -0.586 1.00 0.00 S ATOM 0 H CYS A 25 2.227 -0.115 0.494 1.00 0.00 H new ATOM 0 HA CYS A 25 4.156 1.648 -0.952 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.414 2.341 1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.132 3.451 0.320 1.00 0.00 H new ATOM 85 N ASN A 26 5.879 1.379 0.778 1.00 0.00 N ATOM 86 CA ASN A 26 6.909 1.287 1.826 1.00 0.00 C ATOM 87 C ASN A 26 6.920 2.689 2.371 1.00 0.00 C ATOM 88 O ASN A 26 7.737 3.512 2.014 1.00 0.00 O ATOM 89 CB ASN A 26 8.273 0.923 1.231 1.00 0.00 C ATOM 90 CG ASN A 26 9.361 1.147 2.283 1.00 0.00 C ATOM 91 OD1 ASN A 26 9.573 2.258 2.728 1.00 0.00 O ATOM 92 ND2 ASN A 26 10.064 0.130 2.703 1.00 0.00 N ATOM 0 H ASN A 26 6.223 1.638 -0.147 1.00 0.00 H new ATOM 0 HA ASN A 26 6.708 0.520 2.574 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.275 -0.117 0.906 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.472 1.533 0.350 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.791 0.268 3.405 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.886 -0.802 2.329 1.00 0.00 H new ATOM 99 N TRP A 27 5.920 2.998 3.133 1.00 0.00 N ATOM 100 CA TRP A 27 5.754 4.379 3.615 1.00 0.00 C ATOM 101 C TRP A 27 6.841 4.748 4.616 1.00 0.00 C ATOM 102 O TRP A 27 6.711 4.498 5.797 1.00 0.00 O ATOM 103 CB TRP A 27 4.387 4.509 4.289 1.00 0.00 C ATOM 104 CG TRP A 27 3.876 5.868 4.043 1.00 0.00 C ATOM 105 CD1 TRP A 27 3.343 6.673 4.972 1.00 0.00 C ATOM 106 CD2 TRP A 27 3.841 6.586 2.790 1.00 0.00 C ATOM 107 NE1 TRP A 27 2.990 7.869 4.373 1.00 0.00 N ATOM 108 CE2 TRP A 27 3.280 7.860 3.022 1.00 0.00 C ATOM 109 CE3 TRP A 27 4.247 6.258 1.485 1.00 0.00 C ATOM 110 CZ2 TRP A 27 3.128 8.784 1.992 1.00 0.00 C ATOM 111 CZ3 TRP A 27 4.094 7.179 0.453 1.00 0.00 C ATOM 112 CH2 TRP A 27 3.537 8.444 0.702 1.00 0.00 C ATOM 0 H TRP A 27 5.203 2.342 3.444 1.00 0.00 H new ATOM 0 HA TRP A 27 5.828 5.055 2.763 1.00 0.00 H new ATOM 0 HB2 TRP A 27 3.696 3.766 3.891 1.00 0.00 H new ATOM 0 HB3 TRP A 27 4.473 4.324 5.360 1.00 0.00 H new ATOM 0 HD1 TRP A 27 3.211 6.429 6.016 1.00 0.00 H new ATOM 0 HE1 TRP A 27 2.569 8.657 4.866 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.679 5.289 1.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.698 9.755 2.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 4.406 6.919 -0.548 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.425 9.153 -0.105 1.00 0.00 H new ATOM 123 N TYR A 28 7.893 5.368 4.147 1.00 0.00 N ATOM 124 CA TYR A 28 9.004 5.785 5.051 1.00 0.00 C ATOM 125 C TYR A 28 9.163 4.811 6.223 1.00 0.00 C ATOM 126 O TYR A 28 9.536 5.197 7.314 1.00 0.00 O ATOM 127 CB TYR A 28 8.732 7.187 5.601 1.00 0.00 C ATOM 128 CG TYR A 28 7.996 8.035 4.579 1.00 0.00 C ATOM 129 CD1 TYR A 28 8.695 8.599 3.505 1.00 0.00 C ATOM 130 CD2 TYR A 28 6.620 8.269 4.713 1.00 0.00 C ATOM 131 CE1 TYR A 28 8.026 9.398 2.570 1.00 0.00 C ATOM 132 CE2 TYR A 28 5.952 9.068 3.773 1.00 0.00 C ATOM 133 CZ TYR A 28 6.654 9.632 2.705 1.00 0.00 C ATOM 134 OH TYR A 28 5.993 10.422 1.788 1.00 0.00 O ATOM 0 H TYR A 28 8.030 5.605 3.165 1.00 0.00 H new ATOM 0 HA TYR A 28 9.925 5.784 4.468 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.141 7.116 6.514 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.674 7.667 5.868 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.754 8.417 3.397 1.00 0.00 H new ATOM 0 HD2 TYR A 28 6.075 7.835 5.538 1.00 0.00 H new ATOM 0 HE1 TYR A 28 8.570 9.834 1.745 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.892 9.248 3.875 1.00 0.00 H new ATOM 0 HH TYR A 28 6.042 10.006 0.902 1.00 0.00 H new ATOM 144 N GLY A 29 8.889 3.556 6.012 1.00 0.00 N ATOM 145 CA GLY A 29 9.033 2.566 7.119 1.00 0.00 C ATOM 146 C GLY A 29 7.653 2.154 7.636 1.00 0.00 C ATOM 147 O GLY A 29 7.486 1.831 8.796 1.00 0.00 O ATOM 0 H GLY A 29 8.572 3.171 5.123 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.575 1.689 6.765 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.620 2.998 7.930 1.00 0.00 H new ATOM 151 N THR A 30 6.663 2.151 6.786 1.00 0.00 N ATOM 152 CA THR A 30 5.298 1.749 7.230 1.00 0.00 C ATOM 153 C THR A 30 4.521 1.230 6.021 1.00 0.00 C ATOM 154 O THR A 30 4.253 1.955 5.085 1.00 0.00 O ATOM 155 CB THR A 30 4.572 2.952 7.828 1.00 0.00 C ATOM 156 OG1 THR A 30 5.522 3.846 8.392 1.00 0.00 O ATOM 157 CG2 THR A 30 3.610 2.477 8.918 1.00 0.00 C ATOM 0 H THR A 30 6.740 2.410 5.802 1.00 0.00 H new ATOM 0 HA THR A 30 5.372 0.969 7.988 1.00 0.00 H new ATOM 0 HB THR A 30 4.011 3.463 7.046 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.972 4.340 7.675 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.092 3.335 9.345 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.881 1.791 8.486 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.171 1.966 9.700 1.00 0.00 H new ATOM 165 N LEU A 31 4.177 -0.024 6.026 1.00 0.00 N ATOM 166 CA LEU A 31 3.442 -0.608 4.867 1.00 0.00 C ATOM 167 C LEU A 31 2.011 -0.069 4.792 1.00 0.00 C ATOM 168 O LEU A 31 1.371 0.190 5.793 1.00 0.00 O ATOM 169 CB LEU A 31 3.406 -2.128 5.012 1.00 0.00 C ATOM 170 CG LEU A 31 4.258 -2.762 3.912 1.00 0.00 C ATOM 171 CD1 LEU A 31 3.577 -2.552 2.561 1.00 0.00 C ATOM 172 CD2 LEU A 31 5.641 -2.105 3.893 1.00 0.00 C ATOM 0 H LEU A 31 4.373 -0.676 6.786 1.00 0.00 H new ATOM 0 HA LEU A 31 3.961 -0.328 3.950 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.782 -2.420 5.993 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.379 -2.487 4.944 1.00 0.00 H new ATOM 0 HG LEU A 31 4.367 -3.829 4.105 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.182 -3.003 1.775 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.592 -3.019 2.574 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.470 -1.484 2.369 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.248 -2.557 3.109 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.534 -1.038 3.699 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.127 -2.252 4.858 1.00 0.00 H new ATOM 184 N TYR A 32 1.510 0.089 3.595 1.00 0.00 N ATOM 185 CA TYR A 32 0.121 0.598 3.402 1.00 0.00 C ATOM 186 C TYR A 32 -0.435 0.008 2.102 1.00 0.00 C ATOM 187 O TYR A 32 0.307 -0.234 1.175 1.00 0.00 O ATOM 188 CB TYR A 32 0.148 2.126 3.269 1.00 0.00 C ATOM 189 CG TYR A 32 0.133 2.772 4.634 1.00 0.00 C ATOM 190 CD1 TYR A 32 1.277 2.736 5.439 1.00 0.00 C ATOM 191 CD2 TYR A 32 -1.024 3.416 5.092 1.00 0.00 C ATOM 192 CE1 TYR A 32 1.264 3.341 6.700 1.00 0.00 C ATOM 193 CE2 TYR A 32 -1.036 4.020 6.354 1.00 0.00 C ATOM 194 CZ TYR A 32 0.108 3.983 7.158 1.00 0.00 C ATOM 195 OH TYR A 32 0.096 4.580 8.402 1.00 0.00 O ATOM 0 H TYR A 32 2.012 -0.116 2.731 1.00 0.00 H new ATOM 0 HA TYR A 32 -0.498 0.313 4.253 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.040 2.434 2.723 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -0.712 2.463 2.691 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.170 2.241 5.087 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.907 3.446 4.471 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.147 3.313 7.321 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.929 4.515 6.707 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.783 4.981 8.564 1.00 0.00 H new ATOM 205 N PRO A 33 -1.723 -0.183 2.054 1.00 0.00 N ATOM 206 CA PRO A 33 -2.386 -0.714 0.852 1.00 0.00 C ATOM 207 C PRO A 33 -2.482 0.408 -0.179 1.00 0.00 C ATOM 208 O PRO A 33 -2.800 1.528 0.157 1.00 0.00 O ATOM 209 CB PRO A 33 -3.767 -1.132 1.353 1.00 0.00 C ATOM 210 CG PRO A 33 -4.021 -0.322 2.648 1.00 0.00 C ATOM 211 CD PRO A 33 -2.638 0.113 3.173 1.00 0.00 C ATOM 0 HA PRO A 33 -1.864 -1.545 0.378 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -4.532 -0.921 0.606 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -3.801 -2.203 1.551 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -4.649 0.546 2.446 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.543 -0.928 3.388 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -2.624 1.172 3.431 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -2.361 -0.438 4.072 1.00 0.00 H new ATOM 219 N LEU A 34 -2.185 0.144 -1.421 1.00 0.00 N ATOM 220 CA LEU A 34 -2.238 1.234 -2.419 1.00 0.00 C ATOM 221 C LEU A 34 -3.639 1.443 -2.983 1.00 0.00 C ATOM 222 O LEU A 34 -4.324 0.531 -3.401 1.00 0.00 O ATOM 223 CB LEU A 34 -1.233 0.929 -3.534 1.00 0.00 C ATOM 224 CG LEU A 34 -1.754 1.383 -4.898 1.00 0.00 C ATOM 225 CD1 LEU A 34 -1.811 2.916 -4.985 1.00 0.00 C ATOM 226 CD2 LEU A 34 -0.831 0.838 -5.986 1.00 0.00 C ATOM 0 H LEU A 34 -1.911 -0.771 -1.780 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.973 2.168 -1.924 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.288 1.428 -3.320 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.030 -0.142 -3.559 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.765 1.000 -5.035 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.185 3.211 -5.965 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.477 3.300 -4.212 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.812 3.326 -4.839 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.193 1.156 -6.964 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.178 1.219 -5.832 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.818 -0.251 -5.940 1.00 0.00 H new ATOM 238 N CYS A 35 -4.003 2.681 -3.046 1.00 0.00 N ATOM 239 CA CYS A 35 -5.297 3.091 -3.636 1.00 0.00 C ATOM 240 C CYS A 35 -5.041 3.414 -5.106 1.00 0.00 C ATOM 241 O CYS A 35 -4.576 4.486 -5.440 1.00 0.00 O ATOM 242 CB CYS A 35 -5.774 4.361 -2.954 1.00 0.00 C ATOM 243 SG CYS A 35 -7.436 4.114 -2.283 1.00 0.00 S ATOM 0 H CYS A 35 -3.437 3.456 -2.700 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.041 2.303 -3.518 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.086 4.634 -2.154 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.779 5.186 -3.666 1.00 0.00 H new ATOM 248 N VAL A 36 -5.311 2.504 -5.986 1.00 0.00 N ATOM 249 CA VAL A 36 -5.047 2.777 -7.425 1.00 0.00 C ATOM 250 C VAL A 36 -6.141 3.686 -7.992 1.00 0.00 C ATOM 251 O VAL A 36 -5.869 4.566 -8.781 1.00 0.00 O ATOM 252 CB VAL A 36 -4.957 1.456 -8.192 1.00 0.00 C ATOM 253 CG1 VAL A 36 -5.218 1.691 -9.683 1.00 0.00 C ATOM 254 CG2 VAL A 36 -3.545 0.886 -8.006 1.00 0.00 C ATOM 0 H VAL A 36 -5.702 1.585 -5.778 1.00 0.00 H new ATOM 0 HA VAL A 36 -4.094 3.295 -7.534 1.00 0.00 H new ATOM 0 HB VAL A 36 -5.704 0.759 -7.813 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -5.151 0.744 -10.218 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -6.214 2.113 -9.816 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.475 2.384 -10.078 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -3.459 -0.057 -8.546 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -2.813 1.594 -8.394 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -3.358 0.716 -6.946 1.00 0.00 H new ATOM 264 N THR A 37 -7.368 3.521 -7.579 1.00 0.00 N ATOM 265 CA THR A 37 -8.429 4.435 -8.088 1.00 0.00 C ATOM 266 C THR A 37 -8.160 5.795 -7.481 1.00 0.00 C ATOM 267 O THR A 37 -8.353 6.819 -8.107 1.00 0.00 O ATOM 268 CB THR A 37 -9.813 3.930 -7.674 1.00 0.00 C ATOM 269 OG1 THR A 37 -9.701 3.172 -6.477 1.00 0.00 O ATOM 270 CG2 THR A 37 -10.389 3.050 -8.785 1.00 0.00 C ATOM 0 H THR A 37 -7.678 2.805 -6.922 1.00 0.00 H new ATOM 0 HA THR A 37 -8.413 4.483 -9.177 1.00 0.00 H new ATOM 0 HB THR A 37 -10.475 4.779 -7.505 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.587 2.849 -6.210 1.00 0.00 H new ATOM 0 HG21 THR A 37 -11.375 2.690 -8.490 1.00 0.00 H new ATOM 0 HG22 THR A 37 -10.475 3.632 -9.703 1.00 0.00 H new ATOM 0 HG23 THR A 37 -9.728 2.200 -8.955 1.00 0.00 H new ATOM 278 N THR A 38 -7.653 5.815 -6.285 1.00 0.00 N ATOM 279 CA THR A 38 -7.304 7.110 -5.677 1.00 0.00 C ATOM 280 C THR A 38 -5.808 7.326 -5.899 1.00 0.00 C ATOM 281 O THR A 38 -5.136 8.026 -5.170 1.00 0.00 O ATOM 282 CB THR A 38 -7.625 7.142 -4.191 1.00 0.00 C ATOM 283 OG1 THR A 38 -9.032 7.060 -4.004 1.00 0.00 O ATOM 284 CG2 THR A 38 -7.103 8.460 -3.647 1.00 0.00 C ATOM 0 H THR A 38 -7.468 4.993 -5.710 1.00 0.00 H new ATOM 0 HA THR A 38 -7.891 7.903 -6.140 1.00 0.00 H new ATOM 0 HB THR A 38 -7.162 6.302 -3.672 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.246 6.261 -3.478 1.00 0.00 H new ATOM 0 HG21 THR A 38 -7.314 8.522 -2.580 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.027 8.519 -3.808 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.593 9.286 -4.163 1.00 0.00 H new ATOM 292 N THR A 39 -5.302 6.748 -6.951 1.00 0.00 N ATOM 293 CA THR A 39 -3.864 6.924 -7.305 1.00 0.00 C ATOM 294 C THR A 39 -3.622 8.408 -7.522 1.00 0.00 C ATOM 295 O THR A 39 -2.507 8.885 -7.580 1.00 0.00 O ATOM 296 CB THR A 39 -3.548 6.179 -8.604 1.00 0.00 C ATOM 297 OG1 THR A 39 -2.245 6.538 -9.041 1.00 0.00 O ATOM 298 CG2 THR A 39 -4.563 6.571 -9.680 1.00 0.00 C ATOM 0 H THR A 39 -5.829 6.153 -7.590 1.00 0.00 H new ATOM 0 HA THR A 39 -3.232 6.531 -6.509 1.00 0.00 H new ATOM 0 HB THR A 39 -3.599 5.104 -8.429 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.939 7.326 -8.545 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.337 6.040 -10.604 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.567 6.308 -9.347 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.510 7.645 -9.857 1.00 0.00 H new ATOM 306 N ASN A 40 -4.693 9.125 -7.647 1.00 0.00 N ATOM 307 CA ASN A 40 -4.644 10.585 -7.865 1.00 0.00 C ATOM 308 C ASN A 40 -4.465 11.298 -6.517 1.00 0.00 C ATOM 309 O ASN A 40 -5.085 12.306 -6.246 1.00 0.00 O ATOM 310 CB ASN A 40 -5.981 10.973 -8.478 1.00 0.00 C ATOM 311 CG ASN A 40 -5.801 12.179 -9.404 1.00 0.00 C ATOM 312 OD1 ASN A 40 -5.540 13.275 -8.950 1.00 0.00 O ATOM 313 ND2 ASN A 40 -5.930 12.021 -10.693 1.00 0.00 N ATOM 0 H ASN A 40 -5.637 8.742 -7.605 1.00 0.00 H new ATOM 0 HA ASN A 40 -3.815 10.866 -8.514 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -6.392 10.132 -9.037 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.696 11.212 -7.691 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -5.812 12.818 -11.319 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -6.149 11.101 -11.075 1.00 0.00 H new ATOM 320 N GLY A 41 -3.628 10.766 -5.672 1.00 0.00 N ATOM 321 CA GLY A 41 -3.398 11.378 -4.332 1.00 0.00 C ATOM 322 C GLY A 41 -3.701 10.337 -3.249 1.00 0.00 C ATOM 323 O GLY A 41 -3.756 9.151 -3.514 1.00 0.00 O ATOM 0 H GLY A 41 -3.086 9.922 -5.854 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.367 11.721 -4.247 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -4.036 12.252 -4.203 1.00 0.00 H new ATOM 327 N TRP A 42 -3.909 10.764 -2.033 1.00 0.00 N ATOM 328 CA TRP A 42 -4.221 9.791 -0.944 1.00 0.00 C ATOM 329 C TRP A 42 -5.698 9.393 -1.027 1.00 0.00 C ATOM 330 O TRP A 42 -6.550 10.203 -1.335 1.00 0.00 O ATOM 331 CB TRP A 42 -3.960 10.435 0.417 1.00 0.00 C ATOM 332 CG TRP A 42 -2.564 10.154 0.881 1.00 0.00 C ATOM 333 CD1 TRP A 42 -1.449 10.804 0.477 1.00 0.00 C ATOM 334 CD2 TRP A 42 -2.127 9.164 1.851 1.00 0.00 C ATOM 335 NE1 TRP A 42 -0.362 10.286 1.148 1.00 0.00 N ATOM 336 CE2 TRP A 42 -0.728 9.269 2.008 1.00 0.00 C ATOM 337 CE3 TRP A 42 -2.808 8.196 2.603 1.00 0.00 C ATOM 338 CZ2 TRP A 42 -0.028 8.439 2.889 1.00 0.00 C ATOM 339 CZ3 TRP A 42 -2.114 7.360 3.485 1.00 0.00 C ATOM 340 CH2 TRP A 42 -0.726 7.480 3.631 1.00 0.00 C ATOM 0 H TRP A 42 -3.877 11.742 -1.746 1.00 0.00 H new ATOM 0 HA TRP A 42 -3.589 8.911 -1.060 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -4.116 11.512 0.350 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -4.674 10.054 1.147 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.416 11.600 -0.253 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.596 10.614 1.024 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.878 8.095 2.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 1.042 8.537 2.996 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -2.652 6.618 4.056 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -0.196 6.834 4.315 1.00 0.00 H new ATOM 351 N GLY A 43 -6.011 8.156 -0.751 1.00 0.00 N ATOM 352 CA GLY A 43 -7.435 7.718 -0.812 1.00 0.00 C ATOM 353 C GLY A 43 -7.741 6.777 0.354 1.00 0.00 C ATOM 354 O GLY A 43 -6.948 6.612 1.260 1.00 0.00 O ATOM 0 H GLY A 43 -5.344 7.431 -0.486 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -8.093 8.586 -0.773 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -7.629 7.213 -1.758 1.00 0.00 H new ATOM 358 N TRP A 44 -8.890 6.155 0.334 1.00 0.00 N ATOM 359 CA TRP A 44 -9.258 5.219 1.433 1.00 0.00 C ATOM 360 C TRP A 44 -9.898 3.966 0.830 1.00 0.00 C ATOM 361 O TRP A 44 -10.682 4.044 -0.096 1.00 0.00 O ATOM 362 CB TRP A 44 -10.260 5.896 2.367 1.00 0.00 C ATOM 363 CG TRP A 44 -10.388 5.103 3.618 1.00 0.00 C ATOM 364 CD1 TRP A 44 -11.241 4.078 3.800 1.00 0.00 C ATOM 365 CD2 TRP A 44 -9.662 5.252 4.864 1.00 0.00 C ATOM 366 NE1 TRP A 44 -11.084 3.589 5.078 1.00 0.00 N ATOM 367 CE2 TRP A 44 -10.126 4.278 5.768 1.00 0.00 C ATOM 368 CE3 TRP A 44 -8.658 6.128 5.289 1.00 0.00 C ATOM 369 CZ2 TRP A 44 -9.623 4.167 7.049 1.00 0.00 C ATOM 370 CZ3 TRP A 44 -8.136 6.026 6.592 1.00 0.00 C ATOM 371 CH2 TRP A 44 -8.620 5.043 7.473 1.00 0.00 C ATOM 0 H TRP A 44 -9.591 6.256 -0.400 1.00 0.00 H new ATOM 0 HA TRP A 44 -8.365 4.946 1.995 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -9.930 6.909 2.598 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -11.230 5.981 1.877 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -11.935 3.700 3.064 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -11.617 2.809 5.462 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -8.282 6.884 4.616 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -10.002 3.409 7.718 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -7.361 6.705 6.916 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -8.219 4.965 8.473 1.00 0.00 H new ATOM 382 N GLU A 45 -9.575 2.811 1.343 1.00 0.00 N ATOM 383 CA GLU A 45 -10.170 1.560 0.792 1.00 0.00 C ATOM 384 C GLU A 45 -9.631 0.355 1.565 1.00 0.00 C ATOM 385 O GLU A 45 -8.646 0.448 2.269 1.00 0.00 O ATOM 386 CB GLU A 45 -9.798 1.426 -0.686 1.00 0.00 C ATOM 387 CG GLU A 45 -11.019 0.961 -1.481 1.00 0.00 C ATOM 388 CD GLU A 45 -10.580 -0.034 -2.557 1.00 0.00 C ATOM 389 OE1 GLU A 45 -9.609 0.251 -3.239 1.00 0.00 O ATOM 390 OE2 GLU A 45 -11.221 -1.064 -2.681 1.00 0.00 O ATOM 0 H GLU A 45 -8.926 2.679 2.119 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.255 1.599 0.891 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.443 2.382 -1.071 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.982 0.713 -0.803 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -11.744 0.495 -0.814 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -11.513 1.816 -1.942 1.00 0.00 H new ATOM 397 N ASP A 46 -10.269 -0.779 1.441 1.00 0.00 N ATOM 398 CA ASP A 46 -9.786 -1.983 2.172 1.00 0.00 C ATOM 399 C ASP A 46 -9.967 -1.763 3.673 1.00 0.00 C ATOM 400 O ASP A 46 -9.238 -2.300 4.484 1.00 0.00 O ATOM 401 CB ASP A 46 -8.307 -2.194 1.873 1.00 0.00 C ATOM 402 CG ASP A 46 -8.020 -3.689 1.729 1.00 0.00 C ATOM 403 OD1 ASP A 46 -8.616 -4.306 0.861 1.00 0.00 O ATOM 404 OD2 ASP A 46 -7.210 -4.193 2.490 1.00 0.00 O ATOM 0 H ASP A 46 -11.100 -0.922 0.867 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.353 -2.858 1.855 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -8.033 -1.671 0.957 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -7.700 -1.773 2.674 1.00 0.00 H new ATOM 409 N GLN A 47 -10.931 -0.974 4.045 1.00 0.00 N ATOM 410 CA GLN A 47 -11.164 -0.708 5.488 1.00 0.00 C ATOM 411 C GLN A 47 -9.904 -0.089 6.094 1.00 0.00 C ATOM 412 O GLN A 47 -9.733 -0.048 7.296 1.00 0.00 O ATOM 413 CB GLN A 47 -11.488 -2.024 6.189 1.00 0.00 C ATOM 414 CG GLN A 47 -12.375 -1.753 7.405 1.00 0.00 C ATOM 415 CD GLN A 47 -12.610 -3.060 8.166 1.00 0.00 C ATOM 416 OE1 GLN A 47 -13.619 -3.710 7.981 1.00 0.00 O ATOM 417 NE2 GLN A 47 -11.715 -3.473 9.020 1.00 0.00 N ATOM 0 H GLN A 47 -11.571 -0.499 3.409 1.00 0.00 H new ATOM 0 HA GLN A 47 -11.998 -0.017 5.613 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -11.995 -2.700 5.500 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -10.568 -2.518 6.500 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.902 -1.020 8.058 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -13.327 -1.329 7.087 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -10.868 -2.927 9.175 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -11.862 -4.342 9.533 1.00 0.00 H new ATOM 426 N ARG A 48 -9.026 0.397 5.263 1.00 0.00 N ATOM 427 CA ARG A 48 -7.773 1.023 5.772 1.00 0.00 C ATOM 428 C ARG A 48 -7.341 2.125 4.805 1.00 0.00 C ATOM 429 O ARG A 48 -7.646 2.085 3.629 1.00 0.00 O ATOM 430 CB ARG A 48 -6.674 -0.037 5.865 1.00 0.00 C ATOM 431 CG ARG A 48 -6.756 -0.741 7.221 1.00 0.00 C ATOM 432 CD ARG A 48 -5.531 -1.639 7.405 1.00 0.00 C ATOM 433 NE ARG A 48 -4.338 -0.796 7.694 1.00 0.00 N ATOM 434 CZ ARG A 48 -3.610 -1.036 8.751 1.00 0.00 C ATOM 435 NH1 ARG A 48 -3.372 -2.268 9.114 1.00 0.00 N ATOM 436 NH2 ARG A 48 -3.122 -0.047 9.446 1.00 0.00 N ATOM 0 H ARG A 48 -9.122 0.388 4.248 1.00 0.00 H new ATOM 0 HA ARG A 48 -7.947 1.447 6.761 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -6.785 -0.763 5.059 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -5.695 0.427 5.743 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -6.804 -0.004 8.023 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -7.668 -1.335 7.280 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -5.700 -2.341 8.222 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -5.362 -2.231 6.506 1.00 0.00 H new ATOM 0 HE ARG A 48 -4.090 -0.031 7.066 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -3.755 -3.042 8.572 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -2.803 -2.456 9.940 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -3.309 0.915 9.164 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -2.553 -0.236 10.272 1.00 0.00 H new ATOM 450 N SER A 49 -6.636 3.111 5.285 1.00 0.00 N ATOM 451 CA SER A 49 -6.193 4.212 4.385 1.00 0.00 C ATOM 452 C SER A 49 -5.321 3.640 3.266 1.00 0.00 C ATOM 453 O SER A 49 -4.453 2.821 3.499 1.00 0.00 O ATOM 454 CB SER A 49 -5.383 5.233 5.185 1.00 0.00 C ATOM 455 OG SER A 49 -4.724 4.571 6.257 1.00 0.00 O ATOM 0 H SER A 49 -6.348 3.202 6.259 1.00 0.00 H new ATOM 0 HA SER A 49 -7.068 4.698 3.953 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.653 5.722 4.540 1.00 0.00 H new ATOM 0 HB3 SER A 49 -6.039 6.013 5.572 1.00 0.00 H new ATOM 0 HG SER A 49 -4.202 5.221 6.772 1.00 0.00 H new ATOM 461 N CYS A 50 -5.538 4.071 2.055 1.00 0.00 N ATOM 462 CA CYS A 50 -4.713 3.560 0.922 1.00 0.00 C ATOM 463 C CYS A 50 -3.910 4.717 0.328 1.00 0.00 C ATOM 464 O CYS A 50 -4.347 5.850 0.325 1.00 0.00 O ATOM 465 CB CYS A 50 -5.623 2.956 -0.154 1.00 0.00 C ATOM 466 SG CYS A 50 -7.140 3.933 -0.293 1.00 0.00 S ATOM 0 H CYS A 50 -6.250 4.755 1.799 1.00 0.00 H new ATOM 0 HA CYS A 50 -4.034 2.788 1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -5.104 2.935 -1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -5.866 1.924 0.100 1.00 0.00 H new ATOM 471 N ILE A 51 -2.734 4.446 -0.168 1.00 0.00 N ATOM 472 CA ILE A 51 -1.906 5.534 -0.750 1.00 0.00 C ATOM 473 C ILE A 51 -1.879 5.400 -2.274 1.00 0.00 C ATOM 474 O ILE A 51 -1.621 4.344 -2.814 1.00 0.00 O ATOM 475 CB ILE A 51 -0.493 5.445 -0.172 1.00 0.00 C ATOM 476 CG1 ILE A 51 -0.455 6.187 1.149 1.00 0.00 C ATOM 477 CG2 ILE A 51 0.509 6.107 -1.103 1.00 0.00 C ATOM 478 CD1 ILE A 51 0.899 5.949 1.819 1.00 0.00 C ATOM 0 H ILE A 51 -2.313 3.517 -0.194 1.00 0.00 H new ATOM 0 HA ILE A 51 -2.331 6.506 -0.499 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.237 4.393 -0.045 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.611 7.253 0.986 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.261 5.842 1.797 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.508 6.033 -0.674 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.492 5.607 -2.071 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.247 7.157 -1.233 1.00 0.00 H new ATOM 0 HD11 ILE A 51 0.933 6.480 2.770 1.00 0.00 H new ATOM 0 HD12 ILE A 51 1.036 4.882 1.994 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.695 6.315 1.171 1.00 0.00 H new ATOM 490 N ALA A 52 -2.159 6.470 -2.959 1.00 0.00 N ATOM 491 CA ALA A 52 -2.183 6.437 -4.451 1.00 0.00 C ATOM 492 C ALA A 52 -1.032 5.594 -5.007 1.00 0.00 C ATOM 493 O ALA A 52 -0.119 5.240 -4.306 1.00 0.00 O ATOM 494 CB ALA A 52 -2.086 7.857 -4.985 1.00 0.00 C ATOM 0 H ALA A 52 -2.375 7.378 -2.547 1.00 0.00 H new ATOM 0 HA ALA A 52 -3.119 5.980 -4.772 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.103 7.838 -6.075 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.930 8.442 -4.619 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.155 8.311 -4.645 1.00 0.00 H new ATOM 500 N ARG A 53 -1.094 5.251 -6.270 1.00 0.00 N ATOM 501 CA ARG A 53 -0.039 4.393 -6.885 1.00 0.00 C ATOM 502 C ARG A 53 1.346 5.000 -6.719 1.00 0.00 C ATOM 503 O ARG A 53 2.121 4.559 -5.912 1.00 0.00 O ATOM 504 CB ARG A 53 -0.328 4.246 -8.380 1.00 0.00 C ATOM 505 CG ARG A 53 -0.562 2.780 -8.724 1.00 0.00 C ATOM 506 CD ARG A 53 -0.327 2.561 -10.220 1.00 0.00 C ATOM 507 NE ARG A 53 0.958 1.833 -10.419 1.00 0.00 N ATOM 508 CZ ARG A 53 0.974 0.703 -11.070 1.00 0.00 C ATOM 509 NH1 ARG A 53 0.107 -0.229 -10.780 1.00 0.00 N ATOM 510 NH2 ARG A 53 1.855 0.505 -12.011 1.00 0.00 N ATOM 0 H ARG A 53 -1.840 5.533 -6.906 1.00 0.00 H new ATOM 0 HA ARG A 53 -0.055 3.426 -6.383 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -1.204 4.836 -8.649 1.00 0.00 H new ATOM 0 HB3 ARG A 53 0.508 4.635 -8.960 1.00 0.00 H new ATOM 0 HG2 ARG A 53 0.110 2.148 -8.144 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -1.579 2.492 -8.459 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -1.151 1.990 -10.649 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.299 3.519 -10.739 1.00 0.00 H new ATOM 0 HE ARG A 53 1.825 2.219 -10.046 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -0.582 -0.073 -10.045 1.00 0.00 H new ATOM 0 HH12 ARG A 53 0.119 -1.113 -11.289 1.00 0.00 H new ATOM 0 HH21 ARG A 53 2.532 1.234 -12.238 1.00 0.00 H new ATOM 0 HH22 ARG A 53 1.868 -0.379 -12.520 1.00 0.00 H new ATOM 524 N SER A 54 1.702 5.973 -7.489 1.00 0.00 N ATOM 525 CA SER A 54 3.061 6.515 -7.342 1.00 0.00 C ATOM 526 C SER A 54 3.249 7.039 -5.921 1.00 0.00 C ATOM 527 O SER A 54 4.221 6.721 -5.265 1.00 0.00 O ATOM 528 CB SER A 54 3.294 7.637 -8.354 1.00 0.00 C ATOM 529 OG SER A 54 2.074 8.333 -8.572 1.00 0.00 O ATOM 0 H SER A 54 1.120 6.411 -8.203 1.00 0.00 H new ATOM 0 HA SER A 54 3.786 5.723 -7.531 1.00 0.00 H new ATOM 0 HB2 SER A 54 4.056 8.323 -7.985 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.664 7.225 -9.293 1.00 0.00 H new ATOM 0 HG SER A 54 2.220 9.054 -9.219 1.00 0.00 H new ATOM 535 N THR A 55 2.332 7.824 -5.418 1.00 0.00 N ATOM 536 CA THR A 55 2.505 8.318 -4.027 1.00 0.00 C ATOM 537 C THR A 55 2.808 7.117 -3.153 1.00 0.00 C ATOM 538 O THR A 55 3.461 7.215 -2.148 1.00 0.00 O ATOM 539 CB THR A 55 1.233 8.984 -3.524 1.00 0.00 C ATOM 540 OG1 THR A 55 0.971 10.152 -4.288 1.00 0.00 O ATOM 541 CG2 THR A 55 1.408 9.356 -2.047 1.00 0.00 C ATOM 0 H THR A 55 1.490 8.137 -5.900 1.00 0.00 H new ATOM 0 HA THR A 55 3.310 9.052 -3.996 1.00 0.00 H new ATOM 0 HB THR A 55 0.394 8.296 -3.628 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.150 10.578 -3.963 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.499 9.834 -1.682 1.00 0.00 H new ATOM 0 HG22 THR A 55 1.603 8.455 -1.466 1.00 0.00 H new ATOM 0 HG23 THR A 55 2.247 10.044 -1.942 1.00 0.00 H new ATOM 549 N CYS A 56 2.329 5.980 -3.551 1.00 0.00 N ATOM 550 CA CYS A 56 2.569 4.739 -2.770 1.00 0.00 C ATOM 551 C CYS A 56 3.982 4.257 -3.007 1.00 0.00 C ATOM 552 O CYS A 56 4.849 4.338 -2.160 1.00 0.00 O ATOM 553 CB CYS A 56 1.588 3.635 -3.260 1.00 0.00 C ATOM 554 SG CYS A 56 1.924 2.089 -2.422 1.00 0.00 S ATOM 0 H CYS A 56 1.773 5.853 -4.397 1.00 0.00 H new ATOM 0 HA CYS A 56 2.417 4.944 -1.710 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.560 3.943 -3.071 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.688 3.502 -4.337 1.00 0.00 H new ATOM 559 N ALA A 57 4.178 3.695 -4.136 1.00 0.00 N ATOM 560 CA ALA A 57 5.467 3.111 -4.486 1.00 0.00 C ATOM 561 C ALA A 57 6.382 4.092 -5.241 1.00 0.00 C ATOM 562 O ALA A 57 7.575 4.127 -5.018 1.00 0.00 O ATOM 563 CB ALA A 57 5.108 1.930 -5.339 1.00 0.00 C ATOM 0 H ALA A 57 3.467 3.613 -4.862 1.00 0.00 H new ATOM 0 HA ALA A 57 6.040 2.839 -3.599 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.018 1.420 -5.655 1.00 0.00 H new ATOM 0 HB2 ALA A 57 4.487 1.242 -4.765 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.558 2.269 -6.217 1.00 0.00 H new ATOM 569 N ALA A 58 5.856 4.876 -6.141 1.00 0.00 N ATOM 570 CA ALA A 58 6.742 5.820 -6.892 1.00 0.00 C ATOM 571 C ALA A 58 7.683 6.525 -5.913 1.00 0.00 C ATOM 572 O ALA A 58 8.751 6.975 -6.279 1.00 0.00 O ATOM 573 CB ALA A 58 5.901 6.863 -7.631 1.00 0.00 C ATOM 0 H ALA A 58 4.867 4.907 -6.389 1.00 0.00 H new ATOM 0 HA ALA A 58 7.324 5.255 -7.620 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.558 7.543 -8.173 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.237 6.362 -8.335 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.308 7.428 -6.912 1.00 0.00 H new ATOM 579 N GLN A 59 7.297 6.622 -4.670 1.00 0.00 N ATOM 580 CA GLN A 59 8.169 7.292 -3.666 1.00 0.00 C ATOM 581 C GLN A 59 9.614 6.813 -3.836 1.00 0.00 C ATOM 582 O GLN A 59 9.857 5.787 -4.438 1.00 0.00 O ATOM 583 CB GLN A 59 7.679 6.932 -2.265 1.00 0.00 C ATOM 584 CG GLN A 59 6.420 7.734 -1.945 1.00 0.00 C ATOM 585 CD GLN A 59 6.505 8.250 -0.511 1.00 0.00 C ATOM 586 OE1 GLN A 59 6.350 9.428 -0.268 1.00 0.00 O ATOM 587 NE2 GLN A 59 6.750 7.407 0.457 1.00 0.00 N ATOM 0 H GLN A 59 6.413 6.265 -4.307 1.00 0.00 H new ATOM 0 HA GLN A 59 8.129 8.372 -3.809 1.00 0.00 H new ATOM 0 HB2 GLN A 59 7.468 5.864 -2.205 1.00 0.00 H new ATOM 0 HB3 GLN A 59 8.456 7.145 -1.530 1.00 0.00 H new ATOM 0 HG2 GLN A 59 6.320 8.568 -2.639 1.00 0.00 H new ATOM 0 HG3 GLN A 59 5.535 7.109 -2.068 1.00 0.00 H new ATOM 0 HE21 GLN A 59 6.880 6.417 0.250 1.00 0.00 H new ATOM 0 HE22 GLN A 59 6.811 7.739 1.419 1.00 0.00 H new ATOM 596 N PRO A 60 10.531 7.574 -3.293 1.00 0.00 N ATOM 597 CA PRO A 60 11.968 7.253 -3.361 1.00 0.00 C ATOM 598 C PRO A 60 12.315 6.138 -2.366 1.00 0.00 C ATOM 599 O PRO A 60 11.520 5.778 -1.523 1.00 0.00 O ATOM 600 CB PRO A 60 12.650 8.569 -2.978 1.00 0.00 C ATOM 601 CG PRO A 60 11.606 9.386 -2.181 1.00 0.00 C ATOM 602 CD PRO A 60 10.223 8.826 -2.564 1.00 0.00 C ATOM 0 HA PRO A 60 12.282 6.890 -4.340 1.00 0.00 H new ATOM 0 HB2 PRO A 60 13.540 8.384 -2.377 1.00 0.00 H new ATOM 0 HB3 PRO A 60 12.972 9.112 -3.866 1.00 0.00 H new ATOM 0 HG2 PRO A 60 11.778 9.293 -1.109 1.00 0.00 H new ATOM 0 HG3 PRO A 60 11.676 10.446 -2.425 1.00 0.00 H new ATOM 0 HD2 PRO A 60 9.612 8.634 -1.682 1.00 0.00 H new ATOM 0 HD3 PRO A 60 9.669 9.526 -3.189 1.00 0.00 H new ATOM 610 N ALA A 61 13.495 5.588 -2.461 1.00 0.00 N ATOM 611 CA ALA A 61 13.885 4.497 -1.523 1.00 0.00 C ATOM 612 C ALA A 61 14.225 5.093 -0.154 1.00 0.00 C ATOM 613 O ALA A 61 14.610 6.241 -0.059 1.00 0.00 O ATOM 614 CB ALA A 61 15.108 3.762 -2.076 1.00 0.00 C ATOM 0 H ALA A 61 14.205 5.846 -3.146 1.00 0.00 H new ATOM 0 HA ALA A 61 13.056 3.797 -1.418 1.00 0.00 H new ATOM 0 HB1 ALA A 61 15.394 2.964 -1.391 1.00 0.00 H new ATOM 0 HB2 ALA A 61 14.867 3.335 -3.049 1.00 0.00 H new ATOM 0 HB3 ALA A 61 15.936 4.463 -2.183 1.00 0.00 H new ATOM 620 N PRO A 62 14.074 4.288 0.869 1.00 0.00 N ATOM 621 CA PRO A 62 13.605 2.894 0.741 1.00 0.00 C ATOM 622 C PRO A 62 12.083 2.851 0.566 1.00 0.00 C ATOM 623 O PRO A 62 11.476 1.798 0.581 1.00 0.00 O ATOM 624 CB PRO A 62 14.018 2.256 2.070 1.00 0.00 C ATOM 625 CG PRO A 62 14.170 3.417 3.082 1.00 0.00 C ATOM 626 CD PRO A 62 14.362 4.703 2.255 1.00 0.00 C ATOM 0 HA PRO A 62 14.023 2.380 -0.125 1.00 0.00 H new ATOM 0 HB2 PRO A 62 13.267 1.542 2.408 1.00 0.00 H new ATOM 0 HB3 PRO A 62 14.954 1.708 1.964 1.00 0.00 H new ATOM 0 HG2 PRO A 62 13.288 3.494 3.718 1.00 0.00 H new ATOM 0 HG3 PRO A 62 15.023 3.248 3.739 1.00 0.00 H new ATOM 0 HD2 PRO A 62 13.686 5.492 2.583 1.00 0.00 H new ATOM 0 HD3 PRO A 62 15.376 5.091 2.352 1.00 0.00 H new ATOM 634 N PHE A 63 11.465 3.987 0.397 1.00 0.00 N ATOM 635 CA PHE A 63 9.981 4.013 0.217 1.00 0.00 C ATOM 636 C PHE A 63 9.639 3.306 -1.091 1.00 0.00 C ATOM 637 O PHE A 63 10.498 3.121 -1.930 1.00 0.00 O ATOM 638 CB PHE A 63 9.494 5.463 0.126 1.00 0.00 C ATOM 639 CG PHE A 63 10.384 6.347 0.956 1.00 0.00 C ATOM 640 CD1 PHE A 63 10.553 6.066 2.306 1.00 0.00 C ATOM 641 CD2 PHE A 63 11.041 7.440 0.378 1.00 0.00 C ATOM 642 CE1 PHE A 63 11.376 6.875 3.094 1.00 0.00 C ATOM 643 CE2 PHE A 63 11.869 8.252 1.163 1.00 0.00 C ATOM 644 CZ PHE A 63 12.035 7.970 2.524 1.00 0.00 C ATOM 0 H PHE A 63 11.921 4.899 0.375 1.00 0.00 H new ATOM 0 HA PHE A 63 9.503 3.519 1.063 1.00 0.00 H new ATOM 0 HB2 PHE A 63 9.501 5.795 -0.912 1.00 0.00 H new ATOM 0 HB3 PHE A 63 8.464 5.534 0.477 1.00 0.00 H new ATOM 0 HD1 PHE A 63 10.047 5.220 2.748 1.00 0.00 H new ATOM 0 HD2 PHE A 63 10.909 7.657 -0.672 1.00 0.00 H new ATOM 0 HE1 PHE A 63 11.504 6.655 4.144 1.00 0.00 H new ATOM 0 HE2 PHE A 63 12.379 9.094 0.719 1.00 0.00 H new ATOM 0 HZ PHE A 63 12.670 8.596 3.133 1.00 0.00 H new ATOM 654 N GLY A 64 8.400 2.941 -1.323 1.00 0.00 N ATOM 655 CA GLY A 64 8.125 2.296 -2.661 1.00 0.00 C ATOM 656 C GLY A 64 7.181 1.081 -2.595 1.00 0.00 C ATOM 657 O GLY A 64 6.520 0.833 -1.622 1.00 0.00 O ATOM 0 H GLY A 64 7.606 3.049 -0.692 1.00 0.00 H new ATOM 0 HA2 GLY A 64 7.693 3.041 -3.329 1.00 0.00 H new ATOM 0 HA3 GLY A 64 9.071 1.983 -3.102 1.00 0.00 H new ATOM 661 N ILE A 65 7.111 0.318 -3.663 1.00 0.00 N ATOM 662 CA ILE A 65 6.197 -0.867 -3.678 1.00 0.00 C ATOM 663 C ILE A 65 6.677 -1.940 -2.701 1.00 0.00 C ATOM 664 O ILE A 65 7.836 -2.302 -2.659 1.00 0.00 O ATOM 665 CB ILE A 65 6.098 -1.460 -5.107 1.00 0.00 C ATOM 666 CG1 ILE A 65 4.871 -0.891 -5.836 1.00 0.00 C ATOM 667 CG2 ILE A 65 5.968 -2.989 -5.065 1.00 0.00 C ATOM 668 CD1 ILE A 65 5.313 -0.177 -7.115 1.00 0.00 C ATOM 0 H ILE A 65 7.645 0.465 -4.519 1.00 0.00 H new ATOM 0 HA ILE A 65 5.208 -0.531 -3.365 1.00 0.00 H new ATOM 0 HB ILE A 65 7.012 -1.189 -5.636 1.00 0.00 H new ATOM 0 HG12 ILE A 65 4.176 -1.695 -6.079 1.00 0.00 H new ATOM 0 HG13 ILE A 65 4.340 -0.196 -5.186 1.00 0.00 H new ATOM 0 HG21 ILE A 65 5.901 -3.376 -6.082 1.00 0.00 H new ATOM 0 HG22 ILE A 65 6.842 -3.415 -4.572 1.00 0.00 H new ATOM 0 HG23 ILE A 65 5.069 -3.263 -4.512 1.00 0.00 H new ATOM 0 HD11 ILE A 65 4.439 0.225 -7.628 1.00 0.00 H new ATOM 0 HD12 ILE A 65 5.991 0.638 -6.861 1.00 0.00 H new ATOM 0 HD13 ILE A 65 5.824 -0.884 -7.768 1.00 0.00 H new ATOM 680 N VAL A 66 5.759 -2.466 -1.942 1.00 0.00 N ATOM 681 CA VAL A 66 6.092 -3.543 -0.977 1.00 0.00 C ATOM 682 C VAL A 66 5.113 -4.694 -1.207 1.00 0.00 C ATOM 683 O VAL A 66 4.091 -4.526 -1.851 1.00 0.00 O ATOM 684 CB VAL A 66 5.943 -3.029 0.455 1.00 0.00 C ATOM 685 CG1 VAL A 66 6.931 -3.761 1.366 1.00 0.00 C ATOM 686 CG2 VAL A 66 6.231 -1.527 0.495 1.00 0.00 C ATOM 0 H VAL A 66 4.777 -2.189 -1.951 1.00 0.00 H new ATOM 0 HA VAL A 66 7.121 -3.873 -1.122 1.00 0.00 H new ATOM 0 HB VAL A 66 4.925 -3.212 0.800 1.00 0.00 H new ATOM 0 HG11 VAL A 66 6.825 -3.394 2.387 1.00 0.00 H new ATOM 0 HG12 VAL A 66 6.725 -4.831 1.341 1.00 0.00 H new ATOM 0 HG13 VAL A 66 7.948 -3.580 1.019 1.00 0.00 H new ATOM 0 HG21 VAL A 66 6.124 -1.163 1.517 1.00 0.00 H new ATOM 0 HG22 VAL A 66 7.248 -1.342 0.148 1.00 0.00 H new ATOM 0 HG23 VAL A 66 5.527 -1.004 -0.152 1.00 0.00 H new ATOM 696 N GLY A 67 5.408 -5.858 -0.697 1.00 0.00 N ATOM 697 CA GLY A 67 4.487 -7.012 -0.895 1.00 0.00 C ATOM 698 C GLY A 67 4.092 -7.592 0.465 1.00 0.00 C ATOM 699 O GLY A 67 3.858 -6.871 1.413 1.00 0.00 O ATOM 0 H GLY A 67 6.246 -6.060 -0.152 1.00 0.00 H new ATOM 0 HA2 GLY A 67 3.597 -6.692 -1.437 1.00 0.00 H new ATOM 0 HA3 GLY A 67 4.972 -7.777 -1.501 1.00 0.00 H new ATOM 703 N SER A 68 4.016 -8.891 0.566 1.00 0.00 N ATOM 704 CA SER A 68 3.636 -9.517 1.865 1.00 0.00 C ATOM 705 C SER A 68 4.890 -10.053 2.560 1.00 0.00 C ATOM 706 O SER A 68 5.467 -11.039 2.146 1.00 0.00 O ATOM 707 CB SER A 68 2.663 -10.668 1.610 1.00 0.00 C ATOM 708 OG SER A 68 1.457 -10.430 2.324 1.00 0.00 O ATOM 0 H SER A 68 4.200 -9.546 -0.194 1.00 0.00 H new ATOM 0 HA SER A 68 3.159 -8.772 2.502 1.00 0.00 H new ATOM 0 HB2 SER A 68 2.456 -10.755 0.543 1.00 0.00 H new ATOM 0 HB3 SER A 68 3.107 -11.612 1.927 1.00 0.00 H new ATOM 0 HG SER A 68 0.830 -11.165 2.161 1.00 0.00 H new ATOM 714 N GLY A 69 5.317 -9.411 3.612 1.00 0.00 N ATOM 715 CA GLY A 69 6.532 -9.884 4.332 1.00 0.00 C ATOM 716 C GLY A 69 7.736 -9.034 3.920 1.00 0.00 C ATOM 717 O GLY A 69 8.519 -8.690 4.790 1.00 0.00 O ATOM 718 OXT GLY A 69 7.853 -8.741 2.741 1.00 0.00 O ATOM 0 H GLY A 69 4.877 -8.579 4.004 1.00 0.00 H new ATOM 0 HA2 GLY A 69 6.378 -9.817 5.409 1.00 0.00 H new ATOM 0 HA3 GLY A 69 6.719 -10.933 4.101 1.00 0.00 H new TER 722 GLY A 69