USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 261 hydrogens (59 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 4 DPN H : A 4 DPN N : A 3 THR C :(H bumps) USER MOD NoAdj-H: A 13 NLE H : A 13 NLE N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 19 2ML H2 : A 19 2ML N : A 18 GLN C :(H bumps) USER MOD NoAdj-H: A 19 2ML H : A 19 2ML N : A 18 GLN C :(H bumps) USER MOD NoAdj-H: A 25 LYS HZ1 : A 25 LYS NZ : A 22 GLU CD :(NH2R) USER MOD NoAdj-H: A 25 LYS HZ2 : A 25 LYS NZ : A 22 GLU CD :(NH2R) USER MOD NoAdj-H: A 30 NLE HN2 : A 30 NLE N : A 29 LEU C :(H bumps) USER MOD NoAdj-H: A 30 NLE H : A 30 NLE N : A 29 LEU C :(H bumps) USER MOD NoAdj-H: A 32 2ML H : A 32 2ML N : A 31 GLU C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ 168:sc= 0 (180deg=-0.135) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.84,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.976! X(o=-0.98!,f=-1) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 173:sc= -17.8! (180deg=-18.6!) USER MOD Single : A 26 ASN : amide:sc= 0.34 X(o=0.34,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -144:sc= -0.54 (180deg=-2.12!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.662 9.777 -6.647 1.00 0.00 N ATOM 2 CA ASP A 1 -14.215 10.404 -5.459 1.00 0.00 C ATOM 3 C ASP A 1 -13.690 9.685 -4.216 1.00 0.00 C ATOM 4 O ASP A 1 -14.453 9.381 -3.300 1.00 0.00 O ATOM 5 CB ASP A 1 -15.742 10.311 -5.449 1.00 0.00 C ATOM 6 CG ASP A 1 -16.450 11.388 -4.624 1.00 0.00 C ATOM 7 OD1 ASP A 1 -15.892 12.505 -4.549 1.00 0.00 O ATOM 8 OD2 ASP A 1 -17.534 11.071 -4.088 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.166 10.123 -7.489 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.652 10.014 -6.726 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.771 8.745 -6.578 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.917 11.452 -5.461 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -16.101 10.367 -6.477 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -16.029 9.332 -5.064 1.00 0.00 H new ATOM 12 N LEU A 2 -12.389 9.433 -4.221 1.00 0.00 N ATOM 13 CA LEU A 2 -11.753 8.756 -3.105 1.00 0.00 C ATOM 14 C LEU A 2 -10.242 8.699 -3.342 1.00 0.00 C ATOM 15 O LEU A 2 -9.458 8.832 -2.403 1.00 0.00 O ATOM 16 CB LEU A 2 -12.391 7.383 -2.878 1.00 0.00 C ATOM 17 CG LEU A 2 -11.780 6.220 -3.660 1.00 0.00 C ATOM 18 CD1 LEU A 2 -11.847 6.477 -5.167 1.00 0.00 C ATOM 19 CD2 LEU A 2 -10.350 5.936 -3.192 1.00 0.00 C ATOM 0 H LEU A 2 -11.758 9.686 -4.981 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.911 9.313 -2.182 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.333 7.149 -1.815 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.449 7.450 -3.133 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.370 5.326 -3.458 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.406 5.635 -5.700 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.887 6.593 -5.470 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.296 7.386 -5.406 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.938 5.104 -3.764 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.734 6.822 -3.346 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.358 5.679 -2.133 1.00 0.00 H new ATOM 30 N THR A 3 -9.880 8.502 -4.601 1.00 0.00 N ATOM 31 CA THR A 3 -8.478 8.427 -4.974 1.00 0.00 C ATOM 32 C THR A 3 -7.796 9.781 -4.764 1.00 0.00 C ATOM 33 O THR A 3 -6.883 9.900 -3.947 1.00 0.00 O ATOM 34 CB THR A 3 -8.397 7.923 -6.416 1.00 0.00 C ATOM 35 OG1 THR A 3 -8.774 6.551 -6.326 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.961 7.882 -6.943 1.00 0.00 C ATOM 0 H THR A 3 -10.534 8.392 -5.376 1.00 0.00 H new ATOM 0 HA THR A 3 -7.938 7.725 -4.339 1.00 0.00 H new ATOM 0 HB THR A 3 -9.000 8.564 -7.059 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.750 6.146 -7.218 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.961 7.517 -7.970 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.534 8.884 -6.914 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.364 7.215 -6.321 1.00 0.00 H new HETATM 44 N DPN A 4 -8.267 10.766 -5.514 1.00 0.00 N HETATM 45 CA DPN A 4 -7.715 12.106 -5.420 1.00 0.00 C HETATM 46 C DPN A 4 -7.655 12.574 -3.966 1.00 0.00 C HETATM 47 O DPN A 4 -6.856 13.445 -3.622 1.00 0.00 O HETATM 48 CB DPN A 4 -6.293 12.046 -5.983 1.00 0.00 C HETATM 49 CG DPN A 4 -6.034 13.030 -7.126 1.00 0.00 C HETATM 50 CD1 DPN A 4 -6.336 12.680 -8.407 1.00 0.00 C HETATM 51 CD2 DPN A 4 -5.502 14.252 -6.863 1.00 0.00 C HETATM 52 CE1 DPN A 4 -6.095 13.593 -9.467 1.00 0.00 C HETATM 53 CE2 DPN A 4 -5.262 15.166 -7.924 1.00 0.00 C HETATM 54 CZ DPN A 4 -5.563 14.818 -9.202 1.00 0.00 C HETATM 0 HZ DPN A 4 -5.379 15.520 -10.016 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -4.836 16.147 -7.712 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -6.336 13.313 -10.493 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -5.259 14.531 -5.838 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -6.763 11.699 -8.618 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -5.586 12.246 -5.178 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -6.096 11.034 -6.337 1.00 0.00 H new HETATM 0 HA DPN A 4 -8.342 12.805 -5.973 1.00 0.00 H new HETATM 0 H2 DPN A 4 -8.369 10.319 -6.425 1.00 0.00 H new ATOM 64 N HIS A 5 -8.509 11.976 -3.148 1.00 0.00 N ATOM 65 CA HIS A 5 -8.563 12.320 -1.738 1.00 0.00 C ATOM 66 C HIS A 5 -7.368 11.697 -1.012 1.00 0.00 C ATOM 67 O HIS A 5 -6.843 12.277 -0.062 1.00 0.00 O ATOM 68 CB HIS A 5 -9.905 11.911 -1.129 1.00 0.00 C ATOM 69 CG HIS A 5 -10.514 12.958 -0.226 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.909 14.203 -0.682 1.00 0.00 N ATOM 71 CD2 HIS A 5 -10.792 12.930 1.108 1.00 0.00 C ATOM 72 CE1 HIS A 5 -11.401 14.886 0.342 1.00 0.00 C ATOM 73 NE2 HIS A 5 -11.326 14.095 1.450 1.00 0.00 N ATOM 0 H HIS A 5 -9.170 11.254 -3.436 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.492 13.401 -1.621 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.605 11.689 -1.934 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.769 10.991 -0.561 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.609 12.100 1.774 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.792 15.892 0.305 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.630 14.356 2.388 1.00 0.00 H new ATOM 81 N LEU A 6 -6.975 10.525 -1.486 1.00 0.00 N ATOM 82 CA LEU A 6 -5.853 9.817 -0.894 1.00 0.00 C ATOM 83 C LEU A 6 -4.570 10.617 -1.129 1.00 0.00 C ATOM 84 O LEU A 6 -4.348 11.643 -0.489 1.00 0.00 O ATOM 85 CB LEU A 6 -5.787 8.381 -1.418 1.00 0.00 C ATOM 86 CG LEU A 6 -7.024 7.517 -1.163 1.00 0.00 C ATOM 87 CD1 LEU A 6 -6.648 6.037 -1.060 1.00 0.00 C ATOM 88 CD2 LEU A 6 -7.787 8.002 0.071 1.00 0.00 C ATOM 0 H LEU A 6 -7.413 10.047 -2.273 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.984 9.731 0.185 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.607 8.415 -2.493 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.925 7.890 -0.966 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.694 7.620 -2.017 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.545 5.445 -0.879 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.183 5.714 -1.991 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.948 5.896 -0.237 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.661 7.371 0.230 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.138 7.948 0.945 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.107 9.033 -0.081 1.00 0.00 H new ATOM 99 N LEU A 7 -3.757 10.114 -2.048 1.00 0.00 N ATOM 100 CA LEU A 7 -2.502 10.769 -2.376 1.00 0.00 C ATOM 101 C LEU A 7 -2.052 11.621 -1.188 1.00 0.00 C ATOM 102 O LEU A 7 -2.020 11.145 -0.054 1.00 0.00 O ATOM 103 CB LEU A 7 -2.633 11.555 -3.682 1.00 0.00 C ATOM 104 CG LEU A 7 -3.065 10.749 -4.909 1.00 0.00 C ATOM 105 CD1 LEU A 7 -3.037 11.615 -6.170 1.00 0.00 C ATOM 106 CD2 LEU A 7 -2.216 9.486 -5.062 1.00 0.00 C ATOM 0 H LEU A 7 -3.943 9.261 -2.575 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.721 10.030 -2.553 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.353 12.359 -3.528 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.673 12.023 -3.899 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.096 10.427 -4.762 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.348 11.019 -7.028 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.717 12.458 -6.048 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.025 11.986 -6.334 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.544 8.932 -5.941 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.168 9.764 -5.178 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.330 8.861 -4.176 1.00 0.00 H new ATOM 117 N ARG A 8 -1.714 12.866 -1.488 1.00 0.00 N ATOM 118 CA ARG A 8 -1.266 13.790 -0.459 1.00 0.00 C ATOM 119 C ARG A 8 -0.406 13.056 0.573 1.00 0.00 C ATOM 120 O ARG A 8 0.799 12.905 0.384 1.00 0.00 O ATOM 121 CB ARG A 8 -2.454 14.443 0.250 1.00 0.00 C ATOM 122 CG ARG A 8 -3.127 15.480 -0.651 1.00 0.00 C ATOM 123 CD ARG A 8 -2.183 16.648 -0.942 1.00 0.00 C ATOM 124 NE ARG A 8 -1.430 16.392 -2.190 1.00 0.00 N ATOM 125 CZ ARG A 8 -0.260 16.971 -2.493 1.00 0.00 C ATOM 126 NH1 ARG A 8 0.298 17.843 -1.641 1.00 0.00 N ATOM 127 NH2 ARG A 8 0.353 16.679 -3.648 1.00 0.00 N ATOM 0 H ARG A 8 -1.741 13.257 -2.430 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.676 14.567 -0.944 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.177 13.679 0.534 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.116 14.920 1.170 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.431 15.011 -1.587 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.033 15.851 -0.171 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.753 17.572 -1.035 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.491 16.782 -0.111 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.826 15.734 -2.861 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.168 18.066 -0.762 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.189 18.283 -1.872 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.071 16.016 -4.297 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.243 17.120 -3.878 1.00 0.00 H new ATOM 138 N GLU A 9 -1.060 12.623 1.641 1.00 0.00 N ATOM 139 CA GLU A 9 -0.370 11.911 2.702 1.00 0.00 C ATOM 140 C GLU A 9 0.507 10.804 2.115 1.00 0.00 C ATOM 141 O GLU A 9 1.577 10.506 2.645 1.00 0.00 O ATOM 142 CB GLU A 9 -1.363 11.344 3.718 1.00 0.00 C ATOM 143 CG GLU A 9 -2.226 10.249 3.088 1.00 0.00 C ATOM 144 CD GLU A 9 -3.673 10.344 3.575 1.00 0.00 C ATOM 145 OE1 GLU A 9 -4.202 11.475 3.565 1.00 0.00 O ATOM 146 OE2 GLU A 9 -4.219 9.281 3.943 1.00 0.00 O ATOM 0 H GLU A 9 -2.060 12.752 1.794 1.00 0.00 H new ATOM 0 HA GLU A 9 0.273 12.617 3.228 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.822 10.939 4.573 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.001 12.144 4.094 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.197 10.338 2.002 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.818 9.270 3.338 1.00 0.00 H new ATOM 151 N VAL A 10 0.022 10.221 1.028 1.00 0.00 N ATOM 152 CA VAL A 10 0.747 9.152 0.364 1.00 0.00 C ATOM 153 C VAL A 10 1.918 9.748 -0.421 1.00 0.00 C ATOM 154 O VAL A 10 3.078 9.455 -0.130 1.00 0.00 O ATOM 155 CB VAL A 10 -0.207 8.339 -0.513 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.469 7.063 -1.022 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.498 8.012 0.239 1.00 0.00 C ATOM 0 H VAL A 10 -0.865 10.470 0.591 1.00 0.00 H new ATOM 0 HA VAL A 10 1.164 8.460 1.096 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.468 8.948 -1.378 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.231 6.503 -1.643 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.347 7.327 -1.612 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.773 6.449 -0.174 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.159 7.434 -0.407 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.262 7.431 1.131 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.994 8.938 0.530 1.00 0.00 H new ATOM 167 N LEU A 11 1.575 10.571 -1.399 1.00 0.00 N ATOM 168 CA LEU A 11 2.584 11.212 -2.227 1.00 0.00 C ATOM 169 C LEU A 11 3.690 11.776 -1.332 1.00 0.00 C ATOM 170 O LEU A 11 4.861 11.767 -1.706 1.00 0.00 O ATOM 171 CB LEU A 11 1.943 12.255 -3.145 1.00 0.00 C ATOM 172 CG LEU A 11 1.180 11.707 -4.353 1.00 0.00 C ATOM 173 CD1 LEU A 11 0.609 12.844 -5.202 1.00 0.00 C ATOM 174 CD2 LEU A 11 2.060 10.762 -5.174 1.00 0.00 C ATOM 0 H LEU A 11 0.613 10.810 -1.638 1.00 0.00 H new ATOM 0 HA LEU A 11 3.051 10.483 -2.890 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.258 12.860 -2.552 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.726 12.922 -3.507 1.00 0.00 H new ATOM 0 HG LEU A 11 0.335 11.123 -3.988 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.072 12.427 -6.054 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.075 13.441 -4.598 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.423 13.475 -5.560 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.494 10.386 -6.027 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.938 11.300 -5.530 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.375 9.925 -4.551 1.00 0.00 H new ATOM 185 N GLU A 12 3.277 12.255 -0.167 1.00 0.00 N ATOM 186 CA GLU A 12 4.217 12.823 0.783 1.00 0.00 C ATOM 187 C GLU A 12 4.919 11.710 1.566 1.00 0.00 C ATOM 188 O GLU A 12 6.145 11.620 1.558 1.00 0.00 O ATOM 189 CB GLU A 12 3.518 13.800 1.729 1.00 0.00 C ATOM 190 CG GLU A 12 3.936 15.243 1.436 1.00 0.00 C ATOM 191 CD GLU A 12 3.180 16.226 2.332 1.00 0.00 C ATOM 192 OE1 GLU A 12 2.840 15.817 3.463 1.00 0.00 O ATOM 193 OE2 GLU A 12 2.959 17.364 1.864 1.00 0.00 O ATOM 0 H GLU A 12 2.304 12.261 0.140 1.00 0.00 H new ATOM 0 HA GLU A 12 4.971 13.382 0.228 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.437 13.703 1.624 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.762 13.550 2.761 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.009 15.354 1.593 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.742 15.476 0.389 1.00 0.00 H new HETATM 198 N NLE A 13 4.110 10.890 2.220 1.00 0.00 N HETATM 199 CA NLE A 13 4.638 9.788 3.004 1.00 0.00 C HETATM 200 C NLE A 13 5.750 9.060 2.249 1.00 0.00 C HETATM 201 O NLE A 13 6.825 8.820 2.797 1.00 0.00 O HETATM 202 CB NLE A 13 3.506 8.800 3.339 1.00 0.00 C HETATM 203 CG NLE A 13 4.113 7.482 3.849 1.00 0.00 C HETATM 204 CD NLE A 13 2.982 6.497 4.193 1.00 0.00 C HETATM 205 CE NLE A 13 1.929 6.518 3.072 1.00 0.00 C HETATM 0 HN2 NLE A 13 3.360 11.470 2.596 1.00 0.00 H new HETATM 0 HG3 NLE A 13 4.766 7.052 3.090 1.00 0.00 H new HETATM 0 HG2 NLE A 13 4.728 7.669 4.730 1.00 0.00 H new HETATM 0 HE3 NLE A 13 1.519 7.524 2.976 1.00 0.00 H new HETATM 0 HE2 NLE A 13 2.394 6.224 2.131 1.00 0.00 H new HETATM 0 HE1 NLE A 13 1.127 5.821 3.313 1.00 0.00 H new HETATM 0 HD3 NLE A 13 3.384 5.491 4.311 1.00 0.00 H new HETATM 0 HD2 NLE A 13 2.523 6.770 5.143 1.00 0.00 H new HETATM 0 HB3 NLE A 13 2.848 9.227 4.096 1.00 0.00 H new HETATM 0 HB2 NLE A 13 2.897 8.614 2.454 1.00 0.00 H new HETATM 0 HA NLE A 13 5.057 10.193 3.925 1.00 0.00 H new ATOM 217 N ALA A 14 5.455 8.729 1.000 1.00 0.00 N ATOM 218 CA ALA A 14 6.418 8.034 0.162 1.00 0.00 C ATOM 219 C ALA A 14 7.787 8.706 0.301 1.00 0.00 C ATOM 220 O ALA A 14 8.819 8.043 0.208 1.00 0.00 O ATOM 221 CB ALA A 14 5.920 8.019 -1.284 1.00 0.00 C ATOM 0 H ALA A 14 4.563 8.929 0.548 1.00 0.00 H new ATOM 0 HA ALA A 14 6.526 6.997 0.480 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.642 7.498 -1.912 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.960 7.506 -1.333 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.803 9.043 -1.639 1.00 0.00 H new ATOM 227 N ARG A 15 7.750 10.012 0.519 1.00 0.00 N ATOM 228 CA ARG A 15 8.974 10.781 0.670 1.00 0.00 C ATOM 229 C ARG A 15 9.688 10.391 1.966 1.00 0.00 C ATOM 230 O ARG A 15 10.910 10.259 1.990 1.00 0.00 O ATOM 231 CB ARG A 15 8.683 12.282 0.688 1.00 0.00 C ATOM 232 CG ARG A 15 7.857 12.695 -0.532 1.00 0.00 C ATOM 233 CD ARG A 15 8.669 12.547 -1.820 1.00 0.00 C ATOM 234 NE ARG A 15 9.683 13.621 -1.905 1.00 0.00 N ATOM 235 CZ ARG A 15 9.405 14.893 -2.218 1.00 0.00 C ATOM 236 NH1 ARG A 15 8.142 15.260 -2.477 1.00 0.00 N ATOM 237 NH2 ARG A 15 10.390 15.801 -2.271 1.00 0.00 N ATOM 0 H ARG A 15 6.892 10.558 0.595 1.00 0.00 H new ATOM 0 HA ARG A 15 9.614 10.557 -0.184 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.145 12.541 1.600 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.621 12.838 0.702 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.958 12.081 -0.592 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.530 13.729 -0.421 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.157 11.572 -1.842 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.007 12.592 -2.684 1.00 0.00 H new ATOM 0 HE ARG A 15 10.655 13.377 -1.713 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.392 14.570 -2.436 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.931 16.229 -2.715 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.351 15.523 -2.073 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.178 16.770 -2.509 1.00 0.00 H new ATOM 248 N ALA A 16 8.894 10.217 3.012 1.00 0.00 N ATOM 249 CA ALA A 16 9.436 9.846 4.308 1.00 0.00 C ATOM 250 C ALA A 16 9.499 8.320 4.412 1.00 0.00 C ATOM 251 O ALA A 16 9.966 7.781 5.413 1.00 0.00 O ATOM 252 CB ALA A 16 8.583 10.469 5.416 1.00 0.00 C ATOM 0 H ALA A 16 7.880 10.326 2.989 1.00 0.00 H new ATOM 0 HA ALA A 16 10.451 10.228 4.422 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.990 10.191 6.388 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.593 11.554 5.316 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.558 10.106 5.334 1.00 0.00 H new ATOM 258 N GLU A 17 9.024 7.668 3.361 1.00 0.00 N ATOM 259 CA GLU A 17 9.023 6.216 3.320 1.00 0.00 C ATOM 260 C GLU A 17 9.992 5.713 2.248 1.00 0.00 C ATOM 261 O GLU A 17 10.253 4.515 2.156 1.00 0.00 O ATOM 262 CB GLU A 17 7.611 5.676 3.078 1.00 0.00 C ATOM 263 CG GLU A 17 6.816 5.614 4.385 1.00 0.00 C ATOM 264 CD GLU A 17 5.624 4.664 4.257 1.00 0.00 C ATOM 265 OE1 GLU A 17 5.351 4.247 3.111 1.00 0.00 O ATOM 266 OE2 GLU A 17 5.014 4.374 5.310 1.00 0.00 O ATOM 0 H GLU A 17 8.637 8.119 2.532 1.00 0.00 H new ATOM 0 HA GLU A 17 9.359 5.845 4.288 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.092 6.313 2.362 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.669 4.681 2.636 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.466 5.281 5.194 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.464 6.611 4.648 1.00 0.00 H new ATOM 271 N GLN A 18 10.499 6.655 1.466 1.00 0.00 N ATOM 272 CA GLN A 18 11.434 6.322 0.406 1.00 0.00 C ATOM 273 C GLN A 18 12.772 5.875 0.997 1.00 0.00 C ATOM 274 O GLN A 18 13.807 6.484 0.730 1.00 0.00 O ATOM 275 CB GLN A 18 11.624 7.503 -0.549 1.00 0.00 C ATOM 276 CG GLN A 18 11.359 7.086 -1.996 1.00 0.00 C ATOM 277 CD GLN A 18 11.903 8.130 -2.976 1.00 0.00 C ATOM 278 OE1 GLN A 18 11.815 9.381 -2.537 1.00 0.00 O flip ATOM 279 NE2 GLN A 18 12.373 7.817 -4.058 1.00 0.00 N flip ATOM 0 H GLN A 18 10.280 7.648 1.546 1.00 0.00 H new ATOM 0 HA GLN A 18 11.019 5.494 -0.169 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.949 8.312 -0.271 1.00 0.00 H new ATOM 0 HB3 GLN A 18 12.639 7.889 -0.458 1.00 0.00 H new ATOM 0 HG2 GLN A 18 11.826 6.121 -2.191 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.288 6.959 -2.151 1.00 0.00 H new ATOM 0 HE21 GLN A 18 12.410 6.836 -4.333 1.00 0.00 H new ATOM 0 HE22 GLN A 18 12.729 8.537 -4.687 1.00 0.00 H new HETATM 286 N 2ML A 19 12.707 4.816 1.791 1.00 0.00 N HETATM 287 CA 2ML A 19 13.901 4.281 2.423 1.00 0.00 C HETATM 288 CB1 2ML A 19 14.528 5.322 3.354 1.00 0.00 C HETATM 289 CB2 2ML A 19 14.925 3.995 1.309 1.00 0.00 C HETATM 290 CG 2ML A 19 13.691 5.721 4.573 1.00 0.00 C HETATM 291 CD1 2ML A 19 14.027 4.843 5.780 1.00 0.00 C HETATM 292 CD2 2ML A 19 13.852 7.211 4.884 1.00 0.00 C HETATM 293 C 2ML A 19 13.560 2.962 3.118 1.00 0.00 C HETATM 294 O 2ML A 19 14.333 2.006 3.058 1.00 0.00 O HETATM 0 HD23 2ML A 19 14.900 7.428 5.093 1.00 0.00 H new HETATM 0 HD22 2ML A 19 13.524 7.799 4.027 1.00 0.00 H new HETATM 0 HD21 2ML A 19 13.248 7.469 5.754 1.00 0.00 H new HETATM 0 HD13 2ML A 19 13.820 3.800 5.540 1.00 0.00 H new HETATM 0 HD12 2ML A 19 15.082 4.955 6.029 1.00 0.00 H new HETATM 0 HD11 2ML A 19 13.419 5.147 6.632 1.00 0.00 H new HETATM 0 HB23 2ML A 19 14.508 3.271 0.609 1.00 0.00 H new HETATM 0 HB22 2ML A 19 15.156 4.920 0.781 1.00 0.00 H new HETATM 0 HB21 2ML A 19 15.837 3.591 1.748 1.00 0.00 H new HETATM 0 HB12 2ML A 19 15.485 4.937 3.705 1.00 0.00 H new HETATM 0 HB11 2ML A 19 14.739 6.220 2.773 1.00 0.00 H new HETATM 0 HG 2ML A 19 12.640 5.553 4.336 1.00 0.00 H new ATOM 308 N ALA A 20 12.401 2.951 3.759 1.00 0.00 N ATOM 309 CA ALA A 20 11.948 1.764 4.464 1.00 0.00 C ATOM 310 C ALA A 20 11.317 0.792 3.464 1.00 0.00 C ATOM 311 O ALA A 20 11.572 -0.411 3.518 1.00 0.00 O ATOM 312 CB ALA A 20 10.975 2.169 5.575 1.00 0.00 C ATOM 0 H ALA A 20 11.762 3.745 3.805 1.00 0.00 H new ATOM 0 HA ALA A 20 12.788 1.254 4.936 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.635 1.278 6.104 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.479 2.836 6.274 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.117 2.681 5.139 1.00 0.00 H new ATOM 318 N GLN A 21 10.507 1.349 2.575 1.00 0.00 N ATOM 319 CA GLN A 21 9.840 0.546 1.567 1.00 0.00 C ATOM 320 C GLN A 21 10.831 -0.426 0.920 1.00 0.00 C ATOM 321 O GLN A 21 10.595 -1.633 0.898 1.00 0.00 O ATOM 322 CB GLN A 21 9.175 1.434 0.511 1.00 0.00 C ATOM 323 CG GLN A 21 7.752 0.960 0.214 1.00 0.00 C ATOM 324 CD GLN A 21 6.740 2.083 0.454 1.00 0.00 C ATOM 325 OE1 GLN A 21 5.828 2.309 -0.325 1.00 0.00 O ATOM 326 NE2 GLN A 21 6.950 2.772 1.572 1.00 0.00 N ATOM 0 H GLN A 21 10.298 2.347 2.533 1.00 0.00 H new ATOM 0 HA GLN A 21 9.056 -0.035 2.053 1.00 0.00 H new ATOM 0 HB2 GLN A 21 9.153 2.466 0.860 1.00 0.00 H new ATOM 0 HB3 GLN A 21 9.765 1.420 -0.405 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.686 0.621 -0.820 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.510 0.106 0.846 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.732 2.531 2.180 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.329 3.542 1.821 1.00 0.00 H new ATOM 333 N GLU A 22 11.916 0.137 0.411 1.00 0.00 N ATOM 334 CA GLU A 22 12.943 -0.664 -0.233 1.00 0.00 C ATOM 335 C GLU A 22 13.287 -1.880 0.630 1.00 0.00 C ATOM 336 O GLU A 22 12.964 -3.011 0.271 1.00 0.00 O ATOM 337 CB GLU A 22 14.189 0.172 -0.524 1.00 0.00 C ATOM 338 CG GLU A 22 14.679 -0.052 -1.957 1.00 0.00 C ATOM 339 CD GLU A 22 13.555 -0.595 -2.841 1.00 0.00 C ATOM 340 OE1 GLU A 22 13.584 -0.409 -4.066 1.00 0.00 O ATOM 0 H GLU A 22 12.107 1.139 0.431 1.00 0.00 H new ATOM 0 HA GLU A 22 12.554 -1.019 -1.187 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.966 1.228 -0.373 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.979 -0.090 0.179 1.00 0.00 H new ATOM 0 HG2 GLU A 22 15.050 0.886 -2.369 1.00 0.00 H new ATOM 0 HG3 GLU A 22 15.515 -0.752 -1.954 1.00 0.00 H new ATOM 347 N ALA A 23 13.937 -1.603 1.751 1.00 0.00 N ATOM 348 CA ALA A 23 14.328 -2.660 2.668 1.00 0.00 C ATOM 349 C ALA A 23 13.136 -3.585 2.914 1.00 0.00 C ATOM 350 O ALA A 23 13.309 -4.777 3.163 1.00 0.00 O ATOM 351 CB ALA A 23 14.863 -2.042 3.961 1.00 0.00 C ATOM 0 H ALA A 23 14.202 -0.663 2.045 1.00 0.00 H new ATOM 0 HA ALA A 23 15.128 -3.263 2.239 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.156 -2.835 4.649 1.00 0.00 H new ATOM 0 HB2 ALA A 23 15.728 -1.419 3.736 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.086 -1.431 4.421 1.00 0.00 H new ATOM 357 N HIS A 24 11.948 -3.001 2.832 1.00 0.00 N ATOM 358 CA HIS A 24 10.726 -3.758 3.044 1.00 0.00 C ATOM 359 C HIS A 24 10.550 -4.773 1.913 1.00 0.00 C ATOM 360 O HIS A 24 10.738 -5.971 2.114 1.00 0.00 O ATOM 361 CB HIS A 24 9.526 -2.821 3.192 1.00 0.00 C ATOM 362 CG HIS A 24 8.674 -3.102 4.407 1.00 0.00 C ATOM 363 ND1 HIS A 24 8.947 -2.569 5.654 1.00 0.00 N ATOM 364 CD2 HIS A 24 7.551 -3.865 4.551 1.00 0.00 C ATOM 365 CE1 HIS A 24 8.025 -2.999 6.503 1.00 0.00 C ATOM 366 NE2 HIS A 24 7.162 -3.803 5.818 1.00 0.00 N ATOM 0 H HIS A 24 11.807 -2.013 2.622 1.00 0.00 H new ATOM 0 HA HIS A 24 10.795 -4.315 3.978 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.885 -1.793 3.242 1.00 0.00 H new ATOM 0 HB3 HIS A 24 8.905 -2.899 2.300 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.062 -4.424 3.767 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.967 -2.755 7.554 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.351 -4.278 6.214 1.00 0.00 H new ATOM 374 N LYS A 25 10.191 -4.255 0.746 1.00 0.00 N ATOM 375 CA LYS A 25 9.987 -5.101 -0.417 1.00 0.00 C ATOM 376 C LYS A 25 11.223 -5.977 -0.628 1.00 0.00 C ATOM 377 O LYS A 25 11.144 -7.026 -1.265 1.00 0.00 O ATOM 378 CB LYS A 25 9.617 -4.253 -1.637 1.00 0.00 C ATOM 379 CG LYS A 25 10.814 -3.425 -2.111 1.00 0.00 C ATOM 380 CD LYS A 25 10.436 -1.949 -2.255 1.00 0.00 C ATOM 381 CE LYS A 25 11.301 -1.262 -3.313 1.00 0.00 C ATOM 382 NZ LYS A 25 12.623 -1.919 -3.408 1.00 0.00 N ATOM 0 H LYS A 25 10.037 -3.260 0.582 1.00 0.00 H new ATOM 0 HA LYS A 25 9.144 -5.773 -0.257 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.275 -4.900 -2.445 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.788 -3.591 -1.387 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.635 -3.526 -1.401 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.170 -3.808 -3.067 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.384 -1.864 -2.529 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.557 -1.444 -1.297 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.800 -1.298 -4.280 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.429 -0.210 -3.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.153 -1.519 -4.209 1.00 0.00 H new ATOM 394 N ASN A 26 12.337 -5.514 -0.081 1.00 0.00 N ATOM 395 CA ASN A 26 13.588 -6.243 -0.201 1.00 0.00 C ATOM 396 C ASN A 26 13.504 -7.532 0.618 1.00 0.00 C ATOM 397 O ASN A 26 13.915 -8.596 0.154 1.00 0.00 O ATOM 398 CB ASN A 26 14.760 -5.418 0.335 1.00 0.00 C ATOM 399 CG ASN A 26 15.615 -4.868 -0.810 1.00 0.00 C ATOM 400 OD1 ASN A 26 16.766 -5.227 -0.986 1.00 0.00 O ATOM 401 ND2 ASN A 26 14.985 -3.981 -1.574 1.00 0.00 N ATOM 0 H ASN A 26 12.399 -4.643 0.446 1.00 0.00 H new ATOM 0 HA ASN A 26 13.752 -6.459 -1.257 1.00 0.00 H new ATOM 0 HB2 ASN A 26 14.382 -4.593 0.940 1.00 0.00 H new ATOM 0 HB3 ASN A 26 15.376 -6.036 0.988 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.468 -3.556 -2.365 1.00 0.00 H new ATOM 0 HD22 ASN A 26 14.019 -3.726 -1.369 1.00 0.00 H new ATOM 407 N ARG A 27 12.968 -7.397 1.821 1.00 0.00 N ATOM 408 CA ARG A 27 12.824 -8.538 2.709 1.00 0.00 C ATOM 409 C ARG A 27 11.894 -9.582 2.086 1.00 0.00 C ATOM 410 O ARG A 27 12.031 -10.776 2.350 1.00 0.00 O ATOM 411 CB ARG A 27 12.261 -8.111 4.067 1.00 0.00 C ATOM 412 CG ARG A 27 13.105 -6.993 4.683 1.00 0.00 C ATOM 413 CD ARG A 27 13.601 -7.386 6.076 1.00 0.00 C ATOM 414 NE ARG A 27 12.844 -6.647 7.111 1.00 0.00 N ATOM 415 CZ ARG A 27 12.709 -7.057 8.380 1.00 0.00 C ATOM 416 NH1 ARG A 27 13.281 -8.201 8.778 1.00 0.00 N ATOM 417 NH2 ARG A 27 12.003 -6.322 9.249 1.00 0.00 N ATOM 0 H ARG A 27 12.628 -6.514 2.202 1.00 0.00 H new ATOM 0 HA ARG A 27 13.814 -8.970 2.857 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.232 -7.771 3.948 1.00 0.00 H new ATOM 0 HB3 ARG A 27 12.238 -8.968 4.741 1.00 0.00 H new ATOM 0 HG2 ARG A 27 13.956 -6.777 4.037 1.00 0.00 H new ATOM 0 HG3 ARG A 27 12.514 -6.079 4.748 1.00 0.00 H new ATOM 0 HD2 ARG A 27 13.482 -8.459 6.224 1.00 0.00 H new ATOM 0 HD3 ARG A 27 14.665 -7.168 6.167 1.00 0.00 H new ATOM 0 HE ARG A 27 12.397 -5.771 6.842 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.819 -8.760 8.116 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.179 -8.513 9.744 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.568 -5.451 8.945 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.900 -6.634 10.215 1.00 0.00 H new ATOM 428 N LYS A 28 10.971 -9.094 1.271 1.00 0.00 N ATOM 429 CA LYS A 28 10.019 -9.970 0.608 1.00 0.00 C ATOM 430 C LYS A 28 10.647 -10.517 -0.676 1.00 0.00 C ATOM 431 O LYS A 28 10.853 -11.723 -0.805 1.00 0.00 O ATOM 432 CB LYS A 28 8.692 -9.244 0.383 1.00 0.00 C ATOM 433 CG LYS A 28 8.240 -8.521 1.652 1.00 0.00 C ATOM 434 CD LYS A 28 7.805 -7.087 1.340 1.00 0.00 C ATOM 435 CE LYS A 28 6.527 -6.726 2.100 1.00 0.00 C ATOM 436 NZ LYS A 28 5.517 -7.797 1.956 1.00 0.00 N ATOM 0 H LYS A 28 10.862 -8.103 1.054 1.00 0.00 H new ATOM 0 HA LYS A 28 9.784 -10.827 1.239 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.800 -8.526 -0.430 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.929 -9.960 0.077 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.413 -9.064 2.110 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.054 -8.509 2.377 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.602 -6.394 1.611 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.638 -6.978 0.268 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.755 -6.573 3.155 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.125 -5.786 1.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.568 -7.374 1.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.706 -8.338 1.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.565 -8.432 2.778 1.00 0.00 H new ATOM 446 N LEU A 29 10.933 -9.605 -1.593 1.00 0.00 N ATOM 447 CA LEU A 29 11.532 -9.982 -2.862 1.00 0.00 C ATOM 448 C LEU A 29 12.748 -10.874 -2.602 1.00 0.00 C ATOM 449 O LEU A 29 13.132 -11.670 -3.458 1.00 0.00 O ATOM 450 CB LEU A 29 11.849 -8.738 -3.695 1.00 0.00 C ATOM 451 CG LEU A 29 13.152 -8.014 -3.351 1.00 0.00 C ATOM 452 CD1 LEU A 29 14.343 -8.663 -4.060 1.00 0.00 C ATOM 453 CD2 LEU A 29 13.047 -6.519 -3.658 1.00 0.00 C ATOM 0 H LEU A 29 10.761 -8.606 -1.483 1.00 0.00 H new ATOM 0 HA LEU A 29 10.829 -10.566 -3.457 1.00 0.00 H new ATOM 0 HB2 LEU A 29 11.884 -9.028 -4.745 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.025 -8.033 -3.586 1.00 0.00 H new ATOM 0 HG LEU A 29 13.324 -8.110 -2.279 1.00 0.00 H new ATOM 0 HD11 LEU A 29 15.257 -8.129 -3.799 1.00 0.00 H new ATOM 0 HD12 LEU A 29 14.429 -9.704 -3.748 1.00 0.00 H new ATOM 0 HD13 LEU A 29 14.193 -8.618 -5.139 1.00 0.00 H new ATOM 0 HD21 LEU A 29 13.987 -6.029 -3.404 1.00 0.00 H new ATOM 0 HD22 LEU A 29 12.840 -6.379 -4.719 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.240 -6.083 -3.070 1.00 0.00 H new HETATM 464 N NLE A 30 13.319 -10.710 -1.418 1.00 0.00 N HETATM 465 CA NLE A 30 14.483 -11.491 -1.035 1.00 0.00 C HETATM 466 C NLE A 30 14.107 -12.955 -0.798 1.00 0.00 C HETATM 467 O NLE A 30 14.857 -13.859 -1.162 1.00 0.00 O HETATM 468 CB NLE A 30 15.105 -10.904 0.244 1.00 0.00 C HETATM 469 CG NLE A 30 16.114 -11.906 0.830 1.00 0.00 C HETATM 470 CD NLE A 30 15.885 -12.034 2.346 1.00 0.00 C HETATM 471 CE NLE A 30 15.267 -13.410 2.655 1.00 0.00 C HETATM 0 HG3 NLE A 30 15.999 -12.878 0.350 1.00 0.00 H new HETATM 0 HG2 NLE A 30 17.132 -11.572 0.632 1.00 0.00 H new HETATM 0 HE3 NLE A 30 14.315 -13.506 2.134 1.00 0.00 H new HETATM 0 HE2 NLE A 30 15.944 -14.196 2.322 1.00 0.00 H new HETATM 0 HE1 NLE A 30 15.104 -13.503 3.729 1.00 0.00 H new HETATM 0 HD3 NLE A 30 16.829 -11.919 2.879 1.00 0.00 H new HETATM 0 HD2 NLE A 30 15.224 -11.240 2.694 1.00 0.00 H new HETATM 0 HB3 NLE A 30 15.602 -9.960 0.019 1.00 0.00 H new HETATM 0 HB2 NLE A 30 14.325 -10.688 0.974 1.00 0.00 H new HETATM 0 HA NLE A 30 15.207 -11.448 -1.849 1.00 0.00 H new ATOM 483 N GLU A 31 12.945 -13.144 -0.190 1.00 0.00 N ATOM 484 CA GLU A 31 12.461 -14.483 0.099 1.00 0.00 C ATOM 485 C GLU A 31 11.901 -15.131 -1.169 1.00 0.00 C ATOM 486 O GLU A 31 11.968 -16.348 -1.330 1.00 0.00 O ATOM 487 CB GLU A 31 11.411 -14.459 1.212 1.00 0.00 C ATOM 488 CG GLU A 31 12.073 -14.486 2.592 1.00 0.00 C ATOM 489 CD GLU A 31 11.596 -15.690 3.405 1.00 0.00 C ATOM 490 OE1 GLU A 31 11.410 -16.758 2.782 1.00 0.00 O ATOM 491 OE2 GLU A 31 11.426 -15.515 4.631 1.00 0.00 O ATOM 0 H GLU A 31 12.325 -12.392 0.110 1.00 0.00 H new ATOM 0 HA GLU A 31 13.301 -15.083 0.450 1.00 0.00 H new ATOM 0 HB2 GLU A 31 10.796 -13.564 1.117 1.00 0.00 H new ATOM 0 HB3 GLU A 31 10.745 -15.316 1.107 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.156 -14.525 2.479 1.00 0.00 H new ATOM 0 HG3 GLU A 31 11.842 -13.566 3.128 1.00 0.00 H new HETATM 496 N 2ML A 32 11.361 -14.287 -2.036 1.00 0.00 N HETATM 497 CA 2ML A 32 10.790 -14.764 -3.285 1.00 0.00 C HETATM 498 CB1 2ML A 32 9.888 -13.693 -3.904 1.00 0.00 C HETATM 499 CB2 2ML A 32 9.899 -15.973 -2.954 1.00 0.00 C HETATM 500 CG 2ML A 32 8.826 -13.095 -2.979 1.00 0.00 C HETATM 501 CD1 2ML A 32 8.613 -11.610 -3.279 1.00 0.00 C HETATM 502 CD2 2ML A 32 7.520 -13.888 -3.057 1.00 0.00 C HETATM 503 C 2ML A 32 11.915 -15.229 -4.211 1.00 0.00 C HETATM 504 O 2ML A 32 11.733 -16.159 -4.995 1.00 0.00 O HETATM 0 HD23 2ML A 32 7.143 -13.868 -4.080 1.00 0.00 H new HETATM 0 HD22 2ML A 32 7.702 -14.920 -2.757 1.00 0.00 H new HETATM 0 HD21 2ML A 32 6.783 -13.441 -2.390 1.00 0.00 H new HETATM 0 HD13 2ML A 32 9.549 -11.071 -3.131 1.00 0.00 H new HETATM 0 HD12 2ML A 32 8.285 -11.491 -4.312 1.00 0.00 H new HETATM 0 HD11 2ML A 32 7.853 -11.209 -2.608 1.00 0.00 H new HETATM 0 HB23 2ML A 32 10.502 -16.753 -2.489 1.00 0.00 H new HETATM 0 HB22 2ML A 32 9.110 -15.666 -2.267 1.00 0.00 H new HETATM 0 HB21 2ML A 32 9.453 -16.358 -3.871 1.00 0.00 H new HETATM 0 HB12 2ML A 32 10.518 -12.884 -4.272 1.00 0.00 H new HETATM 0 HB11 2ML A 32 9.386 -14.125 -4.770 1.00 0.00 H new HETATM 0 HG 2ML A 32 9.186 -13.169 -1.953 1.00 0.00 H new HETATM 0 H2 2ML A 32 11.135 -13.352 -1.696 1.00 0.00 H new ATOM 518 N ILE A 33 13.053 -14.561 -4.090 1.00 0.00 N ATOM 519 CA ILE A 33 14.207 -14.896 -4.907 1.00 0.00 C ATOM 520 C ILE A 33 15.063 -15.931 -4.173 1.00 0.00 C ATOM 521 O ILE A 33 15.045 -15.999 -2.945 1.00 0.00 O ATOM 522 CB ILE A 33 14.973 -13.630 -5.297 1.00 0.00 C ATOM 523 CG1 ILE A 33 15.645 -12.997 -4.077 1.00 0.00 C ATOM 524 CG2 ILE A 33 14.061 -12.641 -6.026 1.00 0.00 C ATOM 525 CD1 ILE A 33 16.984 -13.674 -3.776 1.00 0.00 C ATOM 0 H ILE A 33 13.200 -13.790 -3.439 1.00 0.00 H new ATOM 0 HA ILE A 33 13.890 -15.351 -5.845 1.00 0.00 H new ATOM 0 HB ILE A 33 15.765 -13.911 -5.991 1.00 0.00 H new ATOM 0 HG12 ILE A 33 15.803 -11.933 -4.255 1.00 0.00 H new ATOM 0 HG13 ILE A 33 14.988 -13.081 -3.211 1.00 0.00 H new ATOM 0 HG21 ILE A 33 14.630 -11.750 -6.292 1.00 0.00 H new ATOM 0 HG22 ILE A 33 13.670 -13.106 -6.931 1.00 0.00 H new ATOM 0 HG23 ILE A 33 13.233 -12.362 -5.375 1.00 0.00 H new ATOM 0 HD11 ILE A 33 17.441 -13.205 -2.904 1.00 0.00 H new ATOM 0 HD12 ILE A 33 16.819 -14.732 -3.574 1.00 0.00 H new ATOM 0 HD13 ILE A 33 17.647 -13.567 -4.635 1.00 0.00 H new HETATM 536 N NH2 A 34 15.792 -16.710 -4.957 1.00 0.00 N TER 539 NH2 A 34