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= 0.0259 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.270 0.366 5.913 1.00 0.00 N ATOM 2 CA ALA A 1 -0.303 0.176 4.556 1.00 0.00 C ATOM 3 C ALA A 1 0.095 1.320 3.629 1.00 0.00 C ATOM 4 O ALA A 1 -0.619 2.316 3.516 1.00 0.00 O ATOM 5 CB ALA A 1 -1.818 0.063 4.634 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.015 -0.425 6.524 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.308 0.398 5.850 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.080 1.258 6.316 1.00 0.00 H new ATOM 0 HA ALA A 1 0.099 -0.750 4.145 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.225 -0.076 3.632 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.088 -0.790 5.257 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.229 0.974 5.069 1.00 0.00 H new ATOM 13 N CYS A 2 1.240 1.171 2.970 1.00 0.00 N ATOM 14 CA CYS A 2 1.738 2.183 2.059 1.00 0.00 C ATOM 15 C CYS A 2 1.342 1.880 0.618 1.00 0.00 C ATOM 16 O CYS A 2 1.894 2.449 -0.324 1.00 0.00 O ATOM 17 CB CYS A 2 3.251 2.255 2.186 1.00 0.00 C ATOM 18 SG CYS A 2 3.891 3.886 2.686 1.00 0.00 S ATOM 0 H CYS A 2 1.841 0.351 3.054 1.00 0.00 H new ATOM 0 HA CYS A 2 1.295 3.143 2.323 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.578 1.512 2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.697 1.982 1.230 1.00 0.00 H new ATOM 23 N LEU A 3 0.384 0.983 0.459 1.00 0.00 N ATOM 24 CA LEU A 3 -0.096 0.596 -0.863 1.00 0.00 C ATOM 25 C LEU A 3 -1.545 1.044 -1.070 1.00 0.00 C ATOM 26 O LEU A 3 -2.432 0.665 -0.306 1.00 0.00 O ATOM 27 CB LEU A 3 0.015 -0.919 -1.045 1.00 0.00 C ATOM 28 CG LEU A 3 1.445 -1.464 -1.085 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.442 -2.951 -1.404 1.00 0.00 C ATOM 30 CD2 LEU A 3 2.278 -0.702 -2.105 1.00 0.00 C ATOM 0 H LEU A 3 -0.081 0.505 1.231 1.00 0.00 H new ATOM 0 HA LEU A 3 0.527 1.090 -1.608 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.521 -1.408 -0.231 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.489 -1.196 -1.971 1.00 0.00 H new ATOM 0 HG LEU A 3 1.893 -1.325 -0.101 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.467 -3.320 -1.428 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.882 -3.486 -0.638 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.975 -3.114 -2.375 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.291 -1.103 -2.120 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.831 -0.810 -3.093 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.309 0.353 -1.834 1.00 0.00 H new ATOM 42 N PRO A 4 -1.808 1.862 -2.107 1.00 0.00 N ATOM 43 CA PRO A 4 -3.160 2.359 -2.399 1.00 0.00 C ATOM 44 C PRO A 4 -4.163 1.238 -2.661 1.00 0.00 C ATOM 45 O PRO A 4 -5.373 1.458 -2.624 1.00 0.00 O ATOM 46 CB PRO A 4 -2.972 3.200 -3.667 1.00 0.00 C ATOM 47 CG PRO A 4 -1.523 3.540 -3.695 1.00 0.00 C ATOM 48 CD PRO A 4 -0.817 2.372 -3.071 1.00 0.00 C ATOM 0 HA PRO A 4 -3.568 2.913 -1.553 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.263 2.642 -4.557 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.588 4.099 -3.639 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.180 3.704 -4.716 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.326 4.458 -3.141 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.550 1.619 -3.812 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.107 2.675 -2.578 1.00 0.00 H new ATOM 56 N TRP A 5 -3.657 0.040 -2.938 1.00 0.00 N ATOM 57 CA TRP A 5 -4.519 -1.105 -3.220 1.00 0.00 C ATOM 58 C TRP A 5 -4.427 -2.160 -2.118 1.00 0.00 C ATOM 59 O TRP A 5 -5.313 -3.004 -1.983 1.00 0.00 O ATOM 60 CB TRP A 5 -4.157 -1.730 -4.575 1.00 0.00 C ATOM 61 CG TRP A 5 -2.849 -1.249 -5.134 1.00 0.00 C ATOM 62 CD1 TRP A 5 -1.599 -1.613 -4.724 1.00 0.00 C ATOM 63 CD2 TRP A 5 -2.665 -0.310 -6.199 1.00 0.00 C ATOM 64 NE1 TRP A 5 -0.649 -0.962 -5.472 1.00 0.00 N ATOM 65 CE2 TRP A 5 -1.278 -0.156 -6.384 1.00 0.00 C ATOM 66 CE3 TRP A 5 -3.537 0.414 -7.016 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -0.745 0.692 -7.352 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -3.007 1.256 -7.976 1.00 0.00 C ATOM 69 CH2 TRP A 5 -1.623 1.387 -8.138 1.00 0.00 C ATOM 0 H TRP A 5 -2.658 -0.164 -2.973 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.546 -0.742 -3.257 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.118 -2.814 -4.466 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -4.950 -1.510 -5.290 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -1.388 -2.311 -3.928 1.00 0.00 H new ATOM 0 HE1 TRP A 5 0.361 -1.062 -5.366 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -4.606 0.318 -6.900 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.323 0.797 -7.477 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -3.672 1.822 -8.611 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -1.240 2.051 -8.899 1.00 0.00 H new ATOM 80 N SER A 6 -3.354 -2.111 -1.335 1.00 0.00 N ATOM 81 CA SER A 6 -3.155 -3.065 -0.254 1.00 0.00 C ATOM 82 C SER A 6 -2.429 -2.399 0.915 1.00 0.00 C ATOM 83 O SER A 6 -2.659 -1.227 1.208 1.00 0.00 O ATOM 84 CB SER A 6 -2.368 -4.276 -0.769 1.00 0.00 C ATOM 85 OG SER A 6 -2.649 -5.432 0.001 1.00 0.00 O ATOM 0 H SER A 6 -2.610 -1.420 -1.430 1.00 0.00 H new ATOM 0 HA SER A 6 -4.126 -3.409 0.104 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.621 -4.461 -1.813 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.300 -4.062 -0.733 1.00 0.00 H new ATOM 0 HG SER A 6 -2.136 -6.190 -0.348 1.00 0.00 H new ATOM 91 N ASP A 7 -1.556 -3.146 1.578 1.00 0.00 N ATOM 92 CA ASP A 7 -0.801 -2.614 2.708 1.00 0.00 C ATOM 93 C ASP A 7 0.680 -2.488 2.359 1.00 0.00 C ATOM 94 O ASP A 7 1.147 -1.411 1.987 1.00 0.00 O ATOM 95 CB ASP A 7 -0.982 -3.497 3.951 1.00 0.00 C ATOM 96 CG ASP A 7 -1.264 -4.949 3.611 1.00 0.00 C ATOM 97 OD1 ASP A 7 -2.442 -5.283 3.365 1.00 0.00 O ATOM 98 OD2 ASP A 7 -0.306 -5.751 3.591 1.00 0.00 O ATOM 0 H ASP A 7 -1.352 -4.120 1.355 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.189 -1.620 2.932 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.082 -3.441 4.564 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.802 -3.105 4.552 1.00 0.00 H new ATOM 103 N GLY A 8 1.414 -3.593 2.474 1.00 0.00 N ATOM 104 CA GLY A 8 2.832 -3.582 2.161 1.00 0.00 C ATOM 105 C GLY A 8 3.593 -2.507 2.917 1.00 0.00 C ATOM 106 O GLY A 8 2.991 -1.686 3.608 1.00 0.00 O ATOM 0 H GLY A 8 1.051 -4.496 2.779 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.259 -4.557 2.397 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.962 -3.428 1.090 1.00 0.00 H new ATOM 110 N PRO A 9 4.933 -2.488 2.803 1.00 0.00 N ATOM 111 CA PRO A 9 5.769 -1.499 3.485 1.00 0.00 C ATOM 112 C PRO A 9 5.738 -0.140 2.793 1.00 0.00 C ATOM 113 O PRO A 9 4.926 0.092 1.897 1.00 0.00 O ATOM 114 CB PRO A 9 7.166 -2.111 3.399 1.00 0.00 C ATOM 115 CG PRO A 9 7.144 -2.915 2.144 1.00 0.00 C ATOM 116 CD PRO A 9 5.736 -3.432 2.001 1.00 0.00 C ATOM 0 HA PRO A 9 5.432 -1.306 4.503 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.936 -1.340 3.363 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.380 -2.735 4.267 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.424 -2.304 1.285 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.857 -3.737 2.196 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.418 -3.443 0.959 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.644 -4.452 2.373 1.00 0.00 H new ATOM 124 N CYS A 10 6.626 0.754 3.214 1.00 0.00 N ATOM 125 CA CYS A 10 6.700 2.090 2.632 1.00 0.00 C ATOM 126 C CYS A 10 7.975 2.257 1.812 1.00 0.00 C ATOM 127 O CYS A 10 7.926 2.014 0.587 1.00 0.00 O ATOM 128 CB CYS A 10 6.645 3.153 3.732 1.00 0.00 C ATOM 129 SG CYS A 10 4.968 3.489 4.360 1.00 0.00 S ATOM 130 OXT CYS A 10 9.012 2.629 2.400 1.00 0.00 O ATOM 0 H CYS A 10 7.304 0.578 3.955 1.00 0.00 H new ATOM 0 HA CYS A 10 5.844 2.218 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 10 7.275 2.834 4.562 1.00 0.00 H new ATOM 0 HB3 CYS A 10 7.070 4.080 3.348 1.00 0.00 H new TER 135 CYS A 10