USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 328 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 13 ASN : amide:sc= 0.906 K(o=2,f=-4.9!) USER MOD Set 1.2: A 39 LYS NZ :NH3+ -111:sc= 1.05 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 159:sc= -2.29 (180deg=-3.23!) USER MOD Single : A 16 SER OG : rot -27:sc= 0.0261 USER MOD Single : A 17 GLN : amide:sc= -3.77! K(o=-3.8!,f=-1.3) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 47:sc= 1.2 USER MOD Single : A 22 GLN : amide:sc=-0.000422 K(o=-0.00042,f=-0.89) USER MOD Single : A 25 GLN : amide:sc= -0.227 K(o=-0.23,f=-1.5) USER MOD Single : A 26 LYS NZ :NH3+ -177:sc= 1.19 (180deg=1.1) USER MOD Single : A 32 GLN : amide:sc= -0.892 K(o=-0.89,f=-2.1!) USER MOD Single : A 33 ASN : amide:sc= -0.717 X(o=-0.72,f=-0.92) USER MOD Single : A 34 ASN : amide:sc= -0.887 K(o=-0.89,f=-2.7!) USER MOD Single : A 37 MET CE :methyl 160:sc= -0.113 (180deg=-0.653) USER MOD Single : A 40 ASN : amide:sc= -0.0875 K(o=-0.087,f=-1.8!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 79 N LEU A 7 -4.464 10.961 -4.743 1.00 0.00 N ATOM 80 CA LEU A 7 -3.252 10.357 -4.216 1.00 0.00 C ATOM 81 C LEU A 7 -3.638 9.061 -3.514 1.00 0.00 C ATOM 82 O LEU A 7 -2.978 8.033 -3.653 1.00 0.00 O ATOM 83 CB LEU A 7 -2.560 11.336 -3.252 1.00 0.00 C ATOM 84 CG LEU A 7 -1.086 11.048 -2.941 1.00 0.00 C ATOM 85 CD1 LEU A 7 -0.946 9.760 -2.158 1.00 0.00 C ATOM 86 CD2 LEU A 7 -0.268 10.994 -4.222 1.00 0.00 C ATOM 0 HA LEU A 7 -2.547 10.134 -5.017 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.632 12.339 -3.672 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.114 11.342 -2.313 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.701 11.862 -2.326 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.107 9.575 -1.948 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.494 9.843 -1.219 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.350 8.933 -2.742 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.775 10.789 -3.980 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.653 10.204 -4.867 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.339 11.951 -4.739 1.00 0.00 H new ATOM 98 N SER A 8 -4.732 9.121 -2.778 1.00 0.00 N ATOM 99 CA SER A 8 -5.280 7.947 -2.124 1.00 0.00 C ATOM 100 C SER A 8 -5.695 6.908 -3.167 1.00 0.00 C ATOM 101 O SER A 8 -5.630 5.705 -2.925 1.00 0.00 O ATOM 102 CB SER A 8 -6.459 8.369 -1.252 1.00 0.00 C ATOM 103 OG SER A 8 -7.072 7.260 -0.617 1.00 0.00 O ATOM 0 H SER A 8 -5.262 9.977 -2.617 1.00 0.00 H new ATOM 0 HA SER A 8 -4.524 7.486 -1.488 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.117 9.076 -0.496 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.196 8.889 -1.865 1.00 0.00 H new ATOM 0 HG SER A 8 -7.821 7.571 -0.067 1.00 0.00 H new ATOM 109 N SER A 9 -6.099 7.394 -4.335 1.00 0.00 N ATOM 110 CA SER A 9 -6.419 6.546 -5.471 1.00 0.00 C ATOM 111 C SER A 9 -5.202 5.725 -5.908 1.00 0.00 C ATOM 112 O SER A 9 -5.349 4.612 -6.411 1.00 0.00 O ATOM 113 CB SER A 9 -6.947 7.402 -6.624 1.00 0.00 C ATOM 114 OG SER A 9 -8.230 7.924 -6.326 1.00 0.00 O ATOM 0 H SER A 9 -6.213 8.391 -4.519 1.00 0.00 H new ATOM 0 HA SER A 9 -7.196 5.842 -5.173 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.255 8.221 -6.820 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.997 6.802 -7.533 1.00 0.00 H new ATOM 0 HG SER A 9 -8.544 8.469 -7.078 1.00 0.00 H new ATOM 120 N GLU A 10 -4.003 6.279 -5.722 1.00 0.00 N ATOM 121 CA GLU A 10 -2.775 5.520 -5.950 1.00 0.00 C ATOM 122 C GLU A 10 -2.733 4.312 -5.017 1.00 0.00 C ATOM 123 O GLU A 10 -2.507 3.180 -5.451 1.00 0.00 O ATOM 124 CB GLU A 10 -1.538 6.393 -5.726 1.00 0.00 C ATOM 125 CG GLU A 10 -1.463 7.603 -6.638 1.00 0.00 C ATOM 126 CD GLU A 10 -1.484 7.236 -8.107 1.00 0.00 C ATOM 127 OE1 GLU A 10 -0.419 6.910 -8.664 1.00 0.00 O ATOM 128 OE2 GLU A 10 -2.571 7.280 -8.718 1.00 0.00 O ATOM 0 H GLU A 10 -3.857 7.241 -5.417 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.770 5.181 -6.986 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.527 6.731 -4.690 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.645 5.785 -5.872 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.300 8.267 -6.422 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.551 8.159 -6.421 1.00 0.00 H new ATOM 135 N ILE A 11 -2.968 4.555 -3.733 1.00 0.00 N ATOM 136 CA ILE A 11 -3.093 3.476 -2.761 1.00 0.00 C ATOM 137 C ILE A 11 -4.147 2.471 -3.208 1.00 0.00 C ATOM 138 O ILE A 11 -3.918 1.263 -3.185 1.00 0.00 O ATOM 139 CB ILE A 11 -3.456 4.015 -1.356 1.00 0.00 C ATOM 140 CG1 ILE A 11 -2.242 4.666 -0.710 1.00 0.00 C ATOM 141 CG2 ILE A 11 -4.009 2.914 -0.472 1.00 0.00 C ATOM 142 CD1 ILE A 11 -1.987 6.079 -1.175 1.00 0.00 C ATOM 0 H ILE A 11 -3.076 5.490 -3.341 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.124 2.982 -2.700 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.235 4.769 -1.473 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.376 4.668 0.372 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.361 4.060 -0.921 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.255 3.323 0.508 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.908 2.499 -0.928 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.262 2.128 -0.360 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.106 6.475 -0.670 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.820 6.083 -2.252 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.850 6.701 -0.939 1.00 0.00 H new ATOM 154 N GLU A 12 -5.289 2.983 -3.640 1.00 0.00 N ATOM 155 CA GLU A 12 -6.378 2.141 -4.107 1.00 0.00 C ATOM 156 C GLU A 12 -5.939 1.273 -5.290 1.00 0.00 C ATOM 157 O GLU A 12 -6.502 0.205 -5.526 1.00 0.00 O ATOM 158 CB GLU A 12 -7.590 2.991 -4.473 1.00 0.00 C ATOM 159 CG GLU A 12 -8.119 3.791 -3.297 1.00 0.00 C ATOM 160 CD GLU A 12 -8.652 2.922 -2.175 1.00 0.00 C ATOM 161 OE1 GLU A 12 -7.848 2.447 -1.346 1.00 0.00 O ATOM 162 OE2 GLU A 12 -9.882 2.729 -2.100 1.00 0.00 O ATOM 0 H GLU A 12 -5.486 3.983 -3.677 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.661 1.471 -3.295 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.321 3.673 -5.280 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.381 2.344 -4.853 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.322 4.425 -2.909 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.913 4.453 -3.644 1.00 0.00 H new ATOM 169 N ASN A 13 -4.929 1.732 -6.025 1.00 0.00 N ATOM 170 CA ASN A 13 -4.389 0.973 -7.149 1.00 0.00 C ATOM 171 C ASN A 13 -3.763 -0.343 -6.692 1.00 0.00 C ATOM 172 O ASN A 13 -4.115 -1.403 -7.209 1.00 0.00 O ATOM 173 CB ASN A 13 -3.363 1.807 -7.917 1.00 0.00 C ATOM 174 CG ASN A 13 -2.464 0.960 -8.800 1.00 0.00 C ATOM 175 OD1 ASN A 13 -1.371 0.566 -8.392 1.00 0.00 O ATOM 176 ND2 ASN A 13 -2.916 0.666 -10.007 1.00 0.00 N ATOM 0 H ASN A 13 -4.468 2.627 -5.862 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.221 0.735 -7.812 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.884 2.540 -8.533 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.750 2.364 -7.209 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -2.354 0.094 -10.637 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.827 1.011 -10.308 1.00 0.00 H new ATOM 183 N LEU A 14 -2.862 -0.304 -5.709 1.00 0.00 N ATOM 184 CA LEU A 14 -2.259 -1.554 -5.238 1.00 0.00 C ATOM 185 C LEU A 14 -3.222 -2.283 -4.305 1.00 0.00 C ATOM 186 O LEU A 14 -3.142 -3.500 -4.120 1.00 0.00 O ATOM 187 CB LEU A 14 -0.845 -1.405 -4.614 1.00 0.00 C ATOM 188 CG LEU A 14 -0.607 -0.349 -3.529 1.00 0.00 C ATOM 189 CD1 LEU A 14 -0.722 1.048 -4.098 1.00 0.00 C ATOM 190 CD2 LEU A 14 -1.551 -0.546 -2.366 1.00 0.00 C ATOM 0 H LEU A 14 -2.543 0.543 -5.238 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.090 -2.160 -6.128 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.569 -2.372 -4.194 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.149 -1.200 -5.427 1.00 0.00 H new ATOM 0 HG LEU A 14 0.410 -0.473 -3.156 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.549 1.778 -3.308 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.020 1.182 -4.885 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.720 1.191 -4.512 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.361 0.216 -1.610 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.580 -0.463 -2.715 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.393 -1.534 -1.933 1.00 0.00 H new ATOM 202 N MET A 15 -4.125 -1.513 -3.718 1.00 0.00 N ATOM 203 CA MET A 15 -5.207 -2.045 -2.903 1.00 0.00 C ATOM 204 C MET A 15 -6.083 -2.973 -3.728 1.00 0.00 C ATOM 205 O MET A 15 -6.513 -4.026 -3.259 1.00 0.00 O ATOM 206 CB MET A 15 -6.045 -0.888 -2.372 1.00 0.00 C ATOM 207 CG MET A 15 -5.682 -0.433 -0.968 1.00 0.00 C ATOM 208 SD MET A 15 -6.722 -1.187 0.306 1.00 0.00 S ATOM 209 CE MET A 15 -6.527 -2.937 -0.011 1.00 0.00 C ATOM 0 H MET A 15 -4.128 -0.496 -3.794 1.00 0.00 H new ATOM 0 HA MET A 15 -4.785 -2.611 -2.072 1.00 0.00 H new ATOM 0 HB2 MET A 15 -5.943 -0.042 -3.051 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.095 -1.182 -2.384 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.638 -0.678 -0.770 1.00 0.00 H new ATOM 0 HG3 MET A 15 -5.772 0.652 -0.908 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.788 -3.500 0.885 1.00 0.00 H new ATOM 0 HE2 MET A 15 -7.182 -3.234 -0.830 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.492 -3.145 -0.281 1.00 0.00 H new ATOM 219 N SER A 16 -6.314 -2.580 -4.971 1.00 0.00 N ATOM 220 CA SER A 16 -7.144 -3.341 -5.889 1.00 0.00 C ATOM 221 C SER A 16 -6.439 -4.637 -6.285 1.00 0.00 C ATOM 222 O SER A 16 -7.040 -5.537 -6.875 1.00 0.00 O ATOM 223 CB SER A 16 -7.445 -2.494 -7.128 1.00 0.00 C ATOM 224 OG SER A 16 -8.471 -3.062 -7.922 1.00 0.00 O ATOM 0 H SER A 16 -5.931 -1.724 -5.371 1.00 0.00 H new ATOM 0 HA SER A 16 -8.083 -3.598 -5.399 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.739 -1.491 -6.819 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.539 -2.391 -7.725 1.00 0.00 H new ATOM 0 HG SER A 16 -8.486 -4.033 -7.791 1.00 0.00 H new ATOM 230 N GLN A 17 -5.155 -4.725 -5.950 1.00 0.00 N ATOM 231 CA GLN A 17 -4.380 -5.917 -6.230 1.00 0.00 C ATOM 232 C GLN A 17 -4.540 -6.929 -5.099 1.00 0.00 C ATOM 233 O GLN A 17 -4.330 -8.125 -5.292 1.00 0.00 O ATOM 234 CB GLN A 17 -2.908 -5.553 -6.424 1.00 0.00 C ATOM 235 CG GLN A 17 -2.689 -4.536 -7.536 1.00 0.00 C ATOM 236 CD GLN A 17 -1.262 -4.052 -7.632 1.00 0.00 C ATOM 237 OE1 GLN A 17 -0.783 -3.692 -8.707 1.00 0.00 O ATOM 238 NE2 GLN A 17 -0.571 -4.033 -6.509 1.00 0.00 N ATOM 0 H GLN A 17 -4.634 -3.982 -5.484 1.00 0.00 H new ATOM 0 HA GLN A 17 -4.748 -6.370 -7.150 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.512 -5.153 -5.490 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.342 -6.457 -6.649 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -2.979 -4.981 -8.488 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -3.345 -3.681 -7.371 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.005 -4.340 -5.638 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.397 -3.712 -6.511 1.00 0.00 H new ATOM 247 N GLY A 18 -4.914 -6.443 -3.917 1.00 0.00 N ATOM 248 CA GLY A 18 -5.166 -7.328 -2.793 1.00 0.00 C ATOM 249 C GLY A 18 -4.316 -7.006 -1.583 1.00 0.00 C ATOM 250 O GLY A 18 -4.539 -7.553 -0.501 1.00 0.00 O ATOM 0 H GLY A 18 -5.047 -5.451 -3.718 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.219 -7.265 -2.517 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.977 -8.357 -3.099 1.00 0.00 H new ATOM 254 N TYR A 19 -3.345 -6.115 -1.764 1.00 0.00 N ATOM 255 CA TYR A 19 -2.388 -5.795 -0.702 1.00 0.00 C ATOM 256 C TYR A 19 -3.079 -5.217 0.535 1.00 0.00 C ATOM 257 O TYR A 19 -4.216 -4.761 0.467 1.00 0.00 O ATOM 258 CB TYR A 19 -1.333 -4.829 -1.227 1.00 0.00 C ATOM 259 CG TYR A 19 -0.325 -5.488 -2.143 1.00 0.00 C ATOM 260 CD1 TYR A 19 0.563 -6.441 -1.657 1.00 0.00 C ATOM 261 CD2 TYR A 19 -0.261 -5.163 -3.490 1.00 0.00 C ATOM 262 CE1 TYR A 19 1.491 -7.043 -2.484 1.00 0.00 C ATOM 263 CE2 TYR A 19 0.663 -5.764 -4.322 1.00 0.00 C ATOM 264 CZ TYR A 19 1.532 -6.705 -3.815 1.00 0.00 C ATOM 265 OH TYR A 19 2.454 -7.301 -4.646 1.00 0.00 O ATOM 0 H TYR A 19 -3.198 -5.601 -2.633 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.905 -6.723 -0.396 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.826 -4.019 -1.763 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.809 -4.380 -0.383 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.526 -6.716 -0.613 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.943 -4.430 -3.894 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.180 -7.774 -2.087 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.704 -5.497 -5.368 1.00 0.00 H new ATOM 0 HH TYR A 19 2.349 -6.952 -5.555 1.00 0.00 H new ATOM 275 N SER A 20 -2.376 -5.231 1.660 1.00 0.00 N ATOM 276 CA SER A 20 -2.981 -4.909 2.954 1.00 0.00 C ATOM 277 C SER A 20 -2.670 -3.484 3.407 1.00 0.00 C ATOM 278 O SER A 20 -1.519 -3.049 3.401 1.00 0.00 O ATOM 279 CB SER A 20 -2.493 -5.891 4.012 1.00 0.00 C ATOM 280 OG SER A 20 -2.809 -7.227 3.651 1.00 0.00 O ATOM 0 H SER A 20 -1.384 -5.462 1.707 1.00 0.00 H new ATOM 0 HA SER A 20 -4.061 -4.988 2.830 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.415 -5.790 4.137 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.949 -5.653 4.973 1.00 0.00 H new ATOM 0 HG SER A 20 -2.484 -7.839 4.344 1.00 0.00 H new ATOM 286 N TYR A 21 -3.726 -2.797 3.854 1.00 0.00 N ATOM 287 CA TYR A 21 -3.690 -1.367 4.192 1.00 0.00 C ATOM 288 C TYR A 21 -2.609 -1.025 5.206 1.00 0.00 C ATOM 289 O TYR A 21 -2.019 0.053 5.144 1.00 0.00 O ATOM 290 CB TYR A 21 -5.035 -0.921 4.771 1.00 0.00 C ATOM 291 CG TYR A 21 -5.903 -0.123 3.825 1.00 0.00 C ATOM 292 CD1 TYR A 21 -5.370 0.906 3.057 1.00 0.00 C ATOM 293 CD2 TYR A 21 -7.264 -0.382 3.722 1.00 0.00 C ATOM 294 CE1 TYR A 21 -6.169 1.653 2.211 1.00 0.00 C ATOM 295 CE2 TYR A 21 -8.069 0.359 2.877 1.00 0.00 C ATOM 296 CZ TYR A 21 -7.518 1.374 2.122 1.00 0.00 C ATOM 297 OH TYR A 21 -8.317 2.116 1.283 1.00 0.00 O ATOM 0 H TYR A 21 -4.643 -3.222 3.994 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.470 -0.845 3.261 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.588 -1.805 5.090 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.849 -0.322 5.663 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.315 1.126 3.122 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.700 -1.175 4.311 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.740 2.451 1.623 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.125 0.144 2.808 1.00 0.00 H new ATOM 0 HH TYR A 21 -7.884 2.200 0.408 1.00 0.00 H new ATOM 307 N GLN A 22 -2.372 -1.925 6.155 1.00 0.00 N ATOM 308 CA GLN A 22 -1.420 -1.658 7.230 1.00 0.00 C ATOM 309 C GLN A 22 -0.014 -1.468 6.676 1.00 0.00 C ATOM 310 O GLN A 22 0.646 -0.465 6.956 1.00 0.00 O ATOM 311 CB GLN A 22 -1.443 -2.773 8.286 1.00 0.00 C ATOM 312 CG GLN A 22 -1.294 -4.183 7.731 1.00 0.00 C ATOM 313 CD GLN A 22 -1.200 -5.229 8.830 1.00 0.00 C ATOM 314 OE1 GLN A 22 -0.700 -4.958 9.923 1.00 0.00 O ATOM 315 NE2 GLN A 22 -1.690 -6.427 8.555 1.00 0.00 N ATOM 0 H GLN A 22 -2.822 -2.839 6.203 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.723 -0.731 7.717 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.641 -2.593 9.001 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.381 -2.712 8.837 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.145 -4.410 7.088 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.401 -4.233 7.108 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.096 -6.614 7.638 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.661 -7.164 9.260 1.00 0.00 H new ATOM 324 N ASP A 23 0.428 -2.418 5.870 1.00 0.00 N ATOM 325 CA ASP A 23 1.746 -2.346 5.270 1.00 0.00 C ATOM 326 C ASP A 23 1.744 -1.405 4.077 1.00 0.00 C ATOM 327 O ASP A 23 2.784 -0.890 3.691 1.00 0.00 O ATOM 328 CB ASP A 23 2.230 -3.722 4.843 1.00 0.00 C ATOM 329 CG ASP A 23 2.374 -4.682 6.003 1.00 0.00 C ATOM 330 OD1 ASP A 23 3.453 -4.702 6.632 1.00 0.00 O ATOM 331 OD2 ASP A 23 1.412 -5.421 6.288 1.00 0.00 O ATOM 0 H ASP A 23 -0.108 -3.248 5.617 1.00 0.00 H new ATOM 0 HA ASP A 23 2.430 -1.958 6.024 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.531 -4.139 4.118 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.191 -3.623 4.338 1.00 0.00 H new ATOM 336 N ILE A 24 0.576 -1.200 3.482 1.00 0.00 N ATOM 337 CA ILE A 24 0.412 -0.199 2.430 1.00 0.00 C ATOM 338 C ILE A 24 0.791 1.179 2.960 1.00 0.00 C ATOM 339 O ILE A 24 1.585 1.895 2.350 1.00 0.00 O ATOM 340 CB ILE A 24 -1.048 -0.176 1.911 1.00 0.00 C ATOM 341 CG1 ILE A 24 -1.293 -1.344 0.960 1.00 0.00 C ATOM 342 CG2 ILE A 24 -1.388 1.150 1.239 1.00 0.00 C ATOM 343 CD1 ILE A 24 -2.752 -1.539 0.604 1.00 0.00 C ATOM 0 H ILE A 24 -0.275 -1.714 3.709 1.00 0.00 H new ATOM 0 HA ILE A 24 1.069 -0.463 1.602 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.708 -0.281 2.772 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.723 -1.183 0.045 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.913 -2.259 1.415 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.420 1.126 0.889 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.266 1.963 1.955 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.721 1.310 0.392 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.851 -2.386 -0.075 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.325 -1.732 1.511 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.132 -0.640 0.119 1.00 0.00 H new ATOM 355 N GLN A 25 0.230 1.531 4.108 1.00 0.00 N ATOM 356 CA GLN A 25 0.537 2.792 4.755 1.00 0.00 C ATOM 357 C GLN A 25 2.016 2.812 5.133 1.00 0.00 C ATOM 358 O GLN A 25 2.703 3.823 4.983 1.00 0.00 O ATOM 359 CB GLN A 25 -0.356 2.960 5.985 1.00 0.00 C ATOM 360 CG GLN A 25 -0.539 4.405 6.431 1.00 0.00 C ATOM 361 CD GLN A 25 0.659 4.962 7.175 1.00 0.00 C ATOM 362 OE1 GLN A 25 1.391 4.231 7.839 1.00 0.00 O ATOM 363 NE2 GLN A 25 0.859 6.266 7.080 1.00 0.00 N ATOM 0 H GLN A 25 -0.444 0.954 4.611 1.00 0.00 H new ATOM 0 HA GLN A 25 0.344 3.625 4.079 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.335 2.531 5.771 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.069 2.388 6.810 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.735 5.025 5.556 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.418 4.471 7.072 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.229 6.839 6.519 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.643 6.699 7.568 1.00 0.00 H new ATOM 372 N LYS A 26 2.491 1.662 5.596 1.00 0.00 N ATOM 373 CA LYS A 26 3.900 1.459 5.919 1.00 0.00 C ATOM 374 C LYS A 26 4.792 1.725 4.710 1.00 0.00 C ATOM 375 O LYS A 26 5.809 2.405 4.813 1.00 0.00 O ATOM 376 CB LYS A 26 4.085 0.030 6.419 1.00 0.00 C ATOM 377 CG LYS A 26 3.888 -0.124 7.914 1.00 0.00 C ATOM 378 CD LYS A 26 3.893 -1.587 8.316 1.00 0.00 C ATOM 379 CE LYS A 26 5.227 -2.252 8.009 1.00 0.00 C ATOM 380 NZ LYS A 26 5.196 -3.707 8.305 1.00 0.00 N ATOM 0 H LYS A 26 1.909 0.841 5.759 1.00 0.00 H new ATOM 0 HA LYS A 26 4.194 2.165 6.696 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.381 -0.621 5.900 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.087 -0.310 6.157 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.679 0.405 8.445 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.944 0.335 8.209 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.681 -1.672 9.382 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.096 -2.111 7.790 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.477 -2.099 6.959 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.014 -1.778 8.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.136 -4.117 8.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.932 -3.853 9.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.498 -4.172 7.690 1.00 0.00 H new ATOM 394 N ALA A 27 4.398 1.200 3.559 1.00 0.00 N ATOM 395 CA ALA A 27 5.138 1.410 2.325 1.00 0.00 C ATOM 396 C ALA A 27 5.221 2.891 1.990 1.00 0.00 C ATOM 397 O ALA A 27 6.243 3.371 1.520 1.00 0.00 O ATOM 398 CB ALA A 27 4.491 0.651 1.179 1.00 0.00 C ATOM 0 H ALA A 27 3.564 0.622 3.455 1.00 0.00 H new ATOM 0 HA ALA A 27 6.150 1.031 2.470 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.059 0.820 0.264 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.481 -0.415 1.408 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.468 1.002 1.042 1.00 0.00 H new ATOM 404 N LEU A 28 4.145 3.610 2.259 1.00 0.00 N ATOM 405 CA LEU A 28 4.077 5.032 1.966 1.00 0.00 C ATOM 406 C LEU A 28 5.087 5.830 2.785 1.00 0.00 C ATOM 407 O LEU A 28 5.685 6.774 2.279 1.00 0.00 O ATOM 408 CB LEU A 28 2.673 5.548 2.243 1.00 0.00 C ATOM 409 CG LEU A 28 1.596 4.997 1.314 1.00 0.00 C ATOM 410 CD1 LEU A 28 0.226 5.199 1.931 1.00 0.00 C ATOM 411 CD2 LEU A 28 1.680 5.666 -0.051 1.00 0.00 C ATOM 0 H LEU A 28 3.300 3.229 2.683 1.00 0.00 H new ATOM 0 HA LEU A 28 4.322 5.165 0.912 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.407 5.303 3.271 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.678 6.635 2.166 1.00 0.00 H new ATOM 0 HG LEU A 28 1.759 3.928 1.177 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.537 4.803 1.261 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.177 4.677 2.886 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.052 6.263 2.090 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.905 5.262 -0.702 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.536 6.741 0.061 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.659 5.475 -0.490 1.00 0.00 H new ATOM 423 N VAL A 29 5.281 5.454 4.046 1.00 0.00 N ATOM 424 CA VAL A 29 6.170 6.212 4.918 1.00 0.00 C ATOM 425 C VAL A 29 7.625 6.070 4.481 1.00 0.00 C ATOM 426 O VAL A 29 8.417 6.999 4.638 1.00 0.00 O ATOM 427 CB VAL A 29 6.023 5.818 6.408 1.00 0.00 C ATOM 428 CG1 VAL A 29 4.561 5.786 6.817 1.00 0.00 C ATOM 429 CG2 VAL A 29 6.681 4.484 6.705 1.00 0.00 C ATOM 0 H VAL A 29 4.842 4.642 4.481 1.00 0.00 H new ATOM 0 HA VAL A 29 5.871 7.256 4.824 1.00 0.00 H new ATOM 0 HB VAL A 29 6.535 6.580 6.995 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.483 5.507 7.868 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.120 6.772 6.670 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.028 5.056 6.207 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.556 4.244 7.761 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.217 3.706 6.098 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.744 4.542 6.470 1.00 0.00 H new ATOM 439 N ILE A 30 7.971 4.923 3.905 1.00 0.00 N ATOM 440 CA ILE A 30 9.313 4.715 3.404 1.00 0.00 C ATOM 441 C ILE A 30 9.406 5.245 1.979 1.00 0.00 C ATOM 442 O ILE A 30 10.454 5.712 1.536 1.00 0.00 O ATOM 443 CB ILE A 30 9.744 3.215 3.518 1.00 0.00 C ATOM 444 CG1 ILE A 30 10.907 2.867 2.574 1.00 0.00 C ATOM 445 CG2 ILE A 30 8.563 2.275 3.293 1.00 0.00 C ATOM 446 CD1 ILE A 30 10.482 2.508 1.168 1.00 0.00 C ATOM 0 H ILE A 30 7.341 4.131 3.777 1.00 0.00 H new ATOM 0 HA ILE A 30 10.018 5.272 4.021 1.00 0.00 H new ATOM 0 HB ILE A 30 10.102 3.073 4.538 1.00 0.00 H new ATOM 0 HG12 ILE A 30 11.589 3.716 2.529 1.00 0.00 H new ATOM 0 HG13 ILE A 30 11.465 2.032 2.997 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.899 1.242 3.379 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.795 2.471 4.041 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.151 2.440 2.298 1.00 0.00 H new ATOM 0 HD11 ILE A 30 11.363 2.277 0.569 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.825 1.639 1.197 1.00 0.00 H new ATOM 0 HD13 ILE A 30 9.951 3.349 0.722 1.00 0.00 H new ATOM 458 N ALA A 31 8.276 5.220 1.290 1.00 0.00 N ATOM 459 CA ALA A 31 8.219 5.633 -0.097 1.00 0.00 C ATOM 460 C ALA A 31 7.898 7.103 -0.253 1.00 0.00 C ATOM 461 O ALA A 31 7.590 7.529 -1.352 1.00 0.00 O ATOM 462 CB ALA A 31 7.179 4.828 -0.856 1.00 0.00 C ATOM 0 H ALA A 31 7.382 4.915 1.675 1.00 0.00 H new ATOM 0 HA ALA A 31 9.212 5.452 -0.508 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.153 5.155 -1.895 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.437 3.770 -0.815 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.199 4.981 -0.403 1.00 0.00 H new ATOM 468 N GLN A 32 7.960 7.867 0.846 1.00 0.00 N ATOM 469 CA GLN A 32 7.580 9.291 0.847 1.00 0.00 C ATOM 470 C GLN A 32 6.284 9.506 0.055 1.00 0.00 C ATOM 471 O GLN A 32 6.183 10.405 -0.779 1.00 0.00 O ATOM 472 CB GLN A 32 8.715 10.220 0.342 1.00 0.00 C ATOM 473 CG GLN A 32 9.341 9.846 -0.999 1.00 0.00 C ATOM 474 CD GLN A 32 10.453 8.816 -0.868 1.00 0.00 C ATOM 475 OE1 GLN A 32 11.175 8.787 0.130 1.00 0.00 O ATOM 476 NE2 GLN A 32 10.577 7.945 -1.860 1.00 0.00 N ATOM 0 H GLN A 32 8.272 7.521 1.754 1.00 0.00 H new ATOM 0 HA GLN A 32 7.402 9.571 1.885 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.321 11.233 0.266 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.503 10.240 1.095 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.567 9.455 -1.659 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.739 10.744 -1.471 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.959 8.003 -2.670 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.290 7.217 -1.813 1.00 0.00 H new ATOM 485 N ASN A 33 5.303 8.649 0.363 1.00 0.00 N ATOM 486 CA ASN A 33 3.988 8.586 -0.301 1.00 0.00 C ATOM 487 C ASN A 33 4.082 8.520 -1.829 1.00 0.00 C ATOM 488 O ASN A 33 3.237 9.064 -2.546 1.00 0.00 O ATOM 489 CB ASN A 33 3.025 9.701 0.158 1.00 0.00 C ATOM 490 CG ASN A 33 3.470 11.118 -0.162 1.00 0.00 C ATOM 491 OD1 ASN A 33 4.142 11.766 0.643 1.00 0.00 O ATOM 492 ND2 ASN A 33 3.092 11.612 -1.330 1.00 0.00 N ATOM 0 H ASN A 33 5.402 7.956 1.105 1.00 0.00 H new ATOM 0 HA ASN A 33 3.557 7.640 0.026 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.052 9.531 -0.304 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.886 9.617 1.236 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.357 12.562 -1.592 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.536 11.043 -1.969 1.00 0.00 H new ATOM 499 N ASN A 34 5.099 7.822 -2.317 1.00 0.00 N ATOM 500 CA ASN A 34 5.182 7.479 -3.733 1.00 0.00 C ATOM 501 C ASN A 34 4.245 6.335 -4.032 1.00 0.00 C ATOM 502 O ASN A 34 4.110 5.416 -3.234 1.00 0.00 O ATOM 503 CB ASN A 34 6.585 7.027 -4.141 1.00 0.00 C ATOM 504 CG ASN A 34 7.595 8.148 -4.242 1.00 0.00 C ATOM 505 OD1 ASN A 34 7.441 9.212 -3.648 1.00 0.00 O ATOM 506 ND2 ASN A 34 8.656 7.893 -4.982 1.00 0.00 N ATOM 0 H ASN A 34 5.879 7.482 -1.754 1.00 0.00 H new ATOM 0 HA ASN A 34 4.919 8.379 -4.289 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.943 6.295 -3.417 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.525 6.520 -5.104 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.391 8.594 -5.079 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.742 6.995 -5.458 1.00 0.00 H new ATOM 513 N ILE A 35 3.617 6.382 -5.186 1.00 0.00 N ATOM 514 CA ILE A 35 2.782 5.285 -5.640 1.00 0.00 C ATOM 515 C ILE A 35 3.627 4.057 -5.953 1.00 0.00 C ATOM 516 O ILE A 35 3.403 2.971 -5.412 1.00 0.00 O ATOM 517 CB ILE A 35 1.965 5.698 -6.885 1.00 0.00 C ATOM 518 CG1 ILE A 35 1.287 4.497 -7.540 1.00 0.00 C ATOM 519 CG2 ILE A 35 2.841 6.447 -7.884 1.00 0.00 C ATOM 520 CD1 ILE A 35 0.387 3.755 -6.599 1.00 0.00 C ATOM 0 H ILE A 35 3.667 7.170 -5.831 1.00 0.00 H new ATOM 0 HA ILE A 35 2.090 5.035 -4.836 1.00 0.00 H new ATOM 0 HB ILE A 35 1.176 6.372 -6.552 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.707 4.836 -8.399 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.050 3.817 -7.919 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.245 6.728 -8.752 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.243 7.345 -7.414 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.663 5.805 -8.201 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.068 2.912 -7.119 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.968 3.389 -5.753 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.395 4.424 -6.240 1.00 0.00 H new ATOM 532 N GLU A 36 4.606 4.248 -6.815 1.00 0.00 N ATOM 533 CA GLU A 36 5.424 3.153 -7.297 1.00 0.00 C ATOM 534 C GLU A 36 6.260 2.542 -6.181 1.00 0.00 C ATOM 535 O GLU A 36 6.268 1.331 -6.006 1.00 0.00 O ATOM 536 CB GLU A 36 6.331 3.625 -8.426 1.00 0.00 C ATOM 537 CG GLU A 36 5.586 4.298 -9.566 1.00 0.00 C ATOM 538 CD GLU A 36 6.431 4.405 -10.815 1.00 0.00 C ATOM 539 OE1 GLU A 36 7.214 5.373 -10.926 1.00 0.00 O ATOM 540 OE2 GLU A 36 6.334 3.513 -11.678 1.00 0.00 O ATOM 0 H GLU A 36 4.856 5.160 -7.199 1.00 0.00 H new ATOM 0 HA GLU A 36 4.751 2.383 -7.673 1.00 0.00 H new ATOM 0 HB2 GLU A 36 7.066 4.321 -8.023 1.00 0.00 H new ATOM 0 HB3 GLU A 36 6.883 2.771 -8.818 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.680 3.734 -9.789 1.00 0.00 H new ATOM 0 HG3 GLU A 36 5.272 5.294 -9.255 1.00 0.00 H new ATOM 547 N MET A 37 6.941 3.378 -5.408 1.00 0.00 N ATOM 548 CA MET A 37 7.828 2.871 -4.368 1.00 0.00 C ATOM 549 C MET A 37 7.033 2.134 -3.292 1.00 0.00 C ATOM 550 O MET A 37 7.506 1.158 -2.721 1.00 0.00 O ATOM 551 CB MET A 37 8.689 3.996 -3.765 1.00 0.00 C ATOM 552 CG MET A 37 9.731 3.499 -2.772 1.00 0.00 C ATOM 553 SD MET A 37 10.975 2.441 -3.534 1.00 0.00 S ATOM 554 CE MET A 37 11.746 3.591 -4.673 1.00 0.00 C ATOM 0 H MET A 37 6.898 4.395 -5.479 1.00 0.00 H new ATOM 0 HA MET A 37 8.511 2.156 -4.827 1.00 0.00 H new ATOM 0 HB2 MET A 37 9.193 4.529 -4.571 1.00 0.00 H new ATOM 0 HB3 MET A 37 8.037 4.714 -3.267 1.00 0.00 H new ATOM 0 HG2 MET A 37 10.223 4.355 -2.310 1.00 0.00 H new ATOM 0 HG3 MET A 37 9.232 2.949 -1.974 1.00 0.00 H new ATOM 0 HE1 MET A 37 12.732 3.220 -4.953 1.00 0.00 H new ATOM 0 HE2 MET A 37 11.128 3.689 -5.566 1.00 0.00 H new ATOM 0 HE3 MET A 37 11.848 4.565 -4.194 1.00 0.00 H new ATOM 564 N ALA A 38 5.809 2.578 -3.049 1.00 0.00 N ATOM 565 CA ALA A 38 4.938 1.924 -2.081 1.00 0.00 C ATOM 566 C ALA A 38 4.458 0.563 -2.573 1.00 0.00 C ATOM 567 O ALA A 38 4.595 -0.443 -1.874 1.00 0.00 O ATOM 568 CB ALA A 38 3.757 2.813 -1.775 1.00 0.00 C ATOM 0 H ALA A 38 5.395 3.389 -3.509 1.00 0.00 H new ATOM 0 HA ALA A 38 5.516 1.756 -1.173 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.108 2.320 -1.051 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.110 3.758 -1.362 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.198 3.004 -2.691 1.00 0.00 H new ATOM 574 N LYS A 39 3.907 0.534 -3.783 1.00 0.00 N ATOM 575 CA LYS A 39 3.420 -0.714 -4.364 1.00 0.00 C ATOM 576 C LYS A 39 4.572 -1.698 -4.536 1.00 0.00 C ATOM 577 O LYS A 39 4.383 -2.915 -4.485 1.00 0.00 O ATOM 578 CB LYS A 39 2.721 -0.479 -5.707 1.00 0.00 C ATOM 579 CG LYS A 39 3.619 0.103 -6.781 1.00 0.00 C ATOM 580 CD LYS A 39 3.034 -0.077 -8.171 1.00 0.00 C ATOM 581 CE LYS A 39 1.895 0.868 -8.440 1.00 0.00 C ATOM 582 NZ LYS A 39 1.139 0.490 -9.663 1.00 0.00 N ATOM 0 H LYS A 39 3.787 1.354 -4.377 1.00 0.00 H new ATOM 0 HA LYS A 39 2.685 -1.135 -3.677 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.314 -1.426 -6.063 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.877 0.193 -5.552 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.774 1.164 -6.588 1.00 0.00 H new ATOM 0 HG3 LYS A 39 4.597 -0.376 -6.734 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.816 0.079 -8.914 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.686 -1.104 -8.286 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.220 0.876 -7.584 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.282 1.881 -8.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.302 1.200 -10.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.462 -0.440 -9.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.123 0.446 -9.444 1.00 0.00 H new ATOM 596 N ASN A 40 5.770 -1.156 -4.734 1.00 0.00 N ATOM 597 CA ASN A 40 6.963 -1.972 -4.894 1.00 0.00 C ATOM 598 C ASN A 40 7.417 -2.540 -3.561 1.00 0.00 C ATOM 599 O ASN A 40 7.825 -3.695 -3.492 1.00 0.00 O ATOM 600 CB ASN A 40 8.102 -1.178 -5.535 1.00 0.00 C ATOM 601 CG ASN A 40 7.958 -1.058 -7.041 1.00 0.00 C ATOM 602 OD1 ASN A 40 7.330 -1.900 -7.684 1.00 0.00 O ATOM 603 ND2 ASN A 40 8.568 -0.033 -7.617 1.00 0.00 N ATOM 0 H ASN A 40 5.938 -0.151 -4.787 1.00 0.00 H new ATOM 0 HA ASN A 40 6.702 -2.796 -5.558 1.00 0.00 H new ATOM 0 HB2 ASN A 40 8.135 -0.181 -5.097 1.00 0.00 H new ATOM 0 HB3 ASN A 40 9.051 -1.660 -5.302 1.00 0.00 H new ATOM 0 HD21 ASN A 40 8.528 0.081 -8.630 1.00 0.00 H new ATOM 0 HD22 ASN A 40 9.078 0.643 -7.048 1.00 0.00 H new ATOM 610 N ILE A 41 7.332 -1.741 -2.501 1.00 0.00 N ATOM 611 CA ILE A 41 7.725 -2.200 -1.179 1.00 0.00 C ATOM 612 C ILE A 41 6.840 -3.335 -0.703 1.00 0.00 C ATOM 613 O ILE A 41 7.328 -4.277 -0.099 1.00 0.00 O ATOM 614 CB ILE A 41 7.763 -1.053 -0.143 1.00 0.00 C ATOM 615 CG1 ILE A 41 9.029 -0.234 -0.367 1.00 0.00 C ATOM 616 CG2 ILE A 41 7.716 -1.576 1.294 1.00 0.00 C ATOM 617 CD1 ILE A 41 10.300 -1.058 -0.246 1.00 0.00 C ATOM 0 H ILE A 41 6.996 -0.778 -2.534 1.00 0.00 H new ATOM 0 HA ILE A 41 8.743 -2.579 -1.271 1.00 0.00 H new ATOM 0 HB ILE A 41 6.879 -0.430 -0.282 1.00 0.00 H new ATOM 0 HG12 ILE A 41 8.990 0.220 -1.357 1.00 0.00 H new ATOM 0 HG13 ILE A 41 9.061 0.581 0.357 1.00 0.00 H new ATOM 0 HG21 ILE A 41 7.745 -0.736 1.988 1.00 0.00 H new ATOM 0 HG22 ILE A 41 6.796 -2.141 1.446 1.00 0.00 H new ATOM 0 HG23 ILE A 41 8.574 -2.224 1.473 1.00 0.00 H new ATOM 0 HD11 ILE A 41 11.166 -0.418 -0.416 1.00 0.00 H new ATOM 0 HD12 ILE A 41 10.359 -1.491 0.753 1.00 0.00 H new ATOM 0 HD13 ILE A 41 10.288 -1.857 -0.988 1.00 0.00 H new ATOM 629 N LEU A 42 5.548 -3.268 -0.983 1.00 0.00 N ATOM 630 CA LEU A 42 4.684 -4.403 -0.683 1.00 0.00 C ATOM 631 C LEU A 42 5.175 -5.615 -1.475 1.00 0.00 C ATOM 632 O LEU A 42 5.415 -6.678 -0.920 1.00 0.00 O ATOM 633 CB LEU A 42 3.207 -4.113 -1.003 1.00 0.00 C ATOM 634 CG LEU A 42 2.474 -3.097 -0.094 1.00 0.00 C ATOM 635 CD1 LEU A 42 1.304 -3.761 0.595 1.00 0.00 C ATOM 636 CD2 LEU A 42 3.396 -2.488 0.950 1.00 0.00 C ATOM 0 H LEU A 42 5.083 -2.465 -1.406 1.00 0.00 H new ATOM 0 HA LEU A 42 4.737 -4.603 0.387 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.148 -3.752 -2.030 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.661 -5.056 -0.965 1.00 0.00 H new ATOM 0 HG LEU A 42 2.120 -2.292 -0.737 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.797 -3.036 1.231 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.607 -4.137 -0.154 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.663 -4.590 1.205 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.836 -1.782 1.563 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.800 -3.278 1.584 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.214 -1.967 0.453 1.00 0.00 H new ATOM 648 N ARG A 43 5.394 -5.414 -2.766 1.00 0.00 N ATOM 649 CA ARG A 43 5.900 -6.465 -3.647 1.00 0.00 C ATOM 650 C ARG A 43 7.211 -7.067 -3.111 1.00 0.00 C ATOM 651 O ARG A 43 7.466 -8.265 -3.260 1.00 0.00 O ATOM 652 CB ARG A 43 6.087 -5.884 -5.059 1.00 0.00 C ATOM 653 CG ARG A 43 6.662 -6.854 -6.079 1.00 0.00 C ATOM 654 CD ARG A 43 8.182 -6.808 -6.111 1.00 0.00 C ATOM 655 NE ARG A 43 8.689 -5.511 -6.554 1.00 0.00 N ATOM 656 CZ ARG A 43 9.129 -5.269 -7.790 1.00 0.00 C ATOM 657 NH1 ARG A 43 9.114 -6.234 -8.700 1.00 0.00 N ATOM 658 NH2 ARG A 43 9.605 -4.071 -8.106 1.00 0.00 N ATOM 0 H ARG A 43 5.228 -4.523 -3.234 1.00 0.00 H new ATOM 0 HA ARG A 43 5.176 -7.279 -3.685 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.122 -5.529 -5.421 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.743 -5.016 -4.995 1.00 0.00 H new ATOM 0 HG2 ARG A 43 6.334 -7.866 -5.842 1.00 0.00 H new ATOM 0 HG3 ARG A 43 6.271 -6.615 -7.068 1.00 0.00 H new ATOM 0 HD2 ARG A 43 8.571 -7.027 -5.117 1.00 0.00 H new ATOM 0 HD3 ARG A 43 8.553 -7.587 -6.777 1.00 0.00 H new ATOM 0 HE ARG A 43 8.708 -4.746 -5.879 1.00 0.00 H new ATOM 0 HH11 ARG A 43 8.766 -7.161 -8.455 1.00 0.00 H new ATOM 0 HH12 ARG A 43 9.450 -6.049 -9.645 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.635 -3.333 -7.403 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.941 -3.889 -9.052 1.00 0.00 H new ATOM 672 N GLU A 44 8.030 -6.227 -2.487 1.00 0.00 N ATOM 673 CA GLU A 44 9.322 -6.645 -1.949 1.00 0.00 C ATOM 674 C GLU A 44 9.194 -7.211 -0.536 1.00 0.00 C ATOM 675 O GLU A 44 9.996 -8.041 -0.111 1.00 0.00 O ATOM 676 CB GLU A 44 10.290 -5.457 -1.949 1.00 0.00 C ATOM 677 CG GLU A 44 10.678 -5.008 -3.344 1.00 0.00 C ATOM 678 CD GLU A 44 11.826 -4.020 -3.352 1.00 0.00 C ATOM 679 OE1 GLU A 44 12.993 -4.457 -3.228 1.00 0.00 O ATOM 680 OE2 GLU A 44 11.570 -2.810 -3.509 1.00 0.00 O ATOM 0 H GLU A 44 7.819 -5.240 -2.340 1.00 0.00 H new ATOM 0 HA GLU A 44 9.709 -7.439 -2.588 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.832 -4.622 -1.419 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.190 -5.729 -1.398 1.00 0.00 H new ATOM 0 HG2 GLU A 44 10.953 -5.880 -3.937 1.00 0.00 H new ATOM 0 HG3 GLU A 44 9.813 -4.554 -3.827 1.00 0.00 H new ATOM 687 N PHE A 45 8.185 -6.758 0.186 1.00 0.00 N ATOM 688 CA PHE A 45 8.012 -7.117 1.588 1.00 0.00 C ATOM 689 C PHE A 45 6.748 -7.943 1.814 1.00 0.00 C ATOM 690 O PHE A 45 6.799 -9.166 1.931 1.00 0.00 O ATOM 691 CB PHE A 45 7.966 -5.843 2.440 1.00 0.00 C ATOM 692 CG PHE A 45 9.305 -5.421 2.976 1.00 0.00 C ATOM 693 CD1 PHE A 45 9.780 -5.938 4.169 1.00 0.00 C ATOM 694 CD2 PHE A 45 10.088 -4.512 2.283 1.00 0.00 C ATOM 695 CE1 PHE A 45 11.009 -5.551 4.666 1.00 0.00 C ATOM 696 CE2 PHE A 45 11.317 -4.120 2.774 1.00 0.00 C ATOM 697 CZ PHE A 45 11.781 -4.644 3.965 1.00 0.00 C ATOM 0 H PHE A 45 7.464 -6.134 -0.177 1.00 0.00 H new ATOM 0 HA PHE A 45 8.861 -7.733 1.885 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.553 -5.031 1.841 1.00 0.00 H new ATOM 0 HB3 PHE A 45 7.284 -6.001 3.276 1.00 0.00 H new ATOM 0 HD1 PHE A 45 9.183 -6.652 4.717 1.00 0.00 H new ATOM 0 HD2 PHE A 45 9.733 -4.105 1.348 1.00 0.00 H new ATOM 0 HE1 PHE A 45 11.366 -5.957 5.601 1.00 0.00 H new ATOM 0 HE2 PHE A 45 11.915 -3.405 2.228 1.00 0.00 H new ATOM 0 HZ PHE A 45 12.746 -4.345 4.348 1.00 0.00 H new ATOM 707 N VAL A 46 5.621 -7.259 1.860 1.00 0.00 N ATOM 708 CA VAL A 46 4.337 -7.870 2.169 1.00 0.00 C ATOM 709 C VAL A 46 3.538 -8.185 0.905 1.00 0.00 C ATOM 710 O VAL A 46 3.139 -7.291 0.159 1.00 0.00 O ATOM 711 CB VAL A 46 3.530 -6.935 3.081 1.00 0.00 C ATOM 712 CG1 VAL A 46 3.794 -5.492 2.693 1.00 0.00 C ATOM 713 CG2 VAL A 46 2.042 -7.248 3.010 1.00 0.00 C ATOM 0 H VAL A 46 5.567 -6.256 1.683 1.00 0.00 H new ATOM 0 HA VAL A 46 4.528 -8.814 2.680 1.00 0.00 H new ATOM 0 HB VAL A 46 3.849 -7.092 4.111 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.220 -4.830 3.342 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.857 -5.275 2.801 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.495 -5.333 1.657 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.496 -6.570 3.666 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.692 -7.122 1.985 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.871 -8.277 3.328 1.00 0.00 H new ATOM 723 N SER A 47 3.274 -9.454 0.699 1.00 0.00 N ATOM 724 CA SER A 47 2.627 -9.905 -0.514 1.00 0.00 C ATOM 725 C SER A 47 1.256 -10.494 -0.230 1.00 0.00 C ATOM 726 O SER A 47 0.791 -10.523 0.912 1.00 0.00 O ATOM 727 CB SER A 47 3.514 -10.918 -1.237 1.00 0.00 C ATOM 728 OG SER A 47 4.243 -11.717 -0.317 1.00 0.00 O ATOM 0 H SER A 47 3.498 -10.198 1.360 1.00 0.00 H new ATOM 0 HA SER A 47 2.481 -9.040 -1.161 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.898 -11.558 -1.869 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.207 -10.393 -1.895 1.00 0.00 H new ATOM 0 HG SER A 47 4.800 -12.356 -0.809 1.00 0.00 H new