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+ 147:sc= -1.67! (180deg=-2.99!) USER MOD Single : A 4 ASN :FLIP amide:sc= 1.08 F(o=-0.5,f=1.1) USER MOD Single : A 10 HIS : no HD1:sc= -2.28 X(o=-2.3,f=-2) USER MOD Single : A 11 TYR OH : rot 121:sc= 1.33 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.697 3.135 5.458 1.00 0.00 N ATOM 2 CA GLU A 1 -5.259 2.799 5.249 1.00 0.00 C ATOM 3 C GLU A 1 -5.120 1.535 4.390 1.00 0.00 C ATOM 4 O GLU A 1 -6.083 0.835 4.145 1.00 0.00 O ATOM 5 CB GLU A 1 -4.546 2.558 6.613 1.00 0.00 C ATOM 6 CG GLU A 1 -5.059 1.292 7.355 1.00 0.00 C ATOM 7 CD GLU A 1 -6.564 1.396 7.660 1.00 0.00 C ATOM 8 OE1 GLU A 1 -6.890 2.176 8.540 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.304 0.692 6.993 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.820 3.566 6.396 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.007 3.805 4.725 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.268 2.268 5.398 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.793 3.642 4.739 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.473 2.463 6.443 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.692 3.430 7.251 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.869 0.408 6.746 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.505 1.163 8.285 1.00 0.00 H new ATOM 18 N CYS A 2 -3.905 1.295 3.966 1.00 0.00 N ATOM 19 CA CYS A 2 -3.581 0.106 3.117 1.00 0.00 C ATOM 20 C CYS A 2 -2.518 -0.694 3.886 1.00 0.00 C ATOM 21 O CYS A 2 -1.916 -0.174 4.808 1.00 0.00 O ATOM 22 CB CYS A 2 -3.052 0.621 1.789 1.00 0.00 C ATOM 23 SG CYS A 2 -3.138 -0.425 0.316 1.00 0.00 S ATOM 0 H CYS A 2 -3.103 1.889 4.178 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.440 -0.534 2.915 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.586 1.544 1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.005 0.886 1.938 1.00 0.00 H new ATOM 28 N CYS A 3 -2.305 -1.927 3.496 1.00 0.00 N ATOM 29 CA CYS A 3 -1.287 -2.761 4.211 1.00 0.00 C ATOM 30 C CYS A 3 -0.814 -3.965 3.379 1.00 0.00 C ATOM 31 O CYS A 3 -0.974 -5.110 3.759 1.00 0.00 O ATOM 32 CB CYS A 3 -1.923 -3.216 5.542 1.00 0.00 C ATOM 33 SG CYS A 3 -0.794 -3.851 6.802 1.00 0.00 S ATOM 0 H CYS A 3 -2.785 -2.388 2.723 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.391 -2.166 4.389 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.467 -2.372 5.966 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.658 -3.990 5.321 1.00 0.00 H new ATOM 38 N ASN A 4 -0.241 -3.645 2.250 1.00 0.00 N ATOM 39 CA ASN A 4 0.287 -4.684 1.303 1.00 0.00 C ATOM 40 C ASN A 4 1.652 -4.241 0.734 1.00 0.00 C ATOM 41 O ASN A 4 2.046 -3.106 0.918 1.00 0.00 O ATOM 42 CB ASN A 4 -0.739 -4.869 0.164 1.00 0.00 C ATOM 43 CG ASN A 4 -2.075 -5.322 0.762 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.254 -6.591 1.010 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -2.964 -4.532 1.008 1.00 0.00 N flip ATOM 0 H ASN A 4 -0.111 -2.684 1.932 1.00 0.00 H new ATOM 0 HA ASN A 4 0.432 -5.629 1.826 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.869 -3.934 -0.381 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.378 -5.608 -0.552 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.831 -3.539 0.817 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.843 -4.862 1.406 1.00 0.00 H new ATOM 52 N PRO A 5 2.347 -5.134 0.060 1.00 0.00 N ATOM 53 CA PRO A 5 3.517 -4.758 -0.788 1.00 0.00 C ATOM 54 C PRO A 5 2.977 -3.936 -1.966 1.00 0.00 C ATOM 55 O PRO A 5 3.652 -3.081 -2.504 1.00 0.00 O ATOM 56 CB PRO A 5 4.161 -6.074 -1.224 1.00 0.00 C ATOM 57 CG PRO A 5 3.296 -7.220 -0.662 1.00 0.00 C ATOM 58 CD PRO A 5 2.080 -6.600 0.044 1.00 0.00 C ATOM 0 HA PRO A 5 4.267 -4.152 -0.279 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.216 -6.133 -2.311 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.182 -6.144 -0.849 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.973 -7.882 -1.465 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.874 -7.825 0.037 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.157 -6.827 -0.489 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.969 -6.992 1.055 1.00 0.00 H new ATOM 66 N ALA A 6 1.751 -4.247 -2.310 1.00 0.00 N ATOM 67 CA ALA A 6 1.050 -3.553 -3.433 1.00 0.00 C ATOM 68 C ALA A 6 0.749 -2.114 -2.991 1.00 0.00 C ATOM 69 O ALA A 6 0.677 -1.210 -3.801 1.00 0.00 O ATOM 70 CB ALA A 6 -0.254 -4.299 -3.744 1.00 0.00 C ATOM 0 H ALA A 6 1.196 -4.968 -1.849 1.00 0.00 H new ATOM 0 HA ALA A 6 1.669 -3.539 -4.330 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.773 -3.800 -4.562 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.026 -5.326 -4.031 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.891 -4.303 -2.859 1.00 0.00 H new ATOM 76 N CYS A 7 0.587 -1.962 -1.698 1.00 0.00 N ATOM 77 CA CYS A 7 0.294 -0.636 -1.092 1.00 0.00 C ATOM 78 C CYS A 7 1.544 0.250 -1.074 1.00 0.00 C ATOM 79 O CYS A 7 1.477 1.353 -0.575 1.00 0.00 O ATOM 80 CB CYS A 7 -0.184 -0.838 0.327 1.00 0.00 C ATOM 81 SG CYS A 7 -1.689 -1.788 0.636 1.00 0.00 S ATOM 0 H CYS A 7 0.649 -2.726 -1.025 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.473 -0.144 -1.690 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.624 -1.319 0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.326 0.149 0.767 1.00 0.00 H new ATOM 86 N GLY A 8 2.637 -0.245 -1.607 1.00 0.00 N ATOM 87 CA GLY A 8 3.926 0.528 -1.648 1.00 0.00 C ATOM 88 C GLY A 8 3.745 2.043 -1.877 1.00 0.00 C ATOM 89 O GLY A 8 4.478 2.847 -1.332 1.00 0.00 O ATOM 0 H GLY A 8 2.693 -1.174 -2.025 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.459 0.374 -0.710 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.554 0.124 -2.442 1.00 0.00 H new ATOM 93 N ARG A 9 2.765 2.372 -2.679 1.00 0.00 N ATOM 94 CA ARG A 9 2.446 3.790 -3.009 1.00 0.00 C ATOM 95 C ARG A 9 1.652 4.504 -1.900 1.00 0.00 C ATOM 96 O ARG A 9 1.939 5.638 -1.573 1.00 0.00 O ATOM 97 CB ARG A 9 1.638 3.791 -4.308 1.00 0.00 C ATOM 98 CG ARG A 9 2.433 3.204 -5.483 1.00 0.00 C ATOM 99 CD ARG A 9 3.531 4.182 -5.886 1.00 0.00 C ATOM 100 NE ARG A 9 4.244 3.629 -7.079 1.00 0.00 N ATOM 101 CZ ARG A 9 5.093 4.354 -7.766 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.340 5.590 -7.424 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.676 3.806 -8.795 1.00 0.00 N ATOM 0 H ARG A 9 2.154 1.692 -3.132 1.00 0.00 H new ATOM 0 HA ARG A 9 3.382 4.339 -3.113 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.723 3.215 -4.166 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.338 4.811 -4.547 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.869 2.246 -5.200 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.770 3.015 -6.327 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.103 5.157 -6.119 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.229 4.329 -5.062 1.00 0.00 H new ATOM 0 HE ARG A 9 4.066 2.666 -7.364 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.871 5.999 -6.616 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.002 6.146 -7.965 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.466 2.840 -9.045 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.342 4.344 -9.350 1.00 0.00 H new ATOM 117 N HIS A 10 0.679 3.809 -1.362 1.00 0.00 N ATOM 118 CA HIS A 10 -0.191 4.368 -0.274 1.00 0.00 C ATOM 119 C HIS A 10 -0.295 3.474 0.977 1.00 0.00 C ATOM 120 O HIS A 10 -1.349 3.318 1.565 1.00 0.00 O ATOM 121 CB HIS A 10 -1.588 4.620 -0.902 1.00 0.00 C ATOM 122 CG HIS A 10 -2.091 3.379 -1.653 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.720 3.412 -2.781 1.00 0.00 N ATOM 124 CD2 HIS A 10 -2.010 2.032 -1.351 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.009 2.207 -3.157 1.00 0.00 C ATOM 126 NE2 HIS A 10 -2.586 1.316 -2.296 1.00 0.00 N ATOM 0 H HIS A 10 0.445 2.855 -1.637 1.00 0.00 H new ATOM 0 HA HIS A 10 0.261 5.288 0.096 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.298 4.888 -0.120 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.534 5.466 -1.587 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.542 1.625 -0.467 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.535 1.966 -4.069 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.680 0.302 -2.345 1.00 0.00 H new ATOM 134 N TYR A 11 0.827 2.917 1.343 1.00 0.00 N ATOM 135 CA TYR A 11 0.906 2.020 2.543 1.00 0.00 C ATOM 136 C TYR A 11 0.784 2.871 3.798 1.00 0.00 C ATOM 137 O TYR A 11 1.109 4.044 3.795 1.00 0.00 O ATOM 138 CB TYR A 11 2.245 1.294 2.517 1.00 0.00 C ATOM 139 CG TYR A 11 2.533 0.435 3.759 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.118 1.004 4.876 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.234 -0.912 3.775 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.398 0.241 5.986 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.515 -1.676 4.887 1.00 0.00 C ATOM 144 CZ TYR A 11 3.101 -1.105 6.000 1.00 0.00 C ATOM 145 OH TYR A 11 3.385 -1.873 7.111 1.00 0.00 O ATOM 0 H TYR A 11 1.713 3.046 0.854 1.00 0.00 H new ATOM 0 HA TYR A 11 0.101 1.285 2.534 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.280 0.656 1.634 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.041 2.031 2.409 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.357 2.057 4.877 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.777 -1.370 2.911 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.853 0.699 6.852 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.275 -2.729 4.888 1.00 0.00 H new ATOM 0 HH TYR A 11 2.558 -2.273 7.453 1.00 0.00 H new ATOM 155 N SER A 12 0.321 2.226 4.833 1.00 0.00 N ATOM 156 CA SER A 12 0.135 2.918 6.145 1.00 0.00 C ATOM 157 C SER A 12 -0.276 1.908 7.225 1.00 0.00 C ATOM 158 O SER A 12 -1.402 1.906 7.688 1.00 0.00 O ATOM 159 CB SER A 12 -0.951 4.007 5.961 1.00 0.00 C ATOM 160 OG SER A 12 -1.023 4.673 7.215 1.00 0.00 O ATOM 0 H SER A 12 0.060 1.240 4.828 1.00 0.00 H new ATOM 0 HA SER A 12 1.068 3.380 6.468 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.684 4.699 5.162 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.911 3.565 5.693 1.00 0.00 H new ATOM 0 HG SER A 12 -1.697 5.383 7.170 1.00 0.00 H new ATOM 166 N CYS A 13 0.657 1.068 7.597 1.00 0.00 N ATOM 167 CA CYS A 13 0.363 0.042 8.645 1.00 0.00 C ATOM 168 C CYS A 13 1.666 -0.483 9.264 1.00 0.00 C ATOM 169 O CYS A 13 1.716 -1.540 9.861 1.00 0.00 O ATOM 170 CB CYS A 13 -0.426 -1.100 7.991 1.00 0.00 C ATOM 171 SG CYS A 13 0.455 -2.271 6.934 1.00 0.00 S ATOM 0 H CYS A 13 1.606 1.048 7.223 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.226 0.486 9.448 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.904 -1.670 8.788 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.223 -0.653 7.396 1.00 0.00 H new HETATM 176 N NH2 A 14 2.753 0.228 9.143 1.00 0.00 N TER 179 NH2 A 14