USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 61 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 7 ASN : amide:sc= -3.01! C(o=-3!,f=-7.1!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.0572 USER MOD ----------------------------------------------------------------- ATOM 67 N PRO A 5 -8.151 7.270 -2.934 1.00 0.00 N ATOM 68 CA PRO A 5 -8.090 6.530 -4.226 1.00 0.00 C ATOM 69 C PRO A 5 -6.789 5.735 -4.367 1.00 0.00 C ATOM 70 O PRO A 5 -5.936 5.771 -3.502 1.00 0.00 O ATOM 71 CB PRO A 5 -8.164 7.630 -5.285 1.00 0.00 C ATOM 72 CG PRO A 5 -7.639 8.860 -4.622 1.00 0.00 C ATOM 73 CD PRO A 5 -7.904 8.711 -3.121 1.00 0.00 C ATOM 0 HA PRO A 5 -8.891 5.796 -4.313 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.569 7.372 -6.161 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.188 7.776 -5.628 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.573 8.976 -4.815 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.133 9.749 -5.014 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.051 9.048 -2.532 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -8.762 9.305 -2.808 1.00 0.00 H new ATOM 81 N GLU A 6 -6.630 5.012 -5.444 1.00 0.00 N ATOM 82 CA GLU A 6 -5.388 4.217 -5.629 1.00 0.00 C ATOM 83 C GLU A 6 -4.176 5.156 -5.646 1.00 0.00 C ATOM 84 O GLU A 6 -3.444 5.227 -6.614 1.00 0.00 O ATOM 85 CB GLU A 6 -5.465 3.444 -6.952 1.00 0.00 C ATOM 86 CG GLU A 6 -6.593 4.009 -7.815 1.00 0.00 C ATOM 87 CD GLU A 6 -6.420 5.522 -7.960 1.00 0.00 C ATOM 88 OE1 GLU A 6 -5.311 5.993 -7.772 1.00 0.00 O ATOM 89 OE2 GLU A 6 -7.401 6.184 -8.258 1.00 0.00 O ATOM 0 H GLU A 6 -7.309 4.940 -6.202 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.283 3.510 -4.806 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.516 3.518 -7.483 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.639 2.386 -6.756 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.585 3.536 -8.797 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.559 3.785 -7.361 1.00 0.00 H new ATOM 96 N ASN A 7 -3.956 5.876 -4.580 1.00 0.00 N ATOM 97 CA ASN A 7 -2.798 6.801 -4.527 1.00 0.00 C ATOM 98 C ASN A 7 -2.495 7.162 -3.070 1.00 0.00 C ATOM 99 O ASN A 7 -2.386 8.318 -2.715 1.00 0.00 O ATOM 100 CB ASN A 7 -3.121 8.069 -5.320 1.00 0.00 C ATOM 101 CG ASN A 7 -2.700 7.886 -6.768 1.00 0.00 C ATOM 102 OD1 ASN A 7 -1.993 6.957 -7.104 1.00 0.00 O ATOM 103 ND2 ASN A 7 -3.113 8.747 -7.644 1.00 0.00 N ATOM 0 H ASN A 7 -4.535 5.860 -3.740 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.925 6.316 -4.964 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.189 8.282 -5.265 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.603 8.924 -4.885 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.845 8.647 -8.623 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.706 9.524 -7.355 1.00 0.00 H new ATOM 110 N TYR A 8 -2.360 6.179 -2.223 1.00 0.00 N ATOM 111 CA TYR A 8 -2.066 6.457 -0.788 1.00 0.00 C ATOM 112 C TYR A 8 -1.239 5.306 -0.225 1.00 0.00 C ATOM 113 O TYR A 8 -0.150 5.495 0.283 1.00 0.00 O ATOM 114 CB TYR A 8 -3.380 6.566 -0.014 1.00 0.00 C ATOM 115 CG TYR A 8 -3.147 7.293 1.289 1.00 0.00 C ATOM 116 CD1 TYR A 8 -3.077 8.691 1.307 1.00 0.00 C ATOM 117 CD2 TYR A 8 -3.010 6.570 2.481 1.00 0.00 C ATOM 118 CE1 TYR A 8 -2.868 9.366 2.516 1.00 0.00 C ATOM 119 CE2 TYR A 8 -2.803 7.245 3.690 1.00 0.00 C ATOM 120 CZ TYR A 8 -2.732 8.643 3.708 1.00 0.00 C ATOM 121 OH TYR A 8 -2.530 9.310 4.900 1.00 0.00 O ATOM 0 H TYR A 8 -2.441 5.191 -2.464 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.513 7.392 -0.694 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.121 7.098 -0.610 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.782 5.572 0.181 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.184 9.249 0.389 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.064 5.491 2.467 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.812 10.444 2.529 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.698 6.687 4.609 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.458 8.660 5.630 1.00 0.00 H new ATOM 131 N PHE A 9 -1.747 4.112 -0.320 1.00 0.00 N ATOM 132 CA PHE A 9 -0.999 2.936 0.193 1.00 0.00 C ATOM 133 C PHE A 9 -0.473 2.132 -0.986 1.00 0.00 C ATOM 134 O PHE A 9 -0.302 2.640 -2.076 1.00 0.00 O ATOM 135 CB PHE A 9 -1.934 2.058 1.025 1.00 0.00 C ATOM 136 CG PHE A 9 -2.868 1.302 0.110 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.908 1.977 -0.538 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.700 -0.075 -0.084 1.00 0.00 C ATOM 139 CE1 PHE A 9 -4.782 1.277 -1.379 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.572 -0.776 -0.927 1.00 0.00 C ATOM 141 CZ PHE A 9 -4.614 -0.100 -1.573 1.00 0.00 C ATOM 0 H PHE A 9 -2.655 3.899 -0.734 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.169 3.272 0.815 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.353 1.359 1.626 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.507 2.674 1.718 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.037 3.039 -0.390 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.898 -0.597 0.417 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.585 1.799 -1.878 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.441 -1.837 -1.078 1.00 0.00 H new ATOM 0 HZ PHE A 9 -5.288 -0.640 -2.221 1.00 0.00 H new ATOM 151 N SER A 10 -0.223 0.882 -0.776 1.00 0.00 N ATOM 152 CA SER A 10 0.283 0.032 -1.884 1.00 0.00 C ATOM 153 C SER A 10 -0.896 -0.347 -2.780 1.00 0.00 C ATOM 154 O SER A 10 -1.432 -1.433 -2.695 1.00 0.00 O ATOM 155 CB SER A 10 0.921 -1.232 -1.306 1.00 0.00 C ATOM 156 OG SER A 10 0.175 -1.661 -0.173 1.00 0.00 O ATOM 0 H SER A 10 -0.346 0.405 0.117 1.00 0.00 H new ATOM 0 HA SER A 10 1.031 0.573 -2.463 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.943 -2.019 -2.060 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.954 -1.034 -1.021 1.00 0.00 H new ATOM 0 HG SER A 10 0.581 -2.472 0.198 1.00 0.00 H new ATOM 162 N GLU A 11 -1.311 0.551 -3.636 1.00 0.00 N ATOM 163 CA GLU A 11 -2.459 0.252 -4.524 1.00 0.00 C ATOM 164 C GLU A 11 -1.986 -0.617 -5.682 1.00 0.00 C ATOM 165 O GLU A 11 -2.526 -0.588 -6.770 1.00 0.00 O ATOM 166 CB GLU A 11 -3.054 1.558 -5.055 1.00 0.00 C ATOM 167 CG GLU A 11 -1.925 2.527 -5.408 1.00 0.00 C ATOM 168 CD GLU A 11 -0.934 1.834 -6.346 1.00 0.00 C ATOM 169 OE1 GLU A 11 -1.204 1.792 -7.535 1.00 0.00 O ATOM 170 OE2 GLU A 11 0.078 1.359 -5.858 1.00 0.00 O ATOM 0 H GLU A 11 -0.900 1.477 -3.754 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.227 -0.282 -3.964 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.666 1.360 -5.935 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.708 2.003 -4.305 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.332 3.418 -5.886 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.416 2.855 -4.502 1.00 0.00 H new ATOM 177 N ARG A 12 -0.988 -1.405 -5.432 1.00 0.00 N ATOM 178 CA ARG A 12 -0.460 -2.314 -6.475 1.00 0.00 C ATOM 179 C ARG A 12 0.386 -3.407 -5.815 1.00 0.00 C ATOM 180 O ARG A 12 0.150 -4.583 -6.012 1.00 0.00 O ATOM 181 CB ARG A 12 0.375 -1.531 -7.493 1.00 0.00 C ATOM 182 CG ARG A 12 -0.294 -1.607 -8.868 1.00 0.00 C ATOM 183 CD ARG A 12 0.619 -0.967 -9.917 1.00 0.00 C ATOM 184 NE ARG A 12 -0.154 0.026 -10.715 1.00 0.00 N ATOM 185 CZ ARG A 12 0.327 1.225 -10.908 1.00 0.00 C ATOM 186 NH1 ARG A 12 1.278 1.413 -11.780 1.00 0.00 N ATOM 187 NH2 ARG A 12 -0.143 2.235 -10.230 1.00 0.00 N ATOM 0 H ARG A 12 -0.507 -1.459 -4.534 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.293 -2.777 -7.004 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.469 -0.491 -7.179 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.384 -1.941 -7.544 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.494 -2.646 -9.130 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.255 -1.093 -8.845 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.463 -0.479 -9.430 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.030 -1.735 -10.573 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.059 -0.230 -11.110 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.646 0.624 -12.311 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.654 2.349 -11.931 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.887 2.089 -9.548 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.234 3.171 -10.382 1.00 0.00 H new