USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 89 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 GLY N :NH3+ 150:sc= 0.676 (180deg=-0.384) USER MOD Set 1.2: A 11 THR OG1 : rot -41:sc= 1.95 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -3.59 K(o=-3.6,f=-8.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.761 5.705 4.513 1.00 0.00 N ATOM 2 CA GLY A 1 -4.036 4.938 4.408 1.00 0.00 C ATOM 3 C GLY A 1 -4.308 4.510 2.960 1.00 0.00 C ATOM 4 O GLY A 1 -5.443 4.262 2.599 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.829 6.386 5.296 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.975 5.048 4.692 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.589 6.216 3.624 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.987 4.057 5.047 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.862 5.549 4.771 1.00 0.00 H new ATOM 10 N CYS A 2 -3.261 4.436 2.175 1.00 0.00 N ATOM 11 CA CYS A 2 -3.367 4.035 0.746 1.00 0.00 C ATOM 12 C CYS A 2 -4.062 2.657 0.606 1.00 0.00 C ATOM 13 O CYS A 2 -4.983 2.470 -0.164 1.00 0.00 O ATOM 14 CB CYS A 2 -1.955 3.947 0.147 1.00 0.00 C ATOM 15 SG CYS A 2 -0.798 5.345 0.160 1.00 0.00 S ATOM 0 H CYS A 2 -2.310 4.644 2.480 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.963 4.779 0.218 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.453 3.123 0.653 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.077 3.654 -0.896 1.00 0.00 H new ATOM 20 N CYS A 3 -3.546 1.753 1.400 1.00 0.00 N ATOM 21 CA CYS A 3 -3.989 0.326 1.496 1.00 0.00 C ATOM 22 C CYS A 3 -4.885 0.069 2.715 1.00 0.00 C ATOM 23 O CYS A 3 -4.420 -0.010 3.836 1.00 0.00 O ATOM 24 CB CYS A 3 -2.680 -0.446 1.521 1.00 0.00 C ATOM 25 SG CYS A 3 -2.473 -2.228 1.747 1.00 0.00 S ATOM 0 H CYS A 3 -2.776 1.967 2.033 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.626 0.018 0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.190 -0.215 0.575 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.086 0.017 2.309 1.00 0.00 H new ATOM 30 N SER A 4 -6.157 -0.050 2.432 1.00 0.00 N ATOM 31 CA SER A 4 -7.191 -0.304 3.473 1.00 0.00 C ATOM 32 C SER A 4 -6.963 -1.651 4.176 1.00 0.00 C ATOM 33 O SER A 4 -7.091 -1.774 5.378 1.00 0.00 O ATOM 34 CB SER A 4 -8.567 -0.301 2.795 1.00 0.00 C ATOM 35 OG SER A 4 -9.500 -0.482 3.851 1.00 0.00 O ATOM 0 H SER A 4 -6.531 0.022 1.486 1.00 0.00 H new ATOM 0 HA SER A 4 -7.131 0.477 4.231 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.745 0.636 2.268 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.645 -1.101 2.058 1.00 0.00 H new ATOM 0 HG SER A 4 -10.410 -0.489 3.486 1.00 0.00 H new ATOM 41 N TYR A 5 -6.627 -2.610 3.356 1.00 0.00 N ATOM 42 CA TYR A 5 -6.359 -4.011 3.797 1.00 0.00 C ATOM 43 C TYR A 5 -5.245 -4.086 4.868 1.00 0.00 C ATOM 44 O TYR A 5 -4.432 -3.187 4.944 1.00 0.00 O ATOM 45 CB TYR A 5 -5.974 -4.797 2.539 1.00 0.00 C ATOM 46 CG TYR A 5 -7.099 -4.645 1.499 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.230 -5.435 1.552 1.00 0.00 C ATOM 48 CD2 TYR A 5 -6.988 -3.704 0.490 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.232 -5.287 0.615 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.989 -3.559 -0.446 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.118 -4.348 -0.391 1.00 0.00 C ATOM 52 OH TYR A 5 -10.119 -4.202 -1.328 1.00 0.00 O ATOM 0 H TYR A 5 -6.523 -2.472 2.351 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.245 -4.433 4.271 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.033 -4.425 2.134 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.823 -5.849 2.782 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -8.331 -6.174 2.333 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.110 -3.078 0.436 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.112 -5.910 0.669 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.888 -2.822 -1.229 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.874 -3.495 -1.961 1.00 0.00 H new ATOM 62 N PRO A 6 -5.230 -5.134 5.668 1.00 0.00 N ATOM 63 CA PRO A 6 -4.156 -5.351 6.684 1.00 0.00 C ATOM 64 C PRO A 6 -2.714 -5.393 6.109 1.00 0.00 C ATOM 65 O PRO A 6 -1.890 -4.620 6.560 1.00 0.00 O ATOM 66 CB PRO A 6 -4.522 -6.659 7.406 1.00 0.00 C ATOM 67 CG PRO A 6 -5.841 -7.173 6.805 1.00 0.00 C ATOM 68 CD PRO A 6 -6.263 -6.218 5.677 1.00 0.00 C ATOM 0 HA PRO A 6 -4.123 -4.497 7.361 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.731 -7.399 7.281 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.631 -6.487 8.477 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.713 -8.184 6.418 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.614 -7.220 7.572 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.299 -6.734 4.718 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.258 -5.811 5.858 1.00 0.00 H new ATOM 76 N PRO A 7 -2.422 -6.256 5.153 1.00 0.00 N ATOM 77 CA PRO A 7 -1.023 -6.499 4.682 1.00 0.00 C ATOM 78 C PRO A 7 -0.521 -5.295 3.868 1.00 0.00 C ATOM 79 O PRO A 7 -0.741 -5.193 2.675 1.00 0.00 O ATOM 80 CB PRO A 7 -1.095 -7.780 3.862 1.00 0.00 C ATOM 81 CG PRO A 7 -2.541 -7.849 3.371 1.00 0.00 C ATOM 82 CD PRO A 7 -3.399 -7.101 4.401 1.00 0.00 C ATOM 0 HA PRO A 7 -0.311 -6.612 5.499 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.395 -7.755 3.027 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.840 -8.651 4.466 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.636 -7.393 2.385 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.867 -8.885 3.276 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.161 -6.491 3.916 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.919 -7.793 5.064 1.00 0.00 H new ATOM 90 N CYS A 8 0.141 -4.421 4.575 1.00 0.00 N ATOM 91 CA CYS A 8 0.712 -3.178 3.969 1.00 0.00 C ATOM 92 C CYS A 8 1.957 -2.897 4.859 1.00 0.00 C ATOM 93 O CYS A 8 1.809 -2.998 6.065 1.00 0.00 O ATOM 94 CB CYS A 8 -0.338 -2.064 4.100 1.00 0.00 C ATOM 95 SG CYS A 8 -2.085 -2.389 3.726 1.00 0.00 S ATOM 0 H CYS A 8 0.316 -4.517 5.575 1.00 0.00 H new ATOM 0 HA CYS A 8 0.975 -3.252 2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.292 -1.699 5.126 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.019 -1.245 3.456 1.00 0.00 H new ATOM 100 N PHE A 9 3.125 -2.559 4.339 1.00 0.00 N ATOM 101 CA PHE A 9 4.269 -2.311 5.275 1.00 0.00 C ATOM 102 C PHE A 9 3.970 -1.044 6.103 1.00 0.00 C ATOM 103 O PHE A 9 3.664 -1.146 7.275 1.00 0.00 O ATOM 104 CB PHE A 9 5.612 -2.180 4.434 1.00 0.00 C ATOM 105 CG PHE A 9 5.724 -0.967 3.491 1.00 0.00 C ATOM 106 CD1 PHE A 9 5.172 -1.002 2.235 1.00 0.00 C ATOM 107 CD2 PHE A 9 6.371 0.190 3.900 1.00 0.00 C ATOM 108 CE1 PHE A 9 5.256 0.096 1.404 1.00 0.00 C ATOM 109 CE2 PHE A 9 6.454 1.288 3.066 1.00 0.00 C ATOM 110 CZ PHE A 9 5.892 1.245 1.811 1.00 0.00 C ATOM 0 H PHE A 9 3.326 -2.449 3.345 1.00 0.00 H new ATOM 0 HA PHE A 9 4.396 -3.142 5.969 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.448 -2.146 5.132 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.730 -3.085 3.839 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.669 -1.895 1.895 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.816 0.233 4.883 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.816 0.052 0.419 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.961 2.181 3.400 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.950 2.101 1.155 1.00 0.00 H new ATOM 120 N ALA A 10 4.061 0.103 5.486 1.00 0.00 N ATOM 121 CA ALA A 10 3.795 1.392 6.156 1.00 0.00 C ATOM 122 C ALA A 10 2.277 1.553 6.138 1.00 0.00 C ATOM 123 O ALA A 10 1.636 1.620 7.168 1.00 0.00 O ATOM 124 CB ALA A 10 4.488 2.512 5.376 1.00 0.00 C ATOM 0 H ALA A 10 4.320 0.193 4.504 1.00 0.00 H new ATOM 0 HA ALA A 10 4.174 1.429 7.177 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.297 3.468 5.864 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.562 2.327 5.350 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.100 2.540 4.358 1.00 0.00 H new ATOM 130 N THR A 11 1.770 1.607 4.929 1.00 0.00 N ATOM 131 CA THR A 11 0.306 1.756 4.698 1.00 0.00 C ATOM 132 C THR A 11 -0.041 1.526 3.217 1.00 0.00 C ATOM 133 O THR A 11 -0.982 2.088 2.694 1.00 0.00 O ATOM 134 CB THR A 11 -0.125 3.190 5.182 1.00 0.00 C ATOM 135 OG1 THR A 11 -1.528 3.270 4.972 1.00 0.00 O ATOM 136 CG2 THR A 11 0.467 4.319 4.319 1.00 0.00 C ATOM 0 H THR A 11 2.327 1.552 4.076 1.00 0.00 H new ATOM 0 HA THR A 11 -0.243 1.005 5.266 1.00 0.00 H new ATOM 0 HB THR A 11 0.209 3.313 6.212 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.754 2.862 4.110 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.134 5.283 4.703 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.555 4.271 4.354 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.132 4.203 3.288 1.00 0.00 H new ATOM 144 N ASN A 12 0.752 0.691 2.595 1.00 0.00 N ATOM 145 CA ASN A 12 0.564 0.335 1.143 1.00 0.00 C ATOM 146 C ASN A 12 1.615 -0.713 0.761 1.00 0.00 C ATOM 147 O ASN A 12 2.572 -0.879 1.484 1.00 0.00 O ATOM 148 CB ASN A 12 0.747 1.581 0.258 1.00 0.00 C ATOM 149 CG ASN A 12 0.218 1.373 -1.172 1.00 0.00 C ATOM 150 OD1 ASN A 12 0.951 1.250 -2.132 1.00 0.00 O ATOM 151 ND2 ASN A 12 -1.074 1.330 -1.352 1.00 0.00 N ATOM 0 H ASN A 12 1.544 0.226 3.039 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.442 -0.057 0.992 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.230 2.425 0.714 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.805 1.840 0.216 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.454 1.195 -2.289 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.703 1.432 -0.556 1.00 0.00 H new ATOM 158 N PRO A 13 1.429 -1.405 -0.341 1.00 0.00 N ATOM 159 CA PRO A 13 2.559 -1.924 -1.173 1.00 0.00 C ATOM 160 C PRO A 13 3.627 -0.872 -1.554 1.00 0.00 C ATOM 161 O PRO A 13 4.692 -1.250 -2.005 1.00 0.00 O ATOM 162 CB PRO A 13 1.905 -2.537 -2.418 1.00 0.00 C ATOM 163 CG PRO A 13 0.397 -2.243 -2.333 1.00 0.00 C ATOM 164 CD PRO A 13 0.096 -1.789 -0.901 1.00 0.00 C ATOM 0 HA PRO A 13 3.127 -2.650 -0.592 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.330 -2.108 -3.326 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.086 -3.611 -2.458 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.116 -1.469 -3.047 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.182 -3.132 -2.583 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.597 -0.948 -0.889 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.363 -2.588 -0.320 1.00 0.00 H new ATOM 172 N ASP A 14 3.336 0.397 -1.373 1.00 0.00 N ATOM 173 CA ASP A 14 4.329 1.468 -1.726 1.00 0.00 C ATOM 174 C ASP A 14 4.001 2.868 -1.127 1.00 0.00 C ATOM 175 O ASP A 14 3.867 3.837 -1.851 1.00 0.00 O ATOM 176 CB ASP A 14 4.404 1.533 -3.288 1.00 0.00 C ATOM 177 CG ASP A 14 5.469 2.548 -3.755 1.00 0.00 C ATOM 178 OD1 ASP A 14 6.623 2.314 -3.430 1.00 0.00 O ATOM 179 OD2 ASP A 14 5.072 3.498 -4.411 1.00 0.00 O ATOM 0 H ASP A 14 2.452 0.739 -0.995 1.00 0.00 H new ATOM 0 HA ASP A 14 5.290 1.203 -1.284 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.641 0.546 -3.685 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.430 1.813 -3.690 1.00 0.00 H new ATOM 184 N CYS A 15 3.871 2.950 0.178 1.00 0.00 N ATOM 185 CA CYS A 15 3.571 4.218 0.869 1.00 0.00 C ATOM 186 C CYS A 15 4.282 4.326 2.233 1.00 0.00 C ATOM 187 O CYS A 15 3.678 4.530 3.267 1.00 0.00 O ATOM 188 CB CYS A 15 2.049 4.324 1.047 1.00 0.00 C ATOM 189 SG CYS A 15 1.002 4.604 -0.412 1.00 0.00 S ATOM 0 H CYS A 15 3.967 2.150 0.804 1.00 0.00 H new ATOM 0 HA CYS A 15 3.944 5.042 0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.710 3.404 1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.857 5.135 1.749 1.00 0.00 H new HETATM 194 N NH2 A 16 5.579 4.202 2.278 1.00 0.00 N TER 197 NH2 A 16