USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 261 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 17 CYS SG : rot -77:sc= -0.0984! USER MOD Set 1.2: A 34 CYS SG : rot -131:sc= 0.446! USER MOD Set 2.1: A 15 ASN : amide:sc= 0.435 X(o=0.7,f=0.56) USER MOD Set 2.2: A 16 ASN : amide:sc= 0.261 X(o=0.7,f=0.56) USER MOD Set 3.1: A 6 CYS SG : rot 150:sc= -1.53! USER MOD Set 3.2: A 13 CYS SG : rot -109:sc= 1.28 USER MOD Set 3.3: A 27 CYS SG : rot 89:sc= 1.48 USER MOD Set 3.4: A 33 CYS SG : rot -107:sc= -2.25! USER MOD Single : A 7 ASN : amide:sc= -0.748 K(o=-0.75,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -164:sc= 0.714 (180deg=0.538) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -151:sc= 1.25 (180deg=1.08) USER MOD Single : A 19 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.191) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 174:sc= 1.16 (180deg=1.1) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 6 1.742 -9.380 -1.163 1.00 0.00 N ATOM 91 CA CYS A 6 1.230 -8.194 -1.841 1.00 0.00 C ATOM 92 C CYS A 6 0.914 -8.526 -3.295 1.00 0.00 C ATOM 93 O CYS A 6 -0.144 -8.172 -3.816 1.00 0.00 O ATOM 94 CB CYS A 6 2.268 -7.068 -1.780 1.00 0.00 C ATOM 95 SG CYS A 6 1.684 -5.465 -2.369 1.00 0.00 S ATOM 0 HA CYS A 6 0.318 -7.865 -1.342 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.605 -6.959 -0.749 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.136 -7.361 -2.370 1.00 0.00 H new ATOM 0 HG CYS A 6 2.306 -4.516 -1.734 1.00 0.00 H new ATOM 101 N ASN A 7 1.843 -9.228 -3.931 1.00 0.00 N ATOM 102 CA ASN A 7 1.696 -9.665 -5.314 1.00 0.00 C ATOM 103 C ASN A 7 0.461 -10.539 -5.472 1.00 0.00 C ATOM 104 O ASN A 7 -0.314 -10.383 -6.417 1.00 0.00 O ATOM 105 CB ASN A 7 2.934 -10.459 -5.730 1.00 0.00 C ATOM 106 CG ASN A 7 2.925 -10.865 -7.193 1.00 0.00 C ATOM 107 OD1 ASN A 7 3.402 -11.943 -7.546 1.00 0.00 O ATOM 108 ND2 ASN A 7 2.410 -10.002 -8.054 1.00 0.00 N ATOM 0 H ASN A 7 2.723 -9.512 -3.501 1.00 0.00 H new ATOM 0 HA ASN A 7 1.586 -8.785 -5.948 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.824 -9.861 -5.532 1.00 0.00 H new ATOM 0 HB3 ASN A 7 3.007 -11.354 -5.112 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.399 -10.220 -9.050 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.024 -9.118 -7.721 1.00 0.00 H new ATOM 115 N LYS A 8 0.294 -11.454 -4.531 1.00 0.00 N ATOM 116 CA LYS A 8 -0.844 -12.366 -4.518 1.00 0.00 C ATOM 117 C LYS A 8 -2.164 -11.599 -4.430 1.00 0.00 C ATOM 118 O LYS A 8 -3.148 -11.969 -5.070 1.00 0.00 O ATOM 119 CB LYS A 8 -0.722 -13.333 -3.339 1.00 0.00 C ATOM 120 CG LYS A 8 -1.776 -14.430 -3.323 1.00 0.00 C ATOM 121 CD LYS A 8 -1.679 -15.302 -4.561 1.00 0.00 C ATOM 122 CE LYS A 8 -2.671 -16.449 -4.519 1.00 0.00 C ATOM 123 NZ LYS A 8 -2.592 -17.290 -5.742 1.00 0.00 N ATOM 0 H LYS A 8 0.941 -11.587 -3.754 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.840 -12.929 -5.451 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.266 -13.793 -3.361 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.789 -12.767 -2.410 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.652 -15.045 -2.431 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.769 -13.983 -3.266 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.861 -14.696 -5.448 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.668 -15.699 -4.648 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.478 -17.065 -3.641 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.681 -16.053 -4.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.284 -18.063 -5.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.801 -16.708 -6.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.635 -17.688 -5.828 1.00 0.00 H new ATOM 137 N LEU A 9 -2.168 -10.527 -3.647 1.00 0.00 N ATOM 138 CA LEU A 9 -3.366 -9.714 -3.462 1.00 0.00 C ATOM 139 C LEU A 9 -3.446 -8.606 -4.508 1.00 0.00 C ATOM 140 O LEU A 9 -4.387 -7.810 -4.521 1.00 0.00 O ATOM 141 CB LEU A 9 -3.373 -9.107 -2.059 1.00 0.00 C ATOM 142 CG LEU A 9 -3.319 -10.118 -0.911 1.00 0.00 C ATOM 143 CD1 LEU A 9 -3.269 -9.402 0.427 1.00 0.00 C ATOM 144 CD2 LEU A 9 -4.512 -11.057 -0.967 1.00 0.00 C ATOM 0 H LEU A 9 -1.353 -10.199 -3.128 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.236 -10.359 -3.582 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.522 -8.432 -1.968 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.273 -8.502 -1.947 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.411 -10.711 -1.020 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.231 -10.136 1.231 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.381 -8.771 0.469 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.159 -8.783 0.542 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.455 -11.768 -0.143 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.433 -10.480 -0.885 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.505 -11.598 -1.913 1.00 0.00 H new ATOM 156 N LYS A 10 -2.435 -8.565 -5.374 1.00 0.00 N ATOM 157 CA LYS A 10 -2.354 -7.583 -6.455 1.00 0.00 C ATOM 158 C LYS A 10 -2.308 -6.165 -5.898 1.00 0.00 C ATOM 159 O LYS A 10 -2.912 -5.246 -6.454 1.00 0.00 O ATOM 160 CB LYS A 10 -3.522 -7.724 -7.447 1.00 0.00 C ATOM 161 CG LYS A 10 -3.488 -8.991 -8.294 1.00 0.00 C ATOM 162 CD LYS A 10 -3.967 -10.207 -7.520 1.00 0.00 C ATOM 163 CE LYS A 10 -3.865 -11.478 -8.348 1.00 0.00 C ATOM 164 NZ LYS A 10 -4.405 -12.654 -7.617 1.00 0.00 N ATOM 0 H LYS A 10 -1.647 -9.213 -5.346 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.429 -7.780 -6.997 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.459 -7.700 -6.890 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.524 -6.859 -8.111 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.113 -8.854 -9.176 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.471 -9.164 -8.647 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.375 -10.316 -6.611 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.001 -10.057 -7.210 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.411 -11.348 -9.283 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.823 -11.659 -8.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.082 -13.528 -8.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.067 -12.637 -6.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.444 -12.621 -7.626 1.00 0.00 H new ATOM 178 N GLY A 11 -1.587 -5.998 -4.797 1.00 0.00 N ATOM 179 CA GLY A 11 -1.429 -4.689 -4.198 1.00 0.00 C ATOM 180 C GLY A 11 -0.158 -4.016 -4.668 1.00 0.00 C ATOM 181 O GLY A 11 0.722 -4.672 -5.234 1.00 0.00 O ATOM 0 H GLY A 11 -1.106 -6.752 -4.306 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.287 -4.066 -4.450 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.412 -4.784 -3.112 1.00 0.00 H new ATOM 185 N THR A 12 -0.045 -2.719 -4.438 1.00 0.00 N ATOM 186 CA THR A 12 1.120 -1.973 -4.889 1.00 0.00 C ATOM 187 C THR A 12 1.882 -1.403 -3.698 1.00 0.00 C ATOM 188 O THR A 12 1.282 -1.076 -2.671 1.00 0.00 O ATOM 189 CB THR A 12 0.705 -0.815 -5.816 1.00 0.00 C ATOM 190 OG1 THR A 12 -0.385 -1.227 -6.652 1.00 0.00 O ATOM 191 CG2 THR A 12 1.870 -0.371 -6.689 1.00 0.00 C ATOM 0 H THR A 12 -0.742 -2.162 -3.944 1.00 0.00 H new ATOM 0 HA THR A 12 1.761 -2.662 -5.439 1.00 0.00 H new ATOM 0 HB THR A 12 0.396 0.024 -5.193 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.646 -0.486 -7.238 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.550 0.447 -7.334 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.691 -0.035 -6.056 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.204 -1.207 -7.303 1.00 0.00 H new ATOM 199 N CYS A 13 3.199 -1.293 -3.826 1.00 0.00 N ATOM 200 CA CYS A 13 4.005 -0.685 -2.781 1.00 0.00 C ATOM 201 C CYS A 13 4.073 0.818 -3.010 1.00 0.00 C ATOM 202 O CYS A 13 4.749 1.297 -3.926 1.00 0.00 O ATOM 203 CB CYS A 13 5.414 -1.286 -2.738 1.00 0.00 C ATOM 204 SG CYS A 13 5.446 -3.091 -2.871 1.00 0.00 S ATOM 0 H CYS A 13 3.726 -1.615 -4.638 1.00 0.00 H new ATOM 0 HA CYS A 13 3.536 -0.888 -1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.004 -0.861 -3.550 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.896 -0.992 -1.806 1.00 0.00 H new ATOM 0 HG CYS A 13 5.783 -3.605 -1.725 1.00 0.00 H new ATOM 210 N LYS A 14 3.348 1.551 -2.187 1.00 0.00 N ATOM 211 CA LYS A 14 3.264 2.993 -2.308 1.00 0.00 C ATOM 212 C LYS A 14 3.540 3.654 -0.967 1.00 0.00 C ATOM 213 O LYS A 14 3.730 2.968 0.040 1.00 0.00 O ATOM 214 CB LYS A 14 1.886 3.410 -2.832 1.00 0.00 C ATOM 215 CG LYS A 14 0.733 2.819 -2.039 1.00 0.00 C ATOM 216 CD LYS A 14 -0.609 3.388 -2.473 1.00 0.00 C ATOM 217 CE LYS A 14 -0.957 3.014 -3.906 1.00 0.00 C ATOM 218 NZ LYS A 14 -2.284 3.550 -4.309 1.00 0.00 N ATOM 0 H LYS A 14 2.802 1.164 -1.417 1.00 0.00 H new ATOM 0 HA LYS A 14 4.019 3.322 -3.022 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.812 4.497 -2.811 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.794 3.104 -3.874 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.725 1.736 -2.164 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.884 3.017 -0.978 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.389 3.023 -1.805 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.589 4.474 -2.378 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.190 3.398 -4.579 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.957 1.929 -4.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.707 2.926 -5.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.907 3.595 -3.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.167 4.504 -4.706 1.00 0.00 H new ATOM 232 N ASN A 15 3.585 4.973 -0.960 1.00 0.00 N ATOM 233 CA ASN A 15 3.819 5.724 0.263 1.00 0.00 C ATOM 234 C ASN A 15 2.578 5.722 1.135 1.00 0.00 C ATOM 235 O ASN A 15 2.534 5.101 2.200 1.00 0.00 O ATOM 236 CB ASN A 15 4.198 7.159 -0.068 1.00 0.00 C ATOM 237 CG ASN A 15 4.426 8.015 1.165 1.00 0.00 C ATOM 238 OD1 ASN A 15 3.512 8.689 1.641 1.00 0.00 O ATOM 239 ND2 ASN A 15 5.643 7.997 1.688 1.00 0.00 N ATOM 0 H ASN A 15 3.462 5.551 -1.792 1.00 0.00 H new ATOM 0 HA ASN A 15 4.636 5.247 0.805 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.103 7.158 -0.675 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.409 7.606 -0.673 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.851 8.555 2.516 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.372 7.425 1.263 1.00 0.00 H new ATOM 246 N ASN A 16 1.572 6.425 0.658 1.00 0.00 N ATOM 247 CA ASN A 16 0.312 6.563 1.373 1.00 0.00 C ATOM 248 C ASN A 16 -0.809 5.855 0.625 1.00 0.00 C ATOM 249 O ASN A 16 -0.832 5.834 -0.606 1.00 0.00 O ATOM 250 CB ASN A 16 -0.029 8.043 1.561 1.00 0.00 C ATOM 251 CG ASN A 16 -0.039 8.812 0.256 1.00 0.00 C ATOM 252 OD1 ASN A 16 -1.073 8.956 -0.395 1.00 0.00 O ATOM 253 ND2 ASN A 16 1.126 9.301 -0.142 1.00 0.00 N ATOM 0 H ASN A 16 1.601 6.918 -0.235 1.00 0.00 H new ATOM 0 HA ASN A 16 0.418 6.099 2.353 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.006 8.129 2.036 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.695 8.495 2.239 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.189 9.819 -1.018 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.960 9.159 0.428 1.00 0.00 H new ATOM 260 N CYS A 17 -1.730 5.277 1.381 1.00 0.00 N ATOM 261 CA CYS A 17 -2.838 4.526 0.811 1.00 0.00 C ATOM 262 C CYS A 17 -3.830 5.468 0.142 1.00 0.00 C ATOM 263 O CYS A 17 -4.181 6.510 0.699 1.00 0.00 O ATOM 264 CB CYS A 17 -3.542 3.730 1.910 1.00 0.00 C ATOM 265 SG CYS A 17 -2.428 2.750 2.942 1.00 0.00 S ATOM 0 H CYS A 17 -1.731 5.315 2.400 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.446 3.839 0.060 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.095 4.421 2.546 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.273 3.065 1.450 1.00 0.00 H new ATOM 0 HG CYS A 17 -2.074 1.676 2.300 1.00 0.00 H new ATOM 271 N GLY A 18 -4.272 5.098 -1.051 1.00 0.00 N ATOM 272 CA GLY A 18 -5.228 5.902 -1.779 1.00 0.00 C ATOM 273 C GLY A 18 -6.651 5.529 -1.429 1.00 0.00 C ATOM 274 O GLY A 18 -6.896 4.952 -0.367 1.00 0.00 O ATOM 0 H GLY A 18 -3.981 4.246 -1.531 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.062 6.956 -1.556 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.071 5.774 -2.850 1.00 0.00 H new ATOM 278 N LYS A 19 -7.585 5.860 -2.311 1.00 0.00 N ATOM 279 CA LYS A 19 -8.993 5.553 -2.087 1.00 0.00 C ATOM 280 C LYS A 19 -9.203 4.061 -1.843 1.00 0.00 C ATOM 281 O LYS A 19 -8.694 3.219 -2.588 1.00 0.00 O ATOM 282 CB LYS A 19 -9.849 6.050 -3.266 1.00 0.00 C ATOM 283 CG LYS A 19 -9.350 5.633 -4.648 1.00 0.00 C ATOM 284 CD LYS A 19 -9.854 4.256 -5.066 1.00 0.00 C ATOM 285 CE LYS A 19 -9.321 3.871 -6.433 1.00 0.00 C ATOM 286 NZ LYS A 19 -9.814 2.539 -6.872 1.00 0.00 N ATOM 0 H LYS A 19 -7.393 6.342 -3.189 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.315 6.079 -1.188 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.867 5.681 -3.137 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.897 7.138 -3.227 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.671 6.371 -5.383 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.260 5.633 -4.651 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.546 3.514 -4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.944 4.254 -5.083 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.617 4.625 -7.162 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.231 3.863 -6.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.162 2.143 -7.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.865 1.901 -6.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.760 2.640 -7.292 1.00 0.00 H new ATOM 300 N ASN A 20 -9.923 3.756 -0.766 1.00 0.00 N ATOM 301 CA ASN A 20 -10.258 2.381 -0.401 1.00 0.00 C ATOM 302 C ASN A 20 -9.014 1.501 -0.330 1.00 0.00 C ATOM 303 O ASN A 20 -8.943 0.480 -0.998 1.00 0.00 O ATOM 304 CB ASN A 20 -11.253 1.771 -1.402 1.00 0.00 C ATOM 305 CG ASN A 20 -12.560 2.535 -1.496 1.00 0.00 C ATOM 306 OD1 ASN A 20 -12.697 3.450 -2.307 1.00 0.00 O ATOM 307 ND2 ASN A 20 -13.529 2.165 -0.674 1.00 0.00 N ATOM 0 H ASN A 20 -10.291 4.455 -0.121 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.718 2.419 0.587 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.790 1.736 -2.388 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.463 0.741 -1.112 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -14.429 2.644 -0.699 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -13.375 1.401 -0.016 1.00 0.00 H new ATOM 314 N GLU A 21 -8.029 1.894 0.462 1.00 0.00 N ATOM 315 CA GLU A 21 -6.829 1.079 0.621 1.00 0.00 C ATOM 316 C GLU A 21 -6.408 0.997 2.078 1.00 0.00 C ATOM 317 O GLU A 21 -6.696 1.893 2.874 1.00 0.00 O ATOM 318 CB GLU A 21 -5.667 1.620 -0.221 1.00 0.00 C ATOM 319 CG GLU A 21 -5.801 1.348 -1.712 1.00 0.00 C ATOM 320 CD GLU A 21 -4.553 1.715 -2.490 1.00 0.00 C ATOM 321 OE1 GLU A 21 -4.327 2.920 -2.723 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.797 0.802 -2.876 1.00 0.00 O ATOM 0 H GLU A 21 -8.033 2.761 1.000 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.077 0.078 0.269 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.589 2.696 -0.064 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.737 1.178 0.136 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.022 0.292 -1.866 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.647 1.911 -2.105 1.00 0.00 H new ATOM 329 N GLU A 22 -5.741 -0.093 2.420 1.00 0.00 N ATOM 330 CA GLU A 22 -5.199 -0.274 3.758 1.00 0.00 C ATOM 331 C GLU A 22 -3.744 -0.710 3.674 1.00 0.00 C ATOM 332 O GLU A 22 -3.278 -1.135 2.610 1.00 0.00 O ATOM 333 CB GLU A 22 -6.009 -1.313 4.534 1.00 0.00 C ATOM 334 CG GLU A 22 -5.898 -2.723 3.981 1.00 0.00 C ATOM 335 CD GLU A 22 -6.690 -3.719 4.798 1.00 0.00 C ATOM 336 OE1 GLU A 22 -7.931 -3.646 4.792 1.00 0.00 O ATOM 337 OE2 GLU A 22 -6.066 -4.581 5.452 1.00 0.00 O ATOM 0 H GLU A 22 -5.561 -0.871 1.785 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.260 0.677 4.286 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.678 -1.314 5.573 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.058 -1.015 4.534 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.253 -2.737 2.950 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.850 -3.023 3.961 1.00 0.00 H new ATOM 344 N LEU A 23 -3.039 -0.613 4.794 1.00 0.00 N ATOM 345 CA LEU A 23 -1.635 -0.982 4.846 1.00 0.00 C ATOM 346 C LEU A 23 -1.507 -2.453 5.196 1.00 0.00 C ATOM 347 O LEU A 23 -1.776 -2.867 6.325 1.00 0.00 O ATOM 348 CB LEU A 23 -0.891 -0.124 5.870 1.00 0.00 C ATOM 349 CG LEU A 23 0.485 0.385 5.431 1.00 0.00 C ATOM 350 CD1 LEU A 23 0.428 0.873 3.998 1.00 0.00 C ATOM 351 CD2 LEU A 23 0.953 1.501 6.353 1.00 0.00 C ATOM 0 H LEU A 23 -3.420 -0.281 5.680 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.187 -0.807 3.868 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.514 0.735 6.119 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.769 -0.705 6.784 1.00 0.00 H new ATOM 0 HG LEU A 23 1.199 -0.436 5.491 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.412 1.233 3.697 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.126 0.053 3.346 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.295 1.685 3.919 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.932 1.854 6.030 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.241 2.325 6.317 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.022 1.125 7.374 1.00 0.00 H new ATOM 363 N ILE A 24 -1.090 -3.229 4.219 1.00 0.00 N ATOM 364 CA ILE A 24 -1.102 -4.677 4.326 1.00 0.00 C ATOM 365 C ILE A 24 0.274 -5.216 4.716 1.00 0.00 C ATOM 366 O ILE A 24 0.379 -6.207 5.428 1.00 0.00 O ATOM 367 CB ILE A 24 -1.566 -5.319 2.994 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.374 -5.806 2.179 1.00 0.00 C ATOM 369 CG2 ILE A 24 -2.352 -4.303 2.187 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.692 -6.973 1.298 1.00 0.00 C ATOM 0 H ILE A 24 -0.734 -2.878 3.330 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.808 -4.944 5.112 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.198 -6.176 3.226 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.005 -4.986 1.563 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.432 -6.082 2.858 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.678 -4.756 1.250 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.224 -3.981 2.757 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.720 -3.441 1.973 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.201 -7.267 0.747 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.033 -7.808 1.910 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.477 -6.695 0.595 1.00 0.00 H new ATOM 382 N ALA A 25 1.328 -4.555 4.257 1.00 0.00 N ATOM 383 CA ALA A 25 2.677 -5.055 4.477 1.00 0.00 C ATOM 384 C ALA A 25 3.700 -3.944 4.363 1.00 0.00 C ATOM 385 O ALA A 25 3.411 -2.861 3.850 1.00 0.00 O ATOM 386 CB ALA A 25 2.994 -6.173 3.490 1.00 0.00 C ATOM 0 H ALA A 25 1.276 -3.680 3.735 1.00 0.00 H new ATOM 0 HA ALA A 25 2.727 -5.454 5.490 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.006 -6.538 3.666 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.285 -6.990 3.626 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.918 -5.792 2.472 1.00 0.00 H new ATOM 392 N LEU A 26 4.892 -4.234 4.842 1.00 0.00 N ATOM 393 CA LEU A 26 5.977 -3.276 4.860 1.00 0.00 C ATOM 394 C LEU A 26 7.072 -3.704 3.891 1.00 0.00 C ATOM 395 O LEU A 26 7.582 -4.821 3.972 1.00 0.00 O ATOM 396 CB LEU A 26 6.533 -3.172 6.278 1.00 0.00 C ATOM 397 CG LEU A 26 5.584 -2.561 7.313 1.00 0.00 C ATOM 398 CD1 LEU A 26 6.243 -2.524 8.683 1.00 0.00 C ATOM 399 CD2 LEU A 26 5.154 -1.162 6.893 1.00 0.00 C ATOM 0 H LEU A 26 5.136 -5.145 5.231 1.00 0.00 H new ATOM 0 HA LEU A 26 5.605 -2.300 4.547 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.815 -4.170 6.613 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.445 -2.576 6.250 1.00 0.00 H new ATOM 0 HG LEU A 26 4.695 -3.189 7.372 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.555 -2.087 9.406 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.498 -3.538 8.992 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.150 -1.921 8.635 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.480 -0.748 7.643 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.033 -0.523 6.802 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.641 -1.212 5.933 1.00 0.00 H new ATOM 411 N CYS A 27 7.416 -2.821 2.972 1.00 0.00 N ATOM 412 CA CYS A 27 8.421 -3.116 1.964 1.00 0.00 C ATOM 413 C CYS A 27 9.680 -2.292 2.183 1.00 0.00 C ATOM 414 O CYS A 27 9.682 -1.324 2.948 1.00 0.00 O ATOM 415 CB CYS A 27 7.861 -2.845 0.568 1.00 0.00 C ATOM 416 SG CYS A 27 6.779 -4.148 -0.051 1.00 0.00 S ATOM 0 H CYS A 27 7.012 -1.887 2.902 1.00 0.00 H new ATOM 0 HA CYS A 27 8.684 -4.170 2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.309 -1.905 0.585 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.691 -2.715 -0.127 1.00 0.00 H new ATOM 0 HG CYS A 27 5.555 -3.905 0.313 1.00 0.00 H new ATOM 422 N GLN A 28 10.748 -2.688 1.509 1.00 0.00 N ATOM 423 CA GLN A 28 11.989 -1.940 1.541 1.00 0.00 C ATOM 424 C GLN A 28 11.835 -0.648 0.749 1.00 0.00 C ATOM 425 O GLN A 28 10.810 -0.431 0.094 1.00 0.00 O ATOM 426 CB GLN A 28 13.138 -2.777 0.994 1.00 0.00 C ATOM 427 CG GLN A 28 13.379 -4.052 1.789 1.00 0.00 C ATOM 428 CD GLN A 28 14.504 -4.893 1.226 1.00 0.00 C ATOM 429 OE1 GLN A 28 15.441 -4.373 0.618 1.00 0.00 O ATOM 430 NE2 GLN A 28 14.425 -6.199 1.424 1.00 0.00 N ATOM 0 H GLN A 28 10.777 -3.528 0.931 1.00 0.00 H new ATOM 0 HA GLN A 28 12.222 -1.690 2.576 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.928 -3.037 -0.044 1.00 0.00 H new ATOM 0 HB3 GLN A 28 14.049 -2.178 0.995 1.00 0.00 H new ATOM 0 HG2 GLN A 28 13.609 -3.792 2.822 1.00 0.00 H new ATOM 0 HG3 GLN A 28 12.463 -4.643 1.805 1.00 0.00 H new ATOM 0 HE21 GLN A 28 13.632 -6.591 1.933 1.00 0.00 H new ATOM 0 HE22 GLN A 28 15.157 -6.814 1.068 1.00 0.00 H new ATOM 439 N LYS A 29 12.847 0.211 0.830 1.00 0.00 N ATOM 440 CA LYS A 29 12.788 1.562 0.260 1.00 0.00 C ATOM 441 C LYS A 29 11.766 2.413 1.012 1.00 0.00 C ATOM 442 O LYS A 29 11.422 3.513 0.582 1.00 0.00 O ATOM 443 CB LYS A 29 12.436 1.533 -1.230 1.00 0.00 C ATOM 444 CG LYS A 29 13.467 0.846 -2.112 1.00 0.00 C ATOM 445 CD LYS A 29 13.166 1.072 -3.588 1.00 0.00 C ATOM 446 CE LYS A 29 11.837 0.455 -4.001 1.00 0.00 C ATOM 447 NZ LYS A 29 11.924 -1.023 -4.135 1.00 0.00 N ATOM 0 H LYS A 29 13.731 -0.005 1.291 1.00 0.00 H new ATOM 0 HA LYS A 29 13.779 2.003 0.367 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.478 1.028 -1.354 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.304 2.557 -1.579 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.461 1.227 -1.878 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.477 -0.223 -1.900 1.00 0.00 H new ATOM 0 HD2 LYS A 29 13.148 2.142 -3.794 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.967 0.644 -4.191 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.076 0.707 -3.263 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.517 0.886 -4.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.997 -1.401 -4.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.632 -1.265 -4.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.204 -1.438 -3.224 1.00 0.00 H new ATOM 461 N SER A 30 11.287 1.869 2.131 1.00 0.00 N ATOM 462 CA SER A 30 10.302 2.520 2.998 1.00 0.00 C ATOM 463 C SER A 30 8.886 2.465 2.410 1.00 0.00 C ATOM 464 O SER A 30 7.941 2.965 3.020 1.00 0.00 O ATOM 465 CB SER A 30 10.709 3.966 3.306 1.00 0.00 C ATOM 466 OG SER A 30 11.996 4.010 3.908 1.00 0.00 O ATOM 0 H SER A 30 11.576 0.950 2.466 1.00 0.00 H new ATOM 0 HA SER A 30 10.284 1.961 3.934 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.712 4.551 2.387 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.975 4.421 3.971 1.00 0.00 H new ATOM 0 HG SER A 30 12.238 4.941 4.095 1.00 0.00 H new ATOM 472 N LEU A 31 8.737 1.844 1.241 1.00 0.00 N ATOM 473 CA LEU A 31 7.427 1.668 0.626 1.00 0.00 C ATOM 474 C LEU A 31 6.574 0.690 1.429 1.00 0.00 C ATOM 475 O LEU A 31 7.097 -0.212 2.079 1.00 0.00 O ATOM 476 CB LEU A 31 7.586 1.165 -0.816 1.00 0.00 C ATOM 477 CG LEU A 31 7.925 2.231 -1.865 1.00 0.00 C ATOM 478 CD1 LEU A 31 6.758 3.178 -2.068 1.00 0.00 C ATOM 479 CD2 LEU A 31 9.168 3.017 -1.492 1.00 0.00 C ATOM 0 H LEU A 31 9.510 1.454 0.702 1.00 0.00 H new ATOM 0 HA LEU A 31 6.922 2.634 0.616 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.369 0.407 -0.831 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.660 0.673 -1.113 1.00 0.00 H new ATOM 0 HG LEU A 31 8.126 1.706 -2.799 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.022 3.925 -2.816 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.888 2.616 -2.407 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.524 3.674 -1.126 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.372 3.761 -2.262 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.009 3.517 -0.537 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.017 2.338 -1.409 1.00 0.00 H new ATOM 491 N LYS A 32 5.263 0.876 1.398 1.00 0.00 N ATOM 492 CA LYS A 32 4.347 -0.039 2.069 1.00 0.00 C ATOM 493 C LYS A 32 3.389 -0.647 1.062 1.00 0.00 C ATOM 494 O LYS A 32 3.079 -0.034 0.047 1.00 0.00 O ATOM 495 CB LYS A 32 3.525 0.669 3.143 1.00 0.00 C ATOM 496 CG LYS A 32 4.317 1.238 4.304 1.00 0.00 C ATOM 497 CD LYS A 32 4.734 2.678 4.040 1.00 0.00 C ATOM 498 CE LYS A 32 5.454 3.283 5.233 1.00 0.00 C ATOM 499 NZ LYS A 32 6.735 2.590 5.521 1.00 0.00 N ATOM 0 H LYS A 32 4.808 1.651 0.916 1.00 0.00 H new ATOM 0 HA LYS A 32 4.954 -0.812 2.540 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.969 1.480 2.674 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.792 -0.035 3.537 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.717 1.192 5.213 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.203 0.627 4.476 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.384 2.714 3.166 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.852 3.275 3.806 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.648 4.338 5.042 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.809 3.231 6.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.241 3.096 6.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.541 1.615 5.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.321 2.573 4.662 1.00 0.00 H new ATOM 513 N CYS A 33 2.901 -1.839 1.351 1.00 0.00 N ATOM 514 CA CYS A 33 1.964 -2.494 0.468 1.00 0.00 C ATOM 515 C CYS A 33 0.545 -2.063 0.788 1.00 0.00 C ATOM 516 O CYS A 33 0.075 -2.241 1.911 1.00 0.00 O ATOM 517 CB CYS A 33 2.088 -4.003 0.600 1.00 0.00 C ATOM 518 SG CYS A 33 3.664 -4.665 0.026 1.00 0.00 S ATOM 0 H CYS A 33 3.139 -2.369 2.189 1.00 0.00 H new ATOM 0 HA CYS A 33 2.195 -2.206 -0.557 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.950 -4.278 1.646 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.282 -4.474 0.037 1.00 0.00 H new ATOM 0 HG CYS A 33 3.488 -5.290 -1.100 1.00 0.00 H new ATOM 524 N CYS A 34 -0.122 -1.482 -0.192 1.00 0.00 N ATOM 525 CA CYS A 34 -1.503 -1.071 -0.029 1.00 0.00 C ATOM 526 C CYS A 34 -2.398 -1.889 -0.946 1.00 0.00 C ATOM 527 O CYS A 34 -2.085 -2.080 -2.124 1.00 0.00 O ATOM 528 CB CYS A 34 -1.656 0.420 -0.327 1.00 0.00 C ATOM 529 SG CYS A 34 -0.651 1.485 0.733 1.00 0.00 S ATOM 0 H CYS A 34 0.272 -1.284 -1.112 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.802 -1.246 1.004 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.388 0.602 -1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.704 0.697 -0.215 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.390 2.440 1.215 1.00 0.00 H new ATOM 535 N ARG A 35 -3.490 -2.397 -0.397 1.00 0.00 N ATOM 536 CA ARG A 35 -4.443 -3.158 -1.191 1.00 0.00 C ATOM 537 C ARG A 35 -5.768 -2.417 -1.263 1.00 0.00 C ATOM 538 O ARG A 35 -6.254 -1.891 -0.254 1.00 0.00 O ATOM 539 CB ARG A 35 -4.632 -4.578 -0.631 1.00 0.00 C ATOM 540 CG ARG A 35 -5.268 -4.642 0.751 1.00 0.00 C ATOM 541 CD ARG A 35 -5.068 -6.012 1.391 1.00 0.00 C ATOM 542 NE ARG A 35 -5.584 -6.067 2.756 1.00 0.00 N ATOM 543 CZ ARG A 35 -5.784 -7.196 3.436 1.00 0.00 C ATOM 544 NH1 ARG A 35 -5.576 -8.373 2.860 1.00 0.00 N ATOM 545 NH2 ARG A 35 -6.203 -7.141 4.692 1.00 0.00 N ATOM 0 H ARG A 35 -3.738 -2.298 0.587 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.045 -3.260 -2.201 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.249 -5.148 -1.326 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.660 -5.070 -0.591 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.833 -3.873 1.390 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.334 -4.427 0.673 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.566 -6.769 0.786 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.006 -6.256 1.396 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.806 -5.185 3.219 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.261 -8.418 1.891 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.731 -9.233 3.386 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.371 -6.237 5.134 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.357 -8.002 5.216 1.00 0.00 H new ATOM 559 N THR A 36 -6.328 -2.351 -2.464 1.00 0.00 N ATOM 560 CA THR A 36 -7.579 -1.651 -2.683 1.00 0.00 C ATOM 561 C THR A 36 -8.762 -2.524 -2.275 1.00 0.00 C ATOM 562 O THR A 36 -8.954 -3.630 -2.789 1.00 0.00 O ATOM 563 CB THR A 36 -7.720 -1.204 -4.151 1.00 0.00 C ATOM 564 OG1 THR A 36 -6.509 -0.555 -4.568 1.00 0.00 O ATOM 565 CG2 THR A 36 -8.890 -0.242 -4.322 1.00 0.00 C ATOM 0 H THR A 36 -5.931 -2.777 -3.302 1.00 0.00 H new ATOM 0 HA THR A 36 -7.574 -0.757 -2.059 1.00 0.00 H new ATOM 0 HB THR A 36 -7.906 -2.086 -4.763 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.595 -0.271 -5.502 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.966 0.057 -5.368 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.814 -0.735 -4.018 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.729 0.641 -3.703 1.00 0.00 H new ATOM 573 N ILE A 37 -9.523 -2.017 -1.324 1.00 0.00 N ATOM 574 CA ILE A 37 -10.656 -2.713 -0.758 1.00 0.00 C ATOM 575 C ILE A 37 -11.810 -2.786 -1.744 1.00 0.00 C ATOM 576 O ILE A 37 -12.175 -1.789 -2.372 1.00 0.00 O ATOM 577 CB ILE A 37 -11.134 -1.998 0.518 1.00 0.00 C ATOM 578 CG1 ILE A 37 -9.955 -1.789 1.472 1.00 0.00 C ATOM 579 CG2 ILE A 37 -12.252 -2.781 1.191 1.00 0.00 C ATOM 580 CD1 ILE A 37 -9.190 -3.056 1.787 1.00 0.00 C ATOM 0 H ILE A 37 -9.366 -1.094 -0.918 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.333 -3.726 -0.520 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.535 -1.022 0.244 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.271 -1.062 1.035 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.325 -1.359 2.403 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.573 -2.256 2.091 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -13.094 -2.875 0.505 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.890 -3.774 1.460 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.371 -2.826 2.468 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.859 -3.778 2.255 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.788 -3.477 0.865 1.00 0.00 H new