USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 66 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 ----------------------------------------------------------------- ATOM 10 N CYS A 2 9.143 4.394 3.080 1.00 0.00 N ATOM 11 CA CYS A 2 8.288 5.589 3.007 1.00 0.00 C ATOM 12 C CYS A 2 7.638 5.859 1.635 1.00 0.00 C ATOM 13 O CYS A 2 7.190 6.974 1.382 1.00 0.00 O ATOM 14 CB CYS A 2 9.015 6.831 3.547 1.00 0.00 C ATOM 15 SG CYS A 2 10.538 7.298 2.690 1.00 0.00 S ATOM 0 HA CYS A 2 7.445 5.361 3.659 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.327 7.675 3.508 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.251 6.661 4.597 1.00 0.00 H new ATOM 20 N CYS A 3 7.557 4.872 0.740 1.00 0.00 N ATOM 21 CA CYS A 3 7.278 5.088 -0.677 1.00 0.00 C ATOM 22 C CYS A 3 5.876 5.638 -0.970 1.00 0.00 C ATOM 23 O CYS A 3 5.654 6.135 -2.076 1.00 0.00 O ATOM 24 CB CYS A 3 7.532 3.782 -1.430 1.00 0.00 C ATOM 25 SG CYS A 3 9.212 3.145 -1.183 1.00 0.00 S ATOM 0 H CYS A 3 7.685 3.890 0.984 1.00 0.00 H new ATOM 0 HA CYS A 3 7.954 5.869 -1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.812 3.032 -1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.362 3.943 -2.495 1.00 0.00 H new ATOM 30 N SER A 4 4.951 5.603 -0.007 1.00 0.00 N ATOM 31 CA SER A 4 3.624 6.199 -0.131 1.00 0.00 C ATOM 32 C SER A 4 3.696 7.734 -0.045 1.00 0.00 C ATOM 33 O SER A 4 2.791 8.413 -0.537 1.00 0.00 O ATOM 34 CB SER A 4 2.743 5.693 1.025 1.00 0.00 C ATOM 35 OG SER A 4 1.832 4.699 0.590 1.00 0.00 O ATOM 0 H SER A 4 5.109 5.152 0.894 1.00 0.00 H new ATOM 0 HA SER A 4 3.208 5.917 -1.098 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.376 5.287 1.815 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.192 6.529 1.456 1.00 0.00 H new ATOM 0 HG SER A 4 1.289 4.398 1.349 1.00 0.00 H new ATOM 41 N ASP A 5 4.733 8.291 0.581 1.00 0.00 N ATOM 42 CA ASP A 5 4.851 9.707 0.906 1.00 0.00 C ATOM 43 C ASP A 5 5.617 10.431 -0.210 1.00 0.00 C ATOM 44 O ASP A 5 6.812 10.175 -0.366 1.00 0.00 O ATOM 45 CB ASP A 5 5.579 9.839 2.256 1.00 0.00 C ATOM 46 CG ASP A 5 5.900 11.284 2.628 1.00 0.00 C ATOM 47 OD1 ASP A 5 5.292 12.207 2.048 1.00 0.00 O ATOM 48 OD2 ASP A 5 6.761 11.494 3.516 1.00 0.00 O ATOM 0 H ASP A 5 5.541 7.747 0.885 1.00 0.00 H new ATOM 0 HA ASP A 5 3.865 10.165 0.987 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.962 9.398 3.039 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.505 9.266 2.219 1.00 0.00 H new ATOM 53 N PRO A 6 5.013 11.345 -0.996 1.00 0.00 N ATOM 54 CA PRO A 6 5.736 12.087 -2.027 1.00 0.00 C ATOM 55 C PRO A 6 6.810 13.017 -1.443 1.00 0.00 C ATOM 56 O PRO A 6 7.736 13.409 -2.155 1.00 0.00 O ATOM 57 CB PRO A 6 4.678 12.864 -2.811 1.00 0.00 C ATOM 58 CG PRO A 6 3.558 13.048 -1.794 1.00 0.00 C ATOM 59 CD PRO A 6 3.622 11.762 -0.968 1.00 0.00 C ATOM 0 HA PRO A 6 6.286 11.403 -2.673 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.061 13.821 -3.166 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.340 12.312 -3.688 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.716 13.932 -1.176 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.589 13.167 -2.279 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.286 11.936 0.054 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.974 10.993 -1.390 1.00 0.00 H new ATOM 67 N ARG A 7 6.757 13.344 -0.147 1.00 0.00 N ATOM 68 CA ARG A 7 7.835 14.044 0.551 1.00 0.00 C ATOM 69 C ARG A 7 9.052 13.148 0.789 1.00 0.00 C ATOM 70 O ARG A 7 10.075 13.618 1.282 1.00 0.00 O ATOM 71 CB ARG A 7 7.288 14.594 1.876 1.00 0.00 C ATOM 72 CG ARG A 7 7.852 15.971 2.238 1.00 0.00 C ATOM 73 CD ARG A 7 7.506 16.349 3.688 1.00 0.00 C ATOM 74 NE ARG A 7 6.068 16.233 3.964 1.00 0.00 N ATOM 75 CZ ARG A 7 5.069 17.003 3.524 1.00 0.00 C ATOM 76 NH1 ARG A 7 5.301 18.127 2.846 1.00 0.00 N ATOM 77 NH2 ARG A 7 3.825 16.615 3.769 1.00 0.00 N ATOM 0 H ARG A 7 5.958 13.128 0.449 1.00 0.00 H new ATOM 0 HA ARG A 7 8.181 14.864 -0.078 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.202 14.659 1.814 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.520 13.892 2.677 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.934 15.969 2.108 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.450 16.722 1.558 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.058 15.704 4.371 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.830 17.371 3.882 1.00 0.00 H new ATOM 0 HE ARG A 7 5.796 15.461 4.573 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.259 18.417 2.652 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.520 18.697 2.521 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.652 15.750 4.281 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.041 17.182 3.446 1.00 0.00 H new ATOM 91 N CYS A 8 8.939 11.870 0.447 1.00 0.00 N ATOM 92 CA CYS A 8 9.909 10.808 0.671 1.00 0.00 C ATOM 93 C CYS A 8 10.186 10.016 -0.615 1.00 0.00 C ATOM 94 O CYS A 8 11.222 9.360 -0.713 1.00 0.00 O ATOM 95 CB CYS A 8 9.377 9.901 1.781 1.00 0.00 C ATOM 96 SG CYS A 8 10.629 9.298 2.926 1.00 0.00 S ATOM 0 H CYS A 8 8.105 11.525 -0.029 1.00 0.00 H new ATOM 0 HA CYS A 8 10.862 11.242 0.974 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.621 10.446 2.345 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.879 9.045 1.325 1.00 0.00 H new ATOM 101 N ALA A 9 9.339 10.142 -1.644 1.00 0.00 N ATOM 102 CA ALA A 9 9.561 9.679 -3.018 1.00 0.00 C ATOM 103 C ALA A 9 10.756 10.367 -3.705 1.00 0.00 C ATOM 104 O ALA A 9 11.058 10.074 -4.861 1.00 0.00 O ATOM 105 CB ALA A 9 8.284 9.911 -3.829 1.00 0.00 C ATOM 0 H ALA A 9 8.431 10.594 -1.534 1.00 0.00 H new ATOM 0 HA ALA A 9 9.805 8.618 -2.973 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.437 9.571 -4.853 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.462 9.354 -3.380 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.043 10.974 -3.832 1.00 0.00 H new ATOM 111 N TRP A 10 11.433 11.271 -2.993 1.00 0.00 N ATOM 112 CA TRP A 10 12.786 11.720 -3.260 1.00 0.00 C ATOM 113 C TRP A 10 13.743 10.533 -3.405 1.00 0.00 C ATOM 114 O TRP A 10 14.640 10.575 -4.249 1.00 0.00 O ATOM 115 CB TRP A 10 13.221 12.616 -2.093 1.00 0.00 C ATOM 116 CG TRP A 10 13.013 14.086 -2.294 1.00 0.00 C ATOM 117 CD1 TRP A 10 11.820 14.724 -2.290 1.00 0.00 C ATOM 118 CD2 TRP A 10 14.012 15.114 -2.574 1.00 0.00 C ATOM 119 NE1 TRP A 10 12.015 16.065 -2.556 1.00 0.00 N ATOM 120 CE2 TRP A 10 13.344 16.361 -2.741 1.00 0.00 C ATOM 121 CE3 TRP A 10 15.415 15.123 -2.729 1.00 0.00 C ATOM 122 CZ2 TRP A 10 14.025 17.545 -3.068 1.00 0.00 C ATOM 123 CZ3 TRP A 10 16.110 16.302 -3.060 1.00 0.00 C ATOM 124 CH2 TRP A 10 15.418 17.512 -3.241 1.00 0.00 C ATOM 0 H TRP A 10 11.026 11.727 -2.177 1.00 0.00 H new ATOM 0 HA TRP A 10 12.813 12.273 -4.199 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.677 12.309 -1.200 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.279 12.440 -1.898 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.864 14.257 -2.107 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.263 16.753 -2.609 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.968 14.205 -2.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 13.483 18.472 -3.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 17.183 16.276 -3.176 1.00 0.00 H new ATOM 0 HH2 TRP A 10 15.954 18.410 -3.511 1.00 0.00 H new ATOM 135 N GLU A 11 13.598 9.500 -2.570 1.00 0.00 N ATOM 136 CA GLU A 11 14.437 8.301 -2.645 1.00 0.00 C ATOM 137 C GLU A 11 13.669 6.982 -2.506 1.00 0.00 C ATOM 138 O GLU A 11 14.134 5.926 -2.944 1.00 0.00 O ATOM 139 CB GLU A 11 15.585 8.450 -1.629 1.00 0.00 C ATOM 140 CG GLU A 11 16.771 7.499 -1.841 1.00 0.00 C ATOM 141 CD GLU A 11 17.141 6.773 -0.548 1.00 0.00 C ATOM 142 OE1 GLU A 11 16.358 5.910 -0.091 1.00 0.00 O ATOM 143 OE2 GLU A 11 18.243 6.995 -0.002 1.00 0.00 O ATOM 0 H GLU A 11 12.900 9.471 -1.827 1.00 0.00 H new ATOM 0 HA GLU A 11 14.849 8.233 -3.652 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.951 9.476 -1.666 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.186 8.290 -0.627 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.521 6.769 -2.611 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.631 8.062 -2.203 1.00 0.00 H new ATOM 150 N CYS A 12 12.465 7.049 -1.943 1.00 0.00 N ATOM 151 CA CYS A 12 11.661 5.904 -1.491 1.00 0.00 C ATOM 152 C CYS A 12 12.586 4.920 -0.739 1.00 0.00 C ATOM 153 O CYS A 12 12.573 3.704 -0.907 1.00 0.00 O ATOM 154 CB CYS A 12 10.842 5.389 -2.699 1.00 0.00 C ATOM 155 SG CYS A 12 10.240 3.677 -2.858 1.00 0.00 S ATOM 0 H CYS A 12 11.997 7.941 -1.780 1.00 0.00 H new ATOM 0 HA CYS A 12 10.900 6.140 -0.748 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.963 6.030 -2.768 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.448 5.583 -3.584 1.00 0.00 H new