USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=7 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 Set 1.1: A 2 THR OG1 : rot -31:sc= 0.895 USER MOD Set 1.2: A 5 SER OG : rot -34:sc= 1.32 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.257 K(o=-0.26,f=-1.5!) USER MOD Single : A 18 SER OG : rot -123:sc= 0.184 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 -95:sc= -0.0589 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.616 K(o=-0.62,f=-1.3) USER MOD Single : A 38 GLN : amide:sc= -0.32 X(o=-0.32,f=-0.091) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -8.149 0.779 -1.657 1.00 0.00 N HETATM 2 CA PCA A 1 -9.289 1.318 -0.960 1.00 0.00 C HETATM 3 CB PCA A 1 -10.083 0.066 -0.571 1.00 0.00 C HETATM 4 CG PCA A 1 -9.126 -1.067 -0.746 1.00 0.00 C HETATM 5 CD PCA A 1 -8.009 -0.542 -1.568 1.00 0.00 C HETATM 6 OE PCA A 1 -7.112 -1.174 -2.089 1.00 0.00 O HETATM 7 C PCA A 1 -8.887 2.112 0.280 1.00 0.00 C HETATM 8 O PCA A 1 -9.115 1.678 1.409 1.00 0.00 O HETATM 0 H2 PCA A 1 -8.471 0.248 -2.491 1.00 0.00 H new HETATM 0 HA PCA A 1 -9.853 2.022 -1.572 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -10.438 0.127 0.458 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -10.961 -0.057 -1.205 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -8.765 -1.424 0.219 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -9.608 -1.911 -1.238 1.00 0.00 H new ATOM 15 N THR A 2 -8.284 3.276 0.060 1.00 0.00 N ATOM 16 CA THR A 2 -7.846 4.133 1.157 1.00 0.00 C ATOM 17 C THR A 2 -6.868 3.392 2.065 1.00 0.00 C ATOM 18 O THR A 2 -6.898 3.547 3.286 1.00 0.00 O ATOM 19 CB THR A 2 -9.048 4.619 1.971 1.00 0.00 C ATOM 20 OG1 THR A 2 -9.472 3.625 2.886 1.00 0.00 O ATOM 21 CG2 THR A 2 -10.241 4.994 1.116 1.00 0.00 C ATOM 0 H THR A 2 -8.087 3.648 -0.869 1.00 0.00 H new ATOM 0 HA THR A 2 -7.338 4.997 0.728 1.00 0.00 H new ATOM 0 HB THR A 2 -8.699 5.511 2.491 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.283 2.738 2.516 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.057 5.329 1.757 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.962 5.797 0.434 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.564 4.126 0.542 1.00 0.00 H new ATOM 29 N CYS A 3 -6.005 2.585 1.458 1.00 0.00 N ATOM 30 CA CYS A 3 -5.018 1.816 2.208 1.00 0.00 C ATOM 31 C CYS A 3 -4.055 2.733 2.957 1.00 0.00 C ATOM 32 O CYS A 3 -3.486 2.348 3.977 1.00 0.00 O ATOM 33 CB CYS A 3 -4.237 0.892 1.270 1.00 0.00 C ATOM 34 SG CYS A 3 -3.601 1.712 -0.228 1.00 0.00 S ATOM 0 H CYS A 3 -5.969 2.446 0.448 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.553 1.212 2.941 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.399 0.461 1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.882 0.066 0.972 1.00 0.00 H new ATOM 39 N ALA A 4 -3.874 3.946 2.450 1.00 0.00 N ATOM 40 CA ALA A 4 -2.978 4.906 3.081 1.00 0.00 C ATOM 41 C ALA A 4 -3.568 5.432 4.386 1.00 0.00 C ATOM 42 O ALA A 4 -2.838 5.768 5.320 1.00 0.00 O ATOM 43 CB ALA A 4 -2.682 6.057 2.132 1.00 0.00 C ATOM 0 H ALA A 4 -4.334 4.287 1.606 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.044 4.394 3.314 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.011 6.766 2.618 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.210 5.671 1.228 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.612 6.560 1.869 1.00 0.00 H new ATOM 49 N SER A 5 -4.893 5.506 4.440 1.00 0.00 N ATOM 50 CA SER A 5 -5.586 5.998 5.626 1.00 0.00 C ATOM 51 C SER A 5 -5.491 5.009 6.787 1.00 0.00 C ATOM 52 O SER A 5 -5.816 5.350 7.925 1.00 0.00 O ATOM 53 CB SER A 5 -7.056 6.275 5.301 1.00 0.00 C ATOM 54 OG SER A 5 -7.764 5.068 5.075 1.00 0.00 O ATOM 0 H SER A 5 -5.510 5.231 3.676 1.00 0.00 H new ATOM 0 HA SER A 5 -5.098 6.924 5.932 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.517 6.822 6.123 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.123 6.911 4.418 1.00 0.00 H new ATOM 0 HG SER A 5 -7.169 4.415 4.651 1.00 0.00 H new ATOM 60 N ARG A 6 -5.052 3.785 6.503 1.00 0.00 N ATOM 61 CA ARG A 6 -4.929 2.766 7.541 1.00 0.00 C ATOM 62 C ARG A 6 -3.465 2.453 7.845 1.00 0.00 C ATOM 63 O ARG A 6 -3.141 1.365 8.321 1.00 0.00 O ATOM 64 CB ARG A 6 -5.662 1.491 7.124 1.00 0.00 C ATOM 65 CG ARG A 6 -7.154 1.525 7.416 1.00 0.00 C ATOM 66 CD ARG A 6 -7.857 0.284 6.885 1.00 0.00 C ATOM 67 NE ARG A 6 -8.515 -0.470 7.949 1.00 0.00 N ATOM 68 CZ ARG A 6 -9.580 -0.033 8.617 1.00 0.00 C ATOM 69 NH1 ARG A 6 -10.109 1.152 8.336 1.00 0.00 N ATOM 70 NH2 ARG A 6 -10.118 -0.783 9.569 1.00 0.00 N ATOM 0 H ARG A 6 -4.778 3.477 5.570 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.385 3.160 8.449 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.513 1.328 6.057 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.218 0.641 7.641 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.313 1.602 8.492 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.594 2.414 6.964 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.595 0.577 6.139 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.132 -0.356 6.382 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.136 -1.385 8.194 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.699 1.733 7.605 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.925 1.481 8.851 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.716 -1.694 9.789 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.934 -0.449 10.081 1.00 0.00 H new ATOM 84 N CYS A 7 -2.588 3.415 7.577 1.00 0.00 N ATOM 85 CA CYS A 7 -1.161 3.244 7.833 1.00 0.00 C ATOM 86 C CYS A 7 -0.906 3.078 9.334 1.00 0.00 C ATOM 87 O CYS A 7 -1.640 3.631 10.153 1.00 0.00 O ATOM 88 CB CYS A 7 -0.388 4.458 7.300 1.00 0.00 C ATOM 89 SG CYS A 7 1.062 4.048 6.273 1.00 0.00 S ATOM 0 H CYS A 7 -2.840 4.321 7.183 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.816 2.346 7.320 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.068 5.076 6.714 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.058 5.061 8.146 1.00 0.00 H new ATOM 94 N PRO A 8 0.130 2.309 9.725 1.00 0.00 N ATOM 95 CA PRO A 8 1.038 1.625 8.814 1.00 0.00 C ATOM 96 C PRO A 8 0.683 0.155 8.607 1.00 0.00 C ATOM 97 O PRO A 8 1.526 -0.641 8.193 1.00 0.00 O ATOM 98 CB PRO A 8 2.360 1.748 9.562 1.00 0.00 C ATOM 99 CG PRO A 8 1.985 1.686 11.014 1.00 0.00 C ATOM 100 CD PRO A 8 0.516 2.049 11.117 1.00 0.00 C ATOM 0 HA PRO A 8 1.026 2.048 7.809 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.042 0.941 9.295 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.864 2.684 9.323 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.163 0.688 11.414 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.593 2.377 11.598 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.069 1.238 11.551 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.362 2.925 11.747 1.00 0.00 H new ATOM 108 N ARG A 9 -0.562 -0.205 8.900 1.00 0.00 N ATOM 109 CA ARG A 9 -1.010 -1.586 8.745 1.00 0.00 C ATOM 110 C ARG A 9 -2.397 -1.644 8.111 1.00 0.00 C ATOM 111 O ARG A 9 -3.368 -2.041 8.756 1.00 0.00 O ATOM 112 CB ARG A 9 -1.022 -2.295 10.100 1.00 0.00 C ATOM 113 CG ARG A 9 -1.636 -1.465 11.216 1.00 0.00 C ATOM 114 CD ARG A 9 -2.110 -2.341 12.364 1.00 0.00 C ATOM 115 NE ARG A 9 -0.995 -2.938 13.094 1.00 0.00 N ATOM 116 CZ ARG A 9 -1.137 -3.670 14.196 1.00 0.00 C ATOM 117 NH1 ARG A 9 -2.344 -3.896 14.700 1.00 0.00 N ATOM 118 NH2 ARG A 9 -0.069 -4.178 14.797 1.00 0.00 N ATOM 0 H ARG A 9 -1.277 0.436 9.245 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.310 -2.096 8.083 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.576 -3.229 10.007 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.000 -2.556 10.373 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.902 -0.747 11.583 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.475 -0.891 10.824 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.714 -1.746 13.049 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.753 -3.131 11.976 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.051 -2.785 12.738 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.169 -3.508 14.242 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.447 -4.458 15.545 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.861 -4.007 14.414 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.178 -4.739 15.642 1.00 0.00 H new ATOM 132 N PRO A 10 -2.509 -1.245 6.834 1.00 0.00 N ATOM 133 CA PRO A 10 -3.781 -1.250 6.117 1.00 0.00 C ATOM 134 C PRO A 10 -4.118 -2.615 5.526 1.00 0.00 C ATOM 135 O PRO A 10 -5.252 -3.083 5.627 1.00 0.00 O ATOM 136 CB PRO A 10 -3.541 -0.231 5.009 1.00 0.00 C ATOM 137 CG PRO A 10 -2.085 -0.344 4.703 1.00 0.00 C ATOM 138 CD PRO A 10 -1.405 -0.751 5.989 1.00 0.00 C ATOM 0 HA PRO A 10 -4.624 -1.017 6.768 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.149 -0.450 4.131 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -3.801 0.777 5.334 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.909 -1.083 3.921 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.691 0.605 4.339 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.656 -1.524 5.818 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -0.892 0.091 6.454 1.00 0.00 H new ATOM 146 N CYS A 11 -3.127 -3.249 4.908 1.00 0.00 N ATOM 147 CA CYS A 11 -3.321 -4.560 4.299 1.00 0.00 C ATOM 148 C CYS A 11 -2.604 -5.644 5.095 1.00 0.00 C ATOM 149 O CYS A 11 -1.770 -5.351 5.952 1.00 0.00 O ATOM 150 CB CYS A 11 -2.814 -4.554 2.856 1.00 0.00 C ATOM 151 SG CYS A 11 -3.983 -3.832 1.659 1.00 0.00 S ATOM 0 H CYS A 11 -2.182 -2.877 4.816 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.389 -4.779 4.303 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.878 -3.998 2.814 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.590 -5.578 2.557 1.00 0.00 H new ATOM 156 N ASN A 12 -2.933 -6.899 4.804 1.00 0.00 N ATOM 157 CA ASN A 12 -2.319 -8.029 5.490 1.00 0.00 C ATOM 158 C ASN A 12 -0.843 -8.147 5.125 1.00 0.00 C ATOM 159 O ASN A 12 -0.282 -7.263 4.477 1.00 0.00 O ATOM 160 CB ASN A 12 -3.053 -9.325 5.136 1.00 0.00 C ATOM 161 CG ASN A 12 -3.937 -9.817 6.266 1.00 0.00 C ATOM 162 OD1 ASN A 12 -3.654 -9.577 7.440 1.00 0.00 O ATOM 163 ND2 ASN A 12 -5.014 -10.511 5.915 1.00 0.00 N ATOM 0 H ASN A 12 -3.622 -7.158 4.098 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.396 -7.859 6.564 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.662 -9.163 4.246 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.324 -10.096 4.887 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.646 -10.869 6.631 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.209 -10.686 4.929 1.00 0.00 H new ATOM 170 N ALA A 13 -0.219 -9.242 5.544 1.00 0.00 N ATOM 171 CA ALA A 13 1.192 -9.472 5.258 1.00 0.00 C ATOM 172 C ALA A 13 1.386 -9.995 3.840 1.00 0.00 C ATOM 173 O ALA A 13 0.743 -10.961 3.430 1.00 0.00 O ATOM 174 CB ALA A 13 1.783 -10.445 6.268 1.00 0.00 C ATOM 0 H ALA A 13 -0.667 -9.983 6.082 1.00 0.00 H new ATOM 0 HA ALA A 13 1.714 -8.519 5.340 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.837 -10.608 6.043 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.686 -10.031 7.272 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.250 -11.394 6.214 1.00 0.00 H new ATOM 180 N GLY A 14 2.276 -9.349 3.094 1.00 0.00 N ATOM 181 CA GLY A 14 2.538 -9.761 1.728 1.00 0.00 C ATOM 182 C GLY A 14 2.096 -8.726 0.712 1.00 0.00 C ATOM 183 O GLY A 14 2.590 -8.704 -0.415 1.00 0.00 O ATOM 0 H GLY A 14 2.821 -8.547 3.411 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.605 -9.950 1.608 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.023 -10.701 1.531 1.00 0.00 H new ATOM 187 N LEU A 15 1.163 -7.866 1.110 1.00 0.00 N ATOM 188 CA LEU A 15 0.657 -6.824 0.222 1.00 0.00 C ATOM 189 C LEU A 15 1.129 -5.446 0.672 1.00 0.00 C ATOM 190 O LEU A 15 1.672 -5.291 1.766 1.00 0.00 O ATOM 191 CB LEU A 15 -0.872 -6.863 0.176 1.00 0.00 C ATOM 192 CG LEU A 15 -1.472 -8.194 -0.282 1.00 0.00 C ATOM 193 CD1 LEU A 15 -1.830 -9.058 0.918 1.00 0.00 C ATOM 194 CD2 LEU A 15 -2.696 -7.957 -1.155 1.00 0.00 C ATOM 0 H LEU A 15 0.743 -7.870 2.039 1.00 0.00 H new ATOM 0 HA LEU A 15 1.049 -7.012 -0.777 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.256 -6.631 1.169 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.220 -6.076 -0.492 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.725 -8.722 -0.875 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.255 -10.001 0.574 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.933 -9.257 1.504 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.559 -8.536 1.538 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.109 -8.915 -1.471 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.447 -7.408 -0.587 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.410 -7.378 -2.033 1.00 0.00 H new ATOM 206 N CYS A 16 0.919 -4.446 -0.179 1.00 0.00 N ATOM 207 CA CYS A 16 1.324 -3.080 0.131 1.00 0.00 C ATOM 208 C CYS A 16 0.272 -2.080 -0.338 1.00 0.00 C ATOM 209 O CYS A 16 -0.738 -2.459 -0.930 1.00 0.00 O ATOM 210 CB CYS A 16 2.672 -2.765 -0.520 1.00 0.00 C ATOM 211 SG CYS A 16 4.013 -3.903 -0.041 1.00 0.00 S ATOM 0 H CYS A 16 0.471 -4.557 -1.088 1.00 0.00 H new ATOM 0 HA CYS A 16 1.423 -2.994 1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.556 -2.793 -1.603 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.962 -1.748 -0.257 1.00 0.00 H new ATOM 216 N CYS A 17 0.517 -0.801 -0.070 1.00 0.00 N ATOM 217 CA CYS A 17 -0.408 0.257 -0.462 1.00 0.00 C ATOM 218 C CYS A 17 0.212 1.150 -1.533 1.00 0.00 C ATOM 219 O CYS A 17 1.237 1.792 -1.303 1.00 0.00 O ATOM 220 CB CYS A 17 -0.797 1.095 0.758 1.00 0.00 C ATOM 221 SG CYS A 17 -1.848 2.536 0.377 1.00 0.00 S ATOM 0 H CYS A 17 1.350 -0.472 0.418 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.303 -0.207 -0.877 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.320 0.457 1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.112 1.443 1.249 1.00 0.00 H new ATOM 226 N SER A 18 -0.418 1.186 -2.704 1.00 0.00 N ATOM 227 CA SER A 18 0.071 1.999 -3.812 1.00 0.00 C ATOM 228 C SER A 18 -0.485 3.417 -3.740 1.00 0.00 C ATOM 229 O SER A 18 -1.668 3.618 -3.455 1.00 0.00 O ATOM 230 CB SER A 18 -0.307 1.358 -5.149 1.00 0.00 C ATOM 231 OG SER A 18 -1.711 1.371 -5.342 1.00 0.00 O ATOM 0 H SER A 18 -1.268 0.661 -2.910 1.00 0.00 H new ATOM 0 HA SER A 18 1.157 2.052 -3.735 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.180 1.894 -5.963 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.058 0.331 -5.180 1.00 0.00 H new ATOM 0 HG SER A 18 -2.030 0.456 -5.489 1.00 0.00 H new ATOM 237 N ILE A 19 0.380 4.397 -4.001 1.00 0.00 N ATOM 238 CA ILE A 19 -0.005 5.805 -3.967 1.00 0.00 C ATOM 239 C ILE A 19 -1.310 6.051 -4.718 1.00 0.00 C ATOM 240 O ILE A 19 -2.089 6.932 -4.353 1.00 0.00 O ATOM 241 CB ILE A 19 1.093 6.700 -4.572 1.00 0.00 C ATOM 242 CG1 ILE A 19 1.430 6.245 -5.994 1.00 0.00 C ATOM 243 CG2 ILE A 19 2.335 6.682 -3.692 1.00 0.00 C ATOM 244 CD1 ILE A 19 0.876 7.157 -7.067 1.00 0.00 C ATOM 0 H ILE A 19 1.359 4.238 -4.240 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.145 6.062 -2.917 1.00 0.00 H new ATOM 0 HB ILE A 19 0.721 7.724 -4.620 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.513 6.187 -6.101 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.040 5.239 -6.147 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.102 7.319 -4.132 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.082 7.052 -2.698 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.711 5.662 -3.614 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.153 6.774 -8.049 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.210 7.196 -6.986 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.286 8.159 -6.940 1.00 0.00 H new ATOM 256 N TYR A 20 -1.545 5.267 -5.764 1.00 0.00 N ATOM 257 CA TYR A 20 -2.759 5.402 -6.561 1.00 0.00 C ATOM 258 C TYR A 20 -4.004 5.257 -5.689 1.00 0.00 C ATOM 259 O TYR A 20 -5.087 5.711 -6.056 1.00 0.00 O ATOM 260 CB TYR A 20 -2.777 4.358 -7.679 1.00 0.00 C ATOM 261 CG TYR A 20 -2.321 4.897 -9.017 1.00 0.00 C ATOM 262 CD1 TYR A 20 -3.207 5.554 -9.861 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.005 4.748 -9.434 1.00 0.00 C ATOM 264 CE1 TYR A 20 -2.794 6.048 -11.083 1.00 0.00 C ATOM 265 CE2 TYR A 20 -0.584 5.240 -10.655 1.00 0.00 C ATOM 266 CZ TYR A 20 -1.482 5.889 -11.476 1.00 0.00 C ATOM 267 OH TYR A 20 -1.067 6.379 -12.692 1.00 0.00 O ATOM 0 H TYR A 20 -0.912 4.532 -6.080 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.765 6.398 -7.004 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.136 3.523 -7.395 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.788 3.964 -7.781 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.236 5.681 -9.557 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.299 4.240 -8.794 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.496 6.556 -11.728 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.443 5.117 -10.965 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.114 6.185 -12.815 1.00 0.00 H new ATOM 277 N GLY A 21 -3.842 4.618 -4.533 1.00 0.00 N ATOM 278 CA GLY A 21 -4.960 4.423 -3.631 1.00 0.00 C ATOM 279 C GLY A 21 -5.513 3.016 -3.703 1.00 0.00 C ATOM 280 O GLY A 21 -6.728 2.818 -3.712 1.00 0.00 O ATOM 0 H GLY A 21 -2.956 4.233 -4.207 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.642 4.635 -2.610 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.749 5.135 -3.874 1.00 0.00 H new ATOM 284 N TYR A 22 -4.619 2.034 -3.759 1.00 0.00 N ATOM 285 CA TYR A 22 -5.028 0.636 -3.835 1.00 0.00 C ATOM 286 C TYR A 22 -4.010 -0.273 -3.156 1.00 0.00 C ATOM 287 O TYR A 22 -2.959 0.180 -2.705 1.00 0.00 O ATOM 288 CB TYR A 22 -5.208 0.217 -5.295 1.00 0.00 C ATOM 289 CG TYR A 22 -6.605 0.451 -5.824 1.00 0.00 C ATOM 290 CD1 TYR A 22 -7.676 -0.312 -5.373 1.00 0.00 C ATOM 291 CD2 TYR A 22 -6.854 1.433 -6.774 1.00 0.00 C ATOM 292 CE1 TYR A 22 -8.954 -0.101 -5.854 1.00 0.00 C ATOM 293 CE2 TYR A 22 -8.129 1.650 -7.260 1.00 0.00 C ATOM 294 CZ TYR A 22 -9.175 0.880 -6.797 1.00 0.00 C ATOM 295 OH TYR A 22 -10.447 1.092 -7.278 1.00 0.00 O ATOM 0 H TYR A 22 -3.609 2.180 -3.753 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.979 0.535 -3.312 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.498 0.767 -5.912 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.964 -0.841 -5.394 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.506 -1.082 -4.635 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.037 2.037 -7.139 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.776 -0.702 -5.493 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -8.305 2.418 -7.998 1.00 0.00 H new ATOM 0 HH TYR A 22 -10.431 1.819 -7.935 1.00 0.00 H new ATOM 305 N CYS A 23 -4.332 -1.561 -3.089 1.00 0.00 N ATOM 306 CA CYS A 23 -3.449 -2.541 -2.467 1.00 0.00 C ATOM 307 C CYS A 23 -2.978 -3.571 -3.489 1.00 0.00 C ATOM 308 O CYS A 23 -3.624 -3.783 -4.515 1.00 0.00 O ATOM 309 CB CYS A 23 -4.166 -3.241 -1.312 1.00 0.00 C ATOM 310 SG CYS A 23 -3.049 -4.062 -0.129 1.00 0.00 S ATOM 0 H CYS A 23 -5.199 -1.951 -3.458 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.577 -2.016 -2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.770 -2.508 -0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.853 -3.982 -1.721 1.00 0.00 H new ATOM 315 N GLY A 24 -1.848 -4.210 -3.201 1.00 0.00 N ATOM 316 CA GLY A 24 -1.312 -5.210 -4.105 1.00 0.00 C ATOM 317 C GLY A 24 0.051 -5.713 -3.671 1.00 0.00 C ATOM 318 O GLY A 24 0.351 -5.760 -2.478 1.00 0.00 O ATOM 0 H GLY A 24 -1.295 -4.053 -2.358 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.004 -6.050 -4.164 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.238 -4.787 -5.107 1.00 0.00 H new ATOM 322 N SER A 25 0.878 -6.091 -4.640 1.00 0.00 N ATOM 323 CA SER A 25 2.215 -6.595 -4.350 1.00 0.00 C ATOM 324 C SER A 25 3.196 -6.208 -5.452 1.00 0.00 C ATOM 325 O SER A 25 2.877 -5.405 -6.329 1.00 0.00 O ATOM 326 CB SER A 25 2.185 -8.116 -4.189 1.00 0.00 C ATOM 327 OG SER A 25 1.094 -8.522 -3.381 1.00 0.00 O ATOM 0 H SER A 25 0.646 -6.058 -5.633 1.00 0.00 H new ATOM 0 HA SER A 25 2.551 -6.143 -3.416 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.111 -8.587 -5.169 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.119 -8.456 -3.742 1.00 0.00 H new ATOM 0 HG SER A 25 1.393 -8.620 -2.453 1.00 0.00 H new ATOM 333 N GLY A 26 4.392 -6.785 -5.398 1.00 0.00 N ATOM 334 CA GLY A 26 5.404 -6.491 -6.395 1.00 0.00 C ATOM 335 C GLY A 26 5.778 -5.022 -6.428 1.00 0.00 C ATOM 336 O GLY A 26 5.541 -4.293 -5.466 1.00 0.00 O ATOM 0 H GLY A 26 4.678 -7.451 -4.681 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.295 -7.085 -6.190 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.040 -6.792 -7.377 1.00 0.00 H new ATOM 340 N ALA A 27 6.363 -4.588 -7.539 1.00 0.00 N ATOM 341 CA ALA A 27 6.771 -3.197 -7.696 1.00 0.00 C ATOM 342 C ALA A 27 5.590 -2.316 -8.093 1.00 0.00 C ATOM 343 O ALA A 27 5.596 -1.109 -7.852 1.00 0.00 O ATOM 344 CB ALA A 27 7.883 -3.088 -8.728 1.00 0.00 C ATOM 0 H ALA A 27 6.565 -5.180 -8.345 1.00 0.00 H new ATOM 0 HA ALA A 27 7.144 -2.844 -6.735 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.178 -2.044 -8.836 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.741 -3.676 -8.402 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.528 -3.465 -9.687 1.00 0.00 H new ATOM 350 N ALA A 28 4.579 -2.925 -8.705 1.00 0.00 N ATOM 351 CA ALA A 28 3.394 -2.193 -9.136 1.00 0.00 C ATOM 352 C ALA A 28 2.714 -1.504 -7.958 1.00 0.00 C ATOM 353 O ALA A 28 2.200 -0.393 -8.088 1.00 0.00 O ATOM 354 CB ALA A 28 2.422 -3.130 -9.836 1.00 0.00 C ATOM 0 H ALA A 28 4.557 -3.923 -8.913 1.00 0.00 H new ATOM 0 HA ALA A 28 3.709 -1.422 -9.839 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.542 -2.571 -10.153 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.905 -3.570 -10.708 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.121 -3.922 -9.150 1.00 0.00 H new ATOM 360 N TYR A 29 2.715 -2.172 -6.810 1.00 0.00 N ATOM 361 CA TYR A 29 2.096 -1.625 -5.607 1.00 0.00 C ATOM 362 C TYR A 29 3.140 -1.357 -4.528 1.00 0.00 C ATOM 363 O TYR A 29 3.021 -0.402 -3.760 1.00 0.00 O ATOM 364 CB TYR A 29 1.032 -2.586 -5.076 1.00 0.00 C ATOM 365 CG TYR A 29 -0.181 -2.703 -5.971 1.00 0.00 C ATOM 366 CD1 TYR A 29 -0.178 -3.554 -7.069 1.00 0.00 C ATOM 367 CD2 TYR A 29 -1.328 -1.961 -5.718 1.00 0.00 C ATOM 368 CE1 TYR A 29 -1.285 -3.663 -7.889 1.00 0.00 C ATOM 369 CE2 TYR A 29 -2.439 -2.065 -6.534 1.00 0.00 C ATOM 370 CZ TYR A 29 -2.412 -2.917 -7.617 1.00 0.00 C ATOM 371 OH TYR A 29 -3.516 -3.024 -8.432 1.00 0.00 O ATOM 0 H TYR A 29 3.137 -3.092 -6.686 1.00 0.00 H new ATOM 0 HA TYR A 29 1.624 -0.679 -5.871 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.477 -3.573 -4.950 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.713 -2.252 -4.089 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.703 -4.140 -7.285 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.352 -1.292 -4.870 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.267 -4.329 -8.739 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.323 -1.482 -6.324 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.225 -2.433 -8.102 1.00 0.00 H new ATOM 381 N CYS A 30 4.162 -2.205 -4.475 1.00 0.00 N ATOM 382 CA CYS A 30 5.227 -2.059 -3.489 1.00 0.00 C ATOM 383 C CYS A 30 6.546 -1.692 -4.162 1.00 0.00 C ATOM 384 O CYS A 30 7.600 -2.227 -3.820 1.00 0.00 O ATOM 385 CB CYS A 30 5.389 -3.354 -2.689 1.00 0.00 C ATOM 386 SG CYS A 30 5.663 -3.097 -0.906 1.00 0.00 S ATOM 0 H CYS A 30 4.275 -3.001 -5.103 1.00 0.00 H new ATOM 0 HA CYS A 30 4.952 -1.252 -2.809 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.497 -3.966 -2.824 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.228 -3.918 -3.097 1.00 0.00 H new ATOM 391 N GLY A 31 6.478 -0.775 -5.122 1.00 0.00 N ATOM 392 CA GLY A 31 7.673 -0.350 -5.828 1.00 0.00 C ATOM 393 C GLY A 31 8.023 1.099 -5.556 1.00 0.00 C ATOM 394 O GLY A 31 7.482 1.714 -4.637 1.00 0.00 O ATOM 0 H GLY A 31 5.617 -0.319 -5.424 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.510 -0.984 -5.534 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.528 -0.490 -6.899 1.00 0.00 H new ATOM 398 N ALA A 32 8.932 1.646 -6.356 1.00 0.00 N ATOM 399 CA ALA A 32 9.355 3.032 -6.197 1.00 0.00 C ATOM 400 C ALA A 32 8.492 3.968 -7.036 1.00 0.00 C ATOM 401 O ALA A 32 8.606 4.003 -8.261 1.00 0.00 O ATOM 402 CB ALA A 32 10.821 3.182 -6.575 1.00 0.00 C ATOM 0 H ALA A 32 9.390 1.150 -7.121 1.00 0.00 H new ATOM 0 HA ALA A 32 9.231 3.307 -5.150 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.124 4.222 -6.452 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.430 2.548 -5.930 1.00 0.00 H new ATOM 0 HB3 ALA A 32 10.961 2.884 -7.614 1.00 0.00 H new ATOM 408 N GLY A 33 7.630 4.728 -6.368 1.00 0.00 N ATOM 409 CA GLY A 33 6.761 5.655 -7.070 1.00 0.00 C ATOM 410 C GLY A 33 5.299 5.253 -7.004 1.00 0.00 C ATOM 411 O GLY A 33 4.414 6.068 -7.268 1.00 0.00 O ATOM 0 H GLY A 33 7.518 4.719 -5.354 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.879 6.651 -6.643 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.070 5.717 -8.114 1.00 0.00 H new ATOM 415 N ASN A 34 5.042 3.996 -6.654 1.00 0.00 N ATOM 416 CA ASN A 34 3.676 3.494 -6.559 1.00 0.00 C ATOM 417 C ASN A 34 3.449 2.782 -5.229 1.00 0.00 C ATOM 418 O ASN A 34 2.826 1.722 -5.178 1.00 0.00 O ATOM 419 CB ASN A 34 3.378 2.541 -7.718 1.00 0.00 C ATOM 420 CG ASN A 34 3.555 3.203 -9.071 1.00 0.00 C ATOM 421 OD1 ASN A 34 3.569 4.429 -9.178 1.00 0.00 O ATOM 422 ND2 ASN A 34 3.691 2.392 -10.113 1.00 0.00 N ATOM 0 H ASN A 34 5.761 3.308 -6.432 1.00 0.00 H new ATOM 0 HA ASN A 34 2.998 4.346 -6.615 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.037 1.675 -7.651 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.356 2.172 -7.628 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.813 2.780 -11.048 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.673 1.381 -9.978 1.00 0.00 H new ATOM 429 N CYS A 35 3.959 3.373 -4.153 1.00 0.00 N ATOM 430 CA CYS A 35 3.811 2.795 -2.823 1.00 0.00 C ATOM 431 C CYS A 35 3.695 3.886 -1.763 1.00 0.00 C ATOM 432 O CYS A 35 4.674 4.561 -1.444 1.00 0.00 O ATOM 433 CB CYS A 35 4.998 1.884 -2.505 1.00 0.00 C ATOM 434 SG CYS A 35 4.911 1.091 -0.866 1.00 0.00 S ATOM 0 H CYS A 35 4.478 4.251 -4.177 1.00 0.00 H new ATOM 0 HA CYS A 35 2.895 2.205 -2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.062 1.109 -3.269 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.917 2.468 -2.566 1.00 0.00 H new ATOM 439 N ARG A 36 2.493 4.054 -1.222 1.00 0.00 N ATOM 440 CA ARG A 36 2.252 5.064 -0.197 1.00 0.00 C ATOM 441 C ARG A 36 2.542 4.512 1.195 1.00 0.00 C ATOM 442 O ARG A 36 3.268 5.126 1.978 1.00 0.00 O ATOM 443 CB ARG A 36 0.807 5.558 -0.266 1.00 0.00 C ATOM 444 CG ARG A 36 0.648 7.025 0.105 1.00 0.00 C ATOM 445 CD ARG A 36 0.112 7.844 -1.058 1.00 0.00 C ATOM 446 NE ARG A 36 -1.298 7.565 -1.320 1.00 0.00 N ATOM 447 CZ ARG A 36 -2.098 8.373 -2.012 1.00 0.00 C ATOM 448 NH1 ARG A 36 -1.633 9.511 -2.513 1.00 0.00 N ATOM 449 NH2 ARG A 36 -3.367 8.042 -2.205 1.00 0.00 N ATOM 0 H ARG A 36 1.672 3.505 -1.475 1.00 0.00 H new ATOM 0 HA ARG A 36 2.926 5.899 -0.386 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.427 5.404 -1.276 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.193 4.954 0.402 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.028 7.114 0.955 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.611 7.427 0.420 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.238 8.905 -0.843 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.696 7.629 -1.953 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.693 6.700 -0.951 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.657 9.771 -2.369 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.251 10.126 -3.042 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.730 7.169 -1.823 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.981 8.661 -2.735 1.00 0.00 H new ATOM 463 N CYS A 37 1.967 3.352 1.500 1.00 0.00 N ATOM 464 CA CYS A 37 2.163 2.722 2.802 1.00 0.00 C ATOM 465 C CYS A 37 2.721 1.310 2.648 1.00 0.00 C ATOM 466 O CYS A 37 2.568 0.683 1.600 1.00 0.00 O ATOM 467 CB CYS A 37 0.843 2.680 3.576 1.00 0.00 C ATOM 468 SG CYS A 37 0.392 4.258 4.369 1.00 0.00 S ATOM 0 H CYS A 37 1.363 2.830 0.865 1.00 0.00 H new ATOM 0 HA CYS A 37 2.885 3.318 3.360 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.044 2.387 2.895 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.908 1.907 4.342 1.00 0.00 H new ATOM 473 N GLN A 38 3.369 0.818 3.700 1.00 0.00 N ATOM 474 CA GLN A 38 3.953 -0.518 3.685 1.00 0.00 C ATOM 475 C GLN A 38 5.039 -0.625 2.621 1.00 0.00 C ATOM 476 O GLN A 38 5.078 -1.584 1.849 1.00 0.00 O ATOM 477 CB GLN A 38 2.870 -1.571 3.439 1.00 0.00 C ATOM 478 CG GLN A 38 1.854 -1.673 4.564 1.00 0.00 C ATOM 479 CD GLN A 38 1.394 -3.098 4.807 1.00 0.00 C ATOM 480 OE1 GLN A 38 1.696 -3.692 5.842 1.00 0.00 O ATOM 481 NE2 GLN A 38 0.659 -3.653 3.851 1.00 0.00 N ATOM 0 H GLN A 38 3.503 1.326 4.574 1.00 0.00 H new ATOM 0 HA GLN A 38 4.407 -0.699 4.659 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.349 -1.335 2.511 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.344 -2.542 3.300 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.290 -1.275 5.480 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.990 -1.052 4.326 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.433 -3.123 3.009 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.321 -4.609 3.958 1.00 0.00 H new ATOM 490 N CYS A 39 5.921 0.367 2.588 1.00 0.00 N ATOM 491 CA CYS A 39 7.012 0.389 1.620 1.00 0.00 C ATOM 492 C CYS A 39 8.320 -0.057 2.264 1.00 0.00 C ATOM 493 O CYS A 39 9.176 -0.651 1.608 1.00 0.00 O ATOM 494 CB CYS A 39 7.171 1.792 1.032 1.00 0.00 C ATOM 495 SG CYS A 39 5.621 2.511 0.398 1.00 0.00 S ATOM 0 H CYS A 39 5.902 1.167 3.220 1.00 0.00 H new ATOM 0 HA CYS A 39 6.768 -0.308 0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.579 2.452 1.798 1.00 0.00 H new ATOM 0 HB3 CYS A 39 7.900 1.755 0.222 1.00 0.00 H new ATOM 500 N ARG A 40 8.468 0.233 3.552 1.00 0.00 N ATOM 501 CA ARG A 40 9.672 -0.139 4.285 1.00 0.00 C ATOM 502 C ARG A 40 9.634 -1.613 4.680 1.00 0.00 C ATOM 503 O ARG A 40 10.673 -2.267 4.772 1.00 0.00 O ATOM 504 CB ARG A 40 9.824 0.732 5.534 1.00 0.00 C ATOM 505 CG ARG A 40 8.645 0.637 6.489 1.00 0.00 C ATOM 506 CD ARG A 40 8.999 1.176 7.865 1.00 0.00 C ATOM 507 NE ARG A 40 8.065 0.716 8.890 1.00 0.00 N ATOM 508 CZ ARG A 40 6.853 1.234 9.075 1.00 0.00 C ATOM 509 NH1 ARG A 40 6.424 2.227 8.307 1.00 0.00 N ATOM 510 NH2 ARG A 40 6.068 0.757 10.031 1.00 0.00 N ATOM 0 H ARG A 40 7.769 0.724 4.110 1.00 0.00 H new ATOM 0 HA ARG A 40 10.530 0.022 3.632 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.732 0.441 6.061 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.951 1.771 5.229 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.801 1.196 6.084 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.327 -0.402 6.575 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.009 0.863 8.128 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.000 2.266 7.838 1.00 0.00 H new ATOM 0 HE ARG A 40 8.359 -0.047 9.500 1.00 0.00 H new ATOM 0 HH11 ARG A 40 7.024 2.598 7.570 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.494 2.620 8.453 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.393 -0.006 10.624 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.139 1.154 10.173 1.00 0.00 H new ATOM 524 N GLY A 41 8.431 -2.128 4.910 1.00 0.00 N ATOM 525 CA GLY A 41 8.281 -3.520 5.291 1.00 0.00 C ATOM 526 C GLY A 41 6.992 -3.779 6.047 1.00 0.00 C ATOM 527 O GLY A 41 6.022 -4.254 5.421 1.00 0.00 O ATOM 528 OXT GLY A 41 6.954 -3.507 7.265 1.00 0.00 O ATOM 0 H GLY A 41 7.557 -1.606 4.839 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.306 -4.143 4.397 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.128 -3.817 5.910 1.00 0.00 H new TER 532 GLY A 41