USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 79 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 1 GLU N :NH3+ 152:sc= -0.763 (180deg=-1.38) USER MOD Single : A 4 ASN : amide:sc= -1.38 K(o=-1.4,f=0.35) USER MOD Single : A 10 HIS : no HD1:sc= -0.847 X(o=-0.85,f=-0.41) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 78:sc= 0.75 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 5.168 -2.940 3.062 1.00 0.00 N ATOM 2 CA GLU A 1 5.008 -4.163 3.895 1.00 0.00 C ATOM 3 C GLU A 1 4.021 -5.115 3.210 1.00 0.00 C ATOM 4 O GLU A 1 4.338 -6.257 2.934 1.00 0.00 O ATOM 5 CB GLU A 1 4.482 -3.762 5.299 1.00 0.00 C ATOM 6 CG GLU A 1 4.219 -5.005 6.187 1.00 0.00 C ATOM 7 CD GLU A 1 5.504 -5.842 6.335 1.00 0.00 C ATOM 8 OE1 GLU A 1 6.326 -5.441 7.142 1.00 0.00 O ATOM 9 OE2 GLU A 1 5.590 -6.836 5.629 1.00 0.00 O ATOM 0 H1 GLU A 1 5.415 -2.134 3.672 1.00 0.00 H new ATOM 0 H2 GLU A 1 5.925 -3.091 2.365 1.00 0.00 H new ATOM 0 H3 GLU A 1 4.276 -2.738 2.566 1.00 0.00 H new ATOM 0 HA GLU A 1 5.968 -4.667 4.007 1.00 0.00 H new ATOM 0 HB2 GLU A 1 5.208 -3.112 5.788 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.561 -3.189 5.193 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.868 -4.690 7.170 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.430 -5.614 5.746 1.00 0.00 H new ATOM 18 N CYS A 2 2.850 -4.592 2.965 1.00 0.00 N ATOM 19 CA CYS A 2 1.749 -5.365 2.302 1.00 0.00 C ATOM 20 C CYS A 2 0.619 -4.401 2.033 1.00 0.00 C ATOM 21 O CYS A 2 0.079 -4.253 0.954 1.00 0.00 O ATOM 22 CB CYS A 2 1.138 -6.467 3.214 1.00 0.00 C ATOM 23 SG CYS A 2 0.262 -5.997 4.745 1.00 0.00 S ATOM 0 H CYS A 2 2.600 -3.632 3.203 1.00 0.00 H new ATOM 0 HA CYS A 2 2.175 -5.831 1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.441 -7.043 2.605 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.947 -7.140 3.496 1.00 0.00 H new ATOM 28 N CYS A 3 0.353 -3.788 3.143 1.00 0.00 N ATOM 29 CA CYS A 3 -0.697 -2.782 3.319 1.00 0.00 C ATOM 30 C CYS A 3 -0.025 -1.448 3.611 1.00 0.00 C ATOM 31 O CYS A 3 -0.472 -0.425 3.133 1.00 0.00 O ATOM 32 CB CYS A 3 -1.497 -3.415 4.437 1.00 0.00 C ATOM 33 SG CYS A 3 -1.583 -5.233 4.359 1.00 0.00 S ATOM 0 H CYS A 3 0.874 -3.969 4.001 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.350 -2.545 2.479 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.059 -3.124 5.392 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.510 -3.014 4.416 1.00 0.00 H new ATOM 38 N ASN A 4 1.029 -1.516 4.391 1.00 0.00 N ATOM 39 CA ASN A 4 1.806 -0.304 4.769 1.00 0.00 C ATOM 40 C ASN A 4 3.262 -0.411 4.258 1.00 0.00 C ATOM 41 O ASN A 4 4.192 -0.513 5.035 1.00 0.00 O ATOM 42 CB ASN A 4 1.744 -0.200 6.297 1.00 0.00 C ATOM 43 CG ASN A 4 2.177 1.202 6.754 1.00 0.00 C ATOM 44 OD1 ASN A 4 3.335 1.562 6.697 1.00 0.00 O ATOM 45 ND2 ASN A 4 1.274 2.023 7.215 1.00 0.00 N ATOM 0 H ASN A 4 1.387 -2.385 4.788 1.00 0.00 H new ATOM 0 HA ASN A 4 1.389 0.595 4.314 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.730 -0.405 6.641 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.392 -0.953 6.746 1.00 0.00 H new ATOM 0 HD21 ASN A 4 1.544 2.957 7.523 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.298 1.731 7.267 1.00 0.00 H new ATOM 52 N PRO A 5 3.428 -0.393 2.955 1.00 0.00 N ATOM 53 CA PRO A 5 4.701 0.019 2.309 1.00 0.00 C ATOM 54 C PRO A 5 4.747 1.541 2.317 1.00 0.00 C ATOM 55 O PRO A 5 5.641 2.168 2.850 1.00 0.00 O ATOM 56 CB PRO A 5 4.647 -0.548 0.916 1.00 0.00 C ATOM 57 CG PRO A 5 3.162 -0.814 0.611 1.00 0.00 C ATOM 58 CD PRO A 5 2.403 -0.780 1.941 1.00 0.00 C ATOM 0 HA PRO A 5 5.598 -0.340 2.814 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.072 0.151 0.196 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.228 -1.468 0.849 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.771 -0.061 -0.073 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.038 -1.781 0.124 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.585 -0.061 1.911 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.965 -1.751 2.172 1.00 0.00 H new ATOM 66 N ALA A 6 3.723 2.046 1.690 1.00 0.00 N ATOM 67 CA ALA A 6 3.512 3.503 1.543 1.00 0.00 C ATOM 68 C ALA A 6 2.052 3.733 1.140 1.00 0.00 C ATOM 69 O ALA A 6 1.739 4.573 0.317 1.00 0.00 O ATOM 70 CB ALA A 6 4.482 4.041 0.466 1.00 0.00 C ATOM 0 H ALA A 6 2.995 1.478 1.257 1.00 0.00 H new ATOM 0 HA ALA A 6 3.710 4.031 2.476 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.336 5.115 0.348 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.510 3.846 0.772 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.285 3.542 -0.483 1.00 0.00 H new ATOM 76 N CYS A 7 1.201 2.953 1.757 1.00 0.00 N ATOM 77 CA CYS A 7 -0.256 3.029 1.497 1.00 0.00 C ATOM 78 C CYS A 7 -1.061 2.368 2.608 1.00 0.00 C ATOM 79 O CYS A 7 -2.162 1.907 2.396 1.00 0.00 O ATOM 80 CB CYS A 7 -0.545 2.353 0.128 1.00 0.00 C ATOM 81 SG CYS A 7 -2.268 2.101 -0.366 1.00 0.00 S ATOM 0 H CYS A 7 1.469 2.251 2.447 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.561 4.075 1.470 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.063 2.951 -0.645 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.055 1.379 0.129 1.00 0.00 H new ATOM 86 N GLY A 8 -0.473 2.349 3.770 1.00 0.00 N ATOM 87 CA GLY A 8 -1.142 1.732 4.962 1.00 0.00 C ATOM 88 C GLY A 8 -1.550 2.783 5.994 1.00 0.00 C ATOM 89 O GLY A 8 -2.609 2.697 6.585 1.00 0.00 O ATOM 0 H GLY A 8 0.452 2.737 3.953 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.024 1.180 4.638 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.467 1.012 5.425 1.00 0.00 H new ATOM 93 N ARG A 9 -0.683 3.747 6.168 1.00 0.00 N ATOM 94 CA ARG A 9 -0.924 4.856 7.145 1.00 0.00 C ATOM 95 C ARG A 9 -2.219 5.638 6.847 1.00 0.00 C ATOM 96 O ARG A 9 -2.800 6.213 7.747 1.00 0.00 O ATOM 97 CB ARG A 9 0.299 5.794 7.095 1.00 0.00 C ATOM 98 CG ARG A 9 0.235 6.834 8.240 1.00 0.00 C ATOM 99 CD ARG A 9 1.446 7.781 8.150 1.00 0.00 C ATOM 100 NE ARG A 9 2.697 6.976 8.317 1.00 0.00 N ATOM 101 CZ ARG A 9 3.881 7.520 8.196 1.00 0.00 C ATOM 102 NH1 ARG A 9 4.006 8.793 7.924 1.00 0.00 N ATOM 103 NH2 ARG A 9 4.925 6.754 8.354 1.00 0.00 N ATOM 0 H ARG A 9 0.201 3.815 5.664 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.053 4.431 8.140 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.216 5.210 7.178 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.333 6.306 6.133 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.691 7.405 8.174 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.229 6.327 9.205 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.453 8.295 7.189 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.384 8.548 8.922 1.00 0.00 H new ATOM 0 HE ARG A 9 2.625 5.981 8.530 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.175 9.373 7.804 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.934 9.206 7.832 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.804 5.763 8.565 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.863 7.146 8.266 1.00 0.00 H new ATOM 117 N HIS A 10 -2.630 5.634 5.602 1.00 0.00 N ATOM 118 CA HIS A 10 -3.875 6.363 5.200 1.00 0.00 C ATOM 119 C HIS A 10 -4.681 5.603 4.143 1.00 0.00 C ATOM 120 O HIS A 10 -5.754 5.103 4.418 1.00 0.00 O ATOM 121 CB HIS A 10 -3.489 7.739 4.644 1.00 0.00 C ATOM 122 CG HIS A 10 -2.896 8.611 5.753 1.00 0.00 C ATOM 123 ND1 HIS A 10 -1.634 8.810 5.946 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.514 9.348 6.749 1.00 0.00 C ATOM 125 CE1 HIS A 10 -1.467 9.594 6.963 1.00 0.00 C ATOM 126 NE2 HIS A 10 -2.610 9.954 7.493 1.00 0.00 N ATOM 0 H HIS A 10 -2.152 5.153 4.840 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.503 6.460 6.085 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.766 7.623 3.837 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.366 8.226 4.218 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.582 9.416 6.895 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.502 9.913 7.330 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.765 10.563 8.296 1.00 0.00 H new ATOM 134 N TYR A 11 -4.116 5.555 2.964 1.00 0.00 N ATOM 135 CA TYR A 11 -4.729 4.867 1.790 1.00 0.00 C ATOM 136 C TYR A 11 -5.290 3.484 2.129 1.00 0.00 C ATOM 137 O TYR A 11 -6.317 3.075 1.622 1.00 0.00 O ATOM 138 CB TYR A 11 -3.655 4.740 0.723 1.00 0.00 C ATOM 139 CG TYR A 11 -3.207 6.132 0.250 1.00 0.00 C ATOM 140 CD1 TYR A 11 -3.898 6.793 -0.747 1.00 0.00 C ATOM 141 CD2 TYR A 11 -2.105 6.744 0.818 1.00 0.00 C ATOM 142 CE1 TYR A 11 -3.494 8.042 -1.168 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.702 7.993 0.397 1.00 0.00 C ATOM 144 CZ TYR A 11 -2.393 8.651 -0.600 1.00 0.00 C ATOM 145 OH TYR A 11 -1.991 9.901 -1.021 1.00 0.00 O ATOM 0 H TYR A 11 -3.214 5.985 2.761 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.576 5.460 1.445 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.801 4.191 1.120 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.038 4.167 -0.122 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.761 6.328 -1.200 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.555 6.239 1.598 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.043 8.548 -1.948 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.840 8.460 0.850 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.200 10.178 -0.513 1.00 0.00 H new ATOM 155 N SER A 12 -4.562 2.826 2.991 1.00 0.00 N ATOM 156 CA SER A 12 -4.914 1.450 3.471 1.00 0.00 C ATOM 157 C SER A 12 -5.104 0.467 2.297 1.00 0.00 C ATOM 158 O SER A 12 -6.208 0.204 1.859 1.00 0.00 O ATOM 159 CB SER A 12 -6.207 1.541 4.324 1.00 0.00 C ATOM 160 OG SER A 12 -5.846 2.380 5.411 1.00 0.00 O ATOM 0 H SER A 12 -3.704 3.198 3.399 1.00 0.00 H new ATOM 0 HA SER A 12 -4.093 1.064 4.075 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.033 1.963 3.752 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.527 0.558 4.669 1.00 0.00 H new ATOM 0 HG SER A 12 -5.851 3.315 5.118 1.00 0.00 H new ATOM 166 N CYS A 13 -3.991 -0.042 1.828 1.00 0.00 N ATOM 167 CA CYS A 13 -3.978 -1.015 0.692 1.00 0.00 C ATOM 168 C CYS A 13 -4.262 -2.437 1.189 1.00 0.00 C ATOM 169 O CYS A 13 -4.795 -3.269 0.482 1.00 0.00 O ATOM 170 CB CYS A 13 -2.594 -0.955 0.011 1.00 0.00 C ATOM 171 SG CYS A 13 -2.315 0.295 -1.271 1.00 0.00 S ATOM 0 H CYS A 13 -3.067 0.183 2.196 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.758 -0.750 -0.022 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.847 -0.803 0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.399 -1.932 -0.431 1.00 0.00 H new