USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 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+ 140:sc= -0.0482 (180deg=-1.35!) USER MOD Single : A 6 SER OG : rot 61:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.620 3.630 2.775 1.00 0.00 N ATOM 2 CA ALA A 1 3.359 4.328 2.413 1.00 0.00 C ATOM 3 C ALA A 1 2.279 3.330 2.006 1.00 0.00 C ATOM 4 O ALA A 1 1.725 3.415 0.910 1.00 0.00 O ATOM 5 CB ALA A 1 3.611 5.323 1.290 1.00 0.00 C ATOM 0 H1 ALA A 1 5.431 4.165 2.405 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.694 3.561 3.810 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.618 2.675 2.364 1.00 0.00 H new ATOM 0 HA ALA A 1 3.006 4.870 3.291 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.679 5.827 1.035 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.345 6.060 1.615 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.990 4.795 0.415 1.00 0.00 H new ATOM 13 N CYS A 2 1.996 2.377 2.897 1.00 0.00 N ATOM 14 CA CYS A 2 0.996 1.342 2.658 1.00 0.00 C ATOM 15 C CYS A 2 -0.165 1.863 1.810 1.00 0.00 C ATOM 16 O CYS A 2 -0.831 2.830 2.179 1.00 0.00 O ATOM 17 CB CYS A 2 0.455 0.793 3.986 1.00 0.00 C ATOM 18 SG CYS A 2 1.129 1.563 5.501 1.00 0.00 S ATOM 0 H CYS A 2 2.456 2.304 3.804 1.00 0.00 H new ATOM 0 HA CYS A 2 1.489 0.540 2.109 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.628 0.912 3.992 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.658 -0.277 4.024 1.00 0.00 H new ATOM 23 N LEU A 3 -0.398 1.215 0.673 1.00 0.00 N ATOM 24 CA LEU A 3 -1.474 1.614 -0.228 1.00 0.00 C ATOM 25 C LEU A 3 -2.688 0.700 -0.073 1.00 0.00 C ATOM 26 O LEU A 3 -2.549 -0.482 0.237 1.00 0.00 O ATOM 27 CB LEU A 3 -0.985 1.591 -1.676 1.00 0.00 C ATOM 28 CG LEU A 3 0.346 2.304 -1.920 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.508 1.445 -1.447 1.00 0.00 C ATOM 30 CD2 LEU A 3 0.502 2.647 -3.393 1.00 0.00 C ATOM 0 H LEU A 3 0.143 0.412 0.354 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.774 2.629 0.033 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.888 0.553 -1.994 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.746 2.048 -2.308 1.00 0.00 H new ATOM 0 HG LEU A 3 0.350 3.231 -1.347 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.446 1.969 -1.629 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.404 1.248 -0.380 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.508 0.501 -1.992 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.454 3.154 -3.550 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.477 1.732 -3.984 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.313 3.302 -3.702 1.00 0.00 H new ATOM 42 N PRO A 4 -3.902 1.237 -0.289 1.00 0.00 N ATOM 43 CA PRO A 4 -5.141 0.459 -0.171 1.00 0.00 C ATOM 44 C PRO A 4 -5.129 -0.784 -1.053 1.00 0.00 C ATOM 45 O PRO A 4 -5.180 -1.911 -0.558 1.00 0.00 O ATOM 46 CB PRO A 4 -6.224 1.434 -0.642 1.00 0.00 C ATOM 47 CG PRO A 4 -5.639 2.787 -0.428 1.00 0.00 C ATOM 48 CD PRO A 4 -4.163 2.638 -0.666 1.00 0.00 C ATOM 0 HA PRO A 4 -5.293 0.090 0.843 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.473 1.272 -1.691 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.145 1.307 -0.073 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.074 3.514 -1.114 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.838 3.144 0.583 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.901 2.831 -1.706 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.585 3.333 -0.058 1.00 0.00 H new ATOM 56 N TRP A 5 -5.063 -0.570 -2.362 1.00 0.00 N ATOM 57 CA TRP A 5 -5.045 -1.669 -3.321 1.00 0.00 C ATOM 58 C TRP A 5 -3.857 -2.599 -3.076 1.00 0.00 C ATOM 59 O TRP A 5 -3.860 -3.750 -3.513 1.00 0.00 O ATOM 60 CB TRP A 5 -4.997 -1.125 -4.751 1.00 0.00 C ATOM 61 CG TRP A 5 -4.062 0.034 -4.919 1.00 0.00 C ATOM 62 CD1 TRP A 5 -2.735 0.068 -4.604 1.00 0.00 C ATOM 63 CD2 TRP A 5 -4.385 1.330 -5.435 1.00 0.00 C ATOM 64 NE1 TRP A 5 -2.211 1.304 -4.898 1.00 0.00 N ATOM 65 CE2 TRP A 5 -3.205 2.096 -5.409 1.00 0.00 C ATOM 66 CE3 TRP A 5 -5.558 1.916 -5.920 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -3.164 3.417 -5.849 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -5.516 3.227 -6.356 1.00 0.00 C ATOM 69 CH2 TRP A 5 -4.327 3.965 -6.319 1.00 0.00 C ATOM 0 H TRP A 5 -5.021 0.357 -2.785 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.961 -2.245 -3.187 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.695 -1.926 -5.426 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.000 -0.819 -5.048 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.177 -0.756 -4.185 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.241 1.586 -4.759 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.480 1.355 -5.953 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -2.248 3.988 -5.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -6.416 3.690 -6.732 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -4.327 4.987 -6.668 1.00 0.00 H new ATOM 80 N SER A 6 -2.844 -2.095 -2.377 1.00 0.00 N ATOM 81 CA SER A 6 -1.654 -2.883 -2.078 1.00 0.00 C ATOM 82 C SER A 6 -0.842 -2.227 -0.968 1.00 0.00 C ATOM 83 O SER A 6 0.019 -1.387 -1.228 1.00 0.00 O ATOM 84 CB SER A 6 -0.792 -3.044 -3.332 1.00 0.00 C ATOM 85 OG SER A 6 -0.191 -1.814 -3.698 1.00 0.00 O ATOM 0 H SER A 6 -2.824 -1.145 -2.007 1.00 0.00 H new ATOM 0 HA SER A 6 -1.973 -3.869 -1.741 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.019 -3.791 -3.152 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.406 -3.412 -4.154 1.00 0.00 H new ATOM 0 HG SER A 6 0.393 -1.507 -2.973 1.00 0.00 H new ATOM 91 N ASP A 7 -1.128 -2.610 0.272 1.00 0.00 N ATOM 92 CA ASP A 7 -0.431 -2.052 1.425 1.00 0.00 C ATOM 93 C ASP A 7 1.080 -2.219 1.290 1.00 0.00 C ATOM 94 O ASP A 7 1.782 -1.288 0.895 1.00 0.00 O ATOM 95 CB ASP A 7 -0.921 -2.716 2.714 1.00 0.00 C ATOM 96 CG ASP A 7 -2.305 -2.247 3.117 1.00 0.00 C ATOM 97 OD1 ASP A 7 -2.424 -1.110 3.619 1.00 0.00 O ATOM 98 OD2 ASP A 7 -3.270 -3.018 2.930 1.00 0.00 O ATOM 0 H ASP A 7 -1.838 -3.305 0.504 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.652 -0.986 1.468 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.932 -3.798 2.581 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.219 -2.501 3.520 1.00 0.00 H new ATOM 103 N GLY A 8 1.575 -3.408 1.622 1.00 0.00 N ATOM 104 CA GLY A 8 3.000 -3.669 1.532 1.00 0.00 C ATOM 105 C GLY A 8 3.771 -3.063 2.691 1.00 0.00 C ATOM 106 O GLY A 8 3.172 -2.531 3.625 1.00 0.00 O ATOM 0 H GLY A 8 1.015 -4.194 1.951 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.169 -4.746 1.509 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.382 -3.266 0.594 1.00 0.00 H new ATOM 110 N PRO A 9 5.113 -3.128 2.658 1.00 0.00 N ATOM 111 CA PRO A 9 5.955 -2.575 3.724 1.00 0.00 C ATOM 112 C PRO A 9 5.881 -1.053 3.786 1.00 0.00 C ATOM 113 O PRO A 9 6.475 -0.358 2.961 1.00 0.00 O ATOM 114 CB PRO A 9 7.367 -3.026 3.338 1.00 0.00 C ATOM 115 CG PRO A 9 7.306 -3.257 1.868 1.00 0.00 C ATOM 116 CD PRO A 9 5.913 -3.743 1.583 1.00 0.00 C ATOM 0 HA PRO A 9 5.641 -2.918 4.710 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.107 -2.266 3.588 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.651 -3.934 3.869 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.519 -2.339 1.320 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.047 -3.993 1.558 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.571 -3.429 0.597 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.853 -4.831 1.609 1.00 0.00 H new ATOM 124 N CYS A 10 5.147 -0.540 4.768 1.00 0.00 N ATOM 125 CA CYS A 10 4.995 0.900 4.938 1.00 0.00 C ATOM 126 C CYS A 10 6.349 1.571 5.146 1.00 0.00 C ATOM 127 O CYS A 10 6.378 2.812 5.288 1.00 0.00 O ATOM 128 CB CYS A 10 4.077 1.201 6.125 1.00 0.00 C ATOM 129 SG CYS A 10 2.530 0.237 6.133 1.00 0.00 S ATOM 130 OXT CYS A 10 7.368 0.850 5.167 1.00 0.00 O ATOM 0 H CYS A 10 4.648 -1.101 5.459 1.00 0.00 H new ATOM 0 HA CYS A 10 4.547 1.301 4.029 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.620 1.004 7.049 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.831 2.263 6.120 1.00 0.00 H new TER 135 CYS A 10