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= -0.266 K(o=-0.27,f=-2.8!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N PRO A 5 -8.733 5.952 -3.140 1.00 0.00 N ATOM 68 CA PRO A 5 -8.390 5.231 -4.401 1.00 0.00 C ATOM 69 C PRO A 5 -6.938 4.739 -4.419 1.00 0.00 C ATOM 70 O PRO A 5 -6.154 5.051 -3.545 1.00 0.00 O ATOM 71 CB PRO A 5 -8.600 6.282 -5.492 1.00 0.00 C ATOM 72 CG PRO A 5 -8.421 7.601 -4.816 1.00 0.00 C ATOM 73 CD PRO A 5 -8.808 7.408 -3.349 1.00 0.00 C ATOM 0 HA PRO A 5 -9.000 4.337 -4.527 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.882 6.156 -6.302 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.594 6.198 -5.931 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.389 7.941 -4.901 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.047 8.362 -5.283 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -8.127 7.941 -2.685 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.810 7.787 -3.149 1.00 0.00 H new ATOM 81 N GLU A 6 -6.578 3.970 -5.411 1.00 0.00 N ATOM 82 CA GLU A 6 -5.187 3.454 -5.496 1.00 0.00 C ATOM 83 C GLU A 6 -4.204 4.626 -5.587 1.00 0.00 C ATOM 84 O GLU A 6 -3.564 4.837 -6.598 1.00 0.00 O ATOM 85 CB GLU A 6 -5.046 2.570 -6.738 1.00 0.00 C ATOM 86 CG GLU A 6 -5.971 1.356 -6.610 1.00 0.00 C ATOM 87 CD GLU A 6 -5.702 0.644 -5.283 1.00 0.00 C ATOM 88 OE1 GLU A 6 -4.570 0.686 -4.830 1.00 0.00 O ATOM 89 OE2 GLU A 6 -6.632 0.070 -4.741 1.00 0.00 O ATOM 0 H GLU A 6 -7.194 3.677 -6.170 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.965 2.868 -4.604 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.298 3.139 -7.633 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.012 2.243 -6.849 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.013 1.673 -6.660 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.806 0.671 -7.442 1.00 0.00 H new ATOM 96 N ASN A 7 -4.074 5.382 -4.533 1.00 0.00 N ATOM 97 CA ASN A 7 -3.134 6.531 -4.543 1.00 0.00 C ATOM 98 C ASN A 7 -2.828 6.938 -3.102 1.00 0.00 C ATOM 99 O ASN A 7 -2.918 8.093 -2.736 1.00 0.00 O ATOM 100 CB ASN A 7 -3.757 7.708 -5.294 1.00 0.00 C ATOM 101 CG ASN A 7 -2.676 8.465 -6.047 1.00 0.00 C ATOM 102 OD1 ASN A 7 -1.506 8.151 -5.948 1.00 0.00 O ATOM 103 ND2 ASN A 7 -3.027 9.459 -6.801 1.00 0.00 N ATOM 0 H ASN A 7 -4.584 5.250 -3.659 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.211 6.243 -5.046 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.514 7.348 -5.990 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.260 8.374 -4.593 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.320 9.983 -7.316 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.011 9.717 -6.879 1.00 0.00 H new ATOM 110 N TYR A 8 -2.477 5.991 -2.281 1.00 0.00 N ATOM 111 CA TYR A 8 -2.171 6.295 -0.857 1.00 0.00 C ATOM 112 C TYR A 8 -1.284 5.180 -0.308 1.00 0.00 C ATOM 113 O TYR A 8 -0.090 5.338 -0.147 1.00 0.00 O ATOM 114 CB TYR A 8 -3.479 6.346 -0.069 1.00 0.00 C ATOM 115 CG TYR A 8 -3.278 7.099 1.223 1.00 0.00 C ATOM 116 CD1 TYR A 8 -2.440 6.578 2.214 1.00 0.00 C ATOM 117 CD2 TYR A 8 -3.939 8.314 1.432 1.00 0.00 C ATOM 118 CE1 TYR A 8 -2.262 7.271 3.416 1.00 0.00 C ATOM 119 CE2 TYR A 8 -3.761 9.010 2.632 1.00 0.00 C ATOM 120 CZ TYR A 8 -2.922 8.488 3.626 1.00 0.00 C ATOM 121 OH TYR A 8 -2.748 9.173 4.812 1.00 0.00 O ATOM 0 H TYR A 8 -2.388 5.008 -2.538 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.660 7.254 -0.770 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.253 6.831 -0.665 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.826 5.334 0.141 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.930 5.640 2.051 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.587 8.715 0.667 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.616 6.868 4.182 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.270 9.949 2.793 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.276 9.998 4.794 1.00 0.00 H new ATOM 131 N PHE A 9 -1.862 4.041 -0.050 1.00 0.00 N ATOM 132 CA PHE A 9 -1.066 2.891 0.458 1.00 0.00 C ATOM 133 C PHE A 9 -0.350 2.254 -0.718 1.00 0.00 C ATOM 134 O PHE A 9 0.006 2.910 -1.677 1.00 0.00 O ATOM 135 CB PHE A 9 -2.003 1.859 1.091 1.00 0.00 C ATOM 136 CG PHE A 9 -2.896 1.263 0.024 1.00 0.00 C ATOM 137 CD1 PHE A 9 -4.004 1.980 -0.443 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.617 -0.009 -0.500 1.00 0.00 C ATOM 139 CE1 PHE A 9 -4.832 1.431 -1.430 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.445 -0.556 -1.487 1.00 0.00 C ATOM 141 CZ PHE A 9 -4.552 0.164 -1.951 1.00 0.00 C ATOM 0 H PHE A 9 -2.858 3.857 -0.170 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.349 3.232 1.205 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.422 1.073 1.574 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.609 2.329 1.866 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.221 2.959 -0.041 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.764 -0.565 -0.142 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.686 1.986 -1.789 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.230 -1.534 -1.891 1.00 0.00 H new ATOM 0 HZ PHE A 9 -5.191 -0.259 -2.712 1.00 0.00 H new ATOM 151 N SER A 10 -0.157 0.981 -0.661 1.00 0.00 N ATOM 152 CA SER A 10 0.517 0.292 -1.790 1.00 0.00 C ATOM 153 C SER A 10 -0.506 0.141 -2.913 1.00 0.00 C ATOM 154 O SER A 10 -1.395 -0.685 -2.851 1.00 0.00 O ATOM 155 CB SER A 10 1.002 -1.087 -1.342 1.00 0.00 C ATOM 156 OG SER A 10 1.840 -0.943 -0.203 1.00 0.00 O ATOM 0 H SER A 10 -0.434 0.381 0.116 1.00 0.00 H new ATOM 0 HA SER A 10 1.379 0.866 -2.130 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.151 -1.725 -1.103 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.548 -1.573 -2.150 1.00 0.00 H new ATOM 0 HG SER A 10 2.151 -1.826 0.088 1.00 0.00 H new ATOM 162 N GLU A 11 -0.406 0.954 -3.929 1.00 0.00 N ATOM 163 CA GLU A 11 -1.388 0.882 -5.034 1.00 0.00 C ATOM 164 C GLU A 11 -1.063 -0.309 -5.932 1.00 0.00 C ATOM 165 O GLU A 11 -0.893 -0.181 -7.129 1.00 0.00 O ATOM 166 CB GLU A 11 -1.342 2.181 -5.844 1.00 0.00 C ATOM 167 CG GLU A 11 0.088 2.722 -5.866 1.00 0.00 C ATOM 168 CD GLU A 11 0.254 3.679 -7.048 1.00 0.00 C ATOM 169 OE1 GLU A 11 -0.018 3.267 -8.162 1.00 0.00 O ATOM 170 OE2 GLU A 11 0.651 4.810 -6.817 1.00 0.00 O ATOM 0 H GLU A 11 0.317 1.665 -4.037 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.390 0.753 -4.624 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.688 1.999 -6.861 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.014 2.919 -5.405 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.307 3.240 -4.932 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.798 1.899 -5.948 1.00 0.00 H new ATOM 177 N ARG A 12 -0.994 -1.471 -5.349 1.00 0.00 N ATOM 178 CA ARG A 12 -0.705 -2.695 -6.122 1.00 0.00 C ATOM 179 C ARG A 12 -1.836 -3.691 -5.864 1.00 0.00 C ATOM 180 O ARG A 12 -2.473 -3.649 -4.830 1.00 0.00 O ATOM 181 CB ARG A 12 0.631 -3.290 -5.665 1.00 0.00 C ATOM 182 CG ARG A 12 1.628 -2.163 -5.382 1.00 0.00 C ATOM 183 CD ARG A 12 2.036 -1.498 -6.697 1.00 0.00 C ATOM 184 NE ARG A 12 3.209 -0.609 -6.458 1.00 0.00 N ATOM 185 CZ ARG A 12 4.166 -0.540 -7.343 1.00 0.00 C ATOM 186 NH1 ARG A 12 4.810 -1.619 -7.697 1.00 0.00 N ATOM 187 NH2 ARG A 12 4.482 0.611 -7.871 1.00 0.00 N ATOM 0 H ARG A 12 -1.129 -1.621 -4.349 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.637 -2.469 -7.186 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.484 -3.892 -4.768 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.026 -3.954 -6.434 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.181 -1.427 -4.714 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.507 -2.560 -4.875 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.286 -2.256 -7.439 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.204 -0.920 -7.099 1.00 0.00 H new ATOM 0 HE ARG A 12 3.264 -0.055 -5.603 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.566 -2.518 -7.282 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.557 -1.563 -8.389 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.981 1.455 -7.592 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.230 0.667 -8.563 1.00 0.00 H new