USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 107 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 Single : A 1 CYS N :NH3+ -117:sc= 0.0661 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -1.04 K(o=-1,f=-6.7!) USER MOD Single : A 5 SER OG : rot 180:sc=0.000566 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -143:sc= -0.118 (180deg=-0.857) USER MOD Single : A 12 HIS : no HD1:sc= -4.38! C(o=-4.4!,f=-5.1!) USER MOD Single : A 13 SER OG : rot -94:sc= 0.823 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.911 7.161 -4.929 1.00 0.00 N ATOM 2 CA CYS A 1 2.367 6.500 -3.708 1.00 0.00 C ATOM 3 C CYS A 1 0.968 5.945 -3.987 1.00 0.00 C ATOM 4 O CYS A 1 0.321 6.317 -4.946 1.00 0.00 O ATOM 5 CB CYS A 1 2.303 7.607 -2.654 1.00 0.00 C ATOM 6 SG CYS A 1 1.713 6.916 -1.089 1.00 0.00 S ATOM 0 H1 CYS A 1 3.763 6.656 -5.247 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.195 7.141 -5.683 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.155 8.148 -4.710 1.00 0.00 H new ATOM 0 HA CYS A 1 2.983 5.662 -3.383 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.289 8.052 -2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.637 8.403 -2.987 1.00 0.00 H new ATOM 11 N CYS A 2 0.493 5.059 -3.154 1.00 0.00 N ATOM 12 CA CYS A 2 -0.867 4.485 -3.370 1.00 0.00 C ATOM 13 C CYS A 2 -1.671 4.530 -2.068 1.00 0.00 C ATOM 14 O CYS A 2 -1.198 4.996 -1.052 1.00 0.00 O ATOM 15 CB CYS A 2 -0.624 3.037 -3.803 1.00 0.00 C ATOM 16 SG CYS A 2 0.534 2.246 -2.658 1.00 0.00 S ATOM 0 H CYS A 2 0.987 4.708 -2.334 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.437 5.041 -4.115 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.566 2.489 -3.820 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.223 3.012 -4.816 1.00 0.00 H new ATOM 21 N ASN A 3 -2.885 4.052 -2.092 1.00 0.00 N ATOM 22 CA ASN A 3 -3.714 4.071 -0.853 1.00 0.00 C ATOM 23 C ASN A 3 -3.424 2.831 -0.002 1.00 0.00 C ATOM 24 O ASN A 3 -3.660 1.712 -0.415 1.00 0.00 O ATOM 25 CB ASN A 3 -5.163 4.058 -1.345 1.00 0.00 C ATOM 26 CG ASN A 3 -5.425 2.769 -2.125 1.00 0.00 C ATOM 27 OD1 ASN A 3 -4.647 2.391 -2.978 1.00 0.00 O ATOM 28 ND2 ASN A 3 -6.498 2.073 -1.868 1.00 0.00 N ATOM 0 H ASN A 3 -3.338 3.650 -2.913 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.503 4.940 -0.229 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.846 4.129 -0.499 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.351 4.924 -1.980 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.683 1.212 -2.383 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.152 2.390 -1.152 1.00 0.00 H new ATOM 35 N CYS A 4 -2.912 3.023 1.182 1.00 0.00 N ATOM 36 CA CYS A 4 -2.605 1.858 2.061 1.00 0.00 C ATOM 37 C CYS A 4 -3.849 0.983 2.235 1.00 0.00 C ATOM 38 O CYS A 4 -3.757 -0.204 2.471 1.00 0.00 O ATOM 39 CB CYS A 4 -2.192 2.472 3.399 1.00 0.00 C ATOM 40 SG CYS A 4 -0.410 2.782 3.394 1.00 0.00 S ATOM 0 H CYS A 4 -2.693 3.936 1.580 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.825 1.221 1.645 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.734 3.403 3.567 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.453 1.799 4.216 1.00 0.00 H new ATOM 45 N SER A 5 -5.014 1.561 2.122 1.00 0.00 N ATOM 46 CA SER A 5 -6.263 0.761 2.283 1.00 0.00 C ATOM 47 C SER A 5 -6.134 -0.582 1.556 1.00 0.00 C ATOM 48 O SER A 5 -6.650 -1.589 1.999 1.00 0.00 O ATOM 49 CB SER A 5 -7.360 1.609 1.646 1.00 0.00 C ATOM 50 OG SER A 5 -7.455 2.849 2.336 1.00 0.00 O ATOM 0 H SER A 5 -5.155 2.552 1.925 1.00 0.00 H new ATOM 0 HA SER A 5 -6.475 0.536 3.328 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.137 1.782 0.593 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.313 1.082 1.688 1.00 0.00 H new ATOM 0 HG SER A 5 -8.158 3.397 1.928 1.00 0.00 H new ATOM 56 N SER A 6 -5.453 -0.604 0.445 1.00 0.00 N ATOM 57 CA SER A 6 -5.297 -1.882 -0.308 1.00 0.00 C ATOM 58 C SER A 6 -4.035 -2.617 0.147 1.00 0.00 C ATOM 59 O SER A 6 -2.937 -2.112 0.033 1.00 0.00 O ATOM 60 CB SER A 6 -5.175 -1.465 -1.771 1.00 0.00 C ATOM 61 OG SER A 6 -6.337 -1.881 -2.475 1.00 0.00 O ATOM 0 H SER A 6 -4.998 0.206 0.025 1.00 0.00 H new ATOM 0 HA SER A 6 -6.134 -2.561 -0.145 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.059 -0.384 -1.845 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.286 -1.912 -2.216 1.00 0.00 H new ATOM 0 HG SER A 6 -6.263 -1.613 -3.415 1.00 0.00 H new ATOM 67 N LYS A 7 -4.189 -3.810 0.657 1.00 0.00 N ATOM 68 CA LYS A 7 -3.000 -4.584 1.117 1.00 0.00 C ATOM 69 C LYS A 7 -1.863 -4.435 0.104 1.00 0.00 C ATOM 70 O LYS A 7 -0.712 -4.280 0.465 1.00 0.00 O ATOM 71 CB LYS A 7 -3.472 -6.037 1.184 1.00 0.00 C ATOM 72 CG LYS A 7 -4.280 -6.254 2.466 1.00 0.00 C ATOM 73 CD LYS A 7 -3.825 -7.548 3.144 1.00 0.00 C ATOM 74 CE LYS A 7 -4.921 -8.607 3.013 1.00 0.00 C ATOM 75 NZ LYS A 7 -6.048 -8.100 3.845 1.00 0.00 N ATOM 0 H LYS A 7 -5.086 -4.281 0.775 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.623 -4.237 2.079 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.083 -6.272 0.313 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.615 -6.710 1.164 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.144 -5.410 3.142 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.344 -6.307 2.233 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.903 -7.906 2.686 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.608 -7.363 4.196 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.224 -8.735 1.974 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.575 -9.579 3.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.514 -8.898 4.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.682 -7.437 4.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.735 -7.610 3.237 1.00 0.00 H new ATOM 89 N TRP A 8 -2.179 -4.470 -1.163 1.00 0.00 N ATOM 90 CA TRP A 8 -1.117 -4.319 -2.197 1.00 0.00 C ATOM 91 C TRP A 8 -0.304 -3.056 -1.913 1.00 0.00 C ATOM 92 O TRP A 8 0.894 -3.109 -1.736 1.00 0.00 O ATOM 93 CB TRP A 8 -1.867 -4.189 -3.524 1.00 0.00 C ATOM 94 CG TRP A 8 -0.935 -3.676 -4.575 1.00 0.00 C ATOM 95 CD1 TRP A 8 -0.089 -4.438 -5.305 1.00 0.00 C ATOM 96 CD2 TRP A 8 -0.742 -2.304 -5.025 1.00 0.00 C ATOM 97 NE1 TRP A 8 0.611 -3.622 -6.174 1.00 0.00 N ATOM 98 CE2 TRP A 8 0.244 -2.297 -6.040 1.00 0.00 C ATOM 99 CE3 TRP A 8 -1.321 -1.076 -4.654 1.00 0.00 C ATOM 100 CZ2 TRP A 8 0.641 -1.115 -6.665 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -0.924 0.115 -5.282 1.00 0.00 C ATOM 102 CH2 TRP A 8 0.054 0.096 -6.285 1.00 0.00 C ATOM 0 H TRP A 8 -3.124 -4.596 -1.525 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.421 -5.158 -2.210 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.271 -5.157 -3.822 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.713 -3.511 -3.411 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.022 -5.509 -5.222 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.313 -3.957 -6.834 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.075 -1.050 -3.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.396 -1.135 -7.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.375 1.052 -4.990 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.354 1.016 -6.764 1.00 0.00 H new ATOM 113 N CYS A 9 -0.950 -1.922 -1.854 1.00 0.00 N ATOM 114 CA CYS A 9 -0.206 -0.663 -1.566 1.00 0.00 C ATOM 115 C CYS A 9 0.773 -0.908 -0.418 1.00 0.00 C ATOM 116 O CYS A 9 1.928 -0.536 -0.478 1.00 0.00 O ATOM 117 CB CYS A 9 -1.279 0.343 -1.148 1.00 0.00 C ATOM 118 SG CYS A 9 -0.536 1.984 -0.965 1.00 0.00 S ATOM 0 H CYS A 9 -1.955 -1.814 -1.992 1.00 0.00 H new ATOM 0 HA CYS A 9 0.370 -0.306 -2.420 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.073 0.374 -1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.736 0.033 -0.208 1.00 0.00 H new ATOM 123 N ARG A 10 0.312 -1.541 0.623 1.00 0.00 N ATOM 124 CA ARG A 10 1.198 -1.827 1.782 1.00 0.00 C ATOM 125 C ARG A 10 2.346 -2.750 1.359 1.00 0.00 C ATOM 126 O ARG A 10 3.453 -2.641 1.848 1.00 0.00 O ATOM 127 CB ARG A 10 0.289 -2.531 2.788 1.00 0.00 C ATOM 128 CG ARG A 10 -0.812 -1.571 3.246 1.00 0.00 C ATOM 129 CD ARG A 10 -2.147 -2.318 3.303 1.00 0.00 C ATOM 130 NE ARG A 10 -2.963 -1.576 4.303 1.00 0.00 N ATOM 131 CZ ARG A 10 -2.613 -1.569 5.561 1.00 0.00 C ATOM 132 NH1 ARG A 10 -1.545 -2.211 5.949 1.00 0.00 N ATOM 133 NH2 ARG A 10 -3.333 -0.916 6.432 1.00 0.00 N ATOM 0 H ARG A 10 -0.647 -1.874 0.721 1.00 0.00 H new ATOM 0 HA ARG A 10 1.655 -0.927 2.193 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.154 -3.418 2.335 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.871 -2.868 3.646 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.569 -1.163 4.227 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.884 -0.728 2.559 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.634 -2.331 2.328 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.005 -3.357 3.602 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.798 -1.072 4.005 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.981 -2.720 5.269 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.274 -2.203 6.932 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.167 -0.413 6.129 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.062 -0.909 7.415 1.00 0.00 H new ATOM 147 N ASP A 11 2.092 -3.662 0.456 1.00 0.00 N ATOM 148 CA ASP A 11 3.173 -4.592 0.012 1.00 0.00 C ATOM 149 C ASP A 11 3.766 -4.136 -1.325 1.00 0.00 C ATOM 150 O ASP A 11 4.632 -4.782 -1.880 1.00 0.00 O ATOM 151 CB ASP A 11 2.487 -5.950 -0.143 1.00 0.00 C ATOM 152 CG ASP A 11 3.505 -7.067 0.096 1.00 0.00 C ATOM 153 OD1 ASP A 11 4.687 -6.808 -0.058 1.00 0.00 O ATOM 154 OD2 ASP A 11 3.084 -8.164 0.427 1.00 0.00 O ATOM 0 H ASP A 11 1.186 -3.803 0.008 1.00 0.00 H new ATOM 0 HA ASP A 11 3.998 -4.626 0.723 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.664 -6.036 0.566 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.059 -6.041 -1.141 1.00 0.00 H new ATOM 159 N HIS A 12 3.309 -3.031 -1.850 1.00 0.00 N ATOM 160 CA HIS A 12 3.854 -2.546 -3.151 1.00 0.00 C ATOM 161 C HIS A 12 4.158 -1.048 -3.072 1.00 0.00 C ATOM 162 O HIS A 12 3.935 -0.309 -4.009 1.00 0.00 O ATOM 163 CB HIS A 12 2.749 -2.813 -4.174 1.00 0.00 C ATOM 164 CG HIS A 12 2.932 -4.185 -4.765 1.00 0.00 C ATOM 165 ND1 HIS A 12 3.457 -4.381 -6.034 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.661 -5.437 -4.275 1.00 0.00 C ATOM 167 CE1 HIS A 12 3.485 -5.707 -6.260 1.00 0.00 C ATOM 168 NE2 HIS A 12 3.011 -6.397 -5.221 1.00 0.00 N ATOM 0 H HIS A 12 2.584 -2.445 -1.436 1.00 0.00 H new ATOM 0 HA HIS A 12 4.784 -3.047 -3.418 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.772 -2.738 -3.697 1.00 0.00 H new ATOM 0 HB3 HIS A 12 2.778 -2.060 -4.961 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.240 -5.647 -3.303 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.847 -6.158 -7.172 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.924 -7.410 -5.138 1.00 0.00 H new ATOM 176 N SER A 13 4.666 -0.595 -1.959 1.00 0.00 N ATOM 177 CA SER A 13 4.984 0.855 -1.823 1.00 0.00 C ATOM 178 C SER A 13 5.764 1.107 -0.532 1.00 0.00 C ATOM 179 O SER A 13 6.058 0.196 0.216 1.00 0.00 O ATOM 180 CB SER A 13 3.627 1.556 -1.766 1.00 0.00 C ATOM 181 OG SER A 13 3.307 1.851 -0.413 1.00 0.00 O ATOM 0 H SER A 13 4.874 -1.165 -1.139 1.00 0.00 H new ATOM 0 HA SER A 13 5.599 1.219 -2.646 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.654 2.474 -2.354 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.858 0.920 -2.203 1.00 0.00 H new ATOM 0 HG SER A 13 2.763 1.126 -0.040 1.00 0.00 H new ATOM 187 N ARG A 14 6.087 2.339 -0.262 1.00 0.00 N ATOM 188 CA ARG A 14 6.833 2.657 0.988 1.00 0.00 C ATOM 189 C ARG A 14 6.070 3.716 1.784 1.00 0.00 C ATOM 190 O ARG A 14 6.573 4.274 2.740 1.00 0.00 O ATOM 191 CB ARG A 14 8.190 3.194 0.532 1.00 0.00 C ATOM 192 CG ARG A 14 7.992 4.365 -0.433 1.00 0.00 C ATOM 193 CD ARG A 14 8.696 4.053 -1.755 1.00 0.00 C ATOM 194 NE ARG A 14 10.130 3.884 -1.392 1.00 0.00 N ATOM 195 CZ ARG A 14 10.872 4.930 -1.143 1.00 0.00 C ATOM 196 NH1 ARG A 14 10.364 6.130 -1.230 1.00 0.00 N ATOM 197 NH2 ARG A 14 12.124 4.777 -0.808 1.00 0.00 N ATOM 0 H ARG A 14 5.867 3.141 -0.852 1.00 0.00 H new ATOM 0 HA ARG A 14 6.951 1.787 1.634 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.771 3.518 1.396 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.758 2.402 0.044 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.929 4.534 -0.605 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.395 5.281 -0.000 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.295 3.149 -2.213 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.563 4.861 -2.474 1.00 0.00 H new ATOM 0 HE ARG A 14 10.534 2.949 -1.338 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.386 6.252 -1.493 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.945 6.945 -1.035 1.00 0.00 H new ATOM 0 HH21 ARG A 14 12.523 3.841 -0.741 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.703 5.594 -0.614 1.00 0.00 H new ATOM 211 N CYS A 15 4.854 3.991 1.398 1.00 0.00 N ATOM 212 CA CYS A 15 4.049 5.008 2.132 1.00 0.00 C ATOM 213 C CYS A 15 3.538 4.417 3.448 1.00 0.00 C ATOM 214 O CYS A 15 3.309 5.121 4.411 1.00 0.00 O ATOM 215 CB CYS A 15 2.878 5.331 1.205 1.00 0.00 C ATOM 216 SG CYS A 15 3.401 6.524 -0.051 1.00 0.00 S ATOM 0 H CYS A 15 4.383 3.555 0.605 1.00 0.00 H new ATOM 0 HA CYS A 15 4.630 5.897 2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.519 4.420 0.727 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.047 5.737 1.782 1.00 0.00 H new ATOM 221 N CYS A 16 3.356 3.125 3.493 1.00 0.00 N ATOM 222 CA CYS A 16 2.857 2.484 4.743 1.00 0.00 C ATOM 223 C CYS A 16 4.034 2.042 5.617 1.00 0.00 C ATOM 224 O CYS A 16 4.154 0.883 5.961 1.00 0.00 O ATOM 225 CB CYS A 16 2.053 1.272 4.275 1.00 0.00 C ATOM 226 SG CYS A 16 0.320 1.480 4.753 1.00 0.00 S ATOM 0 H CYS A 16 3.531 2.486 2.718 1.00 0.00 H new ATOM 0 HA CYS A 16 2.254 3.165 5.343 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.133 1.164 3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.457 0.361 4.717 1.00 0.00 H new HETATM 231 N NH2 A 17 4.914 2.927 5.994 1.00 0.00 N TER 234 NH2 A 17