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 Set 1.1: A 4 ASN : amide:sc= -0.0252 X(o=-0.31,f=-0.3) USER MOD Set 1.2: A 12 SER OG : rot -160:sc= -0.286 USER MOD Single : A 1 GLU N :NH3+ -172:sc= -6.07! (180deg=-6.63!) USER MOD Single : A 10 HIS : no HD1:sc= -0.617 X(o=-0.62,f=-0.77) USER MOD Single : A 11 TYR OH : rot 30:sc= 0.0483 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.565 -2.938 4.053 1.00 0.00 N ATOM 2 CA GLU A 1 4.846 -3.523 3.553 1.00 0.00 C ATOM 3 C GLU A 1 4.564 -4.406 2.324 1.00 0.00 C ATOM 4 O GLU A 1 5.463 -4.982 1.742 1.00 0.00 O ATOM 5 CB GLU A 1 5.517 -4.383 4.664 1.00 0.00 C ATOM 6 CG GLU A 1 5.925 -3.516 5.891 1.00 0.00 C ATOM 7 CD GLU A 1 4.700 -2.889 6.587 1.00 0.00 C ATOM 8 OE1 GLU A 1 3.869 -3.657 7.046 1.00 0.00 O ATOM 9 OE2 GLU A 1 4.658 -1.670 6.623 1.00 0.00 O ATOM 0 H1 GLU A 1 3.769 -2.238 4.795 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.065 -2.474 3.268 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.968 -3.694 4.445 1.00 0.00 H new ATOM 0 HA GLU A 1 5.519 -2.711 3.277 1.00 0.00 H new ATOM 0 HB2 GLU A 1 4.830 -5.166 4.984 1.00 0.00 H new ATOM 0 HB3 GLU A 1 6.399 -4.879 4.258 1.00 0.00 H new ATOM 0 HG2 GLU A 1 6.472 -4.132 6.605 1.00 0.00 H new ATOM 0 HG3 GLU A 1 6.602 -2.726 5.568 1.00 0.00 H new ATOM 18 N CYS A 2 3.305 -4.473 1.977 1.00 0.00 N ATOM 19 CA CYS A 2 2.826 -5.281 0.812 1.00 0.00 C ATOM 20 C CYS A 2 1.341 -5.043 0.687 1.00 0.00 C ATOM 21 O CYS A 2 0.783 -4.778 -0.360 1.00 0.00 O ATOM 22 CB CYS A 2 2.948 -6.812 1.010 1.00 0.00 C ATOM 23 SG CYS A 2 1.887 -7.647 2.237 1.00 0.00 S ATOM 0 H CYS A 2 2.560 -3.982 2.472 1.00 0.00 H new ATOM 0 HA CYS A 2 3.433 -4.979 -0.042 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.762 -7.282 0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.984 -7.026 1.275 1.00 0.00 H new ATOM 28 N CYS A 3 0.792 -5.169 1.860 1.00 0.00 N ATOM 29 CA CYS A 3 -0.647 -5.028 2.101 1.00 0.00 C ATOM 30 C CYS A 3 -0.902 -3.962 3.159 1.00 0.00 C ATOM 31 O CYS A 3 -1.879 -3.244 3.071 1.00 0.00 O ATOM 32 CB CYS A 3 -1.013 -6.449 2.472 1.00 0.00 C ATOM 33 SG CYS A 3 -0.049 -7.739 1.619 1.00 0.00 S ATOM 0 H CYS A 3 1.327 -5.377 2.703 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.259 -4.670 1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.885 -6.572 3.547 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.070 -6.604 2.257 1.00 0.00 H new ATOM 38 N ASN A 4 -0.013 -3.901 4.121 1.00 0.00 N ATOM 39 CA ASN A 4 -0.128 -2.904 5.221 1.00 0.00 C ATOM 40 C ASN A 4 1.098 -1.960 5.282 1.00 0.00 C ATOM 41 O ASN A 4 1.783 -1.901 6.285 1.00 0.00 O ATOM 42 CB ASN A 4 -0.288 -3.708 6.506 1.00 0.00 C ATOM 43 CG ASN A 4 -0.786 -2.791 7.631 1.00 0.00 C ATOM 44 OD1 ASN A 4 -0.088 -2.525 8.590 1.00 0.00 O ATOM 45 ND2 ASN A 4 -1.987 -2.286 7.547 1.00 0.00 N ATOM 0 H ASN A 4 0.800 -4.513 4.187 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.983 -2.247 5.060 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.993 -4.524 6.350 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.664 -4.158 6.786 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.335 -1.672 8.284 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -2.578 -2.505 6.745 1.00 0.00 H new ATOM 52 N PRO A 5 1.351 -1.240 4.210 1.00 0.00 N ATOM 53 CA PRO A 5 2.300 -0.092 4.201 1.00 0.00 C ATOM 54 C PRO A 5 1.616 1.089 4.880 1.00 0.00 C ATOM 55 O PRO A 5 2.139 1.678 5.804 1.00 0.00 O ATOM 56 CB PRO A 5 2.594 0.174 2.748 1.00 0.00 C ATOM 57 CG PRO A 5 1.436 -0.438 1.949 1.00 0.00 C ATOM 58 CD PRO A 5 0.748 -1.452 2.859 1.00 0.00 C ATOM 0 HA PRO A 5 3.230 -0.281 4.737 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.673 1.244 2.558 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.545 -0.273 2.457 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.735 0.335 1.634 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.805 -0.921 1.044 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.330 -1.294 2.880 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.914 -2.471 2.509 1.00 0.00 H new ATOM 66 N ALA A 6 0.455 1.330 4.329 1.00 0.00 N ATOM 67 CA ALA A 6 -0.527 2.413 4.705 1.00 0.00 C ATOM 68 C ALA A 6 -0.632 3.405 3.539 1.00 0.00 C ATOM 69 O ALA A 6 -1.075 4.528 3.682 1.00 0.00 O ATOM 70 CB ALA A 6 -0.073 3.189 5.967 1.00 0.00 C ATOM 0 H ALA A 6 0.112 0.762 3.554 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.486 1.942 4.918 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.807 3.959 6.204 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.013 2.499 6.807 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.894 3.655 5.779 1.00 0.00 H new ATOM 76 N CYS A 7 -0.209 2.874 2.422 1.00 0.00 N ATOM 77 CA CYS A 7 -0.149 3.533 1.079 1.00 0.00 C ATOM 78 C CYS A 7 -0.088 5.076 1.120 1.00 0.00 C ATOM 79 O CYS A 7 -0.767 5.758 0.374 1.00 0.00 O ATOM 80 CB CYS A 7 -1.374 3.046 0.297 1.00 0.00 C ATOM 81 SG CYS A 7 -1.206 2.755 -1.477 1.00 0.00 S ATOM 0 H CYS A 7 0.130 1.913 2.389 1.00 0.00 H new ATOM 0 HA CYS A 7 0.786 3.251 0.596 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.711 2.116 0.755 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.170 3.777 0.439 1.00 0.00 H new ATOM 86 N GLY A 8 0.741 5.569 2.009 1.00 0.00 N ATOM 87 CA GLY A 8 0.916 7.047 2.172 1.00 0.00 C ATOM 88 C GLY A 8 0.662 7.514 3.609 1.00 0.00 C ATOM 89 O GLY A 8 1.524 8.120 4.215 1.00 0.00 O ATOM 0 H GLY A 8 1.311 5.002 2.637 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.928 7.324 1.877 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.234 7.567 1.499 1.00 0.00 H new ATOM 93 N ARG A 9 -0.514 7.217 4.104 1.00 0.00 N ATOM 94 CA ARG A 9 -0.892 7.618 5.500 1.00 0.00 C ATOM 95 C ARG A 9 -1.549 6.471 6.277 1.00 0.00 C ATOM 96 O ARG A 9 -1.069 6.091 7.328 1.00 0.00 O ATOM 97 CB ARG A 9 -1.873 8.810 5.442 1.00 0.00 C ATOM 98 CG ARG A 9 -1.217 10.015 4.735 1.00 0.00 C ATOM 99 CD ARG A 9 -2.205 11.194 4.733 1.00 0.00 C ATOM 100 NE ARG A 9 -1.576 12.344 4.009 1.00 0.00 N ATOM 101 CZ ARG A 9 -1.602 12.439 2.701 1.00 0.00 C ATOM 102 NH1 ARG A 9 -2.183 11.522 1.974 1.00 0.00 N ATOM 103 NH2 ARG A 9 -1.033 13.476 2.151 1.00 0.00 N ATOM 0 H ARG A 9 -1.238 6.708 3.597 1.00 0.00 H new ATOM 0 HA ARG A 9 0.025 7.893 6.021 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.779 8.518 4.911 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.172 9.092 6.451 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.297 10.296 5.247 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.945 9.750 3.713 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.137 10.905 4.247 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.454 11.481 5.755 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.114 13.075 4.549 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.624 10.719 2.423 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.196 11.609 0.958 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.586 14.182 2.736 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.035 13.581 1.136 1.00 0.00 H new ATOM 117 N HIS A 10 -2.627 5.957 5.737 1.00 0.00 N ATOM 118 CA HIS A 10 -3.379 4.828 6.389 1.00 0.00 C ATOM 119 C HIS A 10 -4.060 3.941 5.347 1.00 0.00 C ATOM 120 O HIS A 10 -4.373 2.800 5.625 1.00 0.00 O ATOM 121 CB HIS A 10 -4.462 5.369 7.294 1.00 0.00 C ATOM 122 CG HIS A 10 -3.856 6.263 8.379 1.00 0.00 C ATOM 123 ND1 HIS A 10 -3.189 5.840 9.402 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.865 7.640 8.520 1.00 0.00 C ATOM 125 CE1 HIS A 10 -2.813 6.849 10.122 1.00 0.00 C ATOM 126 NE2 HIS A 10 -3.211 7.988 9.612 1.00 0.00 N ATOM 0 H HIS A 10 -3.028 6.276 4.855 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.651 4.248 6.956 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.184 5.937 6.708 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.005 4.544 7.755 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.338 8.329 7.836 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.240 6.762 11.033 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.052 8.928 9.975 1.00 0.00 H new ATOM 134 N TYR A 11 -4.261 4.527 4.193 1.00 0.00 N ATOM 135 CA TYR A 11 -4.907 3.887 3.003 1.00 0.00 C ATOM 136 C TYR A 11 -4.710 2.362 2.939 1.00 0.00 C ATOM 137 O TYR A 11 -5.607 1.614 2.603 1.00 0.00 O ATOM 138 CB TYR A 11 -4.305 4.549 1.789 1.00 0.00 C ATOM 139 CG TYR A 11 -4.466 6.079 1.843 1.00 0.00 C ATOM 140 CD1 TYR A 11 -5.695 6.687 1.671 1.00 0.00 C ATOM 141 CD2 TYR A 11 -3.356 6.869 2.071 1.00 0.00 C ATOM 142 CE1 TYR A 11 -5.805 8.062 1.728 1.00 0.00 C ATOM 143 CE2 TYR A 11 -3.465 8.239 2.127 1.00 0.00 C ATOM 144 CZ TYR A 11 -4.691 8.846 1.956 1.00 0.00 C ATOM 145 OH TYR A 11 -4.802 10.221 2.013 1.00 0.00 O ATOM 0 H TYR A 11 -3.982 5.493 4.019 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.986 4.027 3.062 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -3.247 4.296 1.722 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.783 4.163 0.888 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.573 6.084 1.491 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.390 6.405 2.207 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.770 8.528 1.593 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.587 8.842 2.306 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.691 10.464 2.347 1.00 0.00 H new ATOM 155 N SER A 12 -3.504 1.987 3.278 1.00 0.00 N ATOM 156 CA SER A 12 -3.055 0.558 3.301 1.00 0.00 C ATOM 157 C SER A 12 -3.393 -0.260 2.038 1.00 0.00 C ATOM 158 O SER A 12 -4.416 -0.914 1.970 1.00 0.00 O ATOM 159 CB SER A 12 -3.680 -0.090 4.572 1.00 0.00 C ATOM 160 OG SER A 12 -3.208 -1.428 4.593 1.00 0.00 O ATOM 0 H SER A 12 -2.776 2.646 3.554 1.00 0.00 H new ATOM 0 HA SER A 12 -1.965 0.549 3.323 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.379 0.445 5.473 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.769 -0.060 4.532 1.00 0.00 H new ATOM 0 HG SER A 12 -3.792 -1.972 5.162 1.00 0.00 H new ATOM 166 N CYS A 13 -2.507 -0.189 1.074 1.00 0.00 N ATOM 167 CA CYS A 13 -2.688 -0.928 -0.207 1.00 0.00 C ATOM 168 C CYS A 13 -2.018 -2.296 -0.075 1.00 0.00 C ATOM 169 O CYS A 13 -2.586 -3.327 -0.373 1.00 0.00 O ATOM 170 CB CYS A 13 -2.033 -0.149 -1.351 1.00 0.00 C ATOM 171 SG CYS A 13 -2.722 1.462 -1.807 1.00 0.00 S ATOM 0 H CYS A 13 -1.650 0.362 1.126 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.750 -1.046 -0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.985 0.000 -1.092 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.055 -0.782 -2.238 1.00 0.00 H new HETATM 176 N NH2 A 14 -0.798 -2.323 0.374 1.00 0.00 N TER 179 NH2 A 14