USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=5 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+ 161:sc= -0.1 (180deg=-0.618) USER MOD Single : A 4 ASN :FLIP amide:sc= 0.118 F(o=-4.7,f=0.12) USER MOD Single : A 10 HIS : no HE2:sc= -1.6 K(o=-1.6,f=-2.4) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.268 3.768 1.521 1.00 0.00 N ATOM 2 CA GLU A 1 -5.867 3.371 1.199 1.00 0.00 C ATOM 3 C GLU A 1 -5.145 3.053 2.530 1.00 0.00 C ATOM 4 O GLU A 1 -3.955 3.251 2.681 1.00 0.00 O ATOM 5 CB GLU A 1 -5.199 4.553 0.436 1.00 0.00 C ATOM 6 CG GLU A 1 -3.817 4.177 -0.160 1.00 0.00 C ATOM 7 CD GLU A 1 -3.976 3.041 -1.190 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.348 3.368 -2.304 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.719 1.912 -0.808 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.676 4.286 0.716 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.836 2.917 1.709 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.271 4.379 2.363 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.820 2.485 0.565 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.859 4.881 -0.367 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.080 5.397 1.115 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -3.368 5.049 -0.635 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.142 3.865 0.636 1.00 0.00 H new ATOM 18 N CYS A 2 -5.917 2.556 3.466 1.00 0.00 N ATOM 19 CA CYS A 2 -5.389 2.191 4.818 1.00 0.00 C ATOM 20 C CYS A 2 -4.880 0.755 4.827 1.00 0.00 C ATOM 21 O CYS A 2 -5.693 -0.134 4.664 1.00 0.00 O ATOM 22 CB CYS A 2 -6.511 2.330 5.841 1.00 0.00 C ATOM 23 SG CYS A 2 -7.291 3.956 5.953 1.00 0.00 S ATOM 0 H CYS A 2 -6.915 2.384 3.346 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.562 2.857 5.066 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.282 1.596 5.606 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.114 2.072 6.823 1.00 0.00 H new ATOM 28 N CYS A 3 -3.583 0.589 5.017 1.00 0.00 N ATOM 29 CA CYS A 3 -2.924 -0.768 5.054 1.00 0.00 C ATOM 30 C CYS A 3 -3.811 -1.833 4.401 1.00 0.00 C ATOM 31 O CYS A 3 -4.362 -2.688 5.069 1.00 0.00 O ATOM 32 CB CYS A 3 -2.636 -1.165 6.527 1.00 0.00 C ATOM 33 SG CYS A 3 -1.301 -0.358 7.443 1.00 0.00 S ATOM 0 H CYS A 3 -2.934 1.364 5.152 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.991 -0.710 4.494 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.556 -1.007 7.090 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.435 -2.236 6.540 1.00 0.00 H new ATOM 38 N ASN A 4 -3.919 -1.731 3.103 1.00 0.00 N ATOM 39 CA ASN A 4 -4.758 -2.688 2.335 1.00 0.00 C ATOM 40 C ASN A 4 -4.000 -3.668 1.415 1.00 0.00 C ATOM 41 O ASN A 4 -3.417 -3.245 0.438 1.00 0.00 O ATOM 42 CB ASN A 4 -5.740 -1.884 1.506 1.00 0.00 C ATOM 43 CG ASN A 4 -5.049 -0.686 0.831 1.00 0.00 C ATOM 44 OD1 ASN A 4 -4.786 0.373 1.544 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -4.744 -0.707 -0.345 1.00 0.00 N flip ATOM 0 H ASN A 4 -3.456 -1.018 2.540 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.240 -3.326 3.076 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.188 -2.524 0.746 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.551 -1.529 2.142 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.946 -1.532 -0.910 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.286 0.100 -0.767 1.00 0.00 H new ATOM 52 N PRO A 5 -4.032 -4.943 1.726 1.00 0.00 N ATOM 53 CA PRO A 5 -4.840 -5.539 2.826 1.00 0.00 C ATOM 54 C PRO A 5 -4.145 -5.372 4.192 1.00 0.00 C ATOM 55 O PRO A 5 -4.787 -5.492 5.217 1.00 0.00 O ATOM 56 CB PRO A 5 -5.012 -6.992 2.435 1.00 0.00 C ATOM 57 CG PRO A 5 -3.839 -7.321 1.486 1.00 0.00 C ATOM 58 CD PRO A 5 -3.247 -5.982 0.997 1.00 0.00 C ATOM 0 HA PRO A 5 -5.804 -5.045 2.947 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.995 -7.637 3.314 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.970 -7.152 1.941 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.081 -7.909 2.003 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.185 -7.918 0.642 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.184 -5.910 1.226 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.349 -5.873 -0.083 1.00 0.00 H new ATOM 66 N ALA A 6 -2.860 -5.100 4.163 1.00 0.00 N ATOM 67 CA ALA A 6 -2.081 -4.918 5.430 1.00 0.00 C ATOM 68 C ALA A 6 -0.732 -4.215 5.171 1.00 0.00 C ATOM 69 O ALA A 6 0.323 -4.757 5.446 1.00 0.00 O ATOM 70 CB ALA A 6 -1.850 -6.305 6.050 1.00 0.00 C ATOM 0 H ALA A 6 -2.314 -4.996 3.308 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.645 -4.282 6.112 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.284 -6.200 6.975 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.811 -6.773 6.264 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.291 -6.927 5.351 1.00 0.00 H new ATOM 76 N CYS A 7 -0.816 -3.017 4.647 1.00 0.00 N ATOM 77 CA CYS A 7 0.399 -2.195 4.331 1.00 0.00 C ATOM 78 C CYS A 7 1.519 -2.983 3.637 1.00 0.00 C ATOM 79 O CYS A 7 2.680 -2.910 3.997 1.00 0.00 O ATOM 80 CB CYS A 7 0.897 -1.536 5.660 1.00 0.00 C ATOM 81 SG CYS A 7 0.078 0.038 6.025 1.00 0.00 S ATOM 0 H CYS A 7 -1.699 -2.561 4.418 1.00 0.00 H new ATOM 0 HA CYS A 7 0.115 -1.432 3.606 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.728 -2.227 6.486 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.973 -1.372 5.596 1.00 0.00 H new ATOM 86 N GLY A 8 1.099 -3.728 2.642 1.00 0.00 N ATOM 87 CA GLY A 8 2.044 -4.563 1.838 1.00 0.00 C ATOM 88 C GLY A 8 3.046 -3.585 1.237 1.00 0.00 C ATOM 89 O GLY A 8 4.239 -3.687 1.447 1.00 0.00 O ATOM 0 H GLY A 8 0.124 -3.793 2.349 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.545 -5.301 2.464 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.516 -5.112 1.058 1.00 0.00 H new ATOM 93 N ARG A 9 2.490 -2.659 0.498 1.00 0.00 N ATOM 94 CA ARG A 9 3.305 -1.605 -0.169 1.00 0.00 C ATOM 95 C ARG A 9 3.144 -0.350 0.708 1.00 0.00 C ATOM 96 O ARG A 9 3.115 0.762 0.216 1.00 0.00 O ATOM 97 CB ARG A 9 2.748 -1.398 -1.591 1.00 0.00 C ATOM 98 CG ARG A 9 2.735 -2.749 -2.363 1.00 0.00 C ATOM 99 CD ARG A 9 4.167 -3.286 -2.575 1.00 0.00 C ATOM 100 NE ARG A 9 4.959 -2.260 -3.323 1.00 0.00 N ATOM 101 CZ ARG A 9 6.261 -2.345 -3.437 1.00 0.00 C ATOM 102 NH1 ARG A 9 6.914 -3.341 -2.896 1.00 0.00 N ATOM 103 NH2 ARG A 9 6.880 -1.410 -4.102 1.00 0.00 N ATOM 0 H ARG A 9 1.487 -2.590 0.327 1.00 0.00 H new ATOM 0 HA ARG A 9 4.361 -1.857 -0.268 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.738 -0.991 -1.539 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.358 -0.670 -2.126 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.148 -3.481 -1.809 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.248 -2.614 -3.329 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.636 -3.499 -1.615 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.141 -4.223 -3.132 1.00 0.00 H new ATOM 0 HE ARG A 9 4.472 -1.474 -3.755 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.409 -4.061 -2.379 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.928 -3.398 -2.991 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.351 -0.642 -4.515 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.894 -1.446 -4.209 1.00 0.00 H new ATOM 117 N HIS A 10 3.046 -0.608 1.996 1.00 0.00 N ATOM 118 CA HIS A 10 2.878 0.440 3.054 1.00 0.00 C ATOM 119 C HIS A 10 1.970 1.589 2.605 1.00 0.00 C ATOM 120 O HIS A 10 2.366 2.731 2.471 1.00 0.00 O ATOM 121 CB HIS A 10 4.301 0.956 3.458 1.00 0.00 C ATOM 122 CG HIS A 10 5.102 1.432 2.238 1.00 0.00 C ATOM 123 ND1 HIS A 10 5.025 2.605 1.702 1.00 0.00 N ATOM 124 CD2 HIS A 10 6.040 0.766 1.466 1.00 0.00 C ATOM 125 CE1 HIS A 10 5.830 2.678 0.692 1.00 0.00 C ATOM 126 NE2 HIS A 10 6.481 1.555 0.507 1.00 0.00 N ATOM 0 H HIS A 10 3.078 -1.556 2.371 1.00 0.00 H new ATOM 0 HA HIS A 10 2.380 -0.003 3.917 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.202 1.775 4.170 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.847 0.159 3.963 1.00 0.00 H new ATOM 0 HD1 HIS A 10 4.421 3.360 2.026 1.00 0.00 H new ATOM 0 HD2 HIS A 10 6.363 -0.252 1.627 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.951 3.557 0.076 1.00 0.00 H new ATOM 134 N TYR A 11 0.740 1.200 2.387 1.00 0.00 N ATOM 135 CA TYR A 11 -0.323 2.136 1.942 1.00 0.00 C ATOM 136 C TYR A 11 -0.504 3.280 2.954 1.00 0.00 C ATOM 137 O TYR A 11 -0.109 3.166 4.099 1.00 0.00 O ATOM 138 CB TYR A 11 -1.618 1.325 1.775 1.00 0.00 C ATOM 139 CG TYR A 11 -1.308 0.101 0.891 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.068 0.265 -0.458 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.244 -1.171 1.425 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.768 -0.815 -1.257 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.943 -2.250 0.624 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.703 -2.082 -0.720 1.00 0.00 C ATOM 145 OH TYR A 11 -0.400 -3.169 -1.512 1.00 0.00 O ATOM 0 H TYR A 11 0.424 0.237 2.505 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.050 2.599 0.994 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.995 1.006 2.747 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.394 1.938 1.317 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.116 1.253 -0.892 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.431 -1.321 2.478 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.583 -0.668 -2.311 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.895 -3.239 1.056 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.397 -3.982 -0.965 1.00 0.00 H new ATOM 155 N SER A 12 -1.104 4.344 2.486 1.00 0.00 N ATOM 156 CA SER A 12 -1.346 5.548 3.346 1.00 0.00 C ATOM 157 C SER A 12 -2.830 5.735 3.683 1.00 0.00 C ATOM 158 O SER A 12 -3.615 6.135 2.846 1.00 0.00 O ATOM 159 CB SER A 12 -0.805 6.781 2.596 1.00 0.00 C ATOM 160 OG SER A 12 -1.024 7.871 3.482 1.00 0.00 O ATOM 0 H SER A 12 -1.443 4.433 1.528 1.00 0.00 H new ATOM 0 HA SER A 12 -0.831 5.413 4.297 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.254 6.668 2.362 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.327 6.929 1.650 1.00 0.00 H new ATOM 0 HG SER A 12 -0.700 8.698 3.069 1.00 0.00 H new ATOM 166 N CYS A 13 -3.160 5.432 4.913 1.00 0.00 N ATOM 167 CA CYS A 13 -4.557 5.560 5.395 1.00 0.00 C ATOM 168 C CYS A 13 -4.992 7.026 5.491 1.00 0.00 C ATOM 169 O CYS A 13 -6.121 7.379 5.214 1.00 0.00 O ATOM 170 CB CYS A 13 -4.656 4.888 6.769 1.00 0.00 C ATOM 171 SG CYS A 13 -6.290 4.725 7.523 1.00 0.00 S ATOM 0 H CYS A 13 -2.500 5.094 5.614 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.224 5.074 4.682 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.228 3.889 6.683 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.025 5.447 7.460 1.00 0.00 H new HETATM 176 N NH2 A 14 -4.119 7.911 5.882 1.00 0.00 N TER 179 NH2 A 14