USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=6 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 12 GLN : amide:sc= 0 X(o=-0.00078,f=0) USER MOD Set 1.2: A 13 MET CE :methyl -140:sc=-0.00078 (180deg=0) USER MOD Set 2.1: A 3 CYS SG : rot -146:sc= 2.46 USER MOD Set 2.2: A 6 CYS SG : rot -124:sc= 1.97 USER MOD Set 2.3: A 8 LYS NZ :NH3+ -135:sc= 0.134 (180deg=0) USER MOD Set 2.4: A 11 HIS : no HD1:sc= -1.32 K(o=5.5,f=-8.8!) USER MOD Set 2.5: A 16 CYS SG : rot 126:sc= 2.25! USER MOD Single : A 5 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.252) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N GLY A 2 3.715 -7.765 -11.800 1.00 0.00 N ATOM 26 CA GLY A 2 2.731 -7.527 -10.733 1.00 0.00 C ATOM 27 C GLY A 2 3.235 -6.638 -9.590 1.00 0.00 C ATOM 28 O GLY A 2 4.266 -5.979 -9.738 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.844 -7.068 -11.170 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.422 -8.487 -10.320 1.00 0.00 H new ATOM 32 N CYS A 3 2.513 -6.638 -8.458 1.00 0.00 N ATOM 33 CA CYS A 3 2.904 -5.987 -7.206 1.00 0.00 C ATOM 34 C CYS A 3 4.222 -6.554 -6.667 1.00 0.00 C ATOM 35 O CYS A 3 4.422 -7.765 -6.527 1.00 0.00 O ATOM 36 CB CYS A 3 1.717 -6.065 -6.227 1.00 0.00 C ATOM 37 SG CYS A 3 1.994 -5.294 -4.612 1.00 0.00 S ATOM 0 H CYS A 3 1.611 -7.109 -8.391 1.00 0.00 H new ATOM 0 HA CYS A 3 3.121 -4.931 -7.367 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.852 -5.593 -6.693 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.464 -7.114 -6.072 1.00 0.00 H new ATOM 0 HG CYS A 3 1.361 -5.965 -3.696 1.00 0.00 H new ATOM 42 N TRP A 4 5.121 -5.626 -6.358 1.00 0.00 N ATOM 43 CA TRP A 4 6.417 -5.881 -5.734 1.00 0.00 C ATOM 44 C TRP A 4 6.327 -5.809 -4.210 1.00 0.00 C ATOM 45 O TRP A 4 7.263 -6.197 -3.512 1.00 0.00 O ATOM 46 CB TRP A 4 7.417 -4.843 -6.248 1.00 0.00 C ATOM 47 CG TRP A 4 7.472 -4.629 -7.728 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.287 -5.560 -8.690 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.676 -3.373 -8.434 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.408 -4.978 -9.936 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.656 -3.628 -9.838 1.00 0.00 C ATOM 52 CE3 TRP A 4 7.849 -2.037 -8.020 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.844 -2.613 -10.784 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.001 -1.006 -8.962 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.016 -1.294 -10.338 1.00 0.00 C ATOM 0 H TRP A 4 4.962 -4.636 -6.542 1.00 0.00 H new ATOM 0 HA TRP A 4 6.744 -6.887 -5.996 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.187 -3.888 -5.776 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.412 -5.134 -5.910 1.00 0.00 H new ATOM 0 HD1 TRP A 4 7.076 -6.604 -8.511 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.324 -5.484 -10.817 1.00 0.00 H new ATOM 0 HE3 TRP A 4 7.865 -1.803 -6.966 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.856 -2.842 -11.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.107 0.015 -8.627 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.160 -0.498 -11.053 1.00 0.00 H new ATOM 66 N LYS A 5 5.232 -5.243 -3.690 1.00 0.00 N ATOM 67 CA LYS A 5 5.033 -4.966 -2.266 1.00 0.00 C ATOM 68 C LYS A 5 4.520 -6.225 -1.572 1.00 0.00 C ATOM 69 O LYS A 5 5.213 -6.785 -0.721 1.00 0.00 O ATOM 70 CB LYS A 5 4.094 -3.749 -2.093 1.00 0.00 C ATOM 71 CG LYS A 5 4.404 -2.533 -2.999 1.00 0.00 C ATOM 72 CD LYS A 5 5.842 -2.019 -2.868 1.00 0.00 C ATOM 73 CE LYS A 5 6.202 -1.583 -1.443 1.00 0.00 C ATOM 74 NZ LYS A 5 7.335 -2.346 -0.874 1.00 0.00 N ATOM 0 H LYS A 5 4.439 -4.958 -4.265 1.00 0.00 H new ATOM 0 HA LYS A 5 5.977 -4.700 -1.791 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.071 -4.072 -2.285 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.136 -3.425 -1.053 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.219 -2.808 -4.037 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.715 -1.724 -2.756 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.531 -2.802 -3.186 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.982 -1.176 -3.545 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.451 -0.522 -1.446 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.330 -1.705 -0.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.751 -1.813 -0.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.995 -3.267 -0.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.056 -2.496 -1.608 1.00 0.00 H new ATOM 88 N CYS A 6 3.382 -6.732 -2.049 1.00 0.00 N ATOM 89 CA CYS A 6 2.659 -7.871 -1.488 1.00 0.00 C ATOM 90 C CYS A 6 2.675 -9.139 -2.364 1.00 0.00 C ATOM 91 O CYS A 6 2.662 -10.246 -1.817 1.00 0.00 O ATOM 92 CB CYS A 6 1.254 -7.381 -1.120 1.00 0.00 C ATOM 93 SG CYS A 6 0.244 -6.813 -2.538 1.00 0.00 S ATOM 0 H CYS A 6 2.921 -6.343 -2.871 1.00 0.00 H new ATOM 0 HA CYS A 6 3.176 -8.218 -0.593 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.724 -8.188 -0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.345 -6.563 -0.406 1.00 0.00 H new ATOM 0 HG CYS A 6 -0.161 -5.597 -2.323 1.00 0.00 H new ATOM 98 N GLY A 7 2.782 -8.991 -3.690 1.00 0.00 N ATOM 99 CA GLY A 7 2.831 -10.106 -4.650 1.00 0.00 C ATOM 100 C GLY A 7 1.538 -10.347 -5.441 1.00 0.00 C ATOM 101 O GLY A 7 1.371 -11.420 -6.021 1.00 0.00 O ATOM 0 H GLY A 7 2.838 -8.076 -4.137 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.640 -9.921 -5.356 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.082 -11.019 -4.109 1.00 0.00 H new ATOM 105 N LYS A 8 0.623 -9.373 -5.462 1.00 0.00 N ATOM 106 CA LYS A 8 -0.658 -9.347 -6.197 1.00 0.00 C ATOM 107 C LYS A 8 -0.544 -8.676 -7.553 1.00 0.00 C ATOM 108 O LYS A 8 -0.435 -7.463 -7.701 1.00 0.00 O ATOM 109 CB LYS A 8 -1.682 -8.629 -5.307 1.00 0.00 C ATOM 110 CG LYS A 8 -2.151 -9.500 -4.126 1.00 0.00 C ATOM 111 CD LYS A 8 -3.046 -8.679 -3.191 1.00 0.00 C ATOM 112 CE LYS A 8 -3.271 -9.286 -1.800 1.00 0.00 C ATOM 113 NZ LYS A 8 -2.382 -8.647 -0.796 1.00 0.00 N ATOM 0 H LYS A 8 0.763 -8.515 -4.928 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.973 -10.369 -6.407 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.243 -7.708 -4.923 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.545 -8.344 -5.909 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.698 -10.367 -4.497 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.288 -9.878 -3.577 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.606 -7.689 -3.071 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.015 -8.541 -3.671 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.312 -9.156 -1.506 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.080 -10.359 -1.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.953 -9.380 -0.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.632 -8.116 -1.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.938 -7.997 -0.204 1.00 0.00 H new ATOM 127 N GLU A 9 -0.615 -9.498 -8.584 1.00 0.00 N ATOM 128 CA GLU A 9 -0.530 -9.085 -9.980 1.00 0.00 C ATOM 129 C GLU A 9 -1.607 -8.142 -10.474 1.00 0.00 C ATOM 130 O GLU A 9 -1.405 -7.434 -11.466 1.00 0.00 O ATOM 131 CB GLU A 9 -0.518 -10.346 -10.828 1.00 0.00 C ATOM 132 CG GLU A 9 0.857 -11.031 -10.777 1.00 0.00 C ATOM 133 CD GLU A 9 0.915 -12.355 -11.540 1.00 0.00 C ATOM 134 OE1 GLU A 9 0.548 -12.407 -12.743 1.00 0.00 O ATOM 135 OE2 GLU A 9 1.430 -13.349 -10.975 1.00 0.00 O ATOM 0 H GLU A 9 -0.737 -10.505 -8.473 1.00 0.00 H new ATOM 0 HA GLU A 9 0.384 -8.497 -10.068 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.285 -11.035 -10.473 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.766 -10.097 -11.860 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.606 -10.353 -11.187 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.125 -11.210 -9.736 1.00 0.00 H new ATOM 142 N GLY A 10 -2.695 -8.067 -9.730 1.00 0.00 N ATOM 143 CA GLY A 10 -3.789 -7.184 -10.036 1.00 0.00 C ATOM 144 C GLY A 10 -3.461 -5.681 -9.951 1.00 0.00 C ATOM 145 O GLY A 10 -4.227 -4.858 -10.452 1.00 0.00 O ATOM 0 H GLY A 10 -2.839 -8.626 -8.889 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.144 -7.406 -11.042 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.611 -7.400 -9.353 1.00 0.00 H new ATOM 149 N HIS A 11 -2.330 -5.315 -9.334 1.00 0.00 N ATOM 150 CA HIS A 11 -1.871 -3.935 -9.144 1.00 0.00 C ATOM 151 C HIS A 11 -0.328 -3.825 -9.097 1.00 0.00 C ATOM 152 O HIS A 11 0.371 -4.725 -9.573 1.00 0.00 O ATOM 153 CB HIS A 11 -2.511 -3.398 -7.862 1.00 0.00 C ATOM 154 CG HIS A 11 -2.183 -4.159 -6.606 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.926 -5.119 -5.972 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.151 -3.855 -5.776 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.332 -5.391 -4.803 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.169 -4.718 -4.661 1.00 0.00 N ATOM 0 H HIS A 11 -1.685 -5.999 -8.939 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.179 -3.334 -10.000 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.202 -2.361 -7.729 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.593 -3.394 -7.991 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.427 -3.072 -5.945 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.734 -6.067 -4.063 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.471 -4.812 -3.923 1.00 0.00 H new ATOM 166 N GLN A 12 0.226 -2.727 -8.548 1.00 0.00 N ATOM 167 CA GLN A 12 1.665 -2.586 -8.323 1.00 0.00 C ATOM 168 C GLN A 12 2.070 -1.889 -7.021 1.00 0.00 C ATOM 169 O GLN A 12 2.719 -2.506 -6.185 1.00 0.00 O ATOM 170 CB GLN A 12 2.326 -1.927 -9.529 1.00 0.00 C ATOM 171 CG GLN A 12 3.814 -2.302 -9.567 1.00 0.00 C ATOM 172 CD GLN A 12 4.350 -2.083 -10.971 1.00 0.00 C ATOM 173 OE1 GLN A 12 4.246 -2.973 -11.805 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.853 -0.927 -11.329 1.00 0.00 N ATOM 0 H GLN A 12 -0.317 -1.917 -8.250 1.00 0.00 H new ATOM 0 HA GLN A 12 2.033 -3.605 -8.201 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.835 -2.250 -10.447 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.214 -0.844 -9.472 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.372 -1.696 -8.853 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.946 -3.343 -9.273 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.945 -0.177 -10.644 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.152 -0.777 -12.293 1.00 0.00 H new ATOM 183 N MET A 13 1.720 -0.612 -6.840 1.00 0.00 N ATOM 184 CA MET A 13 2.033 0.150 -5.620 1.00 0.00 C ATOM 185 C MET A 13 0.897 1.100 -5.259 1.00 0.00 C ATOM 186 O MET A 13 0.426 1.064 -4.132 1.00 0.00 O ATOM 187 CB MET A 13 3.326 0.970 -5.780 1.00 0.00 C ATOM 188 CG MET A 13 4.565 0.174 -6.199 1.00 0.00 C ATOM 189 SD MET A 13 5.939 1.239 -6.706 1.00 0.00 S ATOM 190 CE MET A 13 5.462 1.625 -8.408 1.00 0.00 C ATOM 0 H MET A 13 1.209 -0.072 -7.538 1.00 0.00 H new ATOM 0 HA MET A 13 2.168 -0.581 -4.823 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.151 1.751 -6.520 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.539 1.468 -4.834 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.885 -0.456 -5.369 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.304 -0.492 -7.022 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.346 1.612 -9.045 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.748 0.882 -8.763 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.005 2.614 -8.442 1.00 0.00 H new ATOM 200 N LYS A 14 0.416 1.899 -6.221 1.00 0.00 N ATOM 201 CA LYS A 14 -0.742 2.812 -6.122 1.00 0.00 C ATOM 202 C LYS A 14 -1.882 2.271 -5.260 1.00 0.00 C ATOM 203 O LYS A 14 -2.436 2.949 -4.406 1.00 0.00 O ATOM 204 CB LYS A 14 -1.382 2.963 -7.535 1.00 0.00 C ATOM 205 CG LYS A 14 -2.013 4.339 -7.793 1.00 0.00 C ATOM 206 CD LYS A 14 -3.021 4.267 -8.951 1.00 0.00 C ATOM 207 CE LYS A 14 -3.851 5.552 -9.053 1.00 0.00 C ATOM 208 NZ LYS A 14 -4.988 5.375 -9.987 1.00 0.00 N ATOM 0 H LYS A 14 0.847 1.931 -7.145 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.349 3.733 -5.691 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.618 2.778 -8.290 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.146 2.196 -7.660 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.513 4.690 -6.890 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.233 5.064 -8.028 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.489 4.100 -9.888 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.684 3.415 -8.805 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.225 5.827 -8.067 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.219 6.372 -9.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.535 6.258 -10.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.627 5.135 -10.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.601 4.608 -9.646 1.00 0.00 H new ATOM 222 N ASP A 15 -2.200 1.033 -5.596 1.00 0.00 N ATOM 223 CA ASP A 15 -3.439 0.311 -5.371 1.00 0.00 C ATOM 224 C ASP A 15 -3.187 -0.859 -4.412 1.00 0.00 C ATOM 225 O ASP A 15 -4.104 -1.594 -4.028 1.00 0.00 O ATOM 226 CB ASP A 15 -3.826 -0.202 -6.759 1.00 0.00 C ATOM 227 CG ASP A 15 -5.312 -0.250 -7.150 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.209 -0.663 -6.375 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.602 -0.025 -8.350 1.00 0.00 O ATOM 0 H ASP A 15 -1.523 0.447 -6.085 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.221 0.925 -4.924 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.313 0.418 -7.494 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.427 -1.211 -6.860 1.00 0.00 H new ATOM 234 N CYS A 16 -1.912 -1.062 -4.062 1.00 0.00 N ATOM 235 CA CYS A 16 -1.537 -1.942 -2.994 1.00 0.00 C ATOM 236 C CYS A 16 -1.975 -1.277 -1.677 1.00 0.00 C ATOM 237 O CYS A 16 -1.919 -0.060 -1.523 1.00 0.00 O ATOM 238 CB CYS A 16 -0.030 -2.217 -3.075 1.00 0.00 C ATOM 239 SG CYS A 16 0.293 -3.714 -2.120 1.00 0.00 S ATOM 0 H CYS A 16 -1.123 -0.611 -4.524 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.026 -2.914 -3.059 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.282 -2.347 -4.111 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.536 -1.376 -2.675 1.00 0.00 H new ATOM 0 HG CYS A 16 0.927 -4.573 -2.861 1.00 0.00 H new