USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 275 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 13 HIS : no HE2:sc= -1.95! C(o=-2!,f=-3.3!) USER MOD Single : A 14 ASN : amide:sc= -3.97! C(o=-4!,f=-2.8!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -49:sc= 0.0443 USER MOD Single : A 30 THR OG1 : rot 94:sc= 0.165 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -0.709 K(o=-0.71,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 45 N ALA A 5 8.934 5.340 0.779 1.00 0.00 N ATOM 46 CA ALA A 5 9.254 4.198 1.688 1.00 0.00 C ATOM 47 C ALA A 5 8.328 3.013 1.393 1.00 0.00 C ATOM 48 O ALA A 5 8.716 1.866 1.507 1.00 0.00 O ATOM 49 CB ALA A 5 9.068 4.639 3.141 1.00 0.00 C ATOM 0 HA ALA A 5 10.287 3.891 1.524 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.301 3.808 3.806 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.735 5.474 3.356 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.035 4.950 3.297 1.00 0.00 H new ATOM 55 N ILE A 6 7.105 3.276 1.010 1.00 0.00 N ATOM 56 CA ILE A 6 6.165 2.157 0.707 1.00 0.00 C ATOM 57 C ILE A 6 6.596 1.483 -0.591 1.00 0.00 C ATOM 58 O ILE A 6 6.451 0.289 -0.758 1.00 0.00 O ATOM 59 CB ILE A 6 4.731 2.688 0.585 1.00 0.00 C ATOM 60 CG1 ILE A 6 3.770 1.506 0.395 1.00 0.00 C ATOM 61 CG2 ILE A 6 4.618 3.647 -0.610 1.00 0.00 C ATOM 62 CD1 ILE A 6 2.326 2.008 0.435 1.00 0.00 C ATOM 0 H ILE A 6 6.719 4.213 0.895 1.00 0.00 H new ATOM 0 HA ILE A 6 6.190 1.429 1.518 1.00 0.00 H new ATOM 0 HB ILE A 6 4.471 3.232 1.493 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.968 1.013 -0.557 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.930 0.765 1.178 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.595 4.016 -0.685 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.298 4.487 -0.468 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.881 3.119 -1.527 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.645 1.168 0.300 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.132 2.481 1.397 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.171 2.733 -0.364 1.00 0.00 H new ATOM 74 N ARG A 7 7.153 2.233 -1.510 1.00 0.00 N ATOM 75 CA ARG A 7 7.620 1.614 -2.785 1.00 0.00 C ATOM 76 C ARG A 7 8.581 0.481 -2.427 1.00 0.00 C ATOM 77 O ARG A 7 8.623 -0.551 -3.066 1.00 0.00 O ATOM 78 CB ARG A 7 8.343 2.661 -3.638 1.00 0.00 C ATOM 79 CG ARG A 7 8.689 2.059 -5.002 1.00 0.00 C ATOM 80 CD ARG A 7 9.333 3.131 -5.884 1.00 0.00 C ATOM 81 NE ARG A 7 10.548 3.669 -5.201 1.00 0.00 N ATOM 82 CZ ARG A 7 11.417 4.390 -5.863 1.00 0.00 C ATOM 83 NH1 ARG A 7 11.227 4.648 -7.130 1.00 0.00 N ATOM 84 NH2 ARG A 7 12.476 4.852 -5.257 1.00 0.00 N ATOM 0 H ARG A 7 7.303 3.239 -1.432 1.00 0.00 H new ATOM 0 HA ARG A 7 6.774 1.231 -3.356 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.711 3.540 -3.766 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.251 2.992 -3.134 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.371 1.217 -4.878 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.789 1.672 -5.480 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.603 2.708 -6.852 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.623 3.936 -6.075 1.00 0.00 H new ATOM 0 HE ARG A 7 10.701 3.473 -4.212 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.400 4.287 -7.605 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.906 5.210 -7.643 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.626 4.651 -4.268 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.154 5.414 -5.772 1.00 0.00 H new ATOM 98 N ARG A 8 9.335 0.672 -1.379 1.00 0.00 N ATOM 99 CA ARG A 8 10.281 -0.387 -0.931 1.00 0.00 C ATOM 100 C ARG A 8 9.475 -1.601 -0.450 1.00 0.00 C ATOM 101 O ARG A 8 9.592 -2.678 -0.987 1.00 0.00 O ATOM 102 CB ARG A 8 11.145 0.145 0.216 1.00 0.00 C ATOM 103 CG ARG A 8 12.221 -0.885 0.569 1.00 0.00 C ATOM 104 CD ARG A 8 13.150 -0.309 1.638 1.00 0.00 C ATOM 105 NE ARG A 8 12.362 -0.021 2.875 1.00 0.00 N ATOM 106 CZ ARG A 8 12.971 0.213 4.009 1.00 0.00 C ATOM 107 NH1 ARG A 8 14.275 0.201 4.070 1.00 0.00 N ATOM 108 NH2 ARG A 8 12.273 0.461 5.084 1.00 0.00 N ATOM 0 H ARG A 8 9.336 1.520 -0.812 1.00 0.00 H new ATOM 0 HA ARG A 8 10.929 -0.678 -1.758 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.610 1.087 -0.073 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.524 0.350 1.088 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.756 -1.802 0.932 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.793 -1.148 -0.321 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.950 -1.015 1.859 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.622 0.603 1.273 1.00 0.00 H new ATOM 0 HE ARG A 8 11.343 -0.007 2.835 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.823 0.009 3.231 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.746 0.384 4.956 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.254 0.472 5.039 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.747 0.644 5.969 1.00 0.00 H new ATOM 122 N LEU A 9 8.654 -1.433 0.561 1.00 0.00 N ATOM 123 CA LEU A 9 7.834 -2.575 1.080 1.00 0.00 C ATOM 124 C LEU A 9 7.090 -3.254 -0.087 1.00 0.00 C ATOM 125 O LEU A 9 7.163 -4.454 -0.264 1.00 0.00 O ATOM 126 CB LEU A 9 6.816 -2.017 2.132 1.00 0.00 C ATOM 127 CG LEU A 9 6.626 -2.997 3.331 1.00 0.00 C ATOM 128 CD1 LEU A 9 7.690 -2.763 4.418 1.00 0.00 C ATOM 129 CD2 LEU A 9 5.221 -2.838 3.954 1.00 0.00 C ATOM 0 H LEU A 9 8.516 -0.549 1.051 1.00 0.00 H new ATOM 0 HA LEU A 9 8.476 -3.318 1.553 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.167 -1.054 2.502 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.854 -1.842 1.650 1.00 0.00 H new ATOM 0 HG LEU A 9 6.736 -4.009 2.940 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.530 -3.461 5.240 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.682 -2.920 3.996 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.612 -1.741 4.790 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.112 -3.531 4.788 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.096 -1.816 4.313 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.463 -3.054 3.201 1.00 0.00 H new ATOM 141 N LEU A 10 6.374 -2.496 -0.880 1.00 0.00 N ATOM 142 CA LEU A 10 5.627 -3.102 -2.029 1.00 0.00 C ATOM 143 C LEU A 10 6.586 -3.979 -2.848 1.00 0.00 C ATOM 144 O LEU A 10 6.343 -5.148 -3.069 1.00 0.00 O ATOM 145 CB LEU A 10 5.048 -1.965 -2.908 1.00 0.00 C ATOM 146 CG LEU A 10 3.812 -2.438 -3.705 1.00 0.00 C ATOM 147 CD1 LEU A 10 3.191 -1.234 -4.426 1.00 0.00 C ATOM 148 CD2 LEU A 10 4.207 -3.512 -4.737 1.00 0.00 C ATOM 0 H LEU A 10 6.274 -1.486 -0.783 1.00 0.00 H new ATOM 0 HA LEU A 10 4.808 -3.722 -1.664 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.773 -1.120 -2.277 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.814 -1.612 -3.598 1.00 0.00 H new ATOM 0 HG LEU A 10 3.090 -2.874 -3.014 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.318 -1.559 -4.991 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.891 -0.486 -3.692 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.923 -0.801 -5.107 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.322 -3.831 -5.287 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.937 -3.097 -5.433 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.643 -4.368 -4.222 1.00 0.00 H new ATOM 160 N ALA A 11 7.677 -3.419 -3.291 1.00 0.00 N ATOM 161 CA ALA A 11 8.651 -4.214 -4.090 1.00 0.00 C ATOM 162 C ALA A 11 9.348 -5.234 -3.192 1.00 0.00 C ATOM 163 O ALA A 11 9.829 -6.248 -3.659 1.00 0.00 O ATOM 164 CB ALA A 11 9.691 -3.278 -4.707 1.00 0.00 C ATOM 0 H ALA A 11 7.936 -2.445 -3.134 1.00 0.00 H new ATOM 0 HA ALA A 11 8.120 -4.740 -4.883 1.00 0.00 H new ATOM 0 HB1 ALA A 11 10.403 -3.860 -5.291 1.00 0.00 H new ATOM 0 HB2 ALA A 11 9.193 -2.557 -5.356 1.00 0.00 H new ATOM 0 HB3 ALA A 11 10.219 -2.748 -3.914 1.00 0.00 H new ATOM 170 N GLU A 12 9.405 -4.989 -1.909 1.00 0.00 N ATOM 171 CA GLU A 12 10.071 -5.969 -1.012 1.00 0.00 C ATOM 172 C GLU A 12 9.283 -7.286 -1.079 1.00 0.00 C ATOM 173 O GLU A 12 9.753 -8.274 -1.608 1.00 0.00 O ATOM 174 CB GLU A 12 10.093 -5.456 0.438 1.00 0.00 C ATOM 175 CG GLU A 12 11.041 -6.331 1.283 1.00 0.00 C ATOM 176 CD GLU A 12 12.497 -6.039 0.904 1.00 0.00 C ATOM 177 OE1 GLU A 12 12.856 -4.873 0.864 1.00 0.00 O ATOM 178 OE2 GLU A 12 13.227 -6.986 0.658 1.00 0.00 O ATOM 0 H GLU A 12 9.023 -4.162 -1.451 1.00 0.00 H new ATOM 0 HA GLU A 12 11.102 -6.117 -1.334 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.423 -4.417 0.462 1.00 0.00 H new ATOM 0 HB3 GLU A 12 9.088 -5.481 0.858 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.885 -6.132 2.343 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.818 -7.386 1.120 1.00 0.00 H new ATOM 185 N HIS A 13 8.082 -7.308 -0.536 1.00 0.00 N ATOM 186 CA HIS A 13 7.272 -8.562 -0.564 1.00 0.00 C ATOM 187 C HIS A 13 6.802 -8.901 -2.001 1.00 0.00 C ATOM 188 O HIS A 13 6.723 -10.056 -2.358 1.00 0.00 O ATOM 189 CB HIS A 13 6.049 -8.378 0.338 1.00 0.00 C ATOM 190 CG HIS A 13 6.438 -7.700 1.621 1.00 0.00 C ATOM 191 ND1 HIS A 13 7.123 -8.346 2.642 1.00 0.00 N ATOM 192 CD2 HIS A 13 6.215 -6.428 2.070 1.00 0.00 C ATOM 193 CE1 HIS A 13 7.276 -7.457 3.645 1.00 0.00 C ATOM 194 NE2 HIS A 13 6.740 -6.283 3.346 1.00 0.00 N ATOM 0 H HIS A 13 7.636 -6.513 -0.079 1.00 0.00 H new ATOM 0 HA HIS A 13 7.893 -9.385 -0.210 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.294 -7.785 -0.179 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.600 -9.347 0.554 1.00 0.00 H new ATOM 0 HD1 HIS A 13 7.449 -9.312 2.635 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.707 -5.653 1.515 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.775 -7.676 4.578 1.00 0.00 H new ATOM 202 N ASN A 14 6.479 -7.904 -2.811 1.00 0.00 N ATOM 203 CA ASN A 14 5.999 -8.132 -4.223 1.00 0.00 C ATOM 204 C ASN A 14 4.486 -8.447 -4.240 1.00 0.00 C ATOM 205 O ASN A 14 4.084 -9.572 -4.462 1.00 0.00 O ATOM 206 CB ASN A 14 6.789 -9.270 -4.916 1.00 0.00 C ATOM 207 CG ASN A 14 8.264 -9.196 -4.515 1.00 0.00 C ATOM 208 OD1 ASN A 14 8.732 -9.990 -3.723 1.00 0.00 O ATOM 209 ND2 ASN A 14 9.023 -8.269 -5.033 1.00 0.00 N ATOM 0 H ASN A 14 6.530 -6.921 -2.543 1.00 0.00 H new ATOM 0 HA ASN A 14 6.175 -7.212 -4.781 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.374 -10.238 -4.633 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.692 -9.185 -5.998 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.008 -8.212 -4.773 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.632 -7.602 -5.698 1.00 0.00 H new ATOM 216 N LEU A 15 3.647 -7.446 -4.030 1.00 0.00 N ATOM 217 CA LEU A 15 2.151 -7.644 -4.054 1.00 0.00 C ATOM 218 C LEU A 15 1.603 -6.947 -5.307 1.00 0.00 C ATOM 219 O LEU A 15 1.955 -5.823 -5.607 1.00 0.00 O ATOM 220 CB LEU A 15 1.525 -6.998 -2.778 1.00 0.00 C ATOM 221 CG LEU A 15 1.246 -8.044 -1.651 1.00 0.00 C ATOM 222 CD1 LEU A 15 -0.086 -8.771 -1.912 1.00 0.00 C ATOM 223 CD2 LEU A 15 2.397 -9.078 -1.529 1.00 0.00 C ATOM 0 H LEU A 15 3.941 -6.488 -3.841 1.00 0.00 H new ATOM 0 HA LEU A 15 1.903 -8.705 -4.072 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.197 -6.229 -2.397 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.593 -6.501 -3.047 1.00 0.00 H new ATOM 0 HG LEU A 15 1.182 -7.500 -0.709 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.266 -9.496 -1.119 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.899 -8.045 -1.932 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.037 -9.287 -2.871 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.166 -9.788 -0.735 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.508 -9.612 -2.473 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.327 -8.561 -1.294 1.00 0.00 H new ATOM 235 N ASP A 16 0.734 -7.597 -6.030 1.00 0.00 N ATOM 236 CA ASP A 16 0.155 -6.964 -7.249 1.00 0.00 C ATOM 237 C ASP A 16 -0.849 -5.895 -6.821 1.00 0.00 C ATOM 238 O ASP A 16 -1.984 -6.196 -6.506 1.00 0.00 O ATOM 239 CB ASP A 16 -0.557 -8.027 -8.087 1.00 0.00 C ATOM 240 CG ASP A 16 0.430 -9.137 -8.453 1.00 0.00 C ATOM 241 OD1 ASP A 16 1.172 -9.554 -7.579 1.00 0.00 O ATOM 242 OD2 ASP A 16 0.427 -9.549 -9.601 1.00 0.00 O ATOM 0 H ASP A 16 0.399 -8.539 -5.830 1.00 0.00 H new ATOM 0 HA ASP A 16 0.948 -6.510 -7.843 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.397 -8.442 -7.529 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.966 -7.577 -8.992 1.00 0.00 H new ATOM 247 N ALA A 17 -0.437 -4.648 -6.794 1.00 0.00 N ATOM 248 CA ALA A 17 -1.361 -3.541 -6.374 1.00 0.00 C ATOM 249 C ALA A 17 -2.750 -3.713 -7.014 1.00 0.00 C ATOM 250 O ALA A 17 -3.726 -3.159 -6.551 1.00 0.00 O ATOM 251 CB ALA A 17 -0.769 -2.199 -6.812 1.00 0.00 C ATOM 0 H ALA A 17 0.504 -4.347 -7.046 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.471 -3.572 -5.290 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.436 -1.391 -6.510 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.205 -2.060 -6.343 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.654 -2.188 -7.896 1.00 0.00 H new ATOM 257 N SER A 18 -2.845 -4.481 -8.072 1.00 0.00 N ATOM 258 CA SER A 18 -4.165 -4.695 -8.740 1.00 0.00 C ATOM 259 C SER A 18 -4.930 -5.810 -8.023 1.00 0.00 C ATOM 260 O SER A 18 -5.638 -6.579 -8.643 1.00 0.00 O ATOM 261 CB SER A 18 -3.931 -5.099 -10.196 1.00 0.00 C ATOM 262 OG SER A 18 -3.222 -4.065 -10.863 1.00 0.00 O ATOM 0 H SER A 18 -2.061 -4.971 -8.503 1.00 0.00 H new ATOM 0 HA SER A 18 -4.746 -3.774 -8.700 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.366 -6.030 -10.241 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.884 -5.281 -10.693 1.00 0.00 H new ATOM 0 HG SER A 18 -3.069 -4.322 -11.796 1.00 0.00 H new ATOM 268 N ALA A 19 -4.792 -5.906 -6.717 1.00 0.00 N ATOM 269 CA ALA A 19 -5.513 -6.975 -5.942 1.00 0.00 C ATOM 270 C ALA A 19 -6.021 -6.397 -4.625 1.00 0.00 C ATOM 271 O ALA A 19 -6.637 -7.078 -3.831 1.00 0.00 O ATOM 272 CB ALA A 19 -4.556 -8.135 -5.656 1.00 0.00 C ATOM 0 H ALA A 19 -4.209 -5.288 -6.153 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.357 -7.338 -6.528 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.080 -8.909 -5.094 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.196 -8.550 -6.597 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.710 -7.773 -5.072 1.00 0.00 H new ATOM 278 N ILE A 20 -5.778 -5.133 -4.414 1.00 0.00 N ATOM 279 CA ILE A 20 -6.239 -4.429 -3.165 1.00 0.00 C ATOM 280 C ILE A 20 -7.200 -3.307 -3.578 1.00 0.00 C ATOM 281 O ILE A 20 -7.276 -2.952 -4.737 1.00 0.00 O ATOM 282 CB ILE A 20 -5.020 -3.835 -2.429 1.00 0.00 C ATOM 283 CG1 ILE A 20 -3.982 -4.946 -2.129 1.00 0.00 C ATOM 284 CG2 ILE A 20 -5.463 -3.169 -1.118 1.00 0.00 C ATOM 285 CD1 ILE A 20 -4.608 -6.113 -1.345 1.00 0.00 C ATOM 0 H ILE A 20 -5.267 -4.537 -5.066 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.744 -5.127 -2.497 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.560 -3.083 -3.070 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.566 -5.318 -3.065 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.154 -4.526 -1.557 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.593 -2.754 -0.609 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.171 -2.370 -1.337 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.940 -3.910 -0.476 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.849 -6.872 -1.154 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.000 -5.745 -0.397 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.419 -6.550 -1.928 1.00 0.00 H new ATOM 297 N LYS A 21 -7.941 -2.752 -2.639 1.00 0.00 N ATOM 298 CA LYS A 21 -8.920 -1.651 -2.955 1.00 0.00 C ATOM 299 C LYS A 21 -8.554 -0.410 -2.137 1.00 0.00 C ATOM 300 O LYS A 21 -8.827 -0.329 -0.956 1.00 0.00 O ATOM 301 CB LYS A 21 -10.333 -2.129 -2.577 1.00 0.00 C ATOM 302 CG LYS A 21 -11.383 -1.013 -2.763 1.00 0.00 C ATOM 303 CD LYS A 21 -11.372 -0.481 -4.217 1.00 0.00 C ATOM 304 CE LYS A 21 -12.690 0.238 -4.526 1.00 0.00 C ATOM 305 NZ LYS A 21 -12.669 0.729 -5.933 1.00 0.00 N ATOM 0 H LYS A 21 -7.909 -3.019 -1.655 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.888 -1.404 -4.016 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.603 -2.988 -3.191 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.338 -2.464 -1.540 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.374 -1.396 -2.519 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.178 -0.196 -2.071 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.535 0.203 -4.356 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.228 -1.307 -4.913 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.530 -0.441 -4.379 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.831 1.073 -3.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.563 1.217 -6.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.876 1.390 -6.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.554 -0.077 -6.580 1.00 0.00 H new ATOM 319 N GLY A 22 -7.929 0.554 -2.756 1.00 0.00 N ATOM 320 CA GLY A 22 -7.537 1.789 -2.015 1.00 0.00 C ATOM 321 C GLY A 22 -8.748 2.419 -1.360 1.00 0.00 C ATOM 322 O GLY A 22 -9.642 2.923 -2.011 1.00 0.00 O ATOM 0 H GLY A 22 -7.672 0.541 -3.743 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.792 1.545 -1.258 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.075 2.500 -2.700 1.00 0.00 H new ATOM 326 N THR A 23 -8.780 2.381 -0.062 1.00 0.00 N ATOM 327 CA THR A 23 -9.917 2.958 0.690 1.00 0.00 C ATOM 328 C THR A 23 -9.673 4.455 0.950 1.00 0.00 C ATOM 329 O THR A 23 -10.217 5.032 1.869 1.00 0.00 O ATOM 330 CB THR A 23 -10.033 2.164 1.998 1.00 0.00 C ATOM 331 OG1 THR A 23 -11.324 2.353 2.558 1.00 0.00 O ATOM 332 CG2 THR A 23 -8.958 2.592 3.015 1.00 0.00 C ATOM 0 H THR A 23 -8.051 1.966 0.519 1.00 0.00 H new ATOM 0 HA THR A 23 -10.848 2.886 0.128 1.00 0.00 H new ATOM 0 HB THR A 23 -9.879 1.110 1.768 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.533 3.310 2.582 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.070 2.009 3.929 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.968 2.418 2.593 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.074 3.651 3.243 1.00 0.00 H new ATOM 340 N GLY A 24 -8.858 5.089 0.140 1.00 0.00 N ATOM 341 CA GLY A 24 -8.577 6.541 0.335 1.00 0.00 C ATOM 342 C GLY A 24 -9.732 7.363 -0.257 1.00 0.00 C ATOM 343 O GLY A 24 -10.741 7.584 0.383 1.00 0.00 O ATOM 0 H GLY A 24 -8.376 4.659 -0.649 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.464 6.762 1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.638 6.810 -0.149 1.00 0.00 H new ATOM 347 N VAL A 25 -9.606 7.780 -1.495 1.00 0.00 N ATOM 348 CA VAL A 25 -10.717 8.554 -2.173 1.00 0.00 C ATOM 349 C VAL A 25 -10.702 8.192 -3.666 1.00 0.00 C ATOM 350 O VAL A 25 -9.648 7.969 -4.229 1.00 0.00 O ATOM 351 CB VAL A 25 -10.542 10.089 -2.022 1.00 0.00 C ATOM 352 CG1 VAL A 25 -10.834 10.531 -0.579 1.00 0.00 C ATOM 353 CG2 VAL A 25 -9.118 10.520 -2.416 1.00 0.00 C ATOM 0 H VAL A 25 -8.781 7.621 -2.074 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.663 8.287 -1.702 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.254 10.571 -2.692 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.705 11.610 -0.496 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.859 10.267 -0.318 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.145 10.030 0.101 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.020 11.600 -2.302 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.395 10.020 -1.772 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.929 10.246 -3.454 1.00 0.00 H new ATOM 363 N GLY A 26 -11.845 8.114 -4.324 1.00 0.00 N ATOM 364 CA GLY A 26 -11.837 7.748 -5.774 1.00 0.00 C ATOM 365 C GLY A 26 -11.005 6.474 -5.969 1.00 0.00 C ATOM 366 O GLY A 26 -10.588 6.150 -7.063 1.00 0.00 O ATOM 0 H GLY A 26 -12.766 8.286 -3.921 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -12.856 7.589 -6.127 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.419 8.563 -6.365 1.00 0.00 H new ATOM 370 N GLY A 27 -10.752 5.754 -4.899 1.00 0.00 N ATOM 371 CA GLY A 27 -9.938 4.506 -4.995 1.00 0.00 C ATOM 372 C GLY A 27 -8.446 4.854 -4.925 1.00 0.00 C ATOM 373 O GLY A 27 -7.628 4.238 -5.581 1.00 0.00 O ATOM 0 H GLY A 27 -11.078 5.982 -3.960 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.201 3.826 -4.185 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -10.157 3.989 -5.929 1.00 0.00 H new ATOM 377 N ARG A 28 -8.077 5.828 -4.126 1.00 0.00 N ATOM 378 CA ARG A 28 -6.635 6.202 -4.006 1.00 0.00 C ATOM 379 C ARG A 28 -5.963 5.211 -3.058 1.00 0.00 C ATOM 380 O ARG A 28 -6.505 4.856 -2.030 1.00 0.00 O ATOM 381 CB ARG A 28 -6.530 7.627 -3.441 1.00 0.00 C ATOM 382 CG ARG A 28 -5.057 8.073 -3.329 1.00 0.00 C ATOM 383 CD ARG A 28 -4.370 8.092 -4.715 1.00 0.00 C ATOM 384 NE ARG A 28 -3.780 6.748 -4.990 1.00 0.00 N ATOM 385 CZ ARG A 28 -3.405 6.423 -6.202 1.00 0.00 C ATOM 386 NH1 ARG A 28 -3.550 7.271 -7.184 1.00 0.00 N ATOM 387 NH2 ARG A 28 -2.885 5.249 -6.429 1.00 0.00 N ATOM 0 H ARG A 28 -8.715 6.379 -3.552 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.146 6.172 -4.980 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.074 8.318 -4.085 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.001 7.668 -2.459 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.008 9.066 -2.883 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.520 7.398 -2.663 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.093 8.350 -5.489 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.592 8.855 -4.738 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.668 6.078 -4.229 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.956 8.190 -7.008 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.257 7.015 -8.127 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.771 4.585 -5.663 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.593 4.995 -7.372 1.00 0.00 H new ATOM 401 N LEU A 29 -4.789 4.750 -3.394 1.00 0.00 N ATOM 402 CA LEU A 29 -4.094 3.770 -2.511 1.00 0.00 C ATOM 403 C LEU A 29 -3.581 4.491 -1.261 1.00 0.00 C ATOM 404 O LEU A 29 -3.324 5.678 -1.277 1.00 0.00 O ATOM 405 CB LEU A 29 -2.935 3.145 -3.297 1.00 0.00 C ATOM 406 CG LEU A 29 -2.144 2.136 -2.442 1.00 0.00 C ATOM 407 CD1 LEU A 29 -3.049 0.962 -2.002 1.00 0.00 C ATOM 408 CD2 LEU A 29 -0.974 1.603 -3.283 1.00 0.00 C ATOM 0 H LEU A 29 -4.282 5.009 -4.240 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.777 2.982 -2.195 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.325 2.644 -4.183 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.265 3.932 -3.644 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.774 2.632 -1.544 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.470 0.262 -1.400 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.882 1.346 -1.412 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.434 0.450 -2.883 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.400 0.886 -2.695 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.362 1.113 -4.176 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.329 2.432 -3.575 1.00 0.00 H new ATOM 420 N THR A 30 -3.436 3.777 -0.171 1.00 0.00 N ATOM 421 CA THR A 30 -2.952 4.395 1.101 1.00 0.00 C ATOM 422 C THR A 30 -2.154 3.339 1.885 1.00 0.00 C ATOM 423 O THR A 30 -2.404 2.156 1.782 1.00 0.00 O ATOM 424 CB THR A 30 -4.170 4.882 1.914 1.00 0.00 C ATOM 425 OG1 THR A 30 -5.218 3.932 1.791 1.00 0.00 O ATOM 426 CG2 THR A 30 -4.666 6.228 1.372 1.00 0.00 C ATOM 0 H THR A 30 -3.636 2.779 -0.109 1.00 0.00 H new ATOM 0 HA THR A 30 -2.305 5.249 0.899 1.00 0.00 H new ATOM 0 HB THR A 30 -3.876 4.997 2.957 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.178 3.302 2.541 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.525 6.560 1.954 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.868 6.967 1.448 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.957 6.115 0.328 1.00 0.00 H new ATOM 434 N ARG A 31 -1.175 3.764 2.641 1.00 0.00 N ATOM 435 CA ARG A 31 -0.331 2.795 3.407 1.00 0.00 C ATOM 436 C ARG A 31 -1.143 2.118 4.525 1.00 0.00 C ATOM 437 O ARG A 31 -0.753 1.099 5.059 1.00 0.00 O ATOM 438 CB ARG A 31 0.851 3.551 4.027 1.00 0.00 C ATOM 439 CG ARG A 31 1.840 2.557 4.650 1.00 0.00 C ATOM 440 CD ARG A 31 3.100 3.301 5.097 1.00 0.00 C ATOM 441 NE ARG A 31 3.742 3.943 3.911 1.00 0.00 N ATOM 442 CZ ARG A 31 4.668 4.854 4.069 1.00 0.00 C ATOM 443 NH1 ARG A 31 5.039 5.213 5.269 1.00 0.00 N ATOM 444 NH2 ARG A 31 5.222 5.407 3.025 1.00 0.00 N ATOM 0 H ARG A 31 -0.922 4.745 2.762 1.00 0.00 H new ATOM 0 HA ARG A 31 0.023 2.022 2.725 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.353 4.147 3.264 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.492 4.244 4.787 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.380 2.056 5.501 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.099 1.784 3.927 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.846 4.056 5.840 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.796 2.609 5.571 1.00 0.00 H new ATOM 0 HE ARG A 31 3.456 3.669 2.971 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.607 4.783 6.087 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.761 5.923 5.388 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.933 5.129 2.087 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.944 6.117 3.147 1.00 0.00 H new ATOM 458 N GLU A 32 -2.251 2.692 4.904 1.00 0.00 N ATOM 459 CA GLU A 32 -3.067 2.107 6.013 1.00 0.00 C ATOM 460 C GLU A 32 -3.665 0.741 5.633 1.00 0.00 C ATOM 461 O GLU A 32 -3.963 -0.058 6.499 1.00 0.00 O ATOM 462 CB GLU A 32 -4.207 3.074 6.364 1.00 0.00 C ATOM 463 CG GLU A 32 -3.636 4.379 6.939 1.00 0.00 C ATOM 464 CD GLU A 32 -2.919 5.166 5.839 1.00 0.00 C ATOM 465 OE1 GLU A 32 -3.579 5.934 5.161 1.00 0.00 O ATOM 466 OE2 GLU A 32 -1.720 4.987 5.696 1.00 0.00 O ATOM 0 H GLU A 32 -2.631 3.545 4.493 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.408 1.957 6.868 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.799 3.288 5.474 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.877 2.611 7.089 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.439 4.981 7.364 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.942 4.156 7.749 1.00 0.00 H new ATOM 473 N ASP A 33 -3.859 0.459 4.364 1.00 0.00 N ATOM 474 CA ASP A 33 -4.458 -0.863 3.960 1.00 0.00 C ATOM 475 C ASP A 33 -3.336 -1.850 3.632 1.00 0.00 C ATOM 476 O ASP A 33 -3.214 -2.875 4.275 1.00 0.00 O ATOM 477 CB ASP A 33 -5.332 -0.663 2.719 1.00 0.00 C ATOM 478 CG ASP A 33 -6.396 0.397 3.007 1.00 0.00 C ATOM 479 OD1 ASP A 33 -6.024 1.489 3.402 1.00 0.00 O ATOM 480 OD2 ASP A 33 -7.565 0.097 2.827 1.00 0.00 O ATOM 0 H ASP A 33 -3.630 1.083 3.590 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.063 -1.255 4.778 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.716 -0.355 1.874 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.807 -1.604 2.441 1.00 0.00 H new ATOM 485 N VAL A 34 -2.513 -1.557 2.635 1.00 0.00 N ATOM 486 CA VAL A 34 -1.388 -2.479 2.266 1.00 0.00 C ATOM 487 C VAL A 34 -0.718 -3.030 3.534 1.00 0.00 C ATOM 488 O VAL A 34 -0.319 -4.178 3.596 1.00 0.00 O ATOM 489 CB VAL A 34 -0.358 -1.696 1.443 1.00 0.00 C ATOM 490 CG1 VAL A 34 0.666 -2.663 0.843 1.00 0.00 C ATOM 491 CG2 VAL A 34 -1.075 -0.942 0.316 1.00 0.00 C ATOM 0 H VAL A 34 -2.579 -0.714 2.064 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.778 -3.314 1.684 1.00 0.00 H new ATOM 0 HB VAL A 34 0.156 -0.984 2.088 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.396 -2.103 0.259 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.175 -3.197 1.645 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.156 -3.378 0.197 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.345 -0.384 -0.271 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.590 -1.655 -0.328 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.800 -0.250 0.745 1.00 0.00 H new ATOM 501 N GLU A 35 -0.612 -2.216 4.555 1.00 0.00 N ATOM 502 CA GLU A 35 0.006 -2.679 5.829 1.00 0.00 C ATOM 503 C GLU A 35 -1.042 -3.495 6.616 1.00 0.00 C ATOM 504 O GLU A 35 -0.745 -4.579 7.077 1.00 0.00 O ATOM 505 CB GLU A 35 0.473 -1.450 6.643 1.00 0.00 C ATOM 506 CG GLU A 35 1.636 -1.832 7.572 1.00 0.00 C ATOM 507 CD GLU A 35 1.988 -0.644 8.469 1.00 0.00 C ATOM 508 OE1 GLU A 35 2.615 0.280 7.976 1.00 0.00 O ATOM 509 OE2 GLU A 35 1.625 -0.677 9.633 1.00 0.00 O ATOM 0 H GLU A 35 -0.929 -1.247 4.558 1.00 0.00 H new ATOM 0 HA GLU A 35 0.872 -3.310 5.631 1.00 0.00 H new ATOM 0 HB2 GLU A 35 0.786 -0.655 5.966 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.357 -1.059 7.231 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.360 -2.692 8.182 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.505 -2.125 6.982 1.00 0.00 H new ATOM 516 N LYS A 36 -2.275 -3.000 6.770 1.00 0.00 N ATOM 517 CA LYS A 36 -3.315 -3.789 7.517 1.00 0.00 C ATOM 518 C LYS A 36 -3.292 -5.248 7.042 1.00 0.00 C ATOM 519 O LYS A 36 -3.444 -6.170 7.818 1.00 0.00 O ATOM 520 CB LYS A 36 -4.699 -3.188 7.255 1.00 0.00 C ATOM 521 CG LYS A 36 -5.740 -3.893 8.127 1.00 0.00 C ATOM 522 CD LYS A 36 -7.092 -3.194 7.977 1.00 0.00 C ATOM 523 CE LYS A 36 -8.143 -3.928 8.812 1.00 0.00 C ATOM 524 NZ LYS A 36 -9.477 -3.298 8.600 1.00 0.00 N ATOM 0 H LYS A 36 -2.589 -2.098 6.412 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.099 -3.752 8.585 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.690 -2.120 7.474 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.959 -3.295 6.202 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.826 -4.940 7.835 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.425 -3.878 9.170 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.015 -2.156 8.301 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.391 -3.179 6.929 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.177 -4.980 8.529 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.875 -3.890 9.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.191 -3.797 9.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.440 -2.300 8.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.732 -3.356 7.594 1.00 0.00 H new ATOM 538 N HIS A 37 -3.054 -5.456 5.775 1.00 0.00 N ATOM 539 CA HIS A 37 -2.962 -6.839 5.245 1.00 0.00 C ATOM 540 C HIS A 37 -1.738 -7.472 5.897 1.00 0.00 C ATOM 541 O HIS A 37 -1.846 -8.328 6.753 1.00 0.00 O ATOM 542 CB HIS A 37 -2.781 -6.781 3.724 1.00 0.00 C ATOM 543 CG HIS A 37 -2.762 -8.170 3.149 1.00 0.00 C ATOM 544 ND1 HIS A 37 -2.809 -9.303 3.946 1.00 0.00 N ATOM 545 CD2 HIS A 37 -2.699 -8.624 1.853 1.00 0.00 C ATOM 546 CE1 HIS A 37 -2.775 -10.373 3.129 1.00 0.00 C ATOM 547 NE2 HIS A 37 -2.707 -10.016 1.844 1.00 0.00 N ATOM 0 H HIS A 37 -2.919 -4.719 5.083 1.00 0.00 H new ATOM 0 HA HIS A 37 -3.859 -7.418 5.462 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.591 -6.205 3.276 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -1.852 -6.266 3.481 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -2.651 -7.996 0.975 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.800 -11.397 3.472 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -2.669 -10.631 1.031 1.00 0.00 H new ATOM 555 N LEU A 38 -0.572 -7.025 5.522 1.00 0.00 N ATOM 556 CA LEU A 38 0.668 -7.570 6.156 1.00 0.00 C ATOM 557 C LEU A 38 0.623 -7.230 7.668 1.00 0.00 C ATOM 558 O LEU A 38 -0.134 -7.835 8.402 1.00 0.00 O ATOM 559 CB LEU A 38 1.905 -6.918 5.519 1.00 0.00 C ATOM 560 CG LEU A 38 2.097 -7.406 4.055 1.00 0.00 C ATOM 561 CD1 LEU A 38 2.908 -6.371 3.263 1.00 0.00 C ATOM 562 CD2 LEU A 38 2.855 -8.745 4.027 1.00 0.00 C ATOM 0 H LEU A 38 -0.421 -6.311 4.809 1.00 0.00 H new ATOM 0 HA LEU A 38 0.725 -8.649 6.010 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.798 -5.833 5.534 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.791 -7.159 6.106 1.00 0.00 H new ATOM 0 HG LEU A 38 1.111 -7.536 3.608 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.039 -6.718 2.238 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.377 -5.419 3.258 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.884 -6.240 3.729 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.980 -9.071 2.994 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.834 -8.618 4.489 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.288 -9.495 4.578 1.00 0.00 H new ATOM 574 N ALA A 39 1.403 -6.260 8.161 1.00 0.00 N ATOM 575 CA ALA A 39 1.336 -5.925 9.616 1.00 0.00 C ATOM 576 C ALA A 39 1.457 -7.199 10.461 1.00 0.00 C ATOM 577 O ALA A 39 0.550 -7.565 11.182 1.00 0.00 O ATOM 578 CB ALA A 39 0.002 -5.229 9.914 1.00 0.00 C ATOM 0 H ALA A 39 2.064 -5.707 7.615 1.00 0.00 H new ATOM 0 HA ALA A 39 2.162 -5.260 9.869 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.051 -4.983 10.975 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.071 -4.315 9.325 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.821 -5.894 9.654 1.00 0.00 H new