USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 314 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 32 HIS : no HD1:sc= 0.137 K(o=-1.9,f=-3.5) USER MOD Set 1.2: A 33 ASN :FLIP amide:sc= -2.01 F(o=-3,f=-1.9) USER MOD Set 2.1: A 17 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 18 MET CE :methyl 168:sc=-0.00111 (180deg=-0.101) USER MOD Single : A 1 ALA N :NH3+ 142:sc= 0.014 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 MET CE :methyl 178:sc= 0 (180deg=-0.00381) USER MOD Single : A 9 HIS : no HD1:sc= -0.379 K(o=-0.38,f=-1.6) USER MOD Single : A 10 ASN : amide:sc= -1.93 K(o=-1.9,f=-8.6!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 104:sc= 0.145 USER MOD Single : A 26 LYS NZ :NH3+ -145:sc= -0.12 (180deg=-0.805) USER MOD Single : A 27 LYS NZ :NH3+ 140:sc= -0.0131 (180deg=-0.766) USER MOD Single : A 29 GLN : amide:sc= 0.199 X(o=0.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.804 24.299 -1.493 1.00 0.00 N ATOM 2 CA ALA A 1 -6.553 23.288 -0.677 1.00 0.00 C ATOM 3 C ALA A 1 -6.302 21.868 -1.224 1.00 0.00 C ATOM 4 O ALA A 1 -6.237 21.664 -2.427 1.00 0.00 O ATOM 5 CB ALA A 1 -8.056 23.596 -0.724 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.383 25.156 -1.601 1.00 0.00 H new ATOM 0 H2 ALA A 1 -4.914 24.541 -1.013 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.595 23.902 -2.431 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.202 23.339 0.354 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -8.597 22.859 -0.130 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.236 24.592 -0.319 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -8.404 23.556 -1.756 1.00 0.00 H new ATOM 13 N VAL A 2 -6.169 20.891 -0.341 1.00 0.00 N ATOM 14 CA VAL A 2 -5.925 19.467 -0.784 1.00 0.00 C ATOM 15 C VAL A 2 -7.228 18.803 -1.298 1.00 0.00 C ATOM 16 O VAL A 2 -7.156 17.888 -2.091 1.00 0.00 O ATOM 17 CB VAL A 2 -5.340 18.632 0.390 1.00 0.00 C ATOM 18 CG1 VAL A 2 -6.330 18.553 1.571 1.00 0.00 C ATOM 19 CG2 VAL A 2 -5.024 17.206 -0.094 1.00 0.00 C ATOM 0 H VAL A 2 -6.219 21.020 0.670 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.208 19.493 -1.605 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.430 19.126 0.731 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.891 17.963 2.375 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.544 19.558 1.934 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.255 18.082 1.239 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -4.614 16.624 0.732 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.938 16.733 -0.453 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.296 17.250 -0.904 1.00 0.00 H new ATOM 29 N SER A 3 -8.399 19.232 -0.818 1.00 0.00 N ATOM 30 CA SER A 3 -9.726 18.618 -1.224 1.00 0.00 C ATOM 31 C SER A 3 -10.033 17.340 -0.395 1.00 0.00 C ATOM 32 O SER A 3 -11.153 16.859 -0.439 1.00 0.00 O ATOM 33 CB SER A 3 -9.771 18.289 -2.730 1.00 0.00 C ATOM 34 OG SER A 3 -11.115 18.364 -3.189 1.00 0.00 O ATOM 0 H SER A 3 -8.485 19.997 -0.149 1.00 0.00 H new ATOM 0 HA SER A 3 -10.492 19.365 -1.016 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.146 18.988 -3.285 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.369 17.291 -2.908 1.00 0.00 H new ATOM 0 HG SER A 3 -11.146 18.157 -4.146 1.00 0.00 H new ATOM 40 N GLU A 4 -9.058 16.790 0.354 1.00 0.00 N ATOM 41 CA GLU A 4 -9.248 15.544 1.208 1.00 0.00 C ATOM 42 C GLU A 4 -9.239 14.266 0.346 1.00 0.00 C ATOM 43 O GLU A 4 -8.556 13.311 0.677 1.00 0.00 O ATOM 44 CB GLU A 4 -10.542 15.616 2.054 1.00 0.00 C ATOM 45 CG GLU A 4 -10.543 16.897 2.911 1.00 0.00 C ATOM 46 CD GLU A 4 -9.455 16.818 3.991 1.00 0.00 C ATOM 47 OE1 GLU A 4 -9.708 16.216 5.023 1.00 0.00 O ATOM 48 OE2 GLU A 4 -8.386 17.365 3.767 1.00 0.00 O ATOM 0 H GLU A 4 -8.114 17.174 0.402 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.403 15.501 1.895 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.414 15.606 1.400 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.615 14.739 2.697 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.372 17.767 2.277 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.519 17.029 3.378 1.00 0.00 H new ATOM 55 N ILE A 5 -9.961 14.252 -0.763 1.00 0.00 N ATOM 56 CA ILE A 5 -9.979 13.049 -1.676 1.00 0.00 C ATOM 57 C ILE A 5 -8.638 12.985 -2.431 1.00 0.00 C ATOM 58 O ILE A 5 -8.131 11.902 -2.683 1.00 0.00 O ATOM 59 CB ILE A 5 -11.149 13.154 -2.687 1.00 0.00 C ATOM 60 CG1 ILE A 5 -12.491 13.419 -1.959 1.00 0.00 C ATOM 61 CG2 ILE A 5 -11.258 11.857 -3.506 1.00 0.00 C ATOM 62 CD1 ILE A 5 -12.795 12.313 -0.931 1.00 0.00 C ATOM 0 H ILE A 5 -10.543 15.029 -1.076 1.00 0.00 H new ATOM 0 HA ILE A 5 -10.119 12.144 -1.084 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.943 13.991 -3.354 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -12.450 14.385 -1.456 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -13.299 13.473 -2.689 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.083 11.941 -4.213 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.329 11.692 -4.051 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.440 11.017 -2.835 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -13.743 12.526 -0.436 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.860 11.351 -1.440 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.998 12.278 -0.188 1.00 0.00 H new ATOM 74 N GLN A 6 -8.046 14.139 -2.757 1.00 0.00 N ATOM 75 CA GLN A 6 -6.707 14.161 -3.443 1.00 0.00 C ATOM 76 C GLN A 6 -5.717 13.402 -2.539 1.00 0.00 C ATOM 77 O GLN A 6 -5.117 12.427 -2.960 1.00 0.00 O ATOM 78 CB GLN A 6 -6.249 15.617 -3.637 1.00 0.00 C ATOM 79 CG GLN A 6 -5.111 15.683 -4.668 1.00 0.00 C ATOM 80 CD GLN A 6 -5.603 16.386 -5.939 1.00 0.00 C ATOM 81 OE1 GLN A 6 -5.344 17.554 -6.138 1.00 0.00 O ATOM 82 NE2 GLN A 6 -6.305 15.720 -6.818 1.00 0.00 N ATOM 0 H GLN A 6 -8.444 15.060 -2.572 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.761 13.691 -4.425 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.088 16.228 -3.971 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.912 16.030 -2.686 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.260 16.221 -4.250 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.766 14.677 -4.908 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.526 14.737 -6.656 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.632 16.183 -7.666 1.00 0.00 H new ATOM 91 N PHE A 7 -5.621 13.804 -1.272 1.00 0.00 N ATOM 92 CA PHE A 7 -4.750 13.072 -0.286 1.00 0.00 C ATOM 93 C PHE A 7 -5.411 11.736 0.038 1.00 0.00 C ATOM 94 O PHE A 7 -6.540 11.507 -0.362 1.00 0.00 O ATOM 95 CB PHE A 7 -4.610 13.878 0.998 1.00 0.00 C ATOM 96 CG PHE A 7 -3.144 14.073 1.314 1.00 0.00 C ATOM 97 CD1 PHE A 7 -2.382 14.994 0.585 1.00 0.00 C ATOM 98 CD2 PHE A 7 -2.546 13.320 2.332 1.00 0.00 C ATOM 99 CE1 PHE A 7 -1.024 15.162 0.873 1.00 0.00 C ATOM 100 CE2 PHE A 7 -1.188 13.490 2.622 1.00 0.00 C ATOM 101 CZ PHE A 7 -0.427 14.411 1.892 1.00 0.00 C ATOM 0 H PHE A 7 -6.113 14.610 -0.888 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.760 12.922 -0.717 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -5.101 14.845 0.888 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.105 13.361 1.820 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.843 15.575 -0.200 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -3.133 12.608 2.893 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.436 15.871 0.309 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.727 12.911 3.409 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.621 14.542 2.115 1.00 0.00 H new ATOM 111 N MET A 8 -4.709 10.831 0.711 1.00 0.00 N ATOM 112 CA MET A 8 -5.260 9.451 1.030 1.00 0.00 C ATOM 113 C MET A 8 -5.183 8.590 -0.246 1.00 0.00 C ATOM 114 O MET A 8 -4.659 7.492 -0.213 1.00 0.00 O ATOM 115 CB MET A 8 -6.714 9.502 1.572 1.00 0.00 C ATOM 116 CG MET A 8 -6.722 10.138 2.968 1.00 0.00 C ATOM 117 SD MET A 8 -7.405 8.967 4.172 1.00 0.00 S ATOM 118 CE MET A 8 -5.963 7.876 4.292 1.00 0.00 C ATOM 0 H MET A 8 -3.764 10.993 1.058 1.00 0.00 H new ATOM 0 HA MET A 8 -4.656 9.011 1.824 1.00 0.00 H new ATOM 0 HB2 MET A 8 -7.345 10.078 0.895 1.00 0.00 H new ATOM 0 HB3 MET A 8 -7.131 8.496 1.617 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.709 10.420 3.255 1.00 0.00 H new ATOM 0 HG3 MET A 8 -7.316 11.052 2.958 1.00 0.00 H new ATOM 0 HE1 MET A 8 -6.161 7.091 5.022 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.765 7.426 3.319 1.00 0.00 H new ATOM 0 HE3 MET A 8 -5.095 8.454 4.607 1.00 0.00 H new ATOM 128 N HIS A 9 -5.655 9.109 -1.379 1.00 0.00 N ATOM 129 CA HIS A 9 -5.563 8.362 -2.672 1.00 0.00 C ATOM 130 C HIS A 9 -4.124 8.504 -3.216 1.00 0.00 C ATOM 131 O HIS A 9 -3.547 7.539 -3.690 1.00 0.00 O ATOM 132 CB HIS A 9 -6.572 8.934 -3.682 1.00 0.00 C ATOM 133 CG HIS A 9 -6.807 7.938 -4.790 1.00 0.00 C ATOM 134 ND1 HIS A 9 -7.251 6.645 -4.550 1.00 0.00 N ATOM 135 CD2 HIS A 9 -6.659 8.036 -6.150 1.00 0.00 C ATOM 136 CE1 HIS A 9 -7.352 6.024 -5.739 1.00 0.00 C ATOM 137 NE2 HIS A 9 -7.003 6.827 -6.747 1.00 0.00 N ATOM 0 H HIS A 9 -6.100 10.024 -1.448 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.797 7.309 -2.514 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.512 9.162 -3.181 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.196 9.870 -4.096 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -6.326 8.918 -6.677 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.676 5.001 -5.863 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -6.991 6.602 -7.742 1.00 0.00 H new ATOM 145 N ASN A 10 -3.534 9.698 -3.121 1.00 0.00 N ATOM 146 CA ASN A 10 -2.119 9.895 -3.601 1.00 0.00 C ATOM 147 C ASN A 10 -1.108 9.329 -2.568 1.00 0.00 C ATOM 148 O ASN A 10 -0.005 8.960 -2.935 1.00 0.00 O ATOM 149 CB ASN A 10 -1.823 11.396 -3.893 1.00 0.00 C ATOM 150 CG ASN A 10 -2.070 12.325 -2.674 1.00 0.00 C ATOM 151 OD1 ASN A 10 -1.850 11.962 -1.537 1.00 0.00 O ATOM 152 ND2 ASN A 10 -2.506 13.542 -2.877 1.00 0.00 N ATOM 0 H ASN A 10 -3.976 10.531 -2.733 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.005 9.346 -4.535 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.786 11.498 -4.213 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.447 11.726 -4.724 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.656 14.169 -2.086 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.696 13.864 -3.826 1.00 0.00 H new ATOM 159 N LEU A 11 -1.478 9.256 -1.290 1.00 0.00 N ATOM 160 CA LEU A 11 -0.553 8.721 -0.241 1.00 0.00 C ATOM 161 C LEU A 11 -1.083 7.359 0.251 1.00 0.00 C ATOM 162 O LEU A 11 -1.953 7.294 1.109 1.00 0.00 O ATOM 163 CB LEU A 11 -0.475 9.729 0.924 1.00 0.00 C ATOM 164 CG LEU A 11 0.791 9.479 1.761 1.00 0.00 C ATOM 165 CD1 LEU A 11 1.310 10.810 2.311 1.00 0.00 C ATOM 166 CD2 LEU A 11 0.464 8.542 2.932 1.00 0.00 C ATOM 0 H LEU A 11 -2.390 9.550 -0.941 1.00 0.00 H new ATOM 0 HA LEU A 11 0.447 8.581 -0.651 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.466 10.747 0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.360 9.637 1.554 1.00 0.00 H new ATOM 0 HG LEU A 11 1.552 9.019 1.130 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.207 10.633 2.904 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.548 11.478 1.483 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.545 11.268 2.938 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.364 8.368 3.521 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.299 8.999 3.562 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.095 7.592 2.546 1.00 0.00 H new ATOM 178 N GLY A 12 -0.568 6.271 -0.303 1.00 0.00 N ATOM 179 CA GLY A 12 -1.025 4.897 0.109 1.00 0.00 C ATOM 180 C GLY A 12 -2.163 4.384 -0.796 1.00 0.00 C ATOM 181 O GLY A 12 -2.202 3.206 -1.103 1.00 0.00 O ATOM 0 H GLY A 12 0.152 6.281 -1.025 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.184 4.205 0.065 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.365 4.921 1.144 1.00 0.00 H new ATOM 185 N LYS A 13 -3.091 5.258 -1.202 1.00 0.00 N ATOM 186 CA LYS A 13 -4.264 4.872 -2.077 1.00 0.00 C ATOM 187 C LYS A 13 -5.339 4.154 -1.235 1.00 0.00 C ATOM 188 O LYS A 13 -6.427 4.680 -1.063 1.00 0.00 O ATOM 189 CB LYS A 13 -3.816 3.994 -3.270 1.00 0.00 C ATOM 190 CG LYS A 13 -4.483 4.492 -4.559 1.00 0.00 C ATOM 191 CD LYS A 13 -3.439 4.588 -5.677 1.00 0.00 C ATOM 192 CE LYS A 13 -4.035 5.330 -6.878 1.00 0.00 C ATOM 193 NZ LYS A 13 -3.254 5.007 -8.109 1.00 0.00 N ATOM 0 H LYS A 13 -3.074 6.247 -0.951 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.695 5.784 -2.491 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.731 4.030 -3.373 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.085 2.953 -3.089 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.283 3.812 -4.852 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.940 5.467 -4.390 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.553 5.112 -5.317 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.119 3.590 -5.976 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.078 5.044 -7.013 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.019 6.405 -6.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.662 5.512 -8.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.265 5.301 -7.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.291 3.983 -8.285 1.00 0.00 H new ATOM 207 N HIS A 14 -5.042 2.975 -0.706 1.00 0.00 N ATOM 208 CA HIS A 14 -6.033 2.228 0.135 1.00 0.00 C ATOM 209 C HIS A 14 -5.418 1.978 1.528 1.00 0.00 C ATOM 210 O HIS A 14 -4.601 1.085 1.706 1.00 0.00 O ATOM 211 CB HIS A 14 -6.382 0.894 -0.550 1.00 0.00 C ATOM 212 CG HIS A 14 -7.677 0.364 0.003 1.00 0.00 C ATOM 213 ND1 HIS A 14 -8.907 0.698 -0.542 1.00 0.00 N ATOM 214 CD2 HIS A 14 -7.946 -0.467 1.057 1.00 0.00 C ATOM 215 CE1 HIS A 14 -9.852 0.074 0.184 1.00 0.00 C ATOM 216 NE2 HIS A 14 -9.320 -0.651 1.172 1.00 0.00 N ATOM 0 H HIS A 14 -4.146 2.502 -0.827 1.00 0.00 H new ATOM 0 HA HIS A 14 -6.948 2.810 0.248 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -6.467 1.038 -1.627 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -5.583 0.171 -0.388 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.203 -0.913 1.702 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -10.912 0.150 -0.008 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -9.814 -1.217 1.862 1.00 0.00 H new ATOM 224 N LEU A 15 -5.802 2.778 2.510 1.00 0.00 N ATOM 225 CA LEU A 15 -5.251 2.621 3.900 1.00 0.00 C ATOM 226 C LEU A 15 -6.394 2.664 4.928 1.00 0.00 C ATOM 227 O LEU A 15 -7.205 3.579 4.924 1.00 0.00 O ATOM 228 CB LEU A 15 -4.258 3.761 4.212 1.00 0.00 C ATOM 229 CG LEU A 15 -3.073 3.759 3.227 1.00 0.00 C ATOM 230 CD1 LEU A 15 -2.216 5.006 3.472 1.00 0.00 C ATOM 231 CD2 LEU A 15 -2.201 2.512 3.427 1.00 0.00 C ATOM 0 H LEU A 15 -6.477 3.535 2.403 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.737 1.662 3.959 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.774 4.720 4.161 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.886 3.653 5.231 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.465 3.756 2.210 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.375 5.012 2.778 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.821 5.899 3.316 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.842 4.995 4.496 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.371 2.532 2.721 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.812 2.500 4.445 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.801 1.618 3.257 1.00 0.00 H new ATOM 243 N SER A 16 -6.442 1.689 5.818 1.00 0.00 N ATOM 244 CA SER A 16 -7.510 1.651 6.884 1.00 0.00 C ATOM 245 C SER A 16 -6.885 1.167 8.210 1.00 0.00 C ATOM 246 O SER A 16 -6.750 1.942 9.142 1.00 0.00 O ATOM 247 CB SER A 16 -8.664 0.720 6.467 1.00 0.00 C ATOM 248 OG SER A 16 -9.139 1.088 5.175 1.00 0.00 O ATOM 0 H SER A 16 -5.782 0.912 5.851 1.00 0.00 H new ATOM 0 HA SER A 16 -7.918 2.653 7.016 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.323 -0.315 6.458 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.474 0.782 7.194 1.00 0.00 H new ATOM 0 HG SER A 16 -8.804 0.451 4.510 1.00 0.00 H new ATOM 254 N SER A 17 -6.481 -0.096 8.287 1.00 0.00 N ATOM 255 CA SER A 17 -5.836 -0.643 9.536 1.00 0.00 C ATOM 256 C SER A 17 -5.122 -1.960 9.188 1.00 0.00 C ATOM 257 O SER A 17 -5.711 -2.835 8.574 1.00 0.00 O ATOM 258 CB SER A 17 -6.893 -0.897 10.617 1.00 0.00 C ATOM 259 OG SER A 17 -6.246 -1.048 11.875 1.00 0.00 O ATOM 0 H SER A 17 -6.574 -0.772 7.529 1.00 0.00 H new ATOM 0 HA SER A 17 -5.118 0.082 9.920 1.00 0.00 H new ATOM 0 HB2 SER A 17 -7.599 -0.067 10.655 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.466 -1.793 10.379 1.00 0.00 H new ATOM 0 HG SER A 17 -6.917 -1.209 12.571 1.00 0.00 H new ATOM 265 N MET A 18 -3.843 -2.075 9.544 1.00 0.00 N ATOM 266 CA MET A 18 -2.986 -3.300 9.221 1.00 0.00 C ATOM 267 C MET A 18 -2.640 -3.253 7.717 1.00 0.00 C ATOM 268 O MET A 18 -1.479 -3.222 7.366 1.00 0.00 O ATOM 269 CB MET A 18 -3.681 -4.634 9.587 1.00 0.00 C ATOM 270 CG MET A 18 -4.201 -4.602 11.034 1.00 0.00 C ATOM 271 SD MET A 18 -2.817 -4.391 12.189 1.00 0.00 S ATOM 272 CE MET A 18 -3.347 -2.817 12.910 1.00 0.00 C ATOM 0 H MET A 18 -3.342 -1.351 10.059 1.00 0.00 H new ATOM 0 HA MET A 18 -2.081 -3.265 9.828 1.00 0.00 H new ATOM 0 HB2 MET A 18 -4.509 -4.817 8.902 1.00 0.00 H new ATOM 0 HB3 MET A 18 -2.979 -5.459 9.466 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.913 -3.786 11.155 1.00 0.00 H new ATOM 0 HG3 MET A 18 -4.734 -5.526 11.258 1.00 0.00 H new ATOM 0 HE1 MET A 18 -2.751 -2.604 13.797 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.210 -2.018 12.181 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.399 -2.880 13.187 1.00 0.00 H new ATOM 282 N GLU A 19 -3.628 -3.153 6.825 1.00 0.00 N ATOM 283 CA GLU A 19 -3.319 -2.978 5.359 1.00 0.00 C ATOM 284 C GLU A 19 -2.462 -1.683 5.223 1.00 0.00 C ATOM 285 O GLU A 19 -1.612 -1.583 4.360 1.00 0.00 O ATOM 286 CB GLU A 19 -4.628 -2.847 4.544 1.00 0.00 C ATOM 287 CG GLU A 19 -5.371 -1.538 4.900 1.00 0.00 C ATOM 288 CD GLU A 19 -6.877 -1.781 4.975 1.00 0.00 C ATOM 289 OE1 GLU A 19 -7.311 -2.404 5.933 1.00 0.00 O ATOM 290 OE2 GLU A 19 -7.576 -1.318 4.092 1.00 0.00 O ATOM 0 H GLU A 19 -4.621 -3.186 7.055 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.778 -3.842 4.972 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.401 -2.862 3.478 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -5.273 -3.702 4.745 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.010 -1.156 5.855 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -5.157 -0.776 4.151 1.00 0.00 H new ATOM 297 N ARG A 20 -2.669 -0.721 6.135 1.00 0.00 N ATOM 298 CA ARG A 20 -1.880 0.544 6.159 1.00 0.00 C ATOM 299 C ARG A 20 -0.739 0.423 7.227 1.00 0.00 C ATOM 300 O ARG A 20 -0.447 1.360 7.956 1.00 0.00 O ATOM 301 CB ARG A 20 -2.832 1.710 6.502 1.00 0.00 C ATOM 302 CG ARG A 20 -3.384 1.565 7.930 1.00 0.00 C ATOM 303 CD ARG A 20 -3.042 2.822 8.744 1.00 0.00 C ATOM 304 NE ARG A 20 -4.228 3.738 8.819 1.00 0.00 N ATOM 305 CZ ARG A 20 -4.563 4.500 7.798 1.00 0.00 C ATOM 306 NH1 ARG A 20 -3.661 5.233 7.184 1.00 0.00 N ATOM 307 NH2 ARG A 20 -5.814 4.542 7.412 1.00 0.00 N ATOM 0 H ARG A 20 -3.373 -0.784 6.870 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.422 0.730 5.187 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.302 2.658 6.407 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.657 1.733 5.790 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.464 1.421 7.900 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.958 0.683 8.408 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.730 2.538 9.749 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.202 3.342 8.285 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.783 3.771 9.674 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.690 5.215 7.497 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.932 5.819 6.394 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.517 3.988 7.901 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.085 5.129 6.623 1.00 0.00 H new ATOM 321 N VAL A 21 -0.088 -0.730 7.291 1.00 0.00 N ATOM 322 CA VAL A 21 1.045 -0.955 8.287 1.00 0.00 C ATOM 323 C VAL A 21 2.179 -1.746 7.602 1.00 0.00 C ATOM 324 O VAL A 21 3.339 -1.423 7.759 1.00 0.00 O ATOM 325 CB VAL A 21 0.524 -1.664 9.595 1.00 0.00 C ATOM 326 CG1 VAL A 21 -0.859 -1.139 9.976 1.00 0.00 C ATOM 327 CG2 VAL A 21 0.491 -3.202 9.470 1.00 0.00 C ATOM 0 H VAL A 21 -0.291 -1.532 6.695 1.00 0.00 H new ATOM 0 HA VAL A 21 1.445 0.008 8.603 1.00 0.00 H new ATOM 0 HB VAL A 21 1.236 -1.422 10.384 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.202 -1.640 10.881 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.804 -0.065 10.154 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.559 -1.337 9.165 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.124 -3.635 10.401 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.171 -3.486 8.652 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.496 -3.572 9.269 1.00 0.00 H new ATOM 337 N GLU A 22 1.840 -2.735 6.810 1.00 0.00 N ATOM 338 CA GLU A 22 2.853 -3.512 6.048 1.00 0.00 C ATOM 339 C GLU A 22 3.184 -2.712 4.755 1.00 0.00 C ATOM 340 O GLU A 22 4.314 -2.714 4.292 1.00 0.00 O ATOM 341 CB GLU A 22 2.228 -4.880 5.737 1.00 0.00 C ATOM 342 CG GLU A 22 2.920 -5.556 4.548 1.00 0.00 C ATOM 343 CD GLU A 22 3.174 -7.035 4.860 1.00 0.00 C ATOM 344 OE1 GLU A 22 4.190 -7.326 5.471 1.00 0.00 O ATOM 345 OE2 GLU A 22 2.349 -7.849 4.483 1.00 0.00 O ATOM 0 H GLU A 22 0.878 -3.039 6.660 1.00 0.00 H new ATOM 0 HA GLU A 22 3.780 -3.667 6.600 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.300 -5.522 6.615 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.167 -4.756 5.519 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.300 -5.465 3.656 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.863 -5.054 4.332 1.00 0.00 H new ATOM 352 N TRP A 23 2.184 -2.021 4.203 1.00 0.00 N ATOM 353 CA TRP A 23 2.338 -1.176 2.962 1.00 0.00 C ATOM 354 C TRP A 23 3.576 -0.241 3.074 1.00 0.00 C ATOM 355 O TRP A 23 4.392 -0.176 2.181 1.00 0.00 O ATOM 356 CB TRP A 23 0.999 -0.378 2.790 1.00 0.00 C ATOM 357 CG TRP A 23 1.038 1.002 3.381 1.00 0.00 C ATOM 358 CD1 TRP A 23 0.743 1.313 4.651 1.00 0.00 C ATOM 359 CD2 TRP A 23 1.425 2.230 2.753 1.00 0.00 C ATOM 360 NE1 TRP A 23 0.923 2.667 4.842 1.00 0.00 N ATOM 361 CE2 TRP A 23 1.332 3.281 3.692 1.00 0.00 C ATOM 362 CE3 TRP A 23 1.835 2.524 1.474 1.00 0.00 C ATOM 363 CZ2 TRP A 23 1.643 4.591 3.353 1.00 0.00 C ATOM 364 CZ3 TRP A 23 2.149 3.819 1.130 1.00 0.00 C ATOM 365 CH2 TRP A 23 2.058 4.864 2.057 1.00 0.00 C ATOM 0 H TRP A 23 1.238 -2.015 4.584 1.00 0.00 H new ATOM 0 HA TRP A 23 2.517 -1.793 2.082 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.765 -0.302 1.728 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.189 -0.940 3.255 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.416 0.613 5.406 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.770 3.148 5.728 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.911 1.737 0.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.564 5.382 4.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.473 4.034 0.122 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.308 5.874 1.766 1.00 0.00 H new ATOM 376 N LEU A 24 3.660 0.496 4.163 1.00 0.00 N ATOM 377 CA LEU A 24 4.746 1.470 4.417 1.00 0.00 C ATOM 378 C LEU A 24 6.154 0.816 4.402 1.00 0.00 C ATOM 379 O LEU A 24 7.129 1.472 4.071 1.00 0.00 O ATOM 380 CB LEU A 24 4.473 2.182 5.770 1.00 0.00 C ATOM 381 CG LEU A 24 4.592 1.211 6.958 1.00 0.00 C ATOM 382 CD1 LEU A 24 5.965 1.355 7.623 1.00 0.00 C ATOM 383 CD2 LEU A 24 3.502 1.542 7.983 1.00 0.00 C ATOM 0 H LEU A 24 2.975 0.448 4.917 1.00 0.00 H new ATOM 0 HA LEU A 24 4.749 2.199 3.607 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.179 3.003 5.898 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.475 2.620 5.756 1.00 0.00 H new ATOM 0 HG LEU A 24 4.475 0.189 6.598 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.037 0.663 8.462 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.746 1.128 6.897 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.090 2.376 7.983 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.578 0.859 8.829 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.630 2.567 8.332 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.522 1.436 7.519 1.00 0.00 H new ATOM 395 N ARG A 25 6.267 -0.459 4.748 1.00 0.00 N ATOM 396 CA ARG A 25 7.607 -1.146 4.736 1.00 0.00 C ATOM 397 C ARG A 25 7.969 -1.519 3.286 1.00 0.00 C ATOM 398 O ARG A 25 9.072 -1.252 2.834 1.00 0.00 O ATOM 399 CB ARG A 25 7.553 -2.421 5.594 1.00 0.00 C ATOM 400 CG ARG A 25 7.486 -2.053 7.084 1.00 0.00 C ATOM 401 CD ARG A 25 6.180 -2.580 7.691 1.00 0.00 C ATOM 402 NE ARG A 25 6.369 -3.991 8.155 1.00 0.00 N ATOM 403 CZ ARG A 25 5.783 -4.980 7.527 1.00 0.00 C ATOM 404 NH1 ARG A 25 6.328 -5.483 6.446 1.00 0.00 N ATOM 405 NH2 ARG A 25 4.653 -5.463 7.983 1.00 0.00 N ATOM 0 H ARG A 25 5.486 -1.049 5.037 1.00 0.00 H new ATOM 0 HA ARG A 25 8.361 -0.474 5.146 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.683 -3.017 5.319 1.00 0.00 H new ATOM 0 HB3 ARG A 25 8.433 -3.035 5.402 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.340 -2.477 7.612 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.543 -0.971 7.204 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.877 -1.950 8.527 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.380 -2.535 6.952 1.00 0.00 H new ATOM 0 HE ARG A 25 6.958 -4.183 8.965 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.208 -5.104 6.095 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.873 -6.253 5.956 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.232 -5.069 8.825 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.194 -6.233 7.496 1.00 0.00 H new ATOM 419 N LYS A 26 7.038 -2.121 2.556 1.00 0.00 N ATOM 420 CA LYS A 26 7.297 -2.513 1.128 1.00 0.00 C ATOM 421 C LYS A 26 7.232 -1.282 0.186 1.00 0.00 C ATOM 422 O LYS A 26 7.719 -1.363 -0.918 1.00 0.00 O ATOM 423 CB LYS A 26 6.260 -3.560 0.687 1.00 0.00 C ATOM 424 CG LYS A 26 6.871 -4.489 -0.374 1.00 0.00 C ATOM 425 CD LYS A 26 6.083 -4.371 -1.683 1.00 0.00 C ATOM 426 CE LYS A 26 6.682 -5.312 -2.739 1.00 0.00 C ATOM 427 NZ LYS A 26 6.859 -4.586 -4.035 1.00 0.00 N ATOM 0 H LYS A 26 6.106 -2.356 2.898 1.00 0.00 H new ATOM 0 HA LYS A 26 8.300 -2.935 1.065 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.931 -4.143 1.547 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.378 -3.063 0.283 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.915 -4.226 -0.543 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.855 -5.520 -0.021 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.036 -4.622 -1.512 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.110 -3.342 -2.043 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.643 -5.694 -2.393 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.029 -6.173 -2.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.681 -5.238 -4.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.188 -3.793 -4.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.831 -4.222 -4.099 1.00 0.00 H new ATOM 441 N LYS A 27 6.661 -0.146 0.599 1.00 0.00 N ATOM 442 CA LYS A 27 6.627 1.063 -0.310 1.00 0.00 C ATOM 443 C LYS A 27 8.065 1.612 -0.446 1.00 0.00 C ATOM 444 O LYS A 27 8.495 1.957 -1.533 1.00 0.00 O ATOM 445 CB LYS A 27 5.639 2.140 0.216 1.00 0.00 C ATOM 446 CG LYS A 27 6.224 2.958 1.384 1.00 0.00 C ATOM 447 CD LYS A 27 5.127 3.874 1.947 1.00 0.00 C ATOM 448 CE LYS A 27 5.549 4.536 3.273 1.00 0.00 C ATOM 449 NZ LYS A 27 6.881 5.210 3.145 1.00 0.00 N ATOM 0 H LYS A 27 6.226 -0.013 1.512 1.00 0.00 H new ATOM 0 HA LYS A 27 6.260 0.774 -1.295 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.374 2.814 -0.599 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.718 1.656 0.541 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.595 2.292 2.163 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.072 3.551 1.042 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.890 4.647 1.216 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.217 3.295 2.105 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.797 5.266 3.573 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.594 3.783 4.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.863 6.114 3.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.620 4.598 3.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.086 5.387 2.141 1.00 0.00 H new ATOM 463 N LEU A 28 8.826 1.620 0.645 1.00 0.00 N ATOM 464 CA LEU A 28 10.262 2.058 0.586 1.00 0.00 C ATOM 465 C LEU A 28 11.054 0.900 -0.050 1.00 0.00 C ATOM 466 O LEU A 28 11.872 1.109 -0.930 1.00 0.00 O ATOM 467 CB LEU A 28 10.801 2.341 2.003 1.00 0.00 C ATOM 468 CG LEU A 28 9.954 3.420 2.696 1.00 0.00 C ATOM 469 CD1 LEU A 28 10.309 3.472 4.183 1.00 0.00 C ATOM 470 CD2 LEU A 28 10.227 4.789 2.058 1.00 0.00 C ATOM 0 H LEU A 28 8.504 1.339 1.571 1.00 0.00 H new ATOM 0 HA LEU A 28 10.360 2.975 0.005 1.00 0.00 H new ATOM 0 HB2 LEU A 28 10.787 1.425 2.593 1.00 0.00 H new ATOM 0 HB3 LEU A 28 11.839 2.667 1.945 1.00 0.00 H new ATOM 0 HG LEU A 28 8.898 3.174 2.580 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.708 4.237 4.674 1.00 0.00 H new ATOM 0 HD12 LEU A 28 10.106 2.503 4.640 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.366 3.712 4.297 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.623 5.549 2.554 1.00 0.00 H new ATOM 0 HD22 LEU A 28 11.283 5.037 2.166 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.969 4.755 0.999 1.00 0.00 H new ATOM 482 N GLN A 29 10.758 -0.327 0.371 1.00 0.00 N ATOM 483 CA GLN A 29 11.413 -1.537 -0.207 1.00 0.00 C ATOM 484 C GLN A 29 10.485 -2.081 -1.326 1.00 0.00 C ATOM 485 O GLN A 29 9.966 -3.185 -1.245 1.00 0.00 O ATOM 486 CB GLN A 29 11.609 -2.577 0.921 1.00 0.00 C ATOM 487 CG GLN A 29 12.306 -3.836 0.380 1.00 0.00 C ATOM 488 CD GLN A 29 11.692 -5.093 1.011 1.00 0.00 C ATOM 489 OE1 GLN A 29 12.350 -5.793 1.750 1.00 0.00 O ATOM 490 NE2 GLN A 29 10.452 -5.417 0.747 1.00 0.00 N ATOM 0 H GLN A 29 10.077 -0.527 1.103 1.00 0.00 H new ATOM 0 HA GLN A 29 12.391 -1.309 -0.632 1.00 0.00 H new ATOM 0 HB2 GLN A 29 12.203 -2.142 1.725 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.643 -2.845 1.348 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.206 -3.878 -0.705 1.00 0.00 H new ATOM 0 HG3 GLN A 29 13.373 -3.793 0.600 1.00 0.00 H new ATOM 0 HE21 GLN A 29 9.893 -4.832 0.126 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.044 -6.255 1.162 1.00 0.00 H new ATOM 499 N ASP A 30 10.255 -1.288 -2.362 1.00 0.00 N ATOM 500 CA ASP A 30 9.359 -1.723 -3.487 1.00 0.00 C ATOM 501 C ASP A 30 10.218 -1.968 -4.733 1.00 0.00 C ATOM 502 O ASP A 30 10.285 -3.082 -5.228 1.00 0.00 O ATOM 503 CB ASP A 30 8.299 -0.636 -3.767 1.00 0.00 C ATOM 504 CG ASP A 30 7.007 -1.292 -4.265 1.00 0.00 C ATOM 505 OD1 ASP A 30 6.973 -1.692 -5.417 1.00 0.00 O ATOM 506 OD2 ASP A 30 6.077 -1.389 -3.483 1.00 0.00 O ATOM 0 H ASP A 30 10.654 -0.356 -2.471 1.00 0.00 H new ATOM 0 HA ASP A 30 8.840 -2.643 -3.216 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.102 -0.064 -2.860 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.672 0.067 -4.512 1.00 0.00 H new ATOM 511 N VAL A 31 10.903 -0.941 -5.210 1.00 0.00 N ATOM 512 CA VAL A 31 11.810 -1.094 -6.405 1.00 0.00 C ATOM 513 C VAL A 31 13.271 -1.352 -5.937 1.00 0.00 C ATOM 514 O VAL A 31 14.194 -1.279 -6.735 1.00 0.00 O ATOM 515 CB VAL A 31 11.743 0.171 -7.299 1.00 0.00 C ATOM 516 CG1 VAL A 31 10.331 0.328 -7.871 1.00 0.00 C ATOM 517 CG2 VAL A 31 12.105 1.436 -6.496 1.00 0.00 C ATOM 0 H VAL A 31 10.871 0.000 -4.819 1.00 0.00 H new ATOM 0 HA VAL A 31 11.475 -1.949 -6.993 1.00 0.00 H new ATOM 0 HB VAL A 31 12.463 0.051 -8.109 1.00 0.00 H new ATOM 0 HG11 VAL A 31 10.290 1.218 -8.498 1.00 0.00 H new ATOM 0 HG12 VAL A 31 10.081 -0.549 -8.468 1.00 0.00 H new ATOM 0 HG13 VAL A 31 9.616 0.426 -7.054 1.00 0.00 H new ATOM 0 HG21 VAL A 31 12.050 2.308 -7.147 1.00 0.00 H new ATOM 0 HG22 VAL A 31 11.404 1.555 -5.670 1.00 0.00 H new ATOM 0 HG23 VAL A 31 13.117 1.340 -6.103 1.00 0.00 H new ATOM 527 N HIS A 32 13.481 -1.710 -4.664 1.00 0.00 N ATOM 528 CA HIS A 32 14.854 -2.034 -4.158 1.00 0.00 C ATOM 529 C HIS A 32 15.112 -3.457 -4.666 1.00 0.00 C ATOM 530 O HIS A 32 14.612 -4.402 -4.085 1.00 0.00 O ATOM 531 CB HIS A 32 14.838 -1.933 -2.606 1.00 0.00 C ATOM 532 CG HIS A 32 15.959 -2.717 -1.966 1.00 0.00 C ATOM 533 ND1 HIS A 32 17.277 -2.289 -1.985 1.00 0.00 N ATOM 534 CD2 HIS A 32 15.958 -3.897 -1.262 1.00 0.00 C ATOM 535 CE1 HIS A 32 18.007 -3.196 -1.308 1.00 0.00 C ATOM 536 NE2 HIS A 32 17.251 -4.195 -0.846 1.00 0.00 N ATOM 0 H HIS A 32 12.743 -1.787 -3.964 1.00 0.00 H new ATOM 0 HA HIS A 32 15.641 -1.362 -4.499 1.00 0.00 H new ATOM 0 HB2 HIS A 32 14.916 -0.886 -2.312 1.00 0.00 H new ATOM 0 HB3 HIS A 32 13.882 -2.299 -2.231 1.00 0.00 H new ATOM 0 HD2 HIS A 32 15.085 -4.501 -1.062 1.00 0.00 H new ATOM 0 HE1 HIS A 32 19.074 -3.124 -1.157 1.00 0.00 H new ATOM 0 HE2 HIS A 32 17.556 -5.003 -0.304 1.00 0.00 H new ATOM 544 N ASN A 33 15.785 -3.584 -5.823 1.00 0.00 N ATOM 545 CA ASN A 33 16.002 -4.927 -6.511 1.00 0.00 C ATOM 546 C ASN A 33 14.664 -5.718 -6.515 1.00 0.00 C ATOM 547 O ASN A 33 14.646 -6.919 -6.310 1.00 0.00 O ATOM 548 CB ASN A 33 17.153 -5.745 -5.848 1.00 0.00 C ATOM 549 CG ASN A 33 16.970 -5.894 -4.326 1.00 0.00 C ATOM 550 OD1 ASN A 33 16.058 -6.705 -3.846 1.00 0.00 O flip ATOM 551 ND2 ASN A 33 17.676 -5.272 -3.567 1.00 0.00 N flip ATOM 0 H ASN A 33 16.197 -2.795 -6.321 1.00 0.00 H new ATOM 0 HA ASN A 33 16.314 -4.748 -7.540 1.00 0.00 H new ATOM 0 HB2 ASN A 33 17.200 -6.734 -6.304 1.00 0.00 H new ATOM 0 HB3 ASN A 33 18.106 -5.255 -6.050 1.00 0.00 H new ATOM 0 HD21 ASN A 33 18.387 -4.640 -3.934 1.00 0.00 H new ATOM 0 HD22 ASN A 33 17.561 -5.380 -2.559 1.00 0.00 H new ATOM 558 N PHE A 34 13.536 -4.991 -6.684 1.00 0.00 N ATOM 559 CA PHE A 34 12.132 -5.563 -6.644 1.00 0.00 C ATOM 560 C PHE A 34 11.899 -6.505 -5.426 1.00 0.00 C ATOM 561 O PHE A 34 10.930 -7.236 -5.417 1.00 0.00 O ATOM 562 CB PHE A 34 11.776 -6.258 -7.991 1.00 0.00 C ATOM 563 CG PHE A 34 12.362 -7.668 -8.118 1.00 0.00 C ATOM 564 CD1 PHE A 34 11.646 -8.790 -7.655 1.00 0.00 C ATOM 565 CD2 PHE A 34 13.612 -7.850 -8.714 1.00 0.00 C ATOM 566 CE1 PHE A 34 12.189 -10.074 -7.790 1.00 0.00 C ATOM 567 CE2 PHE A 34 14.155 -9.133 -8.844 1.00 0.00 C ATOM 568 CZ PHE A 34 13.443 -10.244 -8.382 1.00 0.00 C ATOM 0 H PHE A 34 13.553 -3.985 -6.854 1.00 0.00 H new ATOM 0 HA PHE A 34 11.450 -4.724 -6.508 1.00 0.00 H new ATOM 0 HB2 PHE A 34 10.692 -6.312 -8.089 1.00 0.00 H new ATOM 0 HB3 PHE A 34 12.140 -5.645 -8.816 1.00 0.00 H new ATOM 0 HD1 PHE A 34 10.677 -8.660 -7.195 1.00 0.00 H new ATOM 0 HD2 PHE A 34 14.163 -6.995 -9.077 1.00 0.00 H new ATOM 0 HE1 PHE A 34 11.638 -10.933 -7.436 1.00 0.00 H new ATOM 0 HE2 PHE A 34 15.124 -9.265 -9.301 1.00 0.00 H new ATOM 0 HZ PHE A 34 13.863 -11.234 -8.483 1.00 0.00 H new ATOM 578 N VAL A 35 12.770 -6.475 -4.402 1.00 0.00 N ATOM 579 CA VAL A 35 12.645 -7.367 -3.186 1.00 0.00 C ATOM 580 C VAL A 35 12.786 -8.844 -3.625 1.00 0.00 C ATOM 581 O VAL A 35 12.799 -9.139 -4.808 1.00 0.00 O ATOM 582 CB VAL A 35 11.315 -7.111 -2.405 1.00 0.00 C ATOM 583 CG1 VAL A 35 10.853 -5.664 -2.617 1.00 0.00 C ATOM 584 CG2 VAL A 35 10.191 -8.078 -2.841 1.00 0.00 C ATOM 0 H VAL A 35 13.576 -5.850 -4.372 1.00 0.00 H new ATOM 0 HA VAL A 35 13.448 -7.128 -2.489 1.00 0.00 H new ATOM 0 HB VAL A 35 11.519 -7.288 -1.349 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.926 -5.494 -2.070 1.00 0.00 H new ATOM 0 HG12 VAL A 35 11.620 -4.980 -2.253 1.00 0.00 H new ATOM 0 HG13 VAL A 35 10.684 -5.488 -3.679 1.00 0.00 H new ATOM 0 HG21 VAL A 35 9.286 -7.864 -2.273 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.991 -7.947 -3.904 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.502 -9.106 -2.654 1.00 0.00 H new ATOM 594 N ALA A 36 12.879 -9.768 -2.680 1.00 0.00 N ATOM 595 CA ALA A 36 13.004 -11.241 -3.006 1.00 0.00 C ATOM 596 C ALA A 36 14.388 -11.568 -3.621 1.00 0.00 C ATOM 597 O ALA A 36 15.137 -12.338 -3.049 1.00 0.00 O ATOM 598 CB ALA A 36 11.886 -11.676 -3.978 1.00 0.00 C ATOM 0 H ALA A 36 12.873 -9.560 -1.682 1.00 0.00 H new ATOM 0 HA ALA A 36 12.904 -11.794 -2.072 1.00 0.00 H new ATOM 0 HB1 ALA A 36 11.991 -12.738 -4.202 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.914 -11.496 -3.518 1.00 0.00 H new ATOM 0 HB3 ALA A 36 11.963 -11.101 -4.901 1.00 0.00 H new ATOM 604 N LEU A 37 14.709 -10.982 -4.780 1.00 0.00 N ATOM 605 CA LEU A 37 16.022 -11.209 -5.501 1.00 0.00 C ATOM 606 C LEU A 37 16.052 -12.619 -6.132 1.00 0.00 C ATOM 607 O LEU A 37 15.894 -12.695 -7.339 1.00 0.00 O ATOM 608 CB LEU A 37 17.235 -10.999 -4.561 1.00 0.00 C ATOM 609 CG LEU A 37 17.237 -9.560 -4.022 1.00 0.00 C ATOM 610 CD1 LEU A 37 16.927 -9.561 -2.521 1.00 0.00 C ATOM 611 CD2 LEU A 37 18.610 -8.921 -4.253 1.00 0.00 C ATOM 612 OXT LEU A 37 16.229 -13.595 -5.413 1.00 0.00 O ATOM 0 H LEU A 37 14.087 -10.335 -5.265 1.00 0.00 H new ATOM 0 HA LEU A 37 16.098 -10.468 -6.297 1.00 0.00 H new ATOM 0 HB2 LEU A 37 17.191 -11.707 -3.733 1.00 0.00 H new ATOM 0 HB3 LEU A 37 18.162 -11.196 -5.100 1.00 0.00 H new ATOM 0 HG LEU A 37 16.474 -8.987 -4.548 1.00 0.00 H new ATOM 0 HD11 LEU A 37 16.931 -8.537 -2.148 1.00 0.00 H new ATOM 0 HD12 LEU A 37 15.946 -10.005 -2.352 1.00 0.00 H new ATOM 0 HD13 LEU A 37 17.684 -10.142 -1.994 1.00 0.00 H new ATOM 0 HD21 LEU A 37 18.606 -7.901 -3.869 1.00 0.00 H new ATOM 0 HD22 LEU A 37 19.373 -9.501 -3.734 1.00 0.00 H new ATOM 0 HD23 LEU A 37 18.829 -8.906 -5.321 1.00 0.00 H new TER 624 LEU A 37