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+ 167: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=-0.85,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.468 X(o=-0.47,f=-0.53) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 176:sc= -25.8! (180deg=-26.4!) USER MOD Single : A 26 ASN : amide:sc= -0.0186 X(o=-0.019,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -145:sc= -0.384 (180deg=-2.14!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.596 9.172 -6.500 1.00 0.00 N ATOM 2 CA ASP A 1 -14.146 9.863 -5.347 1.00 0.00 C ATOM 3 C ASP A 1 -13.609 9.221 -4.067 1.00 0.00 C ATOM 4 O ASP A 1 -14.364 8.967 -3.130 1.00 0.00 O ATOM 5 CB ASP A 1 -15.673 9.762 -5.321 1.00 0.00 C ATOM 6 CG ASP A 1 -16.382 10.880 -4.555 1.00 0.00 C ATOM 7 OD1 ASP A 1 -15.700 11.883 -4.255 1.00 0.00 O ATOM 8 OD2 ASP A 1 -17.591 10.704 -4.284 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.118 9.452 -7.355 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.593 9.423 -6.609 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.683 8.145 -6.363 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.854 10.911 -5.412 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -16.039 9.757 -6.348 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.951 8.806 -4.878 1.00 0.00 H new ATOM 12 N LEU A 2 -12.306 8.976 -4.067 1.00 0.00 N ATOM 13 CA LEU A 2 -11.659 8.368 -2.918 1.00 0.00 C ATOM 14 C LEU A 2 -10.149 8.309 -3.161 1.00 0.00 C ATOM 15 O LEU A 2 -9.360 8.503 -2.238 1.00 0.00 O ATOM 16 CB LEU A 2 -12.286 7.008 -2.607 1.00 0.00 C ATOM 17 CG LEU A 2 -11.670 5.806 -3.325 1.00 0.00 C ATOM 18 CD1 LEU A 2 -11.754 5.973 -4.844 1.00 0.00 C ATOM 19 CD2 LEU A 2 -10.237 5.559 -2.853 1.00 0.00 C ATOM 0 H LEU A 2 -11.682 9.188 -4.845 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.815 8.976 -2.027 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.220 6.837 -1.532 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.346 7.053 -2.859 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.250 4.920 -3.066 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.309 5.105 -5.331 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.798 6.061 -5.143 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.214 6.872 -5.142 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.824 4.699 -3.380 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.628 6.439 -3.061 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.236 5.363 -1.781 1.00 0.00 H new ATOM 30 N THR A 3 -9.793 8.039 -4.408 1.00 0.00 N ATOM 31 CA THR A 3 -8.393 7.951 -4.784 1.00 0.00 C ATOM 32 C THR A 3 -7.724 9.323 -4.675 1.00 0.00 C ATOM 33 O THR A 3 -6.816 9.513 -3.867 1.00 0.00 O ATOM 34 CB THR A 3 -8.317 7.348 -6.187 1.00 0.00 C ATOM 35 OG1 THR A 3 -8.676 5.982 -5.999 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.885 7.285 -6.722 1.00 0.00 C ATOM 0 H THR A 3 -10.450 7.878 -5.171 1.00 0.00 H new ATOM 0 HA THR A 3 -7.842 7.301 -4.105 1.00 0.00 H new ATOM 0 HB THR A 3 -8.933 7.936 -6.867 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.654 5.516 -6.861 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.889 6.849 -7.721 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.469 8.291 -6.767 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.276 6.670 -6.060 1.00 0.00 H new HETATM 44 N DPN A 4 -8.199 10.244 -5.500 1.00 0.00 N HETATM 45 CA DPN A 4 -7.659 11.593 -5.509 1.00 0.00 C HETATM 46 C DPN A 4 -7.591 12.164 -4.089 1.00 0.00 C HETATM 47 O DPN A 4 -6.786 13.051 -3.811 1.00 0.00 O HETATM 48 CB DPN A 4 -6.242 11.504 -6.077 1.00 0.00 C HETATM 49 CG DPN A 4 -5.999 12.410 -7.286 1.00 0.00 C HETATM 50 CD1 DPN A 4 -6.296 11.967 -8.538 1.00 0.00 C HETATM 51 CD2 DPN A 4 -5.488 13.657 -7.109 1.00 0.00 C HETATM 52 CE1 DPN A 4 -6.070 12.809 -9.660 1.00 0.00 C HETATM 53 CE2 DPN A 4 -5.262 14.498 -8.231 1.00 0.00 C HETATM 54 CZ DPN A 4 -5.559 14.056 -9.482 1.00 0.00 C HETATM 0 HZ DPN A 4 -5.387 14.702 -10.343 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -4.851 15.497 -8.089 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -6.306 12.455 -10.663 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -5.252 14.012 -6.106 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -6.707 10.967 -8.680 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -5.530 11.763 -5.293 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -6.040 10.472 -6.363 1.00 0.00 H new HETATM 0 HA DPN A 4 -8.296 12.245 -6.106 1.00 0.00 H new HETATM 0 H2 DPN A 4 -8.305 9.731 -6.375 1.00 0.00 H new ATOM 64 N HIS A 5 -8.448 11.632 -3.231 1.00 0.00 N ATOM 65 CA HIS A 5 -8.496 12.078 -1.848 1.00 0.00 C ATOM 66 C HIS A 5 -7.287 11.528 -1.090 1.00 0.00 C ATOM 67 O HIS A 5 -6.739 12.200 -0.216 1.00 0.00 O ATOM 68 CB HIS A 5 -9.828 11.694 -1.199 1.00 0.00 C ATOM 69 CG HIS A 5 -10.437 12.786 -0.354 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.869 13.991 -0.883 1.00 0.00 N ATOM 71 CD2 HIS A 5 -10.682 12.844 0.986 1.00 0.00 C ATOM 72 CE1 HIS A 5 -11.350 14.733 0.104 1.00 0.00 C ATOM 73 NE2 HIS A 5 -11.233 14.021 1.261 1.00 0.00 N ATOM 0 H HIS A 5 -9.115 10.897 -3.466 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.441 13.166 -1.811 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.535 11.417 -1.981 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.677 10.811 -0.579 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.465 12.065 1.702 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.762 15.727 0.009 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.521 14.340 2.186 1.00 0.00 H new ATOM 81 N LEU A 6 -6.904 10.312 -1.451 1.00 0.00 N ATOM 82 CA LEU A 6 -5.770 9.664 -0.816 1.00 0.00 C ATOM 83 C LEU A 6 -4.499 10.459 -1.120 1.00 0.00 C ATOM 84 O LEU A 6 -4.284 11.532 -0.557 1.00 0.00 O ATOM 85 CB LEU A 6 -5.690 8.194 -1.231 1.00 0.00 C ATOM 86 CG LEU A 6 -6.917 7.338 -0.910 1.00 0.00 C ATOM 87 CD1 LEU A 6 -6.520 5.883 -0.659 1.00 0.00 C ATOM 88 CD2 LEU A 6 -7.706 7.928 0.260 1.00 0.00 C ATOM 0 H LEU A 6 -7.360 9.758 -2.176 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.892 9.658 0.267 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.512 8.150 -2.305 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.823 7.747 -0.745 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.576 7.346 -1.778 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.411 5.297 -0.433 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.036 5.479 -1.548 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.830 5.834 0.184 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.573 7.301 0.468 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.069 7.971 1.144 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.039 8.934 0.004 1.00 0.00 H new ATOM 99 N LEU A 7 -3.688 9.902 -2.008 1.00 0.00 N ATOM 100 CA LEU A 7 -2.443 10.546 -2.392 1.00 0.00 C ATOM 101 C LEU A 7 -1.991 11.483 -1.272 1.00 0.00 C ATOM 102 O LEU A 7 -1.950 11.088 -0.106 1.00 0.00 O ATOM 103 CB LEU A 7 -2.597 11.240 -3.748 1.00 0.00 C ATOM 104 CG LEU A 7 -3.061 10.353 -4.906 1.00 0.00 C ATOM 105 CD1 LEU A 7 -3.134 11.149 -6.210 1.00 0.00 C ATOM 106 CD2 LEU A 7 -2.173 9.114 -5.039 1.00 0.00 C ATOM 0 H LEU A 7 -3.869 9.012 -2.472 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.655 9.804 -2.524 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.308 12.059 -3.636 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.639 11.684 -4.018 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.069 10.003 -4.685 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.466 10.496 -7.017 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.840 11.972 -6.095 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.148 11.548 -6.449 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.525 8.502 -5.869 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.144 9.422 -5.226 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.216 8.535 -4.117 1.00 0.00 H new ATOM 117 N ARG A 8 -1.662 12.706 -1.660 1.00 0.00 N ATOM 118 CA ARG A 8 -1.214 13.702 -0.702 1.00 0.00 C ATOM 119 C ARG A 8 -0.342 13.049 0.372 1.00 0.00 C ATOM 120 O ARG A 8 0.862 12.880 0.180 1.00 0.00 O ATOM 121 CB ARG A 8 -2.401 14.396 -0.033 1.00 0.00 C ATOM 122 CG ARG A 8 -3.090 15.358 -1.002 1.00 0.00 C ATOM 123 CD ARG A 8 -2.164 16.516 -1.379 1.00 0.00 C ATOM 124 NE ARG A 8 -1.715 16.369 -2.783 1.00 0.00 N ATOM 125 CZ ARG A 8 -0.944 17.258 -3.421 1.00 0.00 C ATOM 126 NH1 ARG A 8 -0.530 18.365 -2.787 1.00 0.00 N ATOM 127 NH2 ARG A 8 -0.586 17.043 -4.694 1.00 0.00 N ATOM 0 H ARG A 8 -1.697 13.030 -2.626 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.632 14.447 -1.245 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.115 13.649 0.313 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.059 14.942 0.846 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.390 14.820 -1.901 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.000 15.749 -0.546 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.685 17.465 -1.253 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.302 16.535 -0.713 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.012 15.539 -3.296 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.803 18.530 -1.818 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.058 19.042 -3.274 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.901 16.202 -5.177 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.001 17.721 -5.180 1.00 0.00 H new ATOM 138 N GLU A 9 -0.982 12.702 1.479 1.00 0.00 N ATOM 139 CA GLU A 9 -0.279 12.072 2.584 1.00 0.00 C ATOM 140 C GLU A 9 0.594 10.924 2.073 1.00 0.00 C ATOM 141 O GLU A 9 1.623 10.610 2.669 1.00 0.00 O ATOM 142 CB GLU A 9 -1.261 11.582 3.648 1.00 0.00 C ATOM 143 CG GLU A 9 -2.062 10.380 3.144 1.00 0.00 C ATOM 144 CD GLU A 9 -3.108 9.947 4.174 1.00 0.00 C ATOM 145 OE1 GLU A 9 -2.685 9.414 5.222 1.00 0.00 O ATOM 146 OE2 GLU A 9 -4.307 10.157 3.889 1.00 0.00 O ATOM 0 H GLU A 9 -1.980 12.845 1.635 1.00 0.00 H new ATOM 0 HA GLU A 9 0.369 12.815 3.048 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.716 11.307 4.551 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.942 12.389 3.919 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.554 10.634 2.205 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.387 9.550 2.935 1.00 0.00 H new ATOM 151 N VAL A 10 0.152 10.331 0.973 1.00 0.00 N ATOM 152 CA VAL A 10 0.880 9.226 0.375 1.00 0.00 C ATOM 153 C VAL A 10 2.015 9.777 -0.489 1.00 0.00 C ATOM 154 O VAL A 10 3.188 9.531 -0.211 1.00 0.00 O ATOM 155 CB VAL A 10 -0.081 8.325 -0.403 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.591 7.006 -0.786 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.365 8.077 0.393 1.00 0.00 C ATOM 0 H VAL A 10 -0.701 10.596 0.481 1.00 0.00 H new ATOM 0 HA VAL A 10 1.332 8.604 1.148 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.352 8.841 -1.324 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.115 6.385 -1.338 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.461 7.209 -1.410 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.906 6.483 0.117 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.031 7.434 -0.182 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.119 7.593 1.338 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.860 9.028 0.591 1.00 0.00 H new ATOM 167 N LEU A 11 1.627 10.511 -1.521 1.00 0.00 N ATOM 168 CA LEU A 11 2.598 11.100 -2.429 1.00 0.00 C ATOM 169 C LEU A 11 3.709 11.770 -1.617 1.00 0.00 C ATOM 170 O LEU A 11 4.840 11.889 -2.085 1.00 0.00 O ATOM 171 CB LEU A 11 1.906 12.041 -3.418 1.00 0.00 C ATOM 172 CG LEU A 11 1.360 13.345 -2.833 1.00 0.00 C ATOM 173 CD1 LEU A 11 2.494 14.228 -2.309 1.00 0.00 C ATOM 174 CD2 LEU A 11 0.484 14.078 -3.851 1.00 0.00 C ATOM 0 H LEU A 11 0.653 10.712 -1.749 1.00 0.00 H new ATOM 0 HA LEU A 11 3.068 10.327 -3.037 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.614 12.289 -4.209 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.082 11.502 -3.885 1.00 0.00 H new ATOM 0 HG LEU A 11 0.725 13.099 -1.982 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.079 15.148 -1.899 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.038 13.696 -1.529 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.174 14.470 -3.126 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.109 15.001 -3.410 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.074 14.313 -4.737 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.356 13.443 -4.132 1.00 0.00 H new ATOM 185 N GLU A 12 3.347 12.191 -0.414 1.00 0.00 N ATOM 186 CA GLU A 12 4.297 12.846 0.468 1.00 0.00 C ATOM 187 C GLU A 12 5.015 11.811 1.337 1.00 0.00 C ATOM 188 O GLU A 12 6.245 11.754 1.352 1.00 0.00 O ATOM 189 CB GLU A 12 3.607 13.902 1.332 1.00 0.00 C ATOM 190 CG GLU A 12 3.975 15.315 0.871 1.00 0.00 C ATOM 191 CD GLU A 12 3.210 16.370 1.670 1.00 0.00 C ATOM 192 OE1 GLU A 12 1.966 16.257 1.715 1.00 0.00 O ATOM 193 OE2 GLU A 12 3.886 17.266 2.220 1.00 0.00 O ATOM 0 H GLU A 12 2.408 12.091 -0.029 1.00 0.00 H new ATOM 0 HA GLU A 12 5.040 13.356 -0.146 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.526 13.769 1.281 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.896 13.769 2.375 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.047 15.472 0.989 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.751 15.425 -0.190 1.00 0.00 H new HETATM 198 N NLE A 13 4.218 11.019 2.038 1.00 0.00 N HETATM 199 CA NLE A 13 4.763 9.990 2.908 1.00 0.00 C HETATM 200 C NLE A 13 5.897 9.232 2.217 1.00 0.00 C HETATM 201 O NLE A 13 6.954 9.018 2.807 1.00 0.00 O HETATM 202 CB NLE A 13 3.649 9.005 3.306 1.00 0.00 C HETATM 203 CG NLE A 13 4.277 7.745 3.925 1.00 0.00 C HETATM 204 CD NLE A 13 3.165 6.765 4.333 1.00 0.00 C HETATM 205 CE NLE A 13 2.141 6.651 3.190 1.00 0.00 C HETATM 0 HN2 NLE A 13 3.452 11.609 2.363 1.00 0.00 H new HETATM 0 HG3 NLE A 13 4.949 7.272 3.209 1.00 0.00 H new HETATM 0 HG2 NLE A 13 4.876 8.014 4.795 1.00 0.00 H new HETATM 0 HE3 NLE A 13 1.708 7.631 2.991 1.00 0.00 H new HETATM 0 HE2 NLE A 13 2.638 6.285 2.292 1.00 0.00 H new HETATM 0 HE1 NLE A 13 1.351 5.957 3.477 1.00 0.00 H new HETATM 0 HD3 NLE A 13 3.591 5.786 4.554 1.00 0.00 H new HETATM 0 HD2 NLE A 13 2.675 7.112 5.242 1.00 0.00 H new HETATM 0 HB3 NLE A 13 2.971 9.474 4.019 1.00 0.00 H new HETATM 0 HB2 NLE A 13 3.056 8.737 2.432 1.00 0.00 H new HETATM 0 HA NLE A 13 5.165 10.471 3.800 1.00 0.00 H new ATOM 217 N ALA A 14 5.639 8.847 0.974 1.00 0.00 N ATOM 218 CA ALA A 14 6.626 8.118 0.197 1.00 0.00 C ATOM 219 C ALA A 14 7.983 8.814 0.321 1.00 0.00 C ATOM 220 O ALA A 14 9.025 8.163 0.281 1.00 0.00 O ATOM 221 CB ALA A 14 6.155 8.014 -1.255 1.00 0.00 C ATOM 0 H ALA A 14 4.761 9.027 0.487 1.00 0.00 H new ATOM 0 HA ALA A 14 6.741 7.103 0.577 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.895 7.467 -1.839 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.202 7.487 -1.291 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.032 9.014 -1.670 1.00 0.00 H new ATOM 227 N ARG A 15 7.925 10.130 0.472 1.00 0.00 N ATOM 228 CA ARG A 15 9.137 10.922 0.604 1.00 0.00 C ATOM 229 C ARG A 15 9.875 10.553 1.892 1.00 0.00 C ATOM 230 O ARG A 15 11.096 10.396 1.889 1.00 0.00 O ATOM 231 CB ARG A 15 8.818 12.418 0.615 1.00 0.00 C ATOM 232 CG ARG A 15 8.009 12.817 -0.621 1.00 0.00 C ATOM 233 CD ARG A 15 8.864 12.732 -1.886 1.00 0.00 C ATOM 234 NE ARG A 15 9.789 13.885 -1.951 1.00 0.00 N ATOM 235 CZ ARG A 15 9.467 15.078 -2.469 1.00 0.00 C ATOM 236 NH1 ARG A 15 8.240 15.283 -2.970 1.00 0.00 N ATOM 237 NH2 ARG A 15 10.371 16.067 -2.485 1.00 0.00 N ATOM 0 H ARG A 15 7.058 10.667 0.506 1.00 0.00 H new ATOM 0 HA ARG A 15 9.771 10.704 -0.255 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.258 12.667 1.516 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.745 12.991 0.647 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.142 12.164 -0.719 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.631 13.832 -0.501 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.430 11.801 -1.890 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.223 12.719 -2.768 1.00 0.00 H new ATOM 0 HE ARG A 15 10.731 13.764 -1.578 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.551 14.531 -2.957 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.995 16.191 -3.364 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.304 15.911 -2.103 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.126 16.975 -2.879 1.00 0.00 H new ATOM 248 N ALA A 16 9.104 10.426 2.962 1.00 0.00 N ATOM 249 CA ALA A 16 9.669 10.079 4.255 1.00 0.00 C ATOM 250 C ALA A 16 9.785 8.557 4.364 1.00 0.00 C ATOM 251 O ALA A 16 10.483 8.046 5.238 1.00 0.00 O ATOM 252 CB ALA A 16 8.807 10.679 5.366 1.00 0.00 C ATOM 0 H ALA A 16 8.092 10.557 2.960 1.00 0.00 H new ATOM 0 HA ALA A 16 10.671 10.494 4.360 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.231 10.419 6.336 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.781 11.764 5.261 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.794 10.283 5.295 1.00 0.00 H new ATOM 258 N GLU A 17 9.090 7.877 3.464 1.00 0.00 N ATOM 259 CA GLU A 17 9.108 6.424 3.448 1.00 0.00 C ATOM 260 C GLU A 17 10.103 5.915 2.403 1.00 0.00 C ATOM 261 O GLU A 17 10.341 4.714 2.301 1.00 0.00 O ATOM 262 CB GLU A 17 7.708 5.862 3.191 1.00 0.00 C ATOM 263 CG GLU A 17 6.906 5.773 4.492 1.00 0.00 C ATOM 264 CD GLU A 17 5.751 4.780 4.357 1.00 0.00 C ATOM 265 OE1 GLU A 17 5.285 4.604 3.209 1.00 0.00 O ATOM 266 OE2 GLU A 17 5.360 4.218 5.402 1.00 0.00 O ATOM 0 H GLU A 17 8.511 8.305 2.741 1.00 0.00 H new ATOM 0 HA GLU A 17 9.431 6.074 4.428 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.182 6.497 2.478 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.786 4.873 2.739 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.561 5.465 5.307 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.516 6.757 4.751 1.00 0.00 H new ATOM 271 N GLN A 18 10.657 6.857 1.652 1.00 0.00 N ATOM 272 CA GLN A 18 11.621 6.520 0.619 1.00 0.00 C ATOM 273 C GLN A 18 12.922 6.018 1.249 1.00 0.00 C ATOM 274 O GLN A 18 13.970 6.641 1.096 1.00 0.00 O ATOM 275 CB GLN A 18 11.882 7.716 -0.299 1.00 0.00 C ATOM 276 CG GLN A 18 11.737 7.320 -1.770 1.00 0.00 C ATOM 277 CD GLN A 18 12.352 8.380 -2.686 1.00 0.00 C ATOM 278 OE1 GLN A 18 12.224 9.624 -2.236 1.00 0.00 O flip ATOM 279 NE2 GLN A 18 12.909 8.086 -3.731 1.00 0.00 N flip ATOM 0 H GLN A 18 10.456 7.853 1.739 1.00 0.00 H new ATOM 0 HA GLN A 18 11.204 5.719 0.008 1.00 0.00 H new ATOM 0 HB2 GLN A 18 11.183 8.519 -0.064 1.00 0.00 H new ATOM 0 HB3 GLN A 18 12.885 8.104 -0.120 1.00 0.00 H new ATOM 0 HG2 GLN A 18 12.223 6.360 -1.941 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.682 7.191 -2.013 1.00 0.00 H new ATOM 0 HE21 GLN A 18 12.972 7.109 -4.018 1.00 0.00 H new ATOM 0 HE22 GLN A 18 13.311 8.817 -4.318 1.00 0.00 H new HETATM 286 N 2ML A 19 12.810 4.896 1.946 1.00 0.00 N HETATM 287 CA 2ML A 19 13.963 4.304 2.600 1.00 0.00 C HETATM 288 CB1 2ML A 19 14.594 5.298 3.579 1.00 0.00 C HETATM 289 CB2 2ML A 19 15.011 4.011 1.512 1.00 0.00 C HETATM 290 CG 2ML A 19 13.658 5.881 4.638 1.00 0.00 C HETATM 291 CD1 2ML A 19 13.776 5.115 5.957 1.00 0.00 C HETATM 292 CD2 2ML A 19 13.904 7.380 4.821 1.00 0.00 C HETATM 293 C 2ML A 19 13.553 2.980 3.247 1.00 0.00 C HETATM 294 O 2ML A 19 14.189 1.951 3.018 1.00 0.00 O HETATM 0 HD23 2ML A 19 14.934 7.544 5.137 1.00 0.00 H new HETATM 0 HD22 2ML A 19 13.728 7.896 3.877 1.00 0.00 H new HETATM 0 HD21 2ML A 19 13.225 7.770 5.580 1.00 0.00 H new HETATM 0 HD13 2ML A 19 13.512 4.070 5.796 1.00 0.00 H new HETATM 0 HD12 2ML A 19 14.800 5.178 6.324 1.00 0.00 H new HETATM 0 HD11 2ML A 19 13.100 5.551 6.692 1.00 0.00 H new HETATM 0 HB23 2ML A 19 14.592 3.321 0.780 1.00 0.00 H new HETATM 0 HB22 2ML A 19 15.290 4.941 1.016 1.00 0.00 H new HETATM 0 HB21 2ML A 19 15.894 3.564 1.968 1.00 0.00 H new HETATM 0 HB12 2ML A 19 15.421 4.802 4.087 1.00 0.00 H new HETATM 0 HB11 2ML A 19 15.020 6.122 3.006 1.00 0.00 H new HETATM 0 HG 2ML A 19 12.632 5.763 4.289 1.00 0.00 H new ATOM 308 N ALA A 20 12.497 3.048 4.044 1.00 0.00 N ATOM 309 CA ALA A 20 11.996 1.867 4.726 1.00 0.00 C ATOM 310 C ALA A 20 11.385 0.911 3.699 1.00 0.00 C ATOM 311 O ALA A 20 11.759 -0.259 3.636 1.00 0.00 O ATOM 312 CB ALA A 20 10.993 2.286 5.802 1.00 0.00 C ATOM 0 H ALA A 20 11.974 3.903 4.233 1.00 0.00 H new ATOM 0 HA ALA A 20 12.808 1.339 5.226 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.617 1.400 6.314 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.484 2.940 6.522 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.162 2.817 5.338 1.00 0.00 H new ATOM 318 N GLN A 21 10.456 1.446 2.921 1.00 0.00 N ATOM 319 CA GLN A 21 9.790 0.655 1.900 1.00 0.00 C ATOM 320 C GLN A 21 10.791 -0.269 1.205 1.00 0.00 C ATOM 321 O GLN A 21 10.585 -1.479 1.140 1.00 0.00 O ATOM 322 CB GLN A 21 9.078 1.554 0.888 1.00 0.00 C ATOM 323 CG GLN A 21 7.657 1.057 0.615 1.00 0.00 C ATOM 324 CD GLN A 21 6.696 1.511 1.716 1.00 0.00 C ATOM 325 OE1 GLN A 21 6.005 0.720 2.336 1.00 0.00 O ATOM 326 NE2 GLN A 21 6.693 2.825 1.922 1.00 0.00 N ATOM 0 H GLN A 21 10.149 2.417 2.977 1.00 0.00 H new ATOM 0 HA GLN A 21 9.033 0.038 2.384 1.00 0.00 H new ATOM 0 HB2 GLN A 21 9.043 2.576 1.266 1.00 0.00 H new ATOM 0 HB3 GLN A 21 9.644 1.578 -0.043 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.315 1.434 -0.349 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.654 -0.031 0.551 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.298 3.430 1.366 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.086 3.228 2.636 1.00 0.00 H new ATOM 333 N GLU A 22 11.858 0.339 0.703 1.00 0.00 N ATOM 334 CA GLU A 22 12.892 -0.414 0.015 1.00 0.00 C ATOM 335 C GLU A 22 13.310 -1.625 0.850 1.00 0.00 C ATOM 336 O GLU A 22 13.014 -2.764 0.491 1.00 0.00 O ATOM 337 CB GLU A 22 14.097 0.475 -0.303 1.00 0.00 C ATOM 338 CG GLU A 22 13.860 1.278 -1.583 1.00 0.00 C ATOM 339 CD GLU A 22 13.504 0.358 -2.752 1.00 0.00 C ATOM 340 OE1 GLU A 22 13.727 0.720 -3.917 1.00 0.00 O ATOM 0 H GLU A 22 12.027 1.343 0.760 1.00 0.00 H new ATOM 0 HA GLU A 22 12.486 -0.772 -0.931 1.00 0.00 H new ATOM 0 HB2 GLU A 22 14.282 1.155 0.529 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.989 -0.141 -0.415 1.00 0.00 H new ATOM 0 HG2 GLU A 22 13.055 1.995 -1.422 1.00 0.00 H new ATOM 0 HG3 GLU A 22 14.754 1.852 -1.827 1.00 0.00 H new ATOM 347 N ALA A 23 13.995 -1.341 1.948 1.00 0.00 N ATOM 348 CA ALA A 23 14.457 -2.393 2.837 1.00 0.00 C ATOM 349 C ALA A 23 13.292 -3.331 3.158 1.00 0.00 C ATOM 350 O ALA A 23 13.504 -4.489 3.514 1.00 0.00 O ATOM 351 CB ALA A 23 15.067 -1.768 4.094 1.00 0.00 C ATOM 0 H ALA A 23 14.241 -0.396 2.242 1.00 0.00 H new ATOM 0 HA ALA A 23 15.236 -2.987 2.358 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.414 -2.557 4.761 1.00 0.00 H new ATOM 0 HB2 ALA A 23 15.908 -1.134 3.814 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.314 -1.167 4.604 1.00 0.00 H new ATOM 357 N HIS A 24 12.089 -2.796 3.023 1.00 0.00 N ATOM 358 CA HIS A 24 10.890 -3.572 3.294 1.00 0.00 C ATOM 359 C HIS A 24 10.751 -4.683 2.252 1.00 0.00 C ATOM 360 O HIS A 24 10.955 -5.857 2.561 1.00 0.00 O ATOM 361 CB HIS A 24 9.659 -2.666 3.360 1.00 0.00 C ATOM 362 CG HIS A 24 8.799 -2.884 4.582 1.00 0.00 C ATOM 363 ND1 HIS A 24 9.039 -2.256 5.791 1.00 0.00 N ATOM 364 CD2 HIS A 24 7.700 -3.670 4.769 1.00 0.00 C ATOM 365 CE1 HIS A 24 8.120 -2.652 6.659 1.00 0.00 C ATOM 366 NE2 HIS A 24 7.291 -3.529 6.024 1.00 0.00 N ATOM 0 H HIS A 24 11.917 -1.834 2.729 1.00 0.00 H new ATOM 0 HA HIS A 24 10.974 -4.046 4.272 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.985 -1.626 3.339 1.00 0.00 H new ATOM 0 HB3 HIS A 24 9.053 -2.828 2.469 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.240 -4.300 4.022 1.00 0.00 H new ATOM 0 HE1 HIS A 24 8.041 -2.336 7.689 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.489 -3.999 6.444 1.00 0.00 H new ATOM 374 N LYS A 25 10.405 -4.276 1.040 1.00 0.00 N ATOM 375 CA LYS A 25 10.237 -5.223 -0.048 1.00 0.00 C ATOM 376 C LYS A 25 11.487 -6.098 -0.155 1.00 0.00 C ATOM 377 O LYS A 25 11.409 -7.246 -0.587 1.00 0.00 O ATOM 378 CB LYS A 25 9.885 -4.491 -1.346 1.00 0.00 C ATOM 379 CG LYS A 25 11.095 -3.727 -1.889 1.00 0.00 C ATOM 380 CD LYS A 25 10.715 -2.292 -2.263 1.00 0.00 C ATOM 381 CE LYS A 25 11.681 -1.722 -3.302 1.00 0.00 C ATOM 382 NZ LYS A 25 12.925 -1.252 -2.650 1.00 0.00 N ATOM 0 H LYS A 25 10.236 -3.302 0.787 1.00 0.00 H new ATOM 0 HA LYS A 25 9.398 -5.889 0.153 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.539 -5.208 -2.090 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.063 -3.798 -1.166 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.887 -3.714 -1.140 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.492 -4.242 -2.764 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.699 -2.272 -2.657 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.724 -1.666 -1.371 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.918 -2.485 -4.044 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.207 -0.896 -3.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.597 -0.931 -3.376 1.00 0.00 H new ATOM 394 N ASN A 26 12.611 -5.520 0.244 1.00 0.00 N ATOM 395 CA ASN A 26 13.876 -6.233 0.199 1.00 0.00 C ATOM 396 C ASN A 26 13.804 -7.450 1.123 1.00 0.00 C ATOM 397 O ASN A 26 14.632 -8.356 1.029 1.00 0.00 O ATOM 398 CB ASN A 26 15.026 -5.344 0.675 1.00 0.00 C ATOM 399 CG ASN A 26 15.944 -4.963 -0.489 1.00 0.00 C ATOM 400 OD1 ASN A 26 17.108 -5.326 -0.539 1.00 0.00 O ATOM 401 ND2 ASN A 26 15.356 -4.216 -1.417 1.00 0.00 N ATOM 0 H ASN A 26 12.672 -4.566 0.600 1.00 0.00 H new ATOM 0 HA ASN A 26 14.057 -6.534 -0.833 1.00 0.00 H new ATOM 0 HB2 ASN A 26 14.625 -4.442 1.137 1.00 0.00 H new ATOM 0 HB3 ASN A 26 15.601 -5.866 1.440 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.883 -3.910 -2.235 1.00 0.00 H new ATOM 0 HD22 ASN A 26 14.377 -3.948 -1.312 1.00 0.00 H new ATOM 407 N ARG A 27 12.808 -7.432 1.997 1.00 0.00 N ATOM 408 CA ARG A 27 12.618 -8.523 2.938 1.00 0.00 C ATOM 409 C ARG A 27 11.665 -9.568 2.353 1.00 0.00 C ATOM 410 O ARG A 27 11.532 -10.664 2.895 1.00 0.00 O ATOM 411 CB ARG A 27 12.050 -8.013 4.264 1.00 0.00 C ATOM 412 CG ARG A 27 12.767 -6.738 4.713 1.00 0.00 C ATOM 413 CD ARG A 27 13.130 -6.805 6.198 1.00 0.00 C ATOM 414 NE ARG A 27 11.908 -6.680 7.023 1.00 0.00 N ATOM 415 CZ ARG A 27 11.908 -6.325 8.315 1.00 0.00 C ATOM 416 NH1 ARG A 27 13.065 -6.059 8.937 1.00 0.00 N ATOM 417 NH2 ARG A 27 10.751 -6.236 8.986 1.00 0.00 N ATOM 0 H ARG A 27 12.124 -6.679 2.073 1.00 0.00 H new ATOM 0 HA ARG A 27 13.592 -8.976 3.122 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.984 -7.816 4.155 1.00 0.00 H new ATOM 0 HB3 ARG A 27 12.155 -8.782 5.029 1.00 0.00 H new ATOM 0 HG2 ARG A 27 13.671 -6.597 4.120 1.00 0.00 H new ATOM 0 HG3 ARG A 27 12.128 -5.874 4.530 1.00 0.00 H new ATOM 0 HD2 ARG A 27 13.631 -7.748 6.416 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.830 -6.007 6.446 1.00 0.00 H new ATOM 0 HE ARG A 27 11.010 -6.876 6.581 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.946 -6.127 8.427 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.065 -5.789 9.921 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.870 -6.439 8.513 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.751 -5.966 9.970 1.00 0.00 H new ATOM 428 N LYS A 28 11.028 -9.194 1.253 1.00 0.00 N ATOM 429 CA LYS A 28 10.092 -10.085 0.589 1.00 0.00 C ATOM 430 C LYS A 28 10.670 -10.503 -0.765 1.00 0.00 C ATOM 431 O LYS A 28 10.827 -11.694 -1.035 1.00 0.00 O ATOM 432 CB LYS A 28 8.710 -9.437 0.495 1.00 0.00 C ATOM 433 CG LYS A 28 8.329 -8.762 1.816 1.00 0.00 C ATOM 434 CD LYS A 28 7.931 -7.303 1.591 1.00 0.00 C ATOM 435 CE LYS A 28 6.596 -6.988 2.268 1.00 0.00 C ATOM 436 NZ LYS A 28 5.608 -8.053 1.985 1.00 0.00 N ATOM 0 H LYS A 28 11.142 -8.285 0.805 1.00 0.00 H new ATOM 0 HA LYS A 28 9.951 -10.995 1.172 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.704 -8.701 -0.309 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.967 -10.193 0.241 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.502 -9.301 2.279 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.169 -8.811 2.509 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.706 -6.646 1.985 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.857 -7.103 0.522 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.740 -6.894 3.344 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.218 -6.029 1.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.661 -7.633 1.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.859 -8.532 1.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.609 -8.743 2.763 1.00 0.00 H new ATOM 446 N LEU A 29 10.966 -9.503 -1.581 1.00 0.00 N ATOM 447 CA LEU A 29 11.522 -9.753 -2.900 1.00 0.00 C ATOM 448 C LEU A 29 12.727 -10.686 -2.773 1.00 0.00 C ATOM 449 O LEU A 29 13.085 -11.376 -3.726 1.00 0.00 O ATOM 450 CB LEU A 29 11.836 -8.434 -3.608 1.00 0.00 C ATOM 451 CG LEU A 29 13.126 -7.732 -3.175 1.00 0.00 C ATOM 452 CD1 LEU A 29 14.346 -8.364 -3.849 1.00 0.00 C ATOM 453 CD2 LEU A 29 13.044 -6.227 -3.435 1.00 0.00 C ATOM 0 H LEU A 29 10.831 -8.518 -1.355 1.00 0.00 H new ATOM 0 HA LEU A 29 10.792 -10.260 -3.531 1.00 0.00 H new ATOM 0 HB2 LEU A 29 11.891 -8.624 -4.680 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.002 -7.751 -3.448 1.00 0.00 H new ATOM 0 HG LEU A 29 13.245 -7.867 -2.100 1.00 0.00 H new ATOM 0 HD11 LEU A 29 15.249 -7.847 -3.525 1.00 0.00 H new ATOM 0 HD12 LEU A 29 14.411 -9.416 -3.572 1.00 0.00 H new ATOM 0 HD13 LEU A 29 14.248 -8.279 -4.931 1.00 0.00 H new ATOM 0 HD21 LEU A 29 13.973 -5.752 -3.119 1.00 0.00 H new ATOM 0 HD22 LEU A 29 12.890 -6.050 -4.499 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.211 -5.805 -2.872 1.00 0.00 H new HETATM 464 N NLE A 30 13.320 -10.678 -1.588 1.00 0.00 N HETATM 465 CA NLE A 30 14.478 -11.515 -1.324 1.00 0.00 C HETATM 466 C NLE A 30 14.063 -12.970 -1.106 1.00 0.00 C HETATM 467 O NLE A 30 14.848 -13.886 -1.347 1.00 0.00 O HETATM 468 CB NLE A 30 15.220 -10.996 -0.082 1.00 0.00 C HETATM 469 CG NLE A 30 14.296 -11.094 1.145 1.00 0.00 C HETATM 470 CD NLE A 30 15.138 -10.998 2.429 1.00 0.00 C HETATM 471 CE NLE A 30 15.954 -12.292 2.604 1.00 0.00 C HETATM 0 HG3 NLE A 30 13.556 -10.294 1.122 1.00 0.00 H new HETATM 0 HG2 NLE A 30 13.747 -12.036 1.126 1.00 0.00 H new HETATM 0 HE3 NLE A 30 15.276 -13.143 2.676 1.00 0.00 H new HETATM 0 HE2 NLE A 30 16.613 -12.425 1.746 1.00 0.00 H new HETATM 0 HE1 NLE A 30 16.551 -12.225 3.513 1.00 0.00 H new HETATM 0 HD3 NLE A 30 15.806 -10.138 2.375 1.00 0.00 H new HETATM 0 HD2 NLE A 30 14.490 -10.845 3.292 1.00 0.00 H new HETATM 0 HB3 NLE A 30 16.126 -11.579 0.084 1.00 0.00 H new HETATM 0 HB2 NLE A 30 15.530 -9.962 -0.236 1.00 0.00 H new HETATM 0 HA NLE A 30 15.138 -11.472 -2.190 1.00 0.00 H new ATOM 483 N GLU A 31 12.829 -13.140 -0.653 1.00 0.00 N ATOM 484 CA GLU A 31 12.302 -14.469 -0.398 1.00 0.00 C ATOM 485 C GLU A 31 11.706 -15.057 -1.679 1.00 0.00 C ATOM 486 O GLU A 31 11.624 -16.276 -1.826 1.00 0.00 O ATOM 487 CB GLU A 31 11.264 -14.441 0.727 1.00 0.00 C ATOM 488 CG GLU A 31 9.943 -13.843 0.238 1.00 0.00 C ATOM 489 CD GLU A 31 8.767 -14.762 0.576 1.00 0.00 C ATOM 490 OE1 GLU A 31 8.403 -14.802 1.771 1.00 0.00 O ATOM 491 OE2 GLU A 31 8.260 -15.405 -0.368 1.00 0.00 O ATOM 0 H GLU A 31 12.179 -12.379 -0.456 1.00 0.00 H new ATOM 0 HA GLU A 31 13.123 -15.109 -0.074 1.00 0.00 H new ATOM 0 HB2 GLU A 31 11.095 -15.453 1.096 1.00 0.00 H new ATOM 0 HB3 GLU A 31 11.645 -13.856 1.564 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.790 -12.866 0.697 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.988 -13.685 -0.840 1.00 0.00 H new HETATM 496 N 2ML A 32 11.307 -14.165 -2.573 1.00 0.00 N HETATM 497 CA 2ML A 32 10.722 -14.580 -3.836 1.00 0.00 C HETATM 498 CB1 2ML A 32 10.144 -13.375 -4.581 1.00 0.00 C HETATM 499 CB2 2ML A 32 9.550 -15.522 -3.513 1.00 0.00 C HETATM 500 CG 2ML A 32 8.758 -12.910 -4.130 1.00 0.00 C HETATM 501 CD1 2ML A 32 8.640 -11.386 -4.203 1.00 0.00 C HETATM 502 CD2 2ML A 32 7.658 -13.609 -4.930 1.00 0.00 C HETATM 503 C 2ML A 32 11.763 -15.360 -4.643 1.00 0.00 C HETATM 504 O 2ML A 32 11.421 -16.301 -5.357 1.00 0.00 O HETATM 0 HD23 2ML A 32 7.776 -13.379 -5.989 1.00 0.00 H new HETATM 0 HD22 2ML A 32 7.730 -14.687 -4.783 1.00 0.00 H new HETATM 0 HD21 2ML A 32 6.683 -13.260 -4.589 1.00 0.00 H new HETATM 0 HD13 2ML A 32 9.389 -10.932 -3.554 1.00 0.00 H new HETATM 0 HD12 2ML A 32 8.802 -11.057 -5.230 1.00 0.00 H new HETATM 0 HD11 2ML A 32 7.645 -11.082 -3.877 1.00 0.00 H new HETATM 0 HB23 2ML A 32 9.919 -16.387 -2.962 1.00 0.00 H new HETATM 0 HB22 2ML A 32 8.814 -14.993 -2.908 1.00 0.00 H new HETATM 0 HB21 2ML A 32 9.085 -15.855 -4.441 1.00 0.00 H new HETATM 0 HB12 2ML A 32 10.838 -12.541 -4.475 1.00 0.00 H new HETATM 0 HB11 2ML A 32 10.096 -13.618 -5.643 1.00 0.00 H new HETATM 0 HG 2ML A 32 8.626 -13.193 -3.086 1.00 0.00 H new HETATM 0 H2 2ML A 32 11.289 -13.182 -2.301 1.00 0.00 H new ATOM 518 N ILE A 33 13.011 -14.940 -4.502 1.00 0.00 N ATOM 519 CA ILE A 33 14.103 -15.587 -5.208 1.00 0.00 C ATOM 520 C ILE A 33 14.048 -17.095 -4.953 1.00 0.00 C ATOM 521 O ILE A 33 13.740 -17.530 -3.845 1.00 0.00 O ATOM 522 CB ILE A 33 15.441 -14.948 -4.828 1.00 0.00 C ATOM 523 CG1 ILE A 33 15.869 -15.369 -3.422 1.00 0.00 C ATOM 524 CG2 ILE A 33 15.384 -13.428 -4.980 1.00 0.00 C ATOM 525 CD1 ILE A 33 16.710 -16.647 -3.464 1.00 0.00 C ATOM 0 H ILE A 33 13.290 -14.159 -3.909 1.00 0.00 H new ATOM 0 HA ILE A 33 14.000 -15.441 -6.283 1.00 0.00 H new ATOM 0 HB ILE A 33 16.203 -15.312 -5.518 1.00 0.00 H new ATOM 0 HG12 ILE A 33 16.443 -14.567 -2.957 1.00 0.00 H new ATOM 0 HG13 ILE A 33 14.987 -15.530 -2.802 1.00 0.00 H new ATOM 0 HG21 ILE A 33 16.347 -12.998 -4.704 1.00 0.00 H new ATOM 0 HG22 ILE A 33 15.157 -13.174 -6.015 1.00 0.00 H new ATOM 0 HG23 ILE A 33 14.607 -13.026 -4.329 1.00 0.00 H new ATOM 0 HD11 ILE A 33 17.001 -16.924 -2.451 1.00 0.00 H new ATOM 0 HD12 ILE A 33 16.125 -17.453 -3.907 1.00 0.00 H new ATOM 0 HD13 ILE A 33 17.604 -16.475 -4.064 1.00 0.00 H new HETATM 536 N NH2 A 34 14.348 -17.852 -5.999 1.00 0.00 N TER 539 NH2 A 34