USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 284 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 20 THR OG1 : rot 180:sc= 0.222 USER MOD Set 1.2: A 35 HIS : no HD1:sc= -0.418 X(o=-0.2,f=-0.35) USER MOD Single : A 4 HIS : no HD1:sc= -0.234 K(o=-0.23,f=-0.84) USER MOD Single : A 6 ASN : amide:sc= -0.337 X(o=-0.34,f=-0.08) USER MOD Single : A 11 SER OG : rot -63:sc= 0.979 USER MOD Single : A 12 HIS : no HD1:sc= -1.57! C(o=-1.6!,f=-2.2!) USER MOD Single : A 13 THR OG1 : rot -77:sc= -0.449! USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 HIS : no HD1:sc= -17! C(o=-17!,f=-30!) USER MOD Single : A 26 GLN : amide:sc= -1.83! C(o=-1.8!,f=-1.6!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot -97:sc= 0.175 USER MOD Single : A 38 TYR OH : rot -129:sc= -1.39! USER MOD Single : A 45 HIS : no HD1:sc= -0.0541 X(o=-0.054,f=0) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 -2.898 13.875 3.374 1.00 0.00 N ATOM 45 CA HIS A 4 -2.534 14.373 2.058 1.00 0.00 C ATOM 46 C HIS A 4 -2.101 13.206 1.169 1.00 0.00 C ATOM 47 O HIS A 4 -1.469 13.411 0.134 1.00 0.00 O ATOM 48 CB HIS A 4 -1.467 15.464 2.167 1.00 0.00 C ATOM 49 CG HIS A 4 -1.285 16.273 0.905 1.00 0.00 C ATOM 50 ND1 HIS A 4 -0.158 17.038 0.662 1.00 0.00 N ATOM 51 CD2 HIS A 4 -2.097 16.427 -0.180 1.00 0.00 C ATOM 52 CE1 HIS A 4 -0.296 17.622 -0.520 1.00 0.00 C ATOM 53 NE2 HIS A 4 -1.499 17.242 -1.040 1.00 0.00 N ATOM 0 HA HIS A 4 -3.400 14.839 1.589 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.732 16.137 2.983 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -0.516 15.002 2.431 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.063 15.964 -0.316 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.418 18.283 -0.989 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -1.876 17.536 -1.941 1.00 0.00 H new ATOM 61 N PHE A 5 -2.459 12.007 1.606 1.00 0.00 N ATOM 62 CA PHE A 5 -2.115 10.807 0.862 1.00 0.00 C ATOM 63 C PHE A 5 -3.373 10.060 0.413 1.00 0.00 C ATOM 64 O PHE A 5 -3.900 9.228 1.150 1.00 0.00 O ATOM 65 CB PHE A 5 -1.313 9.910 1.806 1.00 0.00 C ATOM 66 CG PHE A 5 -1.584 10.169 3.290 1.00 0.00 C ATOM 67 CD1 PHE A 5 -1.223 11.354 3.851 1.00 0.00 C ATOM 68 CD2 PHE A 5 -2.186 9.213 4.048 1.00 0.00 C ATOM 69 CE1 PHE A 5 -1.475 11.594 5.227 1.00 0.00 C ATOM 70 CE2 PHE A 5 -2.437 9.453 5.424 1.00 0.00 C ATOM 71 CZ PHE A 5 -2.077 10.638 5.985 1.00 0.00 C ATOM 0 H PHE A 5 -2.983 11.841 2.465 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.546 11.072 -0.029 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.541 8.868 1.582 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.250 10.053 1.611 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.744 12.113 3.249 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.473 8.272 3.603 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.189 12.535 5.672 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.914 8.694 6.026 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.269 10.820 7.032 1.00 0.00 H new ATOM 81 N ASN A 6 -3.817 10.385 -0.792 1.00 0.00 N ATOM 82 CA ASN A 6 -5.003 9.756 -1.347 1.00 0.00 C ATOM 83 C ASN A 6 -4.582 8.664 -2.332 1.00 0.00 C ATOM 84 O ASN A 6 -4.629 7.479 -2.008 1.00 0.00 O ATOM 85 CB ASN A 6 -5.862 10.771 -2.104 1.00 0.00 C ATOM 86 CG ASN A 6 -7.233 10.930 -1.444 1.00 0.00 C ATOM 87 OD1 ASN A 6 -8.269 10.895 -2.087 1.00 0.00 O ATOM 88 ND2 ASN A 6 -7.181 11.107 -0.126 1.00 0.00 N ATOM 0 H ASN A 6 -3.377 11.076 -1.400 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.581 9.339 -0.522 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.353 11.735 -2.131 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.987 10.448 -3.137 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.043 11.223 0.407 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.280 11.126 0.351 1.00 0.00 H new ATOM 95 N ASP A 7 -4.180 9.103 -3.516 1.00 0.00 N ATOM 96 CA ASP A 7 -3.751 8.178 -4.551 1.00 0.00 C ATOM 97 C ASP A 7 -2.714 7.214 -3.970 1.00 0.00 C ATOM 98 O ASP A 7 -2.376 7.299 -2.791 1.00 0.00 O ATOM 99 CB ASP A 7 -3.101 8.921 -5.720 1.00 0.00 C ATOM 100 CG ASP A 7 -3.739 10.269 -6.063 1.00 0.00 C ATOM 101 OD1 ASP A 7 -4.987 10.216 -6.381 1.00 0.00 O ATOM 102 OD2 ASP A 7 -3.077 11.316 -6.027 1.00 0.00 O ATOM 0 H ASP A 7 -4.142 10.087 -3.781 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.630 7.642 -4.908 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.048 9.083 -5.488 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.139 8.283 -6.603 1.00 0.00 H new ATOM 107 N CYS A 8 -2.240 6.320 -4.824 1.00 0.00 N ATOM 108 CA CYS A 8 -1.248 5.341 -4.410 1.00 0.00 C ATOM 109 C CYS A 8 -1.301 4.163 -5.385 1.00 0.00 C ATOM 110 O CYS A 8 -0.271 3.731 -5.899 1.00 0.00 O ATOM 111 CB CYS A 8 -1.465 4.896 -2.963 1.00 0.00 C ATOM 112 SG CYS A 8 -0.996 3.160 -2.616 1.00 0.00 S ATOM 0 H CYS A 8 -2.524 6.252 -5.801 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.255 5.789 -4.438 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.892 5.551 -2.306 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.516 5.031 -2.710 1.00 0.00 H new ATOM 117 N PRO A 9 -2.544 3.662 -5.614 1.00 0.00 N ATOM 118 CA PRO A 9 -2.745 2.542 -6.517 1.00 0.00 C ATOM 119 C PRO A 9 -2.616 2.983 -7.977 1.00 0.00 C ATOM 120 O PRO A 9 -3.325 3.885 -8.420 1.00 0.00 O ATOM 121 CB PRO A 9 -4.127 2.006 -6.178 1.00 0.00 C ATOM 122 CG PRO A 9 -4.835 3.122 -5.428 1.00 0.00 C ATOM 123 CD PRO A 9 -3.788 4.147 -5.022 1.00 0.00 C ATOM 0 HA PRO A 9 -1.990 1.765 -6.397 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.673 1.735 -7.082 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.058 1.107 -5.566 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.596 3.582 -6.058 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.345 2.728 -4.549 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.042 5.140 -5.392 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.707 4.222 -3.938 1.00 0.00 H new ATOM 131 N ASP A 10 -1.706 2.327 -8.681 1.00 0.00 N ATOM 132 CA ASP A 10 -1.475 2.641 -10.082 1.00 0.00 C ATOM 133 C ASP A 10 -2.028 1.511 -10.951 1.00 0.00 C ATOM 134 O ASP A 10 -1.371 1.070 -11.893 1.00 0.00 O ATOM 135 CB ASP A 10 0.021 2.777 -10.376 1.00 0.00 C ATOM 136 CG ASP A 10 0.619 4.150 -10.066 1.00 0.00 C ATOM 137 OD1 ASP A 10 0.354 5.136 -10.769 1.00 0.00 O ATOM 138 OD2 ASP A 10 1.399 4.185 -9.038 1.00 0.00 O ATOM 0 H ASP A 10 -1.120 1.580 -8.309 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.973 3.585 -10.303 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.559 2.025 -9.799 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.191 2.553 -11.429 1.00 0.00 H new ATOM 143 N SER A 11 -3.230 1.074 -10.605 1.00 0.00 N ATOM 144 CA SER A 11 -3.878 0.004 -11.342 1.00 0.00 C ATOM 145 C SER A 11 -3.326 -1.351 -10.893 1.00 0.00 C ATOM 146 O SER A 11 -3.350 -2.318 -11.652 1.00 0.00 O ATOM 147 CB SER A 11 -3.689 0.180 -12.850 1.00 0.00 C ATOM 148 OG SER A 11 -2.530 -0.498 -13.325 1.00 0.00 O ATOM 0 H SER A 11 -3.772 1.442 -9.823 1.00 0.00 H new ATOM 0 HA SER A 11 -4.946 0.042 -11.130 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.569 -0.196 -13.372 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.609 1.242 -13.084 1.00 0.00 H new ATOM 0 HG SER A 11 -1.731 -0.112 -12.908 1.00 0.00 H new ATOM 154 N HIS A 12 -2.841 -1.377 -9.659 1.00 0.00 N ATOM 155 CA HIS A 12 -2.283 -2.596 -9.101 1.00 0.00 C ATOM 156 C HIS A 12 -1.227 -3.162 -10.052 1.00 0.00 C ATOM 157 O HIS A 12 -1.558 -3.873 -10.999 1.00 0.00 O ATOM 158 CB HIS A 12 -3.390 -3.601 -8.778 1.00 0.00 C ATOM 159 CG HIS A 12 -4.780 -3.109 -9.101 1.00 0.00 C ATOM 160 ND1 HIS A 12 -5.368 -2.040 -8.446 1.00 0.00 N ATOM 161 CD2 HIS A 12 -5.692 -3.548 -10.015 1.00 0.00 C ATOM 162 CE1 HIS A 12 -6.579 -1.855 -8.951 1.00 0.00 C ATOM 163 NE2 HIS A 12 -6.778 -2.791 -9.924 1.00 0.00 N ATOM 0 H HIS A 12 -2.823 -0.573 -9.031 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.787 -2.373 -8.156 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.204 -4.521 -9.332 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.341 -3.851 -7.718 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.554 -4.373 -10.698 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.285 -1.097 -8.646 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.622 -2.892 -10.488 1.00 0.00 H new ATOM 171 N THR A 13 0.022 -2.824 -9.767 1.00 0.00 N ATOM 172 CA THR A 13 1.128 -3.288 -10.586 1.00 0.00 C ATOM 173 C THR A 13 1.910 -4.383 -9.856 1.00 0.00 C ATOM 174 O THR A 13 1.962 -5.524 -10.314 1.00 0.00 O ATOM 175 CB THR A 13 1.984 -2.076 -10.957 1.00 0.00 C ATOM 176 OG1 THR A 13 2.726 -1.799 -9.774 1.00 0.00 O ATOM 177 CG2 THR A 13 1.148 -0.813 -11.177 1.00 0.00 C ATOM 0 H THR A 13 0.292 -2.234 -8.980 1.00 0.00 H new ATOM 0 HA THR A 13 0.771 -3.746 -11.508 1.00 0.00 H new ATOM 0 HB THR A 13 2.552 -2.297 -11.861 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.149 -1.344 -9.125 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.805 0.017 -11.438 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.438 -0.983 -11.987 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.605 -0.573 -10.263 1.00 0.00 H new ATOM 185 N GLN A 14 2.497 -3.997 -8.733 1.00 0.00 N ATOM 186 CA GLN A 14 3.272 -4.931 -7.935 1.00 0.00 C ATOM 187 C GLN A 14 3.641 -4.302 -6.590 1.00 0.00 C ATOM 188 O GLN A 14 4.738 -4.520 -6.079 1.00 0.00 O ATOM 189 CB GLN A 14 4.524 -5.388 -8.688 1.00 0.00 C ATOM 190 CG GLN A 14 4.210 -6.576 -9.601 1.00 0.00 C ATOM 191 CD GLN A 14 5.371 -7.574 -9.620 1.00 0.00 C ATOM 192 OE1 GLN A 14 6.395 -7.362 -10.247 1.00 0.00 O ATOM 193 NE2 GLN A 14 5.152 -8.670 -8.899 1.00 0.00 N ATOM 0 H GLN A 14 2.451 -3.050 -8.357 1.00 0.00 H new ATOM 0 HA GLN A 14 2.659 -5.812 -7.746 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.918 -4.563 -9.281 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.300 -5.667 -7.975 1.00 0.00 H new ATOM 0 HG2 GLN A 14 3.303 -7.074 -9.257 1.00 0.00 H new ATOM 0 HG3 GLN A 14 4.015 -6.220 -10.613 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.271 -8.783 -8.398 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.865 -9.397 -8.847 1.00 0.00 H new ATOM 202 N PHE A 15 2.704 -3.533 -6.056 1.00 0.00 N ATOM 203 CA PHE A 15 2.917 -2.870 -4.781 1.00 0.00 C ATOM 204 C PHE A 15 1.855 -3.289 -3.761 1.00 0.00 C ATOM 205 O PHE A 15 2.150 -3.430 -2.575 1.00 0.00 O ATOM 206 CB PHE A 15 2.798 -1.366 -5.033 1.00 0.00 C ATOM 207 CG PHE A 15 3.833 -0.525 -4.281 1.00 0.00 C ATOM 208 CD1 PHE A 15 4.092 -0.778 -2.971 1.00 0.00 C ATOM 209 CD2 PHE A 15 4.494 0.475 -4.925 1.00 0.00 C ATOM 210 CE1 PHE A 15 5.052 0.001 -2.273 1.00 0.00 C ATOM 211 CE2 PHE A 15 5.454 1.254 -4.227 1.00 0.00 C ATOM 212 CZ PHE A 15 5.713 1.001 -2.917 1.00 0.00 C ATOM 0 H PHE A 15 1.795 -3.354 -6.483 1.00 0.00 H new ATOM 0 HA PHE A 15 3.894 -3.140 -4.381 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.899 -1.178 -6.102 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.799 -1.038 -4.745 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.567 -1.572 -2.461 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.289 0.676 -5.966 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.257 -0.200 -1.232 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.979 2.048 -4.737 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.444 1.594 -2.387 1.00 0.00 H new ATOM 222 N CYS A 16 0.643 -3.477 -4.260 1.00 0.00 N ATOM 223 CA CYS A 16 -0.464 -3.877 -3.408 1.00 0.00 C ATOM 224 C CYS A 16 -1.569 -4.456 -4.295 1.00 0.00 C ATOM 225 O CYS A 16 -1.918 -3.871 -5.319 1.00 0.00 O ATOM 226 CB CYS A 16 -0.970 -2.713 -2.554 1.00 0.00 C ATOM 227 SG CYS A 16 -0.657 -1.052 -3.256 1.00 0.00 S ATOM 0 H CYS A 16 0.403 -3.360 -5.244 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.127 -4.639 -2.705 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.043 -2.832 -2.403 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.501 -2.771 -1.572 1.00 0.00 H new ATOM 232 N PHE A 17 -2.087 -5.598 -3.869 1.00 0.00 N ATOM 233 CA PHE A 17 -3.145 -6.263 -4.611 1.00 0.00 C ATOM 234 C PHE A 17 -4.388 -6.455 -3.741 1.00 0.00 C ATOM 235 O PHE A 17 -5.482 -6.681 -4.256 1.00 0.00 O ATOM 236 CB PHE A 17 -2.608 -7.634 -5.022 1.00 0.00 C ATOM 237 CG PHE A 17 -2.677 -7.904 -6.527 1.00 0.00 C ATOM 238 CD1 PHE A 17 -2.067 -7.056 -7.398 1.00 0.00 C ATOM 239 CD2 PHE A 17 -3.347 -8.992 -6.994 1.00 0.00 C ATOM 240 CE1 PHE A 17 -2.130 -7.305 -8.794 1.00 0.00 C ATOM 241 CE2 PHE A 17 -3.409 -9.242 -8.390 1.00 0.00 C ATOM 242 CZ PHE A 17 -2.800 -8.394 -9.261 1.00 0.00 C ATOM 0 H PHE A 17 -1.794 -6.080 -3.019 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.429 -5.661 -5.474 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.572 -7.720 -4.695 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.172 -8.406 -4.499 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.534 -6.193 -7.027 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.832 -9.665 -6.303 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.647 -6.631 -9.485 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.940 -10.106 -8.760 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.848 -8.584 -10.323 1.00 0.00 H new ATOM 252 N HIS A 18 -4.180 -6.357 -2.436 1.00 0.00 N ATOM 253 CA HIS A 18 -5.271 -6.517 -1.489 1.00 0.00 C ATOM 254 C HIS A 18 -4.898 -5.856 -0.161 1.00 0.00 C ATOM 255 O HIS A 18 -4.752 -6.534 0.854 1.00 0.00 O ATOM 256 CB HIS A 18 -5.643 -7.993 -1.334 1.00 0.00 C ATOM 257 CG HIS A 18 -4.653 -8.793 -0.521 1.00 0.00 C ATOM 258 ND1 HIS A 18 -3.574 -9.448 -1.087 1.00 0.00 N ATOM 259 CD2 HIS A 18 -4.592 -9.036 0.819 1.00 0.00 C ATOM 260 CE1 HIS A 18 -2.900 -10.055 -0.122 1.00 0.00 C ATOM 261 NE2 HIS A 18 -3.533 -9.799 1.059 1.00 0.00 N ATOM 0 H HIS A 18 -3.272 -6.169 -2.012 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.162 -6.016 -1.866 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.624 -8.063 -0.864 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -5.731 -8.441 -2.324 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.287 -8.670 1.560 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -2.006 -10.648 -0.248 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -3.241 -10.138 1.975 1.00 0.00 H new ATOM 269 N GLY A 19 -4.754 -4.539 -0.211 1.00 0.00 N ATOM 270 CA GLY A 19 -4.401 -3.780 0.977 1.00 0.00 C ATOM 271 C GLY A 19 -4.710 -2.294 0.788 1.00 0.00 C ATOM 272 O GLY A 19 -5.187 -1.885 -0.268 1.00 0.00 O ATOM 0 H GLY A 19 -4.875 -3.979 -1.055 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.952 -4.164 1.835 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.341 -3.910 1.195 1.00 0.00 H new ATOM 276 N THR A 20 -4.427 -1.526 1.831 1.00 0.00 N ATOM 277 CA THR A 20 -4.670 -0.094 1.794 1.00 0.00 C ATOM 278 C THR A 20 -3.596 0.608 0.959 1.00 0.00 C ATOM 279 O THR A 20 -2.482 0.105 0.828 1.00 0.00 O ATOM 280 CB THR A 20 -4.745 0.410 3.237 1.00 0.00 C ATOM 281 OG1 THR A 20 -4.279 -0.690 4.013 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.185 0.618 3.710 1.00 0.00 C ATOM 0 H THR A 20 -4.032 -1.869 2.707 1.00 0.00 H new ATOM 0 HA THR A 20 -5.617 0.134 1.305 1.00 0.00 H new ATOM 0 HB THR A 20 -4.196 1.348 3.323 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.293 -0.449 4.963 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.182 0.976 4.740 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.675 1.353 3.072 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.726 -0.327 3.656 1.00 0.00 H new ATOM 290 N CYS A 21 -3.970 1.757 0.419 1.00 0.00 N ATOM 291 CA CYS A 21 -3.053 2.533 -0.399 1.00 0.00 C ATOM 292 C CYS A 21 -2.877 3.908 0.248 1.00 0.00 C ATOM 293 O CYS A 21 -3.838 4.488 0.751 1.00 0.00 O ATOM 294 CB CYS A 21 -3.539 2.641 -1.846 1.00 0.00 C ATOM 295 SG CYS A 21 -2.305 2.157 -3.108 1.00 0.00 S ATOM 0 H CYS A 21 -4.896 2.170 0.531 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.088 2.029 -0.446 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.424 2.016 -1.965 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.847 3.669 -2.035 1.00 0.00 H new ATOM 300 N ARG A 22 -1.643 4.389 0.215 1.00 0.00 N ATOM 301 CA ARG A 22 -1.330 5.685 0.792 1.00 0.00 C ATOM 302 C ARG A 22 -0.087 6.277 0.124 1.00 0.00 C ATOM 303 O ARG A 22 1.024 5.790 0.330 1.00 0.00 O ATOM 304 CB ARG A 22 -1.086 5.572 2.299 1.00 0.00 C ATOM 305 CG ARG A 22 -1.855 4.390 2.891 1.00 0.00 C ATOM 306 CD ARG A 22 -1.553 4.233 4.383 1.00 0.00 C ATOM 307 NE ARG A 22 -2.797 3.914 5.121 1.00 0.00 N ATOM 308 CZ ARG A 22 -3.753 4.817 5.418 1.00 0.00 C ATOM 309 NH1 ARG A 22 -3.493 6.140 5.344 1.00 0.00 N ATOM 310 NH2 ARG A 22 -4.947 4.388 5.785 1.00 0.00 N ATOM 0 H ARG A 22 -0.848 3.905 -0.202 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.185 6.340 0.622 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.020 5.450 2.490 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.394 6.494 2.791 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.925 4.538 2.746 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.586 3.475 2.363 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.819 3.441 4.532 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.115 5.152 4.772 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.939 2.950 5.424 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.568 6.463 5.062 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.222 6.816 5.570 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.134 3.387 5.840 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.682 5.058 6.013 1.00 0.00 H new ATOM 320 N PHE A 23 -0.316 7.318 -0.662 1.00 0.00 N ATOM 321 CA PHE A 23 0.771 7.981 -1.362 1.00 0.00 C ATOM 322 C PHE A 23 1.010 9.384 -0.799 1.00 0.00 C ATOM 323 O PHE A 23 0.210 10.290 -1.021 1.00 0.00 O ATOM 324 CB PHE A 23 0.354 8.098 -2.830 1.00 0.00 C ATOM 325 CG PHE A 23 1.527 8.249 -3.800 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.713 8.747 -3.361 1.00 0.00 C ATOM 327 CD2 PHE A 23 1.383 7.884 -5.102 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.802 8.887 -4.262 1.00 0.00 C ATOM 329 CE2 PHE A 23 2.471 8.024 -6.003 1.00 0.00 C ATOM 330 CZ PHE A 23 3.658 8.523 -5.564 1.00 0.00 C ATOM 0 H PHE A 23 -1.239 7.719 -0.830 1.00 0.00 H new ATOM 0 HA PHE A 23 1.692 7.409 -1.245 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.220 7.213 -3.105 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.309 8.956 -2.941 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.827 9.036 -2.327 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.441 7.488 -5.451 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.744 9.283 -3.913 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.356 7.734 -7.037 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.486 8.630 -6.250 1.00 0.00 H new ATOM 340 N LEU A 24 2.116 9.518 -0.082 1.00 0.00 N ATOM 341 CA LEU A 24 2.471 10.795 0.514 1.00 0.00 C ATOM 342 C LEU A 24 2.994 11.734 -0.575 1.00 0.00 C ATOM 343 O LEU A 24 4.184 12.040 -0.616 1.00 0.00 O ATOM 344 CB LEU A 24 3.450 10.592 1.673 1.00 0.00 C ATOM 345 CG LEU A 24 3.157 11.389 2.945 1.00 0.00 C ATOM 346 CD1 LEU A 24 1.957 10.806 3.695 1.00 0.00 C ATOM 347 CD2 LEU A 24 4.399 11.479 3.834 1.00 0.00 C ATOM 0 H LEU A 24 2.778 8.764 0.100 1.00 0.00 H new ATOM 0 HA LEU A 24 1.591 11.269 0.949 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.466 9.532 1.928 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.450 10.852 1.327 1.00 0.00 H new ATOM 0 HG LEU A 24 2.892 12.406 2.656 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.771 11.392 4.595 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.077 10.837 3.053 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.168 9.773 3.972 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.163 12.051 4.732 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.718 10.476 4.116 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.202 11.975 3.288 1.00 0.00 H new ATOM 359 N VAL A 25 2.078 12.165 -1.429 1.00 0.00 N ATOM 360 CA VAL A 25 2.432 13.062 -2.517 1.00 0.00 C ATOM 361 C VAL A 25 3.373 14.146 -1.989 1.00 0.00 C ATOM 362 O VAL A 25 4.392 14.445 -2.611 1.00 0.00 O ATOM 363 CB VAL A 25 1.165 13.631 -3.159 1.00 0.00 C ATOM 364 CG1 VAL A 25 0.816 14.998 -2.567 1.00 0.00 C ATOM 365 CG2 VAL A 25 1.310 13.713 -4.679 1.00 0.00 C ATOM 0 H VAL A 25 1.091 11.910 -1.390 1.00 0.00 H new ATOM 0 HA VAL A 25 2.963 12.523 -3.301 1.00 0.00 H new ATOM 0 HB VAL A 25 0.343 12.950 -2.937 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.088 15.380 -3.041 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.649 14.898 -1.494 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.638 15.692 -2.743 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.396 14.121 -5.110 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.150 14.361 -4.930 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.488 12.716 -5.082 1.00 0.00 H new ATOM 375 N GLN A 26 3.000 14.707 -0.849 1.00 0.00 N ATOM 376 CA GLN A 26 3.798 15.753 -0.231 1.00 0.00 C ATOM 377 C GLN A 26 5.277 15.362 -0.234 1.00 0.00 C ATOM 378 O GLN A 26 6.150 16.221 -0.349 1.00 0.00 O ATOM 379 CB GLN A 26 3.312 16.048 1.188 1.00 0.00 C ATOM 380 CG GLN A 26 2.771 14.783 1.857 1.00 0.00 C ATOM 381 CD GLN A 26 3.191 14.716 3.327 1.00 0.00 C ATOM 382 OE1 GLN A 26 2.375 14.621 4.229 1.00 0.00 O ATOM 383 NE2 GLN A 26 4.506 14.771 3.516 1.00 0.00 N ATOM 0 H GLN A 26 2.155 14.457 -0.336 1.00 0.00 H new ATOM 0 HA GLN A 26 3.682 16.666 -0.816 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.132 16.454 1.780 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.533 16.810 1.158 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.684 14.766 1.785 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.139 13.903 1.330 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.133 14.850 2.716 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.887 14.734 4.461 1.00 0.00 H new ATOM 392 N GLU A 27 5.514 14.064 -0.108 1.00 0.00 N ATOM 393 CA GLU A 27 6.872 13.549 -0.093 1.00 0.00 C ATOM 394 C GLU A 27 7.045 12.478 -1.173 1.00 0.00 C ATOM 395 O GLU A 27 7.991 11.693 -1.128 1.00 0.00 O ATOM 396 CB GLU A 27 7.236 12.999 1.287 1.00 0.00 C ATOM 397 CG GLU A 27 8.237 13.915 1.995 1.00 0.00 C ATOM 398 CD GLU A 27 9.675 13.455 1.743 1.00 0.00 C ATOM 399 OE1 GLU A 27 9.898 12.294 1.368 1.00 0.00 O ATOM 400 OE2 GLU A 27 10.579 14.353 1.948 1.00 0.00 O ATOM 0 H GLU A 27 4.788 13.354 -0.015 1.00 0.00 H new ATOM 0 HA GLU A 27 7.554 14.371 -0.311 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.335 12.901 1.893 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.661 12.000 1.184 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.112 14.939 1.642 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.036 13.921 3.066 1.00 0.00 H new ATOM 407 N ASP A 28 6.117 12.482 -2.119 1.00 0.00 N ATOM 408 CA ASP A 28 6.154 11.521 -3.208 1.00 0.00 C ATOM 409 C ASP A 28 6.677 10.182 -2.683 1.00 0.00 C ATOM 410 O ASP A 28 7.624 9.623 -3.234 1.00 0.00 O ATOM 411 CB ASP A 28 7.090 11.990 -4.324 1.00 0.00 C ATOM 412 CG ASP A 28 6.691 13.306 -4.993 1.00 0.00 C ATOM 413 OD1 ASP A 28 5.533 13.741 -4.906 1.00 0.00 O ATOM 414 OD2 ASP A 28 7.639 13.902 -5.633 1.00 0.00 O ATOM 0 H ASP A 28 5.335 13.136 -2.154 1.00 0.00 H new ATOM 0 HA ASP A 28 5.143 11.420 -3.604 1.00 0.00 H new ATOM 0 HB2 ASP A 28 8.094 12.098 -3.914 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.139 11.213 -5.087 1.00 0.00 H new ATOM 419 N LYS A 29 6.037 9.707 -1.625 1.00 0.00 N ATOM 420 CA LYS A 29 6.425 8.444 -1.021 1.00 0.00 C ATOM 421 C LYS A 29 5.289 7.433 -1.187 1.00 0.00 C ATOM 422 O LYS A 29 4.379 7.375 -0.361 1.00 0.00 O ATOM 423 CB LYS A 29 6.852 8.656 0.433 1.00 0.00 C ATOM 424 CG LYS A 29 8.303 9.134 0.515 1.00 0.00 C ATOM 425 CD LYS A 29 9.155 8.164 1.335 1.00 0.00 C ATOM 426 CE LYS A 29 10.412 8.854 1.869 1.00 0.00 C ATOM 427 NZ LYS A 29 11.472 7.859 2.143 1.00 0.00 N ATOM 0 H LYS A 29 5.252 10.174 -1.171 1.00 0.00 H new ATOM 0 HA LYS A 29 7.296 8.030 -1.529 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.197 9.388 0.905 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.740 7.724 0.988 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.716 9.227 -0.489 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.338 10.125 0.967 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.569 7.774 2.167 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.438 7.312 0.717 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.769 9.584 1.143 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.174 9.401 2.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.318 8.344 2.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.134 7.178 2.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.711 7.355 1.265 1.00 0.00 H new ATOM 440 N PRO A 30 5.381 6.642 -2.289 1.00 0.00 N ATOM 441 CA PRO A 30 4.372 5.636 -2.574 1.00 0.00 C ATOM 442 C PRO A 30 4.526 4.427 -1.650 1.00 0.00 C ATOM 443 O PRO A 30 5.572 3.780 -1.638 1.00 0.00 O ATOM 444 CB PRO A 30 4.564 5.291 -4.042 1.00 0.00 C ATOM 445 CG PRO A 30 5.962 5.767 -4.402 1.00 0.00 C ATOM 446 CD PRO A 30 6.443 6.683 -3.289 1.00 0.00 C ATOM 0 HA PRO A 30 3.359 5.994 -2.392 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.462 4.219 -4.208 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.813 5.782 -4.660 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.637 4.918 -4.516 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.952 6.297 -5.355 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.390 6.338 -2.875 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.605 7.698 -3.653 1.00 0.00 H new ATOM 454 N ALA A 31 3.468 4.157 -0.898 1.00 0.00 N ATOM 455 CA ALA A 31 3.474 3.037 0.026 1.00 0.00 C ATOM 456 C ALA A 31 2.033 2.632 0.339 1.00 0.00 C ATOM 457 O ALA A 31 1.231 3.460 0.769 1.00 0.00 O ATOM 458 CB ALA A 31 4.259 3.416 1.284 1.00 0.00 C ATOM 0 H ALA A 31 2.602 4.695 -0.911 1.00 0.00 H new ATOM 0 HA ALA A 31 3.970 2.175 -0.420 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.263 2.575 1.977 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.284 3.667 1.011 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.789 4.277 1.760 1.00 0.00 H new ATOM 464 N CYS A 32 1.746 1.359 0.111 1.00 0.00 N ATOM 465 CA CYS A 32 0.414 0.834 0.362 1.00 0.00 C ATOM 466 C CYS A 32 0.497 -0.142 1.538 1.00 0.00 C ATOM 467 O CYS A 32 1.333 -1.044 1.543 1.00 0.00 O ATOM 468 CB CYS A 32 -0.180 0.177 -0.884 1.00 0.00 C ATOM 469 SG CYS A 32 1.052 -0.511 -2.050 1.00 0.00 S ATOM 0 H CYS A 32 2.413 0.675 -0.245 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.260 1.652 0.616 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.850 -0.624 -0.571 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.787 0.913 -1.411 1.00 0.00 H new ATOM 474 N VAL A 33 -0.382 0.072 2.506 1.00 0.00 N ATOM 475 CA VAL A 33 -0.419 -0.777 3.685 1.00 0.00 C ATOM 476 C VAL A 33 -1.197 -2.054 3.362 1.00 0.00 C ATOM 477 O VAL A 33 -2.112 -2.038 2.540 1.00 0.00 O ATOM 478 CB VAL A 33 -1.003 -0.004 4.868 1.00 0.00 C ATOM 479 CG1 VAL A 33 -1.311 -0.942 6.037 1.00 0.00 C ATOM 480 CG2 VAL A 33 -0.066 1.124 5.302 1.00 0.00 C ATOM 0 H VAL A 33 -1.074 0.821 2.498 1.00 0.00 H new ATOM 0 HA VAL A 33 0.589 -1.074 3.975 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.941 0.446 4.544 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.725 -0.367 6.865 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.034 -1.694 5.720 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.394 -1.434 6.360 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.505 1.658 6.145 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.895 0.705 5.599 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.081 1.815 4.472 1.00 0.00 H new ATOM 490 N CYS A 34 -0.805 -3.132 4.027 1.00 0.00 N ATOM 491 CA CYS A 34 -1.454 -4.416 3.821 1.00 0.00 C ATOM 492 C CYS A 34 -2.891 -4.315 4.335 1.00 0.00 C ATOM 493 O CYS A 34 -3.365 -3.225 4.654 1.00 0.00 O ATOM 494 CB CYS A 34 -0.684 -5.552 4.497 1.00 0.00 C ATOM 495 SG CYS A 34 0.926 -5.954 3.726 1.00 0.00 S ATOM 0 H CYS A 34 -0.046 -3.142 4.709 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.466 -4.655 2.758 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.515 -5.287 5.541 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.306 -6.447 4.493 1.00 0.00 H new ATOM 500 N HIS A 35 -3.545 -5.466 4.400 1.00 0.00 N ATOM 501 CA HIS A 35 -4.919 -5.520 4.869 1.00 0.00 C ATOM 502 C HIS A 35 -5.032 -6.536 6.009 1.00 0.00 C ATOM 503 O HIS A 35 -4.956 -6.170 7.181 1.00 0.00 O ATOM 504 CB HIS A 35 -5.876 -5.817 3.714 1.00 0.00 C ATOM 505 CG HIS A 35 -7.004 -4.821 3.580 1.00 0.00 C ATOM 506 ND1 HIS A 35 -6.837 -3.465 3.802 1.00 0.00 N ATOM 507 CD2 HIS A 35 -8.314 -4.998 3.243 1.00 0.00 C ATOM 508 CE1 HIS A 35 -8.001 -2.864 3.606 1.00 0.00 C ATOM 509 NE2 HIS A 35 -8.915 -3.815 3.260 1.00 0.00 N ATOM 0 H HIS A 35 -3.149 -6.368 4.136 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.211 -4.547 5.265 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.310 -5.837 2.783 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.298 -6.812 3.852 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -8.783 -5.941 3.003 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.193 -1.806 3.703 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -9.898 -3.645 3.049 1.00 0.00 H new ATOM 517 N SER A 36 -5.211 -7.790 5.624 1.00 0.00 N ATOM 518 CA SER A 36 -5.334 -8.861 6.598 1.00 0.00 C ATOM 519 C SER A 36 -6.150 -10.014 6.009 1.00 0.00 C ATOM 520 O SER A 36 -6.870 -9.831 5.029 1.00 0.00 O ATOM 521 CB SER A 36 -5.983 -8.358 7.890 1.00 0.00 C ATOM 522 OG SER A 36 -7.025 -7.420 7.634 1.00 0.00 O ATOM 0 H SER A 36 -5.274 -8.089 4.651 1.00 0.00 H new ATOM 0 HA SER A 36 -4.333 -9.219 6.840 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.386 -9.204 8.447 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.224 -7.894 8.520 1.00 0.00 H new ATOM 0 HG SER A 36 -6.674 -6.509 7.720 1.00 0.00 H new ATOM 528 N GLY A 37 -6.010 -11.175 6.632 1.00 0.00 N ATOM 529 CA GLY A 37 -6.724 -12.356 6.182 1.00 0.00 C ATOM 530 C GLY A 37 -6.084 -12.937 4.919 1.00 0.00 C ATOM 531 O GLY A 37 -6.760 -13.569 4.110 1.00 0.00 O ATOM 0 H GLY A 37 -5.412 -11.322 7.445 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.725 -13.107 6.972 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.765 -12.102 5.982 1.00 0.00 H new ATOM 535 N TYR A 38 -4.786 -12.701 4.791 1.00 0.00 N ATOM 536 CA TYR A 38 -4.046 -13.193 3.641 1.00 0.00 C ATOM 537 C TYR A 38 -2.695 -13.771 4.065 1.00 0.00 C ATOM 538 O TYR A 38 -2.519 -14.172 5.214 1.00 0.00 O ATOM 539 CB TYR A 38 -3.810 -11.978 2.742 1.00 0.00 C ATOM 540 CG TYR A 38 -2.823 -10.960 3.319 1.00 0.00 C ATOM 541 CD1 TYR A 38 -3.258 -10.016 4.227 1.00 0.00 C ATOM 542 CD2 TYR A 38 -1.500 -10.986 2.931 1.00 0.00 C ATOM 543 CE1 TYR A 38 -2.331 -9.058 4.770 1.00 0.00 C ATOM 544 CE2 TYR A 38 -0.571 -10.028 3.473 1.00 0.00 C ATOM 545 CZ TYR A 38 -1.033 -9.111 4.366 1.00 0.00 C ATOM 546 OH TYR A 38 -0.156 -8.206 4.879 1.00 0.00 O ATOM 0 H TYR A 38 -4.228 -12.176 5.464 1.00 0.00 H new ATOM 0 HA TYR A 38 -4.600 -13.985 3.137 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.440 -12.320 1.776 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.764 -11.482 2.561 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -4.294 -9.996 4.530 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.160 -11.725 2.220 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -2.658 -8.314 5.482 1.00 0.00 H new ATOM 0 HE2 TYR A 38 0.468 -10.037 3.178 1.00 0.00 H new ATOM 0 HH TYR A 38 0.332 -7.773 4.148 1.00 0.00 H new ATOM 556 N VAL A 39 -1.773 -13.796 3.113 1.00 0.00 N ATOM 557 CA VAL A 39 -0.442 -14.317 3.373 1.00 0.00 C ATOM 558 C VAL A 39 0.477 -13.170 3.799 1.00 0.00 C ATOM 559 O VAL A 39 0.054 -12.265 4.515 1.00 0.00 O ATOM 560 CB VAL A 39 0.074 -15.071 2.146 1.00 0.00 C ATOM 561 CG1 VAL A 39 1.154 -16.082 2.538 1.00 0.00 C ATOM 562 CG2 VAL A 39 -1.074 -15.758 1.402 1.00 0.00 C ATOM 0 H VAL A 39 -1.922 -13.464 2.160 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.467 -15.035 4.193 1.00 0.00 H new ATOM 0 HB VAL A 39 0.524 -14.343 1.471 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.504 -16.604 1.648 1.00 0.00 H new ATOM 0 HG12 VAL A 39 1.990 -15.560 3.004 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.739 -16.803 3.242 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.680 -16.287 0.534 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.565 -16.468 2.067 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.795 -15.009 1.074 1.00 0.00 H new ATOM 572 N GLY A 40 1.717 -13.246 3.340 1.00 0.00 N ATOM 573 CA GLY A 40 2.699 -12.226 3.665 1.00 0.00 C ATOM 574 C GLY A 40 3.680 -12.022 2.509 1.00 0.00 C ATOM 575 O GLY A 40 4.137 -12.988 1.899 1.00 0.00 O ATOM 0 H GLY A 40 2.064 -13.998 2.745 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.193 -11.287 3.887 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.245 -12.515 4.563 1.00 0.00 H new ATOM 579 N ALA A 41 3.975 -10.758 2.241 1.00 0.00 N ATOM 580 CA ALA A 41 4.894 -10.415 1.169 1.00 0.00 C ATOM 581 C ALA A 41 4.665 -8.960 0.754 1.00 0.00 C ATOM 582 O ALA A 41 5.411 -8.070 1.163 1.00 0.00 O ATOM 583 CB ALA A 41 4.706 -11.389 0.003 1.00 0.00 C ATOM 0 H ALA A 41 3.594 -9.959 2.748 1.00 0.00 H new ATOM 0 HA ALA A 41 5.927 -10.505 1.506 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.395 -11.131 -0.801 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.907 -12.405 0.342 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.681 -11.325 -0.363 1.00 0.00 H new ATOM 589 N ARG A 42 3.633 -8.763 -0.053 1.00 0.00 N ATOM 590 CA ARG A 42 3.299 -7.431 -0.527 1.00 0.00 C ATOM 591 C ARG A 42 1.797 -7.176 -0.379 1.00 0.00 C ATOM 592 O ARG A 42 1.291 -6.148 -0.826 1.00 0.00 O ATOM 593 CB ARG A 42 3.696 -7.252 -1.994 1.00 0.00 C ATOM 594 CG ARG A 42 5.122 -6.711 -2.114 1.00 0.00 C ATOM 595 CD ARG A 42 6.031 -7.713 -2.828 1.00 0.00 C ATOM 596 NE ARG A 42 6.319 -7.245 -4.202 1.00 0.00 N ATOM 597 CZ ARG A 42 7.556 -7.189 -4.740 1.00 0.00 C ATOM 598 NH1 ARG A 42 8.127 -8.295 -5.262 1.00 0.00 N ATOM 599 NH2 ARG A 42 8.200 -6.037 -4.746 1.00 0.00 N ATOM 0 H ARG A 42 3.017 -9.503 -0.390 1.00 0.00 H new ATOM 0 HA ARG A 42 3.855 -6.715 0.078 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.621 -8.207 -2.514 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.001 -6.568 -2.482 1.00 0.00 H new ATOM 0 HG2 ARG A 42 5.112 -5.769 -2.662 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.519 -6.498 -1.121 1.00 0.00 H new ATOM 0 HD2 ARG A 42 6.962 -7.832 -2.273 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.552 -8.692 -2.861 1.00 0.00 H new ATOM 0 HE ARG A 42 5.533 -6.946 -4.779 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.624 -9.182 -5.252 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.062 -8.244 -5.667 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.762 -5.206 -4.348 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.135 -5.978 -5.149 1.00 0.00 H new ATOM 609 N CYS A 43 1.127 -8.130 0.251 1.00 0.00 N ATOM 610 CA CYS A 43 -0.305 -8.023 0.465 1.00 0.00 C ATOM 611 C CYS A 43 -1.009 -8.228 -0.879 1.00 0.00 C ATOM 612 O CYS A 43 -1.947 -7.505 -1.208 1.00 0.00 O ATOM 613 CB CYS A 43 -0.683 -6.687 1.109 1.00 0.00 C ATOM 614 SG CYS A 43 0.655 -5.896 2.075 1.00 0.00 S ATOM 0 H CYS A 43 1.551 -8.981 0.620 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.629 -8.793 1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.002 -5.999 0.326 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.540 -6.845 1.763 1.00 0.00 H new ATOM 619 N GLU A 44 -0.526 -9.216 -1.617 1.00 0.00 N ATOM 620 CA GLU A 44 -1.096 -9.525 -2.918 1.00 0.00 C ATOM 621 C GLU A 44 -1.720 -10.922 -2.906 1.00 0.00 C ATOM 622 O GLU A 44 -2.670 -11.188 -3.640 1.00 0.00 O ATOM 623 CB GLU A 44 -0.043 -9.404 -4.021 1.00 0.00 C ATOM 624 CG GLU A 44 -0.582 -9.930 -5.354 1.00 0.00 C ATOM 625 CD GLU A 44 0.047 -9.183 -6.531 1.00 0.00 C ATOM 626 OE1 GLU A 44 0.371 -7.959 -6.290 1.00 0.00 O ATOM 627 OE2 GLU A 44 0.210 -9.762 -7.616 1.00 0.00 O ATOM 0 H GLU A 44 0.253 -9.813 -1.340 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.881 -8.800 -3.130 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.255 -8.361 -4.131 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.850 -9.963 -3.740 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.371 -10.996 -5.441 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.666 -9.816 -5.383 1.00 0.00 H new ATOM 634 N HIS A 45 -1.160 -11.778 -2.064 1.00 0.00 N ATOM 635 CA HIS A 45 -1.649 -13.141 -1.947 1.00 0.00 C ATOM 636 C HIS A 45 -2.350 -13.320 -0.599 1.00 0.00 C ATOM 637 O HIS A 45 -1.936 -12.738 0.403 1.00 0.00 O ATOM 638 CB HIS A 45 -0.516 -14.146 -2.163 1.00 0.00 C ATOM 639 CG HIS A 45 -0.363 -14.600 -3.594 1.00 0.00 C ATOM 640 ND1 HIS A 45 0.088 -15.863 -3.936 1.00 0.00 N ATOM 641 CD2 HIS A 45 -0.606 -13.947 -4.768 1.00 0.00 C ATOM 642 CE1 HIS A 45 0.111 -15.955 -5.258 1.00 0.00 C ATOM 643 NE2 HIS A 45 -0.319 -14.767 -5.771 1.00 0.00 N ATOM 0 H HIS A 45 -0.372 -11.554 -1.456 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.383 -13.336 -2.729 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.421 -13.698 -1.833 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.692 -15.018 -1.533 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.970 -12.935 -4.864 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.417 -16.819 -5.829 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.406 -14.545 -6.763 1.00 0.00 H new ATOM 651 N ALA A 46 -3.400 -14.129 -0.616 1.00 0.00 N ATOM 652 CA ALA A 46 -4.162 -14.392 0.592 1.00 0.00 C ATOM 653 C ALA A 46 -4.580 -15.864 0.617 1.00 0.00 C ATOM 654 O ALA A 46 -5.223 -16.346 -0.314 1.00 0.00 O ATOM 655 CB ALA A 46 -5.363 -13.445 0.654 1.00 0.00 C ATOM 0 H ALA A 46 -3.740 -14.611 -1.448 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.553 -14.207 1.477 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.935 -13.642 1.561 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.012 -12.413 0.663 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -5.998 -13.605 -0.218 1.00 0.00 H new ATOM 661 N ASP A 47 -4.196 -16.537 1.691 1.00 0.00 N ATOM 662 CA ASP A 47 -4.521 -17.944 1.849 1.00 0.00 C ATOM 663 C ASP A 47 -5.950 -18.190 1.361 1.00 0.00 C ATOM 664 O ASP A 47 -6.799 -17.303 1.442 1.00 0.00 O ATOM 665 CB ASP A 47 -4.444 -18.366 3.318 1.00 0.00 C ATOM 666 CG ASP A 47 -4.760 -19.838 3.585 1.00 0.00 C ATOM 667 OD1 ASP A 47 -5.877 -20.309 3.325 1.00 0.00 O ATOM 668 OD2 ASP A 47 -3.789 -20.522 4.088 1.00 0.00 O ATOM 0 H ASP A 47 -3.662 -16.134 2.461 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.802 -18.523 1.269 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -3.442 -18.152 3.690 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.136 -17.751 3.894 1.00 0.00 H new