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+ -153:sc= 0.893 (180deg=-0.183) USER MOD Single : A 4 ASN :FLIP amide:sc= 0.223 F(o=-1.2,f=0.22) USER MOD Single : A 10 HIS : no HE2:sc= 0.182 K(o=0.18,f=-0.69) USER MOD Single : A 11 TYR OH : rot 0:sc= -0.179 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.860 5.941 6.260 1.00 0.00 N ATOM 2 CA GLU A 1 -2.141 4.836 5.569 1.00 0.00 C ATOM 3 C GLU A 1 -3.081 3.621 5.487 1.00 0.00 C ATOM 4 O GLU A 1 -3.433 3.072 6.514 1.00 0.00 O ATOM 5 CB GLU A 1 -0.861 4.439 6.365 1.00 0.00 C ATOM 6 CG GLU A 1 -0.040 3.375 5.586 1.00 0.00 C ATOM 7 CD GLU A 1 1.050 2.760 6.480 1.00 0.00 C ATOM 8 OE1 GLU A 1 2.013 3.465 6.739 1.00 0.00 O ATOM 9 OE2 GLU A 1 0.860 1.615 6.854 1.00 0.00 O ATOM 0 H1 GLU A 1 -2.478 6.855 5.943 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.874 5.892 6.032 1.00 0.00 H new ATOM 0 H3 GLU A 1 -2.731 5.849 7.288 1.00 0.00 H new ATOM 0 HA GLU A 1 -1.846 5.163 4.572 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -0.247 5.322 6.541 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -1.141 4.046 7.342 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -0.705 2.590 5.224 1.00 0.00 H new ATOM 0 HG3 GLU A 1 0.419 3.834 4.710 1.00 0.00 H new ATOM 18 N CYS A 2 -3.470 3.228 4.296 1.00 0.00 N ATOM 19 CA CYS A 2 -4.385 2.044 4.185 1.00 0.00 C ATOM 20 C CYS A 2 -3.617 0.755 4.490 1.00 0.00 C ATOM 21 O CYS A 2 -2.409 0.761 4.632 1.00 0.00 O ATOM 22 CB CYS A 2 -4.988 1.920 2.758 1.00 0.00 C ATOM 23 SG CYS A 2 -6.739 2.339 2.616 1.00 0.00 S ATOM 0 H CYS A 2 -3.201 3.664 3.414 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.191 2.192 4.904 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.422 2.565 2.086 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.848 0.896 2.411 1.00 0.00 H new ATOM 28 N CYS A 3 -4.367 -0.312 4.576 1.00 0.00 N ATOM 29 CA CYS A 3 -3.795 -1.638 4.861 1.00 0.00 C ATOM 30 C CYS A 3 -4.521 -2.712 4.052 1.00 0.00 C ATOM 31 O CYS A 3 -5.105 -3.636 4.588 1.00 0.00 O ATOM 32 CB CYS A 3 -3.901 -1.907 6.374 1.00 0.00 C ATOM 33 SG CYS A 3 -2.697 -1.063 7.426 1.00 0.00 S ATOM 0 H CYS A 3 -5.380 -0.307 4.455 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.745 -1.664 4.569 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.901 -1.623 6.702 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.805 -2.980 6.538 1.00 0.00 H new ATOM 38 N ASN A 4 -4.449 -2.533 2.758 1.00 0.00 N ATOM 39 CA ASN A 4 -5.089 -3.474 1.802 1.00 0.00 C ATOM 40 C ASN A 4 -4.059 -4.108 0.839 1.00 0.00 C ATOM 41 O ASN A 4 -3.551 -3.437 -0.038 1.00 0.00 O ATOM 42 CB ASN A 4 -6.163 -2.723 0.998 1.00 0.00 C ATOM 43 CG ASN A 4 -5.862 -1.222 0.819 1.00 0.00 C ATOM 44 OD1 ASN A 4 -4.664 -0.830 0.477 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -6.726 -0.387 0.992 1.00 0.00 N flip ATOM 0 H ASN A 4 -3.960 -1.753 2.318 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.542 -4.284 2.374 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.259 -3.185 0.016 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -7.125 -2.835 1.499 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.667 -0.675 1.259 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -6.511 0.603 0.870 1.00 0.00 H new ATOM 52 N PRO A 5 -3.781 -5.381 1.014 1.00 0.00 N ATOM 53 CA PRO A 5 -4.519 -6.305 1.920 1.00 0.00 C ATOM 54 C PRO A 5 -4.077 -6.175 3.392 1.00 0.00 C ATOM 55 O PRO A 5 -4.855 -6.469 4.279 1.00 0.00 O ATOM 56 CB PRO A 5 -4.255 -7.689 1.362 1.00 0.00 C ATOM 57 CG PRO A 5 -2.961 -7.581 0.529 1.00 0.00 C ATOM 58 CD PRO A 5 -2.669 -6.082 0.311 1.00 0.00 C ATOM 0 HA PRO A 5 -5.584 -6.073 1.945 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.141 -8.417 2.165 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.088 -8.025 0.744 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.131 -8.061 1.047 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.078 -8.091 -0.427 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.700 -5.802 0.723 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.649 -5.831 -0.750 1.00 0.00 H new ATOM 66 N ALA A 6 -2.856 -5.742 3.614 1.00 0.00 N ATOM 67 CA ALA A 6 -2.346 -5.590 5.020 1.00 0.00 C ATOM 68 C ALA A 6 -1.124 -4.655 5.118 1.00 0.00 C ATOM 69 O ALA A 6 -0.066 -5.033 5.586 1.00 0.00 O ATOM 70 CB ALA A 6 -1.988 -6.988 5.541 1.00 0.00 C ATOM 0 H ALA A 6 -2.190 -5.487 2.884 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.127 -5.129 5.625 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.614 -6.911 6.562 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.876 -7.620 5.527 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.220 -7.428 4.905 1.00 0.00 H new ATOM 76 N CYS A 7 -1.327 -3.446 4.665 1.00 0.00 N ATOM 77 CA CYS A 7 -0.272 -2.377 4.667 1.00 0.00 C ATOM 78 C CYS A 7 1.054 -2.878 4.054 1.00 0.00 C ATOM 79 O CYS A 7 2.123 -2.415 4.409 1.00 0.00 O ATOM 80 CB CYS A 7 -0.039 -1.893 6.132 1.00 0.00 C ATOM 81 SG CYS A 7 -1.171 -2.387 7.459 1.00 0.00 S ATOM 0 H CYS A 7 -2.219 -3.139 4.276 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.621 -1.549 4.050 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.959 -2.220 6.423 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.024 -0.803 6.112 1.00 0.00 H new ATOM 86 N GLY A 8 0.925 -3.816 3.144 1.00 0.00 N ATOM 87 CA GLY A 8 2.106 -4.415 2.445 1.00 0.00 C ATOM 88 C GLY A 8 3.046 -3.328 1.944 1.00 0.00 C ATOM 89 O GLY A 8 4.208 -3.290 2.299 1.00 0.00 O ATOM 0 H GLY A 8 0.027 -4.200 2.850 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.640 -5.078 3.126 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.768 -5.024 1.607 1.00 0.00 H new ATOM 93 N ARG A 9 2.487 -2.473 1.129 1.00 0.00 N ATOM 94 CA ARG A 9 3.271 -1.346 0.548 1.00 0.00 C ATOM 95 C ARG A 9 2.956 -0.060 1.329 1.00 0.00 C ATOM 96 O ARG A 9 3.283 1.022 0.883 1.00 0.00 O ATOM 97 CB ARG A 9 2.876 -1.213 -0.941 1.00 0.00 C ATOM 98 CG ARG A 9 2.872 -2.609 -1.636 1.00 0.00 C ATOM 99 CD ARG A 9 4.234 -3.315 -1.486 1.00 0.00 C ATOM 100 NE ARG A 9 4.174 -4.606 -2.240 1.00 0.00 N ATOM 101 CZ ARG A 9 5.138 -5.489 -2.160 1.00 0.00 C ATOM 102 NH1 ARG A 9 6.186 -5.266 -1.412 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.017 -6.593 -2.845 1.00 0.00 N ATOM 0 H ARG A 9 1.510 -2.509 0.839 1.00 0.00 H new ATOM 0 HA ARG A 9 4.343 -1.527 0.619 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.889 -0.758 -1.021 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.575 -0.550 -1.450 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.088 -3.231 -1.203 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.636 -2.490 -2.694 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.034 -2.685 -1.874 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.454 -3.498 -0.434 1.00 0.00 H new ATOM 0 HE ARG A 9 3.365 -4.803 -2.829 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.259 -4.397 -0.883 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.931 -5.961 -1.357 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.189 -6.748 -3.421 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.750 -7.301 -2.805 1.00 0.00 H new ATOM 117 N HIS A 10 2.329 -0.232 2.474 1.00 0.00 N ATOM 118 CA HIS A 10 1.942 0.914 3.362 1.00 0.00 C ATOM 119 C HIS A 10 1.164 1.920 2.514 1.00 0.00 C ATOM 120 O HIS A 10 1.558 3.049 2.297 1.00 0.00 O ATOM 121 CB HIS A 10 3.230 1.530 3.956 1.00 0.00 C ATOM 122 CG HIS A 10 3.870 0.458 4.840 1.00 0.00 C ATOM 123 ND1 HIS A 10 3.538 0.215 6.064 1.00 0.00 N ATOM 124 CD2 HIS A 10 4.877 -0.451 4.570 1.00 0.00 C ATOM 125 CE1 HIS A 10 4.262 -0.753 6.527 1.00 0.00 C ATOM 126 NE2 HIS A 10 5.109 -1.197 5.631 1.00 0.00 N ATOM 0 H HIS A 10 2.063 -1.147 2.838 1.00 0.00 H new ATOM 0 HA HIS A 10 1.310 0.596 4.191 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.913 1.835 3.163 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.998 2.422 4.538 1.00 0.00 H new ATOM 0 HD1 HIS A 10 2.815 0.710 6.586 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.397 -0.537 3.627 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.178 -1.147 7.529 1.00 0.00 H new ATOM 134 N TYR A 11 0.050 1.399 2.071 1.00 0.00 N ATOM 135 CA TYR A 11 -0.929 2.125 1.210 1.00 0.00 C ATOM 136 C TYR A 11 -1.291 3.501 1.793 1.00 0.00 C ATOM 137 O TYR A 11 -1.037 3.749 2.951 1.00 0.00 O ATOM 138 CB TYR A 11 -2.159 1.212 1.079 1.00 0.00 C ATOM 139 CG TYR A 11 -1.663 -0.210 0.737 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.104 -0.495 -0.494 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.751 -1.223 1.673 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.643 -1.763 -0.781 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.291 -2.489 1.386 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.734 -2.767 0.158 1.00 0.00 C ATOM 145 OH TYR A 11 -0.268 -4.032 -0.128 1.00 0.00 O ATOM 0 H TYR A 11 -0.234 0.443 2.286 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.502 2.334 0.229 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.728 1.204 2.008 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.826 1.581 0.300 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.027 0.283 -1.239 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.185 -1.020 2.641 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.208 -1.970 -1.748 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.368 -3.269 2.129 1.00 0.00 H new ATOM 0 HH TYR A 11 0.099 -4.048 -1.036 1.00 0.00 H new ATOM 155 N SER A 12 -1.877 4.355 0.991 1.00 0.00 N ATOM 156 CA SER A 12 -2.254 5.727 1.477 1.00 0.00 C ATOM 157 C SER A 12 -3.762 5.951 1.690 1.00 0.00 C ATOM 158 O SER A 12 -4.535 5.914 0.752 1.00 0.00 O ATOM 159 CB SER A 12 -1.711 6.746 0.454 1.00 0.00 C ATOM 160 OG SER A 12 -2.035 8.021 0.993 1.00 0.00 O ATOM 0 H SER A 12 -2.113 4.164 0.017 1.00 0.00 H new ATOM 0 HA SER A 12 -1.814 5.851 2.467 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.635 6.636 0.321 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.169 6.604 -0.525 1.00 0.00 H new ATOM 0 HG SER A 12 -1.714 8.723 0.389 1.00 0.00 H new ATOM 166 N CYS A 13 -4.120 6.178 2.932 1.00 0.00 N ATOM 167 CA CYS A 13 -5.509 6.422 3.344 1.00 0.00 C ATOM 168 C CYS A 13 -5.511 7.186 4.680 1.00 0.00 C ATOM 169 O CYS A 13 -5.564 6.615 5.752 1.00 0.00 O ATOM 170 CB CYS A 13 -6.175 5.084 3.470 1.00 0.00 C ATOM 171 SG CYS A 13 -6.639 4.234 1.945 1.00 0.00 S ATOM 0 H CYS A 13 -3.456 6.202 3.706 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.050 7.029 2.618 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.509 4.428 4.031 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.076 5.212 4.071 1.00 0.00 H new HETATM 176 N NH2 A 14 -5.454 8.489 4.654 1.00 0.00 N TER 179 NH2 A 14