USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 67 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 2 ASN : amide:sc= -0.0419 X(o=-0.042,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.204 X(o=-0.2,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.165 X(o=-0.16,f=-0.0096) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N ASN A 2 -1.034 8.563 3.157 1.00 14.34 N ATOM 11 CA ASN A 2 -0.883 7.250 3.772 1.00 73.42 C ATOM 12 C ASN A 2 0.190 6.434 3.056 1.00 32.01 C ATOM 13 O ASN A 2 0.793 6.896 2.088 1.00 14.31 O ATOM 14 CB ASN A 2 -2.214 6.495 3.746 1.00 24.20 C ATOM 15 CG ASN A 2 -3.052 6.759 4.983 1.00 51.14 C ATOM 16 OD1 ASN A 2 -4.138 7.330 4.899 1.00 3.44 O ATOM 17 ND2 ASN A 2 -2.547 6.343 6.139 1.00 1.42 N ATOM 0 HA ASN A 2 -0.575 7.395 4.807 1.00 73.42 H new ATOM 0 HB2 ASN A 2 -2.777 6.787 2.860 1.00 24.20 H new ATOM 0 HB3 ASN A 2 -2.021 5.426 3.663 1.00 24.20 H new ATOM 0 HD21 ASN A 2 -3.065 6.493 7.005 1.00 1.42 H new ATOM 0 HD22 ASN A 2 -1.642 5.874 6.161 1.00 1.42 H new ATOM 24 N HIS A 3 0.422 5.217 3.540 1.00 12.12 N ATOM 25 CA HIS A 3 1.421 4.336 2.945 1.00 65.41 C ATOM 26 C HIS A 3 0.863 3.636 1.710 1.00 5.33 C ATOM 27 O HIS A 3 -0.218 3.976 1.229 1.00 34.42 O ATOM 28 CB HIS A 3 1.889 3.296 3.965 1.00 4.54 C ATOM 29 CG HIS A 3 3.385 3.180 4.062 1.00 42.43 C ATOM 30 ND1 HIS A 3 4.151 4.052 4.818 1.00 20.50 N ATOM 31 CD2 HIS A 3 4.229 2.281 3.485 1.00 72.25 C ATOM 32 CE1 HIS A 3 5.414 3.674 4.688 1.00 24.43 C ATOM 33 NE2 HIS A 3 5.510 2.607 3.891 1.00 4.13 N ATOM 0 H HIS A 3 -0.068 4.819 4.341 1.00 12.12 H new ATOM 0 HA HIS A 3 2.272 4.947 2.643 1.00 65.41 H new ATOM 0 HB2 HIS A 3 1.489 3.555 4.945 1.00 4.54 H new ATOM 0 HB3 HIS A 3 1.474 2.324 3.697 1.00 4.54 H new ATOM 0 HD2 HIS A 3 3.950 1.466 2.833 1.00 72.25 H new ATOM 0 HE1 HIS A 3 6.252 4.163 5.162 1.00 24.43 H new ATOM 0 HE2 HIS A 3 6.369 2.122 3.630 1.00 4.13 H new ATOM 41 N TRP A 4 1.606 2.661 1.202 1.00 41.14 N ATOM 42 CA TRP A 4 1.186 1.914 0.022 1.00 20.14 C ATOM 43 C TRP A 4 0.839 0.475 0.384 1.00 31.30 C ATOM 44 O TRP A 4 -0.183 -0.056 -0.051 1.00 13.15 O ATOM 45 CB TRP A 4 2.286 1.935 -1.040 1.00 65.21 C ATOM 46 CG TRP A 4 3.622 1.497 -0.520 1.00 15.43 C ATOM 47 CD1 TRP A 4 4.558 2.278 0.097 1.00 4.34 C ATOM 48 CD2 TRP A 4 4.171 0.177 -0.571 1.00 72.23 C ATOM 49 NE1 TRP A 4 5.655 1.523 0.431 1.00 72.24 N ATOM 50 CE2 TRP A 4 5.443 0.229 0.032 1.00 22.15 C ATOM 51 CE3 TRP A 4 3.711 -1.046 -1.069 1.00 65.33 C ATOM 52 CZ2 TRP A 4 6.258 -0.894 0.151 1.00 0.13 C ATOM 53 CZ3 TRP A 4 4.521 -2.160 -0.951 1.00 53.44 C ATOM 54 CH2 TRP A 4 5.783 -2.078 -0.345 1.00 24.01 C ATOM 0 H TRP A 4 2.503 2.368 1.589 1.00 41.14 H new ATOM 0 HA TRP A 4 0.294 2.393 -0.381 1.00 20.14 H new ATOM 0 HB2 TRP A 4 1.995 1.287 -1.867 1.00 65.21 H new ATOM 0 HB3 TRP A 4 2.374 2.944 -1.442 1.00 65.21 H new ATOM 0 HD1 TRP A 4 4.451 3.335 0.293 1.00 4.34 H new ATOM 0 HE1 TRP A 4 6.492 1.869 0.900 1.00 72.24 H new ATOM 0 HE3 TRP A 4 2.741 -1.119 -1.537 1.00 65.33 H new ATOM 0 HZ2 TRP A 4 7.230 -0.833 0.618 1.00 0.13 H new ATOM 0 HZ3 TRP A 4 4.176 -3.110 -1.332 1.00 53.44 H new ATOM 0 HH2 TRP A 4 6.392 -2.967 -0.268 1.00 24.01 H new ATOM 65 N ALA A 5 1.695 -0.154 1.182 1.00 4.31 N ATOM 66 CA ALA A 5 1.478 -1.531 1.604 1.00 33.34 C ATOM 67 C ALA A 5 0.091 -1.706 2.216 1.00 34.20 C ATOM 68 O ALA A 5 -0.493 -2.788 2.157 1.00 43.22 O ATOM 69 CB ALA A 5 2.551 -1.957 2.594 1.00 64.01 C ATOM 0 H ALA A 5 2.547 0.270 1.550 1.00 4.31 H new ATOM 0 HA ALA A 5 1.541 -2.168 0.722 1.00 33.34 H new ATOM 0 HB1 ALA A 5 2.375 -2.988 2.900 1.00 64.01 H new ATOM 0 HB2 ALA A 5 3.531 -1.880 2.124 1.00 64.01 H new ATOM 0 HB3 ALA A 5 2.517 -1.308 3.469 1.00 64.01 H new ATOM 75 N VAL A 6 -0.430 -0.633 2.804 1.00 73.33 N ATOM 76 CA VAL A 6 -1.749 -0.667 3.426 1.00 72.40 C ATOM 77 C VAL A 6 -2.793 -1.224 2.467 1.00 72.22 C ATOM 78 O VAL A 6 -3.776 -1.835 2.888 1.00 64.15 O ATOM 79 CB VAL A 6 -2.185 0.733 3.890 1.00 1.42 C ATOM 80 CG1 VAL A 6 -1.233 1.268 4.948 1.00 10.21 C ATOM 81 CG2 VAL A 6 -2.269 1.684 2.705 1.00 5.32 C ATOM 0 H VAL A 6 0.041 0.270 2.863 1.00 73.33 H new ATOM 0 HA VAL A 6 -1.674 -1.321 4.295 1.00 72.40 H new ATOM 0 HB VAL A 6 -3.176 0.656 4.336 1.00 1.42 H new ATOM 0 HG11 VAL A 6 -1.559 2.259 5.263 1.00 10.21 H new ATOM 0 HG12 VAL A 6 -1.230 0.597 5.807 1.00 10.21 H new ATOM 0 HG13 VAL A 6 -0.227 1.332 4.533 1.00 10.21 H new ATOM 0 HG21 VAL A 6 -2.579 2.670 3.051 1.00 5.32 H new ATOM 0 HG22 VAL A 6 -1.292 1.757 2.227 1.00 5.32 H new ATOM 0 HG23 VAL A 6 -2.997 1.307 1.986 1.00 5.32 H new ATOM 91 N GLY A 7 -2.577 -1.009 1.173 1.00 72.51 N ATOM 92 CA GLY A 7 -3.510 -1.497 0.173 1.00 61.01 C ATOM 93 C GLY A 7 -2.858 -2.443 -0.816 1.00 5.03 C ATOM 94 O GLY A 7 -3.501 -3.363 -1.322 1.00 44.11 O ATOM 0 H GLY A 7 -1.773 -0.506 0.799 1.00 72.51 H new ATOM 0 HA2 GLY A 7 -4.335 -2.007 0.669 1.00 61.01 H new ATOM 0 HA3 GLY A 7 -3.936 -0.651 -0.365 1.00 61.01 H new ATOM 98 N HIS A 8 -1.577 -2.217 -1.093 1.00 4.14 N ATOM 99 CA HIS A 8 -0.839 -3.056 -2.029 1.00 14.04 C ATOM 100 C HIS A 8 -0.459 -4.386 -1.384 1.00 44.32 C ATOM 101 O HIS A 8 -0.166 -5.362 -2.076 1.00 23.12 O ATOM 102 CB HIS A 8 0.416 -2.332 -2.513 1.00 43.22 C ATOM 103 CG HIS A 8 0.414 -2.029 -3.986 1.00 74.51 C ATOM 104 ND1 HIS A 8 1.546 -2.159 -4.773 1.00 55.55 N ATOM 105 CD2 HIS A 8 -0.601 -1.603 -4.790 1.00 22.12 C ATOM 106 CE1 HIS A 8 1.205 -1.818 -6.008 1.00 30.40 C ATOM 107 NE2 HIS A 8 -0.085 -1.474 -6.065 1.00 2.32 N ATOM 0 H HIS A 8 -1.030 -1.460 -0.683 1.00 4.14 H new ATOM 0 HA HIS A 8 -1.484 -3.260 -2.884 1.00 14.04 H new ATOM 0 HB2 HIS A 8 0.521 -1.399 -1.960 1.00 43.22 H new ATOM 0 HB3 HIS A 8 1.289 -2.942 -2.278 1.00 43.22 H new ATOM 0 HD2 HIS A 8 -1.618 -1.404 -4.487 1.00 22.12 H new ATOM 0 HE1 HIS A 8 1.878 -1.818 -6.853 1.00 30.40 H new ATOM 0 HE2 HIS A 8 -0.594 -1.172 -6.896 1.00 2.32 H new ATOM 115 N LEU A 9 -0.464 -4.416 -0.056 1.00 52.14 N ATOM 116 CA LEU A 9 -0.118 -5.625 0.683 1.00 21.54 C ATOM 117 C LEU A 9 -1.263 -6.050 1.598 1.00 12.45 C ATOM 118 O LEU A 9 -1.969 -7.017 1.316 1.00 24.34 O ATOM 119 CB LEU A 9 1.150 -5.399 1.507 1.00 50.51 C ATOM 120 CG LEU A 9 2.474 -5.620 0.775 1.00 62.13 C ATOM 121 CD1 LEU A 9 3.649 -5.311 1.691 1.00 3.32 C ATOM 122 CD2 LEU A 9 2.563 -7.048 0.256 1.00 55.04 C ATOM 0 H LEU A 9 -0.704 -3.617 0.531 1.00 52.14 H new ATOM 0 HA LEU A 9 0.063 -6.422 -0.038 1.00 21.54 H new ATOM 0 HB2 LEU A 9 1.135 -4.378 1.888 1.00 50.51 H new ATOM 0 HB3 LEU A 9 1.121 -6.062 2.371 1.00 50.51 H new ATOM 0 HG LEU A 9 2.515 -4.940 -0.076 1.00 62.13 H new ATOM 0 HD11 LEU A 9 4.583 -5.474 1.153 1.00 3.32 H new ATOM 0 HD12 LEU A 9 3.594 -4.272 2.016 1.00 3.32 H new ATOM 0 HD13 LEU A 9 3.613 -5.965 2.562 1.00 3.32 H new ATOM 0 HD21 LEU A 9 3.512 -7.188 -0.262 1.00 55.04 H new ATOM 0 HD22 LEU A 9 2.500 -7.744 1.093 1.00 55.04 H new ATOM 0 HD23 LEU A 9 1.741 -7.236 -0.435 1.00 55.04 H new ATOM 134 N MET A 10 -1.441 -5.317 2.693 1.00 30.40 N ATOM 135 CA MET A 10 -2.503 -5.617 3.647 1.00 0.03 C ATOM 136 C MET A 10 -3.790 -4.888 3.274 1.00 14.21 C ATOM 137 O MET A 10 -3.917 -4.355 2.171 1.00 43.14 O ATOM 138 CB MET A 10 -2.072 -5.224 5.061 1.00 34.40 C ATOM 139 CG MET A 10 -1.855 -3.730 5.237 1.00 63.14 C ATOM 140 SD MET A 10 -0.758 -3.346 6.616 1.00 72.32 S ATOM 141 CE MET A 10 0.844 -3.565 5.846 1.00 73.33 C ATOM 0 H MET A 10 -0.865 -4.513 2.941 1.00 30.40 H new ATOM 0 HA MET A 10 -2.693 -6.690 3.617 1.00 0.03 H new ATOM 0 HB2 MET A 10 -2.830 -5.559 5.769 1.00 34.40 H new ATOM 0 HB3 MET A 10 -1.150 -5.749 5.310 1.00 34.40 H new ATOM 0 HG2 MET A 10 -1.437 -3.317 4.319 1.00 63.14 H new ATOM 0 HG3 MET A 10 -2.817 -3.243 5.396 1.00 63.14 H new ATOM 0 HE1 MET A 10 1.629 -3.362 6.575 1.00 73.33 H new ATOM 0 HE2 MET A 10 0.938 -4.590 5.487 1.00 73.33 H new ATOM 0 HE3 MET A 10 0.942 -2.876 5.007 1.00 73.33 H new