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= -2.52! C(o=-2.5!,f=-6.3!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot -47:sc= 0.576 USER MOD ----------------------------------------------------------------- ATOM 67 N PRO A 5 -7.799 4.602 -5.291 1.00 0.00 N ATOM 68 CA PRO A 5 -7.274 5.074 -6.605 1.00 0.00 C ATOM 69 C PRO A 5 -5.757 5.278 -6.584 1.00 0.00 C ATOM 70 O PRO A 5 -5.280 6.395 -6.589 1.00 0.00 O ATOM 71 CB PRO A 5 -7.985 6.410 -6.825 1.00 0.00 C ATOM 72 CG PRO A 5 -8.338 6.903 -5.460 1.00 0.00 C ATOM 73 CD PRO A 5 -8.521 5.668 -4.576 1.00 0.00 C ATOM 0 HA PRO A 5 -7.457 4.347 -7.396 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.338 7.118 -7.343 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.876 6.284 -7.439 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.551 7.547 -5.066 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.252 7.497 -5.488 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -8.110 5.828 -3.579 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.575 5.420 -4.451 1.00 0.00 H new ATOM 81 N GLU A 6 -5.005 4.204 -6.560 1.00 0.00 N ATOM 82 CA GLU A 6 -3.512 4.307 -6.536 1.00 0.00 C ATOM 83 C GLU A 6 -3.087 5.678 -6.007 1.00 0.00 C ATOM 84 O GLU A 6 -2.467 6.460 -6.701 1.00 0.00 O ATOM 85 CB GLU A 6 -2.956 4.106 -7.950 1.00 0.00 C ATOM 86 CG GLU A 6 -3.317 5.308 -8.824 1.00 0.00 C ATOM 87 CD GLU A 6 -3.678 4.826 -10.231 1.00 0.00 C ATOM 88 OE1 GLU A 6 -4.316 3.791 -10.336 1.00 0.00 O ATOM 89 OE2 GLU A 6 -3.314 5.502 -11.179 1.00 0.00 O ATOM 0 H GLU A 6 -5.366 3.250 -6.556 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.116 3.534 -5.878 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.873 3.985 -7.911 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.363 3.193 -8.385 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.156 5.850 -8.387 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.478 6.003 -8.870 1.00 0.00 H new ATOM 96 N ASN A 7 -3.418 5.974 -4.782 1.00 0.00 N ATOM 97 CA ASN A 7 -3.039 7.288 -4.201 1.00 0.00 C ATOM 98 C ASN A 7 -3.118 7.224 -2.673 1.00 0.00 C ATOM 99 O ASN A 7 -3.624 8.120 -2.027 1.00 0.00 O ATOM 100 CB ASN A 7 -3.978 8.378 -4.723 1.00 0.00 C ATOM 101 CG ASN A 7 -3.388 9.010 -5.972 1.00 0.00 C ATOM 102 OD1 ASN A 7 -2.243 8.782 -6.311 1.00 0.00 O ATOM 103 ND2 ASN A 7 -4.134 9.806 -6.673 1.00 0.00 N ATOM 0 H ASN A 7 -3.937 5.358 -4.156 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.017 7.526 -4.496 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.956 7.952 -4.947 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.130 9.138 -3.957 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.761 10.245 -7.515 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.094 9.993 -6.383 1.00 0.00 H new ATOM 110 N TYR A 8 -2.618 6.171 -2.098 1.00 0.00 N ATOM 111 CA TYR A 8 -2.650 6.032 -0.613 1.00 0.00 C ATOM 112 C TYR A 8 -1.604 4.994 -0.204 1.00 0.00 C ATOM 113 O TYR A 8 -0.431 5.289 -0.096 1.00 0.00 O ATOM 114 CB TYR A 8 -4.046 5.578 -0.173 1.00 0.00 C ATOM 115 CG TYR A 8 -4.151 5.631 1.333 1.00 0.00 C ATOM 116 CD1 TYR A 8 -4.156 6.866 1.993 1.00 0.00 C ATOM 117 CD2 TYR A 8 -4.249 4.444 2.069 1.00 0.00 C ATOM 118 CE1 TYR A 8 -4.258 6.913 3.390 1.00 0.00 C ATOM 119 CE2 TYR A 8 -4.353 4.491 3.465 1.00 0.00 C ATOM 120 CZ TYR A 8 -4.358 5.726 4.125 1.00 0.00 C ATOM 121 OH TYR A 8 -4.460 5.772 5.501 1.00 0.00 O ATOM 0 H TYR A 8 -2.184 5.392 -2.594 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.428 6.986 -0.136 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.805 6.218 -0.622 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.236 4.564 -0.524 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.081 7.782 1.426 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.244 3.491 1.560 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.259 7.865 3.900 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.429 3.575 4.032 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.522 4.860 5.855 1.00 0.00 H new ATOM 131 N PHE A 9 -2.014 3.771 -0.009 1.00 0.00 N ATOM 132 CA PHE A 9 -1.038 2.710 0.352 1.00 0.00 C ATOM 133 C PHE A 9 -0.343 2.260 -0.922 1.00 0.00 C ATOM 134 O PHE A 9 -0.160 3.028 -1.846 1.00 0.00 O ATOM 135 CB PHE A 9 -1.771 1.526 0.994 1.00 0.00 C ATOM 136 CG PHE A 9 -2.375 0.643 -0.075 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.331 1.160 -0.958 1.00 0.00 C ATOM 138 CD2 PHE A 9 -1.984 -0.699 -0.176 1.00 0.00 C ATOM 139 CE1 PHE A 9 -3.893 0.338 -1.942 1.00 0.00 C ATOM 140 CE2 PHE A 9 -2.548 -1.520 -1.159 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.502 -1.003 -2.042 1.00 0.00 C ATOM 0 H PHE A 9 -2.983 3.463 -0.085 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.308 3.092 1.066 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.078 0.948 1.605 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.554 1.891 1.659 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.635 2.193 -0.880 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.247 -1.100 0.505 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.628 0.738 -2.624 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.246 -2.554 -1.236 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.937 -1.638 -2.800 1.00 0.00 H new ATOM 151 N SER A 10 0.030 1.029 -0.989 1.00 0.00 N ATOM 152 CA SER A 10 0.699 0.536 -2.221 1.00 0.00 C ATOM 153 C SER A 10 -0.376 0.324 -3.286 1.00 0.00 C ATOM 154 O SER A 10 -1.376 -0.319 -3.046 1.00 0.00 O ATOM 155 CB SER A 10 1.407 -0.789 -1.932 1.00 0.00 C ATOM 156 OG SER A 10 0.616 -1.862 -2.424 1.00 0.00 O ATOM 0 H SER A 10 -0.095 0.337 -0.250 1.00 0.00 H new ATOM 0 HA SER A 10 1.440 1.258 -2.565 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.389 -0.800 -2.404 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.567 -0.902 -0.860 1.00 0.00 H new ATOM 0 HG SER A 10 -0.314 -1.741 -2.138 1.00 0.00 H new ATOM 162 N GLU A 11 -0.199 0.883 -4.452 1.00 0.00 N ATOM 163 CA GLU A 11 -1.233 0.731 -5.500 1.00 0.00 C ATOM 164 C GLU A 11 -1.128 -0.662 -6.123 1.00 0.00 C ATOM 165 O GLU A 11 -1.118 -0.828 -7.326 1.00 0.00 O ATOM 166 CB GLU A 11 -1.047 1.820 -6.565 1.00 0.00 C ATOM 167 CG GLU A 11 0.302 1.646 -7.272 1.00 0.00 C ATOM 168 CD GLU A 11 1.385 2.406 -6.504 1.00 0.00 C ATOM 169 OE1 GLU A 11 1.044 3.070 -5.539 1.00 0.00 O ATOM 170 OE2 GLU A 11 2.537 2.312 -6.895 1.00 0.00 O ATOM 0 H GLU A 11 0.616 1.436 -4.718 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.225 0.841 -5.061 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.856 1.768 -7.293 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.098 2.805 -6.101 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.559 0.588 -7.332 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.239 2.017 -8.295 1.00 0.00 H new ATOM 177 N ARG A 12 -1.067 -1.663 -5.289 1.00 0.00 N ATOM 178 CA ARG A 12 -0.981 -3.058 -5.768 1.00 0.00 C ATOM 179 C ARG A 12 -1.688 -3.959 -4.751 1.00 0.00 C ATOM 180 O ARG A 12 -1.055 -4.602 -3.937 1.00 0.00 O ATOM 181 CB ARG A 12 0.489 -3.469 -5.891 1.00 0.00 C ATOM 182 CG ARG A 12 0.691 -4.235 -7.198 1.00 0.00 C ATOM 183 CD ARG A 12 2.167 -4.605 -7.352 1.00 0.00 C ATOM 184 NE ARG A 12 2.425 -5.045 -8.751 1.00 0.00 N ATOM 185 CZ ARG A 12 3.580 -4.808 -9.307 1.00 0.00 C ATOM 186 NH1 ARG A 12 4.603 -5.571 -9.037 1.00 0.00 N ATOM 187 NH2 ARG A 12 3.711 -3.807 -10.136 1.00 0.00 N ATOM 0 H ARG A 12 -1.074 -1.563 -4.274 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.455 -3.152 -6.745 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.128 -2.586 -5.871 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.777 -4.091 -5.043 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.077 -5.136 -7.202 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.368 -3.626 -8.042 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.795 -3.748 -7.107 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.428 -5.401 -6.655 1.00 0.00 H new ATOM 0 HE ARG A 12 1.698 -5.532 -9.275 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.499 -6.353 -8.391 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.507 -5.385 -9.472 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.910 -3.212 -10.348 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.614 -3.620 -10.572 1.00 0.00 H new