USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 2 THR OG1 : rot 90:sc= -0.91 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0328 USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -10.609 -6.405 -2.144 1.00 0.00 N ATOM 19 CA THR A 2 -10.800 -7.242 -0.965 1.00 0.00 C ATOM 20 C THR A 2 -10.277 -6.545 0.287 1.00 0.00 C ATOM 21 O THR A 2 -9.800 -5.412 0.225 1.00 0.00 O ATOM 22 CB THR A 2 -10.092 -8.585 -1.148 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.801 -8.400 -1.702 1.00 0.00 O ATOM 24 CG2 THR A 2 -10.844 -9.542 -2.047 1.00 0.00 C ATOM 0 HA THR A 2 -11.869 -7.416 -0.843 1.00 0.00 H new ATOM 0 HB THR A 2 -10.036 -9.019 -0.150 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.149 -8.285 -0.980 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.286 -10.474 -2.134 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.827 -9.745 -1.621 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.962 -9.097 -3.035 1.00 0.00 H new ATOM 32 N SER A 3 -10.373 -7.229 1.423 1.00 0.00 N ATOM 33 CA SER A 3 -9.909 -6.676 2.690 1.00 0.00 C ATOM 34 C SER A 3 -8.386 -6.631 2.740 1.00 0.00 C ATOM 35 O SER A 3 -7.802 -5.752 3.373 1.00 0.00 O ATOM 36 CB SER A 3 -10.446 -7.505 3.859 1.00 0.00 C ATOM 37 OG SER A 3 -10.364 -8.892 3.581 1.00 0.00 O ATOM 0 H SER A 3 -10.768 -8.167 1.492 1.00 0.00 H new ATOM 0 HA SER A 3 -10.286 -5.657 2.773 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.878 -7.278 4.761 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.482 -7.231 4.057 1.00 0.00 H new ATOM 0 HG SER A 3 -10.712 -9.400 4.344 1.00 0.00 H new ATOM 43 N GLU A 4 -7.748 -7.585 2.070 1.00 0.00 N ATOM 44 CA GLU A 4 -6.291 -7.654 2.039 1.00 0.00 C ATOM 45 C GLU A 4 -5.708 -6.504 1.224 1.00 0.00 C ATOM 46 O GLU A 4 -4.649 -5.971 1.553 1.00 0.00 O ATOM 47 CB GLU A 4 -5.834 -8.992 1.454 1.00 0.00 C ATOM 48 CG GLU A 4 -4.356 -9.278 1.670 1.00 0.00 C ATOM 49 CD GLU A 4 -4.117 -10.392 2.671 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.095 -10.103 3.886 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.951 -11.552 2.239 1.00 0.00 O ATOM 0 H GLU A 4 -8.216 -8.321 1.541 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.928 -7.570 3.063 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.420 -9.794 1.902 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.045 -9.003 0.385 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.899 -9.546 0.718 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.861 -8.371 2.017 1.00 0.00 H new ATOM 58 N GLU A 5 -6.408 -6.128 0.158 1.00 0.00 N ATOM 59 CA GLU A 5 -5.960 -5.041 -0.705 1.00 0.00 C ATOM 60 C GLU A 5 -6.035 -3.702 0.021 1.00 0.00 C ATOM 61 O GLU A 5 -5.242 -2.797 -0.241 1.00 0.00 O ATOM 62 CB GLU A 5 -6.807 -4.991 -1.978 1.00 0.00 C ATOM 63 CG GLU A 5 -6.648 -6.217 -2.863 1.00 0.00 C ATOM 64 CD GLU A 5 -7.252 -6.023 -4.240 1.00 0.00 C ATOM 65 OE1 GLU A 5 -6.544 -5.509 -5.131 1.00 0.00 O ATOM 66 OE2 GLU A 5 -8.432 -6.386 -4.428 1.00 0.00 O ATOM 0 H GLU A 5 -7.287 -6.560 -0.128 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.921 -5.230 -0.974 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.856 -4.886 -1.702 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.537 -4.103 -2.550 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.589 -6.452 -2.965 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.120 -7.073 -2.380 1.00 0.00 H new ATOM 73 N ARG A 6 -6.992 -3.582 0.934 1.00 0.00 N ATOM 74 CA ARG A 6 -7.171 -2.352 1.698 1.00 0.00 C ATOM 75 C ARG A 6 -6.001 -2.128 2.652 1.00 0.00 C ATOM 76 O ARG A 6 -5.529 -1.004 2.818 1.00 0.00 O ATOM 77 CB ARG A 6 -8.481 -2.402 2.485 1.00 0.00 C ATOM 78 CG ARG A 6 -9.038 -1.031 2.828 1.00 0.00 C ATOM 79 CD ARG A 6 -10.181 -1.124 3.826 1.00 0.00 C ATOM 80 NE ARG A 6 -9.699 -1.235 5.202 1.00 0.00 N ATOM 81 CZ ARG A 6 -9.471 -2.391 5.823 1.00 0.00 C ATOM 82 NH1 ARG A 6 -9.674 -3.545 5.199 1.00 0.00 N ATOM 83 NH2 ARG A 6 -9.035 -2.393 7.076 1.00 0.00 N ATOM 0 H ARG A 6 -7.656 -4.321 1.164 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.208 -1.520 0.995 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.223 -2.951 1.905 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.320 -2.960 3.407 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.244 -0.408 3.240 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.387 -0.542 1.919 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.815 -0.242 3.734 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.801 -1.989 3.588 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.526 -0.373 5.719 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.008 -3.552 4.235 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.496 -4.425 5.683 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.875 -1.510 7.562 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.860 -3.277 7.554 1.00 0.00 H new ATOM 97 N ALA A 7 -5.540 -3.207 3.277 1.00 0.00 N ATOM 98 CA ALA A 7 -4.427 -3.129 4.215 1.00 0.00 C ATOM 99 C ALA A 7 -3.143 -2.698 3.514 1.00 0.00 C ATOM 100 O ALA A 7 -2.319 -1.988 4.088 1.00 0.00 O ATOM 101 CB ALA A 7 -4.229 -4.469 4.908 1.00 0.00 C ATOM 0 H ALA A 7 -5.920 -4.145 3.151 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.668 -2.375 4.964 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.395 -4.398 5.606 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.136 -4.735 5.452 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.015 -5.236 4.163 1.00 0.00 H new ATOM 107 N ALA A 8 -2.981 -3.134 2.269 1.00 0.00 N ATOM 108 CA ALA A 8 -1.796 -2.792 1.490 1.00 0.00 C ATOM 109 C ALA A 8 -1.873 -1.363 0.966 1.00 0.00 C ATOM 110 O ALA A 8 -0.852 -0.698 0.792 1.00 0.00 O ATOM 111 CB ALA A 8 -1.625 -3.770 0.335 1.00 0.00 C ATOM 0 H ALA A 8 -3.654 -3.724 1.779 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.929 -2.863 2.146 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.737 -3.504 -0.239 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.514 -4.781 0.728 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.501 -3.726 -0.312 1.00 0.00 H new ATOM 117 N ARG A 9 -3.091 -0.894 0.716 1.00 0.00 N ATOM 118 CA ARG A 9 -3.302 0.458 0.212 1.00 0.00 C ATOM 119 C ARG A 9 -2.781 1.496 1.200 1.00 0.00 C ATOM 120 O ARG A 9 -2.329 2.571 0.806 1.00 0.00 O ATOM 121 CB ARG A 9 -4.789 0.696 -0.058 1.00 0.00 C ATOM 122 CG ARG A 9 -5.053 1.632 -1.228 1.00 0.00 C ATOM 123 CD ARG A 9 -5.715 2.923 -0.773 1.00 0.00 C ATOM 124 NE ARG A 9 -6.929 2.672 0.000 1.00 0.00 N ATOM 125 CZ ARG A 9 -7.670 3.633 0.549 1.00 0.00 C ATOM 126 NH1 ARG A 9 -7.325 4.906 0.412 1.00 0.00 N ATOM 127 NH2 ARG A 9 -8.759 3.317 1.236 1.00 0.00 N ATOM 0 H ARG A 9 -3.947 -1.431 0.854 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.748 0.562 -0.721 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.272 -0.261 -0.253 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.251 1.109 0.839 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.113 1.862 -1.730 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.691 1.133 -1.958 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.013 3.497 -0.169 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.959 3.532 -1.644 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.226 1.705 0.127 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.488 5.154 -0.116 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.896 5.638 0.835 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.028 2.339 1.344 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.327 4.052 1.657 1.00 0.00 H new ATOM 141 N LEU A 10 -2.849 1.168 2.486 1.00 0.00 N ATOM 142 CA LEU A 10 -2.385 2.072 3.532 1.00 0.00 C ATOM 143 C LEU A 10 -0.992 1.681 4.024 1.00 0.00 C ATOM 144 O LEU A 10 -0.281 2.497 4.609 1.00 0.00 O ATOM 145 CB LEU A 10 -3.368 2.075 4.705 1.00 0.00 C ATOM 146 CG LEU A 10 -3.523 0.733 5.423 1.00 0.00 C ATOM 147 CD1 LEU A 10 -2.536 0.628 6.575 1.00 0.00 C ATOM 148 CD2 LEU A 10 -4.949 0.558 5.922 1.00 0.00 C ATOM 0 H LEU A 10 -3.221 0.282 2.829 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.329 3.074 3.106 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.043 2.822 5.429 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.346 2.389 4.339 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.307 -0.065 4.713 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.660 -0.333 7.074 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.519 0.708 6.191 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.720 1.433 7.286 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.041 -0.402 6.430 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.192 1.362 6.617 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.637 0.589 5.077 1.00 0.00 H new ATOM 160 N ALA A 11 -0.609 0.430 3.784 1.00 0.00 N ATOM 161 CA ALA A 11 0.697 -0.064 4.205 1.00 0.00 C ATOM 162 C ALA A 11 1.822 0.792 3.633 1.00 0.00 C ATOM 163 O ALA A 11 2.887 0.919 4.237 1.00 0.00 O ATOM 164 CB ALA A 11 0.872 -1.515 3.786 1.00 0.00 C ATOM 0 H ALA A 11 -1.185 -0.259 3.300 1.00 0.00 H new ATOM 0 HA ALA A 11 0.746 -0.001 5.292 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.851 -1.871 4.107 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.095 -2.124 4.249 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.795 -1.592 2.701 1.00 0.00 H new