USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=16 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 14 LYS NZ :NH3+ -175:sc= 0.479 (180deg=-0.963) USER MOD Set 1.2: A 17 CYS SG : rot -77:sc= 0.218! USER MOD Set 1.3: A 34 CYS SG : rot -155:sc= -2.62! USER MOD Set 2.1: A 6 CYS SG : rot -62:sc= 0.536 USER MOD Set 2.2: A 13 CYS SG : rot 13:sc= 2.48 USER MOD Set 2.3: A 27 CYS SG : rot -173:sc= 1.28 USER MOD Set 2.4: A 33 CYS SG : rot 87:sc= -1.47! USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 8 LYS NZ :NH3+ 170:sc=-0.00503 (180deg=-0.132) USER MOD Single : A 10 LYS NZ :NH3+ 166:sc= -0.025 (180deg=-0.189) USER MOD Single : A 12 THR OG1 : rot 33:sc= 0.144 USER MOD Single : A 15 ASN :FLIP amide:sc= -0.159 F(o=-1.3!,f=-0.16) USER MOD Single : A 16 ASN : amide:sc= -0.017 X(o=-0.017,f=-0.017) USER MOD Single : A 19 LYS NZ :NH3+ 166:sc= 1.11 (180deg=0.84) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 29 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0321) USER MOD Single : A 30 SER OG : rot 19:sc= 0.87 USER MOD Single : A 32 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0277) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 6 3.270 -9.184 -2.933 1.00 0.00 N ATOM 91 CA CYS A 6 2.388 -8.023 -3.011 1.00 0.00 C ATOM 92 C CYS A 6 1.554 -8.073 -4.292 1.00 0.00 C ATOM 93 O CYS A 6 0.327 -7.930 -4.263 1.00 0.00 O ATOM 94 CB CYS A 6 3.216 -6.732 -2.974 1.00 0.00 C ATOM 95 SG CYS A 6 2.244 -5.219 -2.852 1.00 0.00 S ATOM 0 HA CYS A 6 1.714 -8.038 -2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.899 -6.778 -2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.828 -6.683 -3.874 1.00 0.00 H new ATOM 0 HG CYS A 6 1.476 -5.111 -3.896 1.00 0.00 H new ATOM 101 N ASN A 7 2.234 -8.306 -5.410 1.00 0.00 N ATOM 102 CA ASN A 7 1.590 -8.370 -6.718 1.00 0.00 C ATOM 103 C ASN A 7 0.514 -9.445 -6.744 1.00 0.00 C ATOM 104 O ASN A 7 -0.629 -9.190 -7.126 1.00 0.00 O ATOM 105 CB ASN A 7 2.629 -8.671 -7.799 1.00 0.00 C ATOM 106 CG ASN A 7 2.050 -8.588 -9.201 1.00 0.00 C ATOM 107 OD1 ASN A 7 1.566 -9.578 -9.744 1.00 0.00 O ATOM 108 ND2 ASN A 7 2.097 -7.405 -9.794 1.00 0.00 N ATOM 0 H ASN A 7 3.243 -8.455 -5.436 1.00 0.00 H new ATOM 0 HA ASN A 7 1.125 -7.403 -6.912 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.457 -7.967 -7.709 1.00 0.00 H new ATOM 0 HB3 ASN A 7 3.039 -9.668 -7.637 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.723 -7.292 -10.736 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.507 -6.607 -9.309 1.00 0.00 H new ATOM 115 N LYS A 8 0.888 -10.641 -6.319 1.00 0.00 N ATOM 116 CA LYS A 8 0.004 -11.789 -6.347 1.00 0.00 C ATOM 117 C LYS A 8 -1.117 -11.671 -5.315 1.00 0.00 C ATOM 118 O LYS A 8 -2.168 -12.301 -5.451 1.00 0.00 O ATOM 119 CB LYS A 8 0.833 -13.043 -6.096 1.00 0.00 C ATOM 120 CG LYS A 8 1.921 -13.261 -7.136 1.00 0.00 C ATOM 121 CD LYS A 8 1.335 -13.600 -8.497 1.00 0.00 C ATOM 122 CE LYS A 8 2.387 -13.539 -9.593 1.00 0.00 C ATOM 123 NZ LYS A 8 3.600 -14.327 -9.252 1.00 0.00 N ATOM 0 H LYS A 8 1.816 -10.841 -5.945 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.474 -11.842 -7.325 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.291 -12.976 -5.109 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.173 -13.910 -6.083 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.533 -12.363 -7.216 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.579 -14.067 -6.812 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.898 -14.598 -8.467 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.527 -12.906 -8.729 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.962 -13.915 -10.524 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.668 -12.500 -9.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.215 -14.398 -10.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.116 -13.855 -8.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.320 -15.281 -8.947 1.00 0.00 H new ATOM 137 N LEU A 9 -0.887 -10.878 -4.278 1.00 0.00 N ATOM 138 CA LEU A 9 -1.881 -10.642 -3.254 1.00 0.00 C ATOM 139 C LEU A 9 -2.782 -9.467 -3.633 1.00 0.00 C ATOM 140 O LEU A 9 -3.765 -9.174 -2.950 1.00 0.00 O ATOM 141 CB LEU A 9 -1.152 -10.365 -1.953 1.00 0.00 C ATOM 142 CG LEU A 9 -1.984 -10.365 -0.685 1.00 0.00 C ATOM 143 CD1 LEU A 9 -2.647 -11.717 -0.465 1.00 0.00 C ATOM 144 CD2 LEU A 9 -1.077 -10.016 0.467 1.00 0.00 C ATOM 0 H LEU A 9 -0.007 -10.384 -4.128 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.523 -11.516 -3.145 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.364 -11.109 -1.841 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.664 -9.394 -2.038 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.784 -9.629 -0.767 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.237 -11.688 0.451 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.298 -11.945 -1.309 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.881 -12.488 -0.379 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.652 -10.009 1.393 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.280 -10.756 0.540 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.642 -9.030 0.302 1.00 0.00 H new ATOM 156 N LYS A 10 -2.424 -8.807 -4.738 1.00 0.00 N ATOM 157 CA LYS A 10 -3.187 -7.681 -5.279 1.00 0.00 C ATOM 158 C LYS A 10 -3.097 -6.470 -4.364 1.00 0.00 C ATOM 159 O LYS A 10 -4.083 -5.773 -4.123 1.00 0.00 O ATOM 160 CB LYS A 10 -4.655 -8.051 -5.546 1.00 0.00 C ATOM 161 CG LYS A 10 -4.871 -8.842 -6.831 1.00 0.00 C ATOM 162 CD LYS A 10 -4.363 -10.275 -6.730 1.00 0.00 C ATOM 163 CE LYS A 10 -5.187 -11.107 -5.758 1.00 0.00 C ATOM 164 NZ LYS A 10 -6.588 -11.289 -6.223 1.00 0.00 N ATOM 0 H LYS A 10 -1.594 -9.040 -5.283 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.737 -7.424 -6.238 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.031 -8.634 -4.705 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.247 -7.137 -5.590 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.934 -8.854 -7.072 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.363 -8.338 -7.653 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.389 -10.739 -7.716 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.322 -10.268 -6.408 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.719 -12.083 -5.630 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.190 -10.624 -4.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.042 -12.043 -5.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.114 -10.401 -6.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.588 -11.550 -7.230 1.00 0.00 H new ATOM 178 N GLY A 11 -1.903 -6.235 -3.850 1.00 0.00 N ATOM 179 CA GLY A 11 -1.647 -5.049 -3.070 1.00 0.00 C ATOM 180 C GLY A 11 -0.655 -4.151 -3.770 1.00 0.00 C ATOM 181 O GLY A 11 -0.033 -4.562 -4.753 1.00 0.00 O ATOM 0 H GLY A 11 -1.099 -6.853 -3.962 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.579 -4.509 -2.904 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.262 -5.329 -2.089 1.00 0.00 H new ATOM 185 N THR A 12 -0.490 -2.939 -3.280 1.00 0.00 N ATOM 186 CA THR A 12 0.442 -2.008 -3.883 1.00 0.00 C ATOM 187 C THR A 12 1.375 -1.404 -2.845 1.00 0.00 C ATOM 188 O THR A 12 0.928 -0.930 -1.800 1.00 0.00 O ATOM 189 CB THR A 12 -0.306 -0.887 -4.626 1.00 0.00 C ATOM 190 OG1 THR A 12 -1.495 -0.513 -3.910 1.00 0.00 O ATOM 191 CG2 THR A 12 -0.667 -1.326 -6.034 1.00 0.00 C ATOM 0 H THR A 12 -0.988 -2.576 -2.467 1.00 0.00 H new ATOM 0 HA THR A 12 1.042 -2.570 -4.599 1.00 0.00 H new ATOM 0 HB THR A 12 0.355 -0.022 -4.687 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.341 -0.611 -2.947 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.195 -0.519 -6.542 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.242 -1.568 -6.584 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.308 -2.207 -5.988 1.00 0.00 H new ATOM 199 N CYS A 13 2.672 -1.432 -3.122 1.00 0.00 N ATOM 200 CA CYS A 13 3.639 -0.823 -2.222 1.00 0.00 C ATOM 201 C CYS A 13 3.742 0.659 -2.523 1.00 0.00 C ATOM 202 O CYS A 13 4.424 1.071 -3.460 1.00 0.00 O ATOM 203 CB CYS A 13 5.020 -1.471 -2.343 1.00 0.00 C ATOM 204 SG CYS A 13 4.992 -3.278 -2.369 1.00 0.00 S ATOM 0 H CYS A 13 3.074 -1.865 -3.953 1.00 0.00 H new ATOM 0 HA CYS A 13 3.291 -0.978 -1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.498 -1.113 -3.255 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.638 -1.141 -1.508 1.00 0.00 H new ATOM 0 HG CYS A 13 3.773 -3.690 -2.555 1.00 0.00 H new ATOM 210 N LYS A 14 3.053 1.455 -1.735 1.00 0.00 N ATOM 211 CA LYS A 14 3.058 2.891 -1.923 1.00 0.00 C ATOM 212 C LYS A 14 3.591 3.614 -0.707 1.00 0.00 C ATOM 213 O LYS A 14 3.929 2.992 0.303 1.00 0.00 O ATOM 214 CB LYS A 14 1.667 3.415 -2.279 1.00 0.00 C ATOM 215 CG LYS A 14 0.498 2.606 -1.730 1.00 0.00 C ATOM 216 CD LYS A 14 0.071 3.019 -0.327 1.00 0.00 C ATOM 217 CE LYS A 14 1.048 2.575 0.740 1.00 0.00 C ATOM 218 NZ LYS A 14 0.731 3.165 2.071 1.00 0.00 N ATOM 0 H LYS A 14 2.480 1.132 -0.955 1.00 0.00 H new ATOM 0 HA LYS A 14 3.727 3.094 -2.759 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.580 4.439 -1.915 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.580 3.454 -3.365 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.352 2.710 -2.404 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.771 1.551 -1.721 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.033 4.103 -0.289 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.911 2.597 -0.112 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.034 1.488 0.813 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.058 2.862 0.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.472 2.903 2.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.686 4.201 1.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.186 2.803 2.401 1.00 0.00 H new ATOM 232 N ASN A 15 3.688 4.918 -0.819 1.00 0.00 N ATOM 233 CA ASN A 15 4.011 5.750 0.315 1.00 0.00 C ATOM 234 C ASN A 15 2.755 5.958 1.146 1.00 0.00 C ATOM 235 O ASN A 15 2.704 5.623 2.329 1.00 0.00 O ATOM 236 CB ASN A 15 4.524 7.096 -0.156 1.00 0.00 C ATOM 237 CG ASN A 15 5.359 7.817 0.887 1.00 0.00 C ATOM 238 OD1 ASN A 15 6.139 7.075 1.662 1.00 0.00 O flip ATOM 239 ND2 ASN A 15 5.326 9.041 0.975 1.00 0.00 N flip ATOM 0 H ASN A 15 3.547 5.428 -1.691 1.00 0.00 H new ATOM 0 HA ASN A 15 4.783 5.264 0.912 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.122 6.955 -1.056 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.677 7.724 -0.431 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.714 9.580 0.362 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.911 9.519 1.661 1.00 0.00 H new ATOM 246 N ASN A 16 1.716 6.448 0.480 1.00 0.00 N ATOM 247 CA ASN A 16 0.471 6.826 1.150 1.00 0.00 C ATOM 248 C ASN A 16 -0.700 6.054 0.558 1.00 0.00 C ATOM 249 O ASN A 16 -0.769 5.856 -0.655 1.00 0.00 O ATOM 250 CB ASN A 16 0.234 8.337 1.021 1.00 0.00 C ATOM 251 CG ASN A 16 -0.100 8.768 -0.398 1.00 0.00 C ATOM 252 OD1 ASN A 16 -1.269 8.881 -0.767 1.00 0.00 O ATOM 253 ND2 ASN A 16 0.922 8.989 -1.207 1.00 0.00 N ATOM 0 H ASN A 16 1.709 6.595 -0.529 1.00 0.00 H new ATOM 0 HA ASN A 16 0.554 6.577 2.208 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.580 8.629 1.684 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.125 8.869 1.356 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.756 9.264 -2.175 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.877 8.885 -0.863 1.00 0.00 H new ATOM 260 N CYS A 17 -1.606 5.602 1.417 1.00 0.00 N ATOM 261 CA CYS A 17 -2.710 4.750 0.990 1.00 0.00 C ATOM 262 C CYS A 17 -3.727 5.542 0.182 1.00 0.00 C ATOM 263 O CYS A 17 -4.161 6.623 0.589 1.00 0.00 O ATOM 264 CB CYS A 17 -3.386 4.111 2.203 1.00 0.00 C ATOM 265 SG CYS A 17 -2.228 3.362 3.371 1.00 0.00 S ATOM 0 H CYS A 17 -1.598 5.812 2.415 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.305 3.963 0.354 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.972 4.869 2.722 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.085 3.349 1.858 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.812 2.224 2.900 1.00 0.00 H new ATOM 271 N GLY A 18 -4.099 4.990 -0.960 1.00 0.00 N ATOM 272 CA GLY A 18 -5.027 5.652 -1.845 1.00 0.00 C ATOM 273 C GLY A 18 -6.463 5.283 -1.555 1.00 0.00 C ATOM 274 O GLY A 18 -6.786 4.851 -0.446 1.00 0.00 O ATOM 0 H GLY A 18 -3.769 4.084 -1.292 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.906 6.731 -1.752 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.789 5.392 -2.877 1.00 0.00 H new ATOM 278 N LYS A 19 -7.317 5.472 -2.552 1.00 0.00 N ATOM 279 CA LYS A 19 -8.746 5.183 -2.441 1.00 0.00 C ATOM 280 C LYS A 19 -9.025 3.792 -1.860 1.00 0.00 C ATOM 281 O LYS A 19 -8.582 2.779 -2.396 1.00 0.00 O ATOM 282 CB LYS A 19 -9.422 5.349 -3.814 1.00 0.00 C ATOM 283 CG LYS A 19 -8.575 4.902 -5.007 1.00 0.00 C ATOM 284 CD LYS A 19 -8.544 3.391 -5.176 1.00 0.00 C ATOM 285 CE LYS A 19 -7.498 2.956 -6.190 1.00 0.00 C ATOM 286 NZ LYS A 19 -6.113 3.272 -5.742 1.00 0.00 N ATOM 0 H LYS A 19 -7.040 5.831 -3.465 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.171 5.901 -1.739 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.353 4.782 -3.815 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.687 6.398 -3.948 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.968 5.356 -5.916 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.557 5.270 -4.882 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.335 2.922 -4.214 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.526 3.041 -5.494 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.586 1.883 -6.363 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.691 3.449 -7.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.431 2.757 -6.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.945 4.295 -5.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.995 2.985 -4.749 1.00 0.00 H new ATOM 300 N ASN A 20 -9.744 3.774 -0.735 1.00 0.00 N ATOM 301 CA ASN A 20 -10.190 2.531 -0.094 1.00 0.00 C ATOM 302 C ASN A 20 -9.034 1.553 0.112 1.00 0.00 C ATOM 303 O ASN A 20 -9.150 0.368 -0.193 1.00 0.00 O ATOM 304 CB ASN A 20 -11.290 1.858 -0.926 1.00 0.00 C ATOM 305 CG ASN A 20 -12.536 2.713 -1.073 1.00 0.00 C ATOM 306 OD1 ASN A 20 -12.881 3.500 -0.190 1.00 0.00 O ATOM 307 ND2 ASN A 20 -13.224 2.562 -2.194 1.00 0.00 N ATOM 0 H ASN A 20 -10.034 4.619 -0.242 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.588 2.800 0.884 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.897 1.626 -1.916 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.560 0.910 -0.460 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -14.072 3.108 -2.350 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -12.906 1.900 -2.902 1.00 0.00 H new ATOM 314 N GLU A 21 -7.923 2.046 0.633 1.00 0.00 N ATOM 315 CA GLU A 21 -6.736 1.219 0.799 1.00 0.00 C ATOM 316 C GLU A 21 -6.311 1.131 2.255 1.00 0.00 C ATOM 317 O GLU A 21 -6.321 2.129 2.982 1.00 0.00 O ATOM 318 CB GLU A 21 -5.589 1.772 -0.050 1.00 0.00 C ATOM 319 CG GLU A 21 -5.676 1.378 -1.515 1.00 0.00 C ATOM 320 CD GLU A 21 -4.663 2.095 -2.382 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.583 2.461 -1.875 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.942 2.293 -3.584 1.00 0.00 O ATOM 0 H GLU A 21 -7.816 3.010 0.948 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.983 0.212 0.464 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.582 2.859 0.026 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.642 1.418 0.358 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.527 0.302 -1.606 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.679 1.593 -1.884 1.00 0.00 H new ATOM 329 N GLU A 22 -5.949 -0.072 2.676 1.00 0.00 N ATOM 330 CA GLU A 22 -5.456 -0.293 4.024 1.00 0.00 C ATOM 331 C GLU A 22 -4.066 -0.922 3.989 1.00 0.00 C ATOM 332 O GLU A 22 -3.725 -1.632 3.042 1.00 0.00 O ATOM 333 CB GLU A 22 -6.416 -1.187 4.807 1.00 0.00 C ATOM 334 CG GLU A 22 -6.656 -2.551 4.182 1.00 0.00 C ATOM 335 CD GLU A 22 -7.377 -3.492 5.126 1.00 0.00 C ATOM 336 OE1 GLU A 22 -8.531 -3.196 5.504 1.00 0.00 O ATOM 337 OE2 GLU A 22 -6.781 -4.521 5.517 1.00 0.00 O ATOM 0 H GLU A 22 -5.988 -0.912 2.099 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.391 0.673 4.525 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.023 -1.327 5.814 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.372 -0.673 4.906 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.242 -2.433 3.270 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.701 -2.990 3.893 1.00 0.00 H new ATOM 344 N LEU A 23 -3.272 -0.651 5.021 1.00 0.00 N ATOM 345 CA LEU A 23 -1.910 -1.166 5.111 1.00 0.00 C ATOM 346 C LEU A 23 -1.942 -2.631 5.531 1.00 0.00 C ATOM 347 O LEU A 23 -2.567 -2.986 6.533 1.00 0.00 O ATOM 348 CB LEU A 23 -1.108 -0.340 6.122 1.00 0.00 C ATOM 349 CG LEU A 23 0.392 -0.223 5.869 1.00 0.00 C ATOM 350 CD1 LEU A 23 0.994 0.814 6.799 1.00 0.00 C ATOM 351 CD2 LEU A 23 1.076 -1.551 6.074 1.00 0.00 C ATOM 0 H LEU A 23 -3.552 -0.072 5.813 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.429 -1.089 4.136 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.528 0.665 6.151 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.254 -0.775 7.111 1.00 0.00 H new ATOM 0 HG LEU A 23 0.542 0.087 4.835 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.065 0.892 6.612 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.523 1.781 6.620 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.827 0.515 7.834 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.145 -1.442 5.888 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.918 -1.887 7.099 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.660 -2.285 5.384 1.00 0.00 H new ATOM 363 N ILE A 24 -1.271 -3.475 4.762 1.00 0.00 N ATOM 364 CA ILE A 24 -1.308 -4.912 4.993 1.00 0.00 C ATOM 365 C ILE A 24 0.096 -5.465 5.251 1.00 0.00 C ATOM 366 O ILE A 24 0.255 -6.485 5.913 1.00 0.00 O ATOM 367 CB ILE A 24 -1.971 -5.648 3.795 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.970 -5.923 2.675 1.00 0.00 C ATOM 369 CG2 ILE A 24 -3.114 -4.815 3.251 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.527 -7.367 2.603 1.00 0.00 C ATOM 0 H ILE A 24 -0.693 -3.190 3.971 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.912 -5.090 5.883 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.343 -6.605 4.160 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.417 -5.640 1.722 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.095 -5.289 2.817 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.576 -5.335 2.411 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.856 -4.660 4.034 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.734 -3.850 2.915 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.183 -7.489 1.785 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.051 -7.649 3.542 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.393 -8.005 2.430 1.00 0.00 H new ATOM 382 N ALA A 25 1.116 -4.784 4.740 1.00 0.00 N ATOM 383 CA ALA A 25 2.493 -5.235 4.898 1.00 0.00 C ATOM 384 C ALA A 25 3.455 -4.083 4.711 1.00 0.00 C ATOM 385 O ALA A 25 3.105 -3.058 4.134 1.00 0.00 O ATOM 386 CB ALA A 25 2.804 -6.347 3.906 1.00 0.00 C ATOM 0 H ALA A 25 1.015 -3.917 4.212 1.00 0.00 H new ATOM 0 HA ALA A 25 2.612 -5.625 5.909 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.836 -6.673 4.037 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.133 -7.188 4.080 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.666 -5.977 2.890 1.00 0.00 H new ATOM 392 N LEU A 26 4.662 -4.258 5.205 1.00 0.00 N ATOM 393 CA LEU A 26 5.687 -3.239 5.109 1.00 0.00 C ATOM 394 C LEU A 26 6.771 -3.680 4.136 1.00 0.00 C ATOM 395 O LEU A 26 7.154 -4.851 4.106 1.00 0.00 O ATOM 396 CB LEU A 26 6.269 -2.967 6.493 1.00 0.00 C ATOM 397 CG LEU A 26 5.341 -2.223 7.462 1.00 0.00 C ATOM 398 CD1 LEU A 26 5.972 -2.146 8.844 1.00 0.00 C ATOM 399 CD2 LEU A 26 5.021 -0.823 6.949 1.00 0.00 C ATOM 0 H LEU A 26 4.961 -5.108 5.683 1.00 0.00 H new ATOM 0 HA LEU A 26 5.249 -2.315 4.730 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.550 -3.919 6.944 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.185 -2.387 6.376 1.00 0.00 H new ATOM 0 HG LEU A 26 4.407 -2.781 7.531 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.302 -1.615 9.521 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.146 -3.154 9.221 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.921 -1.614 8.782 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.362 -0.319 7.655 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.945 -0.254 6.845 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.528 -0.895 5.980 1.00 0.00 H new ATOM 411 N CYS A 27 7.255 -2.743 3.339 1.00 0.00 N ATOM 412 CA CYS A 27 8.208 -3.041 2.282 1.00 0.00 C ATOM 413 C CYS A 27 9.433 -2.134 2.388 1.00 0.00 C ATOM 414 O CYS A 27 9.554 -1.347 3.328 1.00 0.00 O ATOM 415 CB CYS A 27 7.524 -2.864 0.922 1.00 0.00 C ATOM 416 SG CYS A 27 6.207 -4.061 0.598 1.00 0.00 S ATOM 0 H CYS A 27 7.000 -1.758 3.405 1.00 0.00 H new ATOM 0 HA CYS A 27 8.546 -4.072 2.385 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.109 -1.858 0.864 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.275 -2.944 0.136 1.00 0.00 H new ATOM 0 HG CYS A 27 5.788 -3.925 -0.625 1.00 0.00 H new ATOM 422 N GLN A 28 10.344 -2.256 1.433 1.00 0.00 N ATOM 423 CA GLN A 28 11.538 -1.420 1.401 1.00 0.00 C ATOM 424 C GLN A 28 11.286 -0.159 0.585 1.00 0.00 C ATOM 425 O GLN A 28 10.238 -0.026 -0.048 1.00 0.00 O ATOM 426 CB GLN A 28 12.717 -2.182 0.806 1.00 0.00 C ATOM 427 CG GLN A 28 13.031 -3.486 1.515 1.00 0.00 C ATOM 428 CD GLN A 28 14.186 -4.225 0.874 1.00 0.00 C ATOM 429 OE1 GLN A 28 14.413 -4.116 -0.332 1.00 0.00 O ATOM 430 NE2 GLN A 28 14.918 -4.984 1.669 1.00 0.00 N ATOM 0 H GLN A 28 10.280 -2.927 0.668 1.00 0.00 H new ATOM 0 HA GLN A 28 11.778 -1.142 2.427 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.508 -2.392 -0.243 1.00 0.00 H new ATOM 0 HB3 GLN A 28 13.600 -1.544 0.834 1.00 0.00 H new ATOM 0 HG2 GLN A 28 13.268 -3.281 2.559 1.00 0.00 H new ATOM 0 HG3 GLN A 28 12.146 -4.123 1.508 1.00 0.00 H new ATOM 0 HE21 GLN A 28 14.695 -5.046 2.662 1.00 0.00 H new ATOM 0 HE22 GLN A 28 15.706 -5.508 1.290 1.00 0.00 H new ATOM 439 N LYS A 29 12.255 0.758 0.608 1.00 0.00 N ATOM 440 CA LYS A 29 12.188 2.009 -0.156 1.00 0.00 C ATOM 441 C LYS A 29 11.055 2.891 0.341 1.00 0.00 C ATOM 442 O LYS A 29 10.377 3.556 -0.448 1.00 0.00 O ATOM 443 CB LYS A 29 11.969 1.732 -1.631 1.00 0.00 C ATOM 444 CG LYS A 29 13.004 0.817 -2.260 1.00 0.00 C ATOM 445 CD LYS A 29 12.677 0.529 -3.718 1.00 0.00 C ATOM 446 CE LYS A 29 11.297 -0.096 -3.880 1.00 0.00 C ATOM 447 NZ LYS A 29 11.205 -1.427 -3.228 1.00 0.00 N ATOM 0 H LYS A 29 13.109 0.656 1.156 1.00 0.00 H new ATOM 0 HA LYS A 29 13.140 2.521 -0.015 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.982 1.288 -1.762 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.966 2.680 -2.169 1.00 0.00 H new ATOM 0 HG2 LYS A 29 13.989 1.278 -2.191 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.050 -0.119 -1.704 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.725 1.455 -4.290 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.430 -0.141 -4.133 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.546 0.569 -3.453 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.067 -0.196 -4.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.278 -1.852 -3.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.958 -2.045 -3.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.314 -1.318 -2.199 1.00 0.00 H new ATOM 461 N SER A 30 10.858 2.867 1.646 1.00 0.00 N ATOM 462 CA SER A 30 9.773 3.589 2.321 1.00 0.00 C ATOM 463 C SER A 30 8.414 3.258 1.698 1.00 0.00 C ATOM 464 O SER A 30 7.488 4.073 1.704 1.00 0.00 O ATOM 465 CB SER A 30 10.028 5.108 2.343 1.00 0.00 C ATOM 466 OG SER A 30 10.282 5.631 1.050 1.00 0.00 O ATOM 0 H SER A 30 11.452 2.339 2.285 1.00 0.00 H new ATOM 0 HA SER A 30 9.752 3.251 3.357 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.163 5.613 2.773 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.877 5.322 2.992 1.00 0.00 H new ATOM 0 HG SER A 30 9.952 5.004 0.373 1.00 0.00 H new ATOM 472 N LEU A 31 8.307 2.047 1.163 1.00 0.00 N ATOM 473 CA LEU A 31 7.065 1.566 0.590 1.00 0.00 C ATOM 474 C LEU A 31 6.447 0.527 1.505 1.00 0.00 C ATOM 475 O LEU A 31 7.148 -0.144 2.251 1.00 0.00 O ATOM 476 CB LEU A 31 7.300 0.963 -0.805 1.00 0.00 C ATOM 477 CG LEU A 31 7.724 1.960 -1.881 1.00 0.00 C ATOM 478 CD1 LEU A 31 7.926 1.249 -3.209 1.00 0.00 C ATOM 479 CD2 LEU A 31 6.681 3.051 -2.017 1.00 0.00 C ATOM 0 H LEU A 31 9.076 1.378 1.116 1.00 0.00 H new ATOM 0 HA LEU A 31 6.384 2.410 0.486 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.066 0.191 -0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.383 0.470 -1.130 1.00 0.00 H new ATOM 0 HG LEU A 31 8.670 2.415 -1.587 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.228 1.972 -3.967 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.702 0.491 -3.101 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.993 0.773 -3.513 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.992 3.758 -2.787 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.725 2.608 -2.296 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.575 3.574 -1.066 1.00 0.00 H new ATOM 491 N LYS A 32 5.133 0.439 1.490 1.00 0.00 N ATOM 492 CA LYS A 32 4.434 -0.605 2.203 1.00 0.00 C ATOM 493 C LYS A 32 3.165 -0.992 1.459 1.00 0.00 C ATOM 494 O LYS A 32 2.580 -0.173 0.748 1.00 0.00 O ATOM 495 CB LYS A 32 4.142 -0.163 3.637 1.00 0.00 C ATOM 496 CG LYS A 32 3.185 1.012 3.805 1.00 0.00 C ATOM 497 CD LYS A 32 3.801 2.344 3.384 1.00 0.00 C ATOM 498 CE LYS A 32 5.070 2.672 4.164 1.00 0.00 C ATOM 499 NZ LYS A 32 4.821 2.796 5.624 1.00 0.00 N ATOM 0 H LYS A 32 4.525 1.085 0.987 1.00 0.00 H new ATOM 0 HA LYS A 32 5.067 -1.491 2.255 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.734 -1.015 4.180 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.088 0.096 4.113 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.287 0.830 3.215 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.874 1.075 4.848 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.030 2.314 2.319 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.072 3.141 3.531 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.812 1.893 3.990 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.493 3.604 3.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.689 3.118 6.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.060 3.485 5.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.540 1.871 6.008 1.00 0.00 H new ATOM 513 N CYS A 33 2.753 -2.242 1.622 1.00 0.00 N ATOM 514 CA CYS A 33 1.670 -2.799 0.833 1.00 0.00 C ATOM 515 C CYS A 33 0.326 -2.339 1.353 1.00 0.00 C ATOM 516 O CYS A 33 0.002 -2.534 2.522 1.00 0.00 O ATOM 517 CB CYS A 33 1.714 -4.324 0.862 1.00 0.00 C ATOM 518 SG CYS A 33 0.593 -5.116 -0.315 1.00 0.00 S ATOM 0 H CYS A 33 3.157 -2.890 2.298 1.00 0.00 H new ATOM 0 HA CYS A 33 1.798 -2.447 -0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.733 -4.652 0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.468 -4.665 1.868 1.00 0.00 H new ATOM 0 HG CYS A 33 1.189 -5.244 -1.463 1.00 0.00 H new ATOM 524 N CYS A 34 -0.440 -1.717 0.482 1.00 0.00 N ATOM 525 CA CYS A 34 -1.816 -1.392 0.773 1.00 0.00 C ATOM 526 C CYS A 34 -2.708 -1.949 -0.319 1.00 0.00 C ATOM 527 O CYS A 34 -2.377 -1.876 -1.505 1.00 0.00 O ATOM 528 CB CYS A 34 -1.999 0.115 0.916 1.00 0.00 C ATOM 529 SG CYS A 34 -1.143 0.807 2.347 1.00 0.00 S ATOM 0 H CYS A 34 -0.126 -1.424 -0.443 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.097 -1.846 1.723 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.636 0.605 0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.063 0.339 0.995 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.726 1.911 2.709 1.00 0.00 H new ATOM 535 N ARG A 35 -3.817 -2.536 0.086 1.00 0.00 N ATOM 536 CA ARG A 35 -4.716 -3.189 -0.848 1.00 0.00 C ATOM 537 C ARG A 35 -5.964 -2.345 -1.058 1.00 0.00 C ATOM 538 O ARG A 35 -6.516 -1.791 -0.099 1.00 0.00 O ATOM 539 CB ARG A 35 -5.094 -4.576 -0.321 1.00 0.00 C ATOM 540 CG ARG A 35 -3.890 -5.462 -0.037 1.00 0.00 C ATOM 541 CD ARG A 35 -4.298 -6.763 0.635 1.00 0.00 C ATOM 542 NE ARG A 35 -4.834 -7.734 -0.322 1.00 0.00 N ATOM 543 CZ ARG A 35 -5.331 -8.922 0.020 1.00 0.00 C ATOM 544 NH1 ARG A 35 -5.387 -9.279 1.298 1.00 0.00 N ATOM 545 NH2 ARG A 35 -5.779 -9.747 -0.916 1.00 0.00 N ATOM 0 H ARG A 35 -4.119 -2.575 1.060 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.210 -3.301 -1.807 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.677 -4.463 0.593 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.736 -5.071 -1.049 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.371 -5.681 -0.970 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.187 -4.927 0.601 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.435 -7.194 1.143 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.047 -6.556 1.399 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.826 -7.485 -1.311 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.049 -8.643 2.020 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.768 -10.189 1.557 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.743 -9.472 -1.898 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.160 -10.657 -0.655 1.00 0.00 H new ATOM 559 N THR A 36 -6.378 -2.231 -2.317 1.00 0.00 N ATOM 560 CA THR A 36 -7.598 -1.525 -2.666 1.00 0.00 C ATOM 561 C THR A 36 -8.808 -2.393 -2.347 1.00 0.00 C ATOM 562 O THR A 36 -9.122 -3.350 -3.061 1.00 0.00 O ATOM 563 CB THR A 36 -7.609 -1.131 -4.155 1.00 0.00 C ATOM 564 OG1 THR A 36 -6.444 -0.352 -4.455 1.00 0.00 O ATOM 565 CG2 THR A 36 -8.859 -0.332 -4.499 1.00 0.00 C ATOM 0 H THR A 36 -5.879 -2.623 -3.115 1.00 0.00 H new ATOM 0 HA THR A 36 -7.642 -0.610 -2.075 1.00 0.00 H new ATOM 0 HB THR A 36 -7.608 -2.043 -4.752 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.452 -0.104 -5.403 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.842 -0.067 -5.556 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.744 -0.933 -4.290 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.887 0.576 -3.897 1.00 0.00 H new ATOM 573 N ILE A 37 -9.463 -2.058 -1.255 1.00 0.00 N ATOM 574 CA ILE A 37 -10.573 -2.828 -0.744 1.00 0.00 C ATOM 575 C ILE A 37 -11.848 -2.527 -1.514 1.00 0.00 C ATOM 576 O ILE A 37 -12.387 -1.421 -1.450 1.00 0.00 O ATOM 577 CB ILE A 37 -10.771 -2.519 0.745 1.00 0.00 C ATOM 578 CG1 ILE A 37 -9.426 -2.657 1.465 1.00 0.00 C ATOM 579 CG2 ILE A 37 -11.819 -3.436 1.353 1.00 0.00 C ATOM 580 CD1 ILE A 37 -8.804 -4.030 1.328 1.00 0.00 C ATOM 0 H ILE A 37 -9.237 -1.237 -0.694 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.346 -3.887 -0.869 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.133 -1.497 0.860 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -8.734 -1.913 1.071 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.565 -2.434 2.523 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -11.942 -3.198 2.410 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.769 -3.296 0.837 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.499 -4.473 1.250 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -7.854 -4.054 1.863 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.476 -4.778 1.749 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.633 -4.248 0.274 1.00 0.00 H new