USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 59 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 NoAdj-H: A 12 GLU H : A 12 GLU N : A 10 PHE O :(H bumps) USER MOD Single : A 1 ASP N :NH3+ 157:sc= -10.6! (180deg=-12.4!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.302 K(o=-0.3,f=-0.84) USER MOD Single : A 9 SER OG : rot -150:sc= -2.86! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.057 1.534 1.916 1.00 0.00 N ATOM 2 CA ASP A 1 -4.423 0.259 1.629 1.00 0.00 C ATOM 3 C ASP A 1 -4.752 -0.157 0.193 1.00 0.00 C ATOM 4 O ASP A 1 -5.498 -1.111 -0.025 1.00 0.00 O ATOM 5 CB ASP A 1 -4.936 -0.836 2.567 1.00 0.00 C ATOM 6 CG ASP A 1 -6.414 -1.194 2.397 1.00 0.00 C ATOM 7 OD1 ASP A 1 -7.250 -0.313 2.693 1.00 0.00 O ATOM 8 OD2 ASP A 1 -6.674 -2.340 1.972 1.00 0.00 O ATOM 0 H1 ASP A 1 -5.178 1.638 2.944 1.00 0.00 H new ATOM 0 H2 ASP A 1 -4.461 2.307 1.557 1.00 0.00 H new ATOM 0 H3 ASP A 1 -5.987 1.571 1.453 1.00 0.00 H new ATOM 0 HA ASP A 1 -3.348 0.378 1.768 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -4.340 -1.735 2.411 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.771 -0.518 3.596 1.00 0.00 H new ATOM 12 N LYS A 2 -4.179 0.578 -0.748 1.00 0.00 N ATOM 13 CA LYS A 2 -4.402 0.298 -2.156 1.00 0.00 C ATOM 14 C LYS A 2 -3.714 1.372 -3.001 1.00 0.00 C ATOM 15 O LYS A 2 -4.226 1.768 -4.047 1.00 0.00 O ATOM 16 CB LYS A 2 -5.898 0.155 -2.444 1.00 0.00 C ATOM 17 CG LYS A 2 -6.297 -1.319 -2.551 1.00 0.00 C ATOM 18 CD LYS A 2 -7.757 -1.523 -2.144 1.00 0.00 C ATOM 19 CE LYS A 2 -7.887 -1.694 -0.630 1.00 0.00 C ATOM 20 NZ LYS A 2 -9.266 -2.090 -0.269 1.00 0.00 N ATOM 0 H LYS A 2 -3.560 1.368 -0.563 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.955 -0.658 -2.429 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.472 0.634 -1.651 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.144 0.671 -3.372 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.149 -1.666 -3.574 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.650 -1.922 -1.913 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.351 -0.669 -2.469 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.159 -2.402 -2.648 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.183 -2.449 -0.282 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.627 -0.761 -0.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.336 -2.202 0.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.932 -1.356 -0.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -9.501 -2.991 -0.732 1.00 0.00 H new ATOM 30 N ASN A 3 -2.563 1.814 -2.516 1.00 0.00 N ATOM 31 CA ASN A 3 -1.799 2.834 -3.213 1.00 0.00 C ATOM 32 C ASN A 3 -1.418 3.942 -2.228 1.00 0.00 C ATOM 33 O ASN A 3 -0.515 4.733 -2.498 1.00 0.00 O ATOM 34 CB ASN A 3 -2.620 3.465 -4.339 1.00 0.00 C ATOM 35 CG ASN A 3 -1.961 4.748 -4.847 1.00 0.00 C ATOM 36 OD1 ASN A 3 -0.798 4.776 -5.213 1.00 0.00 O ATOM 37 ND2 ASN A 3 -2.767 5.806 -4.848 1.00 0.00 N ATOM 0 H ASN A 3 -2.141 1.484 -1.648 1.00 0.00 H new ATOM 0 HA ASN A 3 -0.912 2.361 -3.635 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -2.723 2.755 -5.160 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -3.625 3.686 -3.981 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -2.421 6.710 -5.169 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -3.731 5.713 -4.528 1.00 0.00 H new ATOM 43 N GLY A 4 -2.124 3.962 -1.108 1.00 0.00 N ATOM 44 CA GLY A 4 -1.871 4.959 -0.082 1.00 0.00 C ATOM 45 C GLY A 4 -1.791 4.313 1.303 1.00 0.00 C ATOM 46 O GLY A 4 -1.394 4.959 2.271 1.00 0.00 O ATOM 0 H GLY A 4 -2.871 3.304 -0.888 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.938 5.480 -0.298 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.664 5.707 -0.093 1.00 0.00 H new ATOM 50 N ASP A 5 -2.174 3.046 1.353 1.00 0.00 N ATOM 51 CA ASP A 5 -2.151 2.305 2.603 1.00 0.00 C ATOM 52 C ASP A 5 -2.282 0.810 2.307 1.00 0.00 C ATOM 53 O ASP A 5 -2.816 0.057 3.121 1.00 0.00 O ATOM 54 CB ASP A 5 -3.316 2.713 3.506 1.00 0.00 C ATOM 55 CG ASP A 5 -4.312 3.690 2.877 1.00 0.00 C ATOM 56 OD1 ASP A 5 -4.300 3.788 1.632 1.00 0.00 O ATOM 57 OD2 ASP A 5 -5.061 4.317 3.657 1.00 0.00 O ATOM 0 H ASP A 5 -2.502 2.513 0.548 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.210 2.524 3.108 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.854 1.814 3.808 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.912 3.163 4.413 1.00 0.00 H new ATOM 61 N GLY A 6 -1.787 0.424 1.141 1.00 0.00 N ATOM 62 CA GLY A 6 -1.842 -0.967 0.728 1.00 0.00 C ATOM 63 C GLY A 6 -1.178 -1.162 -0.637 1.00 0.00 C ATOM 64 O GLY A 6 0.047 -1.141 -0.744 1.00 0.00 O ATOM 0 H GLY A 6 -1.345 1.051 0.469 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.344 -1.590 1.471 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.880 -1.295 0.681 1.00 0.00 H new ATOM 68 N GLU A 7 -2.016 -1.345 -1.647 1.00 0.00 N ATOM 69 CA GLU A 7 -1.526 -1.543 -3.000 1.00 0.00 C ATOM 70 C GLU A 7 -0.065 -1.102 -3.105 1.00 0.00 C ATOM 71 O GLU A 7 0.706 -1.672 -3.875 1.00 0.00 O ATOM 72 CB GLU A 7 -2.398 -0.798 -4.013 1.00 0.00 C ATOM 73 CG GLU A 7 -3.619 -1.634 -4.404 1.00 0.00 C ATOM 74 CD GLU A 7 -3.540 -3.037 -3.799 1.00 0.00 C ATOM 75 OE1 GLU A 7 -2.799 -3.862 -4.376 1.00 0.00 O ATOM 76 OE2 GLU A 7 -4.222 -3.252 -2.774 1.00 0.00 O ATOM 0 H GLU A 7 -3.032 -1.360 -1.555 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.582 -2.606 -3.234 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.724 0.152 -3.589 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.812 -0.566 -4.902 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.528 -1.138 -4.063 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.683 -1.705 -5.490 1.00 0.00 H new ATOM 81 N VAL A 8 0.271 -0.088 -2.320 1.00 0.00 N ATOM 82 CA VAL A 8 1.626 0.437 -2.315 1.00 0.00 C ATOM 83 C VAL A 8 2.057 0.713 -0.873 1.00 0.00 C ATOM 84 O VAL A 8 2.997 0.098 -0.373 1.00 0.00 O ATOM 85 CB VAL A 8 1.711 1.673 -3.212 1.00 0.00 C ATOM 86 CG1 VAL A 8 0.900 1.478 -4.494 1.00 0.00 C ATOM 87 CG2 VAL A 8 1.258 2.927 -2.461 1.00 0.00 C ATOM 0 H VAL A 8 -0.372 0.383 -1.683 1.00 0.00 H new ATOM 0 HA VAL A 8 2.321 -0.295 -2.727 1.00 0.00 H new ATOM 0 HB VAL A 8 2.755 1.810 -3.495 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.978 2.372 -5.113 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.289 0.621 -5.044 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.145 1.302 -4.240 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.328 3.792 -3.121 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.226 2.802 -2.134 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.897 3.081 -1.592 1.00 0.00 H new ATOM 97 N SER A 9 1.347 1.640 -0.245 1.00 0.00 N ATOM 98 CA SER A 9 1.643 2.005 1.130 1.00 0.00 C ATOM 99 C SER A 9 1.716 0.749 2.001 1.00 0.00 C ATOM 100 O SER A 9 2.791 0.369 2.460 1.00 0.00 O ATOM 101 CB SER A 9 0.596 2.974 1.681 1.00 0.00 C ATOM 102 OG SER A 9 0.642 4.239 1.027 1.00 0.00 O ATOM 0 H SER A 9 0.568 2.149 -0.663 1.00 0.00 H new ATOM 0 HA SER A 9 2.609 2.509 1.149 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.397 2.541 1.562 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.758 3.113 2.750 1.00 0.00 H new ATOM 0 HG SER A 9 0.353 4.939 1.649 1.00 0.00 H new ATOM 107 N PHE A 10 0.556 0.141 2.203 1.00 0.00 N ATOM 108 CA PHE A 10 0.474 -1.064 3.011 1.00 0.00 C ATOM 109 C PHE A 10 0.307 -2.304 2.130 1.00 0.00 C ATOM 110 O PHE A 10 1.187 -2.628 1.334 1.00 0.00 O ATOM 111 CB PHE A 10 -0.757 -0.919 3.906 1.00 0.00 C ATOM 112 CG PHE A 10 -0.891 0.456 4.563 1.00 0.00 C ATOM 113 CD1 PHE A 10 0.134 1.347 4.492 1.00 0.00 C ATOM 114 CD2 PHE A 10 -2.036 0.789 5.218 1.00 0.00 C ATOM 115 CE1 PHE A 10 0.011 2.623 5.101 1.00 0.00 C ATOM 116 CE2 PHE A 10 -2.160 2.066 5.827 1.00 0.00 C ATOM 117 CZ PHE A 10 -1.134 2.956 5.755 1.00 0.00 C ATOM 0 H PHE A 10 -0.334 0.460 1.821 1.00 0.00 H new ATOM 0 HA PHE A 10 1.388 -1.185 3.593 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.650 -1.115 3.312 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.719 -1.680 4.685 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.043 1.083 3.971 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.851 0.082 5.275 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.826 3.329 5.045 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.069 2.330 6.347 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.229 3.927 6.217 1.00 0.00 H new ATOM 126 N GLU A 11 -0.828 -2.966 2.305 1.00 0.00 N ATOM 127 CA GLU A 11 -1.121 -4.163 1.536 1.00 0.00 C ATOM 128 C GLU A 11 0.004 -4.441 0.538 1.00 0.00 C ATOM 129 O GLU A 11 0.194 -5.581 0.113 1.00 0.00 O ATOM 130 CB GLU A 11 -2.469 -4.041 0.824 1.00 0.00 C ATOM 131 CG GLU A 11 -2.279 -3.874 -0.685 1.00 0.00 C ATOM 132 CD GLU A 11 -2.431 -5.212 -1.409 1.00 0.00 C ATOM 133 OE1 GLU A 11 -3.458 -5.880 -1.156 1.00 0.00 O ATOM 134 OE2 GLU A 11 -1.520 -5.537 -2.199 1.00 0.00 O ATOM 0 H GLU A 11 -1.555 -2.696 2.968 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.186 -5.006 2.224 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.071 -4.928 1.022 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.018 -3.188 1.222 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.010 -3.163 -1.070 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.292 -3.458 -0.887 1.00 0.00 H new ATOM 139 N GLU A 12 0.720 -3.383 0.191 1.00 0.00 N ATOM 140 CA GLU A 12 1.820 -3.499 -0.751 1.00 0.00 C ATOM 141 C GLU A 12 3.096 -2.904 -0.152 1.00 0.00 C ATOM 142 O GLU A 12 3.796 -2.136 -0.810 1.00 0.00 O ATOM 143 CB GLU A 12 1.477 -2.829 -2.083 1.00 0.00 C ATOM 144 CG GLU A 12 1.949 -3.680 -3.263 1.00 0.00 C ATOM 145 CD GLU A 12 3.097 -4.603 -2.848 1.00 0.00 C ATOM 146 OE1 GLU A 12 4.219 -4.075 -2.689 1.00 0.00 O ATOM 147 OE2 GLU A 12 2.828 -5.814 -2.701 1.00 0.00 O ATOM 0 HA GLU A 12 1.992 -4.557 -0.949 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.400 -2.674 -2.150 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.944 -1.845 -2.130 1.00 0.00 H new ATOM 0 HG2 GLU A 12 1.118 -4.275 -3.642 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.275 -3.032 -4.077 1.00 0.00 H new