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+ -111:sc= 0.0554 (180deg=0) USER MOD Single : A 4 ASN :FLIP amide:sc= 1.04 F(o=-0.74,f=1) USER MOD Single : A 10 HIS : no HD1:sc= -1.07 X(o=-1.1,f=-0.69) USER MOD Single : A 11 TYR OH : rot -50:sc= 1.29 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.501 3.819 4.423 1.00 0.00 N ATOM 2 CA GLU A 1 -5.276 3.060 4.801 1.00 0.00 C ATOM 3 C GLU A 1 -5.141 1.809 3.940 1.00 0.00 C ATOM 4 O GLU A 1 -6.098 1.301 3.387 1.00 0.00 O ATOM 5 CB GLU A 1 -5.354 2.673 6.299 1.00 0.00 C ATOM 6 CG GLU A 1 -4.155 1.784 6.780 1.00 0.00 C ATOM 7 CD GLU A 1 -4.376 0.258 6.633 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.339 -0.165 6.013 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.523 -0.423 7.178 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.229 4.712 3.965 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.071 3.252 3.764 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.060 4.024 5.276 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.400 3.687 4.635 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.385 3.582 6.900 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.287 2.139 6.480 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -3.265 2.064 6.216 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.952 2.008 7.827 1.00 0.00 H new ATOM 18 N CYS A 2 -3.915 1.367 3.874 1.00 0.00 N ATOM 19 CA CYS A 2 -3.544 0.155 3.092 1.00 0.00 C ATOM 20 C CYS A 2 -2.490 -0.616 3.908 1.00 0.00 C ATOM 21 O CYS A 2 -1.917 -0.080 4.839 1.00 0.00 O ATOM 22 CB CYS A 2 -2.989 0.639 1.780 1.00 0.00 C ATOM 23 SG CYS A 2 -3.178 -0.363 0.287 1.00 0.00 S ATOM 0 H CYS A 2 -3.129 1.813 4.347 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.386 -0.510 2.900 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.441 1.610 1.577 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.922 0.807 1.923 1.00 0.00 H new ATOM 28 N CYS A 3 -2.259 -1.849 3.530 1.00 0.00 N ATOM 29 CA CYS A 3 -1.256 -2.689 4.257 1.00 0.00 C ATOM 30 C CYS A 3 -0.759 -3.887 3.428 1.00 0.00 C ATOM 31 O CYS A 3 -0.907 -5.034 3.809 1.00 0.00 O ATOM 32 CB CYS A 3 -1.907 -3.176 5.566 1.00 0.00 C ATOM 33 SG CYS A 3 -0.794 -3.909 6.786 1.00 0.00 S ATOM 0 H CYS A 3 -2.723 -2.311 2.748 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.375 -2.079 4.457 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.416 -2.331 6.030 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.672 -3.911 5.315 1.00 0.00 H new ATOM 38 N ASN A 4 -0.176 -3.568 2.302 1.00 0.00 N ATOM 39 CA ASN A 4 0.371 -4.615 1.374 1.00 0.00 C ATOM 40 C ASN A 4 1.732 -4.169 0.793 1.00 0.00 C ATOM 41 O ASN A 4 2.107 -3.022 0.931 1.00 0.00 O ATOM 42 CB ASN A 4 -0.643 -4.841 0.233 1.00 0.00 C ATOM 43 CG ASN A 4 -1.971 -5.328 0.827 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.126 -6.604 1.056 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -2.874 -4.559 1.090 1.00 0.00 N flip ATOM 0 H ASN A 4 -0.051 -2.609 1.976 1.00 0.00 H new ATOM 0 HA ASN A 4 0.527 -5.543 1.924 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.797 -3.915 -0.322 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.256 -5.575 -0.473 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.761 -3.561 0.914 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.745 -4.912 1.487 1.00 0.00 H new ATOM 52 N PRO A 5 2.444 -5.078 0.159 1.00 0.00 N ATOM 53 CA PRO A 5 3.607 -4.723 -0.706 1.00 0.00 C ATOM 54 C PRO A 5 3.056 -3.954 -1.914 1.00 0.00 C ATOM 55 O PRO A 5 3.713 -3.101 -2.480 1.00 0.00 O ATOM 56 CB PRO A 5 4.265 -6.049 -1.093 1.00 0.00 C ATOM 57 CG PRO A 5 3.456 -7.176 -0.421 1.00 0.00 C ATOM 58 CD PRO A 5 2.202 -6.548 0.209 1.00 0.00 C ATOM 0 HA PRO A 5 4.351 -4.090 -0.222 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.271 -6.173 -2.176 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.304 -6.073 -0.764 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.176 -7.933 -1.153 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.056 -7.675 0.340 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.303 -6.820 -0.345 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.061 -6.891 1.234 1.00 0.00 H new ATOM 66 N ALA A 6 1.839 -4.306 -2.249 1.00 0.00 N ATOM 67 CA ALA A 6 1.122 -3.672 -3.394 1.00 0.00 C ATOM 68 C ALA A 6 0.746 -2.241 -2.989 1.00 0.00 C ATOM 69 O ALA A 6 0.622 -1.366 -3.825 1.00 0.00 O ATOM 70 CB ALA A 6 -0.139 -4.489 -3.701 1.00 0.00 C ATOM 0 H ALA A 6 1.302 -5.024 -1.763 1.00 0.00 H new ATOM 0 HA ALA A 6 1.751 -3.646 -4.284 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.672 -4.035 -4.537 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.143 -5.509 -3.961 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.785 -4.504 -2.824 1.00 0.00 H new ATOM 76 N CYS A 7 0.581 -2.060 -1.701 1.00 0.00 N ATOM 77 CA CYS A 7 0.220 -0.735 -1.136 1.00 0.00 C ATOM 78 C CYS A 7 1.425 0.207 -1.111 1.00 0.00 C ATOM 79 O CYS A 7 1.300 1.304 -0.612 1.00 0.00 O ATOM 80 CB CYS A 7 -0.276 -0.909 0.277 1.00 0.00 C ATOM 81 SG CYS A 7 -1.809 -1.813 0.581 1.00 0.00 S ATOM 0 H CYS A 7 0.686 -2.799 -1.006 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.555 -0.302 -1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.513 -1.407 0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.394 0.086 0.706 1.00 0.00 H new ATOM 86 N GLY A 8 2.541 -0.242 -1.638 1.00 0.00 N ATOM 87 CA GLY A 8 3.801 0.579 -1.680 1.00 0.00 C ATOM 88 C GLY A 8 3.576 2.103 -1.768 1.00 0.00 C ATOM 89 O GLY A 8 4.284 2.871 -1.147 1.00 0.00 O ATOM 0 H GLY A 8 2.635 -1.169 -2.053 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.389 0.363 -0.788 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.396 0.263 -2.537 1.00 0.00 H new ATOM 93 N ARG A 9 2.589 2.481 -2.541 1.00 0.00 N ATOM 94 CA ARG A 9 2.236 3.915 -2.737 1.00 0.00 C ATOM 95 C ARG A 9 1.381 4.493 -1.591 1.00 0.00 C ATOM 96 O ARG A 9 1.676 5.559 -1.086 1.00 0.00 O ATOM 97 CB ARG A 9 1.479 4.024 -4.067 1.00 0.00 C ATOM 98 CG ARG A 9 2.298 3.476 -5.247 1.00 0.00 C ATOM 99 CD ARG A 9 3.498 4.379 -5.497 1.00 0.00 C ATOM 100 NE ARG A 9 4.249 3.852 -6.679 1.00 0.00 N ATOM 101 CZ ARG A 9 5.350 4.424 -7.100 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.827 5.478 -6.491 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.950 3.910 -8.136 1.00 0.00 N ATOM 0 H ARG A 9 1.997 1.832 -3.059 1.00 0.00 H new ATOM 0 HA ARG A 9 3.155 4.501 -2.746 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.539 3.477 -3.994 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.227 5.068 -4.255 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.632 2.461 -5.031 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.677 3.424 -6.141 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.171 5.402 -5.681 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.143 4.404 -4.619 1.00 0.00 H new ATOM 0 HE ARG A 9 3.896 3.029 -7.168 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.341 5.862 -5.680 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.685 5.916 -6.826 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.561 3.086 -8.594 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.809 4.331 -8.489 1.00 0.00 H new ATOM 117 N HIS A 10 0.353 3.768 -1.219 1.00 0.00 N ATOM 118 CA HIS A 10 -0.577 4.199 -0.123 1.00 0.00 C ATOM 119 C HIS A 10 -0.486 3.307 1.128 1.00 0.00 C ATOM 120 O HIS A 10 -1.451 3.087 1.835 1.00 0.00 O ATOM 121 CB HIS A 10 -2.010 4.200 -0.737 1.00 0.00 C ATOM 122 CG HIS A 10 -3.073 4.645 0.278 1.00 0.00 C ATOM 123 ND1 HIS A 10 -4.319 4.305 0.254 1.00 0.00 N ATOM 124 CD2 HIS A 10 -2.963 5.455 1.393 1.00 0.00 C ATOM 125 CE1 HIS A 10 -4.939 4.846 1.254 1.00 0.00 C ATOM 126 NE2 HIS A 10 -4.133 5.572 1.990 1.00 0.00 N ATOM 0 H HIS A 10 0.113 2.871 -1.640 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.302 5.191 0.234 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.033 4.865 -1.601 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.250 3.200 -1.098 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.050 5.925 1.727 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.992 4.715 1.457 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.359 6.104 2.830 1.00 0.00 H new ATOM 134 N TYR A 11 0.696 2.820 1.371 1.00 0.00 N ATOM 135 CA TYR A 11 0.916 1.936 2.560 1.00 0.00 C ATOM 136 C TYR A 11 0.841 2.778 3.823 1.00 0.00 C ATOM 137 O TYR A 11 1.167 3.950 3.819 1.00 0.00 O ATOM 138 CB TYR A 11 2.283 1.285 2.464 1.00 0.00 C ATOM 139 CG TYR A 11 2.605 0.379 3.663 1.00 0.00 C ATOM 140 CD1 TYR A 11 2.232 -0.950 3.658 1.00 0.00 C ATOM 141 CD2 TYR A 11 3.285 0.879 4.758 1.00 0.00 C ATOM 142 CE1 TYR A 11 2.535 -1.765 4.727 1.00 0.00 C ATOM 143 CE2 TYR A 11 3.588 0.065 5.827 1.00 0.00 C ATOM 144 CZ TYR A 11 3.215 -1.263 5.819 1.00 0.00 C ATOM 145 OH TYR A 11 3.520 -2.081 6.887 1.00 0.00 O ATOM 0 H TYR A 11 1.524 2.993 0.801 1.00 0.00 H new ATOM 0 HA TYR A 11 0.151 1.160 2.588 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.335 0.697 1.548 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.044 2.062 2.388 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.699 -1.354 2.810 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.581 1.917 4.775 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.239 -2.803 4.711 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.120 0.468 6.676 1.00 0.00 H new ATOM 0 HH TYR A 11 2.715 -2.563 7.170 1.00 0.00 H new ATOM 155 N SER A 12 0.414 2.118 4.862 1.00 0.00 N ATOM 156 CA SER A 12 0.274 2.794 6.188 1.00 0.00 C ATOM 157 C SER A 12 -0.081 1.773 7.278 1.00 0.00 C ATOM 158 O SER A 12 -1.177 1.772 7.808 1.00 0.00 O ATOM 159 CB SER A 12 -0.829 3.877 6.064 1.00 0.00 C ATOM 160 OG SER A 12 -0.836 4.538 7.321 1.00 0.00 O ATOM 0 H SER A 12 0.153 1.132 4.853 1.00 0.00 H new ATOM 0 HA SER A 12 1.217 3.260 6.473 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.611 4.572 5.253 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.799 3.430 5.848 1.00 0.00 H new ATOM 0 HG SER A 12 -1.515 5.244 7.315 1.00 0.00 H new ATOM 166 N CYS A 13 0.867 0.922 7.579 1.00 0.00 N ATOM 167 CA CYS A 13 0.632 -0.116 8.628 1.00 0.00 C ATOM 168 C CYS A 13 1.968 -0.661 9.152 1.00 0.00 C ATOM 169 O CYS A 13 2.057 -1.750 9.685 1.00 0.00 O ATOM 170 CB CYS A 13 -0.212 -1.237 8.010 1.00 0.00 C ATOM 171 SG CYS A 13 0.578 -2.435 6.914 1.00 0.00 S ATOM 0 H CYS A 13 1.790 0.901 7.146 1.00 0.00 H new ATOM 0 HA CYS A 13 0.102 0.319 9.476 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.668 -1.793 8.829 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.023 -0.768 7.453 1.00 0.00 H new HETATM 176 N NH2 A 14 3.042 0.069 9.019 1.00 0.00 N TER 179 NH2 A 14