USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 77 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot -40:sc= -0.036 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 3 -1.193 4.740 0.335 1.00 0.00 N ATOM 19 CA CYS A 3 -1.376 4.349 1.762 1.00 0.00 C ATOM 20 C CYS A 3 -2.865 4.328 2.118 1.00 0.00 C ATOM 21 O CYS A 3 -3.301 4.974 3.050 1.00 0.00 O ATOM 22 CB CYS A 3 -0.642 5.424 2.564 1.00 0.00 C ATOM 23 SG CYS A 3 1.118 5.010 2.653 1.00 0.00 S ATOM 0 HA CYS A 3 -0.989 3.352 1.972 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.774 6.398 2.094 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.062 5.495 3.568 1.00 0.00 H new ATOM 28 N SER A 4 -3.647 3.587 1.382 1.00 0.00 N ATOM 29 CA SER A 4 -5.106 3.521 1.679 1.00 0.00 C ATOM 30 C SER A 4 -5.617 2.086 1.515 1.00 0.00 C ATOM 31 O SER A 4 -6.467 1.633 2.254 1.00 0.00 O ATOM 32 CB SER A 4 -5.761 4.444 0.653 1.00 0.00 C ATOM 33 OG SER A 4 -7.159 4.186 0.615 1.00 0.00 O ATOM 0 H SER A 4 -3.339 3.025 0.588 1.00 0.00 H new ATOM 0 HA SER A 4 -5.333 3.822 2.702 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.579 5.486 0.915 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.323 4.282 -0.332 1.00 0.00 H new ATOM 0 HG SER A 4 -7.583 4.778 -0.041 1.00 0.00 H new ATOM 39 N ASP A 5 -5.104 1.364 0.553 1.00 0.00 N ATOM 40 CA ASP A 5 -5.570 -0.041 0.353 1.00 0.00 C ATOM 41 C ASP A 5 -4.425 -1.034 0.564 1.00 0.00 C ATOM 42 O ASP A 5 -3.280 -0.655 0.715 1.00 0.00 O ATOM 43 CB ASP A 5 -6.092 -0.126 -1.086 1.00 0.00 C ATOM 44 CG ASP A 5 -5.356 0.871 -1.989 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.340 0.494 -2.548 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.822 1.993 -2.102 1.00 0.00 O ATOM 0 H ASP A 5 -4.387 1.683 -0.099 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.347 -0.296 1.073 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.957 -1.138 -1.468 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.162 0.081 -1.103 1.00 0.00 H new ATOM 51 N PRO A 6 -4.795 -2.283 0.577 1.00 0.00 N ATOM 52 CA PRO A 6 -3.833 -3.382 0.786 1.00 0.00 C ATOM 53 C PRO A 6 -3.297 -3.903 -0.553 1.00 0.00 C ATOM 54 O PRO A 6 -2.766 -4.993 -0.633 1.00 0.00 O ATOM 55 CB PRO A 6 -4.692 -4.445 1.465 1.00 0.00 C ATOM 56 CG PRO A 6 -6.109 -4.162 1.035 1.00 0.00 C ATOM 57 CD PRO A 6 -6.150 -2.790 0.408 1.00 0.00 C ATOM 0 HA PRO A 6 -2.957 -3.087 1.363 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.385 -5.447 1.165 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.594 -4.393 2.549 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.447 -4.915 0.323 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.782 -4.208 1.891 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.429 -2.841 -0.645 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.880 -2.148 0.900 1.00 0.00 H new ATOM 65 N ARG A 7 -3.436 -3.144 -1.606 1.00 0.00 N ATOM 66 CA ARG A 7 -2.935 -3.623 -2.932 1.00 0.00 C ATOM 67 C ARG A 7 -1.849 -2.689 -3.473 1.00 0.00 C ATOM 68 O ARG A 7 -1.215 -2.976 -4.470 1.00 0.00 O ATOM 69 CB ARG A 7 -4.156 -3.626 -3.864 1.00 0.00 C ATOM 70 CG ARG A 7 -5.100 -2.475 -3.507 1.00 0.00 C ATOM 71 CD ARG A 7 -6.112 -2.270 -4.636 1.00 0.00 C ATOM 72 NE ARG A 7 -6.626 -0.886 -4.446 1.00 0.00 N ATOM 73 CZ ARG A 7 -7.211 -0.261 -5.431 1.00 0.00 C ATOM 74 NH1 ARG A 7 -7.349 -0.846 -6.591 1.00 0.00 N ATOM 75 NH2 ARG A 7 -7.660 0.953 -5.258 1.00 0.00 N ATOM 0 H ARG A 7 -3.870 -2.221 -1.609 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.486 -4.613 -2.853 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.831 -3.531 -4.900 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.683 -4.577 -3.781 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.620 -2.694 -2.575 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.529 -1.560 -3.346 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.642 -2.386 -5.613 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.918 -3.001 -4.581 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.521 -0.424 -3.543 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.999 -1.794 -6.729 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.807 -0.355 -7.359 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.553 1.412 -4.353 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.117 1.442 -6.027 1.00 0.00 H new ATOM 89 N CYS A 8 -1.625 -1.575 -2.833 1.00 0.00 N ATOM 90 CA CYS A 8 -0.575 -0.634 -3.324 1.00 0.00 C ATOM 91 C CYS A 8 0.224 -0.065 -2.149 1.00 0.00 C ATOM 92 O CYS A 8 1.059 0.802 -2.315 1.00 0.00 O ATOM 93 CB CYS A 8 -1.346 0.478 -4.036 1.00 0.00 C ATOM 94 SG CYS A 8 -0.208 1.442 -5.063 1.00 0.00 S ATOM 0 H CYS A 8 -2.121 -1.275 -1.994 1.00 0.00 H new ATOM 0 HA CYS A 8 0.141 -1.124 -3.983 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.135 0.050 -4.653 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.829 1.125 -3.304 1.00 0.00 H new ATOM 0 HG CYS A 8 0.911 1.616 -4.425 1.00 0.00 H new ATOM 99 N ARG A 9 -0.027 -0.543 -0.962 1.00 0.00 N ATOM 100 CA ARG A 9 0.712 -0.025 0.224 1.00 0.00 C ATOM 101 C ARG A 9 2.072 -0.718 0.354 1.00 0.00 C ATOM 102 O ARG A 9 2.756 -0.580 1.349 1.00 0.00 O ATOM 103 CB ARG A 9 -0.179 -0.365 1.417 1.00 0.00 C ATOM 104 CG ARG A 9 -0.352 -1.882 1.510 1.00 0.00 C ATOM 105 CD ARG A 9 0.583 -2.444 2.586 1.00 0.00 C ATOM 106 NE ARG A 9 -0.209 -2.386 3.852 1.00 0.00 N ATOM 107 CZ ARG A 9 -0.032 -1.421 4.725 1.00 0.00 C ATOM 108 NH1 ARG A 9 0.854 -0.477 4.524 1.00 0.00 N ATOM 109 NH2 ARG A 9 -0.751 -1.402 5.813 1.00 0.00 N ATOM 0 H ARG A 9 -0.713 -1.271 -0.761 1.00 0.00 H new ATOM 0 HA ARG A 9 0.912 1.044 0.151 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.264 0.018 2.336 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.151 0.116 1.307 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.387 -2.125 1.751 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.132 -2.342 0.547 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.883 -3.466 2.354 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.496 -1.854 2.664 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.901 -3.111 4.042 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.422 -0.483 3.677 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.976 0.264 5.215 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.443 -2.132 5.980 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.621 -0.657 6.497 1.00 0.00 H new ATOM 123 N TRP A 10 2.472 -1.460 -0.644 1.00 0.00 N ATOM 124 CA TRP A 10 3.789 -2.153 -0.570 1.00 0.00 C ATOM 125 C TRP A 10 4.925 -1.136 -0.712 1.00 0.00 C ATOM 126 O TRP A 10 5.906 -1.182 0.004 1.00 0.00 O ATOM 127 CB TRP A 10 3.793 -3.126 -1.750 1.00 0.00 C ATOM 128 CG TRP A 10 2.610 -4.033 -1.648 1.00 0.00 C ATOM 129 CD1 TRP A 10 1.376 -3.753 -2.125 1.00 0.00 C ATOM 130 CD2 TRP A 10 2.526 -5.355 -1.041 1.00 0.00 C ATOM 131 NE1 TRP A 10 0.538 -4.818 -1.849 1.00 0.00 N ATOM 132 CE2 TRP A 10 1.200 -5.830 -1.182 1.00 0.00 C ATOM 133 CE3 TRP A 10 3.459 -6.180 -0.388 1.00 0.00 C ATOM 134 CZ2 TRP A 10 0.815 -7.079 -0.693 1.00 0.00 C ATOM 135 CZ3 TRP A 10 3.075 -7.437 0.105 1.00 0.00 C ATOM 136 CH2 TRP A 10 1.755 -7.886 -0.046 1.00 0.00 C ATOM 0 H TRP A 10 1.945 -1.615 -1.504 1.00 0.00 H new ATOM 0 HA TRP A 10 3.934 -2.666 0.381 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.763 -2.575 -2.690 1.00 0.00 H new ATOM 0 HB3 TRP A 10 4.714 -3.709 -1.752 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.091 -2.846 -2.638 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -0.448 -4.852 -2.107 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.478 -5.844 -0.265 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -0.203 -7.420 -0.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.801 -8.062 0.604 1.00 0.00 H new ATOM 0 HH2 TRP A 10 1.465 -8.853 0.337 1.00 0.00 H new ATOM 147 N ARG A 11 4.800 -0.221 -1.635 1.00 0.00 N ATOM 148 CA ARG A 11 5.872 0.797 -1.827 1.00 0.00 C ATOM 149 C ARG A 11 5.600 2.032 -0.960 1.00 0.00 C ATOM 150 O ARG A 11 6.505 2.758 -0.601 1.00 0.00 O ATOM 151 CB ARG A 11 5.814 1.155 -3.311 1.00 0.00 C ATOM 152 CG ARG A 11 5.912 -0.123 -4.148 1.00 0.00 C ATOM 153 CD ARG A 11 7.239 -0.826 -3.856 1.00 0.00 C ATOM 154 NE ARG A 11 6.859 -2.176 -3.357 1.00 0.00 N ATOM 155 CZ ARG A 11 7.734 -2.913 -2.726 1.00 0.00 C ATOM 156 NH1 ARG A 11 8.951 -2.475 -2.546 1.00 0.00 N ATOM 157 NH2 ARG A 11 7.394 -4.091 -2.281 1.00 0.00 N ATOM 0 H ARG A 11 4.002 -0.135 -2.264 1.00 0.00 H new ATOM 0 HA ARG A 11 6.853 0.422 -1.536 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.884 1.678 -3.534 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.629 1.832 -3.565 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.079 -0.786 -3.917 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.842 0.118 -5.209 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.854 -0.896 -4.753 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.820 -0.280 -3.113 1.00 0.00 H new ATOM 0 HE ARG A 11 5.913 -2.527 -3.508 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.220 -1.556 -2.898 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.633 -3.052 -2.053 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.445 -4.437 -2.426 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.077 -4.667 -1.788 1.00 0.00 H new ATOM 171 N CYS A 12 4.361 2.274 -0.622 1.00 0.00 N ATOM 172 CA CYS A 12 4.037 3.463 0.222 1.00 0.00 C ATOM 173 C CYS A 12 5.061 3.601 1.351 1.00 0.00 C ATOM 174 O CYS A 12 5.686 4.631 1.515 1.00 0.00 O ATOM 175 CB CYS A 12 2.648 3.177 0.793 1.00 0.00 C ATOM 176 SG CYS A 12 1.650 4.686 0.732 1.00 0.00 S ATOM 0 H CYS A 12 3.561 1.702 -0.893 1.00 0.00 H new ATOM 0 HA CYS A 12 4.060 4.393 -0.347 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.164 2.385 0.222 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.731 2.824 1.821 1.00 0.00 H new