USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 hydrogens (0 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 4 SER OG : rot -33:sc= 0.345 USER MOD Single : A 9 ASN : amide:sc= -5.01! K(o=-5!,f=-3.3) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.656 K(o=-0.66,f=-0.052) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.279 -0.210 -1.755 1.00 1.00 N ATOM 22 CA CYS A 3 -4.183 0.581 -0.521 1.00 1.00 C ATOM 23 C CYS A 3 -5.000 -0.050 0.598 1.00 1.00 C ATOM 24 O CYS A 3 -4.873 0.321 1.762 1.00 1.00 O ATOM 25 CB CYS A 3 -4.640 2.021 -0.753 1.00 1.00 C ATOM 26 SG CYS A 3 -3.361 3.143 -0.133 1.00 1.00 S ATOM 0 HA CYS A 3 -3.135 0.594 -0.222 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.814 2.196 -1.815 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.585 2.205 -0.241 1.00 1.00 H new ATOM 31 N SER A 4 -5.820 -1.021 0.232 1.00 1.00 N ATOM 32 CA SER A 4 -6.646 -1.731 1.201 1.00 1.00 C ATOM 33 C SER A 4 -6.080 -3.129 1.453 1.00 1.00 C ATOM 34 O SER A 4 -6.528 -3.840 2.353 1.00 1.00 O ATOM 35 CB SER A 4 -8.071 -1.840 0.669 1.00 1.00 C ATOM 36 OG SER A 4 -8.909 -2.401 1.676 1.00 1.00 O ATOM 0 H SER A 4 -5.933 -1.338 -0.731 1.00 1.00 H new ATOM 0 HA SER A 4 -6.649 -1.179 2.141 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.440 -0.856 0.380 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.091 -2.463 -0.225 1.00 1.00 H new ATOM 0 HG SER A 4 -8.395 -3.044 2.208 1.00 1.00 H new ATOM 42 N ASP A 5 -5.086 -3.507 0.648 1.00 1.00 N ATOM 43 CA ASP A 5 -4.445 -4.814 0.768 1.00 1.00 C ATOM 44 C ASP A 5 -3.096 -4.700 1.491 1.00 1.00 C ATOM 45 O ASP A 5 -2.178 -4.024 1.014 1.00 1.00 O ATOM 46 CB ASP A 5 -4.225 -5.400 -0.632 1.00 1.00 C ATOM 47 CG ASP A 5 -3.745 -6.836 -0.530 1.00 1.00 C ATOM 48 OD1 ASP A 5 -4.464 -7.644 0.021 1.00 1.00 O ATOM 49 OD2 ASP A 5 -2.660 -7.113 -1.003 1.00 1.00 O ATOM 0 H ASP A 5 -4.707 -2.922 -0.097 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.094 -5.467 1.351 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.154 -5.359 -1.201 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.492 -4.802 -1.174 1.00 1.00 H new ATOM 54 N PRO A 6 -2.959 -5.350 2.623 1.00 1.00 N ATOM 55 CA PRO A 6 -1.695 -5.324 3.420 1.00 1.00 C ATOM 56 C PRO A 6 -0.454 -5.563 2.561 1.00 1.00 C ATOM 57 O PRO A 6 0.581 -4.921 2.754 1.00 1.00 O ATOM 58 CB PRO A 6 -1.887 -6.451 4.437 1.00 1.00 C ATOM 59 CG PRO A 6 -3.364 -6.582 4.601 1.00 1.00 C ATOM 60 CD PRO A 6 -3.993 -6.182 3.267 1.00 1.00 C ATOM 0 HA PRO A 6 -1.525 -4.351 3.881 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -1.446 -7.382 4.081 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -1.405 -6.212 5.385 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -3.635 -7.604 4.865 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -3.722 -5.940 5.405 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -4.237 -7.056 2.662 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.919 -5.626 3.413 1.00 1.00 H new ATOM 68 N ARG A 7 -0.563 -6.485 1.613 1.00 1.00 N ATOM 69 CA ARG A 7 0.560 -6.790 0.731 1.00 1.00 C ATOM 70 C ARG A 7 0.904 -5.579 -0.136 1.00 1.00 C ATOM 71 O ARG A 7 2.079 -5.268 -0.339 1.00 1.00 O ATOM 72 CB ARG A 7 0.231 -8.003 -0.149 1.00 1.00 C ATOM 73 CG ARG A 7 1.096 -9.197 0.270 1.00 1.00 C ATOM 74 CD ARG A 7 0.874 -9.506 1.755 1.00 1.00 C ATOM 75 NE ARG A 7 2.111 -9.273 2.503 1.00 1.00 N ATOM 76 CZ ARG A 7 2.126 -9.167 3.816 1.00 1.00 C ATOM 77 NH1 ARG A 7 1.039 -9.280 4.492 1.00 1.00 N ATOM 78 NH2 ARG A 7 3.234 -8.956 4.424 1.00 1.00 N ATOM 0 H ARG A 7 -1.407 -7.030 1.435 1.00 1.00 H new ATOM 0 HA ARG A 7 1.428 -7.031 1.345 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.825 -8.256 -0.055 1.00 1.00 H new ATOM 0 HB3 ARG A 7 0.409 -7.763 -1.197 1.00 1.00 H new ATOM 0 HG2 ARG A 7 0.844 -10.069 -0.334 1.00 1.00 H new ATOM 0 HG3 ARG A 7 2.148 -8.977 0.089 1.00 1.00 H new ATOM 0 HD2 ARG A 7 0.076 -8.878 2.151 1.00 1.00 H new ATOM 0 HD3 ARG A 7 0.555 -10.541 1.876 1.00 1.00 H new ATOM 0 HE ARG A 7 2.989 -9.190 1.991 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.156 -9.453 4.012 1.00 1.00 H new ATOM 0 HH12 ARG A 7 1.060 -9.197 5.508 1.00 1.00 H new ATOM 0 HH21 ARG A 7 4.100 -8.871 3.891 1.00 1.00 H new ATOM 0 HH22 ARG A 7 3.250 -8.873 5.441 1.00 1.00 H new ATOM 103 N ASN A 9 -0.075 -2.202 0.474 1.00 1.00 N ATOM 104 CA ASN A 9 0.348 -1.143 1.395 1.00 1.00 C ATOM 105 C ASN A 9 1.847 -1.241 1.692 1.00 1.00 C ATOM 106 O ASN A 9 2.550 -0.230 1.726 1.00 1.00 O ATOM 107 CB ASN A 9 -0.439 -1.251 2.710 1.00 1.00 C ATOM 108 CG ASN A 9 -1.879 -1.661 2.448 1.00 1.00 C ATOM 109 OD1 ASN A 9 -2.520 -2.257 3.307 1.00 1.00 O ATOM 110 ND2 ASN A 9 -2.431 -1.375 1.314 1.00 1.00 N ATOM 0 HA ASN A 9 0.148 -0.182 0.922 1.00 1.00 H new ATOM 0 HB2 ASN A 9 0.038 -1.980 3.365 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.418 -0.294 3.231 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -3.398 -1.645 1.135 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -1.899 -0.879 0.599 1.00 1.00 H new ATOM 117 N TYR A 10 2.324 -2.463 1.907 1.00 1.00 N ATOM 118 CA TYR A 10 3.740 -2.688 2.203 1.00 1.00 C ATOM 119 C TYR A 10 4.621 -2.343 1.000 1.00 1.00 C ATOM 120 O TYR A 10 5.652 -1.684 1.146 1.00 1.00 O ATOM 121 CB TYR A 10 3.956 -4.152 2.606 1.00 1.00 C ATOM 122 CG TYR A 10 3.778 -4.297 4.100 1.00 1.00 C ATOM 123 CD1 TYR A 10 2.724 -3.637 4.745 1.00 1.00 C ATOM 124 CD2 TYR A 10 4.668 -5.083 4.839 1.00 1.00 C ATOM 125 CE1 TYR A 10 2.560 -3.767 6.129 1.00 1.00 C ATOM 126 CE2 TYR A 10 4.503 -5.211 6.225 1.00 1.00 C ATOM 127 CZ TYR A 10 3.449 -4.553 6.868 1.00 1.00 C ATOM 128 OH TYR A 10 3.288 -4.676 8.230 1.00 1.00 O ATOM 0 H TYR A 10 1.757 -3.310 1.883 1.00 1.00 H new ATOM 0 HA TYR A 10 4.025 -2.034 3.027 1.00 1.00 H new ATOM 0 HB2 TYR A 10 3.247 -4.793 2.081 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.955 -4.476 2.315 1.00 1.00 H new ATOM 0 HD1 TYR A 10 2.038 -3.028 4.175 1.00 1.00 H new ATOM 0 HD2 TYR A 10 5.482 -5.591 4.342 1.00 1.00 H new ATOM 0 HE1 TYR A 10 1.746 -3.260 6.626 1.00 1.00 H new ATOM 0 HE2 TYR A 10 5.190 -5.818 6.797 1.00 1.00 H new ATOM 0 HH TYR A 10 3.989 -5.258 8.591 1.00 1.00 H new ATOM 138 N ASP A 11 4.212 -2.791 -0.179 1.00 1.00 N ATOM 139 CA ASP A 11 4.974 -2.521 -1.400 1.00 1.00 C ATOM 140 C ASP A 11 4.643 -1.128 -1.959 1.00 1.00 C ATOM 141 O ASP A 11 5.453 -0.521 -2.659 1.00 1.00 O ATOM 142 CB ASP A 11 4.666 -3.605 -2.443 1.00 1.00 C ATOM 143 CG ASP A 11 5.871 -3.829 -3.343 1.00 1.00 C ATOM 144 OD1 ASP A 11 6.763 -4.552 -2.939 1.00 1.00 O ATOM 145 OD2 ASP A 11 5.889 -3.277 -4.427 1.00 1.00 O ATOM 0 H ASP A 11 3.364 -3.340 -0.320 1.00 1.00 H new ATOM 0 HA ASP A 11 6.038 -2.539 -1.162 1.00 1.00 H new ATOM 0 HB2 ASP A 11 4.400 -4.536 -1.942 1.00 1.00 H new ATOM 0 HB3 ASP A 11 3.806 -3.308 -3.043 1.00 1.00 H new ATOM 150 N HIS A 12 3.452 -0.629 -1.639 1.00 1.00 N ATOM 151 CA HIS A 12 3.022 0.691 -2.111 1.00 1.00 C ATOM 152 C HIS A 12 2.710 1.630 -0.938 1.00 1.00 C ATOM 153 O HIS A 12 1.605 2.168 -0.833 1.00 1.00 O ATOM 154 CB HIS A 12 1.780 0.543 -2.996 1.00 1.00 C ATOM 155 CG HIS A 12 2.124 -0.277 -4.204 1.00 1.00 C ATOM 156 ND1 HIS A 12 2.401 0.298 -5.431 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.265 -1.628 -4.383 1.00 1.00 C ATOM 158 CE1 HIS A 12 2.698 -0.694 -6.287 1.00 1.00 C ATOM 159 NE2 HIS A 12 2.631 -1.891 -5.700 1.00 1.00 N ATOM 0 H HIS A 12 2.768 -1.113 -1.058 1.00 1.00 H new ATOM 0 HA HIS A 12 3.838 1.127 -2.687 1.00 1.00 H new ATOM 0 HB2 HIS A 12 0.976 0.066 -2.436 1.00 1.00 H new ATOM 0 HB3 HIS A 12 1.418 1.525 -3.300 1.00 1.00 H new ATOM 0 HD2 HIS A 12 2.115 -2.376 -3.618 1.00 1.00 H new ATOM 0 HE1 HIS A 12 2.959 -0.542 -7.324 1.00 1.00 H new ATOM 0 HE2 HIS A 12 2.809 -2.801 -6.125 1.00 1.00 H new ATOM 167 N PRO A 13 3.661 1.847 -0.064 1.00 1.00 N ATOM 168 CA PRO A 13 3.473 2.750 1.111 1.00 1.00 C ATOM 169 C PRO A 13 3.268 4.203 0.678 1.00 1.00 C ATOM 170 O PRO A 13 2.471 4.931 1.268 1.00 1.00 O ATOM 171 CB PRO A 13 4.768 2.587 1.915 1.00 1.00 C ATOM 172 CG PRO A 13 5.778 2.059 0.949 1.00 1.00 C ATOM 173 CD PRO A 13 5.009 1.259 -0.097 1.00 1.00 C ATOM 0 HA PRO A 13 2.585 2.496 1.690 1.00 1.00 H new ATOM 0 HB2 PRO A 13 5.090 3.539 2.337 1.00 1.00 H new ATOM 0 HB3 PRO A 13 4.627 1.900 2.749 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.331 2.875 0.483 1.00 1.00 H new ATOM 0 HG3 PRO A 13 6.508 1.429 1.458 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.462 1.351 -1.084 1.00 1.00 H new ATOM 0 HD3 PRO A 13 4.989 0.197 0.147 1.00 1.00 H new ATOM 181 N GLU A 14 3.989 4.604 -0.362 1.00 1.00 N ATOM 182 CA GLU A 14 3.897 5.965 -0.894 1.00 1.00 C ATOM 183 C GLU A 14 2.439 6.378 -1.123 1.00 1.00 C ATOM 184 O GLU A 14 2.049 7.509 -0.827 1.00 1.00 O ATOM 185 CB GLU A 14 4.665 6.040 -2.221 1.00 1.00 C ATOM 186 CG GLU A 14 4.603 7.468 -2.785 1.00 1.00 C ATOM 187 CD GLU A 14 5.525 8.393 -2.002 1.00 1.00 C ATOM 188 OE1 GLU A 14 6.667 8.030 -1.806 1.00 1.00 O ATOM 189 OE2 GLU A 14 5.079 9.457 -1.618 1.00 1.00 O ATOM 0 H GLU A 14 4.648 4.005 -0.859 1.00 1.00 H new ATOM 0 HA GLU A 14 4.332 6.649 -0.166 1.00 1.00 H new ATOM 0 HB2 GLU A 14 5.703 5.746 -2.067 1.00 1.00 H new ATOM 0 HB3 GLU A 14 4.238 5.338 -2.938 1.00 1.00 H new ATOM 0 HG2 GLU A 14 4.891 7.463 -3.836 1.00 1.00 H new ATOM 0 HG3 GLU A 14 3.579 7.840 -2.737 1.00 1.00 H new ATOM 196 N ILE A 15 1.644 5.459 -1.660 1.00 1.00 N ATOM 197 CA ILE A 15 0.234 5.744 -1.942 1.00 1.00 C ATOM 198 C ILE A 15 -0.621 5.665 -0.672 1.00 1.00 C ATOM 199 O ILE A 15 -1.507 6.490 -0.457 1.00 1.00 O ATOM 200 CB ILE A 15 -0.294 4.759 -3.004 1.00 1.00 C ATOM 201 CG1 ILE A 15 -0.906 3.522 -2.335 1.00 1.00 C ATOM 202 CG2 ILE A 15 0.855 4.316 -3.916 1.00 1.00 C ATOM 203 CD1 ILE A 15 -1.258 2.480 -3.400 1.00 1.00 C ATOM 0 H ILE A 15 1.945 4.517 -1.909 1.00 1.00 H new ATOM 0 HA ILE A 15 0.163 6.762 -2.324 1.00 1.00 H new ATOM 0 HB ILE A 15 -1.061 5.264 -3.590 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -0.203 3.099 -1.617 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -1.800 3.803 -1.778 1.00 1.00 H new ATOM 0 HG21 ILE A 15 0.477 3.620 -4.665 1.00 1.00 H new ATOM 0 HG22 ILE A 15 1.282 5.187 -4.413 1.00 1.00 H new ATOM 0 HG23 ILE A 15 1.624 3.825 -3.320 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -1.693 1.603 -2.921 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -1.977 2.904 -4.101 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -0.355 2.190 -3.938 1.00 1.00 H new ATOM 215 N CYS A 16 -0.362 4.661 0.155 1.00 1.00 N ATOM 216 CA CYS A 16 -1.133 4.481 1.393 1.00 1.00 C ATOM 217 C CYS A 16 -0.636 5.398 2.511 1.00 1.00 C ATOM 218 O CYS A 16 -1.411 5.805 3.371 1.00 1.00 O ATOM 219 CB CYS A 16 -1.057 3.026 1.854 1.00 1.00 C ATOM 220 SG CYS A 16 -2.629 2.196 1.499 1.00 1.00 S ATOM 0 H CYS A 16 0.365 3.963 0.001 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.168 4.745 1.174 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -0.240 2.514 1.345 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -0.844 2.983 2.922 1.00 1.00 H new