USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 93 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 Set 1.1: A 8 CYS SG : rot -30:sc= 0.0153 USER MOD Set 1.2: A 11 ASN :FLIP amide:sc= -0.551 F(o=-2.3!,f=-0.87) USER MOD Set 1.3: A 12 ASN :FLIP amide:sc= -0.331 F(o=-2.6,f=-0.87) USER MOD Set 2.1: A 4 SER OG : rot 180:sc= 0.019 USER MOD Set 2.2: A 5 HIS : no HD1:sc= -1.45 K(o=-1.4,f=-3!) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0376 F(o=-1.7!,f=-0.038) USER MOD Single : A 14 HIS : no HD1:sc= -0.151 K(o=-0.15,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 2.679 4.516 3.747 1.00 0.00 N ATOM 21 CA CYS A 3 1.899 4.022 2.606 1.00 0.00 C ATOM 22 C CYS A 3 2.751 3.807 1.359 1.00 0.00 C ATOM 23 O CYS A 3 2.264 3.295 0.352 1.00 0.00 O ATOM 24 CB CYS A 3 0.750 4.981 2.295 1.00 0.00 C ATOM 25 SG CYS A 3 -0.565 4.964 3.553 1.00 0.00 S ATOM 0 HA CYS A 3 1.499 3.050 2.894 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.145 5.993 2.206 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.321 4.721 1.328 1.00 0.00 H new ATOM 30 N SER A 4 4.031 4.136 1.447 1.00 0.00 N ATOM 31 CA SER A 4 4.947 3.933 0.339 1.00 0.00 C ATOM 32 C SER A 4 5.768 2.655 0.510 1.00 0.00 C ATOM 33 O SER A 4 6.869 2.539 -0.027 1.00 0.00 O ATOM 34 CB SER A 4 5.861 5.145 0.204 1.00 0.00 C ATOM 35 OG SER A 4 6.217 5.652 1.481 1.00 0.00 O ATOM 0 H SER A 4 4.458 4.546 2.278 1.00 0.00 H new ATOM 0 HA SER A 4 4.361 3.818 -0.573 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.760 4.868 -0.346 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.360 5.922 -0.374 1.00 0.00 H new ATOM 0 HG SER A 4 6.805 6.428 1.372 1.00 0.00 H new ATOM 41 N HIS A 5 5.236 1.701 1.277 1.00 0.00 N ATOM 42 CA HIS A 5 5.934 0.441 1.528 1.00 0.00 C ATOM 43 C HIS A 5 4.978 -0.732 1.379 1.00 0.00 C ATOM 44 O HIS A 5 3.885 -0.719 1.948 1.00 0.00 O ATOM 45 CB HIS A 5 6.565 0.422 2.930 1.00 0.00 C ATOM 46 CG HIS A 5 7.468 1.582 3.162 1.00 0.00 C ATOM 47 ND1 HIS A 5 6.992 2.863 3.188 1.00 0.00 N ATOM 48 CD2 HIS A 5 8.815 1.677 3.241 1.00 0.00 C ATOM 49 CE1 HIS A 5 7.991 3.703 3.248 1.00 0.00 C ATOM 50 NE2 HIS A 5 9.120 3.017 3.291 1.00 0.00 N ATOM 0 H HIS A 5 4.327 1.778 1.733 1.00 0.00 H new ATOM 0 HA HIS A 5 6.732 0.352 0.791 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.775 0.424 3.681 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.126 -0.503 3.060 1.00 0.00 H new ATOM 0 HD2 HIS A 5 9.517 0.857 3.261 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.908 4.780 3.260 1.00 0.00 H new ATOM 0 HE2 HIS A 5 10.058 3.414 3.351 1.00 0.00 H new ATOM 59 N PRO A 6 5.363 -1.753 0.588 1.00 0.00 N ATOM 60 CA PRO A 6 4.519 -2.927 0.325 1.00 0.00 C ATOM 61 C PRO A 6 4.054 -3.628 1.598 1.00 0.00 C ATOM 62 O PRO A 6 2.926 -4.111 1.666 1.00 0.00 O ATOM 63 CB PRO A 6 5.423 -3.862 -0.498 1.00 0.00 C ATOM 64 CG PRO A 6 6.800 -3.299 -0.380 1.00 0.00 C ATOM 65 CD PRO A 6 6.633 -1.825 -0.148 1.00 0.00 C ATOM 0 HA PRO A 6 3.601 -2.640 -0.188 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.383 -4.882 -0.116 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.103 -3.899 -1.539 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.341 -3.764 0.444 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.376 -3.487 -1.286 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.459 -1.410 0.430 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.589 -1.270 -1.085 1.00 0.00 H new ATOM 73 N ALA A 7 4.923 -3.680 2.599 1.00 0.00 N ATOM 74 CA ALA A 7 4.589 -4.333 3.861 1.00 0.00 C ATOM 75 C ALA A 7 3.577 -3.515 4.653 1.00 0.00 C ATOM 76 O ALA A 7 2.685 -4.065 5.294 1.00 0.00 O ATOM 77 CB ALA A 7 5.840 -4.565 4.692 1.00 0.00 C ATOM 0 H ALA A 7 5.861 -3.280 2.564 1.00 0.00 H new ATOM 0 HA ALA A 7 4.139 -5.298 3.626 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.569 -5.053 5.629 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.532 -5.200 4.139 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.317 -3.609 4.906 1.00 0.00 H new ATOM 83 N CYS A 8 3.707 -2.198 4.584 1.00 0.00 N ATOM 84 CA CYS A 8 2.793 -1.300 5.281 1.00 0.00 C ATOM 85 C CYS A 8 1.433 -1.277 4.591 1.00 0.00 C ATOM 86 O CYS A 8 0.417 -0.949 5.204 1.00 0.00 O ATOM 87 CB CYS A 8 3.382 0.111 5.345 1.00 0.00 C ATOM 88 SG CYS A 8 2.424 1.281 6.364 1.00 0.00 S ATOM 0 H CYS A 8 4.438 -1.725 4.052 1.00 0.00 H new ATOM 0 HA CYS A 8 2.656 -1.668 6.298 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.396 0.051 5.739 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.457 0.507 4.332 1.00 0.00 H new ATOM 0 HG CYS A 8 1.166 0.953 6.334 1.00 0.00 H new ATOM 93 N ASN A 9 1.407 -1.704 3.337 1.00 0.00 N ATOM 94 CA ASN A 9 0.159 -1.797 2.588 1.00 0.00 C ATOM 95 C ASN A 9 -0.578 -3.095 2.908 1.00 0.00 C ATOM 96 O ASN A 9 -1.744 -3.259 2.554 1.00 0.00 O ATOM 97 CB ASN A 9 0.427 -1.709 1.084 1.00 0.00 C ATOM 98 CG ASN A 9 0.785 -0.311 0.622 1.00 0.00 C ATOM 99 OD1 ASN A 9 0.747 0.652 1.532 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.085 -0.096 -0.553 1.00 0.00 N flip ATOM 0 H ASN A 9 2.235 -1.992 2.815 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.471 -0.959 2.887 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.239 -2.389 0.826 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.457 -2.048 0.544 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.103 -0.864 -1.224 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.316 0.850 -0.856 1.00 0.00 H new ATOM 107 N VAL A 10 0.097 -4.011 3.594 1.00 0.00 N ATOM 108 CA VAL A 10 -0.519 -5.268 3.993 1.00 0.00 C ATOM 109 C VAL A 10 -1.391 -5.066 5.228 1.00 0.00 C ATOM 110 O VAL A 10 -2.567 -5.422 5.231 1.00 0.00 O ATOM 111 CB VAL A 10 0.542 -6.353 4.283 1.00 0.00 C ATOM 112 CG1 VAL A 10 -0.114 -7.675 4.650 1.00 0.00 C ATOM 113 CG2 VAL A 10 1.458 -6.535 3.087 1.00 0.00 C ATOM 0 H VAL A 10 1.069 -3.906 3.884 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.138 -5.606 3.162 1.00 0.00 H new ATOM 0 HB VAL A 10 1.138 -6.021 5.133 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.656 -8.420 4.849 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.728 -7.541 5.540 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.740 -8.012 3.824 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.199 -7.303 3.310 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.870 -6.838 2.221 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.964 -5.594 2.870 1.00 0.00 H new ATOM 123 N ASN A 11 -0.812 -4.482 6.273 1.00 0.00 N ATOM 124 CA ASN A 11 -1.547 -4.229 7.510 1.00 0.00 C ATOM 125 C ASN A 11 -2.520 -3.068 7.341 1.00 0.00 C ATOM 126 O ASN A 11 -3.585 -3.043 7.959 1.00 0.00 O ATOM 127 CB ASN A 11 -0.579 -3.954 8.663 1.00 0.00 C ATOM 128 CG ASN A 11 0.378 -2.821 8.368 1.00 0.00 C ATOM 129 OD1 ASN A 11 1.582 -3.163 7.939 1.00 0.00 O flip ATOM 130 ND2 ASN A 11 0.034 -1.653 8.488 1.00 0.00 N flip ATOM 0 H ASN A 11 0.161 -4.176 6.289 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.125 -5.122 7.747 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.149 -3.717 9.561 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.009 -4.858 8.876 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.903 -1.429 8.822 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.685 -0.903 8.254 1.00 0.00 H new ATOM 137 N ASN A 12 -2.196 -2.169 6.421 1.00 0.00 N ATOM 138 CA ASN A 12 -3.082 -1.068 6.056 1.00 0.00 C ATOM 139 C ASN A 12 -3.438 -1.162 4.573 1.00 0.00 C ATOM 140 O ASN A 12 -2.788 -0.541 3.734 1.00 0.00 O ATOM 141 CB ASN A 12 -2.421 0.271 6.366 1.00 0.00 C ATOM 142 CG ASN A 12 -2.352 0.572 7.849 1.00 0.00 C ATOM 143 OD1 ASN A 12 -1.159 0.873 8.341 1.00 0.00 O flip ATOM 144 ND2 ASN A 12 -3.371 0.557 8.542 1.00 0.00 N flip ATOM 0 H ASN A 12 -1.315 -2.181 5.907 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.998 -1.138 6.643 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.412 0.275 5.953 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.973 1.066 5.865 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.270 0.320 8.122 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.316 0.782 9.535 1.00 0.00 H new ATOM 151 N PRO A 13 -4.389 -2.055 4.221 1.00 0.00 N ATOM 152 CA PRO A 13 -4.691 -2.391 2.822 1.00 0.00 C ATOM 153 C PRO A 13 -5.533 -1.357 2.094 1.00 0.00 C ATOM 154 O PRO A 13 -5.171 -0.911 1.012 1.00 0.00 O ATOM 155 CB PRO A 13 -5.463 -3.715 2.913 1.00 0.00 C ATOM 156 CG PRO A 13 -5.333 -4.172 4.328 1.00 0.00 C ATOM 157 CD PRO A 13 -5.108 -2.939 5.150 1.00 0.00 C ATOM 0 HA PRO A 13 -3.767 -2.442 2.245 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.510 -3.575 2.643 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.052 -4.454 2.225 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.232 -4.696 4.651 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.502 -4.869 4.437 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.047 -2.498 5.483 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.521 -3.150 6.044 1.00 0.00 H new ATOM 165 N HIS A 14 -6.724 -1.096 2.606 1.00 0.00 N ATOM 166 CA HIS A 14 -7.676 -0.251 1.890 1.00 0.00 C ATOM 167 C HIS A 14 -7.645 1.180 2.401 1.00 0.00 C ATOM 168 O HIS A 14 -8.234 2.079 1.799 1.00 0.00 O ATOM 169 CB HIS A 14 -9.092 -0.829 1.987 1.00 0.00 C ATOM 170 CG HIS A 14 -9.530 -1.181 3.380 1.00 0.00 C ATOM 171 ND1 HIS A 14 -9.825 -0.240 4.345 1.00 0.00 N ATOM 172 CD2 HIS A 14 -9.716 -2.388 3.968 1.00 0.00 C ATOM 173 CE1 HIS A 14 -10.168 -0.855 5.465 1.00 0.00 C ATOM 174 NE2 HIS A 14 -10.113 -2.159 5.263 1.00 0.00 N ATOM 0 H HIS A 14 -7.056 -1.450 3.503 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.379 -0.234 0.841 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.794 -0.107 1.571 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.149 -1.723 1.366 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -9.577 -3.353 3.503 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -10.446 -0.372 6.390 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -10.329 -2.877 5.954 1.00 0.00 H new ATOM 183 N ILE A 15 -6.896 1.402 3.464 1.00 0.00 N ATOM 184 CA ILE A 15 -6.726 2.730 4.011 1.00 0.00 C ATOM 185 C ILE A 15 -5.413 3.338 3.555 1.00 0.00 C ATOM 186 O ILE A 15 -5.237 4.554 3.578 1.00 0.00 O ATOM 187 CB ILE A 15 -6.746 2.724 5.554 1.00 0.00 C ATOM 188 CG1 ILE A 15 -5.892 1.584 6.139 1.00 0.00 C ATOM 189 CG2 ILE A 15 -8.172 2.640 6.065 1.00 0.00 C ATOM 190 CD1 ILE A 15 -6.607 0.250 6.242 1.00 0.00 C ATOM 0 H ILE A 15 -6.393 0.672 3.968 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.563 3.324 3.645 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.305 3.662 5.890 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.004 1.459 5.520 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.550 1.876 7.132 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.168 2.637 7.155 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.738 3.500 5.707 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.635 1.723 5.701 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.931 -0.494 6.664 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.480 0.354 6.886 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.925 -0.070 5.250 1.00 0.00 H new ATOM 202 N CYS A 16 -4.439 2.477 3.341 1.00 0.00 N ATOM 203 CA CYS A 16 -3.080 2.924 3.107 1.00 0.00 C ATOM 204 C CYS A 16 -2.488 2.328 1.827 1.00 0.00 C ATOM 205 O CYS A 16 -1.494 2.834 1.301 1.00 0.00 O ATOM 206 CB CYS A 16 -2.242 2.548 4.322 1.00 0.00 C ATOM 207 SG CYS A 16 -0.496 3.059 4.252 1.00 0.00 S ATOM 0 H CYS A 16 -4.562 1.465 3.324 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.079 4.005 2.966 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.698 2.990 5.208 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.282 1.466 4.450 1.00 0.00 H new ATOM 212 N GLY A 17 -3.116 1.284 1.304 1.00 0.00 N ATOM 213 CA GLY A 17 -2.647 0.691 0.065 1.00 0.00 C ATOM 214 C GLY A 17 -3.648 0.860 -1.052 1.00 0.00 C ATOM 215 O GLY A 17 -3.282 0.912 -2.225 1.00 0.00 O ATOM 0 H GLY A 17 -3.938 0.838 1.712 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.701 1.150 -0.222 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.452 -0.370 0.221 1.00 0.00 H new