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= -4.04! C(o=-4!,f=-5.1!) 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 -6.988 4.565 -5.155 1.00 0.00 N ATOM 68 CA PRO A 5 -5.947 4.315 -6.191 1.00 0.00 C ATOM 69 C PRO A 5 -4.527 4.527 -5.654 1.00 0.00 C ATOM 70 O PRO A 5 -4.322 4.716 -4.471 1.00 0.00 O ATOM 71 CB PRO A 5 -6.261 5.342 -7.278 1.00 0.00 C ATOM 72 CG PRO A 5 -6.977 6.460 -6.589 1.00 0.00 C ATOM 73 CD PRO A 5 -7.618 5.884 -5.321 1.00 0.00 C ATOM 0 HA PRO A 5 -5.970 3.284 -6.543 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.348 5.698 -7.755 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.880 4.905 -8.061 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.283 7.262 -6.338 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.737 6.889 -7.242 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.433 6.523 -4.458 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -8.699 5.797 -5.428 1.00 0.00 H new ATOM 81 N GLU A 6 -3.544 4.488 -6.514 1.00 0.00 N ATOM 82 CA GLU A 6 -2.141 4.679 -6.063 1.00 0.00 C ATOM 83 C GLU A 6 -1.980 6.068 -5.439 1.00 0.00 C ATOM 84 O GLU A 6 -1.072 6.804 -5.767 1.00 0.00 O ATOM 85 CB GLU A 6 -1.196 4.544 -7.259 1.00 0.00 C ATOM 86 CG GLU A 6 -1.256 5.816 -8.108 1.00 0.00 C ATOM 87 CD GLU A 6 -1.240 5.444 -9.592 1.00 0.00 C ATOM 88 OE1 GLU A 6 -2.177 4.797 -10.031 1.00 0.00 O ATOM 89 OE2 GLU A 6 -0.291 5.812 -10.264 1.00 0.00 O ATOM 0 H GLU A 6 -3.657 4.331 -7.515 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.898 3.921 -5.319 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.177 4.374 -6.912 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.476 3.680 -7.861 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.159 6.379 -7.874 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.409 6.461 -7.875 1.00 0.00 H new ATOM 96 N ASN A 7 -2.849 6.425 -4.534 1.00 0.00 N ATOM 97 CA ASN A 7 -2.746 7.753 -3.883 1.00 0.00 C ATOM 98 C ASN A 7 -3.094 7.618 -2.403 1.00 0.00 C ATOM 99 O ASN A 7 -3.717 8.478 -1.813 1.00 0.00 O ATOM 100 CB ASN A 7 -3.706 8.739 -4.553 1.00 0.00 C ATOM 101 CG ASN A 7 -3.285 8.977 -5.995 1.00 0.00 C ATOM 102 OD1 ASN A 7 -2.215 8.579 -6.411 1.00 0.00 O ATOM 103 ND2 ASN A 7 -4.094 9.622 -6.776 1.00 0.00 N ATOM 0 H ASN A 7 -3.629 5.848 -4.219 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.727 8.128 -3.985 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.723 8.347 -4.522 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.711 9.682 -4.007 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.834 9.798 -7.746 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.991 9.953 -6.420 1.00 0.00 H new ATOM 110 N TYR A 8 -2.686 6.539 -1.806 1.00 0.00 N ATOM 111 CA TYR A 8 -2.973 6.319 -0.360 1.00 0.00 C ATOM 112 C TYR A 8 -2.016 5.251 0.175 1.00 0.00 C ATOM 113 O TYR A 8 -1.407 5.408 1.216 1.00 0.00 O ATOM 114 CB TYR A 8 -4.422 5.851 -0.193 1.00 0.00 C ATOM 115 CG TYR A 8 -4.543 4.994 1.044 1.00 0.00 C ATOM 116 CD1 TYR A 8 -4.064 5.464 2.273 1.00 0.00 C ATOM 117 CD2 TYR A 8 -5.137 3.729 0.962 1.00 0.00 C ATOM 118 CE1 TYR A 8 -4.179 4.668 3.419 1.00 0.00 C ATOM 119 CE2 TYR A 8 -5.252 2.933 2.108 1.00 0.00 C ATOM 120 CZ TYR A 8 -4.774 3.403 3.336 1.00 0.00 C ATOM 121 OH TYR A 8 -4.888 2.618 4.465 1.00 0.00 O ATOM 0 H TYR A 8 -2.161 5.791 -2.259 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.834 7.247 0.195 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.085 6.712 -0.116 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.735 5.285 -1.071 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.606 6.440 2.337 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.507 3.367 0.014 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.809 5.030 4.367 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.709 1.957 2.044 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.325 1.772 4.233 1.00 0.00 H new ATOM 131 N PHE A 9 -1.881 4.169 -0.538 1.00 0.00 N ATOM 132 CA PHE A 9 -0.967 3.078 -0.098 1.00 0.00 C ATOM 133 C PHE A 9 -0.375 2.405 -1.330 1.00 0.00 C ATOM 134 O PHE A 9 -0.383 2.950 -2.415 1.00 0.00 O ATOM 135 CB PHE A 9 -1.753 2.048 0.724 1.00 0.00 C ATOM 136 CG PHE A 9 -2.330 0.987 -0.189 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.098 1.360 -1.299 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.097 -0.369 0.076 1.00 0.00 C ATOM 139 CE1 PHE A 9 -3.633 0.379 -2.142 1.00 0.00 C ATOM 140 CE2 PHE A 9 -2.632 -1.349 -0.768 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.400 -0.975 -1.877 1.00 0.00 C ATOM 0 H PHE A 9 -2.370 3.992 -1.416 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.168 3.491 0.518 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.099 1.586 1.464 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.555 2.543 1.272 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.278 2.405 -1.505 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.505 -0.658 0.932 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.226 0.667 -2.997 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.452 -2.394 -0.564 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.813 -1.731 -2.528 1.00 0.00 H new ATOM 151 N SER A 10 0.128 1.219 -1.172 1.00 0.00 N ATOM 152 CA SER A 10 0.710 0.504 -2.338 1.00 0.00 C ATOM 153 C SER A 10 -0.435 -0.087 -3.162 1.00 0.00 C ATOM 154 O SER A 10 -0.990 -1.114 -2.825 1.00 0.00 O ATOM 155 CB SER A 10 1.625 -0.619 -1.847 1.00 0.00 C ATOM 156 OG SER A 10 2.506 -0.104 -0.855 1.00 0.00 O ATOM 0 H SER A 10 0.162 0.712 -0.288 1.00 0.00 H new ATOM 0 HA SER A 10 1.294 1.193 -2.948 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.031 -1.435 -1.435 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.196 -1.030 -2.680 1.00 0.00 H new ATOM 0 HG SER A 10 3.094 -0.820 -0.536 1.00 0.00 H new ATOM 162 N GLU A 11 -0.806 0.566 -4.228 1.00 0.00 N ATOM 163 CA GLU A 11 -1.923 0.058 -5.056 1.00 0.00 C ATOM 164 C GLU A 11 -1.425 -1.076 -5.953 1.00 0.00 C ATOM 165 O GLU A 11 -1.362 -0.950 -7.160 1.00 0.00 O ATOM 166 CB GLU A 11 -2.482 1.198 -5.914 1.00 0.00 C ATOM 167 CG GLU A 11 -3.579 0.665 -6.843 1.00 0.00 C ATOM 168 CD GLU A 11 -4.388 -0.419 -6.126 1.00 0.00 C ATOM 169 OE1 GLU A 11 -3.948 -1.557 -6.129 1.00 0.00 O ATOM 170 OE2 GLU A 11 -5.432 -0.092 -5.585 1.00 0.00 O ATOM 0 H GLU A 11 -0.379 1.432 -4.558 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.712 -0.323 -4.408 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.886 1.982 -5.273 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.682 1.647 -6.502 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.236 1.479 -7.148 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.133 0.258 -7.750 1.00 0.00 H new ATOM 177 N ARG A 12 -1.085 -2.190 -5.366 1.00 0.00 N ATOM 178 CA ARG A 12 -0.608 -3.346 -6.160 1.00 0.00 C ATOM 179 C ARG A 12 -0.752 -4.619 -5.319 1.00 0.00 C ATOM 180 O ARG A 12 -1.458 -5.534 -5.695 1.00 0.00 O ATOM 181 CB ARG A 12 0.846 -3.120 -6.604 1.00 0.00 C ATOM 182 CG ARG A 12 1.573 -4.462 -6.760 1.00 0.00 C ATOM 183 CD ARG A 12 0.867 -5.303 -7.826 1.00 0.00 C ATOM 184 NE ARG A 12 0.923 -4.594 -9.135 1.00 0.00 N ATOM 185 CZ ARG A 12 1.274 -5.240 -10.213 1.00 0.00 C ATOM 186 NH1 ARG A 12 1.039 -6.519 -10.314 1.00 0.00 N ATOM 187 NH2 ARG A 12 1.861 -4.606 -11.191 1.00 0.00 N ATOM 0 H ARG A 12 -1.119 -2.346 -4.359 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.209 -3.456 -7.063 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.864 -2.578 -7.549 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.365 -2.501 -5.872 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.612 -4.294 -7.043 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.584 -4.995 -5.809 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.344 -6.280 -7.909 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.170 -5.478 -7.539 1.00 0.00 H new ATOM 0 HE ARG A 12 0.687 -3.603 -9.189 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.580 -7.015 -9.550 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.314 -7.023 -11.157 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.045 -3.606 -11.113 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.136 -5.111 -12.034 1.00 0.00 H new