USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 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 Set 1.1: A 1 GLU N :NH3+ -117:sc= -1.25 (180deg=0) USER MOD Set 1.2: A 4 ASN : amide:sc= -6.83! K(o=-8.1!,f=-2.5) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.0701 USER MOD Single : A 12 SER OG : rot 26:sc= 0.0568 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.019 1.907 0.554 1.00 0.00 N ATOM 2 CA GLU A 1 -6.459 2.960 1.451 1.00 0.00 C ATOM 3 C GLU A 1 -6.245 2.371 2.860 1.00 0.00 C ATOM 4 O GLU A 1 -6.874 1.399 3.229 1.00 0.00 O ATOM 5 CB GLU A 1 -7.447 4.153 1.517 1.00 0.00 C ATOM 6 CG GLU A 1 -6.823 5.330 2.301 1.00 0.00 C ATOM 7 CD GLU A 1 -7.819 6.498 2.376 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.831 7.265 1.427 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.510 6.554 3.380 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.346 1.712 -0.215 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.182 1.037 1.100 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.919 2.237 0.151 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.502 3.308 1.062 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.704 4.476 0.508 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.374 3.839 1.997 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.553 5.006 3.306 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -5.904 5.656 1.814 1.00 0.00 H new ATOM 18 N CYS A 2 -5.351 2.991 3.593 1.00 0.00 N ATOM 19 CA CYS A 2 -5.003 2.573 4.987 1.00 0.00 C ATOM 20 C CYS A 2 -4.467 1.136 5.068 1.00 0.00 C ATOM 21 O CYS A 2 -5.219 0.226 5.363 1.00 0.00 O ATOM 22 CB CYS A 2 -6.266 2.710 5.872 1.00 0.00 C ATOM 23 SG CYS A 2 -7.146 4.288 5.835 1.00 0.00 S ATOM 0 H CYS A 2 -4.828 3.803 3.266 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.202 3.223 5.339 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.967 1.928 5.581 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.977 2.511 6.904 1.00 0.00 H new ATOM 28 N CYS A 3 -3.186 0.977 4.808 1.00 0.00 N ATOM 29 CA CYS A 3 -2.542 -0.380 4.856 1.00 0.00 C ATOM 30 C CYS A 3 -3.476 -1.453 4.273 1.00 0.00 C ATOM 31 O CYS A 3 -3.880 -2.375 4.956 1.00 0.00 O ATOM 32 CB CYS A 3 -2.191 -0.679 6.328 1.00 0.00 C ATOM 33 SG CYS A 3 -0.649 0.004 6.979 1.00 0.00 S ATOM 0 H CYS A 3 -2.553 1.738 4.562 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.637 -0.393 4.248 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.009 -0.313 6.949 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.157 -1.761 6.452 1.00 0.00 H new ATOM 38 N ASN A 4 -3.789 -1.284 3.015 1.00 0.00 N ATOM 39 CA ASN A 4 -4.690 -2.235 2.317 1.00 0.00 C ATOM 40 C ASN A 4 -3.965 -3.193 1.348 1.00 0.00 C ATOM 41 O ASN A 4 -3.344 -2.736 0.411 1.00 0.00 O ATOM 42 CB ASN A 4 -5.726 -1.442 1.547 1.00 0.00 C ATOM 43 CG ASN A 4 -5.077 -0.354 0.669 1.00 0.00 C ATOM 44 OD1 ASN A 4 -5.080 -0.435 -0.543 1.00 0.00 O ATOM 45 ND2 ASN A 4 -4.510 0.677 1.232 1.00 0.00 N ATOM 0 H ASN A 4 -3.451 -0.514 2.437 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.143 -2.862 3.085 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.308 -2.117 0.919 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.422 -0.978 2.246 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.078 1.399 0.656 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.498 0.761 2.248 1.00 0.00 H new ATOM 52 N PRO A 5 -4.065 -4.482 1.576 1.00 0.00 N ATOM 53 CA PRO A 5 -4.913 -5.104 2.629 1.00 0.00 C ATOM 54 C PRO A 5 -4.223 -5.061 4.007 1.00 0.00 C ATOM 55 O PRO A 5 -4.893 -5.090 5.021 1.00 0.00 O ATOM 56 CB PRO A 5 -5.158 -6.518 2.144 1.00 0.00 C ATOM 57 CG PRO A 5 -3.992 -6.848 1.189 1.00 0.00 C ATOM 58 CD PRO A 5 -3.330 -5.512 0.784 1.00 0.00 C ATOM 0 HA PRO A 5 -5.851 -4.569 2.776 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.188 -7.217 2.980 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.116 -6.594 1.630 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.269 -7.501 1.678 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.356 -7.378 0.309 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.265 -5.509 1.018 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.422 -5.331 -0.287 1.00 0.00 H new ATOM 66 N ALA A 6 -2.912 -4.994 4.001 1.00 0.00 N ATOM 67 CA ALA A 6 -2.140 -4.950 5.287 1.00 0.00 C ATOM 68 C ALA A 6 -0.715 -4.392 5.099 1.00 0.00 C ATOM 69 O ALA A 6 0.264 -5.107 5.195 1.00 0.00 O ATOM 70 CB ALA A 6 -2.086 -6.375 5.853 1.00 0.00 C ATOM 0 H ALA A 6 -2.340 -4.968 3.157 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.644 -4.274 5.978 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.529 -6.373 6.790 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.099 -6.733 6.033 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.591 -7.032 5.138 1.00 0.00 H new ATOM 76 N CYS A 7 -0.660 -3.110 4.836 1.00 0.00 N ATOM 77 CA CYS A 7 0.630 -2.372 4.621 1.00 0.00 C ATOM 78 C CYS A 7 1.607 -3.120 3.680 1.00 0.00 C ATOM 79 O CYS A 7 2.810 -3.003 3.831 1.00 0.00 O ATOM 80 CB CYS A 7 1.326 -2.142 5.987 1.00 0.00 C ATOM 81 SG CYS A 7 0.351 -1.687 7.445 1.00 0.00 S ATOM 0 H CYS A 7 -1.488 -2.520 4.758 1.00 0.00 H new ATOM 0 HA CYS A 7 0.377 -1.425 4.143 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.866 -3.057 6.232 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.072 -1.361 5.841 1.00 0.00 H new ATOM 86 N GLY A 8 1.062 -3.865 2.744 1.00 0.00 N ATOM 87 CA GLY A 8 1.902 -4.639 1.766 1.00 0.00 C ATOM 88 C GLY A 8 2.950 -3.707 1.161 1.00 0.00 C ATOM 89 O GLY A 8 4.141 -3.914 1.292 1.00 0.00 O ATOM 0 H GLY A 8 0.056 -3.972 2.614 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.388 -5.476 2.267 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.274 -5.059 0.980 1.00 0.00 H new ATOM 93 N ARG A 9 2.431 -2.699 0.516 1.00 0.00 N ATOM 94 CA ARG A 9 3.275 -1.663 -0.145 1.00 0.00 C ATOM 95 C ARG A 9 3.306 -0.447 0.806 1.00 0.00 C ATOM 96 O ARG A 9 3.663 0.646 0.412 1.00 0.00 O ATOM 97 CB ARG A 9 2.627 -1.307 -1.496 1.00 0.00 C ATOM 98 CG ARG A 9 2.463 -2.587 -2.368 1.00 0.00 C ATOM 99 CD ARG A 9 3.830 -3.175 -2.771 1.00 0.00 C ATOM 100 NE ARG A 9 4.583 -2.146 -3.554 1.00 0.00 N ATOM 101 CZ ARG A 9 5.806 -2.363 -3.971 1.00 0.00 C ATOM 102 NH1 ARG A 9 6.407 -3.495 -3.711 1.00 0.00 N ATOM 103 NH2 ARG A 9 6.399 -1.420 -4.650 1.00 0.00 N ATOM 0 H ARG A 9 1.427 -2.546 0.417 1.00 0.00 H new ATOM 0 HA ARG A 9 4.292 -2.004 -0.337 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.654 -0.844 -1.330 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.242 -0.577 -2.021 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.893 -3.334 -1.816 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.890 -2.347 -3.264 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.394 -3.462 -1.884 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.692 -4.077 -3.367 1.00 0.00 H new ATOM 0 HE ARG A 9 4.134 -1.255 -3.768 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.924 -4.219 -3.179 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.359 -3.654 -4.040 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.910 -0.545 -4.842 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.351 -1.557 -4.989 1.00 0.00 H new ATOM 117 N HIS A 10 2.923 -0.708 2.038 1.00 0.00 N ATOM 118 CA HIS A 10 2.871 0.319 3.125 1.00 0.00 C ATOM 119 C HIS A 10 2.019 1.493 2.654 1.00 0.00 C ATOM 120 O HIS A 10 2.475 2.604 2.462 1.00 0.00 O ATOM 121 CB HIS A 10 4.322 0.746 3.454 1.00 0.00 C ATOM 122 CG HIS A 10 5.083 -0.519 3.860 1.00 0.00 C ATOM 123 ND1 HIS A 10 5.021 -1.086 5.020 1.00 0.00 N ATOM 124 CD2 HIS A 10 5.956 -1.312 3.137 1.00 0.00 C ATOM 125 CE1 HIS A 10 5.778 -2.135 5.032 1.00 0.00 C ATOM 126 NE2 HIS A 10 6.379 -2.315 3.882 1.00 0.00 N ATOM 0 H HIS A 10 2.632 -1.637 2.343 1.00 0.00 H new ATOM 0 HA HIS A 10 2.415 -0.077 4.032 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.790 1.216 2.589 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.334 1.479 4.261 1.00 0.00 H new ATOM 0 HD2 HIS A 10 6.248 -1.136 2.112 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.900 -2.784 5.887 1.00 0.00 H new ATOM 0 HE2 HIS A 10 7.026 -3.060 3.622 1.00 0.00 H new ATOM 134 N TYR A 11 0.768 1.156 2.487 1.00 0.00 N ATOM 135 CA TYR A 11 -0.255 2.128 2.028 1.00 0.00 C ATOM 136 C TYR A 11 -0.479 3.235 3.062 1.00 0.00 C ATOM 137 O TYR A 11 -0.175 3.075 4.229 1.00 0.00 O ATOM 138 CB TYR A 11 -1.573 1.378 1.768 1.00 0.00 C ATOM 139 CG TYR A 11 -1.308 0.153 0.871 1.00 0.00 C ATOM 140 CD1 TYR A 11 -0.946 -1.069 1.412 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.421 0.263 -0.500 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.703 -2.149 0.594 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.176 -0.820 -1.317 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.816 -2.034 -0.774 1.00 0.00 C ATOM 145 OH TYR A 11 -0.571 -3.122 -1.584 1.00 0.00 O ATOM 0 H TYR A 11 0.407 0.217 2.656 1.00 0.00 H new ATOM 0 HA TYR A 11 0.098 2.600 1.111 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.014 1.060 2.713 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.292 2.043 1.289 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.854 -1.175 2.483 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.705 1.209 -0.938 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.421 -3.096 1.029 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.267 -0.716 -2.388 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.697 -2.867 -2.522 1.00 0.00 H new ATOM 155 N SER A 12 -1.014 4.327 2.579 1.00 0.00 N ATOM 156 CA SER A 12 -1.301 5.515 3.444 1.00 0.00 C ATOM 157 C SER A 12 -2.805 5.617 3.725 1.00 0.00 C ATOM 158 O SER A 12 -3.609 5.476 2.824 1.00 0.00 O ATOM 159 CB SER A 12 -0.801 6.783 2.721 1.00 0.00 C ATOM 160 OG SER A 12 -1.490 6.797 1.478 1.00 0.00 O ATOM 0 H SER A 12 -1.270 4.449 1.599 1.00 0.00 H new ATOM 0 HA SER A 12 -0.786 5.410 4.399 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.018 7.679 3.302 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.278 6.753 2.573 1.00 0.00 H new ATOM 0 HG SER A 12 -2.337 6.312 1.568 1.00 0.00 H new ATOM 166 N CYS A 13 -3.132 5.857 4.970 1.00 0.00 N ATOM 167 CA CYS A 13 -4.546 5.980 5.384 1.00 0.00 C ATOM 168 C CYS A 13 -5.049 7.426 5.315 1.00 0.00 C ATOM 169 O CYS A 13 -6.144 7.701 4.866 1.00 0.00 O ATOM 170 CB CYS A 13 -4.680 5.431 6.812 1.00 0.00 C ATOM 171 SG CYS A 13 -6.351 5.192 7.451 1.00 0.00 S ATOM 0 H CYS A 13 -2.457 5.974 5.726 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.164 5.406 4.693 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.162 4.473 6.856 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.155 6.109 7.485 1.00 0.00 H new HETATM 176 N NH2 A 14 -4.275 8.381 5.751 1.00 0.00 N TER 179 NH2 A 14