USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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+ -121:sc= 0.0966 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.509 8.469 3.431 1.00 0.00 N ATOM 2 CA GLY A 1 2.613 7.423 3.925 1.00 0.00 C ATOM 3 C GLY A 1 2.809 6.131 3.154 1.00 0.00 C ATOM 4 O GLY A 1 3.685 6.026 2.290 1.00 0.00 O ATOM 0 H1 GLY A 1 4.119 8.798 4.206 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.099 8.087 2.665 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.947 9.266 3.070 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.799 7.250 4.985 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.578 7.752 3.833 1.00 0.00 H new ATOM 10 N CYS A 2 1.959 5.142 3.441 1.00 0.00 N ATOM 11 CA CYS A 2 1.941 3.833 2.816 1.00 0.00 C ATOM 12 C CYS A 2 1.904 3.895 1.282 1.00 0.00 C ATOM 13 O CYS A 2 2.376 2.954 0.655 1.00 0.00 O ATOM 14 CB CYS A 2 0.745 3.044 3.368 1.00 0.00 C ATOM 15 SG CYS A 2 1.160 1.597 4.376 1.00 0.00 S ATOM 0 H CYS A 2 1.233 5.245 4.150 1.00 0.00 H new ATOM 0 HA CYS A 2 2.874 3.327 3.062 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.133 3.718 3.967 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.131 2.716 2.529 1.00 0.00 H new ATOM 20 N CYS A 3 1.430 4.982 0.652 1.00 0.00 N ATOM 21 CA CYS A 3 1.402 5.059 -0.811 1.00 0.00 C ATOM 22 C CYS A 3 2.806 4.990 -1.424 1.00 0.00 C ATOM 23 O CYS A 3 2.929 4.730 -2.622 1.00 0.00 O ATOM 24 CB CYS A 3 0.709 6.333 -1.309 1.00 0.00 C ATOM 25 SG CYS A 3 -0.961 6.705 -0.712 1.00 0.00 S ATOM 0 H CYS A 3 1.066 5.807 1.128 1.00 0.00 H new ATOM 0 HA CYS A 3 0.830 4.190 -1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.348 7.178 -1.053 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.668 6.283 -2.397 1.00 0.00 H new ATOM 30 N SER A 4 3.858 5.234 -0.639 1.00 0.00 N ATOM 31 CA SER A 4 5.233 5.132 -1.089 1.00 0.00 C ATOM 32 C SER A 4 5.770 3.699 -0.968 1.00 0.00 C ATOM 33 O SER A 4 6.787 3.386 -1.592 1.00 0.00 O ATOM 34 CB SER A 4 6.066 6.137 -0.278 1.00 0.00 C ATOM 35 OG SER A 4 7.208 6.565 -0.999 1.00 0.00 O ATOM 0 H SER A 4 3.769 5.511 0.339 1.00 0.00 H new ATOM 0 HA SER A 4 5.298 5.374 -2.150 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.451 7.000 -0.023 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.377 5.679 0.661 1.00 0.00 H new ATOM 0 HG SER A 4 7.716 7.204 -0.457 1.00 0.00 H new ATOM 41 N ASP A 5 5.118 2.815 -0.208 1.00 0.00 N ATOM 42 CA ASP A 5 5.603 1.466 0.060 1.00 0.00 C ATOM 43 C ASP A 5 4.986 0.490 -0.948 1.00 0.00 C ATOM 44 O ASP A 5 3.760 0.451 -1.070 1.00 0.00 O ATOM 45 CB ASP A 5 5.215 1.032 1.474 1.00 0.00 C ATOM 46 CG ASP A 5 5.660 -0.412 1.684 1.00 0.00 C ATOM 47 OD1 ASP A 5 6.865 -0.616 1.945 1.00 0.00 O ATOM 48 OD2 ASP A 5 4.819 -1.326 1.550 1.00 0.00 O ATOM 0 H ASP A 5 4.227 3.023 0.243 1.00 0.00 H new ATOM 0 HA ASP A 5 6.689 1.461 -0.031 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.685 1.683 2.211 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.137 1.119 1.613 1.00 0.00 H new ATOM 53 N PRO A 6 5.776 -0.328 -1.664 1.00 0.00 N ATOM 54 CA PRO A 6 5.241 -1.152 -2.741 1.00 0.00 C ATOM 55 C PRO A 6 4.366 -2.314 -2.255 1.00 0.00 C ATOM 56 O PRO A 6 3.670 -2.929 -3.067 1.00 0.00 O ATOM 57 CB PRO A 6 6.465 -1.624 -3.533 1.00 0.00 C ATOM 58 CG PRO A 6 7.572 -1.650 -2.482 1.00 0.00 C ATOM 59 CD PRO A 6 7.224 -0.453 -1.597 1.00 0.00 C ATOM 0 HA PRO A 6 4.555 -0.575 -3.362 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.305 -2.608 -3.973 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.702 -0.944 -4.351 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.574 -2.583 -1.919 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.560 -1.548 -2.932 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.557 -0.613 -0.572 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.713 0.454 -1.953 1.00 0.00 H new ATOM 67 N ARG A 7 4.355 -2.638 -0.959 1.00 0.00 N ATOM 68 CA ARG A 7 3.442 -3.608 -0.365 1.00 0.00 C ATOM 69 C ARG A 7 2.177 -2.941 0.165 1.00 0.00 C ATOM 70 O ARG A 7 1.272 -3.633 0.634 1.00 0.00 O ATOM 71 CB ARG A 7 4.176 -4.405 0.712 1.00 0.00 C ATOM 72 CG ARG A 7 3.536 -5.776 0.967 1.00 0.00 C ATOM 73 CD ARG A 7 4.379 -6.666 1.888 1.00 0.00 C ATOM 74 NE ARG A 7 4.340 -6.231 3.297 1.00 0.00 N ATOM 75 CZ ARG A 7 5.141 -6.689 4.267 1.00 0.00 C ATOM 76 NH1 ARG A 7 6.136 -7.522 3.996 1.00 0.00 N ATOM 77 NH2 ARG A 7 4.953 -6.308 5.519 1.00 0.00 N ATOM 0 H ARG A 7 4.995 -2.222 -0.283 1.00 0.00 H new ATOM 0 HA ARG A 7 3.111 -4.303 -1.137 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.215 -4.543 0.413 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.185 -3.833 1.640 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.550 -5.634 1.410 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.388 -6.285 0.015 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.021 -7.693 1.820 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.412 -6.665 1.541 1.00 0.00 H new ATOM 0 HE ARG A 7 3.649 -5.526 3.552 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.301 -7.824 3.036 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.736 -7.861 4.748 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.196 -5.664 5.748 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.565 -6.659 6.256 1.00 0.00 H new ATOM 91 N CYS A 8 2.089 -1.619 0.134 1.00 0.00 N ATOM 92 CA CYS A 8 1.020 -0.833 0.742 1.00 0.00 C ATOM 93 C CYS A 8 0.394 0.179 -0.197 1.00 0.00 C ATOM 94 O CYS A 8 -0.261 1.116 0.244 1.00 0.00 O ATOM 95 CB CYS A 8 1.542 -0.144 2.004 1.00 0.00 C ATOM 96 SG CYS A 8 0.347 0.053 3.341 1.00 0.00 S ATOM 0 H CYS A 8 2.787 -1.040 -0.333 1.00 0.00 H new ATOM 0 HA CYS A 8 0.223 -1.532 0.996 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.391 -0.714 2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.917 0.842 1.729 1.00 0.00 H new ATOM 101 N ALA A 9 0.625 0.006 -1.487 1.00 0.00 N ATOM 102 CA ALA A 9 0.357 1.054 -2.449 1.00 0.00 C ATOM 103 C ALA A 9 -1.135 1.239 -2.663 1.00 0.00 C ATOM 104 O ALA A 9 -1.618 2.370 -2.635 1.00 0.00 O ATOM 105 CB ALA A 9 1.031 0.745 -3.772 1.00 0.00 C ATOM 0 H ALA A 9 0.998 -0.853 -1.890 1.00 0.00 H new ATOM 0 HA ALA A 9 0.764 1.982 -2.047 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.819 1.543 -4.483 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.108 0.669 -3.623 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.651 -0.199 -4.162 1.00 0.00 H new ATOM 111 N TRP A 10 -1.854 0.162 -2.978 1.00 0.00 N ATOM 112 CA TRP A 10 -3.282 0.186 -3.054 1.00 0.00 C ATOM 113 C TRP A 10 -3.846 0.428 -1.668 1.00 0.00 C ATOM 114 O TRP A 10 -3.381 -0.150 -0.679 1.00 0.00 O ATOM 115 CB TRP A 10 -3.755 -1.124 -3.658 1.00 0.00 C ATOM 116 CG TRP A 10 -3.838 -2.318 -2.754 1.00 0.00 C ATOM 117 CD1 TRP A 10 -2.813 -3.116 -2.379 1.00 0.00 C ATOM 118 CD2 TRP A 10 -5.013 -2.824 -2.051 1.00 0.00 C ATOM 119 NE1 TRP A 10 -3.276 -4.082 -1.510 1.00 0.00 N ATOM 120 CE2 TRP A 10 -4.627 -3.957 -1.284 1.00 0.00 C ATOM 121 CE3 TRP A 10 -6.370 -2.442 -1.975 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -5.540 -4.682 -0.508 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -7.294 -3.162 -1.194 1.00 0.00 C ATOM 124 CH2 TRP A 10 -6.885 -4.292 -0.471 1.00 0.00 C ATOM 0 H TRP A 10 -1.443 -0.748 -3.186 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.636 0.995 -3.694 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.743 -0.958 -4.087 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.088 -1.373 -4.483 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.790 -3.013 -2.709 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.689 -4.801 -1.087 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.707 -1.578 -2.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.208 -5.539 0.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.325 -2.842 -1.151 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.600 -4.856 0.109 1.00 0.00 H new ATOM 135 N ARG A 11 -4.882 1.262 -1.631 1.00 0.00 N ATOM 136 CA ARG A 11 -5.584 1.669 -0.414 1.00 0.00 C ATOM 137 C ARG A 11 -4.609 2.053 0.710 1.00 0.00 C ATOM 138 O ARG A 11 -4.872 1.744 1.878 1.00 0.00 O ATOM 139 CB ARG A 11 -6.554 0.538 -0.029 1.00 0.00 C ATOM 140 CG ARG A 11 -7.753 1.002 0.809 1.00 0.00 C ATOM 141 CD ARG A 11 -8.400 -0.177 1.545 1.00 0.00 C ATOM 142 NE ARG A 11 -7.674 -0.483 2.789 1.00 0.00 N ATOM 143 CZ ARG A 11 -6.802 -1.479 2.994 1.00 0.00 C ATOM 144 NH1 ARG A 11 -6.521 -2.370 2.050 1.00 0.00 N ATOM 145 NH2 ARG A 11 -6.173 -1.592 4.156 1.00 0.00 N ATOM 0 H ARG A 11 -5.269 1.687 -2.473 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.160 2.577 -0.592 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.922 0.063 -0.939 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.007 -0.222 0.528 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.428 1.751 1.531 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.489 1.480 0.163 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.439 0.059 1.774 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.407 -1.054 0.898 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.855 0.132 3.583 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.974 -2.307 1.138 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.852 -3.117 2.237 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.352 -0.918 4.900 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.510 -2.353 4.305 1.00 0.00 H new ATOM 159 N CYS A 12 -3.467 2.658 0.361 1.00 0.00 N ATOM 160 CA CYS A 12 -2.468 3.120 1.306 1.00 0.00 C ATOM 161 C CYS A 12 -3.051 3.830 2.518 1.00 0.00 C ATOM 162 O CYS A 12 -2.446 3.708 3.603 1.00 0.00 O ATOM 163 CB CYS A 12 -1.489 4.058 0.604 1.00 0.00 C ATOM 164 SG CYS A 12 -2.038 4.986 -0.854 1.00 0.00 S ATOM 0 H CYS A 12 -3.215 2.839 -0.611 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.963 2.227 1.674 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.143 4.782 1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.623 3.466 0.308 1.00 0.00 H new TER 169 CYS A 12