USER MOD reduce.3.24.130724 H: found=0, std=0, add=53, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 54 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 8 GLN : amide:sc= -0.107 K(o=-0.11,f=-2.2!) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 8 -8.058 -1.957 2.098 1.00 0.00 N ATOM 120 CA GLN A 8 -6.822 -1.192 1.954 1.00 0.00 C ATOM 121 C GLN A 8 -5.634 -1.989 2.485 1.00 0.00 C ATOM 122 O GLN A 8 -5.085 -1.676 3.542 1.00 0.00 O ATOM 123 CB GLN A 8 -6.934 0.128 2.720 1.00 0.00 C ATOM 124 CG GLN A 8 -8.030 0.988 2.086 1.00 0.00 C ATOM 125 CD GLN A 8 -7.500 1.662 0.826 1.00 0.00 C ATOM 126 OE1 GLN A 8 -6.287 1.789 0.651 1.00 0.00 O ATOM 127 NE2 GLN A 8 -8.339 2.105 -0.069 1.00 0.00 N ATOM 0 HA GLN A 8 -6.665 -0.987 0.895 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.167 -0.064 3.767 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.981 0.657 2.697 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.893 0.369 1.842 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.369 1.742 2.797 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.343 1.999 0.077 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.991 2.557 -0.915 1.00 0.00 H new ATOM 136 N PRO A 9 -5.235 -3.006 1.773 1.00 0.00 N ATOM 137 CA PRO A 9 -4.087 -3.878 2.164 1.00 0.00 C ATOM 138 C PRO A 9 -2.760 -3.114 2.131 1.00 0.00 C ATOM 139 O PRO A 9 -2.386 -2.564 1.095 1.00 0.00 O ATOM 140 CB PRO A 9 -4.104 -4.988 1.096 1.00 0.00 C ATOM 141 CG PRO A 9 -5.445 -4.910 0.453 1.00 0.00 C ATOM 142 CD PRO A 9 -5.828 -3.448 0.510 1.00 0.00 C ATOM 0 HA PRO A 9 -4.178 -4.256 3.182 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.310 -4.839 0.364 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.943 -5.967 1.547 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.410 -5.268 -0.576 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.171 -5.528 0.981 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.431 -2.892 -0.340 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.910 -3.313 0.502 1.00 0.00 H new ATOM 150 N PRO A 10 -2.041 -3.071 3.228 1.00 0.00 N ATOM 151 CA PRO A 10 -0.734 -2.363 3.307 1.00 0.00 C ATOM 152 C PRO A 10 0.429 -3.270 2.923 1.00 0.00 C ATOM 153 O PRO A 10 0.605 -4.342 3.504 1.00 0.00 O ATOM 154 CB PRO A 10 -0.655 -1.998 4.781 1.00 0.00 C ATOM 155 CG PRO A 10 -1.268 -3.169 5.468 1.00 0.00 C ATOM 156 CD PRO A 10 -2.384 -3.678 4.531 1.00 0.00 C ATOM 0 HA PRO A 10 -0.670 -1.513 2.627 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.375 -1.841 5.100 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.199 -1.078 4.995 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.526 -3.947 5.649 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.674 -2.883 6.438 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.397 -4.767 4.476 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.370 -3.364 4.873 1.00 0.00 H new ATOM 164 N ALA A 11 1.221 -2.843 1.951 1.00 0.00 N ATOM 165 CA ALA A 11 2.360 -3.640 1.521 1.00 0.00 C ATOM 166 C ALA A 11 3.635 -3.175 2.230 1.00 0.00 C ATOM 167 O ALA A 11 3.964 -1.988 2.201 1.00 0.00 O ATOM 168 CB ALA A 11 2.540 -3.520 0.007 1.00 0.00 C ATOM 0 H ALA A 11 1.099 -1.962 1.451 1.00 0.00 H new ATOM 0 HA ALA A 11 2.172 -4.682 1.780 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.395 -4.120 -0.306 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.642 -3.878 -0.496 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.712 -2.477 -0.257 1.00 0.00 H new ATOM 174 N PRO A 12 4.361 -4.072 2.856 1.00 0.00 N ATOM 175 CA PRO A 12 5.618 -3.716 3.569 1.00 0.00 C ATOM 176 C PRO A 12 6.779 -3.482 2.596 1.00 0.00 C ATOM 177 O PRO A 12 7.105 -4.360 1.797 1.00 0.00 O ATOM 178 CB PRO A 12 5.896 -4.939 4.450 1.00 0.00 C ATOM 179 CG PRO A 12 5.198 -6.085 3.802 1.00 0.00 C ATOM 180 CD PRO A 12 4.066 -5.511 2.953 1.00 0.00 C ATOM 0 HA PRO A 12 5.519 -2.789 4.134 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.967 -5.128 4.527 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.527 -4.781 5.463 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.890 -6.655 3.183 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.805 -6.769 4.554 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.036 -5.976 1.968 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.096 -5.685 3.418 1.00 0.00 H new ATOM 188 N PRO A 13 7.415 -2.334 2.650 1.00 0.00 N ATOM 189 CA PRO A 13 8.569 -2.018 1.750 1.00 0.00 C ATOM 190 C PRO A 13 9.639 -3.113 1.783 1.00 0.00 C ATOM 191 O PRO A 13 10.176 -3.425 2.847 1.00 0.00 O ATOM 192 CB PRO A 13 9.128 -0.725 2.347 1.00 0.00 C ATOM 193 CG PRO A 13 7.952 -0.074 2.970 1.00 0.00 C ATOM 194 CD PRO A 13 7.103 -1.204 3.542 1.00 0.00 C ATOM 0 HA PRO A 13 8.267 -1.935 0.706 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.906 -0.930 3.082 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.574 -0.092 1.580 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.259 0.619 3.753 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.390 0.503 2.236 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.365 -1.422 4.577 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.041 -0.959 3.527 1.00 0.00 H new ATOM 202 N PRO A 14 9.968 -3.695 0.653 1.00 0.00 N ATOM 203 CA PRO A 14 11.002 -4.761 0.578 1.00 0.00 C ATOM 204 C PRO A 14 12.415 -4.189 0.490 1.00 0.00 C ATOM 205 O PRO A 14 12.599 -3.004 0.210 1.00 0.00 O ATOM 206 CB PRO A 14 10.635 -5.515 -0.697 1.00 0.00 C ATOM 207 CG PRO A 14 9.977 -4.505 -1.581 1.00 0.00 C ATOM 208 CD PRO A 14 9.390 -3.417 -0.674 1.00 0.00 C ATOM 0 HA PRO A 14 11.013 -5.391 1.467 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.521 -5.936 -1.173 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.963 -6.346 -0.482 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.698 -4.077 -2.278 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.194 -4.970 -2.179 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.659 -2.420 -1.024 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.301 -3.464 -0.651 1.00 0.00 H new ATOM 216 N ASN A 15 13.409 -5.038 0.730 1.00 0.00 N ATOM 217 CA ASN A 15 14.800 -4.606 0.674 1.00 0.00 C ATOM 218 C ASN A 15 15.194 -4.249 -0.755 1.00 0.00 C ATOM 219 O ASN A 15 14.503 -4.610 -1.709 1.00 0.00 O ATOM 220 CB ASN A 15 15.713 -5.718 1.194 1.00 0.00 C ATOM 221 CG ASN A 15 17.168 -5.262 1.148 1.00 0.00 C ATOM 222 OD1 ASN A 15 17.477 -4.133 1.528 1.00 0.00 O ATOM 223 ND2 ASN A 15 18.084 -6.078 0.703 1.00 0.00 N ATOM 0 H ASN A 15 13.278 -6.022 0.964 1.00 0.00 H new ATOM 0 HA ASN A 15 14.911 -3.721 1.301 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.437 -5.979 2.216 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.586 -6.617 0.590 1.00 0.00 H new ATOM 0 HD21 ASN A 15 19.059 -5.781 0.669 1.00 0.00 H new ATOM 0 HD22 ASN A 15 17.825 -7.013 0.389 1.00 0.00 H new