USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=12 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 Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0.205 X(o=0.2,f=0) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 171:sc= -2.03! (180deg=-2.14!) USER MOD Single : A 22 HIS : no HD1:sc= -0.302 X(o=-0.3,f=-0.014) USER MOD Single : A 25 SER OG : rot 180:sc= -1.36 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0766 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) 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= -0.0154 X(o=-0.015,f=-0.025) USER MOD ----------------------------------------------------------------- ATOM 94 N SER A 8 -4.421 11.645 -0.650 1.00 0.00 N ATOM 95 CA SER A 8 -3.581 11.910 -1.801 1.00 0.00 C ATOM 96 C SER A 8 -2.542 12.965 -1.449 1.00 0.00 C ATOM 97 O SER A 8 -2.315 13.898 -2.217 1.00 0.00 O ATOM 98 CB SER A 8 -4.449 12.373 -2.967 1.00 0.00 C ATOM 99 OG SER A 8 -3.764 12.149 -4.180 1.00 0.00 O ATOM 0 HA SER A 8 -3.059 10.999 -2.093 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.396 11.833 -2.966 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.686 13.432 -2.860 1.00 0.00 H new ATOM 0 HG SER A 8 -4.321 12.445 -4.930 1.00 0.00 H new ATOM 105 N SER A 9 -1.910 12.816 -0.283 1.00 0.00 N ATOM 106 CA SER A 9 -0.898 13.753 0.162 1.00 0.00 C ATOM 107 C SER A 9 0.319 12.995 0.674 1.00 0.00 C ATOM 108 O SER A 9 1.321 13.602 1.044 1.00 0.00 O ATOM 109 CB SER A 9 -1.479 14.646 1.255 1.00 0.00 C ATOM 110 OG SER A 9 -1.942 13.844 2.319 1.00 0.00 O ATOM 0 H SER A 9 -2.088 12.050 0.366 1.00 0.00 H new ATOM 0 HA SER A 9 -0.585 14.380 -0.673 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.720 15.342 1.613 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.297 15.245 0.854 1.00 0.00 H new ATOM 0 HG SER A 9 -2.314 14.416 3.022 1.00 0.00 H new ATOM 116 N TYR A 10 0.228 11.664 0.694 1.00 0.00 N ATOM 117 CA TYR A 10 1.319 10.832 1.160 1.00 0.00 C ATOM 118 C TYR A 10 2.422 10.792 0.112 1.00 0.00 C ATOM 119 O TYR A 10 3.558 10.434 0.416 1.00 0.00 O ATOM 120 CB TYR A 10 0.798 9.427 1.451 1.00 0.00 C ATOM 121 CG TYR A 10 0.437 9.206 2.900 1.00 0.00 C ATOM 122 CD1 TYR A 10 -0.131 10.245 3.647 1.00 0.00 C ATOM 123 CD2 TYR A 10 0.670 7.961 3.497 1.00 0.00 C ATOM 124 CE1 TYR A 10 -0.466 10.040 4.990 1.00 0.00 C ATOM 125 CE2 TYR A 10 0.335 7.756 4.841 1.00 0.00 C ATOM 126 CZ TYR A 10 -0.233 8.795 5.588 1.00 0.00 C ATOM 127 OH TYR A 10 -0.560 8.595 6.897 1.00 0.00 O ATOM 0 H TYR A 10 -0.596 11.146 0.390 1.00 0.00 H new ATOM 0 HA TYR A 10 1.733 11.249 2.078 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.080 9.239 0.833 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.555 8.700 1.159 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.311 11.205 3.186 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.108 7.159 2.921 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.904 10.842 5.566 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.515 6.796 5.302 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.334 7.677 7.154 1.00 0.00 H new ATOM 137 N ASP A 11 2.085 11.161 -1.125 1.00 0.00 N ATOM 138 CA ASP A 11 3.045 11.165 -2.210 1.00 0.00 C ATOM 139 C ASP A 11 3.276 9.742 -2.699 1.00 0.00 C ATOM 140 O ASP A 11 4.375 9.208 -2.567 1.00 0.00 O ATOM 141 CB ASP A 11 4.352 11.790 -1.730 1.00 0.00 C ATOM 142 CG ASP A 11 5.146 12.355 -2.899 1.00 0.00 C ATOM 143 OD1 ASP A 11 4.533 13.098 -3.695 1.00 0.00 O ATOM 144 OD2 ASP A 11 6.352 12.034 -2.974 1.00 0.00 O ATOM 0 H ASP A 11 1.148 11.461 -1.393 1.00 0.00 H new ATOM 0 HA ASP A 11 2.658 11.756 -3.040 1.00 0.00 H new ATOM 0 HB2 ASP A 11 4.139 12.583 -1.013 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.948 11.041 -1.209 1.00 0.00 H new ATOM 149 N GLY A 12 2.234 9.127 -3.265 1.00 0.00 N ATOM 150 CA GLY A 12 2.333 7.771 -3.768 1.00 0.00 C ATOM 151 C GLY A 12 3.222 6.935 -2.859 1.00 0.00 C ATOM 152 O GLY A 12 4.273 6.457 -3.280 1.00 0.00 O ATOM 0 H GLY A 12 1.315 9.554 -3.382 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.340 7.325 -3.828 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.740 7.780 -4.779 1.00 0.00 H new ATOM 156 N TYR A 13 2.797 6.759 -1.605 1.00 0.00 N ATOM 157 CA TYR A 13 3.555 5.985 -0.644 1.00 0.00 C ATOM 158 C TYR A 13 3.835 4.597 -1.204 1.00 0.00 C ATOM 159 O TYR A 13 4.987 4.248 -1.452 1.00 0.00 O ATOM 160 CB TYR A 13 2.772 5.892 0.663 1.00 0.00 C ATOM 161 CG TYR A 13 3.571 5.310 1.804 1.00 0.00 C ATOM 162 CD1 TYR A 13 4.740 5.948 2.238 1.00 0.00 C ATOM 163 CD2 TYR A 13 3.144 4.133 2.429 1.00 0.00 C ATOM 164 CE1 TYR A 13 5.481 5.408 3.296 1.00 0.00 C ATOM 165 CE2 TYR A 13 3.885 3.593 3.487 1.00 0.00 C ATOM 166 CZ TYR A 13 5.053 4.230 3.921 1.00 0.00 C ATOM 167 OH TYR A 13 5.775 3.704 4.951 1.00 0.00 O ATOM 0 H TYR A 13 1.928 7.148 -1.240 1.00 0.00 H new ATOM 0 HA TYR A 13 4.509 6.475 -0.448 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.427 6.888 0.942 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.884 5.280 0.503 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.070 6.857 1.756 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.242 3.641 2.095 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.383 5.900 3.630 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.555 2.684 3.968 1.00 0.00 H new ATOM 0 HH TYR A 13 5.339 2.887 5.272 1.00 0.00 H new ATOM 177 N CYS A 14 2.777 3.808 -1.402 1.00 0.00 N ATOM 178 CA CYS A 14 2.909 2.465 -1.931 1.00 0.00 C ATOM 179 C CYS A 14 3.439 2.529 -3.356 1.00 0.00 C ATOM 180 O CYS A 14 2.882 3.234 -4.195 1.00 0.00 O ATOM 181 CB CYS A 14 1.553 1.766 -1.888 1.00 0.00 C ATOM 182 SG CYS A 14 0.617 2.402 -0.475 1.00 0.00 S ATOM 0 H CYS A 14 1.817 4.086 -1.200 1.00 0.00 H new ATOM 0 HA CYS A 14 3.613 1.895 -1.325 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.007 1.944 -2.814 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.686 0.688 -1.799 1.00 0.00 H new ATOM 187 N LEU A 15 4.517 1.790 -3.631 1.00 0.00 N ATOM 188 CA LEU A 15 5.114 1.768 -4.951 1.00 0.00 C ATOM 189 C LEU A 15 5.048 0.359 -5.524 1.00 0.00 C ATOM 190 O LEU A 15 4.718 -0.588 -4.814 1.00 0.00 O ATOM 191 CB LEU A 15 6.559 2.248 -4.864 1.00 0.00 C ATOM 192 CG LEU A 15 6.696 3.241 -3.713 1.00 0.00 C ATOM 193 CD1 LEU A 15 8.165 3.367 -3.321 1.00 0.00 C ATOM 194 CD2 LEU A 15 6.168 4.604 -4.153 1.00 0.00 C ATOM 0 H LEU A 15 4.990 1.199 -2.947 1.00 0.00 H new ATOM 0 HA LEU A 15 4.563 2.435 -5.614 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.226 1.400 -4.709 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.854 2.719 -5.802 1.00 0.00 H new ATOM 0 HG LEU A 15 6.121 2.887 -2.857 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.263 4.076 -2.499 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.543 2.394 -3.007 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.741 3.721 -4.176 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.265 5.314 -3.332 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.743 4.958 -5.009 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.118 4.515 -4.433 1.00 0.00 H new ATOM 206 N ASN A 16 5.363 0.223 -6.814 1.00 0.00 N ATOM 207 CA ASN A 16 5.339 -1.067 -7.473 1.00 0.00 C ATOM 208 C ASN A 16 4.065 -1.814 -7.106 1.00 0.00 C ATOM 209 O ASN A 16 4.052 -2.605 -6.166 1.00 0.00 O ATOM 210 CB ASN A 16 6.572 -1.868 -7.065 1.00 0.00 C ATOM 211 CG ASN A 16 7.839 -1.239 -7.625 1.00 0.00 C ATOM 212 OD1 ASN A 16 8.015 -1.170 -8.839 1.00 0.00 O ATOM 213 ND2 ASN A 16 8.722 -0.778 -6.736 1.00 0.00 N ATOM 0 H ASN A 16 5.637 0.998 -7.417 1.00 0.00 H new ATOM 0 HA ASN A 16 5.353 -0.926 -8.554 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.635 -1.917 -5.978 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.480 -2.893 -7.425 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.589 -0.345 -7.055 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.530 -0.859 -5.737 1.00 0.00 H new ATOM 220 N GLY A 17 2.988 -1.559 -7.853 1.00 0.00 N ATOM 221 CA GLY A 17 1.717 -2.208 -7.602 1.00 0.00 C ATOM 222 C GLY A 17 1.294 -1.998 -6.154 1.00 0.00 C ATOM 223 O GLY A 17 1.153 -2.957 -5.398 1.00 0.00 O ATOM 0 H GLY A 17 2.980 -0.905 -8.636 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.957 -1.806 -8.272 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.797 -3.274 -7.814 1.00 0.00 H new ATOM 227 N GLY A 18 1.093 -0.736 -5.769 1.00 0.00 N ATOM 228 CA GLY A 18 0.689 -0.409 -4.416 1.00 0.00 C ATOM 229 C GLY A 18 -0.773 0.013 -4.389 1.00 0.00 C ATOM 230 O GLY A 18 -1.095 1.168 -4.660 1.00 0.00 O ATOM 0 H GLY A 18 1.206 0.071 -6.382 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.838 -1.271 -3.766 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.314 0.395 -4.027 1.00 0.00 H new ATOM 234 N VAL A 19 -1.660 -0.930 -4.060 1.00 0.00 N ATOM 235 CA VAL A 19 -3.081 -0.655 -3.999 1.00 0.00 C ATOM 236 C VAL A 19 -3.479 -0.320 -2.569 1.00 0.00 C ATOM 237 O VAL A 19 -3.474 -1.190 -1.702 1.00 0.00 O ATOM 238 CB VAL A 19 -3.855 -1.869 -4.506 1.00 0.00 C ATOM 239 CG1 VAL A 19 -5.311 -1.767 -4.060 1.00 0.00 C ATOM 240 CG2 VAL A 19 -3.792 -1.912 -6.030 1.00 0.00 C ATOM 0 H VAL A 19 -1.408 -1.892 -3.832 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.318 0.200 -4.631 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.413 -2.778 -4.098 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.864 -2.634 -4.422 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.357 -1.736 -2.971 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.754 -0.858 -4.468 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.345 -2.779 -6.393 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.234 -1.003 -6.438 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.752 -1.985 -6.349 1.00 0.00 H new ATOM 250 N CYS A 20 -3.826 0.946 -2.326 1.00 0.00 N ATOM 251 CA CYS A 20 -4.227 1.393 -1.007 1.00 0.00 C ATOM 252 C CYS A 20 -5.444 0.603 -0.549 1.00 0.00 C ATOM 253 O CYS A 20 -6.383 0.408 -1.317 1.00 0.00 O ATOM 254 CB CYS A 20 -4.535 2.888 -1.049 1.00 0.00 C ATOM 255 SG CYS A 20 -4.304 3.575 0.610 1.00 0.00 S ATOM 0 H CYS A 20 -3.834 1.678 -3.037 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.418 1.224 -0.296 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.879 3.389 -1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.558 3.054 -1.388 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.560 4.849 0.592 1.00 0.00 H new ATOM 260 N MET A 21 -5.428 0.148 0.706 1.00 0.00 N ATOM 261 CA MET A 21 -6.529 -0.618 1.254 1.00 0.00 C ATOM 262 C MET A 21 -6.790 -0.195 2.693 1.00 0.00 C ATOM 263 O MET A 21 -5.999 -0.494 3.585 1.00 0.00 O ATOM 264 CB MET A 21 -6.199 -2.106 1.180 1.00 0.00 C ATOM 265 CG MET A 21 -7.493 -2.914 1.142 1.00 0.00 C ATOM 266 SD MET A 21 -8.533 -2.566 -0.298 1.00 0.00 S ATOM 267 CE MET A 21 -7.356 -2.972 -1.611 1.00 0.00 C ATOM 0 H MET A 21 -4.658 0.302 1.357 1.00 0.00 H new ATOM 0 HA MET A 21 -7.431 -0.429 0.673 1.00 0.00 H new ATOM 0 HB2 MET A 21 -5.602 -2.313 0.292 1.00 0.00 H new ATOM 0 HB3 MET A 21 -5.600 -2.400 2.042 1.00 0.00 H new ATOM 0 HG2 MET A 21 -7.247 -3.976 1.152 1.00 0.00 H new ATOM 0 HG3 MET A 21 -8.064 -2.710 2.048 1.00 0.00 H new ATOM 0 HE1 MET A 21 -7.869 -2.971 -2.573 1.00 0.00 H new ATOM 0 HE2 MET A 21 -6.557 -2.231 -1.625 1.00 0.00 H new ATOM 0 HE3 MET A 21 -6.932 -3.959 -1.427 1.00 0.00 H new ATOM 277 N HIS A 22 -7.905 0.504 2.917 1.00 0.00 N ATOM 278 CA HIS A 22 -8.262 0.964 4.244 1.00 0.00 C ATOM 279 C HIS A 22 -8.995 -0.138 4.997 1.00 0.00 C ATOM 280 O HIS A 22 -10.097 -0.526 4.615 1.00 0.00 O ATOM 281 CB HIS A 22 -9.132 2.213 4.131 1.00 0.00 C ATOM 282 CG HIS A 22 -9.988 2.435 5.347 1.00 0.00 C ATOM 283 ND1 HIS A 22 -11.348 2.650 5.353 1.00 0.00 N ATOM 284 CD2 HIS A 22 -9.556 2.459 6.646 1.00 0.00 C ATOM 285 CE1 HIS A 22 -11.723 2.801 6.637 1.00 0.00 C ATOM 286 NE2 HIS A 22 -10.667 2.693 7.461 1.00 0.00 N ATOM 0 H HIS A 22 -8.572 0.760 2.189 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.358 1.214 4.800 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.494 3.083 3.977 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.771 2.127 3.252 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -8.539 2.322 6.981 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -12.737 2.984 6.961 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -10.675 2.767 8.478 1.00 0.00 H new ATOM 294 N ILE A 23 -8.379 -0.640 6.069 1.00 0.00 N ATOM 295 CA ILE A 23 -8.972 -1.691 6.872 1.00 0.00 C ATOM 296 C ILE A 23 -9.820 -1.078 7.977 1.00 0.00 C ATOM 297 O ILE A 23 -9.307 -0.352 8.826 1.00 0.00 O ATOM 298 CB ILE A 23 -7.869 -2.567 7.458 1.00 0.00 C ATOM 299 CG1 ILE A 23 -7.040 -3.167 6.326 1.00 0.00 C ATOM 300 CG2 ILE A 23 -8.494 -3.689 8.281 1.00 0.00 C ATOM 301 CD1 ILE A 23 -6.146 -4.272 6.881 1.00 0.00 C ATOM 0 H ILE A 23 -7.465 -0.328 6.396 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.616 -2.311 6.249 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.226 -1.962 8.098 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.696 -3.569 5.554 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.432 -2.394 5.857 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.706 -4.315 8.700 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.086 -3.261 9.090 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.137 -4.294 7.642 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.554 -4.701 6.073 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.481 -3.856 7.637 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.764 -5.049 7.330 1.00 0.00 H new ATOM 313 N GLU A 24 -11.123 -1.371 7.966 1.00 0.00 N ATOM 314 CA GLU A 24 -12.031 -0.848 8.967 1.00 0.00 C ATOM 315 C GLU A 24 -11.755 -1.505 10.312 1.00 0.00 C ATOM 316 O GLU A 24 -11.861 -0.862 11.354 1.00 0.00 O ATOM 317 CB GLU A 24 -13.470 -1.100 8.527 1.00 0.00 C ATOM 318 CG GLU A 24 -14.404 -0.154 9.277 1.00 0.00 C ATOM 319 CD GLU A 24 -14.181 1.287 8.842 1.00 0.00 C ATOM 320 OE1 GLU A 24 -14.845 1.694 7.864 1.00 0.00 O ATOM 321 OE2 GLU A 24 -13.351 1.956 9.495 1.00 0.00 O ATOM 0 H GLU A 24 -11.565 -1.970 7.269 1.00 0.00 H new ATOM 0 HA GLU A 24 -11.879 0.226 9.074 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -13.565 -0.946 7.452 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.747 -2.135 8.726 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -15.440 -0.438 9.093 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -14.235 -0.245 10.350 1.00 0.00 H new ATOM 328 N SER A 25 -11.399 -2.792 10.286 1.00 0.00 N ATOM 329 CA SER A 25 -11.109 -3.528 11.500 1.00 0.00 C ATOM 330 C SER A 25 -9.892 -2.927 12.190 1.00 0.00 C ATOM 331 O SER A 25 -10.031 -2.117 13.104 1.00 0.00 O ATOM 332 CB SER A 25 -10.866 -4.995 11.158 1.00 0.00 C ATOM 333 OG SER A 25 -9.850 -5.089 10.185 1.00 0.00 O ATOM 0 H SER A 25 -11.307 -3.339 9.430 1.00 0.00 H new ATOM 0 HA SER A 25 -11.957 -3.462 12.181 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.578 -5.545 12.054 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.784 -5.450 10.786 1.00 0.00 H new ATOM 0 HG SER A 25 -9.693 -6.031 9.966 1.00 0.00 H new ATOM 339 N LEU A 26 -8.697 -3.326 11.749 1.00 0.00 N ATOM 340 CA LEU A 26 -7.464 -2.826 12.323 1.00 0.00 C ATOM 341 C LEU A 26 -7.566 -1.323 12.538 1.00 0.00 C ATOM 342 O LEU A 26 -6.925 -0.776 13.433 1.00 0.00 O ATOM 343 CB LEU A 26 -6.299 -3.161 11.395 1.00 0.00 C ATOM 344 CG LEU A 26 -5.610 -4.432 11.883 1.00 0.00 C ATOM 345 CD1 LEU A 26 -5.056 -4.204 13.286 1.00 0.00 C ATOM 346 CD2 LEU A 26 -6.618 -5.577 11.913 1.00 0.00 C ATOM 0 H LEU A 26 -8.566 -3.997 10.992 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.291 -3.300 13.289 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.660 -3.298 10.376 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.588 -2.335 11.373 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.793 -4.685 11.207 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.564 -5.112 13.635 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.336 -3.386 13.264 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.872 -3.951 13.963 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.127 -6.485 12.261 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.435 -5.325 12.589 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.013 -5.740 10.910 1.00 0.00 H new ATOM 358 N ASP A 27 -8.377 -0.655 11.715 1.00 0.00 N ATOM 359 CA ASP A 27 -8.559 0.779 11.818 1.00 0.00 C ATOM 360 C ASP A 27 -7.258 1.490 11.471 1.00 0.00 C ATOM 361 O ASP A 27 -6.863 2.432 12.153 1.00 0.00 O ATOM 362 CB ASP A 27 -9.007 1.134 13.233 1.00 0.00 C ATOM 363 CG ASP A 27 -10.498 1.438 13.270 1.00 0.00 C ATOM 364 OD1 ASP A 27 -10.846 2.605 12.991 1.00 0.00 O ATOM 365 OD2 ASP A 27 -11.262 0.497 13.578 1.00 0.00 O ATOM 0 H ASP A 27 -8.917 -1.094 10.969 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.327 1.103 11.115 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.783 0.308 13.908 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -8.447 1.998 13.590 1.00 0.00 H new ATOM 370 N SER A 28 -6.593 1.035 10.406 1.00 0.00 N ATOM 371 CA SER A 28 -5.343 1.629 9.976 1.00 0.00 C ATOM 372 C SER A 28 -5.275 1.644 8.455 1.00 0.00 C ATOM 373 O SER A 28 -6.233 1.266 7.784 1.00 0.00 O ATOM 374 CB SER A 28 -4.177 0.838 10.562 1.00 0.00 C ATOM 375 OG SER A 28 -3.000 1.612 10.486 1.00 0.00 O ATOM 0 H SER A 28 -6.908 0.254 9.830 1.00 0.00 H new ATOM 0 HA SER A 28 -5.283 2.657 10.332 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.386 0.575 11.599 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.047 -0.097 10.016 1.00 0.00 H new ATOM 0 HG SER A 28 -2.251 1.106 10.864 1.00 0.00 H new ATOM 381 N TYR A 29 -4.137 2.082 7.913 1.00 0.00 N ATOM 382 CA TYR A 29 -3.950 2.144 6.477 1.00 0.00 C ATOM 383 C TYR A 29 -2.828 1.204 6.061 1.00 0.00 C ATOM 384 O TYR A 29 -1.719 1.286 6.584 1.00 0.00 O ATOM 385 CB TYR A 29 -3.633 3.580 6.069 1.00 0.00 C ATOM 386 CG TYR A 29 -4.664 4.580 6.532 1.00 0.00 C ATOM 387 CD1 TYR A 29 -5.869 4.718 5.832 1.00 0.00 C ATOM 388 CD2 TYR A 29 -4.416 5.370 7.661 1.00 0.00 C ATOM 389 CE1 TYR A 29 -6.826 5.645 6.262 1.00 0.00 C ATOM 390 CE2 TYR A 29 -5.373 6.298 8.090 1.00 0.00 C ATOM 391 CZ TYR A 29 -6.578 6.435 7.391 1.00 0.00 C ATOM 392 OH TYR A 29 -7.510 7.339 7.809 1.00 0.00 O ATOM 0 H TYR A 29 -3.333 2.398 8.456 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.864 1.830 5.973 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.661 3.858 6.475 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.551 3.631 4.983 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -6.060 4.109 4.961 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.487 5.264 8.201 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -7.756 5.751 5.723 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.181 6.908 8.960 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.181 7.803 8.607 1.00 0.00 H new ATOM 402 N THR A 30 -3.119 0.307 5.115 1.00 0.00 N ATOM 403 CA THR A 30 -2.133 -0.640 4.636 1.00 0.00 C ATOM 404 C THR A 30 -2.171 -0.703 3.116 1.00 0.00 C ATOM 405 O THR A 30 -3.140 -0.270 2.497 1.00 0.00 O ATOM 406 CB THR A 30 -2.413 -2.013 5.241 1.00 0.00 C ATOM 407 OG1 THR A 30 -3.466 -2.631 4.536 1.00 0.00 O ATOM 408 CG2 THR A 30 -2.806 -1.853 6.706 1.00 0.00 C ATOM 0 H THR A 30 -4.033 0.224 4.671 1.00 0.00 H new ATOM 0 HA THR A 30 -1.137 -0.318 4.940 1.00 0.00 H new ATOM 0 HB THR A 30 -1.517 -2.630 5.171 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.645 -3.513 4.923 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.006 -2.833 7.138 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.992 -1.375 7.251 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.701 -1.236 6.777 1.00 0.00 H new ATOM 416 N CYS A 31 -1.109 -1.246 2.516 1.00 0.00 N ATOM 417 CA CYS A 31 -1.020 -1.368 1.074 1.00 0.00 C ATOM 418 C CYS A 31 -0.650 -2.797 0.705 1.00 0.00 C ATOM 419 O CYS A 31 0.090 -3.455 1.433 1.00 0.00 O ATOM 420 CB CYS A 31 0.021 -0.385 0.545 1.00 0.00 C ATOM 421 SG CYS A 31 -0.837 1.036 -0.179 1.00 0.00 S ATOM 0 H CYS A 31 -0.298 -1.608 3.018 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.983 -1.133 0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.677 -0.059 1.352 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.651 -0.867 -0.203 1.00 0.00 H new ATOM 426 N ASN A 32 -1.167 -3.278 -0.428 1.00 0.00 N ATOM 427 CA ASN A 32 -0.887 -4.625 -0.883 1.00 0.00 C ATOM 428 C ASN A 32 0.249 -4.604 -1.897 1.00 0.00 C ATOM 429 O ASN A 32 0.230 -3.815 -2.839 1.00 0.00 O ATOM 430 CB ASN A 32 -2.148 -5.226 -1.497 1.00 0.00 C ATOM 431 CG ASN A 32 -2.299 -6.688 -1.105 1.00 0.00 C ATOM 432 OD1 ASN A 32 -1.831 -7.575 -1.816 1.00 0.00 O ATOM 433 ND2 ASN A 32 -2.955 -6.939 0.030 1.00 0.00 N ATOM 0 H ASN A 32 -1.783 -2.746 -1.043 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.580 -5.241 -0.038 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.022 -4.665 -1.166 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -2.106 -5.139 -2.583 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.086 -7.901 0.341 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.325 -6.168 0.586 1.00 0.00 H new ATOM 440 N CYS A 33 1.240 -5.477 -1.700 1.00 0.00 N ATOM 441 CA CYS A 33 2.378 -5.561 -2.593 1.00 0.00 C ATOM 442 C CYS A 33 2.445 -6.953 -3.204 1.00 0.00 C ATOM 443 O CYS A 33 1.886 -7.900 -2.654 1.00 0.00 O ATOM 444 CB CYS A 33 3.655 -5.247 -1.818 1.00 0.00 C ATOM 445 SG CYS A 33 3.799 -3.451 -1.639 1.00 0.00 S ATOM 0 H CYS A 33 1.269 -6.136 -0.922 1.00 0.00 H new ATOM 0 HA CYS A 33 2.272 -4.835 -3.399 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.629 -5.723 -0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.523 -5.645 -2.343 1.00 0.00 H new ATOM 450 N VAL A 34 3.131 -7.077 -4.343 1.00 0.00 N ATOM 451 CA VAL A 34 3.265 -8.351 -5.020 1.00 0.00 C ATOM 452 C VAL A 34 4.479 -9.095 -4.481 1.00 0.00 C ATOM 453 O VAL A 34 5.271 -8.532 -3.728 1.00 0.00 O ATOM 454 CB VAL A 34 3.398 -8.117 -6.522 1.00 0.00 C ATOM 455 CG1 VAL A 34 2.783 -9.292 -7.277 1.00 0.00 C ATOM 456 CG2 VAL A 34 2.670 -6.831 -6.902 1.00 0.00 C ATOM 0 H VAL A 34 3.601 -6.302 -4.810 1.00 0.00 H new ATOM 0 HA VAL A 34 2.379 -8.959 -4.838 1.00 0.00 H new ATOM 0 HB VAL A 34 4.452 -8.029 -6.784 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.878 -9.125 -8.350 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.303 -10.211 -7.006 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.729 -9.381 -7.016 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.764 -6.663 -7.975 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.616 -6.919 -6.640 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.109 -5.991 -6.363 1.00 0.00 H new ATOM 466 N ILE A 35 4.623 -10.365 -4.868 1.00 0.00 N ATOM 467 CA ILE A 35 5.738 -11.179 -4.425 1.00 0.00 C ATOM 468 C ILE A 35 7.019 -10.706 -5.097 1.00 0.00 C ATOM 469 O ILE A 35 7.036 -10.455 -6.300 1.00 0.00 O ATOM 470 CB ILE A 35 5.460 -12.642 -4.756 1.00 0.00 C ATOM 471 CG1 ILE A 35 4.251 -13.124 -3.960 1.00 0.00 C ATOM 472 CG2 ILE A 35 6.679 -13.486 -4.391 1.00 0.00 C ATOM 473 CD1 ILE A 35 4.367 -12.642 -2.517 1.00 0.00 C ATOM 0 H ILE A 35 3.974 -10.846 -5.490 1.00 0.00 H new ATOM 0 HA ILE A 35 5.861 -11.082 -3.346 1.00 0.00 H new ATOM 0 HB ILE A 35 5.255 -12.740 -5.822 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.332 -12.745 -4.408 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.194 -14.212 -3.988 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.481 -14.532 -4.627 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.543 -13.142 -4.960 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.884 -13.387 -3.325 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.503 -12.986 -1.948 1.00 0.00 H new ATOM 0 HD12 ILE A 35 5.278 -13.042 -2.072 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.403 -11.553 -2.499 1.00 0.00 H new ATOM 485 N GLY A 36 8.095 -10.585 -4.317 1.00 0.00 N ATOM 486 CA GLY A 36 9.372 -10.144 -4.843 1.00 0.00 C ATOM 487 C GLY A 36 9.768 -8.814 -4.218 1.00 0.00 C ATOM 488 O GLY A 36 10.952 -8.523 -4.066 1.00 0.00 O ATOM 0 H GLY A 36 8.099 -10.789 -3.318 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.137 -10.893 -4.636 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.311 -10.041 -5.926 1.00 0.00 H new ATOM 492 N TYR A 37 8.770 -8.004 -3.856 1.00 0.00 N ATOM 493 CA TYR A 37 9.018 -6.710 -3.253 1.00 0.00 C ATOM 494 C TYR A 37 8.823 -6.797 -1.746 1.00 0.00 C ATOM 495 O TYR A 37 7.881 -7.430 -1.275 1.00 0.00 O ATOM 496 CB TYR A 37 8.074 -5.677 -3.861 1.00 0.00 C ATOM 497 CG TYR A 37 8.277 -5.475 -5.344 1.00 0.00 C ATOM 498 CD1 TYR A 37 9.268 -4.599 -5.801 1.00 0.00 C ATOM 499 CD2 TYR A 37 7.473 -6.163 -6.261 1.00 0.00 C ATOM 500 CE1 TYR A 37 9.456 -4.411 -7.176 1.00 0.00 C ATOM 501 CE2 TYR A 37 7.661 -5.975 -7.635 1.00 0.00 C ATOM 502 CZ TYR A 37 8.653 -5.099 -8.093 1.00 0.00 C ATOM 503 OH TYR A 37 8.835 -4.915 -9.432 1.00 0.00 O ATOM 0 H TYR A 37 7.783 -8.231 -3.974 1.00 0.00 H new ATOM 0 HA TYR A 37 10.046 -6.404 -3.449 1.00 0.00 H new ATOM 0 HB2 TYR A 37 7.045 -5.987 -3.682 1.00 0.00 H new ATOM 0 HB3 TYR A 37 8.213 -4.724 -3.350 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.888 -4.068 -5.094 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.708 -6.839 -5.908 1.00 0.00 H new ATOM 0 HE1 TYR A 37 10.221 -3.735 -7.529 1.00 0.00 H new ATOM 0 HE2 TYR A 37 7.041 -6.506 -8.342 1.00 0.00 H new ATOM 0 HH TYR A 37 8.196 -5.468 -9.928 1.00 0.00 H new ATOM 513 N SER A 38 9.719 -6.159 -0.989 1.00 0.00 N ATOM 514 CA SER A 38 9.641 -6.167 0.458 1.00 0.00 C ATOM 515 C SER A 38 10.278 -4.903 1.017 1.00 0.00 C ATOM 516 O SER A 38 9.854 -4.394 2.052 1.00 0.00 O ATOM 517 CB SER A 38 10.342 -7.410 0.998 1.00 0.00 C ATOM 518 OG SER A 38 11.515 -7.649 0.252 1.00 0.00 O ATOM 0 H SER A 38 10.507 -5.631 -1.364 1.00 0.00 H new ATOM 0 HA SER A 38 8.597 -6.191 0.769 1.00 0.00 H new ATOM 0 HB2 SER A 38 10.589 -7.273 2.051 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.677 -8.271 0.936 1.00 0.00 H new ATOM 0 HG SER A 38 11.967 -8.446 0.599 1.00 0.00 H new ATOM 524 N GLY A 39 11.301 -4.394 0.326 1.00 0.00 N ATOM 525 CA GLY A 39 11.989 -3.194 0.758 1.00 0.00 C ATOM 526 C GLY A 39 10.983 -2.147 1.218 1.00 0.00 C ATOM 527 O GLY A 39 9.814 -2.195 0.842 1.00 0.00 O ATOM 0 H GLY A 39 11.665 -4.801 -0.535 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.675 -3.432 1.571 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.590 -2.797 -0.060 1.00 0.00 H new ATOM 531 N ASP A 40 11.443 -1.198 2.036 1.00 0.00 N ATOM 532 CA ASP A 40 10.586 -0.146 2.546 1.00 0.00 C ATOM 533 C ASP A 40 9.653 0.335 1.444 1.00 0.00 C ATOM 534 O ASP A 40 10.108 0.819 0.410 1.00 0.00 O ATOM 535 CB ASP A 40 11.446 1.002 3.067 1.00 0.00 C ATOM 536 CG ASP A 40 12.626 0.476 3.872 1.00 0.00 C ATOM 537 OD1 ASP A 40 12.364 -0.124 4.937 1.00 0.00 O ATOM 538 OD2 ASP A 40 13.767 0.683 3.407 1.00 0.00 O ATOM 0 H ASP A 40 12.410 -1.144 2.356 1.00 0.00 H new ATOM 0 HA ASP A 40 9.980 -0.529 3.367 1.00 0.00 H new ATOM 0 HB2 ASP A 40 11.809 1.599 2.230 1.00 0.00 H new ATOM 0 HB3 ASP A 40 10.841 1.661 3.690 1.00 0.00 H new ATOM 543 N ARG A 41 8.344 0.202 1.668 1.00 0.00 N ATOM 544 CA ARG A 41 7.355 0.622 0.695 1.00 0.00 C ATOM 545 C ARG A 41 7.528 -0.171 -0.592 1.00 0.00 C ATOM 546 O ARG A 41 7.368 0.370 -1.683 1.00 0.00 O ATOM 547 CB ARG A 41 7.505 2.118 0.432 1.00 0.00 C ATOM 548 CG ARG A 41 7.346 2.884 1.742 1.00 0.00 C ATOM 549 CD ARG A 41 8.041 4.238 1.628 1.00 0.00 C ATOM 550 NE ARG A 41 7.479 5.026 0.532 1.00 0.00 N ATOM 551 CZ ARG A 41 7.966 6.221 0.173 1.00 0.00 C ATOM 552 NH1 ARG A 41 9.014 6.741 0.827 1.00 0.00 N ATOM 553 NH2 ARG A 41 7.407 6.897 -0.840 1.00 0.00 N ATOM 0 H ARG A 41 7.951 -0.196 2.521 1.00 0.00 H new ATOM 0 HA ARG A 41 6.354 0.433 1.083 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.481 2.325 -0.006 1.00 0.00 H new ATOM 0 HB3 ARG A 41 6.756 2.448 -0.288 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.289 3.024 1.968 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.775 2.312 2.565 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.935 4.785 2.565 1.00 0.00 H new ATOM 0 HD3 ARG A 41 9.108 4.090 1.464 1.00 0.00 H new ATOM 0 HE ARG A 41 6.682 4.650 0.019 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.440 6.227 1.598 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.385 7.651 0.554 1.00 0.00 H new ATOM 0 HH21 ARG A 41 6.610 6.502 -1.339 1.00 0.00 H new ATOM 0 HH22 ARG A 41 7.779 7.807 -1.113 1.00 0.00 H new ATOM 567 N CYS A 42 7.856 -1.459 -0.461 1.00 0.00 N ATOM 568 CA CYS A 42 8.049 -2.323 -1.608 1.00 0.00 C ATOM 569 C CYS A 42 8.868 -1.595 -2.664 1.00 0.00 C ATOM 570 O CYS A 42 8.739 -1.877 -3.853 1.00 0.00 O ATOM 571 CB CYS A 42 6.690 -2.738 -2.165 1.00 0.00 C ATOM 572 SG CYS A 42 5.604 -3.175 -0.785 1.00 0.00 S ATOM 0 H CYS A 42 7.992 -1.921 0.438 1.00 0.00 H new ATOM 0 HA CYS A 42 8.591 -3.220 -1.309 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.255 -1.924 -2.745 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.802 -3.586 -2.841 1.00 0.00 H new ATOM 577 N GLU A 43 9.711 -0.656 -2.229 1.00 0.00 N ATOM 578 CA GLU A 43 10.543 0.103 -3.141 1.00 0.00 C ATOM 579 C GLU A 43 11.599 -0.804 -3.757 1.00 0.00 C ATOM 580 O GLU A 43 11.761 -0.838 -4.975 1.00 0.00 O ATOM 581 CB GLU A 43 11.196 1.260 -2.389 1.00 0.00 C ATOM 582 CG GLU A 43 12.194 1.962 -3.304 1.00 0.00 C ATOM 583 CD GLU A 43 13.254 2.693 -2.492 1.00 0.00 C ATOM 584 OE1 GLU A 43 13.806 2.052 -1.572 1.00 0.00 O ATOM 585 OE2 GLU A 43 13.492 3.879 -2.807 1.00 0.00 O ATOM 0 H GLU A 43 9.829 -0.409 -1.247 1.00 0.00 H new ATOM 0 HA GLU A 43 9.929 0.509 -3.945 1.00 0.00 H new ATOM 0 HB2 GLU A 43 10.435 1.965 -2.054 1.00 0.00 H new ATOM 0 HB3 GLU A 43 11.702 0.889 -1.498 1.00 0.00 H new ATOM 0 HG2 GLU A 43 12.671 1.231 -3.958 1.00 0.00 H new ATOM 0 HG3 GLU A 43 11.670 2.670 -3.946 1.00 0.00 H new ATOM 592 N HIS A 44 12.320 -1.542 -2.910 1.00 0.00 N ATOM 593 CA HIS A 44 13.356 -2.442 -3.375 1.00 0.00 C ATOM 594 C HIS A 44 12.727 -3.677 -4.005 1.00 0.00 C ATOM 595 O HIS A 44 11.682 -4.143 -3.557 1.00 0.00 O ATOM 596 CB HIS A 44 14.253 -2.832 -2.204 1.00 0.00 C ATOM 597 CG HIS A 44 15.373 -3.749 -2.611 1.00 0.00 C ATOM 598 ND1 HIS A 44 15.370 -5.123 -2.524 1.00 0.00 N ATOM 599 CD2 HIS A 44 16.579 -3.368 -3.135 1.00 0.00 C ATOM 600 CE1 HIS A 44 16.556 -5.556 -2.989 1.00 0.00 C ATOM 601 NE2 HIS A 44 17.327 -4.525 -3.372 1.00 0.00 N ATOM 0 H HIS A 44 12.198 -1.528 -1.897 1.00 0.00 H new ATOM 0 HA HIS A 44 13.962 -1.942 -4.131 1.00 0.00 H new ATOM 0 HB2 HIS A 44 14.671 -1.931 -1.756 1.00 0.00 H new ATOM 0 HB3 HIS A 44 13.651 -3.319 -1.437 1.00 0.00 H new ATOM 0 HD2 HIS A 44 16.896 -2.354 -3.330 1.00 0.00 H new ATOM 0 HE1 HIS A 44 16.849 -6.594 -3.047 1.00 0.00 H new ATOM 0 HE2 HIS A 44 18.270 -4.576 -3.758 1.00 0.00 H new ATOM 609 N ALA A 45 13.368 -4.206 -5.050 1.00 0.00 N ATOM 610 CA ALA A 45 12.870 -5.381 -5.738 1.00 0.00 C ATOM 611 C ALA A 45 13.756 -6.577 -5.423 1.00 0.00 C ATOM 612 O ALA A 45 14.961 -6.540 -5.661 1.00 0.00 O ATOM 613 CB ALA A 45 12.835 -5.113 -7.240 1.00 0.00 C ATOM 0 H ALA A 45 14.236 -3.831 -5.433 1.00 0.00 H new ATOM 0 HA ALA A 45 11.859 -5.605 -5.399 1.00 0.00 H new ATOM 0 HB1 ALA A 45 12.461 -5.996 -7.758 1.00 0.00 H new ATOM 0 HB2 ALA A 45 12.178 -4.267 -7.443 1.00 0.00 H new ATOM 0 HB3 ALA A 45 13.841 -4.885 -7.592 1.00 0.00 H new