USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 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 24 GLN : amide:sc=-6.07e-05 K(o=-0.041,f=-2.8) USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.041 X(o=-0.041,f=-0.41) USER MOD Set 2.1: A 15 CYS SG : rot 90:sc= -0.119 USER MOD Set 2.2: A 18 CYS SG : rot -48:sc= -0.191 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -3.5! K(o=-6.9!,f=-7.9) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -3.11! C(o=-6.9!,f=-7.6!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 139:sc= 0.236 (180deg=-0.296) USER MOD Single : A 16 ASN : amide:sc= -0.0184 X(o=-0.018,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.776 X(o=-0.78,f=-0.96) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -11.008 -5.500 -2.333 1.00 0.00 N ATOM 146 CA TYR A 13 -10.365 -4.370 -1.673 1.00 0.00 C ATOM 147 C TYR A 13 -9.750 -3.419 -2.696 1.00 0.00 C ATOM 148 O TYR A 13 -8.797 -3.768 -3.393 1.00 0.00 O ATOM 149 CB TYR A 13 -9.286 -4.863 -0.707 1.00 0.00 C ATOM 150 CG TYR A 13 -9.777 -5.915 0.262 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.366 -5.556 1.468 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.651 -7.268 -0.028 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.815 -6.513 2.357 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.099 -8.232 0.854 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.680 -7.850 2.045 1.00 0.00 C ATOM 156 OH TYR A 13 -11.126 -8.807 2.928 1.00 0.00 O ATOM 0 HA TYR A 13 -11.127 -3.829 -1.112 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.454 -5.270 -1.282 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.899 -4.014 -0.143 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.475 -4.510 1.715 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.195 -7.571 -0.959 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.269 -6.216 3.291 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.995 -9.279 0.612 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.957 -9.698 2.557 1.00 0.00 H new ATOM 166 N LYS A 14 -10.303 -2.214 -2.781 1.00 0.00 N ATOM 167 CA LYS A 14 -9.811 -1.210 -3.716 1.00 0.00 C ATOM 168 C LYS A 14 -9.092 -0.085 -2.978 1.00 0.00 C ATOM 169 O LYS A 14 -9.465 0.276 -1.861 1.00 0.00 O ATOM 170 CB LYS A 14 -10.968 -0.637 -4.538 1.00 0.00 C ATOM 171 CG LYS A 14 -10.518 0.249 -5.687 1.00 0.00 C ATOM 172 CD LYS A 14 -11.669 1.074 -6.237 1.00 0.00 C ATOM 173 CE LYS A 14 -11.354 1.613 -7.625 1.00 0.00 C ATOM 174 NZ LYS A 14 -11.313 0.529 -8.645 1.00 0.00 N ATOM 0 H LYS A 14 -11.093 -1.909 -2.213 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.101 -1.693 -4.387 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.562 -1.460 -4.936 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.620 -0.062 -3.880 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.723 0.913 -5.346 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.099 -0.368 -6.482 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.570 0.462 -6.279 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.879 1.904 -5.562 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.106 2.349 -7.908 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.394 2.129 -7.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.775 0.856 -9.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.324 0.281 -8.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.812 -0.308 -8.282 1.00 0.00 H new ATOM 188 N CYS A 15 -8.062 0.468 -3.609 1.00 0.00 N ATOM 189 CA CYS A 15 -7.292 1.553 -3.013 1.00 0.00 C ATOM 190 C CYS A 15 -7.991 2.893 -3.220 1.00 0.00 C ATOM 191 O CYS A 15 -8.297 3.278 -4.347 1.00 0.00 O ATOM 192 CB CYS A 15 -5.887 1.600 -3.617 1.00 0.00 C ATOM 193 SG CYS A 15 -4.678 2.523 -2.614 1.00 0.00 S ATOM 0 H CYS A 15 -7.741 0.182 -4.534 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.214 1.365 -1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.527 0.580 -3.753 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.943 2.053 -4.607 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.100 1.713 -1.777 1.00 0.00 H new ATOM 198 N ASN A 16 -8.240 3.600 -2.122 1.00 0.00 N ATOM 199 CA ASN A 16 -8.904 4.897 -2.181 1.00 0.00 C ATOM 200 C ASN A 16 -7.920 5.993 -2.581 1.00 0.00 C ATOM 201 O ASN A 16 -8.267 7.173 -2.602 1.00 0.00 O ATOM 202 CB ASN A 16 -9.537 5.232 -0.829 1.00 0.00 C ATOM 203 CG ASN A 16 -10.486 4.151 -0.351 1.00 0.00 C ATOM 204 OD1 ASN A 16 -10.340 3.624 0.752 1.00 0.00 O ATOM 205 ND2 ASN A 16 -11.466 3.814 -1.182 1.00 0.00 N ATOM 0 H ASN A 16 -7.992 3.296 -1.181 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.688 4.843 -2.937 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.750 5.375 -0.088 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.076 6.176 -0.907 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.135 3.092 -0.915 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.549 4.277 -2.087 1.00 0.00 H new ATOM 212 N GLU A 17 -6.693 5.592 -2.898 1.00 0.00 N ATOM 213 CA GLU A 17 -5.660 6.541 -3.296 1.00 0.00 C ATOM 214 C GLU A 17 -5.511 6.577 -4.815 1.00 0.00 C ATOM 215 O GLU A 17 -5.606 7.638 -5.434 1.00 0.00 O ATOM 216 CB GLU A 17 -4.322 6.173 -2.651 1.00 0.00 C ATOM 217 CG GLU A 17 -4.392 6.037 -1.139 1.00 0.00 C ATOM 218 CD GLU A 17 -4.590 7.369 -0.443 1.00 0.00 C ATOM 219 OE1 GLU A 17 -3.581 8.044 -0.152 1.00 0.00 O ATOM 220 OE2 GLU A 17 -5.757 7.737 -0.188 1.00 0.00 O ATOM 0 H GLU A 17 -6.390 4.618 -2.887 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.961 7.531 -2.953 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.970 5.233 -3.076 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.584 6.934 -2.905 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.211 5.368 -0.876 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.474 5.575 -0.776 1.00 0.00 H new ATOM 227 N CYS A 18 -5.277 5.412 -5.409 1.00 0.00 N ATOM 228 CA CYS A 18 -5.115 5.309 -6.854 1.00 0.00 C ATOM 229 C CYS A 18 -6.319 4.620 -7.489 1.00 0.00 C ATOM 230 O CYS A 18 -6.862 5.091 -8.487 1.00 0.00 O ATOM 231 CB CYS A 18 -3.836 4.538 -7.190 1.00 0.00 C ATOM 232 SG CYS A 18 -3.744 2.884 -6.433 1.00 0.00 S ATOM 0 H CYS A 18 -5.195 4.525 -4.911 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.041 6.318 -7.260 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.760 4.435 -8.272 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.976 5.123 -6.865 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.042 2.967 -5.170 1.00 0.00 H new ATOM 237 N GLY A 19 -6.731 3.500 -6.902 1.00 0.00 N ATOM 238 CA GLY A 19 -7.868 2.765 -7.423 1.00 0.00 C ATOM 239 C GLY A 19 -7.524 1.327 -7.759 1.00 0.00 C ATOM 240 O GLY A 19 -8.275 0.648 -8.459 1.00 0.00 O ATOM 0 H GLY A 19 -6.297 3.089 -6.075 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.674 2.781 -6.689 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.241 3.265 -8.317 1.00 0.00 H new ATOM 244 N LYS A 20 -6.383 0.862 -7.261 1.00 0.00 N ATOM 245 CA LYS A 20 -5.939 -0.504 -7.511 1.00 0.00 C ATOM 246 C LYS A 20 -6.662 -1.488 -6.596 1.00 0.00 C ATOM 247 O LYS A 20 -6.892 -1.203 -5.420 1.00 0.00 O ATOM 248 CB LYS A 20 -4.427 -0.617 -7.306 1.00 0.00 C ATOM 249 CG LYS A 20 -3.771 -1.671 -8.180 1.00 0.00 C ATOM 250 CD LYS A 20 -2.278 -1.766 -7.914 1.00 0.00 C ATOM 251 CE LYS A 20 -1.740 -3.150 -8.244 1.00 0.00 C ATOM 252 NZ LYS A 20 -0.273 -3.246 -8.005 1.00 0.00 N ATOM 0 H LYS A 20 -5.749 1.412 -6.681 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.179 -0.753 -8.545 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.968 0.350 -7.511 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.227 -0.849 -6.260 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.237 -2.639 -7.995 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.940 -1.431 -9.230 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.753 -1.019 -8.509 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.079 -1.537 -6.867 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.256 -3.894 -7.638 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.954 -3.384 -9.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.055 -4.204 -8.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.222 -2.553 -8.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.071 -3.048 -7.004 1.00 0.00 H new ATOM 266 N VAL A 21 -7.016 -2.647 -7.142 1.00 0.00 N ATOM 267 CA VAL A 21 -7.710 -3.674 -6.374 1.00 0.00 C ATOM 268 C VAL A 21 -6.799 -4.865 -6.101 1.00 0.00 C ATOM 269 O VAL A 21 -5.970 -5.231 -6.935 1.00 0.00 O ATOM 270 CB VAL A 21 -8.973 -4.164 -7.105 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.720 -5.182 -6.257 1.00 0.00 C ATOM 272 CG2 VAL A 21 -9.873 -2.990 -7.459 1.00 0.00 C ATOM 0 H VAL A 21 -6.834 -2.898 -8.114 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.001 -3.219 -5.427 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.669 -4.652 -8.031 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.610 -5.517 -6.790 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.072 -6.036 -6.059 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.014 -4.723 -5.313 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.761 -3.355 -7.975 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.170 -2.472 -6.547 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.333 -2.301 -8.108 1.00 0.00 H new ATOM 282 N PHE A 22 -6.959 -5.469 -4.928 1.00 0.00 N ATOM 283 CA PHE A 22 -6.150 -6.620 -4.544 1.00 0.00 C ATOM 284 C PHE A 22 -7.020 -7.720 -3.942 1.00 0.00 C ATOM 285 O PHE A 22 -7.790 -7.480 -3.011 1.00 0.00 O ATOM 286 CB PHE A 22 -5.072 -6.202 -3.542 1.00 0.00 C ATOM 287 CG PHE A 22 -4.361 -4.934 -3.921 1.00 0.00 C ATOM 288 CD1 PHE A 22 -5.010 -3.712 -3.849 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.043 -4.964 -4.348 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.358 -2.544 -4.198 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.386 -3.800 -4.698 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.044 -2.588 -4.621 1.00 0.00 C ATOM 0 H PHE A 22 -7.641 -5.181 -4.227 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.670 -7.010 -5.442 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.529 -6.073 -2.561 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.341 -7.006 -3.450 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.037 -3.671 -3.517 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.523 -5.909 -4.408 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.876 -1.598 -4.140 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.359 -3.838 -5.031 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.532 -1.676 -4.891 1.00 0.00 H new ATOM 302 N THR A 23 -6.894 -8.928 -4.481 1.00 0.00 N ATOM 303 CA THR A 23 -7.669 -10.065 -4.000 1.00 0.00 C ATOM 304 C THR A 23 -7.628 -10.154 -2.479 1.00 0.00 C ATOM 305 O THR A 23 -8.633 -10.467 -1.841 1.00 0.00 O ATOM 306 CB THR A 23 -7.152 -11.389 -4.594 1.00 0.00 C ATOM 307 OG1 THR A 23 -7.063 -11.285 -6.020 1.00 0.00 O ATOM 308 CG2 THR A 23 -8.069 -12.544 -4.221 1.00 0.00 C ATOM 0 H THR A 23 -6.262 -9.145 -5.252 1.00 0.00 H new ATOM 0 HA THR A 23 -8.697 -9.906 -4.325 1.00 0.00 H new ATOM 0 HB THR A 23 -6.162 -11.584 -4.182 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.732 -12.130 -6.390 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.684 -13.468 -4.652 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.111 -12.639 -3.136 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.070 -12.353 -4.608 1.00 0.00 H new ATOM 316 N GLN A 24 -6.462 -9.875 -1.905 1.00 0.00 N ATOM 317 CA GLN A 24 -6.293 -9.924 -0.458 1.00 0.00 C ATOM 318 C GLN A 24 -6.052 -8.529 0.109 1.00 0.00 C ATOM 319 O GLN A 24 -5.180 -7.800 -0.361 1.00 0.00 O ATOM 320 CB GLN A 24 -5.128 -10.845 -0.090 1.00 0.00 C ATOM 321 CG GLN A 24 -5.346 -12.293 -0.497 1.00 0.00 C ATOM 322 CD GLN A 24 -4.105 -13.144 -0.314 1.00 0.00 C ATOM 323 OE1 GLN A 24 -2.981 -12.659 -0.446 1.00 0.00 O ATOM 324 NE2 GLN A 24 -4.302 -14.421 -0.009 1.00 0.00 N ATOM 0 H GLN A 24 -5.621 -9.613 -2.420 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.211 -10.320 -0.023 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.219 -10.475 -0.565 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.966 -10.799 0.987 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.160 -12.713 0.093 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.657 -12.330 -1.541 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.251 -14.781 0.091 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.504 -15.042 0.126 1.00 0.00 H new ATOM 333 N ASN A 25 -6.832 -8.165 1.122 1.00 0.00 N ATOM 334 CA ASN A 25 -6.703 -6.856 1.753 1.00 0.00 C ATOM 335 C ASN A 25 -5.249 -6.564 2.109 1.00 0.00 C ATOM 336 O ASN A 25 -4.753 -5.461 1.883 1.00 0.00 O ATOM 337 CB ASN A 25 -7.573 -6.785 3.010 1.00 0.00 C ATOM 338 CG ASN A 25 -6.868 -7.341 4.232 1.00 0.00 C ATOM 339 OD1 ASN A 25 -6.201 -6.609 4.965 1.00 0.00 O ATOM 340 ND2 ASN A 25 -7.012 -8.642 4.457 1.00 0.00 N ATOM 0 H ASN A 25 -7.559 -8.757 1.523 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.042 -6.102 1.042 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.854 -5.748 3.196 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.496 -7.340 2.842 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.561 -9.073 5.264 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.574 -9.210 3.823 1.00 0.00 H new ATOM 347 N SER A 26 -4.571 -7.561 2.668 1.00 0.00 N ATOM 348 CA SER A 26 -3.174 -7.411 3.059 1.00 0.00 C ATOM 349 C SER A 26 -2.359 -6.782 1.934 1.00 0.00 C ATOM 350 O SER A 26 -1.522 -5.910 2.170 1.00 0.00 O ATOM 351 CB SER A 26 -2.580 -8.769 3.437 1.00 0.00 C ATOM 352 OG SER A 26 -3.079 -9.215 4.686 1.00 0.00 O ATOM 0 H SER A 26 -4.966 -8.481 2.860 1.00 0.00 H new ATOM 0 HA SER A 26 -3.134 -6.751 3.925 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.818 -9.501 2.665 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.493 -8.694 3.482 1.00 0.00 H new ATOM 0 HG SER A 26 -2.685 -10.086 4.904 1.00 0.00 H new ATOM 358 N HIS A 27 -2.611 -7.230 0.708 1.00 0.00 N ATOM 359 CA HIS A 27 -1.901 -6.711 -0.457 1.00 0.00 C ATOM 360 C HIS A 27 -2.131 -5.210 -0.608 1.00 0.00 C ATOM 361 O HIS A 27 -1.208 -4.459 -0.927 1.00 0.00 O ATOM 362 CB HIS A 27 -2.355 -7.438 -1.723 1.00 0.00 C ATOM 363 CG HIS A 27 -1.761 -8.804 -1.874 1.00 0.00 C ATOM 364 ND1 HIS A 27 -1.331 -9.308 -3.084 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.524 -9.773 -0.959 1.00 0.00 C ATOM 366 CE1 HIS A 27 -0.858 -10.529 -2.906 1.00 0.00 C ATOM 367 NE2 HIS A 27 -0.962 -10.834 -1.625 1.00 0.00 N ATOM 0 H HIS A 27 -3.301 -7.951 0.495 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.835 -6.885 -0.310 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.442 -7.522 -1.714 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.089 -6.837 -2.593 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.737 -9.721 0.098 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.455 -11.169 -3.677 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.672 -11.715 -1.200 1.00 0.00 H new ATOM 375 N LEU A 28 -3.366 -4.779 -0.378 1.00 0.00 N ATOM 376 CA LEU A 28 -3.718 -3.368 -0.489 1.00 0.00 C ATOM 377 C LEU A 28 -3.060 -2.554 0.621 1.00 0.00 C ATOM 378 O LEU A 28 -2.336 -1.595 0.356 1.00 0.00 O ATOM 379 CB LEU A 28 -5.236 -3.194 -0.434 1.00 0.00 C ATOM 380 CG LEU A 28 -5.741 -1.765 -0.228 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.225 -0.853 -1.330 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.262 -1.739 -0.180 1.00 0.00 C ATOM 0 H LEU A 28 -4.141 -5.387 -0.113 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.352 -3.002 -1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.659 -3.577 -1.362 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.624 -3.815 0.374 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.361 -1.399 0.726 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.594 0.159 -1.167 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.135 -0.848 -1.318 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.575 -1.216 -2.296 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.604 -0.715 -0.033 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.662 -2.124 -1.118 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.611 -2.360 0.645 1.00 0.00 H new ATOM 394 N ALA A 29 -3.317 -2.945 1.865 1.00 0.00 N ATOM 395 CA ALA A 29 -2.746 -2.254 3.016 1.00 0.00 C ATOM 396 C ALA A 29 -1.259 -1.988 2.814 1.00 0.00 C ATOM 397 O ALA A 29 -0.785 -0.870 3.019 1.00 0.00 O ATOM 398 CB ALA A 29 -2.972 -3.065 4.283 1.00 0.00 C ATOM 0 H ALA A 29 -3.916 -3.736 2.102 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.249 -1.293 3.118 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.541 -2.538 5.134 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.042 -3.199 4.443 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.495 -4.040 4.181 1.00 0.00 H new ATOM 404 N ARG A 30 -0.526 -3.021 2.412 1.00 0.00 N ATOM 405 CA ARG A 30 0.909 -2.899 2.185 1.00 0.00 C ATOM 406 C ARG A 30 1.193 -2.028 0.964 1.00 0.00 C ATOM 407 O ARG A 30 2.198 -1.318 0.915 1.00 0.00 O ATOM 408 CB ARG A 30 1.537 -4.281 1.996 1.00 0.00 C ATOM 409 CG ARG A 30 1.115 -4.971 0.710 1.00 0.00 C ATOM 410 CD ARG A 30 1.974 -6.193 0.426 1.00 0.00 C ATOM 411 NE ARG A 30 1.990 -6.533 -0.995 1.00 0.00 N ATOM 412 CZ ARG A 30 2.841 -7.399 -1.533 1.00 0.00 C ATOM 413 NH1 ARG A 30 3.740 -8.010 -0.774 1.00 0.00 N ATOM 414 NH2 ARG A 30 2.794 -7.655 -2.834 1.00 0.00 N ATOM 0 H ARG A 30 -0.903 -3.953 2.237 1.00 0.00 H new ATOM 0 HA ARG A 30 1.351 -2.424 3.061 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.622 -4.182 2.006 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.267 -4.912 2.843 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.069 -5.269 0.782 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.190 -4.271 -0.122 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.993 -6.007 0.766 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.598 -7.041 0.997 1.00 0.00 H new ATOM 0 HE ARG A 30 1.311 -6.081 -1.607 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.780 -7.816 0.227 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.392 -8.675 -1.191 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.104 -7.187 -3.421 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.448 -8.320 -3.247 1.00 0.00 H new ATOM 428 N HIS A 31 0.302 -2.089 -0.020 1.00 0.00 N ATOM 429 CA HIS A 31 0.457 -1.306 -1.241 1.00 0.00 C ATOM 430 C HIS A 31 0.355 0.187 -0.946 1.00 0.00 C ATOM 431 O HIS A 31 1.185 0.977 -1.396 1.00 0.00 O ATOM 432 CB HIS A 31 -0.601 -1.708 -2.268 1.00 0.00 C ATOM 433 CG HIS A 31 -0.971 -0.605 -3.211 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.267 -0.333 -4.365 1.00 0.00 N ATOM 435 CD2 HIS A 31 -1.980 0.297 -3.166 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.826 0.689 -4.988 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.867 1.089 -4.282 1.00 0.00 N ATOM 0 H HIS A 31 -0.535 -2.672 0.004 1.00 0.00 H new ATOM 0 HA HIS A 31 1.446 -1.511 -1.651 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.233 -2.558 -2.843 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.496 -2.042 -1.743 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.733 0.378 -2.396 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.488 1.124 -5.917 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.487 1.861 -4.526 1.00 0.00 H new ATOM 445 N ARG A 32 -0.669 0.567 -0.189 1.00 0.00 N ATOM 446 CA ARG A 32 -0.881 1.966 0.164 1.00 0.00 C ATOM 447 C ARG A 32 0.447 2.662 0.447 1.00 0.00 C ATOM 448 O ARG A 32 0.567 3.877 0.294 1.00 0.00 O ATOM 449 CB ARG A 32 -1.795 2.072 1.386 1.00 0.00 C ATOM 450 CG ARG A 32 -3.180 1.485 1.164 1.00 0.00 C ATOM 451 CD ARG A 32 -3.970 1.416 2.462 1.00 0.00 C ATOM 452 NE ARG A 32 -4.115 2.729 3.085 1.00 0.00 N ATOM 453 CZ ARG A 32 -5.065 3.024 3.965 1.00 0.00 C ATOM 454 NH1 ARG A 32 -5.950 2.104 4.323 1.00 0.00 N ATOM 455 NH2 ARG A 32 -5.131 4.242 4.488 1.00 0.00 N ATOM 0 H ARG A 32 -1.365 -0.074 0.192 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.358 2.461 -0.682 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.324 1.562 2.227 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.895 3.121 1.665 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.722 2.092 0.439 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.089 0.486 0.738 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.957 0.998 2.264 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.470 0.739 3.155 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.450 3.459 2.830 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.902 1.167 3.922 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.679 2.333 4.999 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.452 4.952 4.214 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.861 4.468 5.164 1.00 0.00 H new ATOM 469 N GLY A 33 1.442 1.883 0.861 1.00 0.00 N ATOM 470 CA GLY A 33 2.747 2.443 1.158 1.00 0.00 C ATOM 471 C GLY A 33 3.316 3.236 -0.001 1.00 0.00 C ATOM 472 O GLY A 33 3.845 4.332 0.188 1.00 0.00 O ATOM 0 H GLY A 33 1.367 0.875 0.996 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.671 3.088 2.033 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.435 1.637 1.415 1.00 0.00 H new ATOM 476 N ILE A 34 3.209 2.682 -1.204 1.00 0.00 N ATOM 477 CA ILE A 34 3.719 3.345 -2.398 1.00 0.00 C ATOM 478 C ILE A 34 3.266 4.800 -2.454 1.00 0.00 C ATOM 479 O ILE A 34 3.870 5.624 -3.141 1.00 0.00 O ATOM 480 CB ILE A 34 3.259 2.626 -3.680 1.00 0.00 C ATOM 481 CG1 ILE A 34 1.747 2.773 -3.859 1.00 0.00 C ATOM 482 CG2 ILE A 34 3.652 1.157 -3.634 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.307 2.778 -5.307 1.00 0.00 C ATOM 0 H ILE A 34 2.774 1.776 -1.378 1.00 0.00 H new ATOM 0 HA ILE A 34 4.807 3.308 -2.340 1.00 0.00 H new ATOM 0 HB ILE A 34 3.754 3.088 -4.535 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.247 1.956 -3.339 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.422 3.699 -3.386 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.320 0.663 -4.547 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.735 1.073 -3.549 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.183 0.682 -2.773 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.223 2.885 -5.358 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.779 3.611 -5.828 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.601 1.841 -5.780 1.00 0.00 H new ATOM 495 N HIS A 35 2.198 5.110 -1.725 1.00 0.00 N ATOM 496 CA HIS A 35 1.665 6.467 -1.690 1.00 0.00 C ATOM 497 C HIS A 35 2.341 7.288 -0.595 1.00 0.00 C ATOM 498 O HIS A 35 2.689 8.451 -0.802 1.00 0.00 O ATOM 499 CB HIS A 35 0.153 6.438 -1.462 1.00 0.00 C ATOM 500 CG HIS A 35 -0.611 5.826 -2.595 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.474 6.237 -3.904 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.524 4.826 -2.609 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.271 5.517 -4.674 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.919 4.654 -3.913 1.00 0.00 N ATOM 0 H HIS A 35 1.685 4.440 -1.151 1.00 0.00 H new ATOM 0 HA HIS A 35 1.871 6.937 -2.652 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.058 5.881 -0.549 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.202 7.456 -1.303 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.876 4.268 -1.754 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.375 5.617 -5.744 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.602 3.971 -4.240 1.00 0.00 H new