USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 SER OG : rot -56:sc= 0.348 USER MOD Single : A 8 ASN : amide:sc= -1.31 K(o=-1.3,f=-6!) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 12 ASN : amide:sc= -2.62 K(o=-2.6,f=-3.5!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.666 X(o=-0.67,f=-0.22) USER MOD Single : A 24 GLN : amide:sc= -0.148 X(o=-0.15,f=-0.48) USER MOD Single : A 28 MET CE :methyl 138:sc= -1.64 (180deg=-4.33!) USER MOD Single : A 31 TYR OH : rot 56:sc= 0.0251 USER MOD Single : A 35 TYR OH : rot 27:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 43 N GLU A 4 -4.542 4.275 1.426 1.00 0.00 N ATOM 44 CA GLU A 4 -3.363 3.648 0.842 1.00 0.00 C ATOM 45 C GLU A 4 -2.762 2.624 1.798 1.00 0.00 C ATOM 46 O GLU A 4 -2.955 1.419 1.636 1.00 0.00 O ATOM 47 CB GLU A 4 -2.319 4.712 0.482 1.00 0.00 C ATOM 48 CG GLU A 4 -2.135 4.900 -1.014 1.00 0.00 C ATOM 49 CD GLU A 4 -3.278 5.666 -1.651 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.421 5.542 -1.163 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.030 6.389 -2.639 1.00 0.00 O ATOM 0 HA GLU A 4 -3.668 3.130 -0.067 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.613 5.663 0.926 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.362 4.436 0.926 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.201 5.430 -1.197 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.047 3.924 -1.491 1.00 0.00 H new ATOM 58 N CYS A 5 -2.033 3.112 2.796 1.00 0.00 N ATOM 59 CA CYS A 5 -1.403 2.241 3.781 1.00 0.00 C ATOM 60 C CYS A 5 -1.827 2.623 5.196 1.00 0.00 C ATOM 61 O CYS A 5 -1.087 3.291 5.918 1.00 0.00 O ATOM 62 CB CYS A 5 0.116 2.312 3.657 1.00 0.00 C ATOM 63 SG CYS A 5 1.007 1.180 4.772 1.00 0.00 S ATOM 0 H CYS A 5 -1.864 4.107 2.944 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.729 1.219 3.586 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.397 2.087 2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.439 3.333 3.859 1.00 0.00 H new ATOM 68 N ILE A 6 -3.023 2.192 5.586 1.00 0.00 N ATOM 69 CA ILE A 6 -3.545 2.486 6.914 1.00 0.00 C ATOM 70 C ILE A 6 -3.407 1.285 7.840 1.00 0.00 C ATOM 71 O ILE A 6 -2.658 1.320 8.816 1.00 0.00 O ATOM 72 CB ILE A 6 -5.023 2.908 6.858 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.242 3.941 5.751 1.00 0.00 C ATOM 74 CG2 ILE A 6 -5.469 3.461 8.203 1.00 0.00 C ATOM 75 CD1 ILE A 6 -4.489 5.234 5.973 1.00 0.00 C ATOM 0 H ILE A 6 -3.648 1.638 5.000 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.954 3.313 7.307 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.626 2.029 6.631 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.935 3.511 4.798 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.307 4.159 5.674 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.517 3.755 8.146 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.348 2.695 8.969 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.862 4.330 8.459 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.691 5.919 5.150 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.813 5.687 6.910 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.420 5.029 6.020 1.00 0.00 H new ATOM 87 N SER A 7 -4.136 0.222 7.525 1.00 0.00 N ATOM 88 CA SER A 7 -4.100 -0.996 8.323 1.00 0.00 C ATOM 89 C SER A 7 -3.328 -2.097 7.603 1.00 0.00 C ATOM 90 O SER A 7 -3.851 -3.187 7.367 1.00 0.00 O ATOM 91 CB SER A 7 -5.522 -1.469 8.633 1.00 0.00 C ATOM 92 OG SER A 7 -5.509 -2.612 9.472 1.00 0.00 O ATOM 0 H SER A 7 -4.761 0.179 6.720 1.00 0.00 H new ATOM 0 HA SER A 7 -3.587 -0.773 9.259 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.078 -0.666 9.116 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.042 -1.702 7.704 1.00 0.00 H new ATOM 0 HG SER A 7 -4.974 -3.319 9.054 1.00 0.00 H new ATOM 98 N ASN A 8 -2.077 -1.807 7.256 1.00 0.00 N ATOM 99 CA ASN A 8 -1.232 -2.772 6.563 1.00 0.00 C ATOM 100 C ASN A 8 -1.883 -3.230 5.257 1.00 0.00 C ATOM 101 O ASN A 8 -2.712 -4.141 5.257 1.00 0.00 O ATOM 102 CB ASN A 8 -0.963 -3.977 7.465 1.00 0.00 C ATOM 103 CG ASN A 8 -0.101 -5.024 6.801 1.00 0.00 C ATOM 104 OD1 ASN A 8 0.320 -4.868 5.655 1.00 0.00 O ATOM 105 ND2 ASN A 8 0.163 -6.101 7.524 1.00 0.00 N ATOM 0 H ASN A 8 -1.627 -0.911 7.444 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.286 -2.287 6.322 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.476 -3.639 8.380 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.912 -4.426 7.756 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.739 -6.848 7.135 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.209 -6.184 8.470 1.00 0.00 H new ATOM 112 N PRO A 9 -1.518 -2.603 4.123 1.00 0.00 N ATOM 113 CA PRO A 9 -2.079 -2.955 2.814 1.00 0.00 C ATOM 114 C PRO A 9 -1.728 -4.380 2.395 1.00 0.00 C ATOM 115 O PRO A 9 -2.540 -5.072 1.782 1.00 0.00 O ATOM 116 CB PRO A 9 -1.438 -1.946 1.856 1.00 0.00 C ATOM 117 CG PRO A 9 -0.219 -1.460 2.560 1.00 0.00 C ATOM 118 CD PRO A 9 -0.540 -1.506 4.027 1.00 0.00 C ATOM 0 HA PRO A 9 -3.168 -2.918 2.822 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.183 -2.413 0.905 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.119 -1.124 1.636 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.641 -2.088 2.329 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.034 -0.447 2.248 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.348 -1.704 4.627 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.958 -0.562 4.378 1.00 0.00 H new ATOM 126 N CYS A 10 -0.515 -4.811 2.726 1.00 0.00 N ATOM 127 CA CYS A 10 -0.064 -6.153 2.378 1.00 0.00 C ATOM 128 C CYS A 10 -0.977 -7.211 2.991 1.00 0.00 C ATOM 129 O CYS A 10 -1.758 -6.920 3.898 1.00 0.00 O ATOM 130 CB CYS A 10 1.380 -6.367 2.835 1.00 0.00 C ATOM 131 SG CYS A 10 2.624 -5.685 1.690 1.00 0.00 S ATOM 0 H CYS A 10 0.171 -4.252 3.233 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.106 -6.254 1.293 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.513 -5.909 3.815 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.558 -7.436 2.956 1.00 0.00 H new ATOM 136 N GLN A 11 -0.884 -8.435 2.481 1.00 0.00 N ATOM 137 CA GLN A 11 -1.714 -9.531 2.969 1.00 0.00 C ATOM 138 C GLN A 11 -0.876 -10.601 3.667 1.00 0.00 C ATOM 139 O GLN A 11 -1.370 -11.316 4.540 1.00 0.00 O ATOM 140 CB GLN A 11 -2.489 -10.157 1.806 1.00 0.00 C ATOM 141 CG GLN A 11 -3.990 -9.932 1.882 1.00 0.00 C ATOM 142 CD GLN A 11 -4.692 -10.965 2.741 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.086 -11.572 3.622 1.00 0.00 O ATOM 144 NE2 GLN A 11 -5.979 -11.171 2.484 1.00 0.00 N ATOM 0 H GLN A 11 -0.243 -8.693 1.731 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.413 -9.122 3.698 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.116 -9.745 0.868 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.292 -11.229 1.784 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.185 -8.938 2.284 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.409 -9.956 0.876 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.442 -10.644 1.743 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.504 -11.856 3.028 1.00 0.00 H new ATOM 153 N ASN A 12 0.386 -10.717 3.271 1.00 0.00 N ATOM 154 CA ASN A 12 1.279 -11.713 3.854 1.00 0.00 C ATOM 155 C ASN A 12 2.023 -11.164 5.071 1.00 0.00 C ATOM 156 O ASN A 12 2.967 -11.786 5.559 1.00 0.00 O ATOM 157 CB ASN A 12 2.279 -12.197 2.804 1.00 0.00 C ATOM 158 CG ASN A 12 1.742 -13.340 1.980 1.00 0.00 C ATOM 159 OD1 ASN A 12 0.697 -13.913 2.291 1.00 0.00 O ATOM 160 ND2 ASN A 12 2.457 -13.677 0.919 1.00 0.00 N ATOM 0 H ASN A 12 0.814 -10.136 2.550 1.00 0.00 H new ATOM 0 HA ASN A 12 0.668 -12.551 4.189 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.539 -11.369 2.145 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.198 -12.510 3.299 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.149 -14.441 0.318 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.316 -13.172 0.702 1.00 0.00 H new ATOM 167 N ASP A 13 1.599 -10.001 5.561 1.00 0.00 N ATOM 168 CA ASP A 13 2.235 -9.382 6.721 1.00 0.00 C ATOM 169 C ASP A 13 3.599 -8.824 6.341 1.00 0.00 C ATOM 170 O ASP A 13 4.634 -9.311 6.798 1.00 0.00 O ATOM 171 CB ASP A 13 2.377 -10.391 7.864 1.00 0.00 C ATOM 172 CG ASP A 13 2.593 -9.719 9.205 1.00 0.00 C ATOM 173 OD1 ASP A 13 1.914 -8.707 9.478 1.00 0.00 O ATOM 174 OD2 ASP A 13 3.442 -10.204 9.983 1.00 0.00 O ATOM 0 H ASP A 13 0.819 -9.469 5.174 1.00 0.00 H new ATOM 0 HA ASP A 13 1.602 -8.563 7.061 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.481 -11.011 7.911 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.214 -11.057 7.655 1.00 0.00 H new ATOM 179 N ALA A 14 3.588 -7.807 5.491 1.00 0.00 N ATOM 180 CA ALA A 14 4.817 -7.182 5.030 1.00 0.00 C ATOM 181 C ALA A 14 5.018 -5.812 5.670 1.00 0.00 C ATOM 182 O ALA A 14 4.236 -5.395 6.525 1.00 0.00 O ATOM 183 CB ALA A 14 4.793 -7.070 3.515 1.00 0.00 C ATOM 0 H ALA A 14 2.737 -7.397 5.106 1.00 0.00 H new ATOM 0 HA ALA A 14 5.658 -7.807 5.330 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.715 -6.601 3.170 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.706 -8.065 3.078 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.941 -6.463 3.208 1.00 0.00 H new ATOM 189 N THR A 15 6.071 -5.118 5.252 1.00 0.00 N ATOM 190 CA THR A 15 6.377 -3.796 5.785 1.00 0.00 C ATOM 191 C THR A 15 5.828 -2.701 4.875 1.00 0.00 C ATOM 192 O THR A 15 5.524 -2.944 3.707 1.00 0.00 O ATOM 193 CB THR A 15 7.889 -3.625 5.952 1.00 0.00 C ATOM 194 OG1 THR A 15 8.415 -4.622 6.811 1.00 0.00 O ATOM 195 CG2 THR A 15 8.281 -2.278 6.518 1.00 0.00 C ATOM 0 H THR A 15 6.727 -5.450 4.545 1.00 0.00 H new ATOM 0 HA THR A 15 5.899 -3.707 6.760 1.00 0.00 H new ATOM 0 HB THR A 15 8.301 -3.712 4.947 1.00 0.00 H new ATOM 0 HG1 THR A 15 9.383 -4.497 6.904 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.366 -2.224 6.610 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.934 -1.488 5.852 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.826 -2.150 7.500 1.00 0.00 H new ATOM 202 N CYS A 16 5.705 -1.495 5.418 1.00 0.00 N ATOM 203 CA CYS A 16 5.195 -0.360 4.657 1.00 0.00 C ATOM 204 C CYS A 16 6.105 0.853 4.812 1.00 0.00 C ATOM 205 O CYS A 16 6.569 1.157 5.912 1.00 0.00 O ATOM 206 CB CYS A 16 3.777 -0.010 5.113 1.00 0.00 C ATOM 207 SG CYS A 16 2.848 1.020 3.932 1.00 0.00 S ATOM 0 H CYS A 16 5.952 -1.278 6.384 1.00 0.00 H new ATOM 0 HA CYS A 16 5.172 -0.641 3.604 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.224 -0.933 5.286 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.833 0.512 6.068 1.00 0.00 H new ATOM 212 N LEU A 17 6.361 1.543 3.705 1.00 0.00 N ATOM 213 CA LEU A 17 7.219 2.724 3.720 1.00 0.00 C ATOM 214 C LEU A 17 6.517 3.933 3.103 1.00 0.00 C ATOM 215 O LEU A 17 7.111 5.004 2.975 1.00 0.00 O ATOM 216 CB LEU A 17 8.521 2.440 2.968 1.00 0.00 C ATOM 217 CG LEU A 17 9.760 3.138 3.536 1.00 0.00 C ATOM 218 CD1 LEU A 17 10.953 2.194 3.534 1.00 0.00 C ATOM 219 CD2 LEU A 17 10.074 4.397 2.741 1.00 0.00 C ATOM 0 H LEU A 17 5.987 1.305 2.786 1.00 0.00 H new ATOM 0 HA LEU A 17 7.444 2.958 4.760 1.00 0.00 H new ATOM 0 HB2 LEU A 17 8.696 1.364 2.968 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.396 2.743 1.928 1.00 0.00 H new ATOM 0 HG LEU A 17 9.551 3.425 4.567 1.00 0.00 H new ATOM 0 HD11 LEU A 17 11.824 2.708 3.941 1.00 0.00 H new ATOM 0 HD12 LEU A 17 10.727 1.321 4.147 1.00 0.00 H new ATOM 0 HD13 LEU A 17 11.164 1.876 2.513 1.00 0.00 H new ATOM 0 HD21 LEU A 17 10.957 4.880 3.159 1.00 0.00 H new ATOM 0 HD22 LEU A 17 10.263 4.133 1.700 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.227 5.081 2.794 1.00 0.00 H new ATOM 231 N ASP A 18 5.252 3.762 2.723 1.00 0.00 N ATOM 232 CA ASP A 18 4.482 4.846 2.124 1.00 0.00 C ATOM 233 C ASP A 18 5.153 5.348 0.848 1.00 0.00 C ATOM 234 O ASP A 18 6.338 5.109 0.621 1.00 0.00 O ATOM 235 CB ASP A 18 4.326 5.994 3.122 1.00 0.00 C ATOM 236 CG ASP A 18 3.545 7.163 2.549 1.00 0.00 C ATOM 237 OD1 ASP A 18 4.141 7.961 1.795 1.00 0.00 O ATOM 238 OD2 ASP A 18 2.340 7.279 2.855 1.00 0.00 O ATOM 0 H ASP A 18 4.741 2.884 2.820 1.00 0.00 H new ATOM 0 HA ASP A 18 3.495 4.463 1.865 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.821 5.628 4.016 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.313 6.338 3.432 1.00 0.00 H new ATOM 243 N GLN A 19 4.383 6.044 0.016 1.00 0.00 N ATOM 244 CA GLN A 19 4.902 6.578 -1.237 1.00 0.00 C ATOM 245 C GLN A 19 4.245 7.914 -1.572 1.00 0.00 C ATOM 246 O GLN A 19 3.422 8.420 -0.808 1.00 0.00 O ATOM 247 CB GLN A 19 4.670 5.579 -2.375 1.00 0.00 C ATOM 248 CG GLN A 19 5.956 5.065 -3.002 1.00 0.00 C ATOM 249 CD GLN A 19 6.436 5.939 -4.143 1.00 0.00 C ATOM 250 OE1 GLN A 19 5.994 5.792 -5.282 1.00 0.00 O ATOM 251 NE2 GLN A 19 7.350 6.856 -3.842 1.00 0.00 N ATOM 0 H GLN A 19 3.399 6.251 0.188 1.00 0.00 H new ATOM 0 HA GLN A 19 5.973 6.741 -1.120 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.097 4.733 -1.994 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.063 6.053 -3.146 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.732 5.011 -2.239 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.798 4.050 -3.368 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.689 6.943 -2.884 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.713 7.473 -4.569 1.00 0.00 H new ATOM 260 N ILE A 20 4.616 8.480 -2.715 1.00 0.00 N ATOM 261 CA ILE A 20 4.067 9.755 -3.151 1.00 0.00 C ATOM 262 C ILE A 20 2.811 9.554 -3.991 1.00 0.00 C ATOM 263 O ILE A 20 2.884 9.426 -5.214 1.00 0.00 O ATOM 264 CB ILE A 20 5.097 10.555 -3.969 1.00 0.00 C ATOM 265 CG1 ILE A 20 5.754 9.663 -5.025 1.00 0.00 C ATOM 266 CG2 ILE A 20 6.146 11.165 -3.053 1.00 0.00 C ATOM 267 CD1 ILE A 20 6.170 10.410 -6.273 1.00 0.00 C ATOM 0 H ILE A 20 5.297 8.073 -3.357 1.00 0.00 H new ATOM 0 HA ILE A 20 3.812 10.316 -2.252 1.00 0.00 H new ATOM 0 HB ILE A 20 4.577 11.365 -4.481 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.630 9.183 -4.589 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.060 8.869 -5.301 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.866 11.727 -3.648 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.663 11.834 -2.341 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.662 10.372 -2.512 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.628 9.715 -6.977 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.294 10.867 -6.732 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.888 11.186 -6.010 1.00 0.00 H new ATOM 279 N GLY A 21 1.659 9.526 -3.328 1.00 0.00 N ATOM 280 CA GLY A 21 0.403 9.340 -4.030 1.00 0.00 C ATOM 281 C GLY A 21 -0.101 7.912 -3.949 1.00 0.00 C ATOM 282 O GLY A 21 -1.305 7.667 -4.001 1.00 0.00 O ATOM 0 H GLY A 21 1.573 9.629 -2.317 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.347 10.011 -3.611 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.530 9.618 -5.076 1.00 0.00 H new ATOM 286 N GLU A 22 0.826 6.967 -3.819 1.00 0.00 N ATOM 287 CA GLU A 22 0.470 5.555 -3.730 1.00 0.00 C ATOM 288 C GLU A 22 1.111 4.910 -2.505 1.00 0.00 C ATOM 289 O GLU A 22 1.895 5.541 -1.797 1.00 0.00 O ATOM 290 CB GLU A 22 0.906 4.817 -4.997 1.00 0.00 C ATOM 291 CG GLU A 22 0.514 5.530 -6.280 1.00 0.00 C ATOM 292 CD GLU A 22 0.049 4.572 -7.361 1.00 0.00 C ATOM 293 OE1 GLU A 22 -0.679 3.613 -7.029 1.00 0.00 O ATOM 294 OE2 GLU A 22 0.415 4.781 -8.537 1.00 0.00 O ATOM 0 H GLU A 22 1.828 7.153 -3.773 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.613 5.484 -3.632 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.988 4.688 -4.979 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.466 3.820 -4.996 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.281 6.244 -6.066 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.366 6.102 -6.648 1.00 0.00 H new ATOM 301 N PHE A 23 0.771 3.648 -2.262 1.00 0.00 N ATOM 302 CA PHE A 23 1.314 2.918 -1.122 1.00 0.00 C ATOM 303 C PHE A 23 2.604 2.197 -1.500 1.00 0.00 C ATOM 304 O PHE A 23 2.775 1.767 -2.641 1.00 0.00 O ATOM 305 CB PHE A 23 0.290 1.914 -0.599 1.00 0.00 C ATOM 306 CG PHE A 23 -0.179 0.946 -1.642 1.00 0.00 C ATOM 307 CD1 PHE A 23 0.618 -0.121 -2.021 1.00 0.00 C ATOM 308 CD2 PHE A 23 -1.416 1.104 -2.243 1.00 0.00 C ATOM 309 CE1 PHE A 23 0.189 -1.016 -2.983 1.00 0.00 C ATOM 310 CE2 PHE A 23 -1.852 0.213 -3.206 1.00 0.00 C ATOM 311 CZ PHE A 23 -1.048 -0.848 -3.575 1.00 0.00 C ATOM 0 H PHE A 23 0.123 3.111 -2.838 1.00 0.00 H new ATOM 0 HA PHE A 23 1.540 3.639 -0.336 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.727 1.359 0.231 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.569 2.455 -0.203 1.00 0.00 H new ATOM 0 HD1 PHE A 23 1.585 -0.255 -1.560 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.047 1.932 -1.957 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.819 -1.844 -3.271 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.819 0.346 -3.669 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.386 -1.546 -4.326 1.00 0.00 H new ATOM 321 N GLN A 24 3.508 2.069 -0.535 1.00 0.00 N ATOM 322 CA GLN A 24 4.784 1.400 -0.767 1.00 0.00 C ATOM 323 C GLN A 24 4.983 0.251 0.216 1.00 0.00 C ATOM 324 O GLN A 24 5.667 0.400 1.229 1.00 0.00 O ATOM 325 CB GLN A 24 5.937 2.398 -0.644 1.00 0.00 C ATOM 326 CG GLN A 24 7.302 1.789 -0.925 1.00 0.00 C ATOM 327 CD GLN A 24 8.367 2.838 -1.172 1.00 0.00 C ATOM 328 OE1 GLN A 24 9.149 2.736 -2.117 1.00 0.00 O ATOM 329 NE2 GLN A 24 8.405 3.856 -0.320 1.00 0.00 N ATOM 0 H GLN A 24 3.382 2.419 0.415 1.00 0.00 H new ATOM 0 HA GLN A 24 4.773 0.991 -1.777 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.767 3.223 -1.335 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.936 2.819 0.361 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.599 1.166 -0.081 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.232 1.135 -1.794 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.738 3.902 0.450 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.101 4.592 -0.436 1.00 0.00 H new ATOM 338 N CYS A 25 4.380 -0.893 -0.089 1.00 0.00 N ATOM 339 CA CYS A 25 4.491 -2.067 0.770 1.00 0.00 C ATOM 340 C CYS A 25 5.630 -2.972 0.308 1.00 0.00 C ATOM 341 O CYS A 25 5.708 -3.341 -0.863 1.00 0.00 O ATOM 342 CB CYS A 25 3.175 -2.848 0.776 1.00 0.00 C ATOM 343 SG CYS A 25 2.863 -3.770 2.315 1.00 0.00 S ATOM 0 H CYS A 25 3.810 -1.033 -0.923 1.00 0.00 H new ATOM 0 HA CYS A 25 4.708 -1.726 1.783 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.352 -2.153 0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.177 -3.548 -0.060 1.00 0.00 H new ATOM 348 N ILE A 26 6.510 -3.327 1.239 1.00 0.00 N ATOM 349 CA ILE A 26 7.644 -4.189 0.929 1.00 0.00 C ATOM 350 C ILE A 26 7.306 -5.653 1.186 1.00 0.00 C ATOM 351 O ILE A 26 7.050 -6.050 2.323 1.00 0.00 O ATOM 352 CB ILE A 26 8.884 -3.808 1.759 1.00 0.00 C ATOM 353 CG1 ILE A 26 9.119 -2.298 1.703 1.00 0.00 C ATOM 354 CG2 ILE A 26 10.107 -4.560 1.258 1.00 0.00 C ATOM 355 CD1 ILE A 26 10.194 -1.818 2.655 1.00 0.00 C ATOM 0 H ILE A 26 6.459 -3.031 2.214 1.00 0.00 H new ATOM 0 HA ILE A 26 7.867 -4.049 -0.129 1.00 0.00 H new ATOM 0 HB ILE A 26 8.709 -4.090 2.797 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.394 -2.019 0.686 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.186 -1.784 1.933 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.976 -4.280 1.854 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.936 -5.633 1.347 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.287 -4.307 0.213 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.307 -0.738 2.561 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.911 -2.066 3.678 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.139 -2.304 2.412 1.00 0.00 H new ATOM 367 N CYS A 27 7.308 -6.452 0.125 1.00 0.00 N ATOM 368 CA CYS A 27 7.002 -7.874 0.237 1.00 0.00 C ATOM 369 C CYS A 27 8.255 -8.673 0.584 1.00 0.00 C ATOM 370 O CYS A 27 9.375 -8.185 0.434 1.00 0.00 O ATOM 371 CB CYS A 27 6.396 -8.391 -1.069 1.00 0.00 C ATOM 372 SG CYS A 27 5.458 -9.944 -0.897 1.00 0.00 S ATOM 0 H CYS A 27 7.518 -6.139 -0.823 1.00 0.00 H new ATOM 0 HA CYS A 27 6.277 -8.003 1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.737 -7.625 -1.478 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.197 -8.542 -1.793 1.00 0.00 H new ATOM 377 N MET A 28 8.057 -9.903 1.049 1.00 0.00 N ATOM 378 CA MET A 28 9.170 -10.773 1.420 1.00 0.00 C ATOM 379 C MET A 28 10.199 -10.859 0.293 1.00 0.00 C ATOM 380 O MET A 28 9.951 -10.399 -0.822 1.00 0.00 O ATOM 381 CB MET A 28 8.655 -12.171 1.770 1.00 0.00 C ATOM 382 CG MET A 28 8.644 -12.458 3.262 1.00 0.00 C ATOM 383 SD MET A 28 8.870 -14.208 3.634 1.00 0.00 S ATOM 384 CE MET A 28 10.577 -14.220 4.180 1.00 0.00 C ATOM 0 H MET A 28 7.135 -10.321 1.178 1.00 0.00 H new ATOM 0 HA MET A 28 9.658 -10.344 2.295 1.00 0.00 H new ATOM 0 HB2 MET A 28 7.644 -12.285 1.379 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.276 -12.914 1.270 1.00 0.00 H new ATOM 0 HG2 MET A 28 9.434 -11.883 3.745 1.00 0.00 H new ATOM 0 HG3 MET A 28 7.699 -12.119 3.686 1.00 0.00 H new ATOM 0 HE1 MET A 28 10.675 -14.865 5.053 1.00 0.00 H new ATOM 0 HE2 MET A 28 11.213 -14.595 3.378 1.00 0.00 H new ATOM 0 HE3 MET A 28 10.883 -13.207 4.441 1.00 0.00 H new ATOM 394 N PRO A 29 11.373 -11.453 0.571 1.00 0.00 N ATOM 395 CA PRO A 29 12.439 -11.597 -0.421 1.00 0.00 C ATOM 396 C PRO A 29 12.181 -12.742 -1.394 1.00 0.00 C ATOM 397 O PRO A 29 12.378 -13.911 -1.060 1.00 0.00 O ATOM 398 CB PRO A 29 13.664 -11.891 0.437 1.00 0.00 C ATOM 399 CG PRO A 29 13.122 -12.608 1.625 1.00 0.00 C ATOM 400 CD PRO A 29 11.754 -12.030 1.877 1.00 0.00 C ATOM 0 HA PRO A 29 12.537 -10.713 -1.051 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.388 -12.504 -0.101 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.176 -10.973 0.726 1.00 0.00 H new ATOM 0 HG2 PRO A 29 13.063 -13.680 1.439 1.00 0.00 H new ATOM 0 HG3 PRO A 29 13.769 -12.470 2.492 1.00 0.00 H new ATOM 0 HD2 PRO A 29 11.048 -12.796 2.198 1.00 0.00 H new ATOM 0 HD3 PRO A 29 11.778 -11.271 2.659 1.00 0.00 H new ATOM 408 N GLY A 30 11.739 -12.399 -2.600 1.00 0.00 N ATOM 409 CA GLY A 30 11.463 -13.410 -3.603 1.00 0.00 C ATOM 410 C GLY A 30 9.988 -13.753 -3.693 1.00 0.00 C ATOM 411 O GLY A 30 9.626 -14.900 -3.954 1.00 0.00 O ATOM 0 H GLY A 30 11.567 -11.439 -2.900 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.811 -13.058 -4.574 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.029 -14.312 -3.370 1.00 0.00 H new ATOM 415 N TYR A 31 9.137 -12.756 -3.475 1.00 0.00 N ATOM 416 CA TYR A 31 7.694 -12.957 -3.532 1.00 0.00 C ATOM 417 C TYR A 31 7.103 -12.298 -4.773 1.00 0.00 C ATOM 418 O TYR A 31 7.829 -11.764 -5.613 1.00 0.00 O ATOM 419 CB TYR A 31 7.032 -12.392 -2.275 1.00 0.00 C ATOM 420 CG TYR A 31 6.878 -13.406 -1.164 1.00 0.00 C ATOM 421 CD1 TYR A 31 7.978 -14.093 -0.667 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.631 -13.678 -0.614 1.00 0.00 C ATOM 423 CE1 TYR A 31 7.840 -15.022 0.347 1.00 0.00 C ATOM 424 CE2 TYR A 31 5.486 -14.605 0.400 1.00 0.00 C ATOM 425 CZ TYR A 31 6.593 -15.274 0.877 1.00 0.00 C ATOM 426 OH TYR A 31 6.452 -16.197 1.888 1.00 0.00 O ATOM 0 H TYR A 31 9.422 -11.801 -3.257 1.00 0.00 H new ATOM 0 HA TYR A 31 7.501 -14.028 -3.586 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.623 -11.552 -1.910 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.049 -12.000 -2.537 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.957 -13.898 -1.079 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.761 -13.156 -0.985 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.705 -15.548 0.722 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.510 -14.805 0.817 1.00 0.00 H new ATOM 0 HH TYR A 31 7.037 -15.955 2.636 1.00 0.00 H new ATOM 436 N GLU A 32 5.778 -12.336 -4.884 1.00 0.00 N ATOM 437 CA GLU A 32 5.088 -11.741 -6.023 1.00 0.00 C ATOM 438 C GLU A 32 3.706 -11.240 -5.619 1.00 0.00 C ATOM 439 O GLU A 32 3.263 -11.451 -4.490 1.00 0.00 O ATOM 440 CB GLU A 32 4.965 -12.758 -7.160 1.00 0.00 C ATOM 441 CG GLU A 32 4.476 -14.123 -6.706 1.00 0.00 C ATOM 442 CD GLU A 32 4.889 -15.234 -7.651 1.00 0.00 C ATOM 443 OE1 GLU A 32 4.718 -15.065 -8.877 1.00 0.00 O ATOM 444 OE2 GLU A 32 5.386 -16.272 -7.166 1.00 0.00 O ATOM 0 H GLU A 32 5.161 -12.773 -4.199 1.00 0.00 H new ATOM 0 HA GLU A 32 5.675 -10.891 -6.369 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.280 -12.368 -7.912 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.936 -12.871 -7.642 1.00 0.00 H new ATOM 0 HG2 GLU A 32 4.868 -14.333 -5.711 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.389 -14.107 -6.623 1.00 0.00 H new ATOM 451 N GLY A 33 3.029 -10.575 -6.549 1.00 0.00 N ATOM 452 CA GLY A 33 1.704 -10.053 -6.272 1.00 0.00 C ATOM 453 C GLY A 33 1.691 -8.542 -6.153 1.00 0.00 C ATOM 454 O GLY A 33 2.741 -7.902 -6.173 1.00 0.00 O ATOM 0 H GLY A 33 3.375 -10.388 -7.490 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.023 -10.358 -7.067 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.330 -10.491 -5.346 1.00 0.00 H new ATOM 458 N VAL A 34 0.496 -7.970 -6.030 1.00 0.00 N ATOM 459 CA VAL A 34 0.352 -6.526 -5.909 1.00 0.00 C ATOM 460 C VAL A 34 0.389 -6.092 -4.447 1.00 0.00 C ATOM 461 O VAL A 34 1.125 -5.176 -4.080 1.00 0.00 O ATOM 462 CB VAL A 34 -0.965 -6.036 -6.544 1.00 0.00 C ATOM 463 CG1 VAL A 34 -1.026 -4.516 -6.546 1.00 0.00 C ATOM 464 CG2 VAL A 34 -1.114 -6.584 -7.956 1.00 0.00 C ATOM 0 H VAL A 34 -0.384 -8.485 -6.012 1.00 0.00 H new ATOM 0 HA VAL A 34 1.191 -6.079 -6.441 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.795 -6.409 -5.944 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.963 -4.190 -6.998 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.970 -4.148 -5.521 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.189 -4.119 -7.120 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.049 -6.228 -8.388 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.279 -6.244 -8.568 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.121 -7.674 -7.925 1.00 0.00 H new ATOM 474 N TYR A 35 -0.407 -6.756 -3.617 1.00 0.00 N ATOM 475 CA TYR A 35 -0.464 -6.438 -2.194 1.00 0.00 C ATOM 476 C TYR A 35 0.265 -7.496 -1.371 1.00 0.00 C ATOM 477 O TYR A 35 -0.136 -7.811 -0.251 1.00 0.00 O ATOM 478 CB TYR A 35 -1.919 -6.330 -1.732 1.00 0.00 C ATOM 479 CG TYR A 35 -2.467 -4.920 -1.781 1.00 0.00 C ATOM 480 CD1 TYR A 35 -1.734 -3.850 -1.284 1.00 0.00 C ATOM 481 CD2 TYR A 35 -3.718 -4.661 -2.326 1.00 0.00 C ATOM 482 CE1 TYR A 35 -2.233 -2.562 -1.328 1.00 0.00 C ATOM 483 CE2 TYR A 35 -4.224 -3.375 -2.374 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.477 -2.330 -1.874 1.00 0.00 C ATOM 485 OH TYR A 35 -3.976 -1.049 -1.920 1.00 0.00 O ATOM 0 H TYR A 35 -1.022 -7.518 -3.904 1.00 0.00 H new ATOM 0 HA TYR A 35 0.031 -5.479 -2.041 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.539 -6.974 -2.357 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.996 -6.706 -0.712 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.758 -4.027 -0.856 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.305 -5.478 -2.719 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.651 -1.741 -0.936 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.199 -3.190 -2.801 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.234 -0.410 -1.949 1.00 0.00 H new ATOM 495 N CYS A 36 1.339 -8.044 -1.935 1.00 0.00 N ATOM 496 CA CYS A 36 2.125 -9.069 -1.252 1.00 0.00 C ATOM 497 C CYS A 36 1.225 -10.171 -0.701 1.00 0.00 C ATOM 498 O CYS A 36 0.696 -10.061 0.405 1.00 0.00 O ATOM 499 CB CYS A 36 2.938 -8.444 -0.117 1.00 0.00 C ATOM 500 SG CYS A 36 4.166 -9.567 0.624 1.00 0.00 S ATOM 0 H CYS A 36 1.685 -7.796 -2.862 1.00 0.00 H new ATOM 0 HA CYS A 36 2.806 -9.512 -1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.452 -7.561 -0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.254 -8.106 0.662 1.00 0.00 H new ATOM 505 N GLU A 37 1.055 -11.233 -1.481 1.00 0.00 N ATOM 506 CA GLU A 37 0.217 -12.354 -1.070 1.00 0.00 C ATOM 507 C GLU A 37 0.385 -13.537 -2.020 1.00 0.00 C ATOM 508 O GLU A 37 0.409 -14.691 -1.590 1.00 0.00 O ATOM 509 CB GLU A 37 -1.253 -11.924 -1.019 1.00 0.00 C ATOM 510 CG GLU A 37 -2.214 -13.059 -0.703 1.00 0.00 C ATOM 511 CD GLU A 37 -1.831 -13.817 0.552 1.00 0.00 C ATOM 512 OE1 GLU A 37 -1.029 -14.769 0.450 1.00 0.00 O ATOM 513 OE2 GLU A 37 -2.333 -13.459 1.639 1.00 0.00 O ATOM 0 H GLU A 37 1.485 -11.341 -2.399 1.00 0.00 H new ATOM 0 HA GLU A 37 0.531 -12.667 -0.074 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.368 -11.143 -0.267 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.527 -11.485 -1.978 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.220 -12.656 -0.586 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.243 -13.750 -1.545 1.00 0.00 H new ATOM 520 N ILE A 38 0.498 -13.245 -3.312 1.00 0.00 N ATOM 521 CA ILE A 38 0.662 -14.286 -4.319 1.00 0.00 C ATOM 522 C ILE A 38 2.137 -14.597 -4.551 1.00 0.00 C ATOM 523 O ILE A 38 2.576 -15.734 -4.381 1.00 0.00 O ATOM 524 CB ILE A 38 0.021 -13.879 -5.659 1.00 0.00 C ATOM 525 CG1 ILE A 38 -1.369 -13.282 -5.428 1.00 0.00 C ATOM 526 CG2 ILE A 38 -0.061 -15.078 -6.593 1.00 0.00 C ATOM 527 CD1 ILE A 38 -2.343 -14.248 -4.792 1.00 0.00 C ATOM 0 H ILE A 38 0.479 -12.296 -3.686 1.00 0.00 H new ATOM 0 HA ILE A 38 0.159 -15.175 -3.939 1.00 0.00 H new ATOM 0 HB ILE A 38 0.648 -13.119 -6.126 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.276 -12.401 -4.793 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.774 -12.946 -6.382 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.516 -14.774 -7.536 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.942 -15.462 -6.781 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.667 -15.858 -6.132 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.307 -13.757 -4.658 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.465 -15.118 -5.437 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.960 -14.566 -3.822 1.00 0.00 H new