USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 94 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot -57:sc= 1.3 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 0.660 6.523 9.168 1.00 0.00 N ATOM 36 CA LYS A 3 1.616 5.667 8.472 1.00 0.00 C ATOM 37 C LYS A 3 0.998 4.329 8.100 1.00 0.00 C ATOM 38 O LYS A 3 1.703 3.416 7.669 1.00 0.00 O ATOM 39 CB LYS A 3 2.863 5.450 9.331 1.00 0.00 C ATOM 40 CG LYS A 3 4.081 5.010 8.535 1.00 0.00 C ATOM 41 CD LYS A 3 4.611 6.136 7.661 1.00 0.00 C ATOM 42 CE LYS A 3 5.823 5.693 6.857 1.00 0.00 C ATOM 43 NZ LYS A 3 7.099 6.018 7.551 1.00 0.00 N ATOM 0 HA LYS A 3 1.902 6.173 7.550 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.098 6.376 9.856 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.645 4.699 10.090 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.863 4.679 9.218 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.820 4.155 7.911 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.826 6.472 6.983 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.879 6.988 8.286 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.769 4.619 6.681 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.807 6.177 5.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.901 5.700 6.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.163 7.046 7.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.126 5.536 8.472 1.00 0.00 H new ATOM 57 N VAL A 4 -0.328 4.221 8.207 1.00 0.00 N ATOM 58 CA VAL A 4 -1.005 2.992 7.808 1.00 0.00 C ATOM 59 C VAL A 4 -0.646 2.691 6.359 1.00 0.00 C ATOM 60 O VAL A 4 -0.757 1.560 5.886 1.00 0.00 O ATOM 61 CB VAL A 4 -2.536 3.103 7.950 1.00 0.00 C ATOM 62 CG1 VAL A 4 -3.198 1.757 7.693 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.908 3.634 9.328 1.00 0.00 C ATOM 0 H VAL A 4 -0.942 4.956 8.560 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.676 2.187 8.466 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.900 3.808 7.203 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.278 1.857 7.798 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.961 1.422 6.683 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.829 1.027 8.413 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.993 3.706 9.410 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.530 2.956 10.093 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.468 4.621 9.469 1.00 0.00 H new ATOM 73 N SER A 5 -0.176 3.738 5.683 1.00 0.00 N ATOM 74 CA SER A 5 0.262 3.670 4.302 1.00 0.00 C ATOM 75 C SER A 5 1.061 2.405 4.041 1.00 0.00 C ATOM 76 O SER A 5 1.034 1.849 2.946 1.00 0.00 O ATOM 77 CB SER A 5 1.122 4.897 4.003 1.00 0.00 C ATOM 78 OG SER A 5 1.271 5.097 2.608 1.00 0.00 O ATOM 0 H SER A 5 -0.090 4.669 6.091 1.00 0.00 H new ATOM 0 HA SER A 5 -0.613 3.651 3.652 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.667 5.780 4.452 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.103 4.776 4.462 1.00 0.00 H new ATOM 0 HG SER A 5 1.653 4.291 2.201 1.00 0.00 H new ATOM 84 N LYS A 6 1.766 1.961 5.066 1.00 0.00 N ATOM 85 CA LYS A 6 2.577 0.756 4.974 1.00 0.00 C ATOM 86 C LYS A 6 1.701 -0.441 4.641 1.00 0.00 C ATOM 87 O LYS A 6 2.000 -1.205 3.724 1.00 0.00 O ATOM 88 CB LYS A 6 3.329 0.512 6.284 1.00 0.00 C ATOM 89 CG LYS A 6 4.435 -0.524 6.167 1.00 0.00 C ATOM 90 CD LYS A 6 5.812 0.118 6.227 1.00 0.00 C ATOM 91 CE LYS A 6 6.829 -0.666 5.414 1.00 0.00 C ATOM 92 NZ LYS A 6 6.707 -0.390 3.956 1.00 0.00 N ATOM 0 H LYS A 6 1.794 2.418 5.977 1.00 0.00 H new ATOM 0 HA LYS A 6 3.308 0.891 4.177 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.759 1.453 6.627 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.619 0.189 7.046 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.338 -1.253 6.971 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.327 -1.068 5.229 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.755 1.140 5.852 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.142 0.177 7.264 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.835 -0.412 5.749 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.693 -1.732 5.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.418 -0.944 3.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.756 -0.656 3.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.862 0.623 3.780 1.00 0.00 H new ATOM 106 N ARG A 7 0.604 -0.589 5.377 1.00 0.00 N ATOM 107 CA ARG A 7 -0.321 -1.684 5.132 1.00 0.00 C ATOM 108 C ARG A 7 -0.909 -1.551 3.737 1.00 0.00 C ATOM 109 O ARG A 7 -1.043 -2.534 3.008 1.00 0.00 O ATOM 110 CB ARG A 7 -1.437 -1.695 6.175 1.00 0.00 C ATOM 111 CG ARG A 7 -1.146 -2.589 7.370 1.00 0.00 C ATOM 112 CD ARG A 7 -0.547 -1.802 8.525 1.00 0.00 C ATOM 113 NE ARG A 7 -1.507 -1.604 9.609 1.00 0.00 N ATOM 114 CZ ARG A 7 -1.371 -0.683 10.560 1.00 0.00 C ATOM 115 NH1 ARG A 7 -0.319 0.126 10.566 1.00 0.00 N ATOM 116 NH2 ARG A 7 -2.291 -0.571 11.509 1.00 0.00 N ATOM 0 H ARG A 7 0.337 0.031 6.141 1.00 0.00 H new ATOM 0 HA ARG A 7 0.223 -2.626 5.207 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.605 -0.677 6.526 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.362 -2.025 5.702 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.067 -3.072 7.697 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.459 -3.381 7.074 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.328 -2.328 8.907 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.203 -0.833 8.164 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.329 -2.207 9.638 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.391 0.044 9.839 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.221 0.830 11.298 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.101 -1.190 11.509 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.188 0.134 12.238 1.00 0.00 H new ATOM 130 N LEU A 8 -1.237 -0.318 3.363 1.00 0.00 N ATOM 131 CA LEU A 8 -1.785 -0.049 2.044 1.00 0.00 C ATOM 132 C LEU A 8 -0.736 -0.358 0.988 1.00 0.00 C ATOM 133 O LEU A 8 -1.037 -0.947 -0.050 1.00 0.00 O ATOM 134 CB LEU A 8 -2.236 1.410 1.935 1.00 0.00 C ATOM 135 CG LEU A 8 -3.740 1.636 2.098 1.00 0.00 C ATOM 136 CD1 LEU A 8 -4.017 3.045 2.598 1.00 0.00 C ATOM 137 CD2 LEU A 8 -4.462 1.384 0.783 1.00 0.00 C ATOM 0 H LEU A 8 -1.132 0.506 3.955 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.656 -0.685 1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.712 1.994 2.692 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.929 1.798 0.964 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.116 0.929 2.838 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -5.092 3.187 2.708 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.531 3.191 3.563 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.627 3.768 1.882 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.531 1.549 0.917 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.082 2.066 0.023 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.291 0.355 0.465 1.00 0.00 H new ATOM 149 N GLU A 9 0.507 0.027 1.270 1.00 0.00 N ATOM 150 CA GLU A 9 1.604 -0.231 0.351 1.00 0.00 C ATOM 151 C GLU A 9 1.796 -1.733 0.175 1.00 0.00 C ATOM 152 O GLU A 9 2.241 -2.192 -0.877 1.00 0.00 O ATOM 153 CB GLU A 9 2.895 0.414 0.864 1.00 0.00 C ATOM 154 CG GLU A 9 3.428 1.512 -0.042 1.00 0.00 C ATOM 155 CD GLU A 9 2.533 2.736 -0.063 1.00 0.00 C ATOM 156 OE1 GLU A 9 2.535 3.489 0.933 1.00 0.00 O ATOM 157 OE2 GLU A 9 1.832 2.941 -1.075 1.00 0.00 O ATOM 0 H GLU A 9 0.775 0.516 2.124 1.00 0.00 H new ATOM 0 HA GLU A 9 1.360 0.208 -0.616 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.715 0.828 1.856 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.658 -0.357 0.974 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.425 1.801 0.291 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.531 1.124 -1.055 1.00 0.00 H new ATOM 164 N LYS A 10 1.446 -2.496 1.209 1.00 0.00 N ATOM 165 CA LYS A 10 1.570 -3.946 1.156 1.00 0.00 C ATOM 166 C LYS A 10 0.540 -4.528 0.195 1.00 0.00 C ATOM 167 O LYS A 10 0.856 -5.389 -0.626 1.00 0.00 O ATOM 168 CB LYS A 10 1.387 -4.551 2.550 1.00 0.00 C ATOM 169 CG LYS A 10 2.682 -4.668 3.337 1.00 0.00 C ATOM 170 CD LYS A 10 3.488 -5.883 2.907 1.00 0.00 C ATOM 171 CE LYS A 10 4.969 -5.700 3.195 1.00 0.00 C ATOM 172 NZ LYS A 10 5.372 -6.351 4.471 1.00 0.00 N ATOM 0 H LYS A 10 1.076 -2.134 2.088 1.00 0.00 H new ATOM 0 HA LYS A 10 2.569 -4.194 0.797 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.683 -3.938 3.113 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.941 -5.541 2.452 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.278 -3.766 3.195 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.457 -4.737 4.401 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.121 -6.767 3.429 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.343 -6.059 1.841 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.552 -6.118 2.375 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.201 -4.636 3.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.389 -6.203 4.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.834 -5.935 5.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.175 -7.371 4.418 1.00 0.00 H new ATOM 186 N LEU A 11 -0.693 -4.042 0.301 1.00 0.00 N ATOM 187 CA LEU A 11 -1.774 -4.503 -0.561 1.00 0.00 C ATOM 188 C LEU A 11 -1.572 -4.017 -1.994 1.00 0.00 C ATOM 189 O LEU A 11 -2.030 -4.652 -2.944 1.00 0.00 O ATOM 190 CB LEU A 11 -3.123 -4.016 -0.028 1.00 0.00 C ATOM 191 CG LEU A 11 -3.833 -4.986 0.919 1.00 0.00 C ATOM 192 CD1 LEU A 11 -3.294 -4.841 2.333 1.00 0.00 C ATOM 193 CD2 LEU A 11 -5.335 -4.751 0.892 1.00 0.00 C ATOM 0 H LEU A 11 -0.968 -3.328 0.976 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.765 -5.593 -0.562 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.971 -3.070 0.492 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.779 -3.813 -0.874 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.638 -6.004 0.581 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.810 -5.538 2.993 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.226 -5.059 2.339 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.459 -3.822 2.682 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.825 -5.449 1.571 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.549 -3.729 1.206 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.709 -4.906 -0.120 1.00 0.00 H new