USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 0 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 7 HIS : no HD1:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.418 X(o=-0.42,f=-0.65) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N HIS A 7 0.959 10.386 0.309 1.00 0.00 N ATOM 59 CA HIS A 7 -0.109 9.756 1.139 1.00 0.00 C ATOM 60 C HIS A 7 0.063 8.245 1.580 1.00 0.00 C ATOM 61 O HIS A 7 -0.628 7.272 1.140 1.00 0.00 O ATOM 62 CB HIS A 7 -1.510 10.014 0.356 1.00 0.00 C ATOM 63 CG HIS A 7 -1.283 10.154 -1.151 1.00 0.00 C ATOM 64 ND1 HIS A 7 -0.856 8.861 -1.705 1.00 0.00 N ATOM 65 CD2 HIS A 7 -1.382 11.057 -2.192 1.00 0.00 C ATOM 66 CE1 HIS A 7 -0.719 9.180 -3.004 1.00 0.00 C ATOM 67 NE2 HIS A 7 -1.016 10.448 -3.388 1.00 0.00 N ATOM 0 HA HIS A 7 -0.061 10.236 2.116 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.195 9.188 0.548 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -1.984 10.917 0.741 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.697 12.085 -2.092 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -0.382 8.447 -3.722 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -0.980 10.854 -4.323 1.00 0.00 H new ATOM 68 N PRO A 8 1.057 8.231 2.508 1.00 0.00 N ATOM 69 CA PRO A 8 1.266 6.843 3.189 1.00 0.00 C ATOM 70 C PRO A 8 0.140 5.904 3.832 1.00 0.00 C ATOM 71 O PRO A 8 0.369 4.654 3.934 1.00 0.00 O ATOM 72 CB PRO A 8 2.466 7.143 4.162 1.00 0.00 C ATOM 73 CG PRO A 8 3.154 8.538 3.945 1.00 0.00 C ATOM 74 CD PRO A 8 2.038 9.218 3.099 1.00 0.00 C ATOM 0 HA PRO A 8 1.372 6.142 2.361 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.106 7.087 5.189 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.216 6.361 4.044 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.354 9.061 4.880 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.102 8.464 3.413 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.497 9.928 3.725 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.499 9.790 2.293 1.00 0.00 H new ATOM 75 N GLN A 9 -1.029 6.474 4.117 1.00 0.00 N ATOM 76 CA GLN A 9 -2.371 6.007 4.567 1.00 0.00 C ATOM 77 C GLN A 9 -3.314 5.345 3.458 1.00 0.00 C ATOM 78 O GLN A 9 -4.165 4.473 3.861 1.00 0.00 O ATOM 79 CB GLN A 9 -3.264 7.205 5.102 1.00 0.00 C ATOM 80 CG GLN A 9 -4.478 6.849 6.079 1.00 0.00 C ATOM 81 CD GLN A 9 -4.205 6.487 7.547 1.00 0.00 C ATOM 82 OE1 GLN A 9 -3.036 6.493 7.976 1.00 0.00 O ATOM 83 NE2 GLN A 9 -5.155 6.176 8.395 1.00 0.00 N ATOM 0 H GLN A 9 -1.075 7.488 4.020 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.085 5.266 5.313 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.610 7.905 5.622 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.672 7.731 4.239 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.156 7.702 6.077 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.017 6.012 5.634 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.127 6.158 8.088 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.922 5.952 9.362 1.00 0.00 H new ATOM 84 N SER A 10 -3.265 5.803 2.213 1.00 0.00 N ATOM 85 CA SER A 10 -3.940 5.428 0.934 1.00 0.00 C ATOM 86 C SER A 10 -3.407 4.067 0.293 1.00 0.00 C ATOM 87 O SER A 10 -4.260 3.256 -0.198 1.00 0.00 O ATOM 88 CB SER A 10 -3.972 6.496 -0.231 1.00 0.00 C ATOM 89 OG SER A 10 -4.743 6.158 -1.415 1.00 0.00 O ATOM 0 H SER A 10 -2.642 6.589 2.028 1.00 0.00 H new ATOM 0 HA SER A 10 -4.958 5.330 1.310 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.365 7.428 0.175 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.945 6.691 -0.540 1.00 0.00 H new ATOM 0 HG SER A 10 -4.689 6.893 -2.061 1.00 0.00 H new ATOM 90 N TRP A 11 -2.101 3.857 0.289 1.00 0.00 N ATOM 91 CA TRP A 11 -1.219 2.704 -0.051 1.00 0.00 C ATOM 92 C TRP A 11 -1.496 1.590 1.058 1.00 0.00 C ATOM 93 O TRP A 11 -1.390 0.366 0.711 1.00 0.00 O ATOM 94 CB TRP A 11 0.297 3.050 0.176 1.00 0.00 C ATOM 95 CG TRP A 11 1.348 4.278 0.105 1.00 0.00 C ATOM 96 CD1 TRP A 11 1.095 5.450 -0.661 1.00 0.00 C ATOM 97 CD2 TRP A 11 2.568 4.474 0.741 1.00 0.00 C ATOM 98 NE1 TRP A 11 2.161 6.357 -0.608 1.00 0.00 N ATOM 99 CE2 TRP A 11 3.046 5.738 0.296 1.00 0.00 C ATOM 100 CE3 TRP A 11 3.313 3.734 1.709 1.00 0.00 C ATOM 101 CZ2 TRP A 11 4.263 6.291 0.787 1.00 0.00 C ATOM 102 CZ3 TRP A 11 4.545 4.291 2.164 1.00 0.00 C ATOM 103 CH2 TRP A 11 4.980 5.548 1.720 1.00 0.00 C ATOM 0 H TRP A 11 -1.506 4.634 0.578 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.412 2.418 -1.085 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.441 2.708 1.201 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.780 2.321 -0.474 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.186 5.621 -1.219 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.269 7.244 -1.101 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.956 2.786 2.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.617 7.253 0.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.153 3.735 2.862 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.900 5.952 2.115 1.00 0.00 H new ATOM 104 N VAL A 12 -1.685 1.992 2.307 1.00 0.00 N ATOM 105 CA VAL A 12 -1.651 1.319 3.641 1.00 0.00 C ATOM 106 C VAL A 12 -2.805 0.219 3.496 1.00 0.00 C ATOM 107 O VAL A 12 -2.596 -0.948 3.963 1.00 0.00 O ATOM 108 CB VAL A 12 -2.074 2.077 4.979 1.00 0.00 C ATOM 109 CG1 VAL A 12 -3.163 1.357 5.845 1.00 0.00 C ATOM 110 CG2 VAL A 12 -0.969 2.395 6.024 1.00 0.00 C ATOM 0 H VAL A 12 -1.908 2.977 2.452 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.600 1.071 3.791 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.425 2.989 4.496 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.378 1.955 6.730 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.074 1.237 5.258 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.796 0.377 6.150 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.412 2.911 6.876 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.509 1.466 6.361 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.210 3.031 5.569 1.00 0.00 H new ATOM 111 N HIS A 13 -3.963 0.631 3.002 1.00 0.00 N ATOM 112 CA HIS A 13 -5.213 -0.042 2.551 1.00 0.00 C ATOM 113 C HIS A 13 -4.981 -1.219 1.486 1.00 0.00 C ATOM 114 O HIS A 13 -5.113 -2.417 1.906 1.00 0.00 O ATOM 115 CB HIS A 13 -6.252 1.096 2.050 1.00 0.00 C ATOM 116 CG HIS A 13 -7.658 0.514 1.864 1.00 0.00 C ATOM 117 ND1 HIS A 13 -7.987 -0.352 3.003 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.720 0.491 0.981 1.00 0.00 C ATOM 119 CE1 HIS A 13 -9.198 -0.802 2.632 1.00 0.00 C ATOM 120 NE2 HIS A 13 -9.715 -0.358 1.457 1.00 0.00 N ATOM 0 H HIS A 13 -4.084 1.636 2.880 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.646 -0.573 3.398 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.284 1.909 2.776 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.904 1.522 1.109 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.771 1.049 0.058 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.745 -1.498 3.251 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.611 -0.590 1.029 1.00 0.00 H new ATOM 121 N GLN A 14 -4.522 -0.892 0.286 1.00 0.00 N ATOM 122 CA GLN A 14 -3.940 -1.619 -0.880 1.00 0.00 C ATOM 123 C GLN A 14 -2.776 -2.667 -0.561 1.00 0.00 C ATOM 124 O GLN A 14 -2.443 -3.491 -1.475 1.00 0.00 O ATOM 125 CB GLN A 14 -3.225 -0.593 -1.852 1.00 0.00 C ATOM 126 CG GLN A 14 -3.648 -0.519 -3.376 1.00 0.00 C ATOM 127 CD GLN A 14 -3.036 -1.483 -4.406 1.00 0.00 C ATOM 128 OE1 GLN A 14 -2.297 -1.042 -5.302 1.00 0.00 O ATOM 129 NE2 GLN A 14 -3.253 -2.776 -4.379 1.00 0.00 N ATOM 0 H GLN A 14 -4.550 0.099 0.045 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.806 -2.145 -1.283 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.361 0.402 -1.429 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.157 -0.809 -1.822 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.729 -0.650 -3.416 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.437 0.494 -3.719 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.854 -3.177 -3.659 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.821 -3.380 -5.078 1.00 0.00 H new ATOM 130 N ILE A 15 -2.130 -2.535 0.589 1.00 0.00 N ATOM 131 CA ILE A 15 -0.981 -3.204 1.266 1.00 0.00 C ATOM 132 C ILE A 15 -1.534 -4.492 2.035 1.00 0.00 C ATOM 133 O ILE A 15 -0.914 -5.598 1.864 1.00 0.00 O ATOM 134 CB ILE A 15 0.034 -2.520 2.310 1.00 0.00 C ATOM 135 CG1 ILE A 15 1.056 -1.487 1.685 1.00 0.00 C ATOM 136 CG2 ILE A 15 0.872 -3.516 3.177 1.00 0.00 C ATOM 137 CD1 ILE A 15 2.563 -1.830 1.636 1.00 0.00 C ATOM 0 H ILE A 15 -2.463 -1.800 1.212 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.348 -3.293 0.383 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.678 -1.991 2.943 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.734 -1.290 0.662 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.953 -0.553 2.238 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.524 -2.956 3.847 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.200 -4.142 3.764 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.477 -4.146 2.525 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.109 -1.007 1.175 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.933 -1.989 2.649 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.711 -2.737 1.049 1.00 0.00 H new ATOM 138 N ALA A 16 -2.668 -4.393 2.712 1.00 0.00 N ATOM 139 CA ALA A 16 -3.680 -5.343 3.257 1.00 0.00 C ATOM 140 C ALA A 16 -4.412 -6.273 2.181 1.00 0.00 C ATOM 141 O ALA A 16 -4.554 -7.514 2.435 1.00 0.00 O ATOM 142 CB ALA A 16 -4.827 -4.429 3.818 1.00 0.00 C ATOM 0 H ALA A 16 -2.975 -3.449 2.948 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.158 -5.997 3.955 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.616 -5.052 4.239 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.426 -3.777 4.594 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.237 -3.822 3.010 1.00 0.00 H new ATOM 143 N LEU A 17 -4.860 -5.682 1.078 1.00 0.00 N ATOM 144 CA LEU A 17 -5.469 -6.110 -0.212 1.00 0.00 C ATOM 145 C LEU A 17 -4.388 -6.930 -1.055 1.00 0.00 C ATOM 146 O LEU A 17 -4.800 -7.960 -1.698 1.00 0.00 O ATOM 147 CB LEU A 17 -6.207 -4.929 -1.048 1.00 0.00 C ATOM 148 CG LEU A 17 -6.697 -3.497 -0.535 1.00 0.00 C ATOM 149 CD1 LEU A 17 -7.128 -2.556 -1.671 1.00 0.00 C ATOM 150 CD2 LEU A 17 -7.832 -3.543 0.513 1.00 0.00 C ATOM 0 H LEU A 17 -4.793 -4.664 1.056 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.303 -6.772 0.021 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.538 -4.715 -1.881 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.098 -5.397 -1.467 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.803 -3.101 -0.053 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.449 -1.602 -1.252 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.288 -2.392 -2.346 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.954 -3.006 -2.222 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.100 -2.527 0.804 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.703 -4.040 0.085 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.495 -4.094 1.391 1.00 0.00 H new ATOM 151 N ARG A 18 -3.112 -6.590 -0.949 1.00 0.00 N ATOM 152 CA ARG A 18 -1.819 -7.258 -1.287 1.00 0.00 C ATOM 153 C ARG A 18 -1.609 -8.565 -0.379 1.00 0.00 C ATOM 154 O ARG A 18 -1.095 -9.598 -0.920 1.00 0.00 O ATOM 155 CB ARG A 18 -0.474 -6.386 -1.359 1.00 0.00 C ATOM 156 CG ARG A 18 0.937 -7.051 -1.175 1.00 0.00 C ATOM 157 CD ARG A 18 2.024 -6.464 -2.111 1.00 0.00 C ATOM 158 NE ARG A 18 3.262 -7.300 -2.227 1.00 0.00 N ATOM 159 CZ ARG A 18 4.176 -7.562 -1.297 1.00 0.00 C ATOM 160 NH1 ARG A 18 4.120 -7.144 -0.063 1.00 0.00 N ATOM 161 NH2 ARG A 18 5.195 -8.281 -1.639 1.00 0.00 N ATOM 0 H ARG A 18 -2.904 -5.673 -0.553 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.965 -7.506 -2.338 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.468 -5.890 -2.329 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.559 -5.606 -0.603 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.255 -6.928 -0.140 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.852 -8.122 -1.357 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.596 -6.331 -3.105 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.302 -5.474 -1.748 1.00 0.00 H new ATOM 0 HE ARG A 18 3.425 -7.724 -3.140 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.334 -6.573 0.247 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.863 -7.388 0.592 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.277 -8.627 -2.595 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.916 -8.502 -0.953 1.00 0.00 H new ATOM 162 N MET A 19 -1.873 -8.447 0.914 1.00 0.00 N ATOM 163 CA MET A 19 -1.625 -9.275 2.129 1.00 0.00 C ATOM 164 C MET A 19 -2.621 -10.525 2.155 1.00 0.00 C ATOM 165 O MET A 19 -2.231 -11.570 2.791 1.00 0.00 O ATOM 166 CB MET A 19 -1.579 -8.351 3.414 1.00 0.00 C ATOM 167 CG MET A 19 -0.249 -8.040 4.189 1.00 0.00 C ATOM 168 SD MET A 19 0.872 -9.431 4.417 1.00 0.00 S ATOM 169 CE MET A 19 2.448 -8.779 3.852 1.00 0.00 C ATOM 0 H MET A 19 -2.365 -7.603 1.207 1.00 0.00 H new ATOM 0 HA MET A 19 -0.638 -9.738 2.112 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.000 -7.389 3.120 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.265 -8.791 4.138 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.284 -7.253 3.656 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.508 -7.642 5.170 1.00 0.00 H new ATOM 0 HE1 MET A 19 3.215 -9.548 3.946 1.00 0.00 H new ATOM 0 HE2 MET A 19 2.363 -8.477 2.808 1.00 0.00 H new ATOM 0 HE3 MET A 19 2.723 -7.916 4.459 1.00 0.00 H new