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= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot -14:sc= 0.153 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= -2.89 K(o=-2.9,f=-3.8!) USER MOD Single : A 13 SER OG : rot -98:sc= 0.686 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 0.481 4.856 -3.543 1.00 0.00 N ATOM 12 CA CYS A 2 -0.781 4.086 -3.731 1.00 0.00 C ATOM 13 C CYS A 2 -1.670 4.218 -2.492 1.00 0.00 C ATOM 14 O CYS A 2 -1.300 4.831 -1.511 1.00 0.00 O ATOM 15 CB CYS A 2 -0.339 2.634 -3.924 1.00 0.00 C ATOM 16 SG CYS A 2 0.775 2.150 -2.579 1.00 0.00 S ATOM 0 HA CYS A 2 -1.362 4.449 -4.579 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.209 1.978 -3.942 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.164 2.522 -4.884 1.00 0.00 H new ATOM 21 N ASN A 3 -2.839 3.644 -2.533 1.00 0.00 N ATOM 22 CA ASN A 3 -3.758 3.731 -1.360 1.00 0.00 C ATOM 23 C ASN A 3 -3.369 2.689 -0.308 1.00 0.00 C ATOM 24 O ASN A 3 -3.570 1.504 -0.490 1.00 0.00 O ATOM 25 CB ASN A 3 -5.149 3.436 -1.921 1.00 0.00 C ATOM 26 CG ASN A 3 -6.012 4.696 -1.838 1.00 0.00 C ATOM 27 OD1 ASN A 3 -5.860 5.605 -2.629 1.00 0.00 O ATOM 28 ND2 ASN A 3 -6.920 4.791 -0.904 1.00 0.00 N ATOM 0 H ASN A 3 -3.200 3.117 -3.328 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.716 4.705 -0.873 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.072 3.103 -2.956 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.615 2.626 -1.359 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -7.500 5.628 -0.840 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.049 4.029 -0.239 1.00 0.00 H new ATOM 35 N CYS A 4 -2.814 3.120 0.791 1.00 0.00 N ATOM 36 CA CYS A 4 -2.412 2.153 1.852 1.00 0.00 C ATOM 37 C CYS A 4 -3.625 1.344 2.320 1.00 0.00 C ATOM 38 O CYS A 4 -3.489 0.327 2.971 1.00 0.00 O ATOM 39 CB CYS A 4 -1.874 3.020 2.991 1.00 0.00 C ATOM 40 SG CYS A 4 -0.204 3.586 2.580 1.00 0.00 S ATOM 0 H CYS A 4 -2.621 4.099 1.001 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.671 1.436 1.499 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.530 3.875 3.153 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.858 2.450 3.920 1.00 0.00 H new ATOM 45 N SER A 5 -4.807 1.787 1.993 1.00 0.00 N ATOM 46 CA SER A 5 -6.026 1.041 2.421 1.00 0.00 C ATOM 47 C SER A 5 -6.080 -0.328 1.736 1.00 0.00 C ATOM 48 O SER A 5 -6.901 -1.163 2.061 1.00 0.00 O ATOM 49 CB SER A 5 -7.199 1.912 1.972 1.00 0.00 C ATOM 50 OG SER A 5 -8.414 1.198 2.163 1.00 0.00 O ATOM 0 H SER A 5 -4.983 2.632 1.449 1.00 0.00 H new ATOM 0 HA SER A 5 -6.041 0.857 3.495 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.216 2.841 2.542 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.084 2.184 0.923 1.00 0.00 H new ATOM 0 HG SER A 5 -8.216 0.251 2.321 1.00 0.00 H new ATOM 56 N SER A 6 -5.212 -0.564 0.791 1.00 0.00 N ATOM 57 CA SER A 6 -5.216 -1.879 0.088 1.00 0.00 C ATOM 58 C SER A 6 -3.925 -2.646 0.383 1.00 0.00 C ATOM 59 O SER A 6 -2.835 -2.149 0.181 1.00 0.00 O ATOM 60 CB SER A 6 -5.310 -1.536 -1.398 1.00 0.00 C ATOM 61 OG SER A 6 -6.316 -2.339 -2.002 1.00 0.00 O ATOM 0 H SER A 6 -4.501 0.096 0.475 1.00 0.00 H new ATOM 0 HA SER A 6 -6.040 -2.515 0.412 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.547 -0.480 -1.525 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.350 -1.708 -1.884 1.00 0.00 H new ATOM 0 HG SER A 6 -6.380 -2.121 -2.955 1.00 0.00 H new ATOM 67 N LYS A 7 -4.041 -3.855 0.858 1.00 0.00 N ATOM 68 CA LYS A 7 -2.823 -4.659 1.165 1.00 0.00 C ATOM 69 C LYS A 7 -1.800 -4.515 0.034 1.00 0.00 C ATOM 70 O LYS A 7 -0.606 -4.492 0.262 1.00 0.00 O ATOM 71 CB LYS A 7 -3.321 -6.101 1.261 1.00 0.00 C ATOM 72 CG LYS A 7 -4.106 -6.287 2.563 1.00 0.00 C ATOM 73 CD LYS A 7 -5.590 -6.481 2.244 1.00 0.00 C ATOM 74 CE LYS A 7 -6.439 -5.856 3.355 1.00 0.00 C ATOM 75 NZ LYS A 7 -7.563 -5.184 2.647 1.00 0.00 N ATOM 0 H LYS A 7 -4.928 -4.322 1.047 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.329 -4.336 2.082 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.955 -6.335 0.406 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.477 -6.791 1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.725 -7.150 3.109 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.973 -5.418 3.207 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.830 -6.020 1.286 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.817 -7.543 2.152 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.805 -6.615 4.047 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.859 -5.143 3.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.190 -4.731 3.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.184 -4.462 2.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.101 -5.888 2.103 1.00 0.00 H new ATOM 89 N TRP A 8 -2.259 -4.414 -1.184 1.00 0.00 N ATOM 90 CA TRP A 8 -1.316 -4.266 -2.329 1.00 0.00 C ATOM 91 C TRP A 8 -0.441 -3.030 -2.124 1.00 0.00 C ATOM 92 O TRP A 8 0.768 -3.095 -2.190 1.00 0.00 O ATOM 93 CB TRP A 8 -2.207 -4.091 -3.559 1.00 0.00 C ATOM 94 CG TRP A 8 -1.358 -3.769 -4.749 1.00 0.00 C ATOM 95 CD1 TRP A 8 -0.683 -4.677 -5.491 1.00 0.00 C ATOM 96 CD2 TRP A 8 -1.080 -2.468 -5.345 1.00 0.00 C ATOM 97 NE1 TRP A 8 -0.013 -4.018 -6.505 1.00 0.00 N ATOM 98 CE2 TRP A 8 -0.226 -2.654 -6.457 1.00 0.00 C ATOM 99 CE3 TRP A 8 -1.484 -1.157 -5.031 1.00 0.00 C ATOM 100 CZ2 TRP A 8 0.212 -1.580 -7.231 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -1.044 -0.073 -5.808 1.00 0.00 C ATOM 102 CH2 TRP A 8 -0.198 -0.284 -6.905 1.00 0.00 C ATOM 0 H TRP A 8 -3.247 -4.428 -1.436 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.648 -5.122 -2.430 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.777 -5.002 -3.741 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.929 -3.293 -3.387 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.670 -5.743 -5.319 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.568 -4.482 -7.203 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.136 -0.984 -4.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.863 -1.748 -8.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.360 0.929 -5.559 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.137 0.554 -7.498 1.00 0.00 H new ATOM 113 N CYS A 9 -1.046 -1.903 -1.866 1.00 0.00 N ATOM 114 CA CYS A 9 -0.247 -0.665 -1.648 1.00 0.00 C ATOM 115 C CYS A 9 0.785 -0.906 -0.547 1.00 0.00 C ATOM 116 O CYS A 9 1.964 -0.668 -0.718 1.00 0.00 O ATOM 117 CB CYS A 9 -1.265 0.386 -1.205 1.00 0.00 C ATOM 118 SG CYS A 9 -0.431 1.975 -0.968 1.00 0.00 S ATOM 0 H CYS A 9 -2.057 -1.786 -1.797 1.00 0.00 H new ATOM 0 HA CYS A 9 0.297 -0.354 -2.540 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.051 0.484 -1.954 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.745 0.074 -0.278 1.00 0.00 H new ATOM 123 N ARG A 10 0.346 -1.381 0.584 1.00 0.00 N ATOM 124 CA ARG A 10 1.286 -1.645 1.705 1.00 0.00 C ATOM 125 C ARG A 10 2.360 -2.651 1.278 1.00 0.00 C ATOM 126 O ARG A 10 3.462 -2.650 1.791 1.00 0.00 O ATOM 127 CB ARG A 10 0.407 -2.233 2.806 1.00 0.00 C ATOM 128 CG ARG A 10 -0.519 -1.145 3.355 1.00 0.00 C ATOM 129 CD ARG A 10 -1.773 -1.792 3.949 1.00 0.00 C ATOM 130 NE ARG A 10 -1.261 -2.845 4.870 1.00 0.00 N ATOM 131 CZ ARG A 10 -0.758 -2.514 6.030 1.00 0.00 C ATOM 132 NH1 ARG A 10 -0.699 -1.258 6.386 1.00 0.00 N ATOM 133 NH2 ARG A 10 -0.312 -3.439 6.835 1.00 0.00 N ATOM 0 H ARG A 10 -0.631 -1.599 0.780 1.00 0.00 H new ATOM 0 HA ARG A 10 1.813 -0.747 2.029 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.181 -3.062 2.413 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.028 -2.635 3.606 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.001 -0.563 4.118 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.796 -0.453 2.560 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.380 -1.061 4.483 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.403 -2.221 3.170 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.303 -3.826 4.595 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.046 -0.533 5.758 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.306 -1.003 7.292 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.356 -4.420 6.559 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.081 -3.181 7.740 1.00 0.00 H new ATOM 147 N ASP A 11 2.048 -3.512 0.348 1.00 0.00 N ATOM 148 CA ASP A 11 3.055 -4.519 -0.101 1.00 0.00 C ATOM 149 C ASP A 11 3.761 -4.048 -1.376 1.00 0.00 C ATOM 150 O ASP A 11 4.823 -4.528 -1.721 1.00 0.00 O ATOM 151 CB ASP A 11 2.247 -5.788 -0.379 1.00 0.00 C ATOM 152 CG ASP A 11 2.793 -6.939 0.467 1.00 0.00 C ATOM 153 OD1 ASP A 11 2.680 -6.862 1.681 1.00 0.00 O ATOM 154 OD2 ASP A 11 3.314 -7.878 -0.110 1.00 0.00 O ATOM 0 H ASP A 11 1.143 -3.563 -0.120 1.00 0.00 H new ATOM 0 HA ASP A 11 3.832 -4.679 0.647 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.195 -5.620 -0.147 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.303 -6.043 -1.437 1.00 0.00 H new ATOM 159 N HIS A 12 3.181 -3.119 -2.083 1.00 0.00 N ATOM 160 CA HIS A 12 3.821 -2.629 -3.337 1.00 0.00 C ATOM 161 C HIS A 12 4.362 -1.208 -3.145 1.00 0.00 C ATOM 162 O HIS A 12 4.463 -0.441 -4.082 1.00 0.00 O ATOM 163 CB HIS A 12 2.704 -2.646 -4.383 1.00 0.00 C ATOM 164 CG HIS A 12 2.609 -4.019 -4.989 1.00 0.00 C ATOM 165 ND1 HIS A 12 2.700 -4.230 -6.356 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.434 -5.260 -4.430 1.00 0.00 C ATOM 167 CE1 HIS A 12 2.582 -5.553 -6.571 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.417 -6.227 -5.430 1.00 0.00 N ATOM 0 H HIS A 12 2.292 -2.678 -1.848 1.00 0.00 H new ATOM 0 HA HIS A 12 4.669 -3.246 -3.635 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.755 -2.373 -3.922 1.00 0.00 H new ATOM 0 HB3 HIS A 12 2.906 -1.907 -5.159 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.326 -5.456 -3.374 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.617 -6.014 -7.547 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.303 -7.234 -5.316 1.00 0.00 H new ATOM 176 N SER A 13 4.715 -0.854 -1.940 1.00 0.00 N ATOM 177 CA SER A 13 5.254 0.514 -1.693 1.00 0.00 C ATOM 178 C SER A 13 5.820 0.614 -0.277 1.00 0.00 C ATOM 179 O SER A 13 5.693 -0.293 0.521 1.00 0.00 O ATOM 180 CB SER A 13 4.060 1.453 -1.842 1.00 0.00 C ATOM 181 OG SER A 13 3.203 1.304 -0.717 1.00 0.00 O ATOM 0 H SER A 13 4.654 -1.452 -1.116 1.00 0.00 H new ATOM 0 HA SER A 13 6.060 0.761 -2.384 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.402 2.485 -1.919 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.517 1.227 -2.760 1.00 0.00 H new ATOM 0 HG SER A 13 2.466 0.700 -0.945 1.00 0.00 H new ATOM 187 N ARG A 14 6.429 1.720 0.043 1.00 0.00 N ATOM 188 CA ARG A 14 6.989 1.896 1.409 1.00 0.00 C ATOM 189 C ARG A 14 6.371 3.136 2.055 1.00 0.00 C ATOM 190 O ARG A 14 6.823 3.608 3.079 1.00 0.00 O ATOM 191 CB ARG A 14 8.491 2.085 1.206 1.00 0.00 C ATOM 192 CG ARG A 14 9.111 0.768 0.735 1.00 0.00 C ATOM 193 CD ARG A 14 9.929 1.013 -0.534 1.00 0.00 C ATOM 194 NE ARG A 14 9.059 0.544 -1.648 1.00 0.00 N ATOM 195 CZ ARG A 14 9.361 0.835 -2.885 1.00 0.00 C ATOM 196 NH1 ARG A 14 10.432 1.535 -3.153 1.00 0.00 N ATOM 197 NH2 ARG A 14 8.592 0.425 -3.857 1.00 0.00 N ATOM 0 H ARG A 14 6.563 2.512 -0.585 1.00 0.00 H new ATOM 0 HA ARG A 14 6.779 1.049 2.062 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.674 2.869 0.471 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.957 2.406 2.137 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.748 0.354 1.517 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.328 0.035 0.540 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.179 2.068 -0.645 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.870 0.464 -0.510 1.00 0.00 H new ATOM 0 HE ARG A 14 8.225 -0.006 -1.444 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.035 1.856 -2.395 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.665 1.761 -4.120 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.756 -0.122 -3.650 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.827 0.652 -4.823 1.00 0.00 H new ATOM 211 N CYS A 15 5.339 3.670 1.457 1.00 0.00 N ATOM 212 CA CYS A 15 4.692 4.884 2.033 1.00 0.00 C ATOM 213 C CYS A 15 3.851 4.506 3.256 1.00 0.00 C ATOM 214 O CYS A 15 3.835 5.205 4.250 1.00 0.00 O ATOM 215 CB CYS A 15 3.804 5.430 0.916 1.00 0.00 C ATOM 216 SG CYS A 15 4.609 6.860 0.153 1.00 0.00 S ATOM 0 H CYS A 15 4.917 3.319 0.597 1.00 0.00 H new ATOM 0 HA CYS A 15 5.422 5.621 2.367 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.625 4.657 0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.832 5.717 1.317 1.00 0.00 H new ATOM 0 HG CYS A 15 3.856 7.325 -0.799 1.00 0.00 H new ATOM 221 N CYS A 16 3.154 3.405 3.191 1.00 0.00 N ATOM 222 CA CYS A 16 2.319 2.983 4.347 1.00 0.00 C ATOM 223 C CYS A 16 3.193 2.793 5.590 1.00 0.00 C ATOM 224 O CYS A 16 4.402 2.895 5.523 1.00 0.00 O ATOM 225 CB CYS A 16 1.707 1.654 3.908 1.00 0.00 C ATOM 226 SG CYS A 16 0.849 1.879 2.331 1.00 0.00 S ATOM 0 H CYS A 16 3.128 2.780 2.386 1.00 0.00 H new ATOM 0 HA CYS A 16 1.560 3.720 4.609 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.486 0.898 3.806 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.011 1.294 4.665 1.00 0.00 H new