USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 79 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 PHE N :NH3+ -133:sc= 0.0363 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc= 0.604 K(o=0.6,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.404 -3.166 -0.853 1.00 0.00 N ATOM 2 CA PHE A 1 1.579 -3.183 -1.762 1.00 0.00 C ATOM 3 C PHE A 1 2.935 -3.255 -0.992 1.00 0.00 C ATOM 4 O PHE A 1 3.160 -2.519 -0.025 1.00 0.00 O ATOM 5 CB PHE A 1 1.503 -2.013 -2.789 1.00 0.00 C ATOM 6 CG PHE A 1 1.582 -0.565 -2.255 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.824 0.035 -2.023 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.414 0.156 -1.988 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.897 1.330 -1.514 1.00 0.00 C ATOM 10 CE2 PHE A 1 0.486 1.453 -1.484 1.00 0.00 C ATOM 11 CZ PHE A 1 1.729 2.037 -1.245 1.00 0.00 C ATOM 0 H1 PHE A 1 -0.305 -3.848 -1.190 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.705 -3.425 0.108 1.00 0.00 H new ATOM 0 H3 PHE A 1 -0.011 -2.213 -0.840 1.00 0.00 H new ATOM 0 HA PHE A 1 1.542 -4.108 -2.338 1.00 0.00 H new ATOM 0 HB2 PHE A 1 2.312 -2.147 -3.507 1.00 0.00 H new ATOM 0 HB3 PHE A 1 0.568 -2.114 -3.340 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.732 -0.509 -2.240 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -0.550 -0.295 -2.174 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.859 1.785 -1.328 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.419 2.005 -1.279 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.786 3.041 -0.850 1.00 0.00 H new ATOM 22 N GLN A 2 3.866 -4.109 -1.457 1.00 0.00 N ATOM 23 CA GLN A 2 5.239 -4.198 -0.879 1.00 0.00 C ATOM 24 C GLN A 2 6.270 -3.477 -1.813 1.00 0.00 C ATOM 25 O GLN A 2 7.007 -4.110 -2.575 1.00 0.00 O ATOM 26 CB GLN A 2 5.548 -5.698 -0.557 1.00 0.00 C ATOM 27 CG GLN A 2 6.132 -5.934 0.860 1.00 0.00 C ATOM 28 CD GLN A 2 6.361 -7.412 1.199 1.00 0.00 C ATOM 29 OE1 GLN A 2 7.276 -8.059 0.703 1.00 0.00 O ATOM 30 NE2 GLN A 2 5.554 -7.998 2.052 1.00 0.00 N ATOM 0 H GLN A 2 3.701 -4.752 -2.232 1.00 0.00 H new ATOM 0 HA GLN A 2 5.318 -3.664 0.068 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.631 -6.277 -0.661 1.00 0.00 H new ATOM 0 HB3 GLN A 2 6.252 -6.080 -1.297 1.00 0.00 H new ATOM 0 HG2 GLN A 2 7.079 -5.401 0.946 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.455 -5.503 1.598 1.00 0.00 H new ATOM 0 HE21 GLN A 2 4.788 -7.472 2.473 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.693 -8.979 2.294 1.00 0.00 H new ATOM 39 N TRP A 3 6.312 -2.131 -1.754 1.00 0.00 N ATOM 40 CA TRP A 3 7.264 -1.312 -2.557 1.00 0.00 C ATOM 41 C TRP A 3 8.490 -0.908 -1.691 1.00 0.00 C ATOM 42 O TRP A 3 8.461 0.093 -0.967 1.00 0.00 O ATOM 43 CB TRP A 3 6.533 -0.075 -3.161 1.00 0.00 C ATOM 44 CG TRP A 3 5.777 -0.257 -4.492 1.00 0.00 C ATOM 45 CD1 TRP A 3 5.525 -1.456 -5.204 1.00 0.00 C ATOM 46 CD2 TRP A 3 5.334 0.758 -5.326 1.00 0.00 C ATOM 47 NE1 TRP A 3 4.957 -1.209 -6.468 1.00 0.00 N ATOM 48 CE2 TRP A 3 4.858 0.170 -6.525 1.00 0.00 C ATOM 49 CE3 TRP A 3 5.366 2.172 -5.184 1.00 0.00 C ATOM 50 CZ2 TRP A 3 4.439 0.989 -7.600 1.00 0.00 C ATOM 51 CZ3 TRP A 3 4.934 2.958 -6.254 1.00 0.00 C ATOM 52 CH2 TRP A 3 4.482 2.376 -7.445 1.00 0.00 C ATOM 0 H TRP A 3 5.697 -1.578 -1.157 1.00 0.00 H new ATOM 0 HA TRP A 3 7.639 -1.905 -3.391 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.820 0.286 -2.419 1.00 0.00 H new ATOM 0 HB3 TRP A 3 7.273 0.713 -3.303 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.743 -2.442 -4.822 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.682 -1.889 -7.177 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.716 2.628 -4.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 4.092 0.549 -8.524 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.949 4.034 -6.162 1.00 0.00 H new ATOM 0 HH2 TRP A 3 4.161 3.011 -8.258 1.00 0.00 H new ATOM 63 N GLN A 4 9.599 -1.660 -1.812 1.00 0.00 N ATOM 64 CA GLN A 4 10.851 -1.366 -1.055 1.00 0.00 C ATOM 65 C GLN A 4 11.753 -0.286 -1.758 1.00 0.00 C ATOM 66 O GLN A 4 12.909 -0.547 -2.108 1.00 0.00 O ATOM 67 CB GLN A 4 11.560 -2.731 -0.803 1.00 0.00 C ATOM 68 CG GLN A 4 12.489 -2.758 0.445 1.00 0.00 C ATOM 69 CD GLN A 4 11.937 -3.582 1.618 1.00 0.00 C ATOM 70 OE1 GLN A 4 10.872 -3.312 2.160 1.00 0.00 O ATOM 71 NE2 GLN A 4 12.627 -4.614 2.041 1.00 0.00 N ATOM 0 H GLN A 4 9.664 -2.475 -2.422 1.00 0.00 H new ATOM 0 HA GLN A 4 10.622 -0.899 -0.097 1.00 0.00 H new ATOM 0 HB2 GLN A 4 10.800 -3.505 -0.691 1.00 0.00 H new ATOM 0 HB3 GLN A 4 12.149 -2.988 -1.684 1.00 0.00 H new ATOM 0 HG2 GLN A 4 13.458 -3.163 0.155 1.00 0.00 H new ATOM 0 HG3 GLN A 4 12.658 -1.735 0.781 1.00 0.00 H new ATOM 0 HE21 GLN A 4 13.515 -4.850 1.598 1.00 0.00 H new ATOM 0 HE22 GLN A 4 12.275 -5.181 2.813 1.00 0.00 H new ATOM 80 N ARG A 5 11.213 0.938 -1.957 1.00 0.00 N ATOM 81 CA ARG A 5 11.901 2.081 -2.648 1.00 0.00 C ATOM 82 C ARG A 5 12.703 1.816 -3.982 1.00 0.00 C ATOM 83 O ARG A 5 13.783 2.373 -4.202 1.00 0.00 O ATOM 84 CB ARG A 5 12.645 2.946 -1.588 1.00 0.00 C ATOM 85 CG ARG A 5 13.898 2.298 -0.948 1.00 0.00 C ATOM 86 CD ARG A 5 14.707 3.249 -0.049 1.00 0.00 C ATOM 87 NE ARG A 5 16.101 2.733 0.030 1.00 0.00 N ATOM 88 CZ ARG A 5 17.140 3.392 0.536 1.00 0.00 C ATOM 89 NH1 ARG A 5 17.026 4.492 1.237 1.00 0.00 N ATOM 90 NH2 ARG A 5 18.331 2.914 0.322 1.00 0.00 N ATOM 0 H ARG A 5 10.272 1.175 -1.641 1.00 0.00 H new ATOM 0 HA ARG A 5 11.092 2.653 -3.101 1.00 0.00 H new ATOM 0 HB2 ARG A 5 12.943 3.884 -2.057 1.00 0.00 H new ATOM 0 HB3 ARG A 5 11.943 3.196 -0.793 1.00 0.00 H new ATOM 0 HG2 ARG A 5 13.587 1.435 -0.359 1.00 0.00 H new ATOM 0 HG3 ARG A 5 14.546 1.925 -1.741 1.00 0.00 H new ATOM 0 HD2 ARG A 5 14.697 4.260 -0.457 1.00 0.00 H new ATOM 0 HD3 ARG A 5 14.264 3.303 0.945 1.00 0.00 H new ATOM 0 HE ARG A 5 16.274 1.796 -0.334 1.00 0.00 H new ATOM 0 HH11 ARG A 5 16.103 4.887 1.420 1.00 0.00 H new ATOM 0 HH12 ARG A 5 17.860 4.954 1.600 1.00 0.00 H new ATOM 0 HH21 ARG A 5 18.447 2.058 -0.220 1.00 0.00 H new ATOM 0 HH22 ARG A 5 19.149 3.395 0.696 1.00 0.00 H new ATOM 104 N ASN A 6 12.157 0.977 -4.877 1.00 0.00 N ATOM 105 CA ASN A 6 12.857 0.512 -6.110 1.00 0.00 C ATOM 106 C ASN A 6 11.825 0.420 -7.277 1.00 0.00 C ATOM 107 O ASN A 6 11.244 -0.637 -7.538 1.00 0.00 O ATOM 108 CB ASN A 6 13.576 -0.842 -5.828 1.00 0.00 C ATOM 109 CG ASN A 6 14.983 -0.718 -5.236 1.00 0.00 C ATOM 110 OD1 ASN A 6 15.957 -0.489 -5.943 1.00 0.00 O ATOM 111 ND2 ASN A 6 15.156 -0.869 -3.946 1.00 0.00 N ATOM 0 H ASN A 6 11.217 0.595 -4.776 1.00 0.00 H new ATOM 0 HA ASN A 6 13.628 1.222 -6.409 1.00 0.00 H new ATOM 0 HB2 ASN A 6 12.961 -1.427 -5.144 1.00 0.00 H new ATOM 0 HB3 ASN A 6 13.639 -1.404 -6.760 1.00 0.00 H new ATOM 0 HD21 ASN A 6 16.091 -0.795 -3.545 1.00 0.00 H new ATOM 0 HD22 ASN A 6 14.356 -1.060 -3.343 1.00 0.00 H new ATOM 118 N ILE A 7 11.595 1.552 -7.966 1.00 0.00 N ATOM 119 CA ILE A 7 10.647 1.631 -9.124 1.00 0.00 C ATOM 120 C ILE A 7 11.370 2.367 -10.303 1.00 0.00 C ATOM 121 O ILE A 7 11.698 1.731 -11.306 1.00 0.00 O ATOM 122 CB ILE A 7 9.217 2.206 -8.765 1.00 0.00 C ATOM 123 CG1 ILE A 7 8.541 1.616 -7.487 1.00 0.00 C ATOM 124 CG2 ILE A 7 8.233 2.017 -9.950 1.00 0.00 C ATOM 125 CD1 ILE A 7 8.848 2.392 -6.193 1.00 0.00 C ATOM 0 H ILE A 7 12.050 2.439 -7.749 1.00 0.00 H new ATOM 0 HA ILE A 7 10.400 0.619 -9.444 1.00 0.00 H new ATOM 0 HB ILE A 7 9.416 3.257 -8.555 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.462 1.596 -7.637 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.865 0.583 -7.363 1.00 0.00 H new ATOM 0 HG21 ILE A 7 7.257 2.420 -9.680 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.613 2.543 -10.826 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.137 0.955 -10.178 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.340 1.916 -5.354 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.923 2.391 -6.014 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.498 3.419 -6.293 1.00 0.00 H new ATOM 137 N ARG A 8 11.616 3.697 -10.197 1.00 0.00 N ATOM 138 CA ARG A 8 12.334 4.508 -11.239 1.00 0.00 C ATOM 139 C ARG A 8 11.726 4.511 -12.699 1.00 0.00 C ATOM 140 O ARG A 8 12.457 4.582 -13.691 1.00 0.00 O ATOM 141 CB ARG A 8 13.861 4.182 -11.160 1.00 0.00 C ATOM 142 CG ARG A 8 14.843 5.271 -11.669 1.00 0.00 C ATOM 143 CD ARG A 8 15.328 6.248 -10.577 1.00 0.00 C ATOM 144 NE ARG A 8 16.400 7.144 -11.102 1.00 0.00 N ATOM 145 CZ ARG A 8 16.228 8.371 -11.599 1.00 0.00 C ATOM 146 NH1 ARG A 8 15.062 8.959 -11.696 1.00 0.00 N ATOM 147 NH2 ARG A 8 17.277 9.021 -12.016 1.00 0.00 N ATOM 0 H ARG A 8 11.326 4.248 -9.389 1.00 0.00 H new ATOM 0 HA ARG A 8 12.173 5.556 -10.987 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.107 3.963 -10.121 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.042 3.270 -11.729 1.00 0.00 H new ATOM 0 HG2 ARG A 8 15.710 4.783 -12.114 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.357 5.841 -12.460 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.490 6.847 -10.221 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.704 5.686 -9.722 1.00 0.00 H new ATOM 0 HE ARG A 8 17.354 6.785 -11.079 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.220 8.477 -11.382 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.996 9.899 -12.085 1.00 0.00 H new ATOM 0 HH21 ARG A 8 18.200 8.591 -11.958 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.175 9.960 -12.401 1.00 0.00 H new