USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0731) USER MOD Single : A 10 SER OG : rot 92:sc= 0.485 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 10.247 4.430 5.680 1.00 0.00 N ATOM 2 CA GLU A 1 9.310 5.082 4.728 1.00 0.00 C ATOM 3 C GLU A 1 7.865 4.957 5.202 1.00 0.00 C ATOM 4 O GLU A 1 7.463 3.922 5.734 1.00 0.00 O ATOM 5 CB GLU A 1 9.474 4.424 3.357 1.00 0.00 C ATOM 6 CG GLU A 1 8.981 5.285 2.205 1.00 0.00 C ATOM 7 CD GLU A 1 9.717 5.004 0.910 1.00 0.00 C ATOM 8 OE1 GLU A 1 10.959 5.134 0.893 1.00 0.00 O ATOM 9 OE2 GLU A 1 9.052 4.655 -0.087 1.00 0.00 O ATOM 0 H1 GLU A 1 11.222 4.531 5.332 1.00 0.00 H new ATOM 0 H2 GLU A 1 10.164 4.882 6.613 1.00 0.00 H new ATOM 0 H3 GLU A 1 10.012 3.420 5.762 1.00 0.00 H new ATOM 0 HA GLU A 1 9.544 6.145 4.667 1.00 0.00 H new ATOM 0 HB2 GLU A 1 10.527 4.190 3.200 1.00 0.00 H new ATOM 0 HB3 GLU A 1 8.932 3.478 3.350 1.00 0.00 H new ATOM 0 HG2 GLU A 1 7.915 5.112 2.057 1.00 0.00 H new ATOM 0 HG3 GLU A 1 9.100 6.337 2.465 1.00 0.00 H new ATOM 18 N LEU A 2 7.090 6.018 5.006 1.00 0.00 N ATOM 19 CA LEU A 2 5.690 6.028 5.413 1.00 0.00 C ATOM 20 C LEU A 2 4.831 5.246 4.425 1.00 0.00 C ATOM 21 O LEU A 2 3.848 4.610 4.809 1.00 0.00 O ATOM 22 CB LEU A 2 5.179 7.466 5.524 1.00 0.00 C ATOM 23 CG LEU A 2 3.960 7.653 6.429 1.00 0.00 C ATOM 24 CD1 LEU A 2 4.012 9.006 7.121 1.00 0.00 C ATOM 25 CD2 LEU A 2 2.676 7.511 5.627 1.00 0.00 C ATOM 0 H LEU A 2 7.408 6.882 4.568 1.00 0.00 H new ATOM 0 HA LEU A 2 5.618 5.548 6.389 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.988 8.095 5.896 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.929 7.825 4.525 1.00 0.00 H new ATOM 0 HG LEU A 2 3.975 6.876 7.194 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.137 9.121 7.761 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.916 9.070 7.727 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.021 9.798 6.372 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.818 7.647 6.286 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.653 8.266 4.841 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.635 6.518 5.178 1.00 0.00 H new ATOM 37 N LEU A 3 5.208 5.296 3.151 1.00 0.00 N ATOM 38 CA LEU A 3 4.473 4.592 2.105 1.00 0.00 C ATOM 39 C LEU A 3 4.964 3.153 1.946 1.00 0.00 C ATOM 40 O LEU A 3 4.647 2.490 0.958 1.00 0.00 O ATOM 41 CB LEU A 3 4.606 5.335 0.775 1.00 0.00 C ATOM 42 CG LEU A 3 3.592 6.460 0.558 1.00 0.00 C ATOM 43 CD1 LEU A 3 4.115 7.767 1.133 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.278 6.614 -0.923 1.00 0.00 C ATOM 0 H LEU A 3 6.019 5.817 2.818 1.00 0.00 H new ATOM 0 HA LEU A 3 3.424 4.561 2.401 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.610 5.754 0.709 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.507 4.615 -0.037 1.00 0.00 H new ATOM 0 HG LEU A 3 2.671 6.201 1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.381 8.556 0.970 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.290 7.650 2.202 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.050 8.033 0.640 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.555 7.418 -1.060 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.193 6.852 -1.466 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.861 5.682 -1.305 1.00 0.00 H new ATOM 56 N GLU A 4 5.737 2.671 2.917 1.00 0.00 N ATOM 57 CA GLU A 4 6.263 1.312 2.871 1.00 0.00 C ATOM 58 C GLU A 4 5.134 0.292 2.754 1.00 0.00 C ATOM 59 O GLU A 4 5.127 -0.540 1.847 1.00 0.00 O ATOM 60 CB GLU A 4 7.097 1.025 4.121 1.00 0.00 C ATOM 61 CG GLU A 4 7.776 -0.335 4.101 1.00 0.00 C ATOM 62 CD GLU A 4 8.563 -0.612 5.367 1.00 0.00 C ATOM 63 OE1 GLU A 4 8.249 0.003 6.407 1.00 0.00 O ATOM 64 OE2 GLU A 4 9.493 -1.445 5.317 1.00 0.00 O ATOM 0 H GLU A 4 6.012 3.202 3.743 1.00 0.00 H new ATOM 0 HA GLU A 4 6.898 1.225 1.989 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.857 1.799 4.226 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.454 1.088 4.999 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.022 -1.111 3.969 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.445 -0.391 3.242 1.00 0.00 H new ATOM 71 N LEU A 5 4.180 0.364 3.678 1.00 0.00 N ATOM 72 CA LEU A 5 3.044 -0.553 3.676 1.00 0.00 C ATOM 73 C LEU A 5 1.904 -0.036 2.799 1.00 0.00 C ATOM 74 O LEU A 5 0.793 -0.564 2.842 1.00 0.00 O ATOM 75 CB LEU A 5 2.541 -0.775 5.100 1.00 0.00 C ATOM 76 CG LEU A 5 2.216 0.509 5.852 1.00 0.00 C ATOM 77 CD1 LEU A 5 0.723 0.611 6.127 1.00 0.00 C ATOM 78 CD2 LEU A 5 3.009 0.592 7.149 1.00 0.00 C ATOM 0 H LEU A 5 4.171 1.046 4.436 1.00 0.00 H new ATOM 0 HA LEU A 5 3.387 -1.500 3.260 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.648 -1.399 5.065 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.296 -1.329 5.658 1.00 0.00 H new ATOM 0 HG LEU A 5 2.504 1.351 5.223 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.514 1.536 6.665 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.178 0.610 5.183 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.405 -0.239 6.730 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.760 1.517 7.669 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.760 -0.259 7.783 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.076 0.577 6.925 1.00 0.00 H new ATOM 90 N ASP A 6 2.180 0.996 2.005 1.00 0.00 N ATOM 91 CA ASP A 6 1.168 1.572 1.126 1.00 0.00 C ATOM 92 C ASP A 6 1.117 0.847 -0.219 1.00 0.00 C ATOM 93 O ASP A 6 0.409 1.271 -1.133 1.00 0.00 O ATOM 94 CB ASP A 6 1.447 3.059 0.902 1.00 0.00 C ATOM 95 CG ASP A 6 1.033 3.910 2.086 1.00 0.00 C ATOM 96 OD1 ASP A 6 1.261 3.479 3.236 1.00 0.00 O ATOM 97 OD2 ASP A 6 0.480 5.008 1.864 1.00 0.00 O ATOM 0 H ASP A 6 3.093 1.448 1.953 1.00 0.00 H new ATOM 0 HA ASP A 6 0.200 1.453 1.613 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.510 3.201 0.710 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.915 3.396 0.012 1.00 0.00 H new ATOM 102 N LYS A 7 1.866 -0.247 -0.338 1.00 0.00 N ATOM 103 CA LYS A 7 1.894 -1.019 -1.576 1.00 0.00 C ATOM 104 C LYS A 7 0.663 -1.915 -1.702 1.00 0.00 C ATOM 105 O LYS A 7 0.462 -2.566 -2.727 1.00 0.00 O ATOM 106 CB LYS A 7 3.165 -1.868 -1.643 1.00 0.00 C ATOM 107 CG LYS A 7 4.445 -1.050 -1.592 1.00 0.00 C ATOM 108 CD LYS A 7 5.653 -1.923 -1.293 1.00 0.00 C ATOM 109 CE LYS A 7 6.899 -1.406 -1.994 1.00 0.00 C ATOM 110 NZ LYS A 7 7.182 0.014 -1.649 1.00 0.00 N ATOM 0 H LYS A 7 2.459 -0.617 0.405 1.00 0.00 H new ATOM 0 HA LYS A 7 1.887 -0.314 -2.407 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.163 -2.577 -0.815 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.154 -2.453 -2.563 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.590 -0.540 -2.544 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.355 -0.278 -0.828 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.825 -1.952 -0.217 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.452 -2.946 -1.612 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.753 -2.024 -1.718 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.774 -1.499 -3.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.129 0.272 -1.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.472 0.628 -2.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.143 0.135 -0.617 1.00 0.00 H new ATOM 124 N TRP A 8 -0.160 -1.944 -0.657 1.00 0.00 N ATOM 125 CA TRP A 8 -1.369 -2.760 -0.659 1.00 0.00 C ATOM 126 C TRP A 8 -2.548 -2.006 -1.275 1.00 0.00 C ATOM 127 O TRP A 8 -3.637 -2.560 -1.426 1.00 0.00 O ATOM 128 CB TRP A 8 -1.717 -3.195 0.765 1.00 0.00 C ATOM 129 CG TRP A 8 -0.996 -4.435 1.200 1.00 0.00 C ATOM 130 CD1 TRP A 8 -0.659 -5.503 0.420 1.00 0.00 C ATOM 131 CD2 TRP A 8 -0.525 -4.735 2.519 1.00 0.00 C ATOM 132 NE1 TRP A 8 -0.006 -6.450 1.173 1.00 0.00 N ATOM 133 CE2 TRP A 8 0.088 -6.001 2.464 1.00 0.00 C ATOM 134 CE3 TRP A 8 -0.561 -4.057 3.740 1.00 0.00 C ATOM 135 CZ2 TRP A 8 0.660 -6.601 3.584 1.00 0.00 C ATOM 136 CZ3 TRP A 8 0.007 -4.653 4.851 1.00 0.00 C ATOM 137 CH2 TRP A 8 0.611 -5.914 4.766 1.00 0.00 C ATOM 0 H TRP A 8 -0.011 -1.412 0.201 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.174 -3.643 -1.268 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.479 -2.384 1.453 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.791 -3.365 0.833 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.874 -5.591 -0.635 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.350 -7.341 0.827 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.024 -3.084 3.815 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.125 -7.574 3.521 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.015 -4.138 5.800 1.00 0.00 H new ATOM 0 HH2 TRP A 8 1.047 -6.353 5.651 1.00 0.00 H new ATOM 148 N ALA A 9 -2.327 -0.742 -1.629 1.00 0.00 N ATOM 149 CA ALA A 9 -3.375 0.078 -2.228 1.00 0.00 C ATOM 150 C ALA A 9 -3.574 -0.263 -3.703 1.00 0.00 C ATOM 151 O ALA A 9 -4.595 0.087 -4.296 1.00 0.00 O ATOM 152 CB ALA A 9 -3.044 1.554 -2.066 1.00 0.00 C ATOM 0 H ALA A 9 -1.433 -0.265 -1.511 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.308 -0.136 -1.708 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.833 2.156 -2.517 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.965 1.795 -1.006 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.096 1.771 -2.559 1.00 0.00 H new ATOM 158 N SER A 10 -2.595 -0.944 -4.292 1.00 0.00 N ATOM 159 CA SER A 10 -2.669 -1.327 -5.698 1.00 0.00 C ATOM 160 C SER A 10 -3.828 -2.287 -5.954 1.00 0.00 C ATOM 161 O SER A 10 -4.236 -2.490 -7.097 1.00 0.00 O ATOM 162 CB SER A 10 -1.353 -1.966 -6.144 1.00 0.00 C ATOM 163 OG SER A 10 -0.262 -1.465 -5.391 1.00 0.00 O ATOM 0 H SER A 10 -1.742 -1.242 -3.818 1.00 0.00 H new ATOM 0 HA SER A 10 -2.844 -0.422 -6.280 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.413 -3.048 -6.028 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.189 -1.768 -7.203 1.00 0.00 H new ATOM 0 HG SER A 10 -0.113 -2.038 -4.610 1.00 0.00 H new ATOM 169 N LEU A 11 -4.354 -2.874 -4.885 1.00 0.00 N ATOM 170 CA LEU A 11 -5.468 -3.811 -4.998 1.00 0.00 C ATOM 171 C LEU A 11 -6.809 -3.082 -4.977 1.00 0.00 C ATOM 172 O LEU A 11 -7.865 -3.703 -5.102 1.00 0.00 O ATOM 173 CB LEU A 11 -5.417 -4.839 -3.865 1.00 0.00 C ATOM 174 CG LEU A 11 -4.014 -5.293 -3.463 1.00 0.00 C ATOM 175 CD1 LEU A 11 -4.019 -5.855 -2.049 1.00 0.00 C ATOM 176 CD2 LEU A 11 -3.486 -6.326 -4.447 1.00 0.00 C ATOM 0 H LEU A 11 -4.028 -2.719 -3.931 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.373 -4.326 -5.954 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.910 -4.416 -2.990 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.994 -5.715 -4.164 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.352 -4.427 -3.485 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.012 -6.173 -1.780 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.355 -5.086 -1.353 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.694 -6.709 -1.999 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.486 -6.638 -4.145 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.149 -7.191 -4.457 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.444 -5.890 -5.445 1.00 0.00 H new ATOM 188 N TRP A 12 -6.763 -1.763 -4.818 1.00 0.00 N ATOM 189 CA TRP A 12 -7.977 -0.954 -4.782 1.00 0.00 C ATOM 190 C TRP A 12 -8.367 -0.475 -6.180 1.00 0.00 C ATOM 191 O TRP A 12 -9.461 0.053 -6.380 1.00 0.00 O ATOM 192 CB TRP A 12 -7.786 0.247 -3.851 1.00 0.00 C ATOM 193 CG TRP A 12 -8.429 0.067 -2.510 1.00 0.00 C ATOM 194 CD1 TRP A 12 -9.271 0.938 -1.882 1.00 0.00 C ATOM 195 CD2 TRP A 12 -8.280 -1.054 -1.631 1.00 0.00 C ATOM 196 NE1 TRP A 12 -9.656 0.427 -0.666 1.00 0.00 N ATOM 197 CE2 TRP A 12 -9.061 -0.795 -0.489 1.00 0.00 C ATOM 198 CE3 TRP A 12 -7.563 -2.252 -1.698 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -9.145 -1.689 0.575 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -7.647 -3.139 -0.641 1.00 0.00 C ATOM 201 CH2 TRP A 12 -8.433 -2.854 0.482 1.00 0.00 C ATOM 0 H TRP A 12 -5.899 -1.232 -4.712 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.784 -1.579 -4.400 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.719 0.425 -3.714 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -8.199 1.136 -4.327 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -9.588 1.890 -2.282 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -10.283 0.883 -0.003 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.954 -2.481 -2.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -9.750 -1.471 1.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.097 -4.068 -0.682 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.478 -3.568 1.291 1.00 0.00 H new ATOM 212 N ASN A 13 -7.470 -0.661 -7.143 1.00 0.00 N ATOM 213 CA ASN A 13 -7.728 -0.247 -8.517 1.00 0.00 C ATOM 214 C ASN A 13 -8.625 -1.254 -9.230 1.00 0.00 C ATOM 215 O ASN A 13 -9.327 -0.851 -10.181 1.00 0.00 O ATOM 216 CB ASN A 13 -6.412 -0.088 -9.280 1.00 0.00 C ATOM 217 CG ASN A 13 -5.886 1.333 -9.237 1.00 0.00 C ATOM 218 OD1 ASN A 13 -5.699 1.906 -8.163 1.00 0.00 O ATOM 219 ND2 ASN A 13 -5.645 1.911 -10.408 1.00 0.00 N ATOM 220 OXT ASN A 13 -8.616 -2.438 -8.832 1.00 0.00 O ATOM 0 H ASN A 13 -6.559 -1.095 -6.997 1.00 0.00 H new ATOM 0 HA ASN A 13 -8.242 0.714 -8.490 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.666 -0.761 -8.857 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.559 -0.387 -10.318 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.291 2.867 -10.442 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.814 1.399 -11.274 1.00 0.00 H new TER 227 ASN A 13