USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 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 Set 1.1: A 1 GLY N :NH3+ 174:sc= 0.0955 (180deg=-0.0118) USER MOD Set 1.2: A 4 SER OG : rot 149:sc= -0.0347 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.963 -6.091 1.671 1.00 0.00 N ATOM 2 CA GLY A 1 -2.536 -5.739 1.924 1.00 0.00 C ATOM 3 C GLY A 1 -2.427 -4.357 2.573 1.00 0.00 C ATOM 4 O GLY A 1 -3.413 -3.787 3.003 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.011 -6.984 1.140 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.460 -6.200 2.578 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.414 -5.335 1.118 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.081 -6.488 2.572 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.981 -5.750 0.986 1.00 0.00 H new ATOM 10 N CYS A 2 -1.216 -3.863 2.625 1.00 0.00 N ATOM 11 CA CYS A 2 -0.968 -2.522 3.230 1.00 0.00 C ATOM 12 C CYS A 2 -1.155 -1.489 2.120 1.00 0.00 C ATOM 13 O CYS A 2 -2.005 -0.628 2.239 1.00 0.00 O ATOM 14 CB CYS A 2 0.463 -2.511 3.803 1.00 0.00 C ATOM 15 SG CYS A 2 0.927 -1.088 4.822 1.00 0.00 S ATOM 0 H CYS A 2 -0.384 -4.335 2.272 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.654 -2.291 4.045 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.596 -3.413 4.400 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.163 -2.574 2.969 1.00 0.00 H new ATOM 20 N CYS A 3 -0.366 -1.606 1.079 1.00 0.00 N ATOM 21 CA CYS A 3 -0.473 -0.643 -0.068 1.00 0.00 C ATOM 22 C CYS A 3 -1.808 -0.780 -0.799 1.00 0.00 C ATOM 23 O CYS A 3 -2.172 0.109 -1.545 1.00 0.00 O ATOM 24 CB CYS A 3 0.679 -0.878 -1.062 1.00 0.00 C ATOM 25 SG CYS A 3 0.429 -0.355 -2.776 1.00 0.00 S ATOM 0 H CYS A 3 0.348 -2.326 0.972 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.411 0.365 0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.562 -0.365 -0.680 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.906 -1.944 -1.066 1.00 0.00 H new ATOM 30 N SER A 4 -2.504 -1.874 -0.574 1.00 0.00 N ATOM 31 CA SER A 4 -3.833 -2.080 -1.247 1.00 0.00 C ATOM 32 C SER A 4 -4.707 -0.860 -0.881 1.00 0.00 C ATOM 33 O SER A 4 -5.610 -0.472 -1.596 1.00 0.00 O ATOM 34 CB SER A 4 -4.469 -3.384 -0.724 1.00 0.00 C ATOM 35 OG SER A 4 -4.611 -3.186 0.675 1.00 0.00 O ATOM 0 H SER A 4 -2.211 -2.631 0.044 1.00 0.00 H new ATOM 0 HA SER A 4 -3.733 -2.166 -2.329 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.433 -3.570 -1.196 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.837 -4.246 -0.939 1.00 0.00 H new ATOM 0 HG SER A 4 -5.395 -3.678 0.997 1.00 0.00 H new ATOM 41 N ASP A 5 -4.359 -0.319 0.260 1.00 0.00 N ATOM 42 CA ASP A 5 -5.016 0.875 0.854 1.00 0.00 C ATOM 43 C ASP A 5 -3.883 1.926 0.803 1.00 0.00 C ATOM 44 O ASP A 5 -2.749 1.580 1.080 1.00 0.00 O ATOM 45 CB ASP A 5 -5.403 0.585 2.304 1.00 0.00 C ATOM 46 CG ASP A 5 -6.183 -0.736 2.388 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.336 -0.720 1.989 1.00 0.00 O ATOM 48 OD2 ASP A 5 -5.575 -1.689 2.850 1.00 0.00 O ATOM 0 H ASP A 5 -3.598 -0.685 0.833 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.928 1.185 0.343 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.508 0.528 2.923 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.010 1.401 2.697 1.00 0.00 H new ATOM 53 N PRO A 6 -4.163 3.163 0.466 1.00 0.00 N ATOM 54 CA PRO A 6 -3.084 4.176 0.270 1.00 0.00 C ATOM 55 C PRO A 6 -2.353 4.534 1.572 1.00 0.00 C ATOM 56 O PRO A 6 -1.440 5.338 1.555 1.00 0.00 O ATOM 57 CB PRO A 6 -3.781 5.384 -0.362 1.00 0.00 C ATOM 58 CG PRO A 6 -5.297 5.179 -0.167 1.00 0.00 C ATOM 59 CD PRO A 6 -5.531 3.712 0.238 1.00 0.00 C ATOM 0 HA PRO A 6 -2.291 3.788 -0.370 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.453 6.310 0.110 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.535 5.461 -1.421 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.677 5.852 0.602 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.834 5.411 -1.087 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.142 3.642 1.138 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.053 3.163 -0.545 1.00 0.00 H new ATOM 67 N ARG A 7 -2.771 3.928 2.656 1.00 0.00 N ATOM 68 CA ARG A 7 -2.134 4.185 3.987 1.00 0.00 C ATOM 69 C ARG A 7 -0.626 3.886 3.871 1.00 0.00 C ATOM 70 O ARG A 7 0.196 4.508 4.516 1.00 0.00 O ATOM 71 CB ARG A 7 -2.804 3.260 5.037 1.00 0.00 C ATOM 72 CG ARG A 7 -2.540 1.764 4.695 1.00 0.00 C ATOM 73 CD ARG A 7 -3.343 0.836 5.621 1.00 0.00 C ATOM 74 NE ARG A 7 -4.802 1.042 5.356 1.00 0.00 N ATOM 75 CZ ARG A 7 -5.680 0.077 5.488 1.00 0.00 C ATOM 76 NH1 ARG A 7 -5.315 -1.120 5.863 1.00 0.00 N ATOM 77 NH2 ARG A 7 -6.928 0.351 5.227 1.00 0.00 N ATOM 0 H ARG A 7 -3.538 3.256 2.676 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.264 5.222 4.297 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.415 3.486 6.030 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.877 3.449 5.064 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.812 1.571 3.657 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.476 1.548 4.791 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.070 -0.204 5.444 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.114 1.052 6.664 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.124 1.964 5.063 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.333 -1.316 6.058 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.012 -1.859 5.960 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.193 1.291 4.931 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.639 -0.374 5.319 1.00 0.00 H new ATOM 91 N CYS A 8 -0.344 2.924 3.027 1.00 0.00 N ATOM 92 CA CYS A 8 1.046 2.465 2.753 1.00 0.00 C ATOM 93 C CYS A 8 1.539 3.101 1.441 1.00 0.00 C ATOM 94 O CYS A 8 2.498 3.847 1.418 1.00 0.00 O ATOM 95 CB CYS A 8 0.998 0.956 2.640 1.00 0.00 C ATOM 96 SG CYS A 8 2.153 -0.034 3.617 1.00 0.00 S ATOM 0 H CYS A 8 -1.055 2.420 2.497 1.00 0.00 H new ATOM 0 HA CYS A 8 1.734 2.759 3.546 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.011 0.638 2.903 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.150 0.700 1.592 1.00 0.00 H new ATOM 101 N ALA A 9 0.832 2.753 0.392 1.00 0.00 N ATOM 102 CA ALA A 9 1.111 3.238 -0.995 1.00 0.00 C ATOM 103 C ALA A 9 2.555 3.000 -1.498 1.00 0.00 C ATOM 104 O ALA A 9 3.103 3.832 -2.199 1.00 0.00 O ATOM 105 CB ALA A 9 0.768 4.747 -1.044 1.00 0.00 C ATOM 0 H ALA A 9 0.034 2.121 0.447 1.00 0.00 H new ATOM 0 HA ALA A 9 0.490 2.650 -1.671 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.961 5.132 -2.045 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.284 4.889 -0.797 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.385 5.284 -0.324 1.00 0.00 H new ATOM 111 N TRP A 10 3.141 1.880 -1.139 1.00 0.00 N ATOM 112 CA TRP A 10 4.543 1.581 -1.598 1.00 0.00 C ATOM 113 C TRP A 10 4.526 0.826 -2.936 1.00 0.00 C ATOM 114 O TRP A 10 5.274 -0.107 -3.156 1.00 0.00 O ATOM 115 CB TRP A 10 5.296 0.733 -0.516 1.00 0.00 C ATOM 116 CG TRP A 10 4.447 -0.447 -0.046 1.00 0.00 C ATOM 117 CD1 TRP A 10 3.462 -0.294 0.866 1.00 0.00 C ATOM 118 CD2 TRP A 10 4.504 -1.760 -0.420 1.00 0.00 C ATOM 119 NE1 TRP A 10 2.959 -1.493 1.017 1.00 0.00 N ATOM 120 CE2 TRP A 10 3.512 -2.442 0.292 1.00 0.00 C ATOM 121 CE3 TRP A 10 5.316 -2.468 -1.308 1.00 0.00 C ATOM 122 CZ2 TRP A 10 3.332 -3.811 0.117 1.00 0.00 C ATOM 123 CZ3 TRP A 10 5.135 -3.838 -1.482 1.00 0.00 C ATOM 124 CH2 TRP A 10 4.144 -4.509 -0.770 1.00 0.00 C ATOM 0 H TRP A 10 2.715 1.163 -0.552 1.00 0.00 H new ATOM 0 HA TRP A 10 5.067 2.526 -1.739 1.00 0.00 H new ATOM 0 HB2 TRP A 10 6.236 0.366 -0.928 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.546 1.366 0.336 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.157 0.616 1.361 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.187 -1.680 1.657 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.087 -1.952 -1.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.563 -4.330 0.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.765 -4.381 -2.171 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.006 -5.571 -0.907 1.00 0.00 H new ATOM 135 N ARG A 11 3.647 1.277 -3.799 1.00 0.00 N ATOM 136 CA ARG A 11 3.467 0.681 -5.164 1.00 0.00 C ATOM 137 C ARG A 11 3.086 -0.817 -5.085 1.00 0.00 C ATOM 138 O ARG A 11 3.036 -1.499 -6.091 1.00 0.00 O ATOM 139 CB ARG A 11 4.808 0.903 -5.957 1.00 0.00 C ATOM 140 CG ARG A 11 4.733 0.464 -7.445 1.00 0.00 C ATOM 141 CD ARG A 11 3.608 1.213 -8.194 1.00 0.00 C ATOM 142 NE ARG A 11 3.591 0.742 -9.615 1.00 0.00 N ATOM 143 CZ ARG A 11 3.030 -0.392 -9.961 1.00 0.00 C ATOM 144 NH1 ARG A 11 2.462 -1.157 -9.065 1.00 0.00 N ATOM 145 NH2 ARG A 11 3.059 -0.729 -11.220 1.00 0.00 N ATOM 0 H ARG A 11 3.025 2.062 -3.607 1.00 0.00 H new ATOM 0 HA ARG A 11 2.642 1.169 -5.683 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.076 1.959 -5.912 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.607 0.350 -5.464 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.689 0.657 -7.932 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.558 -0.610 -7.501 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.645 1.023 -7.720 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.776 2.289 -8.153 1.00 0.00 H new ATOM 0 HE ARG A 11 4.028 1.319 -10.334 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.452 -0.874 -8.085 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.029 -2.037 -9.346 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.509 -0.117 -11.901 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.632 -1.604 -11.524 1.00 0.00 H new ATOM 159 N CYS A 12 2.821 -1.281 -3.885 1.00 0.00 N ATOM 160 CA CYS A 12 2.436 -2.711 -3.641 1.00 0.00 C ATOM 161 C CYS A 12 3.472 -3.697 -4.214 1.00 0.00 C ATOM 162 O CYS A 12 3.203 -4.863 -4.428 1.00 0.00 O ATOM 163 CB CYS A 12 1.042 -2.952 -4.276 1.00 0.00 C ATOM 164 SG CYS A 12 -0.363 -2.004 -3.636 1.00 0.00 S ATOM 0 H CYS A 12 2.857 -0.711 -3.040 1.00 0.00 H new ATOM 0 HA CYS A 12 2.402 -2.890 -2.566 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.122 -2.749 -5.344 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.806 -4.011 -4.170 1.00 0.00 H new HETATM 169 N NH2 A 13 4.677 -3.268 -4.475 1.00 0.00 N TER 172 NH2 A 13