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 Set 1.1: A 6 LYS NZ :NH3+ -176:sc= 1.69 (180deg=0.143) USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0.914 USER MOD Single : A 1 GLU N :NH3+ -109:sc= 0.0786 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc=-0.00824 X(o=-0.0082,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.054 -2.292 8.251 1.00 1.00 N ATOM 2 CA GLU A 1 -3.024 -3.222 8.794 1.00 1.00 C ATOM 3 C GLU A 1 -1.817 -2.414 9.264 1.00 1.00 C ATOM 4 O GLU A 1 -1.572 -1.310 8.779 1.00 1.00 O ATOM 5 CB GLU A 1 -2.607 -4.209 7.699 1.00 1.00 C ATOM 6 CG GLU A 1 -1.640 -5.242 8.276 1.00 1.00 C ATOM 7 CD GLU A 1 -1.262 -6.258 7.204 1.00 1.00 C ATOM 8 OE1 GLU A 1 -1.561 -6.009 6.049 1.00 1.00 O ATOM 9 OE2 GLU A 1 -0.677 -7.271 7.554 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.862 -2.249 8.904 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.643 -1.342 8.146 1.00 1.00 H new ATOM 0 H3 GLU A 1 -4.376 -2.634 7.323 1.00 1.00 H new ATOM 0 HA GLU A 1 -3.431 -3.779 9.638 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -3.486 -4.708 7.292 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -2.134 -3.674 6.875 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -0.745 -4.745 8.650 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -2.100 -5.750 9.124 1.00 1.00 H new ATOM 18 N LEU A 2 -1.070 -2.967 10.214 1.00 1.00 N ATOM 19 CA LEU A 2 0.105 -2.280 10.743 1.00 1.00 C ATOM 20 C LEU A 2 1.185 -2.163 9.673 1.00 1.00 C ATOM 21 O LEU A 2 1.829 -1.120 9.540 1.00 1.00 O ATOM 22 CB LEU A 2 0.661 -3.046 11.948 1.00 1.00 C ATOM 23 CG LEU A 2 -0.319 -2.961 13.128 1.00 1.00 C ATOM 24 CD1 LEU A 2 0.124 -3.944 14.217 1.00 1.00 C ATOM 25 CD2 LEU A 2 -0.352 -1.529 13.704 1.00 1.00 C ATOM 0 H LEU A 2 -1.254 -3.880 10.631 1.00 1.00 H new ATOM 0 HA LEU A 2 -0.194 -1.279 11.054 1.00 1.00 H new ATOM 0 HB2 LEU A 2 0.829 -4.089 11.679 1.00 1.00 H new ATOM 0 HB3 LEU A 2 1.627 -2.632 12.237 1.00 1.00 H new ATOM 0 HG LEU A 2 -1.320 -3.216 12.779 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -0.567 -3.890 15.059 1.00 1.00 H new ATOM 0 HD12 LEU A 2 0.126 -4.957 13.814 1.00 1.00 H new ATOM 0 HD13 LEU A 2 1.128 -3.685 14.554 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -1.052 -1.489 14.539 1.00 1.00 H new ATOM 0 HD22 LEU A 2 0.644 -1.254 14.051 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -0.671 -0.832 12.929 1.00 1.00 H new ATOM 37 N TYR A 3 1.380 -3.234 8.908 1.00 1.00 N ATOM 38 CA TYR A 3 2.384 -3.238 7.845 1.00 1.00 C ATOM 39 C TYR A 3 1.770 -2.761 6.532 1.00 1.00 C ATOM 40 O TYR A 3 1.300 -3.565 5.727 1.00 1.00 O ATOM 41 CB TYR A 3 2.939 -4.653 7.662 1.00 1.00 C ATOM 42 CG TYR A 3 3.657 -5.076 8.923 1.00 1.00 C ATOM 43 CD1 TYR A 3 2.935 -5.638 9.983 1.00 1.00 C ATOM 44 CD2 TYR A 3 5.043 -4.908 9.030 1.00 1.00 C ATOM 45 CE1 TYR A 3 3.599 -6.030 11.150 1.00 1.00 C ATOM 46 CE2 TYR A 3 5.706 -5.300 10.199 1.00 1.00 C ATOM 47 CZ TYR A 3 4.984 -5.862 11.259 1.00 1.00 C ATOM 48 OH TYR A 3 5.639 -6.249 12.411 1.00 1.00 O ATOM 0 H TYR A 3 0.860 -4.106 9.002 1.00 1.00 H new ATOM 0 HA TYR A 3 3.191 -2.561 8.126 1.00 1.00 H new ATOM 0 HB2 TYR A 3 2.129 -5.348 7.441 1.00 1.00 H new ATOM 0 HB3 TYR A 3 3.623 -4.681 6.814 1.00 1.00 H new ATOM 0 HD1 TYR A 3 1.866 -5.769 9.900 1.00 1.00 H new ATOM 0 HD2 TYR A 3 5.600 -4.476 8.212 1.00 1.00 H new ATOM 0 HE1 TYR A 3 3.042 -6.463 11.968 1.00 1.00 H new ATOM 0 HE2 TYR A 3 6.775 -5.169 10.283 1.00 1.00 H new ATOM 0 HH TYR A 3 6.597 -6.064 12.321 1.00 1.00 H new ATOM 58 N GLU A 4 1.774 -1.444 6.326 1.00 1.00 N ATOM 59 CA GLU A 4 1.211 -0.857 5.108 1.00 1.00 C ATOM 60 C GLU A 4 2.319 -0.537 4.107 1.00 1.00 C ATOM 61 O GLU A 4 3.111 0.380 4.319 1.00 1.00 O ATOM 62 CB GLU A 4 0.454 0.427 5.461 1.00 1.00 C ATOM 63 CG GLU A 4 -0.201 1.004 4.204 1.00 1.00 C ATOM 64 CD GLU A 4 -1.021 2.238 4.565 1.00 1.00 C ATOM 65 OE1 GLU A 4 -1.278 2.430 5.743 1.00 1.00 O ATOM 66 OE2 GLU A 4 -1.379 2.973 3.660 1.00 1.00 O ATOM 0 H GLU A 4 2.159 -0.765 6.983 1.00 1.00 H new ATOM 0 HA GLU A 4 0.527 -1.576 4.656 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -0.305 0.217 6.214 1.00 1.00 H new ATOM 0 HB3 GLU A 4 1.139 1.157 5.893 1.00 1.00 H new ATOM 0 HG2 GLU A 4 0.564 1.266 3.473 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -0.842 0.254 3.740 1.00 1.00 H new ATOM 73 N ASN A 5 2.363 -1.293 3.011 1.00 1.00 N ATOM 74 CA ASN A 5 3.372 -1.079 1.974 1.00 1.00 C ATOM 75 C ASN A 5 2.767 -0.255 0.831 1.00 1.00 C ATOM 76 O ASN A 5 1.588 -0.388 0.521 1.00 1.00 O ATOM 77 CB ASN A 5 3.878 -2.430 1.464 1.00 1.00 C ATOM 78 CG ASN A 5 4.322 -3.291 2.642 1.00 1.00 C ATOM 79 OD1 ASN A 5 5.209 -2.898 3.400 1.00 1.00 O ATOM 80 ND2 ASN A 5 3.754 -4.449 2.843 1.00 1.00 N ATOM 0 H ASN A 5 1.715 -2.056 2.818 1.00 1.00 H new ATOM 0 HA ASN A 5 4.216 -0.528 2.388 1.00 1.00 H new ATOM 0 HB2 ASN A 5 3.090 -2.937 0.907 1.00 1.00 H new ATOM 0 HB3 ASN A 5 4.710 -2.281 0.776 1.00 1.00 H new ATOM 0 HD21 ASN A 5 4.045 -5.030 3.629 1.00 1.00 H new ATOM 0 HD22 ASN A 5 3.019 -4.773 2.214 1.00 1.00 H new ATOM 87 N LYS A 6 3.577 0.617 0.238 1.00 1.00 N ATOM 88 CA LYS A 6 3.116 1.499 -0.841 1.00 1.00 C ATOM 89 C LYS A 6 3.058 0.854 -2.254 1.00 1.00 C ATOM 90 O LYS A 6 2.507 1.474 -3.155 1.00 1.00 O ATOM 91 CB LYS A 6 4.035 2.735 -0.888 1.00 1.00 C ATOM 92 CG LYS A 6 3.270 3.963 -1.425 1.00 1.00 C ATOM 93 CD LYS A 6 2.526 4.668 -0.280 1.00 1.00 C ATOM 94 CE LYS A 6 1.919 5.971 -0.796 1.00 1.00 C ATOM 95 NZ LYS A 6 1.051 6.567 0.260 1.00 1.00 N ATOM 0 H LYS A 6 4.560 0.735 0.484 1.00 1.00 H new ATOM 0 HA LYS A 6 2.084 1.752 -0.599 1.00 1.00 H new ATOM 0 HB2 LYS A 6 4.419 2.947 0.110 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.896 2.530 -1.524 1.00 1.00 H new ATOM 0 HG2 LYS A 6 3.966 4.656 -1.897 1.00 1.00 H new ATOM 0 HG3 LYS A 6 2.561 3.652 -2.192 1.00 1.00 H new ATOM 0 HD2 LYS A 6 1.743 4.020 0.113 1.00 1.00 H new ATOM 0 HD3 LYS A 6 3.212 4.874 0.542 1.00 1.00 H new ATOM 0 HE2 LYS A 6 2.710 6.670 -1.069 1.00 1.00 H new ATOM 0 HE3 LYS A 6 1.336 5.781 -1.697 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 0.584 7.418 -0.114 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 0.330 5.875 0.548 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 1.633 6.824 1.083 1.00 1.00 H new ATOM 109 N PRO A 7 3.589 -0.332 -2.495 1.00 1.00 N ATOM 110 CA PRO A 7 3.564 -0.985 -3.827 1.00 1.00 C ATOM 111 C PRO A 7 2.483 -2.048 -3.877 1.00 1.00 C ATOM 112 O PRO A 7 2.220 -2.661 -4.912 1.00 1.00 O ATOM 113 CB PRO A 7 4.932 -1.607 -3.877 1.00 1.00 C ATOM 114 CG PRO A 7 5.146 -2.103 -2.479 1.00 1.00 C ATOM 115 CD PRO A 7 4.258 -1.224 -1.567 1.00 1.00 C ATOM 0 HA PRO A 7 3.350 -0.312 -4.657 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.976 -2.420 -4.602 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.692 -0.881 -4.165 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.871 -3.154 -2.393 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.195 -2.023 -2.194 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.544 -1.825 -1.004 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.854 -0.672 -0.840 1.00 1.00 H new ATOM 123 N ARG A 8 1.817 -2.194 -2.736 1.00 1.00 N ATOM 124 CA ARG A 8 0.695 -3.107 -2.588 1.00 1.00 C ATOM 125 C ARG A 8 -0.535 -2.218 -2.537 1.00 1.00 C ATOM 126 O ARG A 8 -1.610 -2.557 -3.032 1.00 1.00 O ATOM 127 CB ARG A 8 0.858 -3.949 -1.286 1.00 1.00 C ATOM 128 CG ARG A 8 -0.127 -3.505 -0.185 1.00 1.00 C ATOM 129 CD ARG A 8 0.138 -4.291 1.098 1.00 1.00 C ATOM 130 NE ARG A 8 -0.840 -3.929 2.118 1.00 1.00 N ATOM 131 CZ ARG A 8 -0.845 -4.523 3.308 1.00 1.00 C ATOM 132 NH1 ARG A 8 0.038 -5.443 3.583 1.00 1.00 N ATOM 133 NH2 ARG A 8 -1.733 -4.181 4.202 1.00 1.00 N ATOM 0 H ARG A 8 2.044 -1.679 -1.885 1.00 1.00 H new ATOM 0 HA ARG A 8 0.624 -3.825 -3.405 1.00 1.00 H new ATOM 0 HB2 ARG A 8 0.697 -5.003 -1.513 1.00 1.00 H new ATOM 0 HB3 ARG A 8 1.880 -3.854 -0.918 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -0.018 -2.437 0.003 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -1.153 -3.667 -0.516 1.00 1.00 H new ATOM 0 HD2 ARG A 8 0.085 -5.361 0.896 1.00 1.00 H new ATOM 0 HD3 ARG A 8 1.145 -4.084 1.459 1.00 1.00 H new ATOM 0 HE ARG A 8 -1.532 -3.208 1.915 1.00 1.00 H new ATOM 0 HH11 ARG A 8 0.733 -5.707 2.885 1.00 1.00 H new ATOM 0 HH12 ARG A 8 0.033 -5.898 4.496 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -2.421 -3.459 3.987 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -1.738 -4.635 5.115 1.00 1.00 H new ATOM 147 N ARG A 9 -0.319 -1.050 -1.919 1.00 1.00 N ATOM 148 CA ARG A 9 -1.348 -0.031 -1.759 1.00 1.00 C ATOM 149 C ARG A 9 -0.933 1.304 -2.429 1.00 1.00 C ATOM 150 O ARG A 9 -1.119 2.378 -1.857 1.00 1.00 O ATOM 151 CB ARG A 9 -1.587 0.155 -0.247 1.00 1.00 C ATOM 152 CG ARG A 9 -2.767 -0.712 0.217 1.00 1.00 C ATOM 153 CD ARG A 9 -2.816 -0.734 1.746 1.00 1.00 C ATOM 154 NE ARG A 9 -3.862 -1.641 2.205 1.00 1.00 N ATOM 155 CZ ARG A 9 -5.148 -1.358 2.023 1.00 1.00 C ATOM 156 NH1 ARG A 9 -5.494 -0.253 1.422 1.00 1.00 N ATOM 157 NH2 ARG A 9 -6.065 -2.188 2.441 1.00 1.00 N ATOM 0 H ARG A 9 0.581 -0.790 -1.516 1.00 1.00 H new ATOM 0 HA ARG A 9 -2.267 -0.348 -2.251 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -0.688 -0.116 0.306 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -1.790 1.204 -0.030 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -3.701 -0.316 -0.181 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -2.660 -1.726 -0.168 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -1.851 -1.050 2.143 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -3.004 0.270 2.125 1.00 1.00 H new ATOM 0 HE ARG A 9 -3.602 -2.508 2.674 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -4.778 0.394 1.092 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -6.481 -0.036 1.282 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -5.795 -3.054 2.907 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -7.052 -1.971 2.301 1.00 1.00 H new ATOM 171 N PRO A 10 -0.375 1.260 -3.617 1.00 1.00 N ATOM 172 CA PRO A 10 0.068 2.482 -4.353 1.00 1.00 C ATOM 173 C PRO A 10 -1.120 3.331 -4.811 1.00 1.00 C ATOM 174 O PRO A 10 -2.242 2.833 -4.915 1.00 1.00 O ATOM 175 CB PRO A 10 0.860 1.923 -5.551 1.00 1.00 C ATOM 176 CG PRO A 10 0.298 0.558 -5.767 1.00 1.00 C ATOM 177 CD PRO A 10 -0.105 0.049 -4.385 1.00 1.00 C ATOM 0 HA PRO A 10 0.664 3.149 -3.730 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.735 2.548 -6.435 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.928 1.883 -5.337 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.561 0.591 -6.437 1.00 1.00 H new ATOM 0 HG3 PRO A 10 1.036 -0.100 -6.226 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -0.985 -0.592 -4.439 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.691 -0.540 -3.931 1.00 1.00 H new ATOM 185 N TYR A 11 -0.871 4.608 -5.081 1.00 1.00 N ATOM 186 CA TYR A 11 -1.939 5.501 -5.522 1.00 1.00 C ATOM 187 C TYR A 11 -2.557 4.997 -6.822 1.00 1.00 C ATOM 188 O TYR A 11 -3.612 5.472 -7.241 1.00 1.00 O ATOM 189 CB TYR A 11 -1.397 6.916 -5.736 1.00 1.00 C ATOM 190 CG TYR A 11 -0.855 7.458 -4.435 1.00 1.00 C ATOM 191 CD1 TYR A 11 -1.736 7.928 -3.453 1.00 1.00 C ATOM 192 CD2 TYR A 11 0.528 7.495 -4.211 1.00 1.00 C ATOM 193 CE1 TYR A 11 -1.236 8.433 -2.247 1.00 1.00 C ATOM 194 CE2 TYR A 11 1.027 8.002 -3.005 1.00 1.00 C ATOM 195 CZ TYR A 11 0.146 8.470 -2.023 1.00 1.00 C ATOM 196 OH TYR A 11 0.639 8.969 -0.835 1.00 1.00 O ATOM 0 H TYR A 11 0.048 5.045 -5.004 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.704 5.520 -4.746 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -0.611 6.904 -6.491 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.188 7.566 -6.110 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -2.802 7.901 -3.626 1.00 1.00 H new ATOM 0 HD2 TYR A 11 1.208 7.133 -4.968 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -1.916 8.794 -1.489 1.00 1.00 H new ATOM 0 HE2 TYR A 11 2.093 8.032 -2.832 1.00 1.00 H new ATOM 0 HH TYR A 11 1.618 8.922 -0.841 1.00 1.00 H new ATOM 206 N ILE A 12 -1.899 4.030 -7.451 1.00 1.00 N ATOM 207 CA ILE A 12 -2.401 3.469 -8.699 1.00 1.00 C ATOM 208 C ILE A 12 -3.743 2.786 -8.460 1.00 1.00 C ATOM 209 O ILE A 12 -4.681 2.939 -9.243 1.00 1.00 O ATOM 210 CB ILE A 12 -1.393 2.462 -9.262 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.129 3.206 -9.701 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.000 1.742 -10.470 1.00 1.00 C ATOM 213 CD1 ILE A 12 0.980 2.195 -10.001 1.00 1.00 C ATOM 0 H ILE A 12 -1.025 3.621 -7.121 1.00 1.00 H new ATOM 0 HA ILE A 12 -2.538 4.274 -9.421 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.145 1.731 -8.493 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.337 3.807 -10.586 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.192 3.893 -8.918 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -1.280 1.027 -10.867 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -2.903 1.215 -10.163 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.250 2.471 -11.241 1.00 1.00 H new ATOM 0 HD11 ILE A 12 1.880 2.724 -10.314 1.00 1.00 H new ATOM 0 HD12 ILE A 12 1.194 1.613 -9.105 1.00 1.00 H new ATOM 0 HD13 ILE A 12 0.657 1.526 -10.799 1.00 1.00 H new ATOM 225 N LEU A 13 -3.828 2.031 -7.370 1.00 1.00 N ATOM 226 CA LEU A 13 -5.058 1.327 -7.030 1.00 1.00 C ATOM 227 C LEU A 13 -6.057 2.284 -6.386 1.00 1.00 C ATOM 228 O LEU A 13 -7.104 2.498 -6.973 1.00 1.00 O ATOM 229 CB LEU A 13 -4.753 0.182 -6.062 1.00 1.00 C ATOM 230 CG LEU A 13 -3.730 -0.777 -6.686 1.00 1.00 C ATOM 231 CD1 LEU A 13 -3.403 -1.886 -5.682 1.00 1.00 C ATOM 232 CD2 LEU A 13 -4.302 -1.397 -7.976 1.00 1.00 C ATOM 233 OXT LEU A 13 -5.760 2.787 -5.315 1.00 1.00 O ATOM 0 H LEU A 13 -3.063 1.891 -6.710 1.00 1.00 H new ATOM 0 HA LEU A 13 -5.491 0.924 -7.945 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -4.365 0.581 -5.125 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -5.670 -0.357 -5.823 1.00 1.00 H new ATOM 0 HG LEU A 13 -2.823 -0.225 -6.934 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -2.677 -2.571 -6.120 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -2.986 -1.445 -4.776 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -4.313 -2.432 -5.434 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -3.568 -2.076 -8.410 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -5.212 -1.949 -7.742 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -4.531 -0.606 -8.690 1.00 1.00 H new TER 245 LEU A 13