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 4 ASN : amide:sc= -5.18! C(o=-5.5!,f=-6.7!) USER MOD Set 1.2: A 10 HIS : no HD1:sc= -0.347 K(o=-5.5,f=-7.9) USER MOD Single : A 1 GLU N :NH3+ -160:sc= -1.03 (180deg=-1.65) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 109:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -0.615 -1.949 8.288 1.00 0.00 N ATOM 2 CA GLU A 1 0.364 -1.776 7.187 1.00 0.00 C ATOM 3 C GLU A 1 0.827 -3.150 6.703 1.00 0.00 C ATOM 4 O GLU A 1 1.237 -3.987 7.484 1.00 0.00 O ATOM 5 CB GLU A 1 1.591 -0.962 7.676 1.00 0.00 C ATOM 6 CG GLU A 1 2.697 -0.922 6.578 1.00 0.00 C ATOM 7 CD GLU A 1 2.119 -0.421 5.240 1.00 0.00 C ATOM 8 OE1 GLU A 1 1.653 0.704 5.248 1.00 0.00 O ATOM 9 OE2 GLU A 1 2.170 -1.186 4.291 1.00 0.00 O ATOM 0 H1 GLU A 1 -1.177 -1.080 8.392 1.00 0.00 H new ATOM 0 H2 GLU A 1 -1.246 -2.746 8.069 1.00 0.00 H new ATOM 0 H3 GLU A 1 -0.109 -2.142 9.176 1.00 0.00 H new ATOM 0 HA GLU A 1 -0.114 -1.235 6.370 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.284 0.053 7.927 1.00 0.00 H new ATOM 0 HB3 GLU A 1 1.991 -1.409 8.586 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.509 -0.268 6.896 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.122 -1.917 6.446 1.00 0.00 H new ATOM 18 N CYS A 2 0.739 -3.320 5.411 1.00 0.00 N ATOM 19 CA CYS A 2 1.154 -4.604 4.769 1.00 0.00 C ATOM 20 C CYS A 2 1.235 -4.384 3.284 1.00 0.00 C ATOM 21 O CYS A 2 2.192 -4.710 2.609 1.00 0.00 O ATOM 22 CB CYS A 2 0.129 -5.754 4.930 1.00 0.00 C ATOM 23 SG CYS A 2 -1.441 -5.711 4.003 1.00 0.00 S ATOM 0 H CYS A 2 0.392 -2.613 4.762 1.00 0.00 H new ATOM 0 HA CYS A 2 2.092 -4.883 5.250 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.637 -6.681 4.664 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.121 -5.820 5.989 1.00 0.00 H new ATOM 28 N CYS A 3 0.147 -3.807 2.869 1.00 0.00 N ATOM 29 CA CYS A 3 -0.085 -3.483 1.458 1.00 0.00 C ATOM 30 C CYS A 3 -0.396 -2.005 1.243 1.00 0.00 C ATOM 31 O CYS A 3 -0.905 -1.637 0.202 1.00 0.00 O ATOM 32 CB CYS A 3 -1.198 -4.469 1.121 1.00 0.00 C ATOM 33 SG CYS A 3 -1.136 -6.053 2.022 1.00 0.00 S ATOM 0 H CYS A 3 -0.619 -3.539 3.487 1.00 0.00 H new ATOM 0 HA CYS A 3 0.772 -3.595 0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.157 -3.992 1.324 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.165 -4.677 0.052 1.00 0.00 H new ATOM 38 N ASN A 4 -0.081 -1.204 2.236 1.00 0.00 N ATOM 39 CA ASN A 4 -0.319 0.266 2.152 1.00 0.00 C ATOM 40 C ASN A 4 0.996 1.065 2.380 1.00 0.00 C ATOM 41 O ASN A 4 0.968 2.145 2.934 1.00 0.00 O ATOM 42 CB ASN A 4 -1.373 0.575 3.208 1.00 0.00 C ATOM 43 CG ASN A 4 -2.042 1.936 2.985 1.00 0.00 C ATOM 44 OD1 ASN A 4 -3.100 2.031 2.400 1.00 0.00 O ATOM 45 ND2 ASN A 4 -1.469 3.016 3.431 1.00 0.00 N ATOM 0 H ASN A 4 0.337 -1.516 3.112 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.665 0.563 1.162 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -2.133 -0.206 3.198 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.911 0.558 4.195 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -1.910 3.924 3.286 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.579 2.954 3.925 1.00 0.00 H new ATOM 52 N PRO A 5 2.119 0.536 1.947 1.00 0.00 N ATOM 53 CA PRO A 5 3.470 1.083 2.270 1.00 0.00 C ATOM 54 C PRO A 5 3.596 2.522 1.779 1.00 0.00 C ATOM 55 O PRO A 5 3.766 3.453 2.542 1.00 0.00 O ATOM 56 CB PRO A 5 4.449 0.159 1.577 1.00 0.00 C ATOM 57 CG PRO A 5 3.626 -0.581 0.513 1.00 0.00 C ATOM 58 CD PRO A 5 2.234 -0.663 1.071 1.00 0.00 C ATOM 0 HA PRO A 5 3.659 1.119 3.343 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.265 0.721 1.122 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.897 -0.540 2.283 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.638 -0.045 -0.436 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.032 -1.574 0.323 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.486 -0.650 0.278 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.085 -1.584 1.635 1.00 0.00 H new ATOM 66 N ALA A 6 3.494 2.605 0.480 1.00 0.00 N ATOM 67 CA ALA A 6 3.588 3.890 -0.250 1.00 0.00 C ATOM 68 C ALA A 6 2.221 4.494 -0.559 1.00 0.00 C ATOM 69 O ALA A 6 2.031 5.203 -1.529 1.00 0.00 O ATOM 70 CB ALA A 6 4.384 3.638 -1.546 1.00 0.00 C ATOM 0 H ALA A 6 3.343 1.797 -0.124 1.00 0.00 H new ATOM 0 HA ALA A 6 4.096 4.619 0.381 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.470 4.569 -2.107 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.380 3.271 -1.296 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.866 2.895 -2.153 1.00 0.00 H new ATOM 76 N CYS A 7 1.311 4.170 0.316 1.00 0.00 N ATOM 77 CA CYS A 7 -0.085 4.627 0.239 1.00 0.00 C ATOM 78 C CYS A 7 -0.505 5.412 1.490 1.00 0.00 C ATOM 79 O CYS A 7 -1.637 5.359 1.930 1.00 0.00 O ATOM 80 CB CYS A 7 -0.910 3.377 0.032 1.00 0.00 C ATOM 81 SG CYS A 7 -0.681 2.491 -1.528 1.00 0.00 S ATOM 0 H CYS A 7 1.501 3.574 1.121 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.231 5.330 -0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.692 2.688 0.848 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.962 3.648 0.116 1.00 0.00 H new ATOM 86 N GLY A 8 0.453 6.129 2.016 1.00 0.00 N ATOM 87 CA GLY A 8 0.226 6.959 3.242 1.00 0.00 C ATOM 88 C GLY A 8 0.217 6.128 4.536 1.00 0.00 C ATOM 89 O GLY A 8 -0.155 6.638 5.575 1.00 0.00 O ATOM 0 H GLY A 8 1.401 6.177 1.643 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.005 7.718 3.310 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.724 7.485 3.148 1.00 0.00 H new ATOM 93 N ARG A 9 0.628 4.886 4.425 1.00 0.00 N ATOM 94 CA ARG A 9 0.687 3.934 5.585 1.00 0.00 C ATOM 95 C ARG A 9 -0.647 3.817 6.350 1.00 0.00 C ATOM 96 O ARG A 9 -0.992 4.675 7.141 1.00 0.00 O ATOM 97 CB ARG A 9 1.814 4.392 6.554 1.00 0.00 C ATOM 98 CG ARG A 9 1.962 3.360 7.698 1.00 0.00 C ATOM 99 CD ARG A 9 3.068 3.806 8.669 1.00 0.00 C ATOM 100 NE ARG A 9 3.132 2.812 9.788 1.00 0.00 N ATOM 101 CZ ARG A 9 3.748 1.663 9.663 1.00 0.00 C ATOM 102 NH1 ARG A 9 4.340 1.340 8.544 1.00 0.00 N ATOM 103 NH2 ARG A 9 3.751 0.856 10.687 1.00 0.00 N ATOM 0 H ARG A 9 0.937 4.477 3.543 1.00 0.00 H new ATOM 0 HA ARG A 9 0.896 2.943 5.182 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.756 4.489 6.014 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.579 5.374 6.964 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.017 3.259 8.232 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.202 2.380 7.286 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.027 3.862 8.154 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.856 4.802 9.056 1.00 0.00 H new ATOM 0 HE ARG A 9 2.682 3.037 10.675 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.326 1.986 7.755 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.816 0.442 8.460 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.283 1.127 11.552 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.222 -0.047 10.624 1.00 0.00 H new ATOM 117 N HIS A 10 -1.352 2.743 6.088 1.00 0.00 N ATOM 118 CA HIS A 10 -2.669 2.499 6.757 1.00 0.00 C ATOM 119 C HIS A 10 -2.847 1.002 7.034 1.00 0.00 C ATOM 120 O HIS A 10 -2.843 0.582 8.176 1.00 0.00 O ATOM 121 CB HIS A 10 -3.814 3.006 5.842 1.00 0.00 C ATOM 122 CG HIS A 10 -3.620 4.496 5.537 1.00 0.00 C ATOM 123 ND1 HIS A 10 -3.353 4.985 4.371 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.675 5.604 6.366 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.249 6.272 4.451 1.00 0.00 C ATOM 126 NE2 HIS A 10 -3.441 6.701 5.674 1.00 0.00 N ATOM 0 H HIS A 10 -1.067 2.016 5.431 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.697 3.038 7.704 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.829 2.435 4.914 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.777 2.848 6.329 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.880 5.574 7.426 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.030 6.915 3.611 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.415 7.663 6.013 1.00 0.00 H new ATOM 134 N TYR A 11 -2.993 0.244 5.977 1.00 0.00 N ATOM 135 CA TYR A 11 -3.179 -1.224 6.095 1.00 0.00 C ATOM 136 C TYR A 11 -3.011 -1.921 4.743 1.00 0.00 C ATOM 137 O TYR A 11 -2.104 -2.710 4.558 1.00 0.00 O ATOM 138 CB TYR A 11 -4.590 -1.526 6.652 1.00 0.00 C ATOM 139 CG TYR A 11 -4.751 -3.047 6.819 1.00 0.00 C ATOM 140 CD1 TYR A 11 -4.133 -3.709 7.863 1.00 0.00 C ATOM 141 CD2 TYR A 11 -5.509 -3.773 5.922 1.00 0.00 C ATOM 142 CE1 TYR A 11 -4.272 -5.074 8.004 1.00 0.00 C ATOM 143 CE2 TYR A 11 -5.648 -5.136 6.063 1.00 0.00 C ATOM 144 CZ TYR A 11 -5.030 -5.796 7.106 1.00 0.00 C ATOM 145 OH TYR A 11 -5.169 -7.162 7.246 1.00 0.00 O ATOM 0 H TYR A 11 -2.990 0.594 5.019 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.416 -1.605 6.774 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.731 -1.026 7.610 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.352 -1.139 5.975 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.538 -3.154 8.573 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.997 -3.267 5.102 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.784 -5.581 8.823 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.244 -5.691 5.354 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.737 -7.508 6.527 1.00 0.00 H new ATOM 155 N SER A 12 -3.904 -1.588 3.846 1.00 0.00 N ATOM 156 CA SER A 12 -3.915 -2.154 2.482 1.00 0.00 C ATOM 157 C SER A 12 -4.552 -1.148 1.520 1.00 0.00 C ATOM 158 O SER A 12 -5.758 -1.012 1.446 1.00 0.00 O ATOM 159 CB SER A 12 -4.719 -3.477 2.463 1.00 0.00 C ATOM 160 OG SER A 12 -4.014 -4.346 3.337 1.00 0.00 O ATOM 0 H SER A 12 -4.653 -0.918 4.021 1.00 0.00 H new ATOM 0 HA SER A 12 -2.891 -2.359 2.170 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.743 -3.322 2.802 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.776 -3.890 1.456 1.00 0.00 H new ATOM 0 HG SER A 12 -4.531 -4.473 4.160 1.00 0.00 H new ATOM 166 N CYS A 13 -3.665 -0.481 0.829 1.00 0.00 N ATOM 167 CA CYS A 13 -3.988 0.571 -0.195 1.00 0.00 C ATOM 168 C CYS A 13 -5.350 0.391 -0.878 1.00 0.00 C ATOM 169 O CYS A 13 -6.174 1.284 -0.922 1.00 0.00 O ATOM 170 CB CYS A 13 -2.878 0.554 -1.257 1.00 0.00 C ATOM 171 SG CYS A 13 -2.557 2.087 -2.160 1.00 0.00 S ATOM 0 H CYS A 13 -2.662 -0.632 0.940 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.045 1.525 0.329 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.951 0.252 -0.769 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.122 -0.220 -1.985 1.00 0.00 H new HETATM 176 N NH2 A 14 -5.613 -0.762 -1.422 1.00 0.00 N TER 179 NH2 A 14