USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=2 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+ 144:sc= 0.0287 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0311 K(o=-0.031,f=-0.57) USER MOD Single : A 3 HIS : no HD1:sc= -0.218 X(o=-0.22,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0966 X(o=-0.097,f=0) USER MOD Single : A 10 MET CE :methyl 139:sc= -0.0322 (180deg=-0.374) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.569 11.790 3.676 1.00 73.55 N ATOM 2 CA GLY A 1 -1.550 10.920 3.118 1.00 75.20 C ATOM 3 C GLY A 1 -1.428 9.611 3.873 1.00 55.14 C ATOM 4 O GLY A 1 -1.661 9.558 5.079 1.00 20.44 O ATOM 0 H1 GLY A 1 -2.258 12.780 3.604 1.00 73.55 H new ATOM 0 H2 GLY A 1 -3.457 11.667 3.149 1.00 73.55 H new ATOM 0 H3 GLY A 1 -2.723 11.548 4.676 1.00 73.55 H new ATOM 0 HA2 GLY A 1 -1.785 10.713 2.074 1.00 75.20 H new ATOM 0 HA3 GLY A 1 -0.589 11.435 3.132 1.00 75.20 H new ATOM 10 N ASN A 2 -1.062 8.550 3.160 1.00 60.13 N ATOM 11 CA ASN A 2 -0.912 7.234 3.769 1.00 64.45 C ATOM 12 C ASN A 2 0.169 6.426 3.059 1.00 34.31 C ATOM 13 O ASN A 2 0.781 6.894 2.099 1.00 5.23 O ATOM 14 CB ASN A 2 -2.241 6.476 3.729 1.00 43.13 C ATOM 15 CG ASN A 2 -3.086 6.726 4.963 1.00 24.42 C ATOM 16 OD1 ASN A 2 -3.737 7.763 5.084 1.00 32.43 O ATOM 17 ND2 ASN A 2 -3.078 5.772 5.888 1.00 64.30 N ATOM 0 H ASN A 2 -0.864 8.577 2.160 1.00 60.13 H new ATOM 0 HA ASN A 2 -0.612 7.374 4.808 1.00 64.45 H new ATOM 0 HB2 ASN A 2 -2.800 6.775 2.842 1.00 43.13 H new ATOM 0 HB3 ASN A 2 -2.044 5.408 3.637 1.00 43.13 H new ATOM 0 HD21 ASN A 2 -3.627 5.884 6.741 1.00 64.30 H new ATOM 0 HD22 ASN A 2 -2.523 4.928 5.745 1.00 64.30 H new ATOM 24 N HIS A 3 0.399 5.206 3.537 1.00 3.41 N ATOM 25 CA HIS A 3 1.406 4.331 2.947 1.00 23.45 C ATOM 26 C HIS A 3 0.857 3.629 1.708 1.00 42.42 C ATOM 27 O HIS A 3 -0.224 3.963 1.223 1.00 51.11 O ATOM 28 CB HIS A 3 1.874 3.293 3.969 1.00 34.22 C ATOM 29 CG HIS A 3 3.370 3.181 4.069 1.00 70.15 C ATOM 30 ND1 HIS A 3 4.133 4.064 4.814 1.00 11.51 N ATOM 31 CD2 HIS A 3 4.217 2.276 3.505 1.00 62.24 C ATOM 32 CE1 HIS A 3 5.398 3.686 4.690 1.00 22.45 C ATOM 33 NE2 HIS A 3 5.497 2.610 3.908 1.00 32.13 N ATOM 0 H HIS A 3 -0.098 4.802 4.331 1.00 3.41 H new ATOM 0 HA HIS A 3 2.256 4.946 2.649 1.00 23.45 H new ATOM 0 HB2 HIS A 3 1.471 3.552 4.948 1.00 34.22 H new ATOM 0 HB3 HIS A 3 1.462 2.320 3.701 1.00 34.22 H new ATOM 0 HD2 HIS A 3 3.941 1.452 2.863 1.00 62.24 H new ATOM 0 HE1 HIS A 3 6.235 4.182 5.159 1.00 22.45 H new ATOM 0 HE2 HIS A 3 6.357 2.124 3.654 1.00 32.13 H new ATOM 41 N TRP A 4 1.609 2.659 1.202 1.00 45.30 N ATOM 42 CA TRP A 4 1.198 1.912 0.020 1.00 13.02 C ATOM 43 C TRP A 4 0.847 0.472 0.380 1.00 11.44 C ATOM 44 O TRP A 4 -0.178 -0.053 -0.055 1.00 72.34 O ATOM 45 CB TRP A 4 2.309 1.931 -1.032 1.00 31.40 C ATOM 46 CG TRP A 4 3.640 1.497 -0.498 1.00 61.43 C ATOM 47 CD1 TRP A 4 4.562 2.279 0.137 1.00 72.31 C ATOM 48 CD2 TRP A 4 4.199 0.180 -0.553 1.00 23.12 C ATOM 49 NE1 TRP A 4 5.660 1.528 0.480 1.00 71.50 N ATOM 50 CE2 TRP A 4 5.462 0.236 0.068 1.00 14.43 C ATOM 51 CE3 TRP A 4 3.754 -1.042 -1.067 1.00 52.33 C ATOM 52 CZ2 TRP A 4 6.283 -0.883 0.187 1.00 10.41 C ATOM 53 CZ3 TRP A 4 4.571 -2.150 -0.947 1.00 14.03 C ATOM 54 CH2 TRP A 4 5.822 -2.065 -0.324 1.00 41.43 C ATOM 0 H TRP A 4 2.507 2.371 1.592 1.00 45.30 H new ATOM 0 HA TRP A 4 0.309 2.391 -0.391 1.00 13.02 H new ATOM 0 HB2 TRP A 4 2.027 1.279 -1.859 1.00 31.40 H new ATOM 0 HB3 TRP A 4 2.399 2.939 -1.437 1.00 31.40 H new ATOM 0 HD1 TRP A 4 4.445 3.333 0.340 1.00 72.31 H new ATOM 0 HE1 TRP A 4 6.488 1.876 0.963 1.00 71.50 H new ATOM 0 HE3 TRP A 4 2.790 -1.118 -1.549 1.00 52.33 H new ATOM 0 HZ2 TRP A 4 7.249 -0.820 0.666 1.00 10.41 H new ATOM 0 HZ3 TRP A 4 4.238 -3.099 -1.341 1.00 14.03 H new ATOM 0 HH2 TRP A 4 6.435 -2.951 -0.245 1.00 41.43 H new ATOM 65 N ALA A 5 1.701 -0.159 1.178 1.00 75.24 N ATOM 66 CA ALA A 5 1.479 -1.537 1.598 1.00 74.32 C ATOM 67 C ALA A 5 0.094 -1.707 2.212 1.00 14.44 C ATOM 68 O ALA A 5 -0.494 -2.787 2.155 1.00 31.12 O ATOM 69 CB ALA A 5 2.553 -1.967 2.585 1.00 64.34 C ATOM 0 H ALA A 5 2.554 0.262 1.547 1.00 75.24 H new ATOM 0 HA ALA A 5 1.537 -2.174 0.715 1.00 74.32 H new ATOM 0 HB1 ALA A 5 2.375 -2.998 2.890 1.00 64.34 H new ATOM 0 HB2 ALA A 5 3.532 -1.893 2.112 1.00 64.34 H new ATOM 0 HB3 ALA A 5 2.523 -1.319 3.461 1.00 64.34 H new ATOM 75 N VAL A 6 -0.424 -0.632 2.800 1.00 62.35 N ATOM 76 CA VAL A 6 -1.743 -0.662 3.425 1.00 44.11 C ATOM 77 C VAL A 6 -2.789 -1.217 2.468 1.00 63.40 C ATOM 78 O VAL A 6 -3.772 -1.826 2.892 1.00 53.21 O ATOM 79 CB VAL A 6 -2.174 0.740 3.888 1.00 71.14 C ATOM 80 CG1 VAL A 6 -1.221 1.271 4.948 1.00 23.14 C ATOM 81 CG2 VAL A 6 -2.250 1.692 2.704 1.00 1.13 C ATOM 0 H VAL A 6 0.049 0.270 2.857 1.00 62.35 H new ATOM 0 HA VAL A 6 -1.670 -1.315 4.295 1.00 44.11 H new ATOM 0 HB VAL A 6 -3.167 0.667 4.331 1.00 71.14 H new ATOM 0 HG11 VAL A 6 -1.543 2.264 5.262 1.00 23.14 H new ATOM 0 HG12 VAL A 6 -1.222 0.600 5.807 1.00 23.14 H new ATOM 0 HG13 VAL A 6 -0.214 1.330 4.535 1.00 23.14 H new ATOM 0 HG21 VAL A 6 -2.556 2.679 3.050 1.00 1.13 H new ATOM 0 HG22 VAL A 6 -1.271 1.761 2.230 1.00 1.13 H new ATOM 0 HG23 VAL A 6 -2.977 1.318 1.983 1.00 1.13 H new ATOM 91 N GLY A 7 -2.576 -1.004 1.173 1.00 44.14 N ATOM 92 CA GLY A 7 -3.511 -1.488 0.176 1.00 71.32 C ATOM 93 C GLY A 7 -2.862 -2.430 -0.818 1.00 23.31 C ATOM 94 O GLY A 7 -3.512 -3.336 -1.341 1.00 13.42 O ATOM 0 H GLY A 7 -1.771 -0.504 0.797 1.00 44.14 H new ATOM 0 HA2 GLY A 7 -4.335 -2.000 0.673 1.00 71.32 H new ATOM 0 HA3 GLY A 7 -3.939 -0.640 -0.358 1.00 71.32 H new ATOM 98 N HIS A 8 -1.576 -2.217 -1.081 1.00 23.43 N ATOM 99 CA HIS A 8 -0.839 -3.054 -2.021 1.00 21.50 C ATOM 100 C HIS A 8 -0.463 -4.387 -1.381 1.00 62.31 C ATOM 101 O HIS A 8 -0.172 -5.362 -2.076 1.00 40.41 O ATOM 102 CB HIS A 8 0.418 -2.332 -2.501 1.00 3.31 C ATOM 103 CG HIS A 8 0.421 -2.029 -3.973 1.00 53.33 C ATOM 104 ND1 HIS A 8 1.542 -2.208 -4.767 1.00 74.15 N ATOM 105 CD2 HIS A 8 -0.579 -1.558 -4.769 1.00 22.42 C ATOM 106 CE1 HIS A 8 1.208 -1.852 -5.999 1.00 22.34 C ATOM 107 NE2 HIS A 8 -0.065 -1.451 -6.050 1.00 15.42 N ATOM 0 H HIS A 8 -1.023 -1.472 -0.656 1.00 23.43 H new ATOM 0 HA HIS A 8 -1.484 -3.252 -2.877 1.00 21.50 H new ATOM 0 HB2 HIS A 8 0.523 -1.399 -1.948 1.00 3.31 H new ATOM 0 HB3 HIS A 8 1.289 -2.943 -2.264 1.00 3.31 H new ATOM 0 HD2 HIS A 8 -1.584 -1.314 -4.459 1.00 22.42 H new ATOM 0 HE1 HIS A 8 1.875 -1.882 -6.848 1.00 22.34 H new ATOM 0 HE2 HIS A 8 -0.565 -1.127 -6.878 1.00 15.42 H new ATOM 115 N LEU A 9 -0.472 -4.424 -0.053 1.00 23.14 N ATOM 116 CA LEU A 9 -0.132 -5.638 0.681 1.00 63.43 C ATOM 117 C LEU A 9 -1.281 -6.067 1.588 1.00 13.12 C ATOM 118 O LEU A 9 -1.939 -7.077 1.336 1.00 44.23 O ATOM 119 CB LEU A 9 1.133 -5.416 1.513 1.00 23.21 C ATOM 120 CG LEU A 9 2.461 -5.638 0.788 1.00 72.41 C ATOM 121 CD1 LEU A 9 3.631 -5.334 1.712 1.00 13.14 C ATOM 122 CD2 LEU A 9 2.550 -7.064 0.263 1.00 4.13 C ATOM 0 H LEU A 9 -0.711 -3.627 0.537 1.00 23.14 H new ATOM 0 HA LEU A 9 0.050 -6.432 -0.043 1.00 63.43 H new ATOM 0 HB2 LEU A 9 1.117 -4.396 1.896 1.00 23.21 H new ATOM 0 HB3 LEU A 9 1.098 -6.081 2.376 1.00 23.21 H new ATOM 0 HG LEU A 9 2.508 -4.956 -0.061 1.00 72.41 H new ATOM 0 HD11 LEU A 9 4.568 -5.498 1.179 1.00 13.14 H new ATOM 0 HD12 LEU A 9 3.576 -4.296 2.039 1.00 13.14 H new ATOM 0 HD13 LEU A 9 3.589 -5.991 2.581 1.00 13.14 H new ATOM 0 HD21 LEU A 9 3.501 -7.204 -0.250 1.00 4.13 H new ATOM 0 HD22 LEU A 9 2.481 -7.763 1.096 1.00 4.13 H new ATOM 0 HD23 LEU A 9 1.732 -7.247 -0.434 1.00 4.13 H new ATOM 134 N MET A 10 -1.518 -5.292 2.640 1.00 22.52 N ATOM 135 CA MET A 10 -2.592 -5.591 3.582 1.00 43.41 C ATOM 136 C MET A 10 -3.715 -4.565 3.469 1.00 62.22 C ATOM 137 O MET A 10 -4.894 -4.920 3.435 1.00 72.22 O ATOM 138 CB MET A 10 -2.051 -5.618 5.013 1.00 1.33 C ATOM 139 CG MET A 10 -1.432 -4.301 5.453 1.00 3.44 C ATOM 140 SD MET A 10 0.351 -4.250 5.194 1.00 21.00 S ATOM 141 CE MET A 10 0.731 -2.598 5.774 1.00 50.40 C ATOM 0 H MET A 10 -0.982 -4.453 2.863 1.00 22.52 H new ATOM 0 HA MET A 10 -2.995 -6.573 3.336 1.00 43.41 H new ATOM 0 HB2 MET A 10 -2.862 -5.875 5.695 1.00 1.33 H new ATOM 0 HB3 MET A 10 -1.303 -6.407 5.095 1.00 1.33 H new ATOM 0 HG2 MET A 10 -1.898 -3.483 4.903 1.00 3.44 H new ATOM 0 HG3 MET A 10 -1.646 -4.138 6.509 1.00 3.44 H new ATOM 0 HE1 MET A 10 1.655 -2.619 6.352 1.00 50.40 H new ATOM 0 HE2 MET A 10 0.852 -1.931 4.920 1.00 50.40 H new ATOM 0 HE3 MET A 10 -0.083 -2.237 6.403 1.00 50.40 H new TER 151 MET A 10