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+ -110:sc= 0.016 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.475 X(o=-0.47,f=-0.03) USER MOD Single : A 3 HIS : no HD1:sc= -0.159 X(o=-0.16,f=-0.016) USER MOD Single : A 8 HIS : no HD1:sc= -0.443 K(o=-0.44,f=-1.5) USER MOD Single : A 10 MET CE :methyl 157:sc= -1.06 (180deg=-1.46) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.711 8.186 -4.532 1.00 55.04 N ATOM 2 CA GLY A 1 8.001 7.469 -3.488 1.00 12.42 C ATOM 3 C GLY A 1 6.498 7.485 -3.694 1.00 23.44 C ATOM 4 O GLY A 1 5.943 8.463 -4.191 1.00 23.41 O ATOM 0 H1 GLY A 1 9.232 7.509 -5.126 1.00 55.04 H new ATOM 0 H2 GLY A 1 8.030 8.709 -5.119 1.00 55.04 H new ATOM 0 H3 GLY A 1 9.381 8.854 -4.100 1.00 55.04 H new ATOM 0 HA2 GLY A 1 8.350 6.437 -3.458 1.00 12.42 H new ATOM 0 HA3 GLY A 1 8.237 7.913 -2.521 1.00 12.42 H new ATOM 10 N ASN A 2 5.840 6.395 -3.312 1.00 4.04 N ATOM 11 CA ASN A 2 4.393 6.285 -3.461 1.00 34.31 C ATOM 12 C ASN A 2 3.724 6.055 -2.109 1.00 31.13 C ATOM 13 O ASN A 2 4.310 5.452 -1.209 1.00 62.24 O ATOM 14 CB ASN A 2 4.043 5.144 -4.417 1.00 33.22 C ATOM 15 CG ASN A 2 4.625 3.816 -3.971 1.00 51.41 C ATOM 16 OD1 ASN A 2 5.650 3.370 -4.487 1.00 1.42 O ATOM 17 ND2 ASN A 2 3.972 3.178 -3.007 1.00 71.12 N ATOM 0 H ASN A 2 6.285 5.576 -2.897 1.00 4.04 H new ATOM 0 HA ASN A 2 4.023 7.223 -3.875 1.00 34.31 H new ATOM 0 HB2 ASN A 2 2.959 5.056 -4.492 1.00 33.22 H new ATOM 0 HB3 ASN A 2 4.413 5.383 -5.414 1.00 33.22 H new ATOM 0 HD21 ASN A 2 4.316 2.281 -2.665 1.00 71.12 H new ATOM 0 HD22 ASN A 2 3.126 3.585 -2.608 1.00 71.12 H new ATOM 24 N HIS A 3 2.493 6.540 -1.974 1.00 24.52 N ATOM 25 CA HIS A 3 1.743 6.385 -0.732 1.00 23.24 C ATOM 26 C HIS A 3 0.726 5.254 -0.849 1.00 2.32 C ATOM 27 O HIS A 3 0.553 4.464 0.078 1.00 71.31 O ATOM 28 CB HIS A 3 1.036 7.690 -0.374 1.00 1.25 C ATOM 29 CG HIS A 3 0.729 7.836 1.091 1.00 12.30 C ATOM 30 ND1 HIS A 3 -0.323 8.607 1.557 1.00 14.24 N ATOM 31 CD2 HIS A 3 1.357 7.295 2.173 1.00 34.15 C ATOM 32 CE1 HIS A 3 -0.312 8.520 2.880 1.00 32.05 C ATOM 33 NE2 HIS A 3 0.685 7.738 3.297 1.00 33.23 N ATOM 0 H HIS A 3 1.995 7.043 -2.708 1.00 24.52 H new ATOM 0 HA HIS A 3 2.447 6.134 0.061 1.00 23.24 H new ATOM 0 HB2 HIS A 3 1.658 8.527 -0.690 1.00 1.25 H new ATOM 0 HB3 HIS A 3 0.106 7.754 -0.938 1.00 1.25 H new ATOM 0 HD2 HIS A 3 2.218 6.643 2.156 1.00 34.15 H new ATOM 0 HE1 HIS A 3 -1.016 9.016 3.532 1.00 32.05 H new ATOM 0 HE2 HIS A 3 0.910 7.509 4.265 1.00 33.23 H new ATOM 41 N TRP A 4 0.055 5.186 -1.993 1.00 61.04 N ATOM 42 CA TRP A 4 -0.947 4.152 -2.230 1.00 12.22 C ATOM 43 C TRP A 4 -0.286 2.827 -2.594 1.00 52.13 C ATOM 44 O TRP A 4 0.925 2.668 -2.452 1.00 31.14 O ATOM 45 CB TRP A 4 -1.900 4.583 -3.345 1.00 44.41 C ATOM 46 CG TRP A 4 -1.333 4.391 -4.720 1.00 52.12 C ATOM 47 CD1 TRP A 4 -0.065 4.685 -5.131 1.00 11.45 C ATOM 48 CD2 TRP A 4 -2.015 3.862 -5.862 1.00 50.31 C ATOM 49 NE1 TRP A 4 0.083 4.371 -6.461 1.00 4.13 N ATOM 50 CE2 TRP A 4 -1.100 3.864 -6.932 1.00 20.45 C ATOM 51 CE3 TRP A 4 -3.310 3.387 -6.085 1.00 63.01 C ATOM 52 CZ2 TRP A 4 -1.439 3.410 -8.204 1.00 73.13 C ATOM 53 CZ3 TRP A 4 -3.646 2.936 -7.347 1.00 13.30 C ATOM 54 CH2 TRP A 4 -2.714 2.950 -8.393 1.00 23.53 C ATOM 0 H TRP A 4 0.186 5.833 -2.770 1.00 61.04 H new ATOM 0 HA TRP A 4 -1.514 4.013 -1.310 1.00 12.22 H new ATOM 0 HB2 TRP A 4 -2.827 4.016 -3.260 1.00 44.41 H new ATOM 0 HB3 TRP A 4 -2.155 5.634 -3.209 1.00 44.41 H new ATOM 0 HD1 TRP A 4 0.708 5.103 -4.503 1.00 11.45 H new ATOM 0 HE1 TRP A 4 0.935 4.495 -7.008 1.00 4.13 H new ATOM 0 HE3 TRP A 4 -4.035 3.373 -5.285 1.00 63.01 H new ATOM 0 HZ2 TRP A 4 -0.722 3.421 -9.012 1.00 73.13 H new ATOM 0 HZ3 TRP A 4 -4.644 2.566 -7.530 1.00 13.30 H new ATOM 0 HH2 TRP A 4 -3.008 2.591 -9.368 1.00 23.53 H new ATOM 65 N ALA A 5 -1.091 1.879 -3.063 1.00 73.30 N ATOM 66 CA ALA A 5 -0.582 0.568 -3.448 1.00 53.25 C ATOM 67 C ALA A 5 -0.034 -0.184 -2.240 1.00 63.33 C ATOM 68 O ALA A 5 0.910 -0.966 -2.359 1.00 5.41 O ATOM 69 CB ALA A 5 0.491 0.711 -4.515 1.00 3.32 C ATOM 0 H ALA A 5 -2.097 1.994 -3.185 1.00 73.30 H new ATOM 0 HA ALA A 5 -1.410 -0.010 -3.858 1.00 53.25 H new ATOM 0 HB1 ALA A 5 0.862 -0.276 -4.793 1.00 3.32 H new ATOM 0 HB2 ALA A 5 0.068 1.200 -5.393 1.00 3.32 H new ATOM 0 HB3 ALA A 5 1.313 1.311 -4.126 1.00 3.32 H new ATOM 75 N VAL A 6 -0.631 0.056 -1.077 1.00 11.15 N ATOM 76 CA VAL A 6 -0.201 -0.600 0.154 1.00 74.12 C ATOM 77 C VAL A 6 -1.037 -1.843 0.432 1.00 42.31 C ATOM 78 O VAL A 6 -1.150 -2.283 1.576 1.00 72.12 O ATOM 79 CB VAL A 6 -0.296 0.353 1.357 1.00 51.31 C ATOM 80 CG1 VAL A 6 0.609 1.559 1.161 1.00 52.43 C ATOM 81 CG2 VAL A 6 -1.737 0.788 1.581 1.00 50.33 C ATOM 0 H VAL A 6 -1.414 0.700 -0.961 1.00 11.15 H new ATOM 0 HA VAL A 6 0.840 -0.891 0.014 1.00 74.12 H new ATOM 0 HB VAL A 6 0.041 -0.181 2.245 1.00 51.31 H new ATOM 0 HG11 VAL A 6 0.526 2.220 2.024 1.00 52.43 H new ATOM 0 HG12 VAL A 6 1.642 1.226 1.057 1.00 52.43 H new ATOM 0 HG13 VAL A 6 0.309 2.097 0.262 1.00 52.43 H new ATOM 0 HG21 VAL A 6 -1.785 1.462 2.436 1.00 50.33 H new ATOM 0 HG22 VAL A 6 -2.104 1.302 0.693 1.00 50.33 H new ATOM 0 HG23 VAL A 6 -2.356 -0.088 1.775 1.00 50.33 H new ATOM 91 N GLY A 7 -1.622 -2.407 -0.620 1.00 3.43 N ATOM 92 CA GLY A 7 -2.440 -3.595 -0.467 1.00 0.22 C ATOM 93 C GLY A 7 -2.110 -4.663 -1.490 1.00 2.12 C ATOM 94 O GLY A 7 -3.000 -5.350 -1.992 1.00 74.22 O ATOM 0 H GLY A 7 -1.544 -2.062 -1.577 1.00 3.43 H new ATOM 0 HA2 GLY A 7 -2.301 -4.001 0.535 1.00 0.22 H new ATOM 0 HA3 GLY A 7 -3.491 -3.322 -0.558 1.00 0.22 H new ATOM 98 N HIS A 8 -0.826 -4.803 -1.805 1.00 34.21 N ATOM 99 CA HIS A 8 -0.380 -5.794 -2.777 1.00 72.32 C ATOM 100 C HIS A 8 0.886 -6.497 -2.294 1.00 51.22 C ATOM 101 O HIS A 8 0.934 -7.725 -2.210 1.00 52.43 O ATOM 102 CB HIS A 8 -0.124 -5.131 -4.132 1.00 55.15 C ATOM 103 CG HIS A 8 -1.209 -4.173 -4.541 1.00 55.03 C ATOM 104 ND1 HIS A 8 -2.537 -4.552 -4.640 1.00 43.12 N ATOM 105 CD2 HIS A 8 -1.130 -2.852 -4.869 1.00 51.42 C ATOM 106 CE1 HIS A 8 -3.220 -3.481 -5.018 1.00 62.50 C ATOM 107 NE2 HIS A 8 -2.412 -2.431 -5.169 1.00 1.44 N ATOM 0 H HIS A 8 -0.076 -4.242 -1.401 1.00 34.21 H new ATOM 0 HA HIS A 8 -1.168 -6.539 -2.888 1.00 72.32 H new ATOM 0 HB2 HIS A 8 0.826 -4.598 -4.094 1.00 55.15 H new ATOM 0 HB3 HIS A 8 -0.026 -5.904 -4.894 1.00 55.15 H new ATOM 0 HD2 HIS A 8 -0.235 -2.248 -4.890 1.00 51.42 H new ATOM 0 HE1 HIS A 8 -4.287 -3.461 -5.182 1.00 62.50 H new ATOM 0 HE2 HIS A 8 -2.689 -1.491 -5.453 1.00 1.44 H new ATOM 115 N LEU A 9 1.910 -5.711 -1.980 1.00 13.40 N ATOM 116 CA LEU A 9 3.177 -6.257 -1.508 1.00 32.23 C ATOM 117 C LEU A 9 3.004 -6.941 -0.155 1.00 34.41 C ATOM 118 O LEU A 9 3.552 -8.017 0.082 1.00 60.11 O ATOM 119 CB LEU A 9 4.225 -5.148 -1.400 1.00 63.00 C ATOM 120 CG LEU A 9 5.594 -5.458 -2.007 1.00 14.31 C ATOM 121 CD1 LEU A 9 5.676 -4.938 -3.434 1.00 23.40 C ATOM 122 CD2 LEU A 9 6.704 -4.858 -1.155 1.00 40.33 C ATOM 0 H LEU A 9 1.887 -4.693 -2.044 1.00 13.40 H new ATOM 0 HA LEU A 9 3.516 -7.000 -2.230 1.00 32.23 H new ATOM 0 HB2 LEU A 9 3.830 -4.254 -1.882 1.00 63.00 H new ATOM 0 HB3 LEU A 9 4.363 -4.907 -0.346 1.00 63.00 H new ATOM 0 HG LEU A 9 5.723 -6.540 -2.028 1.00 14.31 H new ATOM 0 HD11 LEU A 9 6.657 -5.168 -3.849 1.00 23.40 H new ATOM 0 HD12 LEU A 9 4.905 -5.414 -4.040 1.00 23.40 H new ATOM 0 HD13 LEU A 9 5.525 -3.859 -3.437 1.00 23.40 H new ATOM 0 HD21 LEU A 9 7.671 -5.089 -1.602 1.00 40.33 H new ATOM 0 HD22 LEU A 9 6.578 -3.777 -1.102 1.00 40.33 H new ATOM 0 HD23 LEU A 9 6.659 -5.279 -0.150 1.00 40.33 H new ATOM 134 N MET A 10 2.238 -6.310 0.728 1.00 54.20 N ATOM 135 CA MET A 10 1.990 -6.859 2.056 1.00 44.01 C ATOM 136 C MET A 10 0.500 -6.839 2.383 1.00 1.31 C ATOM 137 O MET A 10 -0.308 -6.310 1.618 1.00 31.35 O ATOM 138 CB MET A 10 2.766 -6.070 3.112 1.00 2.45 C ATOM 139 CG MET A 10 2.384 -4.599 3.174 1.00 62.54 C ATOM 140 SD MET A 10 3.467 -3.557 2.178 1.00 45.13 S ATOM 141 CE MET A 10 2.281 -2.800 1.070 1.00 11.43 C ATOM 0 H MET A 10 1.778 -5.418 0.548 1.00 54.20 H new ATOM 0 HA MET A 10 2.332 -7.894 2.063 1.00 44.01 H new ATOM 0 HB2 MET A 10 2.597 -6.522 4.089 1.00 2.45 H new ATOM 0 HB3 MET A 10 3.833 -6.152 2.904 1.00 2.45 H new ATOM 0 HG2 MET A 10 1.356 -4.480 2.831 1.00 62.54 H new ATOM 0 HG3 MET A 10 2.416 -4.263 4.210 1.00 62.54 H new ATOM 0 HE1 MET A 10 2.688 -1.865 0.685 1.00 11.43 H new ATOM 0 HE2 MET A 10 2.076 -3.476 0.239 1.00 11.43 H new ATOM 0 HE3 MET A 10 1.356 -2.598 1.610 1.00 11.43 H new TER 151 MET A 10