USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 76 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.618 16.237 7.089 1.00 0.00 N ATOM 2 CA GLY A 1 14.770 14.788 7.393 1.00 0.00 C ATOM 3 C GLY A 1 15.529 14.011 6.304 1.00 0.00 C ATOM 4 O GLY A 1 14.997 13.816 5.209 1.00 0.00 O ATOM 0 H1 GLY A 1 14.099 16.701 7.861 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.558 16.672 6.993 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.091 16.352 6.200 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.296 14.677 8.341 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.782 14.346 7.522 1.00 0.00 H new ATOM 9 N CYS A 2 16.763 13.581 6.589 1.00 0.00 N ATOM 10 CA CYS A 2 17.664 12.988 5.563 1.00 0.00 C ATOM 11 C CYS A 2 17.577 11.434 5.414 1.00 0.00 C ATOM 12 O CYS A 2 18.509 10.696 5.752 1.00 0.00 O ATOM 13 CB CYS A 2 19.084 13.517 5.882 1.00 0.00 C ATOM 14 SG CYS A 2 19.143 15.318 5.791 1.00 0.00 S ATOM 0 H CYS A 2 17.173 13.628 7.522 1.00 0.00 H new ATOM 0 HA CYS A 2 17.346 13.303 4.569 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.382 13.190 6.878 1.00 0.00 H new ATOM 0 HB3 CYS A 2 19.800 13.091 5.180 1.00 0.00 H new ATOM 19 N CYS A 3 16.475 10.925 4.837 1.00 0.00 N ATOM 20 CA CYS A 3 16.339 9.488 4.476 1.00 0.00 C ATOM 21 C CYS A 3 16.985 9.175 3.084 1.00 0.00 C ATOM 22 O CYS A 3 18.215 9.063 3.024 1.00 0.00 O ATOM 23 CB CYS A 3 14.904 9.039 4.838 1.00 0.00 C ATOM 24 SG CYS A 3 13.503 9.808 3.976 1.00 0.00 S ATOM 0 H CYS A 3 15.655 11.486 4.606 1.00 0.00 H new ATOM 0 HA CYS A 3 16.948 8.805 5.068 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.843 7.963 4.672 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.766 9.205 5.906 1.00 0.00 H new ATOM 29 N SER A 4 16.244 9.130 1.968 1.00 0.00 N ATOM 30 CA SER A 4 16.859 9.229 0.604 1.00 0.00 C ATOM 31 C SER A 4 17.366 10.674 0.223 1.00 0.00 C ATOM 32 O SER A 4 17.231 11.625 1.001 1.00 0.00 O ATOM 33 CB SER A 4 15.867 8.615 -0.415 1.00 0.00 C ATOM 34 OG SER A 4 14.675 9.394 -0.546 1.00 0.00 O ATOM 0 H SER A 4 15.229 9.027 1.964 1.00 0.00 H new ATOM 0 HA SER A 4 17.785 8.654 0.591 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.353 8.531 -1.387 1.00 0.00 H new ATOM 0 HB3 SER A 4 15.606 7.604 -0.101 1.00 0.00 H new ATOM 0 HG SER A 4 14.079 8.972 -1.199 1.00 0.00 H new ATOM 40 N ASP A 5 18.002 10.850 -0.947 1.00 0.00 N ATOM 41 CA ASP A 5 18.682 12.130 -1.307 1.00 0.00 C ATOM 42 C ASP A 5 17.741 13.179 -2.004 1.00 0.00 C ATOM 43 O ASP A 5 17.317 14.140 -1.355 1.00 0.00 O ATOM 44 CB ASP A 5 19.962 11.731 -2.088 1.00 0.00 C ATOM 45 CG ASP A 5 21.034 12.805 -2.152 1.00 0.00 C ATOM 46 OD1 ASP A 5 22.070 12.767 -1.497 1.00 0.00 O ATOM 47 OD2 ASP A 5 20.709 13.811 -3.007 1.00 0.00 O ATOM 0 H ASP A 5 18.066 10.130 -1.667 1.00 0.00 H new ATOM 0 HA ASP A 5 18.970 12.693 -0.419 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.388 10.840 -1.627 1.00 0.00 H new ATOM 0 HB3 ASP A 5 19.679 11.459 -3.105 1.00 0.00 H new ATOM 53 N ALA A 6 17.421 13.015 -3.302 1.00 0.00 N ATOM 54 CA ALA A 6 16.680 14.022 -4.112 1.00 0.00 C ATOM 55 C ALA A 6 15.265 14.476 -3.621 1.00 0.00 C ATOM 56 O ALA A 6 14.959 15.671 -3.644 1.00 0.00 O ATOM 57 CB ALA A 6 16.603 13.434 -5.532 1.00 0.00 C ATOM 0 H ALA A 6 17.668 12.177 -3.829 1.00 0.00 H new ATOM 0 HA ALA A 6 17.236 14.956 -4.033 1.00 0.00 H new ATOM 0 HB1 ALA A 6 16.069 14.125 -6.184 1.00 0.00 H new ATOM 0 HB2 ALA A 6 17.611 13.279 -5.917 1.00 0.00 H new ATOM 0 HB3 ALA A 6 16.075 12.481 -5.503 1.00 0.00 H new ATOM 63 N ARG A 7 14.417 13.548 -3.161 1.00 0.00 N ATOM 64 CA ARG A 7 13.046 13.857 -2.649 1.00 0.00 C ATOM 65 C ARG A 7 12.958 14.031 -1.093 1.00 0.00 C ATOM 66 O ARG A 7 12.292 14.964 -0.633 1.00 0.00 O ATOM 67 CB ARG A 7 12.053 12.798 -3.210 1.00 0.00 C ATOM 68 CG ARG A 7 11.944 12.696 -4.755 1.00 0.00 C ATOM 69 CD ARG A 7 11.323 13.934 -5.431 1.00 0.00 C ATOM 70 NE ARG A 7 11.661 13.984 -6.881 1.00 0.00 N ATOM 71 CZ ARG A 7 12.694 14.637 -7.418 1.00 0.00 C ATOM 72 NH1 ARG A 7 13.571 15.298 -6.731 1.00 0.00 N ATOM 73 NH2 ARG A 7 12.822 14.611 -8.698 1.00 0.00 N ATOM 0 H ARG A 7 14.648 12.555 -3.127 1.00 0.00 H new ATOM 0 HA ARG A 7 12.763 14.843 -3.017 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.343 11.821 -2.824 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.062 13.016 -2.812 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.940 12.533 -5.168 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.346 11.820 -5.008 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.240 13.914 -5.308 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.683 14.838 -4.940 1.00 0.00 H new ATOM 0 HE ARG A 7 11.050 13.475 -7.519 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.495 15.341 -5.715 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.337 15.775 -7.206 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.146 14.103 -9.268 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.599 15.099 -9.143 1.00 0.00 H new ATOM 86 N CYS A 8 13.626 13.181 -0.288 1.00 0.00 N ATOM 87 CA CYS A 8 13.657 13.304 1.195 1.00 0.00 C ATOM 88 C CYS A 8 14.620 14.448 1.676 1.00 0.00 C ATOM 89 O CYS A 8 14.155 15.587 1.775 1.00 0.00 O ATOM 90 CB CYS A 8 13.889 11.864 1.703 1.00 0.00 C ATOM 91 SG CYS A 8 13.731 11.742 3.491 1.00 0.00 S ATOM 0 H CYS A 8 14.161 12.388 -0.641 1.00 0.00 H new ATOM 0 HA CYS A 8 12.731 13.662 1.646 1.00 0.00 H new ATOM 0 HB2 CYS A 8 13.172 11.193 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.883 11.530 1.404 1.00 0.00 H new ATOM 96 N ALA A 9 15.924 14.206 1.924 1.00 0.00 N ATOM 97 CA ALA A 9 16.944 15.291 2.057 1.00 0.00 C ATOM 98 C ALA A 9 18.420 14.771 2.018 1.00 0.00 C ATOM 99 O ALA A 9 18.749 13.652 2.425 1.00 0.00 O ATOM 100 CB ALA A 9 16.738 16.147 3.329 1.00 0.00 C ATOM 0 H ALA A 9 16.306 13.267 2.038 1.00 0.00 H new ATOM 0 HA ALA A 9 16.786 15.917 1.179 1.00 0.00 H new ATOM 0 HB1 ALA A 9 17.506 16.919 3.376 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.754 16.615 3.297 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.809 15.511 4.211 1.00 0.00 H new ATOM 106 N TRP A 10 19.327 15.658 1.595 1.00 0.00 N ATOM 107 CA TRP A 10 20.795 15.534 1.842 1.00 0.00 C ATOM 108 C TRP A 10 21.337 16.457 3.000 1.00 0.00 C ATOM 109 O TRP A 10 22.140 15.986 3.809 1.00 0.00 O ATOM 110 CB TRP A 10 21.538 15.650 0.481 1.00 0.00 C ATOM 111 CG TRP A 10 21.468 16.996 -0.258 1.00 0.00 C ATOM 112 CD1 TRP A 10 22.244 18.128 0.040 1.00 0.00 C ATOM 113 CD2 TRP A 10 20.524 17.422 -1.170 1.00 0.00 C ATOM 114 NE1 TRP A 10 21.792 19.266 -0.651 1.00 0.00 N ATOM 115 CE2 TRP A 10 20.721 18.808 -1.389 1.00 0.00 C ATOM 116 CE3 TRP A 10 19.404 16.760 -1.727 1.00 0.00 C ATOM 117 CZ2 TRP A 10 19.779 19.548 -2.136 1.00 0.00 C ATOM 118 CZ3 TRP A 10 18.503 17.503 -2.487 1.00 0.00 C ATOM 119 CH2 TRP A 10 18.677 18.880 -2.673 1.00 0.00 C ATOM 0 H TRP A 10 19.076 16.494 1.066 1.00 0.00 H new ATOM 0 HA TRP A 10 21.009 14.546 2.249 1.00 0.00 H new ATOM 0 HB2 TRP A 10 22.589 15.415 0.651 1.00 0.00 H new ATOM 0 HB3 TRP A 10 21.143 14.881 -0.183 1.00 0.00 H new ATOM 0 HD1 TRP A 10 23.085 18.125 0.717 1.00 0.00 H new ATOM 0 HE1 TRP A 10 22.170 20.213 -0.615 1.00 0.00 H new ATOM 0 HE3 TRP A 10 19.251 15.703 -1.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 19.908 20.609 -2.289 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 17.656 17.009 -2.940 1.00 0.00 H new ATOM 0 HH2 TRP A 10 17.946 19.435 -3.242 1.00 0.00 H new ATOM 130 N ARG A 11 20.910 17.735 3.131 1.00 0.00 N ATOM 131 CA ARG A 11 21.318 18.621 4.265 1.00 0.00 C ATOM 132 C ARG A 11 20.497 18.331 5.565 1.00 0.00 C ATOM 133 O ARG A 11 19.263 18.437 5.569 1.00 0.00 O ATOM 134 CB ARG A 11 21.098 20.122 3.925 1.00 0.00 C ATOM 135 CG ARG A 11 21.884 20.753 2.755 1.00 0.00 C ATOM 136 CD ARG A 11 20.941 21.507 1.806 1.00 0.00 C ATOM 137 NE ARG A 11 21.705 22.229 0.759 1.00 0.00 N ATOM 138 CZ ARG A 11 21.160 22.835 -0.292 1.00 0.00 C ATOM 139 NH1 ARG A 11 19.884 22.963 -0.483 1.00 0.00 N ATOM 140 NH2 ARG A 11 21.943 23.327 -1.182 1.00 0.00 N ATOM 0 H ARG A 11 20.280 18.184 2.466 1.00 0.00 H new ATOM 0 HA ARG A 11 22.375 18.410 4.429 1.00 0.00 H new ATOM 0 HB2 ARG A 11 20.037 20.259 3.719 1.00 0.00 H new ATOM 0 HB3 ARG A 11 21.326 20.698 4.822 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.638 21.437 3.145 1.00 0.00 H new ATOM 0 HG3 ARG A 11 22.414 19.975 2.206 1.00 0.00 H new ATOM 0 HD2 ARG A 11 20.252 20.804 1.338 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.338 22.215 2.374 1.00 0.00 H new ATOM 0 HE ARG A 11 22.720 22.263 0.852 1.00 0.00 H new ATOM 0 HH11 ARG A 11 19.226 22.585 0.199 1.00 0.00 H new ATOM 0 HH12 ARG A 11 19.538 23.441 -1.315 1.00 0.00 H new ATOM 0 HH21 ARG A 11 22.954 23.247 -1.072 1.00 0.00 H new ATOM 0 HH22 ARG A 11 21.554 23.798 -1.999 1.00 0.00 H new ATOM 153 N CYS A 12 21.191 18.044 6.671 1.00 0.00 N ATOM 154 CA CYS A 12 20.596 18.070 8.032 1.00 0.00 C ATOM 155 C CYS A 12 21.555 18.804 9.028 1.00 0.00 C ATOM 156 O CYS A 12 22.756 18.547 9.119 1.00 0.00 O ATOM 157 CB CYS A 12 20.245 16.623 8.435 1.00 0.00 C ATOM 158 SG CYS A 12 18.733 16.122 7.580 1.00 0.00 S ATOM 0 H CYS A 12 22.178 17.787 6.660 1.00 0.00 H new ATOM 0 HA CYS A 12 19.670 18.644 8.054 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.064 15.951 8.176 1.00 0.00 H new ATOM 0 HB3 CYS A 12 20.107 16.556 9.514 1.00 0.00 H new HETATM 163 N NH2 A 13 21.099 19.786 9.778 1.00 0.00 N TER 166 NH2 A 13