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 19 LYS NZ :NH3+ -129:sc= 0.0353 (180deg=-0.333) USER MOD Set 1.2: A 36 THR OG1 : rot 12:sc= 0.504 USER MOD Set 2.1: A 17 CYS SG : rot -84:sc= 1.51 USER MOD Set 2.2: A 34 CYS SG : rot -137:sc= -0.174! USER MOD Set 3.1: A 15 ASN : amide:sc= 0 X(o=-0.02,f=0.0034) USER MOD Set 3.2: A 16 ASN : amide:sc= -0.0203 X(o=-0.02,f=0.0034) USER MOD Set 4.1: A 6 CYS SG : rot -71:sc= -3.13! USER MOD Set 4.2: A 27 CYS SG : rot -120:sc= 0.973 USER MOD Set 4.3: A 33 CYS SG : rot 21:sc= 0.102 USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -154:sc= 0.00663 (180deg=-0.215) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 52:sc= 0.205 USER MOD Single : A 14 LYS NZ :NH3+ -174:sc= 1.22 (180deg=1.15) USER MOD Single : A 20 ASN : amide:sc= -2.2 X(o=-2.2,f=-2.5) USER MOD Single : A 28 GLN : amide:sc= -0.166 X(o=-0.17,f=-0.044) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -50:sc= 0.733 USER MOD Single : A 32 LYS NZ :NH3+ -169:sc= -0.0121 (180deg=-0.152) USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 6 0.976 -9.736 -1.245 1.00 0.00 N ATOM 91 CA CYS A 6 0.548 -8.460 -1.814 1.00 0.00 C ATOM 92 C CYS A 6 0.286 -8.599 -3.311 1.00 0.00 C ATOM 93 O CYS A 6 -0.694 -8.066 -3.832 1.00 0.00 O ATOM 94 CB CYS A 6 1.610 -7.377 -1.569 1.00 0.00 C ATOM 95 SG CYS A 6 1.122 -5.719 -2.099 1.00 0.00 S ATOM 0 HA CYS A 6 -0.378 -8.164 -1.321 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.846 -7.350 -0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.525 -7.658 -2.091 1.00 0.00 H new ATOM 0 HG CYS A 6 1.094 -5.669 -3.398 1.00 0.00 H new ATOM 101 N ASN A 7 1.164 -9.328 -3.992 1.00 0.00 N ATOM 102 CA ASN A 7 1.028 -9.571 -5.426 1.00 0.00 C ATOM 103 C ASN A 7 -0.269 -10.309 -5.715 1.00 0.00 C ATOM 104 O ASN A 7 -0.987 -9.993 -6.665 1.00 0.00 O ATOM 105 CB ASN A 7 2.207 -10.394 -5.936 1.00 0.00 C ATOM 106 CG ASN A 7 2.201 -10.553 -7.447 1.00 0.00 C ATOM 107 OD1 ASN A 7 1.711 -9.692 -8.176 1.00 0.00 O ATOM 108 ND2 ASN A 7 2.743 -11.659 -7.928 1.00 0.00 N ATOM 0 H ASN A 7 1.984 -9.764 -3.571 1.00 0.00 H new ATOM 0 HA ASN A 7 1.014 -8.609 -5.938 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.138 -9.917 -5.629 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.185 -11.380 -5.471 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.764 -11.820 -8.935 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.140 -12.351 -7.292 1.00 0.00 H new ATOM 115 N LYS A 8 -0.560 -11.293 -4.881 1.00 0.00 N ATOM 116 CA LYS A 8 -1.790 -12.064 -5.005 1.00 0.00 C ATOM 117 C LYS A 8 -3.015 -11.160 -4.856 1.00 0.00 C ATOM 118 O LYS A 8 -3.968 -11.262 -5.632 1.00 0.00 O ATOM 119 CB LYS A 8 -1.825 -13.191 -3.968 1.00 0.00 C ATOM 120 CG LYS A 8 -3.047 -14.092 -4.083 1.00 0.00 C ATOM 121 CD LYS A 8 -3.155 -14.707 -5.468 1.00 0.00 C ATOM 122 CE LYS A 8 -4.400 -15.566 -5.605 1.00 0.00 C ATOM 123 NZ LYS A 8 -4.587 -16.041 -7.000 1.00 0.00 N ATOM 0 H LYS A 8 0.040 -11.579 -4.107 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.814 -12.509 -6.000 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.926 -13.798 -4.074 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.799 -12.755 -2.969 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.989 -14.883 -3.336 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.947 -13.516 -3.868 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.175 -13.916 -6.217 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.271 -15.313 -5.667 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.327 -16.423 -4.935 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.274 -14.993 -5.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.446 -16.624 -7.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.682 -15.223 -7.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.764 -16.609 -7.287 1.00 0.00 H new ATOM 137 N LEU A 9 -2.976 -10.262 -3.876 1.00 0.00 N ATOM 138 CA LEU A 9 -4.083 -9.335 -3.639 1.00 0.00 C ATOM 139 C LEU A 9 -4.044 -8.165 -4.617 1.00 0.00 C ATOM 140 O LEU A 9 -4.932 -7.311 -4.612 1.00 0.00 O ATOM 141 CB LEU A 9 -4.062 -8.796 -2.200 1.00 0.00 C ATOM 142 CG LEU A 9 -4.625 -9.728 -1.116 1.00 0.00 C ATOM 143 CD1 LEU A 9 -6.068 -10.104 -1.421 1.00 0.00 C ATOM 144 CD2 LEU A 9 -3.770 -10.976 -0.970 1.00 0.00 C ATOM 0 H LEU A 9 -2.192 -10.155 -3.233 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.005 -9.896 -3.793 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.032 -8.553 -1.941 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.625 -7.863 -2.176 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.603 -9.188 -0.169 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.445 -10.764 -0.640 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.679 -9.202 -1.460 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.115 -10.616 -2.382 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.192 -11.617 -0.196 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.749 -11.515 -1.917 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.755 -10.691 -0.692 1.00 0.00 H new ATOM 156 N LYS A 10 -2.998 -8.136 -5.442 1.00 0.00 N ATOM 157 CA LYS A 10 -2.821 -7.109 -6.465 1.00 0.00 C ATOM 158 C LYS A 10 -2.624 -5.736 -5.833 1.00 0.00 C ATOM 159 O LYS A 10 -3.111 -4.723 -6.341 1.00 0.00 O ATOM 160 CB LYS A 10 -4.009 -7.099 -7.437 1.00 0.00 C ATOM 161 CG LYS A 10 -4.144 -8.380 -8.245 1.00 0.00 C ATOM 162 CD LYS A 10 -2.941 -8.601 -9.148 1.00 0.00 C ATOM 163 CE LYS A 10 -3.054 -9.905 -9.921 1.00 0.00 C ATOM 164 NZ LYS A 10 -3.066 -11.088 -9.020 1.00 0.00 N ATOM 0 H LYS A 10 -2.248 -8.827 -5.419 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.921 -7.349 -7.031 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.928 -6.936 -6.873 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.901 -6.257 -8.121 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.253 -9.228 -7.569 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.050 -8.336 -8.849 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.852 -7.769 -9.847 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.031 -8.611 -8.547 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.966 -9.895 -10.518 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.219 -9.988 -10.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.708 -11.919 -9.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.460 -10.903 -8.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.039 -11.271 -8.700 1.00 0.00 H new ATOM 178 N GLY A 11 -1.900 -5.715 -4.724 1.00 0.00 N ATOM 179 CA GLY A 11 -1.604 -4.471 -4.052 1.00 0.00 C ATOM 180 C GLY A 11 -0.334 -3.840 -4.580 1.00 0.00 C ATOM 181 O GLY A 11 0.566 -4.541 -5.053 1.00 0.00 O ATOM 0 H GLY A 11 -1.511 -6.545 -4.276 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.436 -3.779 -4.183 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.504 -4.650 -2.981 1.00 0.00 H new ATOM 185 N THR A 12 -0.248 -2.526 -4.495 1.00 0.00 N ATOM 186 CA THR A 12 0.891 -1.802 -5.032 1.00 0.00 C ATOM 187 C THR A 12 1.765 -1.260 -3.904 1.00 0.00 C ATOM 188 O THR A 12 1.271 -0.961 -2.813 1.00 0.00 O ATOM 189 CB THR A 12 0.419 -0.630 -5.908 1.00 0.00 C ATOM 190 OG1 THR A 12 -0.698 -1.043 -6.709 1.00 0.00 O ATOM 191 CG2 THR A 12 1.534 -0.137 -6.817 1.00 0.00 C ATOM 0 H THR A 12 -0.955 -1.935 -4.058 1.00 0.00 H new ATOM 0 HA THR A 12 1.473 -2.497 -5.637 1.00 0.00 H new ATOM 0 HB THR A 12 0.124 0.187 -5.249 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.997 -0.293 -7.265 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.169 0.692 -7.424 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.375 0.200 -6.211 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.858 -0.949 -7.469 1.00 0.00 H new ATOM 199 N CYS A 13 3.061 -1.147 -4.167 1.00 0.00 N ATOM 200 CA CYS A 13 3.977 -0.540 -3.218 1.00 0.00 C ATOM 201 C CYS A 13 3.895 0.970 -3.306 1.00 0.00 C ATOM 202 O CYS A 13 4.388 1.584 -4.253 1.00 0.00 O ATOM 203 CB CYS A 13 5.411 -0.999 -3.463 1.00 0.00 C ATOM 204 SG CYS A 13 5.787 -1.342 -5.196 1.00 0.00 S ATOM 0 H CYS A 13 3.498 -1.469 -5.030 1.00 0.00 H new ATOM 0 HA CYS A 13 3.685 -0.859 -2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.094 -0.232 -3.099 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.599 -1.898 -2.876 1.00 0.00 H new ATOM 0 HG CYS A 13 5.436 -0.325 -5.926 1.00 0.00 H new ATOM 210 N LYS A 14 3.250 1.556 -2.325 1.00 0.00 N ATOM 211 CA LYS A 14 3.124 2.991 -2.243 1.00 0.00 C ATOM 212 C LYS A 14 3.361 3.432 -0.811 1.00 0.00 C ATOM 213 O LYS A 14 3.285 2.625 0.117 1.00 0.00 O ATOM 214 CB LYS A 14 1.747 3.441 -2.730 1.00 0.00 C ATOM 215 CG LYS A 14 0.596 2.731 -2.043 1.00 0.00 C ATOM 216 CD LYS A 14 -0.746 3.306 -2.461 1.00 0.00 C ATOM 217 CE LYS A 14 -1.039 3.065 -3.934 1.00 0.00 C ATOM 218 NZ LYS A 14 -2.397 3.538 -4.311 1.00 0.00 N ATOM 0 H LYS A 14 2.798 1.052 -1.562 1.00 0.00 H new ATOM 0 HA LYS A 14 3.870 3.455 -2.888 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.648 4.515 -2.570 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.678 3.271 -3.804 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.628 1.668 -2.284 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.708 2.817 -0.962 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.535 2.859 -1.857 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.759 4.377 -2.260 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.294 3.578 -4.542 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.951 2.001 -4.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.599 3.266 -5.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.102 3.106 -3.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.441 4.573 -4.222 1.00 0.00 H new ATOM 232 N ASN A 15 3.679 4.695 -0.636 1.00 0.00 N ATOM 233 CA ASN A 15 3.954 5.227 0.684 1.00 0.00 C ATOM 234 C ASN A 15 2.656 5.612 1.368 1.00 0.00 C ATOM 235 O ASN A 15 2.437 5.326 2.544 1.00 0.00 O ATOM 236 CB ASN A 15 4.856 6.448 0.571 1.00 0.00 C ATOM 237 CG ASN A 15 5.328 6.953 1.923 1.00 0.00 C ATOM 238 OD1 ASN A 15 4.669 7.776 2.558 1.00 0.00 O ATOM 239 ND2 ASN A 15 6.477 6.470 2.368 1.00 0.00 N ATOM 0 H ASN A 15 3.754 5.376 -1.392 1.00 0.00 H new ATOM 0 HA ASN A 15 4.457 4.463 1.277 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.722 6.200 -0.042 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.319 7.245 0.057 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.846 6.779 3.267 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.994 5.789 1.812 1.00 0.00 H new ATOM 246 N ASN A 16 1.805 6.275 0.610 1.00 0.00 N ATOM 247 CA ASN A 16 0.507 6.712 1.105 1.00 0.00 C ATOM 248 C ASN A 16 -0.603 5.911 0.444 1.00 0.00 C ATOM 249 O ASN A 16 -0.673 5.838 -0.785 1.00 0.00 O ATOM 250 CB ASN A 16 0.308 8.202 0.822 1.00 0.00 C ATOM 251 CG ASN A 16 1.411 9.056 1.408 1.00 0.00 C ATOM 252 OD1 ASN A 16 1.317 9.524 2.542 1.00 0.00 O ATOM 253 ND2 ASN A 16 2.473 9.252 0.642 1.00 0.00 N ATOM 0 H ASN A 16 1.989 6.527 -0.361 1.00 0.00 H new ATOM 0 HA ASN A 16 0.472 6.547 2.182 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.263 8.361 -0.255 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.650 8.521 1.231 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.254 9.810 0.987 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.510 8.845 -0.293 1.00 0.00 H new ATOM 260 N CYS A 17 -1.470 5.320 1.255 1.00 0.00 N ATOM 261 CA CYS A 17 -2.558 4.501 0.741 1.00 0.00 C ATOM 262 C CYS A 17 -3.593 5.384 0.056 1.00 0.00 C ATOM 263 O CYS A 17 -3.948 6.453 0.561 1.00 0.00 O ATOM 264 CB CYS A 17 -3.215 3.709 1.874 1.00 0.00 C ATOM 265 SG CYS A 17 -2.041 2.945 3.017 1.00 0.00 S ATOM 0 H CYS A 17 -1.441 5.393 2.272 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.151 3.797 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.871 4.374 2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.844 2.931 1.442 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.636 1.810 2.529 1.00 0.00 H new ATOM 271 N GLY A 18 -4.069 4.933 -1.092 1.00 0.00 N ATOM 272 CA GLY A 18 -4.989 5.718 -1.881 1.00 0.00 C ATOM 273 C GLY A 18 -6.432 5.378 -1.592 1.00 0.00 C ATOM 274 O GLY A 18 -6.749 4.864 -0.516 1.00 0.00 O ATOM 0 H GLY A 18 -3.831 4.027 -1.494 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.821 6.777 -1.683 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.785 5.556 -2.939 1.00 0.00 H new ATOM 278 N LYS A 19 -7.297 5.693 -2.547 1.00 0.00 N ATOM 279 CA LYS A 19 -8.733 5.453 -2.430 1.00 0.00 C ATOM 280 C LYS A 19 -9.053 4.047 -1.916 1.00 0.00 C ATOM 281 O LYS A 19 -8.716 3.046 -2.550 1.00 0.00 O ATOM 282 CB LYS A 19 -9.410 5.707 -3.788 1.00 0.00 C ATOM 283 CG LYS A 19 -8.681 5.087 -4.980 1.00 0.00 C ATOM 284 CD LYS A 19 -9.194 3.692 -5.306 1.00 0.00 C ATOM 285 CE LYS A 19 -8.242 2.947 -6.226 1.00 0.00 C ATOM 286 NZ LYS A 19 -6.949 2.634 -5.557 1.00 0.00 N ATOM 0 H LYS A 19 -7.023 6.124 -3.430 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.128 6.149 -1.689 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.426 5.313 -3.754 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.490 6.783 -3.945 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.802 5.730 -5.852 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.613 5.039 -4.766 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.326 3.127 -4.383 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.174 3.765 -5.777 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.711 2.021 -6.560 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.054 3.548 -7.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.162 2.951 -6.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.904 3.124 -4.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.877 1.608 -5.404 1.00 0.00 H new ATOM 300 N ASN A 20 -9.669 4.000 -0.734 1.00 0.00 N ATOM 301 CA ASN A 20 -10.169 2.758 -0.143 1.00 0.00 C ATOM 302 C ASN A 20 -9.071 1.695 -0.059 1.00 0.00 C ATOM 303 O ASN A 20 -9.233 0.569 -0.534 1.00 0.00 O ATOM 304 CB ASN A 20 -11.362 2.236 -0.954 1.00 0.00 C ATOM 305 CG ASN A 20 -12.145 1.159 -0.229 1.00 0.00 C ATOM 306 OD1 ASN A 20 -12.197 1.129 1.001 1.00 0.00 O ATOM 307 ND2 ASN A 20 -12.772 0.277 -0.989 1.00 0.00 N ATOM 0 H ASN A 20 -9.836 4.825 -0.158 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.495 2.974 0.874 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -12.028 3.067 -1.187 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.003 1.840 -1.904 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -13.325 -0.464 -0.559 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -12.702 0.338 -2.005 1.00 0.00 H new ATOM 314 N GLU A 21 -7.945 2.062 0.535 1.00 0.00 N ATOM 315 CA GLU A 21 -6.829 1.140 0.677 1.00 0.00 C ATOM 316 C GLU A 21 -6.387 1.028 2.129 1.00 0.00 C ATOM 317 O GLU A 21 -6.729 1.869 2.962 1.00 0.00 O ATOM 318 CB GLU A 21 -5.648 1.585 -0.190 1.00 0.00 C ATOM 319 CG GLU A 21 -5.920 1.486 -1.681 1.00 0.00 C ATOM 320 CD GLU A 21 -4.670 1.602 -2.521 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.955 2.614 -2.400 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.402 0.677 -3.315 1.00 0.00 O ATOM 0 H GLU A 21 -7.781 2.990 0.926 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.168 0.160 0.343 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.394 2.616 0.057 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.778 0.975 0.054 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.406 0.534 -1.893 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.619 2.271 -1.970 1.00 0.00 H new ATOM 329 N GLU A 22 -5.637 -0.024 2.425 1.00 0.00 N ATOM 330 CA GLU A 22 -5.078 -0.219 3.754 1.00 0.00 C ATOM 331 C GLU A 22 -3.623 -0.658 3.645 1.00 0.00 C ATOM 332 O GLU A 22 -3.200 -1.181 2.609 1.00 0.00 O ATOM 333 CB GLU A 22 -5.870 -1.276 4.532 1.00 0.00 C ATOM 334 CG GLU A 22 -5.655 -2.695 4.031 1.00 0.00 C ATOM 335 CD GLU A 22 -6.271 -3.737 4.940 1.00 0.00 C ATOM 336 OE1 GLU A 22 -5.656 -4.068 5.974 1.00 0.00 O ATOM 337 OE2 GLU A 22 -7.360 -4.250 4.616 1.00 0.00 O ATOM 0 H GLU A 22 -5.401 -0.759 1.758 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.139 0.728 4.290 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.589 -1.226 5.584 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.932 -1.037 4.474 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.082 -2.792 3.033 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.586 -2.885 3.940 1.00 0.00 H new ATOM 344 N LEU A 23 -2.866 -0.440 4.710 1.00 0.00 N ATOM 345 CA LEU A 23 -1.485 -0.888 4.776 1.00 0.00 C ATOM 346 C LEU A 23 -1.462 -2.371 5.132 1.00 0.00 C ATOM 347 O LEU A 23 -1.831 -2.763 6.242 1.00 0.00 O ATOM 348 CB LEU A 23 -0.721 -0.085 5.833 1.00 0.00 C ATOM 349 CG LEU A 23 0.774 0.121 5.592 1.00 0.00 C ATOM 350 CD1 LEU A 23 1.359 1.026 6.665 1.00 0.00 C ATOM 351 CD2 LEU A 23 1.496 -1.204 5.583 1.00 0.00 C ATOM 0 H LEU A 23 -3.189 0.048 5.545 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.005 -0.734 3.810 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.190 0.895 5.920 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.845 -0.584 6.794 1.00 0.00 H new ATOM 0 HG LEU A 23 0.905 0.595 4.619 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.425 1.165 6.482 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.857 1.993 6.639 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.215 0.569 7.644 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.559 -1.038 5.410 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.358 -1.700 6.544 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.093 -1.832 4.789 1.00 0.00 H new ATOM 363 N ILE A 24 -1.021 -3.179 4.193 1.00 0.00 N ATOM 364 CA ILE A 24 -1.050 -4.626 4.347 1.00 0.00 C ATOM 365 C ILE A 24 0.329 -5.157 4.744 1.00 0.00 C ATOM 366 O ILE A 24 0.444 -6.073 5.549 1.00 0.00 O ATOM 367 CB ILE A 24 -1.532 -5.321 3.047 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.366 -5.962 2.310 1.00 0.00 C ATOM 369 CG2 ILE A 24 -2.225 -4.318 2.144 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.786 -7.022 1.341 1.00 0.00 C ATOM 0 H ILE A 24 -0.634 -2.859 3.305 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.759 -4.857 5.142 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.239 -6.104 3.322 1.00 0.00 H new ATOM 0 HG12 ILE A 24 0.185 -5.189 1.775 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.320 -6.396 3.038 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.559 -4.817 1.234 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.085 -3.895 2.663 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.529 -3.520 1.885 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.095 -7.437 0.851 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.311 -7.814 1.874 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.448 -6.588 0.591 1.00 0.00 H new ATOM 382 N ALA A 25 1.372 -4.561 4.185 1.00 0.00 N ATOM 383 CA ALA A 25 2.730 -5.036 4.397 1.00 0.00 C ATOM 384 C ALA A 25 3.717 -3.907 4.200 1.00 0.00 C ATOM 385 O ALA A 25 3.375 -2.860 3.658 1.00 0.00 O ATOM 386 CB ALA A 25 3.037 -6.193 3.450 1.00 0.00 C ATOM 0 H ALA A 25 1.302 -3.744 3.579 1.00 0.00 H new ATOM 0 HA ALA A 25 2.822 -5.396 5.422 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.056 -6.540 3.618 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.340 -7.010 3.636 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.934 -5.856 2.419 1.00 0.00 H new ATOM 392 N LEU A 26 4.932 -4.118 4.651 1.00 0.00 N ATOM 393 CA LEU A 26 5.960 -3.103 4.581 1.00 0.00 C ATOM 394 C LEU A 26 6.963 -3.431 3.485 1.00 0.00 C ATOM 395 O LEU A 26 7.344 -4.589 3.302 1.00 0.00 O ATOM 396 CB LEU A 26 6.654 -2.997 5.933 1.00 0.00 C ATOM 397 CG LEU A 26 5.827 -2.346 7.043 1.00 0.00 C ATOM 398 CD1 LEU A 26 6.584 -2.391 8.358 1.00 0.00 C ATOM 399 CD2 LEU A 26 5.474 -0.909 6.684 1.00 0.00 C ATOM 0 H LEU A 26 5.236 -4.994 5.075 1.00 0.00 H new ATOM 0 HA LEU A 26 5.503 -2.144 4.337 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.940 -3.998 6.255 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.575 -2.427 5.807 1.00 0.00 H new ATOM 0 HG LEU A 26 4.899 -2.907 7.152 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.984 -1.924 9.139 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.786 -3.428 8.626 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.526 -1.853 8.254 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.886 -0.467 7.488 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.389 -0.333 6.545 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.894 -0.896 5.761 1.00 0.00 H new ATOM 411 N CYS A 27 7.384 -2.409 2.760 1.00 0.00 N ATOM 412 CA CYS A 27 8.304 -2.580 1.648 1.00 0.00 C ATOM 413 C CYS A 27 9.640 -1.915 1.951 1.00 0.00 C ATOM 414 O CYS A 27 9.769 -1.177 2.931 1.00 0.00 O ATOM 415 CB CYS A 27 7.699 -1.980 0.376 1.00 0.00 C ATOM 416 SG CYS A 27 6.174 -2.778 -0.166 1.00 0.00 S ATOM 0 H CYS A 27 7.100 -1.443 2.924 1.00 0.00 H new ATOM 0 HA CYS A 27 8.474 -3.646 1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.501 -0.922 0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.434 -2.043 -0.427 1.00 0.00 H new ATOM 0 HG CYS A 27 6.339 -3.262 -1.361 1.00 0.00 H new ATOM 422 N GLN A 28 10.628 -2.179 1.112 1.00 0.00 N ATOM 423 CA GLN A 28 11.927 -1.542 1.240 1.00 0.00 C ATOM 424 C GLN A 28 11.827 -0.078 0.839 1.00 0.00 C ATOM 425 O GLN A 28 10.771 0.368 0.385 1.00 0.00 O ATOM 426 CB GLN A 28 12.969 -2.259 0.386 1.00 0.00 C ATOM 427 CG GLN A 28 13.151 -3.723 0.758 1.00 0.00 C ATOM 428 CD GLN A 28 13.708 -3.906 2.157 1.00 0.00 C ATOM 429 OE1 GLN A 28 14.921 -3.976 2.349 1.00 0.00 O ATOM 430 NE2 GLN A 28 12.830 -3.987 3.145 1.00 0.00 N ATOM 0 H GLN A 28 10.554 -2.833 0.332 1.00 0.00 H new ATOM 0 HA GLN A 28 12.244 -1.604 2.281 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.678 -2.192 -0.662 1.00 0.00 H new ATOM 0 HB3 GLN A 28 13.925 -1.745 0.485 1.00 0.00 H new ATOM 0 HG2 GLN A 28 12.191 -4.235 0.683 1.00 0.00 H new ATOM 0 HG3 GLN A 28 13.821 -4.196 0.040 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.831 -3.925 2.946 1.00 0.00 H new ATOM 0 HE22 GLN A 28 13.152 -4.112 4.105 1.00 0.00 H new ATOM 439 N LYS A 29 12.919 0.659 1.049 1.00 0.00 N ATOM 440 CA LYS A 29 13.008 2.105 0.774 1.00 0.00 C ATOM 441 C LYS A 29 11.854 2.880 1.403 1.00 0.00 C ATOM 442 O LYS A 29 11.450 3.950 0.939 1.00 0.00 O ATOM 443 CB LYS A 29 13.129 2.393 -0.715 1.00 0.00 C ATOM 444 CG LYS A 29 11.844 2.230 -1.480 1.00 0.00 C ATOM 445 CD LYS A 29 11.939 1.146 -2.540 1.00 0.00 C ATOM 446 CE LYS A 29 10.633 1.008 -3.304 1.00 0.00 C ATOM 447 NZ LYS A 29 10.717 -0.018 -4.375 1.00 0.00 N ATOM 0 H LYS A 29 13.784 0.267 1.421 1.00 0.00 H new ATOM 0 HA LYS A 29 13.925 2.457 1.247 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.492 3.412 -0.848 1.00 0.00 H new ATOM 0 HB3 LYS A 29 13.880 1.729 -1.142 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.039 1.988 -0.786 1.00 0.00 H new ATOM 0 HG3 LYS A 29 11.583 3.176 -1.953 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.746 1.382 -3.234 1.00 0.00 H new ATOM 0 HD3 LYS A 29 12.191 0.195 -2.070 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.834 0.743 -2.611 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.368 1.969 -3.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.804 -0.079 -4.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.461 0.247 -5.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.944 -0.941 -3.954 1.00 0.00 H new ATOM 461 N SER A 30 11.355 2.303 2.472 1.00 0.00 N ATOM 462 CA SER A 30 10.320 2.896 3.317 1.00 0.00 C ATOM 463 C SER A 30 8.949 2.914 2.630 1.00 0.00 C ATOM 464 O SER A 30 8.070 3.696 3.001 1.00 0.00 O ATOM 465 CB SER A 30 10.724 4.310 3.751 1.00 0.00 C ATOM 466 OG SER A 30 9.823 4.834 4.714 1.00 0.00 O ATOM 0 H SER A 30 11.659 1.384 2.794 1.00 0.00 H new ATOM 0 HA SER A 30 10.228 2.267 4.202 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.732 4.291 4.166 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.750 4.966 2.881 1.00 0.00 H new ATOM 0 HG SER A 30 8.903 4.720 4.397 1.00 0.00 H new ATOM 472 N LEU A 31 8.763 2.066 1.629 1.00 0.00 N ATOM 473 CA LEU A 31 7.466 1.914 1.001 1.00 0.00 C ATOM 474 C LEU A 31 6.599 0.942 1.780 1.00 0.00 C ATOM 475 O LEU A 31 7.028 0.366 2.782 1.00 0.00 O ATOM 476 CB LEU A 31 7.640 1.420 -0.427 1.00 0.00 C ATOM 477 CG LEU A 31 7.862 2.493 -1.491 1.00 0.00 C ATOM 478 CD1 LEU A 31 6.529 2.980 -2.011 1.00 0.00 C ATOM 479 CD2 LEU A 31 8.667 3.669 -0.955 1.00 0.00 C ATOM 0 H LEU A 31 9.496 1.475 1.237 1.00 0.00 H new ATOM 0 HA LEU A 31 6.971 2.885 0.992 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.487 0.734 -0.451 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.755 0.845 -0.700 1.00 0.00 H new ATOM 0 HG LEU A 31 8.435 2.042 -2.301 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.692 3.745 -2.770 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.982 2.145 -2.449 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.950 3.401 -1.189 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.801 4.408 -1.745 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.135 4.123 -0.119 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.642 3.318 -0.617 1.00 0.00 H new ATOM 491 N LYS A 32 5.384 0.760 1.303 1.00 0.00 N ATOM 492 CA LYS A 32 4.412 -0.109 1.959 1.00 0.00 C ATOM 493 C LYS A 32 3.507 -0.752 0.918 1.00 0.00 C ATOM 494 O LYS A 32 3.296 -0.197 -0.158 1.00 0.00 O ATOM 495 CB LYS A 32 3.535 0.665 2.964 1.00 0.00 C ATOM 496 CG LYS A 32 4.295 1.343 4.099 1.00 0.00 C ATOM 497 CD LYS A 32 4.698 2.765 3.737 1.00 0.00 C ATOM 498 CE LYS A 32 5.474 3.439 4.858 1.00 0.00 C ATOM 499 NZ LYS A 32 4.684 3.535 6.114 1.00 0.00 N ATOM 0 H LYS A 32 5.038 1.206 0.453 1.00 0.00 H new ATOM 0 HA LYS A 32 4.973 -0.870 2.502 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.971 1.424 2.421 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.809 -0.024 3.395 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.674 1.358 4.995 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.186 0.762 4.338 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.306 2.751 2.833 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.806 3.349 3.512 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.390 2.880 5.050 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.771 4.439 4.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.174 4.159 6.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.743 3.924 5.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.581 2.589 6.533 1.00 0.00 H new ATOM 513 N CYS A 33 2.980 -1.919 1.236 1.00 0.00 N ATOM 514 CA CYS A 33 2.023 -2.575 0.378 1.00 0.00 C ATOM 515 C CYS A 33 0.625 -2.112 0.736 1.00 0.00 C ATOM 516 O CYS A 33 0.181 -2.295 1.868 1.00 0.00 O ATOM 517 CB CYS A 33 2.120 -4.086 0.537 1.00 0.00 C ATOM 518 SG CYS A 33 3.676 -4.797 -0.035 1.00 0.00 S ATOM 0 H CYS A 33 3.203 -2.432 2.089 1.00 0.00 H new ATOM 0 HA CYS A 33 2.240 -2.317 -0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.984 -4.338 1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.300 -4.550 -0.010 1.00 0.00 H new ATOM 0 HG CYS A 33 4.591 -3.874 -0.062 1.00 0.00 H new ATOM 524 N CYS A 34 -0.052 -1.497 -0.212 1.00 0.00 N ATOM 525 CA CYS A 34 -1.410 -1.047 0.010 1.00 0.00 C ATOM 526 C CYS A 34 -2.357 -1.768 -0.934 1.00 0.00 C ATOM 527 O CYS A 34 -2.106 -1.847 -2.138 1.00 0.00 O ATOM 528 CB CYS A 34 -1.505 0.464 -0.179 1.00 0.00 C ATOM 529 SG CYS A 34 -0.405 1.403 0.907 1.00 0.00 S ATOM 0 H CYS A 34 0.316 -1.298 -1.142 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.698 -1.281 1.035 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.272 0.707 -1.216 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.533 0.780 -0.001 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.044 2.425 1.393 1.00 0.00 H new ATOM 535 N ARG A 35 -3.425 -2.320 -0.381 1.00 0.00 N ATOM 536 CA ARG A 35 -4.393 -3.060 -1.177 1.00 0.00 C ATOM 537 C ARG A 35 -5.718 -2.316 -1.219 1.00 0.00 C ATOM 538 O ARG A 35 -6.170 -1.777 -0.205 1.00 0.00 O ATOM 539 CB ARG A 35 -4.594 -4.476 -0.612 1.00 0.00 C ATOM 540 CG ARG A 35 -5.306 -4.513 0.735 1.00 0.00 C ATOM 541 CD ARG A 35 -5.150 -5.860 1.431 1.00 0.00 C ATOM 542 NE ARG A 35 -5.932 -5.923 2.665 1.00 0.00 N ATOM 543 CZ ARG A 35 -5.934 -6.960 3.502 1.00 0.00 C ATOM 544 NH1 ARG A 35 -5.209 -8.041 3.243 1.00 0.00 N ATOM 545 NH2 ARG A 35 -6.664 -6.905 4.606 1.00 0.00 N ATOM 0 H ARG A 35 -3.644 -2.270 0.614 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.007 -3.148 -2.192 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.166 -5.064 -1.330 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.621 -4.956 -0.510 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.908 -3.726 1.376 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.365 -4.301 0.590 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.467 -6.657 0.758 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.098 -6.033 1.657 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.515 -5.120 2.901 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.642 -8.084 2.396 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.218 -8.829 3.891 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.219 -6.074 4.810 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.672 -7.694 5.252 1.00 0.00 H new ATOM 559 N THR A 36 -6.318 -2.265 -2.397 1.00 0.00 N ATOM 560 CA THR A 36 -7.622 -1.648 -2.557 1.00 0.00 C ATOM 561 C THR A 36 -8.717 -2.603 -2.095 1.00 0.00 C ATOM 562 O THR A 36 -8.810 -3.740 -2.566 1.00 0.00 O ATOM 563 CB THR A 36 -7.867 -1.217 -4.017 1.00 0.00 C ATOM 564 OG1 THR A 36 -6.820 -0.331 -4.445 1.00 0.00 O ATOM 565 CG2 THR A 36 -9.212 -0.519 -4.166 1.00 0.00 C ATOM 0 H THR A 36 -5.921 -2.644 -3.257 1.00 0.00 H new ATOM 0 HA THR A 36 -7.647 -0.752 -1.937 1.00 0.00 H new ATOM 0 HB THR A 36 -7.872 -2.113 -4.638 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.091 -0.345 -3.790 1.00 0.00 H new ATOM 0 HG21 THR A 36 -9.357 -0.227 -5.206 1.00 0.00 H new ATOM 0 HG22 THR A 36 -10.010 -1.198 -3.865 1.00 0.00 H new ATOM 0 HG23 THR A 36 -9.234 0.368 -3.533 1.00 0.00 H new ATOM 573 N ILE A 37 -9.517 -2.132 -1.153 1.00 0.00 N ATOM 574 CA ILE A 37 -10.573 -2.923 -0.548 1.00 0.00 C ATOM 575 C ILE A 37 -11.684 -3.230 -1.543 1.00 0.00 C ATOM 576 O ILE A 37 -12.545 -2.398 -1.821 1.00 0.00 O ATOM 577 CB ILE A 37 -11.146 -2.174 0.663 1.00 0.00 C ATOM 578 CG1 ILE A 37 -10.003 -1.829 1.624 1.00 0.00 C ATOM 579 CG2 ILE A 37 -12.225 -2.997 1.349 1.00 0.00 C ATOM 580 CD1 ILE A 37 -9.189 -3.032 2.059 1.00 0.00 C ATOM 0 H ILE A 37 -9.451 -1.183 -0.785 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.144 -3.872 -0.227 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.617 -1.249 0.330 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.341 -1.108 1.144 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.417 -1.343 2.507 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.615 -2.445 2.204 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -13.034 -3.196 0.645 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.801 -3.941 1.690 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.399 -2.711 2.738 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.837 -3.745 2.569 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.745 -3.507 1.184 1.00 0.00 H new