USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 62 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.412 2.417 4.947 1.00 0.00 N ATOM 2 CA ALA A 1 -0.030 1.777 3.681 1.00 0.00 C ATOM 3 C ALA A 1 0.629 2.435 2.474 1.00 0.00 C ATOM 4 O ALA A 1 0.295 3.564 2.115 1.00 0.00 O ATOM 5 CB ALA A 1 -1.545 1.850 3.557 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.052 1.950 5.752 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.444 2.325 5.041 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.154 3.424 4.935 1.00 0.00 H new ATOM 0 HA ALA A 1 0.275 0.731 3.705 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.857 1.378 2.625 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.004 1.331 4.398 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.860 2.893 3.558 1.00 0.00 H new ATOM 13 N CYS A 2 1.562 1.724 1.845 1.00 0.00 N ATOM 14 CA CYS A 2 2.254 2.240 0.681 1.00 0.00 C ATOM 15 C CYS A 2 1.395 2.131 -0.571 1.00 0.00 C ATOM 16 O CYS A 2 1.719 2.686 -1.620 1.00 0.00 O ATOM 17 CB CYS A 2 3.578 1.503 0.506 1.00 0.00 C ATOM 18 SG CYS A 2 5.048 2.579 0.540 1.00 0.00 S ATOM 0 H CYS A 2 1.852 0.788 2.128 1.00 0.00 H new ATOM 0 HA CYS A 2 2.456 3.300 0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.671 0.756 1.294 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.558 0.965 -0.442 1.00 0.00 H new ATOM 23 N LEU A 3 0.292 1.426 -0.431 1.00 0.00 N ATOM 24 CA LEU A 3 -0.660 1.236 -1.525 1.00 0.00 C ATOM 25 C LEU A 3 -2.094 1.204 -0.992 1.00 0.00 C ATOM 26 O LEU A 3 -2.372 0.550 0.013 1.00 0.00 O ATOM 27 CB LEU A 3 -0.370 -0.059 -2.283 1.00 0.00 C ATOM 28 CG LEU A 3 0.997 -0.136 -2.960 1.00 0.00 C ATOM 29 CD1 LEU A 3 2.086 -0.452 -1.947 1.00 0.00 C ATOM 30 CD2 LEU A 3 0.976 -1.184 -4.058 1.00 0.00 C ATOM 0 H LEU A 3 0.023 0.966 0.439 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.550 2.077 -2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.458 -0.894 -1.587 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.140 -0.194 -3.043 1.00 0.00 H new ATOM 0 HG LEU A 3 1.218 0.835 -3.402 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.050 -0.502 -2.453 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.114 0.329 -1.188 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.875 -1.411 -1.473 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.955 -1.231 -4.535 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.734 -2.156 -3.628 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.224 -0.918 -4.800 1.00 0.00 H new ATOM 42 N PRO A 4 -3.029 1.908 -1.658 1.00 0.00 N ATOM 43 CA PRO A 4 -4.436 1.951 -1.235 1.00 0.00 C ATOM 44 C PRO A 4 -5.120 0.588 -1.308 1.00 0.00 C ATOM 45 O PRO A 4 -6.161 0.374 -0.685 1.00 0.00 O ATOM 46 CB PRO A 4 -5.090 2.918 -2.232 1.00 0.00 C ATOM 47 CG PRO A 4 -3.962 3.664 -2.859 1.00 0.00 C ATOM 48 CD PRO A 4 -2.798 2.718 -2.865 1.00 0.00 C ATOM 0 HA PRO A 4 -4.524 2.260 -0.193 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.668 2.378 -2.982 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.777 3.597 -1.727 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.216 3.978 -3.872 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.729 4.567 -2.295 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.780 2.105 -3.766 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.846 3.248 -2.821 1.00 0.00 H new ATOM 56 N TRP A 5 -4.542 -0.327 -2.079 1.00 0.00 N ATOM 57 CA TRP A 5 -5.113 -1.663 -2.238 1.00 0.00 C ATOM 58 C TRP A 5 -4.217 -2.740 -1.628 1.00 0.00 C ATOM 59 O TRP A 5 -4.615 -3.900 -1.523 1.00 0.00 O ATOM 60 CB TRP A 5 -5.354 -1.968 -3.719 1.00 0.00 C ATOM 61 CG TRP A 5 -4.409 -1.259 -4.644 1.00 0.00 C ATOM 62 CD1 TRP A 5 -3.045 -1.302 -4.614 1.00 0.00 C ATOM 63 CD2 TRP A 5 -4.760 -0.399 -5.733 1.00 0.00 C ATOM 64 NE1 TRP A 5 -2.526 -0.527 -5.623 1.00 0.00 N ATOM 65 CE2 TRP A 5 -3.559 0.038 -6.323 1.00 0.00 C ATOM 66 CE3 TRP A 5 -5.972 0.041 -6.267 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -3.538 0.894 -7.421 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -5.950 0.891 -7.357 1.00 0.00 C ATOM 69 CH2 TRP A 5 -4.740 1.309 -7.924 1.00 0.00 C ATOM 0 H TRP A 5 -3.681 -0.170 -2.603 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.064 -1.675 -1.705 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.266 -3.043 -3.878 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.376 -1.690 -3.976 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.459 -1.863 -3.901 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.534 -0.394 -5.819 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.910 -0.277 -5.836 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -2.606 1.219 -7.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -6.882 1.238 -7.778 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -4.756 1.973 -8.776 1.00 0.00 H new ATOM 80 N SER A 6 -3.009 -2.358 -1.228 1.00 0.00 N ATOM 81 CA SER A 6 -2.071 -3.304 -0.634 1.00 0.00 C ATOM 82 C SER A 6 -0.949 -2.564 0.080 1.00 0.00 C ATOM 83 O SER A 6 0.154 -2.437 -0.451 1.00 0.00 O ATOM 84 CB SER A 6 -1.490 -4.220 -1.712 1.00 0.00 C ATOM 85 OG SER A 6 -1.082 -5.460 -1.161 1.00 0.00 O ATOM 0 H SER A 6 -2.657 -1.404 -1.304 1.00 0.00 H new ATOM 0 HA SER A 6 -2.608 -3.911 0.095 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.235 -4.391 -2.489 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.639 -3.732 -2.188 1.00 0.00 H new ATOM 0 HG SER A 6 -0.716 -6.028 -1.870 1.00 0.00 H new ATOM 91 N ASP A 7 -1.249 -2.070 1.282 1.00 0.00 N ATOM 92 CA ASP A 7 -0.288 -1.316 2.095 1.00 0.00 C ATOM 93 C ASP A 7 1.154 -1.563 1.665 1.00 0.00 C ATOM 94 O ASP A 7 1.800 -0.671 1.116 1.00 0.00 O ATOM 95 CB ASP A 7 -0.454 -1.673 3.573 1.00 0.00 C ATOM 96 CG ASP A 7 -1.820 -1.294 4.112 1.00 0.00 C ATOM 97 OD1 ASP A 7 -2.819 -1.502 3.393 1.00 0.00 O ATOM 98 OD2 ASP A 7 -1.889 -0.791 5.253 1.00 0.00 O ATOM 0 H ASP A 7 -2.163 -2.180 1.721 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.500 -0.258 1.943 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.299 -2.744 3.704 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.316 -1.166 4.155 1.00 0.00 H new ATOM 103 N GLY A 8 1.648 -2.773 1.911 1.00 0.00 N ATOM 104 CA GLY A 8 3.009 -3.111 1.535 1.00 0.00 C ATOM 105 C GLY A 8 4.001 -2.877 2.659 1.00 0.00 C ATOM 106 O GLY A 8 3.635 -2.364 3.717 1.00 0.00 O ATOM 0 H GLY A 8 1.130 -3.526 2.364 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.049 -4.157 1.232 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.301 -2.517 0.669 1.00 0.00 H new ATOM 110 N PRO A 9 5.279 -3.246 2.458 1.00 0.00 N ATOM 111 CA PRO A 9 6.321 -3.068 3.472 1.00 0.00 C ATOM 112 C PRO A 9 6.804 -1.624 3.556 1.00 0.00 C ATOM 113 O PRO A 9 7.878 -1.287 3.057 1.00 0.00 O ATOM 114 CB PRO A 9 7.441 -3.981 2.975 1.00 0.00 C ATOM 115 CG PRO A 9 7.285 -3.986 1.494 1.00 0.00 C ATOM 116 CD PRO A 9 5.807 -3.866 1.227 1.00 0.00 C ATOM 0 HA PRO A 9 5.968 -3.306 4.476 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.421 -3.605 3.270 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.348 -4.985 3.388 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.831 -3.158 1.042 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.685 -4.904 1.063 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.607 -3.250 0.351 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.353 -4.840 1.042 1.00 0.00 H new ATOM 124 N CYS A 10 6.004 -0.774 4.190 1.00 0.00 N ATOM 125 CA CYS A 10 6.352 0.635 4.337 1.00 0.00 C ATOM 126 C CYS A 10 6.047 1.126 5.748 1.00 0.00 C ATOM 127 O CYS A 10 6.264 2.327 6.016 1.00 0.00 O ATOM 128 CB CYS A 10 5.590 1.478 3.314 1.00 0.00 C ATOM 129 SG CYS A 10 6.378 1.545 1.672 1.00 0.00 S ATOM 130 OXT CYS A 10 5.591 0.307 6.573 1.00 0.00 O ATOM 0 H CYS A 10 5.112 -1.035 4.610 1.00 0.00 H new ATOM 0 HA CYS A 10 7.422 0.741 4.159 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.583 1.076 3.206 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.489 2.493 3.698 1.00 0.00 H new TER 135 CYS A 10