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= -0.374 K(o=-0.37,f=-3.7!) 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 -7.444 4.109 -4.527 1.00 0.00 N ATOM 68 CA PRO A 5 -6.595 4.126 -5.750 1.00 0.00 C ATOM 69 C PRO A 5 -5.116 4.351 -5.422 1.00 0.00 C ATOM 70 O PRO A 5 -4.773 4.789 -4.343 1.00 0.00 O ATOM 71 CB PRO A 5 -7.151 5.295 -6.564 1.00 0.00 C ATOM 72 CG PRO A 5 -7.790 6.207 -5.570 1.00 0.00 C ATOM 73 CD PRO A 5 -8.251 5.334 -4.400 1.00 0.00 C ATOM 0 HA PRO A 5 -6.629 3.175 -6.282 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.358 5.805 -7.111 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.875 4.950 -7.302 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.084 6.965 -5.232 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.634 6.734 -6.015 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -8.080 5.827 -3.443 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.317 5.117 -4.460 1.00 0.00 H new ATOM 81 N GLU A 6 -4.241 4.046 -6.342 1.00 0.00 N ATOM 82 CA GLU A 6 -2.789 4.234 -6.083 1.00 0.00 C ATOM 83 C GLU A 6 -2.512 5.691 -5.704 1.00 0.00 C ATOM 84 O GLU A 6 -1.873 6.423 -6.433 1.00 0.00 O ATOM 85 CB GLU A 6 -1.993 3.874 -7.341 1.00 0.00 C ATOM 86 CG GLU A 6 -0.608 3.361 -6.937 1.00 0.00 C ATOM 87 CD GLU A 6 0.086 2.751 -8.156 1.00 0.00 C ATOM 88 OE1 GLU A 6 -0.430 2.914 -9.249 1.00 0.00 O ATOM 89 OE2 GLU A 6 1.122 2.132 -7.976 1.00 0.00 O ATOM 0 H GLU A 6 -4.472 3.674 -7.263 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.486 3.585 -5.261 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.522 3.113 -7.914 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.896 4.748 -7.986 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.009 4.178 -6.535 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.701 2.616 -6.147 1.00 0.00 H new ATOM 96 N ASN A 7 -2.976 6.111 -4.560 1.00 0.00 N ATOM 97 CA ASN A 7 -2.734 7.506 -4.118 1.00 0.00 C ATOM 98 C ASN A 7 -2.919 7.587 -2.606 1.00 0.00 C ATOM 99 O ASN A 7 -3.367 8.580 -2.067 1.00 0.00 O ATOM 100 CB ASN A 7 -3.712 8.456 -4.817 1.00 0.00 C ATOM 101 CG ASN A 7 -2.979 9.305 -5.846 1.00 0.00 C ATOM 102 OD1 ASN A 7 -1.779 9.200 -6.014 1.00 0.00 O ATOM 103 ND2 ASN A 7 -3.666 10.154 -6.545 1.00 0.00 N ATOM 0 H ASN A 7 -3.516 5.540 -3.910 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.718 7.801 -4.379 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.501 7.883 -5.304 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.193 9.100 -4.081 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.200 10.738 -7.240 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.672 10.238 -6.400 1.00 0.00 H new ATOM 110 N TYR A 8 -2.565 6.540 -1.925 1.00 0.00 N ATOM 111 CA TYR A 8 -2.695 6.516 -0.442 1.00 0.00 C ATOM 112 C TYR A 8 -1.795 5.412 0.114 1.00 0.00 C ATOM 113 O TYR A 8 -1.112 5.585 1.105 1.00 0.00 O ATOM 114 CB TYR A 8 -4.149 6.238 -0.056 1.00 0.00 C ATOM 115 CG TYR A 8 -4.335 6.518 1.415 1.00 0.00 C ATOM 116 CD1 TYR A 8 -4.226 7.829 1.895 1.00 0.00 C ATOM 117 CD2 TYR A 8 -4.613 5.469 2.299 1.00 0.00 C ATOM 118 CE1 TYR A 8 -4.396 8.090 3.259 1.00 0.00 C ATOM 119 CE2 TYR A 8 -4.783 5.731 3.663 1.00 0.00 C ATOM 120 CZ TYR A 8 -4.675 7.041 4.144 1.00 0.00 C ATOM 121 OH TYR A 8 -4.843 7.300 5.489 1.00 0.00 O ATOM 0 H TYR A 8 -2.186 5.687 -2.335 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.397 7.480 -0.029 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.820 6.863 -0.645 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.404 5.201 -0.276 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.011 8.638 1.213 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.696 4.458 1.929 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.312 9.101 3.630 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.998 4.922 4.345 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.031 6.463 5.962 1.00 0.00 H new ATOM 131 N PHE A 9 -1.789 4.276 -0.528 1.00 0.00 N ATOM 132 CA PHE A 9 -0.936 3.149 -0.060 1.00 0.00 C ATOM 133 C PHE A 9 -0.437 2.362 -1.268 1.00 0.00 C ATOM 134 O PHE A 9 -0.498 2.821 -2.393 1.00 0.00 O ATOM 135 CB PHE A 9 -1.756 2.219 0.840 1.00 0.00 C ATOM 136 CG PHE A 9 -2.540 1.248 -0.017 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.468 1.732 -0.948 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.340 -0.133 0.118 1.00 0.00 C ATOM 139 CE1 PHE A 9 -4.196 0.837 -1.742 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.070 -1.026 -0.678 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.998 -0.541 -1.606 1.00 0.00 C ATOM 0 H PHE A 9 -2.342 4.080 -1.362 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.090 3.545 0.502 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.096 1.674 1.515 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.435 2.803 1.461 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.622 2.796 -1.054 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.624 -0.508 0.835 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.911 1.211 -2.460 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.916 -2.090 -0.575 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.561 -1.230 -2.217 1.00 0.00 H new ATOM 151 N SER A 10 0.050 1.179 -1.041 1.00 0.00 N ATOM 152 CA SER A 10 0.554 0.349 -2.170 1.00 0.00 C ATOM 153 C SER A 10 -0.631 -0.315 -2.879 1.00 0.00 C ATOM 154 O SER A 10 -1.023 -1.419 -2.552 1.00 0.00 O ATOM 155 CB SER A 10 1.491 -0.730 -1.627 1.00 0.00 C ATOM 156 OG SER A 10 2.106 -1.406 -2.716 1.00 0.00 O ATOM 0 H SER A 10 0.122 0.747 -0.120 1.00 0.00 H new ATOM 0 HA SER A 10 1.095 0.980 -2.875 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.250 -0.281 -0.987 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.934 -1.437 -1.013 1.00 0.00 H new ATOM 0 HG SER A 10 2.709 -2.098 -2.373 1.00 0.00 H new ATOM 162 N GLU A 11 -1.207 0.348 -3.847 1.00 0.00 N ATOM 163 CA GLU A 11 -2.363 -0.243 -4.566 1.00 0.00 C ATOM 164 C GLU A 11 -1.868 -1.131 -5.708 1.00 0.00 C ATOM 165 O GLU A 11 -2.383 -1.090 -6.806 1.00 0.00 O ATOM 166 CB GLU A 11 -3.254 0.868 -5.130 1.00 0.00 C ATOM 167 CG GLU A 11 -4.691 0.358 -5.289 1.00 0.00 C ATOM 168 CD GLU A 11 -4.728 -0.808 -6.279 1.00 0.00 C ATOM 169 OE1 GLU A 11 -4.790 -0.548 -7.469 1.00 0.00 O ATOM 170 OE2 GLU A 11 -4.689 -1.942 -5.830 1.00 0.00 O ATOM 0 H GLU A 11 -0.923 1.274 -4.168 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.941 -0.846 -3.866 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.237 1.732 -4.465 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.869 1.200 -6.094 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.080 0.037 -4.323 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.335 1.164 -5.641 1.00 0.00 H new ATOM 177 N ARG A 12 -0.886 -1.948 -5.455 1.00 0.00 N ATOM 178 CA ARG A 12 -0.391 -2.842 -6.522 1.00 0.00 C ATOM 179 C ARG A 12 -0.196 -4.271 -5.948 1.00 0.00 C ATOM 180 O ARG A 12 -1.141 -5.034 -5.950 1.00 0.00 O ATOM 181 CB ARG A 12 0.864 -2.241 -7.174 1.00 0.00 C ATOM 182 CG ARG A 12 0.464 -1.066 -8.074 1.00 0.00 C ATOM 183 CD ARG A 12 0.338 -1.529 -9.528 1.00 0.00 C ATOM 184 NE ARG A 12 1.566 -1.142 -10.276 1.00 0.00 N ATOM 185 CZ ARG A 12 2.627 -1.899 -10.225 1.00 0.00 C ATOM 186 NH1 ARG A 12 2.501 -3.192 -10.096 1.00 0.00 N ATOM 187 NH2 ARG A 12 3.813 -1.363 -10.304 1.00 0.00 N ATOM 0 H ARG A 12 -0.410 -2.032 -4.557 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.122 -2.933 -7.326 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.559 -1.903 -6.405 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.381 -3.001 -7.760 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.483 -0.646 -7.736 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.208 -0.273 -8.001 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.200 -2.610 -9.567 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.540 -1.079 -9.990 1.00 0.00 H new ATOM 0 HE ARG A 12 1.577 -0.285 -10.828 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.573 -3.610 -10.035 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.331 -3.784 -10.056 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.910 -0.353 -10.406 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.643 -1.954 -10.264 1.00 0.00 H new