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= -0.373 X(o=-0.37,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.196 X(o=-0.2,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.133 X(o=-0.13,f=-0.014) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.709 11.665 3.546 1.00 2.42 N ATOM 2 CA GLY A 1 -0.616 10.915 2.956 1.00 4.01 C ATOM 3 C GLY A 1 -0.377 9.592 3.657 1.00 32.05 C ATOM 4 O GLY A 1 0.412 9.514 4.598 1.00 10.45 O ATOM 0 H1 GLY A 1 -1.833 12.561 3.032 1.00 2.42 H new ATOM 0 H2 GLY A 1 -2.585 11.108 3.486 1.00 2.42 H new ATOM 0 H3 GLY A 1 -1.494 11.865 4.544 1.00 2.42 H new ATOM 0 HA2 GLY A 1 -0.832 10.731 1.903 1.00 4.01 H new ATOM 0 HA3 GLY A 1 0.294 11.513 2.995 1.00 4.01 H new ATOM 10 N ASN A 2 -1.062 8.549 3.198 1.00 44.21 N ATOM 11 CA ASN A 2 -0.922 7.223 3.790 1.00 14.22 C ATOM 12 C ASN A 2 0.167 6.424 3.080 1.00 51.02 C ATOM 13 O ASN A 2 0.796 6.910 2.139 1.00 13.53 O ATOM 14 CB ASN A 2 -2.251 6.469 3.720 1.00 64.42 C ATOM 15 CG ASN A 2 -3.118 6.711 4.940 1.00 64.23 C ATOM 16 OD1 ASN A 2 -3.685 5.778 5.508 1.00 30.14 O ATOM 17 ND2 ASN A 2 -3.224 7.970 5.350 1.00 53.11 N ATOM 0 H ASN A 2 -1.719 8.596 2.419 1.00 44.21 H new ATOM 0 HA ASN A 2 -0.636 7.346 4.835 1.00 14.22 H new ATOM 0 HB2 ASN A 2 -2.793 6.776 2.826 1.00 64.42 H new ATOM 0 HB3 ASN A 2 -2.055 5.401 3.623 1.00 64.42 H new ATOM 0 HD21 ASN A 2 -3.793 8.194 6.166 1.00 53.11 H new ATOM 0 HD22 ASN A 2 -2.736 8.712 4.849 1.00 53.11 H new ATOM 24 N HIS A 3 0.385 5.196 3.537 1.00 64.41 N ATOM 25 CA HIS A 3 1.398 4.328 2.946 1.00 22.34 C ATOM 26 C HIS A 3 0.852 3.623 1.708 1.00 35.51 C ATOM 27 O HIS A 3 -0.233 3.946 1.225 1.00 71.12 O ATOM 28 CB HIS A 3 1.874 3.293 3.967 1.00 50.11 C ATOM 29 CG HIS A 3 3.372 3.201 4.075 1.00 34.41 C ATOM 30 ND1 HIS A 3 4.117 4.089 4.833 1.00 32.12 N ATOM 31 CD2 HIS A 3 4.235 2.313 3.508 1.00 23.25 C ATOM 32 CE1 HIS A 3 5.388 3.730 4.713 1.00 42.03 C ATOM 33 NE2 HIS A 3 5.508 2.663 3.922 1.00 41.21 N ATOM 0 H HIS A 3 -0.126 4.779 4.315 1.00 64.41 H new ATOM 0 HA HIS A 3 2.243 4.948 2.648 1.00 22.34 H new ATOM 0 HB2 HIS A 3 1.462 3.543 4.945 1.00 50.11 H new ATOM 0 HB3 HIS A 3 1.477 2.315 3.694 1.00 50.11 H new ATOM 0 HD2 HIS A 3 3.975 1.491 2.858 1.00 23.25 H new ATOM 0 HE1 HIS A 3 6.215 4.234 5.191 1.00 42.03 H new ATOM 0 HE2 HIS A 3 6.377 2.192 3.669 1.00 41.21 H new ATOM 41 N TRP A 4 1.612 2.658 1.200 1.00 4.41 N ATOM 42 CA TRP A 4 1.205 1.908 0.017 1.00 42.31 C ATOM 43 C TRP A 4 0.851 0.470 0.380 1.00 54.10 C ATOM 44 O TRP A 4 -0.174 -0.054 -0.054 1.00 21.14 O ATOM 45 CB TRP A 4 2.319 1.924 -1.030 1.00 53.22 C ATOM 46 CG TRP A 4 3.650 1.495 -0.489 1.00 14.15 C ATOM 47 CD1 TRP A 4 4.570 2.281 0.142 1.00 5.54 C ATOM 48 CD2 TRP A 4 4.208 0.178 -0.533 1.00 32.43 C ATOM 49 NE1 TRP A 4 5.667 1.532 0.494 1.00 4.44 N ATOM 50 CE2 TRP A 4 5.470 0.239 0.091 1.00 63.51 C ATOM 51 CE3 TRP A 4 3.765 -1.048 -1.038 1.00 52.32 C ATOM 52 CZ2 TRP A 4 6.290 -0.878 0.221 1.00 12.11 C ATOM 53 CZ3 TRP A 4 4.581 -2.156 -0.908 1.00 12.41 C ATOM 54 CH2 TRP A 4 5.832 -2.065 -0.282 1.00 34.35 C ATOM 0 H TRP A 4 2.512 2.377 1.589 1.00 4.41 H new ATOM 0 HA TRP A 4 0.319 2.386 -0.399 1.00 42.31 H new ATOM 0 HB2 TRP A 4 2.042 1.268 -1.855 1.00 53.22 H new ATOM 0 HB3 TRP A 4 2.409 2.930 -1.439 1.00 53.22 H new ATOM 0 HD1 TRP A 4 4.453 3.337 0.336 1.00 5.54 H new ATOM 0 HE1 TRP A 4 6.494 1.883 0.977 1.00 4.44 H new ATOM 0 HE3 TRP A 4 2.802 -1.128 -1.521 1.00 52.32 H new ATOM 0 HZ2 TRP A 4 7.254 -0.810 0.702 1.00 12.11 H new ATOM 0 HZ3 TRP A 4 4.249 -3.108 -1.295 1.00 12.41 H new ATOM 0 HH2 TRP A 4 6.446 -2.949 -0.195 1.00 34.35 H new ATOM 65 N ALA A 5 1.706 -0.161 1.178 1.00 73.31 N ATOM 66 CA ALA A 5 1.481 -1.539 1.600 1.00 43.53 C ATOM 67 C ALA A 5 0.095 -1.705 2.214 1.00 54.03 C ATOM 68 O ALA A 5 -0.494 -2.784 2.157 1.00 73.43 O ATOM 69 CB ALA A 5 2.554 -1.969 2.590 1.00 13.44 C ATOM 0 H ALA A 5 2.560 0.259 1.545 1.00 73.31 H new ATOM 0 HA ALA A 5 1.538 -2.178 0.719 1.00 43.53 H new ATOM 0 HB1 ALA A 5 2.374 -2.999 2.897 1.00 13.44 H new ATOM 0 HB2 ALA A 5 3.534 -1.897 2.119 1.00 13.44 H new ATOM 0 HB3 ALA A 5 2.523 -1.319 3.465 1.00 13.44 H new ATOM 75 N VAL A 6 -0.420 -0.630 2.802 1.00 10.33 N ATOM 76 CA VAL A 6 -1.739 -0.657 3.426 1.00 12.04 C ATOM 77 C VAL A 6 -2.787 -1.212 2.469 1.00 2.50 C ATOM 78 O VAL A 6 -3.770 -1.818 2.893 1.00 32.12 O ATOM 79 CB VAL A 6 -2.168 0.746 3.887 1.00 65.12 C ATOM 80 CG1 VAL A 6 -1.216 1.277 4.947 1.00 61.13 C ATOM 81 CG2 VAL A 6 -2.243 1.698 2.702 1.00 33.13 C ATOM 0 H VAL A 6 0.055 0.271 2.860 1.00 10.33 H new ATOM 0 HA VAL A 6 -1.667 -1.309 4.296 1.00 12.04 H new ATOM 0 HB VAL A 6 -3.161 0.674 4.330 1.00 65.12 H new ATOM 0 HG11 VAL A 6 -1.537 2.271 5.260 1.00 61.13 H new ATOM 0 HG12 VAL A 6 -1.219 0.607 5.807 1.00 61.13 H new ATOM 0 HG13 VAL A 6 -0.208 1.334 4.535 1.00 61.13 H new ATOM 0 HG21 VAL A 6 -2.548 2.686 3.048 1.00 33.13 H new ATOM 0 HG22 VAL A 6 -1.264 1.766 2.227 1.00 33.13 H new ATOM 0 HG23 VAL A 6 -2.971 1.325 1.981 1.00 33.13 H new ATOM 91 N GLY A 7 -2.572 -0.999 1.174 1.00 4.44 N ATOM 92 CA GLY A 7 -3.508 -1.482 0.177 1.00 22.53 C ATOM 93 C GLY A 7 -2.861 -2.429 -0.814 1.00 61.13 C ATOM 94 O GLY A 7 -3.510 -3.341 -1.328 1.00 5.11 O ATOM 0 H GLY A 7 -1.766 -0.500 0.798 1.00 4.44 H new ATOM 0 HA2 GLY A 7 -4.334 -1.990 0.674 1.00 22.53 H new ATOM 0 HA3 GLY A 7 -3.933 -0.634 -0.360 1.00 22.53 H new ATOM 98 N HIS A 8 -1.578 -2.213 -1.085 1.00 54.42 N ATOM 99 CA HIS A 8 -0.843 -3.054 -2.024 1.00 62.42 C ATOM 100 C HIS A 8 -0.468 -4.386 -1.380 1.00 71.32 C ATOM 101 O HIS A 8 -0.179 -5.363 -2.072 1.00 13.13 O ATOM 102 CB HIS A 8 0.416 -2.335 -2.506 1.00 60.53 C ATOM 103 CG HIS A 8 0.418 -2.033 -3.979 1.00 51.04 C ATOM 104 ND1 HIS A 8 1.557 -2.141 -4.758 1.00 12.40 N ATOM 105 CD2 HIS A 8 -0.602 -1.629 -4.788 1.00 51.05 C ATOM 106 CE1 HIS A 8 1.217 -1.808 -5.995 1.00 72.21 C ATOM 107 NE2 HIS A 8 -0.079 -1.491 -6.063 1.00 5.32 N ATOM 0 H HIS A 8 -1.026 -1.464 -0.668 1.00 54.42 H new ATOM 0 HA HIS A 8 -1.489 -3.253 -2.879 1.00 62.42 H new ATOM 0 HB2 HIS A 8 0.524 -1.402 -1.953 1.00 60.53 H new ATOM 0 HB3 HIS A 8 1.286 -2.948 -2.269 1.00 60.53 H new ATOM 0 HD2 HIS A 8 -1.625 -1.450 -4.491 1.00 51.05 H new ATOM 0 HE1 HIS A 8 1.896 -1.795 -6.835 1.00 72.21 H new ATOM 0 HE2 HIS A 8 -0.588 -1.201 -6.898 1.00 5.32 H new ATOM 115 N LEU A 9 -0.476 -4.419 -0.052 1.00 44.23 N ATOM 116 CA LEU A 9 -0.136 -5.631 0.685 1.00 20.31 C ATOM 117 C LEU A 9 -1.284 -6.055 1.596 1.00 4.20 C ATOM 118 O LEU A 9 -1.965 -7.045 1.333 1.00 2.05 O ATOM 119 CB LEU A 9 1.132 -5.410 1.513 1.00 20.52 C ATOM 120 CG LEU A 9 2.456 -5.638 0.784 1.00 42.24 C ATOM 121 CD1 LEU A 9 3.629 -5.333 1.703 1.00 65.33 C ATOM 122 CD2 LEU A 9 2.542 -7.065 0.264 1.00 21.34 C ATOM 0 H LEU A 9 -0.714 -3.621 0.536 1.00 44.23 H new ATOM 0 HA LEU A 9 0.043 -6.427 -0.038 1.00 20.31 H new ATOM 0 HB2 LEU A 9 1.120 -4.388 1.893 1.00 20.52 H new ATOM 0 HB3 LEU A 9 1.097 -6.072 2.378 1.00 20.52 H new ATOM 0 HG LEU A 9 2.500 -4.960 -0.068 1.00 42.24 H new ATOM 0 HD11 LEU A 9 4.564 -5.501 1.168 1.00 65.33 H new ATOM 0 HD12 LEU A 9 3.577 -4.293 2.026 1.00 65.33 H new ATOM 0 HD13 LEU A 9 3.588 -5.986 2.575 1.00 65.33 H new ATOM 0 HD21 LEU A 9 3.492 -7.208 -0.252 1.00 21.34 H new ATOM 0 HD22 LEU A 9 2.475 -7.761 1.100 1.00 21.34 H new ATOM 0 HD23 LEU A 9 1.721 -7.250 -0.429 1.00 21.34 H new ATOM 134 N MET A 10 -1.494 -5.295 2.667 1.00 34.05 N ATOM 135 CA MET A 10 -2.563 -5.589 3.614 1.00 33.31 C ATOM 136 C MET A 10 -3.736 -4.632 3.425 1.00 74.40 C ATOM 137 O MET A 10 -4.352 -4.190 4.395 1.00 40.32 O ATOM 138 CB MET A 10 -2.041 -5.498 5.049 1.00 2.20 C ATOM 139 CG MET A 10 -1.648 -4.089 5.463 1.00 24.34 C ATOM 140 SD MET A 10 -0.426 -4.071 6.789 1.00 62.12 S ATOM 141 CE MET A 10 1.064 -3.689 5.871 1.00 2.12 C ATOM 0 H MET A 10 -0.938 -4.472 2.900 1.00 34.05 H new ATOM 0 HA MET A 10 -2.912 -6.604 3.426 1.00 33.31 H new ATOM 0 HB2 MET A 10 -2.807 -5.868 5.730 1.00 2.20 H new ATOM 0 HB3 MET A 10 -1.177 -6.154 5.155 1.00 2.20 H new ATOM 0 HG2 MET A 10 -1.249 -3.558 4.599 1.00 24.34 H new ATOM 0 HG3 MET A 10 -2.537 -3.548 5.786 1.00 24.34 H new ATOM 0 HE1 MET A 10 1.911 -3.643 6.555 1.00 2.12 H new ATOM 0 HE2 MET A 10 1.241 -4.464 5.126 1.00 2.12 H new ATOM 0 HE3 MET A 10 0.948 -2.727 5.373 1.00 2.12 H new TER 151 MET A 10