USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=6 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 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=-0.147) 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=-0.11) USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.88,f=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -1.24 F(o=-9.4!,f=-1.2) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -157:sc= -20! (180deg=-21.3!) USER MOD Single : A 26 ASN : amide:sc=-0.00186 X(o=-0.0019,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -168:sc= -0.421 (180deg=-0.801) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.831 10.485 -6.802 1.00 0.00 N ATOM 2 CA ASP A 1 -14.448 11.106 -5.642 1.00 0.00 C ATOM 3 C ASP A 1 -13.994 10.375 -4.377 1.00 0.00 C ATOM 4 O ASP A 1 -14.809 10.066 -3.508 1.00 0.00 O ATOM 5 CB ASP A 1 -15.973 11.020 -5.717 1.00 0.00 C ATOM 6 CG ASP A 1 -16.722 12.091 -4.922 1.00 0.00 C ATOM 7 OD1 ASP A 1 -16.050 13.060 -4.506 1.00 0.00 O ATOM 8 OD2 ASP A 1 -17.947 11.916 -4.748 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.286 10.838 -7.668 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.818 10.719 -6.823 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.947 9.453 -6.746 1.00 0.00 H new ATOM 0 HA ASP A 1 -14.147 12.153 -5.620 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -16.274 11.088 -6.762 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -16.284 10.039 -5.358 1.00 0.00 H new ATOM 12 N LEU A 2 -12.696 10.118 -4.312 1.00 0.00 N ATOM 13 CA LEU A 2 -12.126 9.429 -3.168 1.00 0.00 C ATOM 14 C LEU A 2 -10.620 9.252 -3.383 1.00 0.00 C ATOM 15 O LEU A 2 -9.840 9.337 -2.437 1.00 0.00 O ATOM 16 CB LEU A 2 -12.867 8.117 -2.907 1.00 0.00 C ATOM 17 CG LEU A 2 -13.020 7.183 -4.110 1.00 0.00 C ATOM 18 CD1 LEU A 2 -11.969 6.072 -4.078 1.00 0.00 C ATOM 19 CD2 LEU A 2 -14.442 6.624 -4.191 1.00 0.00 C ATOM 0 H LEU A 2 -12.023 10.375 -5.034 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.253 10.025 -2.264 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.343 7.578 -2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.861 8.353 -2.527 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.849 7.762 -5.017 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.100 5.422 -4.943 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.973 6.513 -4.103 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.085 5.488 -3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.525 5.963 -5.054 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.665 6.064 -3.283 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.151 7.446 -4.294 1.00 0.00 H new ATOM 30 N THR A 3 -10.259 9.009 -4.635 1.00 0.00 N ATOM 31 CA THR A 3 -8.862 8.820 -4.986 1.00 0.00 C ATOM 32 C THR A 3 -8.083 10.125 -4.803 1.00 0.00 C ATOM 33 O THR A 3 -7.174 10.199 -3.979 1.00 0.00 O ATOM 34 CB THR A 3 -8.804 8.272 -6.413 1.00 0.00 C ATOM 35 OG1 THR A 3 -9.565 7.069 -6.354 1.00 0.00 O ATOM 36 CG2 THR A 3 -7.400 7.805 -6.805 1.00 0.00 C ATOM 0 H THR A 3 -10.909 8.939 -5.418 1.00 0.00 H new ATOM 0 HA THR A 3 -8.382 8.098 -4.325 1.00 0.00 H new ATOM 0 HB THR A 3 -9.139 9.040 -7.110 1.00 0.00 H new ATOM 0 HG1 THR A 3 -9.581 6.648 -7.239 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.415 7.425 -7.827 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.706 8.643 -6.739 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.078 7.013 -6.129 1.00 0.00 H new HETATM 44 N DPN A 4 -8.471 11.120 -5.586 1.00 0.00 N HETATM 45 CA DPN A 4 -7.821 12.419 -5.522 1.00 0.00 C HETATM 46 C DPN A 4 -7.730 12.916 -4.078 1.00 0.00 C HETATM 47 O DPN A 4 -6.851 13.707 -3.743 1.00 0.00 O HETATM 48 CB DPN A 4 -6.407 12.239 -6.076 1.00 0.00 C HETATM 49 CG DPN A 4 -6.068 13.180 -7.234 1.00 0.00 C HETATM 50 CD1 DPN A 4 -6.373 12.826 -8.512 1.00 0.00 C HETATM 51 CD2 DPN A 4 -5.460 14.371 -6.987 1.00 0.00 C HETATM 52 CE1 DPN A 4 -6.058 13.698 -9.586 1.00 0.00 C HETATM 53 CE2 DPN A 4 -5.145 15.246 -8.061 1.00 0.00 C HETATM 54 CZ DPN A 4 -5.451 14.890 -9.338 1.00 0.00 C HETATM 0 HZ DPN A 4 -5.210 15.560 -10.163 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -4.659 16.201 -7.862 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -6.302 13.413 -10.609 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -5.214 14.655 -5.964 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -6.860 11.871 -8.711 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -5.689 12.397 -5.271 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -6.288 11.209 -6.412 1.00 0.00 H new HETATM 0 HA DPN A 4 -8.393 13.150 -6.094 1.00 0.00 H new HETATM 0 H2 DPN A 4 -8.604 10.660 -6.487 1.00 0.00 H new ATOM 64 N HIS A 5 -8.653 12.429 -3.260 1.00 0.00 N ATOM 65 CA HIS A 5 -8.689 12.814 -1.858 1.00 0.00 C ATOM 66 C HIS A 5 -7.543 12.130 -1.110 1.00 0.00 C ATOM 67 O HIS A 5 -6.963 12.710 -0.194 1.00 0.00 O ATOM 68 CB HIS A 5 -10.060 12.515 -1.249 1.00 0.00 C ATOM 69 CG HIS A 5 -10.586 13.613 -0.355 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.891 14.879 -0.822 1.00 0.00 N ATOM 71 CD2 HIS A 5 -10.859 13.618 0.982 1.00 0.00 C ATOM 72 CE1 HIS A 5 -11.327 15.607 0.195 1.00 0.00 C ATOM 73 NE2 HIS A 5 -11.305 14.824 1.313 1.00 0.00 N ATOM 0 H HIS A 5 -9.381 11.772 -3.541 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.544 13.890 -1.767 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.774 12.342 -2.054 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.998 11.591 -0.674 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.734 12.783 1.656 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.644 16.638 0.148 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.585 15.117 2.249 1.00 0.00 H new ATOM 81 N LEU A 6 -7.254 10.906 -1.527 1.00 0.00 N ATOM 82 CA LEU A 6 -6.188 10.137 -0.907 1.00 0.00 C ATOM 83 C LEU A 6 -4.850 10.837 -1.153 1.00 0.00 C ATOM 84 O LEU A 6 -4.560 11.862 -0.539 1.00 0.00 O ATOM 85 CB LEU A 6 -6.221 8.687 -1.393 1.00 0.00 C ATOM 86 CG LEU A 6 -7.522 7.923 -1.133 1.00 0.00 C ATOM 87 CD1 LEU A 6 -7.251 6.429 -0.943 1.00 0.00 C ATOM 88 CD2 LEU A 6 -8.283 8.523 0.053 1.00 0.00 C ATOM 0 H LEU A 6 -7.739 10.428 -2.286 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.331 10.091 0.173 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.026 8.679 -2.465 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.403 8.146 -0.917 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.160 8.026 -2.011 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.191 5.909 -0.760 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.783 6.027 -1.842 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.585 6.285 -0.092 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.203 7.962 0.216 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.662 8.471 0.948 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.526 9.564 -0.160 1.00 0.00 H new ATOM 99 N LEU A 7 -4.070 10.254 -2.052 1.00 0.00 N ATOM 100 CA LEU A 7 -2.770 10.809 -2.387 1.00 0.00 C ATOM 101 C LEU A 7 -2.262 11.650 -1.214 1.00 0.00 C ATOM 102 O LEU A 7 -2.272 11.197 -0.072 1.00 0.00 O ATOM 103 CB LEU A 7 -2.839 11.575 -3.709 1.00 0.00 C ATOM 104 CG LEU A 7 -3.351 10.787 -4.917 1.00 0.00 C ATOM 105 CD1 LEU A 7 -3.338 11.649 -6.180 1.00 0.00 C ATOM 106 CD2 LEU A 7 -2.561 9.489 -5.099 1.00 0.00 C ATOM 0 H LEU A 7 -4.314 9.403 -2.558 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.044 10.011 -2.546 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.482 12.444 -3.569 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.842 11.950 -3.941 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.388 10.509 -4.729 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.706 11.065 -7.023 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.979 12.519 -6.034 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.320 11.979 -6.385 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.945 8.948 -5.964 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.508 9.723 -5.255 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.667 8.870 -4.208 1.00 0.00 H new ATOM 117 N ARG A 8 -1.830 12.859 -1.539 1.00 0.00 N ATOM 118 CA ARG A 8 -1.319 13.768 -0.526 1.00 0.00 C ATOM 119 C ARG A 8 -0.522 12.996 0.526 1.00 0.00 C ATOM 120 O ARG A 8 0.665 12.730 0.340 1.00 0.00 O ATOM 121 CB ARG A 8 -2.458 14.524 0.160 1.00 0.00 C ATOM 122 CG ARG A 8 -3.049 15.587 -0.768 1.00 0.00 C ATOM 123 CD ARG A 8 -2.023 16.681 -1.072 1.00 0.00 C ATOM 124 NE ARG A 8 -1.608 16.607 -2.491 1.00 0.00 N ATOM 125 CZ ARG A 8 -0.897 17.556 -3.116 1.00 0.00 C ATOM 126 NH1 ARG A 8 -0.519 18.656 -2.453 1.00 0.00 N ATOM 127 NH2 ARG A 8 -0.566 17.402 -4.406 1.00 0.00 N ATOM 0 H ARG A 8 -1.823 13.231 -2.489 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.669 14.487 -1.023 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.237 13.822 0.458 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.089 14.996 1.071 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.376 15.122 -1.698 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.931 16.029 -0.305 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.451 17.661 -0.861 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.154 16.566 -0.424 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.880 15.783 -3.026 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.772 18.772 -1.472 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.022 19.378 -2.929 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.855 16.564 -4.910 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.025 18.123 -4.883 1.00 0.00 H new ATOM 138 N GLU A 9 -1.205 12.657 1.610 1.00 0.00 N ATOM 139 CA GLU A 9 -0.575 11.921 2.692 1.00 0.00 C ATOM 140 C GLU A 9 0.221 10.739 2.136 1.00 0.00 C ATOM 141 O GLU A 9 1.223 10.332 2.721 1.00 0.00 O ATOM 142 CB GLU A 9 -1.614 11.452 3.713 1.00 0.00 C ATOM 143 CG GLU A 9 -2.458 10.306 3.150 1.00 0.00 C ATOM 144 CD GLU A 9 -3.289 9.644 4.249 1.00 0.00 C ATOM 145 OE1 GLU A 9 -2.671 9.219 5.250 1.00 0.00 O ATOM 146 OE2 GLU A 9 -4.523 9.578 4.066 1.00 0.00 O ATOM 0 H GLU A 9 -2.189 12.879 1.762 1.00 0.00 H new ATOM 0 HA GLU A 9 0.116 12.589 3.207 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.112 11.125 4.624 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.262 12.285 3.987 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.118 10.685 2.369 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.807 9.565 2.685 1.00 0.00 H new ATOM 151 N VAL A 10 -0.253 10.222 1.014 1.00 0.00 N ATOM 152 CA VAL A 10 0.400 9.094 0.372 1.00 0.00 C ATOM 153 C VAL A 10 1.589 9.600 -0.449 1.00 0.00 C ATOM 154 O VAL A 10 2.737 9.268 -0.157 1.00 0.00 O ATOM 155 CB VAL A 10 -0.610 8.306 -0.462 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.036 7.061 -1.074 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.837 7.932 0.373 1.00 0.00 C ATOM 0 H VAL A 10 -1.084 10.564 0.531 1.00 0.00 H new ATOM 0 HA VAL A 10 0.790 8.403 1.120 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.942 8.947 -1.279 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.704 6.519 -1.662 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.863 7.360 -1.718 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.410 6.417 -0.278 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.540 7.372 -0.244 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.528 7.318 1.219 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.318 8.839 0.739 1.00 0.00 H new ATOM 167 N LEU A 11 1.271 10.395 -1.461 1.00 0.00 N ATOM 168 CA LEU A 11 2.299 10.949 -2.327 1.00 0.00 C ATOM 169 C LEU A 11 3.441 11.497 -1.470 1.00 0.00 C ATOM 170 O LEU A 11 4.589 11.531 -1.908 1.00 0.00 O ATOM 171 CB LEU A 11 1.694 11.983 -3.280 1.00 0.00 C ATOM 172 CG LEU A 11 1.229 13.293 -2.641 1.00 0.00 C ATOM 173 CD1 LEU A 11 2.414 14.074 -2.068 1.00 0.00 C ATOM 174 CD2 LEU A 11 0.417 14.129 -3.633 1.00 0.00 C ATOM 0 H LEU A 11 0.318 10.668 -1.700 1.00 0.00 H new ATOM 0 HA LEU A 11 2.723 10.171 -2.963 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.433 12.218 -4.046 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.843 11.527 -3.787 1.00 0.00 H new ATOM 0 HG LEU A 11 0.569 13.052 -1.808 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.056 15.001 -1.620 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.913 13.472 -1.308 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.118 14.306 -2.867 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.099 15.055 -3.154 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.033 14.363 -4.501 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.460 13.565 -3.952 1.00 0.00 H new ATOM 185 N GLU A 12 3.086 11.912 -0.263 1.00 0.00 N ATOM 186 CA GLU A 12 4.068 12.456 0.660 1.00 0.00 C ATOM 187 C GLU A 12 4.677 11.338 1.507 1.00 0.00 C ATOM 188 O GLU A 12 5.897 11.194 1.565 1.00 0.00 O ATOM 189 CB GLU A 12 3.446 13.539 1.546 1.00 0.00 C ATOM 190 CG GLU A 12 3.920 14.931 1.123 1.00 0.00 C ATOM 191 CD GLU A 12 3.214 16.020 1.934 1.00 0.00 C ATOM 192 OE1 GLU A 12 3.193 15.880 3.175 1.00 0.00 O ATOM 193 OE2 GLU A 12 2.710 16.968 1.293 1.00 0.00 O ATOM 0 H GLU A 12 2.132 11.883 0.097 1.00 0.00 H new ATOM 0 HA GLU A 12 4.865 12.920 0.080 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.359 13.486 1.483 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.714 13.360 2.587 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.998 15.010 1.262 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.724 15.079 0.061 1.00 0.00 H new HETATM 198 N NLE A 13 3.800 10.576 2.144 1.00 0.00 N HETATM 199 CA NLE A 13 4.238 9.475 2.985 1.00 0.00 C HETATM 200 C NLE A 13 5.326 8.655 2.292 1.00 0.00 C HETATM 201 O NLE A 13 6.350 8.340 2.897 1.00 0.00 O HETATM 202 CB NLE A 13 3.038 8.570 3.319 1.00 0.00 C HETATM 203 CG NLE A 13 3.551 7.215 3.840 1.00 0.00 C HETATM 204 CD NLE A 13 3.456 6.167 2.718 1.00 0.00 C HETATM 205 CE NLE A 13 2.009 6.110 2.194 1.00 0.00 C HETATM 0 HN2 NLE A 13 3.075 11.213 2.474 1.00 0.00 H new HETATM 0 HG3 NLE A 13 4.583 7.310 4.178 1.00 0.00 H new HETATM 0 HG2 NLE A 13 2.962 6.897 4.700 1.00 0.00 H new HETATM 0 HE3 NLE A 13 1.338 5.834 3.008 1.00 0.00 H new HETATM 0 HE2 NLE A 13 1.724 7.087 1.804 1.00 0.00 H new HETATM 0 HE1 NLE A 13 1.939 5.368 1.399 1.00 0.00 H new HETATM 0 HD3 NLE A 13 4.138 6.423 1.907 1.00 0.00 H new HETATM 0 HD2 NLE A 13 3.758 5.189 3.092 1.00 0.00 H new HETATM 0 HB3 NLE A 13 2.407 9.046 4.070 1.00 0.00 H new HETATM 0 HB2 NLE A 13 2.422 8.422 2.432 1.00 0.00 H new HETATM 0 HA NLE A 13 4.654 9.888 3.904 1.00 0.00 H new ATOM 217 N ALA A 14 5.068 8.330 1.033 1.00 0.00 N ATOM 218 CA ALA A 14 6.014 7.553 0.253 1.00 0.00 C ATOM 219 C ALA A 14 7.389 8.222 0.308 1.00 0.00 C ATOM 220 O ALA A 14 8.414 7.543 0.340 1.00 0.00 O ATOM 221 CB ALA A 14 5.496 7.407 -1.180 1.00 0.00 C ATOM 0 H ALA A 14 4.217 8.591 0.535 1.00 0.00 H new ATOM 0 HA ALA A 14 6.119 6.550 0.668 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.206 6.824 -1.766 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.532 6.899 -1.168 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.381 8.394 -1.628 1.00 0.00 H new ATOM 227 N ARG A 15 7.365 9.548 0.321 1.00 0.00 N ATOM 228 CA ARG A 15 8.597 10.316 0.373 1.00 0.00 C ATOM 229 C ARG A 15 9.278 10.137 1.732 1.00 0.00 C ATOM 230 O ARG A 15 10.505 10.118 1.818 1.00 0.00 O ATOM 231 CB ARG A 15 8.329 11.803 0.137 1.00 0.00 C ATOM 232 CG ARG A 15 7.543 12.020 -1.158 1.00 0.00 C ATOM 233 CD ARG A 15 8.399 11.688 -2.382 1.00 0.00 C ATOM 234 NE ARG A 15 9.367 12.779 -2.631 1.00 0.00 N ATOM 235 CZ ARG A 15 9.930 13.025 -3.822 1.00 0.00 C ATOM 236 NH1 ARG A 15 9.623 12.263 -4.880 1.00 0.00 N ATOM 237 NH2 ARG A 15 10.799 14.037 -3.955 1.00 0.00 N ATOM 0 H ARG A 15 6.513 10.108 0.296 1.00 0.00 H new ATOM 0 HA ARG A 15 9.251 9.946 -0.416 1.00 0.00 H new ATOM 0 HB2 ARG A 15 7.771 12.214 0.978 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.274 12.343 0.088 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.650 11.395 -1.154 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.207 13.056 -1.215 1.00 0.00 H new ATOM 0 HD2 ARG A 15 8.929 10.749 -2.222 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.762 11.549 -3.255 1.00 0.00 H new ATOM 0 HE ARG A 15 9.621 13.381 -1.848 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.960 11.494 -4.780 1.00 0.00 H new ATOM 0 HH12 ARG A 15 10.052 12.451 -5.786 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.031 14.619 -3.150 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.228 14.225 -4.861 1.00 0.00 H new ATOM 248 N ALA A 16 8.451 10.009 2.759 1.00 0.00 N ATOM 249 CA ALA A 16 8.958 9.832 4.109 1.00 0.00 C ATOM 250 C ALA A 16 9.226 8.346 4.358 1.00 0.00 C ATOM 251 O ALA A 16 9.917 7.988 5.311 1.00 0.00 O ATOM 252 CB ALA A 16 7.961 10.420 5.111 1.00 0.00 C ATOM 0 H ALA A 16 7.434 10.024 2.684 1.00 0.00 H new ATOM 0 HA ALA A 16 9.901 10.364 4.237 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.342 10.287 6.124 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.827 11.483 4.910 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.003 9.909 5.014 1.00 0.00 H new ATOM 258 N GLU A 17 8.664 7.523 3.485 1.00 0.00 N ATOM 259 CA GLU A 17 8.835 6.084 3.600 1.00 0.00 C ATOM 260 C GLU A 17 9.846 5.587 2.565 1.00 0.00 C ATOM 261 O GLU A 17 10.240 4.420 2.588 1.00 0.00 O ATOM 262 CB GLU A 17 7.496 5.360 3.449 1.00 0.00 C ATOM 263 CG GLU A 17 6.642 5.518 4.709 1.00 0.00 C ATOM 264 CD GLU A 17 5.435 4.578 4.675 1.00 0.00 C ATOM 265 OE1 GLU A 17 5.457 3.656 3.833 1.00 0.00 O ATOM 266 OE2 GLU A 17 4.516 4.805 5.493 1.00 0.00 O ATOM 0 H GLU A 17 8.091 7.824 2.697 1.00 0.00 H new ATOM 0 HA GLU A 17 9.222 5.861 4.594 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.958 5.758 2.589 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.671 4.302 3.254 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.247 5.307 5.591 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.301 6.550 4.795 1.00 0.00 H new ATOM 271 N GLN A 18 10.238 6.493 1.683 1.00 0.00 N ATOM 272 CA GLN A 18 11.196 6.162 0.643 1.00 0.00 C ATOM 273 C GLN A 18 12.574 5.898 1.255 1.00 0.00 C ATOM 274 O GLN A 18 13.521 6.641 1.002 1.00 0.00 O ATOM 275 CB GLN A 18 11.267 7.269 -0.412 1.00 0.00 C ATOM 276 CG GLN A 18 11.100 6.695 -1.819 1.00 0.00 C ATOM 277 CD GLN A 18 10.791 7.803 -2.829 1.00 0.00 C ATOM 278 OE1 GLN A 18 11.396 8.958 -2.566 1.00 0.00 O flip ATOM 279 NE2 GLN A 18 10.055 7.620 -3.784 1.00 0.00 N flip ATOM 0 H GLN A 18 9.909 7.458 1.667 1.00 0.00 H new ATOM 0 HA GLN A 18 10.861 5.252 0.144 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.489 8.008 -0.222 1.00 0.00 H new ATOM 0 HB3 GLN A 18 12.223 7.787 -0.338 1.00 0.00 H new ATOM 0 HG2 GLN A 18 12.010 6.173 -2.113 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.296 5.960 -1.823 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.622 6.707 -3.927 1.00 0.00 H new ATOM 0 HE22 GLN A 18 9.872 8.380 -4.440 1.00 0.00 H new HETATM 286 N 2ML A 19 12.642 4.839 2.047 1.00 0.00 N HETATM 287 CA 2ML A 19 13.888 4.468 2.696 1.00 0.00 C HETATM 288 CB1 2ML A 19 14.374 5.597 3.606 1.00 0.00 C HETATM 289 CB2 2ML A 19 14.946 4.284 1.593 1.00 0.00 C HETATM 290 CG 2ML A 19 13.542 5.849 4.866 1.00 0.00 C HETATM 291 CD1 2ML A 19 14.217 5.243 6.098 1.00 0.00 C HETATM 292 CD2 2ML A 19 13.257 7.341 5.045 1.00 0.00 C HETATM 293 C 2ML A 19 13.705 3.131 3.418 1.00 0.00 C HETATM 294 O 2ML A 19 14.593 2.281 3.392 1.00 0.00 O HETATM 0 HD23 2ML A 19 14.198 7.883 5.134 1.00 0.00 H new HETATM 0 HD22 2ML A 19 12.705 7.712 4.182 1.00 0.00 H new HETATM 0 HD21 2ML A 19 12.664 7.493 5.947 1.00 0.00 H new HETATM 0 HD13 2ML A 19 14.326 4.167 5.961 1.00 0.00 H new HETATM 0 HD12 2ML A 19 15.200 5.693 6.233 1.00 0.00 H new HETATM 0 HD11 2ML A 19 13.606 5.436 6.980 1.00 0.00 H new HETATM 0 HB23 2ML A 19 14.625 3.499 0.908 1.00 0.00 H new HETATM 0 HB22 2ML A 19 15.066 5.218 1.044 1.00 0.00 H new HETATM 0 HB21 2ML A 19 15.898 4.004 2.045 1.00 0.00 H new HETATM 0 HB12 2ML A 19 15.398 5.378 3.909 1.00 0.00 H new HETATM 0 HB11 2ML A 19 14.404 6.518 3.024 1.00 0.00 H new HETATM 0 HG 2ML A 19 12.581 5.350 4.747 1.00 0.00 H new ATOM 308 N ALA A 20 12.547 2.988 4.045 1.00 0.00 N ATOM 309 CA ALA A 20 12.236 1.769 4.773 1.00 0.00 C ATOM 310 C ALA A 20 11.564 0.772 3.827 1.00 0.00 C ATOM 311 O ALA A 20 12.061 -0.336 3.633 1.00 0.00 O ATOM 312 CB ALA A 20 11.361 2.106 5.983 1.00 0.00 C ATOM 0 H ALA A 20 11.813 3.696 4.064 1.00 0.00 H new ATOM 0 HA ALA A 20 13.147 1.304 5.149 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.128 1.192 6.529 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.895 2.794 6.638 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.436 2.573 5.644 1.00 0.00 H new ATOM 318 N GLN A 21 10.444 1.203 3.263 1.00 0.00 N ATOM 319 CA GLN A 21 9.699 0.361 2.343 1.00 0.00 C ATOM 320 C GLN A 21 10.659 -0.434 1.457 1.00 0.00 C ATOM 321 O GLN A 21 10.350 -1.554 1.051 1.00 0.00 O ATOM 322 CB GLN A 21 8.735 1.195 1.497 1.00 0.00 C ATOM 323 CG GLN A 21 9.112 1.136 0.017 1.00 0.00 C ATOM 324 CD GLN A 21 10.165 2.193 -0.324 1.00 0.00 C ATOM 325 OE1 GLN A 21 10.841 2.641 0.729 1.00 0.00 O flip ATOM 326 NE2 GLN A 21 10.351 2.575 -1.468 1.00 0.00 N flip ATOM 0 H GLN A 21 10.036 2.123 3.426 1.00 0.00 H new ATOM 0 HA GLN A 21 9.104 -0.344 2.924 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.717 0.828 1.631 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.749 2.230 1.838 1.00 0.00 H new ATOM 0 HG2 GLN A 21 9.495 0.145 -0.225 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.223 1.292 -0.595 1.00 0.00 H new ATOM 0 HE21 GLN A 21 9.796 2.189 -2.231 1.00 0.00 H new ATOM 0 HE22 GLN A 21 11.062 3.281 -1.661 1.00 0.00 H new ATOM 333 N GLU A 22 11.803 0.175 1.180 1.00 0.00 N ATOM 334 CA GLU A 22 12.809 -0.464 0.350 1.00 0.00 C ATOM 335 C GLU A 22 13.347 -1.721 1.037 1.00 0.00 C ATOM 336 O GLU A 22 13.121 -2.834 0.565 1.00 0.00 O ATOM 337 CB GLU A 22 13.944 0.509 0.019 1.00 0.00 C ATOM 338 CG GLU A 22 14.310 0.439 -1.464 1.00 0.00 C ATOM 339 CD GLU A 22 13.231 -0.296 -2.263 1.00 0.00 C ATOM 340 OE1 GLU A 22 12.933 0.088 -3.403 1.00 0.00 O ATOM 0 H GLU A 22 12.055 1.104 1.516 1.00 0.00 H new ATOM 0 HA GLU A 22 12.342 -0.761 -0.589 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.644 1.525 0.276 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.819 0.273 0.625 1.00 0.00 H new ATOM 0 HG2 GLU A 22 14.436 1.447 -1.859 1.00 0.00 H new ATOM 0 HG3 GLU A 22 15.266 -0.071 -1.582 1.00 0.00 H new ATOM 347 N ALA A 23 14.047 -1.500 2.140 1.00 0.00 N ATOM 348 CA ALA A 23 14.619 -2.601 2.895 1.00 0.00 C ATOM 349 C ALA A 23 13.509 -3.586 3.271 1.00 0.00 C ATOM 350 O ALA A 23 13.783 -4.740 3.594 1.00 0.00 O ATOM 351 CB ALA A 23 15.352 -2.052 4.121 1.00 0.00 C ATOM 0 H ALA A 23 14.231 -0.575 2.529 1.00 0.00 H new ATOM 0 HA ALA A 23 15.350 -3.142 2.293 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.782 -2.878 4.688 1.00 0.00 H new ATOM 0 HB2 ALA A 23 16.148 -1.380 3.799 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.649 -1.506 4.751 1.00 0.00 H new ATOM 357 N HIS A 24 12.281 -3.092 3.218 1.00 0.00 N ATOM 358 CA HIS A 24 11.130 -3.913 3.549 1.00 0.00 C ATOM 359 C HIS A 24 10.923 -4.970 2.461 1.00 0.00 C ATOM 360 O HIS A 24 11.130 -6.159 2.697 1.00 0.00 O ATOM 361 CB HIS A 24 9.890 -3.046 3.776 1.00 0.00 C ATOM 362 CG HIS A 24 9.191 -3.305 5.089 1.00 0.00 C ATOM 363 ND1 HIS A 24 9.566 -2.693 6.272 1.00 0.00 N ATOM 364 CD2 HIS A 24 8.135 -4.114 5.392 1.00 0.00 C ATOM 365 CE1 HIS A 24 8.767 -3.123 7.238 1.00 0.00 C ATOM 366 NE2 HIS A 24 7.882 -4.004 6.690 1.00 0.00 N ATOM 0 H HIS A 24 12.058 -2.133 2.951 1.00 0.00 H new ATOM 0 HA HIS A 24 11.312 -4.437 4.487 1.00 0.00 H new ATOM 0 HB2 HIS A 24 10.180 -1.996 3.732 1.00 0.00 H new ATOM 0 HB3 HIS A 24 9.186 -3.217 2.962 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.596 -4.738 4.694 1.00 0.00 H new ATOM 0 HE1 HIS A 24 8.809 -2.828 8.276 1.00 0.00 H new ATOM 0 HE2 HIS A 24 7.146 -4.498 7.195 1.00 0.00 H new ATOM 374 N LYS A 25 10.517 -4.497 1.292 1.00 0.00 N ATOM 375 CA LYS A 25 10.280 -5.386 0.167 1.00 0.00 C ATOM 376 C LYS A 25 11.538 -6.217 -0.094 1.00 0.00 C ATOM 377 O LYS A 25 11.451 -7.345 -0.580 1.00 0.00 O ATOM 378 CB LYS A 25 9.805 -4.592 -1.052 1.00 0.00 C ATOM 379 CG LYS A 25 10.942 -3.755 -1.640 1.00 0.00 C ATOM 380 CD LYS A 25 10.465 -2.341 -1.978 1.00 0.00 C ATOM 381 CE LYS A 25 11.205 -1.788 -3.197 1.00 0.00 C ATOM 382 NZ LYS A 25 12.664 -1.762 -2.949 1.00 0.00 N ATOM 0 H LYS A 25 10.346 -3.510 1.099 1.00 0.00 H new ATOM 0 HA LYS A 25 9.476 -6.086 0.397 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.423 -5.276 -1.810 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.979 -3.940 -0.766 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.766 -3.704 -0.929 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.326 -4.237 -2.539 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.393 -2.352 -2.174 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.626 -1.685 -1.122 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.989 -2.403 -4.071 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.850 -0.782 -3.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.110 -1.059 -3.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.066 -2.701 -3.143 1.00 0.00 H new ATOM 394 N ASN A 26 12.677 -5.630 0.239 1.00 0.00 N ATOM 395 CA ASN A 26 13.952 -6.301 0.047 1.00 0.00 C ATOM 396 C ASN A 26 13.988 -7.569 0.904 1.00 0.00 C ATOM 397 O ASN A 26 14.743 -8.495 0.617 1.00 0.00 O ATOM 398 CB ASN A 26 15.116 -5.408 0.475 1.00 0.00 C ATOM 399 CG ASN A 26 15.908 -4.921 -0.740 1.00 0.00 C ATOM 400 OD1 ASN A 26 17.036 -5.321 -0.980 1.00 0.00 O ATOM 401 ND2 ASN A 26 15.258 -4.037 -1.491 1.00 0.00 N ATOM 0 H ASN A 26 12.744 -4.695 0.641 1.00 0.00 H new ATOM 0 HA ASN A 26 14.052 -6.538 -1.012 1.00 0.00 H new ATOM 0 HB2 ASN A 26 14.736 -4.552 1.033 1.00 0.00 H new ATOM 0 HB3 ASN A 26 15.775 -5.959 1.146 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.702 -3.651 -2.324 1.00 0.00 H new ATOM 0 HD22 ASN A 26 14.315 -3.744 -1.234 1.00 0.00 H new ATOM 407 N ARG A 27 13.163 -7.567 1.941 1.00 0.00 N ATOM 408 CA ARG A 27 13.093 -8.705 2.842 1.00 0.00 C ATOM 409 C ARG A 27 12.307 -9.847 2.195 1.00 0.00 C ATOM 410 O ARG A 27 12.436 -11.001 2.598 1.00 0.00 O ATOM 411 CB ARG A 27 12.424 -8.320 4.164 1.00 0.00 C ATOM 412 CG ARG A 27 13.070 -7.070 4.762 1.00 0.00 C ATOM 413 CD ARG A 27 13.387 -7.274 6.246 1.00 0.00 C ATOM 414 NE ARG A 27 12.394 -6.559 7.079 1.00 0.00 N ATOM 415 CZ ARG A 27 12.460 -5.254 7.372 1.00 0.00 C ATOM 416 NH1 ARG A 27 13.472 -4.513 6.904 1.00 0.00 N ATOM 417 NH2 ARG A 27 11.513 -4.691 8.135 1.00 0.00 N ATOM 0 H ARG A 27 12.538 -6.796 2.177 1.00 0.00 H new ATOM 0 HA ARG A 27 14.113 -9.031 3.045 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.361 -8.141 3.999 1.00 0.00 H new ATOM 0 HB3 ARG A 27 12.502 -9.147 4.870 1.00 0.00 H new ATOM 0 HG2 ARG A 27 13.986 -6.834 4.220 1.00 0.00 H new ATOM 0 HG3 ARG A 27 12.401 -6.218 4.643 1.00 0.00 H new ATOM 0 HD2 ARG A 27 13.377 -8.337 6.486 1.00 0.00 H new ATOM 0 HD3 ARG A 27 14.390 -6.907 6.466 1.00 0.00 H new ATOM 0 HE ARG A 27 11.610 -7.094 7.453 1.00 0.00 H new ATOM 0 HH11 ARG A 27 14.193 -4.942 6.324 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.522 -3.519 7.127 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.743 -5.256 8.492 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.562 -3.697 8.359 1.00 0.00 H new ATOM 428 N LYS A 28 11.509 -9.485 1.200 1.00 0.00 N ATOM 429 CA LYS A 28 10.703 -10.465 0.493 1.00 0.00 C ATOM 430 C LYS A 28 11.330 -10.743 -0.876 1.00 0.00 C ATOM 431 O LYS A 28 11.297 -11.873 -1.360 1.00 0.00 O ATOM 432 CB LYS A 28 9.246 -10.008 0.420 1.00 0.00 C ATOM 433 CG LYS A 28 8.712 -9.653 1.809 1.00 0.00 C ATOM 434 CD LYS A 28 8.949 -8.176 2.128 1.00 0.00 C ATOM 435 CE LYS A 28 8.369 -7.810 3.495 1.00 0.00 C ATOM 436 NZ LYS A 28 7.229 -8.694 3.828 1.00 0.00 N ATOM 0 H LYS A 28 11.404 -8.526 0.867 1.00 0.00 H new ATOM 0 HA LYS A 28 10.690 -11.410 1.036 1.00 0.00 H new ATOM 0 HB2 LYS A 28 9.165 -9.142 -0.237 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.635 -10.798 -0.017 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.646 -9.873 1.859 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.201 -10.274 2.560 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.018 -7.964 2.114 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.491 -7.556 1.357 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.141 -7.898 4.260 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.042 -6.770 3.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.722 -8.311 4.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.582 -8.746 3.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.582 -9.646 4.051 1.00 0.00 H new ATOM 446 N LEU A 29 11.887 -9.691 -1.460 1.00 0.00 N ATOM 447 CA LEU A 29 12.520 -9.808 -2.763 1.00 0.00 C ATOM 448 C LEU A 29 13.735 -10.731 -2.654 1.00 0.00 C ATOM 449 O LEU A 29 14.254 -11.200 -3.665 1.00 0.00 O ATOM 450 CB LEU A 29 12.848 -8.423 -3.323 1.00 0.00 C ATOM 451 CG LEU A 29 14.303 -7.970 -3.183 1.00 0.00 C ATOM 452 CD1 LEU A 29 15.229 -8.823 -4.053 1.00 0.00 C ATOM 453 CD2 LEU A 29 14.445 -6.477 -3.488 1.00 0.00 C ATOM 0 H LEU A 29 11.913 -8.755 -1.055 1.00 0.00 H new ATOM 0 HA LEU A 29 11.837 -10.264 -3.480 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.584 -8.409 -4.380 1.00 0.00 H new ATOM 0 HB3 LEU A 29 12.211 -7.692 -2.825 1.00 0.00 H new ATOM 0 HG LEU A 29 14.608 -8.117 -2.147 1.00 0.00 H new ATOM 0 HD11 LEU A 29 16.257 -8.480 -3.935 1.00 0.00 H new ATOM 0 HD12 LEU A 29 15.157 -9.867 -3.746 1.00 0.00 H new ATOM 0 HD13 LEU A 29 14.933 -8.731 -5.098 1.00 0.00 H new ATOM 0 HD21 LEU A 29 15.489 -6.181 -3.381 1.00 0.00 H new ATOM 0 HD22 LEU A 29 14.115 -6.281 -4.508 1.00 0.00 H new ATOM 0 HD23 LEU A 29 13.832 -5.904 -2.792 1.00 0.00 H new HETATM 464 N NLE A 30 14.152 -10.964 -1.417 1.00 0.00 N HETATM 465 CA NLE A 30 15.296 -11.823 -1.164 1.00 0.00 C HETATM 466 C NLE A 30 14.860 -13.278 -0.985 1.00 0.00 C HETATM 467 O NLE A 30 15.644 -14.198 -1.216 1.00 0.00 O HETATM 468 CB NLE A 30 16.035 -11.343 0.097 1.00 0.00 C HETATM 469 CG NLE A 30 15.151 -11.590 1.332 1.00 0.00 C HETATM 470 CD NLE A 30 15.978 -11.361 2.608 1.00 0.00 C HETATM 471 CE NLE A 30 16.946 -12.542 2.809 1.00 0.00 C HETATM 0 HG3 NLE A 30 14.292 -10.920 1.317 1.00 0.00 H new HETATM 0 HG2 NLE A 30 14.761 -12.608 1.316 1.00 0.00 H new HETATM 0 HE3 NLE A 30 16.377 -13.467 2.905 1.00 0.00 H new HETATM 0 HE2 NLE A 30 17.614 -12.615 1.951 1.00 0.00 H new HETATM 0 HE1 NLE A 30 17.533 -12.381 3.713 1.00 0.00 H new HETATM 0 HD3 NLE A 30 16.536 -10.428 2.530 1.00 0.00 H new HETATM 0 HD2 NLE A 30 15.318 -11.267 3.470 1.00 0.00 H new HETATM 0 HB3 NLE A 30 16.981 -11.874 0.201 1.00 0.00 H new HETATM 0 HB2 NLE A 30 16.272 -10.282 0.012 1.00 0.00 H new HETATM 0 HA NLE A 30 15.964 -11.769 -2.024 1.00 0.00 H new ATOM 483 N GLU A 31 13.611 -13.441 -0.573 1.00 0.00 N ATOM 484 CA GLU A 31 13.061 -14.770 -0.360 1.00 0.00 C ATOM 485 C GLU A 31 12.308 -15.239 -1.605 1.00 0.00 C ATOM 486 O GLU A 31 12.314 -16.426 -1.929 1.00 0.00 O ATOM 487 CB GLU A 31 12.154 -14.797 0.873 1.00 0.00 C ATOM 488 CG GLU A 31 10.764 -14.254 0.540 1.00 0.00 C ATOM 489 CD GLU A 31 9.801 -14.460 1.712 1.00 0.00 C ATOM 490 OE1 GLU A 31 9.919 -13.683 2.687 1.00 0.00 O ATOM 491 OE2 GLU A 31 8.969 -15.386 1.609 1.00 0.00 O ATOM 0 H GLU A 31 12.965 -12.676 -0.381 1.00 0.00 H new ATOM 0 HA GLU A 31 13.886 -15.458 -0.178 1.00 0.00 H new ATOM 0 HB2 GLU A 31 12.070 -15.818 1.246 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.600 -14.202 1.670 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.831 -13.192 0.302 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.376 -14.755 -0.347 1.00 0.00 H new HETATM 496 N 2ML A 32 11.674 -14.284 -2.270 1.00 0.00 N HETATM 497 CA 2ML A 32 10.917 -14.584 -3.473 1.00 0.00 C HETATM 498 CB1 2ML A 32 10.273 -13.314 -4.033 1.00 0.00 C HETATM 499 CB2 2ML A 32 9.775 -15.536 -3.073 1.00 0.00 C HETATM 500 CG 2ML A 32 9.095 -12.751 -3.234 1.00 0.00 C HETATM 501 CD1 2ML A 32 9.016 -11.230 -3.374 1.00 0.00 C HETATM 502 CD2 2ML A 32 7.786 -13.433 -3.632 1.00 0.00 C HETATM 503 C 2ML A 32 11.822 -15.307 -4.472 1.00 0.00 C HETATM 504 O 2ML A 32 11.380 -16.220 -5.167 1.00 0.00 O HETATM 0 HD23 2ML A 32 7.598 -13.269 -4.693 1.00 0.00 H new HETATM 0 HD22 2ML A 32 7.860 -14.503 -3.438 1.00 0.00 H new HETATM 0 HD21 2ML A 32 6.966 -13.014 -3.049 1.00 0.00 H new HETATM 0 HD13 2ML A 32 9.937 -10.782 -3.001 1.00 0.00 H new HETATM 0 HD12 2ML A 32 8.884 -10.968 -4.424 1.00 0.00 H new HETATM 0 HD11 2ML A 32 8.171 -10.855 -2.797 1.00 0.00 H new HETATM 0 HB23 2ML A 32 10.194 -16.448 -2.648 1.00 0.00 H new HETATM 0 HB22 2ML A 32 9.139 -15.050 -2.333 1.00 0.00 H new HETATM 0 HB21 2ML A 32 9.183 -15.784 -3.954 1.00 0.00 H new HETATM 0 HB12 2ML A 32 11.040 -12.543 -4.104 1.00 0.00 H new HETATM 0 HB11 2ML A 32 9.933 -13.520 -5.048 1.00 0.00 H new HETATM 0 HG 2ML A 32 9.262 -12.969 -2.179 1.00 0.00 H new HETATM 0 H2 2ML A 32 11.715 -13.327 -1.919 1.00 0.00 H new ATOM 518 N ILE A 33 13.072 -14.869 -4.516 1.00 0.00 N ATOM 519 CA ILE A 33 14.042 -15.462 -5.421 1.00 0.00 C ATOM 520 C ILE A 33 13.905 -16.985 -5.381 1.00 0.00 C ATOM 521 O ILE A 33 14.021 -17.650 -6.409 1.00 0.00 O ATOM 522 CB ILE A 33 15.451 -14.963 -5.096 1.00 0.00 C ATOM 523 CG1 ILE A 33 15.953 -15.555 -3.777 1.00 0.00 C ATOM 524 CG2 ILE A 33 15.505 -13.434 -5.094 1.00 0.00 C ATOM 525 CD1 ILE A 33 16.595 -16.927 -4.002 1.00 0.00 C ATOM 0 H ILE A 33 13.435 -14.110 -3.939 1.00 0.00 H new ATOM 0 HA ILE A 33 13.847 -15.151 -6.447 1.00 0.00 H new ATOM 0 HB ILE A 33 16.124 -15.308 -5.881 1.00 0.00 H new ATOM 0 HG12 ILE A 33 16.679 -14.880 -3.324 1.00 0.00 H new ATOM 0 HG13 ILE A 33 15.123 -15.648 -3.076 1.00 0.00 H new ATOM 0 HG21 ILE A 33 16.518 -13.106 -4.860 1.00 0.00 H new ATOM 0 HG22 ILE A 33 15.220 -13.059 -6.077 1.00 0.00 H new ATOM 0 HG23 ILE A 33 14.816 -13.047 -4.344 1.00 0.00 H new ATOM 0 HD11 ILE A 33 16.944 -17.326 -3.050 1.00 0.00 H new ATOM 0 HD12 ILE A 33 15.860 -17.606 -4.433 1.00 0.00 H new ATOM 0 HD13 ILE A 33 17.439 -16.826 -4.684 1.00 0.00 H new HETATM 536 N NH2 A 34 13.660 -17.493 -4.183 1.00 0.00 N TER 539 NH2 A 34