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 118:sc= 0.553 USER MOD Set 1.2: A 29 TYR OH : rot -58:sc= 1.54 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -22:sc= 0.778 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= -2.01 X(o=-2,f=-2.2) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -2! K(o=-2!,f=-0.7) USER MOD Single : A 25 SER OG : rot 180:sc= -1.1 USER MOD Single : A 28 SER OG : rot 180:sc= 0.211 USER MOD Single : A 30 THR OG1 : rot -47:sc= 0.244 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= -0.0151 USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 94 N SER A 8 -5.222 10.537 -0.898 1.00 0.00 N ATOM 95 CA SER A 8 -4.071 10.586 -1.777 1.00 0.00 C ATOM 96 C SER A 8 -3.097 11.651 -1.294 1.00 0.00 C ATOM 97 O SER A 8 -2.486 12.349 -2.100 1.00 0.00 O ATOM 98 CB SER A 8 -4.532 10.881 -3.201 1.00 0.00 C ATOM 99 OG SER A 8 -4.756 9.667 -3.883 1.00 0.00 O ATOM 0 HA SER A 8 -3.560 9.623 -1.766 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.446 11.475 -3.183 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.779 11.471 -3.724 1.00 0.00 H new ATOM 0 HG SER A 8 -5.054 9.856 -4.797 1.00 0.00 H new ATOM 105 N SER A 9 -2.952 11.773 0.027 1.00 0.00 N ATOM 106 CA SER A 9 -2.053 12.748 0.610 1.00 0.00 C ATOM 107 C SER A 9 -0.886 12.039 1.281 1.00 0.00 C ATOM 108 O SER A 9 0.000 12.684 1.838 1.00 0.00 O ATOM 109 CB SER A 9 -2.816 13.604 1.617 1.00 0.00 C ATOM 110 OG SER A 9 -1.947 14.568 2.168 1.00 0.00 O ATOM 0 H SER A 9 -3.452 11.202 0.709 1.00 0.00 H new ATOM 0 HA SER A 9 -1.657 13.396 -0.172 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.658 14.095 1.129 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.227 12.976 2.407 1.00 0.00 H new ATOM 0 HG SER A 9 -1.020 14.267 2.068 1.00 0.00 H new ATOM 116 N TYR A 10 -0.886 10.705 1.227 1.00 0.00 N ATOM 117 CA TYR A 10 0.170 9.916 1.828 1.00 0.00 C ATOM 118 C TYR A 10 1.429 10.004 0.977 1.00 0.00 C ATOM 119 O TYR A 10 2.510 9.624 1.421 1.00 0.00 O ATOM 120 CB TYR A 10 -0.292 8.468 1.963 1.00 0.00 C ATOM 121 CG TYR A 10 -0.675 8.087 3.373 1.00 0.00 C ATOM 122 CD1 TYR A 10 -1.869 8.564 3.927 1.00 0.00 C ATOM 123 CD2 TYR A 10 0.163 7.256 4.126 1.00 0.00 C ATOM 124 CE1 TYR A 10 -2.225 8.210 5.234 1.00 0.00 C ATOM 125 CE2 TYR A 10 -0.193 6.902 5.433 1.00 0.00 C ATOM 126 CZ TYR A 10 -1.387 7.379 5.987 1.00 0.00 C ATOM 127 OH TYR A 10 -1.734 7.034 7.260 1.00 0.00 O ATOM 0 H TYR A 10 -1.613 10.155 0.769 1.00 0.00 H new ATOM 0 HA TYR A 10 0.399 10.304 2.820 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.146 8.305 1.306 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.504 7.807 1.620 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.516 9.205 3.346 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.084 6.888 3.699 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.146 8.578 5.661 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.454 6.261 6.014 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.044 6.452 7.641 1.00 0.00 H new ATOM 137 N ASP A 11 1.286 10.506 -0.252 1.00 0.00 N ATOM 138 CA ASP A 11 2.408 10.640 -1.158 1.00 0.00 C ATOM 139 C ASP A 11 2.758 9.282 -1.748 1.00 0.00 C ATOM 140 O ASP A 11 3.888 8.816 -1.615 1.00 0.00 O ATOM 141 CB ASP A 11 3.600 11.227 -0.407 1.00 0.00 C ATOM 142 CG ASP A 11 4.568 11.904 -1.367 1.00 0.00 C ATOM 143 OD1 ASP A 11 5.229 11.160 -2.124 1.00 0.00 O ATOM 144 OD2 ASP A 11 4.629 13.152 -1.327 1.00 0.00 O ATOM 0 H ASP A 11 0.396 10.825 -0.635 1.00 0.00 H new ATOM 0 HA ASP A 11 2.144 11.312 -1.975 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.250 11.948 0.331 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.116 10.437 0.139 1.00 0.00 H new ATOM 149 N GLY A 12 1.785 8.644 -2.404 1.00 0.00 N ATOM 150 CA GLY A 12 1.999 7.345 -3.008 1.00 0.00 C ATOM 151 C GLY A 12 2.935 6.510 -2.146 1.00 0.00 C ATOM 152 O GLY A 12 3.971 6.046 -2.617 1.00 0.00 O ATOM 0 H GLY A 12 0.843 9.015 -2.525 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.046 6.830 -3.126 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.422 7.465 -4.005 1.00 0.00 H new ATOM 156 N TYR A 13 2.567 6.320 -0.877 1.00 0.00 N ATOM 157 CA TYR A 13 3.375 5.546 0.044 1.00 0.00 C ATOM 158 C TYR A 13 3.635 4.163 -0.534 1.00 0.00 C ATOM 159 O TYR A 13 4.766 3.837 -0.886 1.00 0.00 O ATOM 160 CB TYR A 13 2.656 5.444 1.387 1.00 0.00 C ATOM 161 CG TYR A 13 3.495 4.816 2.474 1.00 0.00 C ATOM 162 CD1 TYR A 13 4.709 5.405 2.849 1.00 0.00 C ATOM 163 CD2 TYR A 13 3.060 3.646 3.106 1.00 0.00 C ATOM 164 CE1 TYR A 13 5.487 4.822 3.856 1.00 0.00 C ATOM 165 CE2 TYR A 13 3.838 3.063 4.113 1.00 0.00 C ATOM 166 CZ TYR A 13 5.052 3.651 4.489 1.00 0.00 C ATOM 167 OH TYR A 13 5.810 3.083 5.470 1.00 0.00 O ATOM 0 H TYR A 13 1.710 6.696 -0.471 1.00 0.00 H new ATOM 0 HA TYR A 13 4.335 6.040 0.196 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.352 6.442 1.704 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.745 4.859 1.259 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.045 6.308 2.362 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.123 3.192 2.817 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.424 5.276 4.145 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.502 2.160 4.600 1.00 0.00 H new ATOM 0 HH TYR A 13 5.363 2.278 5.804 1.00 0.00 H new ATOM 177 N CYS A 14 2.581 3.348 -0.633 1.00 0.00 N ATOM 178 CA CYS A 14 2.694 2.006 -1.167 1.00 0.00 C ATOM 179 C CYS A 14 3.089 2.074 -2.636 1.00 0.00 C ATOM 180 O CYS A 14 2.461 2.787 -3.415 1.00 0.00 O ATOM 181 CB CYS A 14 1.365 1.277 -0.997 1.00 0.00 C ATOM 182 SG CYS A 14 0.537 1.915 0.481 1.00 0.00 S ATOM 0 H CYS A 14 1.637 3.606 -0.345 1.00 0.00 H new ATOM 0 HA CYS A 14 3.464 1.456 -0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.737 1.426 -1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.532 0.204 -0.903 1.00 0.00 H new ATOM 187 N LEU A 15 4.133 1.331 -3.012 1.00 0.00 N ATOM 188 CA LEU A 15 4.603 1.311 -4.383 1.00 0.00 C ATOM 189 C LEU A 15 4.563 -0.111 -4.923 1.00 0.00 C ATOM 190 O LEU A 15 4.342 -1.058 -4.172 1.00 0.00 O ATOM 191 CB LEU A 15 6.022 1.872 -4.441 1.00 0.00 C ATOM 192 CG LEU A 15 6.203 2.913 -3.340 1.00 0.00 C ATOM 193 CD1 LEU A 15 7.691 3.117 -3.072 1.00 0.00 C ATOM 194 CD2 LEU A 15 5.578 4.234 -3.781 1.00 0.00 C ATOM 0 H LEU A 15 4.665 0.736 -2.377 1.00 0.00 H new ATOM 0 HA LEU A 15 3.955 1.931 -5.002 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.748 1.068 -4.319 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.207 2.323 -5.416 1.00 0.00 H new ATOM 0 HG LEU A 15 5.715 2.567 -2.429 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.820 3.861 -2.286 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.137 2.174 -2.756 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.181 3.463 -3.982 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.707 4.978 -2.995 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.065 4.581 -4.692 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.515 4.088 -3.971 1.00 0.00 H new ATOM 206 N ASN A 16 4.779 -0.259 -6.233 1.00 0.00 N ATOM 207 CA ASN A 16 4.766 -1.563 -6.865 1.00 0.00 C ATOM 208 C ASN A 16 3.560 -2.359 -6.389 1.00 0.00 C ATOM 209 O ASN A 16 3.652 -3.122 -5.430 1.00 0.00 O ATOM 210 CB ASN A 16 6.063 -2.298 -6.535 1.00 0.00 C ATOM 211 CG ASN A 16 7.253 -1.627 -7.206 1.00 0.00 C ATOM 212 OD1 ASN A 16 7.338 -1.590 -8.431 1.00 0.00 O ATOM 213 ND2 ASN A 16 8.173 -1.094 -6.398 1.00 0.00 N ATOM 0 H ASN A 16 4.965 0.516 -6.870 1.00 0.00 H new ATOM 0 HA ASN A 16 4.692 -1.446 -7.946 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.211 -2.315 -5.455 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.992 -3.335 -6.864 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.991 -0.630 -6.793 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.057 -1.150 -5.386 1.00 0.00 H new ATOM 220 N GLY A 17 2.422 -2.179 -7.065 1.00 0.00 N ATOM 221 CA GLY A 17 1.206 -2.881 -6.708 1.00 0.00 C ATOM 222 C GLY A 17 0.882 -2.661 -5.237 1.00 0.00 C ATOM 223 O GLY A 17 0.839 -3.609 -4.457 1.00 0.00 O ATOM 0 H GLY A 17 2.327 -1.550 -7.862 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.380 -2.529 -7.326 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.321 -3.947 -6.907 1.00 0.00 H new ATOM 227 N GLY A 18 0.654 -1.401 -4.859 1.00 0.00 N ATOM 228 CA GLY A 18 0.336 -1.064 -3.486 1.00 0.00 C ATOM 229 C GLY A 18 -1.148 -0.756 -3.348 1.00 0.00 C ATOM 230 O GLY A 18 -1.581 0.364 -3.609 1.00 0.00 O ATOM 0 H GLY A 18 0.686 -0.602 -5.492 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.605 -1.891 -2.830 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.924 -0.202 -3.170 1.00 0.00 H new ATOM 234 N VAL A 19 -1.929 -1.758 -2.934 1.00 0.00 N ATOM 235 CA VAL A 19 -3.358 -1.593 -2.763 1.00 0.00 C ATOM 236 C VAL A 19 -3.661 -1.182 -1.329 1.00 0.00 C ATOM 237 O VAL A 19 -3.455 -1.962 -0.403 1.00 0.00 O ATOM 238 CB VAL A 19 -4.065 -2.899 -3.113 1.00 0.00 C ATOM 239 CG1 VAL A 19 -5.457 -2.907 -2.487 1.00 0.00 C ATOM 240 CG2 VAL A 19 -4.189 -3.019 -4.629 1.00 0.00 C ATOM 0 H VAL A 19 -1.585 -2.692 -2.713 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.721 -0.810 -3.429 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.488 -3.740 -2.728 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.963 -3.840 -2.737 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.369 -2.820 -1.404 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.034 -2.067 -2.873 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.694 -3.952 -4.880 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.766 -2.179 -5.014 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.195 -3.012 -5.077 1.00 0.00 H new ATOM 250 N CYS A 20 -4.151 0.047 -1.150 1.00 0.00 N ATOM 251 CA CYS A 20 -4.482 0.557 0.166 1.00 0.00 C ATOM 252 C CYS A 20 -5.446 -0.396 0.855 1.00 0.00 C ATOM 253 O CYS A 20 -6.370 -0.908 0.226 1.00 0.00 O ATOM 254 CB CYS A 20 -5.096 1.948 0.031 1.00 0.00 C ATOM 255 SG CYS A 20 -5.332 2.641 1.686 1.00 0.00 S ATOM 0 H CYS A 20 -4.325 0.704 -1.910 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.580 0.632 0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.445 2.593 -0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.049 1.891 -0.494 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.613 3.717 1.812 1.00 0.00 H new ATOM 260 N MET A 21 -5.233 -0.635 2.151 1.00 0.00 N ATOM 261 CA MET A 21 -6.084 -1.527 2.913 1.00 0.00 C ATOM 262 C MET A 21 -6.299 -0.968 4.312 1.00 0.00 C ATOM 263 O MET A 21 -5.500 -1.212 5.213 1.00 0.00 O ATOM 264 CB MET A 21 -5.442 -2.910 2.977 1.00 0.00 C ATOM 265 CG MET A 21 -6.518 -3.958 3.247 1.00 0.00 C ATOM 266 SD MET A 21 -7.909 -3.898 2.091 1.00 0.00 S ATOM 267 CE MET A 21 -8.040 -5.662 1.704 1.00 0.00 C ATOM 0 H MET A 21 -4.473 -0.217 2.689 1.00 0.00 H new ATOM 0 HA MET A 21 -7.055 -1.613 2.425 1.00 0.00 H new ATOM 0 HB2 MET A 21 -4.932 -3.130 2.039 1.00 0.00 H new ATOM 0 HB3 MET A 21 -4.688 -2.937 3.763 1.00 0.00 H new ATOM 0 HG2 MET A 21 -6.065 -4.949 3.204 1.00 0.00 H new ATOM 0 HG3 MET A 21 -6.895 -3.824 4.261 1.00 0.00 H new ATOM 0 HE1 MET A 21 -8.854 -5.820 0.997 1.00 0.00 H new ATOM 0 HE2 MET A 21 -7.105 -6.008 1.264 1.00 0.00 H new ATOM 0 HE3 MET A 21 -8.240 -6.221 2.618 1.00 0.00 H new ATOM 277 N HIS A 22 -7.386 -0.214 4.493 1.00 0.00 N ATOM 278 CA HIS A 22 -7.698 0.376 5.780 1.00 0.00 C ATOM 279 C HIS A 22 -8.447 -0.629 6.644 1.00 0.00 C ATOM 280 O HIS A 22 -9.604 -0.943 6.374 1.00 0.00 O ATOM 281 CB HIS A 22 -8.532 1.637 5.571 1.00 0.00 C ATOM 282 CG HIS A 22 -8.716 2.427 6.837 1.00 0.00 C ATOM 283 ND1 HIS A 22 -8.656 3.797 6.955 1.00 0.00 N ATOM 284 CD2 HIS A 22 -8.973 1.913 8.079 1.00 0.00 C ATOM 285 CE1 HIS A 22 -8.874 4.097 8.248 1.00 0.00 C ATOM 286 NE2 HIS A 22 -9.072 2.984 8.973 1.00 0.00 N ATOM 0 H HIS A 22 -8.061 -0.002 3.758 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.775 0.646 6.293 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.051 2.266 4.822 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.509 1.360 5.175 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -9.080 0.867 8.325 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -8.888 5.099 8.650 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.257 2.930 9.975 1.00 0.00 H new ATOM 294 N ILE A 23 -7.782 -1.133 7.686 1.00 0.00 N ATOM 295 CA ILE A 23 -8.384 -2.097 8.586 1.00 0.00 C ATOM 296 C ILE A 23 -9.167 -1.370 9.670 1.00 0.00 C ATOM 297 O ILE A 23 -8.619 -0.525 10.373 1.00 0.00 O ATOM 298 CB ILE A 23 -7.293 -2.970 9.199 1.00 0.00 C ATOM 299 CG1 ILE A 23 -6.509 -3.661 8.087 1.00 0.00 C ATOM 300 CG2 ILE A 23 -7.931 -4.022 10.101 1.00 0.00 C ATOM 301 CD1 ILE A 23 -5.736 -4.841 8.668 1.00 0.00 C ATOM 0 H ILE A 23 -6.822 -0.883 7.921 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.073 -2.736 8.034 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.618 -2.348 9.787 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.189 -4.006 7.308 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.821 -2.956 7.620 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.152 -4.646 10.539 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.491 -3.529 10.896 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.606 -4.644 9.513 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.176 -5.335 7.874 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.045 -4.483 9.431 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.434 -5.549 9.114 1.00 0.00 H new ATOM 313 N GLU A 24 -10.454 -1.701 9.803 1.00 0.00 N ATOM 314 CA GLU A 24 -11.301 -1.078 10.800 1.00 0.00 C ATOM 315 C GLU A 24 -10.961 -1.619 12.182 1.00 0.00 C ATOM 316 O GLU A 24 -10.970 -0.878 13.162 1.00 0.00 O ATOM 317 CB GLU A 24 -12.765 -1.345 10.461 1.00 0.00 C ATOM 318 CG GLU A 24 -13.639 -0.265 11.091 1.00 0.00 C ATOM 319 CD GLU A 24 -13.297 1.107 10.527 1.00 0.00 C ATOM 320 OE1 GLU A 24 -13.181 1.198 9.286 1.00 0.00 O ATOM 321 OE2 GLU A 24 -13.159 2.039 11.348 1.00 0.00 O ATOM 0 H GLU A 24 -10.925 -2.399 9.227 1.00 0.00 H new ATOM 0 HA GLU A 24 -11.131 -0.001 10.803 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -12.903 -1.354 9.380 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.061 -2.327 10.829 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -14.690 -0.488 10.905 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -13.500 -0.263 12.172 1.00 0.00 H new ATOM 328 N SER A 25 -10.658 -2.917 12.257 1.00 0.00 N ATOM 329 CA SER A 25 -10.315 -3.549 13.514 1.00 0.00 C ATOM 330 C SER A 25 -9.051 -2.920 14.081 1.00 0.00 C ATOM 331 O SER A 25 -9.122 -2.032 14.928 1.00 0.00 O ATOM 332 CB SER A 25 -10.121 -5.047 13.293 1.00 0.00 C ATOM 333 OG SER A 25 -9.199 -5.251 12.247 1.00 0.00 O ATOM 0 H SER A 25 -10.646 -3.545 11.454 1.00 0.00 H new ATOM 0 HA SER A 25 -11.123 -3.402 14.231 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.760 -5.517 14.208 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.074 -5.516 13.049 1.00 0.00 H new ATOM 0 HG SER A 25 -9.072 -6.212 12.105 1.00 0.00 H new ATOM 339 N LEU A 26 -7.890 -3.382 13.611 1.00 0.00 N ATOM 340 CA LEU A 26 -6.617 -2.864 14.070 1.00 0.00 C ATOM 341 C LEU A 26 -6.674 -1.345 14.144 1.00 0.00 C ATOM 342 O LEU A 26 -5.976 -0.733 14.949 1.00 0.00 O ATOM 343 CB LEU A 26 -5.512 -3.318 13.120 1.00 0.00 C ATOM 344 CG LEU A 26 -4.820 -4.549 13.697 1.00 0.00 C ATOM 345 CD1 LEU A 26 -4.196 -4.199 15.045 1.00 0.00 C ATOM 346 CD2 LEU A 26 -5.843 -5.666 13.884 1.00 0.00 C ATOM 0 H LEU A 26 -7.815 -4.118 12.909 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.402 -3.248 15.067 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.932 -3.549 12.141 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.789 -2.515 12.976 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.040 -4.881 13.012 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.702 -5.079 15.457 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.465 -3.401 14.911 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.975 -3.866 15.731 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.349 -6.546 14.296 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.624 -5.334 14.568 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.288 -5.917 12.921 1.00 0.00 H new ATOM 358 N ASP A 27 -7.510 -0.736 13.299 1.00 0.00 N ATOM 359 CA ASP A 27 -7.654 0.705 13.272 1.00 0.00 C ATOM 360 C ASP A 27 -6.324 1.349 12.908 1.00 0.00 C ATOM 361 O ASP A 27 -5.851 2.240 13.609 1.00 0.00 O ATOM 362 CB ASP A 27 -8.135 1.193 14.636 1.00 0.00 C ATOM 363 CG ASP A 27 -8.997 2.440 14.495 1.00 0.00 C ATOM 364 OD1 ASP A 27 -8.401 3.536 14.422 1.00 0.00 O ATOM 365 OD2 ASP A 27 -10.235 2.273 14.462 1.00 0.00 O ATOM 0 H ASP A 27 -8.096 -1.229 12.625 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.390 0.987 12.519 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.706 0.405 15.128 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.277 1.409 15.272 1.00 0.00 H new ATOM 370 N SER A 28 -5.721 0.894 11.807 1.00 0.00 N ATOM 371 CA SER A 28 -4.451 1.428 11.357 1.00 0.00 C ATOM 372 C SER A 28 -4.430 1.498 9.836 1.00 0.00 C ATOM 373 O SER A 28 -5.454 1.294 9.188 1.00 0.00 O ATOM 374 CB SER A 28 -3.318 0.546 11.873 1.00 0.00 C ATOM 375 OG SER A 28 -2.085 1.201 11.672 1.00 0.00 O ATOM 0 H SER A 28 -6.100 0.155 11.215 1.00 0.00 H new ATOM 0 HA SER A 28 -4.317 2.436 11.749 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.461 0.334 12.933 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.322 -0.412 11.353 1.00 0.00 H new ATOM 0 HG SER A 28 -1.356 0.636 12.005 1.00 0.00 H new ATOM 381 N TYR A 29 -3.257 1.785 9.268 1.00 0.00 N ATOM 382 CA TYR A 29 -3.109 1.881 7.830 1.00 0.00 C ATOM 383 C TYR A 29 -2.086 0.862 7.347 1.00 0.00 C ATOM 384 O TYR A 29 -0.956 0.834 7.832 1.00 0.00 O ATOM 385 CB TYR A 29 -2.680 3.297 7.457 1.00 0.00 C ATOM 386 CG TYR A 29 -3.361 3.826 6.217 1.00 0.00 C ATOM 387 CD1 TYR A 29 -4.758 3.901 6.164 1.00 0.00 C ATOM 388 CD2 TYR A 29 -2.595 4.242 5.121 1.00 0.00 C ATOM 389 CE1 TYR A 29 -5.389 4.393 5.016 1.00 0.00 C ATOM 390 CE2 TYR A 29 -3.227 4.734 3.972 1.00 0.00 C ATOM 391 CZ TYR A 29 -4.624 4.809 3.920 1.00 0.00 C ATOM 392 OH TYR A 29 -5.239 5.288 2.801 1.00 0.00 O ATOM 0 H TYR A 29 -2.398 1.954 9.791 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.062 1.665 7.347 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.893 3.965 8.292 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.601 3.313 7.304 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.349 3.579 7.009 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.517 4.183 5.162 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -6.467 4.452 4.976 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.637 5.055 3.126 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.857 4.612 2.453 1.00 0.00 H new ATOM 402 N THR A 30 -2.484 0.023 6.388 1.00 0.00 N ATOM 403 CA THR A 30 -1.599 -0.989 5.847 1.00 0.00 C ATOM 404 C THR A 30 -1.760 -1.064 4.336 1.00 0.00 C ATOM 405 O THR A 30 -2.727 -0.543 3.784 1.00 0.00 O ATOM 406 CB THR A 30 -1.915 -2.336 6.492 1.00 0.00 C ATOM 407 OG1 THR A 30 -3.005 -2.932 5.825 1.00 0.00 O ATOM 408 CG2 THR A 30 -2.270 -2.126 7.961 1.00 0.00 C ATOM 0 H THR A 30 -3.417 0.031 5.975 1.00 0.00 H new ATOM 0 HA THR A 30 -0.564 -0.728 6.068 1.00 0.00 H new ATOM 0 HB THR A 30 -1.044 -2.987 6.419 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.716 -2.269 5.703 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.496 -3.088 8.422 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.427 -1.665 8.477 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.141 -1.475 8.035 1.00 0.00 H new ATOM 416 N CYS A 31 -0.806 -1.717 3.667 1.00 0.00 N ATOM 417 CA CYS A 31 -0.840 -1.862 2.225 1.00 0.00 C ATOM 418 C CYS A 31 -0.461 -3.287 1.847 1.00 0.00 C ATOM 419 O CYS A 31 0.341 -3.918 2.531 1.00 0.00 O ATOM 420 CB CYS A 31 0.118 -0.859 1.591 1.00 0.00 C ATOM 421 SG CYS A 31 -0.843 0.521 0.921 1.00 0.00 S ATOM 0 H CYS A 31 0.001 -2.153 4.113 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.846 -1.663 1.856 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.831 -0.498 2.332 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.695 -1.337 0.799 1.00 0.00 H new ATOM 426 N ASN A 32 -1.040 -3.793 0.756 1.00 0.00 N ATOM 427 CA ASN A 32 -0.757 -5.138 0.297 1.00 0.00 C ATOM 428 C ASN A 32 0.276 -5.099 -0.820 1.00 0.00 C ATOM 429 O ASN A 32 0.097 -4.393 -1.810 1.00 0.00 O ATOM 430 CB ASN A 32 -2.050 -5.792 -0.185 1.00 0.00 C ATOM 431 CG ASN A 32 -2.099 -7.259 0.217 1.00 0.00 C ATOM 432 OD1 ASN A 32 -1.212 -8.031 -0.139 1.00 0.00 O ATOM 433 ND2 ASN A 32 -3.139 -7.641 0.961 1.00 0.00 N ATOM 0 H ASN A 32 -1.708 -3.283 0.178 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.350 -5.727 1.119 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -2.907 -5.267 0.236 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -2.124 -5.705 -1.269 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.223 -8.613 1.260 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.850 -6.961 1.231 1.00 0.00 H new ATOM 440 N CYS A 33 1.359 -5.862 -0.658 1.00 0.00 N ATOM 441 CA CYS A 33 2.416 -5.917 -1.647 1.00 0.00 C ATOM 442 C CYS A 33 2.525 -7.331 -2.199 1.00 0.00 C ATOM 443 O CYS A 33 2.118 -8.287 -1.542 1.00 0.00 O ATOM 444 CB CYS A 33 3.732 -5.481 -1.010 1.00 0.00 C ATOM 445 SG CYS A 33 3.781 -3.672 -0.958 1.00 0.00 S ATOM 0 H CYS A 33 1.519 -6.452 0.159 1.00 0.00 H new ATOM 0 HA CYS A 33 2.188 -5.241 -2.471 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.818 -5.890 -0.003 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.575 -5.865 -1.584 1.00 0.00 H new ATOM 450 N VAL A 34 3.076 -7.464 -3.408 1.00 0.00 N ATOM 451 CA VAL A 34 3.234 -8.759 -4.039 1.00 0.00 C ATOM 452 C VAL A 34 4.583 -9.354 -3.662 1.00 0.00 C ATOM 453 O VAL A 34 5.421 -8.673 -3.074 1.00 0.00 O ATOM 454 CB VAL A 34 3.114 -8.605 -5.552 1.00 0.00 C ATOM 455 CG1 VAL A 34 2.508 -9.873 -6.147 1.00 0.00 C ATOM 456 CG2 VAL A 34 2.215 -7.413 -5.872 1.00 0.00 C ATOM 0 H VAL A 34 3.419 -6.681 -3.965 1.00 0.00 H new ATOM 0 HA VAL A 34 2.452 -9.435 -3.693 1.00 0.00 H new ATOM 0 HB VAL A 34 4.103 -8.440 -5.980 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.422 -9.763 -7.228 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.149 -10.724 -5.919 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.519 -10.039 -5.720 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.129 -7.302 -6.953 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.226 -7.578 -5.444 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.647 -6.507 -5.448 1.00 0.00 H new ATOM 466 N ILE A 35 4.792 -10.628 -4.002 1.00 0.00 N ATOM 467 CA ILE A 35 6.036 -11.307 -3.702 1.00 0.00 C ATOM 468 C ILE A 35 7.130 -10.817 -4.639 1.00 0.00 C ATOM 469 O ILE A 35 6.931 -10.752 -5.850 1.00 0.00 O ATOM 470 CB ILE A 35 5.838 -12.814 -3.841 1.00 0.00 C ATOM 471 CG1 ILE A 35 4.815 -13.291 -2.814 1.00 0.00 C ATOM 472 CG2 ILE A 35 7.167 -13.526 -3.604 1.00 0.00 C ATOM 473 CD1 ILE A 35 5.116 -12.651 -1.462 1.00 0.00 C ATOM 0 H ILE A 35 4.106 -11.205 -4.488 1.00 0.00 H new ATOM 0 HA ILE A 35 6.338 -11.087 -2.678 1.00 0.00 H new ATOM 0 HB ILE A 35 5.478 -13.041 -4.844 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.808 -13.027 -3.138 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.848 -14.377 -2.730 1.00 0.00 H new ATOM 0 HG21 ILE A 35 7.026 -14.602 -3.703 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.898 -13.187 -4.338 1.00 0.00 H new ATOM 0 HG23 ILE A 35 7.528 -13.298 -2.601 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.386 -12.991 -0.728 1.00 0.00 H new ATOM 0 HD12 ILE A 35 6.117 -12.938 -1.138 1.00 0.00 H new ATOM 0 HD13 ILE A 35 5.061 -11.566 -1.553 1.00 0.00 H new ATOM 485 N GLY A 36 8.290 -10.471 -4.076 1.00 0.00 N ATOM 486 CA GLY A 36 9.405 -9.989 -4.867 1.00 0.00 C ATOM 487 C GLY A 36 9.712 -8.539 -4.518 1.00 0.00 C ATOM 488 O GLY A 36 10.836 -8.077 -4.697 1.00 0.00 O ATOM 0 H GLY A 36 8.473 -10.519 -3.074 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.284 -10.608 -4.685 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.170 -10.073 -5.928 1.00 0.00 H new ATOM 492 N TYR A 37 8.704 -7.820 -4.019 1.00 0.00 N ATOM 493 CA TYR A 37 8.868 -6.429 -3.650 1.00 0.00 C ATOM 494 C TYR A 37 8.992 -6.306 -2.138 1.00 0.00 C ATOM 495 O TYR A 37 8.104 -6.732 -1.403 1.00 0.00 O ATOM 496 CB TYR A 37 7.677 -5.624 -4.162 1.00 0.00 C ATOM 497 CG TYR A 37 7.674 -5.439 -5.660 1.00 0.00 C ATOM 498 CD1 TYR A 37 8.559 -4.532 -6.255 1.00 0.00 C ATOM 499 CD2 TYR A 37 6.786 -6.174 -6.455 1.00 0.00 C ATOM 500 CE1 TYR A 37 8.556 -4.359 -7.645 1.00 0.00 C ATOM 501 CE2 TYR A 37 6.783 -6.001 -7.844 1.00 0.00 C ATOM 502 CZ TYR A 37 7.668 -5.094 -8.439 1.00 0.00 C ATOM 503 OH TYR A 37 7.664 -4.926 -9.793 1.00 0.00 O ATOM 0 H TYR A 37 7.765 -8.188 -3.864 1.00 0.00 H new ATOM 0 HA TYR A 37 9.778 -6.035 -4.102 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.756 -6.124 -3.864 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.678 -4.645 -3.683 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.244 -3.965 -5.642 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.104 -6.874 -5.997 1.00 0.00 H new ATOM 0 HE1 TYR A 37 9.238 -3.659 -8.104 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.098 -6.567 -8.457 1.00 0.00 H new ATOM 0 HH TYR A 37 6.989 -5.512 -10.193 1.00 0.00 H new ATOM 513 N SER A 38 10.100 -5.722 -1.674 1.00 0.00 N ATOM 514 CA SER A 38 10.333 -5.547 -0.255 1.00 0.00 C ATOM 515 C SER A 38 10.944 -4.177 0.002 1.00 0.00 C ATOM 516 O SER A 38 10.746 -3.247 -0.777 1.00 0.00 O ATOM 517 CB SER A 38 11.255 -6.653 0.249 1.00 0.00 C ATOM 518 OG SER A 38 10.892 -7.877 -0.351 1.00 0.00 O ATOM 0 H SER A 38 10.847 -5.364 -2.270 1.00 0.00 H new ATOM 0 HA SER A 38 9.387 -5.608 0.283 1.00 0.00 H new ATOM 0 HB2 SER A 38 12.292 -6.413 0.013 1.00 0.00 H new ATOM 0 HB3 SER A 38 11.186 -6.733 1.334 1.00 0.00 H new ATOM 0 HG SER A 38 11.485 -8.588 -0.029 1.00 0.00 H new ATOM 524 N GLY A 39 11.691 -4.053 1.102 1.00 0.00 N ATOM 525 CA GLY A 39 12.326 -2.798 1.453 1.00 0.00 C ATOM 526 C GLY A 39 11.283 -1.791 1.916 1.00 0.00 C ATOM 527 O GLY A 39 10.111 -2.130 2.070 1.00 0.00 O ATOM 0 H GLY A 39 11.866 -4.812 1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 39 13.059 -2.962 2.243 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.867 -2.403 0.593 1.00 0.00 H new ATOM 531 N ASP A 40 11.713 -0.547 2.138 1.00 0.00 N ATOM 532 CA ASP A 40 10.818 0.504 2.582 1.00 0.00 C ATOM 533 C ASP A 40 9.784 0.789 1.504 1.00 0.00 C ATOM 534 O ASP A 40 10.128 1.251 0.418 1.00 0.00 O ATOM 535 CB ASP A 40 11.627 1.758 2.903 1.00 0.00 C ATOM 536 CG ASP A 40 10.726 2.866 3.427 1.00 0.00 C ATOM 537 OD1 ASP A 40 10.078 2.627 4.468 1.00 0.00 O ATOM 538 OD2 ASP A 40 10.702 3.933 2.776 1.00 0.00 O ATOM 0 H ASP A 40 12.681 -0.250 2.015 1.00 0.00 H new ATOM 0 HA ASP A 40 10.295 0.186 3.484 1.00 0.00 H new ATOM 0 HB2 ASP A 40 12.390 1.523 3.645 1.00 0.00 H new ATOM 0 HB3 ASP A 40 12.147 2.099 2.008 1.00 0.00 H new ATOM 543 N ARG A 41 8.513 0.513 1.804 1.00 0.00 N ATOM 544 CA ARG A 41 7.437 0.741 0.861 1.00 0.00 C ATOM 545 C ARG A 41 7.585 -0.201 -0.326 1.00 0.00 C ATOM 546 O ARG A 41 7.458 0.220 -1.474 1.00 0.00 O ATOM 547 CB ARG A 41 7.463 2.196 0.402 1.00 0.00 C ATOM 548 CG ARG A 41 7.541 3.112 1.620 1.00 0.00 C ATOM 549 CD ARG A 41 8.084 4.474 1.198 1.00 0.00 C ATOM 550 NE ARG A 41 7.212 5.102 0.205 1.00 0.00 N ATOM 551 CZ ARG A 41 7.495 6.280 -0.367 1.00 0.00 C ATOM 552 NH1 ARG A 41 8.616 6.935 -0.036 1.00 0.00 N ATOM 553 NH2 ARG A 41 6.656 6.805 -1.271 1.00 0.00 N ATOM 0 H ARG A 41 8.212 0.129 2.700 1.00 0.00 H new ATOM 0 HA ARG A 41 6.479 0.543 1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.319 2.367 -0.251 1.00 0.00 H new ATOM 0 HB3 ARG A 41 6.569 2.421 -0.179 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.553 3.225 2.067 1.00 0.00 H new ATOM 0 HG3 ARG A 41 8.186 2.671 2.380 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.172 5.121 2.071 1.00 0.00 H new ATOM 0 HD3 ARG A 41 9.086 4.358 0.785 1.00 0.00 H new ATOM 0 HE ARG A 41 6.352 4.623 -0.063 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.255 6.537 0.652 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.830 7.832 -0.472 1.00 0.00 H new ATOM 0 HH21 ARG A 41 5.802 6.308 -1.523 1.00 0.00 H new ATOM 0 HH22 ARG A 41 6.872 7.702 -1.706 1.00 0.00 H new ATOM 567 N CYS A 42 7.852 -1.479 -0.046 1.00 0.00 N ATOM 568 CA CYS A 42 8.015 -2.476 -1.085 1.00 0.00 C ATOM 569 C CYS A 42 8.845 -1.897 -2.222 1.00 0.00 C ATOM 570 O CYS A 42 8.770 -2.375 -3.352 1.00 0.00 O ATOM 571 CB CYS A 42 6.642 -2.917 -1.586 1.00 0.00 C ATOM 572 SG CYS A 42 5.581 -3.248 -0.157 1.00 0.00 S ATOM 0 H CYS A 42 7.959 -1.841 0.902 1.00 0.00 H new ATOM 0 HA CYS A 42 8.536 -3.346 -0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.201 -2.141 -2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.734 -3.811 -2.203 1.00 0.00 H new ATOM 577 N GLU A 43 9.638 -0.865 -1.922 1.00 0.00 N ATOM 578 CA GLU A 43 10.475 -0.232 -2.922 1.00 0.00 C ATOM 579 C GLU A 43 11.571 -1.191 -3.364 1.00 0.00 C ATOM 580 O GLU A 43 11.764 -1.414 -4.557 1.00 0.00 O ATOM 581 CB GLU A 43 11.076 1.046 -2.344 1.00 0.00 C ATOM 582 CG GLU A 43 12.243 1.499 -3.217 1.00 0.00 C ATOM 583 CD GLU A 43 11.767 1.855 -4.618 1.00 0.00 C ATOM 584 OE1 GLU A 43 10.935 2.783 -4.716 1.00 0.00 O ATOM 585 OE2 GLU A 43 12.244 1.194 -5.565 1.00 0.00 O ATOM 0 H GLU A 43 9.712 -0.456 -0.991 1.00 0.00 H new ATOM 0 HA GLU A 43 9.874 0.025 -3.794 1.00 0.00 H new ATOM 0 HB2 GLU A 43 10.318 1.828 -2.297 1.00 0.00 H new ATOM 0 HB3 GLU A 43 11.417 0.871 -1.324 1.00 0.00 H new ATOM 0 HG2 GLU A 43 12.728 2.363 -2.763 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.990 0.707 -3.273 1.00 0.00 H new ATOM 592 N HIS A 44 12.292 -1.761 -2.396 1.00 0.00 N ATOM 593 CA HIS A 44 13.364 -2.691 -2.690 1.00 0.00 C ATOM 594 C HIS A 44 12.833 -3.849 -3.524 1.00 0.00 C ATOM 595 O HIS A 44 12.362 -4.845 -2.979 1.00 0.00 O ATOM 596 CB HIS A 44 13.970 -3.198 -1.385 1.00 0.00 C ATOM 597 CG HIS A 44 15.281 -3.905 -1.589 1.00 0.00 C ATOM 598 ND1 HIS A 44 15.448 -5.181 -2.078 1.00 0.00 N ATOM 599 CD2 HIS A 44 16.523 -3.395 -1.323 1.00 0.00 C ATOM 600 CE1 HIS A 44 16.769 -5.430 -2.103 1.00 0.00 C ATOM 601 NE2 HIS A 44 17.466 -4.373 -1.653 1.00 0.00 N ATOM 0 H HIS A 44 12.146 -1.589 -1.401 1.00 0.00 H new ATOM 0 HA HIS A 44 14.140 -2.184 -3.263 1.00 0.00 H new ATOM 0 HB2 HIS A 44 14.117 -2.357 -0.707 1.00 0.00 H new ATOM 0 HB3 HIS A 44 13.267 -3.877 -0.903 1.00 0.00 H new ATOM 0 HD2 HIS A 44 16.736 -2.413 -0.929 1.00 0.00 H new ATOM 0 HE1 HIS A 44 17.211 -6.356 -2.440 1.00 0.00 H new ATOM 0 HE2 HIS A 44 18.480 -4.299 -1.569 1.00 0.00 H new ATOM 609 N ALA A 45 12.912 -3.716 -4.850 1.00 0.00 N ATOM 610 CA ALA A 45 12.439 -4.747 -5.751 1.00 0.00 C ATOM 611 C ALA A 45 13.423 -5.909 -5.765 1.00 0.00 C ATOM 612 O ALA A 45 14.630 -5.702 -5.866 1.00 0.00 O ATOM 613 CB ALA A 45 12.273 -4.162 -7.150 1.00 0.00 C ATOM 0 H ALA A 45 13.302 -2.897 -5.317 1.00 0.00 H new ATOM 0 HA ALA A 45 11.472 -5.119 -5.411 1.00 0.00 H new ATOM 0 HB1 ALA A 45 11.917 -4.937 -7.829 1.00 0.00 H new ATOM 0 HB2 ALA A 45 11.551 -3.346 -7.120 1.00 0.00 H new ATOM 0 HB3 ALA A 45 13.233 -3.784 -7.502 1.00 0.00 H new