USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 51 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 18 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 19 HIS : no HD1:sc= -0.0431 X(o=-0.043,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 9.222 2.367 -11.718 1.00 0.00 N ATOM 46 CA PRO A 4 8.115 3.288 -11.525 1.00 0.00 C ATOM 47 C PRO A 4 7.216 2.830 -10.374 1.00 0.00 C ATOM 48 O PRO A 4 6.757 1.689 -10.357 1.00 0.00 O ATOM 49 CB PRO A 4 7.396 3.325 -12.863 1.00 0.00 C ATOM 50 CG PRO A 4 7.843 2.080 -13.611 1.00 0.00 C ATOM 51 CD PRO A 4 9.056 1.514 -12.892 1.00 0.00 C ATOM 0 HA PRO A 4 8.443 4.287 -11.238 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.315 3.331 -12.725 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.651 4.227 -13.419 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.040 1.344 -13.641 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.091 2.324 -14.644 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.898 0.474 -12.607 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.941 1.539 -13.528 1.00 0.00 H new ATOM 59 N PHE A 5 6.990 3.744 -9.442 1.00 0.00 N ATOM 60 CA PHE A 5 6.153 3.447 -8.292 1.00 0.00 C ATOM 61 C PHE A 5 4.760 4.060 -8.454 1.00 0.00 C ATOM 62 O PHE A 5 4.469 4.686 -9.472 1.00 0.00 O ATOM 63 CB PHE A 5 6.832 4.074 -7.072 1.00 0.00 C ATOM 64 CG PHE A 5 7.560 3.066 -6.180 1.00 0.00 C ATOM 65 CD1 PHE A 5 6.894 2.451 -5.166 1.00 0.00 C ATOM 66 CD2 PHE A 5 8.872 2.786 -6.399 1.00 0.00 C ATOM 67 CE1 PHE A 5 7.570 1.516 -4.337 1.00 0.00 C ATOM 68 CE2 PHE A 5 9.548 1.851 -5.571 1.00 0.00 C ATOM 69 CZ PHE A 5 8.881 1.236 -4.557 1.00 0.00 C ATOM 0 H PHE A 5 7.372 4.690 -9.460 1.00 0.00 H new ATOM 0 HA PHE A 5 6.037 2.368 -8.185 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.545 4.825 -7.412 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.081 4.594 -6.478 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.852 2.673 -4.991 1.00 0.00 H new ATOM 0 HD2 PHE A 5 9.401 3.275 -7.204 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.041 1.028 -3.532 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.590 1.628 -5.746 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.394 0.525 -3.927 1.00 0.00 H new ATOM 257 N GLN A 18 0.632 -0.151 -3.194 1.00 0.00 N ATOM 258 CA GLN A 18 0.658 0.947 -2.242 1.00 0.00 C ATOM 259 C GLN A 18 1.386 0.525 -0.965 1.00 0.00 C ATOM 260 O GLN A 18 1.511 1.313 -0.028 1.00 0.00 O ATOM 261 CB GLN A 18 -0.758 1.436 -1.930 1.00 0.00 C ATOM 262 CG GLN A 18 -0.915 2.919 -2.275 1.00 0.00 C ATOM 263 CD GLN A 18 -2.388 3.333 -2.259 1.00 0.00 C ATOM 264 OE1 GLN A 18 -3.257 2.610 -1.800 1.00 0.00 O ATOM 265 NE2 GLN A 18 -2.618 4.532 -2.785 1.00 0.00 N ATOM 0 HA GLN A 18 1.203 1.778 -2.690 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.482 0.849 -2.495 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.976 1.280 -0.874 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.356 3.523 -1.561 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.489 3.114 -3.259 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.843 5.085 -3.152 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.569 4.899 -2.822 1.00 0.00 H new ATOM 274 N HIS A 19 1.848 -0.717 -0.967 1.00 0.00 N ATOM 275 CA HIS A 19 2.559 -1.253 0.179 1.00 0.00 C ATOM 276 C HIS A 19 3.600 -0.239 0.658 1.00 0.00 C ATOM 277 O HIS A 19 3.409 0.418 1.680 1.00 0.00 O ATOM 278 CB HIS A 19 3.169 -2.618 -0.148 1.00 0.00 C ATOM 279 CG HIS A 19 2.514 -3.772 0.572 1.00 0.00 C ATOM 280 ND1 HIS A 19 3.237 -4.754 1.227 1.00 0.00 N ATOM 281 CD2 HIS A 19 1.198 -4.091 0.733 1.00 0.00 C ATOM 282 CE1 HIS A 19 2.383 -5.619 1.755 1.00 0.00 C ATOM 283 NE2 HIS A 19 1.120 -5.207 1.448 1.00 0.00 N ATOM 0 H HIS A 19 1.743 -1.367 -1.746 1.00 0.00 H new ATOM 0 HA HIS A 19 1.860 -1.419 0.998 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.100 -2.787 -1.223 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.229 -2.600 0.104 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.361 -3.530 0.344 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.642 -6.497 2.328 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.258 -5.678 1.722 1.00 0.00 H new ATOM 291 N GLY A 20 4.680 -0.143 -0.104 1.00 0.00 N ATOM 292 CA GLY A 20 5.752 0.780 0.228 1.00 0.00 C ATOM 293 C GLY A 20 7.047 0.398 -0.489 1.00 0.00 C ATOM 294 O GLY A 20 7.514 1.124 -1.365 1.00 0.00 O ATOM 0 H GLY A 20 4.836 -0.690 -0.951 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.463 1.793 -0.051 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.915 0.780 1.306 1.00 0.00 H new ATOM 298 N ARG A 21 7.592 -0.742 -0.090 1.00 0.00 N ATOM 299 CA ARG A 21 8.825 -1.230 -0.683 1.00 0.00 C ATOM 300 C ARG A 21 9.522 -2.207 0.267 1.00 0.00 C ATOM 301 O ARG A 21 10.066 -1.799 1.292 1.00 0.00 O ATOM 302 CB ARG A 21 9.777 -0.075 -1.005 1.00 0.00 C ATOM 303 CG ARG A 21 9.808 0.943 0.136 1.00 0.00 C ATOM 304 CD ARG A 21 9.571 2.362 -0.390 1.00 0.00 C ATOM 305 NE ARG A 21 8.323 2.911 0.184 1.00 0.00 N ATOM 306 CZ ARG A 21 7.729 4.046 -0.245 1.00 0.00 C ATOM 307 NH1 ARG A 21 8.268 4.762 -1.254 1.00 0.00 N ATOM 308 NH2 ARG A 21 6.615 4.445 0.340 1.00 0.00 N ATOM 0 H ARG A 21 7.202 -1.342 0.637 1.00 0.00 H new ATOM 0 HA ARG A 21 8.566 -1.742 -1.610 1.00 0.00 H new ATOM 0 HB2 ARG A 21 10.781 -0.464 -1.178 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.462 0.415 -1.926 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.045 0.692 0.873 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.771 0.896 0.645 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.414 3.002 -0.128 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.506 2.350 -1.478 1.00 0.00 H new ATOM 0 HE ARG A 21 7.884 2.401 0.951 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.130 4.447 -1.699 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.813 5.618 -1.572 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.216 3.899 1.103 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.153 5.300 0.029 1.00 0.00 H new ATOM 321 N ALA A 22 9.485 -3.476 -0.108 1.00 0.00 N ATOM 322 CA ALA A 22 10.106 -4.513 0.698 1.00 0.00 C ATOM 323 C ALA A 22 10.152 -5.817 -0.103 1.00 0.00 C ATOM 324 O ALA A 22 9.355 -6.015 -1.018 1.00 0.00 O ATOM 325 CB ALA A 22 9.339 -4.665 2.013 1.00 0.00 C ATOM 0 H ALA A 22 9.034 -3.810 -0.960 1.00 0.00 H new ATOM 0 HA ALA A 22 11.132 -4.242 0.947 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.805 -5.443 2.618 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.360 -3.721 2.557 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.306 -4.940 1.802 1.00 0.00 H new