USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 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 SER N :NH3+ -146:sc= 0.0941 (180deg=0) USER MOD Single : A 1 SER OG : rot 53:sc= 0.436 USER MOD Single : A 3 SER OG : rot -34:sc= 0.27 USER MOD Single : A 8 HIS : no HD1:sc= -0.779! C(o=-0.78!,f=-7.3!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.038 -5.296 -6.894 1.00 0.00 N ATOM 2 CA SER A 1 -1.350 -6.066 -5.657 1.00 0.00 C ATOM 3 C SER A 1 -2.207 -5.210 -4.731 1.00 0.00 C ATOM 4 O SER A 1 -1.691 -4.535 -3.840 1.00 0.00 O ATOM 5 CB SER A 1 -0.046 -6.448 -4.956 1.00 0.00 C ATOM 6 OG SER A 1 0.780 -5.296 -4.842 1.00 0.00 O ATOM 0 H1 SER A 1 -0.994 -5.945 -7.705 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.781 -4.587 -7.058 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.121 -4.818 -6.783 1.00 0.00 H new ATOM 0 HA SER A 1 -1.897 -6.973 -5.915 1.00 0.00 H new ATOM 0 HB2 SER A 1 -0.257 -6.858 -3.968 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.470 -7.225 -5.520 1.00 0.00 H new ATOM 0 HG SER A 1 0.273 -4.570 -4.421 1.00 0.00 H new ATOM 14 N ARG A 2 -3.519 -5.248 -4.945 1.00 0.00 N ATOM 15 CA ARG A 2 -4.445 -4.481 -4.128 1.00 0.00 C ATOM 16 C ARG A 2 -5.873 -4.667 -4.624 1.00 0.00 C ATOM 17 O ARG A 2 -6.795 -3.984 -4.180 1.00 0.00 O ATOM 18 CB ARG A 2 -4.083 -2.996 -4.164 1.00 0.00 C ATOM 19 CG ARG A 2 -3.819 -2.566 -5.610 1.00 0.00 C ATOM 20 CD ARG A 2 -3.581 -1.055 -5.665 1.00 0.00 C ATOM 21 NE ARG A 2 -4.856 -0.341 -5.663 1.00 0.00 N ATOM 22 CZ ARG A 2 -5.395 0.117 -4.535 1.00 0.00 C ATOM 23 NH1 ARG A 2 -4.789 -0.065 -3.394 1.00 0.00 N ATOM 24 NH2 ARG A 2 -6.536 0.750 -4.571 1.00 0.00 N ATOM 0 H ARG A 2 -3.962 -5.803 -5.678 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.373 -4.843 -3.102 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.894 -2.403 -3.740 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.200 -2.812 -3.552 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.951 -3.095 -6.004 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.668 -2.833 -6.239 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.980 -0.743 -4.811 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.016 -0.801 -6.562 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.344 -0.190 -6.546 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.898 -0.560 -3.363 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.206 0.288 -2.533 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.012 0.893 -5.462 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.951 1.102 -3.708 1.00 0.00 H new ATOM 38 N SER A 3 -6.039 -5.597 -5.549 1.00 0.00 N ATOM 39 CA SER A 3 -7.353 -5.881 -6.116 1.00 0.00 C ATOM 40 C SER A 3 -8.138 -6.823 -5.208 1.00 0.00 C ATOM 41 O SER A 3 -9.329 -7.050 -5.415 1.00 0.00 O ATOM 42 CB SER A 3 -7.201 -6.512 -7.499 1.00 0.00 C ATOM 43 OG SER A 3 -8.470 -6.559 -8.137 1.00 0.00 O ATOM 0 H SER A 3 -5.283 -6.170 -5.925 1.00 0.00 H new ATOM 0 HA SER A 3 -7.899 -4.942 -6.204 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.500 -5.933 -8.100 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.789 -7.517 -7.409 1.00 0.00 H new ATOM 0 HG SER A 3 -9.167 -6.719 -7.467 1.00 0.00 H new ATOM 49 N GLU A 4 -7.460 -7.369 -4.203 1.00 0.00 N ATOM 50 CA GLU A 4 -8.100 -8.285 -3.270 1.00 0.00 C ATOM 51 C GLU A 4 -8.895 -7.514 -2.222 1.00 0.00 C ATOM 52 O GLU A 4 -9.917 -7.991 -1.727 1.00 0.00 O ATOM 53 CB GLU A 4 -7.042 -9.150 -2.580 1.00 0.00 C ATOM 54 CG GLU A 4 -7.717 -10.349 -1.908 1.00 0.00 C ATOM 55 CD GLU A 4 -6.661 -11.278 -1.319 1.00 0.00 C ATOM 56 OE1 GLU A 4 -6.080 -10.917 -0.308 1.00 0.00 O ATOM 57 OE2 GLU A 4 -6.448 -12.337 -1.887 1.00 0.00 O ATOM 0 H GLU A 4 -6.473 -7.193 -4.016 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.784 -8.925 -3.828 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.308 -9.494 -3.308 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.503 -8.561 -1.838 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.390 -10.005 -1.122 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.324 -10.889 -2.634 1.00 0.00 H new ATOM 64 N LEU A 5 -8.421 -6.318 -1.896 1.00 0.00 N ATOM 65 CA LEU A 5 -9.090 -5.479 -0.915 1.00 0.00 C ATOM 66 C LEU A 5 -10.337 -4.862 -1.528 1.00 0.00 C ATOM 67 O LEU A 5 -11.434 -4.947 -0.976 1.00 0.00 O ATOM 68 CB LEU A 5 -8.133 -4.372 -0.479 1.00 0.00 C ATOM 69 CG LEU A 5 -8.347 -4.040 1.001 1.00 0.00 C ATOM 70 CD1 LEU A 5 -7.136 -3.278 1.527 1.00 0.00 C ATOM 71 CD2 LEU A 5 -9.600 -3.176 1.155 1.00 0.00 C ATOM 0 H LEU A 5 -7.577 -5.909 -2.297 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.380 -6.081 -0.054 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.102 -4.687 -0.643 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.295 -3.481 -1.086 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.472 -4.963 1.567 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.285 -3.040 2.580 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.243 -3.893 1.417 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.013 -2.355 0.961 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.752 -2.940 2.208 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.476 -2.252 0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.466 -3.720 0.776 1.00 0.00 H new ATOM 83 N ILE A 6 -10.145 -4.246 -2.685 1.00 0.00 N ATOM 84 CA ILE A 6 -11.226 -3.614 -3.404 1.00 0.00 C ATOM 85 C ILE A 6 -12.295 -4.633 -3.742 1.00 0.00 C ATOM 86 O ILE A 6 -13.456 -4.295 -3.973 1.00 0.00 O ATOM 87 CB ILE A 6 -10.669 -3.016 -4.678 1.00 0.00 C ATOM 88 CG1 ILE A 6 -9.512 -2.070 -4.345 1.00 0.00 C ATOM 89 CG2 ILE A 6 -11.766 -2.248 -5.394 1.00 0.00 C ATOM 90 CD1 ILE A 6 -8.808 -1.648 -5.636 1.00 0.00 C ATOM 0 H ILE A 6 -9.237 -4.174 -3.145 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.674 -2.835 -2.787 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.302 -3.815 -5.322 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.887 -1.192 -3.819 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.805 -2.564 -3.678 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.368 -1.816 -6.312 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -12.585 -2.925 -5.637 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.134 -1.451 -4.748 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.985 -0.975 -5.398 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.420 -2.531 -6.144 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.518 -1.137 -6.287 1.00 0.00 H new ATOM 102 N VAL A 7 -11.878 -5.883 -3.768 1.00 0.00 N ATOM 103 CA VAL A 7 -12.763 -6.981 -4.073 1.00 0.00 C ATOM 104 C VAL A 7 -13.748 -7.186 -2.937 1.00 0.00 C ATOM 105 O VAL A 7 -14.946 -7.375 -3.149 1.00 0.00 O ATOM 106 CB VAL A 7 -11.895 -8.226 -4.292 1.00 0.00 C ATOM 107 CG1 VAL A 7 -12.419 -9.406 -3.481 1.00 0.00 C ATOM 108 CG2 VAL A 7 -11.881 -8.577 -5.776 1.00 0.00 C ATOM 0 H VAL A 7 -10.916 -6.163 -3.578 1.00 0.00 H new ATOM 0 HA VAL A 7 -13.346 -6.777 -4.971 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.881 -8.010 -3.956 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.786 -10.276 -3.654 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -12.406 -9.153 -2.421 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -13.440 -9.633 -3.788 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.265 -9.462 -5.935 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.898 -8.778 -6.112 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.470 -7.742 -6.344 1.00 0.00 H new ATOM 118 N HIS A 8 -13.217 -7.142 -1.737 1.00 0.00 N ATOM 119 CA HIS A 8 -14.026 -7.319 -0.536 1.00 0.00 C ATOM 120 C HIS A 8 -14.852 -6.070 -0.268 1.00 0.00 C ATOM 121 O HIS A 8 -15.996 -6.146 0.180 1.00 0.00 O ATOM 122 CB HIS A 8 -13.122 -7.611 0.665 1.00 0.00 C ATOM 123 CG HIS A 8 -13.953 -7.692 1.916 1.00 0.00 C ATOM 124 ND1 HIS A 8 -13.512 -7.187 3.129 1.00 0.00 N ATOM 125 CD2 HIS A 8 -15.199 -8.217 2.159 1.00 0.00 C ATOM 126 CE1 HIS A 8 -14.476 -7.417 4.039 1.00 0.00 C ATOM 127 NE2 HIS A 8 -15.527 -8.041 3.500 1.00 0.00 N ATOM 0 H HIS A 8 -12.225 -6.985 -1.558 1.00 0.00 H new ATOM 0 HA HIS A 8 -14.700 -8.161 -0.690 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -12.587 -8.548 0.511 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -12.371 -6.828 0.766 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -15.828 -8.694 1.422 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -14.408 -7.132 5.078 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -16.386 -8.327 3.970 1.00 0.00 H new ATOM 135 N GLN A 9 -14.255 -4.926 -0.549 1.00 0.00 N ATOM 136 CA GLN A 9 -14.905 -3.649 -0.352 1.00 0.00 C ATOM 137 C GLN A 9 -16.051 -3.467 -1.347 1.00 0.00 C ATOM 138 O GLN A 9 -17.052 -2.818 -1.042 1.00 0.00 O ATOM 139 CB GLN A 9 -13.851 -2.559 -0.552 1.00 0.00 C ATOM 140 CG GLN A 9 -13.318 -2.070 0.802 1.00 0.00 C ATOM 141 CD GLN A 9 -14.037 -0.792 1.226 1.00 0.00 C ATOM 142 OE1 GLN A 9 -15.250 -0.673 1.049 1.00 0.00 O ATOM 143 NE2 GLN A 9 -13.359 0.177 1.778 1.00 0.00 N ATOM 0 H GLN A 9 -13.307 -4.859 -0.920 1.00 0.00 H new ATOM 0 HA GLN A 9 -15.330 -3.593 0.650 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -13.029 -2.946 -1.154 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -14.284 -1.723 -1.102 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -13.461 -2.843 1.557 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -12.246 -1.886 0.733 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -12.354 0.078 1.924 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -13.834 1.034 2.063 1.00 0.00 H new ATOM 152 N ARG A 10 -15.897 -4.042 -2.535 1.00 0.00 N ATOM 153 CA ARG A 10 -16.921 -3.936 -3.563 1.00 0.00 C ATOM 154 C ARG A 10 -18.126 -4.802 -3.209 1.00 0.00 C ATOM 155 O ARG A 10 -19.253 -4.509 -3.606 1.00 0.00 O ATOM 156 CB ARG A 10 -16.352 -4.374 -4.917 1.00 0.00 C ATOM 157 CG ARG A 10 -15.471 -3.260 -5.497 1.00 0.00 C ATOM 158 CD ARG A 10 -16.325 -2.309 -6.339 1.00 0.00 C ATOM 159 NE ARG A 10 -15.490 -1.261 -6.918 1.00 0.00 N ATOM 160 CZ ARG A 10 -15.867 -0.604 -8.010 1.00 0.00 C ATOM 161 NH1 ARG A 10 -17.006 -0.888 -8.582 1.00 0.00 N ATOM 162 NH2 ARG A 10 -15.100 0.326 -8.509 1.00 0.00 N ATOM 0 H ARG A 10 -15.076 -4.583 -2.807 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.241 -2.896 -3.625 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -15.768 -5.287 -4.798 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.165 -4.603 -5.606 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -14.986 -2.710 -4.690 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -14.679 -3.692 -6.110 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.826 -2.864 -7.132 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.104 -1.863 -5.720 1.00 0.00 H new ATOM 0 HE ARG A 10 -14.601 -1.029 -6.476 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.606 -1.614 -8.191 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.296 -0.384 -9.420 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.211 0.549 -8.061 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -15.389 0.830 -9.347 1.00 0.00 H new ATOM 176 N LEU A 11 -17.876 -5.867 -2.457 1.00 0.00 N ATOM 177 CA LEU A 11 -18.936 -6.770 -2.050 1.00 0.00 C ATOM 178 C LEU A 11 -19.801 -6.120 -0.977 1.00 0.00 C ATOM 179 O LEU A 11 -21.011 -6.340 -0.921 1.00 0.00 O ATOM 180 CB LEU A 11 -18.318 -8.064 -1.512 1.00 0.00 C ATOM 181 CG LEU A 11 -18.038 -9.031 -2.671 1.00 0.00 C ATOM 182 CD1 LEU A 11 -16.902 -9.982 -2.284 1.00 0.00 C ATOM 183 CD2 LEU A 11 -19.297 -9.848 -2.979 1.00 0.00 C ATOM 0 H LEU A 11 -16.948 -6.123 -2.119 1.00 0.00 H new ATOM 0 HA LEU A 11 -19.565 -6.997 -2.911 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -17.393 -7.842 -0.981 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -18.994 -8.529 -0.794 1.00 0.00 H new ATOM 0 HG LEU A 11 -17.751 -8.458 -3.553 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -16.705 -10.668 -3.108 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -16.002 -9.406 -2.068 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -17.189 -10.551 -1.400 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -19.094 -10.533 -3.802 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -19.586 -10.418 -2.096 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -20.108 -9.175 -3.258 1.00 0.00 H new ATOM 195 N PHE A 12 -19.170 -5.319 -0.127 1.00 0.00 N ATOM 196 CA PHE A 12 -19.886 -4.636 0.944 1.00 0.00 C ATOM 197 C PHE A 12 -20.512 -3.344 0.426 1.00 0.00 C ATOM 198 O PHE A 12 -21.726 -3.160 0.511 1.00 0.00 O ATOM 199 CB PHE A 12 -18.922 -4.322 2.094 1.00 0.00 C ATOM 200 CG PHE A 12 -18.799 -5.525 3.002 1.00 0.00 C ATOM 201 CD1 PHE A 12 -18.394 -6.758 2.478 1.00 0.00 C ATOM 202 CD2 PHE A 12 -19.090 -5.406 4.368 1.00 0.00 C ATOM 203 CE1 PHE A 12 -18.279 -7.873 3.318 1.00 0.00 C ATOM 204 CE2 PHE A 12 -18.975 -6.521 5.207 1.00 0.00 C ATOM 205 CZ PHE A 12 -18.569 -7.754 4.682 1.00 0.00 C ATOM 0 H PHE A 12 -18.169 -5.127 -0.158 1.00 0.00 H new ATOM 0 HA PHE A 12 -20.680 -5.288 1.306 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -17.943 -4.053 1.697 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -19.284 -3.463 2.660 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -18.170 -6.850 1.425 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -19.403 -4.455 4.773 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -17.967 -8.824 2.913 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -19.200 -6.430 6.259 1.00 0.00 H new ATOM 0 HZ PHE A 12 -18.480 -8.613 5.330 1.00 0.00 H new HETATM 215 N NH2 A 13 -19.748 -2.431 -0.108 1.00 0.00 N TER 218 NH2 A 13