USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 317 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.239 X(o=-0.24,f=0) USER MOD Single : A 1 ASP N :NH3+ -124:sc= 0.156 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= -0.0233 USER MOD Single : A 13 HIS : no HD1:sc=-0.000731 X(o=-0.00073,f=-0.019) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 16 LYS NZ :NH3+ -140:sc= 0.0623 (180deg=-0.0409) USER MOD Single : A 26 SER OG : rot 117:sc= 1.03 USER MOD Single : A 27 ASN : amide:sc= -0.724 K(o=-0.72,f=-2.9!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl -168:sc= 0 (180deg=-0.0159) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.623 3.328 21.720 1.00 0.00 N ATOM 2 CA ASP A 1 -6.668 2.385 22.170 1.00 0.00 C ATOM 3 C ASP A 1 -8.048 3.036 22.077 1.00 0.00 C ATOM 4 O ASP A 1 -8.145 4.207 21.719 1.00 0.00 O ATOM 5 CB ASP A 1 -6.383 1.873 23.591 1.00 0.00 C ATOM 6 CG ASP A 1 -5.243 0.866 23.600 1.00 0.00 C ATOM 7 OD1 ASP A 1 -5.507 -0.312 23.383 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.984 1.381 23.631 1.00 0.00 O ATOM 0 H1 ASP A 1 -5.072 2.895 20.951 1.00 0.00 H new ATOM 0 H2 ASP A 1 -6.069 4.202 21.376 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.991 3.551 22.515 1.00 0.00 H new ATOM 0 HA ASP A 1 -6.656 1.519 21.508 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.133 2.713 24.239 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -7.282 1.411 24.000 1.00 0.00 H new ATOM 16 N ALA A 2 -9.117 2.273 22.334 1.00 0.00 N ATOM 17 CA ALA A 2 -10.507 2.736 22.426 1.00 0.00 C ATOM 18 C ALA A 2 -11.138 3.121 21.080 1.00 0.00 C ATOM 19 O ALA A 2 -12.335 2.933 20.890 1.00 0.00 O ATOM 20 CB ALA A 2 -10.653 3.860 23.462 1.00 0.00 C ATOM 0 H ALA A 2 -9.033 1.269 22.491 1.00 0.00 H new ATOM 0 HA ALA A 2 -11.077 1.873 22.768 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -11.694 4.181 23.506 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -10.344 3.495 24.441 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -10.025 4.703 23.175 1.00 0.00 H new ATOM 26 N GLU A 3 -10.343 3.648 20.146 1.00 0.00 N ATOM 27 CA GLU A 3 -10.772 4.172 18.858 1.00 0.00 C ATOM 28 C GLU A 3 -9.952 3.577 17.717 1.00 0.00 C ATOM 29 O GLU A 3 -10.158 3.923 16.558 1.00 0.00 O ATOM 30 CB GLU A 3 -10.709 5.711 18.878 1.00 0.00 C ATOM 31 CG GLU A 3 -9.414 6.250 19.515 1.00 0.00 C ATOM 32 CD GLU A 3 -9.261 7.757 19.339 1.00 0.00 C ATOM 33 OE1 GLU A 3 -9.487 8.254 18.241 1.00 0.00 O ATOM 34 OE2 GLU A 3 -8.763 8.444 20.405 1.00 0.00 O ATOM 0 H GLU A 3 -9.334 3.722 20.279 1.00 0.00 H new ATOM 0 HA GLU A 3 -11.806 3.877 18.680 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -10.789 6.086 17.858 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -11.567 6.098 19.428 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -9.408 6.009 20.578 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.556 5.746 19.069 1.00 0.00 H new ATOM 42 N PHE A 4 -9.050 2.645 18.030 1.00 0.00 N ATOM 43 CA PHE A 4 -8.344 1.887 17.008 1.00 0.00 C ATOM 44 C PHE A 4 -9.353 1.051 16.240 1.00 0.00 C ATOM 45 O PHE A 4 -9.430 1.101 15.015 1.00 0.00 O ATOM 46 CB PHE A 4 -7.244 1.005 17.625 1.00 0.00 C ATOM 47 CG PHE A 4 -5.844 1.537 17.396 1.00 0.00 C ATOM 48 CD1 PHE A 4 -5.459 2.770 17.953 1.00 0.00 C ATOM 49 CD2 PHE A 4 -4.963 0.855 16.536 1.00 0.00 C ATOM 50 CE1 PHE A 4 -4.190 3.305 17.671 1.00 0.00 C ATOM 51 CE2 PHE A 4 -3.696 1.392 16.252 1.00 0.00 C ATOM 52 CZ PHE A 4 -3.307 2.615 16.822 1.00 0.00 C ATOM 0 H PHE A 4 -8.794 2.400 18.987 1.00 0.00 H new ATOM 0 HA PHE A 4 -7.847 2.576 16.325 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -7.419 0.916 18.697 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.316 0.001 17.206 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.139 3.306 18.598 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.262 -0.084 16.093 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.893 4.247 18.107 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.021 0.864 15.595 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.331 3.025 16.608 1.00 0.00 H new ATOM 62 N ARG A 5 -10.136 0.289 17.001 1.00 0.00 N ATOM 63 CA ARG A 5 -11.007 -0.732 16.424 1.00 0.00 C ATOM 64 C ARG A 5 -12.045 -0.090 15.502 1.00 0.00 C ATOM 65 O ARG A 5 -12.205 -0.484 14.348 1.00 0.00 O ATOM 66 CB ARG A 5 -11.678 -1.591 17.505 1.00 0.00 C ATOM 67 CG ARG A 5 -10.669 -2.235 18.466 1.00 0.00 C ATOM 68 CD ARG A 5 -11.213 -3.570 18.989 1.00 0.00 C ATOM 69 NE ARG A 5 -10.410 -4.070 20.115 1.00 0.00 N ATOM 70 CZ ARG A 5 -10.295 -5.355 20.489 1.00 0.00 C ATOM 71 NH1 ARG A 5 -10.860 -6.338 19.777 1.00 0.00 N ATOM 72 NH2 ARG A 5 -9.608 -5.654 21.597 1.00 0.00 N ATOM 0 H ARG A 5 -10.185 0.359 18.017 1.00 0.00 H new ATOM 0 HA ARG A 5 -10.385 -1.401 15.830 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -12.372 -0.973 18.075 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.267 -2.373 17.027 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.720 -2.396 17.954 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.471 -1.563 19.301 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -12.248 -3.444 19.306 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.213 -4.305 18.185 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.894 -3.379 20.661 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.389 -6.117 18.934 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.761 -7.308 20.078 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.179 -4.910 22.147 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.513 -6.626 21.892 1.00 0.00 H new ATOM 86 N HIS A 6 -12.740 0.928 16.018 1.00 0.00 N ATOM 87 CA HIS A 6 -13.800 1.608 15.287 1.00 0.00 C ATOM 88 C HIS A 6 -13.293 2.281 14.009 1.00 0.00 C ATOM 89 O HIS A 6 -14.033 2.448 13.045 1.00 0.00 O ATOM 90 CB HIS A 6 -14.520 2.588 16.221 1.00 0.00 C ATOM 91 CG HIS A 6 -15.804 3.116 15.638 1.00 0.00 C ATOM 92 ND1 HIS A 6 -17.025 2.467 15.645 1.00 0.00 N ATOM 93 CD2 HIS A 6 -15.945 4.287 14.950 1.00 0.00 C ATOM 94 CE1 HIS A 6 -17.898 3.242 14.976 1.00 0.00 C ATOM 95 NE2 HIS A 6 -17.264 4.351 14.547 1.00 0.00 N ATOM 0 H HIS A 6 -12.580 1.300 16.954 1.00 0.00 H new ATOM 0 HA HIS A 6 -14.519 0.862 14.950 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -14.734 2.090 17.167 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -13.857 3.424 16.443 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -15.175 5.020 14.758 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -18.940 3.012 14.809 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -17.688 5.110 14.014 1.00 0.00 H new ATOM 104 N ASP A 7 -12.007 2.628 13.997 1.00 0.00 N ATOM 105 CA ASP A 7 -11.330 3.248 12.869 1.00 0.00 C ATOM 106 C ASP A 7 -10.769 2.205 11.897 1.00 0.00 C ATOM 107 O ASP A 7 -9.880 2.540 11.123 1.00 0.00 O ATOM 108 CB ASP A 7 -10.225 4.187 13.386 1.00 0.00 C ATOM 109 CG ASP A 7 -10.776 5.508 13.909 1.00 0.00 C ATOM 110 OD1 ASP A 7 -11.546 6.142 13.193 1.00 0.00 O ATOM 111 OD2 ASP A 7 -10.095 6.058 14.949 1.00 0.00 O ATOM 0 H ASP A 7 -11.393 2.479 14.798 1.00 0.00 H new ATOM 0 HA ASP A 7 -12.058 3.833 12.307 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.672 3.688 14.182 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.517 4.386 12.582 1.00 0.00 H new ATOM 117 N SER A 8 -11.275 0.970 11.876 1.00 0.00 N ATOM 118 CA SER A 8 -10.870 -0.053 10.915 1.00 0.00 C ATOM 119 C SER A 8 -10.776 0.514 9.490 1.00 0.00 C ATOM 120 O SER A 8 -9.723 0.474 8.856 1.00 0.00 O ATOM 121 CB SER A 8 -11.880 -1.200 10.982 1.00 0.00 C ATOM 122 OG SER A 8 -13.190 -0.677 10.835 1.00 0.00 O ATOM 0 H SER A 8 -11.986 0.651 12.534 1.00 0.00 H new ATOM 0 HA SER A 8 -9.875 -0.416 11.171 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.675 -1.927 10.196 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.790 -1.725 11.933 1.00 0.00 H new ATOM 0 HG SER A 8 -13.841 -1.409 10.876 1.00 0.00 H new ATOM 128 N GLY A 9 -11.884 1.083 9.011 1.00 0.00 N ATOM 129 CA GLY A 9 -12.006 1.660 7.675 1.00 0.00 C ATOM 130 C GLY A 9 -11.102 2.873 7.412 1.00 0.00 C ATOM 131 O GLY A 9 -11.023 3.332 6.274 1.00 0.00 O ATOM 0 H GLY A 9 -12.742 1.156 9.557 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.778 0.889 6.939 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.043 1.956 7.516 1.00 0.00 H new ATOM 135 N TYR A 10 -10.421 3.397 8.436 1.00 0.00 N ATOM 136 CA TYR A 10 -9.442 4.467 8.333 1.00 0.00 C ATOM 137 C TYR A 10 -8.039 3.843 8.334 1.00 0.00 C ATOM 138 O TYR A 10 -7.246 4.035 7.410 1.00 0.00 O ATOM 139 CB TYR A 10 -9.675 5.418 9.515 1.00 0.00 C ATOM 140 CG TYR A 10 -8.691 6.559 9.673 1.00 0.00 C ATOM 141 CD1 TYR A 10 -8.857 7.738 8.924 1.00 0.00 C ATOM 142 CD2 TYR A 10 -7.743 6.519 10.714 1.00 0.00 C ATOM 143 CE1 TYR A 10 -8.102 8.881 9.237 1.00 0.00 C ATOM 144 CE2 TYR A 10 -7.010 7.671 11.043 1.00 0.00 C ATOM 145 CZ TYR A 10 -7.214 8.860 10.324 1.00 0.00 C ATOM 146 OH TYR A 10 -6.521 9.986 10.652 1.00 0.00 O ATOM 0 H TYR A 10 -10.547 3.070 9.394 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.539 5.040 7.411 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -10.675 5.841 9.419 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.664 4.830 10.433 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.565 7.765 8.109 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.580 5.602 11.260 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.205 9.776 8.641 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.290 7.643 11.848 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.951 9.805 11.428 1.00 0.00 H new ATOM 156 N GLU A 11 -7.769 3.047 9.372 1.00 0.00 N ATOM 157 CA GLU A 11 -6.563 2.261 9.574 1.00 0.00 C ATOM 158 C GLU A 11 -6.192 1.474 8.314 1.00 0.00 C ATOM 159 O GLU A 11 -5.011 1.418 7.967 1.00 0.00 O ATOM 160 CB GLU A 11 -6.793 1.293 10.743 1.00 0.00 C ATOM 161 CG GLU A 11 -6.973 2.006 12.095 1.00 0.00 C ATOM 162 CD GLU A 11 -5.664 2.117 12.859 1.00 0.00 C ATOM 163 OE1 GLU A 11 -5.194 1.118 13.393 1.00 0.00 O ATOM 164 OE2 GLU A 11 -5.063 3.335 12.853 1.00 0.00 O ATOM 0 H GLU A 11 -8.433 2.932 10.138 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.738 2.937 9.798 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.677 0.689 10.538 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -5.948 0.608 10.811 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.381 3.003 11.928 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -7.700 1.462 12.698 1.00 0.00 H new ATOM 172 N VAL A 12 -7.193 0.861 7.664 1.00 0.00 N ATOM 173 CA VAL A 12 -7.030 0.029 6.477 1.00 0.00 C ATOM 174 C VAL A 12 -6.003 0.615 5.544 1.00 0.00 C ATOM 175 O VAL A 12 -4.905 0.100 5.470 1.00 0.00 O ATOM 176 CB VAL A 12 -8.377 -0.256 5.778 1.00 0.00 C ATOM 177 CG1 VAL A 12 -9.163 0.964 5.278 1.00 0.00 C ATOM 178 CG2 VAL A 12 -8.205 -1.241 4.613 1.00 0.00 C ATOM 0 H VAL A 12 -8.165 0.937 7.964 1.00 0.00 H new ATOM 0 HA VAL A 12 -6.652 -0.941 6.800 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.977 -0.685 6.581 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.088 0.633 4.807 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -9.398 1.616 6.120 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -8.562 1.511 4.552 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -9.172 -1.420 4.142 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.517 -0.821 3.880 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.804 -2.182 4.989 1.00 0.00 H new ATOM 188 N HIS A 13 -6.343 1.697 4.868 1.00 0.00 N ATOM 189 CA HIS A 13 -5.486 2.361 3.912 1.00 0.00 C ATOM 190 C HIS A 13 -4.188 2.789 4.575 1.00 0.00 C ATOM 191 O HIS A 13 -3.123 2.546 4.022 1.00 0.00 O ATOM 192 CB HIS A 13 -6.198 3.569 3.327 1.00 0.00 C ATOM 193 CG HIS A 13 -7.344 3.213 2.417 1.00 0.00 C ATOM 194 ND1 HIS A 13 -8.670 3.558 2.606 1.00 0.00 N ATOM 195 CD2 HIS A 13 -7.248 2.518 1.243 1.00 0.00 C ATOM 196 CE1 HIS A 13 -9.368 3.076 1.561 1.00 0.00 C ATOM 197 NE2 HIS A 13 -8.525 2.439 0.724 1.00 0.00 N ATOM 0 H HIS A 13 -7.251 2.149 4.975 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.252 1.664 3.107 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.571 4.189 4.142 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.478 4.171 2.772 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.348 2.110 0.807 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.433 3.183 1.416 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -8.787 1.976 -0.147 1.00 0.00 H new ATOM 206 N HIS A 14 -4.268 3.423 5.748 1.00 0.00 N ATOM 207 CA HIS A 14 -3.085 3.924 6.433 1.00 0.00 C ATOM 208 C HIS A 14 -1.985 2.859 6.475 1.00 0.00 C ATOM 209 O HIS A 14 -0.836 3.169 6.167 1.00 0.00 O ATOM 210 CB HIS A 14 -3.437 4.439 7.834 1.00 0.00 C ATOM 211 CG HIS A 14 -4.119 5.787 7.862 1.00 0.00 C ATOM 212 ND1 HIS A 14 -3.999 6.713 8.881 1.00 0.00 N ATOM 213 CD2 HIS A 14 -4.852 6.361 6.856 1.00 0.00 C ATOM 214 CE1 HIS A 14 -4.637 7.832 8.496 1.00 0.00 C ATOM 215 NE2 HIS A 14 -5.173 7.636 7.277 1.00 0.00 N ATOM 0 H HIS A 14 -5.144 3.599 6.240 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.695 4.770 5.867 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -4.084 3.710 8.321 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.523 4.498 8.424 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -5.125 5.904 5.916 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -4.708 8.742 9.073 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.724 8.315 6.752 1.00 0.00 H new ATOM 224 N GLN A 15 -2.332 1.607 6.807 1.00 0.00 N ATOM 225 CA GLN A 15 -1.353 0.527 6.871 1.00 0.00 C ATOM 226 C GLN A 15 -1.243 -0.274 5.582 1.00 0.00 C ATOM 227 O GLN A 15 -0.159 -0.704 5.189 1.00 0.00 O ATOM 228 CB GLN A 15 -1.626 -0.350 8.102 1.00 0.00 C ATOM 229 CG GLN A 15 -2.802 -1.320 7.904 1.00 0.00 C ATOM 230 CD GLN A 15 -3.248 -1.973 9.209 1.00 0.00 C ATOM 231 OE1 GLN A 15 -2.660 -1.764 10.264 1.00 0.00 O ATOM 232 NE2 GLN A 15 -4.303 -2.780 9.151 1.00 0.00 N ATOM 0 H GLN A 15 -3.285 1.323 7.034 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.368 0.980 6.985 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.728 -0.921 8.340 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.832 0.291 8.959 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.642 -0.782 7.465 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.514 -2.095 7.194 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.776 -2.938 8.261 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.640 -3.241 9.996 1.00 0.00 H new ATOM 241 N LYS A 16 -2.369 -0.451 4.906 1.00 0.00 N ATOM 242 CA LYS A 16 -2.455 -1.142 3.630 1.00 0.00 C ATOM 243 C LYS A 16 -1.583 -0.420 2.612 1.00 0.00 C ATOM 244 O LYS A 16 -1.039 -1.066 1.723 1.00 0.00 O ATOM 245 CB LYS A 16 -3.915 -1.261 3.171 1.00 0.00 C ATOM 246 CG LYS A 16 -4.137 -1.857 1.772 1.00 0.00 C ATOM 247 CD LYS A 16 -4.688 -0.767 0.838 1.00 0.00 C ATOM 248 CE LYS A 16 -4.953 -1.286 -0.579 1.00 0.00 C ATOM 249 NZ LYS A 16 -3.701 -1.528 -1.314 1.00 0.00 N ATOM 0 H LYS A 16 -3.270 -0.109 5.239 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.082 -2.161 3.735 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.453 -1.874 3.894 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.365 -0.268 3.196 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.200 -2.250 1.378 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.835 -2.693 1.826 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.614 -0.370 1.255 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.979 0.060 0.792 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.528 -2.210 -0.526 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.561 -0.563 -1.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.812 -1.217 -2.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.928 -0.994 -0.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.477 -2.543 -1.294 1.00 0.00 H new ATOM 263 N LEU A 17 -1.413 0.898 2.739 1.00 0.00 N ATOM 264 CA LEU A 17 -0.625 1.646 1.773 1.00 0.00 C ATOM 265 C LEU A 17 0.832 1.251 1.939 1.00 0.00 C ATOM 266 O LEU A 17 1.506 0.907 0.970 1.00 0.00 O ATOM 267 CB LEU A 17 -0.843 3.159 1.919 1.00 0.00 C ATOM 268 CG LEU A 17 -2.162 3.630 1.281 1.00 0.00 C ATOM 269 CD1 LEU A 17 -2.500 5.036 1.789 1.00 0.00 C ATOM 270 CD2 LEU A 17 -2.080 3.667 -0.253 1.00 0.00 C ATOM 0 H LEU A 17 -1.808 1.459 3.494 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.946 1.400 0.761 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.841 3.423 2.977 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.010 3.689 1.457 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.936 2.917 1.564 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.434 5.371 1.338 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.608 5.015 2.873 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.699 5.723 1.517 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.033 4.005 -0.660 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.291 4.354 -0.559 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.858 2.669 -0.630 1.00 0.00 H new ATOM 282 N VAL A 18 1.297 1.254 3.188 1.00 0.00 N ATOM 283 CA VAL A 18 2.650 0.849 3.519 1.00 0.00 C ATOM 284 C VAL A 18 2.881 -0.601 3.090 1.00 0.00 C ATOM 285 O VAL A 18 3.844 -0.910 2.387 1.00 0.00 O ATOM 286 CB VAL A 18 2.936 1.094 5.006 1.00 0.00 C ATOM 287 CG1 VAL A 18 4.288 0.506 5.433 1.00 0.00 C ATOM 288 CG2 VAL A 18 2.924 2.597 5.311 1.00 0.00 C ATOM 0 H VAL A 18 0.741 1.538 3.994 1.00 0.00 H new ATOM 0 HA VAL A 18 3.364 1.460 2.966 1.00 0.00 H new ATOM 0 HB VAL A 18 2.149 0.593 5.570 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.451 0.702 6.493 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.288 -0.570 5.258 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.086 0.968 4.852 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.128 2.755 6.370 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.689 3.095 4.715 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.946 3.010 5.065 1.00 0.00 H new ATOM 298 N PHE A 19 1.978 -1.491 3.503 1.00 0.00 N ATOM 299 CA PHE A 19 1.997 -2.896 3.125 1.00 0.00 C ATOM 300 C PHE A 19 2.120 -3.048 1.606 1.00 0.00 C ATOM 301 O PHE A 19 3.014 -3.742 1.130 1.00 0.00 O ATOM 302 CB PHE A 19 0.737 -3.579 3.661 1.00 0.00 C ATOM 303 CG PHE A 19 0.479 -4.957 3.091 1.00 0.00 C ATOM 304 CD1 PHE A 19 1.258 -6.050 3.509 1.00 0.00 C ATOM 305 CD2 PHE A 19 -0.489 -5.131 2.084 1.00 0.00 C ATOM 306 CE1 PHE A 19 1.055 -7.318 2.938 1.00 0.00 C ATOM 307 CE2 PHE A 19 -0.690 -6.397 1.512 1.00 0.00 C ATOM 308 CZ PHE A 19 0.086 -7.491 1.934 1.00 0.00 C ATOM 0 H PHE A 19 1.202 -1.248 4.119 1.00 0.00 H new ATOM 0 HA PHE A 19 2.869 -3.380 3.565 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.815 -3.657 4.745 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.123 -2.945 3.448 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.013 -5.915 4.269 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.078 -4.289 1.751 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.644 -8.160 3.271 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.441 -6.531 0.747 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.062 -8.463 1.487 1.00 0.00 H new ATOM 318 N PHE A 20 1.240 -2.397 0.841 1.00 0.00 N ATOM 319 CA PHE A 20 1.247 -2.496 -0.611 1.00 0.00 C ATOM 320 C PHE A 20 2.566 -1.979 -1.171 1.00 0.00 C ATOM 321 O PHE A 20 3.179 -2.639 -2.005 1.00 0.00 O ATOM 322 CB PHE A 20 0.074 -1.737 -1.240 1.00 0.00 C ATOM 323 CG PHE A 20 -0.448 -2.381 -2.509 1.00 0.00 C ATOM 324 CD1 PHE A 20 -1.353 -3.456 -2.425 1.00 0.00 C ATOM 325 CD2 PHE A 20 -0.017 -1.929 -3.770 1.00 0.00 C ATOM 326 CE1 PHE A 20 -1.883 -4.027 -3.594 1.00 0.00 C ATOM 327 CE2 PHE A 20 -0.530 -2.516 -4.940 1.00 0.00 C ATOM 328 CZ PHE A 20 -1.474 -3.554 -4.853 1.00 0.00 C ATOM 0 H PHE A 20 0.509 -1.791 1.213 1.00 0.00 H new ATOM 0 HA PHE A 20 1.136 -3.550 -0.867 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.737 -1.671 -0.515 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.388 -0.717 -1.461 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.641 -3.843 -1.459 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.708 -1.131 -3.839 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.604 -4.828 -3.526 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.198 -2.169 -5.907 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.885 -3.988 -5.753 1.00 0.00 H new ATOM 338 N ALA A 21 3.000 -0.800 -0.710 1.00 0.00 N ATOM 339 CA ALA A 21 4.272 -0.210 -1.099 1.00 0.00 C ATOM 340 C ALA A 21 5.389 -1.246 -0.941 1.00 0.00 C ATOM 341 O ALA A 21 6.168 -1.468 -1.864 1.00 0.00 O ATOM 342 CB ALA A 21 4.553 1.054 -0.283 1.00 0.00 C ATOM 0 H ALA A 21 2.469 -0.230 -0.052 1.00 0.00 H new ATOM 0 HA ALA A 21 4.227 0.087 -2.147 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.509 1.480 -0.589 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.760 1.782 -0.455 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.591 0.802 0.777 1.00 0.00 H new ATOM 348 N GLU A 22 5.439 -1.909 0.218 1.00 0.00 N ATOM 349 CA GLU A 22 6.395 -2.970 0.492 1.00 0.00 C ATOM 350 C GLU A 22 6.234 -4.156 -0.454 1.00 0.00 C ATOM 351 O GLU A 22 7.203 -4.621 -1.042 1.00 0.00 O ATOM 352 CB GLU A 22 6.265 -3.418 1.961 1.00 0.00 C ATOM 353 CG GLU A 22 7.439 -2.945 2.828 1.00 0.00 C ATOM 354 CD GLU A 22 8.699 -3.777 2.601 1.00 0.00 C ATOM 355 OE1 GLU A 22 8.869 -4.332 1.517 1.00 0.00 O ATOM 356 OE2 GLU A 22 9.464 -4.012 3.702 1.00 0.00 O ATOM 0 H GLU A 22 4.808 -1.717 0.996 1.00 0.00 H new ATOM 0 HA GLU A 22 7.395 -2.571 0.321 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.334 -3.030 2.374 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.203 -4.506 2.001 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.652 -1.899 2.608 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.156 -2.998 3.879 1.00 0.00 H new ATOM 364 N ASP A 23 5.011 -4.659 -0.570 1.00 0.00 N ATOM 365 CA ASP A 23 4.688 -5.823 -1.385 1.00 0.00 C ATOM 366 C ASP A 23 5.184 -5.598 -2.815 1.00 0.00 C ATOM 367 O ASP A 23 5.896 -6.424 -3.375 1.00 0.00 O ATOM 368 CB ASP A 23 3.174 -6.080 -1.332 1.00 0.00 C ATOM 369 CG ASP A 23 2.753 -7.363 -2.039 1.00 0.00 C ATOM 370 OD1 ASP A 23 3.591 -8.154 -2.452 1.00 0.00 O ATOM 371 OD2 ASP A 23 1.422 -7.628 -2.011 1.00 0.00 O ATOM 0 H ASP A 23 4.202 -4.262 -0.092 1.00 0.00 H new ATOM 0 HA ASP A 23 5.189 -6.710 -0.997 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.857 -6.127 -0.290 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.654 -5.236 -1.785 1.00 0.00 H new ATOM 377 N VAL A 24 4.835 -4.444 -3.383 1.00 0.00 N ATOM 378 CA VAL A 24 5.299 -4.012 -4.690 1.00 0.00 C ATOM 379 C VAL A 24 6.821 -3.883 -4.705 1.00 0.00 C ATOM 380 O VAL A 24 7.502 -4.467 -5.549 1.00 0.00 O ATOM 381 CB VAL A 24 4.582 -2.706 -5.080 1.00 0.00 C ATOM 382 CG1 VAL A 24 5.173 -2.105 -6.362 1.00 0.00 C ATOM 383 CG2 VAL A 24 3.087 -2.969 -5.310 1.00 0.00 C ATOM 0 H VAL A 24 4.210 -3.774 -2.935 1.00 0.00 H new ATOM 0 HA VAL A 24 5.050 -4.761 -5.441 1.00 0.00 H new ATOM 0 HB VAL A 24 4.720 -2.002 -4.259 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.645 -1.184 -6.609 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.230 -1.887 -6.208 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.065 -2.816 -7.181 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.592 -2.038 -5.585 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.965 -3.696 -6.113 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.642 -3.360 -4.395 1.00 0.00 H new ATOM 393 N GLY A 25 7.346 -3.093 -3.772 1.00 0.00 N ATOM 394 CA GLY A 25 8.753 -2.731 -3.705 1.00 0.00 C ATOM 395 C GLY A 25 9.626 -3.978 -3.714 1.00 0.00 C ATOM 396 O GLY A 25 10.529 -4.115 -4.537 1.00 0.00 O ATOM 0 H GLY A 25 6.789 -2.679 -3.025 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.011 -2.093 -4.551 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.943 -2.153 -2.800 1.00 0.00 H new ATOM 400 N SER A 26 9.310 -4.922 -2.830 1.00 0.00 N ATOM 401 CA SER A 26 10.016 -6.179 -2.693 1.00 0.00 C ATOM 402 C SER A 26 9.476 -7.250 -3.636 1.00 0.00 C ATOM 403 O SER A 26 9.582 -8.436 -3.332 1.00 0.00 O ATOM 404 CB SER A 26 9.948 -6.628 -1.229 1.00 0.00 C ATOM 405 OG SER A 26 10.442 -5.606 -0.381 1.00 0.00 O ATOM 0 H SER A 26 8.534 -4.824 -2.175 1.00 0.00 H new ATOM 0 HA SER A 26 11.057 -6.030 -2.978 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.919 -6.867 -0.962 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.532 -7.538 -1.092 1.00 0.00 H new ATOM 0 HG SER A 26 9.724 -5.295 0.209 1.00 0.00 H new ATOM 411 N ASN A 27 8.926 -6.852 -4.788 1.00 0.00 N ATOM 412 CA ASN A 27 8.443 -7.792 -5.790 1.00 0.00 C ATOM 413 C ASN A 27 8.322 -7.147 -7.177 1.00 0.00 C ATOM 414 O ASN A 27 7.442 -7.483 -7.972 1.00 0.00 O ATOM 415 CB ASN A 27 7.123 -8.426 -5.324 1.00 0.00 C ATOM 416 CG ASN A 27 6.835 -9.750 -6.015 1.00 0.00 C ATOM 417 OD1 ASN A 27 7.694 -10.324 -6.679 1.00 0.00 O ATOM 418 ND2 ASN A 27 5.617 -10.261 -5.856 1.00 0.00 N ATOM 0 H ASN A 27 8.806 -5.872 -5.046 1.00 0.00 H new ATOM 0 HA ASN A 27 9.181 -8.587 -5.896 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.160 -8.583 -4.246 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.303 -7.734 -5.517 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.377 -11.152 -6.291 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.923 -9.762 -5.299 1.00 0.00 H new ATOM 425 N LYS A 28 9.255 -6.245 -7.498 1.00 0.00 N ATOM 426 CA LYS A 28 9.320 -5.561 -8.779 1.00 0.00 C ATOM 427 C LYS A 28 9.368 -6.575 -9.906 1.00 0.00 C ATOM 428 O LYS A 28 8.632 -6.468 -10.878 1.00 0.00 O ATOM 429 CB LYS A 28 10.545 -4.644 -8.859 1.00 0.00 C ATOM 430 CG LYS A 28 10.391 -3.384 -8.004 1.00 0.00 C ATOM 431 CD LYS A 28 11.548 -2.426 -8.311 1.00 0.00 C ATOM 432 CE LYS A 28 11.500 -1.196 -7.401 1.00 0.00 C ATOM 433 NZ LYS A 28 12.581 -0.250 -7.731 1.00 0.00 N ATOM 0 H LYS A 28 9.998 -5.969 -6.856 1.00 0.00 H new ATOM 0 HA LYS A 28 8.425 -4.946 -8.877 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.428 -5.194 -8.534 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.712 -4.357 -9.897 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.437 -2.901 -8.214 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.390 -3.645 -6.946 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.498 -2.944 -8.178 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.498 -2.113 -9.354 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.535 -0.701 -7.505 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.589 -1.506 -6.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.526 0.575 -7.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 13.501 -0.718 -7.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.480 0.062 -8.718 1.00 0.00 H new ATOM 447 N GLY A 29 10.214 -7.585 -9.729 1.00 0.00 N ATOM 448 CA GLY A 29 10.335 -8.735 -10.611 1.00 0.00 C ATOM 449 C GLY A 29 8.977 -9.289 -11.053 1.00 0.00 C ATOM 450 O GLY A 29 8.860 -9.788 -12.170 1.00 0.00 O ATOM 0 H GLY A 29 10.856 -7.624 -8.938 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.911 -8.452 -11.492 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.895 -9.520 -10.102 1.00 0.00 H new ATOM 454 N ALA A 30 7.959 -9.201 -10.189 1.00 0.00 N ATOM 455 CA ALA A 30 6.613 -9.664 -10.492 1.00 0.00 C ATOM 456 C ALA A 30 5.753 -8.530 -11.050 1.00 0.00 C ATOM 457 O ALA A 30 5.105 -8.695 -12.079 1.00 0.00 O ATOM 458 CB ALA A 30 5.981 -10.275 -9.246 1.00 0.00 C ATOM 0 H ALA A 30 8.054 -8.803 -9.255 1.00 0.00 H new ATOM 0 HA ALA A 30 6.674 -10.433 -11.262 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.974 -10.619 -9.480 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.583 -11.118 -8.909 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.933 -9.525 -8.457 1.00 0.00 H new ATOM 464 N ILE A 31 5.749 -7.370 -10.381 1.00 0.00 N ATOM 465 CA ILE A 31 4.952 -6.209 -10.784 1.00 0.00 C ATOM 466 C ILE A 31 5.543 -5.493 -12.024 1.00 0.00 C ATOM 467 O ILE A 31 5.042 -4.466 -12.496 1.00 0.00 O ATOM 468 CB ILE A 31 4.684 -5.327 -9.540 1.00 0.00 C ATOM 469 CG1 ILE A 31 3.597 -5.948 -8.638 1.00 0.00 C ATOM 470 CG2 ILE A 31 4.180 -3.925 -9.895 1.00 0.00 C ATOM 471 CD1 ILE A 31 4.012 -7.213 -7.887 1.00 0.00 C ATOM 0 H ILE A 31 6.303 -7.212 -9.539 1.00 0.00 H new ATOM 0 HA ILE A 31 3.972 -6.520 -11.146 1.00 0.00 H new ATOM 0 HB ILE A 31 5.648 -5.263 -9.035 1.00 0.00 H new ATOM 0 HG12 ILE A 31 3.282 -5.200 -7.910 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.727 -6.180 -9.253 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.011 -3.357 -8.980 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.924 -3.415 -10.507 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.246 -4.004 -10.451 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.177 -7.568 -7.283 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.296 -7.984 -8.603 1.00 0.00 H new ATOM 0 HD13 ILE A 31 4.859 -6.990 -7.239 1.00 0.00 H new ATOM 483 N ILE A 32 6.613 -6.060 -12.576 1.00 0.00 N ATOM 484 CA ILE A 32 7.349 -5.577 -13.726 1.00 0.00 C ATOM 485 C ILE A 32 6.446 -5.295 -14.930 1.00 0.00 C ATOM 486 O ILE A 32 5.293 -5.721 -14.996 1.00 0.00 O ATOM 487 CB ILE A 32 8.515 -6.551 -14.025 1.00 0.00 C ATOM 488 CG1 ILE A 32 9.826 -5.768 -13.896 1.00 0.00 C ATOM 489 CG2 ILE A 32 8.402 -7.294 -15.366 1.00 0.00 C ATOM 490 CD1 ILE A 32 11.074 -6.582 -14.247 1.00 0.00 C ATOM 0 H ILE A 32 7.009 -6.923 -12.203 1.00 0.00 H new ATOM 0 HA ILE A 32 7.780 -4.603 -13.494 1.00 0.00 H new ATOM 0 HB ILE A 32 8.479 -7.358 -13.293 1.00 0.00 H new ATOM 0 HG12 ILE A 32 9.781 -4.894 -14.545 1.00 0.00 H new ATOM 0 HG13 ILE A 32 9.919 -5.401 -12.874 1.00 0.00 H new ATOM 0 HG21 ILE A 32 9.261 -7.953 -15.490 1.00 0.00 H new ATOM 0 HG22 ILE A 32 7.486 -7.885 -15.378 1.00 0.00 H new ATOM 0 HG23 ILE A 32 8.378 -6.571 -16.182 1.00 0.00 H new ATOM 0 HD11 ILE A 32 11.960 -5.958 -14.131 1.00 0.00 H new ATOM 0 HD12 ILE A 32 11.146 -7.442 -13.581 1.00 0.00 H new ATOM 0 HD13 ILE A 32 11.005 -6.926 -15.279 1.00 0.00 H new ATOM 502 N GLY A 33 6.966 -4.529 -15.889 1.00 0.00 N ATOM 503 CA GLY A 33 6.181 -4.078 -17.022 1.00 0.00 C ATOM 504 C GLY A 33 5.300 -2.918 -16.580 1.00 0.00 C ATOM 505 O GLY A 33 5.498 -1.796 -17.031 1.00 0.00 O ATOM 0 H GLY A 33 7.935 -4.210 -15.897 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.837 -3.765 -17.835 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.567 -4.894 -17.404 1.00 0.00 H new ATOM 509 N LEU A 34 4.359 -3.153 -15.662 1.00 0.00 N ATOM 510 CA LEU A 34 3.445 -2.145 -15.188 1.00 0.00 C ATOM 511 C LEU A 34 4.210 -1.075 -14.433 1.00 0.00 C ATOM 512 O LEU A 34 4.032 0.115 -14.676 1.00 0.00 O ATOM 513 CB LEU A 34 2.305 -2.843 -14.424 1.00 0.00 C ATOM 514 CG LEU A 34 2.105 -2.475 -12.947 1.00 0.00 C ATOM 515 CD1 LEU A 34 1.637 -1.028 -12.710 1.00 0.00 C ATOM 516 CD2 LEU A 34 1.053 -3.412 -12.341 1.00 0.00 C ATOM 0 H LEU A 34 4.220 -4.066 -15.229 1.00 0.00 H new ATOM 0 HA LEU A 34 2.960 -1.600 -15.998 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.373 -2.636 -14.950 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.472 -3.919 -14.482 1.00 0.00 H new ATOM 0 HG LEU A 34 3.083 -2.577 -12.477 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.521 -0.854 -11.640 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.377 -0.336 -13.112 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.681 -0.868 -13.209 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.903 -3.160 -11.291 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.112 -3.299 -12.880 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.396 -4.444 -12.421 1.00 0.00 H new ATOM 528 N MET A 35 5.110 -1.514 -13.560 1.00 0.00 N ATOM 529 CA MET A 35 5.945 -0.628 -12.765 1.00 0.00 C ATOM 530 C MET A 35 6.663 0.354 -13.695 1.00 0.00 C ATOM 531 O MET A 35 6.611 1.572 -13.525 1.00 0.00 O ATOM 532 CB MET A 35 6.951 -1.462 -11.954 1.00 0.00 C ATOM 533 CG MET A 35 7.413 -0.758 -10.675 1.00 0.00 C ATOM 534 SD MET A 35 6.122 -0.543 -9.377 1.00 0.00 S ATOM 535 CE MET A 35 5.918 1.272 -9.456 1.00 0.00 C ATOM 0 H MET A 35 5.280 -2.504 -13.384 1.00 0.00 H new ATOM 0 HA MET A 35 5.333 -0.059 -12.066 1.00 0.00 H new ATOM 0 HB2 MET A 35 6.496 -2.418 -11.693 1.00 0.00 H new ATOM 0 HB3 MET A 35 7.819 -1.681 -12.576 1.00 0.00 H new ATOM 0 HG2 MET A 35 8.241 -1.324 -10.249 1.00 0.00 H new ATOM 0 HG3 MET A 35 7.802 0.225 -10.942 1.00 0.00 H new ATOM 0 HE1 MET A 35 5.335 1.610 -8.599 1.00 0.00 H new ATOM 0 HE2 MET A 35 6.898 1.749 -9.439 1.00 0.00 H new ATOM 0 HE3 MET A 35 5.399 1.540 -10.376 1.00 0.00 H new ATOM 545 N VAL A 36 7.294 -0.215 -14.724 1.00 0.00 N ATOM 546 CA VAL A 36 8.015 0.542 -15.728 1.00 0.00 C ATOM 547 C VAL A 36 7.035 1.436 -16.497 1.00 0.00 C ATOM 548 O VAL A 36 7.303 2.610 -16.739 1.00 0.00 O ATOM 549 CB VAL A 36 8.817 -0.393 -16.640 1.00 0.00 C ATOM 550 CG1 VAL A 36 9.781 0.413 -17.521 1.00 0.00 C ATOM 551 CG2 VAL A 36 9.631 -1.423 -15.841 1.00 0.00 C ATOM 0 H VAL A 36 7.314 -1.223 -14.878 1.00 0.00 H new ATOM 0 HA VAL A 36 8.744 1.195 -15.248 1.00 0.00 H new ATOM 0 HB VAL A 36 8.093 -0.924 -17.257 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.342 -0.267 -18.162 1.00 0.00 H new ATOM 0 HG12 VAL A 36 9.214 1.109 -18.139 1.00 0.00 H new ATOM 0 HG13 VAL A 36 10.473 0.970 -16.889 1.00 0.00 H new ATOM 0 HG21 VAL A 36 10.183 -2.064 -16.529 1.00 0.00 H new ATOM 0 HG22 VAL A 36 10.332 -0.904 -15.187 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.956 -2.033 -15.240 1.00 0.00 H new ATOM 561 N GLY A 37 5.880 0.878 -16.857 1.00 0.00 N ATOM 562 CA GLY A 37 4.887 1.490 -17.725 1.00 0.00 C ATOM 563 C GLY A 37 4.227 2.685 -17.053 1.00 0.00 C ATOM 564 O GLY A 37 3.796 3.618 -17.726 1.00 0.00 O ATOM 0 H GLY A 37 5.604 -0.050 -16.537 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.360 1.808 -18.654 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.128 0.753 -17.989 1.00 0.00 H new ATOM 568 N GLY A 38 4.158 2.664 -15.723 1.00 0.00 N ATOM 569 CA GLY A 38 3.752 3.815 -14.949 1.00 0.00 C ATOM 570 C GLY A 38 4.896 4.818 -14.854 1.00 0.00 C ATOM 571 O GLY A 38 4.704 5.998 -15.139 1.00 0.00 O ATOM 0 H GLY A 38 4.384 1.844 -15.160 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.884 4.285 -15.412 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.450 3.502 -13.950 1.00 0.00 H new ATOM 575 N VAL A 39 6.086 4.365 -14.441 1.00 0.00 N ATOM 576 CA VAL A 39 7.142 5.304 -14.053 1.00 0.00 C ATOM 577 C VAL A 39 7.814 5.967 -15.261 1.00 0.00 C ATOM 578 O VAL A 39 8.470 6.995 -15.119 1.00 0.00 O ATOM 579 CB VAL A 39 8.136 4.637 -13.081 1.00 0.00 C ATOM 580 CG1 VAL A 39 9.204 3.824 -13.817 1.00 0.00 C ATOM 581 CG2 VAL A 39 8.818 5.671 -12.177 1.00 0.00 C ATOM 0 H VAL A 39 6.337 3.379 -14.368 1.00 0.00 H new ATOM 0 HA VAL A 39 6.677 6.127 -13.511 1.00 0.00 H new ATOM 0 HB VAL A 39 7.548 3.957 -12.465 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.882 3.373 -13.092 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.725 3.040 -14.403 1.00 0.00 H new ATOM 0 HG13 VAL A 39 9.767 4.480 -14.481 1.00 0.00 H new ATOM 0 HG21 VAL A 39 9.512 5.166 -11.505 1.00 0.00 H new ATOM 0 HG22 VAL A 39 9.364 6.387 -12.791 1.00 0.00 H new ATOM 0 HG23 VAL A 39 8.063 6.196 -11.592 1.00 0.00 H new ATOM 591 N VAL A 40 7.681 5.367 -16.448 1.00 0.00 N ATOM 592 CA VAL A 40 8.247 5.884 -17.681 1.00 0.00 C ATOM 593 C VAL A 40 7.875 7.353 -17.926 1.00 0.00 C ATOM 594 O VAL A 40 8.719 8.117 -18.392 1.00 0.00 O ATOM 595 CB VAL A 40 7.904 4.963 -18.868 1.00 0.00 C ATOM 596 CG1 VAL A 40 6.400 4.891 -19.134 1.00 0.00 C ATOM 597 CG2 VAL A 40 8.627 5.388 -20.150 1.00 0.00 C ATOM 0 H VAL A 40 7.167 4.495 -16.573 1.00 0.00 H new ATOM 0 HA VAL A 40 9.332 5.880 -17.579 1.00 0.00 H new ATOM 0 HB VAL A 40 8.251 3.971 -18.580 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.211 4.230 -19.980 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.892 4.504 -18.250 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.023 5.888 -19.362 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.357 4.712 -20.961 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.335 6.405 -20.412 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.704 5.350 -19.990 1.00 0.00 H new ATOM 607 N ILE A 41 6.635 7.758 -17.621 1.00 0.00 N ATOM 608 CA ILE A 41 6.239 9.157 -17.646 1.00 0.00 C ATOM 609 C ILE A 41 6.287 9.676 -16.208 1.00 0.00 C ATOM 610 O ILE A 41 6.167 8.913 -15.253 1.00 0.00 O ATOM 611 CB ILE A 41 4.834 9.344 -18.243 1.00 0.00 C ATOM 612 CG1 ILE A 41 4.482 8.358 -19.375 1.00 0.00 C ATOM 613 CG2 ILE A 41 4.618 10.774 -18.764 1.00 0.00 C ATOM 614 CD1 ILE A 41 3.693 7.151 -18.855 1.00 0.00 C ATOM 0 H ILE A 41 5.886 7.120 -17.352 1.00 0.00 H new ATOM 0 HA ILE A 41 6.922 9.718 -18.284 1.00 0.00 H new ATOM 0 HB ILE A 41 4.168 9.137 -17.405 1.00 0.00 H new ATOM 0 HG12 ILE A 41 3.897 8.873 -20.137 1.00 0.00 H new ATOM 0 HG13 ILE A 41 5.398 8.014 -19.855 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.613 10.863 -19.177 1.00 0.00 H new ATOM 0 HG22 ILE A 41 4.737 11.482 -17.944 1.00 0.00 H new ATOM 0 HG23 ILE A 41 5.350 10.993 -19.541 1.00 0.00 H new ATOM 0 HD11 ILE A 41 3.465 6.481 -19.684 1.00 0.00 H new ATOM 0 HD12 ILE A 41 4.288 6.620 -18.112 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.764 7.493 -18.399 1.00 0.00 H new ATOM 626 N ALA A 42 6.422 10.990 -16.066 1.00 0.00 N ATOM 627 CA ALA A 42 6.459 11.702 -14.802 1.00 0.00 C ATOM 628 C ALA A 42 6.299 13.198 -15.066 1.00 0.00 C ATOM 629 O ALA A 42 6.800 13.640 -16.125 1.00 0.00 O ATOM 630 CB ALA A 42 7.770 11.410 -14.061 1.00 0.00 C ATOM 631 OXT ALA A 42 5.672 13.868 -14.217 1.00 0.00 O ATOM 0 H ALA A 42 6.512 11.613 -16.869 1.00 0.00 H new ATOM 0 HA ALA A 42 5.639 11.364 -14.168 1.00 0.00 H new ATOM 0 HB1 ALA A 42 7.782 11.952 -13.115 1.00 0.00 H new ATOM 0 HB2 ALA A 42 7.848 10.340 -13.868 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.613 11.730 -14.673 1.00 0.00 H new TER 637 ALA A 42