USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0.0352 K(o=0.035,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -17.243 -0.464 -14.560 1.00 0.00 N ATOM 2 CA GLU A 1 -15.783 -0.510 -14.326 1.00 0.00 C ATOM 3 C GLU A 1 -15.459 0.277 -13.027 1.00 0.00 C ATOM 4 O GLU A 1 -15.549 1.510 -12.997 1.00 0.00 O ATOM 5 CB GLU A 1 -15.040 0.024 -15.581 1.00 0.00 C ATOM 6 CG GLU A 1 -13.505 -0.156 -15.544 1.00 0.00 C ATOM 7 CD GLU A 1 -12.810 0.390 -16.792 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.687 -0.354 -17.790 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.381 1.565 -16.780 1.00 0.00 O ATOM 0 H1 GLU A 1 -17.472 -0.988 -15.428 1.00 0.00 H new ATOM 0 H2 GLU A 1 -17.738 -0.896 -13.754 1.00 0.00 H new ATOM 0 H3 GLU A 1 -17.547 0.525 -14.663 1.00 0.00 H new ATOM 0 HA GLU A 1 -15.435 -1.532 -14.176 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.431 -0.484 -16.462 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.266 1.084 -15.697 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -13.107 0.348 -14.663 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -13.271 -1.215 -15.439 1.00 0.00 H new ATOM 17 N LEU A 2 -15.044 -0.448 -11.970 1.00 0.00 N ATOM 18 CA LEU A 2 -14.549 0.172 -10.712 1.00 0.00 C ATOM 19 C LEU A 2 -13.007 0.341 -10.814 1.00 0.00 C ATOM 20 O LEU A 2 -12.252 -0.627 -10.666 1.00 0.00 O ATOM 21 CB LEU A 2 -14.991 -0.690 -9.492 1.00 0.00 C ATOM 22 CG LEU A 2 -14.616 -0.146 -8.082 1.00 0.00 C ATOM 23 CD1 LEU A 2 -15.332 1.172 -7.722 1.00 0.00 C ATOM 24 CD2 LEU A 2 -14.883 -1.204 -6.995 1.00 0.00 C ATOM 0 H LEU A 2 -15.040 -1.468 -11.957 1.00 0.00 H new ATOM 0 HA LEU A 2 -14.980 1.162 -10.565 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -16.074 -0.810 -9.534 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -14.556 -1.683 -9.601 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.549 0.075 -8.123 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -15.024 1.493 -6.727 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.068 1.940 -8.449 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -16.411 1.015 -7.735 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.613 -0.800 -6.019 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -15.940 -1.470 -6.998 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.285 -2.093 -7.197 1.00 0.00 H new ATOM 36 N LEU A 3 -12.559 1.588 -11.046 1.00 0.00 N ATOM 37 CA LEU A 3 -11.117 1.946 -11.022 1.00 0.00 C ATOM 38 C LEU A 3 -10.637 2.169 -9.558 1.00 0.00 C ATOM 39 O LEU A 3 -11.243 2.924 -8.791 1.00 0.00 O ATOM 40 CB LEU A 3 -10.769 3.086 -12.029 1.00 0.00 C ATOM 41 CG LEU A 3 -11.296 4.551 -11.921 1.00 0.00 C ATOM 42 CD1 LEU A 3 -12.830 4.686 -11.893 1.00 0.00 C ATOM 43 CD2 LEU A 3 -10.643 5.393 -10.807 1.00 0.00 C ATOM 0 H LEU A 3 -13.175 2.374 -11.254 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.533 1.104 -11.393 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.681 3.156 -12.041 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.076 2.726 -13.011 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.965 4.980 -12.867 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.101 5.739 -11.817 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.249 4.269 -12.809 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.227 4.146 -11.034 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -11.072 6.395 -10.809 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.825 4.922 -9.841 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.569 5.458 -10.982 1.00 0.00 H new ATOM 55 N GLU A 4 -9.566 1.453 -9.179 1.00 0.00 N ATOM 56 CA GLU A 4 -8.978 1.510 -7.811 1.00 0.00 C ATOM 57 C GLU A 4 -7.471 1.865 -7.939 1.00 0.00 C ATOM 58 O GLU A 4 -7.087 2.976 -7.557 1.00 0.00 O ATOM 59 CB GLU A 4 -9.255 0.218 -6.986 1.00 0.00 C ATOM 60 CG GLU A 4 -10.745 -0.083 -6.709 1.00 0.00 C ATOM 61 CD GLU A 4 -10.970 -1.278 -5.781 1.00 0.00 C ATOM 62 OE1 GLU A 4 -10.777 -2.432 -6.224 1.00 0.00 O ATOM 63 OE2 GLU A 4 -11.352 -1.069 -4.610 1.00 0.00 O ATOM 0 H GLU A 4 -9.076 0.815 -9.806 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.466 2.295 -7.233 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.822 -0.631 -7.516 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.734 0.298 -6.032 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.209 0.800 -6.269 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.251 -0.270 -7.656 1.00 0.00 H new ATOM 70 N LEU A 5 -6.634 0.949 -8.488 1.00 0.00 N ATOM 71 CA LEU A 5 -5.179 1.163 -8.739 1.00 0.00 C ATOM 72 C LEU A 5 -4.366 1.134 -7.412 1.00 0.00 C ATOM 73 O LEU A 5 -4.628 1.922 -6.497 1.00 0.00 O ATOM 74 CB LEU A 5 -4.890 2.371 -9.689 1.00 0.00 C ATOM 75 CG LEU A 5 -3.459 2.460 -10.301 1.00 0.00 C ATOM 76 CD1 LEU A 5 -3.491 3.038 -11.729 1.00 0.00 C ATOM 77 CD2 LEU A 5 -2.495 3.297 -9.435 1.00 0.00 C ATOM 0 H LEU A 5 -6.953 0.024 -8.775 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.806 0.315 -9.313 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.608 2.338 -10.508 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.080 3.291 -9.136 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.086 1.436 -10.333 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.477 3.086 -12.125 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.100 2.398 -12.367 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.919 4.040 -11.706 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.513 3.326 -9.908 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.881 4.312 -9.338 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.409 2.846 -8.447 1.00 0.00 H new ATOM 89 N ASP A 6 -3.368 0.232 -7.324 1.00 0.00 N ATOM 90 CA ASP A 6 -2.514 0.084 -6.115 1.00 0.00 C ATOM 91 C ASP A 6 -1.510 1.272 -6.023 1.00 0.00 C ATOM 92 O ASP A 6 -0.552 1.352 -6.801 1.00 0.00 O ATOM 93 CB ASP A 6 -1.816 -1.302 -6.165 1.00 0.00 C ATOM 94 CG ASP A 6 -1.091 -1.692 -4.869 1.00 0.00 C ATOM 95 OD1 ASP A 6 0.074 -1.279 -4.677 1.00 0.00 O ATOM 96 OD2 ASP A 6 -1.689 -2.408 -4.035 1.00 0.00 O ATOM 0 H ASP A 6 -3.128 -0.412 -8.078 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.115 0.120 -5.206 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.562 -2.063 -6.393 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.097 -1.304 -6.984 1.00 0.00 H new ATOM 101 N LYS A 7 -1.766 2.197 -5.080 1.00 0.00 N ATOM 102 CA LYS A 7 -0.946 3.434 -4.924 1.00 0.00 C ATOM 103 C LYS A 7 0.113 3.297 -3.785 1.00 0.00 C ATOM 104 O LYS A 7 0.177 4.103 -2.852 1.00 0.00 O ATOM 105 CB LYS A 7 -1.878 4.671 -4.781 1.00 0.00 C ATOM 106 CG LYS A 7 -2.704 5.007 -6.046 1.00 0.00 C ATOM 107 CD LYS A 7 -3.616 6.235 -5.880 1.00 0.00 C ATOM 108 CE LYS A 7 -4.521 6.449 -7.108 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.389 7.627 -6.928 1.00 0.00 N ATOM 0 H LYS A 7 -2.531 2.120 -4.410 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.354 3.587 -5.826 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.563 4.499 -3.951 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.271 5.538 -4.519 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.022 5.181 -6.879 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.315 4.144 -6.310 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.234 6.111 -4.991 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.004 7.123 -5.721 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.906 6.579 -7.999 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.134 5.563 -7.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.988 7.748 -7.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.991 7.490 -6.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.801 8.475 -6.797 1.00 0.00 H new ATOM 123 N TRP A 8 1.011 2.308 -3.944 1.00 0.00 N ATOM 124 CA TRP A 8 2.362 2.327 -3.330 1.00 0.00 C ATOM 125 C TRP A 8 3.350 2.360 -4.528 1.00 0.00 C ATOM 126 O TRP A 8 3.890 1.328 -4.943 1.00 0.00 O ATOM 127 CB TRP A 8 2.565 1.107 -2.384 1.00 0.00 C ATOM 128 CG TRP A 8 1.971 1.270 -0.976 1.00 0.00 C ATOM 129 CD1 TRP A 8 0.598 1.262 -0.645 1.00 0.00 C ATOM 130 CD2 TRP A 8 2.641 1.441 0.225 1.00 0.00 C ATOM 131 NE1 TRP A 8 0.392 1.440 0.736 1.00 0.00 N ATOM 132 CE2 TRP A 8 1.672 1.543 1.257 1.00 0.00 C ATOM 133 CE3 TRP A 8 4.026 1.504 0.534 1.00 0.00 C ATOM 134 CZ2 TRP A 8 2.081 1.711 2.601 1.00 0.00 C ATOM 135 CZ3 TRP A 8 4.404 1.667 1.868 1.00 0.00 C ATOM 136 CH2 TRP A 8 3.447 1.769 2.885 1.00 0.00 C ATOM 0 H TRP A 8 0.827 1.473 -4.499 1.00 0.00 H new ATOM 0 HA TRP A 8 2.522 3.192 -2.686 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.120 0.227 -2.850 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.633 0.913 -2.291 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.197 1.135 -1.364 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.495 1.483 1.238 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.770 1.428 -0.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.351 1.793 3.392 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.453 1.715 2.120 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.771 1.895 3.907 1.00 0.00 H new ATOM 147 N ALA A 9 3.571 3.570 -5.089 1.00 0.00 N ATOM 148 CA ALA A 9 4.495 3.775 -6.232 1.00 0.00 C ATOM 149 C ALA A 9 5.923 4.045 -5.685 1.00 0.00 C ATOM 150 O ALA A 9 6.326 5.193 -5.474 1.00 0.00 O ATOM 151 CB ALA A 9 3.937 4.919 -7.103 1.00 0.00 C ATOM 0 H ALA A 9 3.119 4.426 -4.767 1.00 0.00 H new ATOM 0 HA ALA A 9 4.569 2.891 -6.866 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.601 5.088 -7.951 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.946 4.649 -7.467 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.870 5.830 -6.508 1.00 0.00 H new ATOM 157 N SER A 10 6.640 2.945 -5.387 1.00 0.00 N ATOM 158 CA SER A 10 7.842 2.978 -4.520 1.00 0.00 C ATOM 159 C SER A 10 9.043 2.386 -5.309 1.00 0.00 C ATOM 160 O SER A 10 9.545 3.090 -6.186 1.00 0.00 O ATOM 161 CB SER A 10 7.461 2.357 -3.149 1.00 0.00 C ATOM 162 OG SER A 10 8.531 2.488 -2.220 1.00 0.00 O ATOM 0 H SER A 10 6.409 2.014 -5.735 1.00 0.00 H new ATOM 0 HA SER A 10 8.194 3.976 -4.260 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.571 2.849 -2.757 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.213 1.304 -3.278 1.00 0.00 H new ATOM 0 HG SER A 10 8.270 2.092 -1.362 1.00 0.00 H new ATOM 168 N LEU A 11 9.503 1.153 -4.993 1.00 0.00 N ATOM 169 CA LEU A 11 10.792 0.546 -5.449 1.00 0.00 C ATOM 170 C LEU A 11 12.082 1.428 -5.367 1.00 0.00 C ATOM 171 O LEU A 11 12.087 2.584 -5.799 1.00 0.00 O ATOM 172 CB LEU A 11 10.675 -0.415 -6.676 1.00 0.00 C ATOM 173 CG LEU A 11 10.722 0.041 -8.163 1.00 0.00 C ATOM 174 CD1 LEU A 11 9.509 0.863 -8.629 1.00 0.00 C ATOM 175 CD2 LEU A 11 12.047 0.700 -8.594 1.00 0.00 C ATOM 0 H LEU A 11 8.972 0.523 -4.391 1.00 0.00 H new ATOM 0 HA LEU A 11 11.008 -0.136 -4.626 1.00 0.00 H new ATOM 0 HB2 LEU A 11 11.472 -1.149 -6.561 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.731 -0.947 -6.553 1.00 0.00 H new ATOM 0 HG LEU A 11 10.664 -0.910 -8.693 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.634 1.134 -9.677 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.602 0.270 -8.513 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.430 1.769 -8.027 1.00 0.00 H new ATOM 0 HD21 LEU A 11 11.987 0.985 -9.644 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.226 1.588 -7.987 1.00 0.00 H new ATOM 0 HD23 LEU A 11 12.866 -0.006 -8.456 1.00 0.00 H new ATOM 187 N TRP A 12 13.179 0.895 -4.790 1.00 0.00 N ATOM 188 CA TRP A 12 14.358 1.729 -4.414 1.00 0.00 C ATOM 189 C TRP A 12 15.710 1.170 -4.956 1.00 0.00 C ATOM 190 O TRP A 12 15.766 0.221 -5.744 1.00 0.00 O ATOM 191 CB TRP A 12 14.233 2.050 -2.887 1.00 0.00 C ATOM 192 CG TRP A 12 14.919 3.326 -2.362 1.00 0.00 C ATOM 193 CD1 TRP A 12 15.674 3.375 -1.171 1.00 0.00 C ATOM 194 CD2 TRP A 12 14.904 4.636 -2.841 1.00 0.00 C ATOM 195 NE1 TRP A 12 16.146 4.671 -0.896 1.00 0.00 N ATOM 196 CE2 TRP A 12 15.671 5.433 -1.949 1.00 0.00 C ATOM 197 CE3 TRP A 12 14.290 5.235 -3.977 1.00 0.00 C ATOM 198 CZ2 TRP A 12 15.851 6.813 -2.202 1.00 0.00 C ATOM 199 CZ3 TRP A 12 14.493 6.593 -4.209 1.00 0.00 C ATOM 200 CH2 TRP A 12 15.263 7.371 -3.337 1.00 0.00 C ATOM 0 H TRP A 12 13.281 -0.096 -4.573 1.00 0.00 H new ATOM 0 HA TRP A 12 14.363 2.693 -4.923 1.00 0.00 H new ATOM 0 HB2 TRP A 12 13.172 2.116 -2.645 1.00 0.00 H new ATOM 0 HB3 TRP A 12 14.634 1.202 -2.333 1.00 0.00 H new ATOM 0 HD1 TRP A 12 15.867 2.517 -0.544 1.00 0.00 H new ATOM 0 HE1 TRP A 12 16.709 4.979 -0.103 1.00 0.00 H new ATOM 0 HE3 TRP A 12 13.679 4.648 -4.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 16.433 7.424 -1.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 14.048 7.054 -5.078 1.00 0.00 H new ATOM 0 HH2 TRP A 12 15.404 8.421 -3.546 1.00 0.00 H new ATOM 211 N ASN A 13 16.794 1.892 -4.630 1.00 0.00 N ATOM 212 CA ASN A 13 18.002 1.991 -5.487 1.00 0.00 C ATOM 213 C ASN A 13 19.060 0.895 -5.217 1.00 0.00 C ATOM 214 O ASN A 13 19.476 0.704 -4.052 1.00 0.00 O ATOM 215 CB ASN A 13 18.567 3.441 -5.406 1.00 0.00 C ATOM 216 CG ASN A 13 19.136 3.930 -4.049 1.00 0.00 C ATOM 217 OD1 ASN A 13 18.472 3.885 -3.015 1.00 0.00 O ATOM 218 ND2 ASN A 13 20.287 4.578 -4.055 1.00 0.00 N ATOM 219 OXT ASN A 13 19.587 0.332 -6.203 1.00 0.00 O ATOM 0 H ASN A 13 16.865 2.427 -3.765 1.00 0.00 H new ATOM 0 HA ASN A 13 17.704 1.792 -6.516 1.00 0.00 H new ATOM 0 HB2 ASN A 13 19.357 3.533 -6.151 1.00 0.00 H new ATOM 0 HB3 ASN A 13 17.771 4.126 -5.700 1.00 0.00 H new ATOM 0 HD21 ASN A 13 20.619 5.036 -3.206 1.00 0.00 H new ATOM 0 HD22 ASN A 13 20.844 4.620 -4.908 1.00 0.00 H new TER 226 ASN A 13