USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 337 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot -12:sc= -8.56! USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= -0.187 USER MOD Single : A 15 SER OG : rot 180:sc= -0.0427 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HE2:sc= -14! C(o=-14!,f=-18!) USER MOD Single : A 23 ASN :FLIP amide:sc= 0.619 F(o=0,f=0.62) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -158:sc=-0.00364 (180deg=-0.459) USER MOD Single : A 38 GLN : amide:sc= -0.065 K(o=-0.065,f=-1.6!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N ILE A 3 -5.372 6.802 0.076 1.00 0.00 N ATOM 27 CA ILE A 3 -5.737 5.739 -0.887 1.00 0.00 C ATOM 28 C ILE A 3 -5.530 4.368 -0.240 1.00 0.00 C ATOM 29 O ILE A 3 -4.483 4.077 0.298 1.00 0.00 O ATOM 30 CB ILE A 3 -4.849 5.841 -2.131 1.00 0.00 C ATOM 31 CG1 ILE A 3 -5.150 7.139 -2.881 1.00 0.00 C ATOM 32 CG2 ILE A 3 -5.125 4.653 -3.054 1.00 0.00 C ATOM 33 CD1 ILE A 3 -4.322 7.180 -4.168 1.00 0.00 C ATOM 0 HA ILE A 3 -6.782 5.860 -1.171 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.803 5.835 -1.823 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -6.213 7.199 -3.116 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.913 7.999 -2.254 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.493 4.726 -3.939 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.906 3.724 -2.527 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.173 4.661 -3.354 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.533 8.104 -4.707 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.261 7.139 -3.920 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.581 6.327 -4.795 1.00 0.00 H new ATOM 45 N THR A 4 -6.513 3.520 -0.303 1.00 0.00 N ATOM 46 CA THR A 4 -6.366 2.160 0.286 1.00 0.00 C ATOM 47 C THR A 4 -6.552 1.139 -0.832 1.00 0.00 C ATOM 48 O THR A 4 -7.617 1.029 -1.405 1.00 0.00 O ATOM 49 CB THR A 4 -7.430 1.944 1.363 1.00 0.00 C ATOM 50 OG1 THR A 4 -7.185 2.826 2.450 1.00 0.00 O ATOM 51 CG2 THR A 4 -7.377 0.494 1.855 1.00 0.00 C ATOM 0 H THR A 4 -7.416 3.708 -0.738 1.00 0.00 H new ATOM 0 HA THR A 4 -5.382 2.050 0.741 1.00 0.00 H new ATOM 0 HB THR A 4 -8.417 2.146 0.946 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.867 2.691 3.141 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.136 0.342 2.622 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.565 -0.181 1.020 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.392 0.287 2.273 1.00 0.00 H new ATOM 59 N TYR A 5 -5.528 0.406 -1.166 1.00 0.00 N ATOM 60 CA TYR A 5 -5.672 -0.579 -2.270 1.00 0.00 C ATOM 61 C TYR A 5 -5.450 -1.994 -1.762 1.00 0.00 C ATOM 62 O TYR A 5 -4.566 -2.256 -0.973 1.00 0.00 O ATOM 63 CB TYR A 5 -4.681 -0.236 -3.385 1.00 0.00 C ATOM 64 CG TYR A 5 -3.371 -0.986 -3.252 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.265 -2.333 -3.639 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.232 -0.302 -2.815 1.00 0.00 C ATOM 67 CE1 TYR A 5 -2.032 -2.975 -3.588 1.00 0.00 C ATOM 68 CE2 TYR A 5 -1.000 -0.957 -2.751 1.00 0.00 C ATOM 69 CZ TYR A 5 -0.901 -2.293 -3.144 1.00 0.00 C ATOM 70 OH TYR A 5 0.314 -2.933 -3.110 1.00 0.00 O ATOM 0 H TYR A 5 -4.608 0.445 -0.728 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.686 -0.528 -2.667 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.131 -0.468 -4.350 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.484 0.836 -3.374 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.140 -2.869 -3.976 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.305 0.736 -2.526 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.951 -4.008 -3.894 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.125 -0.431 -2.398 1.00 0.00 H new ATOM 0 HH TYR A 5 0.181 -3.895 -3.240 1.00 0.00 H new ATOM 80 N ARG A 6 -6.251 -2.913 -2.218 1.00 0.00 N ATOM 81 CA ARG A 6 -6.089 -4.313 -1.771 1.00 0.00 C ATOM 82 C ARG A 6 -5.144 -5.029 -2.719 1.00 0.00 C ATOM 83 O ARG A 6 -5.365 -5.106 -3.911 1.00 0.00 O ATOM 84 CB ARG A 6 -7.447 -5.019 -1.750 1.00 0.00 C ATOM 85 CG ARG A 6 -7.785 -5.420 -0.313 1.00 0.00 C ATOM 86 CD ARG A 6 -9.288 -5.668 -0.192 1.00 0.00 C ATOM 87 NE ARG A 6 -9.694 -5.572 1.238 1.00 0.00 N ATOM 88 CZ ARG A 6 -10.930 -5.804 1.585 1.00 0.00 C ATOM 89 NH1 ARG A 6 -11.904 -5.153 1.011 1.00 0.00 N ATOM 90 NH2 ARG A 6 -11.192 -6.690 2.507 1.00 0.00 N ATOM 0 H ARG A 6 -7.009 -2.751 -2.881 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.676 -4.328 -0.763 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.219 -4.360 -2.147 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.421 -5.901 -2.390 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.234 -6.319 -0.036 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.479 -4.633 0.377 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.837 -4.938 -0.787 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.538 -6.653 -0.587 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.004 -5.324 1.947 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.700 -4.461 0.290 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.870 -5.336 1.284 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.431 -7.200 2.955 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.158 -6.872 2.779 1.00 0.00 H new ATOM 104 N VAL A 7 -4.085 -5.543 -2.185 1.00 0.00 N ATOM 105 CA VAL A 7 -3.089 -6.251 -3.019 1.00 0.00 C ATOM 106 C VAL A 7 -3.618 -7.641 -3.351 1.00 0.00 C ATOM 107 O VAL A 7 -3.725 -8.486 -2.499 1.00 0.00 O ATOM 108 CB VAL A 7 -1.804 -6.357 -2.207 1.00 0.00 C ATOM 109 CG1 VAL A 7 -0.632 -6.713 -3.115 1.00 0.00 C ATOM 110 CG2 VAL A 7 -1.532 -5.008 -1.546 1.00 0.00 C ATOM 0 H VAL A 7 -3.862 -5.503 -1.190 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.901 -5.717 -3.951 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.916 -7.137 -1.454 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.279 -6.785 -2.521 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.826 -7.669 -3.601 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.511 -5.939 -3.873 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.614 -5.068 -0.961 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.423 -4.242 -2.314 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.364 -4.749 -0.891 1.00 0.00 H new ATOM 120 N ARG A 8 -3.953 -7.882 -4.583 1.00 0.00 N ATOM 121 CA ARG A 8 -4.484 -9.221 -4.963 1.00 0.00 C ATOM 122 C ARG A 8 -3.368 -10.051 -5.585 1.00 0.00 C ATOM 123 O ARG A 8 -2.368 -9.522 -6.021 1.00 0.00 O ATOM 124 CB ARG A 8 -5.618 -9.050 -5.975 1.00 0.00 C ATOM 125 CG ARG A 8 -6.937 -9.490 -5.339 1.00 0.00 C ATOM 126 CD ARG A 8 -8.087 -9.209 -6.306 1.00 0.00 C ATOM 127 NE ARG A 8 -9.292 -8.786 -5.537 1.00 0.00 N ATOM 128 CZ ARG A 8 -10.446 -8.650 -6.140 1.00 0.00 C ATOM 129 NH1 ARG A 8 -10.499 -8.474 -7.433 1.00 0.00 N ATOM 130 NH2 ARG A 8 -11.550 -8.690 -5.444 1.00 0.00 N ATOM 0 H ARG A 8 -3.883 -7.210 -5.347 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.862 -9.728 -4.076 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.684 -8.009 -6.292 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.416 -9.643 -6.867 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.901 -10.553 -5.099 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.097 -8.957 -4.402 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.801 -8.429 -7.011 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.311 -10.101 -6.891 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.217 -8.602 -4.537 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.638 -8.442 -7.979 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.401 -8.369 -7.897 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.511 -8.827 -4.434 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.451 -8.584 -5.910 1.00 0.00 H new ATOM 144 N LYS A 9 -3.518 -11.348 -5.624 1.00 0.00 N ATOM 145 CA LYS A 9 -2.446 -12.192 -6.224 1.00 0.00 C ATOM 146 C LYS A 9 -2.159 -11.690 -7.636 1.00 0.00 C ATOM 147 O LYS A 9 -3.057 -11.346 -8.380 1.00 0.00 O ATOM 148 CB LYS A 9 -2.887 -13.655 -6.286 1.00 0.00 C ATOM 149 CG LYS A 9 -4.360 -13.739 -6.698 1.00 0.00 C ATOM 150 CD LYS A 9 -4.610 -15.054 -7.441 1.00 0.00 C ATOM 151 CE LYS A 9 -4.045 -16.220 -6.628 1.00 0.00 C ATOM 152 NZ LYS A 9 -5.140 -17.176 -6.296 1.00 0.00 N ATOM 0 H LYS A 9 -4.329 -11.855 -5.270 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.549 -12.125 -5.608 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.269 -14.200 -7.000 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.745 -14.128 -5.314 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.999 -13.680 -5.817 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.619 -12.894 -7.336 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.679 -15.194 -7.602 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.141 -15.022 -8.424 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.265 -16.728 -7.195 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.583 -15.849 -5.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.754 -17.968 -5.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.870 -16.688 -5.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.561 -17.540 -7.174 1.00 0.00 H new ATOM 166 N GLY A 10 -0.912 -11.617 -8.001 1.00 0.00 N ATOM 167 CA GLY A 10 -0.561 -11.105 -9.355 1.00 0.00 C ATOM 168 C GLY A 10 -0.390 -9.578 -9.294 1.00 0.00 C ATOM 169 O GLY A 10 0.132 -8.970 -10.207 1.00 0.00 O ATOM 0 H GLY A 10 -0.119 -11.890 -7.421 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.360 -11.572 -9.705 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.342 -11.366 -10.069 1.00 0.00 H new ATOM 173 N ASP A 11 -0.824 -8.953 -8.226 1.00 0.00 N ATOM 174 CA ASP A 11 -0.685 -7.474 -8.114 1.00 0.00 C ATOM 175 C ASP A 11 0.688 -7.147 -7.534 1.00 0.00 C ATOM 176 O ASP A 11 1.133 -7.761 -6.586 1.00 0.00 O ATOM 177 CB ASP A 11 -1.765 -6.916 -7.183 1.00 0.00 C ATOM 178 CG ASP A 11 -3.145 -7.042 -7.838 1.00 0.00 C ATOM 179 OD1 ASP A 11 -3.290 -7.856 -8.735 1.00 0.00 O ATOM 180 OD2 ASP A 11 -4.039 -6.322 -7.423 1.00 0.00 O ATOM 0 H ASP A 11 -1.268 -9.407 -7.428 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.794 -7.026 -9.102 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.753 -7.456 -6.236 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.556 -5.870 -6.957 1.00 0.00 H new ATOM 185 N SER A 12 1.363 -6.182 -8.091 1.00 0.00 N ATOM 186 CA SER A 12 2.705 -5.817 -7.566 1.00 0.00 C ATOM 187 C SER A 12 2.625 -4.445 -6.901 1.00 0.00 C ATOM 188 O SER A 12 1.911 -3.581 -7.345 1.00 0.00 O ATOM 189 CB SER A 12 3.712 -5.772 -8.716 1.00 0.00 C ATOM 190 OG SER A 12 4.983 -6.199 -8.243 1.00 0.00 O ATOM 0 H SER A 12 1.043 -5.631 -8.887 1.00 0.00 H new ATOM 0 HA SER A 12 3.028 -6.560 -6.837 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.380 -6.415 -9.531 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.781 -4.760 -9.115 1.00 0.00 H new ATOM 0 HG SER A 12 5.631 -6.173 -8.978 1.00 0.00 H new ATOM 196 N LEU A 13 3.360 -4.245 -5.848 1.00 0.00 N ATOM 197 CA LEU A 13 3.348 -2.927 -5.142 1.00 0.00 C ATOM 198 C LEU A 13 3.588 -1.808 -6.155 1.00 0.00 C ATOM 199 O LEU A 13 2.772 -0.915 -6.307 1.00 0.00 O ATOM 200 CB LEU A 13 4.456 -2.941 -4.085 1.00 0.00 C ATOM 201 CG LEU A 13 3.957 -3.639 -2.806 1.00 0.00 C ATOM 202 CD1 LEU A 13 2.869 -2.802 -2.155 1.00 0.00 C ATOM 203 CD2 LEU A 13 3.367 -5.015 -3.129 1.00 0.00 C ATOM 0 H LEU A 13 3.978 -4.944 -5.437 1.00 0.00 H new ATOM 0 HA LEU A 13 2.385 -2.755 -4.660 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.333 -3.459 -4.473 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.764 -1.921 -3.856 1.00 0.00 H new ATOM 0 HG LEU A 13 4.808 -3.755 -2.135 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.519 -3.300 -1.251 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.269 -1.821 -1.898 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.037 -2.683 -2.849 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.022 -5.488 -2.210 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.528 -4.899 -3.815 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.131 -5.639 -3.593 1.00 0.00 H new ATOM 215 N SER A 14 4.680 -1.857 -6.861 1.00 0.00 N ATOM 216 CA SER A 14 4.957 -0.795 -7.865 1.00 0.00 C ATOM 217 C SER A 14 3.863 -0.798 -8.950 1.00 0.00 C ATOM 218 O SER A 14 3.389 0.244 -9.375 1.00 0.00 O ATOM 219 CB SER A 14 6.321 -1.047 -8.510 1.00 0.00 C ATOM 220 OG SER A 14 6.211 -2.102 -9.458 1.00 0.00 O ATOM 0 H SER A 14 5.391 -2.584 -6.787 1.00 0.00 H new ATOM 0 HA SER A 14 4.962 0.175 -7.368 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.677 -0.140 -8.999 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.054 -1.306 -7.746 1.00 0.00 H new ATOM 0 HG SER A 14 7.085 -2.262 -9.872 1.00 0.00 H new ATOM 226 N SER A 15 3.463 -1.962 -9.402 1.00 0.00 N ATOM 227 CA SER A 15 2.407 -2.041 -10.457 1.00 0.00 C ATOM 228 C SER A 15 1.138 -1.359 -9.967 1.00 0.00 C ATOM 229 O SER A 15 0.508 -0.601 -10.677 1.00 0.00 O ATOM 230 CB SER A 15 2.108 -3.506 -10.774 1.00 0.00 C ATOM 231 OG SER A 15 3.223 -4.081 -11.442 1.00 0.00 O ATOM 0 H SER A 15 3.824 -2.862 -9.084 1.00 0.00 H new ATOM 0 HA SER A 15 2.762 -1.539 -11.357 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.899 -4.053 -9.855 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.218 -3.580 -11.399 1.00 0.00 H new ATOM 0 HG SER A 15 3.034 -5.021 -11.645 1.00 0.00 H new ATOM 237 N ILE A 16 0.775 -1.616 -8.752 1.00 0.00 N ATOM 238 CA ILE A 16 -0.439 -0.980 -8.183 1.00 0.00 C ATOM 239 C ILE A 16 -0.231 0.529 -8.204 1.00 0.00 C ATOM 240 O ILE A 16 -1.092 1.265 -8.629 1.00 0.00 O ATOM 241 CB ILE A 16 -0.656 -1.462 -6.748 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.394 -2.804 -6.766 1.00 0.00 C ATOM 243 CG2 ILE A 16 -1.498 -0.434 -5.996 1.00 0.00 C ATOM 244 CD1 ILE A 16 -0.529 -3.879 -6.107 1.00 0.00 C ATOM 0 H ILE A 16 1.270 -2.245 -8.120 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.319 -1.247 -8.769 1.00 0.00 H new ATOM 0 HB ILE A 16 0.308 -1.583 -6.253 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.344 -2.714 -6.239 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.625 -3.089 -7.792 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.656 -0.772 -4.972 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.979 0.524 -5.986 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.461 -0.319 -6.493 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.058 -4.832 -6.122 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.409 -3.976 -6.653 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.321 -3.596 -5.075 1.00 0.00 H new ATOM 256 N ALA A 17 0.919 0.991 -7.777 1.00 0.00 N ATOM 257 CA ALA A 17 1.186 2.458 -7.809 1.00 0.00 C ATOM 258 C ALA A 17 0.852 2.986 -9.201 1.00 0.00 C ATOM 259 O ALA A 17 0.192 3.989 -9.356 1.00 0.00 O ATOM 260 CB ALA A 17 2.660 2.724 -7.570 1.00 0.00 C ATOM 0 H ALA A 17 1.679 0.418 -7.410 1.00 0.00 H new ATOM 0 HA ALA A 17 0.584 2.943 -7.040 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.845 3.798 -7.595 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.948 2.329 -6.596 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.248 2.236 -8.347 1.00 0.00 H new ATOM 266 N LYS A 18 1.326 2.309 -10.221 1.00 0.00 N ATOM 267 CA LYS A 18 1.058 2.758 -11.621 1.00 0.00 C ATOM 268 C LYS A 18 -0.442 2.999 -11.819 1.00 0.00 C ATOM 269 O LYS A 18 -0.842 3.924 -12.496 1.00 0.00 O ATOM 270 CB LYS A 18 1.536 1.685 -12.599 1.00 0.00 C ATOM 271 CG LYS A 18 2.752 2.203 -13.368 1.00 0.00 C ATOM 272 CD LYS A 18 3.783 1.082 -13.511 1.00 0.00 C ATOM 273 CE LYS A 18 3.622 0.412 -14.878 1.00 0.00 C ATOM 274 NZ LYS A 18 4.464 -0.815 -14.931 1.00 0.00 N ATOM 0 H LYS A 18 1.889 1.462 -10.141 1.00 0.00 H new ATOM 0 HA LYS A 18 1.594 3.689 -11.806 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.795 0.774 -12.059 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.736 1.428 -13.293 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.448 2.559 -14.352 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.192 3.051 -12.844 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.791 1.485 -13.408 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.650 0.348 -12.716 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.576 0.156 -15.049 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.915 1.102 -15.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.355 -1.271 -15.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.461 -0.558 -14.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.164 -1.474 -14.184 1.00 0.00 H new ATOM 288 N ARG A 19 -1.276 2.181 -11.227 1.00 0.00 N ATOM 289 CA ARG A 19 -2.748 2.374 -11.378 1.00 0.00 C ATOM 290 C ARG A 19 -3.132 3.783 -10.910 1.00 0.00 C ATOM 291 O ARG A 19 -4.056 4.385 -11.423 1.00 0.00 O ATOM 292 CB ARG A 19 -3.485 1.336 -10.526 1.00 0.00 C ATOM 293 CG ARG A 19 -4.992 1.586 -10.607 1.00 0.00 C ATOM 294 CD ARG A 19 -5.742 0.270 -10.392 1.00 0.00 C ATOM 295 NE ARG A 19 -7.147 0.563 -9.988 1.00 0.00 N ATOM 296 CZ ARG A 19 -7.493 0.538 -8.727 1.00 0.00 C ATOM 297 NH1 ARG A 19 -6.594 0.700 -7.790 1.00 0.00 N ATOM 298 NH2 ARG A 19 -8.744 0.354 -8.400 1.00 0.00 N ATOM 0 H ARG A 19 -1.000 1.389 -10.646 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.025 2.252 -12.425 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.253 0.331 -10.877 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.151 1.397 -9.490 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.291 2.314 -9.853 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.249 2.009 -11.578 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.731 -0.322 -11.307 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.247 -0.323 -9.623 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.843 0.784 -10.700 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.616 0.847 -8.041 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.871 0.679 -6.809 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.448 0.230 -9.127 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.017 0.334 -7.417 1.00 0.00 H new ATOM 312 N HIS A 20 -2.425 4.319 -9.953 1.00 0.00 N ATOM 313 CA HIS A 20 -2.742 5.691 -9.466 1.00 0.00 C ATOM 314 C HIS A 20 -1.586 6.644 -9.791 1.00 0.00 C ATOM 315 O HIS A 20 -1.529 7.741 -9.270 1.00 0.00 O ATOM 316 CB HIS A 20 -2.939 5.680 -7.943 1.00 0.00 C ATOM 317 CG HIS A 20 -3.017 4.269 -7.427 1.00 0.00 C ATOM 318 ND1 HIS A 20 -4.225 3.635 -7.184 1.00 0.00 N ATOM 319 CD2 HIS A 20 -2.047 3.364 -7.075 1.00 0.00 C ATOM 320 CE1 HIS A 20 -3.945 2.408 -6.706 1.00 0.00 C ATOM 321 NE2 HIS A 20 -2.636 2.194 -6.625 1.00 0.00 N ATOM 0 H HIS A 20 -1.640 3.865 -9.487 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.655 6.025 -9.959 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -2.114 6.204 -7.461 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -3.852 6.218 -7.685 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -5.154 4.026 -7.339 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.983 3.538 -7.139 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.695 1.684 -6.422 1.00 0.00 H new ATOM 329 N GLY A 21 -0.658 6.241 -10.630 1.00 0.00 N ATOM 330 CA GLY A 21 0.493 7.140 -10.946 1.00 0.00 C ATOM 331 C GLY A 21 1.101 7.610 -9.626 1.00 0.00 C ATOM 332 O GLY A 21 1.242 8.791 -9.378 1.00 0.00 O ATOM 0 H GLY A 21 -0.650 5.338 -11.103 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.237 6.611 -11.541 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.159 7.993 -11.537 1.00 0.00 H new ATOM 336 N VAL A 22 1.421 6.688 -8.761 1.00 0.00 N ATOM 337 CA VAL A 22 1.972 7.064 -7.431 1.00 0.00 C ATOM 338 C VAL A 22 3.364 6.465 -7.222 1.00 0.00 C ATOM 339 O VAL A 22 3.847 5.687 -8.021 1.00 0.00 O ATOM 340 CB VAL A 22 1.039 6.554 -6.344 1.00 0.00 C ATOM 341 CG1 VAL A 22 0.008 7.630 -6.015 1.00 0.00 C ATOM 342 CG2 VAL A 22 0.323 5.295 -6.811 1.00 0.00 C ATOM 0 H VAL A 22 1.324 5.685 -8.920 1.00 0.00 H new ATOM 0 HA VAL A 22 2.054 8.150 -7.384 1.00 0.00 H new ATOM 0 HB VAL A 22 1.626 6.319 -5.456 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.662 7.266 -5.236 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.518 8.528 -5.665 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.570 7.866 -6.909 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.342 4.941 -6.023 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.260 5.518 -7.704 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.057 4.523 -7.041 1.00 0.00 H new ATOM 352 N ASN A 23 4.016 6.833 -6.145 1.00 0.00 N ATOM 353 CA ASN A 23 5.382 6.299 -5.874 1.00 0.00 C ATOM 354 C ASN A 23 5.332 5.294 -4.718 1.00 0.00 C ATOM 355 O ASN A 23 5.356 5.648 -3.546 1.00 0.00 O ATOM 356 CB ASN A 23 6.317 7.452 -5.511 1.00 0.00 C ATOM 357 CG ASN A 23 6.068 8.626 -6.460 1.00 0.00 C ATOM 358 OD1 ASN A 23 6.244 8.459 -7.742 1.00 0.00 O flip ATOM 359 ND2 ASN A 23 5.708 9.704 -6.032 1.00 0.00 N flip ATOM 0 H ASN A 23 3.658 7.481 -5.443 1.00 0.00 H new ATOM 0 HA ASN A 23 5.753 5.796 -6.767 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.147 7.761 -4.480 1.00 0.00 H new ATOM 0 HB3 ASN A 23 7.356 7.128 -5.580 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.570 9.835 -5.030 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.543 10.479 -6.675 1.00 0.00 H new ATOM 366 N ILE A 24 5.281 4.035 -5.032 1.00 0.00 N ATOM 367 CA ILE A 24 5.242 3.011 -3.958 1.00 0.00 C ATOM 368 C ILE A 24 6.409 3.242 -2.995 1.00 0.00 C ATOM 369 O ILE A 24 6.359 2.848 -1.852 1.00 0.00 O ATOM 370 CB ILE A 24 5.310 1.623 -4.580 1.00 0.00 C ATOM 371 CG1 ILE A 24 4.166 1.487 -5.559 1.00 0.00 C ATOM 372 CG2 ILE A 24 5.139 0.554 -3.516 1.00 0.00 C ATOM 373 CD1 ILE A 24 2.828 1.612 -4.809 1.00 0.00 C ATOM 0 H ILE A 24 5.265 3.670 -5.984 1.00 0.00 H new ATOM 0 HA ILE A 24 4.311 3.090 -3.396 1.00 0.00 H new ATOM 0 HB ILE A 24 6.276 1.499 -5.068 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.238 2.257 -6.327 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.221 0.524 -6.067 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.190 -0.432 -3.979 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.932 0.648 -2.775 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.171 0.676 -3.029 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.004 1.514 -5.516 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.757 0.826 -4.058 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.774 2.585 -4.322 1.00 0.00 H new ATOM 385 N LYS A 25 7.444 3.917 -3.426 1.00 0.00 N ATOM 386 CA LYS A 25 8.556 4.205 -2.489 1.00 0.00 C ATOM 387 C LYS A 25 7.998 5.110 -1.390 1.00 0.00 C ATOM 388 O LYS A 25 8.268 4.918 -0.223 1.00 0.00 O ATOM 389 CB LYS A 25 9.697 4.912 -3.214 1.00 0.00 C ATOM 390 CG LYS A 25 9.189 6.202 -3.864 1.00 0.00 C ATOM 391 CD LYS A 25 10.086 6.572 -5.044 1.00 0.00 C ATOM 392 CE LYS A 25 11.017 7.717 -4.640 1.00 0.00 C ATOM 393 NZ LYS A 25 12.269 7.155 -4.056 1.00 0.00 N ATOM 0 H LYS A 25 7.561 4.274 -4.374 1.00 0.00 H new ATOM 0 HA LYS A 25 8.951 3.279 -2.071 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.498 5.141 -2.511 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.118 4.254 -3.974 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.162 6.070 -4.203 1.00 0.00 H new ATOM 0 HG3 LYS A 25 9.182 7.010 -3.133 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.671 5.706 -5.355 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.477 6.869 -5.898 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.252 8.333 -5.508 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.523 8.364 -3.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.903 7.932 -3.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.036 6.585 -3.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.742 6.555 -4.762 1.00 0.00 H new ATOM 407 N ASP A 26 7.175 6.067 -1.753 1.00 0.00 N ATOM 408 CA ASP A 26 6.557 6.932 -0.716 1.00 0.00 C ATOM 409 C ASP A 26 5.731 6.015 0.156 1.00 0.00 C ATOM 410 O ASP A 26 5.712 6.127 1.367 1.00 0.00 O ATOM 411 CB ASP A 26 5.643 7.987 -1.340 1.00 0.00 C ATOM 412 CG ASP A 26 6.422 8.846 -2.337 1.00 0.00 C ATOM 413 OD1 ASP A 26 7.640 8.780 -2.326 1.00 0.00 O ATOM 414 OD2 ASP A 26 5.785 9.562 -3.091 1.00 0.00 O ATOM 0 H ASP A 26 6.911 6.279 -2.715 1.00 0.00 H new ATOM 0 HA ASP A 26 7.328 7.461 -0.156 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.808 7.501 -1.844 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.220 8.619 -0.559 1.00 0.00 H new ATOM 419 N VAL A 27 5.075 5.073 -0.459 1.00 0.00 N ATOM 420 CA VAL A 27 4.284 4.101 0.340 1.00 0.00 C ATOM 421 C VAL A 27 5.228 3.422 1.329 1.00 0.00 C ATOM 422 O VAL A 27 4.961 3.358 2.514 1.00 0.00 O ATOM 423 CB VAL A 27 3.662 3.064 -0.587 1.00 0.00 C ATOM 424 CG1 VAL A 27 3.072 1.921 0.236 1.00 0.00 C ATOM 425 CG2 VAL A 27 2.564 3.751 -1.379 1.00 0.00 C ATOM 0 H VAL A 27 5.052 4.935 -1.469 1.00 0.00 H new ATOM 0 HA VAL A 27 3.483 4.609 0.877 1.00 0.00 H new ATOM 0 HB VAL A 27 4.415 2.651 -1.259 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.629 1.183 -0.432 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.861 1.451 0.824 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.305 2.312 0.904 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.098 3.033 -2.054 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.813 4.145 -0.694 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.991 4.569 -1.959 1.00 0.00 H new ATOM 435 N MET A 28 6.360 2.957 0.863 1.00 0.00 N ATOM 436 CA MET A 28 7.334 2.326 1.794 1.00 0.00 C ATOM 437 C MET A 28 7.901 3.413 2.710 1.00 0.00 C ATOM 438 O MET A 28 8.524 3.133 3.715 1.00 0.00 O ATOM 439 CB MET A 28 8.468 1.682 0.996 1.00 0.00 C ATOM 440 CG MET A 28 7.889 0.865 -0.160 1.00 0.00 C ATOM 441 SD MET A 28 8.597 -0.799 -0.143 1.00 0.00 S ATOM 442 CE MET A 28 10.311 -0.318 -0.466 1.00 0.00 C ATOM 0 H MET A 28 6.647 2.988 -0.115 1.00 0.00 H new ATOM 0 HA MET A 28 6.840 1.556 2.387 1.00 0.00 H new ATOM 0 HB2 MET A 28 9.136 2.452 0.610 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.063 1.040 1.645 1.00 0.00 H new ATOM 0 HG2 MET A 28 6.804 0.810 -0.072 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.107 1.354 -1.109 1.00 0.00 H new ATOM 0 HE1 MET A 28 10.855 -1.167 -0.879 1.00 0.00 H new ATOM 0 HE2 MET A 28 10.329 0.506 -1.179 1.00 0.00 H new ATOM 0 HE3 MET A 28 10.782 -0.003 0.465 1.00 0.00 H new ATOM 452 N ARG A 29 7.683 4.657 2.366 1.00 0.00 N ATOM 453 CA ARG A 29 8.200 5.768 3.211 1.00 0.00 C ATOM 454 C ARG A 29 7.326 5.904 4.458 1.00 0.00 C ATOM 455 O ARG A 29 7.821 6.081 5.553 1.00 0.00 O ATOM 456 CB ARG A 29 8.163 7.076 2.416 1.00 0.00 C ATOM 457 CG ARG A 29 9.056 8.117 3.092 1.00 0.00 C ATOM 458 CD ARG A 29 8.951 9.442 2.333 1.00 0.00 C ATOM 459 NE ARG A 29 9.086 10.575 3.290 1.00 0.00 N ATOM 460 CZ ARG A 29 8.453 11.694 3.068 1.00 0.00 C ATOM 461 NH1 ARG A 29 7.294 11.911 3.628 1.00 0.00 N ATOM 462 NH2 ARG A 29 8.979 12.597 2.286 1.00 0.00 N ATOM 0 H ARG A 29 7.168 4.948 1.535 1.00 0.00 H new ATOM 0 HA ARG A 29 9.227 5.554 3.506 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.501 6.901 1.395 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.140 7.446 2.354 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.753 8.254 4.130 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.090 7.773 3.105 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.729 9.500 1.572 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.994 9.502 1.815 1.00 0.00 H new ATOM 0 HE ARG A 29 9.673 10.476 4.118 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.883 11.206 4.239 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.799 12.786 3.454 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.885 12.428 1.849 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.484 13.472 2.112 1.00 0.00 H new ATOM 476 N TRP A 30 6.027 5.818 4.312 1.00 0.00 N ATOM 477 CA TRP A 30 5.149 5.941 5.514 1.00 0.00 C ATOM 478 C TRP A 30 5.095 4.600 6.236 1.00 0.00 C ATOM 479 O TRP A 30 5.309 4.523 7.429 1.00 0.00 O ATOM 480 CB TRP A 30 3.737 6.355 5.106 1.00 0.00 C ATOM 481 CG TRP A 30 3.814 7.532 4.199 1.00 0.00 C ATOM 482 CD1 TRP A 30 4.241 8.765 4.551 1.00 0.00 C ATOM 483 CD2 TRP A 30 3.466 7.602 2.796 1.00 0.00 C ATOM 484 NE1 TRP A 30 4.183 9.589 3.441 1.00 0.00 N ATOM 485 CE2 TRP A 30 3.711 8.915 2.333 1.00 0.00 C ATOM 486 CE3 TRP A 30 2.971 6.657 1.891 1.00 0.00 C ATOM 487 CZ2 TRP A 30 3.469 9.275 1.009 1.00 0.00 C ATOM 488 CZ3 TRP A 30 2.726 7.013 0.562 1.00 0.00 C ATOM 489 CH2 TRP A 30 2.975 8.319 0.119 1.00 0.00 C ATOM 0 H TRP A 30 5.543 5.670 3.426 1.00 0.00 H new ATOM 0 HA TRP A 30 5.560 6.704 6.175 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.233 5.528 4.606 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.148 6.600 5.990 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.573 9.059 5.536 1.00 0.00 H new ATOM 0 HE1 TRP A 30 4.455 10.572 3.442 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.777 5.647 2.221 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 3.662 10.284 0.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.342 6.277 -0.128 1.00 0.00 H new ATOM 0 HH2 TRP A 30 2.785 8.586 -0.910 1.00 0.00 H new ATOM 575 N LEU A 37 1.224 -6.910 2.857 1.00 0.00 N ATOM 576 CA LEU A 37 0.865 -6.983 1.412 1.00 0.00 C ATOM 577 C LEU A 37 0.522 -8.434 1.069 1.00 0.00 C ATOM 578 O LEU A 37 1.301 -9.148 0.470 1.00 0.00 O ATOM 579 CB LEU A 37 2.041 -6.515 0.550 1.00 0.00 C ATOM 580 CG LEU A 37 2.142 -4.985 0.571 1.00 0.00 C ATOM 581 CD1 LEU A 37 1.599 -4.427 1.888 1.00 0.00 C ATOM 582 CD2 LEU A 37 3.605 -4.569 0.424 1.00 0.00 C ATOM 0 HA LEU A 37 0.010 -6.336 1.213 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.968 -6.952 0.920 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.911 -6.863 -0.475 1.00 0.00 H new ATOM 0 HG LEU A 37 1.552 -4.588 -0.255 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.679 -3.340 1.883 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.553 -4.713 2.001 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.177 -4.830 2.720 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.677 -3.482 0.439 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.185 -4.983 1.249 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.997 -4.946 -0.521 1.00 0.00 H new ATOM 594 N GLN A 38 -0.646 -8.861 1.447 1.00 0.00 N ATOM 595 CA GLN A 38 -1.083 -10.247 1.164 1.00 0.00 C ATOM 596 C GLN A 38 -2.162 -10.167 0.102 1.00 0.00 C ATOM 597 O GLN A 38 -2.696 -9.100 -0.142 1.00 0.00 O ATOM 598 CB GLN A 38 -1.649 -10.880 2.437 1.00 0.00 C ATOM 599 CG GLN A 38 -1.002 -10.230 3.663 1.00 0.00 C ATOM 600 CD GLN A 38 -0.964 -11.235 4.815 1.00 0.00 C ATOM 601 OE1 GLN A 38 -1.606 -12.265 4.761 1.00 0.00 O ATOM 602 NE2 GLN A 38 -0.235 -10.976 5.866 1.00 0.00 N ATOM 0 H GLN A 38 -1.328 -8.294 1.950 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.248 -10.858 0.821 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.731 -10.749 2.471 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.458 -11.953 2.438 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.008 -9.900 3.422 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.565 -9.344 3.958 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.304 -10.111 5.912 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.205 -11.638 6.641 1.00 0.00 H new ATOM 611 N PRO A 39 -2.457 -11.278 -0.505 1.00 0.00 N ATOM 612 CA PRO A 39 -3.475 -11.327 -1.553 1.00 0.00 C ATOM 613 C PRO A 39 -4.853 -11.096 -0.941 1.00 0.00 C ATOM 614 O PRO A 39 -5.566 -12.017 -0.595 1.00 0.00 O ATOM 615 CB PRO A 39 -3.317 -12.725 -2.158 1.00 0.00 C ATOM 616 CG PRO A 39 -2.599 -13.578 -1.085 1.00 0.00 C ATOM 617 CD PRO A 39 -1.839 -12.581 -0.188 1.00 0.00 C ATOM 0 HA PRO A 39 -3.365 -10.558 -2.317 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -4.287 -13.152 -2.410 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.736 -12.688 -3.079 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.316 -14.158 -0.504 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.913 -14.289 -1.546 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.949 -12.829 0.868 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.771 -12.581 -0.406 1.00 0.00 H new ATOM 625 N GLY A 40 -5.213 -9.851 -0.798 1.00 0.00 N ATOM 626 CA GLY A 40 -6.524 -9.496 -0.201 1.00 0.00 C ATOM 627 C GLY A 40 -6.310 -8.536 0.978 1.00 0.00 C ATOM 628 O GLY A 40 -7.193 -8.352 1.793 1.00 0.00 O ATOM 0 H GLY A 40 -4.642 -9.053 -1.076 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.162 -9.030 -0.951 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.036 -10.396 0.138 1.00 0.00 H new ATOM 632 N ASP A 41 -5.154 -7.916 1.091 1.00 0.00 N ATOM 633 CA ASP A 41 -4.936 -6.979 2.233 1.00 0.00 C ATOM 634 C ASP A 41 -4.925 -5.539 1.719 1.00 0.00 C ATOM 635 O ASP A 41 -4.560 -5.284 0.593 1.00 0.00 O ATOM 636 CB ASP A 41 -3.599 -7.294 2.898 1.00 0.00 C ATOM 637 CG ASP A 41 -3.837 -7.720 4.346 1.00 0.00 C ATOM 638 OD1 ASP A 41 -4.589 -8.659 4.551 1.00 0.00 O ATOM 639 OD2 ASP A 41 -3.261 -7.103 5.227 1.00 0.00 O ATOM 0 H ASP A 41 -4.367 -8.019 0.450 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.741 -7.097 2.959 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -3.088 -8.088 2.354 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -2.950 -6.418 2.867 1.00 0.00 H new ATOM 644 N LYS A 42 -5.324 -4.599 2.535 1.00 0.00 N ATOM 645 CA LYS A 42 -5.347 -3.178 2.083 1.00 0.00 C ATOM 646 C LYS A 42 -3.954 -2.564 2.219 1.00 0.00 C ATOM 647 O LYS A 42 -3.138 -3.010 3.002 1.00 0.00 O ATOM 648 CB LYS A 42 -6.336 -2.394 2.945 1.00 0.00 C ATOM 649 CG LYS A 42 -7.763 -2.718 2.503 1.00 0.00 C ATOM 650 CD LYS A 42 -8.708 -2.596 3.699 1.00 0.00 C ATOM 651 CE LYS A 42 -10.156 -2.698 3.216 1.00 0.00 C ATOM 652 NZ LYS A 42 -10.946 -3.509 4.185 1.00 0.00 N ATOM 0 H LYS A 42 -5.635 -4.754 3.494 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.653 -3.136 1.038 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.202 -2.650 3.996 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -6.149 -1.324 2.851 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.073 -2.037 1.710 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.808 -3.727 2.092 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.499 -3.383 4.424 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -8.549 -1.645 4.207 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -10.590 -1.703 3.120 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.190 -3.157 2.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -11.931 -3.579 3.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.536 -4.462 4.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -10.923 -3.053 5.119 1.00 0.00 H new ATOM 666 N LEU A 43 -3.670 -1.559 1.436 1.00 0.00 N ATOM 667 CA LEU A 43 -2.328 -0.924 1.483 1.00 0.00 C ATOM 668 C LEU A 43 -2.457 0.597 1.372 1.00 0.00 C ATOM 669 O LEU A 43 -3.213 1.111 0.573 1.00 0.00 O ATOM 670 CB LEU A 43 -1.510 -1.435 0.307 1.00 0.00 C ATOM 671 CG LEU A 43 -0.314 -2.242 0.811 1.00 0.00 C ATOM 672 CD1 LEU A 43 0.699 -2.366 -0.314 1.00 0.00 C ATOM 673 CD2 LEU A 43 0.351 -1.541 2.001 1.00 0.00 C ATOM 0 H LEU A 43 -4.317 -1.150 0.762 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.844 -1.172 2.427 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.133 -2.056 -0.337 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.164 -0.596 -0.297 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.660 -3.225 1.131 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.559 -2.940 0.032 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.240 -2.875 -1.162 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.026 -1.372 -0.620 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.200 -2.133 2.344 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.697 -0.554 1.695 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.370 -1.438 2.812 1.00 0.00 H new ATOM 685 N THR A 44 -1.718 1.318 2.174 1.00 0.00 N ATOM 686 CA THR A 44 -1.789 2.799 2.129 1.00 0.00 C ATOM 687 C THR A 44 -1.119 3.324 0.860 1.00 0.00 C ATOM 688 O THR A 44 0.014 3.006 0.567 1.00 0.00 O ATOM 689 CB THR A 44 -1.054 3.384 3.340 1.00 0.00 C ATOM 690 OG1 THR A 44 -1.980 3.592 4.397 1.00 0.00 O ATOM 691 CG2 THR A 44 -0.403 4.723 2.955 1.00 0.00 C ATOM 0 H THR A 44 -1.066 0.938 2.860 1.00 0.00 H new ATOM 0 HA THR A 44 -2.838 3.096 2.140 1.00 0.00 H new ATOM 0 HB THR A 44 -0.279 2.689 3.664 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.512 3.964 5.173 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.118 5.136 3.819 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.308 4.562 2.145 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.173 5.422 2.629 1.00 0.00 H new ATOM 699 N LEU A 45 -1.800 4.161 0.134 1.00 0.00 N ATOM 700 CA LEU A 45 -1.196 4.756 -1.086 1.00 0.00 C ATOM 701 C LEU A 45 -1.236 6.271 -0.925 1.00 0.00 C ATOM 702 O LEU A 45 -1.727 6.980 -1.781 1.00 0.00 O ATOM 703 CB LEU A 45 -1.980 4.365 -2.343 1.00 0.00 C ATOM 704 CG LEU A 45 -1.426 3.080 -2.948 1.00 0.00 C ATOM 705 CD1 LEU A 45 -2.479 2.503 -3.885 1.00 0.00 C ATOM 706 CD2 LEU A 45 -0.163 3.385 -3.756 1.00 0.00 C ATOM 0 H LEU A 45 -2.754 4.460 0.334 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.176 4.390 -1.201 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.033 4.231 -2.094 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -1.926 5.170 -3.076 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.182 2.374 -2.154 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.104 1.581 -4.330 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.389 2.291 -3.323 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.699 3.223 -4.673 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.226 2.462 -4.185 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.403 4.084 -4.557 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.589 3.827 -3.103 1.00 0.00 H new ATOM 718 N PHE A 46 -0.711 6.777 0.168 1.00 0.00 N ATOM 719 CA PHE A 46 -0.696 8.254 0.375 1.00 0.00 C ATOM 720 C PHE A 46 -0.024 8.892 -0.837 1.00 0.00 C ATOM 721 O PHE A 46 -0.215 10.054 -1.133 1.00 0.00 O ATOM 722 CB PHE A 46 0.104 8.598 1.635 1.00 0.00 C ATOM 723 CG PHE A 46 -0.806 8.623 2.839 1.00 0.00 C ATOM 724 CD1 PHE A 46 -2.059 9.242 2.763 1.00 0.00 C ATOM 725 CD2 PHE A 46 -0.389 8.031 4.037 1.00 0.00 C ATOM 726 CE1 PHE A 46 -2.896 9.266 3.884 1.00 0.00 C ATOM 727 CE2 PHE A 46 -1.225 8.055 5.158 1.00 0.00 C ATOM 728 CZ PHE A 46 -2.479 8.672 5.082 1.00 0.00 C ATOM 0 H PHE A 46 -0.295 6.229 0.921 1.00 0.00 H new ATOM 0 HA PHE A 46 -1.714 8.625 0.493 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.896 7.864 1.784 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.587 9.568 1.515 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.380 9.701 1.839 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.579 7.555 4.096 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.863 9.742 3.826 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -0.903 7.598 6.082 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.125 8.690 5.947 1.00 0.00 H new ATOM 738 N VAL A 47 0.760 8.107 -1.527 1.00 0.00 N ATOM 739 CA VAL A 47 1.476 8.566 -2.735 1.00 0.00 C ATOM 740 C VAL A 47 0.582 9.494 -3.560 1.00 0.00 C ATOM 741 O VAL A 47 -0.600 9.257 -3.717 1.00 0.00 O ATOM 742 CB VAL A 47 1.846 7.323 -3.551 1.00 0.00 C ATOM 743 CG1 VAL A 47 3.102 6.679 -2.984 1.00 0.00 C ATOM 744 CG2 VAL A 47 0.722 6.283 -3.484 1.00 0.00 C ATOM 0 H VAL A 47 0.934 7.131 -1.286 1.00 0.00 H new ATOM 0 HA VAL A 47 2.371 9.124 -2.460 1.00 0.00 H new ATOM 0 HB VAL A 47 2.008 7.639 -4.582 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.356 5.797 -3.572 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.926 7.391 -3.025 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.926 6.387 -1.949 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.002 5.407 -4.069 1.00 0.00 H new ATOM 0 HG22 VAL A 47 0.559 5.990 -2.447 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.195 6.712 -3.888 1.00 0.00 H new