USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 124 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 1 GLU N :NH3+ 149:sc= -1.72! (180deg=-3.83!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.641! C(o=-0.64!,f=-7.2!) USER MOD Single : A 6 LYS NZ :NH3+ -152:sc= -0.0915 (180deg=-0.812) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.064 -12.483 8.120 1.00 1.00 N ATOM 2 CA GLU A 1 -4.632 -11.258 8.850 1.00 1.00 C ATOM 3 C GLU A 1 -5.238 -10.031 8.180 1.00 1.00 C ATOM 4 O GLU A 1 -5.617 -10.073 7.009 1.00 1.00 O ATOM 5 CB GLU A 1 -3.103 -11.165 8.849 1.00 1.00 C ATOM 6 CG GLU A 1 -2.569 -11.286 7.418 1.00 1.00 C ATOM 7 CD GLU A 1 -2.673 -12.731 6.940 1.00 1.00 C ATOM 8 OE1 GLU A 1 -2.542 -13.618 7.767 1.00 1.00 O ATOM 9 OE2 GLU A 1 -2.880 -12.927 5.754 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.320 -13.207 8.186 1.00 1.00 H new ATOM 0 H2 GLU A 1 -5.941 -12.848 8.543 1.00 1.00 H new ATOM 0 H3 GLU A 1 -5.232 -12.250 7.120 1.00 1.00 H new ATOM 0 HA GLU A 1 -4.977 -11.307 9.883 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -2.788 -10.216 9.284 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -2.682 -11.956 9.470 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -3.136 -10.633 6.754 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -1.531 -10.956 7.380 1.00 1.00 H new ATOM 18 N LEU A 2 -5.327 -8.938 8.930 1.00 1.00 N ATOM 19 CA LEU A 2 -5.893 -7.700 8.405 1.00 1.00 C ATOM 20 C LEU A 2 -4.946 -7.066 7.390 1.00 1.00 C ATOM 21 O LEU A 2 -3.726 -7.154 7.522 1.00 1.00 O ATOM 22 CB LEU A 2 -6.138 -6.714 9.550 1.00 1.00 C ATOM 23 CG LEU A 2 -7.038 -7.348 10.618 1.00 1.00 C ATOM 24 CD1 LEU A 2 -7.206 -6.354 11.771 1.00 1.00 C ATOM 25 CD2 LEU A 2 -8.416 -7.680 10.024 1.00 1.00 C ATOM 0 H LEU A 2 -5.016 -8.883 9.900 1.00 1.00 H new ATOM 0 HA LEU A 2 -6.837 -7.935 7.913 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -5.187 -6.420 9.995 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -6.604 -5.807 9.164 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.581 -8.270 10.977 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -7.844 -6.792 12.539 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -6.230 -6.124 12.198 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.664 -5.438 11.398 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -9.045 -8.129 10.793 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -8.885 -6.766 9.660 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -8.297 -8.381 9.197 1.00 1.00 H new ATOM 37 N TYR A 3 -5.523 -6.419 6.382 1.00 1.00 N ATOM 38 CA TYR A 3 -4.730 -5.767 5.346 1.00 1.00 C ATOM 39 C TYR A 3 -4.197 -4.423 5.832 1.00 1.00 C ATOM 40 O TYR A 3 -4.928 -3.629 6.424 1.00 1.00 O ATOM 41 CB TYR A 3 -5.591 -5.555 4.100 1.00 1.00 C ATOM 42 CG TYR A 3 -6.725 -4.613 4.425 1.00 1.00 C ATOM 43 CD1 TYR A 3 -7.927 -5.118 4.928 1.00 1.00 C ATOM 44 CD2 TYR A 3 -6.573 -3.235 4.220 1.00 1.00 C ATOM 45 CE1 TYR A 3 -8.983 -4.247 5.227 1.00 1.00 C ATOM 46 CE2 TYR A 3 -7.626 -2.362 4.520 1.00 1.00 C ATOM 47 CZ TYR A 3 -8.833 -2.868 5.021 1.00 1.00 C ATOM 48 OH TYR A 3 -9.872 -2.009 5.318 1.00 1.00 O ATOM 0 H TYR A 3 -6.532 -6.332 6.261 1.00 1.00 H new ATOM 0 HA TYR A 3 -3.882 -6.408 5.106 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -4.985 -5.146 3.292 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -5.986 -6.509 3.751 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -8.042 -6.180 5.086 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -5.644 -2.846 3.831 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -9.912 -4.637 5.616 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -7.508 -1.300 4.365 1.00 1.00 H new ATOM 0 HH TYR A 3 -9.603 -1.088 5.118 1.00 1.00 H new ATOM 58 N GLU A 4 -2.918 -4.170 5.562 1.00 1.00 N ATOM 59 CA GLU A 4 -2.290 -2.914 5.961 1.00 1.00 C ATOM 60 C GLU A 4 -2.605 -1.816 4.947 1.00 1.00 C ATOM 61 O GLU A 4 -2.919 -2.096 3.790 1.00 1.00 O ATOM 62 CB GLU A 4 -0.768 -3.081 6.078 1.00 1.00 C ATOM 63 CG GLU A 4 -0.218 -3.836 4.861 1.00 1.00 C ATOM 64 CD GLU A 4 -0.441 -5.340 5.015 1.00 1.00 C ATOM 65 OE1 GLU A 4 -0.395 -5.815 6.138 1.00 1.00 O ATOM 66 OE2 GLU A 4 -0.650 -5.994 4.007 1.00 1.00 O ATOM 0 H GLU A 4 -2.299 -4.815 5.071 1.00 1.00 H new ATOM 0 HA GLU A 4 -2.691 -2.631 6.934 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -0.293 -2.103 6.152 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -0.524 -3.624 6.991 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -0.708 -3.481 3.954 1.00 1.00 H new ATOM 0 HG3 GLU A 4 0.847 -3.630 4.749 1.00 1.00 H new ATOM 73 N ASN A 5 -2.513 -0.569 5.395 1.00 1.00 N ATOM 74 CA ASN A 5 -2.785 0.571 4.525 1.00 1.00 C ATOM 75 C ASN A 5 -1.647 0.746 3.523 1.00 1.00 C ATOM 76 O ASN A 5 -0.725 -0.070 3.473 1.00 1.00 O ATOM 77 CB ASN A 5 -2.931 1.842 5.367 1.00 1.00 C ATOM 78 CG ASN A 5 -3.624 2.934 4.557 1.00 1.00 C ATOM 79 OD1 ASN A 5 -4.020 2.702 3.415 1.00 1.00 O ATOM 80 ND2 ASN A 5 -3.803 4.114 5.085 1.00 1.00 N ATOM 0 H ASN A 5 -2.254 -0.322 6.350 1.00 1.00 H new ATOM 0 HA ASN A 5 -3.713 0.390 3.982 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -3.506 1.626 6.267 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -1.949 2.187 5.691 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -4.272 4.846 4.551 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -3.474 4.304 6.032 1.00 1.00 H new ATOM 87 N LYS A 6 -1.712 1.806 2.726 1.00 1.00 N ATOM 88 CA LYS A 6 -0.669 2.059 1.739 1.00 1.00 C ATOM 89 C LYS A 6 0.708 1.958 2.392 1.00 1.00 C ATOM 90 O LYS A 6 0.845 2.245 3.581 1.00 1.00 O ATOM 91 CB LYS A 6 -0.808 3.469 1.160 1.00 1.00 C ATOM 92 CG LYS A 6 -2.068 3.564 0.294 1.00 1.00 C ATOM 93 CD LYS A 6 -2.378 5.036 0.014 1.00 1.00 C ATOM 94 CE LYS A 6 -3.437 5.131 -1.085 1.00 1.00 C ATOM 95 NZ LYS A 6 -2.872 4.617 -2.365 1.00 1.00 N ATOM 0 H LYS A 6 -2.464 2.495 2.742 1.00 1.00 H new ATOM 0 HA LYS A 6 -0.773 1.316 0.948 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.858 4.199 1.968 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.071 3.713 0.564 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -1.921 3.027 -0.643 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -2.909 3.093 0.803 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -2.735 5.523 0.921 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -1.472 5.558 -0.293 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -4.319 4.554 -0.806 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -3.759 6.165 -1.206 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -3.345 5.083 -3.165 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -1.852 4.819 -2.400 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -3.024 3.590 -2.424 1.00 1.00 H new ATOM 109 N PRO A 7 1.734 1.609 1.651 1.00 1.00 N ATOM 110 CA PRO A 7 3.108 1.541 2.194 1.00 1.00 C ATOM 111 C PRO A 7 3.774 2.896 2.005 1.00 1.00 C ATOM 112 O PRO A 7 3.299 3.901 2.535 1.00 1.00 O ATOM 113 CB PRO A 7 3.738 0.472 1.314 1.00 1.00 C ATOM 114 CG PRO A 7 3.187 0.791 -0.032 1.00 1.00 C ATOM 115 CD PRO A 7 1.732 1.237 0.218 1.00 1.00 C ATOM 0 HA PRO A 7 3.185 1.309 3.256 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.827 0.525 1.329 1.00 1.00 H new ATOM 0 HB3 PRO A 7 3.463 -0.532 1.637 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.763 1.580 -0.515 1.00 1.00 H new ATOM 0 HG3 PRO A 7 3.224 -0.078 -0.688 1.00 1.00 H new ATOM 0 HD2 PRO A 7 1.454 2.079 -0.416 1.00 1.00 H new ATOM 0 HD3 PRO A 7 1.024 0.435 0.011 1.00 1.00 H new ATOM 123 N ARG A 8 4.837 2.939 1.212 1.00 1.00 N ATOM 124 CA ARG A 8 5.503 4.198 0.927 1.00 1.00 C ATOM 125 C ARG A 8 4.788 4.880 -0.231 1.00 1.00 C ATOM 126 O ARG A 8 3.602 5.197 -0.148 1.00 1.00 O ATOM 127 CB ARG A 8 6.978 3.945 0.577 1.00 1.00 C ATOM 128 CG ARG A 8 7.786 3.600 1.840 1.00 1.00 C ATOM 129 CD ARG A 8 8.250 4.885 2.537 1.00 1.00 C ATOM 130 NE ARG A 8 9.123 4.561 3.660 1.00 1.00 N ATOM 131 CZ ARG A 8 9.324 5.424 4.650 1.00 1.00 C ATOM 132 NH1 ARG A 8 8.712 6.577 4.644 1.00 1.00 N ATOM 133 NH2 ARG A 8 10.124 5.108 5.631 1.00 1.00 N ATOM 0 H ARG A 8 5.251 2.124 0.760 1.00 1.00 H new ATOM 0 HA ARG A 8 5.468 4.844 1.804 1.00 1.00 H new ATOM 0 HB2 ARG A 8 7.051 3.129 -0.142 1.00 1.00 H new ATOM 0 HB3 ARG A 8 7.400 4.829 0.099 1.00 1.00 H new ATOM 0 HG2 ARG A 8 7.175 3.008 2.521 1.00 1.00 H new ATOM 0 HG3 ARG A 8 8.649 2.990 1.574 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.779 5.522 1.828 1.00 1.00 H new ATOM 0 HD3 ARG A 8 7.386 5.449 2.889 1.00 1.00 H new ATOM 0 HE ARG A 8 9.588 3.654 3.686 1.00 1.00 H new ATOM 0 HH11 ARG A 8 8.080 6.815 3.880 1.00 1.00 H new ATOM 0 HH12 ARG A 8 8.866 7.240 5.404 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.592 4.202 5.636 1.00 1.00 H new ATOM 0 HH22 ARG A 8 10.281 5.767 6.393 1.00 1.00 H new ATOM 147 N ARG A 9 5.511 5.044 -1.330 1.00 1.00 N ATOM 148 CA ARG A 9 4.954 5.624 -2.538 1.00 1.00 C ATOM 149 C ARG A 9 4.555 4.469 -3.459 1.00 1.00 C ATOM 150 O ARG A 9 5.431 3.790 -3.992 1.00 1.00 O ATOM 151 CB ARG A 9 6.013 6.497 -3.217 1.00 1.00 C ATOM 152 CG ARG A 9 6.718 7.362 -2.165 1.00 1.00 C ATOM 153 CD ARG A 9 5.680 8.125 -1.337 1.00 1.00 C ATOM 154 NE ARG A 9 4.613 8.627 -2.198 1.00 1.00 N ATOM 155 CZ ARG A 9 3.576 9.289 -1.698 1.00 1.00 C ATOM 156 NH1 ARG A 9 3.500 9.507 -0.414 1.00 1.00 N ATOM 157 NH2 ARG A 9 2.634 9.717 -2.494 1.00 1.00 N ATOM 0 H ARG A 9 6.493 4.780 -1.407 1.00 1.00 H new ATOM 0 HA ARG A 9 4.088 6.245 -2.312 1.00 1.00 H new ATOM 0 HB2 ARG A 9 6.740 5.870 -3.733 1.00 1.00 H new ATOM 0 HB3 ARG A 9 5.547 7.131 -3.971 1.00 1.00 H new ATOM 0 HG2 ARG A 9 7.326 6.734 -1.513 1.00 1.00 H new ATOM 0 HG3 ARG A 9 7.394 8.064 -2.653 1.00 1.00 H new ATOM 0 HD2 ARG A 9 5.262 7.470 -0.573 1.00 1.00 H new ATOM 0 HD3 ARG A 9 6.158 8.955 -0.818 1.00 1.00 H new ATOM 0 HE ARG A 9 4.665 8.466 -3.204 1.00 1.00 H new ATOM 0 HH11 ARG A 9 4.237 9.169 0.205 1.00 1.00 H new ATOM 0 HH12 ARG A 9 2.704 10.015 -0.029 1.00 1.00 H new ATOM 0 HH21 ARG A 9 2.696 9.543 -3.497 1.00 1.00 H new ATOM 0 HH22 ARG A 9 1.836 10.226 -2.113 1.00 1.00 H new ATOM 171 N PRO A 10 3.283 4.184 -3.637 1.00 1.00 N ATOM 172 CA PRO A 10 2.870 3.035 -4.482 1.00 1.00 C ATOM 173 C PRO A 10 3.044 3.335 -5.968 1.00 1.00 C ATOM 174 O PRO A 10 2.997 4.492 -6.385 1.00 1.00 O ATOM 175 CB PRO A 10 1.400 2.824 -4.099 1.00 1.00 C ATOM 176 CG PRO A 10 0.913 4.184 -3.721 1.00 1.00 C ATOM 177 CD PRO A 10 2.111 4.910 -3.093 1.00 1.00 C ATOM 0 HA PRO A 10 3.476 2.144 -4.316 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.828 2.415 -4.932 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.303 2.123 -3.270 1.00 1.00 H new ATOM 0 HG2 PRO A 10 0.546 4.723 -4.595 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.084 4.118 -3.016 1.00 1.00 H new ATOM 0 HD2 PRO A 10 2.130 5.965 -3.368 1.00 1.00 H new ATOM 0 HD3 PRO A 10 2.081 4.865 -2.004 1.00 1.00 H new ATOM 185 N TYR A 11 3.255 2.289 -6.759 1.00 1.00 N ATOM 186 CA TYR A 11 3.444 2.462 -8.192 1.00 1.00 C ATOM 187 C TYR A 11 2.349 3.352 -8.767 1.00 1.00 C ATOM 188 O TYR A 11 2.497 4.574 -8.824 1.00 1.00 O ATOM 189 CB TYR A 11 3.422 1.099 -8.887 1.00 1.00 C ATOM 190 CG TYR A 11 4.585 0.268 -8.396 1.00 1.00 C ATOM 191 CD1 TYR A 11 5.868 0.490 -8.909 1.00 1.00 C ATOM 192 CD2 TYR A 11 4.380 -0.721 -7.422 1.00 1.00 C ATOM 193 CE1 TYR A 11 6.946 -0.275 -8.452 1.00 1.00 C ATOM 194 CE2 TYR A 11 5.460 -1.486 -6.965 1.00 1.00 C ATOM 195 CZ TYR A 11 6.743 -1.261 -7.481 1.00 1.00 C ATOM 196 OH TYR A 11 7.810 -2.015 -7.034 1.00 1.00 O ATOM 0 H TYR A 11 3.299 1.323 -6.436 1.00 1.00 H new ATOM 0 HA TYR A 11 4.409 2.938 -8.363 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.482 0.588 -8.680 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.483 1.228 -9.968 1.00 1.00 H new ATOM 0 HD1 TYR A 11 6.026 1.252 -9.658 1.00 1.00 H new ATOM 0 HD2 TYR A 11 3.390 -0.892 -7.025 1.00 1.00 H new ATOM 0 HE1 TYR A 11 7.936 -0.104 -8.849 1.00 1.00 H new ATOM 0 HE2 TYR A 11 5.304 -2.248 -6.216 1.00 1.00 H new ATOM 0 HH TYR A 11 7.499 -2.654 -6.360 1.00 1.00 H new ATOM 206 N ILE A 12 1.249 2.740 -9.190 1.00 1.00 N ATOM 207 CA ILE A 12 0.135 3.495 -9.757 1.00 1.00 C ATOM 208 C ILE A 12 0.647 4.589 -10.693 1.00 1.00 C ATOM 209 O ILE A 12 0.609 5.774 -10.359 1.00 1.00 O ATOM 210 CB ILE A 12 -0.692 4.126 -8.630 1.00 1.00 C ATOM 211 CG1 ILE A 12 -1.094 3.049 -7.609 1.00 1.00 C ATOM 212 CG2 ILE A 12 -1.949 4.780 -9.211 1.00 1.00 C ATOM 213 CD1 ILE A 12 -1.799 1.877 -8.307 1.00 1.00 C ATOM 0 H ILE A 12 1.104 1.731 -9.152 1.00 1.00 H new ATOM 0 HA ILE A 12 -0.491 2.811 -10.329 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.090 4.885 -8.131 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.209 2.688 -7.086 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -1.754 3.482 -6.857 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -2.532 5.226 -8.406 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -1.661 5.554 -9.922 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.550 4.026 -9.719 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -2.075 1.126 -7.567 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -2.696 2.239 -8.809 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -1.127 1.433 -9.041 1.00 1.00 H new ATOM 225 N LEU A 13 1.130 4.185 -11.864 1.00 1.00 N ATOM 226 CA LEU A 13 1.648 5.143 -12.839 1.00 1.00 C ATOM 227 C LEU A 13 0.503 5.696 -13.687 1.00 1.00 C ATOM 228 O LEU A 13 -0.564 5.104 -13.666 1.00 1.00 O ATOM 229 CB LEU A 13 2.687 4.461 -13.746 1.00 1.00 C ATOM 230 CG LEU A 13 4.053 4.427 -13.051 1.00 1.00 C ATOM 231 CD1 LEU A 13 3.966 3.576 -11.784 1.00 1.00 C ATOM 232 CD2 LEU A 13 5.091 3.827 -14.003 1.00 1.00 C ATOM 233 OXT LEU A 13 0.710 6.707 -14.338 1.00 1.00 O ATOM 0 H LEU A 13 1.174 3.210 -12.161 1.00 1.00 H new ATOM 0 HA LEU A 13 2.126 5.965 -12.306 1.00 1.00 H new ATOM 0 HB2 LEU A 13 2.365 3.447 -13.982 1.00 1.00 H new ATOM 0 HB3 LEU A 13 2.765 4.999 -14.691 1.00 1.00 H new ATOM 0 HG LEU A 13 4.348 5.441 -12.781 1.00 1.00 H new ATOM 0 HD11 LEU A 13 4.939 3.554 -11.293 1.00 1.00 H new ATOM 0 HD12 LEU A 13 3.227 4.005 -11.107 1.00 1.00 H new ATOM 0 HD13 LEU A 13 3.670 2.561 -12.047 1.00 1.00 H new ATOM 0 HD21 LEU A 13 6.064 3.801 -13.512 1.00 1.00 H new ATOM 0 HD22 LEU A 13 4.794 2.814 -14.273 1.00 1.00 H new ATOM 0 HD23 LEU A 13 5.155 4.438 -14.903 1.00 1.00 H new TER 245 LEU A 13