USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 72 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.167 X(o=-0.17,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.101 X(o=-0.1,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.226 11.488 3.309 1.00 52.31 N ATOM 2 CA GLY A 1 -0.885 10.962 3.137 1.00 72.14 C ATOM 3 C GLY A 1 -0.681 9.645 3.861 1.00 32.32 C ATOM 4 O GLY A 1 -0.196 9.619 4.991 1.00 52.22 O ATOM 0 H1 GLY A 1 -2.314 12.388 2.796 1.00 52.31 H new ATOM 0 H2 GLY A 1 -2.917 10.807 2.935 1.00 52.31 H new ATOM 0 H3 GLY A 1 -2.409 11.647 4.320 1.00 52.31 H new ATOM 0 HA2 GLY A 1 -0.686 10.823 2.074 1.00 72.14 H new ATOM 0 HA3 GLY A 1 -0.162 11.691 3.504 1.00 72.14 H new ATOM 10 N ASN A 2 -1.055 8.549 3.209 1.00 13.41 N ATOM 11 CA ASN A 2 -0.914 7.223 3.799 1.00 72.03 C ATOM 12 C ASN A 2 0.173 6.423 3.085 1.00 41.43 C ATOM 13 O ASN A 2 0.798 6.909 2.142 1.00 40.42 O ATOM 14 CB ASN A 2 -2.243 6.469 3.734 1.00 73.41 C ATOM 15 CG ASN A 2 -3.099 6.699 4.964 1.00 74.14 C ATOM 16 OD1 ASN A 2 -3.977 7.562 4.969 1.00 63.50 O ATOM 17 ND2 ASN A 2 -2.846 5.926 6.013 1.00 63.42 N ATOM 0 H ASN A 2 -1.458 8.553 2.272 1.00 13.41 H new ATOM 0 HA ASN A 2 -0.624 7.346 4.843 1.00 72.03 H new ATOM 0 HB2 ASN A 2 -2.793 6.784 2.848 1.00 73.41 H new ATOM 0 HB3 ASN A 2 -2.047 5.402 3.625 1.00 73.41 H new ATOM 0 HD21 ASN A 2 -3.390 6.034 6.869 1.00 63.42 H new ATOM 0 HD22 ASN A 2 -2.108 5.224 5.963 1.00 63.42 H new ATOM 24 N HIS A 3 0.392 5.195 3.542 1.00 43.12 N ATOM 25 CA HIS A 3 1.402 4.327 2.947 1.00 40.31 C ATOM 26 C HIS A 3 0.853 3.622 1.710 1.00 45.33 C ATOM 27 O HIS A 3 -0.234 3.945 1.232 1.00 74.42 O ATOM 28 CB HIS A 3 1.883 3.291 3.965 1.00 44.22 C ATOM 29 CG HIS A 3 3.380 3.203 4.071 1.00 54.32 C ATOM 30 ND1 HIS A 3 4.126 4.095 4.824 1.00 22.52 N ATOM 31 CD2 HIS A 3 4.245 2.314 3.507 1.00 24.03 C ATOM 32 CE1 HIS A 3 5.397 3.739 4.704 1.00 3.01 C ATOM 33 NE2 HIS A 3 5.517 2.666 3.917 1.00 32.23 N ATOM 0 H HIS A 3 -0.116 4.778 4.322 1.00 43.12 H new ATOM 0 HA HIS A 3 2.245 4.949 2.647 1.00 40.31 H new ATOM 0 HB2 HIS A 3 1.471 3.537 4.944 1.00 44.22 H new ATOM 0 HB3 HIS A 3 1.488 2.313 3.690 1.00 44.22 H new ATOM 0 HD2 HIS A 3 3.985 1.489 2.861 1.00 24.03 H new ATOM 0 HE1 HIS A 3 6.224 4.247 5.178 1.00 3.01 H new ATOM 0 HE2 HIS A 3 6.386 2.194 3.666 1.00 32.23 H new ATOM 41 N TRP A 4 1.612 2.660 1.198 1.00 32.13 N ATOM 42 CA TRP A 4 1.201 1.910 0.016 1.00 2.34 C ATOM 43 C TRP A 4 0.848 0.473 0.379 1.00 72.24 C ATOM 44 O TRP A 4 -0.176 -0.054 -0.054 1.00 14.40 O ATOM 45 CB TRP A 4 2.311 1.926 -1.035 1.00 41.20 C ATOM 46 CG TRP A 4 3.642 1.492 -0.500 1.00 42.35 C ATOM 47 CD1 TRP A 4 4.564 2.274 0.135 1.00 54.25 C ATOM 48 CD2 TRP A 4 4.200 0.176 -0.555 1.00 73.22 C ATOM 49 NE1 TRP A 4 5.662 1.522 0.478 1.00 43.42 N ATOM 50 CE2 TRP A 4 5.463 0.231 0.066 1.00 44.13 C ATOM 51 CE3 TRP A 4 3.755 -1.046 -1.069 1.00 40.35 C ATOM 52 CZ2 TRP A 4 6.284 -0.887 0.186 1.00 22.12 C ATOM 53 CZ3 TRP A 4 4.571 -2.155 -0.949 1.00 62.31 C ATOM 54 CH2 TRP A 4 5.824 -2.070 -0.325 1.00 21.55 C ATOM 0 H TRP A 4 2.515 2.381 1.582 1.00 32.13 H new ATOM 0 HA TRP A 4 0.313 2.389 -0.397 1.00 2.34 H new ATOM 0 HB2 TRP A 4 2.029 1.273 -1.861 1.00 41.20 H new ATOM 0 HB3 TRP A 4 2.402 2.933 -1.442 1.00 41.20 H new ATOM 0 HD1 TRP A 4 4.447 3.328 0.338 1.00 54.25 H new ATOM 0 HE1 TRP A 4 6.491 1.869 0.961 1.00 43.42 H new ATOM 0 HE3 TRP A 4 2.791 -1.122 -1.551 1.00 40.35 H new ATOM 0 HZ2 TRP A 4 7.250 -0.823 0.665 1.00 22.12 H new ATOM 0 HZ3 TRP A 4 4.238 -3.104 -1.343 1.00 62.31 H new ATOM 0 HH2 TRP A 4 6.438 -2.955 -0.246 1.00 21.55 H new ATOM 65 N ALA A 5 1.704 -0.159 1.178 1.00 2.32 N ATOM 66 CA ALA A 5 1.480 -1.535 1.600 1.00 71.31 C ATOM 67 C ALA A 5 0.094 -1.703 2.214 1.00 72.03 C ATOM 68 O ALA A 5 -0.494 -2.784 2.158 1.00 53.51 O ATOM 69 CB ALA A 5 2.554 -1.964 2.590 1.00 4.13 C ATOM 0 H ALA A 5 2.558 0.261 1.545 1.00 2.32 H new ATOM 0 HA ALA A 5 1.537 -2.173 0.718 1.00 71.31 H new ATOM 0 HB1 ALA A 5 2.375 -2.994 2.897 1.00 4.13 H new ATOM 0 HB2 ALA A 5 3.534 -1.891 2.118 1.00 4.13 H new ATOM 0 HB3 ALA A 5 2.523 -1.314 3.464 1.00 4.13 H new ATOM 75 N VAL A 6 -0.422 -0.628 2.800 1.00 62.33 N ATOM 76 CA VAL A 6 -1.741 -0.656 3.424 1.00 64.41 C ATOM 77 C VAL A 6 -2.789 -1.212 2.469 1.00 32.42 C ATOM 78 O VAL A 6 -3.771 -1.820 2.893 1.00 35.44 O ATOM 79 CB VAL A 6 -2.172 0.746 3.886 1.00 31.31 C ATOM 80 CG1 VAL A 6 -1.221 1.279 4.946 1.00 55.14 C ATOM 81 CG2 VAL A 6 -2.249 1.697 2.700 1.00 53.44 C ATOM 0 H VAL A 6 0.052 0.273 2.856 1.00 62.33 H new ATOM 0 HA VAL A 6 -1.666 -1.309 4.294 1.00 64.41 H new ATOM 0 HB VAL A 6 -3.165 0.672 4.330 1.00 31.31 H new ATOM 0 HG11 VAL A 6 -1.544 2.272 5.259 1.00 55.14 H new ATOM 0 HG12 VAL A 6 -1.222 0.609 5.806 1.00 55.14 H new ATOM 0 HG13 VAL A 6 -0.214 1.339 4.534 1.00 55.14 H new ATOM 0 HG21 VAL A 6 -2.555 2.685 3.045 1.00 53.44 H new ATOM 0 HG22 VAL A 6 -1.270 1.766 2.225 1.00 53.44 H new ATOM 0 HG23 VAL A 6 -2.976 1.322 1.980 1.00 53.44 H new ATOM 91 N GLY A 7 -2.573 -1.000 1.174 1.00 1.33 N ATOM 92 CA GLY A 7 -3.509 -1.486 0.176 1.00 3.04 C ATOM 93 C GLY A 7 -2.860 -2.432 -0.814 1.00 23.02 C ATOM 94 O GLY A 7 -3.509 -3.344 -1.328 1.00 25.40 O ATOM 0 H GLY A 7 -1.767 -0.501 0.798 1.00 1.33 H new ATOM 0 HA2 GLY A 7 -4.334 -1.996 0.674 1.00 3.04 H new ATOM 0 HA3 GLY A 7 -3.935 -0.639 -0.361 1.00 3.04 H new ATOM 98 N HIS A 8 -1.578 -2.215 -1.086 1.00 65.33 N ATOM 99 CA HIS A 8 -0.841 -3.056 -2.023 1.00 65.04 C ATOM 100 C HIS A 8 -0.466 -4.387 -1.379 1.00 42.21 C ATOM 101 O HIS A 8 -0.176 -5.364 -2.071 1.00 1.31 O ATOM 102 CB HIS A 8 0.417 -2.335 -2.505 1.00 25.13 C ATOM 103 CG HIS A 8 0.419 -2.036 -3.979 1.00 75.22 C ATOM 104 ND1 HIS A 8 1.543 -2.206 -4.770 1.00 50.45 N ATOM 105 CD2 HIS A 8 -0.585 -1.578 -4.778 1.00 51.43 C ATOM 106 CE1 HIS A 8 1.208 -1.857 -6.003 1.00 55.43 C ATOM 107 NE2 HIS A 8 -0.069 -1.470 -6.057 1.00 14.42 N ATOM 0 H HIS A 8 -1.027 -1.464 -0.671 1.00 65.33 H new ATOM 0 HA HIS A 8 -1.485 -3.257 -2.879 1.00 65.04 H new ATOM 0 HB2 HIS A 8 0.522 -1.400 -1.954 1.00 25.13 H new ATOM 0 HB3 HIS A 8 1.288 -2.945 -2.267 1.00 25.13 H new ATOM 0 HD2 HIS A 8 -1.593 -1.343 -4.471 1.00 51.43 H new ATOM 0 HE1 HIS A 8 1.877 -1.882 -6.850 1.00 55.43 H new ATOM 0 HE2 HIS A 8 -0.571 -1.154 -6.887 1.00 14.42 H new ATOM 115 N LEU A 9 -0.473 -4.419 -0.051 1.00 64.21 N ATOM 116 CA LEU A 9 -0.132 -5.630 0.687 1.00 31.42 C ATOM 117 C LEU A 9 -1.280 -6.054 1.597 1.00 23.42 C ATOM 118 O LEU A 9 -1.960 -7.047 1.335 1.00 1.32 O ATOM 119 CB LEU A 9 1.134 -5.409 1.515 1.00 41.23 C ATOM 120 CG LEU A 9 2.460 -5.634 0.788 1.00 51.11 C ATOM 121 CD1 LEU A 9 3.633 -5.329 1.707 1.00 0.10 C ATOM 122 CD2 LEU A 9 2.546 -7.062 0.267 1.00 62.22 C ATOM 0 H LEU A 9 -0.711 -3.620 0.537 1.00 64.21 H new ATOM 0 HA LEU A 9 0.049 -6.426 -0.035 1.00 31.42 H new ATOM 0 HB2 LEU A 9 1.121 -4.388 1.897 1.00 41.23 H new ATOM 0 HB3 LEU A 9 1.099 -6.073 2.379 1.00 41.23 H new ATOM 0 HG LEU A 9 2.506 -4.954 -0.062 1.00 51.11 H new ATOM 0 HD11 LEU A 9 4.568 -5.495 1.171 1.00 0.10 H new ATOM 0 HD12 LEU A 9 3.580 -4.290 2.031 1.00 0.10 H new ATOM 0 HD13 LEU A 9 3.593 -5.983 2.578 1.00 0.10 H new ATOM 0 HD21 LEU A 9 3.496 -7.205 -0.248 1.00 62.22 H new ATOM 0 HD22 LEU A 9 2.478 -7.759 1.102 1.00 62.22 H new ATOM 0 HD23 LEU A 9 1.726 -7.246 -0.427 1.00 62.22 H new ATOM 134 N MET A 10 -1.492 -5.295 2.667 1.00 5.01 N ATOM 135 CA MET A 10 -2.561 -5.590 3.615 1.00 32.23 C ATOM 136 C MET A 10 -3.787 -4.726 3.337 1.00 20.13 C ATOM 137 O MET A 10 -4.876 -5.240 3.076 1.00 54.13 O ATOM 138 CB MET A 10 -2.078 -5.365 5.048 1.00 50.05 C ATOM 139 CG MET A 10 -1.945 -3.897 5.421 1.00 61.14 C ATOM 140 SD MET A 10 -0.735 -3.620 6.730 1.00 11.02 S ATOM 141 CE MET A 10 0.730 -3.259 5.765 1.00 51.01 C ATOM 0 H MET A 10 -0.938 -4.471 2.900 1.00 5.01 H new ATOM 0 HA MET A 10 -2.841 -6.637 3.495 1.00 32.23 H new ATOM 0 HB2 MET A 10 -2.773 -5.845 5.737 1.00 50.05 H new ATOM 0 HB3 MET A 10 -1.112 -5.853 5.178 1.00 50.05 H new ATOM 0 HG2 MET A 10 -1.657 -3.326 4.538 1.00 61.14 H new ATOM 0 HG3 MET A 10 -2.915 -3.518 5.742 1.00 61.14 H new ATOM 0 HE1 MET A 10 1.568 -3.065 6.434 1.00 51.01 H new ATOM 0 HE2 MET A 10 0.965 -4.111 5.127 1.00 51.01 H new ATOM 0 HE3 MET A 10 0.550 -2.381 5.145 1.00 51.01 H new TER 151 MET A 10