USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 343 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 15 ASN : amide:sc= -0.241 X(o=-0.41,f=-0.41) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 52 ASN : amide:sc= -0.166 K(o=-0.41,f=-1.2) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 21 ASN : amide:sc=-0.00367 K(o=-0.0037,f=-1.7!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0.509 USER MOD Single : A 25 CYS SG : rot 30:sc= 0.444 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.595 USER MOD Single : A 33 LYS NZ :NH3+ -150:sc= -0.175 (180deg=-0.994) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -1.09 K(o=-1.1,f=-0.056) USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 12 4.336 3.109 9.262 1.00 0.00 N ATOM 14 CA LEU A 12 3.705 3.367 7.937 1.00 0.00 C ATOM 15 C LEU A 12 2.260 2.846 7.958 1.00 0.00 C ATOM 16 O LEU A 12 1.966 1.882 8.635 1.00 0.00 O ATOM 17 CB LEU A 12 4.478 2.604 6.856 1.00 0.00 C ATOM 18 CG LEU A 12 5.975 2.900 6.955 1.00 0.00 C ATOM 19 CD1 LEU A 12 6.728 2.005 5.967 1.00 0.00 C ATOM 20 CD2 LEU A 12 6.239 4.372 6.613 1.00 0.00 C ATOM 0 HA LEU A 12 3.718 4.437 7.728 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.305 1.533 6.965 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.110 2.887 5.870 1.00 0.00 H new ATOM 0 HG LEU A 12 6.318 2.703 7.971 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.797 2.210 6.032 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.544 0.959 6.211 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.380 2.208 4.954 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.307 4.576 6.685 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.898 4.576 5.598 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.699 5.010 7.312 1.00 0.00 H new ATOM 32 N PRO A 13 1.366 3.460 7.211 1.00 0.00 N ATOM 33 CA PRO A 13 -0.056 3.021 7.136 1.00 0.00 C ATOM 34 C PRO A 13 -0.187 1.490 7.220 1.00 0.00 C ATOM 35 O PRO A 13 0.751 0.771 6.941 1.00 0.00 O ATOM 36 CB PRO A 13 -0.489 3.525 5.754 1.00 0.00 C ATOM 37 CG PRO A 13 0.321 4.768 5.514 1.00 0.00 C ATOM 38 CD PRO A 13 1.603 4.642 6.360 1.00 0.00 C ATOM 0 HA PRO A 13 -0.661 3.404 7.957 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.298 2.777 4.985 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.557 3.741 5.731 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.565 4.871 4.457 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.243 5.656 5.799 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.483 4.509 5.731 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.773 5.536 6.960 1.00 0.00 H new ATOM 46 N PRO A 14 -1.340 0.988 7.587 1.00 0.00 N ATOM 47 CA PRO A 14 -1.568 -0.483 7.685 1.00 0.00 C ATOM 48 C PRO A 14 -1.592 -1.136 6.297 1.00 0.00 C ATOM 49 O PRO A 14 -2.067 -0.555 5.343 1.00 0.00 O ATOM 50 CB PRO A 14 -2.932 -0.592 8.380 1.00 0.00 C ATOM 51 CG PRO A 14 -3.635 0.671 8.015 1.00 0.00 C ATOM 52 CD PRO A 14 -2.551 1.748 7.947 1.00 0.00 C ATOM 0 HA PRO A 14 -0.777 -0.998 8.230 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.484 -1.467 8.037 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.821 -0.687 9.460 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.147 0.571 7.058 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.392 0.925 8.757 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.785 2.508 7.202 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.434 2.262 8.901 1.00 0.00 H new ATOM 60 N ASN A 15 -1.074 -2.332 6.183 1.00 0.00 N ATOM 61 CA ASN A 15 -1.050 -3.033 4.862 1.00 0.00 C ATOM 62 C ASN A 15 -0.134 -2.282 3.888 1.00 0.00 C ATOM 63 O ASN A 15 -0.317 -2.320 2.688 1.00 0.00 O ATOM 64 CB ASN A 15 -2.469 -3.123 4.287 1.00 0.00 C ATOM 65 CG ASN A 15 -3.446 -3.502 5.401 1.00 0.00 C ATOM 66 OD1 ASN A 15 -3.254 -4.490 6.081 1.00 0.00 O ATOM 67 ND2 ASN A 15 -4.497 -2.757 5.616 1.00 0.00 N ATOM 0 H ASN A 15 -0.663 -2.858 6.954 1.00 0.00 H new ATOM 0 HA ASN A 15 -0.664 -4.042 5.004 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.756 -2.168 3.846 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.504 -3.865 3.490 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.156 -3.005 6.354 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.659 -1.927 5.046 1.00 0.00 H new ATOM 74 N LEU A 16 0.868 -1.613 4.401 1.00 0.00 N ATOM 75 CA LEU A 16 1.828 -0.867 3.524 1.00 0.00 C ATOM 76 C LEU A 16 3.240 -1.085 4.074 1.00 0.00 C ATOM 77 O LEU A 16 3.504 -0.823 5.231 1.00 0.00 O ATOM 78 CB LEU A 16 1.481 0.630 3.536 1.00 0.00 C ATOM 79 CG LEU A 16 2.509 1.430 2.720 1.00 0.00 C ATOM 80 CD1 LEU A 16 2.550 0.924 1.270 1.00 0.00 C ATOM 81 CD2 LEU A 16 2.115 2.913 2.739 1.00 0.00 C ATOM 0 H LEU A 16 1.065 -1.550 5.400 1.00 0.00 H new ATOM 0 HA LEU A 16 1.767 -1.227 2.497 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.484 0.781 3.123 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.459 0.996 4.563 1.00 0.00 H new ATOM 0 HG LEU A 16 3.498 1.302 3.161 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.282 1.500 0.704 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.830 -0.129 1.260 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.566 1.042 0.816 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.839 3.489 2.162 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.124 3.032 2.300 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.102 3.273 3.768 1.00 0.00 H new ATOM 93 N TYR A 17 4.144 -1.588 3.265 1.00 0.00 N ATOM 94 CA TYR A 17 5.540 -1.851 3.753 1.00 0.00 C ATOM 95 C TYR A 17 6.574 -1.277 2.793 1.00 0.00 C ATOM 96 O TYR A 17 6.280 -0.475 1.930 1.00 0.00 O ATOM 97 CB TYR A 17 5.768 -3.360 3.830 1.00 0.00 C ATOM 98 CG TYR A 17 4.591 -4.011 4.496 1.00 0.00 C ATOM 99 CD1 TYR A 17 3.436 -4.283 3.758 1.00 0.00 C ATOM 100 CD2 TYR A 17 4.659 -4.341 5.847 1.00 0.00 C ATOM 101 CE1 TYR A 17 2.338 -4.890 4.377 1.00 0.00 C ATOM 102 CE2 TYR A 17 3.564 -4.949 6.473 1.00 0.00 C ATOM 103 CZ TYR A 17 2.401 -5.224 5.738 1.00 0.00 C ATOM 104 OH TYR A 17 1.321 -5.823 6.352 1.00 0.00 O ATOM 0 H TYR A 17 3.977 -1.828 2.288 1.00 0.00 H new ATOM 0 HA TYR A 17 5.649 -1.381 4.730 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.905 -3.769 2.829 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.679 -3.573 4.389 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.391 -4.025 2.710 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.555 -4.128 6.411 1.00 0.00 H new ATOM 0 HE1 TYR A 17 1.444 -5.101 3.809 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.615 -5.206 7.521 1.00 0.00 H new ATOM 0 HH TYR A 17 1.531 -5.988 7.295 1.00 0.00 H new ATOM 114 N ILE A 18 7.791 -1.726 2.947 1.00 0.00 N ATOM 115 CA ILE A 18 8.911 -1.272 2.061 1.00 0.00 C ATOM 116 C ILE A 18 9.596 -2.511 1.476 1.00 0.00 C ATOM 117 O ILE A 18 9.745 -3.518 2.138 1.00 0.00 O ATOM 118 CB ILE A 18 9.926 -0.446 2.876 1.00 0.00 C ATOM 119 CG1 ILE A 18 10.898 0.288 1.919 1.00 0.00 C ATOM 120 CG2 ILE A 18 10.725 -1.371 3.813 1.00 0.00 C ATOM 121 CD1 ILE A 18 10.290 1.622 1.463 1.00 0.00 C ATOM 0 H ILE A 18 8.064 -2.401 3.662 1.00 0.00 H new ATOM 0 HA ILE A 18 8.522 -0.646 1.258 1.00 0.00 H new ATOM 0 HB ILE A 18 9.385 0.289 3.473 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.849 0.467 2.422 1.00 0.00 H new ATOM 0 HG13 ILE A 18 11.109 -0.339 1.052 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.440 -0.780 4.385 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.042 -1.875 4.496 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.260 -2.114 3.221 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.984 2.127 0.791 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.351 1.435 0.942 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.103 2.253 2.332 1.00 0.00 H new ATOM 133 N ARG A 19 10.007 -2.449 0.241 1.00 0.00 N ATOM 134 CA ARG A 19 10.675 -3.627 -0.386 1.00 0.00 C ATOM 135 C ARG A 19 12.179 -3.553 -0.111 1.00 0.00 C ATOM 136 O ARG A 19 12.704 -2.512 0.230 1.00 0.00 O ATOM 137 CB ARG A 19 10.407 -3.601 -1.900 1.00 0.00 C ATOM 138 CG ARG A 19 10.532 -5.017 -2.479 1.00 0.00 C ATOM 139 CD ARG A 19 10.547 -4.949 -4.009 1.00 0.00 C ATOM 140 NE ARG A 19 9.491 -3.998 -4.491 1.00 0.00 N ATOM 141 CZ ARG A 19 8.234 -4.150 -4.169 1.00 0.00 C ATOM 142 NH1 ARG A 19 7.832 -5.239 -3.571 1.00 0.00 N ATOM 143 NH2 ARG A 19 7.366 -3.230 -4.496 1.00 0.00 N ATOM 0 H ARG A 19 9.910 -1.633 -0.364 1.00 0.00 H new ATOM 0 HA ARG A 19 10.284 -4.555 0.032 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.410 -3.206 -2.095 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.115 -2.934 -2.392 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.446 -5.489 -2.117 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.699 -5.634 -2.141 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.527 -4.624 -4.357 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.373 -5.941 -4.427 1.00 0.00 H new ATOM 0 HE ARG A 19 9.761 -3.214 -5.085 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.501 -5.977 -3.352 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.849 -5.351 -3.322 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.671 -2.398 -5.001 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.384 -3.344 -4.247 1.00 0.00 H new ATOM 157 N ASN A 20 12.877 -4.644 -0.247 1.00 0.00 N ATOM 158 CA ASN A 20 14.341 -4.616 0.020 1.00 0.00 C ATOM 159 C ASN A 20 15.010 -3.604 -0.915 1.00 0.00 C ATOM 160 O ASN A 20 16.111 -3.156 -0.670 1.00 0.00 O ATOM 161 CB ASN A 20 14.929 -6.016 -0.207 1.00 0.00 C ATOM 162 CG ASN A 20 14.705 -6.880 1.037 1.00 0.00 C ATOM 163 OD1 ASN A 20 15.264 -6.614 2.081 1.00 0.00 O ATOM 164 ND2 ASN A 20 13.897 -7.904 0.975 1.00 0.00 N ATOM 0 H ASN A 20 12.501 -5.549 -0.530 1.00 0.00 H new ATOM 0 HA ASN A 20 14.521 -4.319 1.053 1.00 0.00 H new ATOM 0 HB2 ASN A 20 14.460 -6.481 -1.074 1.00 0.00 H new ATOM 0 HB3 ASN A 20 15.995 -5.942 -0.423 1.00 0.00 H new ATOM 0 HD21 ASN A 20 13.737 -8.478 1.803 1.00 0.00 H new ATOM 0 HD22 ASN A 20 13.426 -8.130 0.099 1.00 0.00 H new ATOM 171 N ASN A 21 14.351 -3.230 -1.979 1.00 0.00 N ATOM 172 CA ASN A 21 14.947 -2.241 -2.918 1.00 0.00 C ATOM 173 C ASN A 21 14.553 -0.835 -2.465 1.00 0.00 C ATOM 174 O ASN A 21 14.925 0.152 -3.068 1.00 0.00 O ATOM 175 CB ASN A 21 14.406 -2.489 -4.325 1.00 0.00 C ATOM 176 CG ASN A 21 14.958 -3.807 -4.868 1.00 0.00 C ATOM 177 OD1 ASN A 21 15.824 -4.411 -4.267 1.00 0.00 O ATOM 178 ND2 ASN A 21 14.488 -4.283 -5.989 1.00 0.00 N ATOM 0 H ASN A 21 13.424 -3.568 -2.237 1.00 0.00 H new ATOM 0 HA ASN A 21 16.032 -2.341 -2.925 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.317 -2.521 -4.305 1.00 0.00 H new ATOM 0 HB3 ASN A 21 14.689 -1.667 -4.983 1.00 0.00 H new ATOM 0 HD21 ASN A 21 14.848 -5.162 -6.360 1.00 0.00 H new ATOM 0 HD22 ASN A 21 13.761 -3.776 -6.493 1.00 0.00 H new ATOM 185 N GLY A 22 13.800 -0.738 -1.400 1.00 0.00 N ATOM 186 CA GLY A 22 13.376 0.602 -0.895 1.00 0.00 C ATOM 187 C GLY A 22 12.085 1.035 -1.596 1.00 0.00 C ATOM 188 O GLY A 22 11.635 2.154 -1.449 1.00 0.00 O ATOM 0 H GLY A 22 13.460 -1.531 -0.857 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.220 0.562 0.183 1.00 0.00 H new ATOM 0 HA3 GLY A 22 14.162 1.335 -1.076 1.00 0.00 H new ATOM 192 N TYR A 23 11.481 0.156 -2.352 1.00 0.00 N ATOM 193 CA TYR A 23 10.216 0.518 -3.057 1.00 0.00 C ATOM 194 C TYR A 23 9.034 0.272 -2.115 1.00 0.00 C ATOM 195 O TYR A 23 9.015 -0.680 -1.365 1.00 0.00 O ATOM 196 CB TYR A 23 10.064 -0.365 -4.313 1.00 0.00 C ATOM 197 CG TYR A 23 10.703 0.306 -5.509 1.00 0.00 C ATOM 198 CD1 TYR A 23 12.096 0.326 -5.641 1.00 0.00 C ATOM 199 CD2 TYR A 23 9.899 0.904 -6.487 1.00 0.00 C ATOM 200 CE1 TYR A 23 12.684 0.946 -6.749 1.00 0.00 C ATOM 201 CE2 TYR A 23 10.485 1.525 -7.593 1.00 0.00 C ATOM 202 CZ TYR A 23 11.879 1.547 -7.726 1.00 0.00 C ATOM 203 OH TYR A 23 12.459 2.158 -8.818 1.00 0.00 O ATOM 0 H TYR A 23 11.809 -0.797 -2.512 1.00 0.00 H new ATOM 0 HA TYR A 23 10.241 1.567 -3.351 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.529 -1.336 -4.141 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.008 -0.548 -4.511 1.00 0.00 H new ATOM 0 HD1 TYR A 23 12.717 -0.137 -4.888 1.00 0.00 H new ATOM 0 HD2 TYR A 23 8.824 0.885 -6.386 1.00 0.00 H new ATOM 0 HE1 TYR A 23 13.759 0.961 -6.851 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.863 1.988 -8.345 1.00 0.00 H new ATOM 0 HH TYR A 23 11.759 2.523 -9.399 1.00 0.00 H new ATOM 213 N TYR A 24 8.041 1.116 -2.153 1.00 0.00 N ATOM 214 CA TYR A 24 6.865 0.909 -1.262 1.00 0.00 C ATOM 215 C TYR A 24 5.936 -0.122 -1.899 1.00 0.00 C ATOM 216 O TYR A 24 5.871 -0.251 -3.106 1.00 0.00 O ATOM 217 CB TYR A 24 6.128 2.236 -1.079 1.00 0.00 C ATOM 218 CG TYR A 24 6.908 3.101 -0.118 1.00 0.00 C ATOM 219 CD1 TYR A 24 6.996 2.733 1.228 1.00 0.00 C ATOM 220 CD2 TYR A 24 7.553 4.258 -0.573 1.00 0.00 C ATOM 221 CE1 TYR A 24 7.727 3.522 2.123 1.00 0.00 C ATOM 222 CE2 TYR A 24 8.286 5.047 0.323 1.00 0.00 C ATOM 223 CZ TYR A 24 8.372 4.678 1.670 1.00 0.00 C ATOM 224 OH TYR A 24 9.096 5.454 2.555 1.00 0.00 O ATOM 0 H TYR A 24 7.992 1.935 -2.758 1.00 0.00 H new ATOM 0 HA TYR A 24 7.193 0.548 -0.287 1.00 0.00 H new ATOM 0 HB2 TYR A 24 6.019 2.742 -2.038 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.123 2.059 -0.696 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.500 1.840 1.577 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.485 4.541 -1.613 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.793 3.239 3.163 1.00 0.00 H new ATOM 0 HE2 TYR A 24 8.784 5.939 -0.026 1.00 0.00 H new ATOM 0 HH TYR A 24 9.481 6.219 2.079 1.00 0.00 H new ATOM 234 N CYS A 25 5.228 -0.873 -1.098 1.00 0.00 N ATOM 235 CA CYS A 25 4.320 -1.913 -1.661 1.00 0.00 C ATOM 236 C CYS A 25 3.108 -2.098 -0.748 1.00 0.00 C ATOM 237 O CYS A 25 3.232 -2.187 0.458 1.00 0.00 O ATOM 238 CB CYS A 25 5.078 -3.237 -1.762 1.00 0.00 C ATOM 239 SG CYS A 25 5.733 -3.678 -0.133 1.00 0.00 S ATOM 0 H CYS A 25 5.239 -0.811 -0.080 1.00 0.00 H new ATOM 0 HA CYS A 25 3.981 -1.599 -2.648 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.415 -4.022 -2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.892 -3.149 -2.482 1.00 0.00 H new ATOM 0 HG CYS A 25 4.951 -3.205 0.792 1.00 0.00 H new ATOM 245 N TYR A 26 1.936 -2.173 -1.319 1.00 0.00 N ATOM 246 CA TYR A 26 0.703 -2.368 -0.499 1.00 0.00 C ATOM 247 C TYR A 26 0.342 -3.852 -0.514 1.00 0.00 C ATOM 248 O TYR A 26 0.696 -4.561 -1.430 1.00 0.00 O ATOM 249 CB TYR A 26 -0.443 -1.562 -1.113 1.00 0.00 C ATOM 250 CG TYR A 26 -1.619 -1.553 -0.167 1.00 0.00 C ATOM 251 CD1 TYR A 26 -1.698 -0.590 0.846 1.00 0.00 C ATOM 252 CD2 TYR A 26 -2.633 -2.506 -0.306 1.00 0.00 C ATOM 253 CE1 TYR A 26 -2.791 -0.582 1.720 1.00 0.00 C ATOM 254 CE2 TYR A 26 -3.726 -2.498 0.567 1.00 0.00 C ATOM 255 CZ TYR A 26 -3.806 -1.534 1.579 1.00 0.00 C ATOM 256 OH TYR A 26 -4.882 -1.525 2.443 1.00 0.00 O ATOM 0 H TYR A 26 1.778 -2.107 -2.325 1.00 0.00 H new ATOM 0 HA TYR A 26 0.873 -2.033 0.524 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.117 -0.541 -1.313 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.736 -1.997 -2.069 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -0.916 0.147 0.953 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -2.572 -3.249 -1.088 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.851 0.159 2.503 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.508 -3.235 0.460 1.00 0.00 H new ATOM 0 HH TYR A 26 -5.497 -2.251 2.207 1.00 0.00 H new ATOM 266 N ARG A 27 -0.355 -4.328 0.490 1.00 0.00 N ATOM 267 CA ARG A 27 -0.741 -5.780 0.537 1.00 0.00 C ATOM 268 C ARG A 27 -2.266 -5.903 0.524 1.00 0.00 C ATOM 269 O ARG A 27 -2.938 -5.548 1.473 1.00 0.00 O ATOM 270 CB ARG A 27 -0.176 -6.413 1.818 1.00 0.00 C ATOM 271 CG ARG A 27 -0.654 -7.879 1.944 1.00 0.00 C ATOM 272 CD ARG A 27 0.429 -8.742 2.614 1.00 0.00 C ATOM 273 NE ARG A 27 1.405 -9.192 1.577 1.00 0.00 N ATOM 274 CZ ARG A 27 2.538 -9.735 1.934 1.00 0.00 C ATOM 275 NH1 ARG A 27 2.826 -9.874 3.200 1.00 0.00 N ATOM 276 NH2 ARG A 27 3.385 -10.134 1.022 1.00 0.00 N ATOM 0 H ARG A 27 -0.676 -3.773 1.284 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.334 -6.298 -0.331 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.913 -6.378 1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.499 -5.841 2.688 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.573 -7.919 2.529 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.887 -8.278 0.957 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.940 -8.170 3.388 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.026 -9.604 3.102 1.00 0.00 H new ATOM 0 HE ARG A 27 1.186 -9.075 0.588 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.166 -9.558 3.911 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.711 -10.298 3.478 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.161 -10.021 0.033 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.270 -10.558 1.299 1.00 0.00 H new ATOM 290 N ASP A 28 -2.821 -6.402 -0.552 1.00 0.00 N ATOM 291 CA ASP A 28 -4.306 -6.542 -0.630 1.00 0.00 C ATOM 292 C ASP A 28 -4.760 -7.730 0.237 1.00 0.00 C ATOM 293 O ASP A 28 -4.025 -8.681 0.409 1.00 0.00 O ATOM 294 CB ASP A 28 -4.716 -6.798 -2.081 1.00 0.00 C ATOM 295 CG ASP A 28 -4.604 -5.502 -2.885 1.00 0.00 C ATOM 296 OD1 ASP A 28 -4.013 -4.563 -2.381 1.00 0.00 O ATOM 297 OD2 ASP A 28 -5.113 -5.472 -3.993 1.00 0.00 O ATOM 0 H ASP A 28 -2.311 -6.717 -1.377 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.773 -5.626 -0.269 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.078 -7.565 -2.519 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -5.739 -7.174 -2.119 1.00 0.00 H new ATOM 302 N PRO A 29 -5.967 -7.695 0.774 1.00 0.00 N ATOM 303 CA PRO A 29 -6.505 -8.803 1.618 1.00 0.00 C ATOM 304 C PRO A 29 -7.264 -9.867 0.807 1.00 0.00 C ATOM 305 O PRO A 29 -7.419 -10.992 1.241 1.00 0.00 O ATOM 306 CB PRO A 29 -7.480 -8.060 2.519 1.00 0.00 C ATOM 307 CG PRO A 29 -8.096 -7.058 1.600 1.00 0.00 C ATOM 308 CD PRO A 29 -6.962 -6.602 0.665 1.00 0.00 C ATOM 0 HA PRO A 29 -5.715 -9.353 2.129 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -8.227 -8.730 2.943 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -6.971 -7.580 3.355 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -8.917 -7.498 1.034 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -8.507 -6.216 2.157 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.312 -6.478 -0.360 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -6.544 -5.645 0.977 1.00 0.00 H new ATOM 316 N ARG A 30 -7.763 -9.518 -0.353 1.00 0.00 N ATOM 317 CA ARG A 30 -8.536 -10.512 -1.165 1.00 0.00 C ATOM 318 C ARG A 30 -7.598 -11.278 -2.103 1.00 0.00 C ATOM 319 O ARG A 30 -7.873 -12.404 -2.469 1.00 0.00 O ATOM 320 CB ARG A 30 -9.620 -9.788 -1.973 1.00 0.00 C ATOM 321 CG ARG A 30 -8.976 -8.804 -2.949 1.00 0.00 C ATOM 322 CD ARG A 30 -10.036 -7.835 -3.480 1.00 0.00 C ATOM 323 NE ARG A 30 -9.378 -6.781 -4.299 1.00 0.00 N ATOM 324 CZ ARG A 30 -10.090 -6.043 -5.107 1.00 0.00 C ATOM 325 NH1 ARG A 30 -11.376 -6.233 -5.204 1.00 0.00 N ATOM 326 NH2 ARG A 30 -9.511 -5.118 -5.821 1.00 0.00 N ATOM 0 H ARG A 30 -7.670 -8.593 -0.772 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.010 -11.227 -0.493 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.223 -10.513 -2.520 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.293 -9.257 -1.300 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.181 -8.250 -2.450 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.517 -9.345 -3.776 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.768 -8.374 -4.081 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.577 -7.381 -2.650 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.371 -6.635 -4.229 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.828 -6.959 -4.648 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.931 -5.655 -5.836 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.504 -4.972 -5.747 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.065 -4.540 -6.453 1.00 0.00 H new ATOM 340 N THR A 31 -6.486 -10.696 -2.485 1.00 0.00 N ATOM 341 CA THR A 31 -5.524 -11.408 -3.380 1.00 0.00 C ATOM 342 C THR A 31 -4.320 -11.839 -2.548 1.00 0.00 C ATOM 343 O THR A 31 -3.564 -12.711 -2.931 1.00 0.00 O ATOM 344 CB THR A 31 -5.040 -10.465 -4.486 1.00 0.00 C ATOM 345 OG1 THR A 31 -4.305 -9.402 -3.903 1.00 0.00 O ATOM 346 CG2 THR A 31 -6.225 -9.890 -5.275 1.00 0.00 C ATOM 0 H THR A 31 -6.204 -9.754 -2.213 1.00 0.00 H new ATOM 0 HA THR A 31 -6.016 -12.271 -3.830 1.00 0.00 H new ATOM 0 HB THR A 31 -4.409 -11.029 -5.173 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.991 -8.796 -4.607 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.854 -9.224 -6.054 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.788 -10.704 -5.731 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.875 -9.333 -4.600 1.00 0.00 H new ATOM 354 N GLY A 32 -4.134 -11.227 -1.411 1.00 0.00 N ATOM 355 CA GLY A 32 -2.979 -11.591 -0.544 1.00 0.00 C ATOM 356 C GLY A 32 -1.673 -11.198 -1.237 1.00 0.00 C ATOM 357 O GLY A 32 -0.615 -11.216 -0.640 1.00 0.00 O ATOM 0 H GLY A 32 -4.734 -10.488 -1.044 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.059 -11.084 0.418 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.987 -12.662 -0.341 1.00 0.00 H new ATOM 361 N LYS A 33 -1.735 -10.847 -2.493 1.00 0.00 N ATOM 362 CA LYS A 33 -0.497 -10.458 -3.220 1.00 0.00 C ATOM 363 C LYS A 33 -0.088 -9.045 -2.790 1.00 0.00 C ATOM 364 O LYS A 33 -0.528 -8.544 -1.772 1.00 0.00 O ATOM 365 CB LYS A 33 -0.771 -10.505 -4.745 1.00 0.00 C ATOM 366 CG LYS A 33 0.279 -11.365 -5.462 1.00 0.00 C ATOM 367 CD LYS A 33 1.638 -10.656 -5.439 1.00 0.00 C ATOM 368 CE LYS A 33 2.681 -11.538 -6.130 1.00 0.00 C ATOM 369 NZ LYS A 33 2.653 -12.902 -5.529 1.00 0.00 N ATOM 0 H LYS A 33 -2.591 -10.813 -3.046 1.00 0.00 H new ATOM 0 HA LYS A 33 0.314 -11.147 -2.986 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.766 -10.911 -4.928 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.759 -9.494 -5.152 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.358 -12.338 -4.976 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.029 -11.547 -6.492 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.567 -9.693 -5.944 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.939 -10.455 -4.411 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.474 -11.595 -7.199 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.673 -11.101 -6.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.601 -13.326 -5.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.363 -12.836 -4.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.976 -13.496 -6.048 1.00 0.00 H new ATOM 383 N GLU A 34 0.747 -8.398 -3.569 1.00 0.00 N ATOM 384 CA GLU A 34 1.196 -7.012 -3.225 1.00 0.00 C ATOM 385 C GLU A 34 1.018 -6.090 -4.435 1.00 0.00 C ATOM 386 O GLU A 34 0.576 -6.504 -5.488 1.00 0.00 O ATOM 387 CB GLU A 34 2.674 -7.033 -2.828 1.00 0.00 C ATOM 388 CG GLU A 34 2.832 -7.712 -1.466 1.00 0.00 C ATOM 389 CD GLU A 34 4.319 -7.916 -1.169 1.00 0.00 C ATOM 390 OE1 GLU A 34 5.026 -6.925 -1.085 1.00 0.00 O ATOM 391 OE2 GLU A 34 4.724 -9.058 -1.029 1.00 0.00 O ATOM 0 H GLU A 34 1.138 -8.773 -4.433 1.00 0.00 H new ATOM 0 HA GLU A 34 0.595 -6.643 -2.394 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.255 -7.566 -3.581 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.064 -6.016 -2.786 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.375 -7.101 -0.688 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.314 -8.671 -1.463 1.00 0.00 H new ATOM 398 N PHE A 35 1.361 -4.838 -4.281 1.00 0.00 N ATOM 399 CA PHE A 35 1.220 -3.863 -5.406 1.00 0.00 C ATOM 400 C PHE A 35 2.389 -2.872 -5.354 1.00 0.00 C ATOM 401 O PHE A 35 2.542 -2.132 -4.408 1.00 0.00 O ATOM 402 CB PHE A 35 -0.113 -3.103 -5.251 1.00 0.00 C ATOM 403 CG PHE A 35 -1.221 -3.846 -5.966 1.00 0.00 C ATOM 404 CD1 PHE A 35 -1.804 -4.973 -5.376 1.00 0.00 C ATOM 405 CD2 PHE A 35 -1.656 -3.406 -7.220 1.00 0.00 C ATOM 406 CE1 PHE A 35 -2.826 -5.661 -6.041 1.00 0.00 C ATOM 407 CE2 PHE A 35 -2.678 -4.092 -7.887 1.00 0.00 C ATOM 408 CZ PHE A 35 -3.262 -5.220 -7.297 1.00 0.00 C ATOM 0 H PHE A 35 1.736 -4.445 -3.418 1.00 0.00 H new ATOM 0 HA PHE A 35 1.228 -4.388 -6.361 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.359 -2.996 -4.195 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.017 -2.097 -5.659 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -1.466 -5.312 -4.408 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -1.203 -2.537 -7.674 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.278 -6.530 -5.586 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -3.016 -3.752 -8.855 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.050 -5.751 -7.811 1.00 0.00 H new ATOM 418 N GLY A 36 3.209 -2.850 -6.368 1.00 0.00 N ATOM 419 CA GLY A 36 4.359 -1.903 -6.370 1.00 0.00 C ATOM 420 C GLY A 36 3.849 -0.481 -6.610 1.00 0.00 C ATOM 421 O GLY A 36 3.148 -0.220 -7.569 1.00 0.00 O ATOM 0 H GLY A 36 3.133 -3.445 -7.193 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.888 -1.955 -5.419 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.071 -2.181 -7.147 1.00 0.00 H new ATOM 425 N LEU A 37 4.193 0.442 -5.745 1.00 0.00 N ATOM 426 CA LEU A 37 3.730 1.858 -5.911 1.00 0.00 C ATOM 427 C LEU A 37 4.894 2.726 -6.387 1.00 0.00 C ATOM 428 O LEU A 37 4.794 3.446 -7.359 1.00 0.00 O ATOM 429 CB LEU A 37 3.233 2.399 -4.562 1.00 0.00 C ATOM 430 CG LEU A 37 2.406 1.336 -3.843 1.00 0.00 C ATOM 431 CD1 LEU A 37 1.904 1.901 -2.514 1.00 0.00 C ATOM 432 CD2 LEU A 37 1.211 0.933 -4.716 1.00 0.00 C ATOM 0 H LEU A 37 4.778 0.276 -4.926 1.00 0.00 H new ATOM 0 HA LEU A 37 2.923 1.884 -6.643 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.082 2.691 -3.943 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.631 3.294 -4.720 1.00 0.00 H new ATOM 0 HG LEU A 37 3.024 0.458 -3.656 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.313 1.145 -1.997 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.755 2.183 -1.894 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.286 2.779 -2.702 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.623 0.174 -4.200 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.588 1.807 -4.907 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.571 0.531 -5.663 1.00 0.00 H new ATOM 444 N GLY A 38 5.992 2.670 -5.690 1.00 0.00 N ATOM 445 CA GLY A 38 7.172 3.493 -6.067 1.00 0.00 C ATOM 446 C GLY A 38 7.972 3.808 -4.805 1.00 0.00 C ATOM 447 O GLY A 38 7.689 3.300 -3.739 1.00 0.00 O ATOM 0 H GLY A 38 6.124 2.083 -4.866 1.00 0.00 H new ATOM 0 HA2 GLY A 38 7.793 2.957 -6.784 1.00 0.00 H new ATOM 0 HA3 GLY A 38 6.851 4.415 -6.551 1.00 0.00 H new ATOM 451 N ARG A 39 8.970 4.638 -4.915 1.00 0.00 N ATOM 452 CA ARG A 39 9.798 4.987 -3.722 1.00 0.00 C ATOM 453 C ARG A 39 9.311 6.313 -3.140 1.00 0.00 C ATOM 454 O ARG A 39 9.940 6.892 -2.277 1.00 0.00 O ATOM 455 CB ARG A 39 11.254 5.147 -4.149 1.00 0.00 C ATOM 456 CG ARG A 39 11.715 3.927 -4.955 1.00 0.00 C ATOM 457 CD ARG A 39 13.030 4.260 -5.661 1.00 0.00 C ATOM 458 NE ARG A 39 14.060 4.618 -4.651 1.00 0.00 N ATOM 459 CZ ARG A 39 15.320 4.635 -4.986 1.00 0.00 C ATOM 460 NH1 ARG A 39 15.676 4.341 -6.205 1.00 0.00 N ATOM 461 NH2 ARG A 39 16.225 4.946 -4.101 1.00 0.00 N ATOM 0 H ARG A 39 9.251 5.093 -5.783 1.00 0.00 H new ATOM 0 HA ARG A 39 9.711 4.197 -2.976 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.366 6.050 -4.749 1.00 0.00 H new ATOM 0 HB3 ARG A 39 11.886 5.269 -3.269 1.00 0.00 H new ATOM 0 HG2 ARG A 39 11.849 3.070 -4.295 1.00 0.00 H new ATOM 0 HG3 ARG A 39 10.955 3.651 -5.686 1.00 0.00 H new ATOM 0 HD2 ARG A 39 13.365 3.406 -6.250 1.00 0.00 H new ATOM 0 HD3 ARG A 39 12.883 5.088 -6.355 1.00 0.00 H new ATOM 0 HE ARG A 39 13.782 4.850 -3.698 1.00 0.00 H new ATOM 0 HH11 ARG A 39 14.969 4.097 -6.898 1.00 0.00 H new ATOM 0 HH12 ARG A 39 16.662 4.355 -6.466 1.00 0.00 H new ATOM 0 HH21 ARG A 39 15.947 5.176 -3.147 1.00 0.00 H new ATOM 0 HH22 ARG A 39 17.211 4.959 -4.363 1.00 0.00 H new ATOM 475 N ASP A 40 8.205 6.809 -3.621 1.00 0.00 N ATOM 476 CA ASP A 40 7.682 8.114 -3.116 1.00 0.00 C ATOM 477 C ASP A 40 6.662 7.884 -1.998 1.00 0.00 C ATOM 478 O ASP A 40 5.504 7.605 -2.239 1.00 0.00 O ATOM 479 CB ASP A 40 7.006 8.862 -4.266 1.00 0.00 C ATOM 480 CG ASP A 40 8.058 9.268 -5.298 1.00 0.00 C ATOM 481 OD1 ASP A 40 8.951 10.020 -4.941 1.00 0.00 O ATOM 482 OD2 ASP A 40 7.955 8.822 -6.428 1.00 0.00 O ATOM 0 H ASP A 40 7.638 6.367 -4.344 1.00 0.00 H new ATOM 0 HA ASP A 40 8.513 8.700 -2.722 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.250 8.229 -4.731 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.493 9.746 -3.887 1.00 0.00 H new ATOM 487 N ARG A 41 7.089 8.023 -0.773 1.00 0.00 N ATOM 488 CA ARG A 41 6.165 7.844 0.383 1.00 0.00 C ATOM 489 C ARG A 41 4.970 8.786 0.211 1.00 0.00 C ATOM 490 O ARG A 41 3.924 8.599 0.798 1.00 0.00 O ATOM 491 CB ARG A 41 6.931 8.194 1.667 1.00 0.00 C ATOM 492 CG ARG A 41 6.013 8.093 2.885 1.00 0.00 C ATOM 493 CD ARG A 41 6.793 8.480 4.142 1.00 0.00 C ATOM 494 NE ARG A 41 8.091 7.750 4.169 1.00 0.00 N ATOM 495 CZ ARG A 41 9.036 8.131 4.985 1.00 0.00 C ATOM 496 NH1 ARG A 41 8.839 9.147 5.783 1.00 0.00 N ATOM 497 NH2 ARG A 41 10.173 7.491 5.009 1.00 0.00 N ATOM 0 H ARG A 41 8.050 8.256 -0.521 1.00 0.00 H new ATOM 0 HA ARG A 41 5.804 6.817 0.438 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.779 7.519 1.787 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.335 9.203 1.592 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.152 8.750 2.761 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.628 7.078 2.981 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.969 9.556 4.156 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.211 8.240 5.032 1.00 0.00 H new ATOM 0 HE ARG A 41 8.241 6.953 3.550 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.947 9.642 5.768 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.577 9.445 6.421 1.00 0.00 H new ATOM 0 HH21 ARG A 41 10.323 6.694 4.390 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.912 7.788 5.646 1.00 0.00 H new ATOM 511 N ARG A 42 5.122 9.796 -0.597 1.00 0.00 N ATOM 512 CA ARG A 42 4.011 10.757 -0.821 1.00 0.00 C ATOM 513 C ARG A 42 2.968 10.116 -1.728 1.00 0.00 C ATOM 514 O ARG A 42 1.796 10.055 -1.408 1.00 0.00 O ATOM 515 CB ARG A 42 4.561 12.025 -1.483 1.00 0.00 C ATOM 516 CG ARG A 42 5.688 12.606 -0.618 1.00 0.00 C ATOM 517 CD ARG A 42 5.152 12.972 0.780 1.00 0.00 C ATOM 518 NE ARG A 42 5.849 14.198 1.289 1.00 0.00 N ATOM 519 CZ ARG A 42 7.152 14.305 1.261 1.00 0.00 C ATOM 520 NH1 ARG A 42 7.896 13.288 0.925 1.00 0.00 N ATOM 521 NH2 ARG A 42 7.715 15.427 1.621 1.00 0.00 N ATOM 0 H ARG A 42 5.977 9.998 -1.116 1.00 0.00 H new ATOM 0 HA ARG A 42 3.552 11.018 0.133 1.00 0.00 H new ATOM 0 HB2 ARG A 42 4.936 11.794 -2.480 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.765 12.760 -1.604 1.00 0.00 H new ATOM 0 HG2 ARG A 42 6.497 11.881 -0.527 1.00 0.00 H new ATOM 0 HG3 ARG A 42 6.106 13.491 -1.098 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.077 13.147 0.732 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.309 12.142 1.468 1.00 0.00 H new ATOM 0 HE ARG A 42 5.294 14.966 1.666 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.462 12.398 0.681 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.911 13.383 0.907 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.139 16.213 1.922 1.00 0.00 H new ATOM 0 HH22 ARG A 42 8.731 15.517 1.602 1.00 0.00 H new ATOM 535 N ILE A 43 3.390 9.643 -2.865 1.00 0.00 N ATOM 536 CA ILE A 43 2.431 9.014 -3.805 1.00 0.00 C ATOM 537 C ILE A 43 2.069 7.614 -3.311 1.00 0.00 C ATOM 538 O ILE A 43 0.946 7.178 -3.441 1.00 0.00 O ATOM 539 CB ILE A 43 3.065 8.929 -5.197 1.00 0.00 C ATOM 540 CG1 ILE A 43 3.404 10.341 -5.681 1.00 0.00 C ATOM 541 CG2 ILE A 43 2.086 8.275 -6.175 1.00 0.00 C ATOM 542 CD1 ILE A 43 4.330 10.256 -6.893 1.00 0.00 C ATOM 0 H ILE A 43 4.359 9.666 -3.182 1.00 0.00 H new ATOM 0 HA ILE A 43 1.524 9.617 -3.858 1.00 0.00 H new ATOM 0 HB ILE A 43 3.973 8.328 -5.146 1.00 0.00 H new ATOM 0 HG12 ILE A 43 2.491 10.876 -5.944 1.00 0.00 H new ATOM 0 HG13 ILE A 43 3.885 10.905 -4.882 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.543 8.217 -7.163 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.842 7.271 -5.829 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.175 8.871 -6.231 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.571 11.261 -7.238 1.00 0.00 H new ATOM 0 HD12 ILE A 43 5.248 9.738 -6.614 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.833 9.708 -7.693 1.00 0.00 H new ATOM 554 N ALA A 44 3.006 6.906 -2.748 1.00 0.00 N ATOM 555 CA ALA A 44 2.710 5.532 -2.255 1.00 0.00 C ATOM 556 C ALA A 44 1.628 5.581 -1.171 1.00 0.00 C ATOM 557 O ALA A 44 0.586 4.970 -1.300 1.00 0.00 O ATOM 558 CB ALA A 44 3.994 4.917 -1.690 1.00 0.00 C ATOM 0 H ALA A 44 3.966 7.219 -2.607 1.00 0.00 H new ATOM 0 HA ALA A 44 2.344 4.920 -3.080 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.786 3.911 -1.327 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.751 4.871 -2.473 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.360 5.531 -0.867 1.00 0.00 H new ATOM 564 N ILE A 45 1.856 6.295 -0.103 1.00 0.00 N ATOM 565 CA ILE A 45 0.824 6.360 0.971 1.00 0.00 C ATOM 566 C ILE A 45 -0.529 6.723 0.348 1.00 0.00 C ATOM 567 O ILE A 45 -1.557 6.204 0.735 1.00 0.00 O ATOM 568 CB ILE A 45 1.221 7.418 2.014 1.00 0.00 C ATOM 569 CG1 ILE A 45 2.450 6.915 2.790 1.00 0.00 C ATOM 570 CG2 ILE A 45 0.049 7.650 2.984 1.00 0.00 C ATOM 571 CD1 ILE A 45 2.864 7.942 3.852 1.00 0.00 C ATOM 0 H ILE A 45 2.705 6.832 0.072 1.00 0.00 H new ATOM 0 HA ILE A 45 0.749 5.391 1.464 1.00 0.00 H new ATOM 0 HB ILE A 45 1.461 8.358 1.517 1.00 0.00 H new ATOM 0 HG12 ILE A 45 2.223 5.961 3.266 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.277 6.740 2.102 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.331 8.400 3.723 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.821 7.999 2.427 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.195 6.716 3.490 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.735 7.574 4.394 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.111 8.887 3.368 1.00 0.00 H new ATOM 0 HD13 ILE A 45 2.041 8.096 4.550 1.00 0.00 H new ATOM 583 N THR A 46 -0.541 7.612 -0.609 1.00 0.00 N ATOM 584 CA THR A 46 -1.835 8.002 -1.240 1.00 0.00 C ATOM 585 C THR A 46 -2.551 6.745 -1.762 1.00 0.00 C ATOM 586 O THR A 46 -3.711 6.521 -1.475 1.00 0.00 O ATOM 587 CB THR A 46 -1.551 9.002 -2.382 1.00 0.00 C ATOM 588 OG1 THR A 46 -1.698 10.324 -1.882 1.00 0.00 O ATOM 589 CG2 THR A 46 -2.520 8.804 -3.558 1.00 0.00 C ATOM 0 H THR A 46 0.285 8.083 -0.979 1.00 0.00 H new ATOM 0 HA THR A 46 -2.487 8.482 -0.510 1.00 0.00 H new ATOM 0 HB THR A 46 -0.536 8.832 -2.742 1.00 0.00 H new ATOM 0 HG1 THR A 46 -1.518 10.967 -2.599 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.291 9.524 -4.343 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.414 7.793 -3.951 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.544 8.954 -3.215 1.00 0.00 H new ATOM 597 N GLU A 47 -1.877 5.935 -2.527 1.00 0.00 N ATOM 598 CA GLU A 47 -2.534 4.709 -3.066 1.00 0.00 C ATOM 599 C GLU A 47 -2.941 3.808 -1.905 1.00 0.00 C ATOM 600 O GLU A 47 -4.002 3.218 -1.899 1.00 0.00 O ATOM 601 CB GLU A 47 -1.557 3.951 -3.964 1.00 0.00 C ATOM 602 CG GLU A 47 -0.958 4.903 -4.991 1.00 0.00 C ATOM 603 CD GLU A 47 -0.278 4.101 -6.105 1.00 0.00 C ATOM 604 OE1 GLU A 47 -0.935 3.254 -6.685 1.00 0.00 O ATOM 605 OE2 GLU A 47 0.891 4.349 -6.357 1.00 0.00 O ATOM 0 H GLU A 47 -0.904 6.066 -2.803 1.00 0.00 H new ATOM 0 HA GLU A 47 -3.412 4.995 -3.644 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.765 3.506 -3.362 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.072 3.133 -4.469 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -1.738 5.538 -5.411 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.235 5.562 -4.511 1.00 0.00 H new ATOM 612 N ALA A 48 -2.095 3.690 -0.927 1.00 0.00 N ATOM 613 CA ALA A 48 -2.424 2.820 0.238 1.00 0.00 C ATOM 614 C ALA A 48 -3.666 3.352 0.963 1.00 0.00 C ATOM 615 O ALA A 48 -4.500 2.596 1.416 1.00 0.00 O ATOM 616 CB ALA A 48 -1.241 2.799 1.206 1.00 0.00 C ATOM 0 H ALA A 48 -1.189 4.156 -0.880 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.627 1.810 -0.119 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.480 2.163 2.059 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.361 2.407 0.696 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.038 3.812 1.554 1.00 0.00 H new ATOM 622 N ILE A 49 -3.787 4.646 1.091 1.00 0.00 N ATOM 623 CA ILE A 49 -4.967 5.221 1.805 1.00 0.00 C ATOM 624 C ILE A 49 -6.269 4.824 1.101 1.00 0.00 C ATOM 625 O ILE A 49 -7.179 4.313 1.720 1.00 0.00 O ATOM 626 CB ILE A 49 -4.835 6.752 1.862 1.00 0.00 C ATOM 627 CG1 ILE A 49 -3.768 7.115 2.900 1.00 0.00 C ATOM 628 CG2 ILE A 49 -6.173 7.390 2.263 1.00 0.00 C ATOM 629 CD1 ILE A 49 -3.414 8.598 2.778 1.00 0.00 C ATOM 0 H ILE A 49 -3.121 5.331 0.733 1.00 0.00 H new ATOM 0 HA ILE A 49 -4.996 4.824 2.820 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.551 7.126 0.879 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.135 6.900 3.904 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.877 6.505 2.749 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -6.063 8.474 2.299 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.936 7.127 1.530 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -6.471 7.023 3.245 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.655 8.853 3.518 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.029 8.799 1.778 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.306 9.200 2.951 1.00 0.00 H new ATOM 641 N GLN A 50 -6.378 5.059 -0.176 1.00 0.00 N ATOM 642 CA GLN A 50 -7.644 4.690 -0.873 1.00 0.00 C ATOM 643 C GLN A 50 -7.874 3.190 -0.709 1.00 0.00 C ATOM 644 O GLN A 50 -8.996 2.727 -0.647 1.00 0.00 O ATOM 645 CB GLN A 50 -7.552 5.039 -2.360 1.00 0.00 C ATOM 646 CG GLN A 50 -6.224 4.535 -2.923 1.00 0.00 C ATOM 647 CD GLN A 50 -6.150 4.854 -4.417 1.00 0.00 C ATOM 648 OE1 GLN A 50 -5.435 4.203 -5.152 1.00 0.00 O ATOM 649 NE2 GLN A 50 -6.863 5.833 -4.898 1.00 0.00 N ATOM 0 H GLN A 50 -5.659 5.484 -0.761 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.475 5.246 -0.438 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.383 4.588 -2.902 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.631 6.118 -2.496 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -5.392 5.005 -2.398 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -6.134 3.460 -2.765 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -7.463 6.379 -4.279 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.821 6.053 -5.893 1.00 0.00 H new ATOM 658 N ALA A 51 -6.819 2.430 -0.618 1.00 0.00 N ATOM 659 CA ALA A 51 -6.978 0.963 -0.433 1.00 0.00 C ATOM 660 C ALA A 51 -7.621 0.714 0.931 1.00 0.00 C ATOM 661 O ALA A 51 -8.490 -0.123 1.079 1.00 0.00 O ATOM 662 CB ALA A 51 -5.605 0.288 -0.489 1.00 0.00 C ATOM 0 H ALA A 51 -5.855 2.761 -0.664 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.607 0.550 -1.222 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.722 -0.787 -0.353 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.143 0.483 -1.457 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -4.971 0.687 0.303 1.00 0.00 H new ATOM 668 N ASN A 52 -7.200 1.442 1.928 1.00 0.00 N ATOM 669 CA ASN A 52 -7.781 1.260 3.284 1.00 0.00 C ATOM 670 C ASN A 52 -9.238 1.730 3.280 1.00 0.00 C ATOM 671 O ASN A 52 -10.097 1.123 3.890 1.00 0.00 O ATOM 672 CB ASN A 52 -6.973 2.088 4.286 1.00 0.00 C ATOM 673 CG ASN A 52 -5.675 1.353 4.633 1.00 0.00 C ATOM 674 OD1 ASN A 52 -5.704 0.282 5.204 1.00 0.00 O ATOM 675 ND2 ASN A 52 -4.529 1.890 4.314 1.00 0.00 N ATOM 0 H ASN A 52 -6.476 2.157 1.860 1.00 0.00 H new ATOM 0 HA ASN A 52 -7.745 0.208 3.566 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -6.746 3.067 3.865 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -7.559 2.258 5.189 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -3.659 1.410 4.544 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -4.503 2.790 3.834 1.00 0.00 H new ATOM 682 N ILE A 53 -9.524 2.802 2.597 1.00 0.00 N ATOM 683 CA ILE A 53 -10.925 3.303 2.558 1.00 0.00 C ATOM 684 C ILE A 53 -11.779 2.317 1.765 1.00 0.00 C ATOM 685 O ILE A 53 -12.958 2.158 2.014 1.00 0.00 O ATOM 686 CB ILE A 53 -10.961 4.677 1.885 1.00 0.00 C ATOM 687 CG1 ILE A 53 -10.178 5.678 2.745 1.00 0.00 C ATOM 688 CG2 ILE A 53 -12.417 5.138 1.751 1.00 0.00 C ATOM 689 CD1 ILE A 53 -10.060 7.021 2.014 1.00 0.00 C ATOM 0 H ILE A 53 -8.850 3.352 2.065 1.00 0.00 H new ATOM 0 HA ILE A 53 -11.314 3.395 3.572 1.00 0.00 H new ATOM 0 HB ILE A 53 -10.510 4.617 0.895 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -10.681 5.819 3.702 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -9.185 5.284 2.962 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -12.446 6.117 1.272 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -12.971 4.421 1.146 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -12.870 5.205 2.740 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -9.503 7.724 2.633 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -9.537 6.876 1.069 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -11.056 7.419 1.820 1.00 0.00 H new