USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 130 hydrogens (27 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 NoAdj-H: A 3 CGUHE22 : A 3 CGUOE22 : A 3 CGU CD2 :(short bond) USER MOD NoAdj-H: A 3 CGUHE12 : A 3 CGUOE12 : A 3 CGU CD1 :(short bond) USER MOD NoAdj-H: A 3 CGU HN2 : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 3 CGU H : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 4 CGUHE22 : A 4 CGUOE22 : A 4 CGU CD2 :(short bond) USER MOD NoAdj-H: A 4 CGUHE12 : A 4 CGUOE12 : A 4 CGU CD1 :(short bond) USER MOD NoAdj-H: A 4 CGU HN2 : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 4 CGU H : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 7 CGUHE22 : A 7 CGUOE22 : A 7 CGU CD2 :(short bond) USER MOD NoAdj-H: A 7 CGUHE12 : A 7 CGUOE12 : A 7 CGU CD1 :(short bond) USER MOD NoAdj-H: A 7 CGU H : A 7 CGU N : A 6 GLN C :(H bumps) USER MOD NoAdj-H: A 10 CGUHE22 : A 10 CGUOE22 : A 10 CGU CD2 :(short bond) USER MOD NoAdj-H: A 10 CGUHE12 : A 10 CGUOE12 : A 10 CGU CD1 :(short bond) USER MOD NoAdj-H: A 10 CGU HN2 : A 10 CGU N : A 9 GLN C :(H bumps) USER MOD NoAdj-H: A 10 CGU H : A 10 CGU N : A 9 GLN C :(H bumps) USER MOD NoAdj-H: A 14 CGUHE22 : A 14 CGUOE22 : A 14 CGU CD2 :(short bond) USER MOD NoAdj-H: A 14 CGUHE12 : A 14 CGUOE12 : A 14 CGU CD1 :(short bond) USER MOD NoAdj-H: A 14 CGU HN2 : A 14 CGU N : A 13 ARG C :(H bumps) USER MOD NoAdj-H: A 14 CGU H : A 14 CGU N : A 13 ARG C :(H bumps) USER MOD Set 1.1: A 16 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 17 ASN : amide:sc= 0 X(o=0,f=0.00024) USER MOD Single : A 1 GLY N :NH3+ 161:sc=-0.00133 (180deg=-0.392) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 8 ASN : amide:sc= -0.056 X(o=-0.056,f=0.19) USER MOD Single : A 9 GLN : amide:sc= -0.291 X(o=-0.29,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 168:sc= -0.504 (180deg=-0.704) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.455 15.730 2.841 1.00 0.00 N ATOM 2 CA GLY A 1 -2.237 14.660 1.837 1.00 0.00 C ATOM 3 C GLY A 1 -2.402 13.330 2.494 1.00 0.00 C ATOM 4 O GLY A 1 -1.644 12.420 2.224 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.039 16.619 2.497 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.476 15.861 2.993 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.003 15.461 3.738 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.947 14.764 1.017 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.239 14.746 1.408 1.00 0.00 H new ATOM 10 N GLU A 2 -3.381 13.250 3.358 1.00 0.00 N ATOM 11 CA GLU A 2 -3.677 11.984 4.095 1.00 0.00 C ATOM 12 C GLU A 2 -4.789 11.143 3.432 1.00 0.00 C ATOM 13 O GLU A 2 -4.993 10.000 3.797 1.00 0.00 O ATOM 14 CB GLU A 2 -4.079 12.353 5.541 1.00 0.00 C ATOM 15 CG GLU A 2 -5.326 13.284 5.551 1.00 0.00 C ATOM 16 CD GLU A 2 -6.267 12.871 6.697 1.00 0.00 C ATOM 17 OE1 GLU A 2 -5.991 13.294 7.809 1.00 0.00 O ATOM 18 OE2 GLU A 2 -7.208 12.154 6.396 1.00 0.00 O ATOM 0 H GLU A 2 -4.001 14.026 3.589 1.00 0.00 H new ATOM 0 HA GLU A 2 -2.781 11.364 4.080 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -4.293 11.446 6.106 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -3.246 12.849 6.039 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.017 14.322 5.676 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.848 13.220 4.596 1.00 0.00 H new HETATM 25 N CGU A 3 -5.470 11.730 2.477 1.00 0.00 N HETATM 26 CA CGU A 3 -6.581 11.025 1.768 1.00 0.00 C HETATM 27 C CGU A 3 -6.110 9.905 0.846 1.00 0.00 C HETATM 28 O CGU A 3 -6.557 8.780 0.975 1.00 0.00 O HETATM 29 CB CGU A 3 -7.375 12.094 0.976 1.00 0.00 C HETATM 30 CG CGU A 3 -8.523 12.659 1.886 1.00 0.00 C HETATM 31 CD1 CGU A 3 -9.863 12.154 1.302 1.00 0.00 C HETATM 32 CD2 CGU A 3 -8.261 14.163 2.128 1.00 0.00 C HETATM 33 OE11 CGU A 3 -10.350 12.792 0.383 1.00 0.00 O HETATM 34 OE12 CGU A 3 -10.328 11.148 1.812 1.00 0.00 O HETATM 35 OE21 CGU A 3 -8.865 14.961 1.430 1.00 0.00 O HETATM 36 OE22 CGU A 3 -7.459 14.428 3.010 1.00 0.00 O HETATM 0 HG CGU A 3 -8.567 12.292 2.911 1.00 0.00 H new HETATM 0 HB3 CGU A 3 -6.712 12.900 0.663 1.00 0.00 H new HETATM 0 HB2 CGU A 3 -7.794 11.657 0.070 1.00 0.00 H new HETATM 0 HA CGU A 3 -7.206 10.530 2.511 1.00 0.00 H new HETATM 42 N CGU A 4 -5.222 10.238 -0.051 1.00 0.00 N HETATM 43 CA CGU A 4 -4.691 9.210 -1.005 1.00 0.00 C HETATM 44 C CGU A 4 -3.745 8.222 -0.293 1.00 0.00 C HETATM 45 O CGU A 4 -3.154 7.364 -0.918 1.00 0.00 O HETATM 46 CB CGU A 4 -3.967 9.965 -2.168 1.00 0.00 C HETATM 47 CG CGU A 4 -2.501 10.444 -1.859 1.00 0.00 C HETATM 48 CD1 CGU A 4 -2.434 11.064 -0.444 1.00 0.00 C HETATM 49 CD2 CGU A 4 -1.494 9.363 -2.349 1.00 0.00 C HETATM 50 OE11 CGU A 4 -2.987 12.143 -0.302 1.00 0.00 O HETATM 51 OE12 CGU A 4 -1.840 10.440 0.418 1.00 0.00 O HETATM 52 OE21 CGU A 4 -0.873 8.733 -1.509 1.00 0.00 O HETATM 53 OE22 CGU A 4 -1.398 9.224 -3.558 1.00 0.00 O HETATM 0 HG CGU A 4 -2.155 11.301 -2.437 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -3.940 9.312 -3.040 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -4.565 10.835 -2.440 1.00 0.00 H new HETATM 0 HA CGU A 4 -5.509 8.612 -1.407 1.00 0.00 H new ATOM 59 N LEU A 5 -3.642 8.389 1.003 1.00 0.00 N ATOM 60 CA LEU A 5 -2.773 7.530 1.863 1.00 0.00 C ATOM 61 C LEU A 5 -3.492 6.343 2.542 1.00 0.00 C ATOM 62 O LEU A 5 -2.865 5.336 2.808 1.00 0.00 O ATOM 63 CB LEU A 5 -2.109 8.514 2.916 1.00 0.00 C ATOM 64 CG LEU A 5 -2.283 8.121 4.428 1.00 0.00 C ATOM 65 CD1 LEU A 5 -1.454 6.856 4.792 1.00 0.00 C ATOM 66 CD2 LEU A 5 -1.828 9.305 5.326 1.00 0.00 C ATOM 0 H LEU A 5 -4.144 9.113 1.517 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.032 7.027 1.241 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.043 8.582 2.699 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.528 9.509 2.769 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.336 7.897 4.597 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.600 6.616 5.845 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.783 6.017 4.179 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.397 7.048 4.607 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.948 9.033 6.375 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.780 9.531 5.127 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.436 10.183 5.106 1.00 0.00 H new ATOM 78 N GLN A 6 -4.772 6.464 2.795 1.00 0.00 N ATOM 79 CA GLN A 6 -5.512 5.346 3.472 1.00 0.00 C ATOM 80 C GLN A 6 -6.027 4.250 2.543 1.00 0.00 C ATOM 81 O GLN A 6 -5.563 3.129 2.597 1.00 0.00 O ATOM 82 CB GLN A 6 -6.689 5.967 4.258 1.00 0.00 C ATOM 83 CG GLN A 6 -6.133 6.754 5.469 1.00 0.00 C ATOM 84 CD GLN A 6 -7.267 7.498 6.189 1.00 0.00 C ATOM 85 OE1 GLN A 6 -8.304 6.943 6.493 1.00 0.00 O ATOM 86 NE2 GLN A 6 -7.106 8.762 6.478 1.00 0.00 N ATOM 0 H GLN A 6 -5.336 7.282 2.565 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.797 4.841 4.122 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.264 6.630 3.611 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -7.368 5.185 4.598 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.641 6.070 6.161 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.378 7.465 5.133 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.239 9.236 6.227 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.848 9.275 6.955 1.00 0.00 H new HETATM 95 N CGU A 7 -6.976 4.622 1.727 1.00 0.00 N HETATM 96 CA CGU A 7 -7.609 3.695 0.740 1.00 0.00 C HETATM 97 C CGU A 7 -6.604 2.832 -0.044 1.00 0.00 C HETATM 98 O CGU A 7 -6.954 1.789 -0.562 1.00 0.00 O HETATM 99 CB CGU A 7 -8.469 4.575 -0.207 1.00 0.00 C HETATM 100 CG CGU A 7 -7.640 5.520 -1.188 1.00 0.00 C HETATM 101 CD1 CGU A 7 -7.376 4.840 -2.566 1.00 0.00 C HETATM 102 CD2 CGU A 7 -6.464 6.213 -0.464 1.00 0.00 C HETATM 103 OE11 CGU A 7 -7.738 3.690 -2.759 1.00 0.00 O HETATM 104 OE12 CGU A 7 -6.799 5.548 -3.377 1.00 0.00 O HETATM 105 OE21 CGU A 7 -6.720 7.056 0.378 1.00 0.00 O HETATM 106 OE22 CGU A 7 -5.353 5.855 -0.808 1.00 0.00 O HETATM 0 HN2 CGU A 7 -7.559 5.236 2.296 1.00 0.00 H new HETATM 0 HG CGU A 7 -8.246 6.377 -1.483 1.00 0.00 H new HETATM 0 HB3 CGU A 7 -9.105 3.923 -0.806 1.00 0.00 H new HETATM 0 HB2 CGU A 7 -9.130 5.196 0.399 1.00 0.00 H new HETATM 0 HA CGU A 7 -8.218 2.966 1.274 1.00 0.00 H new ATOM 112 N ASN A 8 -5.386 3.300 -0.095 1.00 0.00 N ATOM 113 CA ASN A 8 -4.296 2.584 -0.812 1.00 0.00 C ATOM 114 C ASN A 8 -3.803 1.489 0.121 1.00 0.00 C ATOM 115 O ASN A 8 -3.711 0.343 -0.265 1.00 0.00 O ATOM 116 CB ASN A 8 -3.155 3.569 -1.131 1.00 0.00 C ATOM 117 CG ASN A 8 -3.179 3.914 -2.624 1.00 0.00 C ATOM 118 OD1 ASN A 8 -3.431 5.040 -3.012 1.00 0.00 O ATOM 119 ND2 ASN A 8 -2.920 2.970 -3.485 1.00 0.00 N ATOM 0 H ASN A 8 -5.095 4.174 0.344 1.00 0.00 H new ATOM 0 HA ASN A 8 -4.648 2.160 -1.753 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.266 4.475 -0.536 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.195 3.128 -0.864 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -2.928 3.175 -4.484 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.709 2.027 -3.159 1.00 0.00 H new ATOM 126 N GLN A 9 -3.501 1.879 1.333 1.00 0.00 N ATOM 127 CA GLN A 9 -3.007 0.890 2.341 1.00 0.00 C ATOM 128 C GLN A 9 -4.050 -0.208 2.543 1.00 0.00 C ATOM 129 O GLN A 9 -3.717 -1.300 2.956 1.00 0.00 O ATOM 130 CB GLN A 9 -2.744 1.613 3.682 1.00 0.00 C ATOM 131 CG GLN A 9 -1.406 2.381 3.610 1.00 0.00 C ATOM 132 CD GLN A 9 -1.120 3.090 4.946 1.00 0.00 C ATOM 133 OE1 GLN A 9 -0.001 3.109 5.420 1.00 0.00 O ATOM 134 NE2 GLN A 9 -2.088 3.685 5.589 1.00 0.00 N ATOM 0 H GLN A 9 -3.575 2.839 1.669 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.081 0.440 1.983 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.559 2.304 3.899 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.715 0.889 4.496 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.595 1.691 3.377 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.443 3.113 2.803 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.033 3.679 5.206 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.899 4.156 6.474 1.00 0.00 H new HETATM 143 N CGU A 10 -5.281 0.116 2.242 1.00 0.00 N HETATM 144 CA CGU A 10 -6.375 -0.878 2.395 1.00 0.00 C HETATM 145 C CGU A 10 -6.352 -1.819 1.200 1.00 0.00 C HETATM 146 O CGU A 10 -6.177 -3.007 1.359 1.00 0.00 O HETATM 147 CB CGU A 10 -7.730 -0.153 2.456 1.00 0.00 C HETATM 148 CG CGU A 10 -8.142 0.052 3.932 1.00 0.00 C HETATM 149 CD1 CGU A 10 -7.278 1.207 4.498 1.00 0.00 C HETATM 150 CD2 CGU A 10 -9.686 0.095 3.960 1.00 0.00 C HETATM 151 OE11 CGU A 10 -6.240 0.886 5.055 1.00 0.00 O HETATM 152 OE12 CGU A 10 -7.692 2.343 4.343 1.00 0.00 O HETATM 153 OE21 CGU A 10 -10.218 1.187 3.852 1.00 0.00 O HETATM 154 OE22 CGU A 10 -10.248 -0.982 4.085 1.00 0.00 O HETATM 0 HG CGU A 10 -7.924 -0.745 4.643 1.00 0.00 H new HETATM 0 HB3 CGU A 10 -7.662 0.810 1.950 1.00 0.00 H new HETATM 0 HB2 CGU A 10 -8.489 -0.735 1.933 1.00 0.00 H new HETATM 0 HA CGU A 10 -6.234 -1.444 3.316 1.00 0.00 H new ATOM 160 N LEU A 11 -6.514 -1.259 0.031 1.00 0.00 N ATOM 161 CA LEU A 11 -6.513 -2.094 -1.205 1.00 0.00 C ATOM 162 C LEU A 11 -5.194 -2.862 -1.364 1.00 0.00 C ATOM 163 O LEU A 11 -5.144 -3.826 -2.099 1.00 0.00 O ATOM 164 CB LEU A 11 -6.796 -1.145 -2.424 1.00 0.00 C ATOM 165 CG LEU A 11 -5.539 -0.414 -2.985 1.00 0.00 C ATOM 166 CD1 LEU A 11 -4.764 -1.332 -3.967 1.00 0.00 C ATOM 167 CD2 LEU A 11 -6.009 0.845 -3.749 1.00 0.00 C ATOM 0 H LEU A 11 -6.647 -0.259 -0.121 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.291 -2.855 -1.146 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.247 -1.730 -3.225 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.530 -0.398 -2.123 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.880 -0.149 -2.158 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.890 -0.803 -4.347 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.443 -2.234 -3.446 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.413 -1.605 -4.799 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.143 1.372 -4.150 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.665 0.550 -4.568 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.550 1.502 -3.069 1.00 0.00 H new ATOM 179 N ILE A 12 -4.169 -2.419 -0.671 1.00 0.00 N ATOM 180 CA ILE A 12 -2.842 -3.108 -0.760 1.00 0.00 C ATOM 181 C ILE A 12 -2.797 -4.249 0.264 1.00 0.00 C ATOM 182 O ILE A 12 -2.392 -5.351 -0.051 1.00 0.00 O ATOM 183 CB ILE A 12 -1.727 -2.058 -0.483 1.00 0.00 C ATOM 184 CG1 ILE A 12 -1.542 -1.141 -1.732 1.00 0.00 C ATOM 185 CG2 ILE A 12 -0.382 -2.730 -0.088 1.00 0.00 C ATOM 186 CD1 ILE A 12 -0.838 -1.867 -2.904 1.00 0.00 C ATOM 0 H ILE A 12 -4.195 -1.611 -0.049 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.689 -3.536 -1.751 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.040 -1.450 0.365 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -2.517 -0.784 -2.064 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.960 -0.263 -1.451 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.368 -1.961 0.096 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.523 -3.323 0.815 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.047 -3.377 -0.898 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.735 -1.183 -3.746 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.149 -2.201 -2.585 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.432 -2.729 -3.207 1.00 0.00 H new ATOM 198 N ARG A 13 -3.218 -3.945 1.465 1.00 0.00 N ATOM 199 CA ARG A 13 -3.222 -4.967 2.559 1.00 0.00 C ATOM 200 C ARG A 13 -4.228 -6.088 2.262 1.00 0.00 C ATOM 201 O ARG A 13 -3.990 -7.236 2.586 1.00 0.00 O ATOM 202 CB ARG A 13 -3.591 -4.270 3.887 1.00 0.00 C ATOM 203 CG ARG A 13 -3.135 -5.130 5.109 1.00 0.00 C ATOM 204 CD ARG A 13 -2.154 -4.330 6.001 1.00 0.00 C ATOM 205 NE ARG A 13 -1.045 -3.820 5.127 1.00 0.00 N ATOM 206 CZ ARG A 13 0.227 -3.872 5.451 1.00 0.00 C ATOM 207 NH1 ARG A 13 0.630 -4.385 6.586 1.00 0.00 N ATOM 208 NH2 ARG A 13 1.081 -3.389 4.589 1.00 0.00 N ATOM 0 H ARG A 13 -3.562 -3.025 1.738 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.231 -5.416 2.631 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.120 -3.288 3.931 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.668 -4.109 3.931 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.004 -5.431 5.694 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.655 -6.044 4.759 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.669 -3.501 6.486 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.755 -4.964 6.793 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.294 -3.408 4.228 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.051 -4.759 7.247 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.625 -4.411 6.809 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.749 -2.994 3.709 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.080 -3.407 4.796 1.00 0.00 H new HETATM 222 N CGU A 14 -5.319 -5.709 1.647 1.00 0.00 N HETATM 223 CA CGU A 14 -6.392 -6.688 1.295 1.00 0.00 C HETATM 224 C CGU A 14 -6.104 -7.419 -0.030 1.00 0.00 C HETATM 225 O CGU A 14 -6.879 -8.261 -0.442 1.00 0.00 O HETATM 226 CB CGU A 14 -7.734 -5.908 1.223 1.00 0.00 C HETATM 227 CG CGU A 14 -8.279 -5.649 2.681 1.00 0.00 C HETATM 228 CD1 CGU A 14 -9.698 -6.247 2.774 1.00 0.00 C HETATM 229 CD2 CGU A 14 -8.055 -4.165 3.059 1.00 0.00 C HETATM 230 OE11 CGU A 14 -10.620 -5.535 2.406 1.00 0.00 O HETATM 231 OE12 CGU A 14 -9.781 -7.384 3.208 1.00 0.00 O HETATM 232 OE21 CGU A 14 -7.159 -3.932 3.854 1.00 0.00 O HETATM 233 OE22 CGU A 14 -8.787 -3.337 2.536 1.00 0.00 O HETATM 0 HG CGU A 14 -7.732 -6.167 3.469 1.00 0.00 H new HETATM 0 HB3 CGU A 14 -7.587 -4.960 0.706 1.00 0.00 H new HETATM 0 HB2 CGU A 14 -8.465 -6.475 0.647 1.00 0.00 H new HETATM 0 HA CGU A 14 -6.439 -7.465 2.058 1.00 0.00 H new ATOM 239 N LYS A 15 -5.000 -7.084 -0.655 1.00 0.00 N ATOM 240 CA LYS A 15 -4.613 -7.727 -1.955 1.00 0.00 C ATOM 241 C LYS A 15 -3.726 -8.971 -1.771 1.00 0.00 C ATOM 242 O LYS A 15 -3.219 -9.498 -2.744 1.00 0.00 O ATOM 243 CB LYS A 15 -3.866 -6.678 -2.816 1.00 0.00 C ATOM 244 CG LYS A 15 -4.555 -6.517 -4.192 1.00 0.00 C ATOM 245 CD LYS A 15 -6.010 -5.981 -4.026 1.00 0.00 C ATOM 246 CE LYS A 15 -6.227 -4.744 -4.915 1.00 0.00 C ATOM 247 NZ LYS A 15 -7.365 -3.941 -4.389 1.00 0.00 N ATOM 0 H LYS A 15 -4.341 -6.383 -0.316 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.526 -8.066 -2.445 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.848 -5.719 -2.297 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.829 -6.985 -2.955 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.979 -5.831 -4.814 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.573 -7.477 -4.709 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.725 -6.760 -4.293 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.194 -5.724 -2.983 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.322 -4.138 -4.938 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.430 -5.052 -5.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.382 -3.014 -4.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.258 -4.441 -4.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.251 -3.807 -3.364 1.00 0.00 H new ATOM 261 N SER A 16 -3.561 -9.407 -0.546 1.00 0.00 N ATOM 262 CA SER A 16 -2.715 -10.611 -0.264 1.00 0.00 C ATOM 263 C SER A 16 -3.161 -11.808 -1.127 1.00 0.00 C ATOM 264 O SER A 16 -4.264 -12.299 -0.984 1.00 0.00 O ATOM 265 CB SER A 16 -2.841 -10.944 1.231 1.00 0.00 C ATOM 266 OG SER A 16 -1.850 -11.937 1.459 1.00 0.00 O ATOM 0 H SER A 16 -3.980 -8.977 0.279 1.00 0.00 H new ATOM 0 HA SER A 16 -1.675 -10.400 -0.514 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.670 -10.063 1.850 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.837 -11.315 1.473 1.00 0.00 H new ATOM 0 HG SER A 16 -1.866 -12.204 2.402 1.00 0.00 H new ATOM 272 N ASN A 17 -2.272 -12.223 -1.997 1.00 0.00 N ATOM 273 CA ASN A 17 -2.532 -13.373 -2.923 1.00 0.00 C ATOM 274 C ASN A 17 -3.789 -13.119 -3.776 1.00 0.00 C ATOM 275 O ASN A 17 -4.675 -13.944 -3.892 1.00 0.00 O ATOM 276 CB ASN A 17 -2.704 -14.673 -2.088 1.00 0.00 C ATOM 277 CG ASN A 17 -1.554 -14.792 -1.081 1.00 0.00 C ATOM 278 OD1 ASN A 17 -0.396 -14.859 -1.444 1.00 0.00 O ATOM 279 ND2 ASN A 17 -1.828 -14.817 0.195 1.00 0.00 N ATOM 0 H ASN A 17 -1.350 -11.800 -2.107 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.684 -13.481 -3.599 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.660 -14.657 -1.564 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.716 -15.542 -2.746 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.073 -14.892 0.877 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.797 -14.761 0.510 1.00 0.00 H new HETATM 286 N NH2 A 18 -3.899 -11.975 -4.393 1.00 0.00 N TER 289 NH2 A 18