USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 3 ASN : amide:sc= -4.21 K(o=-4.2,f=-1.1) USER MOD Single : A 5 SER OG : rot 180:sc= 0.142 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -6.42! C(o=-6.4!,f=-6.5!) USER MOD Single : A 13 SER OG : rot 132:sc= 1.03 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 0.635 5.105 -3.253 1.00 0.00 N ATOM 12 CA CYS A 2 -0.730 4.503 -3.305 1.00 0.00 C ATOM 13 C CYS A 2 -1.421 4.645 -1.946 1.00 0.00 C ATOM 14 O CYS A 2 -0.908 5.273 -1.041 1.00 0.00 O ATOM 15 CB CYS A 2 -0.508 3.028 -3.646 1.00 0.00 C ATOM 16 SG CYS A 2 0.769 2.337 -2.564 1.00 0.00 S ATOM 0 HA CYS A 2 -1.368 4.994 -4.039 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.439 2.473 -3.527 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.208 2.927 -4.689 1.00 0.00 H new ATOM 21 N ASN A 3 -2.582 4.069 -1.796 1.00 0.00 N ATOM 22 CA ASN A 3 -3.306 4.175 -0.496 1.00 0.00 C ATOM 23 C ASN A 3 -3.076 2.916 0.343 1.00 0.00 C ATOM 24 O ASN A 3 -2.965 1.822 -0.173 1.00 0.00 O ATOM 25 CB ASN A 3 -4.780 4.311 -0.874 1.00 0.00 C ATOM 26 CG ASN A 3 -5.246 3.038 -1.582 1.00 0.00 C ATOM 27 OD1 ASN A 3 -5.201 2.951 -2.794 1.00 0.00 O ATOM 28 ND2 ASN A 3 -5.692 2.039 -0.872 1.00 0.00 N ATOM 0 H ASN A 3 -3.061 3.529 -2.517 1.00 0.00 H new ATOM 0 HA ASN A 3 -2.961 5.018 0.102 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.381 4.484 0.019 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -4.921 5.174 -1.525 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.003 1.184 -1.333 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -5.730 2.112 0.145 1.00 0.00 H new ATOM 35 N CYS A 4 -2.998 3.069 1.635 1.00 0.00 N ATOM 36 CA CYS A 4 -2.770 1.893 2.520 1.00 0.00 C ATOM 37 C CYS A 4 -4.020 1.010 2.573 1.00 0.00 C ATOM 38 O CYS A 4 -3.943 -0.173 2.842 1.00 0.00 O ATOM 39 CB CYS A 4 -2.482 2.499 3.893 1.00 0.00 C ATOM 40 SG CYS A 4 -0.793 3.150 3.925 1.00 0.00 S ATOM 0 H CYS A 4 -3.083 3.963 2.119 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.957 1.258 2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.194 3.296 4.107 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.606 1.744 4.669 1.00 0.00 H new ATOM 45 N SER A 5 -5.169 1.572 2.321 1.00 0.00 N ATOM 46 CA SER A 5 -6.421 0.760 2.361 1.00 0.00 C ATOM 47 C SER A 5 -6.243 -0.535 1.564 1.00 0.00 C ATOM 48 O SER A 5 -6.883 -1.533 1.832 1.00 0.00 O ATOM 49 CB SER A 5 -7.489 1.641 1.716 1.00 0.00 C ATOM 50 OG SER A 5 -7.276 2.993 2.097 1.00 0.00 O ATOM 0 H SER A 5 -5.297 2.557 2.089 1.00 0.00 H new ATOM 0 HA SER A 5 -6.689 0.472 3.377 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.448 1.546 0.631 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.482 1.316 2.027 1.00 0.00 H new ATOM 0 HG SER A 5 -7.959 3.561 1.683 1.00 0.00 H new ATOM 56 N SER A 6 -5.380 -0.530 0.585 1.00 0.00 N ATOM 57 CA SER A 6 -5.166 -1.762 -0.226 1.00 0.00 C ATOM 58 C SER A 6 -3.910 -2.498 0.245 1.00 0.00 C ATOM 59 O SER A 6 -2.825 -1.952 0.246 1.00 0.00 O ATOM 60 CB SER A 6 -4.985 -1.267 -1.661 1.00 0.00 C ATOM 61 OG SER A 6 -6.156 -1.564 -2.411 1.00 0.00 O ATOM 0 H SER A 6 -4.814 0.273 0.312 1.00 0.00 H new ATOM 0 HA SER A 6 -5.997 -2.461 -0.135 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.798 -0.193 -1.667 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.117 -1.744 -2.116 1.00 0.00 H new ATOM 0 HG SER A 6 -6.044 -1.246 -3.331 1.00 0.00 H new ATOM 67 N LYS A 7 -4.047 -3.735 0.636 1.00 0.00 N ATOM 68 CA LYS A 7 -2.854 -4.501 1.098 1.00 0.00 C ATOM 69 C LYS A 7 -1.755 -4.421 0.038 1.00 0.00 C ATOM 70 O LYS A 7 -0.582 -4.371 0.349 1.00 0.00 O ATOM 71 CB LYS A 7 -3.342 -5.939 1.267 1.00 0.00 C ATOM 72 CG LYS A 7 -2.162 -6.842 1.631 1.00 0.00 C ATOM 73 CD LYS A 7 -2.146 -8.058 0.702 1.00 0.00 C ATOM 74 CE LYS A 7 -1.296 -9.167 1.328 1.00 0.00 C ATOM 75 NZ LYS A 7 -1.026 -10.117 0.213 1.00 0.00 N ATOM 0 H LYS A 7 -4.929 -4.247 0.656 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.437 -4.111 2.026 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.103 -5.986 2.046 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.808 -6.286 0.345 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.226 -6.290 1.541 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.244 -7.165 2.669 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.162 -8.415 0.535 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.741 -7.780 -0.271 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.369 -8.769 1.741 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.825 -9.657 2.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.447 -10.907 0.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.926 -10.484 -0.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.516 -9.624 -0.547 1.00 0.00 H new ATOM 89 N TRP A 8 -2.127 -4.395 -1.214 1.00 0.00 N ATOM 90 CA TRP A 8 -1.099 -4.302 -2.288 1.00 0.00 C ATOM 91 C TRP A 8 -0.223 -3.074 -2.040 1.00 0.00 C ATOM 92 O TRP A 8 0.983 -3.170 -1.933 1.00 0.00 O ATOM 93 CB TRP A 8 -1.889 -4.151 -3.588 1.00 0.00 C ATOM 94 CG TRP A 8 -0.970 -3.697 -4.678 1.00 0.00 C ATOM 95 CD1 TRP A 8 -0.215 -4.514 -5.447 1.00 0.00 C ATOM 96 CD2 TRP A 8 -0.696 -2.338 -5.130 1.00 0.00 C ATOM 97 NE1 TRP A 8 0.504 -3.745 -6.344 1.00 0.00 N ATOM 98 CE2 TRP A 8 0.241 -2.398 -6.189 1.00 0.00 C ATOM 99 CE3 TRP A 8 -1.165 -1.075 -4.731 1.00 0.00 C ATOM 100 CZ2 TRP A 8 0.697 -1.244 -6.828 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -0.709 0.089 -5.371 1.00 0.00 C ATOM 102 CH2 TRP A 8 0.220 0.004 -6.417 1.00 0.00 C ATOM 0 H TRP A 8 -3.094 -4.434 -1.537 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.443 -5.172 -2.322 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.351 -5.101 -3.858 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.696 -3.431 -3.454 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.179 -5.591 -5.373 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.150 -4.126 -7.036 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.881 -0.999 -3.926 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.413 -1.315 -7.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.076 1.054 -5.056 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.567 0.903 -6.905 1.00 0.00 H new ATOM 113 N CYS A 9 -0.824 -1.921 -1.932 1.00 0.00 N ATOM 114 CA CYS A 9 -0.028 -0.689 -1.671 1.00 0.00 C ATOM 115 C CYS A 9 0.994 -0.967 -0.572 1.00 0.00 C ATOM 116 O CYS A 9 2.166 -0.673 -0.700 1.00 0.00 O ATOM 117 CB CYS A 9 -1.049 0.344 -1.195 1.00 0.00 C ATOM 118 SG CYS A 9 -0.211 1.911 -0.851 1.00 0.00 S ATOM 0 H CYS A 9 -1.831 -1.779 -2.013 1.00 0.00 H new ATOM 0 HA CYS A 9 0.519 -0.347 -2.550 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.816 0.489 -1.956 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.554 -0.015 -0.298 1.00 0.00 H new ATOM 123 N ARG A 10 0.547 -1.537 0.510 1.00 0.00 N ATOM 124 CA ARG A 10 1.467 -1.850 1.634 1.00 0.00 C ATOM 125 C ARG A 10 2.526 -2.867 1.193 1.00 0.00 C ATOM 126 O ARG A 10 3.638 -2.873 1.684 1.00 0.00 O ATOM 127 CB ARG A 10 0.560 -2.457 2.703 1.00 0.00 C ATOM 128 CG ARG A 10 -0.366 -1.379 3.270 1.00 0.00 C ATOM 129 CD ARG A 10 -1.604 -2.041 3.880 1.00 0.00 C ATOM 130 NE ARG A 10 -1.074 -2.925 4.955 1.00 0.00 N ATOM 131 CZ ARG A 10 -0.698 -2.416 6.098 1.00 0.00 C ATOM 132 NH1 ARG A 10 -0.792 -1.130 6.308 1.00 0.00 N ATOM 133 NH2 ARG A 10 -0.229 -3.195 7.034 1.00 0.00 N ATOM 0 H ARG A 10 -0.426 -1.802 0.664 1.00 0.00 H new ATOM 0 HA ARG A 10 2.006 -0.972 1.990 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.030 -3.268 2.275 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.163 -2.889 3.502 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.158 -0.795 4.027 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.662 -0.687 2.482 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.292 -1.298 4.283 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.155 -2.613 3.133 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.004 -3.931 4.798 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.160 -0.520 5.578 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.497 -0.736 7.202 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.156 -4.200 6.873 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.065 -2.799 7.927 1.00 0.00 H new ATOM 147 N ASP A 11 2.185 -3.733 0.276 1.00 0.00 N ATOM 148 CA ASP A 11 3.166 -4.757 -0.188 1.00 0.00 C ATOM 149 C ASP A 11 3.799 -4.344 -1.521 1.00 0.00 C ATOM 150 O ASP A 11 4.640 -5.039 -2.057 1.00 0.00 O ATOM 151 CB ASP A 11 2.341 -6.033 -0.364 1.00 0.00 C ATOM 152 CG ASP A 11 3.039 -7.197 0.345 1.00 0.00 C ATOM 153 OD1 ASP A 11 3.398 -7.032 1.499 1.00 0.00 O ATOM 154 OD2 ASP A 11 3.201 -8.232 -0.280 1.00 0.00 O ATOM 0 H ASP A 11 1.270 -3.776 -0.172 1.00 0.00 H new ATOM 0 HA ASP A 11 3.987 -4.884 0.518 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.341 -5.891 0.046 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.222 -6.258 -1.424 1.00 0.00 H new ATOM 159 N HIS A 12 3.406 -3.226 -2.065 1.00 0.00 N ATOM 160 CA HIS A 12 3.994 -2.788 -3.364 1.00 0.00 C ATOM 161 C HIS A 12 4.515 -1.351 -3.261 1.00 0.00 C ATOM 162 O HIS A 12 4.907 -0.753 -4.243 1.00 0.00 O ATOM 163 CB HIS A 12 2.844 -2.874 -4.370 1.00 0.00 C ATOM 164 CG HIS A 12 2.819 -4.247 -4.985 1.00 0.00 C ATOM 165 ND1 HIS A 12 3.294 -4.493 -6.265 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.383 -5.459 -4.509 1.00 0.00 C ATOM 167 CE1 HIS A 12 3.134 -5.806 -6.512 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.583 -6.442 -5.474 1.00 0.00 N ATOM 0 H HIS A 12 2.706 -2.598 -1.669 1.00 0.00 H new ATOM 0 HA HIS A 12 4.841 -3.407 -3.659 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.896 -2.669 -3.873 1.00 0.00 H new ATOM 0 HB3 HIS A 12 2.968 -2.118 -5.146 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.950 -5.625 -3.533 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.417 -6.287 -7.437 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.357 -7.434 -5.404 1.00 0.00 H new ATOM 176 N SER A 13 4.525 -0.792 -2.081 1.00 0.00 N ATOM 177 CA SER A 13 5.024 0.604 -1.926 1.00 0.00 C ATOM 178 C SER A 13 5.679 0.788 -0.554 1.00 0.00 C ATOM 179 O SER A 13 6.008 -0.166 0.122 1.00 0.00 O ATOM 180 CB SER A 13 3.782 1.487 -2.046 1.00 0.00 C ATOM 181 OG SER A 13 3.301 1.437 -3.382 1.00 0.00 O ATOM 0 H SER A 13 4.210 -1.240 -1.220 1.00 0.00 H new ATOM 0 HA SER A 13 5.777 0.854 -2.673 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.010 1.146 -1.356 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.023 2.514 -1.772 1.00 0.00 H new ATOM 0 HG SER A 13 2.334 1.275 -3.376 1.00 0.00 H new ATOM 187 N ARG A 14 5.867 2.011 -0.139 1.00 0.00 N ATOM 188 CA ARG A 14 6.498 2.263 1.188 1.00 0.00 C ATOM 189 C ARG A 14 5.797 3.428 1.893 1.00 0.00 C ATOM 190 O ARG A 14 6.258 3.924 2.902 1.00 0.00 O ATOM 191 CB ARG A 14 7.951 2.622 0.875 1.00 0.00 C ATOM 192 CG ARG A 14 7.994 3.664 -0.245 1.00 0.00 C ATOM 193 CD ARG A 14 8.460 3.000 -1.544 1.00 0.00 C ATOM 194 NE ARG A 14 9.043 4.107 -2.353 1.00 0.00 N ATOM 195 CZ ARG A 14 9.788 3.838 -3.391 1.00 0.00 C ATOM 196 NH1 ARG A 14 10.021 2.598 -3.730 1.00 0.00 N ATOM 197 NH2 ARG A 14 10.302 4.811 -4.092 1.00 0.00 N ATOM 0 H ARG A 14 5.610 2.848 -0.662 1.00 0.00 H new ATOM 0 HA ARG A 14 6.426 1.400 1.850 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.440 3.013 1.768 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.500 1.729 0.576 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.007 4.105 -0.384 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.671 4.475 0.024 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.199 2.223 -1.348 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.629 2.525 -2.065 1.00 0.00 H new ATOM 0 HE ARG A 14 8.860 5.077 -2.095 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.620 1.836 -3.183 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.604 2.392 -4.542 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.122 5.780 -3.829 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.884 4.603 -4.903 1.00 0.00 H new ATOM 211 N CYS A 15 4.685 3.868 1.370 1.00 0.00 N ATOM 212 CA CYS A 15 3.955 4.999 2.010 1.00 0.00 C ATOM 213 C CYS A 15 3.395 4.564 3.366 1.00 0.00 C ATOM 214 O CYS A 15 3.502 5.270 4.350 1.00 0.00 O ATOM 215 CB CYS A 15 2.820 5.336 1.042 1.00 0.00 C ATOM 216 SG CYS A 15 3.450 6.402 -0.278 1.00 0.00 S ATOM 0 H CYS A 15 4.250 3.493 0.527 1.00 0.00 H new ATOM 0 HA CYS A 15 4.601 5.858 2.194 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.405 4.421 0.619 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.011 5.837 1.574 1.00 0.00 H new ATOM 0 HG CYS A 15 2.486 6.687 -1.103 1.00 0.00 H new ATOM 221 N CYS A 16 2.798 3.406 3.428 1.00 0.00 N ATOM 222 CA CYS A 16 2.230 2.923 4.714 1.00 0.00 C ATOM 223 C CYS A 16 3.321 2.866 5.788 1.00 0.00 C ATOM 224 O CYS A 16 3.482 3.789 6.562 1.00 0.00 O ATOM 225 CB CYS A 16 1.714 1.522 4.399 1.00 0.00 C ATOM 226 SG CYS A 16 0.343 1.633 3.224 1.00 0.00 S ATOM 0 H CYS A 16 2.680 2.772 2.638 1.00 0.00 H new ATOM 0 HA CYS A 16 1.447 3.576 5.098 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.516 0.913 3.982 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.384 1.030 5.314 1.00 0.00 H new