USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 55 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 ASP N :NH3+ -157:sc= -6.24! (180deg=-6.9!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -4.19! C(o=-4.2!,f=-6.4!) USER MOD Single : A 9 SER OG : rot 180:sc= 0.00831 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.517 -1.197 3.966 1.00 0.00 N ATOM 2 CA ASP A 1 1.142 0.068 3.358 1.00 0.00 C ATOM 3 C ASP A 1 2.371 0.697 2.699 1.00 0.00 C ATOM 4 O ASP A 1 3.130 1.413 3.350 1.00 0.00 O ATOM 5 CB ASP A 1 0.613 1.049 4.406 1.00 0.00 C ATOM 6 CG ASP A 1 0.776 0.593 5.858 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.119 -0.144 6.326 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.793 0.989 6.467 1.00 0.00 O ATOM 0 H1 ASP A 1 0.674 -1.799 4.064 1.00 0.00 H new ATOM 0 H2 ASP A 1 2.217 -1.677 3.365 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.928 -1.022 4.905 1.00 0.00 H new ATOM 0 HA ASP A 1 0.361 -0.130 2.624 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.125 2.003 4.281 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.445 1.228 4.213 1.00 0.00 H new ATOM 12 N LYS A 2 2.528 0.410 1.416 1.00 0.00 N ATOM 13 CA LYS A 2 3.652 0.939 0.662 1.00 0.00 C ATOM 14 C LYS A 2 3.205 2.184 -0.105 1.00 0.00 C ATOM 15 O LYS A 2 3.411 2.280 -1.314 1.00 0.00 O ATOM 16 CB LYS A 2 4.258 -0.148 -0.229 1.00 0.00 C ATOM 17 CG LYS A 2 5.753 -0.316 0.051 1.00 0.00 C ATOM 18 CD LYS A 2 6.577 0.705 -0.736 1.00 0.00 C ATOM 19 CE LYS A 2 7.977 0.859 -0.138 1.00 0.00 C ATOM 20 NZ LYS A 2 8.819 1.713 -1.004 1.00 0.00 N ATOM 0 H LYS A 2 1.895 -0.183 0.879 1.00 0.00 H new ATOM 0 HA LYS A 2 4.451 1.249 1.336 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.744 -1.093 -0.056 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.107 0.110 -1.277 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.942 -0.197 1.118 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.066 -1.325 -0.217 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.655 0.390 -1.777 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.068 1.669 -0.732 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.907 1.297 0.858 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.440 -0.121 -0.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.766 1.807 -0.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.900 1.279 -1.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.384 2.654 -1.092 1.00 0.00 H new ATOM 30 N ASN A 3 2.601 3.107 0.630 1.00 0.00 N ATOM 31 CA ASN A 3 2.123 4.343 0.033 1.00 0.00 C ATOM 32 C ASN A 3 1.491 5.217 1.118 1.00 0.00 C ATOM 33 O ASN A 3 2.038 6.257 1.479 1.00 0.00 O ATOM 34 CB ASN A 3 1.059 4.066 -1.030 1.00 0.00 C ATOM 35 CG ASN A 3 1.696 3.868 -2.407 1.00 0.00 C ATOM 36 OD1 ASN A 3 2.827 4.253 -2.657 1.00 0.00 O ATOM 37 ND2 ASN A 3 0.911 3.247 -3.282 1.00 0.00 N ATOM 0 H ASN A 3 2.432 3.024 1.632 1.00 0.00 H new ATOM 0 HA ASN A 3 2.973 4.844 -0.430 1.00 0.00 H new ATOM 0 HB2 ASN A 3 0.491 3.177 -0.757 1.00 0.00 H new ATOM 0 HB3 ASN A 3 0.353 4.896 -1.068 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.245 3.066 -4.229 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -0.026 2.951 -3.007 1.00 0.00 H new ATOM 43 N GLY A 4 0.348 4.761 1.609 1.00 0.00 N ATOM 44 CA GLY A 4 -0.364 5.488 2.646 1.00 0.00 C ATOM 45 C GLY A 4 -1.827 5.045 2.721 1.00 0.00 C ATOM 46 O GLY A 4 -2.325 4.713 3.795 1.00 0.00 O ATOM 0 H GLY A 4 -0.103 3.897 1.308 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.120 5.322 3.609 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.314 6.558 2.444 1.00 0.00 H new ATOM 50 N ASP A 5 -2.474 5.053 1.565 1.00 0.00 N ATOM 51 CA ASP A 5 -3.870 4.657 1.486 1.00 0.00 C ATOM 52 C ASP A 5 -4.261 4.474 0.018 1.00 0.00 C ATOM 53 O ASP A 5 -3.410 4.530 -0.867 1.00 0.00 O ATOM 54 CB ASP A 5 -4.782 5.725 2.090 1.00 0.00 C ATOM 55 CG ASP A 5 -5.824 5.203 3.080 1.00 0.00 C ATOM 56 OD1 ASP A 5 -5.432 4.963 4.243 1.00 0.00 O ATOM 57 OD2 ASP A 5 -6.989 5.055 2.653 1.00 0.00 O ATOM 0 H ASP A 5 -2.057 5.327 0.675 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.988 3.727 2.043 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.163 6.466 2.595 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.299 6.240 1.280 1.00 0.00 H new ATOM 61 N GLY A 6 -5.552 4.261 -0.195 1.00 0.00 N ATOM 62 CA GLY A 6 -6.067 4.070 -1.540 1.00 0.00 C ATOM 63 C GLY A 6 -5.694 2.687 -2.079 1.00 0.00 C ATOM 64 O GLY A 6 -6.566 1.923 -2.490 1.00 0.00 O ATOM 0 H GLY A 6 -6.256 4.217 0.542 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.151 4.183 -1.538 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.668 4.841 -2.199 1.00 0.00 H new ATOM 68 N GLU A 7 -4.399 2.409 -2.060 1.00 0.00 N ATOM 69 CA GLU A 7 -3.902 1.132 -2.542 1.00 0.00 C ATOM 70 C GLU A 7 -2.589 0.776 -1.841 1.00 0.00 C ATOM 71 O GLU A 7 -2.018 1.600 -1.128 1.00 0.00 O ATOM 72 CB GLU A 7 -3.725 1.151 -4.061 1.00 0.00 C ATOM 73 CG GLU A 7 -3.978 -0.235 -4.660 1.00 0.00 C ATOM 74 CD GLU A 7 -5.192 -0.215 -5.590 1.00 0.00 C ATOM 75 OE1 GLU A 7 -6.319 -0.143 -5.053 1.00 0.00 O ATOM 76 OE2 GLU A 7 -4.967 -0.275 -6.819 1.00 0.00 O ATOM 0 H GLU A 7 -3.679 3.046 -1.719 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.638 0.364 -2.305 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.413 1.873 -4.502 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.716 1.480 -4.309 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.097 -0.563 -5.212 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.140 -0.957 -3.860 1.00 0.00 H new ATOM 81 N VAL A 8 -2.147 -0.452 -2.069 1.00 0.00 N ATOM 82 CA VAL A 8 -0.913 -0.928 -1.469 1.00 0.00 C ATOM 83 C VAL A 8 -0.797 -0.376 -0.046 1.00 0.00 C ATOM 84 O VAL A 8 0.307 -0.145 0.446 1.00 0.00 O ATOM 85 CB VAL A 8 0.278 -0.554 -2.354 1.00 0.00 C ATOM 86 CG1 VAL A 8 1.077 0.597 -1.740 1.00 0.00 C ATOM 87 CG2 VAL A 8 1.172 -1.768 -2.612 1.00 0.00 C ATOM 0 H VAL A 8 -2.622 -1.132 -2.662 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.918 -2.016 -1.397 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.111 -0.216 -3.314 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.918 0.843 -2.389 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.433 1.470 -1.633 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.450 0.299 -0.760 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.011 -1.475 -3.243 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.548 -2.151 -1.663 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.595 -2.545 -3.113 1.00 0.00 H new ATOM 97 N SER A 9 -1.951 -0.180 0.574 1.00 0.00 N ATOM 98 CA SER A 9 -1.993 0.341 1.929 1.00 0.00 C ATOM 99 C SER A 9 -1.901 -0.809 2.935 1.00 0.00 C ATOM 100 O SER A 9 -1.681 -0.582 4.124 1.00 0.00 O ATOM 101 CB SER A 9 -3.267 1.154 2.169 1.00 0.00 C ATOM 102 OG SER A 9 -3.970 1.413 0.957 1.00 0.00 O ATOM 0 H SER A 9 -2.864 -0.373 0.163 1.00 0.00 H new ATOM 0 HA SER A 9 -1.140 1.005 2.066 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.917 0.614 2.857 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.010 2.099 2.648 1.00 0.00 H new ATOM 0 HG SER A 9 -4.778 1.933 1.152 1.00 0.00 H new ATOM 107 N PHE A 10 -2.074 -2.017 2.420 1.00 0.00 N ATOM 108 CA PHE A 10 -2.012 -3.204 3.258 1.00 0.00 C ATOM 109 C PHE A 10 -0.652 -3.893 3.134 1.00 0.00 C ATOM 110 O PHE A 10 -0.436 -4.956 3.713 1.00 0.00 O ATOM 111 CB PHE A 10 -3.101 -4.158 2.763 1.00 0.00 C ATOM 112 CG PHE A 10 -3.407 -4.032 1.269 1.00 0.00 C ATOM 113 CD1 PHE A 10 -2.660 -4.717 0.362 1.00 0.00 C ATOM 114 CD2 PHE A 10 -4.425 -3.234 0.848 1.00 0.00 C ATOM 115 CE1 PHE A 10 -2.944 -4.601 -1.024 1.00 0.00 C ATOM 116 CE2 PHE A 10 -4.708 -3.117 -0.539 1.00 0.00 C ATOM 117 CZ PHE A 10 -3.962 -3.803 -1.445 1.00 0.00 C ATOM 0 H PHE A 10 -2.257 -2.200 1.433 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.156 -2.929 4.303 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.796 -5.183 2.976 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.015 -3.974 3.327 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.851 -5.349 0.696 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.018 -2.690 1.568 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.352 -5.146 -1.744 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.516 -2.483 -0.874 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.178 -3.714 -2.500 1.00 0.00 H new ATOM 126 N GLU A 11 0.230 -3.259 2.375 1.00 0.00 N ATOM 127 CA GLU A 11 1.563 -3.798 2.168 1.00 0.00 C ATOM 128 C GLU A 11 2.210 -4.147 3.511 1.00 0.00 C ATOM 129 O GLU A 11 1.559 -4.081 4.552 1.00 0.00 O ATOM 130 CB GLU A 11 2.434 -2.819 1.378 1.00 0.00 C ATOM 131 CG GLU A 11 1.957 -2.708 -0.072 1.00 0.00 C ATOM 132 CD GLU A 11 2.922 -3.420 -1.022 1.00 0.00 C ATOM 133 OE1 GLU A 11 4.109 -3.024 -1.027 1.00 0.00 O ATOM 134 OE2 GLU A 11 2.452 -4.342 -1.723 1.00 0.00 O ATOM 0 H GLU A 11 0.047 -2.377 1.896 1.00 0.00 H new ATOM 0 HA GLU A 11 1.476 -4.712 1.580 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.404 -1.837 1.851 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.472 -3.152 1.399 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.962 -3.143 -0.166 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.874 -1.658 -0.352 1.00 0.00 H new