USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 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 5 HIS : no HD1:sc= -0.914 X(o=-0.91,f=-0.47) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -96:sc= 2.06 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -5.005 2.595 -2.067 1.00 0.00 N ATOM 11 CA ARG A 2 -3.940 1.643 -2.129 1.00 0.00 C ATOM 12 C ARG A 2 -2.850 2.500 -1.596 1.00 0.00 C ATOM 13 O ARG A 2 -3.015 3.721 -1.578 1.00 0.00 O ATOM 14 CB ARG A 2 -3.580 1.148 -3.554 1.00 0.00 C ATOM 15 CG ARG A 2 -3.550 2.246 -4.633 1.00 0.00 C ATOM 16 CD ARG A 2 -3.246 1.712 -6.042 1.00 0.00 C ATOM 17 NE ARG A 2 -1.802 1.312 -6.137 1.00 0.00 N ATOM 18 CZ ARG A 2 -1.260 0.844 -7.304 1.00 0.00 C ATOM 19 NH1 ARG A 2 -2.052 0.580 -8.384 1.00 0.00 N ATOM 20 NH2 ARG A 2 0.087 0.649 -7.399 1.00 0.00 N ATOM 0 HA ARG A 2 -4.163 0.712 -1.608 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.603 0.666 -3.519 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.301 0.386 -3.851 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.512 2.757 -4.647 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.798 2.988 -4.364 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.884 0.856 -6.262 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.470 2.476 -6.786 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.209 1.391 -5.311 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.059 0.731 -8.327 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.637 0.232 -9.248 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.689 0.852 -6.601 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.492 0.300 -8.268 1.00 0.00 H new ATOM 34 N CYS A 3 -1.744 1.895 -1.132 1.00 0.00 N ATOM 35 CA CYS A 3 -0.629 2.606 -0.577 1.00 0.00 C ATOM 36 C CYS A 3 0.527 1.993 -1.300 1.00 0.00 C ATOM 37 O CYS A 3 0.688 0.773 -1.283 1.00 0.00 O ATOM 38 CB CYS A 3 -0.506 2.370 0.951 1.00 0.00 C ATOM 39 SG CYS A 3 0.599 3.523 1.815 1.00 0.00 S ATOM 0 H CYS A 3 -1.618 0.883 -1.142 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.706 3.687 -0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.499 2.439 1.396 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.151 1.353 1.120 1.00 0.00 H new ATOM 44 N CYS A 4 1.357 2.807 -1.977 1.00 0.00 N ATOM 45 CA CYS A 4 2.376 2.275 -2.836 1.00 0.00 C ATOM 46 C CYS A 4 3.483 3.277 -2.782 1.00 0.00 C ATOM 47 O CYS A 4 3.633 4.122 -3.660 1.00 0.00 O ATOM 48 CB CYS A 4 1.888 2.053 -4.297 1.00 0.00 C ATOM 49 SG CYS A 4 3.141 1.319 -5.403 1.00 0.00 S ATOM 0 H CYS A 4 1.326 3.826 -1.932 1.00 0.00 H new ATOM 0 HA CYS A 4 2.687 1.285 -2.501 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.011 1.406 -4.281 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.570 3.010 -4.711 1.00 0.00 H new ATOM 54 N HIS A 5 4.287 3.197 -1.714 1.00 0.00 N ATOM 55 CA HIS A 5 5.562 3.825 -1.601 1.00 0.00 C ATOM 56 C HIS A 5 6.095 2.962 -0.492 1.00 0.00 C ATOM 57 O HIS A 5 5.255 2.341 0.165 1.00 0.00 O ATOM 58 CB HIS A 5 5.533 5.325 -1.207 1.00 0.00 C ATOM 59 CG HIS A 5 4.448 5.702 -0.230 1.00 0.00 C ATOM 60 ND1 HIS A 5 3.322 6.389 -0.599 1.00 0.00 N ATOM 61 CD2 HIS A 5 4.371 5.504 1.105 1.00 0.00 C ATOM 62 CE1 HIS A 5 2.594 6.614 0.485 1.00 0.00 C ATOM 63 NE2 HIS A 5 3.212 6.092 1.535 1.00 0.00 N ATOM 0 H HIS A 5 4.034 2.664 -0.882 1.00 0.00 H new ATOM 0 HA HIS A 5 6.130 3.874 -2.530 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.498 5.592 -0.777 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.411 5.921 -2.111 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.090 4.980 1.718 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.650 7.138 0.509 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.880 6.123 2.499 1.00 0.00 H new ATOM 71 N PRO A 6 7.390 2.814 -0.215 1.00 0.00 N ATOM 72 CA PRO A 6 7.849 1.742 0.665 1.00 0.00 C ATOM 73 C PRO A 6 7.476 1.970 2.105 1.00 0.00 C ATOM 74 O PRO A 6 7.462 1.017 2.882 1.00 0.00 O ATOM 75 CB PRO A 6 9.371 1.749 0.508 1.00 0.00 C ATOM 76 CG PRO A 6 9.576 2.203 -0.939 1.00 0.00 C ATOM 77 CD PRO A 6 8.457 3.231 -1.134 1.00 0.00 C ATOM 0 HA PRO A 6 7.387 0.792 0.396 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.845 2.431 1.214 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.798 0.761 0.684 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.561 2.644 -1.089 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.489 1.373 -1.640 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.803 4.239 -0.905 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.107 3.241 -2.166 1.00 0.00 H new ATOM 85 N ALA A 7 7.148 3.229 2.471 1.00 0.00 N ATOM 86 CA ALA A 7 6.837 3.634 3.824 1.00 0.00 C ATOM 87 C ALA A 7 5.483 3.130 4.243 1.00 0.00 C ATOM 88 O ALA A 7 5.098 3.259 5.403 1.00 0.00 O ATOM 89 CB ALA A 7 6.832 5.167 3.988 1.00 0.00 C ATOM 0 H ALA A 7 7.096 3.998 1.802 1.00 0.00 H new ATOM 0 HA ALA A 7 7.619 3.203 4.450 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.593 5.422 5.021 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.815 5.563 3.734 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.084 5.601 3.325 1.00 0.00 H new ATOM 95 N CYS A 8 4.736 2.517 3.303 1.00 0.00 N ATOM 96 CA CYS A 8 3.477 1.886 3.594 1.00 0.00 C ATOM 97 C CYS A 8 3.702 0.641 4.403 1.00 0.00 C ATOM 98 O CYS A 8 2.839 0.253 5.185 1.00 0.00 O ATOM 99 CB CYS A 8 2.742 1.464 2.314 1.00 0.00 C ATOM 100 SG CYS A 8 2.420 2.881 1.240 1.00 0.00 S ATOM 0 H CYS A 8 5.009 2.457 2.322 1.00 0.00 H new ATOM 0 HA CYS A 8 2.878 2.615 4.139 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.338 0.727 1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.800 0.983 2.576 1.00 0.00 H new ATOM 105 N GLY A 9 4.872 -0.017 4.240 1.00 0.00 N ATOM 106 CA GLY A 9 5.296 -1.105 5.091 1.00 0.00 C ATOM 107 C GLY A 9 4.401 -2.301 4.963 1.00 0.00 C ATOM 108 O GLY A 9 4.518 -3.086 4.028 1.00 0.00 O ATOM 0 H GLY A 9 5.540 0.209 3.503 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.317 -1.388 4.836 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.308 -0.770 6.128 1.00 0.00 H new ATOM 112 N LYS A 10 3.449 -2.448 5.912 1.00 0.00 N ATOM 113 CA LYS A 10 2.595 -3.604 6.029 1.00 0.00 C ATOM 114 C LYS A 10 1.312 -3.370 5.304 1.00 0.00 C ATOM 115 O LYS A 10 0.414 -4.208 5.288 1.00 0.00 O ATOM 116 CB LYS A 10 2.247 -3.909 7.505 1.00 0.00 C ATOM 117 CG LYS A 10 3.488 -4.101 8.395 1.00 0.00 C ATOM 118 CD LYS A 10 3.161 -4.338 9.881 1.00 0.00 C ATOM 119 CE LYS A 10 2.551 -3.110 10.577 1.00 0.00 C ATOM 120 NZ LYS A 10 2.342 -3.360 12.022 1.00 0.00 N ATOM 0 H LYS A 10 3.266 -1.739 6.623 1.00 0.00 H new ATOM 0 HA LYS A 10 3.140 -4.446 5.601 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.644 -3.094 7.905 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.634 -4.810 7.548 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.064 -4.947 8.021 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.124 -3.220 8.309 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.467 -5.175 9.963 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.073 -4.627 10.404 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.209 -2.251 10.446 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.600 -2.858 10.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.930 -2.514 12.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.695 -4.165 12.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.254 -3.576 12.472 1.00 0.00 H new ATOM 134 N TYR A 11 1.227 -2.188 4.693 1.00 0.00 N ATOM 135 CA TYR A 11 0.056 -1.712 3.998 1.00 0.00 C ATOM 136 C TYR A 11 0.448 -1.554 2.563 1.00 0.00 C ATOM 137 O TYR A 11 -0.295 -0.971 1.775 1.00 0.00 O ATOM 138 CB TYR A 11 -0.450 -0.334 4.509 1.00 0.00 C ATOM 139 CG TYR A 11 -0.535 -0.331 6.015 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.273 -1.311 6.704 1.00 0.00 C ATOM 141 CD2 TYR A 11 0.191 0.616 6.760 1.00 0.00 C ATOM 142 CE1 TYR A 11 -1.239 -1.376 8.102 1.00 0.00 C ATOM 143 CE2 TYR A 11 0.228 0.553 8.157 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.476 -0.452 8.829 1.00 0.00 C ATOM 145 OH TYR A 11 -0.388 -0.535 10.232 1.00 0.00 O ATOM 0 H TYR A 11 2.001 -1.524 4.674 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.751 -2.426 4.158 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.224 0.455 4.175 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.430 -0.118 4.083 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.871 -2.019 6.150 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.726 1.401 6.247 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.801 -2.139 8.621 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.799 1.279 8.716 1.00 0.00 H new ATOM 0 HH TYR A 11 0.184 0.186 10.567 1.00 0.00 H new ATOM 155 N TYR A 12 1.646 -2.064 2.199 1.00 0.00 N ATOM 156 CA TYR A 12 2.271 -1.895 0.910 1.00 0.00 C ATOM 157 C TYR A 12 1.480 -2.679 -0.095 1.00 0.00 C ATOM 158 O TYR A 12 1.476 -3.908 -0.091 1.00 0.00 O ATOM 159 CB TYR A 12 3.745 -2.384 0.948 1.00 0.00 C ATOM 160 CG TYR A 12 4.561 -2.052 -0.275 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.706 -0.724 -0.707 1.00 0.00 C ATOM 162 CD2 TYR A 12 5.281 -3.063 -0.939 1.00 0.00 C ATOM 163 CE1 TYR A 12 5.575 -0.409 -1.758 1.00 0.00 C ATOM 164 CE2 TYR A 12 6.146 -2.751 -1.997 1.00 0.00 C ATOM 165 CZ TYR A 12 6.302 -1.418 -2.399 1.00 0.00 C ATOM 166 OH TYR A 12 7.183 -1.060 -3.442 1.00 0.00 O ATOM 0 H TYR A 12 2.210 -2.625 2.837 1.00 0.00 H new ATOM 0 HA TYR A 12 2.284 -0.840 0.636 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.233 -1.949 1.820 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.749 -3.465 1.086 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.142 0.061 -0.224 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.166 -4.091 -0.630 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.685 0.617 -2.076 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.691 -3.536 -2.501 1.00 0.00 H new ATOM 0 HH TYR A 12 7.620 -1.865 -3.792 1.00 0.00 H new ATOM 176 N SER A 13 0.739 -1.945 -0.940 1.00 0.00 N ATOM 177 CA SER A 13 -0.336 -2.478 -1.711 1.00 0.00 C ATOM 178 C SER A 13 -0.166 -1.875 -3.066 1.00 0.00 C ATOM 179 O SER A 13 -1.056 -1.227 -3.612 1.00 0.00 O ATOM 180 CB SER A 13 -1.710 -2.123 -1.072 1.00 0.00 C ATOM 181 OG SER A 13 -1.686 -0.849 -0.426 1.00 0.00 O ATOM 0 H SER A 13 0.893 -0.948 -1.091 1.00 0.00 H new ATOM 0 HA SER A 13 -0.320 -3.567 -1.758 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.480 -2.124 -1.844 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.983 -2.891 -0.349 1.00 0.00 H new ATOM 0 HG SER A 13 -1.517 -0.971 0.532 1.00 0.00 H new ATOM 187 N CYS A 14 1.000 -2.127 -3.690 1.00 0.00 N ATOM 188 CA CYS A 14 1.235 -1.749 -5.066 1.00 0.00 C ATOM 189 C CYS A 14 0.565 -2.776 -6.007 1.00 0.00 C ATOM 190 O CYS A 14 1.230 -3.396 -6.842 1.00 0.00 O ATOM 191 CB CYS A 14 2.732 -1.696 -5.441 1.00 0.00 C ATOM 192 SG CYS A 14 3.653 -0.434 -4.518 1.00 0.00 S ATOM 0 H CYS A 14 1.790 -2.595 -3.245 1.00 0.00 H new ATOM 0 HA CYS A 14 0.816 -0.749 -5.178 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.181 -2.672 -5.257 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.826 -1.498 -6.509 1.00 0.00 H new