USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 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+ 150:sc= -1.9! (180deg=-3.51!) USER MOD Single : A 4 ASN :FLIP amide:sc= 0.993 F(o=-0.61,f=0.99) USER MOD Single : A 10 HIS : no HD1:sc= -2.52 X(o=-2.5,f=-2.1) USER MOD Single : A 11 TYR OH : rot 120:sc= 1.28 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.729 3.094 5.458 1.00 0.00 N ATOM 2 CA GLU A 1 -5.286 2.754 5.293 1.00 0.00 C ATOM 3 C GLU A 1 -5.123 1.508 4.415 1.00 0.00 C ATOM 4 O GLU A 1 -6.073 0.795 4.155 1.00 0.00 O ATOM 5 CB GLU A 1 -4.624 2.478 6.674 1.00 0.00 C ATOM 6 CG GLU A 1 -5.175 1.199 7.369 1.00 0.00 C ATOM 7 CD GLU A 1 -6.694 1.296 7.596 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.069 2.074 8.458 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.394 0.587 6.891 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.874 3.554 6.380 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.022 3.741 4.698 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.298 2.225 5.411 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.799 3.606 4.818 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.547 2.377 6.540 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.785 3.337 7.326 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.952 0.325 6.757 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.671 1.056 8.325 1.00 0.00 H new ATOM 18 N CYS A 2 -3.902 1.298 3.993 1.00 0.00 N ATOM 19 CA CYS A 2 -3.560 0.127 3.128 1.00 0.00 C ATOM 20 C CYS A 2 -2.491 -0.673 3.887 1.00 0.00 C ATOM 21 O CYS A 2 -1.878 -0.154 4.802 1.00 0.00 O ATOM 22 CB CYS A 2 -3.032 0.665 1.808 1.00 0.00 C ATOM 23 SG CYS A 2 -3.117 -0.366 0.324 1.00 0.00 S ATOM 0 H CYS A 2 -3.111 1.902 4.216 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.413 -0.518 2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.569 1.589 1.594 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.986 0.932 1.960 1.00 0.00 H new ATOM 28 N CYS A 3 -2.288 -1.906 3.492 1.00 0.00 N ATOM 29 CA CYS A 3 -1.266 -2.747 4.195 1.00 0.00 C ATOM 30 C CYS A 3 -0.812 -3.952 3.354 1.00 0.00 C ATOM 31 O CYS A 3 -0.981 -5.097 3.731 1.00 0.00 O ATOM 32 CB CYS A 3 -1.888 -3.200 5.532 1.00 0.00 C ATOM 33 SG CYS A 3 -0.743 -3.835 6.777 1.00 0.00 S ATOM 0 H CYS A 3 -2.778 -2.363 2.723 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.365 -2.158 4.365 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.426 -2.355 5.962 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.626 -3.974 5.321 1.00 0.00 H new ATOM 38 N ASN A 4 -0.243 -3.632 2.224 1.00 0.00 N ATOM 39 CA ASN A 4 0.269 -4.673 1.270 1.00 0.00 C ATOM 40 C ASN A 4 1.642 -4.249 0.706 1.00 0.00 C ATOM 41 O ASN A 4 2.053 -3.120 0.889 1.00 0.00 O ATOM 42 CB ASN A 4 -0.754 -4.831 0.126 1.00 0.00 C ATOM 43 CG ASN A 4 -2.103 -5.268 0.711 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.321 -6.540 0.905 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -2.964 -4.462 0.999 1.00 0.00 N flip ATOM 0 H ASN A 4 -0.106 -2.671 1.910 1.00 0.00 H new ATOM 0 HA ASN A 4 0.395 -5.624 1.788 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.865 -3.889 -0.411 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.401 -5.569 -0.594 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.801 -3.466 0.850 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.851 -4.781 1.390 1.00 0.00 H new ATOM 52 N PRO A 5 2.325 -5.155 0.035 1.00 0.00 N ATOM 53 CA PRO A 5 3.494 -4.803 -0.824 1.00 0.00 C ATOM 54 C PRO A 5 2.961 -3.959 -1.989 1.00 0.00 C ATOM 55 O PRO A 5 3.648 -3.113 -2.529 1.00 0.00 O ATOM 56 CB PRO A 5 4.100 -6.132 -1.277 1.00 0.00 C ATOM 57 CG PRO A 5 3.271 -7.258 -0.627 1.00 0.00 C ATOM 58 CD PRO A 5 2.041 -6.618 0.035 1.00 0.00 C ATOM 0 HA PRO A 5 4.265 -4.220 -0.320 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.076 -6.215 -2.364 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.145 -6.201 -0.975 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.964 -7.987 -1.377 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.867 -7.792 0.112 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.131 -6.844 -0.520 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.898 -6.993 1.048 1.00 0.00 H new ATOM 66 N ALA A 6 1.725 -4.243 -2.321 1.00 0.00 N ATOM 67 CA ALA A 6 1.024 -3.528 -3.429 1.00 0.00 C ATOM 68 C ALA A 6 0.746 -2.089 -2.971 1.00 0.00 C ATOM 69 O ALA A 6 0.690 -1.175 -3.772 1.00 0.00 O ATOM 70 CB ALA A 6 -0.292 -4.252 -3.734 1.00 0.00 C ATOM 0 H ALA A 6 1.162 -4.957 -1.859 1.00 0.00 H new ATOM 0 HA ALA A 6 1.636 -3.513 -4.331 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.812 -3.737 -4.542 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.081 -5.279 -4.034 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.920 -4.256 -2.843 1.00 0.00 H new ATOM 76 N CYS A 7 0.584 -1.947 -1.677 1.00 0.00 N ATOM 77 CA CYS A 7 0.311 -0.621 -1.062 1.00 0.00 C ATOM 78 C CYS A 7 1.571 0.249 -1.035 1.00 0.00 C ATOM 79 O CYS A 7 1.513 1.351 -0.534 1.00 0.00 O ATOM 80 CB CYS A 7 -0.172 -0.824 0.353 1.00 0.00 C ATOM 81 SG CYS A 7 -1.693 -1.754 0.646 1.00 0.00 S ATOM 0 H CYS A 7 0.632 -2.718 -1.010 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.447 -0.115 -1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.627 -1.322 0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.300 0.162 0.800 1.00 0.00 H new ATOM 86 N GLY A 8 2.661 -0.257 -1.562 1.00 0.00 N ATOM 87 CA GLY A 8 3.957 0.504 -1.592 1.00 0.00 C ATOM 88 C GLY A 8 3.782 2.011 -1.864 1.00 0.00 C ATOM 89 O GLY A 8 4.536 2.827 -1.370 1.00 0.00 O ATOM 0 H GLY A 8 2.710 -1.185 -1.982 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.468 0.372 -0.638 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.602 0.077 -2.360 1.00 0.00 H new ATOM 93 N ARG A 9 2.781 2.318 -2.650 1.00 0.00 N ATOM 94 CA ARG A 9 2.457 3.723 -3.024 1.00 0.00 C ATOM 95 C ARG A 9 1.672 4.469 -1.928 1.00 0.00 C ATOM 96 O ARG A 9 1.972 5.607 -1.625 1.00 0.00 O ATOM 97 CB ARG A 9 1.635 3.677 -4.313 1.00 0.00 C ATOM 98 CG ARG A 9 2.392 2.989 -5.458 1.00 0.00 C ATOM 99 CD ARG A 9 3.566 3.859 -5.887 1.00 0.00 C ATOM 100 NE ARG A 9 4.256 3.192 -7.034 1.00 0.00 N ATOM 101 CZ ARG A 9 5.335 3.703 -7.572 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.841 4.819 -7.117 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.885 3.065 -8.569 1.00 0.00 N ATOM 0 H ARG A 9 2.155 1.625 -3.060 1.00 0.00 H new ATOM 0 HA ARG A 9 3.389 4.272 -3.158 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.700 3.148 -4.127 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.373 4.692 -4.611 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.749 2.011 -5.136 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.722 2.822 -6.302 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.217 4.849 -6.179 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.259 3.997 -5.057 1.00 0.00 H new ATOM 0 HE ARG A 9 3.878 2.320 -7.405 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.395 5.300 -6.336 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.682 5.209 -7.543 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.473 2.195 -8.907 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.726 3.436 -9.010 1.00 0.00 H new ATOM 117 N HIS A 10 0.694 3.794 -1.374 1.00 0.00 N ATOM 118 CA HIS A 10 -0.171 4.382 -0.296 1.00 0.00 C ATOM 119 C HIS A 10 -0.298 3.507 0.970 1.00 0.00 C ATOM 120 O HIS A 10 -1.358 3.373 1.552 1.00 0.00 O ATOM 121 CB HIS A 10 -1.558 4.651 -0.936 1.00 0.00 C ATOM 122 CG HIS A 10 -2.076 3.406 -1.670 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.723 3.429 -2.789 1.00 0.00 N ATOM 124 CD2 HIS A 10 -1.990 2.060 -1.360 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.019 2.223 -3.150 1.00 0.00 C ATOM 126 NE2 HIS A 10 -2.581 1.337 -2.290 1.00 0.00 N ATOM 0 H HIS A 10 0.452 2.837 -1.629 1.00 0.00 H new ATOM 0 HA HIS A 10 0.296 5.298 0.066 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.269 4.944 -0.163 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.485 5.485 -1.634 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.507 1.659 -0.481 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.561 1.976 -4.051 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.676 0.322 -2.331 1.00 0.00 H new ATOM 134 N TYR A 11 0.815 2.942 1.352 1.00 0.00 N ATOM 135 CA TYR A 11 0.891 2.059 2.562 1.00 0.00 C ATOM 136 C TYR A 11 0.718 2.904 3.817 1.00 0.00 C ATOM 137 O TYR A 11 0.983 4.092 3.812 1.00 0.00 O ATOM 138 CB TYR A 11 2.251 1.371 2.557 1.00 0.00 C ATOM 139 CG TYR A 11 2.545 0.506 3.792 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.110 1.070 4.920 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.270 -0.847 3.785 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.397 0.295 6.021 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.558 -1.621 4.887 1.00 0.00 C ATOM 144 CZ TYR A 11 3.124 -1.056 6.013 1.00 0.00 C ATOM 145 OH TYR A 11 3.414 -1.836 7.114 1.00 0.00 O ATOM 0 H TYR A 11 1.703 3.057 0.864 1.00 0.00 H new ATOM 0 HA TYR A 11 0.101 1.308 2.547 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.321 0.744 1.668 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.026 2.132 2.472 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.328 2.128 4.938 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.827 -1.301 2.911 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.839 0.748 6.896 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.339 -2.679 4.871 1.00 0.00 H new ATOM 0 HH TYR A 11 2.590 -2.246 7.451 1.00 0.00 H new ATOM 155 N SER A 12 0.282 2.242 4.854 1.00 0.00 N ATOM 156 CA SER A 12 0.054 2.930 6.163 1.00 0.00 C ATOM 157 C SER A 12 -0.318 1.909 7.248 1.00 0.00 C ATOM 158 O SER A 12 -1.435 1.882 7.730 1.00 0.00 O ATOM 159 CB SER A 12 -1.080 3.967 5.968 1.00 0.00 C ATOM 160 OG SER A 12 -1.190 4.636 7.218 1.00 0.00 O ATOM 0 H SER A 12 0.071 1.244 4.853 1.00 0.00 H new ATOM 0 HA SER A 12 0.964 3.434 6.489 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.841 4.666 5.167 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.017 3.480 5.698 1.00 0.00 H new ATOM 0 HG SER A 12 -1.896 5.314 7.165 1.00 0.00 H new ATOM 166 N CYS A 13 0.637 1.087 7.602 1.00 0.00 N ATOM 167 CA CYS A 13 0.381 0.054 8.654 1.00 0.00 C ATOM 168 C CYS A 13 1.708 -0.445 9.247 1.00 0.00 C ATOM 169 O CYS A 13 1.814 -1.545 9.754 1.00 0.00 O ATOM 170 CB CYS A 13 -0.398 -1.101 8.008 1.00 0.00 C ATOM 171 SG CYS A 13 0.484 -2.239 6.917 1.00 0.00 S ATOM 0 H CYS A 13 1.579 1.085 7.211 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.202 0.481 9.470 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.842 -1.690 8.811 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.220 -0.667 7.438 1.00 0.00 H new HETATM 176 N NH2 A 14 2.749 0.338 9.205 1.00 0.00 N TER 179 NH2 A 14