USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 249 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ -99:sc= 0.162 (180deg=-0.0245) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.06) USER MOD Single : A 18 SER OG : rot 180:sc= -1 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.0078 K(o=-0.0078,f=-1.2) USER MOD Single : A 38 GLN : amide:sc= -0.73 K(o=-0.73,f=-2!) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -9.452 2.065 -0.843 1.00 0.00 N HETATM 2 CA PCA A 1 -10.075 3.365 -0.850 1.00 0.00 C HETATM 3 CB PCA A 1 -11.571 3.036 -0.849 1.00 0.00 C HETATM 4 CG PCA A 1 -11.649 1.595 -0.461 1.00 0.00 C HETATM 5 CD PCA A 1 -10.282 1.046 -0.629 1.00 0.00 C HETATM 6 OE PCA A 1 -9.942 -0.120 -0.590 1.00 0.00 O HETATM 7 C PCA A 1 -9.706 4.191 0.379 1.00 0.00 C HETATM 8 O PCA A 1 -9.729 5.421 0.342 1.00 0.00 O HETATM 0 H2 PCA A 1 -8.606 2.082 -1.448 1.00 0.00 H new HETATM 0 HA PCA A 1 -9.758 3.968 -1.700 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -12.113 3.665 -0.143 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.013 3.205 -1.831 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -11.988 1.487 0.569 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -12.363 1.061 -1.089 1.00 0.00 H new ATOM 15 N THR A 2 -9.365 3.506 1.465 1.00 0.00 N ATOM 16 CA THR A 2 -8.989 4.175 2.705 1.00 0.00 C ATOM 17 C THR A 2 -7.676 3.616 3.244 1.00 0.00 C ATOM 18 O THR A 2 -7.536 3.376 4.444 1.00 0.00 O ATOM 19 CB THR A 2 -10.095 4.018 3.750 1.00 0.00 C ATOM 20 OG1 THR A 2 -10.496 2.663 3.857 1.00 0.00 O ATOM 21 CG2 THR A 2 -11.329 4.838 3.443 1.00 0.00 C ATOM 0 H THR A 2 -9.341 2.487 1.512 1.00 0.00 H new ATOM 0 HA THR A 2 -8.852 5.235 2.492 1.00 0.00 H new ATOM 0 HB THR A 2 -9.662 4.377 4.684 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.203 2.583 4.531 1.00 0.00 H new ATOM 0 HG21 THR A 2 -12.074 4.681 4.223 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.063 5.894 3.403 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.740 4.531 2.481 1.00 0.00 H new ATOM 29 N CYS A 3 -6.718 3.410 2.348 1.00 0.00 N ATOM 30 CA CYS A 3 -5.414 2.878 2.728 1.00 0.00 C ATOM 31 C CYS A 3 -4.691 3.826 3.681 1.00 0.00 C ATOM 32 O CYS A 3 -4.286 3.432 4.774 1.00 0.00 O ATOM 33 CB CYS A 3 -4.558 2.636 1.484 1.00 0.00 C ATOM 34 SG CYS A 3 -2.896 1.981 1.842 1.00 0.00 S ATOM 0 H CYS A 3 -6.820 3.603 1.352 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.574 1.931 3.243 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.078 1.938 0.828 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.458 3.573 0.937 1.00 0.00 H new ATOM 39 N ALA A 4 -4.530 5.076 3.258 1.00 0.00 N ATOM 40 CA ALA A 4 -3.853 6.080 4.073 1.00 0.00 C ATOM 41 C ALA A 4 -4.488 6.193 5.454 1.00 0.00 C ATOM 42 O ALA A 4 -3.799 6.410 6.451 1.00 0.00 O ATOM 43 CB ALA A 4 -3.872 7.429 3.370 1.00 0.00 C ATOM 0 H ALA A 4 -4.859 5.418 2.355 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.818 5.764 4.206 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.364 8.169 3.989 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.362 7.346 2.410 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.904 7.740 3.207 1.00 0.00 H new ATOM 49 N SER A 5 -5.806 6.045 5.505 1.00 0.00 N ATOM 50 CA SER A 5 -6.537 6.130 6.763 1.00 0.00 C ATOM 51 C SER A 5 -6.219 4.941 7.665 1.00 0.00 C ATOM 52 O SER A 5 -6.334 5.030 8.888 1.00 0.00 O ATOM 53 CB SER A 5 -8.043 6.194 6.498 1.00 0.00 C ATOM 54 OG SER A 5 -8.491 7.536 6.423 1.00 0.00 O ATOM 0 H SER A 5 -6.391 5.865 4.689 1.00 0.00 H new ATOM 0 HA SER A 5 -6.223 7.041 7.273 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.274 5.678 5.566 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.578 5.673 7.292 1.00 0.00 H new ATOM 0 HG SER A 5 -9.456 7.550 6.251 1.00 0.00 H new ATOM 60 N ARG A 6 -5.820 3.828 7.057 1.00 0.00 N ATOM 61 CA ARG A 6 -5.490 2.623 7.810 1.00 0.00 C ATOM 62 C ARG A 6 -3.993 2.328 7.749 1.00 0.00 C ATOM 63 O ARG A 6 -3.575 1.174 7.843 1.00 0.00 O ATOM 64 CB ARG A 6 -6.284 1.430 7.272 1.00 0.00 C ATOM 65 CG ARG A 6 -7.077 0.696 8.342 1.00 0.00 C ATOM 66 CD ARG A 6 -6.632 -0.752 8.474 1.00 0.00 C ATOM 67 NE ARG A 6 -7.068 -1.346 9.736 1.00 0.00 N ATOM 68 CZ ARG A 6 -6.613 -2.505 10.205 1.00 0.00 C ATOM 69 NH1 ARG A 6 -5.711 -3.198 9.522 1.00 0.00 N ATOM 70 NH2 ARG A 6 -7.062 -2.973 11.362 1.00 0.00 N ATOM 0 H ARG A 6 -5.717 3.736 6.046 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.760 2.791 8.852 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.969 1.779 6.499 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.596 0.731 6.797 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.955 1.204 9.299 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.138 0.730 8.097 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.033 -1.332 7.643 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.546 -0.805 8.405 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.761 -0.843 10.289 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.362 -2.843 8.632 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.366 -4.086 9.887 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.755 -2.444 11.891 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.714 -3.861 11.722 1.00 0.00 H new ATOM 84 N CYS A 7 -3.190 3.377 7.596 1.00 0.00 N ATOM 85 CA CYS A 7 -1.740 3.226 7.527 1.00 0.00 C ATOM 86 C CYS A 7 -1.119 3.316 8.921 1.00 0.00 C ATOM 87 O CYS A 7 -1.749 3.810 9.856 1.00 0.00 O ATOM 88 CB CYS A 7 -1.138 4.296 6.613 1.00 0.00 C ATOM 89 SG CYS A 7 -1.104 3.834 4.850 1.00 0.00 S ATOM 0 H CYS A 7 -3.518 4.340 7.518 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.518 2.242 7.114 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.709 5.218 6.725 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.121 4.509 6.942 1.00 0.00 H new ATOM 94 N PRO A 8 0.129 2.833 9.084 1.00 0.00 N ATOM 95 CA PRO A 8 0.916 2.238 8.006 1.00 0.00 C ATOM 96 C PRO A 8 0.700 0.732 7.875 1.00 0.00 C ATOM 97 O PRO A 8 1.549 0.021 7.338 1.00 0.00 O ATOM 98 CB PRO A 8 2.343 2.534 8.454 1.00 0.00 C ATOM 99 CG PRO A 8 2.289 2.472 9.946 1.00 0.00 C ATOM 100 CD PRO A 8 0.879 2.840 10.353 1.00 0.00 C ATOM 0 HA PRO A 8 0.651 2.637 7.027 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.045 1.803 8.052 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.672 3.515 8.109 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.544 1.473 10.300 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.010 3.160 10.387 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.468 2.123 11.063 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.844 3.818 10.832 1.00 0.00 H new ATOM 108 N ARG A 9 -0.437 0.250 8.368 1.00 0.00 N ATOM 109 CA ARG A 9 -0.753 -1.173 8.301 1.00 0.00 C ATOM 110 C ARG A 9 -2.173 -1.394 7.781 1.00 0.00 C ATOM 111 O ARG A 9 -3.014 -1.972 8.470 1.00 0.00 O ATOM 112 CB ARG A 9 -0.596 -1.815 9.681 1.00 0.00 C ATOM 113 CG ARG A 9 0.853 -1.995 10.107 1.00 0.00 C ATOM 114 CD ARG A 9 1.415 -0.724 10.725 1.00 0.00 C ATOM 115 NE ARG A 9 1.561 -0.839 12.174 1.00 0.00 N ATOM 116 CZ ARG A 9 2.569 -1.474 12.769 1.00 0.00 C ATOM 117 NH1 ARG A 9 3.520 -2.050 12.044 1.00 0.00 N ATOM 118 NH2 ARG A 9 2.626 -1.532 14.092 1.00 0.00 N ATOM 0 H ARG A 9 -1.153 0.822 8.817 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.056 -1.643 7.607 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.109 -1.199 10.420 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.089 -2.787 9.679 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.923 -2.812 10.825 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.455 -2.278 9.243 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.385 -0.502 10.279 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.758 0.114 10.492 1.00 0.00 H new ATOM 0 HE ARG A 9 0.850 -0.408 12.764 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.481 -2.008 11.026 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.290 -2.535 12.505 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.898 -1.090 14.654 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.398 -2.018 14.548 1.00 0.00 H new ATOM 132 N PRO A 10 -2.461 -0.933 6.551 1.00 0.00 N ATOM 133 CA PRO A 10 -3.779 -1.078 5.942 1.00 0.00 C ATOM 134 C PRO A 10 -3.952 -2.416 5.228 1.00 0.00 C ATOM 135 O PRO A 10 -4.971 -3.088 5.390 1.00 0.00 O ATOM 136 CB PRO A 10 -3.810 0.073 4.941 1.00 0.00 C ATOM 137 CG PRO A 10 -2.390 0.245 4.513 1.00 0.00 C ATOM 138 CD PRO A 10 -1.523 -0.226 5.657 1.00 0.00 C ATOM 0 HA PRO A 10 -4.582 -1.054 6.679 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.454 -0.158 4.092 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.199 0.983 5.397 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.186 -0.333 3.612 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.182 1.289 4.276 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.729 -0.887 5.310 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.043 0.611 6.164 1.00 0.00 H new ATOM 146 N CYS A 11 -2.954 -2.796 4.436 1.00 0.00 N ATOM 147 CA CYS A 11 -3.000 -4.052 3.697 1.00 0.00 C ATOM 148 C CYS A 11 -2.553 -5.218 4.574 1.00 0.00 C ATOM 149 O CYS A 11 -2.128 -5.024 5.713 1.00 0.00 O ATOM 150 CB CYS A 11 -2.115 -3.970 2.450 1.00 0.00 C ATOM 151 SG CYS A 11 -2.236 -2.389 1.550 1.00 0.00 S ATOM 0 H CYS A 11 -2.104 -2.252 4.290 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.032 -4.225 3.391 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.077 -4.130 2.743 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.383 -4.782 1.774 1.00 0.00 H new ATOM 156 N ASN A 12 -2.651 -6.429 4.034 1.00 0.00 N ATOM 157 CA ASN A 12 -2.257 -7.627 4.765 1.00 0.00 C ATOM 158 C ASN A 12 -0.742 -7.804 4.743 1.00 0.00 C ATOM 159 O ASN A 12 -0.015 -6.953 4.230 1.00 0.00 O ATOM 160 CB ASN A 12 -2.935 -8.861 4.165 1.00 0.00 C ATOM 161 CG ASN A 12 -4.253 -9.183 4.841 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.299 -9.455 6.041 1.00 0.00 O ATOM 163 ND2 ASN A 12 -5.335 -9.153 4.071 1.00 0.00 N ATOM 0 H ASN A 12 -3.000 -6.606 3.092 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.576 -7.512 5.801 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.106 -8.697 3.101 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.267 -9.718 4.252 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -6.251 -9.360 4.470 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.250 -8.922 3.081 1.00 0.00 H new ATOM 170 N ALA A 13 -0.271 -8.914 5.304 1.00 0.00 N ATOM 171 CA ALA A 13 1.158 -9.201 5.348 1.00 0.00 C ATOM 172 C ALA A 13 1.647 -9.758 4.015 1.00 0.00 C ATOM 173 O ALA A 13 1.041 -10.670 3.453 1.00 0.00 O ATOM 174 CB ALA A 13 1.467 -10.175 6.475 1.00 0.00 C ATOM 0 H ALA A 13 -0.858 -9.629 5.734 1.00 0.00 H new ATOM 0 HA ALA A 13 1.686 -8.266 5.537 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.537 -10.380 6.496 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.163 -9.739 7.426 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.923 -11.105 6.312 1.00 0.00 H new ATOM 180 N GLY A 14 2.746 -9.202 3.515 1.00 0.00 N ATOM 181 CA GLY A 14 3.297 -9.655 2.252 1.00 0.00 C ATOM 182 C GLY A 14 2.971 -8.716 1.107 1.00 0.00 C ATOM 183 O GLY A 14 3.690 -8.670 0.109 1.00 0.00 O ATOM 0 H GLY A 14 3.264 -8.446 3.962 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.379 -9.749 2.344 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.909 -10.648 2.025 1.00 0.00 H new ATOM 187 N LEU A 15 1.883 -7.965 1.251 1.00 0.00 N ATOM 188 CA LEU A 15 1.463 -7.022 0.222 1.00 0.00 C ATOM 189 C LEU A 15 1.727 -5.586 0.660 1.00 0.00 C ATOM 190 O LEU A 15 1.960 -5.319 1.839 1.00 0.00 O ATOM 191 CB LEU A 15 -0.023 -7.206 -0.091 1.00 0.00 C ATOM 192 CG LEU A 15 -0.401 -8.572 -0.667 1.00 0.00 C ATOM 193 CD1 LEU A 15 -0.787 -9.532 0.446 1.00 0.00 C ATOM 194 CD2 LEU A 15 -1.536 -8.431 -1.670 1.00 0.00 C ATOM 0 H LEU A 15 1.277 -7.992 2.071 1.00 0.00 H new ATOM 0 HA LEU A 15 2.045 -7.221 -0.678 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.594 -7.044 0.823 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.328 -6.434 -0.798 1.00 0.00 H new ATOM 0 HG LEU A 15 0.467 -8.980 -1.185 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.053 -10.498 0.017 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.055 -9.656 1.127 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.640 -9.131 0.993 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.792 -9.412 -2.070 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.407 -8.002 -1.175 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.223 -7.778 -2.484 1.00 0.00 H new ATOM 206 N CYS A 16 1.687 -4.664 -0.296 1.00 0.00 N ATOM 207 CA CYS A 16 1.920 -3.253 -0.009 1.00 0.00 C ATOM 208 C CYS A 16 0.738 -2.405 -0.465 1.00 0.00 C ATOM 209 O CYS A 16 -0.311 -2.932 -0.834 1.00 0.00 O ATOM 210 CB CYS A 16 3.201 -2.775 -0.695 1.00 0.00 C ATOM 211 SG CYS A 16 4.608 -3.921 -0.525 1.00 0.00 S ATOM 0 H CYS A 16 1.495 -4.868 -1.277 1.00 0.00 H new ATOM 0 HA CYS A 16 2.032 -3.140 1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.997 -2.621 -1.755 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.483 -1.807 -0.281 1.00 0.00 H new ATOM 216 N CYS A 17 0.915 -1.089 -0.437 1.00 0.00 N ATOM 217 CA CYS A 17 -0.139 -0.168 -0.846 1.00 0.00 C ATOM 218 C CYS A 17 0.345 0.760 -1.955 1.00 0.00 C ATOM 219 O CYS A 17 1.413 1.364 -1.852 1.00 0.00 O ATOM 220 CB CYS A 17 -0.617 0.657 0.349 1.00 0.00 C ATOM 221 SG CYS A 17 -2.086 1.679 0.007 1.00 0.00 S ATOM 0 H CYS A 17 1.778 -0.636 -0.136 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.971 -0.759 -1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.841 -0.017 1.176 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.195 1.306 0.677 1.00 0.00 H new ATOM 226 N SER A 18 -0.449 0.870 -3.015 1.00 0.00 N ATOM 227 CA SER A 18 -0.104 1.725 -4.144 1.00 0.00 C ATOM 228 C SER A 18 -0.733 3.107 -3.993 1.00 0.00 C ATOM 229 O SER A 18 -1.857 3.239 -3.503 1.00 0.00 O ATOM 230 CB SER A 18 -0.557 1.082 -5.457 1.00 0.00 C ATOM 231 OG SER A 18 0.550 0.596 -6.196 1.00 0.00 O ATOM 0 H SER A 18 -1.336 0.377 -3.115 1.00 0.00 H new ATOM 0 HA SER A 18 0.980 1.841 -4.162 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.245 0.263 -5.246 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.104 1.812 -6.053 1.00 0.00 H new ATOM 0 HG SER A 18 0.234 0.189 -7.029 1.00 0.00 H new ATOM 237 N ILE A 19 0.005 4.132 -4.415 1.00 0.00 N ATOM 238 CA ILE A 19 -0.462 5.511 -4.328 1.00 0.00 C ATOM 239 C ILE A 19 -1.888 5.661 -4.851 1.00 0.00 C ATOM 240 O ILE A 19 -2.629 6.541 -4.414 1.00 0.00 O ATOM 241 CB ILE A 19 0.461 6.466 -5.112 1.00 0.00 C ATOM 242 CG1 ILE A 19 0.552 6.037 -6.580 1.00 0.00 C ATOM 243 CG2 ILE A 19 1.844 6.510 -4.477 1.00 0.00 C ATOM 244 CD1 ILE A 19 0.377 7.180 -7.555 1.00 0.00 C ATOM 0 H ILE A 19 0.934 4.030 -4.823 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.444 5.776 -3.271 1.00 0.00 H new ATOM 0 HB ILE A 19 0.035 7.469 -5.074 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.520 5.567 -6.753 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.209 5.282 -6.777 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.483 7.188 -5.043 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.761 6.862 -3.449 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.280 5.511 -4.484 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.453 6.803 -8.575 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.602 7.636 -7.409 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.154 7.926 -7.385 1.00 0.00 H new ATOM 256 N TYR A 20 -2.268 4.796 -5.786 1.00 0.00 N ATOM 257 CA TYR A 20 -3.608 4.836 -6.361 1.00 0.00 C ATOM 258 C TYR A 20 -4.672 4.679 -5.276 1.00 0.00 C ATOM 259 O TYR A 20 -5.829 5.049 -5.472 1.00 0.00 O ATOM 260 CB TYR A 20 -3.766 3.738 -7.415 1.00 0.00 C ATOM 261 CG TYR A 20 -3.714 4.250 -8.837 1.00 0.00 C ATOM 262 CD1 TYR A 20 -4.499 5.325 -9.238 1.00 0.00 C ATOM 263 CD2 TYR A 20 -2.880 3.660 -9.778 1.00 0.00 C ATOM 264 CE1 TYR A 20 -4.454 5.795 -10.536 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.829 4.125 -11.078 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.618 5.193 -11.452 1.00 0.00 C ATOM 267 OH TYR A 20 -3.570 5.659 -12.746 1.00 0.00 O ATOM 0 H TYR A 20 -1.669 4.061 -6.161 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.744 5.807 -6.837 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.979 2.997 -7.276 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.716 3.228 -7.256 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.154 5.800 -8.523 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.261 2.824 -9.489 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.071 6.630 -10.832 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.175 3.655 -11.798 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.930 5.126 -13.262 1.00 0.00 H new ATOM 277 N GLY A 21 -4.273 4.125 -4.134 1.00 0.00 N ATOM 278 CA GLY A 21 -5.205 3.927 -3.042 1.00 0.00 C ATOM 279 C GLY A 21 -5.678 2.492 -2.946 1.00 0.00 C ATOM 280 O GLY A 21 -6.859 2.235 -2.712 1.00 0.00 O ATOM 0 H GLY A 21 -3.321 3.810 -3.947 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.729 4.214 -2.104 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.065 4.583 -3.177 1.00 0.00 H new ATOM 284 N TYR A 22 -4.755 1.554 -3.134 1.00 0.00 N ATOM 285 CA TYR A 22 -5.089 0.136 -3.072 1.00 0.00 C ATOM 286 C TYR A 22 -3.889 -0.693 -2.628 1.00 0.00 C ATOM 287 O TYR A 22 -2.833 -0.152 -2.304 1.00 0.00 O ATOM 288 CB TYR A 22 -5.580 -0.351 -4.437 1.00 0.00 C ATOM 289 CG TYR A 22 -7.081 -0.280 -4.602 1.00 0.00 C ATOM 290 CD1 TYR A 22 -7.928 -0.921 -3.708 1.00 0.00 C ATOM 291 CD2 TYR A 22 -7.651 0.430 -5.652 1.00 0.00 C ATOM 292 CE1 TYR A 22 -9.301 -0.859 -3.855 1.00 0.00 C ATOM 293 CE2 TYR A 22 -9.022 0.498 -5.805 1.00 0.00 C ATOM 294 CZ TYR A 22 -9.843 -0.148 -4.905 1.00 0.00 C ATOM 295 OH TYR A 22 -11.209 -0.083 -5.055 1.00 0.00 O ATOM 0 H TYR A 22 -3.773 1.750 -3.330 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.884 0.010 -2.337 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.109 0.246 -5.217 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.255 -1.381 -4.584 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.507 -1.478 -2.884 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.012 0.937 -6.360 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.946 -1.365 -3.151 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.449 1.055 -6.626 1.00 0.00 H new ATOM 0 HH TYR A 22 -11.426 0.457 -5.843 1.00 0.00 H new ATOM 305 N CYS A 23 -4.061 -2.011 -2.619 1.00 0.00 N ATOM 306 CA CYS A 23 -2.993 -2.921 -2.218 1.00 0.00 C ATOM 307 C CYS A 23 -2.681 -3.913 -3.334 1.00 0.00 C ATOM 308 O CYS A 23 -3.466 -4.078 -4.268 1.00 0.00 O ATOM 309 CB CYS A 23 -3.387 -3.675 -0.946 1.00 0.00 C ATOM 310 SG CYS A 23 -3.913 -2.597 0.426 1.00 0.00 S ATOM 0 H CYS A 23 -4.930 -2.473 -2.885 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.099 -2.330 -2.019 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.197 -4.366 -1.182 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.540 -4.277 -0.617 1.00 0.00 H new ATOM 315 N GLY A 24 -1.531 -4.572 -3.230 1.00 0.00 N ATOM 316 CA GLY A 24 -1.139 -5.539 -4.239 1.00 0.00 C ATOM 317 C GLY A 24 0.242 -6.112 -3.990 1.00 0.00 C ATOM 318 O GLY A 24 0.646 -6.301 -2.842 1.00 0.00 O ATOM 0 H GLY A 24 -0.865 -4.454 -2.467 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.867 -6.350 -4.262 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.160 -5.064 -5.220 1.00 0.00 H new ATOM 322 N SER A 25 0.967 -6.392 -5.068 1.00 0.00 N ATOM 323 CA SER A 25 2.311 -6.950 -4.962 1.00 0.00 C ATOM 324 C SER A 25 3.183 -6.498 -6.129 1.00 0.00 C ATOM 325 O SER A 25 2.795 -5.625 -6.907 1.00 0.00 O ATOM 326 CB SER A 25 2.249 -8.479 -4.916 1.00 0.00 C ATOM 327 OG SER A 25 0.964 -8.950 -5.285 1.00 0.00 O ATOM 0 H SER A 25 0.647 -6.242 -6.025 1.00 0.00 H new ATOM 0 HA SER A 25 2.757 -6.584 -4.037 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.999 -8.897 -5.587 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.492 -8.826 -3.912 1.00 0.00 H new ATOM 0 HG SER A 25 0.952 -9.929 -5.249 1.00 0.00 H new ATOM 333 N GLY A 26 4.362 -7.098 -6.245 1.00 0.00 N ATOM 334 CA GLY A 26 5.272 -6.747 -7.320 1.00 0.00 C ATOM 335 C GLY A 26 5.805 -5.334 -7.191 1.00 0.00 C ATOM 336 O GLY A 26 5.551 -4.657 -6.196 1.00 0.00 O ATOM 0 H GLY A 26 4.705 -7.822 -5.613 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.107 -7.448 -7.328 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.758 -6.852 -8.276 1.00 0.00 H new ATOM 340 N ALA A 27 6.546 -4.887 -8.199 1.00 0.00 N ATOM 341 CA ALA A 27 7.117 -3.545 -8.193 1.00 0.00 C ATOM 342 C ALA A 27 6.048 -2.482 -8.439 1.00 0.00 C ATOM 343 O ALA A 27 6.275 -1.296 -8.199 1.00 0.00 O ATOM 344 CB ALA A 27 8.218 -3.438 -9.237 1.00 0.00 C ATOM 0 H ALA A 27 6.765 -5.435 -9.031 1.00 0.00 H new ATOM 0 HA ALA A 27 7.543 -3.367 -7.206 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.636 -2.432 -9.223 1.00 0.00 H new ATOM 0 HB2 ALA A 27 9.003 -4.160 -9.013 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.805 -3.645 -10.224 1.00 0.00 H new ATOM 350 N ALA A 28 4.884 -2.910 -8.922 1.00 0.00 N ATOM 351 CA ALA A 28 3.789 -1.988 -9.200 1.00 0.00 C ATOM 352 C ALA A 28 3.121 -1.514 -7.914 1.00 0.00 C ATOM 353 O ALA A 28 2.683 -0.368 -7.817 1.00 0.00 O ATOM 354 CB ALA A 28 2.766 -2.646 -10.114 1.00 0.00 C ATOM 0 H ALA A 28 4.676 -3.887 -9.128 1.00 0.00 H new ATOM 0 HA ALA A 28 4.206 -1.115 -9.702 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.954 -1.947 -10.314 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.244 -2.925 -11.053 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.367 -3.538 -9.631 1.00 0.00 H new ATOM 360 N TYR A 29 3.043 -2.404 -6.930 1.00 0.00 N ATOM 361 CA TYR A 29 2.424 -2.075 -5.650 1.00 0.00 C ATOM 362 C TYR A 29 3.473 -1.926 -4.553 1.00 0.00 C ATOM 363 O TYR A 29 3.299 -1.146 -3.617 1.00 0.00 O ATOM 364 CB TYR A 29 1.410 -3.152 -5.260 1.00 0.00 C ATOM 365 CG TYR A 29 0.165 -3.150 -6.118 1.00 0.00 C ATOM 366 CD1 TYR A 29 -0.922 -2.347 -5.797 1.00 0.00 C ATOM 367 CD2 TYR A 29 0.075 -3.953 -7.249 1.00 0.00 C ATOM 368 CE1 TYR A 29 -2.063 -2.343 -6.578 1.00 0.00 C ATOM 369 CE2 TYR A 29 -1.061 -3.955 -8.035 1.00 0.00 C ATOM 370 CZ TYR A 29 -2.127 -3.148 -7.695 1.00 0.00 C ATOM 371 OH TYR A 29 -3.260 -3.148 -8.475 1.00 0.00 O ATOM 0 H TYR A 29 3.400 -3.357 -6.994 1.00 0.00 H new ATOM 0 HA TYR A 29 1.909 -1.121 -5.761 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.887 -4.130 -5.328 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.123 -3.009 -4.218 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.875 -1.715 -4.922 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.908 -4.586 -7.518 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.899 -1.713 -6.314 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.114 -4.585 -8.911 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.142 -3.769 -9.224 1.00 0.00 H new ATOM 381 N CYS A 30 4.563 -2.679 -4.672 1.00 0.00 N ATOM 382 CA CYS A 30 5.638 -2.628 -3.687 1.00 0.00 C ATOM 383 C CYS A 30 6.874 -1.941 -4.260 1.00 0.00 C ATOM 384 O CYS A 30 7.996 -2.201 -3.827 1.00 0.00 O ATOM 385 CB CYS A 30 5.998 -4.039 -3.218 1.00 0.00 C ATOM 386 SG CYS A 30 4.664 -4.885 -2.311 1.00 0.00 S ATOM 0 H CYS A 30 4.725 -3.331 -5.440 1.00 0.00 H new ATOM 0 HA CYS A 30 5.285 -2.047 -2.835 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.271 -4.640 -4.086 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.879 -3.984 -2.579 1.00 0.00 H new ATOM 391 N GLY A 31 6.661 -1.062 -5.235 1.00 0.00 N ATOM 392 CA GLY A 31 7.770 -0.353 -5.846 1.00 0.00 C ATOM 393 C GLY A 31 8.484 0.556 -4.865 1.00 0.00 C ATOM 394 O GLY A 31 8.537 0.270 -3.669 1.00 0.00 O ATOM 0 H GLY A 31 5.742 -0.829 -5.612 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.480 -1.074 -6.252 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.402 0.239 -6.684 1.00 0.00 H new ATOM 398 N ALA A 32 9.034 1.655 -5.371 1.00 0.00 N ATOM 399 CA ALA A 32 9.747 2.608 -4.530 1.00 0.00 C ATOM 400 C ALA A 32 9.041 3.959 -4.507 1.00 0.00 C ATOM 401 O ALA A 32 9.012 4.639 -3.482 1.00 0.00 O ATOM 402 CB ALA A 32 11.181 2.768 -5.012 1.00 0.00 C ATOM 0 H ALA A 32 8.999 1.907 -6.359 1.00 0.00 H new ATOM 0 HA ALA A 32 9.758 2.217 -3.512 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.701 3.483 -4.375 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.689 1.805 -4.968 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.181 3.131 -6.040 1.00 0.00 H new ATOM 408 N GLY A 33 8.474 4.341 -5.646 1.00 0.00 N ATOM 409 CA GLY A 33 7.775 5.610 -5.738 1.00 0.00 C ATOM 410 C GLY A 33 6.290 5.444 -6.004 1.00 0.00 C ATOM 411 O GLY A 33 5.502 6.353 -5.743 1.00 0.00 O ATOM 0 H GLY A 33 8.486 3.795 -6.507 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.914 6.164 -4.810 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.218 6.207 -6.535 1.00 0.00 H new ATOM 415 N ASN A 34 5.906 4.282 -6.526 1.00 0.00 N ATOM 416 CA ASN A 34 4.506 4.006 -6.827 1.00 0.00 C ATOM 417 C ASN A 34 3.743 3.608 -5.566 1.00 0.00 C ATOM 418 O ASN A 34 2.545 3.865 -5.447 1.00 0.00 O ATOM 419 CB ASN A 34 4.397 2.895 -7.873 1.00 0.00 C ATOM 420 CG ASN A 34 4.849 3.348 -9.247 1.00 0.00 C ATOM 421 OD1 ASN A 34 5.126 4.528 -9.465 1.00 0.00 O ATOM 422 ND2 ASN A 34 4.925 2.410 -10.184 1.00 0.00 N ATOM 0 H ASN A 34 6.544 3.518 -6.749 1.00 0.00 H new ATOM 0 HA ASN A 34 4.061 4.918 -7.226 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.999 2.043 -7.558 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.364 2.552 -7.928 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.222 2.655 -11.128 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.686 1.444 -9.959 1.00 0.00 H new ATOM 429 N CYS A 35 4.445 2.979 -4.629 1.00 0.00 N ATOM 430 CA CYS A 35 3.832 2.544 -3.379 1.00 0.00 C ATOM 431 C CYS A 35 3.773 3.690 -2.373 1.00 0.00 C ATOM 432 O CYS A 35 4.782 4.340 -2.098 1.00 0.00 O ATOM 433 CB CYS A 35 4.612 1.368 -2.787 1.00 0.00 C ATOM 434 SG CYS A 35 6.296 1.792 -2.231 1.00 0.00 S ATOM 0 H CYS A 35 5.438 2.759 -4.711 1.00 0.00 H new ATOM 0 HA CYS A 35 2.813 2.223 -3.595 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.053 0.965 -1.942 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.677 0.577 -3.534 1.00 0.00 H new ATOM 439 N ARG A 36 2.586 3.933 -1.827 1.00 0.00 N ATOM 440 CA ARG A 36 2.400 5.001 -0.852 1.00 0.00 C ATOM 441 C ARG A 36 2.573 4.479 0.573 1.00 0.00 C ATOM 442 O ARG A 36 3.117 5.170 1.434 1.00 0.00 O ATOM 443 CB ARG A 36 1.017 5.636 -1.014 1.00 0.00 C ATOM 444 CG ARG A 36 0.706 6.704 0.023 1.00 0.00 C ATOM 445 CD ARG A 36 -0.176 7.800 -0.553 1.00 0.00 C ATOM 446 NE ARG A 36 -1.496 7.299 -0.928 1.00 0.00 N ATOM 447 CZ ARG A 36 -2.334 7.948 -1.734 1.00 0.00 C ATOM 448 NH1 ARG A 36 -1.993 9.122 -2.251 1.00 0.00 N ATOM 449 NH2 ARG A 36 -3.515 7.422 -2.023 1.00 0.00 N ATOM 0 H ARG A 36 1.740 3.406 -2.043 1.00 0.00 H new ATOM 0 HA ARG A 36 3.162 5.759 -1.034 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.944 6.076 -2.008 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.260 4.854 -0.955 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.209 6.248 0.879 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.636 7.139 0.389 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.286 8.599 0.180 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.309 8.234 -1.427 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.793 6.399 -0.550 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.085 9.532 -2.031 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.639 9.615 -2.868 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.782 6.520 -1.628 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.157 7.919 -2.640 1.00 0.00 H new ATOM 463 N CYS A 37 2.104 3.259 0.816 1.00 0.00 N ATOM 464 CA CYS A 37 2.208 2.654 2.140 1.00 0.00 C ATOM 465 C CYS A 37 2.739 1.226 2.049 1.00 0.00 C ATOM 466 O CYS A 37 2.569 0.552 1.033 1.00 0.00 O ATOM 467 CB CYS A 37 0.843 2.663 2.835 1.00 0.00 C ATOM 468 SG CYS A 37 0.854 3.436 4.486 1.00 0.00 S ATOM 0 H CYS A 37 1.650 2.672 0.117 1.00 0.00 H new ATOM 0 HA CYS A 37 2.912 3.244 2.728 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.129 3.191 2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.488 1.637 2.928 1.00 0.00 H new ATOM 473 N GLN A 38 3.386 0.773 3.120 1.00 0.00 N ATOM 474 CA GLN A 38 3.945 -0.574 3.168 1.00 0.00 C ATOM 475 C GLN A 38 5.030 -0.749 2.110 1.00 0.00 C ATOM 476 O GLN A 38 5.046 -1.738 1.376 1.00 0.00 O ATOM 477 CB GLN A 38 2.844 -1.618 2.970 1.00 0.00 C ATOM 478 CG GLN A 38 2.098 -1.965 4.248 1.00 0.00 C ATOM 479 CD GLN A 38 2.996 -2.590 5.297 1.00 0.00 C ATOM 480 OE1 GLN A 38 3.754 -1.897 5.976 1.00 0.00 O ATOM 481 NE2 GLN A 38 2.917 -3.909 5.434 1.00 0.00 N ATOM 0 H GLN A 38 3.536 1.321 3.967 1.00 0.00 H new ATOM 0 HA GLN A 38 4.394 -0.719 4.150 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.132 -1.248 2.233 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.285 -2.526 2.559 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.644 -1.062 4.656 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.285 -2.653 4.014 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.275 -4.445 4.850 1.00 0.00 H new ATOM 0 HE22 GLN A 38 3.499 -4.386 6.123 1.00 0.00 H new ATOM 490 N CYS A 39 5.937 0.219 2.039 1.00 0.00 N ATOM 491 CA CYS A 39 7.028 0.175 1.072 1.00 0.00 C ATOM 492 C CYS A 39 8.263 -0.488 1.673 1.00 0.00 C ATOM 493 O CYS A 39 9.001 -1.190 0.982 1.00 0.00 O ATOM 494 CB CYS A 39 7.374 1.587 0.598 1.00 0.00 C ATOM 495 SG CYS A 39 6.032 2.413 -0.317 1.00 0.00 S ATOM 0 H CYS A 39 5.939 1.044 2.639 1.00 0.00 H new ATOM 0 HA CYS A 39 6.699 -0.418 0.219 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.637 2.195 1.463 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.258 1.539 -0.039 1.00 0.00 H new ATOM 500 N ARG A 40 8.480 -0.261 2.963 1.00 0.00 N ATOM 501 CA ARG A 40 9.626 -0.837 3.658 1.00 0.00 C ATOM 502 C ARG A 40 9.268 -2.186 4.273 1.00 0.00 C ATOM 503 O ARG A 40 10.115 -3.072 4.386 1.00 0.00 O ATOM 504 CB ARG A 40 10.121 0.117 4.747 1.00 0.00 C ATOM 505 CG ARG A 40 11.393 -0.352 5.435 1.00 0.00 C ATOM 506 CD ARG A 40 12.612 0.402 4.930 1.00 0.00 C ATOM 507 NE ARG A 40 13.724 0.342 5.877 1.00 0.00 N ATOM 508 CZ ARG A 40 14.960 0.746 5.595 1.00 0.00 C ATOM 509 NH1 ARG A 40 15.248 1.240 4.397 1.00 0.00 N ATOM 510 NH2 ARG A 40 15.912 0.656 6.514 1.00 0.00 N ATOM 0 H ARG A 40 7.878 0.317 3.549 1.00 0.00 H new ATOM 0 HA ARG A 40 10.422 -0.990 2.929 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.297 1.098 4.306 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.337 0.239 5.495 1.00 0.00 H new ATOM 0 HG2 ARG A 40 11.298 -0.212 6.512 1.00 0.00 H new ATOM 0 HG3 ARG A 40 11.528 -1.420 5.263 1.00 0.00 H new ATOM 0 HD2 ARG A 40 12.927 -0.017 3.974 1.00 0.00 H new ATOM 0 HD3 ARG A 40 12.345 1.443 4.750 1.00 0.00 H new ATOM 0 HE ARG A 40 13.542 -0.031 6.809 1.00 0.00 H new ATOM 0 HH11 ARG A 40 14.520 1.312 3.686 1.00 0.00 H new ATOM 0 HH12 ARG A 40 16.197 1.548 4.187 1.00 0.00 H new ATOM 0 HH21 ARG A 40 15.696 0.277 7.436 1.00 0.00 H new ATOM 0 HH22 ARG A 40 16.860 0.965 6.299 1.00 0.00 H new ATOM 524 N GLY A 41 8.007 -2.335 4.668 1.00 0.00 N ATOM 525 CA GLY A 41 7.559 -3.579 5.267 1.00 0.00 C ATOM 526 C GLY A 41 7.185 -3.418 6.727 1.00 0.00 C ATOM 527 O GLY A 41 7.723 -2.500 7.380 1.00 0.00 O ATOM 528 OXT GLY A 41 6.353 -4.210 7.217 1.00 0.00 O ATOM 0 H GLY A 41 7.288 -1.617 4.584 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.698 -3.956 4.714 1.00 0.00 H new ATOM 0 HA3 GLY A 41 8.347 -4.326 5.177 1.00 0.00 H new TER 532 GLY A 41