USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 0 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 7 HIS : no HD1:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 9 GLN : amide:sc= -1.44 K(o=-1.4,f=-5.3!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0301 X(o=-0.03,f=-0.1) USER MOD Single : A 14 GLN : amide:sc= -0.295 X(o=-0.29,f=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N HIS A 7 0.831 10.498 0.079 1.00 0.00 N ATOM 59 CA HIS A 7 -0.355 9.793 0.640 1.00 0.00 C ATOM 60 C HIS A 7 -0.140 8.287 1.079 1.00 0.00 C ATOM 61 O HIS A 7 -0.696 7.281 0.551 1.00 0.00 O ATOM 62 CB HIS A 7 -1.576 9.988 -0.406 1.00 0.00 C ATOM 63 CG HIS A 7 -1.124 10.595 -1.737 1.00 0.00 C ATOM 64 ND1 HIS A 7 -0.447 9.572 -2.544 1.00 0.00 N ATOM 65 CD2 HIS A 7 -1.115 11.781 -2.446 1.00 0.00 C ATOM 66 CE1 HIS A 7 -0.091 10.298 -3.618 1.00 0.00 C ATOM 67 NE2 HIS A 7 -0.451 11.606 -3.656 1.00 0.00 N ATOM 0 HA HIS A 7 -0.585 10.254 1.601 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.046 9.023 -0.593 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.334 10.630 0.043 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.558 12.707 -2.110 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.466 9.852 -4.429 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -0.277 12.292 -4.391 1.00 0.00 H new ATOM 68 N PRO A 8 0.735 8.334 2.120 1.00 0.00 N ATOM 69 CA PRO A 8 0.988 6.963 2.810 1.00 0.00 C ATOM 70 C PRO A 8 -0.100 5.943 3.389 1.00 0.00 C ATOM 71 O PRO A 8 0.152 4.694 3.348 1.00 0.00 O ATOM 72 CB PRO A 8 2.101 7.344 3.858 1.00 0.00 C ATOM 73 CG PRO A 8 2.255 8.886 4.111 1.00 0.00 C ATOM 74 CD PRO A 8 1.548 9.400 2.823 1.00 0.00 C ATOM 0 HA PRO A 8 1.181 6.277 1.985 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.874 6.854 4.805 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.057 6.947 3.515 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.762 9.216 5.025 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.296 9.202 4.178 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.895 10.233 3.083 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.299 9.787 2.135 1.00 0.00 H new ATOM 75 N GLN A 9 -1.253 6.457 3.798 1.00 0.00 N ATOM 76 CA GLN A 9 -2.588 5.928 4.190 1.00 0.00 C ATOM 77 C GLN A 9 -3.435 5.166 3.071 1.00 0.00 C ATOM 78 O GLN A 9 -4.209 4.219 3.458 1.00 0.00 O ATOM 79 CB GLN A 9 -3.546 7.123 4.599 1.00 0.00 C ATOM 80 CG GLN A 9 -5.010 6.795 5.109 1.00 0.00 C ATOM 81 CD GLN A 9 -6.131 6.474 4.106 1.00 0.00 C ATOM 82 OE1 GLN A 9 -5.892 6.486 2.888 1.00 0.00 O ATOM 83 NE2 GLN A 9 -7.351 6.177 4.484 1.00 0.00 N ATOM 0 H GLN A 9 -1.291 7.473 3.884 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.323 5.223 4.978 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.045 7.693 5.382 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.638 7.781 3.735 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.932 5.945 5.787 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.343 7.647 5.702 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.587 6.157 5.476 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -8.064 5.966 3.786 1.00 0.00 H new ATOM 84 N SER A 10 -3.398 5.621 1.825 1.00 0.00 N ATOM 85 CA SER A 10 -4.007 5.191 0.533 1.00 0.00 C ATOM 86 C SER A 10 -3.319 3.904 -0.115 1.00 0.00 C ATOM 87 O SER A 10 -4.056 3.113 -0.799 1.00 0.00 O ATOM 88 CB SER A 10 -4.135 6.265 -0.619 1.00 0.00 C ATOM 89 OG SER A 10 -5.099 5.993 -1.671 1.00 0.00 O ATOM 0 H SER A 10 -2.839 6.456 1.651 1.00 0.00 H new ATOM 0 HA SER A 10 -5.014 4.976 0.890 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.392 7.221 -0.163 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.155 6.385 -1.081 1.00 0.00 H new ATOM 0 HG SER A 10 -5.088 6.726 -2.322 1.00 0.00 H new ATOM 90 N TRP A 11 -2.005 3.777 -0.022 1.00 0.00 N ATOM 91 CA TRP A 11 -1.032 2.684 -0.307 1.00 0.00 C ATOM 92 C TRP A 11 -1.289 1.561 0.798 1.00 0.00 C ATOM 93 O TRP A 11 -1.086 0.345 0.466 1.00 0.00 O ATOM 94 CB TRP A 11 0.446 3.127 -0.009 1.00 0.00 C ATOM 95 CG TRP A 11 1.447 4.403 -0.007 1.00 0.00 C ATOM 96 CD1 TRP A 11 1.163 5.594 -0.732 1.00 0.00 C ATOM 97 CD2 TRP A 11 2.619 4.641 0.703 1.00 0.00 C ATOM 98 NE1 TRP A 11 2.152 6.571 -0.557 1.00 0.00 N ATOM 99 CE2 TRP A 11 3.034 5.956 0.351 1.00 0.00 C ATOM 100 CE3 TRP A 11 3.362 3.898 1.671 1.00 0.00 C ATOM 101 CZ2 TRP A 11 4.240 6.516 0.859 1.00 0.00 C ATOM 102 CZ3 TRP A 11 4.535 4.504 2.216 1.00 0.00 C ATOM 103 CH2 TRP A 11 4.965 5.766 1.781 1.00 0.00 C ATOM 0 H TRP A 11 -1.483 4.584 0.319 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.155 2.382 -1.347 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.561 2.776 1.017 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.998 2.436 -0.646 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.285 5.729 -1.347 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.217 7.496 -0.981 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.048 2.912 1.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.581 7.490 0.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.099 3.982 2.975 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.887 6.169 2.173 1.00 0.00 H new ATOM 104 N VAL A 12 -1.563 1.952 2.035 1.00 0.00 N ATOM 105 CA VAL A 12 -1.555 1.289 3.374 1.00 0.00 C ATOM 106 C VAL A 12 -2.632 0.120 3.181 1.00 0.00 C ATOM 107 O VAL A 12 -2.364 -1.030 3.662 1.00 0.00 O ATOM 108 CB VAL A 12 -2.080 2.022 4.688 1.00 0.00 C ATOM 109 CG1 VAL A 12 -3.246 1.309 5.450 1.00 0.00 C ATOM 110 CG2 VAL A 12 -1.047 2.279 5.825 1.00 0.00 C ATOM 0 H VAL A 12 -1.852 2.922 2.163 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.499 1.107 3.575 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.386 2.949 4.203 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.521 1.896 6.326 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.109 1.216 4.790 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.922 0.317 5.766 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.539 2.783 6.657 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.639 1.328 6.168 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.239 2.906 5.448 1.00 0.00 H new ATOM 111 N HIS A 13 -3.793 0.456 2.641 1.00 0.00 N ATOM 112 CA HIS A 13 -5.047 -0.255 2.273 1.00 0.00 C ATOM 113 C HIS A 13 -4.896 -1.377 1.146 1.00 0.00 C ATOM 114 O HIS A 13 -5.463 -2.502 1.335 1.00 0.00 O ATOM 115 CB HIS A 13 -6.174 0.848 1.879 1.00 0.00 C ATOM 116 CG HIS A 13 -7.488 0.133 1.522 1.00 0.00 C ATOM 117 ND1 HIS A 13 -7.911 -0.691 2.662 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.357 -0.100 0.474 1.00 0.00 C ATOM 119 CE1 HIS A 13 -8.956 -1.342 2.124 1.00 0.00 C ATOM 120 NE2 HIS A 13 -9.305 -1.049 0.845 1.00 0.00 N ATOM 0 H HIS A 13 -3.913 1.439 2.395 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.353 -0.824 3.151 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.335 1.533 2.712 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.832 1.447 1.035 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.308 0.383 -0.491 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.504 -2.078 2.693 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.073 -1.430 0.292 1.00 0.00 H new ATOM 121 N GLN A 14 -4.231 -1.051 0.044 1.00 0.00 N ATOM 122 CA GLN A 14 -3.583 -1.828 -1.049 1.00 0.00 C ATOM 123 C GLN A 14 -2.480 -2.902 -0.615 1.00 0.00 C ATOM 124 O GLN A 14 -2.374 -3.971 -1.301 1.00 0.00 O ATOM 125 CB GLN A 14 -2.776 -0.851 -2.000 1.00 0.00 C ATOM 126 CG GLN A 14 -2.761 -1.116 -3.560 1.00 0.00 C ATOM 127 CD GLN A 14 -1.975 -2.303 -4.144 1.00 0.00 C ATOM 128 OE1 GLN A 14 -0.891 -2.104 -4.715 1.00 0.00 O ATOM 129 NE2 GLN A 14 -2.399 -3.541 -4.058 1.00 0.00 N ATOM 0 H GLN A 14 -4.104 -0.058 -0.150 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.430 -2.346 -1.498 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.168 0.154 -1.843 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.740 -0.846 -1.660 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.798 -1.230 -3.877 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.380 -0.213 -4.036 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.285 -3.746 -3.596 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.843 -4.299 -4.453 1.00 0.00 H new ATOM 130 N ILE A 15 -1.786 -2.656 0.487 1.00 0.00 N ATOM 131 CA ILE A 15 -0.646 -3.298 1.203 1.00 0.00 C ATOM 132 C ILE A 15 -1.222 -4.491 2.099 1.00 0.00 C ATOM 133 O ILE A 15 -0.580 -5.602 2.081 1.00 0.00 O ATOM 134 CB ILE A 15 0.410 -2.558 2.166 1.00 0.00 C ATOM 135 CG1 ILE A 15 1.453 -1.619 1.436 1.00 0.00 C ATOM 136 CG2 ILE A 15 1.232 -3.500 3.106 1.00 0.00 C ATOM 137 CD1 ILE A 15 2.963 -1.942 1.515 1.00 0.00 C ATOM 0 H ILE A 15 -2.057 -1.830 1.020 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.036 -3.486 0.319 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.274 -1.952 2.760 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.181 -1.590 0.381 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.315 -0.612 1.829 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.914 -2.904 3.713 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.551 -4.048 3.757 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.805 -4.205 2.504 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.525 -1.193 0.957 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.283 -1.934 2.557 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.147 -2.927 1.086 1.00 0.00 H new ATOM 138 N ALA A 16 -2.275 -4.281 2.874 1.00 0.00 N ATOM 139 CA ALA A 16 -3.249 -5.135 3.608 1.00 0.00 C ATOM 140 C ALA A 16 -4.133 -6.112 2.702 1.00 0.00 C ATOM 141 O ALA A 16 -4.355 -7.294 3.127 1.00 0.00 O ATOM 142 CB ALA A 16 -4.296 -4.130 4.211 1.00 0.00 C ATOM 0 H ALA A 16 -2.528 -3.308 3.045 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.672 -5.750 4.298 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.051 -4.683 4.770 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.789 -3.433 4.878 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.775 -3.576 3.404 1.00 0.00 H new ATOM 143 N LEU A 17 -4.694 -5.600 1.617 1.00 0.00 N ATOM 144 CA LEU A 17 -5.666 -6.052 0.578 1.00 0.00 C ATOM 145 C LEU A 17 -4.956 -7.195 -0.282 1.00 0.00 C ATOM 146 O LEU A 17 -5.507 -8.343 -0.348 1.00 0.00 O ATOM 147 CB LEU A 17 -6.343 -4.880 -0.308 1.00 0.00 C ATOM 148 CG LEU A 17 -7.114 -5.018 -1.691 1.00 0.00 C ATOM 149 CD1 LEU A 17 -6.978 -6.408 -2.334 1.00 0.00 C ATOM 150 CD2 LEU A 17 -8.617 -4.664 -1.622 1.00 0.00 C ATOM 0 H LEU A 17 -4.426 -4.644 1.382 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.543 -6.456 1.084 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.048 -4.389 0.362 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.539 -4.170 -0.501 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.613 -4.279 -2.315 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.529 -6.429 -3.274 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.926 -6.619 -2.525 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.382 -7.162 -1.659 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.065 -4.785 -2.608 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.115 -5.326 -0.913 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.733 -3.630 -1.296 1.00 0.00 H new ATOM 151 N ARG A 18 -3.758 -6.918 -0.784 1.00 0.00 N ATOM 152 CA ARG A 18 -2.653 -7.706 -1.395 1.00 0.00 C ATOM 153 C ARG A 18 -1.967 -8.676 -0.320 1.00 0.00 C ATOM 154 O ARG A 18 -1.357 -9.708 -0.782 1.00 0.00 O ATOM 155 CB ARG A 18 -1.544 -6.931 -2.261 1.00 0.00 C ATOM 156 CG ARG A 18 -0.332 -7.690 -2.907 1.00 0.00 C ATOM 157 CD ARG A 18 0.770 -6.734 -3.430 1.00 0.00 C ATOM 158 NE ARG A 18 0.733 -6.460 -4.901 1.00 0.00 N ATOM 159 CZ ARG A 18 1.709 -6.598 -5.794 1.00 0.00 C ATOM 160 NH1 ARG A 18 2.939 -6.924 -5.505 1.00 0.00 N ATOM 161 NH2 ARG A 18 1.418 -6.401 -7.038 1.00 0.00 N ATOM 0 H ARG A 18 -3.472 -5.939 -0.774 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.182 -8.278 -2.158 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.070 -6.426 -3.071 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.127 -6.155 -1.620 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.101 -8.366 -2.170 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.693 -8.305 -3.731 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.688 -5.786 -2.898 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.743 -7.157 -3.180 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.158 -6.123 -5.267 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.208 -7.093 -4.536 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.632 -7.010 -6.249 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.466 -6.149 -7.305 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.140 -6.498 -7.752 1.00 0.00 H new ATOM 162 N MET A 19 -2.126 -8.452 0.975 1.00 0.00 N ATOM 163 CA MET A 19 -1.797 -9.185 2.232 1.00 0.00 C ATOM 164 C MET A 19 -2.768 -10.441 2.414 1.00 0.00 C ATOM 165 O MET A 19 -2.234 -11.585 2.608 1.00 0.00 O ATOM 166 CB MET A 19 -1.705 -8.148 3.425 1.00 0.00 C ATOM 167 CG MET A 19 -0.442 -8.001 4.335 1.00 0.00 C ATOM 168 SD MET A 19 -0.037 -9.421 5.366 1.00 0.00 S ATOM 169 CE MET A 19 1.538 -8.954 6.094 1.00 0.00 C ATOM 0 H MET A 19 -2.580 -7.577 1.236 1.00 0.00 H new ATOM 0 HA MET A 19 -0.810 -9.647 2.200 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.891 -7.164 2.994 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.540 -8.368 4.090 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.416 -7.784 3.698 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.585 -7.136 4.983 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.887 -9.752 6.749 1.00 0.00 H new ATOM 0 HE2 MET A 19 2.269 -8.788 5.303 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.414 -8.038 6.672 1.00 0.00 H new