USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 67 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 5 HIS : no HD1:sc= 0 X(o=0,f=-0.008) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.565) USER MOD Single : A 11 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0131 USER MOD Single : A 15 THR OG1 : rot -70:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 75 N HIS A 5 2.594 -10.040 -7.811 1.00 0.00 N ATOM 76 CA HIS A 5 3.791 -10.483 -8.518 1.00 0.00 C ATOM 77 C HIS A 5 3.426 -11.655 -9.434 1.00 0.00 C ATOM 78 O HIS A 5 2.631 -12.519 -9.051 1.00 0.00 O ATOM 79 CB HIS A 5 4.883 -10.896 -7.516 1.00 0.00 C ATOM 80 CG HIS A 5 4.498 -12.037 -6.604 1.00 0.00 C ATOM 81 ND1 HIS A 5 3.725 -11.915 -5.444 1.00 0.00 N ATOM 82 CD2 HIS A 5 4.830 -13.349 -6.780 1.00 0.00 C ATOM 83 CE1 HIS A 5 3.611 -13.162 -4.956 1.00 0.00 C ATOM 84 NE2 HIS A 5 4.261 -14.043 -5.737 1.00 0.00 N ATOM 0 HA HIS A 5 4.182 -9.664 -9.121 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.779 -11.177 -8.070 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.144 -10.032 -6.905 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.424 -13.762 -7.582 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.070 -13.422 -4.058 1.00 0.00 H new ATOM 0 HE2 HIS A 5 4.322 -15.050 -5.583 1.00 0.00 H new ATOM 92 N ALA A 6 4.008 -11.697 -10.635 1.00 0.00 N ATOM 93 CA ALA A 6 3.844 -12.813 -11.552 1.00 0.00 C ATOM 94 C ALA A 6 4.703 -13.990 -11.084 1.00 0.00 C ATOM 95 O ALA A 6 5.676 -13.819 -10.346 1.00 0.00 O ATOM 96 CB ALA A 6 4.207 -12.387 -12.982 1.00 0.00 C ATOM 0 H ALA A 6 4.607 -10.953 -10.994 1.00 0.00 H new ATOM 0 HA ALA A 6 2.801 -13.129 -11.558 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.079 -13.233 -13.657 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.555 -11.571 -13.295 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.244 -12.054 -13.010 1.00 0.00 H new ATOM 102 N HIS A 7 4.342 -15.187 -11.542 1.00 0.00 N ATOM 103 CA HIS A 7 5.099 -16.411 -11.296 1.00 0.00 C ATOM 104 C HIS A 7 6.303 -16.538 -12.256 1.00 0.00 C ATOM 105 O HIS A 7 7.429 -16.610 -11.749 1.00 0.00 O ATOM 106 CB HIS A 7 4.162 -17.636 -11.307 1.00 0.00 C ATOM 107 CG HIS A 7 4.875 -18.965 -11.423 1.00 0.00 C ATOM 108 ND1 HIS A 7 5.851 -19.461 -10.583 1.00 0.00 N ATOM 109 CD2 HIS A 7 4.691 -19.893 -12.415 1.00 0.00 C ATOM 110 CE1 HIS A 7 6.243 -20.653 -11.065 1.00 0.00 C ATOM 111 NE2 HIS A 7 5.562 -20.965 -12.185 1.00 0.00 N ATOM 0 H HIS A 7 3.503 -15.335 -12.103 1.00 0.00 H new ATOM 0 HA HIS A 7 5.533 -16.363 -10.297 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.570 -17.634 -10.392 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.464 -17.538 -12.139 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.993 -19.811 -13.235 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.001 -21.277 -10.615 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.661 -21.809 -12.749 1.00 0.00 H new ATOM 119 N PRO A 8 6.134 -16.582 -13.599 1.00 0.00 N ATOM 120 CA PRO A 8 7.245 -16.858 -14.509 1.00 0.00 C ATOM 121 C PRO A 8 8.176 -15.651 -14.696 1.00 0.00 C ATOM 122 O PRO A 8 9.383 -15.838 -14.851 1.00 0.00 O ATOM 123 CB PRO A 8 6.599 -17.290 -15.828 1.00 0.00 C ATOM 124 CG PRO A 8 5.289 -16.516 -15.823 1.00 0.00 C ATOM 125 CD PRO A 8 4.885 -16.545 -14.352 1.00 0.00 C ATOM 0 HA PRO A 8 7.892 -17.636 -14.103 1.00 0.00 H new ATOM 0 HB2 PRO A 8 7.219 -17.033 -16.687 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.434 -18.367 -15.865 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.420 -15.497 -16.186 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.539 -16.987 -16.458 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.296 -15.666 -14.090 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.270 -17.417 -14.132 1.00 0.00 H new ATOM 133 N LYS A 9 7.639 -14.424 -14.682 1.00 0.00 N ATOM 134 CA LYS A 9 8.406 -13.192 -14.835 1.00 0.00 C ATOM 135 C LYS A 9 8.670 -12.578 -13.449 1.00 0.00 C ATOM 136 O LYS A 9 7.747 -12.533 -12.630 1.00 0.00 O ATOM 137 CB LYS A 9 7.621 -12.253 -15.762 1.00 0.00 C ATOM 138 CG LYS A 9 8.401 -10.990 -16.160 1.00 0.00 C ATOM 139 CD LYS A 9 7.632 -10.040 -17.092 1.00 0.00 C ATOM 140 CE LYS A 9 7.377 -10.598 -18.504 1.00 0.00 C ATOM 141 NZ LYS A 9 6.106 -11.357 -18.623 1.00 0.00 N ATOM 0 H LYS A 9 6.639 -14.262 -14.561 1.00 0.00 H new ATOM 0 HA LYS A 9 9.380 -13.379 -15.287 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.341 -12.797 -16.664 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.695 -11.958 -15.268 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.678 -10.448 -15.256 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.328 -11.289 -16.649 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.674 -9.798 -16.632 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.189 -9.107 -17.179 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.365 -9.772 -19.215 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.206 -11.248 -18.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.256 -12.194 -19.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.792 -11.658 -17.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.379 -10.751 -19.053 1.00 0.00 H new ATOM 170 N ASN A 11 9.762 -9.476 -10.605 1.00 0.00 N ATOM 171 CA ASN A 11 9.191 -8.181 -10.226 1.00 0.00 C ATOM 172 C ASN A 11 9.616 -7.088 -11.206 1.00 0.00 C ATOM 173 O ASN A 11 8.858 -6.686 -12.091 1.00 0.00 O ATOM 174 CB ASN A 11 9.628 -7.821 -8.791 1.00 0.00 C ATOM 175 CG ASN A 11 8.939 -8.633 -7.690 1.00 0.00 C ATOM 176 OD1 ASN A 11 7.996 -9.385 -7.928 1.00 0.00 O ATOM 177 ND2 ASN A 11 9.405 -8.500 -6.453 1.00 0.00 N ATOM 0 HA ASN A 11 8.104 -8.255 -10.261 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.706 -7.962 -8.708 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.431 -6.763 -8.620 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.980 -9.025 -5.689 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.188 -7.873 -6.268 1.00 0.00 H new ATOM 184 N SER A 12 10.858 -6.624 -11.074 1.00 0.00 N ATOM 185 CA SER A 12 11.434 -5.591 -11.922 1.00 0.00 C ATOM 186 C SER A 12 11.478 -6.043 -13.389 1.00 0.00 C ATOM 187 O SER A 12 11.529 -5.205 -14.288 1.00 0.00 O ATOM 188 CB SER A 12 12.835 -5.250 -11.395 1.00 0.00 C ATOM 189 OG SER A 12 12.840 -5.168 -9.971 1.00 0.00 O ATOM 0 H SER A 12 11.501 -6.965 -10.360 1.00 0.00 H new ATOM 0 HA SER A 12 10.811 -4.697 -11.889 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.545 -6.010 -11.721 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.166 -4.302 -11.819 1.00 0.00 H new ATOM 0 HG SER A 12 13.743 -4.951 -9.659 1.00 0.00 H new ATOM 215 N TRP A 14 9.213 -6.830 -15.328 1.00 0.00 N ATOM 216 CA TRP A 14 8.189 -6.158 -16.128 1.00 0.00 C ATOM 217 C TRP A 14 8.690 -4.903 -16.866 1.00 0.00 C ATOM 218 O TRP A 14 8.000 -4.446 -17.782 1.00 0.00 O ATOM 219 CB TRP A 14 7.005 -5.794 -15.220 1.00 0.00 C ATOM 220 CG TRP A 14 5.916 -6.813 -15.111 1.00 0.00 C ATOM 221 CD1 TRP A 14 5.206 -7.347 -16.131 1.00 0.00 C ATOM 222 CD2 TRP A 14 5.322 -7.349 -13.899 1.00 0.00 C ATOM 223 NE1 TRP A 14 4.224 -8.180 -15.630 1.00 0.00 N ATOM 224 CE2 TRP A 14 4.230 -8.195 -14.251 1.00 0.00 C ATOM 225 CE3 TRP A 14 5.576 -7.154 -12.531 1.00 0.00 C ATOM 226 CZ2 TRP A 14 3.417 -8.803 -13.281 1.00 0.00 C ATOM 227 CZ3 TRP A 14 4.790 -7.775 -11.554 1.00 0.00 C ATOM 228 CH2 TRP A 14 3.701 -8.589 -11.921 1.00 0.00 C ATOM 0 HA TRP A 14 7.888 -6.859 -16.907 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.389 -5.596 -14.219 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.568 -4.864 -15.584 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.380 -7.152 -17.179 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.576 -8.716 -16.207 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.392 -6.514 -12.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.585 -9.426 -13.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.021 -7.629 -10.509 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.086 -9.047 -11.160 1.00 0.00 H new ATOM 239 N THR A 15 9.824 -4.313 -16.471 1.00 0.00 N ATOM 240 CA THR A 15 10.287 -3.053 -17.054 1.00 0.00 C ATOM 241 C THR A 15 10.786 -3.254 -18.495 1.00 0.00 C ATOM 242 O THR A 15 10.646 -2.309 -19.307 1.00 0.00 O ATOM 243 CB THR A 15 11.291 -2.329 -16.134 1.00 0.00 C ATOM 244 OG1 THR A 15 12.408 -3.119 -15.767 1.00 0.00 O ATOM 245 CG2 THR A 15 10.604 -1.823 -14.855 1.00 0.00 C ATOM 246 OXT THR A 15 11.279 -4.355 -18.842 1.00 0.00 O ATOM 0 H THR A 15 10.437 -4.690 -15.749 1.00 0.00 H new ATOM 0 HA THR A 15 9.435 -2.378 -17.129 1.00 0.00 H new ATOM 0 HB THR A 15 11.662 -1.493 -16.727 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.121 -3.825 -15.150 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.335 -1.317 -14.225 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.809 -1.126 -15.120 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.180 -2.667 -14.312 1.00 0.00 H new