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 X(o=0,f=-0.011) USER MOD Single : A 8 HIS : no HD1:sc= -0.453 K(o=-0.45,f=-1.4) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.447 9.820 -0.227 1.00 0.00 N ATOM 2 CA GLY A 1 2.303 9.607 -1.096 1.00 0.00 C ATOM 3 C GLY A 1 1.646 8.260 -0.867 1.00 0.00 C ATOM 4 O GLY A 1 1.053 8.022 0.185 1.00 0.00 O ATOM 0 H1 GLY A 1 3.862 10.754 -0.421 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.141 9.777 0.766 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.159 9.082 -0.403 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.572 10.398 -0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.621 9.681 -2.136 1.00 0.00 H new ATOM 10 N ASN A 2 1.749 7.377 -1.855 1.00 0.00 N ATOM 11 CA ASN A 2 1.157 6.048 -1.758 1.00 0.00 C ATOM 12 C ASN A 2 2.071 5.101 -0.986 1.00 0.00 C ATOM 13 O ASN A 2 2.988 4.505 -1.553 1.00 0.00 O ATOM 14 CB ASN A 2 0.883 5.485 -3.154 1.00 0.00 C ATOM 15 CG ASN A 2 -0.420 5.997 -3.738 1.00 0.00 C ATOM 16 OD1 ASN A 2 -0.534 7.168 -4.101 1.00 0.00 O ATOM 17 ND2 ASN A 2 -1.411 5.117 -3.833 1.00 0.00 N ATOM 0 H ASN A 2 2.237 7.558 -2.732 1.00 0.00 H new ATOM 0 HA ASN A 2 0.214 6.136 -1.218 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.705 5.751 -3.818 1.00 0.00 H new ATOM 0 HB3 ASN A 2 0.853 4.397 -3.104 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.311 5.402 -4.219 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -1.272 4.156 -3.520 1.00 0.00 H new ATOM 24 N HIS A 3 1.813 4.965 0.311 1.00 0.00 N ATOM 25 CA HIS A 3 2.611 4.089 1.162 1.00 0.00 C ATOM 26 C HIS A 3 1.730 3.058 1.858 1.00 0.00 C ATOM 27 O HIS A 3 2.096 1.887 1.969 1.00 0.00 O ATOM 28 CB HIS A 3 3.375 4.909 2.203 1.00 0.00 C ATOM 29 CG HIS A 3 4.651 4.262 2.665 1.00 0.00 C ATOM 30 ND1 HIS A 3 5.900 4.750 2.317 1.00 0.00 N ATOM 31 CD2 HIS A 3 4.839 3.163 3.448 1.00 0.00 C ATOM 32 CE1 HIS A 3 6.799 3.957 2.883 1.00 0.00 C ATOM 33 NE2 HIS A 3 6.205 2.985 3.576 1.00 0.00 N ATOM 0 H HIS A 3 1.058 5.450 0.796 1.00 0.00 H new ATOM 0 HA HIS A 3 3.326 3.563 0.529 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.606 5.888 1.783 1.00 0.00 H new ATOM 0 HB3 HIS A 3 2.730 5.076 3.066 1.00 0.00 H new ATOM 0 HD2 HIS A 3 4.067 2.547 3.886 1.00 0.00 H new ATOM 0 HE1 HIS A 3 7.868 4.081 2.795 1.00 0.00 H new ATOM 0 HE2 HIS A 3 6.671 2.247 4.103 1.00 0.00 H new ATOM 41 N TRP A 4 0.568 3.499 2.326 1.00 0.00 N ATOM 42 CA TRP A 4 -0.365 2.613 3.012 1.00 0.00 C ATOM 43 C TRP A 4 -0.856 1.511 2.080 1.00 0.00 C ATOM 44 O TRP A 4 -0.799 0.329 2.417 1.00 0.00 O ATOM 45 CB TRP A 4 -1.556 3.410 3.550 1.00 0.00 C ATOM 46 CG TRP A 4 -2.229 2.755 4.717 1.00 0.00 C ATOM 47 CD1 TRP A 4 -2.149 3.133 6.027 1.00 0.00 C ATOM 48 CD2 TRP A 4 -3.086 1.608 4.680 1.00 0.00 C ATOM 49 NE1 TRP A 4 -2.904 2.289 6.807 1.00 0.00 N ATOM 50 CE2 TRP A 4 -3.489 1.345 6.004 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.551 0.778 3.657 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -4.334 0.288 6.329 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.390 -0.272 3.982 1.00 0.00 C ATOM 54 CH2 TRP A 4 -4.774 -0.509 5.307 1.00 0.00 C ATOM 0 H TRP A 4 0.250 4.464 2.243 1.00 0.00 H new ATOM 0 HA TRP A 4 0.161 2.150 3.847 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.216 4.403 3.846 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.284 3.547 2.750 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.577 3.971 6.396 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -3.011 2.355 7.819 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.261 0.953 2.632 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.632 0.103 7.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.755 -0.921 3.200 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.431 -1.338 5.527 1.00 0.00 H new ATOM 65 N ALA A 5 -1.338 1.905 0.906 1.00 0.00 N ATOM 66 CA ALA A 5 -1.836 0.950 -0.075 1.00 0.00 C ATOM 67 C ALA A 5 -0.767 -0.078 -0.432 1.00 0.00 C ATOM 68 O ALA A 5 -1.068 -1.256 -0.632 1.00 0.00 O ATOM 69 CB ALA A 5 -2.310 1.676 -1.325 1.00 0.00 C ATOM 0 H ALA A 5 -1.394 2.880 0.611 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.680 0.420 0.366 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.679 0.950 -2.049 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.111 2.367 -1.063 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.479 2.232 -1.760 1.00 0.00 H new ATOM 75 N VAL A 6 0.480 0.374 -0.510 1.00 0.00 N ATOM 76 CA VAL A 6 1.595 -0.508 -0.841 1.00 0.00 C ATOM 77 C VAL A 6 1.675 -1.679 0.131 1.00 0.00 C ATOM 78 O VAL A 6 2.161 -2.755 -0.217 1.00 0.00 O ATOM 79 CB VAL A 6 2.931 0.251 -0.828 1.00 0.00 C ATOM 80 CG1 VAL A 6 4.083 -0.689 -1.155 1.00 0.00 C ATOM 81 CG2 VAL A 6 2.894 1.418 -1.803 1.00 0.00 C ATOM 0 H VAL A 6 0.745 1.346 -0.349 1.00 0.00 H new ATOM 0 HA VAL A 6 1.413 -0.888 -1.846 1.00 0.00 H new ATOM 0 HB VAL A 6 3.090 0.650 0.174 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.021 -0.134 -1.141 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.123 -1.487 -0.414 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.931 -1.120 -2.145 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.849 1.943 -1.779 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.710 1.045 -2.810 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.096 2.104 -1.519 1.00 0.00 H new ATOM 91 N GLY A 7 1.197 -1.463 1.352 1.00 0.00 N ATOM 92 CA GLY A 7 1.224 -2.510 2.356 1.00 0.00 C ATOM 93 C GLY A 7 0.260 -3.637 2.046 1.00 0.00 C ATOM 94 O GLY A 7 0.448 -4.767 2.499 1.00 0.00 O ATOM 0 H GLY A 7 0.791 -0.581 1.664 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.235 -2.911 2.431 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.978 -2.083 3.328 1.00 0.00 H new ATOM 98 N HIS A 8 -0.776 -3.331 1.272 1.00 0.00 N ATOM 99 CA HIS A 8 -1.774 -4.328 0.901 1.00 0.00 C ATOM 100 C HIS A 8 -1.469 -4.919 -0.471 1.00 0.00 C ATOM 101 O HIS A 8 -1.604 -6.125 -0.684 1.00 0.00 O ATOM 102 CB HIS A 8 -3.172 -3.708 0.905 1.00 0.00 C ATOM 103 CG HIS A 8 -4.240 -4.633 0.392 1.00 0.00 C ATOM 104 ND1 HIS A 8 -4.428 -4.875 -0.959 1.00 0.00 N ATOM 105 CD2 HIS A 8 -5.165 -5.364 1.075 1.00 0.00 C ATOM 106 CE1 HIS A 8 -5.438 -5.726 -1.067 1.00 0.00 C ATOM 107 NE2 HIS A 8 -5.916 -6.050 0.138 1.00 0.00 N ATOM 0 H HIS A 8 -0.946 -2.401 0.890 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.740 -5.131 1.637 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.423 -3.404 1.921 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.162 -2.804 0.296 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.289 -5.401 2.147 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -5.823 -6.106 -2.002 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.691 -6.685 0.331 1.00 0.00 H new ATOM 115 N LEU A 9 -1.059 -4.063 -1.400 1.00 0.00 N ATOM 116 CA LEU A 9 -0.735 -4.499 -2.754 1.00 0.00 C ATOM 117 C LEU A 9 0.463 -5.443 -2.750 1.00 0.00 C ATOM 118 O LEU A 9 0.531 -6.379 -3.547 1.00 0.00 O ATOM 119 CB LEU A 9 -0.445 -3.291 -3.646 1.00 0.00 C ATOM 120 CG LEU A 9 -1.539 -2.225 -3.710 1.00 0.00 C ATOM 121 CD1 LEU A 9 -0.959 -0.890 -4.149 1.00 0.00 C ATOM 122 CD2 LEU A 9 -2.652 -2.661 -4.652 1.00 0.00 C ATOM 0 H LEU A 9 -0.943 -3.062 -1.241 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.596 -5.036 -3.151 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.474 -2.819 -3.297 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.255 -3.649 -4.658 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.961 -2.103 -2.712 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.753 -0.144 -4.189 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.198 -0.572 -3.437 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.510 -0.995 -5.137 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.423 -1.891 -4.686 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.245 -2.811 -5.652 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.087 -3.594 -4.294 1.00 0.00 H new ATOM 134 N MET A 10 1.404 -5.191 -1.847 1.00 0.00 N ATOM 135 CA MET A 10 2.600 -6.020 -1.738 1.00 0.00 C ATOM 136 C MET A 10 2.227 -7.483 -1.521 1.00 0.00 C ATOM 137 O MET A 10 1.100 -7.736 -1.128 1.00 0.00 O ATOM 138 CB MET A 10 3.483 -5.531 -0.588 1.00 0.00 C ATOM 139 CG MET A 10 2.768 -5.492 0.753 1.00 0.00 C ATOM 140 SD MET A 10 2.929 -7.033 1.672 1.00 0.00 S ATOM 141 CE MET A 10 4.226 -6.602 2.830 1.00 0.00 C ATOM 0 H MET A 10 1.363 -4.420 -1.180 1.00 0.00 H new ATOM 0 HA MET A 10 3.155 -5.938 -2.672 1.00 0.00 H new ATOM 0 HB2 MET A 10 4.354 -6.182 -0.507 1.00 0.00 H new ATOM 0 HB3 MET A 10 3.852 -4.533 -0.823 1.00 0.00 H new ATOM 0 HG2 MET A 10 3.170 -4.674 1.351 1.00 0.00 H new ATOM 0 HG3 MET A 10 1.711 -5.279 0.591 1.00 0.00 H new ATOM 0 HE1 MET A 10 4.440 -7.457 3.471 1.00 0.00 H new ATOM 0 HE2 MET A 10 5.126 -6.325 2.281 1.00 0.00 H new ATOM 0 HE3 MET A 10 3.902 -5.761 3.443 1.00 0.00 H new TER 151 MET A 10