USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 177 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 11 CYS SG : rot -137:sc= -0.0359 USER MOD Set 1.2: A 14 CYS SG : rot 147:sc= 1.11 USER MOD Set 1.3: A 24 TYR OH : rot 180:sc=0.000958 USER MOD Set 1.4: A 27 HIS : no HE2:sc= -1.35 K(o=0.11,f=-2.5) USER MOD Set 1.5: A 28 LYS NZ :NH3+ -134:sc= -0.0173! (180deg=-0.978) USER MOD Set 1.6: A 32 CYS SG : rot 35:sc= 0.401 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00668 USER MOD Single : A 17 SER OG : rot -110:sc= 0.268 USER MOD Single : A 19 ASN : amide:sc= -0.351 X(o=-0.35,f=-0.0061) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -1.03 USER MOD Single : A 29 GLN : amide:sc= -1.89 X(o=-1.9,f=-1.6) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N TYR A 10 -6.778 1.116 -4.119 1.00 0.00 N ATOM 134 CA TYR A 10 -7.542 -0.089 -3.814 1.00 0.00 C ATOM 135 C TYR A 10 -6.903 -1.315 -4.458 1.00 0.00 C ATOM 136 O TYR A 10 -6.939 -1.476 -5.678 1.00 0.00 O ATOM 137 CB TYR A 10 -8.985 0.063 -4.300 1.00 0.00 C ATOM 138 CG TYR A 10 -9.986 -0.733 -3.493 1.00 0.00 C ATOM 139 CD1 TYR A 10 -9.759 -2.071 -3.191 1.00 0.00 C ATOM 140 CD2 TYR A 10 -11.159 -0.148 -3.033 1.00 0.00 C ATOM 141 CE1 TYR A 10 -10.673 -2.801 -2.454 1.00 0.00 C ATOM 142 CE2 TYR A 10 -12.077 -0.872 -2.296 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.829 -2.198 -2.010 1.00 0.00 C ATOM 144 OH TYR A 10 -12.740 -2.921 -1.276 1.00 0.00 O ATOM 0 HA TYR A 10 -7.542 -0.227 -2.733 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.261 1.117 -4.267 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.042 -0.249 -5.343 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.854 -2.548 -3.538 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.357 0.890 -3.255 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.481 -3.839 -2.227 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.984 -0.402 -1.946 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.499 -2.348 -1.040 1.00 0.00 H new ATOM 154 N CYS A 11 -6.323 -2.179 -3.632 1.00 0.00 N ATOM 155 CA CYS A 11 -5.681 -3.392 -4.125 1.00 0.00 C ATOM 156 C CYS A 11 -6.704 -4.511 -4.296 1.00 0.00 C ATOM 157 O CYS A 11 -6.972 -5.267 -3.362 1.00 0.00 O ATOM 158 CB CYS A 11 -4.573 -3.837 -3.167 1.00 0.00 C ATOM 159 SG CYS A 11 -3.509 -5.164 -3.827 1.00 0.00 S ATOM 0 H CYS A 11 -6.284 -2.062 -2.619 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.239 -3.173 -5.097 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.952 -2.976 -2.921 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.027 -4.178 -2.237 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.288 -6.045 -2.897 1.00 0.00 H new ATOM 164 N SER A 12 -7.274 -4.608 -5.494 1.00 0.00 N ATOM 165 CA SER A 12 -8.272 -5.632 -5.788 1.00 0.00 C ATOM 166 C SER A 12 -7.760 -7.022 -5.424 1.00 0.00 C ATOM 167 O SER A 12 -8.536 -7.901 -5.050 1.00 0.00 O ATOM 168 CB SER A 12 -8.652 -5.589 -7.270 1.00 0.00 C ATOM 169 OG SER A 12 -7.591 -6.062 -8.083 1.00 0.00 O ATOM 0 H SER A 12 -7.062 -3.990 -6.277 1.00 0.00 H new ATOM 0 HA SER A 12 -9.155 -5.424 -5.183 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.542 -6.196 -7.438 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.905 -4.568 -7.554 1.00 0.00 H new ATOM 0 HG SER A 12 -7.859 -6.026 -9.025 1.00 0.00 H new ATOM 175 N THR A 13 -6.450 -7.213 -5.534 1.00 0.00 N ATOM 176 CA THR A 13 -5.836 -8.495 -5.214 1.00 0.00 C ATOM 177 C THR A 13 -5.934 -8.787 -3.720 1.00 0.00 C ATOM 178 O THR A 13 -6.119 -9.934 -3.312 1.00 0.00 O ATOM 179 CB THR A 13 -4.370 -8.505 -5.652 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.210 -7.818 -6.880 1.00 0.00 O ATOM 181 CG2 THR A 13 -3.807 -9.898 -5.828 1.00 0.00 C ATOM 0 H THR A 13 -5.793 -6.496 -5.842 1.00 0.00 H new ATOM 0 HA THR A 13 -6.375 -9.273 -5.754 1.00 0.00 H new ATOM 0 HB THR A 13 -3.825 -8.010 -4.848 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.266 -7.834 -7.143 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.764 -9.832 -6.139 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.871 -10.438 -4.883 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.380 -10.429 -6.589 1.00 0.00 H new ATOM 189 N CYS A 14 -5.807 -7.742 -2.910 1.00 0.00 N ATOM 190 CA CYS A 14 -5.878 -7.880 -1.463 1.00 0.00 C ATOM 191 C CYS A 14 -7.299 -7.645 -0.956 1.00 0.00 C ATOM 192 O CYS A 14 -7.662 -8.095 0.131 1.00 0.00 O ATOM 193 CB CYS A 14 -4.922 -6.890 -0.802 1.00 0.00 C ATOM 194 SG CYS A 14 -3.176 -7.410 -0.826 1.00 0.00 S ATOM 0 H CYS A 14 -5.654 -6.787 -3.234 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.588 -8.898 -1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.010 -5.927 -1.304 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.231 -6.739 0.232 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.412 -6.362 -0.919 1.00 0.00 H new ATOM 199 N ASP A 15 -8.100 -6.932 -1.746 1.00 0.00 N ATOM 200 CA ASP A 15 -9.480 -6.633 -1.375 1.00 0.00 C ATOM 201 C ASP A 15 -9.528 -5.582 -0.269 1.00 0.00 C ATOM 202 O ASP A 15 -10.305 -5.699 0.680 1.00 0.00 O ATOM 203 CB ASP A 15 -10.205 -7.904 -0.924 1.00 0.00 C ATOM 204 CG ASP A 15 -11.676 -7.893 -1.291 1.00 0.00 C ATOM 205 OD1 ASP A 15 -11.991 -7.638 -2.473 1.00 0.00 O ATOM 206 OD2 ASP A 15 -12.513 -8.135 -0.396 1.00 0.00 O ATOM 0 H ASP A 15 -7.815 -6.551 -2.648 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.986 -6.235 -2.254 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.727 -8.772 -1.378 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.104 -8.013 0.156 1.00 0.00 H new ATOM 211 N ILE A 16 -8.691 -4.557 -0.398 1.00 0.00 N ATOM 212 CA ILE A 16 -8.637 -3.484 0.587 1.00 0.00 C ATOM 213 C ILE A 16 -8.321 -2.148 -0.076 1.00 0.00 C ATOM 214 O ILE A 16 -7.855 -2.104 -1.215 1.00 0.00 O ATOM 215 CB ILE A 16 -7.579 -3.764 1.676 1.00 0.00 C ATOM 216 CG1 ILE A 16 -7.569 -5.249 2.047 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.846 -2.908 2.905 1.00 0.00 C ATOM 218 CD1 ILE A 16 -6.543 -5.601 3.102 1.00 0.00 C ATOM 0 H ILE A 16 -8.041 -4.448 -1.176 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.621 -3.437 1.053 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.597 -3.504 1.280 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.559 -5.532 2.405 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.374 -5.838 1.151 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -7.092 -3.116 3.664 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.803 -1.854 2.631 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.834 -3.140 3.302 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.592 -6.669 3.315 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.547 -5.349 2.739 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.750 -5.039 4.013 1.00 0.00 H new ATOM 230 N SER A 17 -8.578 -1.060 0.642 1.00 0.00 N ATOM 231 CA SER A 17 -8.320 0.278 0.121 1.00 0.00 C ATOM 232 C SER A 17 -7.482 1.093 1.101 1.00 0.00 C ATOM 233 O SER A 17 -7.475 0.823 2.302 1.00 0.00 O ATOM 234 CB SER A 17 -9.639 1.000 -0.164 1.00 0.00 C ATOM 235 OG SER A 17 -10.712 0.402 0.545 1.00 0.00 O ATOM 0 H SER A 17 -8.964 -1.078 1.586 1.00 0.00 H new ATOM 0 HA SER A 17 -7.761 0.176 -0.809 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.552 2.049 0.119 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.847 0.975 -1.234 1.00 0.00 H new ATOM 0 HG SER A 17 -11.309 -0.051 -0.086 1.00 0.00 H new ATOM 241 N PHE A 18 -6.777 2.092 0.580 1.00 0.00 N ATOM 242 CA PHE A 18 -5.935 2.948 1.408 1.00 0.00 C ATOM 243 C PHE A 18 -6.233 4.421 1.146 1.00 0.00 C ATOM 244 O PHE A 18 -6.048 4.915 0.034 1.00 0.00 O ATOM 245 CB PHE A 18 -4.457 2.659 1.139 1.00 0.00 C ATOM 246 CG PHE A 18 -4.129 1.193 1.105 1.00 0.00 C ATOM 247 CD1 PHE A 18 -4.462 0.371 2.170 1.00 0.00 C ATOM 248 CD2 PHE A 18 -3.489 0.638 0.010 1.00 0.00 C ATOM 249 CE1 PHE A 18 -4.163 -0.978 2.142 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.187 -0.710 -0.025 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.525 -1.519 1.043 1.00 0.00 C ATOM 0 H PHE A 18 -6.772 2.329 -0.412 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.156 2.731 2.453 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.175 3.108 0.187 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.855 3.140 1.910 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.961 0.789 3.032 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.223 1.266 -0.827 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.428 -1.608 2.978 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.688 -1.130 -0.885 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.291 -2.573 1.018 1.00 0.00 H new ATOM 261 N ASN A 19 -6.697 5.118 2.179 1.00 0.00 N ATOM 262 CA ASN A 19 -7.024 6.535 2.064 1.00 0.00 C ATOM 263 C ASN A 19 -5.818 7.338 1.588 1.00 0.00 C ATOM 264 O ASN A 19 -5.958 8.295 0.826 1.00 0.00 O ATOM 265 CB ASN A 19 -7.514 7.078 3.407 1.00 0.00 C ATOM 266 CG ASN A 19 -8.151 8.447 3.280 1.00 0.00 C ATOM 267 OD1 ASN A 19 -9.376 8.577 3.271 1.00 0.00 O ATOM 268 ND2 ASN A 19 -7.322 9.479 3.180 1.00 0.00 N ATOM 0 H ASN A 19 -6.855 4.724 3.106 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.819 6.638 1.326 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.236 6.383 3.835 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.675 7.134 4.101 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.693 10.425 3.091 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.314 9.326 3.192 1.00 0.00 H new ATOM 275 N TYR A 20 -4.633 6.944 2.042 1.00 0.00 N ATOM 276 CA TYR A 20 -3.401 7.628 1.663 1.00 0.00 C ATOM 277 C TYR A 20 -2.771 6.974 0.439 1.00 0.00 C ATOM 278 O TYR A 20 -2.491 5.774 0.438 1.00 0.00 O ATOM 279 CB TYR A 20 -2.409 7.622 2.827 1.00 0.00 C ATOM 280 CG TYR A 20 -3.035 7.963 4.161 1.00 0.00 C ATOM 281 CD1 TYR A 20 -3.584 9.217 4.392 1.00 0.00 C ATOM 282 CD2 TYR A 20 -3.077 7.028 5.188 1.00 0.00 C ATOM 283 CE1 TYR A 20 -4.157 9.532 5.610 1.00 0.00 C ATOM 284 CE2 TYR A 20 -3.649 7.335 6.408 1.00 0.00 C ATOM 285 CZ TYR A 20 -4.187 8.587 6.614 1.00 0.00 C ATOM 286 OH TYR A 20 -4.757 8.897 7.828 1.00 0.00 O ATOM 0 H TYR A 20 -4.499 6.154 2.673 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.650 8.660 1.414 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.947 6.637 2.894 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.612 8.335 2.617 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.563 9.959 3.607 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.656 6.046 5.030 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.579 10.513 5.774 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.674 6.597 7.196 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.698 8.122 8.425 1.00 0.00 H new ATOM 296 N VAL A 21 -2.549 7.769 -0.603 1.00 0.00 N ATOM 297 CA VAL A 21 -1.951 7.266 -1.834 1.00 0.00 C ATOM 298 C VAL A 21 -0.584 6.648 -1.567 1.00 0.00 C ATOM 299 O VAL A 21 -0.226 5.630 -2.158 1.00 0.00 O ATOM 300 CB VAL A 21 -1.801 8.382 -2.884 1.00 0.00 C ATOM 301 CG1 VAL A 21 -1.363 7.805 -4.221 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.103 9.155 -3.031 1.00 0.00 C ATOM 0 H VAL A 21 -2.774 8.764 -0.619 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.624 6.501 -2.222 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.030 9.073 -2.543 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.263 8.610 -4.949 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.404 7.301 -4.103 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.108 7.090 -4.570 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.978 9.940 -3.777 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.895 8.476 -3.347 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.370 9.604 -2.074 1.00 0.00 H new ATOM 312 N LYS A 22 0.176 7.268 -0.669 1.00 0.00 N ATOM 313 CA LYS A 22 1.504 6.774 -0.321 1.00 0.00 C ATOM 314 C LYS A 22 1.436 5.318 0.130 1.00 0.00 C ATOM 315 O LYS A 22 2.367 4.543 -0.089 1.00 0.00 O ATOM 316 CB LYS A 22 2.123 7.634 0.783 1.00 0.00 C ATOM 317 CG LYS A 22 1.155 7.973 1.905 1.00 0.00 C ATOM 318 CD LYS A 22 0.728 9.431 1.855 1.00 0.00 C ATOM 319 CE LYS A 22 1.883 10.363 2.187 1.00 0.00 C ATOM 320 NZ LYS A 22 1.421 11.599 2.874 1.00 0.00 N ATOM 0 H LYS A 22 -0.105 8.112 -0.170 1.00 0.00 H new ATOM 0 HA LYS A 22 2.132 6.835 -1.210 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.982 7.110 1.202 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.497 8.559 0.345 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.275 7.333 1.833 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.624 7.763 2.866 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.345 9.665 0.862 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.088 9.596 2.559 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.599 9.841 2.822 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.407 10.632 1.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.239 12.207 3.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.757 12.111 2.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.943 11.345 3.762 1.00 0.00 H new ATOM 334 N THR A 23 0.322 4.955 0.754 1.00 0.00 N ATOM 335 CA THR A 23 0.119 3.594 1.231 1.00 0.00 C ATOM 336 C THR A 23 0.043 2.621 0.062 1.00 0.00 C ATOM 337 O THR A 23 0.720 1.594 0.048 1.00 0.00 O ATOM 338 CB THR A 23 -1.165 3.509 2.052 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.209 4.539 3.023 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.331 2.189 2.773 1.00 0.00 C ATOM 0 H THR A 23 -0.456 5.587 0.942 1.00 0.00 H new ATOM 0 HA THR A 23 0.967 3.323 1.860 1.00 0.00 H new ATOM 0 HB THR A 23 -1.975 3.612 1.330 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.040 4.468 3.537 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.264 2.197 3.337 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.354 1.377 2.046 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.495 2.040 3.457 1.00 0.00 H new ATOM 348 N TYR A 24 -0.787 2.957 -0.921 1.00 0.00 N ATOM 349 CA TYR A 24 -0.953 2.119 -2.101 1.00 0.00 C ATOM 350 C TYR A 24 0.375 1.938 -2.817 1.00 0.00 C ATOM 351 O TYR A 24 0.672 0.865 -3.341 1.00 0.00 O ATOM 352 CB TYR A 24 -1.977 2.738 -3.052 1.00 0.00 C ATOM 353 CG TYR A 24 -2.490 1.780 -4.103 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.320 0.720 -3.759 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.144 1.937 -5.439 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.789 -0.157 -4.718 1.00 0.00 C ATOM 357 CE2 TYR A 24 -2.610 1.063 -6.403 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.431 0.018 -6.038 1.00 0.00 C ATOM 359 OH TYR A 24 -3.898 -0.853 -6.995 1.00 0.00 O ATOM 0 H TYR A 24 -1.355 3.804 -0.923 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.314 1.142 -1.779 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.820 3.111 -2.471 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.526 3.598 -3.547 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.603 0.580 -2.726 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.501 2.755 -5.729 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.433 -0.976 -4.435 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.332 1.198 -7.438 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.554 -0.589 -7.874 1.00 0.00 H new ATOM 369 N LEU A 25 1.173 2.997 -2.825 1.00 0.00 N ATOM 370 CA LEU A 25 2.479 2.957 -3.468 1.00 0.00 C ATOM 371 C LEU A 25 3.407 2.021 -2.709 1.00 0.00 C ATOM 372 O LEU A 25 3.929 1.055 -3.267 1.00 0.00 O ATOM 373 CB LEU A 25 3.085 4.360 -3.539 1.00 0.00 C ATOM 374 CG LEU A 25 2.797 5.123 -4.834 1.00 0.00 C ATOM 375 CD1 LEU A 25 3.531 4.484 -6.003 1.00 0.00 C ATOM 376 CD2 LEU A 25 1.300 5.170 -5.104 1.00 0.00 C ATOM 0 H LEU A 25 0.940 3.892 -2.395 1.00 0.00 H new ATOM 0 HA LEU A 25 2.355 2.583 -4.484 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.710 4.945 -2.699 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.165 4.280 -3.414 1.00 0.00 H new ATOM 0 HG LEU A 25 3.157 6.145 -4.719 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.315 5.039 -6.916 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.604 4.502 -5.813 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.201 3.452 -6.120 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.114 5.716 -6.029 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.915 4.155 -5.199 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.797 5.673 -4.278 1.00 0.00 H new ATOM 388 N ALA A 26 3.594 2.306 -1.430 1.00 0.00 N ATOM 389 CA ALA A 26 4.442 1.487 -0.582 1.00 0.00 C ATOM 390 C ALA A 26 3.877 0.077 -0.449 1.00 0.00 C ATOM 391 O ALA A 26 4.588 -0.855 -0.074 1.00 0.00 O ATOM 392 CB ALA A 26 4.601 2.129 0.788 1.00 0.00 C ATOM 0 H ALA A 26 3.167 3.102 -0.956 1.00 0.00 H new ATOM 0 HA ALA A 26 5.424 1.416 -1.049 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.239 1.503 1.411 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.055 3.114 0.678 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.623 2.231 1.258 1.00 0.00 H new ATOM 398 N HIS A 27 2.592 -0.070 -0.760 1.00 0.00 N ATOM 399 CA HIS A 27 1.926 -1.365 -0.678 1.00 0.00 C ATOM 400 C HIS A 27 2.389 -2.282 -1.803 1.00 0.00 C ATOM 401 O HIS A 27 2.923 -3.363 -1.555 1.00 0.00 O ATOM 402 CB HIS A 27 0.408 -1.183 -0.738 1.00 0.00 C ATOM 403 CG HIS A 27 -0.357 -2.468 -0.657 1.00 0.00 C ATOM 404 ND1 HIS A 27 -0.889 -2.972 0.509 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.682 -3.355 -1.632 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.505 -4.125 0.214 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.410 -4.402 -1.072 1.00 0.00 N ATOM 0 H HIS A 27 1.991 0.693 -1.071 1.00 0.00 H new ATOM 0 HA HIS A 27 2.190 -1.827 0.273 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.096 -0.533 0.080 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.149 -0.674 -1.666 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -0.825 -2.544 1.433 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.418 -3.263 -2.675 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.013 -4.747 0.936 1.00 0.00 H new ATOM 415 N LYS A 28 2.184 -1.847 -3.040 1.00 0.00 N ATOM 416 CA LYS A 28 2.587 -2.636 -4.198 1.00 0.00 C ATOM 417 C LYS A 28 4.106 -2.756 -4.276 1.00 0.00 C ATOM 418 O LYS A 28 4.635 -3.636 -4.954 1.00 0.00 O ATOM 419 CB LYS A 28 2.046 -2.010 -5.484 1.00 0.00 C ATOM 420 CG LYS A 28 0.533 -2.085 -5.608 1.00 0.00 C ATOM 421 CD LYS A 28 0.055 -3.521 -5.746 1.00 0.00 C ATOM 422 CE LYS A 28 -1.450 -3.590 -5.942 1.00 0.00 C ATOM 423 NZ LYS A 28 -2.176 -2.706 -4.987 1.00 0.00 N ATOM 0 H LYS A 28 1.743 -0.956 -3.267 1.00 0.00 H new ATOM 0 HA LYS A 28 2.168 -3.636 -4.086 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.354 -0.965 -5.527 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.498 -2.511 -6.340 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.072 -1.630 -4.731 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.209 -1.508 -6.474 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.555 -3.992 -6.592 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.333 -4.085 -4.856 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.697 -3.301 -6.964 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.786 -4.619 -5.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.975 -3.226 -4.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.528 -2.405 -4.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.533 -1.869 -5.491 1.00 0.00 H new ATOM 437 N GLN A 29 4.804 -1.865 -3.576 1.00 0.00 N ATOM 438 CA GLN A 29 6.260 -1.875 -3.569 1.00 0.00 C ATOM 439 C GLN A 29 6.795 -3.158 -2.941 1.00 0.00 C ATOM 440 O GLN A 29 7.462 -3.952 -3.604 1.00 0.00 O ATOM 441 CB GLN A 29 6.795 -0.660 -2.809 1.00 0.00 C ATOM 442 CG GLN A 29 7.030 0.555 -3.692 1.00 0.00 C ATOM 443 CD GLN A 29 7.014 1.855 -2.912 1.00 0.00 C ATOM 444 OE1 GLN A 29 7.626 1.962 -1.850 1.00 0.00 O ATOM 445 NE2 GLN A 29 6.310 2.852 -3.438 1.00 0.00 N ATOM 0 H GLN A 29 4.384 -1.129 -3.008 1.00 0.00 H new ATOM 0 HA GLN A 29 6.603 -1.829 -4.603 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.090 -0.395 -2.021 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.731 -0.931 -2.321 1.00 0.00 H new ATOM 0 HG2 GLN A 29 7.990 0.451 -4.198 1.00 0.00 H new ATOM 0 HG3 GLN A 29 6.263 0.591 -4.466 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.818 2.718 -4.321 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.262 3.751 -2.958 1.00 0.00 H new ATOM 454 N PHE A 30 6.510 -3.352 -1.657 1.00 0.00 N ATOM 455 CA PHE A 30 6.978 -4.535 -0.945 1.00 0.00 C ATOM 456 C PHE A 30 6.079 -4.883 0.238 1.00 0.00 C ATOM 457 O PHE A 30 6.506 -5.566 1.169 1.00 0.00 O ATOM 458 CB PHE A 30 8.398 -4.309 -0.441 1.00 0.00 C ATOM 459 CG PHE A 30 8.717 -2.871 -0.139 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.848 -2.099 0.614 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.884 -2.292 -0.613 1.00 0.00 C ATOM 462 CE1 PHE A 30 8.136 -0.776 0.892 1.00 0.00 C ATOM 463 CE2 PHE A 30 10.177 -0.969 -0.338 1.00 0.00 C ATOM 464 CZ PHE A 30 9.302 -0.211 0.414 1.00 0.00 C ATOM 0 H PHE A 30 5.959 -2.707 -1.090 1.00 0.00 H new ATOM 0 HA PHE A 30 6.953 -5.368 -1.648 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.551 -4.902 0.461 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.101 -4.677 -1.188 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.934 -2.536 0.989 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.571 -2.880 -1.203 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.451 -0.185 1.482 1.00 0.00 H new ATOM 0 HE2 PHE A 30 11.090 -0.529 -0.711 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.529 0.823 0.628 1.00 0.00 H new ATOM 474 N TYR A 31 4.841 -4.413 0.206 1.00 0.00 N ATOM 475 CA TYR A 31 3.899 -4.683 1.288 1.00 0.00 C ATOM 476 C TYR A 31 2.811 -5.653 0.839 1.00 0.00 C ATOM 477 O TYR A 31 2.253 -6.394 1.650 1.00 0.00 O ATOM 478 CB TYR A 31 3.270 -3.380 1.785 1.00 0.00 C ATOM 479 CG TYR A 31 3.365 -3.194 3.283 1.00 0.00 C ATOM 480 CD1 TYR A 31 2.542 -3.909 4.144 1.00 0.00 C ATOM 481 CD2 TYR A 31 4.278 -2.305 3.836 1.00 0.00 C ATOM 482 CE1 TYR A 31 2.625 -3.743 5.513 1.00 0.00 C ATOM 483 CE2 TYR A 31 4.368 -2.134 5.204 1.00 0.00 C ATOM 484 CZ TYR A 31 3.540 -2.854 6.039 1.00 0.00 C ATOM 485 OH TYR A 31 3.625 -2.685 7.401 1.00 0.00 O ATOM 0 H TYR A 31 4.464 -3.845 -0.553 1.00 0.00 H new ATOM 0 HA TYR A 31 4.451 -5.145 2.107 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.758 -2.540 1.291 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.221 -3.357 1.490 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.825 -4.606 3.736 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.928 -1.738 3.186 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.977 -4.306 6.168 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.084 -1.439 5.618 1.00 0.00 H new ATOM 0 HH TYR A 31 4.319 -2.025 7.606 1.00 0.00 H new ATOM 495 N CYS A 32 2.511 -5.643 -0.455 1.00 0.00 N ATOM 496 CA CYS A 32 1.489 -6.522 -1.006 1.00 0.00 C ATOM 497 C CYS A 32 1.912 -7.982 -0.900 1.00 0.00 C ATOM 498 O CYS A 32 2.872 -8.409 -1.541 1.00 0.00 O ATOM 499 CB CYS A 32 1.215 -6.165 -2.468 1.00 0.00 C ATOM 500 SG CYS A 32 -0.269 -6.962 -3.162 1.00 0.00 S ATOM 0 H CYS A 32 2.961 -5.036 -1.140 1.00 0.00 H new ATOM 0 HA CYS A 32 0.576 -6.384 -0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.107 -5.084 -2.553 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.080 -6.447 -3.068 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.176 -7.069 -2.237 1.00 0.00 H new