USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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+ -116:sc= 0.079 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.911 1.028 2.906 1.00 0.00 N ATOM 2 CA GLY A 1 8.856 2.150 2.955 1.00 0.00 C ATOM 3 C GLY A 1 8.164 3.458 2.621 1.00 0.00 C ATOM 4 O GLY A 1 7.064 3.466 2.063 1.00 0.00 O ATOM 0 H1 GLY A 1 7.818 0.611 3.854 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.983 1.370 2.585 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.262 0.307 2.244 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.300 2.213 3.948 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.670 1.975 2.252 1.00 0.00 H new ATOM 10 N CYS A 2 8.822 4.575 2.934 1.00 0.00 N ATOM 11 CA CYS A 2 8.243 5.912 3.078 1.00 0.00 C ATOM 12 C CYS A 2 7.638 6.482 1.786 1.00 0.00 C ATOM 13 O CYS A 2 6.928 7.486 1.825 1.00 0.00 O ATOM 14 CB CYS A 2 9.361 6.849 3.551 1.00 0.00 C ATOM 15 SG CYS A 2 10.691 7.067 2.330 1.00 0.00 S ATOM 0 H CYS A 2 9.828 4.571 3.103 1.00 0.00 H new ATOM 0 HA CYS A 2 7.420 5.834 3.789 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.932 7.823 3.787 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.787 6.456 4.474 1.00 0.00 H new ATOM 20 N CYS A 3 7.925 5.834 0.658 1.00 0.00 N ATOM 21 CA CYS A 3 7.648 6.207 -0.717 1.00 0.00 C ATOM 22 C CYS A 3 6.206 6.646 -0.948 1.00 0.00 C ATOM 23 O CYS A 3 5.963 7.577 -1.712 1.00 0.00 O ATOM 24 CB CYS A 3 7.931 4.983 -1.597 1.00 0.00 C ATOM 25 SG CYS A 3 9.312 3.930 -1.072 1.00 0.00 S ATOM 0 H CYS A 3 8.410 4.938 0.697 1.00 0.00 H new ATOM 0 HA CYS A 3 8.281 7.059 -0.964 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.029 4.372 -1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.128 5.328 -2.612 1.00 0.00 H new ATOM 30 N SER A 4 5.248 5.957 -0.321 1.00 0.00 N ATOM 31 CA SER A 4 3.824 6.157 -0.563 1.00 0.00 C ATOM 32 C SER A 4 3.316 7.459 0.069 1.00 0.00 C ATOM 33 O SER A 4 2.154 7.824 -0.127 1.00 0.00 O ATOM 34 CB SER A 4 3.063 4.944 -0.018 1.00 0.00 C ATOM 35 OG SER A 4 2.675 4.112 -1.090 1.00 0.00 O ATOM 0 H SER A 4 5.446 5.238 0.375 1.00 0.00 H new ATOM 0 HA SER A 4 3.653 6.249 -1.636 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.692 4.389 0.678 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.185 5.272 0.538 1.00 0.00 H new ATOM 0 HG SER A 4 2.190 3.335 -0.742 1.00 0.00 H new ATOM 41 N ASP A 5 4.155 8.178 0.810 1.00 0.00 N ATOM 42 CA ASP A 5 3.969 9.572 1.154 1.00 0.00 C ATOM 43 C ASP A 5 5.004 10.361 0.346 1.00 0.00 C ATOM 44 O ASP A 5 6.205 10.207 0.589 1.00 0.00 O ATOM 45 CB ASP A 5 4.147 9.734 2.659 1.00 0.00 C ATOM 46 CG ASP A 5 4.400 11.183 3.065 1.00 0.00 C ATOM 47 OD1 ASP A 5 3.850 12.119 2.441 1.00 0.00 O ATOM 48 OD2 ASP A 5 5.119 11.382 4.069 1.00 0.00 O ATOM 0 H ASP A 5 5.012 7.785 1.198 1.00 0.00 H new ATOM 0 HA ASP A 5 2.972 9.942 0.913 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.256 9.368 3.168 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.981 9.116 2.992 1.00 0.00 H new ATOM 53 N PRO A 6 4.586 11.170 -0.645 1.00 0.00 N ATOM 54 CA PRO A 6 5.462 11.618 -1.721 1.00 0.00 C ATOM 55 C PRO A 6 6.596 12.534 -1.260 1.00 0.00 C ATOM 56 O PRO A 6 7.553 12.745 -2.009 1.00 0.00 O ATOM 57 CB PRO A 6 4.548 12.305 -2.738 1.00 0.00 C ATOM 58 CG PRO A 6 3.344 12.746 -1.917 1.00 0.00 C ATOM 59 CD PRO A 6 3.228 11.639 -0.876 1.00 0.00 C ATOM 0 HA PRO A 6 5.987 10.766 -2.152 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.043 13.155 -3.208 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.257 11.623 -3.537 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.503 13.721 -1.456 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.444 12.825 -2.527 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.781 12.013 0.045 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.590 10.831 -1.234 1.00 0.00 H new ATOM 67 N ARG A 7 6.577 13.031 -0.019 1.00 0.00 N ATOM 68 CA ARG A 7 7.680 13.806 0.539 1.00 0.00 C ATOM 69 C ARG A 7 8.974 13.002 0.669 1.00 0.00 C ATOM 70 O ARG A 7 10.057 13.580 0.786 1.00 0.00 O ATOM 71 CB ARG A 7 7.222 14.378 1.889 1.00 0.00 C ATOM 72 CG ARG A 7 6.709 15.810 1.812 1.00 0.00 C ATOM 73 CD ARG A 7 7.854 16.807 1.640 1.00 0.00 C ATOM 74 NE ARG A 7 7.421 18.114 2.119 1.00 0.00 N ATOM 75 CZ ARG A 7 8.197 19.148 2.458 1.00 0.00 C ATOM 76 NH1 ARG A 7 9.520 19.056 2.414 1.00 0.00 N ATOM 77 NH2 ARG A 7 7.653 20.291 2.851 1.00 0.00 N ATOM 0 H ARG A 7 5.795 12.905 0.623 1.00 0.00 H new ATOM 0 HA ARG A 7 7.926 14.615 -0.148 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.435 13.742 2.293 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.055 14.338 2.590 1.00 0.00 H new ATOM 0 HG2 ARG A 7 6.015 15.904 0.977 1.00 0.00 H new ATOM 0 HG3 ARG A 7 6.152 16.047 2.718 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.730 16.474 2.196 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.146 16.868 0.592 1.00 0.00 H new ATOM 0 HE ARG A 7 6.414 18.255 2.205 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.961 18.185 2.118 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.096 19.856 2.676 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.638 20.384 2.896 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.249 21.077 3.109 1.00 0.00 H new ATOM 91 N CYS A 8 8.863 11.686 0.554 1.00 0.00 N ATOM 92 CA CYS A 8 9.930 10.699 0.621 1.00 0.00 C ATOM 93 C CYS A 8 9.945 9.830 -0.649 1.00 0.00 C ATOM 94 O CYS A 8 10.513 8.741 -0.659 1.00 0.00 O ATOM 95 CB CYS A 8 9.761 9.903 1.916 1.00 0.00 C ATOM 96 SG CYS A 8 11.212 9.017 2.543 1.00 0.00 S ATOM 0 H CYS A 8 7.955 11.248 0.400 1.00 0.00 H new ATOM 0 HA CYS A 8 10.909 11.177 0.650 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.424 10.590 2.692 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.962 9.177 1.764 1.00 0.00 H new ATOM 101 N ALA A 9 9.373 10.324 -1.754 1.00 0.00 N ATOM 102 CA ALA A 9 9.624 9.804 -3.098 1.00 0.00 C ATOM 103 C ALA A 9 10.982 10.277 -3.653 1.00 0.00 C ATOM 104 O ALA A 9 11.263 10.058 -4.833 1.00 0.00 O ATOM 105 CB ALA A 9 8.481 10.242 -4.024 1.00 0.00 C ATOM 0 H ALA A 9 8.716 11.104 -1.737 1.00 0.00 H new ATOM 0 HA ALA A 9 9.664 8.716 -3.047 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.660 9.859 -5.029 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.537 9.848 -3.648 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.434 11.331 -4.054 1.00 0.00 H new ATOM 111 N TRP A 10 11.819 10.937 -2.843 1.00 0.00 N ATOM 112 CA TRP A 10 13.158 11.373 -3.201 1.00 0.00 C ATOM 113 C TRP A 10 13.974 10.175 -3.682 1.00 0.00 C ATOM 114 O TRP A 10 14.416 10.148 -4.830 1.00 0.00 O ATOM 115 CB TRP A 10 13.807 12.030 -1.972 1.00 0.00 C ATOM 116 CG TRP A 10 13.731 13.520 -1.902 1.00 0.00 C ATOM 117 CD1 TRP A 10 12.607 14.262 -2.007 1.00 0.00 C ATOM 118 CD2 TRP A 10 14.828 14.471 -1.753 1.00 0.00 C ATOM 119 NE1 TRP A 10 12.936 15.599 -1.925 1.00 0.00 N ATOM 120 CE2 TRP A 10 14.288 15.788 -1.751 1.00 0.00 C ATOM 121 CE3 TRP A 10 16.232 14.358 -1.657 1.00 0.00 C ATOM 122 CZ2 TRP A 10 15.093 16.932 -1.642 1.00 0.00 C ATOM 123 CZ3 TRP A 10 17.052 15.497 -1.544 1.00 0.00 C ATOM 124 CH2 TRP A 10 16.485 16.783 -1.531 1.00 0.00 C ATOM 0 H TRP A 10 11.565 11.187 -1.887 1.00 0.00 H new ATOM 0 HA TRP A 10 13.119 12.101 -4.011 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.338 11.621 -1.077 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.857 11.739 -1.943 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.609 13.870 -2.135 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.257 16.358 -1.986 1.00 0.00 H new ATOM 0 HE3 TRP A 10 16.686 13.378 -1.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 14.647 17.916 -1.643 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 18.123 15.382 -1.467 1.00 0.00 H new ATOM 0 HH2 TRP A 10 17.117 17.653 -1.436 1.00 0.00 H new ATOM 135 N GLU A 11 14.159 9.202 -2.795 1.00 0.00 N ATOM 136 CA GLU A 11 14.981 8.016 -2.991 1.00 0.00 C ATOM 137 C GLU A 11 14.130 6.757 -2.966 1.00 0.00 C ATOM 138 O GLU A 11 14.353 5.803 -3.714 1.00 0.00 O ATOM 139 CB GLU A 11 16.046 7.982 -1.879 1.00 0.00 C ATOM 140 CG GLU A 11 17.220 7.033 -2.141 1.00 0.00 C ATOM 141 CD GLU A 11 18.124 7.487 -3.287 1.00 0.00 C ATOM 142 OE1 GLU A 11 18.200 8.699 -3.596 1.00 0.00 O ATOM 143 OE2 GLU A 11 18.803 6.624 -3.888 1.00 0.00 O ATOM 0 H GLU A 11 13.717 9.222 -1.876 1.00 0.00 H new ATOM 0 HA GLU A 11 15.465 8.056 -3.967 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.436 8.990 -1.739 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.566 7.693 -0.944 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.815 6.944 -1.232 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.831 6.040 -2.366 1.00 0.00 H new ATOM 150 N CYS A 12 13.136 6.808 -2.090 1.00 0.00 N ATOM 151 CA CYS A 12 12.217 5.784 -1.618 1.00 0.00 C ATOM 152 C CYS A 12 12.922 4.545 -1.040 1.00 0.00 C ATOM 153 O CYS A 12 12.521 4.026 0.000 1.00 0.00 O ATOM 154 CB CYS A 12 11.232 5.486 -2.747 1.00 0.00 C ATOM 155 SG CYS A 12 10.451 3.858 -2.736 1.00 0.00 S ATOM 0 H CYS A 12 12.929 7.695 -1.631 1.00 0.00 H new ATOM 0 HA CYS A 12 11.660 6.155 -0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.446 6.240 -2.720 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.756 5.605 -3.695 1.00 0.00 H new HETATM 160 N NH2 A 13 13.998 4.067 -1.639 1.00 0.00 N TER 163 NH2 A 13