USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 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 Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.0498 X(o=-0.05,f=-0.05) USER MOD Single : A 21 ASN : amide:sc= -0.834 X(o=-0.83,f=-1.3) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc=-0.000185 USER MOD Single : A 25 CYS SG : rot -0:sc= -0.114 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 91:sc= 0.298 USER MOD Single : A 50 GLN : amide:sc= -0.0257 K(o=-0.026,f=-1.8!) USER MOD Single : A 52 ASN : amide:sc= -0.102 K(o=-0.1,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 12 4.558 2.733 9.307 1.00 0.00 N ATOM 14 CA LEU A 12 3.961 2.996 7.971 1.00 0.00 C ATOM 15 C LEU A 12 2.516 2.472 7.947 1.00 0.00 C ATOM 16 O LEU A 12 2.205 1.492 8.594 1.00 0.00 O ATOM 17 CB LEU A 12 4.777 2.262 6.901 1.00 0.00 C ATOM 18 CG LEU A 12 6.272 2.509 7.122 1.00 0.00 C ATOM 19 CD1 LEU A 12 7.072 1.799 6.024 1.00 0.00 C ATOM 20 CD2 LEU A 12 6.560 4.016 7.077 1.00 0.00 C ATOM 0 HA LEU A 12 3.968 4.068 7.772 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.567 1.193 6.941 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.486 2.607 5.909 1.00 0.00 H new ATOM 0 HG LEU A 12 6.564 2.118 8.097 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.137 1.973 6.179 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.870 0.728 6.061 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.779 2.190 5.050 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.625 4.188 7.235 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.268 4.413 6.105 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.992 4.519 7.860 1.00 0.00 H new ATOM 32 N PRO A 13 1.636 3.106 7.202 1.00 0.00 N ATOM 33 CA PRO A 13 0.214 2.671 7.099 1.00 0.00 C ATOM 34 C PRO A 13 0.082 1.136 7.093 1.00 0.00 C ATOM 35 O PRO A 13 1.022 0.435 6.779 1.00 0.00 O ATOM 36 CB PRO A 13 -0.228 3.261 5.754 1.00 0.00 C ATOM 37 CG PRO A 13 0.594 4.505 5.578 1.00 0.00 C ATOM 38 CD PRO A 13 1.893 4.303 6.377 1.00 0.00 C ATOM 0 HA PRO A 13 -0.390 3.004 7.943 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.055 2.557 4.940 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.294 3.491 5.756 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.812 4.677 4.524 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.052 5.379 5.938 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.747 4.154 5.716 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.117 5.171 6.996 1.00 0.00 H new ATOM 46 N PRO A 14 -1.074 0.616 7.430 1.00 0.00 N ATOM 47 CA PRO A 14 -1.312 -0.857 7.445 1.00 0.00 C ATOM 48 C PRO A 14 -1.367 -1.444 6.027 1.00 0.00 C ATOM 49 O PRO A 14 -1.478 -0.726 5.052 1.00 0.00 O ATOM 50 CB PRO A 14 -2.665 -1.001 8.155 1.00 0.00 C ATOM 51 CG PRO A 14 -3.368 0.287 7.885 1.00 0.00 C ATOM 52 CD PRO A 14 -2.279 1.362 7.836 1.00 0.00 C ATOM 0 HA PRO A 14 -0.509 -1.399 7.944 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.228 -1.850 7.767 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.536 -1.166 9.225 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.915 0.243 6.943 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.096 0.505 8.666 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.524 2.148 7.122 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.146 1.842 8.805 1.00 0.00 H new ATOM 60 N ASN A 15 -1.291 -2.740 5.908 1.00 0.00 N ATOM 61 CA ASN A 15 -1.338 -3.372 4.559 1.00 0.00 C ATOM 62 C ASN A 15 -0.345 -2.678 3.623 1.00 0.00 C ATOM 63 O ASN A 15 -0.462 -2.759 2.416 1.00 0.00 O ATOM 64 CB ASN A 15 -2.751 -3.250 3.984 1.00 0.00 C ATOM 65 CG ASN A 15 -3.746 -3.919 4.933 1.00 0.00 C ATOM 66 OD1 ASN A 15 -3.651 -5.100 5.200 1.00 0.00 O ATOM 67 ND2 ASN A 15 -4.708 -3.208 5.455 1.00 0.00 N ATOM 0 H ASN A 15 -1.198 -3.391 6.688 1.00 0.00 H new ATOM 0 HA ASN A 15 -1.071 -4.425 4.649 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -3.011 -2.200 3.848 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.797 -3.719 3.001 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.379 -3.644 6.087 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.788 -2.216 5.231 1.00 0.00 H new ATOM 74 N LEU A 16 0.636 -2.003 4.173 1.00 0.00 N ATOM 75 CA LEU A 16 1.659 -1.301 3.327 1.00 0.00 C ATOM 76 C LEU A 16 3.052 -1.730 3.792 1.00 0.00 C ATOM 77 O LEU A 16 3.379 -1.637 4.958 1.00 0.00 O ATOM 78 CB LEU A 16 1.505 0.218 3.489 1.00 0.00 C ATOM 79 CG LEU A 16 2.560 0.961 2.650 1.00 0.00 C ATOM 80 CD1 LEU A 16 2.397 0.619 1.159 1.00 0.00 C ATOM 81 CD2 LEU A 16 2.381 2.471 2.851 1.00 0.00 C ATOM 0 H LEU A 16 0.775 -1.906 5.179 1.00 0.00 H new ATOM 0 HA LEU A 16 1.520 -1.561 2.278 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.505 0.523 3.179 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.610 0.490 4.539 1.00 0.00 H new ATOM 0 HG LEU A 16 3.556 0.655 2.971 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.150 1.152 0.579 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.522 -0.454 1.016 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.403 0.917 0.824 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.124 3.007 2.261 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.382 2.765 2.530 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.510 2.716 3.905 1.00 0.00 H new ATOM 93 N TYR A 17 3.868 -2.213 2.885 1.00 0.00 N ATOM 94 CA TYR A 17 5.245 -2.672 3.258 1.00 0.00 C ATOM 95 C TYR A 17 6.292 -1.899 2.464 1.00 0.00 C ATOM 96 O TYR A 17 5.976 -1.136 1.573 1.00 0.00 O ATOM 97 CB TYR A 17 5.378 -4.156 2.931 1.00 0.00 C ATOM 98 CG TYR A 17 4.322 -4.919 3.679 1.00 0.00 C ATOM 99 CD1 TYR A 17 4.580 -5.360 4.977 1.00 0.00 C ATOM 100 CD2 TYR A 17 3.086 -5.177 3.078 1.00 0.00 C ATOM 101 CE1 TYR A 17 3.597 -6.067 5.683 1.00 0.00 C ATOM 102 CE2 TYR A 17 2.101 -5.882 3.778 1.00 0.00 C ATOM 103 CZ TYR A 17 2.356 -6.328 5.082 1.00 0.00 C ATOM 104 OH TYR A 17 1.387 -7.022 5.776 1.00 0.00 O ATOM 0 H TYR A 17 3.638 -2.310 1.896 1.00 0.00 H new ATOM 0 HA TYR A 17 5.402 -2.499 4.323 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.269 -4.316 1.858 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.369 -4.515 3.208 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.536 -5.157 5.437 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.892 -4.832 2.073 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.794 -6.410 6.688 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.146 -6.082 3.315 1.00 0.00 H new ATOM 0 HH TYR A 17 0.588 -7.116 5.216 1.00 0.00 H new ATOM 114 N ILE A 18 7.544 -2.107 2.785 1.00 0.00 N ATOM 115 CA ILE A 18 8.649 -1.404 2.055 1.00 0.00 C ATOM 116 C ILE A 18 9.751 -2.430 1.738 1.00 0.00 C ATOM 117 O ILE A 18 10.129 -3.224 2.576 1.00 0.00 O ATOM 118 CB ILE A 18 9.176 -0.237 2.943 1.00 0.00 C ATOM 119 CG1 ILE A 18 9.385 1.039 2.100 1.00 0.00 C ATOM 120 CG2 ILE A 18 10.490 -0.606 3.658 1.00 0.00 C ATOM 121 CD1 ILE A 18 10.483 0.827 1.053 1.00 0.00 C ATOM 0 H ILE A 18 7.852 -2.737 3.526 1.00 0.00 H new ATOM 0 HA ILE A 18 8.298 -0.977 1.115 1.00 0.00 H new ATOM 0 HB ILE A 18 8.418 -0.048 3.703 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.452 1.310 1.605 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.654 1.871 2.752 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.822 0.235 4.266 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.325 -1.473 4.298 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.254 -0.842 2.917 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.612 1.740 0.471 1.00 0.00 H new ATOM 0 HD12 ILE A 18 11.420 0.580 1.553 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.200 0.011 0.389 1.00 0.00 H new ATOM 133 N ARG A 19 10.259 -2.427 0.532 1.00 0.00 N ATOM 134 CA ARG A 19 11.325 -3.411 0.163 1.00 0.00 C ATOM 135 C ARG A 19 12.705 -2.821 0.464 1.00 0.00 C ATOM 136 O ARG A 19 12.908 -1.625 0.393 1.00 0.00 O ATOM 137 CB ARG A 19 11.232 -3.725 -1.333 1.00 0.00 C ATOM 138 CG ARG A 19 9.811 -4.173 -1.679 1.00 0.00 C ATOM 139 CD ARG A 19 9.777 -4.720 -3.111 1.00 0.00 C ATOM 140 NE ARG A 19 10.740 -3.956 -3.959 1.00 0.00 N ATOM 141 CZ ARG A 19 11.089 -4.417 -5.129 1.00 0.00 C ATOM 142 NH1 ARG A 19 10.585 -5.540 -5.565 1.00 0.00 N ATOM 143 NH2 ARG A 19 11.941 -3.755 -5.864 1.00 0.00 N ATOM 0 H ARG A 19 9.983 -1.787 -0.213 1.00 0.00 H new ATOM 0 HA ARG A 19 11.185 -4.323 0.744 1.00 0.00 H new ATOM 0 HB2 ARG A 19 11.498 -2.844 -1.917 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.944 -4.507 -1.595 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.480 -4.940 -0.978 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.121 -3.334 -1.583 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.035 -5.779 -3.113 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.770 -4.636 -3.520 1.00 0.00 H new ATOM 0 HE ARG A 19 11.125 -3.073 -3.623 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.919 -6.057 -4.991 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.858 -5.900 -6.479 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.334 -2.877 -5.524 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.214 -4.115 -6.778 1.00 0.00 H new ATOM 157 N ASN A 20 13.659 -3.653 0.793 1.00 0.00 N ATOM 158 CA ASN A 20 15.025 -3.137 1.089 1.00 0.00 C ATOM 159 C ASN A 20 15.506 -2.288 -0.088 1.00 0.00 C ATOM 160 O ASN A 20 16.526 -1.632 -0.018 1.00 0.00 O ATOM 161 CB ASN A 20 15.986 -4.311 1.292 1.00 0.00 C ATOM 162 CG ASN A 20 15.465 -5.218 2.406 1.00 0.00 C ATOM 163 OD1 ASN A 20 15.300 -4.785 3.529 1.00 0.00 O ATOM 164 ND2 ASN A 20 15.196 -6.468 2.142 1.00 0.00 N ATOM 0 H ASN A 20 13.550 -4.664 0.869 1.00 0.00 H new ATOM 0 HA ASN A 20 14.997 -2.532 1.995 1.00 0.00 H new ATOM 0 HB2 ASN A 20 16.085 -4.877 0.366 1.00 0.00 H new ATOM 0 HB3 ASN A 20 16.979 -3.941 1.546 1.00 0.00 H new ATOM 0 HD21 ASN A 20 14.847 -7.081 2.879 1.00 0.00 H new ATOM 0 HD22 ASN A 20 15.335 -6.831 1.199 1.00 0.00 H new ATOM 171 N ASN A 21 14.778 -2.300 -1.172 1.00 0.00 N ATOM 172 CA ASN A 21 15.181 -1.500 -2.361 1.00 0.00 C ATOM 173 C ASN A 21 14.565 -0.105 -2.261 1.00 0.00 C ATOM 174 O ASN A 21 14.753 0.734 -3.120 1.00 0.00 O ATOM 175 CB ASN A 21 14.670 -2.197 -3.622 1.00 0.00 C ATOM 176 CG ASN A 21 15.357 -3.556 -3.766 1.00 0.00 C ATOM 177 OD1 ASN A 21 16.455 -3.748 -3.282 1.00 0.00 O ATOM 178 ND2 ASN A 21 14.755 -4.514 -4.415 1.00 0.00 N ATOM 0 H ASN A 21 13.916 -2.834 -1.284 1.00 0.00 H new ATOM 0 HA ASN A 21 16.267 -1.413 -2.403 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.589 -2.328 -3.566 1.00 0.00 H new ATOM 0 HB3 ASN A 21 14.871 -1.581 -4.498 1.00 0.00 H new ATOM 0 HD21 ASN A 21 15.206 -5.423 -4.516 1.00 0.00 H new ATOM 0 HD22 ASN A 21 13.833 -4.354 -4.822 1.00 0.00 H new ATOM 185 N GLY A 22 13.832 0.151 -1.210 1.00 0.00 N ATOM 186 CA GLY A 22 13.203 1.492 -1.040 1.00 0.00 C ATOM 187 C GLY A 22 11.897 1.555 -1.836 1.00 0.00 C ATOM 188 O GLY A 22 11.249 2.581 -1.899 1.00 0.00 O ATOM 0 H GLY A 22 13.642 -0.514 -0.460 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.006 1.681 0.015 1.00 0.00 H new ATOM 0 HA3 GLY A 22 13.886 2.270 -1.381 1.00 0.00 H new ATOM 192 N TYR A 23 11.503 0.468 -2.444 1.00 0.00 N ATOM 193 CA TYR A 23 10.234 0.471 -3.234 1.00 0.00 C ATOM 194 C TYR A 23 9.066 0.125 -2.306 1.00 0.00 C ATOM 195 O TYR A 23 9.103 -0.846 -1.577 1.00 0.00 O ATOM 196 CB TYR A 23 10.333 -0.574 -4.366 1.00 0.00 C ATOM 197 CG TYR A 23 10.877 0.069 -5.622 1.00 0.00 C ATOM 198 CD1 TYR A 23 10.004 0.704 -6.513 1.00 0.00 C ATOM 199 CD2 TYR A 23 12.250 0.031 -5.890 1.00 0.00 C ATOM 200 CE1 TYR A 23 10.505 1.302 -7.675 1.00 0.00 C ATOM 201 CE2 TYR A 23 12.751 0.629 -7.052 1.00 0.00 C ATOM 202 CZ TYR A 23 11.879 1.264 -7.945 1.00 0.00 C ATOM 203 OH TYR A 23 12.373 1.855 -9.090 1.00 0.00 O ATOM 0 H TYR A 23 12.003 -0.421 -2.429 1.00 0.00 H new ATOM 0 HA TYR A 23 10.070 1.456 -3.671 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.981 -1.394 -4.058 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.350 -1.001 -4.564 1.00 0.00 H new ATOM 0 HD1 TYR A 23 8.945 0.732 -6.304 1.00 0.00 H new ATOM 0 HD2 TYR A 23 12.922 -0.459 -5.201 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.833 1.793 -8.363 1.00 0.00 H new ATOM 0 HE2 TYR A 23 13.810 0.601 -7.260 1.00 0.00 H new ATOM 0 HH TYR A 23 13.346 1.739 -9.124 1.00 0.00 H new ATOM 213 N TYR A 24 8.029 0.914 -2.336 1.00 0.00 N ATOM 214 CA TYR A 24 6.850 0.640 -1.467 1.00 0.00 C ATOM 215 C TYR A 24 5.933 -0.363 -2.173 1.00 0.00 C ATOM 216 O TYR A 24 5.953 -0.496 -3.380 1.00 0.00 O ATOM 217 CB TYR A 24 6.093 1.955 -1.222 1.00 0.00 C ATOM 218 CG TYR A 24 6.673 2.677 -0.025 1.00 0.00 C ATOM 219 CD1 TYR A 24 7.923 3.299 -0.121 1.00 0.00 C ATOM 220 CD2 TYR A 24 5.956 2.729 1.176 1.00 0.00 C ATOM 221 CE1 TYR A 24 8.455 3.975 0.984 1.00 0.00 C ATOM 222 CE2 TYR A 24 6.487 3.402 2.282 1.00 0.00 C ATOM 223 CZ TYR A 24 7.737 4.026 2.186 1.00 0.00 C ATOM 224 OH TYR A 24 8.261 4.690 3.277 1.00 0.00 O ATOM 0 H TYR A 24 7.947 1.741 -2.928 1.00 0.00 H new ATOM 0 HA TYR A 24 7.174 0.225 -0.512 1.00 0.00 H new ATOM 0 HB2 TYR A 24 6.158 2.590 -2.105 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.036 1.749 -1.054 1.00 0.00 H new ATOM 0 HD1 TYR A 24 8.477 3.258 -1.047 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.991 2.249 1.249 1.00 0.00 H new ATOM 0 HE1 TYR A 24 9.419 4.457 0.910 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.933 3.440 3.209 1.00 0.00 H new ATOM 0 HH TYR A 24 7.635 4.630 4.028 1.00 0.00 H new ATOM 234 N CYS A 25 5.125 -1.067 -1.426 1.00 0.00 N ATOM 235 CA CYS A 25 4.201 -2.058 -2.051 1.00 0.00 C ATOM 236 C CYS A 25 2.968 -2.235 -1.164 1.00 0.00 C ATOM 237 O CYS A 25 3.075 -2.471 0.023 1.00 0.00 O ATOM 238 CB CYS A 25 4.915 -3.404 -2.200 1.00 0.00 C ATOM 239 SG CYS A 25 6.277 -3.236 -3.380 1.00 0.00 S ATOM 0 H CYS A 25 5.065 -0.999 -0.410 1.00 0.00 H new ATOM 0 HA CYS A 25 3.897 -1.697 -3.034 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.295 -3.735 -1.234 1.00 0.00 H new ATOM 0 HB3 CYS A 25 4.213 -4.164 -2.544 1.00 0.00 H new ATOM 0 HG CYS A 25 6.319 -2.014 -3.823 1.00 0.00 H new ATOM 245 N TYR A 26 1.796 -2.130 -1.731 1.00 0.00 N ATOM 246 CA TYR A 26 0.551 -2.298 -0.922 1.00 0.00 C ATOM 247 C TYR A 26 0.069 -3.740 -1.048 1.00 0.00 C ATOM 248 O TYR A 26 0.215 -4.360 -2.083 1.00 0.00 O ATOM 249 CB TYR A 26 -0.534 -1.363 -1.452 1.00 0.00 C ATOM 250 CG TYR A 26 -1.763 -1.467 -0.583 1.00 0.00 C ATOM 251 CD1 TYR A 26 -1.864 -0.691 0.578 1.00 0.00 C ATOM 252 CD2 TYR A 26 -2.806 -2.333 -0.939 1.00 0.00 C ATOM 253 CE1 TYR A 26 -3.005 -0.779 1.384 1.00 0.00 C ATOM 254 CE2 TYR A 26 -3.946 -2.422 -0.132 1.00 0.00 C ATOM 255 CZ TYR A 26 -4.047 -1.645 1.027 1.00 0.00 C ATOM 256 OH TYR A 26 -5.173 -1.732 1.820 1.00 0.00 O ATOM 0 H TYR A 26 1.646 -1.935 -2.721 1.00 0.00 H new ATOM 0 HA TYR A 26 0.759 -2.061 0.121 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.170 -0.336 -1.462 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.781 -1.623 -2.481 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -1.060 -0.024 0.852 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -2.730 -2.931 -1.835 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.082 -0.180 2.280 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.749 -3.091 -0.404 1.00 0.00 H new ATOM 0 HH TYR A 26 -5.799 -2.377 1.430 1.00 0.00 H new ATOM 266 N ARG A 27 -0.498 -4.281 0.002 1.00 0.00 N ATOM 267 CA ARG A 27 -0.988 -5.695 -0.040 1.00 0.00 C ATOM 268 C ARG A 27 -2.489 -5.740 0.240 1.00 0.00 C ATOM 269 O ARG A 27 -2.945 -5.358 1.301 1.00 0.00 O ATOM 270 CB ARG A 27 -0.257 -6.496 1.032 1.00 0.00 C ATOM 271 CG ARG A 27 -0.392 -7.985 0.740 1.00 0.00 C ATOM 272 CD ARG A 27 0.273 -8.780 1.858 1.00 0.00 C ATOM 273 NE ARG A 27 -0.074 -10.211 1.690 1.00 0.00 N ATOM 274 CZ ARG A 27 0.591 -11.123 2.345 1.00 0.00 C ATOM 275 NH1 ARG A 27 1.549 -10.772 3.158 1.00 0.00 N ATOM 276 NH2 ARG A 27 0.297 -12.384 2.189 1.00 0.00 N ATOM 0 H ARG A 27 -0.643 -3.802 0.891 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.798 -6.116 -1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.796 -6.214 1.056 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.670 -6.269 2.015 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.444 -8.258 0.660 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.072 -8.223 -0.217 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.354 -8.646 1.826 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.064 -8.420 2.830 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.832 -10.483 1.063 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.778 -9.786 3.281 1.00 0.00 H new ATOM 0 HH12 ARG A 27 2.069 -11.484 3.670 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.453 -12.658 1.555 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.817 -13.096 2.701 1.00 0.00 H new ATOM 290 N ASP A 28 -3.259 -6.214 -0.696 1.00 0.00 N ATOM 291 CA ASP A 28 -4.730 -6.292 -0.468 1.00 0.00 C ATOM 292 C ASP A 28 -5.040 -7.483 0.466 1.00 0.00 C ATOM 293 O ASP A 28 -4.456 -8.540 0.322 1.00 0.00 O ATOM 294 CB ASP A 28 -5.441 -6.501 -1.802 1.00 0.00 C ATOM 295 CG ASP A 28 -5.039 -5.392 -2.777 1.00 0.00 C ATOM 296 OD1 ASP A 28 -3.858 -5.098 -2.853 1.00 0.00 O ATOM 297 OD2 ASP A 28 -5.919 -4.857 -3.431 1.00 0.00 O ATOM 0 H ASP A 28 -2.938 -6.549 -1.604 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.077 -5.366 -0.010 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -5.180 -7.475 -2.216 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.521 -6.496 -1.655 1.00 0.00 H new ATOM 302 N PRO A 29 -5.946 -7.333 1.414 1.00 0.00 N ATOM 303 CA PRO A 29 -6.312 -8.434 2.360 1.00 0.00 C ATOM 304 C PRO A 29 -7.310 -9.434 1.756 1.00 0.00 C ATOM 305 O PRO A 29 -7.938 -10.196 2.466 1.00 0.00 O ATOM 306 CB PRO A 29 -6.959 -7.679 3.523 1.00 0.00 C ATOM 307 CG PRO A 29 -7.635 -6.523 2.868 1.00 0.00 C ATOM 308 CD PRO A 29 -6.721 -6.109 1.708 1.00 0.00 C ATOM 0 HA PRO A 29 -5.448 -9.038 2.637 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.671 -8.306 4.060 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -6.215 -7.349 4.248 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -8.625 -6.802 2.506 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -7.773 -5.701 3.570 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.297 -5.783 0.842 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -6.070 -5.281 1.988 1.00 0.00 H new ATOM 316 N ARG A 30 -7.475 -9.438 0.459 1.00 0.00 N ATOM 317 CA ARG A 30 -8.447 -10.390 -0.168 1.00 0.00 C ATOM 318 C ARG A 30 -7.733 -11.720 -0.453 1.00 0.00 C ATOM 319 O ARG A 30 -8.017 -12.726 0.167 1.00 0.00 O ATOM 320 CB ARG A 30 -9.027 -9.790 -1.481 1.00 0.00 C ATOM 321 CG ARG A 30 -8.367 -8.441 -1.804 1.00 0.00 C ATOM 322 CD ARG A 30 -9.105 -7.775 -2.973 1.00 0.00 C ATOM 323 NE ARG A 30 -9.613 -8.819 -3.903 1.00 0.00 N ATOM 324 CZ ARG A 30 -10.537 -8.525 -4.776 1.00 0.00 C ATOM 325 NH1 ARG A 30 -10.996 -7.306 -4.856 1.00 0.00 N ATOM 326 NH2 ARG A 30 -10.996 -9.451 -5.572 1.00 0.00 N ATOM 0 H ARG A 30 -6.983 -8.827 -0.193 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.277 -10.564 0.517 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.866 -10.485 -2.305 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.104 -9.658 -1.381 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.392 -7.793 -0.928 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.318 -8.590 -2.060 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.933 -7.174 -2.598 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.434 -7.098 -3.502 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.238 -9.767 -3.858 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.632 -6.582 -4.236 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.718 -7.077 -5.539 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.633 -10.402 -5.511 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.718 -9.224 -6.255 1.00 0.00 H new ATOM 340 N THR A 31 -6.809 -11.731 -1.383 1.00 0.00 N ATOM 341 CA THR A 31 -6.071 -12.995 -1.712 1.00 0.00 C ATOM 342 C THR A 31 -4.642 -12.901 -1.178 1.00 0.00 C ATOM 343 O THR A 31 -3.973 -13.898 -0.997 1.00 0.00 O ATOM 344 CB THR A 31 -6.026 -13.178 -3.230 1.00 0.00 C ATOM 345 OG1 THR A 31 -5.017 -14.124 -3.557 1.00 0.00 O ATOM 346 CG2 THR A 31 -5.713 -11.844 -3.905 1.00 0.00 C ATOM 0 H THR A 31 -6.532 -10.917 -1.931 1.00 0.00 H new ATOM 0 HA THR A 31 -6.581 -13.842 -1.254 1.00 0.00 H new ATOM 0 HB THR A 31 -6.994 -13.536 -3.580 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.985 -14.246 -4.529 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.682 -11.981 -4.986 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.487 -11.118 -3.653 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.746 -11.479 -3.558 1.00 0.00 H new ATOM 354 N GLY A 32 -4.172 -11.707 -0.915 1.00 0.00 N ATOM 355 CA GLY A 32 -2.786 -11.537 -0.379 1.00 0.00 C ATOM 356 C GLY A 32 -1.827 -11.118 -1.499 1.00 0.00 C ATOM 357 O GLY A 32 -0.625 -11.221 -1.358 1.00 0.00 O ATOM 0 H GLY A 32 -4.691 -10.839 -1.049 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.784 -10.785 0.410 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.446 -12.470 0.069 1.00 0.00 H new ATOM 361 N LYS A 33 -2.332 -10.636 -2.605 1.00 0.00 N ATOM 362 CA LYS A 33 -1.416 -10.209 -3.705 1.00 0.00 C ATOM 363 C LYS A 33 -0.765 -8.872 -3.322 1.00 0.00 C ATOM 364 O LYS A 33 -1.036 -8.321 -2.267 1.00 0.00 O ATOM 365 CB LYS A 33 -2.199 -10.116 -5.044 1.00 0.00 C ATOM 366 CG LYS A 33 -2.757 -8.702 -5.315 1.00 0.00 C ATOM 367 CD LYS A 33 -3.793 -8.314 -4.240 1.00 0.00 C ATOM 368 CE LYS A 33 -5.191 -8.823 -4.645 1.00 0.00 C ATOM 369 NZ LYS A 33 -5.895 -7.762 -5.421 1.00 0.00 N ATOM 0 H LYS A 33 -3.328 -10.520 -2.793 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.625 -10.945 -3.847 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.542 -10.406 -5.864 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.023 -10.830 -5.028 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.942 -7.978 -5.321 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.219 -8.670 -6.302 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.507 -8.739 -3.278 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.813 -7.231 -4.117 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.101 -9.729 -5.244 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.767 -9.084 -3.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.839 -8.102 -5.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.992 -6.909 -4.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.346 -7.535 -6.275 1.00 0.00 H new ATOM 383 N GLU A 34 0.096 -8.350 -4.166 1.00 0.00 N ATOM 384 CA GLU A 34 0.789 -7.055 -3.855 1.00 0.00 C ATOM 385 C GLU A 34 0.597 -6.056 -5.002 1.00 0.00 C ATOM 386 O GLU A 34 0.226 -6.413 -6.102 1.00 0.00 O ATOM 387 CB GLU A 34 2.289 -7.322 -3.679 1.00 0.00 C ATOM 388 CG GLU A 34 2.508 -8.539 -2.772 1.00 0.00 C ATOM 389 CD GLU A 34 3.999 -8.872 -2.722 1.00 0.00 C ATOM 390 OE1 GLU A 34 4.554 -9.170 -3.766 1.00 0.00 O ATOM 391 OE2 GLU A 34 4.561 -8.822 -1.639 1.00 0.00 O ATOM 0 H GLU A 34 0.350 -8.767 -5.061 1.00 0.00 H new ATOM 0 HA GLU A 34 0.364 -6.637 -2.942 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.751 -7.496 -4.651 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.773 -6.446 -3.248 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.137 -8.330 -1.769 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.946 -9.393 -3.149 1.00 0.00 H new ATOM 398 N PHE A 35 0.864 -4.799 -4.741 1.00 0.00 N ATOM 399 CA PHE A 35 0.722 -3.737 -5.790 1.00 0.00 C ATOM 400 C PHE A 35 1.960 -2.830 -5.743 1.00 0.00 C ATOM 401 O PHE A 35 2.384 -2.401 -4.690 1.00 0.00 O ATOM 402 CB PHE A 35 -0.548 -2.903 -5.513 1.00 0.00 C ATOM 403 CG PHE A 35 -1.737 -3.489 -6.250 1.00 0.00 C ATOM 404 CD1 PHE A 35 -2.289 -4.709 -5.842 1.00 0.00 C ATOM 405 CD2 PHE A 35 -2.283 -2.807 -7.347 1.00 0.00 C ATOM 406 CE1 PHE A 35 -3.384 -5.247 -6.530 1.00 0.00 C ATOM 407 CE2 PHE A 35 -3.377 -3.345 -8.033 1.00 0.00 C ATOM 408 CZ PHE A 35 -3.928 -4.565 -7.625 1.00 0.00 C ATOM 0 H PHE A 35 1.179 -4.458 -3.833 1.00 0.00 H new ATOM 0 HA PHE A 35 0.637 -4.195 -6.776 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.750 -2.882 -4.442 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.389 -1.872 -5.828 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -1.871 -5.235 -4.997 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -1.858 -1.865 -7.663 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.809 -6.189 -6.216 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -3.796 -2.819 -8.878 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.773 -4.980 -8.155 1.00 0.00 H new ATOM 418 N GLY A 36 2.542 -2.540 -6.877 1.00 0.00 N ATOM 419 CA GLY A 36 3.754 -1.665 -6.898 1.00 0.00 C ATOM 420 C GLY A 36 3.326 -0.197 -6.995 1.00 0.00 C ATOM 421 O GLY A 36 2.508 0.165 -7.818 1.00 0.00 O ATOM 0 H GLY A 36 2.231 -2.871 -7.790 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.345 -1.823 -5.996 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.389 -1.926 -7.745 1.00 0.00 H new ATOM 425 N LEU A 37 3.877 0.650 -6.158 1.00 0.00 N ATOM 426 CA LEU A 37 3.516 2.106 -6.187 1.00 0.00 C ATOM 427 C LEU A 37 4.721 2.926 -6.658 1.00 0.00 C ATOM 428 O LEU A 37 4.638 3.697 -7.592 1.00 0.00 O ATOM 429 CB LEU A 37 3.129 2.563 -4.775 1.00 0.00 C ATOM 430 CG LEU A 37 2.223 1.523 -4.113 1.00 0.00 C ATOM 431 CD1 LEU A 37 1.830 2.007 -2.715 1.00 0.00 C ATOM 432 CD2 LEU A 37 0.960 1.322 -4.956 1.00 0.00 C ATOM 0 H LEU A 37 4.566 0.394 -5.451 1.00 0.00 H new ATOM 0 HA LEU A 37 2.679 2.254 -6.870 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.026 2.710 -4.174 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.617 3.524 -4.823 1.00 0.00 H new ATOM 0 HG LEU A 37 2.758 0.577 -4.037 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.184 1.267 -2.242 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.727 2.144 -2.112 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.298 2.955 -2.794 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.319 0.580 -4.480 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.423 2.267 -5.038 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.238 0.975 -5.951 1.00 0.00 H new ATOM 444 N GLY A 38 5.839 2.769 -6.001 1.00 0.00 N ATOM 445 CA GLY A 38 7.060 3.538 -6.383 1.00 0.00 C ATOM 446 C GLY A 38 7.942 3.718 -5.145 1.00 0.00 C ATOM 447 O GLY A 38 7.692 3.140 -4.106 1.00 0.00 O ATOM 0 H GLY A 38 5.960 2.136 -5.210 1.00 0.00 H new ATOM 0 HA2 GLY A 38 7.609 3.010 -7.163 1.00 0.00 H new ATOM 0 HA3 GLY A 38 6.781 4.509 -6.791 1.00 0.00 H new ATOM 451 N ARG A 39 8.976 4.515 -5.245 1.00 0.00 N ATOM 452 CA ARG A 39 9.879 4.733 -4.072 1.00 0.00 C ATOM 453 C ARG A 39 9.477 6.021 -3.343 1.00 0.00 C ATOM 454 O ARG A 39 10.162 6.478 -2.449 1.00 0.00 O ATOM 455 CB ARG A 39 11.328 4.856 -4.565 1.00 0.00 C ATOM 456 CG ARG A 39 11.599 3.840 -5.709 1.00 0.00 C ATOM 457 CD ARG A 39 11.496 4.527 -7.084 1.00 0.00 C ATOM 458 NE ARG A 39 12.829 5.075 -7.463 1.00 0.00 N ATOM 459 CZ ARG A 39 13.058 5.444 -8.694 1.00 0.00 C ATOM 460 NH1 ARG A 39 12.119 5.330 -9.593 1.00 0.00 N ATOM 461 NH2 ARG A 39 14.226 5.922 -9.029 1.00 0.00 N ATOM 0 H ARG A 39 9.235 5.025 -6.089 1.00 0.00 H new ATOM 0 HA ARG A 39 9.794 3.890 -3.386 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.514 5.870 -4.919 1.00 0.00 H new ATOM 0 HB3 ARG A 39 12.016 4.676 -3.739 1.00 0.00 H new ATOM 0 HG2 ARG A 39 12.591 3.405 -5.588 1.00 0.00 H new ATOM 0 HG3 ARG A 39 10.882 3.021 -5.652 1.00 0.00 H new ATOM 0 HD2 ARG A 39 11.157 3.814 -7.835 1.00 0.00 H new ATOM 0 HD3 ARG A 39 10.758 5.328 -7.049 1.00 0.00 H new ATOM 0 HE ARG A 39 13.563 5.162 -6.760 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.207 4.953 -9.333 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.297 5.618 -10.555 1.00 0.00 H new ATOM 0 HH21 ARG A 39 14.962 6.008 -8.328 1.00 0.00 H new ATOM 0 HH22 ARG A 39 14.402 6.210 -9.992 1.00 0.00 H new ATOM 475 N ASP A 40 8.381 6.614 -3.726 1.00 0.00 N ATOM 476 CA ASP A 40 7.938 7.884 -3.068 1.00 0.00 C ATOM 477 C ASP A 40 6.931 7.577 -1.956 1.00 0.00 C ATOM 478 O ASP A 40 5.775 7.304 -2.210 1.00 0.00 O ATOM 479 CB ASP A 40 7.263 8.782 -4.108 1.00 0.00 C ATOM 480 CG ASP A 40 8.309 9.303 -5.095 1.00 0.00 C ATOM 481 OD1 ASP A 40 9.443 9.485 -4.685 1.00 0.00 O ATOM 482 OD2 ASP A 40 7.957 9.514 -6.244 1.00 0.00 O ATOM 0 H ASP A 40 7.768 6.276 -4.468 1.00 0.00 H new ATOM 0 HA ASP A 40 8.808 8.385 -2.643 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.493 8.223 -4.640 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.767 9.617 -3.614 1.00 0.00 H new ATOM 487 N ARG A 41 7.356 7.640 -0.722 1.00 0.00 N ATOM 488 CA ARG A 41 6.417 7.375 0.403 1.00 0.00 C ATOM 489 C ARG A 41 5.254 8.359 0.313 1.00 0.00 C ATOM 490 O ARG A 41 4.206 8.159 0.886 1.00 0.00 O ATOM 491 CB ARG A 41 7.142 7.567 1.736 1.00 0.00 C ATOM 492 CG ARG A 41 7.803 8.950 1.773 1.00 0.00 C ATOM 493 CD ARG A 41 8.392 9.199 3.163 1.00 0.00 C ATOM 494 NE ARG A 41 9.650 8.415 3.312 1.00 0.00 N ATOM 495 CZ ARG A 41 10.480 8.692 4.279 1.00 0.00 C ATOM 496 NH1 ARG A 41 10.209 9.654 5.117 1.00 0.00 N ATOM 497 NH2 ARG A 41 11.582 8.005 4.408 1.00 0.00 N ATOM 0 H ARG A 41 8.312 7.863 -0.446 1.00 0.00 H new ATOM 0 HA ARG A 41 6.047 6.351 0.341 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.437 7.469 2.561 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.895 6.790 1.866 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.587 9.010 1.018 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.071 9.721 1.534 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.594 10.261 3.300 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.676 8.909 3.932 1.00 0.00 H new ATOM 0 HE ARG A 41 9.862 7.662 2.658 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.347 10.190 5.016 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.859 9.870 5.873 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.793 7.252 3.753 1.00 0.00 H new ATOM 0 HH22 ARG A 41 12.232 8.221 5.164 1.00 0.00 H new ATOM 511 N ARG A 42 5.447 9.425 -0.411 1.00 0.00 N ATOM 512 CA ARG A 42 4.379 10.442 -0.560 1.00 0.00 C ATOM 513 C ARG A 42 3.300 9.891 -1.477 1.00 0.00 C ATOM 514 O ARG A 42 2.125 9.927 -1.172 1.00 0.00 O ATOM 515 CB ARG A 42 4.965 11.722 -1.174 1.00 0.00 C ATOM 516 CG ARG A 42 5.895 12.435 -0.161 1.00 0.00 C ATOM 517 CD ARG A 42 7.344 11.957 -0.326 1.00 0.00 C ATOM 518 NE ARG A 42 8.072 12.111 0.974 1.00 0.00 N ATOM 519 CZ ARG A 42 8.062 13.244 1.627 1.00 0.00 C ATOM 520 NH1 ARG A 42 7.607 14.330 1.063 1.00 0.00 N ATOM 521 NH2 ARG A 42 8.567 13.302 2.828 1.00 0.00 N ATOM 0 H ARG A 42 6.311 9.634 -0.911 1.00 0.00 H new ATOM 0 HA ARG A 42 3.955 10.675 0.417 1.00 0.00 H new ATOM 0 HB2 ARG A 42 5.523 11.476 -2.078 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.158 12.393 -1.470 1.00 0.00 H new ATOM 0 HG2 ARG A 42 5.843 13.514 -0.309 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.555 12.236 0.855 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.360 10.914 -0.643 1.00 0.00 H new ATOM 0 HD3 ARG A 42 7.842 12.535 -1.105 1.00 0.00 H new ATOM 0 HE ARG A 42 8.585 11.317 1.357 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.256 14.299 0.106 1.00 0.00 H new ATOM 0 HH12 ARG A 42 7.603 15.210 1.579 1.00 0.00 H new ATOM 0 HH21 ARG A 42 8.967 12.466 3.254 1.00 0.00 H new ATOM 0 HH22 ARG A 42 8.562 14.183 3.341 1.00 0.00 H new ATOM 535 N ILE A 43 3.695 9.380 -2.608 1.00 0.00 N ATOM 536 CA ILE A 43 2.701 8.827 -3.555 1.00 0.00 C ATOM 537 C ILE A 43 2.241 7.457 -3.059 1.00 0.00 C ATOM 538 O ILE A 43 1.093 7.097 -3.185 1.00 0.00 O ATOM 539 CB ILE A 43 3.336 8.690 -4.939 1.00 0.00 C ATOM 540 CG1 ILE A 43 3.854 10.059 -5.394 1.00 0.00 C ATOM 541 CG2 ILE A 43 2.289 8.180 -5.934 1.00 0.00 C ATOM 542 CD1 ILE A 43 4.601 9.924 -6.725 1.00 0.00 C ATOM 0 H ILE A 43 4.666 9.323 -2.914 1.00 0.00 H new ATOM 0 HA ILE A 43 1.843 9.496 -3.620 1.00 0.00 H new ATOM 0 HB ILE A 43 4.164 7.983 -4.894 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.021 10.753 -5.504 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.518 10.475 -4.636 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.742 8.082 -6.921 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.919 7.208 -5.607 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.460 8.886 -5.984 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.965 10.902 -7.039 1.00 0.00 H new ATOM 0 HD12 ILE A 43 5.445 9.246 -6.601 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.925 9.528 -7.483 1.00 0.00 H new ATOM 554 N ALA A 44 3.129 6.693 -2.497 1.00 0.00 N ATOM 555 CA ALA A 44 2.745 5.348 -1.995 1.00 0.00 C ATOM 556 C ALA A 44 1.748 5.489 -0.837 1.00 0.00 C ATOM 557 O ALA A 44 0.659 4.952 -0.874 1.00 0.00 O ATOM 558 CB ALA A 44 4.017 4.629 -1.527 1.00 0.00 C ATOM 0 H ALA A 44 4.109 6.942 -2.363 1.00 0.00 H new ATOM 0 HA ALA A 44 2.266 4.770 -2.785 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.758 3.638 -1.154 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.709 4.533 -2.364 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.488 5.205 -0.731 1.00 0.00 H new ATOM 564 N ILE A 45 2.112 6.203 0.191 1.00 0.00 N ATOM 565 CA ILE A 45 1.183 6.370 1.344 1.00 0.00 C ATOM 566 C ILE A 45 -0.160 6.902 0.840 1.00 0.00 C ATOM 567 O ILE A 45 -1.207 6.543 1.342 1.00 0.00 O ATOM 568 CB ILE A 45 1.792 7.347 2.355 1.00 0.00 C ATOM 569 CG1 ILE A 45 3.014 6.692 3.009 1.00 0.00 C ATOM 570 CG2 ILE A 45 0.760 7.690 3.431 1.00 0.00 C ATOM 571 CD1 ILE A 45 3.770 7.726 3.846 1.00 0.00 C ATOM 0 H ILE A 45 3.010 6.677 0.283 1.00 0.00 H new ATOM 0 HA ILE A 45 1.025 5.408 1.832 1.00 0.00 H new ATOM 0 HB ILE A 45 2.091 8.262 1.843 1.00 0.00 H new ATOM 0 HG12 ILE A 45 2.699 5.861 3.639 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.671 6.280 2.243 1.00 0.00 H new ATOM 0 HG21 ILE A 45 1.198 8.385 4.147 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.112 8.150 2.966 1.00 0.00 H new ATOM 0 HG23 ILE A 45 0.457 6.779 3.948 1.00 0.00 H new ATOM 0 HD11 ILE A 45 4.638 7.256 4.309 1.00 0.00 H new ATOM 0 HD12 ILE A 45 4.099 8.543 3.204 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.112 8.117 4.622 1.00 0.00 H new ATOM 583 N THR A 46 -0.144 7.749 -0.153 1.00 0.00 N ATOM 584 CA THR A 46 -1.425 8.288 -0.687 1.00 0.00 C ATOM 585 C THR A 46 -2.318 7.118 -1.121 1.00 0.00 C ATOM 586 O THR A 46 -3.415 6.949 -0.632 1.00 0.00 O ATOM 587 CB THR A 46 -1.125 9.215 -1.882 1.00 0.00 C ATOM 588 OG1 THR A 46 -0.831 10.517 -1.396 1.00 0.00 O ATOM 589 CG2 THR A 46 -2.325 9.291 -2.837 1.00 0.00 C ATOM 0 H THR A 46 0.699 8.090 -0.616 1.00 0.00 H new ATOM 0 HA THR A 46 -1.944 8.862 0.080 1.00 0.00 H new ATOM 0 HB THR A 46 -0.274 8.811 -2.430 1.00 0.00 H new ATOM 0 HG1 THR A 46 0.134 10.600 -1.245 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.086 9.951 -3.670 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.551 8.295 -3.217 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.191 9.681 -2.302 1.00 0.00 H new ATOM 597 N GLU A 47 -1.854 6.318 -2.040 1.00 0.00 N ATOM 598 CA GLU A 47 -2.674 5.169 -2.522 1.00 0.00 C ATOM 599 C GLU A 47 -2.998 4.241 -1.357 1.00 0.00 C ATOM 600 O GLU A 47 -4.105 3.760 -1.223 1.00 0.00 O ATOM 601 CB GLU A 47 -1.882 4.389 -3.571 1.00 0.00 C ATOM 602 CG GLU A 47 -1.387 5.349 -4.643 1.00 0.00 C ATOM 603 CD GLU A 47 -0.790 4.557 -5.808 1.00 0.00 C ATOM 604 OE1 GLU A 47 -1.524 3.799 -6.423 1.00 0.00 O ATOM 605 OE2 GLU A 47 0.391 4.720 -6.067 1.00 0.00 O ATOM 0 H GLU A 47 -0.939 6.410 -2.480 1.00 0.00 H new ATOM 0 HA GLU A 47 -3.600 5.547 -2.956 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.038 3.881 -3.103 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.510 3.618 -4.018 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.210 5.970 -4.997 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.637 6.021 -4.225 1.00 0.00 H new ATOM 612 N ALA A 48 -2.043 3.988 -0.515 1.00 0.00 N ATOM 613 CA ALA A 48 -2.302 3.086 0.645 1.00 0.00 C ATOM 614 C ALA A 48 -3.554 3.572 1.384 1.00 0.00 C ATOM 615 O ALA A 48 -4.391 2.793 1.791 1.00 0.00 O ATOM 616 CB ALA A 48 -1.102 3.122 1.595 1.00 0.00 C ATOM 0 H ALA A 48 -1.096 4.362 -0.575 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.454 2.065 0.294 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.290 2.464 2.443 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.209 2.788 1.066 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -0.952 4.141 1.953 1.00 0.00 H new ATOM 622 N ILE A 49 -3.684 4.858 1.560 1.00 0.00 N ATOM 623 CA ILE A 49 -4.879 5.405 2.268 1.00 0.00 C ATOM 624 C ILE A 49 -6.146 5.129 1.456 1.00 0.00 C ATOM 625 O ILE A 49 -7.106 4.581 1.959 1.00 0.00 O ATOM 626 CB ILE A 49 -4.698 6.911 2.475 1.00 0.00 C ATOM 627 CG1 ILE A 49 -3.565 7.131 3.481 1.00 0.00 C ATOM 628 CG2 ILE A 49 -5.992 7.522 3.020 1.00 0.00 C ATOM 629 CD1 ILE A 49 -3.108 8.589 3.433 1.00 0.00 C ATOM 0 H ILE A 49 -3.012 5.557 1.243 1.00 0.00 H new ATOM 0 HA ILE A 49 -4.980 4.918 3.238 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.456 7.388 1.525 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -3.904 6.879 4.486 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.729 6.470 3.252 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.856 8.594 3.165 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.802 7.352 2.310 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -6.241 7.056 3.973 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.302 8.741 4.150 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.751 8.826 2.431 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -3.945 9.241 3.684 1.00 0.00 H new ATOM 641 N GLN A 50 -6.162 5.494 0.205 1.00 0.00 N ATOM 642 CA GLN A 50 -7.378 5.237 -0.619 1.00 0.00 C ATOM 643 C GLN A 50 -7.620 3.733 -0.654 1.00 0.00 C ATOM 644 O GLN A 50 -8.738 3.268 -0.756 1.00 0.00 O ATOM 645 CB GLN A 50 -7.163 5.754 -2.046 1.00 0.00 C ATOM 646 CG GLN A 50 -6.473 7.116 -1.995 1.00 0.00 C ATOM 647 CD GLN A 50 -6.623 7.823 -3.344 1.00 0.00 C ATOM 648 OE1 GLN A 50 -7.197 7.281 -4.267 1.00 0.00 O ATOM 649 NE2 GLN A 50 -6.128 9.021 -3.497 1.00 0.00 N ATOM 0 H GLN A 50 -5.393 5.956 -0.281 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.236 5.751 -0.187 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.556 5.048 -2.613 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.119 5.838 -2.562 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -6.909 7.726 -1.204 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.417 6.990 -1.755 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -5.646 9.476 -2.722 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.223 9.502 -4.392 1.00 0.00 H new ATOM 658 N ALA A 51 -6.569 2.972 -0.559 1.00 0.00 N ATOM 659 CA ALA A 51 -6.718 1.494 -0.574 1.00 0.00 C ATOM 660 C ALA A 51 -7.517 1.070 0.655 1.00 0.00 C ATOM 661 O ALA A 51 -8.324 0.166 0.598 1.00 0.00 O ATOM 662 CB ALA A 51 -5.337 0.837 -0.542 1.00 0.00 C ATOM 0 H ALA A 51 -5.611 3.311 -0.471 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.238 1.182 -1.480 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.449 -0.247 -0.553 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.764 1.151 -1.414 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -4.812 1.138 0.364 1.00 0.00 H new ATOM 668 N ASN A 52 -7.303 1.724 1.768 1.00 0.00 N ATOM 669 CA ASN A 52 -8.054 1.363 3.000 1.00 0.00 C ATOM 670 C ASN A 52 -9.543 1.651 2.790 1.00 0.00 C ATOM 671 O ASN A 52 -10.397 0.922 3.252 1.00 0.00 O ATOM 672 CB ASN A 52 -7.530 2.199 4.170 1.00 0.00 C ATOM 673 CG ASN A 52 -6.223 1.600 4.694 1.00 0.00 C ATOM 674 OD1 ASN A 52 -6.004 0.410 4.592 1.00 0.00 O ATOM 675 ND2 ASN A 52 -5.339 2.380 5.256 1.00 0.00 N ATOM 0 H ASN A 52 -6.640 2.492 1.873 1.00 0.00 H new ATOM 0 HA ASN A 52 -7.918 0.304 3.218 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -7.366 3.227 3.849 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.272 2.229 4.968 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -4.465 1.989 5.609 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -5.522 3.380 5.342 1.00 0.00 H new ATOM 682 N ILE A 53 -9.859 2.705 2.093 1.00 0.00 N ATOM 683 CA ILE A 53 -11.291 3.031 1.853 1.00 0.00 C ATOM 684 C ILE A 53 -11.886 1.983 0.910 1.00 0.00 C ATOM 685 O ILE A 53 -13.062 1.682 0.961 1.00 0.00 O ATOM 686 CB ILE A 53 -11.402 4.422 1.217 1.00 0.00 C ATOM 687 CG1 ILE A 53 -10.427 5.379 1.913 1.00 0.00 C ATOM 688 CG2 ILE A 53 -12.832 4.946 1.365 1.00 0.00 C ATOM 689 CD1 ILE A 53 -10.647 5.352 3.425 1.00 0.00 C ATOM 0 H ILE A 53 -9.189 3.354 1.680 1.00 0.00 H new ATOM 0 HA ILE A 53 -11.835 3.028 2.797 1.00 0.00 H new ATOM 0 HB ILE A 53 -11.154 4.357 0.158 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -9.400 5.094 1.683 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -10.569 6.392 1.536 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -12.906 5.935 0.912 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -13.522 4.266 0.866 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -13.088 5.012 2.423 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -9.948 6.036 3.907 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -11.668 5.659 3.650 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -10.482 4.342 3.799 1.00 0.00 H new