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= -0.472 K(o=-0.47,f=-2.9!) 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 -7.784 4.810 -2.675 1.00 0.00 N ATOM 68 CA PRO A 5 -8.003 4.710 -4.142 1.00 0.00 C ATOM 69 C PRO A 5 -6.680 4.602 -4.906 1.00 0.00 C ATOM 70 O PRO A 5 -6.263 5.524 -5.575 1.00 0.00 O ATOM 71 CB PRO A 5 -8.724 6.011 -4.492 1.00 0.00 C ATOM 72 CG PRO A 5 -8.330 6.990 -3.433 1.00 0.00 C ATOM 73 CD PRO A 5 -7.948 6.187 -2.187 1.00 0.00 C ATOM 0 HA PRO A 5 -8.569 3.819 -4.414 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.433 6.366 -5.481 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.804 5.867 -4.510 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.492 7.601 -3.768 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.153 7.670 -3.214 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.028 6.562 -1.739 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -8.722 6.248 -1.422 1.00 0.00 H new ATOM 81 N GLU A 6 -6.024 3.478 -4.810 1.00 0.00 N ATOM 82 CA GLU A 6 -4.733 3.295 -5.521 1.00 0.00 C ATOM 83 C GLU A 6 -3.982 4.625 -5.586 1.00 0.00 C ATOM 84 O GLU A 6 -3.450 5.004 -6.610 1.00 0.00 O ATOM 85 CB GLU A 6 -5.018 2.786 -6.927 1.00 0.00 C ATOM 86 CG GLU A 6 -5.349 1.292 -6.872 1.00 0.00 C ATOM 87 CD GLU A 6 -4.060 0.482 -6.723 1.00 0.00 C ATOM 88 OE1 GLU A 6 -3.221 0.574 -7.603 1.00 0.00 O ATOM 89 OE2 GLU A 6 -3.937 -0.221 -5.733 1.00 0.00 O ATOM 0 H GLU A 6 -6.332 2.673 -4.264 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.114 2.574 -4.987 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.851 3.338 -7.363 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.153 2.954 -7.568 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.016 1.088 -6.035 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.875 0.993 -7.779 1.00 0.00 H new ATOM 96 N ASN A 7 -3.923 5.327 -4.490 1.00 0.00 N ATOM 97 CA ASN A 7 -3.199 6.621 -4.465 1.00 0.00 C ATOM 98 C ASN A 7 -2.892 7.005 -3.018 1.00 0.00 C ATOM 99 O ASN A 7 -3.002 8.149 -2.626 1.00 0.00 O ATOM 100 CB ASN A 7 -4.048 7.711 -5.124 1.00 0.00 C ATOM 101 CG ASN A 7 -3.271 8.360 -6.259 1.00 0.00 C ATOM 102 OD1 ASN A 7 -2.075 8.185 -6.383 1.00 0.00 O ATOM 103 ND2 ASN A 7 -3.915 9.113 -7.095 1.00 0.00 N ATOM 0 H ASN A 7 -4.350 5.055 -3.605 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.266 6.520 -5.019 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.974 7.281 -5.505 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.326 8.463 -4.386 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.418 9.563 -7.863 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.919 9.255 -6.984 1.00 0.00 H new ATOM 110 N TYR A 8 -2.504 6.050 -2.229 1.00 0.00 N ATOM 111 CA TYR A 8 -2.178 6.331 -0.802 1.00 0.00 C ATOM 112 C TYR A 8 -1.315 5.190 -0.269 1.00 0.00 C ATOM 113 O TYR A 8 -0.124 5.333 -0.076 1.00 0.00 O ATOM 114 CB TYR A 8 -3.472 6.422 0.010 1.00 0.00 C ATOM 115 CG TYR A 8 -3.136 6.510 1.480 1.00 0.00 C ATOM 116 CD1 TYR A 8 -2.773 7.740 2.042 1.00 0.00 C ATOM 117 CD2 TYR A 8 -3.186 5.362 2.279 1.00 0.00 C ATOM 118 CE1 TYR A 8 -2.461 7.821 3.405 1.00 0.00 C ATOM 119 CE2 TYR A 8 -2.874 5.444 3.641 1.00 0.00 C ATOM 120 CZ TYR A 8 -2.511 6.672 4.204 1.00 0.00 C ATOM 121 OH TYR A 8 -2.203 6.752 5.547 1.00 0.00 O ATOM 0 H TYR A 8 -2.396 5.076 -2.511 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.640 7.275 -0.718 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.046 7.297 -0.296 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.096 5.549 -0.180 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.734 8.626 1.425 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.465 4.413 1.845 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.182 8.769 3.840 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.914 4.558 4.258 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.288 5.865 5.956 1.00 0.00 H new ATOM 131 N PHE A 9 -1.908 4.048 -0.058 1.00 0.00 N ATOM 132 CA PHE A 9 -1.131 2.878 0.433 1.00 0.00 C ATOM 133 C PHE A 9 -0.389 2.275 -0.745 1.00 0.00 C ATOM 134 O PHE A 9 -0.046 2.954 -1.692 1.00 0.00 O ATOM 135 CB PHE A 9 -2.086 1.831 1.020 1.00 0.00 C ATOM 136 CG PHE A 9 -2.714 1.021 -0.095 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.453 1.658 -1.101 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.562 -0.372 -0.119 1.00 0.00 C ATOM 139 CE1 PHE A 9 -4.037 0.905 -2.126 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.148 -1.124 -1.145 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.886 -0.486 -2.148 1.00 0.00 C ATOM 0 H PHE A 9 -2.902 3.875 -0.206 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.430 3.192 1.207 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.544 1.172 1.699 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.863 2.323 1.606 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.572 2.731 -1.085 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.993 -0.866 0.654 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.605 1.398 -2.901 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.030 -2.197 -1.162 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.339 -1.066 -2.938 1.00 0.00 H new ATOM 151 N SER A 10 -0.155 1.007 -0.707 1.00 0.00 N ATOM 152 CA SER A 10 0.550 0.362 -1.844 1.00 0.00 C ATOM 153 C SER A 10 -0.458 0.195 -2.979 1.00 0.00 C ATOM 154 O SER A 10 -1.390 -0.581 -2.888 1.00 0.00 O ATOM 155 CB SER A 10 1.081 -1.006 -1.414 1.00 0.00 C ATOM 156 OG SER A 10 2.321 -1.252 -2.064 1.00 0.00 O ATOM 0 H SER A 10 -0.418 0.384 0.057 1.00 0.00 H new ATOM 0 HA SER A 10 1.393 0.972 -2.169 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.212 -1.035 -0.332 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.362 -1.785 -1.669 1.00 0.00 H new ATOM 0 HG SER A 10 2.666 -2.127 -1.790 1.00 0.00 H new ATOM 162 N GLU A 11 -0.298 0.943 -4.037 1.00 0.00 N ATOM 163 CA GLU A 11 -1.263 0.860 -5.158 1.00 0.00 C ATOM 164 C GLU A 11 -0.989 -0.394 -5.986 1.00 0.00 C ATOM 165 O GLU A 11 -0.761 -0.334 -7.179 1.00 0.00 O ATOM 166 CB GLU A 11 -1.132 2.108 -6.038 1.00 0.00 C ATOM 167 CG GLU A 11 0.348 2.438 -6.247 1.00 0.00 C ATOM 168 CD GLU A 11 1.105 1.169 -6.639 1.00 0.00 C ATOM 169 OE1 GLU A 11 1.056 0.809 -7.804 1.00 0.00 O ATOM 170 OE2 GLU A 11 1.721 0.578 -5.768 1.00 0.00 O ATOM 0 H GLU A 11 0.464 1.609 -4.169 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.276 0.805 -4.760 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.616 1.939 -7.000 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.640 2.951 -5.569 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.456 3.193 -7.025 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.770 2.858 -5.334 1.00 0.00 H new ATOM 177 N ARG A 12 -1.026 -1.533 -5.356 1.00 0.00 N ATOM 178 CA ARG A 12 -0.789 -2.800 -6.079 1.00 0.00 C ATOM 179 C ARG A 12 -1.915 -3.778 -5.740 1.00 0.00 C ATOM 180 O ARG A 12 -2.429 -3.781 -4.640 1.00 0.00 O ATOM 181 CB ARG A 12 0.556 -3.394 -5.657 1.00 0.00 C ATOM 182 CG ARG A 12 1.672 -2.375 -5.904 1.00 0.00 C ATOM 183 CD ARG A 12 3.010 -3.105 -6.036 1.00 0.00 C ATOM 184 NE ARG A 12 4.108 -2.108 -6.184 1.00 0.00 N ATOM 185 CZ ARG A 12 4.381 -1.607 -7.356 1.00 0.00 C ATOM 186 NH1 ARG A 12 3.560 -0.758 -7.910 1.00 0.00 N ATOM 187 NH2 ARG A 12 5.475 -1.954 -7.976 1.00 0.00 N ATOM 0 H ARG A 12 -1.213 -1.636 -4.359 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.770 -2.614 -7.153 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.528 -3.668 -4.602 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.753 -4.307 -6.219 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.465 -1.806 -6.810 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.715 -1.661 -5.082 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.185 -3.727 -5.158 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.990 -3.770 -6.899 1.00 0.00 H new ATOM 0 HE ARG A 12 4.646 -1.818 -5.368 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.704 -0.486 -7.426 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.774 -0.366 -8.827 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.118 -2.618 -7.544 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.688 -1.562 -8.893 1.00 0.00 H new