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+ -117:sc= 0.11 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.895 1.075 3.167 1.00 0.00 N ATOM 2 CA GLY A 1 7.967 2.067 3.286 1.00 0.00 C ATOM 3 C GLY A 1 7.483 3.433 2.834 1.00 0.00 C ATOM 4 O GLY A 1 6.361 3.585 2.347 1.00 0.00 O ATOM 0 H1 GLY A 1 6.659 0.705 4.110 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.054 1.521 2.749 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.211 0.294 2.557 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.308 2.120 4.320 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.822 1.760 2.684 1.00 0.00 H new ATOM 10 N CYS A 2 8.329 4.445 3.011 1.00 0.00 N ATOM 11 CA CYS A 2 7.952 5.844 2.912 1.00 0.00 C ATOM 12 C CYS A 2 7.642 6.305 1.484 1.00 0.00 C ATOM 13 O CYS A 2 7.180 7.426 1.322 1.00 0.00 O ATOM 14 CB CYS A 2 9.036 6.723 3.541 1.00 0.00 C ATOM 15 SG CYS A 2 10.516 6.952 2.522 1.00 0.00 S ATOM 0 H CYS A 2 9.315 4.308 3.232 1.00 0.00 H new ATOM 0 HA CYS A 2 7.019 5.952 3.464 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.608 7.701 3.760 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.332 6.284 4.494 1.00 0.00 H new ATOM 20 N CYS A 3 7.834 5.475 0.452 1.00 0.00 N ATOM 21 CA CYS A 3 7.471 5.800 -0.929 1.00 0.00 C ATOM 22 C CYS A 3 5.989 6.198 -1.061 1.00 0.00 C ATOM 23 O CYS A 3 5.632 6.902 -2.007 1.00 0.00 O ATOM 24 CB CYS A 3 7.740 4.589 -1.833 1.00 0.00 C ATOM 25 SG CYS A 3 9.449 4.205 -2.329 1.00 0.00 S ATOM 0 H CYS A 3 8.250 4.550 0.555 1.00 0.00 H new ATOM 0 HA CYS A 3 8.081 6.651 -1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.340 3.709 -1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.158 4.726 -2.744 1.00 0.00 H new ATOM 30 N SER A 4 5.129 5.756 -0.134 1.00 0.00 N ATOM 31 CA SER A 4 3.716 6.121 -0.069 1.00 0.00 C ATOM 32 C SER A 4 3.510 7.564 0.444 1.00 0.00 C ATOM 33 O SER A 4 2.369 8.004 0.585 1.00 0.00 O ATOM 34 CB SER A 4 2.995 5.106 0.836 1.00 0.00 C ATOM 35 OG SER A 4 2.254 4.182 0.053 1.00 0.00 O ATOM 0 H SER A 4 5.409 5.117 0.610 1.00 0.00 H new ATOM 0 HA SER A 4 3.296 6.093 -1.075 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.723 4.573 1.447 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.327 5.630 1.520 1.00 0.00 H new ATOM 0 HG SER A 4 1.803 3.542 0.642 1.00 0.00 H new ATOM 41 N ASP A 5 4.572 8.313 0.746 1.00 0.00 N ATOM 42 CA ASP A 5 4.559 9.742 1.033 1.00 0.00 C ATOM 43 C ASP A 5 5.371 10.425 -0.065 1.00 0.00 C ATOM 44 O ASP A 5 6.551 10.103 -0.215 1.00 0.00 O ATOM 45 CB ASP A 5 5.191 10.026 2.404 1.00 0.00 C ATOM 46 CG ASP A 5 5.424 11.517 2.674 1.00 0.00 C ATOM 47 OD1 ASP A 5 4.801 12.400 2.037 1.00 0.00 O ATOM 48 OD2 ASP A 5 6.144 11.819 3.651 1.00 0.00 O ATOM 0 H ASP A 5 5.510 7.916 0.799 1.00 0.00 H new ATOM 0 HA ASP A 5 3.536 10.116 1.058 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.546 9.620 3.183 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.143 9.500 2.472 1.00 0.00 H new ATOM 53 N PRO A 6 4.810 11.375 -0.832 1.00 0.00 N ATOM 54 CA PRO A 6 5.556 12.063 -1.875 1.00 0.00 C ATOM 55 C PRO A 6 6.813 12.742 -1.324 1.00 0.00 C ATOM 56 O PRO A 6 7.849 12.757 -1.995 1.00 0.00 O ATOM 57 CB PRO A 6 4.565 13.058 -2.494 1.00 0.00 C ATOM 58 CG PRO A 6 3.559 13.298 -1.373 1.00 0.00 C ATOM 59 CD PRO A 6 3.461 11.914 -0.743 1.00 0.00 C ATOM 0 HA PRO A 6 5.933 11.371 -2.628 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.059 13.982 -2.796 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.086 12.648 -3.383 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.909 14.047 -0.663 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.598 13.644 -1.753 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.125 11.972 0.292 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.747 11.286 -1.275 1.00 0.00 H new ATOM 67 N ARG A 7 6.778 13.265 -0.093 1.00 0.00 N ATOM 68 CA ARG A 7 7.935 13.923 0.521 1.00 0.00 C ATOM 69 C ARG A 7 9.002 12.927 0.992 1.00 0.00 C ATOM 70 O ARG A 7 9.975 13.327 1.633 1.00 0.00 O ATOM 71 CB ARG A 7 7.446 14.872 1.625 1.00 0.00 C ATOM 72 CG ARG A 7 8.497 15.914 2.040 1.00 0.00 C ATOM 73 CD ARG A 7 7.983 17.359 1.992 1.00 0.00 C ATOM 74 NE ARG A 7 6.915 17.631 2.969 1.00 0.00 N ATOM 75 CZ ARG A 7 7.064 17.784 4.289 1.00 0.00 C ATOM 76 NH1 ARG A 7 8.247 17.617 4.873 1.00 0.00 N ATOM 77 NH2 ARG A 7 6.019 18.099 5.039 1.00 0.00 N ATOM 0 H ARG A 7 5.950 13.244 0.503 1.00 0.00 H new ATOM 0 HA ARG A 7 8.447 14.520 -0.234 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.549 15.388 1.281 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.161 14.286 2.499 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.837 15.692 3.052 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.364 15.824 1.385 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.815 18.039 2.175 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.612 17.572 0.990 1.00 0.00 H new ATOM 0 HE ARG A 7 5.967 17.711 2.602 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.062 17.368 4.312 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.340 17.738 5.882 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.102 18.224 4.610 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.131 18.216 6.046 1.00 0.00 H new ATOM 91 N CYS A 8 8.844 11.641 0.681 1.00 0.00 N ATOM 92 CA CYS A 8 9.860 10.616 0.835 1.00 0.00 C ATOM 93 C CYS A 8 9.934 9.729 -0.418 1.00 0.00 C ATOM 94 O CYS A 8 10.509 8.651 -0.362 1.00 0.00 O ATOM 95 CB CYS A 8 9.579 9.819 2.111 1.00 0.00 C ATOM 96 SG CYS A 8 10.989 8.911 2.817 1.00 0.00 S ATOM 0 H CYS A 8 7.970 11.277 0.301 1.00 0.00 H new ATOM 0 HA CYS A 8 10.843 11.077 0.938 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.200 10.506 2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.782 9.105 1.901 1.00 0.00 H new ATOM 101 N ALA A 9 9.381 10.146 -1.562 1.00 0.00 N ATOM 102 CA ALA A 9 9.472 9.393 -2.814 1.00 0.00 C ATOM 103 C ALA A 9 10.642 9.862 -3.694 1.00 0.00 C ATOM 104 O ALA A 9 10.771 9.411 -4.833 1.00 0.00 O ATOM 105 CB ALA A 9 8.138 9.514 -3.557 1.00 0.00 C ATOM 0 H ALA A 9 8.857 11.017 -1.644 1.00 0.00 H new ATOM 0 HA ALA A 9 9.672 8.348 -2.579 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.191 8.957 -4.493 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.338 9.108 -2.938 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.934 10.563 -3.770 1.00 0.00 H new ATOM 111 N TRP A 10 11.463 10.810 -3.231 1.00 0.00 N ATOM 112 CA TRP A 10 12.634 11.287 -3.941 1.00 0.00 C ATOM 113 C TRP A 10 13.689 10.183 -4.048 1.00 0.00 C ATOM 114 O TRP A 10 14.072 9.807 -5.160 1.00 0.00 O ATOM 115 CB TRP A 10 13.134 12.561 -3.253 1.00 0.00 C ATOM 116 CG TRP A 10 12.567 13.838 -3.799 1.00 0.00 C ATOM 117 CD1 TRP A 10 11.275 14.054 -4.143 1.00 0.00 C ATOM 118 CD2 TRP A 10 13.278 15.070 -4.127 1.00 0.00 C ATOM 119 NE1 TRP A 10 11.146 15.323 -4.671 1.00 0.00 N ATOM 120 CE2 TRP A 10 12.349 15.994 -4.685 1.00 0.00 C ATOM 121 CE3 TRP A 10 14.621 15.490 -4.040 1.00 0.00 C ATOM 122 CZ2 TRP A 10 12.733 17.264 -5.133 1.00 0.00 C ATOM 123 CZ3 TRP A 10 15.013 16.778 -4.445 1.00 0.00 C ATOM 124 CH2 TRP A 10 14.072 17.664 -4.995 1.00 0.00 C ATOM 0 H TRP A 10 11.321 11.271 -2.332 1.00 0.00 H new ATOM 0 HA TRP A 10 12.387 11.546 -4.971 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.897 12.500 -2.191 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.220 12.598 -3.335 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.470 13.344 -4.023 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.268 15.716 -5.009 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.364 14.808 -3.654 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.008 17.928 -5.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 16.042 17.087 -4.333 1.00 0.00 H new ATOM 0 HH2 TRP A 10 14.378 18.651 -5.311 1.00 0.00 H new ATOM 135 N GLU A 11 14.144 9.635 -2.920 1.00 0.00 N ATOM 136 CA GLU A 11 15.113 8.570 -2.813 1.00 0.00 C ATOM 137 C GLU A 11 14.669 7.424 -1.898 1.00 0.00 C ATOM 138 O GLU A 11 15.382 6.419 -1.811 1.00 0.00 O ATOM 139 CB GLU A 11 16.447 9.167 -2.365 1.00 0.00 C ATOM 140 CG GLU A 11 16.465 9.942 -1.039 1.00 0.00 C ATOM 141 CD GLU A 11 16.139 11.422 -1.220 1.00 0.00 C ATOM 142 OE1 GLU A 11 16.931 12.149 -1.856 1.00 0.00 O ATOM 143 OE2 GLU A 11 15.082 11.863 -0.712 1.00 0.00 O ATOM 0 H GLU A 11 13.818 9.951 -2.006 1.00 0.00 H new ATOM 0 HA GLU A 11 15.219 8.112 -3.796 1.00 0.00 H new ATOM 0 HB2 GLU A 11 17.171 8.356 -2.291 1.00 0.00 H new ATOM 0 HB3 GLU A 11 16.797 9.836 -3.151 1.00 0.00 H new ATOM 0 HG2 GLU A 11 15.745 9.497 -0.352 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.448 9.844 -0.578 1.00 0.00 H new ATOM 150 N CYS A 12 13.496 7.572 -1.270 1.00 0.00 N ATOM 151 CA CYS A 12 12.729 6.590 -0.509 1.00 0.00 C ATOM 152 C CYS A 12 13.643 5.622 0.234 1.00 0.00 C ATOM 153 O CYS A 12 13.808 4.459 -0.127 1.00 0.00 O ATOM 154 CB CYS A 12 11.696 5.934 -1.439 1.00 0.00 C ATOM 155 SG CYS A 12 10.688 4.590 -0.761 1.00 0.00 S ATOM 0 H CYS A 12 13.017 8.473 -1.287 1.00 0.00 H new ATOM 0 HA CYS A 12 12.165 7.075 0.287 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.021 6.713 -1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 12 12.226 5.549 -2.311 1.00 0.00 H new HETATM 160 N NH2 A 13 14.296 6.104 1.278 1.00 0.00 N TER 163 NH2 A 13