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= -0.639 K(o=-0.64,f=-2.6) 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 -6.519 4.232 -6.030 1.00 0.00 N ATOM 68 CA PRO A 5 -5.764 4.636 -7.250 1.00 0.00 C ATOM 69 C PRO A 5 -4.345 5.105 -6.915 1.00 0.00 C ATOM 70 O PRO A 5 -4.010 6.262 -7.081 1.00 0.00 O ATOM 71 CB PRO A 5 -6.586 5.791 -7.825 1.00 0.00 C ATOM 72 CG PRO A 5 -7.331 6.368 -6.666 1.00 0.00 C ATOM 73 CD PRO A 5 -7.532 5.235 -5.656 1.00 0.00 C ATOM 0 HA PRO A 5 -5.641 3.806 -7.945 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.942 6.538 -8.288 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.271 5.439 -8.596 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.772 7.189 -6.218 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.290 6.773 -6.987 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.389 5.583 -4.633 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -8.540 4.824 -5.714 1.00 0.00 H new ATOM 81 N GLU A 6 -3.511 4.218 -6.440 1.00 0.00 N ATOM 82 CA GLU A 6 -2.118 4.608 -6.086 1.00 0.00 C ATOM 83 C GLU A 6 -2.107 6.051 -5.574 1.00 0.00 C ATOM 84 O GLU A 6 -1.507 6.927 -6.164 1.00 0.00 O ATOM 85 CB GLU A 6 -1.222 4.480 -7.318 1.00 0.00 C ATOM 86 CG GLU A 6 0.235 4.646 -6.899 1.00 0.00 C ATOM 87 CD GLU A 6 1.128 3.787 -7.796 1.00 0.00 C ATOM 88 OE1 GLU A 6 0.811 3.663 -8.967 1.00 0.00 O ATOM 89 OE2 GLU A 6 2.113 3.269 -7.297 1.00 0.00 O ATOM 0 H GLU A 6 -3.737 3.236 -6.282 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.741 3.950 -5.304 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.369 3.508 -7.789 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.489 5.236 -8.056 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.528 5.693 -6.973 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.360 4.353 -5.857 1.00 0.00 H new ATOM 96 N ASN A 7 -2.764 6.295 -4.472 1.00 0.00 N ATOM 97 CA ASN A 7 -2.799 7.665 -3.900 1.00 0.00 C ATOM 98 C ASN A 7 -3.078 7.570 -2.404 1.00 0.00 C ATOM 99 O ASN A 7 -3.681 8.437 -1.805 1.00 0.00 O ATOM 100 CB ASN A 7 -3.893 8.490 -4.582 1.00 0.00 C ATOM 101 CG ASN A 7 -3.858 9.917 -4.063 1.00 0.00 C ATOM 102 OD1 ASN A 7 -2.873 10.360 -3.508 1.00 0.00 O ATOM 103 ND2 ASN A 7 -4.909 10.659 -4.227 1.00 0.00 N ATOM 0 H ASN A 7 -3.282 5.595 -3.941 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.839 8.154 -4.065 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.747 8.482 -5.662 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.870 8.047 -4.389 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.912 11.621 -3.889 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.733 10.280 -4.694 1.00 0.00 H new ATOM 110 N TYR A 8 -2.628 6.511 -1.809 1.00 0.00 N ATOM 111 CA TYR A 8 -2.830 6.304 -0.348 1.00 0.00 C ATOM 112 C TYR A 8 -1.827 5.256 0.126 1.00 0.00 C ATOM 113 O TYR A 8 -0.966 5.517 0.943 1.00 0.00 O ATOM 114 CB TYR A 8 -4.254 5.808 -0.089 1.00 0.00 C ATOM 115 CG TYR A 8 -4.573 5.937 1.380 1.00 0.00 C ATOM 116 CD1 TYR A 8 -5.062 7.147 1.886 1.00 0.00 C ATOM 117 CD2 TYR A 8 -4.378 4.848 2.237 1.00 0.00 C ATOM 118 CE1 TYR A 8 -5.355 7.268 3.250 1.00 0.00 C ATOM 119 CE2 TYR A 8 -4.671 4.969 3.601 1.00 0.00 C ATOM 120 CZ TYR A 8 -5.160 6.178 4.106 1.00 0.00 C ATOM 121 OH TYR A 8 -5.450 6.298 5.450 1.00 0.00 O ATOM 0 H TYR A 8 -2.118 5.763 -2.278 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.682 7.240 0.190 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.965 6.387 -0.678 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.351 4.769 -0.403 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.213 7.987 1.225 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.001 3.914 1.846 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.731 8.202 3.641 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.519 4.129 4.263 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.260 5.450 5.903 1.00 0.00 H new ATOM 131 N PHE A 9 -1.930 4.073 -0.409 1.00 0.00 N ATOM 132 CA PHE A 9 -0.986 2.985 -0.037 1.00 0.00 C ATOM 133 C PHE A 9 -0.460 2.353 -1.317 1.00 0.00 C ATOM 134 O PHE A 9 -0.489 2.950 -2.374 1.00 0.00 O ATOM 135 CB PHE A 9 -1.707 1.932 0.812 1.00 0.00 C ATOM 136 CG PHE A 9 -2.384 0.913 -0.079 1.00 0.00 C ATOM 137 CD1 PHE A 9 -2.976 1.314 -1.282 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.424 -0.434 0.304 1.00 0.00 C ATOM 139 CE1 PHE A 9 -3.609 0.371 -2.101 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.057 -1.377 -0.515 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.650 -0.974 -1.717 1.00 0.00 C ATOM 0 H PHE A 9 -2.637 3.811 -1.096 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.160 3.389 0.548 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.994 1.434 1.469 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.446 2.414 1.451 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.945 2.352 -1.579 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.966 -0.745 1.231 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.066 0.682 -3.029 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.088 -2.415 -0.219 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.139 -1.701 -2.348 1.00 0.00 H new ATOM 151 N SER A 10 0.019 1.154 -1.238 1.00 0.00 N ATOM 152 CA SER A 10 0.546 0.493 -2.462 1.00 0.00 C ATOM 153 C SER A 10 -0.628 -0.018 -3.298 1.00 0.00 C ATOM 154 O SER A 10 -1.319 -0.942 -2.917 1.00 0.00 O ATOM 155 CB SER A 10 1.443 -0.679 -2.064 1.00 0.00 C ATOM 156 OG SER A 10 2.514 -0.198 -1.262 1.00 0.00 O ATOM 0 H SER A 10 0.071 0.599 -0.384 1.00 0.00 H new ATOM 0 HA SER A 10 1.128 1.207 -3.045 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.867 -1.423 -1.514 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.833 -1.173 -2.954 1.00 0.00 H new ATOM 0 HG SER A 10 3.091 -0.947 -1.003 1.00 0.00 H new ATOM 162 N GLU A 11 -0.863 0.581 -4.438 1.00 0.00 N ATOM 163 CA GLU A 11 -1.991 0.136 -5.292 1.00 0.00 C ATOM 164 C GLU A 11 -1.575 -1.131 -6.029 1.00 0.00 C ATOM 165 O GLU A 11 -1.872 -1.329 -7.190 1.00 0.00 O ATOM 166 CB GLU A 11 -2.348 1.236 -6.293 1.00 0.00 C ATOM 167 CG GLU A 11 -3.371 0.707 -7.302 1.00 0.00 C ATOM 168 CD GLU A 11 -2.693 0.503 -8.659 1.00 0.00 C ATOM 169 OE1 GLU A 11 -2.184 1.474 -9.198 1.00 0.00 O ATOM 170 OE2 GLU A 11 -2.697 -0.618 -9.139 1.00 0.00 O ATOM 0 H GLU A 11 -0.318 1.359 -4.809 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.867 -0.069 -4.676 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.755 2.100 -5.768 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.451 1.572 -6.813 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.792 -0.234 -6.949 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.198 1.410 -7.399 1.00 0.00 H new ATOM 177 N ARG A 12 -0.889 -1.988 -5.337 1.00 0.00 N ATOM 178 CA ARG A 12 -0.433 -3.261 -5.935 1.00 0.00 C ATOM 179 C ARG A 12 -0.668 -4.391 -4.929 1.00 0.00 C ATOM 180 O ARG A 12 -0.541 -4.202 -3.735 1.00 0.00 O ATOM 181 CB ARG A 12 1.058 -3.169 -6.267 1.00 0.00 C ATOM 182 CG ARG A 12 1.256 -2.262 -7.482 1.00 0.00 C ATOM 183 CD ARG A 12 2.683 -2.419 -8.010 1.00 0.00 C ATOM 184 NE ARG A 12 2.709 -2.111 -9.467 1.00 0.00 N ATOM 185 CZ ARG A 12 3.594 -2.679 -10.238 1.00 0.00 C ATOM 186 NH1 ARG A 12 4.868 -2.512 -10.003 1.00 0.00 N ATOM 187 NH2 ARG A 12 3.207 -3.411 -11.246 1.00 0.00 N ATOM 0 H ARG A 12 -0.621 -1.855 -4.362 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.989 -3.460 -6.851 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.608 -2.775 -5.412 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.457 -4.162 -6.473 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.538 -2.519 -8.261 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.071 -1.223 -7.208 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.356 -1.750 -7.474 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.037 -3.435 -7.836 1.00 0.00 H new ATOM 0 HE ARG A 12 2.034 -1.456 -9.862 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.170 -1.937 -9.216 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.560 -2.956 -10.606 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.212 -3.539 -11.431 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.899 -3.855 -11.849 1.00 0.00 H new