USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 71 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 4 ASN : amide:sc= 0.242 K(o=0.24,f=-0.31) USER MOD Single : A 10 HIS : no HD1:sc= -0.716 X(o=-0.72,f=-0.54) USER MOD Single : A 11 TYR OH : rot 121:sc= 1.38 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -3.917 1.339 3.924 1.00 0.00 N ATOM 19 CA CYS A 2 -3.572 0.180 3.047 1.00 0.00 C ATOM 20 C CYS A 2 -2.531 -0.631 3.835 1.00 0.00 C ATOM 21 O CYS A 2 -1.934 -0.119 4.766 1.00 0.00 O ATOM 22 CB CYS A 2 -2.997 0.723 1.748 1.00 0.00 C ATOM 23 SG CYS A 2 -3.067 -0.293 0.254 1.00 0.00 S ATOM 0 HA CYS A 2 -4.426 -0.447 2.792 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.509 1.661 1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.950 0.966 1.930 1.00 0.00 H new ATOM 28 N CYS A 3 -2.331 -1.866 3.448 1.00 0.00 N ATOM 29 CA CYS A 3 -1.337 -2.718 4.175 1.00 0.00 C ATOM 30 C CYS A 3 -0.866 -3.928 3.350 1.00 0.00 C ATOM 31 O CYS A 3 -1.044 -5.071 3.728 1.00 0.00 O ATOM 32 CB CYS A 3 -1.998 -3.172 5.496 1.00 0.00 C ATOM 33 SG CYS A 3 -0.894 -3.840 6.761 1.00 0.00 S ATOM 0 H CYS A 3 -2.807 -2.319 2.668 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.438 -2.132 4.366 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.530 -2.321 5.922 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.746 -3.930 5.261 1.00 0.00 H new ATOM 38 N ASN A 4 -0.270 -3.614 2.232 1.00 0.00 N ATOM 39 CA ASN A 4 0.262 -4.661 1.294 1.00 0.00 C ATOM 40 C ASN A 4 1.647 -4.238 0.756 1.00 0.00 C ATOM 41 O ASN A 4 2.051 -3.106 0.937 1.00 0.00 O ATOM 42 CB ASN A 4 -0.737 -4.829 0.129 1.00 0.00 C ATOM 43 CG ASN A 4 -2.101 -5.264 0.682 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.242 -6.326 1.254 1.00 0.00 O ATOM 45 ND2 ASN A 4 -3.130 -4.475 0.532 1.00 0.00 N ATOM 0 H ASN A 4 -0.123 -2.655 1.917 1.00 0.00 H new ATOM 0 HA ASN A 4 0.377 -5.608 1.821 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.837 -3.891 -0.417 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.366 -5.571 -0.578 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.042 -4.752 0.894 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.022 -3.581 0.053 1.00 0.00 H new ATOM 52 N PRO A 5 2.346 -5.146 0.110 1.00 0.00 N ATOM 53 CA PRO A 5 3.531 -4.799 -0.730 1.00 0.00 C ATOM 54 C PRO A 5 3.020 -3.977 -1.921 1.00 0.00 C ATOM 55 O PRO A 5 3.720 -3.149 -2.470 1.00 0.00 O ATOM 56 CB PRO A 5 4.158 -6.131 -1.146 1.00 0.00 C ATOM 57 CG PRO A 5 3.316 -7.253 -0.506 1.00 0.00 C ATOM 58 CD PRO A 5 2.067 -6.611 0.119 1.00 0.00 C ATOM 0 HA PRO A 5 4.286 -4.201 -0.219 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.167 -6.229 -2.232 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.194 -6.189 -0.812 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.031 -7.991 -1.256 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.895 -7.778 0.253 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.171 -6.847 -0.456 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.900 -6.976 1.133 1.00 0.00 H new ATOM 66 N ALA A 6 1.788 -4.261 -2.264 1.00 0.00 N ATOM 67 CA ALA A 6 1.103 -3.570 -3.396 1.00 0.00 C ATOM 68 C ALA A 6 0.794 -2.133 -2.959 1.00 0.00 C ATOM 69 O ALA A 6 0.720 -1.234 -3.775 1.00 0.00 O ATOM 70 CB ALA A 6 -0.193 -4.319 -3.725 1.00 0.00 C ATOM 0 H ALA A 6 1.216 -4.962 -1.793 1.00 0.00 H new ATOM 0 HA ALA A 6 1.734 -3.554 -4.285 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.701 -3.822 -4.551 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.042 -5.345 -4.008 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.843 -4.324 -2.850 1.00 0.00 H new ATOM 76 N CYS A 7 0.626 -1.973 -1.668 1.00 0.00 N ATOM 77 CA CYS A 7 0.324 -0.642 -1.081 1.00 0.00 C ATOM 78 C CYS A 7 1.562 0.253 -1.067 1.00 0.00 C ATOM 79 O CYS A 7 1.489 1.353 -0.561 1.00 0.00 O ATOM 80 CB CYS A 7 -0.160 -0.822 0.335 1.00 0.00 C ATOM 81 SG CYS A 7 -1.697 -1.725 0.619 1.00 0.00 S ATOM 0 H CYS A 7 0.688 -2.730 -0.987 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.442 -0.167 -1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.628 -1.329 0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.273 0.169 0.774 1.00 0.00 H new ATOM 86 N GLY A 8 2.655 -0.232 -1.609 1.00 0.00 N ATOM 87 CA GLY A 8 3.932 0.555 -1.655 1.00 0.00 C ATOM 88 C GLY A 8 3.717 2.056 -1.935 1.00 0.00 C ATOM 89 O GLY A 8 4.476 2.891 -1.483 1.00 0.00 O ATOM 0 H GLY A 8 2.717 -1.159 -2.030 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.454 0.441 -0.705 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.579 0.138 -2.427 1.00 0.00 H new ATOM 93 N ARG A 9 2.675 2.336 -2.677 1.00 0.00 N ATOM 94 CA ARG A 9 2.307 3.728 -3.050 1.00 0.00 C ATOM 95 C ARG A 9 1.572 4.478 -1.922 1.00 0.00 C ATOM 96 O ARG A 9 1.901 5.610 -1.628 1.00 0.00 O ATOM 97 CB ARG A 9 1.417 3.652 -4.296 1.00 0.00 C ATOM 98 CG ARG A 9 2.118 2.945 -5.466 1.00 0.00 C ATOM 99 CD ARG A 9 3.274 3.804 -5.960 1.00 0.00 C ATOM 100 NE ARG A 9 3.909 3.118 -7.128 1.00 0.00 N ATOM 101 CZ ARG A 9 4.966 3.616 -7.720 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.498 4.734 -7.303 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.465 2.962 -8.733 1.00 0.00 N ATOM 0 H ARG A 9 2.044 1.627 -3.051 1.00 0.00 H new ATOM 0 HA ARG A 9 3.221 4.291 -3.242 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.497 3.121 -4.052 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.133 4.660 -4.600 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.486 1.970 -5.147 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.410 2.769 -6.276 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.915 4.792 -6.250 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.004 3.951 -5.164 1.00 0.00 H new ATOM 0 HE ARG A 9 3.510 2.244 -7.471 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.090 5.228 -6.509 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.321 5.113 -7.771 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.032 2.091 -9.041 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.288 3.322 -9.217 1.00 0.00 H new ATOM 117 N HIS A 10 0.602 3.822 -1.330 1.00 0.00 N ATOM 118 CA HIS A 10 -0.201 4.431 -0.221 1.00 0.00 C ATOM 119 C HIS A 10 -0.275 3.525 1.032 1.00 0.00 C ATOM 120 O HIS A 10 -1.305 3.368 1.658 1.00 0.00 O ATOM 121 CB HIS A 10 -1.594 4.724 -0.830 1.00 0.00 C ATOM 122 CG HIS A 10 -2.533 5.359 0.196 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.428 6.547 0.693 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.656 4.829 0.799 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.393 6.750 1.533 1.00 0.00 C ATOM 126 NE2 HIS A 10 -4.183 5.708 1.630 1.00 0.00 N ATOM 0 H HIS A 10 0.328 2.870 -1.574 1.00 0.00 H new ATOM 0 HA HIS A 10 0.267 5.344 0.148 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.485 5.390 -1.686 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.032 3.797 -1.201 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.047 3.839 0.617 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.530 7.667 2.087 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.013 5.602 2.213 1.00 0.00 H new ATOM 134 N TYR A 11 0.849 2.948 1.360 1.00 0.00 N ATOM 135 CA TYR A 11 0.943 2.043 2.554 1.00 0.00 C ATOM 136 C TYR A 11 0.848 2.888 3.816 1.00 0.00 C ATOM 137 O TYR A 11 1.195 4.054 3.819 1.00 0.00 O ATOM 138 CB TYR A 11 2.276 1.309 2.513 1.00 0.00 C ATOM 139 CG TYR A 11 2.546 0.424 3.741 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.153 0.956 4.864 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.202 -0.912 3.736 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.414 0.164 5.961 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.464 -1.704 4.833 1.00 0.00 C ATOM 144 CZ TYR A 11 3.072 -1.172 5.952 1.00 0.00 C ATOM 145 OH TYR A 11 3.336 -1.968 7.049 1.00 0.00 O ATOM 0 H TYR A 11 1.723 3.064 0.846 1.00 0.00 H new ATOM 0 HA TYR A 11 0.133 1.314 2.546 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.309 0.688 1.618 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.079 2.041 2.423 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.425 2.001 4.881 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.724 -1.340 2.867 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.889 0.591 6.832 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.191 -2.749 4.817 1.00 0.00 H new ATOM 0 HH TYR A 11 2.498 -2.350 7.385 1.00 0.00 H new ATOM 155 N SER A 12 0.381 2.242 4.849 1.00 0.00 N ATOM 156 CA SER A 12 0.217 2.922 6.172 1.00 0.00 C ATOM 157 C SER A 12 -0.226 1.908 7.235 1.00 0.00 C ATOM 158 O SER A 12 -1.352 1.935 7.695 1.00 0.00 O ATOM 159 CB SER A 12 -0.835 4.047 6.012 1.00 0.00 C ATOM 160 OG SER A 12 -0.874 4.697 7.275 1.00 0.00 O ATOM 0 H SER A 12 0.102 1.261 4.836 1.00 0.00 H new ATOM 0 HA SER A 12 1.165 3.351 6.497 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.553 4.741 5.220 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.811 3.640 5.747 1.00 0.00 H new ATOM 0 HG SER A 12 -1.525 5.429 7.246 1.00 0.00 H new ATOM 166 N CYS A 13 0.680 1.035 7.598 1.00 0.00 N ATOM 167 CA CYS A 13 0.352 0.002 8.629 1.00 0.00 C ATOM 168 C CYS A 13 1.642 -0.564 9.242 1.00 0.00 C ATOM 169 O CYS A 13 1.671 -1.645 9.798 1.00 0.00 O ATOM 170 CB CYS A 13 -0.459 -1.109 7.953 1.00 0.00 C ATOM 171 SG CYS A 13 0.402 -2.301 6.904 1.00 0.00 S ATOM 0 H CYS A 13 1.629 0.992 7.227 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.232 0.446 9.435 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.970 -1.668 8.737 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.230 -0.633 7.347 1.00 0.00 H new