USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=4 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+ -154:sc= 0.221 (180deg=0.0951) USER MOD Single : A 3 ASN : amide:sc= -3.16! C(o=-3.2!,f=-9.5!) USER MOD Single : A 5 SER OG : rot 180:sc= 0.158 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= -7.39! C(o=-7.4!,f=-5.1!) USER MOD Single : A 13 SER OG : rot 173:sc= 0.604 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.907 7.993 -2.766 1.00 0.00 N ATOM 2 CA CYS A 1 1.971 6.554 -3.152 1.00 0.00 C ATOM 3 C CYS A 1 0.560 5.996 -3.350 1.00 0.00 C ATOM 4 O CYS A 1 -0.421 6.699 -3.204 1.00 0.00 O ATOM 5 CB CYS A 1 2.663 5.858 -1.978 1.00 0.00 C ATOM 6 SG CYS A 1 1.562 5.862 -0.541 1.00 0.00 S ATOM 0 H1 CYS A 1 2.786 8.469 -3.053 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.098 8.444 -3.240 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.792 8.071 -1.735 1.00 0.00 H new ATOM 0 HA CYS A 1 2.507 6.402 -4.089 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.921 4.834 -2.249 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.595 6.369 -1.737 1.00 0.00 H new ATOM 11 N CYS A 2 0.449 4.739 -3.681 1.00 0.00 N ATOM 12 CA CYS A 2 -0.903 4.141 -3.888 1.00 0.00 C ATOM 13 C CYS A 2 -1.771 4.354 -2.642 1.00 0.00 C ATOM 14 O CYS A 2 -1.468 5.170 -1.795 1.00 0.00 O ATOM 15 CB CYS A 2 -0.650 2.650 -4.119 1.00 0.00 C ATOM 16 SG CYS A 2 0.469 2.017 -2.845 1.00 0.00 S ATOM 0 H CYS A 2 1.233 4.101 -3.817 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.432 4.596 -4.726 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.592 2.103 -4.093 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.217 2.493 -5.107 1.00 0.00 H new ATOM 21 N ASN A 3 -2.850 3.630 -2.526 1.00 0.00 N ATOM 22 CA ASN A 3 -3.732 3.799 -1.335 1.00 0.00 C ATOM 23 C ASN A 3 -3.426 2.727 -0.285 1.00 0.00 C ATOM 24 O ASN A 3 -3.487 1.544 -0.555 1.00 0.00 O ATOM 25 CB ASN A 3 -5.158 3.642 -1.872 1.00 0.00 C ATOM 26 CG ASN A 3 -5.459 2.160 -2.117 1.00 0.00 C ATOM 27 OD1 ASN A 3 -4.634 1.438 -2.640 1.00 0.00 O ATOM 28 ND2 ASN A 3 -6.616 1.676 -1.757 1.00 0.00 N ATOM 0 H ASN A 3 -3.159 2.931 -3.201 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.585 4.763 -0.847 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.872 4.055 -1.160 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.271 4.204 -2.799 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.828 0.691 -1.915 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.308 2.283 -1.318 1.00 0.00 H new ATOM 35 N CYS A 4 -3.096 3.134 0.910 1.00 0.00 N ATOM 36 CA CYS A 4 -2.787 2.141 1.979 1.00 0.00 C ATOM 37 C CYS A 4 -4.006 1.253 2.239 1.00 0.00 C ATOM 38 O CYS A 4 -3.883 0.121 2.663 1.00 0.00 O ATOM 39 CB CYS A 4 -2.465 2.983 3.214 1.00 0.00 C ATOM 40 SG CYS A 4 -0.698 3.373 3.237 1.00 0.00 S ATOM 0 H CYS A 4 -3.027 4.112 1.193 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.963 1.480 1.708 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.051 3.902 3.203 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.740 2.441 4.119 1.00 0.00 H new ATOM 45 N SER A 5 -5.182 1.759 1.986 1.00 0.00 N ATOM 46 CA SER A 5 -6.410 0.946 2.218 1.00 0.00 C ATOM 47 C SER A 5 -6.240 -0.454 1.622 1.00 0.00 C ATOM 48 O SER A 5 -6.738 -1.429 2.150 1.00 0.00 O ATOM 49 CB SER A 5 -7.525 1.702 1.496 1.00 0.00 C ATOM 50 OG SER A 5 -7.151 3.066 1.353 1.00 0.00 O ATOM 0 H SER A 5 -5.346 2.700 1.629 1.00 0.00 H new ATOM 0 HA SER A 5 -6.624 0.815 3.279 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.706 1.258 0.517 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.456 1.625 2.058 1.00 0.00 H new ATOM 0 HG SER A 5 -7.863 3.554 0.889 1.00 0.00 H new ATOM 56 N SER A 6 -5.541 -0.562 0.526 1.00 0.00 N ATOM 57 CA SER A 6 -5.342 -1.899 -0.100 1.00 0.00 C ATOM 58 C SER A 6 -4.015 -2.505 0.359 1.00 0.00 C ATOM 59 O SER A 6 -2.958 -1.949 0.143 1.00 0.00 O ATOM 60 CB SER A 6 -5.315 -1.635 -1.603 1.00 0.00 C ATOM 61 OG SER A 6 -6.375 -2.349 -2.224 1.00 0.00 O ATOM 0 H SER A 6 -5.099 0.217 0.037 1.00 0.00 H new ATOM 0 HA SER A 6 -6.127 -2.603 0.176 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.417 -0.567 -1.798 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.358 -1.946 -2.021 1.00 0.00 H new ATOM 0 HG SER A 6 -6.362 -2.180 -3.189 1.00 0.00 H new ATOM 67 N LYS A 7 -4.065 -3.646 0.988 1.00 0.00 N ATOM 68 CA LYS A 7 -2.805 -4.290 1.458 1.00 0.00 C ATOM 69 C LYS A 7 -1.756 -4.254 0.345 1.00 0.00 C ATOM 70 O LYS A 7 -0.607 -3.935 0.576 1.00 0.00 O ATOM 71 CB LYS A 7 -3.196 -5.732 1.784 1.00 0.00 C ATOM 72 CG LYS A 7 -3.462 -5.861 3.283 1.00 0.00 C ATOM 73 CD LYS A 7 -4.666 -5.000 3.666 1.00 0.00 C ATOM 74 CE LYS A 7 -4.678 -4.784 5.181 1.00 0.00 C ATOM 75 NZ LYS A 7 -5.797 -5.629 5.682 1.00 0.00 N ATOM 0 H LYS A 7 -4.921 -4.160 1.197 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.373 -3.783 2.321 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.085 -6.015 1.220 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.399 -6.413 1.485 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.651 -6.903 3.541 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.584 -5.547 3.847 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.619 -4.040 3.152 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.589 -5.486 3.350 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.729 -5.079 5.629 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.835 -3.734 5.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.868 -5.534 6.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.688 -5.321 5.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.617 -6.624 5.438 1.00 0.00 H new ATOM 89 N TRP A 8 -2.142 -4.569 -0.863 1.00 0.00 N ATOM 90 CA TRP A 8 -1.158 -4.538 -1.982 1.00 0.00 C ATOM 91 C TRP A 8 -0.372 -3.231 -1.919 1.00 0.00 C ATOM 92 O TRP A 8 0.843 -3.225 -1.875 1.00 0.00 O ATOM 93 CB TRP A 8 -1.991 -4.606 -3.262 1.00 0.00 C ATOM 94 CG TRP A 8 -1.133 -4.236 -4.429 1.00 0.00 C ATOM 95 CD1 TRP A 8 -0.386 -5.103 -5.150 1.00 0.00 C ATOM 96 CD2 TRP A 8 -0.917 -2.921 -5.019 1.00 0.00 C ATOM 97 NE1 TRP A 8 0.276 -4.404 -6.144 1.00 0.00 N ATOM 98 CE2 TRP A 8 -0.020 -3.056 -6.105 1.00 0.00 C ATOM 99 CE3 TRP A 8 -1.408 -1.637 -4.720 1.00 0.00 C ATOM 100 CZ2 TRP A 8 0.376 -1.957 -6.867 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -1.011 -0.528 -5.485 1.00 0.00 C ATOM 102 CH2 TRP A 8 -0.120 -0.688 -6.557 1.00 0.00 C ATOM 0 H TRP A 8 -3.090 -4.844 -1.121 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.442 -5.359 -1.935 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.393 -5.610 -3.395 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.842 -3.929 -3.192 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.317 -6.167 -4.978 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.906 -4.832 -6.823 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.095 -1.503 -3.897 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.062 -2.086 -7.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.394 0.453 -5.247 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.182 0.168 -7.142 1.00 0.00 H new ATOM 113 N CYS A 9 -1.059 -2.122 -1.899 1.00 0.00 N ATOM 114 CA CYS A 9 -0.356 -0.813 -1.817 1.00 0.00 C ATOM 115 C CYS A 9 0.752 -0.906 -0.770 1.00 0.00 C ATOM 116 O CYS A 9 1.893 -0.575 -1.019 1.00 0.00 O ATOM 117 CB CYS A 9 -1.428 0.179 -1.373 1.00 0.00 C ATOM 118 SG CYS A 9 -0.699 1.828 -1.209 1.00 0.00 S ATOM 0 H CYS A 9 -2.077 -2.067 -1.936 1.00 0.00 H new ATOM 0 HA CYS A 9 0.104 -0.516 -2.760 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.241 0.200 -2.099 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.858 -0.136 -0.422 1.00 0.00 H new ATOM 123 N ARG A 10 0.414 -1.365 0.401 1.00 0.00 N ATOM 124 CA ARG A 10 1.425 -1.497 1.480 1.00 0.00 C ATOM 125 C ARG A 10 2.509 -2.502 1.077 1.00 0.00 C ATOM 126 O ARG A 10 3.633 -2.433 1.535 1.00 0.00 O ATOM 127 CB ARG A 10 0.628 -2.018 2.670 1.00 0.00 C ATOM 128 CG ARG A 10 -0.221 -0.888 3.252 1.00 0.00 C ATOM 129 CD ARG A 10 -0.844 -1.355 4.565 1.00 0.00 C ATOM 130 NE ARG A 10 -2.135 -0.623 4.665 1.00 0.00 N ATOM 131 CZ ARG A 10 -2.730 -0.501 5.821 1.00 0.00 C ATOM 132 NH1 ARG A 10 -2.199 -1.027 6.892 1.00 0.00 N ATOM 133 NH2 ARG A 10 -3.860 0.148 5.908 1.00 0.00 N ATOM 0 H ARG A 10 -0.529 -1.657 0.657 1.00 0.00 H new ATOM 0 HA ARG A 10 1.937 -0.559 1.696 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.012 -2.844 2.359 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.304 -2.408 3.431 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.394 -0.004 3.421 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.001 -0.602 2.546 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.002 -2.434 4.565 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.196 -1.128 5.411 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.556 -0.216 3.830 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.317 -1.535 6.827 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.666 -0.930 7.793 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.277 0.559 5.073 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.325 0.243 6.811 1.00 0.00 H new ATOM 147 N ASP A 11 2.179 -3.439 0.230 1.00 0.00 N ATOM 148 CA ASP A 11 3.189 -4.453 -0.192 1.00 0.00 C ATOM 149 C ASP A 11 3.951 -3.974 -1.432 1.00 0.00 C ATOM 150 O ASP A 11 5.105 -4.303 -1.627 1.00 0.00 O ATOM 151 CB ASP A 11 2.377 -5.708 -0.518 1.00 0.00 C ATOM 152 CG ASP A 11 2.592 -6.755 0.577 1.00 0.00 C ATOM 153 OD1 ASP A 11 3.677 -7.308 0.636 1.00 0.00 O ATOM 154 OD2 ASP A 11 1.666 -6.988 1.335 1.00 0.00 O ATOM 0 H ASP A 11 1.255 -3.547 -0.188 1.00 0.00 H new ATOM 0 HA ASP A 11 3.934 -4.633 0.583 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.319 -5.459 -0.595 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.681 -6.110 -1.485 1.00 0.00 H new ATOM 159 N HIS A 12 3.319 -3.205 -2.276 1.00 0.00 N ATOM 160 CA HIS A 12 4.017 -2.718 -3.502 1.00 0.00 C ATOM 161 C HIS A 12 4.543 -1.294 -3.289 1.00 0.00 C ATOM 162 O HIS A 12 4.961 -0.633 -4.218 1.00 0.00 O ATOM 163 CB HIS A 12 2.954 -2.739 -4.600 1.00 0.00 C ATOM 164 CG HIS A 12 2.969 -4.080 -5.282 1.00 0.00 C ATOM 165 ND1 HIS A 12 3.562 -4.273 -6.520 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.470 -5.305 -4.910 1.00 0.00 C ATOM 167 CE1 HIS A 12 3.406 -5.569 -6.847 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.748 -6.243 -5.900 1.00 0.00 N ATOM 0 H HIS A 12 2.353 -2.893 -2.171 1.00 0.00 H new ATOM 0 HA HIS A 12 4.878 -3.336 -3.756 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.970 -2.547 -4.173 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.147 -1.948 -5.324 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.943 -5.509 -3.990 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.769 -6.010 -7.764 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.502 -7.233 -5.902 1.00 0.00 H new ATOM 176 N SER A 13 4.529 -0.819 -2.074 1.00 0.00 N ATOM 177 CA SER A 13 5.032 0.559 -1.809 1.00 0.00 C ATOM 178 C SER A 13 5.732 0.615 -0.449 1.00 0.00 C ATOM 179 O SER A 13 5.846 -0.377 0.242 1.00 0.00 O ATOM 180 CB SER A 13 3.784 1.440 -1.807 1.00 0.00 C ATOM 181 OG SER A 13 3.124 1.318 -3.060 1.00 0.00 O ATOM 0 H SER A 13 4.192 -1.324 -1.255 1.00 0.00 H new ATOM 0 HA SER A 13 5.760 0.884 -2.553 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.115 1.142 -1.000 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.058 2.479 -1.627 1.00 0.00 H new ATOM 0 HG SER A 13 2.264 1.787 -3.024 1.00 0.00 H new ATOM 187 N ARG A 14 6.200 1.770 -0.058 1.00 0.00 N ATOM 188 CA ARG A 14 6.889 1.887 1.259 1.00 0.00 C ATOM 189 C ARG A 14 6.464 3.175 1.970 1.00 0.00 C ATOM 190 O ARG A 14 7.123 3.639 2.879 1.00 0.00 O ATOM 191 CB ARG A 14 8.379 1.921 0.930 1.00 0.00 C ATOM 192 CG ARG A 14 8.698 3.164 0.101 1.00 0.00 C ATOM 193 CD ARG A 14 10.134 3.066 -0.407 1.00 0.00 C ATOM 194 NE ARG A 14 10.010 2.841 -1.874 1.00 0.00 N ATOM 195 CZ ARG A 14 11.050 2.986 -2.651 1.00 0.00 C ATOM 196 NH1 ARG A 14 12.205 3.329 -2.146 1.00 0.00 N ATOM 197 NH2 ARG A 14 10.935 2.788 -3.936 1.00 0.00 N ATOM 0 H ARG A 14 6.135 2.636 -0.593 1.00 0.00 H new ATOM 0 HA ARG A 14 6.640 1.062 1.926 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.964 1.926 1.850 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.660 1.023 0.379 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.006 3.245 -0.738 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.573 4.062 0.706 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.691 3.978 -0.193 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.668 2.246 0.074 1.00 0.00 H new ATOM 0 HE ARG A 14 9.110 2.573 -2.273 1.00 0.00 H new ATOM 0 HH11 ARG A 14 12.297 3.484 -1.142 1.00 0.00 H new ATOM 0 HH12 ARG A 14 13.015 3.441 -2.756 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.034 2.520 -4.332 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.746 2.901 -4.544 1.00 0.00 H new ATOM 211 N CYS A 15 5.366 3.754 1.565 1.00 0.00 N ATOM 212 CA CYS A 15 4.900 5.008 2.220 1.00 0.00 C ATOM 213 C CYS A 15 4.049 4.680 3.449 1.00 0.00 C ATOM 214 O CYS A 15 3.934 5.471 4.365 1.00 0.00 O ATOM 215 CB CYS A 15 4.062 5.718 1.157 1.00 0.00 C ATOM 216 SG CYS A 15 2.548 4.774 0.847 1.00 0.00 S ATOM 0 H CYS A 15 4.772 3.412 0.809 1.00 0.00 H new ATOM 0 HA CYS A 15 5.728 5.627 2.567 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.813 6.726 1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.635 5.819 0.235 1.00 0.00 H new ATOM 221 N CYS A 16 3.451 3.520 3.478 1.00 0.00 N ATOM 222 CA CYS A 16 2.607 3.143 4.649 1.00 0.00 C ATOM 223 C CYS A 16 3.493 2.763 5.838 1.00 0.00 C ATOM 224 O CYS A 16 4.591 3.263 5.983 1.00 0.00 O ATOM 225 CB CYS A 16 1.792 1.938 4.178 1.00 0.00 C ATOM 226 SG CYS A 16 0.060 2.156 4.659 1.00 0.00 S ATOM 0 H CYS A 16 3.510 2.817 2.742 1.00 0.00 H new ATOM 0 HA CYS A 16 1.968 3.962 4.979 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.870 1.833 3.096 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.190 1.023 4.616 1.00 0.00 H new HETATM 231 N NH2 A 17 3.058 1.891 6.705 1.00 0.00 N TER 234 NH2 A 17