USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 242 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 CYS SG : rot 110:sc= 1.31 USER MOD Set 1.2: A 29 TYR OH : rot -50:sc= 1.57 USER MOD Single : A 8 SER OG : rot 28:sc=0.000699 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 89:sc= 0.282 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.15 K(o=-1.1,f=-1.7) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.292 X(o=-0.29,f=-0.016) USER MOD Single : A 25 SER OG : rot 126:sc= -1.66 USER MOD Single : A 28 SER OG : rot 180:sc= 0.135 USER MOD Single : A 30 THR OG1 : rot -21:sc= 0.207 USER MOD Single : A 32 ASN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -0.0243 X(o=-0.024,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 94 N SER A 8 -4.456 11.564 -0.895 1.00 0.00 N ATOM 95 CA SER A 8 -3.293 11.652 -1.755 1.00 0.00 C ATOM 96 C SER A 8 -2.296 12.646 -1.176 1.00 0.00 C ATOM 97 O SER A 8 -1.712 13.442 -1.908 1.00 0.00 O ATOM 98 CB SER A 8 -3.728 12.076 -3.155 1.00 0.00 C ATOM 99 OG SER A 8 -4.367 10.994 -3.796 1.00 0.00 O ATOM 0 HA SER A 8 -2.808 10.678 -1.818 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.405 12.928 -3.095 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.863 12.397 -3.735 1.00 0.00 H new ATOM 0 HG SER A 8 -4.779 10.412 -3.123 1.00 0.00 H new ATOM 105 N SER A 9 -2.102 12.597 0.144 1.00 0.00 N ATOM 106 CA SER A 9 -1.177 13.489 0.813 1.00 0.00 C ATOM 107 C SER A 9 -0.053 12.685 1.451 1.00 0.00 C ATOM 108 O SER A 9 0.850 13.251 2.062 1.00 0.00 O ATOM 109 CB SER A 9 -1.926 14.301 1.866 1.00 0.00 C ATOM 110 OG SER A 9 -2.738 15.262 1.228 1.00 0.00 O ATOM 0 H SER A 9 -2.579 11.943 0.765 1.00 0.00 H new ATOM 0 HA SER A 9 -0.739 14.175 0.088 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.539 13.642 2.481 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.218 14.793 2.533 1.00 0.00 H new ATOM 0 HG SER A 9 -3.221 15.783 1.903 1.00 0.00 H new ATOM 116 N TYR A 10 -0.111 11.359 1.306 1.00 0.00 N ATOM 117 CA TYR A 10 0.899 10.486 1.868 1.00 0.00 C ATOM 118 C TYR A 10 2.175 10.574 1.042 1.00 0.00 C ATOM 119 O TYR A 10 3.241 10.166 1.497 1.00 0.00 O ATOM 120 CB TYR A 10 0.372 9.054 1.897 1.00 0.00 C ATOM 121 CG TYR A 10 -0.047 8.594 3.273 1.00 0.00 C ATOM 122 CD1 TYR A 10 -1.279 9.000 3.802 1.00 0.00 C ATOM 123 CD2 TYR A 10 0.795 7.762 4.021 1.00 0.00 C ATOM 124 CE1 TYR A 10 -1.668 8.573 5.077 1.00 0.00 C ATOM 125 CE2 TYR A 10 0.407 7.336 5.296 1.00 0.00 C ATOM 126 CZ TYR A 10 -0.825 7.741 5.824 1.00 0.00 C ATOM 127 OH TYR A 10 -1.204 7.326 7.067 1.00 0.00 O ATOM 0 H TYR A 10 -0.853 10.874 0.801 1.00 0.00 H new ATOM 0 HA TYR A 10 1.128 10.797 2.887 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.480 8.975 1.221 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.143 8.384 1.518 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.929 9.642 3.226 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.745 7.449 3.613 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.618 8.885 5.485 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.057 6.695 5.873 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.717 6.495 6.992 1.00 0.00 H new ATOM 137 N ASP A 11 2.063 11.109 -0.176 1.00 0.00 N ATOM 138 CA ASP A 11 3.205 11.247 -1.058 1.00 0.00 C ATOM 139 C ASP A 11 3.540 9.899 -1.680 1.00 0.00 C ATOM 140 O ASP A 11 4.663 9.415 -1.550 1.00 0.00 O ATOM 141 CB ASP A 11 4.393 11.790 -0.269 1.00 0.00 C ATOM 142 CG ASP A 11 5.391 12.475 -1.192 1.00 0.00 C ATOM 143 OD1 ASP A 11 4.976 13.453 -1.850 1.00 0.00 O ATOM 144 OD2 ASP A 11 6.550 12.008 -1.222 1.00 0.00 O ATOM 0 H ASP A 11 1.186 11.452 -0.567 1.00 0.00 H new ATOM 0 HA ASP A 11 2.969 11.946 -1.860 1.00 0.00 H new ATOM 0 HB2 ASP A 11 4.043 12.497 0.483 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.884 10.975 0.263 1.00 0.00 H new ATOM 149 N GLY A 12 2.563 9.292 -2.358 1.00 0.00 N ATOM 150 CA GLY A 12 2.764 8.005 -2.994 1.00 0.00 C ATOM 151 C GLY A 12 3.674 7.132 -2.141 1.00 0.00 C ATOM 152 O GLY A 12 4.749 6.733 -2.581 1.00 0.00 O ATOM 0 H GLY A 12 1.627 9.679 -2.476 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.804 7.509 -3.139 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.203 8.144 -3.982 1.00 0.00 H new ATOM 156 N TYR A 13 3.237 6.836 -0.915 1.00 0.00 N ATOM 157 CA TYR A 13 4.012 6.015 -0.007 1.00 0.00 C ATOM 158 C TYR A 13 4.191 4.622 -0.594 1.00 0.00 C ATOM 159 O TYR A 13 5.309 4.216 -0.905 1.00 0.00 O ATOM 160 CB TYR A 13 3.305 5.945 1.344 1.00 0.00 C ATOM 161 CG TYR A 13 4.142 5.315 2.431 1.00 0.00 C ATOM 162 CD1 TYR A 13 5.391 5.857 2.756 1.00 0.00 C ATOM 163 CD2 TYR A 13 3.668 4.188 3.114 1.00 0.00 C ATOM 164 CE1 TYR A 13 6.167 5.272 3.764 1.00 0.00 C ATOM 165 CE2 TYR A 13 4.444 3.603 4.122 1.00 0.00 C ATOM 166 CZ TYR A 13 5.694 4.145 4.447 1.00 0.00 C ATOM 167 OH TYR A 13 6.450 3.575 5.429 1.00 0.00 O ATOM 0 H TYR A 13 2.347 7.158 -0.535 1.00 0.00 H new ATOM 0 HA TYR A 13 4.998 6.457 0.136 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.024 6.953 1.651 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.381 5.377 1.233 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.756 6.726 2.229 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.704 3.770 2.863 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.131 5.690 4.015 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.079 2.734 4.649 1.00 0.00 H new ATOM 0 HH TYR A 13 5.975 2.803 5.802 1.00 0.00 H new ATOM 177 N CYS A 14 3.084 3.891 -0.746 1.00 0.00 N ATOM 178 CA CYS A 14 3.118 2.551 -1.296 1.00 0.00 C ATOM 179 C CYS A 14 3.588 2.604 -2.742 1.00 0.00 C ATOM 180 O CYS A 14 3.092 3.410 -3.527 1.00 0.00 O ATOM 181 CB CYS A 14 1.729 1.927 -1.200 1.00 0.00 C ATOM 182 SG CYS A 14 0.901 2.576 0.273 1.00 0.00 S ATOM 0 H CYS A 14 2.151 4.215 -0.491 1.00 0.00 H new ATOM 0 HA CYS A 14 3.816 1.936 -0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.148 2.159 -2.093 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.806 0.841 -1.143 1.00 0.00 H new ATOM 187 N LEU A 15 4.547 1.745 -3.095 1.00 0.00 N ATOM 188 CA LEU A 15 5.077 1.700 -4.443 1.00 0.00 C ATOM 189 C LEU A 15 4.948 0.290 -5.003 1.00 0.00 C ATOM 190 O LEU A 15 4.604 -0.640 -4.276 1.00 0.00 O ATOM 191 CB LEU A 15 6.536 2.145 -4.431 1.00 0.00 C ATOM 192 CG LEU A 15 6.750 3.155 -3.308 1.00 0.00 C ATOM 193 CD1 LEU A 15 8.240 3.261 -2.995 1.00 0.00 C ATOM 194 CD2 LEU A 15 6.224 4.520 -3.744 1.00 0.00 C ATOM 0 H LEU A 15 4.969 1.071 -2.456 1.00 0.00 H new ATOM 0 HA LEU A 15 4.510 2.376 -5.082 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.189 1.284 -4.289 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.799 2.590 -5.390 1.00 0.00 H new ATOM 0 HG LEU A 15 6.214 2.826 -2.418 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.393 3.983 -2.193 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.617 2.287 -2.683 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.776 3.589 -3.885 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.377 5.242 -2.942 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.759 4.849 -4.635 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.160 4.445 -3.967 1.00 0.00 H new ATOM 206 N ASN A 16 5.225 0.134 -6.299 1.00 0.00 N ATOM 207 CA ASN A 16 5.140 -1.160 -6.947 1.00 0.00 C ATOM 208 C ASN A 16 3.836 -1.846 -6.565 1.00 0.00 C ATOM 209 O ASN A 16 3.795 -2.628 -5.617 1.00 0.00 O ATOM 210 CB ASN A 16 6.339 -2.011 -6.539 1.00 0.00 C ATOM 211 CG ASN A 16 7.629 -1.439 -7.108 1.00 0.00 C ATOM 212 OD1 ASN A 16 7.814 -1.408 -8.323 1.00 0.00 O ATOM 213 ND2 ASN A 16 8.523 -0.984 -6.227 1.00 0.00 N ATOM 0 H ASN A 16 5.510 0.895 -6.915 1.00 0.00 H new ATOM 0 HA ASN A 16 5.154 -1.030 -8.029 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.405 -2.056 -5.452 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.202 -3.033 -6.893 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.405 -0.589 -6.553 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.324 -1.031 -5.228 1.00 0.00 H new ATOM 220 N GLY A 17 2.767 -1.552 -7.308 1.00 0.00 N ATOM 221 CA GLY A 17 1.470 -2.142 -7.043 1.00 0.00 C ATOM 222 C GLY A 17 1.099 -1.964 -5.577 1.00 0.00 C ATOM 223 O GLY A 17 0.921 -2.941 -4.853 1.00 0.00 O ATOM 0 H GLY A 17 2.783 -0.907 -8.098 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.715 -1.676 -7.676 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.487 -3.202 -7.295 1.00 0.00 H new ATOM 227 N GLY A 18 0.983 -0.707 -5.140 1.00 0.00 N ATOM 228 CA GLY A 18 0.635 -0.409 -3.766 1.00 0.00 C ATOM 229 C GLY A 18 -0.826 0.006 -3.669 1.00 0.00 C ATOM 230 O GLY A 18 -1.167 1.157 -3.935 1.00 0.00 O ATOM 0 H GLY A 18 1.127 0.115 -5.726 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.814 -1.284 -3.141 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.273 0.390 -3.387 1.00 0.00 H new ATOM 234 N VAL A 19 -1.690 -0.937 -3.288 1.00 0.00 N ATOM 235 CA VAL A 19 -3.108 -0.669 -3.159 1.00 0.00 C ATOM 236 C VAL A 19 -3.428 -0.270 -1.725 1.00 0.00 C ATOM 237 O VAL A 19 -3.281 -1.076 -0.808 1.00 0.00 O ATOM 238 CB VAL A 19 -3.899 -1.908 -3.565 1.00 0.00 C ATOM 239 CG1 VAL A 19 -5.358 -1.740 -3.151 1.00 0.00 C ATOM 240 CG2 VAL A 19 -3.818 -2.090 -5.078 1.00 0.00 C ATOM 0 H VAL A 19 -1.422 -1.895 -3.064 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.388 0.155 -3.816 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.480 -2.784 -3.070 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.923 -2.626 -3.441 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.417 -1.610 -2.070 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.778 -0.864 -3.645 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.383 -2.976 -5.369 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.237 -1.214 -5.573 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.776 -2.211 -5.375 1.00 0.00 H new ATOM 250 N CYS A 20 -3.867 0.976 -1.533 1.00 0.00 N ATOM 251 CA CYS A 20 -4.207 1.477 -0.217 1.00 0.00 C ATOM 252 C CYS A 20 -5.229 0.554 0.432 1.00 0.00 C ATOM 253 O CYS A 20 -6.133 0.060 -0.238 1.00 0.00 O ATOM 254 CB CYS A 20 -4.758 2.895 -0.340 1.00 0.00 C ATOM 255 SG CYS A 20 -5.026 3.560 1.322 1.00 0.00 S ATOM 0 H CYS A 20 -3.993 1.654 -2.284 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.317 1.503 0.411 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.060 3.525 -0.891 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.693 2.890 -0.900 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.161 4.501 1.557 1.00 0.00 H new ATOM 260 N MET A 21 -5.086 0.322 1.739 1.00 0.00 N ATOM 261 CA MET A 21 -5.996 -0.540 2.464 1.00 0.00 C ATOM 262 C MET A 21 -6.153 -0.042 3.894 1.00 0.00 C ATOM 263 O MET A 21 -5.348 -0.369 4.763 1.00 0.00 O ATOM 264 CB MET A 21 -5.463 -1.970 2.447 1.00 0.00 C ATOM 265 CG MET A 21 -6.613 -2.945 2.682 1.00 0.00 C ATOM 266 SD MET A 21 -7.827 -2.988 1.340 1.00 0.00 S ATOM 267 CE MET A 21 -9.237 -3.670 2.247 1.00 0.00 C ATOM 0 H MET A 21 -4.343 0.725 2.310 1.00 0.00 H new ATOM 0 HA MET A 21 -6.975 -0.524 1.985 1.00 0.00 H new ATOM 0 HB2 MET A 21 -4.984 -2.180 1.490 1.00 0.00 H new ATOM 0 HB3 MET A 21 -4.703 -2.095 3.218 1.00 0.00 H new ATOM 0 HG2 MET A 21 -6.205 -3.946 2.821 1.00 0.00 H new ATOM 0 HG3 MET A 21 -7.120 -2.676 3.609 1.00 0.00 H new ATOM 0 HE1 MET A 21 -10.089 -3.769 1.574 1.00 0.00 H new ATOM 0 HE2 MET A 21 -8.974 -4.650 2.646 1.00 0.00 H new ATOM 0 HE3 MET A 21 -9.499 -3.002 3.068 1.00 0.00 H new ATOM 277 N HIS A 22 -7.197 0.754 4.137 1.00 0.00 N ATOM 278 CA HIS A 22 -7.453 1.293 5.458 1.00 0.00 C ATOM 279 C HIS A 22 -8.233 0.285 6.289 1.00 0.00 C ATOM 280 O HIS A 22 -9.370 -0.046 5.963 1.00 0.00 O ATOM 281 CB HIS A 22 -8.227 2.602 5.330 1.00 0.00 C ATOM 282 CG HIS A 22 -9.001 2.942 6.575 1.00 0.00 C ATOM 283 ND1 HIS A 22 -10.339 3.257 6.638 1.00 0.00 N ATOM 284 CD2 HIS A 22 -8.500 2.994 7.847 1.00 0.00 C ATOM 285 CE1 HIS A 22 -10.634 3.494 7.929 1.00 0.00 C ATOM 286 NE2 HIS A 22 -9.546 3.346 8.704 1.00 0.00 N ATOM 0 H HIS A 22 -7.875 1.035 3.429 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.507 1.491 5.962 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -7.531 3.411 5.107 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -8.915 2.532 4.487 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.478 2.798 8.137 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -11.613 3.767 8.294 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.494 3.467 9.716 1.00 0.00 H new ATOM 294 N ILE A 23 -7.616 -0.204 7.368 1.00 0.00 N ATOM 295 CA ILE A 23 -8.251 -1.170 8.242 1.00 0.00 C ATOM 296 C ILE A 23 -8.991 -0.445 9.357 1.00 0.00 C ATOM 297 O ILE A 23 -8.384 0.286 10.136 1.00 0.00 O ATOM 298 CB ILE A 23 -7.193 -2.109 8.815 1.00 0.00 C ATOM 299 CG1 ILE A 23 -6.475 -2.824 7.674 1.00 0.00 C ATOM 300 CG2 ILE A 23 -7.864 -3.140 9.719 1.00 0.00 C ATOM 301 CD1 ILE A 23 -5.530 -3.876 8.248 1.00 0.00 C ATOM 0 H ILE A 23 -6.672 0.061 7.651 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.973 -1.760 7.677 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.471 -1.533 9.394 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.201 -3.295 7.011 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.916 -2.105 7.075 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.109 -3.811 10.129 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.377 -2.630 10.534 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.586 -3.716 9.140 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.017 -4.387 7.434 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.796 -3.393 8.893 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.101 -4.601 8.828 1.00 0.00 H new ATOM 313 N GLU A 24 -10.309 -0.650 9.433 1.00 0.00 N ATOM 314 CA GLU A 24 -11.121 -0.017 10.453 1.00 0.00 C ATOM 315 C GLU A 24 -10.822 -0.632 11.812 1.00 0.00 C ATOM 316 O GLU A 24 -10.829 0.061 12.827 1.00 0.00 O ATOM 317 CB GLU A 24 -12.596 -0.178 10.099 1.00 0.00 C ATOM 318 CG GLU A 24 -13.409 0.910 10.795 1.00 0.00 C ATOM 319 CD GLU A 24 -13.024 2.289 10.280 1.00 0.00 C ATOM 320 OE1 GLU A 24 -13.570 2.673 9.224 1.00 0.00 O ATOM 321 OE2 GLU A 24 -12.190 2.934 10.953 1.00 0.00 O ATOM 0 H GLU A 24 -10.829 -1.252 8.795 1.00 0.00 H new ATOM 0 HA GLU A 24 -10.885 1.046 10.501 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -12.731 -0.113 9.019 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -12.949 -1.163 10.406 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -14.472 0.739 10.627 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -13.244 0.860 11.871 1.00 0.00 H new ATOM 328 N SER A 25 -10.557 -1.941 11.829 1.00 0.00 N ATOM 329 CA SER A 25 -10.256 -2.643 13.061 1.00 0.00 C ATOM 330 C SER A 25 -8.961 -2.109 13.656 1.00 0.00 C ATOM 331 O SER A 25 -8.986 -1.251 14.536 1.00 0.00 O ATOM 332 CB SER A 25 -10.145 -4.138 12.778 1.00 0.00 C ATOM 333 OG SER A 25 -9.285 -4.346 11.681 1.00 0.00 O ATOM 0 H SER A 25 -10.547 -2.530 10.996 1.00 0.00 H new ATOM 0 HA SER A 25 -11.057 -2.481 13.782 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.763 -4.658 13.657 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.130 -4.553 12.565 1.00 0.00 H new ATOM 0 HG SER A 25 -8.577 -4.974 11.935 1.00 0.00 H new ATOM 339 N LEU A 26 -7.826 -2.618 13.172 1.00 0.00 N ATOM 340 CA LEU A 26 -6.528 -2.191 13.655 1.00 0.00 C ATOM 341 C LEU A 26 -6.500 -0.676 13.791 1.00 0.00 C ATOM 342 O LEU A 26 -5.788 -0.138 14.636 1.00 0.00 O ATOM 343 CB LEU A 26 -5.445 -2.668 12.691 1.00 0.00 C ATOM 344 CG LEU A 26 -4.816 -3.951 13.227 1.00 0.00 C ATOM 345 CD1 LEU A 26 -3.962 -3.627 14.449 1.00 0.00 C ATOM 346 CD2 LEU A 26 -5.917 -4.931 13.620 1.00 0.00 C ATOM 0 H LEU A 26 -7.789 -3.330 12.442 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.340 -2.627 14.636 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.874 -2.845 11.705 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.683 -1.898 12.574 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.190 -4.399 12.455 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.513 -4.543 14.832 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.175 -2.927 14.168 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.587 -3.179 15.221 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.468 -5.848 14.003 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.544 -4.484 14.392 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.527 -5.163 12.747 1.00 0.00 H new ATOM 358 N ASP A 27 -7.279 0.014 12.954 1.00 0.00 N ATOM 359 CA ASP A 27 -7.339 1.461 12.983 1.00 0.00 C ATOM 360 C ASP A 27 -5.977 2.041 12.628 1.00 0.00 C ATOM 361 O ASP A 27 -5.479 2.928 13.318 1.00 0.00 O ATOM 362 CB ASP A 27 -7.779 1.923 14.370 1.00 0.00 C ATOM 363 CG ASP A 27 -8.866 2.983 14.270 1.00 0.00 C ATOM 364 OD1 ASP A 27 -8.511 4.130 13.923 1.00 0.00 O ATOM 365 OD2 ASP A 27 -10.033 2.627 14.542 1.00 0.00 O ATOM 0 H ASP A 27 -7.876 -0.417 12.248 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.064 1.814 12.250 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.148 1.071 14.941 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.923 2.324 14.913 1.00 0.00 H new ATOM 370 N SER A 28 -5.374 1.537 11.549 1.00 0.00 N ATOM 371 CA SER A 28 -4.076 2.007 11.110 1.00 0.00 C ATOM 372 C SER A 28 -4.054 2.120 9.592 1.00 0.00 C ATOM 373 O SER A 28 -5.087 1.988 8.941 1.00 0.00 O ATOM 374 CB SER A 28 -2.996 1.045 11.597 1.00 0.00 C ATOM 375 OG SER A 28 -1.727 1.634 11.417 1.00 0.00 O ATOM 0 H SER A 28 -5.773 0.801 10.967 1.00 0.00 H new ATOM 0 HA SER A 28 -3.881 2.994 11.530 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.153 0.808 12.649 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.055 0.106 11.046 1.00 0.00 H new ATOM 0 HG SER A 28 -1.033 1.018 11.731 1.00 0.00 H new ATOM 381 N TYR A 29 -2.868 2.365 9.029 1.00 0.00 N ATOM 382 CA TYR A 29 -2.717 2.495 7.594 1.00 0.00 C ATOM 383 C TYR A 29 -1.761 1.429 7.077 1.00 0.00 C ATOM 384 O TYR A 29 -0.625 1.334 7.537 1.00 0.00 O ATOM 385 CB TYR A 29 -2.201 3.892 7.262 1.00 0.00 C ATOM 386 CG TYR A 29 -2.810 4.478 6.011 1.00 0.00 C ATOM 387 CD1 TYR A 29 -4.200 4.607 5.903 1.00 0.00 C ATOM 388 CD2 TYR A 29 -1.984 4.894 4.960 1.00 0.00 C ATOM 389 CE1 TYR A 29 -4.764 5.151 4.743 1.00 0.00 C ATOM 390 CE2 TYR A 29 -2.549 5.438 3.800 1.00 0.00 C ATOM 391 CZ TYR A 29 -3.939 5.567 3.692 1.00 0.00 C ATOM 392 OH TYR A 29 -4.489 6.097 2.562 1.00 0.00 O ATOM 0 H TYR A 29 -2.001 2.476 9.555 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.683 2.354 7.109 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.407 4.556 8.102 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.118 3.852 7.145 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.837 4.287 6.714 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.912 4.795 5.044 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -5.836 5.250 4.659 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.912 5.758 2.988 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.203 5.509 2.239 1.00 0.00 H new ATOM 402 N THR A 30 -2.224 0.626 6.116 1.00 0.00 N ATOM 403 CA THR A 30 -1.407 -0.425 5.543 1.00 0.00 C ATOM 404 C THR A 30 -1.593 -0.461 4.033 1.00 0.00 C ATOM 405 O THR A 30 -2.578 0.058 3.513 1.00 0.00 O ATOM 406 CB THR A 30 -1.791 -1.763 6.168 1.00 0.00 C ATOM 407 OG1 THR A 30 -3.090 -2.121 5.752 1.00 0.00 O ATOM 408 CG2 THR A 30 -1.760 -1.642 7.689 1.00 0.00 C ATOM 0 H THR A 30 -3.163 0.691 5.723 1.00 0.00 H new ATOM 0 HA THR A 30 -0.356 -0.228 5.753 1.00 0.00 H new ATOM 0 HB THR A 30 -1.083 -2.529 5.850 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.573 -1.320 5.460 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.034 -2.598 8.136 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.756 -1.365 8.012 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.467 -0.876 8.008 1.00 0.00 H new ATOM 416 N CYS A 31 -0.641 -1.080 3.331 1.00 0.00 N ATOM 417 CA CYS A 31 -0.698 -1.186 1.887 1.00 0.00 C ATOM 418 C CYS A 31 -0.410 -2.622 1.470 1.00 0.00 C ATOM 419 O CYS A 31 0.353 -3.320 2.133 1.00 0.00 O ATOM 420 CB CYS A 31 0.314 -0.228 1.266 1.00 0.00 C ATOM 421 SG CYS A 31 -0.566 1.234 0.660 1.00 0.00 S ATOM 0 H CYS A 31 0.180 -1.515 3.751 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.693 -0.916 1.535 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.063 0.061 2.004 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.844 -0.716 0.448 1.00 0.00 H new ATOM 426 N ASN A 32 -1.023 -3.062 0.368 1.00 0.00 N ATOM 427 CA ASN A 32 -0.826 -4.409 -0.127 1.00 0.00 C ATOM 428 C ASN A 32 0.229 -4.410 -1.225 1.00 0.00 C ATOM 429 O ASN A 32 0.138 -3.639 -2.177 1.00 0.00 O ATOM 430 CB ASN A 32 -2.151 -4.955 -0.651 1.00 0.00 C ATOM 431 CG ASN A 32 -2.278 -6.444 -0.363 1.00 0.00 C ATOM 432 OD1 ASN A 32 -1.332 -7.201 -0.571 1.00 0.00 O ATOM 433 ND2 ASN A 32 -3.450 -6.864 0.119 1.00 0.00 N ATOM 0 H ASN A 32 -1.660 -2.496 -0.193 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.477 -5.049 0.683 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -2.979 -4.419 -0.187 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -2.221 -4.781 -1.725 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.590 -7.852 0.331 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.206 -6.197 0.275 1.00 0.00 H new ATOM 440 N CYS A 33 1.231 -5.281 -1.088 1.00 0.00 N ATOM 441 CA CYS A 33 2.298 -5.385 -2.062 1.00 0.00 C ATOM 442 C CYS A 33 2.266 -6.762 -2.710 1.00 0.00 C ATOM 443 O CYS A 33 1.774 -7.716 -2.112 1.00 0.00 O ATOM 444 CB CYS A 33 3.639 -5.139 -1.376 1.00 0.00 C ATOM 445 SG CYS A 33 3.806 -3.367 -1.044 1.00 0.00 S ATOM 0 H CYS A 33 1.318 -5.926 -0.302 1.00 0.00 H new ATOM 0 HA CYS A 33 2.163 -4.634 -2.840 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.697 -5.705 -0.446 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.456 -5.483 -2.010 1.00 0.00 H new ATOM 450 N VAL A 34 2.792 -6.864 -3.933 1.00 0.00 N ATOM 451 CA VAL A 34 2.819 -8.122 -4.651 1.00 0.00 C ATOM 452 C VAL A 34 4.019 -8.944 -4.202 1.00 0.00 C ATOM 453 O VAL A 34 4.871 -8.452 -3.466 1.00 0.00 O ATOM 454 CB VAL A 34 2.882 -7.849 -6.151 1.00 0.00 C ATOM 455 CG1 VAL A 34 2.185 -8.979 -6.904 1.00 0.00 C ATOM 456 CG2 VAL A 34 2.182 -6.527 -6.457 1.00 0.00 C ATOM 0 H VAL A 34 3.204 -6.082 -4.441 1.00 0.00 H new ATOM 0 HA VAL A 34 1.913 -8.689 -4.436 1.00 0.00 H new ATOM 0 HB VAL A 34 3.924 -7.791 -6.466 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.230 -8.784 -7.975 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.684 -9.923 -6.686 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.143 -9.038 -6.589 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.227 -6.331 -7.528 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.140 -6.585 -6.142 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.679 -5.719 -5.920 1.00 0.00 H new ATOM 466 N ILE A 35 4.083 -10.201 -4.648 1.00 0.00 N ATOM 467 CA ILE A 35 5.175 -11.085 -4.294 1.00 0.00 C ATOM 468 C ILE A 35 6.433 -10.677 -5.047 1.00 0.00 C ATOM 469 O ILE A 35 6.399 -10.491 -6.262 1.00 0.00 O ATOM 470 CB ILE A 35 4.790 -12.525 -4.622 1.00 0.00 C ATOM 471 CG1 ILE A 35 3.579 -12.932 -3.788 1.00 0.00 C ATOM 472 CG2 ILE A 35 5.961 -13.450 -4.303 1.00 0.00 C ATOM 473 CD1 ILE A 35 3.769 -12.457 -2.350 1.00 0.00 C ATOM 0 H ILE A 35 3.383 -10.623 -5.258 1.00 0.00 H new ATOM 0 HA ILE A 35 5.376 -11.012 -3.225 1.00 0.00 H new ATOM 0 HB ILE A 35 4.544 -12.602 -5.681 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.672 -12.498 -4.209 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.455 -14.015 -3.811 1.00 0.00 H new ATOM 0 HG21 ILE A 35 5.686 -14.479 -4.537 1.00 0.00 H new ATOM 0 HG22 ILE A 35 6.826 -13.161 -4.899 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.208 -13.372 -3.244 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.904 -12.747 -1.754 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.667 -12.912 -1.932 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.872 -11.372 -2.336 1.00 0.00 H new ATOM 485 N GLY A 36 7.546 -10.538 -4.323 1.00 0.00 N ATOM 486 CA GLY A 36 8.805 -10.153 -4.930 1.00 0.00 C ATOM 487 C GLY A 36 9.178 -8.736 -4.516 1.00 0.00 C ATOM 488 O GLY A 36 10.349 -8.365 -4.542 1.00 0.00 O ATOM 0 H GLY A 36 7.592 -10.688 -3.315 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.590 -10.846 -4.627 1.00 0.00 H new ATOM 0 HA3 GLY A 36 8.727 -10.214 -6.016 1.00 0.00 H new ATOM 492 N TYR A 37 8.174 -7.943 -4.133 1.00 0.00 N ATOM 493 CA TYR A 37 8.400 -6.573 -3.718 1.00 0.00 C ATOM 494 C TYR A 37 8.367 -6.481 -2.200 1.00 0.00 C ATOM 495 O TYR A 37 7.355 -6.797 -1.578 1.00 0.00 O ATOM 496 CB TYR A 37 7.334 -5.674 -4.338 1.00 0.00 C ATOM 497 CG TYR A 37 7.527 -5.442 -5.818 1.00 0.00 C ATOM 498 CD1 TYR A 37 8.504 -4.543 -6.264 1.00 0.00 C ATOM 499 CD2 TYR A 37 6.729 -6.125 -6.743 1.00 0.00 C ATOM 500 CE1 TYR A 37 8.682 -4.328 -7.636 1.00 0.00 C ATOM 501 CE2 TYR A 37 6.907 -5.909 -8.115 1.00 0.00 C ATOM 502 CZ TYR A 37 7.884 -5.011 -8.561 1.00 0.00 C ATOM 503 OH TYR A 37 8.057 -4.801 -9.898 1.00 0.00 O ATOM 0 H TYR A 37 7.197 -8.235 -4.105 1.00 0.00 H new ATOM 0 HA TYR A 37 9.381 -6.242 -4.060 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.353 -6.120 -4.173 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.337 -4.713 -3.824 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.120 -4.016 -5.550 1.00 0.00 H new ATOM 0 HD2 TYR A 37 5.976 -6.818 -6.399 1.00 0.00 H new ATOM 0 HE1 TYR A 37 9.435 -3.635 -7.981 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.291 -6.435 -8.829 1.00 0.00 H new ATOM 0 HH TYR A 37 7.423 -5.354 -10.401 1.00 0.00 H new ATOM 513 N SER A 38 9.479 -6.047 -1.602 1.00 0.00 N ATOM 514 CA SER A 38 9.571 -5.915 -0.162 1.00 0.00 C ATOM 515 C SER A 38 10.414 -4.698 0.192 1.00 0.00 C ATOM 516 O SER A 38 10.731 -3.884 -0.672 1.00 0.00 O ATOM 517 CB SER A 38 10.180 -7.185 0.426 1.00 0.00 C ATOM 518 OG SER A 38 9.450 -7.569 1.570 1.00 0.00 O ATOM 0 H SER A 38 10.327 -5.782 -2.103 1.00 0.00 H new ATOM 0 HA SER A 38 8.575 -5.777 0.259 1.00 0.00 H new ATOM 0 HB2 SER A 38 10.165 -7.985 -0.314 1.00 0.00 H new ATOM 0 HB3 SER A 38 11.224 -7.013 0.688 1.00 0.00 H new ATOM 0 HG SER A 38 9.839 -8.385 1.948 1.00 0.00 H new ATOM 524 N GLY A 39 10.778 -4.576 1.471 1.00 0.00 N ATOM 525 CA GLY A 39 11.581 -3.461 1.930 1.00 0.00 C ATOM 526 C GLY A 39 10.693 -2.264 2.243 1.00 0.00 C ATOM 527 O GLY A 39 9.482 -2.316 2.042 1.00 0.00 O ATOM 0 H GLY A 39 10.524 -5.241 2.201 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.141 -3.749 2.819 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.311 -3.191 1.167 1.00 0.00 H new ATOM 531 N ASP A 40 11.301 -1.184 2.738 1.00 0.00 N ATOM 532 CA ASP A 40 10.567 0.018 3.077 1.00 0.00 C ATOM 533 C ASP A 40 9.714 0.452 1.893 1.00 0.00 C ATOM 534 O ASP A 40 10.244 0.852 0.859 1.00 0.00 O ATOM 535 CB ASP A 40 11.548 1.119 3.470 1.00 0.00 C ATOM 536 CG ASP A 40 11.531 1.352 4.974 1.00 0.00 C ATOM 537 OD1 ASP A 40 10.444 1.701 5.482 1.00 0.00 O ATOM 538 OD2 ASP A 40 12.606 1.176 5.588 1.00 0.00 O ATOM 0 H ASP A 40 12.305 -1.126 2.910 1.00 0.00 H new ATOM 0 HA ASP A 40 9.907 -0.180 3.922 1.00 0.00 H new ATOM 0 HB2 ASP A 40 12.554 0.845 3.152 1.00 0.00 H new ATOM 0 HB3 ASP A 40 11.290 2.043 2.952 1.00 0.00 H new ATOM 543 N ARG A 41 8.391 0.372 2.047 1.00 0.00 N ATOM 544 CA ARG A 41 7.474 0.755 0.992 1.00 0.00 C ATOM 545 C ARG A 41 7.667 -0.154 -0.213 1.00 0.00 C ATOM 546 O ARG A 41 7.616 0.305 -1.352 1.00 0.00 O ATOM 547 CB ARG A 41 7.715 2.213 0.614 1.00 0.00 C ATOM 548 CG ARG A 41 7.600 3.087 1.860 1.00 0.00 C ATOM 549 CD ARG A 41 8.353 4.396 1.635 1.00 0.00 C ATOM 550 NE ARG A 41 7.775 5.149 0.522 1.00 0.00 N ATOM 551 CZ ARG A 41 8.225 6.356 0.151 1.00 0.00 C ATOM 552 NH1 ARG A 41 9.248 6.920 0.808 1.00 0.00 N ATOM 553 NH2 ARG A 41 7.653 6.998 -0.877 1.00 0.00 N ATOM 0 H ARG A 41 7.937 0.043 2.899 1.00 0.00 H new ATOM 0 HA ARG A 41 6.447 0.650 1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.703 2.326 0.168 1.00 0.00 H new ATOM 0 HB3 ARG A 41 6.989 2.531 -0.134 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.552 3.291 2.079 1.00 0.00 H new ATOM 0 HG3 ARG A 41 8.010 2.563 2.724 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.320 4.999 2.542 1.00 0.00 H new ATOM 0 HD3 ARG A 41 9.403 4.185 1.430 1.00 0.00 H new ATOM 0 HE ARG A 41 6.997 4.738 0.006 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.684 6.431 1.590 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.591 7.838 0.526 1.00 0.00 H new ATOM 0 HH21 ARG A 41 6.875 6.568 -1.377 1.00 0.00 H new ATOM 0 HH22 ARG A 41 7.996 7.916 -1.159 1.00 0.00 H new ATOM 567 N CYS A 42 7.889 -1.446 0.040 1.00 0.00 N ATOM 568 CA CYS A 42 8.087 -2.414 -1.019 1.00 0.00 C ATOM 569 C CYS A 42 8.950 -1.803 -2.114 1.00 0.00 C ATOM 570 O CYS A 42 8.559 -1.791 -3.279 1.00 0.00 O ATOM 571 CB CYS A 42 6.733 -2.846 -1.574 1.00 0.00 C ATOM 572 SG CYS A 42 5.619 -3.187 -0.188 1.00 0.00 S ATOM 0 H CYS A 42 7.935 -1.839 0.980 1.00 0.00 H new ATOM 0 HA CYS A 42 8.598 -3.293 -0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.318 -2.063 -2.209 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.845 -3.734 -2.196 1.00 0.00 H new ATOM 577 N GLU A 43 10.126 -1.294 -1.739 1.00 0.00 N ATOM 578 CA GLU A 43 11.033 -0.687 -2.693 1.00 0.00 C ATOM 579 C GLU A 43 12.014 -1.728 -3.212 1.00 0.00 C ATOM 580 O GLU A 43 12.598 -1.559 -4.280 1.00 0.00 O ATOM 581 CB GLU A 43 11.773 0.468 -2.024 1.00 0.00 C ATOM 582 CG GLU A 43 13.108 -0.031 -1.480 1.00 0.00 C ATOM 583 CD GLU A 43 12.897 -1.112 -0.429 1.00 0.00 C ATOM 584 OE1 GLU A 43 11.758 -1.192 0.082 1.00 0.00 O ATOM 585 OE2 GLU A 43 13.877 -1.837 -0.155 1.00 0.00 O ATOM 0 H GLU A 43 10.465 -1.294 -0.777 1.00 0.00 H new ATOM 0 HA GLU A 43 10.468 -0.299 -3.540 1.00 0.00 H new ATOM 0 HB2 GLU A 43 11.938 1.272 -2.741 1.00 0.00 H new ATOM 0 HB3 GLU A 43 11.170 0.881 -1.215 1.00 0.00 H new ATOM 0 HG2 GLU A 43 13.713 -0.425 -2.296 1.00 0.00 H new ATOM 0 HG3 GLU A 43 13.662 0.801 -1.045 1.00 0.00 H new ATOM 592 N HIS A 44 12.194 -2.811 -2.451 1.00 0.00 N ATOM 593 CA HIS A 44 13.103 -3.871 -2.838 1.00 0.00 C ATOM 594 C HIS A 44 12.448 -4.761 -3.886 1.00 0.00 C ATOM 595 O HIS A 44 11.727 -5.697 -3.547 1.00 0.00 O ATOM 596 CB HIS A 44 13.489 -4.683 -1.605 1.00 0.00 C ATOM 597 CG HIS A 44 14.665 -5.588 -1.851 1.00 0.00 C ATOM 598 ND1 HIS A 44 15.378 -5.691 -3.024 1.00 0.00 N ATOM 599 CD2 HIS A 44 15.216 -6.458 -0.950 1.00 0.00 C ATOM 600 CE1 HIS A 44 16.343 -6.608 -2.826 1.00 0.00 C ATOM 601 NE2 HIS A 44 16.285 -7.104 -1.578 1.00 0.00 N ATOM 0 H HIS A 44 11.717 -2.969 -1.563 1.00 0.00 H new ATOM 0 HA HIS A 44 14.005 -3.439 -3.272 1.00 0.00 H new ATOM 0 HB2 HIS A 44 13.724 -4.003 -0.786 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.635 -5.282 -1.287 1.00 0.00 H new ATOM 0 HD2 HIS A 44 14.884 -6.617 0.065 1.00 0.00 H new ATOM 0 HE1 HIS A 44 17.067 -6.905 -3.570 1.00 0.00 H new ATOM 0 HE2 HIS A 44 16.898 -7.810 -1.171 1.00 0.00 H new ATOM 609 N ALA A 45 12.702 -4.465 -5.163 1.00 0.00 N ATOM 610 CA ALA A 45 12.137 -5.236 -6.252 1.00 0.00 C ATOM 611 C ALA A 45 12.859 -6.571 -6.367 1.00 0.00 C ATOM 612 O ALA A 45 14.059 -6.610 -6.630 1.00 0.00 O ATOM 613 CB ALA A 45 12.257 -4.443 -7.550 1.00 0.00 C ATOM 0 H ALA A 45 13.298 -3.693 -5.460 1.00 0.00 H new ATOM 0 HA ALA A 45 11.083 -5.431 -6.057 1.00 0.00 H new ATOM 0 HB1 ALA A 45 11.832 -5.022 -8.370 1.00 0.00 H new ATOM 0 HB2 ALA A 45 11.717 -3.501 -7.452 1.00 0.00 H new ATOM 0 HB3 ALA A 45 13.308 -4.239 -7.756 1.00 0.00 H new