USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 104 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 Set 1.1: A 3 CYS SG : rot -148:sc= 2.04 USER MOD Set 1.2: A 6 CYS SG : rot -110:sc= 1.31 USER MOD Set 1.3: A 11 HIS : no HD1:sc= -0.278 K(o=5.5,f=-8.4!) USER MOD Set 1.4: A 16 CYS SG : rot 142:sc= 2.41 USER MOD Single : A 5 LYS NZ :NH3+ 164:sc=-0.000618 (180deg=-0.079) USER MOD Single : A 8 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0799) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 13 MET CE :methyl -153:sc= 0 (180deg=-0.0238) USER MOD Single : A 14 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.128) USER MOD ----------------------------------------------------------------- ATOM 25 N GLY A 2 3.663 -7.821 -11.929 1.00 0.00 N ATOM 26 CA GLY A 2 2.685 -7.790 -10.820 1.00 0.00 C ATOM 27 C GLY A 2 3.118 -6.877 -9.658 1.00 0.00 C ATOM 28 O GLY A 2 4.154 -6.220 -9.762 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.722 -7.450 -11.202 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.539 -8.803 -10.444 1.00 0.00 H new ATOM 32 N CYS A 3 2.366 -6.831 -8.548 1.00 0.00 N ATOM 33 CA CYS A 3 2.732 -6.076 -7.343 1.00 0.00 C ATOM 34 C CYS A 3 4.067 -6.542 -6.759 1.00 0.00 C ATOM 35 O CYS A 3 4.366 -7.742 -6.695 1.00 0.00 O ATOM 36 CB CYS A 3 1.577 -6.160 -6.336 1.00 0.00 C ATOM 37 SG CYS A 3 1.861 -5.334 -4.748 1.00 0.00 S ATOM 0 H CYS A 3 1.477 -7.323 -8.462 1.00 0.00 H new ATOM 0 HA CYS A 3 2.887 -5.029 -7.603 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.687 -5.730 -6.795 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.361 -7.211 -6.145 1.00 0.00 H new ATOM 0 HG CYS A 3 1.225 -5.969 -3.809 1.00 0.00 H new ATOM 42 N TRP A 4 4.864 -5.569 -6.326 1.00 0.00 N ATOM 43 CA TRP A 4 6.181 -5.770 -5.721 1.00 0.00 C ATOM 44 C TRP A 4 6.121 -5.752 -4.190 1.00 0.00 C ATOM 45 O TRP A 4 7.064 -6.209 -3.540 1.00 0.00 O ATOM 46 CB TRP A 4 7.148 -4.712 -6.271 1.00 0.00 C ATOM 47 CG TRP A 4 7.222 -4.598 -7.768 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.052 -5.603 -8.658 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.466 -3.406 -8.575 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.152 -5.118 -9.947 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.413 -3.766 -9.955 1.00 0.00 C ATOM 52 CE3 TRP A 4 7.748 -2.058 -8.274 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.615 -2.831 -10.981 1.00 0.00 C ATOM 54 CZ3 TRP A 4 7.955 -1.110 -9.295 1.00 0.00 C ATOM 55 CH2 TRP A 4 7.886 -1.494 -10.647 1.00 0.00 C ATOM 0 H TRP A 4 4.603 -4.585 -6.388 1.00 0.00 H new ATOM 0 HA TRP A 4 6.547 -6.761 -5.990 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.861 -3.741 -5.867 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.147 -4.931 -5.894 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.865 -6.634 -8.398 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.046 -5.688 -10.786 1.00 0.00 H new ATOM 0 HE3 TRP A 4 7.806 -1.746 -7.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.563 -3.136 -12.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.168 -0.083 -9.039 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.041 -0.762 -11.426 1.00 0.00 H new ATOM 66 N LYS A 5 5.015 -5.269 -3.609 1.00 0.00 N ATOM 67 CA LYS A 5 4.828 -5.138 -2.159 1.00 0.00 C ATOM 68 C LYS A 5 4.390 -6.454 -1.540 1.00 0.00 C ATOM 69 O LYS A 5 5.161 -7.101 -0.834 1.00 0.00 O ATOM 70 CB LYS A 5 3.816 -4.015 -1.852 1.00 0.00 C ATOM 71 CG LYS A 5 4.152 -2.658 -2.469 1.00 0.00 C ATOM 72 CD LYS A 5 5.539 -2.154 -2.089 1.00 0.00 C ATOM 73 CE LYS A 5 5.691 -1.879 -0.584 1.00 0.00 C ATOM 74 NZ LYS A 5 6.314 -2.992 0.178 1.00 0.00 N ATOM 0 H LYS A 5 4.208 -4.952 -4.146 1.00 0.00 H new ATOM 0 HA LYS A 5 5.786 -4.871 -1.712 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.833 -4.325 -2.206 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.743 -3.898 -0.771 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.084 -2.733 -3.554 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.407 -1.928 -2.152 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.283 -2.890 -2.394 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.750 -1.239 -2.642 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.292 -0.980 -0.449 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.707 -1.671 -0.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.629 -2.644 1.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.618 -3.753 0.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.132 -3.359 -0.350 1.00 0.00 H new ATOM 88 N CYS A 6 3.167 -6.852 -1.869 1.00 0.00 N ATOM 89 CA CYS A 6 2.480 -8.023 -1.357 1.00 0.00 C ATOM 90 C CYS A 6 2.667 -9.246 -2.274 1.00 0.00 C ATOM 91 O CYS A 6 2.702 -10.384 -1.806 1.00 0.00 O ATOM 92 CB CYS A 6 1.014 -7.609 -1.133 1.00 0.00 C ATOM 93 SG CYS A 6 0.237 -6.947 -2.641 1.00 0.00 S ATOM 0 H CYS A 6 2.599 -6.334 -2.539 1.00 0.00 H new ATOM 0 HA CYS A 6 2.902 -8.356 -0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.446 -8.471 -0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.969 -6.857 -0.345 1.00 0.00 H new ATOM 0 HG CYS A 6 0.029 -5.672 -2.498 1.00 0.00 H new ATOM 98 N GLY A 7 2.860 -9.025 -3.579 1.00 0.00 N ATOM 99 CA GLY A 7 2.987 -10.093 -4.577 1.00 0.00 C ATOM 100 C GLY A 7 1.660 -10.491 -5.232 1.00 0.00 C ATOM 101 O GLY A 7 1.475 -11.654 -5.599 1.00 0.00 O ATOM 0 H GLY A 7 2.933 -8.089 -3.977 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.682 -9.771 -5.353 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.424 -10.971 -4.102 1.00 0.00 H new ATOM 105 N LYS A 8 0.741 -9.530 -5.354 1.00 0.00 N ATOM 106 CA LYS A 8 -0.592 -9.629 -5.967 1.00 0.00 C ATOM 107 C LYS A 8 -0.689 -8.869 -7.271 1.00 0.00 C ATOM 108 O LYS A 8 -0.671 -7.646 -7.319 1.00 0.00 O ATOM 109 CB LYS A 8 -1.597 -9.062 -4.954 1.00 0.00 C ATOM 110 CG LYS A 8 -1.887 -9.988 -3.759 1.00 0.00 C ATOM 111 CD LYS A 8 -2.930 -9.335 -2.842 1.00 0.00 C ATOM 112 CE LYS A 8 -3.133 -10.063 -1.505 1.00 0.00 C ATOM 113 NZ LYS A 8 -2.366 -9.459 -0.391 1.00 0.00 N ATOM 0 H LYS A 8 0.920 -8.590 -5.001 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.801 -10.672 -6.205 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.218 -8.112 -4.578 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.534 -8.850 -5.470 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.252 -10.952 -4.113 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.969 -10.180 -3.204 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.629 -8.307 -2.641 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.884 -9.291 -3.368 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.193 -10.058 -1.253 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.838 -11.106 -1.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.670 -9.882 0.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.351 -9.637 -0.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.537 -8.433 -0.367 1.00 0.00 H new ATOM 127 N GLU A 9 -0.864 -9.611 -8.347 1.00 0.00 N ATOM 128 CA GLU A 9 -1.011 -9.017 -9.661 1.00 0.00 C ATOM 129 C GLU A 9 -2.289 -8.176 -9.808 1.00 0.00 C ATOM 130 O GLU A 9 -3.211 -8.222 -8.985 1.00 0.00 O ATOM 131 CB GLU A 9 -0.971 -10.078 -10.743 1.00 0.00 C ATOM 132 CG GLU A 9 0.079 -11.188 -10.591 1.00 0.00 C ATOM 133 CD GLU A 9 0.114 -12.131 -11.799 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.831 -12.133 -12.625 1.00 0.00 O ATOM 135 OE2 GLU A 9 1.094 -12.911 -11.923 1.00 0.00 O ATOM 0 H GLU A 9 -0.908 -10.630 -8.337 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.164 -8.340 -9.778 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.954 -10.546 -10.795 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.803 -9.581 -11.699 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.063 -10.738 -10.457 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.133 -11.764 -9.690 1.00 0.00 H new ATOM 142 N GLY A 10 -2.318 -7.396 -10.883 1.00 0.00 N ATOM 143 CA GLY A 10 -3.340 -6.410 -11.199 1.00 0.00 C ATOM 144 C GLY A 10 -2.970 -4.994 -10.727 1.00 0.00 C ATOM 145 O GLY A 10 -3.527 -4.010 -11.218 1.00 0.00 O ATOM 0 H GLY A 10 -1.589 -7.439 -11.595 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.505 -6.397 -12.276 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.281 -6.708 -10.736 1.00 0.00 H new ATOM 149 N HIS A 11 -2.013 -4.874 -9.796 1.00 0.00 N ATOM 150 CA HIS A 11 -1.578 -3.617 -9.178 1.00 0.00 C ATOM 151 C HIS A 11 -0.061 -3.541 -8.908 1.00 0.00 C ATOM 152 O HIS A 11 0.689 -4.414 -9.346 1.00 0.00 O ATOM 153 CB HIS A 11 -2.382 -3.399 -7.893 1.00 0.00 C ATOM 154 CG HIS A 11 -2.133 -4.355 -6.753 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.861 -5.456 -6.380 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.262 -4.112 -5.740 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.408 -5.866 -5.182 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.366 -5.113 -4.761 1.00 0.00 N ATOM 0 H HIS A 11 -1.502 -5.682 -9.440 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.773 -2.816 -9.891 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.181 -2.389 -7.536 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.441 -3.443 -8.146 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.587 -3.270 -5.694 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.824 -6.693 -4.626 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.791 -5.242 -3.928 1.00 0.00 H new ATOM 166 N GLN A 12 0.393 -2.486 -8.213 1.00 0.00 N ATOM 167 CA GLN A 12 1.788 -2.253 -7.826 1.00 0.00 C ATOM 168 C GLN A 12 1.946 -1.632 -6.427 1.00 0.00 C ATOM 169 O GLN A 12 2.591 -2.232 -5.575 1.00 0.00 O ATOM 170 CB GLN A 12 2.464 -1.383 -8.892 1.00 0.00 C ATOM 171 CG GLN A 12 4.004 -1.439 -8.802 1.00 0.00 C ATOM 172 CD GLN A 12 4.655 -0.102 -9.151 1.00 0.00 C ATOM 173 OE1 GLN A 12 4.949 0.727 -8.298 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.887 0.178 -10.412 1.00 0.00 N ATOM 0 H GLN A 12 -0.229 -1.744 -7.894 1.00 0.00 H new ATOM 0 HA GLN A 12 2.276 -3.226 -7.766 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.148 -1.713 -9.882 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.133 -0.351 -8.779 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.296 -1.730 -7.793 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.377 -2.209 -9.477 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.649 -0.499 -11.137 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.305 1.073 -10.667 1.00 0.00 H new ATOM 183 N MET A 13 1.379 -0.443 -6.193 1.00 0.00 N ATOM 184 CA MET A 13 1.491 0.334 -4.941 1.00 0.00 C ATOM 185 C MET A 13 0.268 1.243 -4.725 1.00 0.00 C ATOM 186 O MET A 13 -0.327 1.232 -3.651 1.00 0.00 O ATOM 187 CB MET A 13 2.747 1.221 -4.960 1.00 0.00 C ATOM 188 CG MET A 13 4.086 0.485 -5.057 1.00 0.00 C ATOM 189 SD MET A 13 5.517 1.591 -5.175 1.00 0.00 S ATOM 190 CE MET A 13 6.838 0.362 -5.295 1.00 0.00 C ATOM 0 H MET A 13 0.806 0.027 -6.894 1.00 0.00 H new ATOM 0 HA MET A 13 1.552 -0.391 -4.129 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.670 1.907 -5.803 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.753 1.828 -4.054 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.203 -0.155 -4.182 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.069 -0.168 -5.930 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.764 0.784 -4.905 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.568 -0.520 -4.715 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.979 0.080 -6.338 1.00 0.00 H new ATOM 200 N LYS A 14 -0.161 1.971 -5.770 1.00 0.00 N ATOM 201 CA LYS A 14 -1.392 2.798 -5.835 1.00 0.00 C ATOM 202 C LYS A 14 -2.620 2.126 -5.250 1.00 0.00 C ATOM 203 O LYS A 14 -3.520 2.720 -4.666 1.00 0.00 O ATOM 204 CB LYS A 14 -1.792 3.024 -7.305 1.00 0.00 C ATOM 205 CG LYS A 14 -2.609 4.309 -7.515 1.00 0.00 C ATOM 206 CD LYS A 14 -3.967 3.946 -8.135 1.00 0.00 C ATOM 207 CE LYS A 14 -4.818 5.150 -8.529 1.00 0.00 C ATOM 208 NZ LYS A 14 -4.153 5.948 -9.582 1.00 0.00 N ATOM 0 H LYS A 14 0.366 2.004 -6.643 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.138 3.701 -5.279 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.892 3.068 -7.918 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.373 2.170 -7.653 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.755 4.821 -6.564 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.069 4.995 -8.167 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.797 3.331 -9.019 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.526 3.337 -7.425 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.791 4.811 -8.885 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.998 5.774 -7.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.823 6.646 -9.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.332 6.441 -9.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.836 5.318 -10.347 1.00 0.00 H new ATOM 222 N ASP A 15 -2.699 0.864 -5.618 1.00 0.00 N ATOM 223 CA ASP A 15 -3.846 -0.013 -5.521 1.00 0.00 C ATOM 224 C ASP A 15 -3.540 -1.151 -4.525 1.00 0.00 C ATOM 225 O ASP A 15 -4.348 -2.067 -4.342 1.00 0.00 O ATOM 226 CB ASP A 15 -4.102 -0.528 -6.945 1.00 0.00 C ATOM 227 CG ASP A 15 -5.517 -0.313 -7.511 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.412 -1.162 -7.261 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.751 0.682 -8.240 1.00 0.00 O ATOM 0 H ASP A 15 -1.895 0.387 -6.026 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.736 0.491 -5.144 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.390 -0.046 -7.615 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.886 -1.596 -6.965 1.00 0.00 H new ATOM 234 N CYS A 16 -2.346 -1.106 -3.921 1.00 0.00 N ATOM 235 CA CYS A 16 -1.900 -1.991 -2.868 1.00 0.00 C ATOM 236 C CYS A 16 -2.323 -1.415 -1.496 1.00 0.00 C ATOM 237 O CYS A 16 -2.744 -0.260 -1.369 1.00 0.00 O ATOM 238 CB CYS A 16 -0.379 -2.175 -2.998 1.00 0.00 C ATOM 239 SG CYS A 16 0.049 -3.801 -2.343 1.00 0.00 S ATOM 0 H CYS A 16 -1.640 -0.414 -4.174 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.363 -2.974 -2.952 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.074 -2.093 -4.041 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.147 -1.394 -2.449 1.00 0.00 H new ATOM 0 HG CYS A 16 0.981 -4.333 -3.077 1.00 0.00 H new