USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 hydrogens (2 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 1 GLU N :NH3+ 131:sc= 0.0668 (180deg=-0.192) USER MOD Single : A 4 ASN : amide:sc= -0.549 K(o=-0.55,f=1.1) USER MOD Single : A 10 HIS : no HD1:sc= -3.88 X(o=-3.9,f=-4!) USER MOD Single : A 11 TYR OH : rot 122:sc= 1.41 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.774 2.904 5.636 1.00 0.00 N ATOM 2 CA GLU A 1 -5.335 2.720 5.288 1.00 0.00 C ATOM 3 C GLU A 1 -5.156 1.481 4.401 1.00 0.00 C ATOM 4 O GLU A 1 -6.092 0.742 4.164 1.00 0.00 O ATOM 5 CB GLU A 1 -4.489 2.537 6.571 1.00 0.00 C ATOM 6 CG GLU A 1 -4.926 1.262 7.344 1.00 0.00 C ATOM 7 CD GLU A 1 -4.039 1.074 8.589 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.092 1.945 9.442 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.353 0.065 8.619 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.867 3.053 6.661 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.150 3.731 5.130 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.309 2.056 5.359 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.001 3.609 4.752 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.434 2.465 6.309 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.599 3.412 7.212 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.971 1.347 7.641 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.848 0.389 6.696 1.00 0.00 H new ATOM 18 N CYS A 2 -3.941 1.306 3.943 1.00 0.00 N ATOM 19 CA CYS A 2 -3.599 0.144 3.069 1.00 0.00 C ATOM 20 C CYS A 2 -2.548 -0.654 3.857 1.00 0.00 C ATOM 21 O CYS A 2 -1.954 -0.133 4.785 1.00 0.00 O ATOM 22 CB CYS A 2 -3.036 0.681 1.761 1.00 0.00 C ATOM 23 SG CYS A 2 -3.112 -0.353 0.280 1.00 0.00 S ATOM 0 H CYS A 2 -3.160 1.931 4.142 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.452 -0.488 2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.555 1.613 1.538 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.989 0.933 1.933 1.00 0.00 H new ATOM 28 N CYS A 3 -2.337 -1.887 3.472 1.00 0.00 N ATOM 29 CA CYS A 3 -1.333 -2.725 4.202 1.00 0.00 C ATOM 30 C CYS A 3 -0.854 -3.932 3.378 1.00 0.00 C ATOM 31 O CYS A 3 -1.024 -5.076 3.755 1.00 0.00 O ATOM 32 CB CYS A 3 -1.990 -3.181 5.524 1.00 0.00 C ATOM 33 SG CYS A 3 -0.888 -3.842 6.794 1.00 0.00 S ATOM 0 H CYS A 3 -2.809 -2.347 2.694 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.439 -2.132 4.393 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.526 -2.332 5.948 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.734 -3.943 5.289 1.00 0.00 H new ATOM 38 N ASN A 4 -0.262 -3.613 2.259 1.00 0.00 N ATOM 39 CA ASN A 4 0.275 -4.656 1.324 1.00 0.00 C ATOM 40 C ASN A 4 1.653 -4.224 0.775 1.00 0.00 C ATOM 41 O ASN A 4 2.049 -3.088 0.950 1.00 0.00 O ATOM 42 CB ASN A 4 -0.725 -4.838 0.165 1.00 0.00 C ATOM 43 CG ASN A 4 -2.081 -5.278 0.732 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.952 -4.472 0.996 1.00 0.00 O ATOM 45 ND2 ASN A 4 -2.297 -6.548 0.936 1.00 0.00 N ATOM 0 H ASN A 4 -0.123 -2.653 1.943 1.00 0.00 H new ATOM 0 HA ASN A 4 0.401 -5.599 1.856 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.834 -3.904 -0.387 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.353 -5.583 -0.539 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.192 -6.859 1.314 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.571 -7.230 0.717 1.00 0.00 H new ATOM 52 N PRO A 5 2.354 -5.129 0.126 1.00 0.00 N ATOM 53 CA PRO A 5 3.522 -4.774 -0.733 1.00 0.00 C ATOM 54 C PRO A 5 2.985 -3.977 -1.930 1.00 0.00 C ATOM 55 O PRO A 5 3.672 -3.155 -2.506 1.00 0.00 O ATOM 56 CB PRO A 5 4.165 -6.103 -1.139 1.00 0.00 C ATOM 57 CG PRO A 5 3.347 -7.229 -0.477 1.00 0.00 C ATOM 58 CD PRO A 5 2.094 -6.597 0.151 1.00 0.00 C ATOM 0 HA PRO A 5 4.272 -4.156 -0.239 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.165 -6.214 -2.223 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.205 -6.142 -0.815 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.066 -7.981 -1.215 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.941 -7.735 0.284 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.198 -6.850 -0.415 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.939 -6.954 1.169 1.00 0.00 H new ATOM 66 N ALA A 6 1.748 -4.271 -2.245 1.00 0.00 N ATOM 67 CA ALA A 6 1.041 -3.602 -3.377 1.00 0.00 C ATOM 68 C ALA A 6 0.759 -2.152 -2.970 1.00 0.00 C ATOM 69 O ALA A 6 0.712 -1.273 -3.805 1.00 0.00 O ATOM 70 CB ALA A 6 -0.272 -4.344 -3.652 1.00 0.00 C ATOM 0 H ALA A 6 1.186 -4.965 -1.751 1.00 0.00 H new ATOM 0 HA ALA A 6 1.649 -3.617 -4.282 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.796 -3.863 -4.478 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.057 -5.380 -3.914 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.898 -4.318 -2.760 1.00 0.00 H new ATOM 76 N CYS A 7 0.584 -1.965 -1.683 1.00 0.00 N ATOM 77 CA CYS A 7 0.305 -0.621 -1.103 1.00 0.00 C ATOM 78 C CYS A 7 1.558 0.262 -1.103 1.00 0.00 C ATOM 79 O CYS A 7 1.515 1.358 -0.587 1.00 0.00 O ATOM 80 CB CYS A 7 -0.175 -0.802 0.317 1.00 0.00 C ATOM 81 SG CYS A 7 -1.689 -1.736 0.621 1.00 0.00 S ATOM 0 H CYS A 7 0.625 -2.715 -0.993 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.453 -0.129 -1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.627 -1.285 0.875 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.310 0.190 0.747 1.00 0.00 H new ATOM 86 N GLY A 8 2.629 -0.237 -1.673 1.00 0.00 N ATOM 87 CA GLY A 8 3.924 0.517 -1.743 1.00 0.00 C ATOM 88 C GLY A 8 3.810 2.030 -2.037 1.00 0.00 C ATOM 89 O GLY A 8 4.720 2.778 -1.738 1.00 0.00 O ATOM 0 H GLY A 8 2.661 -1.161 -2.105 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.448 0.389 -0.796 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.545 0.063 -2.515 1.00 0.00 H new ATOM 93 N ARG A 9 2.702 2.433 -2.609 1.00 0.00 N ATOM 94 CA ARG A 9 2.446 3.853 -2.952 1.00 0.00 C ATOM 95 C ARG A 9 1.678 4.589 -1.854 1.00 0.00 C ATOM 96 O ARG A 9 1.977 5.717 -1.511 1.00 0.00 O ATOM 97 CB ARG A 9 1.659 3.867 -4.262 1.00 0.00 C ATOM 98 CG ARG A 9 0.337 3.056 -4.261 1.00 0.00 C ATOM 99 CD ARG A 9 0.563 1.617 -4.745 1.00 0.00 C ATOM 100 NE ARG A 9 -0.720 0.861 -4.585 1.00 0.00 N ATOM 101 CZ ARG A 9 -1.660 0.875 -5.497 1.00 0.00 C ATOM 102 NH1 ARG A 9 -1.519 1.564 -6.599 1.00 0.00 N ATOM 103 NH2 ARG A 9 -2.739 0.178 -5.267 1.00 0.00 N ATOM 0 H ARG A 9 1.939 1.804 -2.859 1.00 0.00 H new ATOM 0 HA ARG A 9 3.396 4.378 -3.056 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.429 4.902 -4.515 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.300 3.480 -5.054 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.082 3.042 -3.255 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.394 3.547 -4.904 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.879 1.612 -5.788 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.358 1.143 -4.169 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.867 0.316 -3.736 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.667 2.102 -6.759 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.261 1.564 -7.299 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.828 -0.353 -4.401 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.493 0.164 -5.954 1.00 0.00 H new ATOM 117 N HIS A 10 0.703 3.884 -1.354 1.00 0.00 N ATOM 118 CA HIS A 10 -0.191 4.406 -0.268 1.00 0.00 C ATOM 119 C HIS A 10 -0.306 3.508 0.977 1.00 0.00 C ATOM 120 O HIS A 10 -1.362 3.353 1.561 1.00 0.00 O ATOM 121 CB HIS A 10 -1.586 4.651 -0.908 1.00 0.00 C ATOM 122 CG HIS A 10 -2.134 3.401 -1.608 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.967 3.428 -2.596 1.00 0.00 N ATOM 124 CD2 HIS A 10 -1.909 2.054 -1.394 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.242 2.220 -2.971 1.00 0.00 C ATOM 126 NE2 HIS A 10 -2.605 1.332 -2.249 1.00 0.00 N ATOM 0 H HIS A 10 0.477 2.937 -1.659 1.00 0.00 H new ATOM 0 HA HIS A 10 0.255 5.322 0.119 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.287 4.969 -0.136 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.515 5.466 -1.628 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.256 1.651 -0.634 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.914 1.974 -3.780 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.640 0.316 -2.330 1.00 0.00 H new ATOM 134 N TYR A 11 0.815 2.945 1.338 1.00 0.00 N ATOM 135 CA TYR A 11 0.895 2.040 2.532 1.00 0.00 C ATOM 136 C TYR A 11 0.806 2.885 3.797 1.00 0.00 C ATOM 137 O TYR A 11 1.149 4.052 3.796 1.00 0.00 O ATOM 138 CB TYR A 11 2.222 1.292 2.487 1.00 0.00 C ATOM 139 CG TYR A 11 2.504 0.423 3.723 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.127 0.969 4.830 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.156 -0.913 3.741 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.400 0.192 5.933 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.431 -1.688 4.845 1.00 0.00 C ATOM 144 CZ TYR A 11 3.055 -1.142 5.950 1.00 0.00 C ATOM 145 OH TYR A 11 3.333 -1.918 7.056 1.00 0.00 O ATOM 0 H TYR A 11 1.700 3.074 0.848 1.00 0.00 H new ATOM 0 HA TYR A 11 0.076 1.321 2.527 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.237 0.658 1.601 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.029 2.016 2.375 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.402 2.013 4.829 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.666 -1.352 2.885 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.888 0.631 6.791 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.156 -2.733 4.847 1.00 0.00 H new ATOM 0 HH TYR A 11 2.502 -2.307 7.400 1.00 0.00 H new ATOM 155 N SER A 12 0.350 2.240 4.835 1.00 0.00 N ATOM 156 CA SER A 12 0.194 2.922 6.157 1.00 0.00 C ATOM 157 C SER A 12 -0.239 1.910 7.228 1.00 0.00 C ATOM 158 O SER A 12 -1.366 1.932 7.688 1.00 0.00 O ATOM 159 CB SER A 12 -0.860 4.044 6.003 1.00 0.00 C ATOM 160 OG SER A 12 -0.886 4.700 7.264 1.00 0.00 O ATOM 0 H SER A 12 0.075 1.258 4.826 1.00 0.00 H new ATOM 0 HA SER A 12 1.144 3.353 6.473 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.588 4.734 5.205 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.838 3.635 5.751 1.00 0.00 H new ATOM 0 HG SER A 12 -1.538 5.431 7.239 1.00 0.00 H new ATOM 166 N CYS A 13 0.671 1.045 7.598 1.00 0.00 N ATOM 167 CA CYS A 13 0.345 0.018 8.636 1.00 0.00 C ATOM 168 C CYS A 13 1.631 -0.544 9.261 1.00 0.00 C ATOM 169 O CYS A 13 1.636 -1.574 9.906 1.00 0.00 O ATOM 170 CB CYS A 13 -0.461 -1.101 7.969 1.00 0.00 C ATOM 171 SG CYS A 13 0.407 -2.300 6.933 1.00 0.00 S ATOM 0 H CYS A 13 1.621 1.004 7.229 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.240 0.472 9.436 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.972 -1.654 8.757 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.232 -0.633 7.357 1.00 0.00 H new HETATM 176 N NH2 A 14 2.752 0.105 9.096 1.00 0.00 N TER 179 NH2 A 14