USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.0211 X(o=-0.021,f=-0.033) USER MOD Single : A 12 ASN : amide:sc= -1.32 K(o=-1.3,f=-1.9!) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.782 USER MOD Single : A 19 GLN : amide:sc= -1.59 K(o=-1.6,f=-10!) USER MOD Single : A 24 GLN : amide:sc= -0.244 K(o=-0.24,f=-1.2!) USER MOD Single : A 28 MET CE :methyl -139:sc= -5.21! (180deg=-10.7!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 5 -8.066 8.663 -1.684 1.00 0.00 N ATOM 59 CA CYS A 5 -8.576 7.467 -1.025 1.00 0.00 C ATOM 60 C CYS A 5 -10.037 7.225 -1.390 1.00 0.00 C ATOM 61 O CYS A 5 -10.846 6.847 -0.541 1.00 0.00 O ATOM 62 CB CYS A 5 -8.430 7.593 0.493 1.00 0.00 C ATOM 63 SG CYS A 5 -6.798 8.198 1.034 1.00 0.00 S ATOM 0 HA CYS A 5 -7.989 6.615 -1.369 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.199 8.269 0.867 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -8.614 6.619 0.947 1.00 0.00 H new ATOM 68 N ILE A 6 -10.368 7.443 -2.658 1.00 0.00 N ATOM 69 CA ILE A 6 -11.732 7.249 -3.136 1.00 0.00 C ATOM 70 C ILE A 6 -11.860 5.945 -3.918 1.00 0.00 C ATOM 71 O ILE A 6 -12.932 5.342 -3.966 1.00 0.00 O ATOM 72 CB ILE A 6 -12.187 8.424 -4.027 1.00 0.00 C ATOM 73 CG1 ILE A 6 -13.657 8.254 -4.423 1.00 0.00 C ATOM 74 CG2 ILE A 6 -11.306 8.531 -5.265 1.00 0.00 C ATOM 75 CD1 ILE A 6 -14.623 8.521 -3.288 1.00 0.00 C ATOM 0 H ILE A 6 -9.711 7.754 -3.373 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.374 7.203 -2.257 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.087 9.348 -3.458 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -13.883 8.929 -5.248 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -13.811 7.239 -4.790 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.643 9.365 -5.880 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.272 8.697 -4.963 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.372 7.607 -5.839 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -15.645 8.382 -3.640 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -14.424 7.829 -2.470 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -14.497 9.545 -2.936 1.00 0.00 H new ATOM 87 N SER A 7 -10.761 5.514 -4.530 1.00 0.00 N ATOM 88 CA SER A 7 -10.752 4.282 -5.310 1.00 0.00 C ATOM 89 C SER A 7 -9.919 3.202 -4.624 1.00 0.00 C ATOM 90 O SER A 7 -10.112 2.010 -4.869 1.00 0.00 O ATOM 91 CB SER A 7 -10.205 4.548 -6.714 1.00 0.00 C ATOM 92 OG SER A 7 -8.788 4.581 -6.712 1.00 0.00 O ATOM 0 H SER A 7 -9.865 6.000 -4.500 1.00 0.00 H new ATOM 0 HA SER A 7 -11.779 3.925 -5.386 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.553 3.772 -7.396 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.593 5.496 -7.085 1.00 0.00 H new ATOM 0 HG SER A 7 -8.463 4.751 -7.621 1.00 0.00 H new ATOM 98 N ASN A 8 -8.993 3.622 -3.766 1.00 0.00 N ATOM 99 CA ASN A 8 -8.133 2.687 -3.049 1.00 0.00 C ATOM 100 C ASN A 8 -7.234 1.921 -4.019 1.00 0.00 C ATOM 101 O ASN A 8 -7.612 0.865 -4.525 1.00 0.00 O ATOM 102 CB ASN A 8 -8.976 1.704 -2.231 1.00 0.00 C ATOM 103 CG ASN A 8 -9.132 2.140 -0.788 1.00 0.00 C ATOM 104 OD1 ASN A 8 -9.753 3.162 -0.499 1.00 0.00 O ATOM 105 ND2 ASN A 8 -8.567 1.362 0.129 1.00 0.00 N ATOM 0 H ASN A 8 -8.820 4.604 -3.551 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.502 3.262 -2.371 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.961 1.607 -2.687 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.512 0.718 -2.262 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.639 1.604 1.117 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.061 0.523 -0.155 1.00 0.00 H new ATOM 112 N PRO A 9 -6.027 2.448 -4.292 1.00 0.00 N ATOM 113 CA PRO A 9 -5.073 1.811 -5.209 1.00 0.00 C ATOM 114 C PRO A 9 -4.759 0.370 -4.819 1.00 0.00 C ATOM 115 O PRO A 9 -4.297 -0.416 -5.647 1.00 0.00 O ATOM 116 CB PRO A 9 -3.820 2.682 -5.085 1.00 0.00 C ATOM 117 CG PRO A 9 -4.324 4.004 -4.624 1.00 0.00 C ATOM 118 CD PRO A 9 -5.495 3.705 -3.734 1.00 0.00 C ATOM 0 HA PRO A 9 -5.468 1.750 -6.223 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.112 2.258 -4.373 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.301 2.767 -6.039 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.551 4.551 -4.084 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.623 4.625 -5.468 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.191 3.587 -2.694 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.236 4.504 -3.761 1.00 0.00 H new ATOM 126 N CYS A 10 -5.015 0.021 -3.559 1.00 0.00 N ATOM 127 CA CYS A 10 -4.758 -1.333 -3.072 1.00 0.00 C ATOM 128 C CYS A 10 -5.343 -2.372 -4.029 1.00 0.00 C ATOM 129 O CYS A 10 -6.066 -2.027 -4.963 1.00 0.00 O ATOM 130 CB CYS A 10 -5.346 -1.521 -1.671 1.00 0.00 C ATOM 131 SG CYS A 10 -4.931 -0.195 -0.485 1.00 0.00 S ATOM 0 H CYS A 10 -5.399 0.655 -2.859 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.678 -1.475 -3.022 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.431 -1.590 -1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.996 -2.472 -1.269 1.00 0.00 H new ATOM 136 N GLN A 11 -5.023 -3.642 -3.798 1.00 0.00 N ATOM 137 CA GLN A 11 -5.518 -4.716 -4.656 1.00 0.00 C ATOM 138 C GLN A 11 -6.274 -5.774 -3.856 1.00 0.00 C ATOM 139 O GLN A 11 -7.287 -6.302 -4.314 1.00 0.00 O ATOM 140 CB GLN A 11 -4.359 -5.365 -5.416 1.00 0.00 C ATOM 141 CG GLN A 11 -4.426 -5.160 -6.920 1.00 0.00 C ATOM 142 CD GLN A 11 -5.592 -5.893 -7.556 1.00 0.00 C ATOM 143 OE1 GLN A 11 -6.643 -5.306 -7.813 1.00 0.00 O ATOM 144 NE2 GLN A 11 -5.411 -7.183 -7.813 1.00 0.00 N ATOM 0 H GLN A 11 -4.428 -3.952 -3.030 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.214 -4.273 -5.368 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.419 -4.958 -5.044 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.350 -6.434 -5.204 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.510 -4.095 -7.135 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.495 -5.503 -7.372 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.523 -7.629 -7.583 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.160 -7.728 -8.240 1.00 0.00 H new ATOM 153 N ASN A 12 -5.775 -6.086 -2.665 1.00 0.00 N ATOM 154 CA ASN A 12 -6.409 -7.091 -1.818 1.00 0.00 C ATOM 155 C ASN A 12 -7.453 -6.456 -0.898 1.00 0.00 C ATOM 156 O ASN A 12 -8.628 -6.368 -1.255 1.00 0.00 O ATOM 157 CB ASN A 12 -5.355 -7.840 -0.997 1.00 0.00 C ATOM 158 CG ASN A 12 -4.529 -8.787 -1.845 1.00 0.00 C ATOM 159 OD1 ASN A 12 -4.942 -9.186 -2.934 1.00 0.00 O ATOM 160 ND2 ASN A 12 -3.352 -9.152 -1.348 1.00 0.00 N ATOM 0 H ASN A 12 -4.938 -5.661 -2.265 1.00 0.00 H new ATOM 0 HA ASN A 12 -6.920 -7.805 -2.465 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.695 -7.119 -0.514 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -5.848 -8.402 -0.204 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.751 -9.787 -1.873 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.049 -8.797 -0.441 1.00 0.00 H new ATOM 167 N ASP A 13 -7.025 -6.017 0.282 1.00 0.00 N ATOM 168 CA ASP A 13 -7.934 -5.397 1.238 1.00 0.00 C ATOM 169 C ASP A 13 -7.204 -4.374 2.101 1.00 0.00 C ATOM 170 O ASP A 13 -7.504 -4.220 3.284 1.00 0.00 O ATOM 171 CB ASP A 13 -8.578 -6.463 2.124 1.00 0.00 C ATOM 172 CG ASP A 13 -9.925 -6.027 2.669 1.00 0.00 C ATOM 173 OD1 ASP A 13 -9.972 -5.005 3.384 1.00 0.00 O ATOM 174 OD2 ASP A 13 -10.931 -6.708 2.379 1.00 0.00 O ATOM 0 H ASP A 13 -6.057 -6.079 0.598 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.713 -4.880 0.678 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.701 -7.382 1.551 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -7.910 -6.693 2.954 1.00 0.00 H new ATOM 179 N ALA A 14 -6.242 -3.680 1.503 1.00 0.00 N ATOM 180 CA ALA A 14 -5.470 -2.677 2.223 1.00 0.00 C ATOM 181 C ALA A 14 -6.195 -1.336 2.247 1.00 0.00 C ATOM 182 O ALA A 14 -7.091 -1.088 1.439 1.00 0.00 O ATOM 183 CB ALA A 14 -4.091 -2.522 1.601 1.00 0.00 C ATOM 0 H ALA A 14 -5.979 -3.794 0.524 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.355 -3.016 3.252 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.527 -1.769 2.151 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.563 -3.475 1.645 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.194 -2.211 0.561 1.00 0.00 H new ATOM 189 N THR A 15 -5.802 -0.476 3.179 1.00 0.00 N ATOM 190 CA THR A 15 -6.412 0.842 3.313 1.00 0.00 C ATOM 191 C THR A 15 -5.587 1.899 2.585 1.00 0.00 C ATOM 192 O THR A 15 -4.595 1.583 1.928 1.00 0.00 O ATOM 193 CB THR A 15 -6.556 1.215 4.791 1.00 0.00 C ATOM 194 OG1 THR A 15 -5.816 0.326 5.609 1.00 0.00 O ATOM 195 CG2 THR A 15 -7.990 1.196 5.275 1.00 0.00 C ATOM 0 H THR A 15 -5.062 -0.668 3.855 1.00 0.00 H new ATOM 0 HA THR A 15 -7.402 0.805 2.859 1.00 0.00 H new ATOM 0 HB THR A 15 -6.175 2.233 4.870 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.920 0.583 6.549 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.022 1.469 6.330 1.00 0.00 H new ATOM 0 HG22 THR A 15 -8.578 1.909 4.697 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.404 0.196 5.147 1.00 0.00 H new ATOM 203 N CYS A 16 -6.005 3.154 2.707 1.00 0.00 N ATOM 204 CA CYS A 16 -5.306 4.259 2.061 1.00 0.00 C ATOM 205 C CYS A 16 -4.417 4.994 3.058 1.00 0.00 C ATOM 206 O CYS A 16 -4.680 4.993 4.260 1.00 0.00 O ATOM 207 CB CYS A 16 -6.310 5.232 1.442 1.00 0.00 C ATOM 208 SG CYS A 16 -5.546 6.659 0.605 1.00 0.00 S ATOM 0 H CYS A 16 -6.824 3.432 3.247 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.676 3.848 1.272 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.928 4.692 0.725 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.975 5.597 2.224 1.00 0.00 H new ATOM 213 N LEU A 17 -3.361 5.623 2.550 1.00 0.00 N ATOM 214 CA LEU A 17 -2.432 6.362 3.396 1.00 0.00 C ATOM 215 C LEU A 17 -1.609 7.345 2.569 1.00 0.00 C ATOM 216 O LEU A 17 -0.531 7.008 2.077 1.00 0.00 O ATOM 217 CB LEU A 17 -1.505 5.396 4.136 1.00 0.00 C ATOM 218 CG LEU A 17 -0.855 5.960 5.400 1.00 0.00 C ATOM 219 CD1 LEU A 17 -0.729 4.881 6.464 1.00 0.00 C ATOM 220 CD2 LEU A 17 0.508 6.554 5.077 1.00 0.00 C ATOM 0 H LEU A 17 -3.128 5.635 1.557 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.013 6.927 4.126 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.074 4.506 4.405 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.718 5.077 3.453 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.493 6.753 5.791 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.264 5.302 7.356 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.719 4.501 6.716 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.113 4.066 6.084 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.957 6.951 5.987 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.153 5.780 4.662 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.392 7.358 4.350 1.00 0.00 H new ATOM 232 N ASP A 18 -2.123 8.561 2.420 1.00 0.00 N ATOM 233 CA ASP A 18 -1.436 9.593 1.651 1.00 0.00 C ATOM 234 C ASP A 18 -1.552 10.951 2.335 1.00 0.00 C ATOM 235 O ASP A 18 -2.611 11.308 2.851 1.00 0.00 O ATOM 236 CB ASP A 18 -2.009 9.672 0.236 1.00 0.00 C ATOM 237 CG ASP A 18 -0.966 10.076 -0.789 1.00 0.00 C ATOM 238 OD1 ASP A 18 0.218 9.721 -0.604 1.00 0.00 O ATOM 239 OD2 ASP A 18 -1.333 10.749 -1.775 1.00 0.00 O ATOM 0 H ASP A 18 -3.013 8.856 2.821 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.381 9.324 1.594 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.428 8.704 -0.038 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.829 10.390 0.219 1.00 0.00 H new ATOM 244 N GLN A 19 -0.457 11.704 2.335 1.00 0.00 N ATOM 245 CA GLN A 19 -0.437 13.023 2.957 1.00 0.00 C ATOM 246 C GLN A 19 -0.211 14.113 1.912 1.00 0.00 C ATOM 247 O GLN A 19 -1.044 15.003 1.739 1.00 0.00 O ATOM 248 CB GLN A 19 0.654 13.090 4.026 1.00 0.00 C ATOM 249 CG GLN A 19 0.153 12.780 5.427 1.00 0.00 C ATOM 250 CD GLN A 19 0.006 11.292 5.678 1.00 0.00 C ATOM 251 OE1 GLN A 19 -0.279 10.521 4.762 1.00 0.00 O ATOM 252 NE2 GLN A 19 0.199 10.881 6.927 1.00 0.00 N ATOM 0 H GLN A 19 0.428 11.424 1.912 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.406 13.191 3.427 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.447 12.387 3.769 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.097 14.086 4.020 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.844 13.201 6.157 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.810 13.267 5.581 1.00 0.00 H new ATOM 0 HE21 GLN A 19 0.434 11.555 7.655 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.112 9.891 7.157 1.00 0.00 H new ATOM 261 N ILE A 20 0.921 14.036 1.220 1.00 0.00 N ATOM 262 CA ILE A 20 1.255 15.016 0.192 1.00 0.00 C ATOM 263 C ILE A 20 1.972 14.361 -0.984 1.00 0.00 C ATOM 264 O ILE A 20 1.650 14.623 -2.144 1.00 0.00 O ATOM 265 CB ILE A 20 2.139 16.147 0.760 1.00 0.00 C ATOM 266 CG1 ILE A 20 2.390 17.215 -0.305 1.00 0.00 C ATOM 267 CG2 ILE A 20 3.454 15.586 1.279 1.00 0.00 C ATOM 268 CD1 ILE A 20 1.122 17.821 -0.867 1.00 0.00 C ATOM 0 H ILE A 20 1.622 13.307 1.352 1.00 0.00 H new ATOM 0 HA ILE A 20 0.314 15.442 -0.156 1.00 0.00 H new ATOM 0 HB ILE A 20 1.613 16.612 1.594 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.002 18.008 0.125 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.965 16.775 -1.120 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.064 16.397 1.676 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.254 14.862 2.069 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.987 15.096 0.464 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.378 18.570 -1.616 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.518 17.039 -1.327 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.556 18.291 -0.063 1.00 0.00 H new ATOM 280 N GLY A 21 2.945 13.508 -0.680 1.00 0.00 N ATOM 281 CA GLY A 21 3.690 12.830 -1.725 1.00 0.00 C ATOM 282 C GLY A 21 4.222 11.482 -1.280 1.00 0.00 C ATOM 283 O GLY A 21 5.341 11.105 -1.623 1.00 0.00 O ATOM 0 H GLY A 21 3.231 13.274 0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.047 12.694 -2.595 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.523 13.459 -2.040 1.00 0.00 H new ATOM 287 N GLU A 22 3.416 10.755 -0.512 1.00 0.00 N ATOM 288 CA GLU A 22 3.812 9.442 -0.018 1.00 0.00 C ATOM 289 C GLU A 22 2.594 8.542 0.164 1.00 0.00 C ATOM 290 O GLU A 22 2.100 8.368 1.279 1.00 0.00 O ATOM 291 CB GLU A 22 4.564 9.577 1.306 1.00 0.00 C ATOM 292 CG GLU A 22 5.406 8.362 1.656 1.00 0.00 C ATOM 293 CD GLU A 22 6.642 8.720 2.456 1.00 0.00 C ATOM 294 OE1 GLU A 22 6.526 9.538 3.394 1.00 0.00 O ATOM 295 OE2 GLU A 22 7.727 8.183 2.147 1.00 0.00 O ATOM 0 H GLU A 22 2.486 11.053 -0.219 1.00 0.00 H new ATOM 0 HA GLU A 22 4.472 8.986 -0.756 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.209 10.454 1.259 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.845 9.752 2.106 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.801 7.657 2.226 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.706 7.856 0.738 1.00 0.00 H new ATOM 302 N PHE A 23 2.114 7.971 -0.936 1.00 0.00 N ATOM 303 CA PHE A 23 0.955 7.089 -0.894 1.00 0.00 C ATOM 304 C PHE A 23 1.378 5.643 -0.661 1.00 0.00 C ATOM 305 O PHE A 23 2.270 5.129 -1.337 1.00 0.00 O ATOM 306 CB PHE A 23 0.159 7.195 -2.196 1.00 0.00 C ATOM 307 CG PHE A 23 -1.241 6.659 -2.086 1.00 0.00 C ATOM 308 CD1 PHE A 23 -1.465 5.313 -1.848 1.00 0.00 C ATOM 309 CD2 PHE A 23 -2.330 7.504 -2.221 1.00 0.00 C ATOM 310 CE1 PHE A 23 -2.752 4.819 -1.746 1.00 0.00 C ATOM 311 CE2 PHE A 23 -3.619 7.015 -2.121 1.00 0.00 C ATOM 312 CZ PHE A 23 -3.830 5.671 -1.883 1.00 0.00 C ATOM 0 H PHE A 23 2.510 8.104 -1.867 1.00 0.00 H new ATOM 0 HA PHE A 23 0.323 7.402 -0.063 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.117 8.240 -2.503 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.687 6.653 -2.981 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.625 4.642 -1.741 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.170 8.556 -2.406 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.914 3.768 -1.559 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.460 7.683 -2.229 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.836 5.287 -1.804 1.00 0.00 H new ATOM 322 N GLN A 24 0.730 4.990 0.298 1.00 0.00 N ATOM 323 CA GLN A 24 1.038 3.602 0.618 1.00 0.00 C ATOM 324 C GLN A 24 -0.197 2.876 1.147 1.00 0.00 C ATOM 325 O GLN A 24 -0.966 3.431 1.932 1.00 0.00 O ATOM 326 CB GLN A 24 2.166 3.534 1.651 1.00 0.00 C ATOM 327 CG GLN A 24 3.160 2.414 1.391 1.00 0.00 C ATOM 328 CD GLN A 24 2.984 1.245 2.340 1.00 0.00 C ATOM 329 OE1 GLN A 24 2.640 1.425 3.508 1.00 0.00 O ATOM 330 NE2 GLN A 24 3.219 0.037 1.840 1.00 0.00 N ATOM 0 H GLN A 24 -0.011 5.400 0.866 1.00 0.00 H new ATOM 0 HA GLN A 24 1.362 3.108 -0.298 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.697 4.486 1.660 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.733 3.401 2.642 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.047 2.064 0.365 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.174 2.804 1.485 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.502 -0.065 0.865 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.116 -0.788 2.431 1.00 0.00 H new ATOM 339 N CYS A 25 -0.376 1.634 0.712 1.00 0.00 N ATOM 340 CA CYS A 25 -1.513 0.828 1.143 1.00 0.00 C ATOM 341 C CYS A 25 -1.167 0.040 2.403 1.00 0.00 C ATOM 342 O CYS A 25 -0.112 -0.588 2.480 1.00 0.00 O ATOM 343 CB CYS A 25 -1.935 -0.137 0.030 1.00 0.00 C ATOM 344 SG CYS A 25 -3.156 0.546 -1.139 1.00 0.00 S ATOM 0 H CYS A 25 0.252 1.163 0.061 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.341 1.501 1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.048 -0.440 -0.526 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.349 -1.037 0.484 1.00 0.00 H new ATOM 349 N ILE A 26 -2.061 0.072 3.386 1.00 0.00 N ATOM 350 CA ILE A 26 -1.843 -0.649 4.635 1.00 0.00 C ATOM 351 C ILE A 26 -2.405 -2.062 4.543 1.00 0.00 C ATOM 352 O ILE A 26 -3.589 -2.250 4.270 1.00 0.00 O ATOM 353 CB ILE A 26 -2.492 0.076 5.829 1.00 0.00 C ATOM 354 CG1 ILE A 26 -2.090 1.551 5.842 1.00 0.00 C ATOM 355 CG2 ILE A 26 -2.095 -0.599 7.133 1.00 0.00 C ATOM 356 CD1 ILE A 26 -0.601 1.770 5.999 1.00 0.00 C ATOM 0 H ILE A 26 -2.940 0.587 3.342 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.766 -0.692 4.797 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.576 0.018 5.725 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.422 2.018 4.915 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.611 2.054 6.657 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.560 -0.077 7.969 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.429 -1.637 7.122 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.011 -0.568 7.244 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.389 2.839 6.000 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.266 1.333 6.940 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.074 1.296 5.171 1.00 0.00 H new ATOM 368 N CYS A 27 -1.549 -3.054 4.760 1.00 0.00 N ATOM 369 CA CYS A 27 -1.967 -4.450 4.683 1.00 0.00 C ATOM 370 C CYS A 27 -1.535 -5.235 5.921 1.00 0.00 C ATOM 371 O CYS A 27 -1.187 -4.653 6.948 1.00 0.00 O ATOM 372 CB CYS A 27 -1.397 -5.091 3.418 1.00 0.00 C ATOM 373 SG CYS A 27 0.421 -5.029 3.300 1.00 0.00 S ATOM 0 H CYS A 27 -0.564 -2.919 4.990 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.056 -4.477 4.642 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.717 -6.132 3.376 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.823 -4.592 2.548 1.00 0.00 H new ATOM 378 N MET A 28 -1.575 -6.562 5.817 1.00 0.00 N ATOM 379 CA MET A 28 -1.205 -7.434 6.925 1.00 0.00 C ATOM 380 C MET A 28 0.285 -7.768 6.901 1.00 0.00 C ATOM 381 O MET A 28 0.860 -8.010 5.839 1.00 0.00 O ATOM 382 CB MET A 28 -2.018 -8.730 6.861 1.00 0.00 C ATOM 383 CG MET A 28 -1.713 -9.704 7.991 1.00 0.00 C ATOM 384 SD MET A 28 -2.773 -9.465 9.431 1.00 0.00 S ATOM 385 CE MET A 28 -1.596 -9.727 10.758 1.00 0.00 C ATOM 0 H MET A 28 -1.861 -7.056 4.972 1.00 0.00 H new ATOM 0 HA MET A 28 -1.422 -6.904 7.853 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.079 -8.483 6.883 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.825 -9.222 5.908 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.830 -10.724 7.626 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.671 -9.590 8.290 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.064 -10.312 11.549 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.729 -10.264 10.374 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.278 -8.764 11.158 1.00 0.00 H new ATOM 395 N PRO A 29 0.928 -7.806 8.083 1.00 0.00 N ATOM 396 CA PRO A 29 2.352 -8.134 8.210 1.00 0.00 C ATOM 397 C PRO A 29 2.706 -9.420 7.470 1.00 0.00 C ATOM 398 O PRO A 29 2.647 -10.511 8.037 1.00 0.00 O ATOM 399 CB PRO A 29 2.549 -8.316 9.726 1.00 0.00 C ATOM 400 CG PRO A 29 1.174 -8.382 10.301 1.00 0.00 C ATOM 401 CD PRO A 29 0.322 -7.550 9.392 1.00 0.00 C ATOM 0 HA PRO A 29 2.990 -7.363 7.778 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.109 -9.226 9.943 1.00 0.00 H new ATOM 0 HB3 PRO A 29 3.113 -7.486 10.151 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.815 -9.410 10.344 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.155 -7.995 11.320 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.724 -7.854 9.423 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.355 -6.493 9.657 1.00 0.00 H new ATOM 409 N GLY A 30 3.068 -9.283 6.200 1.00 0.00 N ATOM 410 CA GLY A 30 3.418 -10.441 5.398 1.00 0.00 C ATOM 411 C GLY A 30 3.141 -10.228 3.922 1.00 0.00 C ATOM 412 O GLY A 30 3.700 -10.922 3.073 1.00 0.00 O ATOM 0 H GLY A 30 3.126 -8.390 5.710 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.475 -10.670 5.537 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.856 -11.306 5.749 1.00 0.00 H new ATOM 416 N TYR A 31 2.278 -9.262 3.615 1.00 0.00 N ATOM 417 CA TYR A 31 1.933 -8.956 2.232 1.00 0.00 C ATOM 418 C TYR A 31 2.889 -7.909 1.665 1.00 0.00 C ATOM 419 O TYR A 31 3.022 -6.816 2.214 1.00 0.00 O ATOM 420 CB TYR A 31 0.490 -8.450 2.143 1.00 0.00 C ATOM 421 CG TYR A 31 -0.556 -9.480 2.523 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.355 -10.833 2.276 1.00 0.00 C ATOM 423 CD2 TYR A 31 -1.750 -9.096 3.123 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.310 -11.771 2.616 1.00 0.00 C ATOM 425 CE2 TYR A 31 -2.710 -10.028 3.466 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.486 -11.364 3.210 1.00 0.00 C ATOM 427 OH TYR A 31 -3.440 -12.295 3.550 1.00 0.00 O ATOM 0 H TYR A 31 1.806 -8.679 4.306 1.00 0.00 H new ATOM 0 HA TYR A 31 2.023 -9.869 1.644 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.381 -7.582 2.793 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.298 -8.112 1.125 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.564 -11.156 1.810 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.930 -8.050 3.324 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.137 -12.818 2.418 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.631 -9.712 3.932 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.207 -11.843 3.960 1.00 0.00 H new ATOM 437 N GLU A 32 3.558 -8.256 0.571 1.00 0.00 N ATOM 438 CA GLU A 32 4.509 -7.348 -0.063 1.00 0.00 C ATOM 439 C GLU A 32 3.908 -6.698 -1.305 1.00 0.00 C ATOM 440 O GLU A 32 2.730 -6.889 -1.608 1.00 0.00 O ATOM 441 CB GLU A 32 5.788 -8.102 -0.435 1.00 0.00 C ATOM 442 CG GLU A 32 6.823 -8.130 0.677 1.00 0.00 C ATOM 443 CD GLU A 32 7.713 -6.902 0.677 1.00 0.00 C ATOM 444 OE1 GLU A 32 8.205 -6.526 -0.408 1.00 0.00 O ATOM 445 OE2 GLU A 32 7.917 -6.318 1.761 1.00 0.00 O ATOM 0 H GLU A 32 3.460 -9.158 0.105 1.00 0.00 H new ATOM 0 HA GLU A 32 4.749 -6.560 0.650 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.530 -9.126 -0.706 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.228 -7.640 -1.318 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.316 -8.206 1.639 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.441 -9.022 0.571 1.00 0.00 H new ATOM 452 N GLY A 33 4.726 -5.932 -2.021 1.00 0.00 N ATOM 453 CA GLY A 33 4.259 -5.267 -3.223 1.00 0.00 C ATOM 454 C GLY A 33 4.380 -3.759 -3.135 1.00 0.00 C ATOM 455 O GLY A 33 4.933 -3.229 -2.171 1.00 0.00 O ATOM 0 H GLY A 33 5.704 -5.760 -1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.832 -5.625 -4.079 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.218 -5.535 -3.402 1.00 0.00 H new ATOM 459 N VAL A 34 3.858 -3.065 -4.141 1.00 0.00 N ATOM 460 CA VAL A 34 3.907 -1.609 -4.171 1.00 0.00 C ATOM 461 C VAL A 34 2.680 -1.009 -3.493 1.00 0.00 C ATOM 462 O VAL A 34 2.745 0.074 -2.912 1.00 0.00 O ATOM 463 CB VAL A 34 3.995 -1.077 -5.615 1.00 0.00 C ATOM 464 CG1 VAL A 34 5.293 -1.524 -6.270 1.00 0.00 C ATOM 465 CG2 VAL A 34 2.792 -1.531 -6.429 1.00 0.00 C ATOM 0 H VAL A 34 3.396 -3.488 -4.946 1.00 0.00 H new ATOM 0 HA VAL A 34 4.804 -1.310 -3.629 1.00 0.00 H new ATOM 0 HB VAL A 34 3.988 0.012 -5.582 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.338 -1.139 -7.289 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.139 -1.141 -5.700 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.334 -2.613 -6.291 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.874 -1.145 -7.445 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.761 -2.620 -6.456 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.878 -1.154 -5.970 1.00 0.00 H new ATOM 475 N TYR A 35 1.564 -1.725 -3.568 1.00 0.00 N ATOM 476 CA TYR A 35 0.320 -1.270 -2.959 1.00 0.00 C ATOM 477 C TYR A 35 -0.204 -2.295 -1.958 1.00 0.00 C ATOM 478 O TYR A 35 -1.404 -2.360 -1.695 1.00 0.00 O ATOM 479 CB TYR A 35 -0.736 -1.008 -4.034 1.00 0.00 C ATOM 480 CG TYR A 35 -0.727 0.409 -4.557 1.00 0.00 C ATOM 481 CD1 TYR A 35 -0.654 1.489 -3.687 1.00 0.00 C ATOM 482 CD2 TYR A 35 -0.793 0.668 -5.920 1.00 0.00 C ATOM 483 CE1 TYR A 35 -0.648 2.786 -4.159 1.00 0.00 C ATOM 484 CE2 TYR A 35 -0.787 1.964 -6.401 1.00 0.00 C ATOM 485 CZ TYR A 35 -0.714 3.019 -5.516 1.00 0.00 C ATOM 486 OH TYR A 35 -0.707 4.311 -5.990 1.00 0.00 O ATOM 0 H TYR A 35 1.495 -2.624 -4.045 1.00 0.00 H new ATOM 0 HA TYR A 35 0.527 -0.341 -2.428 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.574 -1.694 -4.865 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.722 -1.229 -3.625 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.601 1.311 -2.623 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.850 -0.156 -6.615 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.592 3.614 -3.468 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.839 2.149 -7.464 1.00 0.00 H new ATOM 0 HH TYR A 35 -0.758 4.301 -6.969 1.00 0.00 H new ATOM 496 N CYS A 36 0.703 -3.096 -1.404 1.00 0.00 N ATOM 497 CA CYS A 36 0.324 -4.115 -0.434 1.00 0.00 C ATOM 498 C CYS A 36 -0.650 -5.113 -1.053 1.00 0.00 C ATOM 499 O CYS A 36 -1.865 -4.918 -1.003 1.00 0.00 O ATOM 500 CB CYS A 36 -0.312 -3.461 0.794 1.00 0.00 C ATOM 501 SG CYS A 36 0.795 -3.339 2.236 1.00 0.00 S ATOM 0 H CYS A 36 1.701 -3.058 -1.610 1.00 0.00 H new ATOM 0 HA CYS A 36 1.223 -4.650 -0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.650 -2.460 0.524 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.197 -4.031 1.077 1.00 0.00 H new ATOM 506 N GLU A 37 -0.114 -6.177 -1.642 1.00 0.00 N ATOM 507 CA GLU A 37 -0.946 -7.195 -2.272 1.00 0.00 C ATOM 508 C GLU A 37 -0.101 -8.346 -2.810 1.00 0.00 C ATOM 509 O GLU A 37 -0.335 -8.836 -3.915 1.00 0.00 O ATOM 510 CB GLU A 37 -1.768 -6.575 -3.405 1.00 0.00 C ATOM 511 CG GLU A 37 -0.960 -5.665 -4.318 1.00 0.00 C ATOM 512 CD GLU A 37 -0.567 -6.343 -5.617 1.00 0.00 C ATOM 513 OE1 GLU A 37 -1.325 -7.219 -6.081 1.00 0.00 O ATOM 514 OE2 GLU A 37 0.499 -5.997 -6.169 1.00 0.00 O ATOM 0 H GLU A 37 0.889 -6.356 -1.696 1.00 0.00 H new ATOM 0 HA GLU A 37 -1.620 -7.595 -1.514 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.210 -7.374 -4.001 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.592 -6.005 -2.975 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.542 -4.770 -4.541 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.060 -5.339 -3.796 1.00 0.00 H new ATOM 521 N ILE A 38 0.879 -8.777 -2.022 1.00 0.00 N ATOM 522 CA ILE A 38 1.754 -9.874 -2.423 1.00 0.00 C ATOM 523 C ILE A 38 2.120 -10.749 -1.230 1.00 0.00 C ATOM 524 O ILE A 38 1.369 -10.837 -0.258 1.00 0.00 O ATOM 525 CB ILE A 38 3.049 -9.355 -3.079 1.00 0.00 C ATOM 526 CG1 ILE A 38 2.726 -8.269 -4.108 1.00 0.00 C ATOM 527 CG2 ILE A 38 3.811 -10.502 -3.728 1.00 0.00 C ATOM 528 CD1 ILE A 38 1.997 -8.788 -5.329 1.00 0.00 C ATOM 0 H ILE A 38 1.087 -8.385 -1.104 1.00 0.00 H new ATOM 0 HA ILE A 38 1.200 -10.467 -3.151 1.00 0.00 H new ATOM 0 HB ILE A 38 3.681 -8.918 -2.306 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.118 -7.499 -3.633 1.00 0.00 H new ATOM 0 HG13 ILE A 38 3.654 -7.793 -4.424 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.723 -10.120 -4.187 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.069 -11.242 -2.971 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.188 -10.967 -4.492 1.00 0.00 H new ATOM 0 HD11 ILE A 38 1.801 -7.963 -6.014 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.612 -9.537 -5.829 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.052 -9.238 -5.025 1.00 0.00 H new