USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.609 K(o=-0.61,f=0.24) USER MOD Single : A 10 HIS : no HD1:sc= -0.889 K(o=-0.89,f=-4.4!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -35:sc= 0.379 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 4.428 -5.638 6.037 1.00 0.00 N ATOM 2 CA GLU A 1 4.204 -4.763 4.854 1.00 0.00 C ATOM 3 C GLU A 1 3.307 -5.542 3.883 1.00 0.00 C ATOM 4 O GLU A 1 3.621 -6.652 3.496 1.00 0.00 O ATOM 5 CB GLU A 1 5.563 -4.429 4.181 1.00 0.00 C ATOM 6 CG GLU A 1 5.428 -3.294 3.127 1.00 0.00 C ATOM 7 CD GLU A 1 4.473 -3.675 1.977 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.832 -4.583 1.245 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.435 -3.041 1.896 1.00 0.00 O ATOM 0 H1 GLU A 1 5.034 -5.145 6.723 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.515 -5.863 6.481 1.00 0.00 H new ATOM 0 H3 GLU A 1 4.892 -6.518 5.735 1.00 0.00 H new ATOM 0 HA GLU A 1 3.733 -3.823 5.144 1.00 0.00 H new ATOM 0 HB2 GLU A 1 6.282 -4.131 4.944 1.00 0.00 H new ATOM 0 HB3 GLU A 1 5.960 -5.324 3.701 1.00 0.00 H new ATOM 0 HG2 GLU A 1 5.064 -2.390 3.615 1.00 0.00 H new ATOM 0 HG3 GLU A 1 6.411 -3.062 2.718 1.00 0.00 H new ATOM 18 N CYS A 2 2.214 -4.923 3.518 1.00 0.00 N ATOM 19 CA CYS A 2 1.239 -5.555 2.574 1.00 0.00 C ATOM 20 C CYS A 2 0.401 -4.466 1.948 1.00 0.00 C ATOM 21 O CYS A 2 0.266 -4.307 0.751 1.00 0.00 O ATOM 22 CB CYS A 2 0.227 -6.499 3.283 1.00 0.00 C ATOM 23 SG CYS A 2 -1.008 -5.815 4.440 1.00 0.00 S ATOM 0 H CYS A 2 1.950 -3.991 3.839 1.00 0.00 H new ATOM 0 HA CYS A 2 1.830 -6.126 1.858 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.319 -7.031 2.504 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.807 -7.242 3.831 1.00 0.00 H new ATOM 28 N CYS A 3 -0.123 -3.760 2.901 1.00 0.00 N ATOM 29 CA CYS A 3 -1.023 -2.622 2.694 1.00 0.00 C ATOM 30 C CYS A 3 -0.360 -1.323 3.156 1.00 0.00 C ATOM 31 O CYS A 3 -0.893 -0.254 2.938 1.00 0.00 O ATOM 32 CB CYS A 3 -2.234 -3.081 3.476 1.00 0.00 C ATOM 33 SG CYS A 3 -2.520 -4.882 3.448 1.00 0.00 S ATOM 0 H CYS A 3 0.058 -3.951 3.886 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.287 -2.375 1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.124 -2.760 4.512 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.117 -2.580 3.079 1.00 0.00 H new ATOM 38 N ASN A 4 0.784 -1.466 3.783 1.00 0.00 N ATOM 39 CA ASN A 4 1.554 -0.297 4.284 1.00 0.00 C ATOM 40 C ASN A 4 2.983 -0.304 3.690 1.00 0.00 C ATOM 41 O ASN A 4 3.956 -0.383 4.417 1.00 0.00 O ATOM 42 CB ASN A 4 1.556 -0.414 5.806 1.00 0.00 C ATOM 43 CG ASN A 4 1.975 0.918 6.446 1.00 0.00 C ATOM 44 OD1 ASN A 4 3.145 1.230 6.557 1.00 0.00 O ATOM 45 ND2 ASN A 4 1.053 1.733 6.881 1.00 0.00 N ATOM 0 H ASN A 4 1.221 -2.369 3.970 1.00 0.00 H new ATOM 0 HA ASN A 4 1.109 0.651 3.982 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.563 -0.697 6.156 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.240 -1.204 6.115 1.00 0.00 H new ATOM 0 HD21 ASN A 4 1.317 2.621 7.308 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.068 1.482 6.793 1.00 0.00 H new ATOM 52 N PRO A 5 3.083 -0.221 2.380 1.00 0.00 N ATOM 53 CA PRO A 5 4.363 0.078 1.680 1.00 0.00 C ATOM 54 C PRO A 5 4.617 1.572 1.843 1.00 0.00 C ATOM 55 O PRO A 5 5.604 2.014 2.400 1.00 0.00 O ATOM 56 CB PRO A 5 4.142 -0.318 0.241 1.00 0.00 C ATOM 57 CG PRO A 5 2.619 -0.325 0.023 1.00 0.00 C ATOM 58 CD PRO A 5 1.964 -0.410 1.406 1.00 0.00 C ATOM 0 HA PRO A 5 5.230 -0.456 2.069 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.628 0.386 -0.435 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.568 -1.301 0.038 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.301 0.578 -0.499 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.323 -1.172 -0.596 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.201 0.359 1.529 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.473 -1.372 1.551 1.00 0.00 H new ATOM 66 N ALA A 6 3.654 2.276 1.318 1.00 0.00 N ATOM 67 CA ALA A 6 3.627 3.757 1.327 1.00 0.00 C ATOM 68 C ALA A 6 2.224 4.210 0.902 1.00 0.00 C ATOM 69 O ALA A 6 2.051 5.186 0.196 1.00 0.00 O ATOM 70 CB ALA A 6 4.701 4.286 0.348 1.00 0.00 C ATOM 0 H ALA A 6 2.845 1.856 0.860 1.00 0.00 H new ATOM 0 HA ALA A 6 3.846 4.150 2.320 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.688 5.376 0.348 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.684 3.935 0.662 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.489 3.921 -0.657 1.00 0.00 H new ATOM 76 N CYS A 7 1.258 3.457 1.367 1.00 0.00 N ATOM 77 CA CYS A 7 -0.168 3.735 1.064 1.00 0.00 C ATOM 78 C CYS A 7 -1.064 3.072 2.115 1.00 0.00 C ATOM 79 O CYS A 7 -2.225 2.790 1.892 1.00 0.00 O ATOM 80 CB CYS A 7 -0.447 3.211 -0.374 1.00 0.00 C ATOM 81 SG CYS A 7 -2.008 3.588 -1.210 1.00 0.00 S ATOM 0 H CYS A 7 1.410 2.641 1.959 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.387 4.802 1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.356 3.582 -1.012 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.354 2.125 -0.343 1.00 0.00 H new ATOM 86 N GLY A 8 -0.452 2.859 3.249 1.00 0.00 N ATOM 87 CA GLY A 8 -1.134 2.225 4.420 1.00 0.00 C ATOM 88 C GLY A 8 -1.562 3.314 5.396 1.00 0.00 C ATOM 89 O GLY A 8 -2.594 3.207 6.029 1.00 0.00 O ATOM 0 H GLY A 8 0.523 3.105 3.419 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.002 1.656 4.087 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.462 1.522 4.912 1.00 0.00 H new ATOM 93 N ARG A 9 -0.742 4.334 5.482 1.00 0.00 N ATOM 94 CA ARG A 9 -1.031 5.487 6.394 1.00 0.00 C ATOM 95 C ARG A 9 -2.375 6.097 5.951 1.00 0.00 C ATOM 96 O ARG A 9 -3.109 6.659 6.739 1.00 0.00 O ATOM 97 CB ARG A 9 0.115 6.508 6.259 1.00 0.00 C ATOM 98 CG ARG A 9 -0.101 7.694 7.232 1.00 0.00 C ATOM 99 CD ARG A 9 1.058 8.699 7.095 1.00 0.00 C ATOM 100 NE ARG A 9 2.334 8.015 7.475 1.00 0.00 N ATOM 101 CZ ARG A 9 3.489 8.627 7.391 1.00 0.00 C ATOM 102 NH1 ARG A 9 3.560 9.862 6.969 1.00 0.00 N ATOM 103 NH2 ARG A 9 4.558 7.967 7.740 1.00 0.00 N ATOM 0 H ARG A 9 0.126 4.418 4.953 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.099 5.180 7.438 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.068 6.024 6.471 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.165 6.875 5.234 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.049 8.186 7.015 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.159 7.329 8.257 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.118 9.069 6.072 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.887 9.563 7.737 1.00 0.00 H new ATOM 0 HE ARG A 9 2.303 7.051 7.807 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.711 10.359 6.701 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.465 10.329 6.908 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.479 7.004 8.066 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.473 8.414 7.687 1.00 0.00 H new ATOM 117 N HIS A 10 -2.626 5.945 4.674 1.00 0.00 N ATOM 118 CA HIS A 10 -3.873 6.455 4.035 1.00 0.00 C ATOM 119 C HIS A 10 -5.049 5.615 4.548 1.00 0.00 C ATOM 120 O HIS A 10 -6.077 6.138 4.932 1.00 0.00 O ATOM 121 CB HIS A 10 -3.741 6.310 2.513 1.00 0.00 C ATOM 122 CG HIS A 10 -2.493 7.061 2.035 1.00 0.00 C ATOM 123 ND1 HIS A 10 -1.278 6.738 2.341 1.00 0.00 N ATOM 124 CD2 HIS A 10 -2.356 8.178 1.229 1.00 0.00 C ATOM 125 CE1 HIS A 10 -0.453 7.565 1.784 1.00 0.00 C ATOM 126 NE2 HIS A 10 -1.080 8.478 1.083 1.00 0.00 N ATOM 0 H HIS A 10 -1.994 5.471 4.029 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.039 7.504 4.279 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.671 5.257 2.242 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.629 6.707 2.021 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.175 8.724 0.784 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.621 7.510 1.884 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.674 9.245 0.547 1.00 0.00 H new ATOM 134 N TYR A 11 -4.829 4.323 4.532 1.00 0.00 N ATOM 135 CA TYR A 11 -5.834 3.333 4.985 1.00 0.00 C ATOM 136 C TYR A 11 -5.184 1.942 5.075 1.00 0.00 C ATOM 137 O TYR A 11 -4.927 1.454 6.158 1.00 0.00 O ATOM 138 CB TYR A 11 -7.010 3.337 3.975 1.00 0.00 C ATOM 139 CG TYR A 11 -8.049 2.261 4.340 1.00 0.00 C ATOM 140 CD1 TYR A 11 -8.670 2.260 5.575 1.00 0.00 C ATOM 141 CD2 TYR A 11 -8.374 1.273 3.430 1.00 0.00 C ATOM 142 CE1 TYR A 11 -9.598 1.290 5.891 1.00 0.00 C ATOM 143 CE2 TYR A 11 -9.301 0.305 3.747 1.00 0.00 C ATOM 144 CZ TYR A 11 -9.919 0.306 4.980 1.00 0.00 C ATOM 145 OH TYR A 11 -10.847 -0.664 5.298 1.00 0.00 O ATOM 0 H TYR A 11 -3.956 3.907 4.209 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.211 3.590 5.975 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.484 4.318 3.966 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.632 3.157 2.969 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.427 3.025 6.298 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.897 1.260 2.461 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.077 1.301 6.859 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.546 -0.460 3.025 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.953 -1.277 4.540 1.00 0.00 H new ATOM 155 N SER A 12 -4.944 1.366 3.924 1.00 0.00 N ATOM 156 CA SER A 12 -4.322 0.014 3.787 1.00 0.00 C ATOM 157 C SER A 12 -4.369 -0.364 2.297 1.00 0.00 C ATOM 158 O SER A 12 -5.226 -1.108 1.860 1.00 0.00 O ATOM 159 CB SER A 12 -5.115 -1.035 4.644 1.00 0.00 C ATOM 160 OG SER A 12 -6.480 -0.891 4.277 1.00 0.00 O ATOM 0 H SER A 12 -5.166 1.803 3.029 1.00 0.00 H new ATOM 0 HA SER A 12 -3.293 0.024 4.145 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.763 -2.047 4.445 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.976 -0.853 5.710 1.00 0.00 H new ATOM 0 HG SER A 12 -6.670 0.051 4.085 1.00 0.00 H new ATOM 166 N CYS A 13 -3.430 0.174 1.559 1.00 0.00 N ATOM 167 CA CYS A 13 -3.333 -0.086 0.092 1.00 0.00 C ATOM 168 C CYS A 13 -1.925 -0.535 -0.244 1.00 0.00 C ATOM 169 O CYS A 13 -1.693 -1.463 -0.992 1.00 0.00 O ATOM 170 CB CYS A 13 -3.686 1.216 -0.609 1.00 0.00 C ATOM 171 SG CYS A 13 -2.671 1.835 -1.970 1.00 0.00 S ATOM 0 H CYS A 13 -2.710 0.798 1.923 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.012 -0.875 -0.230 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.702 1.111 -0.989 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.710 1.995 0.153 1.00 0.00 H new HETATM 176 N NH2 A 14 -0.959 0.132 0.306 1.00 0.00 N TER 179 NH2 A 14