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 -81:sc= -0.163! USER MOD Set 1.2: A 34 CYS SG : rot -135:sc= 0.972 USER MOD Set 2.1: A 6 CYS SG : rot 130:sc= -2.18 USER MOD Set 2.2: A 13 CYS SG : rot -127:sc= 2.47 USER MOD Set 2.3: A 27 CYS SG : rot 94:sc= 2.58 USER MOD Set 2.4: A 33 CYS SG : rot -40:sc= 0.483! USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 8 LYS NZ :NH3+ -141:sc= -1.17 (180deg=-3.39!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -166:sc= 1.27 (180deg=0.836) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.0234 X(o=-0.023,f=-0.034) USER MOD Single : A 19 LYS NZ :NH3+ 172:sc=-0.00459 (180deg=-0.0944) USER MOD Single : A 20 ASN : amide:sc= -2.02 K(o=-2,f=-2.8) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -11:sc= 1.06 USER MOD Single : A 32 LYS NZ :NH3+ -153:sc= -1.74! (180deg=-2.94!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 6 2.438 -9.113 -1.353 1.00 0.00 N ATOM 91 CA CYS A 6 1.761 -7.944 -1.909 1.00 0.00 C ATOM 92 C CYS A 6 1.080 -8.298 -3.232 1.00 0.00 C ATOM 93 O CYS A 6 -0.073 -7.925 -3.474 1.00 0.00 O ATOM 94 CB CYS A 6 2.767 -6.805 -2.126 1.00 0.00 C ATOM 95 SG CYS A 6 2.031 -5.222 -2.586 1.00 0.00 S ATOM 0 HA CYS A 6 0.999 -7.616 -1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.344 -6.669 -1.211 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.469 -7.103 -2.904 1.00 0.00 H new ATOM 0 HG CYS A 6 2.509 -4.284 -1.824 1.00 0.00 H new ATOM 101 N ASN A 7 1.796 -9.033 -4.075 1.00 0.00 N ATOM 102 CA ASN A 7 1.267 -9.459 -5.365 1.00 0.00 C ATOM 103 C ASN A 7 0.086 -10.402 -5.182 1.00 0.00 C ATOM 104 O ASN A 7 -0.874 -10.364 -5.950 1.00 0.00 O ATOM 105 CB ASN A 7 2.355 -10.134 -6.192 1.00 0.00 C ATOM 106 CG ASN A 7 1.861 -10.580 -7.557 1.00 0.00 C ATOM 107 OD1 ASN A 7 1.408 -11.713 -7.732 1.00 0.00 O ATOM 108 ND2 ASN A 7 1.942 -9.691 -8.533 1.00 0.00 N ATOM 0 H ASN A 7 2.748 -9.347 -3.887 1.00 0.00 H new ATOM 0 HA ASN A 7 0.921 -8.573 -5.897 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.189 -9.444 -6.320 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.736 -10.998 -5.648 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.623 -9.933 -9.471 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.323 -8.763 -8.348 1.00 0.00 H new ATOM 115 N LYS A 8 0.156 -11.235 -4.151 1.00 0.00 N ATOM 116 CA LYS A 8 -0.916 -12.177 -3.853 1.00 0.00 C ATOM 117 C LYS A 8 -2.168 -11.438 -3.374 1.00 0.00 C ATOM 118 O LYS A 8 -3.293 -11.866 -3.634 1.00 0.00 O ATOM 119 CB LYS A 8 -0.454 -13.191 -2.799 1.00 0.00 C ATOM 120 CG LYS A 8 -1.460 -14.300 -2.515 1.00 0.00 C ATOM 121 CD LYS A 8 -1.771 -15.146 -3.749 1.00 0.00 C ATOM 122 CE LYS A 8 -0.664 -16.148 -4.076 1.00 0.00 C ATOM 123 NZ LYS A 8 0.581 -15.503 -4.580 1.00 0.00 N ATOM 0 H LYS A 8 0.945 -11.277 -3.506 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.167 -12.715 -4.767 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.482 -13.641 -3.130 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.242 -12.661 -1.870 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.071 -14.944 -1.727 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.384 -13.859 -2.140 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.705 -15.684 -3.589 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.924 -14.489 -4.605 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.430 -16.726 -3.182 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.029 -16.852 -4.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.988 -16.082 -5.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.357 -14.556 -4.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.268 -15.421 -3.804 1.00 0.00 H new ATOM 137 N LEU A 9 -1.963 -10.326 -2.678 1.00 0.00 N ATOM 138 CA LEU A 9 -3.072 -9.488 -2.231 1.00 0.00 C ATOM 139 C LEU A 9 -3.489 -8.512 -3.325 1.00 0.00 C ATOM 140 O LEU A 9 -4.458 -7.766 -3.170 1.00 0.00 O ATOM 141 CB LEU A 9 -2.709 -8.706 -0.961 1.00 0.00 C ATOM 142 CG LEU A 9 -2.841 -9.466 0.368 1.00 0.00 C ATOM 143 CD1 LEU A 9 -4.246 -10.015 0.536 1.00 0.00 C ATOM 144 CD2 LEU A 9 -1.818 -10.583 0.470 1.00 0.00 C ATOM 0 H LEU A 9 -1.040 -9.983 -2.411 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.906 -10.153 -2.004 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.680 -8.359 -1.056 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.342 -7.820 -0.912 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.646 -8.759 1.174 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.317 -10.549 1.483 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.961 -9.193 0.529 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.470 -10.698 -0.283 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.938 -11.101 1.422 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.966 -11.288 -0.348 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.814 -10.163 0.410 1.00 0.00 H new ATOM 156 N LYS A 10 -2.725 -8.514 -4.419 1.00 0.00 N ATOM 157 CA LYS A 10 -3.015 -7.693 -5.593 1.00 0.00 C ATOM 158 C LYS A 10 -2.892 -6.211 -5.259 1.00 0.00 C ATOM 159 O LYS A 10 -3.649 -5.381 -5.763 1.00 0.00 O ATOM 160 CB LYS A 10 -4.415 -8.000 -6.145 1.00 0.00 C ATOM 161 CG LYS A 10 -4.611 -9.450 -6.572 1.00 0.00 C ATOM 162 CD LYS A 10 -3.708 -9.831 -7.735 1.00 0.00 C ATOM 163 CE LYS A 10 -4.044 -9.045 -8.993 1.00 0.00 C ATOM 164 NZ LYS A 10 -3.203 -9.452 -10.149 1.00 0.00 N ATOM 0 H LYS A 10 -1.886 -9.087 -4.515 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.282 -7.937 -6.362 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.156 -7.753 -5.385 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.607 -7.352 -7.000 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.409 -10.107 -5.726 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.652 -9.606 -6.855 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.668 -9.652 -7.461 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.805 -10.898 -7.936 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.095 -9.191 -9.241 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.906 -7.981 -8.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.466 -8.891 -10.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.201 -9.289 -9.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.353 -10.462 -10.349 1.00 0.00 H new ATOM 178 N GLY A 11 -1.936 -5.886 -4.402 1.00 0.00 N ATOM 179 CA GLY A 11 -1.717 -4.507 -4.022 1.00 0.00 C ATOM 180 C GLY A 11 -0.385 -3.993 -4.520 1.00 0.00 C ATOM 181 O GLY A 11 0.392 -4.747 -5.112 1.00 0.00 O ATOM 0 H GLY A 11 -1.306 -6.556 -3.962 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.519 -3.887 -4.423 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.758 -4.418 -2.936 1.00 0.00 H new ATOM 185 N THR A 12 -0.111 -2.720 -4.283 1.00 0.00 N ATOM 186 CA THR A 12 1.144 -2.119 -4.709 1.00 0.00 C ATOM 187 C THR A 12 1.842 -1.459 -3.523 1.00 0.00 C ATOM 188 O THR A 12 1.184 -1.012 -2.580 1.00 0.00 O ATOM 189 CB THR A 12 0.902 -1.062 -5.805 1.00 0.00 C ATOM 190 OG1 THR A 12 -0.079 -1.540 -6.739 1.00 0.00 O ATOM 191 CG2 THR A 12 2.188 -0.739 -6.552 1.00 0.00 C ATOM 0 H THR A 12 -0.741 -2.082 -3.797 1.00 0.00 H new ATOM 0 HA THR A 12 1.775 -2.911 -5.112 1.00 0.00 H new ATOM 0 HB THR A 12 0.543 -0.154 -5.320 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.229 -0.863 -7.431 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.986 0.009 -7.318 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.928 -0.350 -5.852 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.573 -1.644 -7.021 1.00 0.00 H new ATOM 199 N CYS A 13 3.168 -1.410 -3.563 1.00 0.00 N ATOM 200 CA CYS A 13 3.931 -0.760 -2.509 1.00 0.00 C ATOM 201 C CYS A 13 3.998 0.732 -2.780 1.00 0.00 C ATOM 202 O CYS A 13 4.757 1.184 -3.636 1.00 0.00 O ATOM 203 CB CYS A 13 5.345 -1.343 -2.420 1.00 0.00 C ATOM 204 SG CYS A 13 5.419 -3.122 -2.731 1.00 0.00 S ATOM 0 H CYS A 13 3.734 -1.811 -4.311 1.00 0.00 H new ATOM 0 HA CYS A 13 3.432 -0.935 -1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.985 -0.831 -3.138 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.751 -1.139 -1.429 1.00 0.00 H new ATOM 0 HG CYS A 13 6.033 -3.709 -1.747 1.00 0.00 H new ATOM 210 N LYS A 14 3.182 1.486 -2.067 1.00 0.00 N ATOM 211 CA LYS A 14 3.129 2.926 -2.234 1.00 0.00 C ATOM 212 C LYS A 14 3.390 3.613 -0.900 1.00 0.00 C ATOM 213 O LYS A 14 3.369 2.966 0.149 1.00 0.00 O ATOM 214 CB LYS A 14 1.777 3.353 -2.813 1.00 0.00 C ATOM 215 CG LYS A 14 0.586 2.906 -1.981 1.00 0.00 C ATOM 216 CD LYS A 14 -0.736 3.313 -2.616 1.00 0.00 C ATOM 217 CE LYS A 14 -0.985 2.581 -3.927 1.00 0.00 C ATOM 218 NZ LYS A 14 -2.311 2.918 -4.510 1.00 0.00 N ATOM 0 H LYS A 14 2.542 1.121 -1.361 1.00 0.00 H new ATOM 0 HA LYS A 14 3.904 3.228 -2.938 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.758 4.439 -2.904 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.678 2.947 -3.820 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.613 1.823 -1.862 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.658 3.339 -0.983 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.551 3.104 -1.923 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.737 4.388 -2.795 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.200 2.836 -4.639 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.926 1.506 -3.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.544 2.236 -5.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.037 2.877 -3.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.280 3.877 -4.911 1.00 0.00 H new ATOM 232 N ASN A 15 3.653 4.905 -0.933 1.00 0.00 N ATOM 233 CA ASN A 15 3.967 5.634 0.280 1.00 0.00 C ATOM 234 C ASN A 15 2.723 5.840 1.131 1.00 0.00 C ATOM 235 O ASN A 15 2.729 5.563 2.331 1.00 0.00 O ATOM 236 CB ASN A 15 4.621 6.972 -0.056 1.00 0.00 C ATOM 237 CG ASN A 15 6.070 6.821 -0.470 1.00 0.00 C ATOM 238 OD1 ASN A 15 6.377 6.662 -1.650 1.00 0.00 O ATOM 239 ND2 ASN A 15 6.973 6.864 0.497 1.00 0.00 N ATOM 0 H ASN A 15 3.656 5.469 -1.783 1.00 0.00 H new ATOM 0 HA ASN A 15 4.674 5.041 0.860 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.065 7.453 -0.861 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.561 7.630 0.811 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.963 6.764 0.275 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.678 6.998 1.464 1.00 0.00 H new ATOM 246 N ASN A 16 1.651 6.307 0.509 1.00 0.00 N ATOM 247 CA ASN A 16 0.400 6.527 1.219 1.00 0.00 C ATOM 248 C ASN A 16 -0.729 5.795 0.511 1.00 0.00 C ATOM 249 O ASN A 16 -0.764 5.739 -0.719 1.00 0.00 O ATOM 250 CB ASN A 16 0.090 8.027 1.305 1.00 0.00 C ATOM 251 CG ASN A 16 -0.361 8.616 -0.019 1.00 0.00 C ATOM 252 OD1 ASN A 16 -1.557 8.727 -0.288 1.00 0.00 O ATOM 253 ND2 ASN A 16 0.592 8.981 -0.861 1.00 0.00 N ATOM 0 H ASN A 16 1.622 6.540 -0.483 1.00 0.00 H new ATOM 0 HA ASN A 16 0.496 6.137 2.232 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.687 8.190 2.052 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.978 8.557 1.648 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.347 9.371 -1.771 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.572 8.873 -0.600 1.00 0.00 H new ATOM 260 N CYS A 17 -1.647 5.234 1.286 1.00 0.00 N ATOM 261 CA CYS A 17 -2.755 4.480 0.724 1.00 0.00 C ATOM 262 C CYS A 17 -3.723 5.417 0.016 1.00 0.00 C ATOM 263 O CYS A 17 -3.956 6.541 0.467 1.00 0.00 O ATOM 264 CB CYS A 17 -3.490 3.718 1.828 1.00 0.00 C ATOM 265 SG CYS A 17 -2.407 2.760 2.914 1.00 0.00 S ATOM 0 H CYS A 17 -1.645 5.288 2.305 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.358 3.766 0.002 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.054 4.429 2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.214 3.045 1.369 1.00 0.00 H new ATOM 0 HG CYS A 17 -2.098 1.637 2.337 1.00 0.00 H new ATOM 271 N GLY A 18 -4.261 4.958 -1.103 1.00 0.00 N ATOM 272 CA GLY A 18 -5.211 5.744 -1.854 1.00 0.00 C ATOM 273 C GLY A 18 -6.627 5.519 -1.378 1.00 0.00 C ATOM 274 O GLY A 18 -6.841 5.074 -0.249 1.00 0.00 O ATOM 0 H GLY A 18 -4.052 4.045 -1.506 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.961 6.801 -1.763 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.138 5.489 -2.911 1.00 0.00 H new ATOM 278 N LYS A 19 -7.591 5.829 -2.233 1.00 0.00 N ATOM 279 CA LYS A 19 -8.997 5.676 -1.887 1.00 0.00 C ATOM 280 C LYS A 19 -9.323 4.233 -1.498 1.00 0.00 C ATOM 281 O LYS A 19 -9.048 3.295 -2.250 1.00 0.00 O ATOM 282 CB LYS A 19 -9.899 6.173 -3.036 1.00 0.00 C ATOM 283 CG LYS A 19 -9.560 5.621 -4.421 1.00 0.00 C ATOM 284 CD LYS A 19 -10.259 4.297 -4.705 1.00 0.00 C ATOM 285 CE LYS A 19 -9.976 3.798 -6.117 1.00 0.00 C ATOM 286 NZ LYS A 19 -8.529 3.539 -6.345 1.00 0.00 N ATOM 0 H LYS A 19 -7.425 6.189 -3.173 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.199 6.296 -1.013 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.932 5.914 -2.803 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.844 7.261 -3.074 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.846 6.350 -5.180 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.482 5.484 -4.501 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.930 3.550 -3.983 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.334 4.418 -4.571 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.539 2.882 -6.296 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.329 4.535 -6.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.400 3.076 -7.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.009 4.440 -6.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.164 2.920 -5.593 1.00 0.00 H new ATOM 300 N ASN A 20 -9.855 4.078 -0.286 1.00 0.00 N ATOM 301 CA ASN A 20 -10.312 2.787 0.234 1.00 0.00 C ATOM 302 C ASN A 20 -9.204 1.730 0.169 1.00 0.00 C ATOM 303 O ASN A 20 -9.427 0.588 -0.242 1.00 0.00 O ATOM 304 CB ASN A 20 -11.564 2.323 -0.524 1.00 0.00 C ATOM 305 CG ASN A 20 -12.294 1.189 0.174 1.00 0.00 C ATOM 306 OD1 ASN A 20 -12.213 1.034 1.395 1.00 0.00 O ATOM 307 ND2 ASN A 20 -13.036 0.404 -0.595 1.00 0.00 N ATOM 0 H ASN A 20 -9.982 4.850 0.369 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.571 2.917 1.285 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -12.244 3.167 -0.643 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.277 2.001 -1.525 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -13.567 -0.362 -0.180 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -13.076 0.566 -1.601 1.00 0.00 H new ATOM 314 N GLU A 21 -8.003 2.125 0.568 1.00 0.00 N ATOM 315 CA GLU A 21 -6.880 1.203 0.630 1.00 0.00 C ATOM 316 C GLU A 21 -6.359 1.087 2.053 1.00 0.00 C ATOM 317 O GLU A 21 -6.259 2.083 2.776 1.00 0.00 O ATOM 318 CB GLU A 21 -5.748 1.647 -0.300 1.00 0.00 C ATOM 319 CG GLU A 21 -6.048 1.433 -1.772 1.00 0.00 C ATOM 320 CD GLU A 21 -4.839 1.631 -2.662 1.00 0.00 C ATOM 321 OE1 GLU A 21 -4.356 2.776 -2.776 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.375 0.646 -3.268 1.00 0.00 O ATOM 0 H GLU A 21 -7.782 3.079 0.854 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.237 0.227 0.301 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.544 2.704 -0.130 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.841 1.101 -0.040 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.435 0.424 -1.914 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.834 2.122 -2.080 1.00 0.00 H new ATOM 329 N GLU A 22 -6.030 -0.132 2.448 1.00 0.00 N ATOM 330 CA GLU A 22 -5.497 -0.387 3.774 1.00 0.00 C ATOM 331 C GLU A 22 -4.022 -0.762 3.681 1.00 0.00 C ATOM 332 O GLU A 22 -3.557 -1.226 2.633 1.00 0.00 O ATOM 333 CB GLU A 22 -6.289 -1.506 4.461 1.00 0.00 C ATOM 334 CG GLU A 22 -6.066 -2.880 3.854 1.00 0.00 C ATOM 335 CD GLU A 22 -6.673 -3.988 4.688 1.00 0.00 C ATOM 336 OE1 GLU A 22 -6.252 -4.160 5.852 1.00 0.00 O ATOM 337 OE2 GLU A 22 -7.549 -4.716 4.175 1.00 0.00 O ATOM 0 H GLU A 22 -6.124 -0.964 1.865 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.592 0.520 4.371 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.015 -1.537 5.516 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.351 -1.267 4.414 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.497 -2.906 2.853 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.996 -3.056 3.745 1.00 0.00 H new ATOM 344 N LEU A 23 -3.289 -0.548 4.768 1.00 0.00 N ATOM 345 CA LEU A 23 -1.878 -0.904 4.824 1.00 0.00 C ATOM 346 C LEU A 23 -1.752 -2.379 5.150 1.00 0.00 C ATOM 347 O LEU A 23 -2.158 -2.828 6.223 1.00 0.00 O ATOM 348 CB LEU A 23 -1.151 -0.058 5.872 1.00 0.00 C ATOM 349 CG LEU A 23 0.294 0.330 5.531 1.00 0.00 C ATOM 350 CD1 LEU A 23 0.367 0.894 4.124 1.00 0.00 C ATOM 351 CD2 LEU A 23 0.815 1.345 6.536 1.00 0.00 C ATOM 0 H LEU A 23 -3.651 -0.128 5.624 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.417 -0.706 3.856 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.724 0.855 6.035 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.148 -0.605 6.815 1.00 0.00 H new ATOM 0 HG LEU A 23 0.919 -0.562 5.581 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.397 1.166 3.894 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.022 0.143 3.413 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.266 1.779 4.053 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.841 1.613 6.284 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.190 2.238 6.509 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.788 0.913 7.536 1.00 0.00 H new ATOM 363 N ILE A 24 -1.199 -3.122 4.216 1.00 0.00 N ATOM 364 CA ILE A 24 -1.200 -4.574 4.287 1.00 0.00 C ATOM 365 C ILE A 24 0.170 -5.117 4.684 1.00 0.00 C ATOM 366 O ILE A 24 0.265 -6.134 5.363 1.00 0.00 O ATOM 367 CB ILE A 24 -1.638 -5.191 2.937 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.436 -5.490 2.050 1.00 0.00 C ATOM 369 CG2 ILE A 24 -2.569 -4.233 2.223 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.651 -6.663 1.141 1.00 0.00 C ATOM 0 H ILE A 24 -0.738 -2.743 3.389 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.917 -4.859 5.057 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.152 -6.130 3.141 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.208 -4.610 1.449 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.433 -5.680 2.679 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.878 -4.667 1.272 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.448 -4.051 2.841 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.052 -3.291 2.041 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.242 -6.823 0.536 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.850 -7.554 1.737 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.501 -6.466 0.488 1.00 0.00 H new ATOM 382 N ALA A 25 1.228 -4.434 4.266 1.00 0.00 N ATOM 383 CA ALA A 25 2.579 -4.924 4.491 1.00 0.00 C ATOM 384 C ALA A 25 3.590 -3.812 4.322 1.00 0.00 C ATOM 385 O ALA A 25 3.250 -2.706 3.901 1.00 0.00 O ATOM 386 CB ALA A 25 2.890 -6.072 3.538 1.00 0.00 C ATOM 0 H ALA A 25 1.176 -3.543 3.772 1.00 0.00 H new ATOM 0 HA ALA A 25 2.644 -5.290 5.516 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.904 -6.429 3.717 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.184 -6.885 3.705 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.805 -5.724 2.509 1.00 0.00 H new ATOM 392 N LEU A 26 4.828 -4.117 4.649 1.00 0.00 N ATOM 393 CA LEU A 26 5.903 -3.154 4.581 1.00 0.00 C ATOM 394 C LEU A 26 7.015 -3.675 3.687 1.00 0.00 C ATOM 395 O LEU A 26 7.332 -4.866 3.691 1.00 0.00 O ATOM 396 CB LEU A 26 6.414 -2.867 5.989 1.00 0.00 C ATOM 397 CG LEU A 26 7.654 -1.979 6.092 1.00 0.00 C ATOM 398 CD1 LEU A 26 7.333 -0.564 5.641 1.00 0.00 C ATOM 399 CD2 LEU A 26 8.191 -1.979 7.514 1.00 0.00 C ATOM 0 H LEU A 26 5.116 -5.041 4.970 1.00 0.00 H new ATOM 0 HA LEU A 26 5.537 -2.223 4.148 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.610 -2.398 6.556 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.633 -3.818 6.474 1.00 0.00 H new ATOM 0 HG LEU A 26 8.424 -2.382 5.434 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.227 0.055 5.721 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.994 -0.580 4.605 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.547 -0.150 6.273 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.074 -1.342 7.570 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.426 -1.599 8.192 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.459 -2.996 7.802 1.00 0.00 H new ATOM 411 N CYS A 27 7.605 -2.773 2.936 1.00 0.00 N ATOM 412 CA CYS A 27 8.582 -3.127 1.922 1.00 0.00 C ATOM 413 C CYS A 27 9.852 -2.302 2.060 1.00 0.00 C ATOM 414 O CYS A 27 9.982 -1.497 2.985 1.00 0.00 O ATOM 415 CB CYS A 27 7.969 -2.936 0.534 1.00 0.00 C ATOM 416 SG CYS A 27 7.090 -4.392 -0.084 1.00 0.00 S ATOM 0 H CYS A 27 7.424 -1.772 3.008 1.00 0.00 H new ATOM 0 HA CYS A 27 8.856 -4.173 2.058 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.279 -2.093 0.565 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.760 -2.675 -0.169 1.00 0.00 H new ATOM 0 HG CYS A 27 5.828 -4.295 0.211 1.00 0.00 H new ATOM 422 N GLN A 28 10.789 -2.512 1.144 1.00 0.00 N ATOM 423 CA GLN A 28 12.034 -1.758 1.135 1.00 0.00 C ATOM 424 C GLN A 28 11.768 -0.316 0.722 1.00 0.00 C ATOM 425 O GLN A 28 10.658 0.020 0.297 1.00 0.00 O ATOM 426 CB GLN A 28 13.045 -2.394 0.183 1.00 0.00 C ATOM 427 CG GLN A 28 13.318 -3.860 0.476 1.00 0.00 C ATOM 428 CD GLN A 28 14.222 -4.511 -0.553 1.00 0.00 C ATOM 429 OE1 GLN A 28 13.754 -5.041 -1.561 1.00 0.00 O ATOM 430 NE2 GLN A 28 15.520 -4.491 -0.303 1.00 0.00 N ATOM 0 H GLN A 28 10.709 -3.201 0.396 1.00 0.00 H new ATOM 0 HA GLN A 28 12.451 -1.772 2.142 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.679 -2.299 -0.839 1.00 0.00 H new ATOM 0 HB3 GLN A 28 13.982 -1.840 0.239 1.00 0.00 H new ATOM 0 HG2 GLN A 28 13.775 -3.949 1.461 1.00 0.00 H new ATOM 0 HG3 GLN A 28 12.372 -4.400 0.514 1.00 0.00 H new ATOM 0 HE21 GLN A 28 15.869 -4.042 0.543 1.00 0.00 H new ATOM 0 HE22 GLN A 28 16.172 -4.925 -0.957 1.00 0.00 H new ATOM 439 N LYS A 29 12.789 0.530 0.854 1.00 0.00 N ATOM 440 CA LYS A 29 12.675 1.960 0.539 1.00 0.00 C ATOM 441 C LYS A 29 11.636 2.639 1.433 1.00 0.00 C ATOM 442 O LYS A 29 11.192 3.750 1.145 1.00 0.00 O ATOM 443 CB LYS A 29 12.284 2.159 -0.923 1.00 0.00 C ATOM 444 CG LYS A 29 13.270 1.576 -1.923 1.00 0.00 C ATOM 445 CD LYS A 29 12.823 1.828 -3.358 1.00 0.00 C ATOM 446 CE LYS A 29 11.451 1.230 -3.639 1.00 0.00 C ATOM 447 NZ LYS A 29 10.980 1.532 -5.018 1.00 0.00 N ATOM 0 H LYS A 29 13.714 0.250 1.180 1.00 0.00 H new ATOM 0 HA LYS A 29 13.650 2.414 0.719 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.306 1.707 -1.090 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.178 3.227 -1.116 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.254 2.017 -1.764 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.370 0.504 -1.755 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.797 2.901 -3.547 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.553 1.401 -4.046 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.491 0.150 -3.499 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.732 1.619 -2.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.043 1.106 -5.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.916 2.562 -5.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.652 1.139 -5.708 1.00 0.00 H new ATOM 461 N SER A 30 11.263 1.939 2.501 1.00 0.00 N ATOM 462 CA SER A 30 10.215 2.348 3.446 1.00 0.00 C ATOM 463 C SER A 30 8.850 2.481 2.761 1.00 0.00 C ATOM 464 O SER A 30 7.979 3.217 3.226 1.00 0.00 O ATOM 465 CB SER A 30 10.583 3.639 4.210 1.00 0.00 C ATOM 466 OG SER A 30 10.597 4.784 3.374 1.00 0.00 O ATOM 0 H SER A 30 11.691 1.045 2.744 1.00 0.00 H new ATOM 0 HA SER A 30 10.139 1.549 4.184 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.869 3.794 5.019 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.564 3.517 4.669 1.00 0.00 H new ATOM 0 HG SER A 30 10.549 4.505 2.436 1.00 0.00 H new ATOM 472 N LEU A 31 8.666 1.770 1.650 1.00 0.00 N ATOM 473 CA LEU A 31 7.372 1.693 0.989 1.00 0.00 C ATOM 474 C LEU A 31 6.474 0.703 1.717 1.00 0.00 C ATOM 475 O LEU A 31 6.962 -0.226 2.352 1.00 0.00 O ATOM 476 CB LEU A 31 7.552 1.258 -0.469 1.00 0.00 C ATOM 477 CG LEU A 31 7.882 2.373 -1.470 1.00 0.00 C ATOM 478 CD1 LEU A 31 6.624 3.118 -1.875 1.00 0.00 C ATOM 479 CD2 LEU A 31 8.891 3.359 -0.906 1.00 0.00 C ATOM 0 H LEU A 31 9.404 1.237 1.189 1.00 0.00 H new ATOM 0 HA LEU A 31 6.906 2.678 1.010 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.348 0.514 -0.509 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.637 0.764 -0.795 1.00 0.00 H new ATOM 0 HG LEU A 31 8.322 1.895 -2.345 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.880 3.904 -2.585 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.923 2.424 -2.339 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.164 3.562 -0.992 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.097 4.132 -1.646 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.486 3.818 -0.004 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.815 2.835 -0.662 1.00 0.00 H new ATOM 491 N LYS A 32 5.168 0.901 1.635 1.00 0.00 N ATOM 492 CA LYS A 32 4.231 -0.023 2.256 1.00 0.00 C ATOM 493 C LYS A 32 3.203 -0.508 1.251 1.00 0.00 C ATOM 494 O LYS A 32 2.773 0.237 0.373 1.00 0.00 O ATOM 495 CB LYS A 32 3.527 0.613 3.454 1.00 0.00 C ATOM 496 CG LYS A 32 4.385 0.686 4.705 1.00 0.00 C ATOM 497 CD LYS A 32 5.106 2.024 4.847 1.00 0.00 C ATOM 498 CE LYS A 32 4.191 3.139 5.348 1.00 0.00 C ATOM 499 NZ LYS A 32 3.252 3.632 4.303 1.00 0.00 N ATOM 0 H LYS A 32 4.735 1.686 1.149 1.00 0.00 H new ATOM 0 HA LYS A 32 4.808 -0.877 2.612 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.210 1.620 3.184 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.625 0.044 3.677 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.758 0.521 5.581 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.121 -0.118 4.684 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.942 1.909 5.536 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.525 2.310 3.882 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.618 2.776 6.202 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.800 3.970 5.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.998 4.620 4.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.709 3.574 3.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.392 3.047 4.305 1.00 0.00 H new ATOM 513 N CYS A 33 2.797 -1.751 1.396 1.00 0.00 N ATOM 514 CA CYS A 33 1.892 -2.366 0.455 1.00 0.00 C ATOM 515 C CYS A 33 0.458 -2.014 0.800 1.00 0.00 C ATOM 516 O CYS A 33 0.035 -2.159 1.946 1.00 0.00 O ATOM 517 CB CYS A 33 2.093 -3.875 0.470 1.00 0.00 C ATOM 518 SG CYS A 33 3.749 -4.392 -0.035 1.00 0.00 S ATOM 0 H CYS A 33 3.083 -2.358 2.164 1.00 0.00 H new ATOM 0 HA CYS A 33 2.102 -1.991 -0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.896 -4.249 1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.360 -4.337 -0.192 1.00 0.00 H new ATOM 0 HG CYS A 33 4.150 -3.655 -1.028 1.00 0.00 H new ATOM 524 N CYS A 34 -0.275 -1.530 -0.185 1.00 0.00 N ATOM 525 CA CYS A 34 -1.658 -1.145 0.017 1.00 0.00 C ATOM 526 C CYS A 34 -2.563 -1.936 -0.915 1.00 0.00 C ATOM 527 O CYS A 34 -2.250 -2.110 -2.092 1.00 0.00 O ATOM 528 CB CYS A 34 -1.823 0.354 -0.229 1.00 0.00 C ATOM 529 SG CYS A 34 -0.706 1.379 0.759 1.00 0.00 S ATOM 0 H CYS A 34 0.067 -1.394 -1.136 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.941 -1.365 1.046 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.653 0.561 -1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.852 0.638 -0.010 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.368 2.376 1.268 1.00 0.00 H new ATOM 535 N ARG A 35 -3.666 -2.435 -0.380 1.00 0.00 N ATOM 536 CA ARG A 35 -4.625 -3.177 -1.187 1.00 0.00 C ATOM 537 C ARG A 35 -5.962 -2.453 -1.193 1.00 0.00 C ATOM 538 O ARG A 35 -6.432 -1.988 -0.150 1.00 0.00 O ATOM 539 CB ARG A 35 -4.777 -4.621 -0.680 1.00 0.00 C ATOM 540 CG ARG A 35 -5.441 -4.752 0.685 1.00 0.00 C ATOM 541 CD ARG A 35 -5.127 -6.095 1.334 1.00 0.00 C ATOM 542 NE ARG A 35 -5.808 -6.262 2.616 1.00 0.00 N ATOM 543 CZ ARG A 35 -5.466 -7.169 3.530 1.00 0.00 C ATOM 544 NH1 ARG A 35 -4.447 -7.991 3.320 1.00 0.00 N ATOM 545 NH2 ARG A 35 -6.140 -7.243 4.665 1.00 0.00 N ATOM 0 H ARG A 35 -3.920 -2.341 0.604 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.253 -3.231 -2.210 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.359 -5.187 -1.407 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.790 -5.081 -0.634 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.102 -3.945 1.334 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.520 -4.642 0.578 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.422 -6.900 0.661 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.051 -6.182 1.482 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.594 -5.646 2.824 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.916 -7.933 2.451 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.195 -8.681 4.027 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.919 -6.607 4.838 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.881 -7.936 5.367 1.00 0.00 H new ATOM 559 N THR A 36 -6.554 -2.333 -2.369 1.00 0.00 N ATOM 560 CA THR A 36 -7.810 -1.624 -2.514 1.00 0.00 C ATOM 561 C THR A 36 -8.975 -2.537 -2.168 1.00 0.00 C ATOM 562 O THR A 36 -9.149 -3.598 -2.773 1.00 0.00 O ATOM 563 CB THR A 36 -7.984 -1.075 -3.940 1.00 0.00 C ATOM 564 OG1 THR A 36 -6.741 -0.527 -4.407 1.00 0.00 O ATOM 565 CG2 THR A 36 -9.053 0.007 -3.973 1.00 0.00 C ATOM 0 H THR A 36 -6.183 -2.719 -3.237 1.00 0.00 H new ATOM 0 HA THR A 36 -7.795 -0.780 -1.824 1.00 0.00 H new ATOM 0 HB THR A 36 -8.292 -1.896 -4.588 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.857 -0.180 -5.316 1.00 0.00 H new ATOM 0 HG21 THR A 36 -9.160 0.382 -4.991 1.00 0.00 H new ATOM 0 HG22 THR A 36 -10.003 -0.410 -3.638 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.763 0.825 -3.314 1.00 0.00 H new ATOM 573 N ILE A 37 -9.748 -2.131 -1.176 1.00 0.00 N ATOM 574 CA ILE A 37 -10.878 -2.905 -0.716 1.00 0.00 C ATOM 575 C ILE A 37 -11.946 -3.042 -1.788 1.00 0.00 C ATOM 576 O ILE A 37 -12.668 -2.097 -2.117 1.00 0.00 O ATOM 577 CB ILE A 37 -11.457 -2.287 0.561 1.00 0.00 C ATOM 578 CG1 ILE A 37 -10.414 -2.430 1.668 1.00 0.00 C ATOM 579 CG2 ILE A 37 -12.779 -2.945 0.945 1.00 0.00 C ATOM 580 CD1 ILE A 37 -10.636 -3.611 2.573 1.00 0.00 C ATOM 0 H ILE A 37 -9.607 -1.257 -0.670 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.524 -3.911 -0.490 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.678 -1.232 0.399 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.427 -2.515 1.213 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.411 -1.521 2.269 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -13.164 -2.484 1.855 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -13.500 -2.812 0.138 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -12.619 -4.009 1.117 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.853 -3.641 3.331 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -11.608 -3.520 3.058 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.608 -4.529 1.986 1.00 0.00 H new