USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 78 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 5 GLN : amide:sc= -0.267 K(o=-0.27,f=-1) USER MOD Single : A 9 HIS : no HD1:sc= -0.396! C(o=-0.4!,f=-3.4!) USER MOD Single : A 10 HIS : no HD1:sc= -0.514 X(o=-0.51,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -3.741 4.336 -0.502 1.00 0.00 N ATOM 23 CA CYS A 2 -2.625 3.632 0.195 1.00 0.00 C ATOM 24 C CYS A 2 -1.408 3.513 -0.730 1.00 0.00 C ATOM 25 O CYS A 2 -1.471 2.904 -1.779 1.00 0.00 O ATOM 26 CB CYS A 2 -3.185 2.249 0.532 1.00 0.00 C ATOM 27 SG CYS A 2 -3.832 1.472 -0.970 1.00 0.00 S ATOM 0 HA CYS A 2 -2.290 4.166 1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.404 1.626 0.968 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.976 2.338 1.277 1.00 0.00 H new ATOM 32 N VAL A 3 -0.300 4.089 -0.347 1.00 0.00 N ATOM 33 CA VAL A 3 0.923 4.008 -1.201 1.00 0.00 C ATOM 34 C VAL A 3 2.117 3.551 -0.367 1.00 0.00 C ATOM 35 O VAL A 3 3.260 3.653 -0.769 1.00 0.00 O ATOM 36 CB VAL A 3 1.135 5.429 -1.704 1.00 0.00 C ATOM 37 CG1 VAL A 3 2.516 5.546 -2.346 1.00 0.00 C ATOM 38 CG2 VAL A 3 0.061 5.772 -2.739 1.00 0.00 C ATOM 0 H VAL A 3 -0.188 4.613 0.521 1.00 0.00 H new ATOM 0 HA VAL A 3 0.816 3.294 -2.018 1.00 0.00 H new ATOM 0 HB VAL A 3 1.066 6.122 -0.865 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.665 6.564 -2.705 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.282 5.306 -1.608 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.588 4.852 -3.183 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.214 6.790 -3.098 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.128 5.078 -3.576 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.925 5.693 -2.280 1.00 0.00 H new ATOM 48 N VAL A 4 1.843 3.052 0.793 1.00 0.00 N ATOM 49 CA VAL A 4 2.936 2.575 1.693 1.00 0.00 C ATOM 50 C VAL A 4 3.546 1.280 1.163 1.00 0.00 C ATOM 51 O VAL A 4 3.026 0.656 0.258 1.00 0.00 O ATOM 52 CB VAL A 4 2.280 2.328 3.054 1.00 0.00 C ATOM 53 CG1 VAL A 4 0.951 1.593 2.867 1.00 0.00 C ATOM 54 CG2 VAL A 4 3.205 1.476 3.929 1.00 0.00 C ATOM 0 H VAL A 4 0.901 2.949 1.169 1.00 0.00 H new ATOM 0 HA VAL A 4 3.742 3.306 1.757 1.00 0.00 H new ATOM 0 HB VAL A 4 2.100 3.288 3.537 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.490 1.421 3.840 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.284 2.197 2.252 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.130 0.636 2.376 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.733 1.303 4.896 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.390 0.520 3.439 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.151 1.998 4.075 1.00 0.00 H new ATOM 64 N GLN A 5 4.651 0.880 1.728 1.00 0.00 N ATOM 65 CA GLN A 5 5.328 -0.372 1.280 1.00 0.00 C ATOM 66 C GLN A 5 5.237 -0.512 -0.233 1.00 0.00 C ATOM 67 O GLN A 5 4.316 -1.095 -0.767 1.00 0.00 O ATOM 68 CB GLN A 5 4.583 -1.513 1.944 1.00 0.00 C ATOM 69 CG GLN A 5 5.039 -1.655 3.397 1.00 0.00 C ATOM 70 CD GLN A 5 4.471 -2.950 3.981 1.00 0.00 C ATOM 71 OE1 GLN A 5 3.286 -3.200 3.895 1.00 0.00 O ATOM 72 NE2 GLN A 5 5.274 -3.792 4.575 1.00 0.00 N ATOM 0 H GLN A 5 5.120 1.371 2.489 1.00 0.00 H new ATOM 0 HA GLN A 5 6.384 -0.366 1.549 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.509 -1.329 1.907 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.766 -2.442 1.404 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.128 -1.666 3.449 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.700 -0.800 3.982 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.270 -3.583 4.648 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.905 -4.659 4.966 1.00 0.00 H new ATOM 81 N ASP A 6 6.192 0.018 -0.914 1.00 0.00 N ATOM 82 CA ASP A 6 6.199 -0.064 -2.401 1.00 0.00 C ATOM 83 C ASP A 6 6.500 -1.496 -2.851 1.00 0.00 C ATOM 84 O ASP A 6 6.254 -1.869 -3.980 1.00 0.00 O ATOM 85 CB ASP A 6 7.323 0.876 -2.827 1.00 0.00 C ATOM 86 CG ASP A 6 6.933 1.594 -4.121 1.00 0.00 C ATOM 87 OD1 ASP A 6 5.816 1.399 -4.570 1.00 0.00 O ATOM 88 OD2 ASP A 6 7.759 2.327 -4.640 1.00 0.00 O ATOM 0 H ASP A 6 6.985 0.514 -0.507 1.00 0.00 H new ATOM 0 HA ASP A 6 5.240 0.209 -2.840 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.518 1.605 -2.040 1.00 0.00 H new ATOM 0 HB3 ASP A 6 8.244 0.313 -2.976 1.00 0.00 H new ATOM 93 N TRP A 7 7.038 -2.294 -1.975 1.00 0.00 N ATOM 94 CA TRP A 7 7.371 -3.703 -2.339 1.00 0.00 C ATOM 95 C TRP A 7 6.595 -4.675 -1.451 1.00 0.00 C ATOM 96 O TRP A 7 6.562 -5.867 -1.690 1.00 0.00 O ATOM 97 CB TRP A 7 8.870 -3.834 -2.073 1.00 0.00 C ATOM 98 CG TRP A 7 9.247 -3.082 -0.833 1.00 0.00 C ATOM 99 CD1 TRP A 7 9.979 -1.949 -0.810 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.919 -3.383 0.551 1.00 0.00 C ATOM 101 NE1 TRP A 7 10.133 -1.539 0.503 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.496 -2.391 1.380 1.00 0.00 C ATOM 103 CE3 TRP A 7 8.187 -4.412 1.160 1.00 0.00 C ATOM 104 CZ2 TRP A 7 9.349 -2.423 2.768 1.00 0.00 C ATOM 105 CZ3 TRP A 7 8.036 -4.449 2.556 1.00 0.00 C ATOM 106 CH2 TRP A 7 8.618 -3.456 3.357 1.00 0.00 C ATOM 0 H TRP A 7 7.264 -2.032 -1.015 1.00 0.00 H new ATOM 0 HA TRP A 7 7.112 -3.933 -3.373 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.136 -4.885 -1.964 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.432 -3.450 -2.924 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.380 -1.444 -1.676 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.654 -0.709 0.787 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.736 -5.182 0.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.797 -1.655 3.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.469 -5.246 3.014 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.501 -3.490 4.430 1.00 0.00 H new ATOM 117 N GLY A 8 5.978 -4.169 -0.428 1.00 0.00 N ATOM 118 CA GLY A 8 5.204 -5.036 0.493 1.00 0.00 C ATOM 119 C GLY A 8 3.742 -4.591 0.481 1.00 0.00 C ATOM 120 O GLY A 8 3.294 -3.853 1.335 1.00 0.00 O ATOM 0 H GLY A 8 5.977 -3.178 -0.187 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.283 -6.079 0.185 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.610 -4.970 1.503 1.00 0.00 H new ATOM 124 N HIS A 9 3.002 -5.021 -0.500 1.00 0.00 N ATOM 125 CA HIS A 9 1.568 -4.609 -0.601 1.00 0.00 C ATOM 126 C HIS A 9 0.696 -5.402 0.380 1.00 0.00 C ATOM 127 O HIS A 9 1.070 -6.456 0.855 1.00 0.00 O ATOM 128 CB HIS A 9 1.159 -4.943 -2.039 1.00 0.00 C ATOM 129 CG HIS A 9 2.258 -4.552 -2.991 1.00 0.00 C ATOM 130 ND1 HIS A 9 2.414 -5.160 -4.227 1.00 0.00 N ATOM 131 CD2 HIS A 9 3.258 -3.616 -2.904 1.00 0.00 C ATOM 132 CE1 HIS A 9 3.471 -4.586 -4.830 1.00 0.00 C ATOM 133 NE2 HIS A 9 4.023 -3.639 -4.066 1.00 0.00 N ATOM 0 H HIS A 9 3.326 -5.643 -1.241 1.00 0.00 H new ATOM 0 HA HIS A 9 1.439 -3.554 -0.359 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.951 -6.009 -2.128 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.240 -4.417 -2.296 1.00 0.00 H new ATOM 0 HD2 HIS A 9 3.426 -2.961 -2.062 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.830 -4.858 -5.812 1.00 0.00 H new ATOM 0 HE2 HIS A 9 4.832 -3.058 -4.287 1.00 0.00 H new ATOM 141 N HIS A 10 -0.471 -4.891 0.680 1.00 0.00 N ATOM 142 CA HIS A 10 -1.389 -5.596 1.625 1.00 0.00 C ATOM 143 C HIS A 10 -2.717 -5.911 0.931 1.00 0.00 C ATOM 144 O HIS A 10 -2.975 -7.032 0.541 1.00 0.00 O ATOM 145 CB HIS A 10 -1.602 -4.612 2.777 1.00 0.00 C ATOM 146 CG HIS A 10 -1.297 -5.298 4.078 1.00 0.00 C ATOM 147 ND1 HIS A 10 -1.932 -4.955 5.262 1.00 0.00 N ATOM 148 CD2 HIS A 10 -0.432 -6.314 4.398 1.00 0.00 C ATOM 149 CE1 HIS A 10 -1.444 -5.751 6.230 1.00 0.00 C ATOM 150 NE2 HIS A 10 -0.525 -6.599 5.757 1.00 0.00 N ATOM 0 H HIS A 10 -0.829 -4.011 0.309 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.980 -6.545 1.972 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.957 -3.742 2.651 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.630 -4.250 2.776 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.222 -6.816 3.701 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.756 -5.710 7.263 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.004 -7.303 6.280 1.00 0.00 H new ATOM 158 N ARG A 11 -3.559 -4.927 0.767 1.00 0.00 N ATOM 159 CA ARG A 11 -4.858 -5.150 0.097 1.00 0.00 C ATOM 160 C ARG A 11 -5.586 -3.806 -0.024 1.00 0.00 C ATOM 161 O ARG A 11 -5.973 -3.190 0.950 1.00 0.00 O ATOM 162 CB ARG A 11 -5.585 -6.198 0.974 1.00 0.00 C ATOM 163 CG ARG A 11 -6.673 -5.580 1.860 1.00 0.00 C ATOM 164 CD ARG A 11 -6.078 -5.202 3.219 1.00 0.00 C ATOM 165 NE ARG A 11 -6.740 -3.921 3.588 1.00 0.00 N ATOM 166 CZ ARG A 11 -6.022 -2.846 3.774 1.00 0.00 C ATOM 167 NH1 ARG A 11 -4.906 -2.683 3.118 1.00 0.00 N ATOM 168 NH2 ARG A 11 -6.424 -1.931 4.614 1.00 0.00 N ATOM 0 H ARG A 11 -3.394 -3.969 1.075 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.787 -5.530 -0.922 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.033 -6.955 0.331 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.855 -6.707 1.604 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.091 -4.697 1.377 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.491 -6.287 1.994 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.272 -5.975 3.963 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.996 -5.083 3.157 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.754 -3.883 3.696 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.593 -3.396 2.459 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.346 -1.843 3.264 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.298 -2.056 5.124 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.864 -1.091 4.760 1.00 0.00 H new ATOM 182 N CYS A 12 -5.723 -3.325 -1.226 1.00 0.00 N ATOM 183 CA CYS A 12 -6.386 -2.010 -1.447 1.00 0.00 C ATOM 184 C CYS A 12 -7.404 -2.107 -2.590 1.00 0.00 C ATOM 185 O CYS A 12 -7.690 -3.177 -3.089 1.00 0.00 O ATOM 186 CB CYS A 12 -5.245 -1.067 -1.822 1.00 0.00 C ATOM 187 SG CYS A 12 -4.585 -0.289 -0.326 1.00 0.00 S ATOM 0 H CYS A 12 -5.401 -3.791 -2.074 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.936 -1.668 -0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.457 -1.619 -2.335 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.602 -0.304 -2.514 1.00 0.00 H new