USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 hydrogens (2 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+ -123:sc= 0.144 (180deg=0) USER MOD Single : A 4 SER OG : rot 33:sc= 0.0852 USER MOD Single : A 5 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.136 -13.406 6.493 1.00 0.00 N ATOM 2 CA GLY A 1 5.827 -14.094 5.401 1.00 0.00 C ATOM 3 C GLY A 1 6.323 -13.077 4.393 1.00 0.00 C ATOM 4 O GLY A 1 6.238 -11.871 4.640 1.00 0.00 O ATOM 0 H1 GLY A 1 5.586 -13.651 7.398 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.192 -12.378 6.346 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.138 -13.699 6.512 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.665 -14.671 5.793 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.152 -14.801 4.918 1.00 0.00 H new ATOM 10 N CYS A 2 6.866 -13.538 3.262 1.00 0.00 N ATOM 11 CA CYS A 2 7.547 -12.654 2.329 1.00 0.00 C ATOM 12 C CYS A 2 7.082 -12.823 0.888 1.00 0.00 C ATOM 13 O CYS A 2 6.734 -11.819 0.281 1.00 0.00 O ATOM 14 CB CYS A 2 9.064 -12.748 2.527 1.00 0.00 C ATOM 15 SG CYS A 2 9.661 -11.387 3.558 1.00 0.00 S ATOM 0 H CYS A 2 6.844 -14.517 2.977 1.00 0.00 H new ATOM 0 HA CYS A 2 7.262 -11.627 2.560 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.316 -13.701 2.992 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.564 -12.724 1.559 1.00 0.00 H new ATOM 20 N CYS A 3 7.029 -14.025 0.309 1.00 0.00 N ATOM 21 CA CYS A 3 6.548 -14.136 -1.075 1.00 0.00 C ATOM 22 C CYS A 3 5.085 -13.686 -1.178 1.00 0.00 C ATOM 23 O CYS A 3 4.695 -13.015 -2.129 1.00 0.00 O ATOM 24 CB CYS A 3 6.648 -15.566 -1.607 1.00 0.00 C ATOM 25 SG CYS A 3 8.254 -16.384 -1.650 1.00 0.00 S ATOM 0 H CYS A 3 7.300 -14.903 0.752 1.00 0.00 H new ATOM 0 HA CYS A 3 7.188 -13.490 -1.676 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.981 -16.186 -1.007 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.254 -15.565 -2.623 1.00 0.00 H new ATOM 30 N SER A 4 4.280 -14.059 -0.185 1.00 0.00 N ATOM 31 CA SER A 4 2.867 -13.736 -0.073 1.00 0.00 C ATOM 32 C SER A 4 2.615 -12.342 0.510 1.00 0.00 C ATOM 33 O SER A 4 1.458 -11.946 0.657 1.00 0.00 O ATOM 34 CB SER A 4 2.222 -14.825 0.799 1.00 0.00 C ATOM 35 OG SER A 4 3.044 -15.145 1.919 1.00 0.00 O ATOM 0 H SER A 4 4.615 -14.621 0.598 1.00 0.00 H new ATOM 0 HA SER A 4 2.424 -13.712 -1.069 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.246 -14.485 1.146 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.053 -15.721 0.201 1.00 0.00 H new ATOM 0 HG SER A 4 3.525 -14.343 2.212 1.00 0.00 H new ATOM 41 N ASN A 5 3.656 -11.637 0.960 1.00 0.00 N ATOM 42 CA ASN A 5 3.547 -10.289 1.503 1.00 0.00 C ATOM 43 C ASN A 5 4.104 -9.277 0.510 1.00 0.00 C ATOM 44 O ASN A 5 5.278 -9.405 0.170 1.00 0.00 O ATOM 45 CB ASN A 5 4.241 -10.202 2.856 1.00 0.00 C ATOM 46 CG ASN A 5 3.714 -9.004 3.617 1.00 0.00 C ATOM 47 OD1 ASN A 5 4.305 -7.933 3.595 1.00 0.00 O ATOM 48 ND2 ASN A 5 2.582 -9.157 4.280 1.00 0.00 N ATOM 0 H ASN A 5 4.611 -11.996 0.955 1.00 0.00 H new ATOM 0 HA ASN A 5 2.496 -10.050 1.663 1.00 0.00 H new ATOM 0 HB2 ASN A 5 4.066 -11.114 3.426 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.319 -10.114 2.719 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.180 -8.371 4.790 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.110 -10.061 4.282 1.00 0.00 H new ATOM 55 N PRO A 6 3.345 -8.273 0.044 1.00 0.00 N ATOM 56 CA PRO A 6 3.807 -7.323 -0.968 1.00 0.00 C ATOM 57 C PRO A 6 4.746 -6.258 -0.365 1.00 0.00 C ATOM 58 O PRO A 6 4.512 -5.051 -0.488 1.00 0.00 O ATOM 59 CB PRO A 6 2.515 -6.770 -1.581 1.00 0.00 C ATOM 60 CG PRO A 6 1.515 -6.812 -0.426 1.00 0.00 C ATOM 61 CD PRO A 6 1.964 -8.009 0.414 1.00 0.00 C ATOM 0 HA PRO A 6 4.428 -7.777 -1.740 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.652 -5.755 -1.954 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.180 -7.377 -2.422 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.536 -5.889 0.153 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.494 -6.939 -0.787 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.882 -7.789 1.479 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.336 -8.878 0.219 1.00 0.00 H new ATOM 69 N ARG A 7 5.796 -6.700 0.327 1.00 0.00 N ATOM 70 CA ARG A 7 6.884 -5.927 0.909 1.00 0.00 C ATOM 71 C ARG A 7 8.206 -6.707 0.793 1.00 0.00 C ATOM 72 O ARG A 7 9.166 -6.366 1.478 1.00 0.00 O ATOM 73 CB ARG A 7 6.482 -5.610 2.362 1.00 0.00 C ATOM 74 CG ARG A 7 7.449 -4.710 3.149 1.00 0.00 C ATOM 75 CD ARG A 7 6.740 -4.053 4.338 1.00 0.00 C ATOM 76 NE ARG A 7 7.614 -3.927 5.514 1.00 0.00 N ATOM 77 CZ ARG A 7 8.351 -2.883 5.900 1.00 0.00 C ATOM 78 NH1 ARG A 7 8.420 -1.779 5.169 1.00 0.00 N ATOM 79 NH2 ARG A 7 9.027 -2.951 7.041 1.00 0.00 N ATOM 0 H ARG A 7 5.914 -7.697 0.508 1.00 0.00 H new ATOM 0 HA ARG A 7 7.053 -4.988 0.381 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.502 -5.134 2.351 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.373 -6.551 2.901 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.293 -5.300 3.505 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.853 -3.941 2.491 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.386 -3.065 4.045 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.861 -4.641 4.603 1.00 0.00 H new ATOM 0 HE ARG A 7 7.664 -4.749 6.116 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.903 -1.715 4.292 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.990 -0.994 5.484 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.980 -3.795 7.612 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.593 -2.160 7.346 1.00 0.00 H new ATOM 93 N CYS A 8 8.286 -7.780 -0.003 1.00 0.00 N ATOM 94 CA CYS A 8 9.426 -8.701 0.002 1.00 0.00 C ATOM 95 C CYS A 8 9.885 -9.219 -1.356 1.00 0.00 C ATOM 96 O CYS A 8 10.746 -10.102 -1.422 1.00 0.00 O ATOM 97 CB CYS A 8 9.163 -9.847 0.983 1.00 0.00 C ATOM 98 SG CYS A 8 10.472 -10.097 2.207 1.00 0.00 S ATOM 0 H CYS A 8 7.558 -8.034 -0.671 1.00 0.00 H new ATOM 0 HA CYS A 8 10.273 -8.100 0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.226 -9.654 1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.029 -10.770 0.418 1.00 0.00 H new ATOM 103 N ALA A 9 9.374 -8.649 -2.441 1.00 0.00 N ATOM 104 CA ALA A 9 9.647 -9.111 -3.797 1.00 0.00 C ATOM 105 C ALA A 9 11.119 -8.948 -4.201 1.00 0.00 C ATOM 106 O ALA A 9 11.537 -9.500 -5.221 1.00 0.00 O ATOM 107 CB ALA A 9 8.741 -8.376 -4.786 1.00 0.00 C ATOM 0 H ALA A 9 8.750 -7.843 -2.403 1.00 0.00 H new ATOM 0 HA ALA A 9 9.435 -10.180 -3.821 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.949 -8.724 -5.798 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.698 -8.575 -4.541 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.930 -7.304 -4.725 1.00 0.00 H new ATOM 113 N TRP A 10 11.929 -8.227 -3.418 1.00 0.00 N ATOM 114 CA TRP A 10 13.356 -8.130 -3.598 1.00 0.00 C ATOM 115 C TRP A 10 14.040 -9.502 -3.489 1.00 0.00 C ATOM 116 O TRP A 10 15.106 -9.669 -4.085 1.00 0.00 O ATOM 117 CB TRP A 10 13.891 -7.153 -2.547 1.00 0.00 C ATOM 118 CG TRP A 10 13.641 -5.687 -2.747 1.00 0.00 C ATOM 119 CD1 TRP A 10 12.712 -5.123 -3.550 1.00 0.00 C ATOM 120 CD2 TRP A 10 14.380 -4.572 -2.165 1.00 0.00 C ATOM 121 NE1 TRP A 10 12.810 -3.749 -3.482 1.00 0.00 N ATOM 122 CE2 TRP A 10 13.823 -3.350 -2.637 1.00 0.00 C ATOM 123 CE3 TRP A 10 15.470 -4.475 -1.279 1.00 0.00 C ATOM 124 CZ2 TRP A 10 14.318 -2.100 -2.235 1.00 0.00 C ATOM 125 CZ3 TRP A 10 15.982 -3.228 -0.869 1.00 0.00 C ATOM 126 CH2 TRP A 10 15.398 -2.038 -1.338 1.00 0.00 C ATOM 0 H TRP A 10 11.587 -7.685 -2.624 1.00 0.00 H new ATOM 0 HA TRP A 10 13.578 -7.764 -4.600 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.465 -7.435 -1.584 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.969 -7.300 -2.474 1.00 0.00 H new ATOM 0 HD1 TRP A 10 12.000 -5.666 -4.154 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.206 -3.106 -3.995 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.925 -5.380 -0.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 13.872 -1.192 -2.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 16.824 -3.186 -0.194 1.00 0.00 H new ATOM 0 HH2 TRP A 10 15.777 -1.081 -1.011 1.00 0.00 H new ATOM 137 N ARG A 11 13.462 -10.454 -2.742 1.00 0.00 N ATOM 138 CA ARG A 11 13.706 -11.904 -2.680 1.00 0.00 C ATOM 139 C ARG A 11 13.056 -12.368 -1.384 1.00 0.00 C ATOM 140 O ARG A 11 13.438 -11.862 -0.323 1.00 0.00 O ATOM 141 CB ARG A 11 15.194 -12.317 -2.708 1.00 0.00 C ATOM 142 CG ARG A 11 15.680 -12.734 -4.107 1.00 0.00 C ATOM 143 CD ARG A 11 17.199 -12.913 -4.080 1.00 0.00 C ATOM 144 NE ARG A 11 17.768 -13.195 -5.409 1.00 0.00 N ATOM 145 CZ ARG A 11 19.044 -13.532 -5.639 1.00 0.00 C ATOM 146 NH1 ARG A 11 19.911 -13.621 -4.635 1.00 0.00 N ATOM 147 NH2 ARG A 11 19.436 -13.779 -6.881 1.00 0.00 N ATOM 0 H ARG A 11 12.723 -10.195 -2.088 1.00 0.00 H new ATOM 0 HA ARG A 11 13.288 -12.370 -3.572 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.802 -11.485 -2.352 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.348 -13.144 -2.015 1.00 0.00 H new ATOM 0 HG2 ARG A 11 15.198 -13.663 -4.410 1.00 0.00 H new ATOM 0 HG3 ARG A 11 15.404 -11.977 -4.841 1.00 0.00 H new ATOM 0 HD2 ARG A 11 17.659 -12.010 -3.678 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.451 -13.728 -3.402 1.00 0.00 H new ATOM 0 HE ARG A 11 17.145 -13.129 -6.214 1.00 0.00 H new ATOM 0 HH11 ARG A 11 19.607 -13.432 -3.680 1.00 0.00 H new ATOM 0 HH12 ARG A 11 20.881 -13.878 -4.820 1.00 0.00 H new ATOM 0 HH21 ARG A 11 18.769 -13.712 -7.649 1.00 0.00 H new ATOM 0 HH22 ARG A 11 20.405 -14.036 -7.068 1.00 0.00 H new ATOM 161 N CYS A 12 12.099 -13.292 -1.444 1.00 0.00 N ATOM 162 CA CYS A 12 11.457 -13.821 -0.254 1.00 0.00 C ATOM 163 C CYS A 12 12.347 -14.964 0.227 1.00 0.00 C ATOM 164 O CYS A 12 12.234 -16.086 -0.262 1.00 0.00 O ATOM 165 CB CYS A 12 10.058 -14.363 -0.532 1.00 0.00 C ATOM 166 SG CYS A 12 9.627 -14.985 -2.167 1.00 0.00 S ATOM 0 H CYS A 12 11.752 -13.690 -2.317 1.00 0.00 H new ATOM 0 HA CYS A 12 11.341 -13.027 0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.879 -15.171 0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.352 -13.568 -0.294 1.00 0.00 H new HETATM 171 N NH2 A 13 13.278 -14.713 1.126 1.00 0.00 N TER 174 NH2 A 13