USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=8 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 18 HIS : no HD1:sc= -11.5! C(o=-15!,f=-13!) USER MOD Set 1.2: A 38 TYR OH : rot -22:sc= -3.08! USER MOD Set 2.1: A 16 CYS SG : rot -54:sc= -14.6! USER MOD Set 2.2: A 32 CYS SG : rot 96:sc= -13.4! USER MOD Set 3.1: A 11 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 12 HIS : no HD1:sc= -0.304 K(o=-0.3,f=-0.92) USER MOD Set 4.1: A 4 HIS : no HD1:sc= -1.33 K(o=-6.8,f=0.61) USER MOD Set 4.2: A 6 ASN : amide:sc= -5.44! K(o=-6.8!,f=0.61) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.174! USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot 92:sc= 0.11 USER MOD Single : A 26 GLN : amide:sc= -0.0154 X(o=-0.015,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -158:sc= -0.287 (180deg=-1.26!) USER MOD Single : A 35 HIS : no HD1:sc= -1.21 K(o=-1.2,f=-5.1!) USER MOD Single : A 36 SER OG : rot -94:sc= -0.0373 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.00091) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 -1.119 16.163 -0.400 1.00 0.00 N ATOM 45 CA HIS A 4 -1.027 15.090 0.576 1.00 0.00 C ATOM 46 C HIS A 4 -1.406 13.763 -0.082 1.00 0.00 C ATOM 47 O HIS A 4 -1.580 13.696 -1.298 1.00 0.00 O ATOM 48 CB HIS A 4 -1.877 15.404 1.810 1.00 0.00 C ATOM 49 CG HIS A 4 -3.352 15.557 1.517 1.00 0.00 C ATOM 50 ND1 HIS A 4 -4.084 16.662 1.914 1.00 0.00 N ATOM 51 CD2 HIS A 4 -4.220 14.734 0.861 1.00 0.00 C ATOM 52 CE1 HIS A 4 -5.336 16.501 1.511 1.00 0.00 C ATOM 53 NE2 HIS A 4 -5.417 15.305 0.859 1.00 0.00 N ATOM 0 HA HIS A 4 0.001 15.001 0.927 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.743 14.608 2.543 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.510 16.323 2.267 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.974 13.780 0.419 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.149 17.194 1.670 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.260 14.914 0.439 1.00 0.00 H new ATOM 61 N PHE A 5 -1.523 12.738 0.749 1.00 0.00 N ATOM 62 CA PHE A 5 -1.878 11.415 0.262 1.00 0.00 C ATOM 63 C PHE A 5 -3.397 11.252 0.177 1.00 0.00 C ATOM 64 O PHE A 5 -4.125 11.719 1.052 1.00 0.00 O ATOM 65 CB PHE A 5 -1.324 10.405 1.268 1.00 0.00 C ATOM 66 CG PHE A 5 -1.966 10.489 2.654 1.00 0.00 C ATOM 67 CD1 PHE A 5 -1.477 11.360 3.578 1.00 0.00 C ATOM 68 CD2 PHE A 5 -3.026 9.695 2.962 1.00 0.00 C ATOM 69 CE1 PHE A 5 -2.073 11.439 4.864 1.00 0.00 C ATOM 70 CE2 PHE A 5 -3.622 9.774 4.249 1.00 0.00 C ATOM 71 CZ PHE A 5 -3.133 10.644 5.172 1.00 0.00 C ATOM 0 H PHE A 5 -1.378 12.797 1.757 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.467 11.263 -0.736 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.467 9.399 0.873 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.249 10.559 1.367 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.636 11.991 3.333 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.415 9.004 2.228 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.685 12.130 5.598 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.463 9.143 4.494 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.586 10.704 6.150 1.00 0.00 H new ATOM 81 N ASN A 6 -3.831 10.588 -0.884 1.00 0.00 N ATOM 82 CA ASN A 6 -5.249 10.357 -1.095 1.00 0.00 C ATOM 83 C ASN A 6 -5.437 9.090 -1.932 1.00 0.00 C ATOM 84 O ASN A 6 -5.463 7.985 -1.395 1.00 0.00 O ATOM 85 CB ASN A 6 -5.891 11.523 -1.849 1.00 0.00 C ATOM 86 CG ASN A 6 -4.863 12.240 -2.728 1.00 0.00 C ATOM 87 OD1 ASN A 6 -4.242 13.213 -2.333 1.00 0.00 O ATOM 88 ND2 ASN A 6 -4.720 11.705 -3.937 1.00 0.00 N ATOM 0 H ASN A 6 -3.224 10.202 -1.608 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.723 10.255 -0.119 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.709 11.154 -2.467 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.321 12.228 -1.138 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -4.058 12.110 -4.599 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -5.272 10.890 -4.202 1.00 0.00 H new ATOM 95 N ASP A 7 -5.564 9.295 -3.235 1.00 0.00 N ATOM 96 CA ASP A 7 -5.749 8.183 -4.152 1.00 0.00 C ATOM 97 C ASP A 7 -4.382 7.623 -4.550 1.00 0.00 C ATOM 98 O ASP A 7 -4.297 6.682 -5.338 1.00 0.00 O ATOM 99 CB ASP A 7 -6.463 8.634 -5.428 1.00 0.00 C ATOM 100 CG ASP A 7 -7.988 8.521 -5.389 1.00 0.00 C ATOM 101 OD1 ASP A 7 -8.454 7.737 -4.476 1.00 0.00 O ATOM 102 OD2 ASP A 7 -8.697 9.149 -6.190 1.00 0.00 O ATOM 0 H ASP A 7 -5.542 10.214 -3.677 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.352 7.428 -3.648 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.195 9.671 -5.629 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.091 8.041 -6.264 1.00 0.00 H new ATOM 107 N CYS A 8 -3.345 8.224 -3.985 1.00 0.00 N ATOM 108 CA CYS A 8 -1.985 7.796 -4.270 1.00 0.00 C ATOM 109 C CYS A 8 -1.869 7.536 -5.773 1.00 0.00 C ATOM 110 O CYS A 8 -1.433 6.464 -6.189 1.00 0.00 O ATOM 111 CB CYS A 8 -1.593 6.569 -3.446 1.00 0.00 C ATOM 112 SG CYS A 8 -2.717 5.134 -3.624 1.00 0.00 S ATOM 0 H CYS A 8 -3.419 9.004 -3.331 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.286 8.582 -3.983 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.587 6.263 -3.733 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.552 6.853 -2.394 1.00 0.00 H new ATOM 117 N PRO A 9 -2.278 8.561 -6.568 1.00 0.00 N ATOM 118 CA PRO A 9 -2.224 8.454 -8.016 1.00 0.00 C ATOM 119 C PRO A 9 -0.788 8.589 -8.522 1.00 0.00 C ATOM 120 O PRO A 9 -0.034 9.434 -8.044 1.00 0.00 O ATOM 121 CB PRO A 9 -3.140 9.554 -8.526 1.00 0.00 C ATOM 122 CG PRO A 9 -3.307 10.528 -7.371 1.00 0.00 C ATOM 123 CD PRO A 9 -2.802 9.846 -6.111 1.00 0.00 C ATOM 0 HA PRO A 9 -2.553 7.480 -8.379 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.708 10.050 -9.395 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.103 9.148 -8.836 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.747 11.444 -7.560 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.354 10.811 -7.259 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.028 10.438 -5.624 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.604 9.711 -5.385 1.00 0.00 H new ATOM 131 N ASP A 10 -0.451 7.742 -9.485 1.00 0.00 N ATOM 132 CA ASP A 10 0.883 7.757 -10.062 1.00 0.00 C ATOM 133 C ASP A 10 1.246 6.347 -10.530 1.00 0.00 C ATOM 134 O ASP A 10 2.414 5.961 -10.501 1.00 0.00 O ATOM 135 CB ASP A 10 1.924 8.196 -9.031 1.00 0.00 C ATOM 136 CG ASP A 10 1.733 7.612 -7.630 1.00 0.00 C ATOM 137 OD1 ASP A 10 1.593 6.392 -7.460 1.00 0.00 O ATOM 138 OD2 ASP A 10 1.730 8.478 -6.674 1.00 0.00 O ATOM 0 H ASP A 10 -1.079 7.041 -9.880 1.00 0.00 H new ATOM 0 HA ASP A 10 0.883 8.460 -10.895 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.913 7.915 -9.393 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.907 9.284 -8.960 1.00 0.00 H new ATOM 143 N SER A 11 0.224 5.616 -10.951 1.00 0.00 N ATOM 144 CA SER A 11 0.422 4.256 -11.426 1.00 0.00 C ATOM 145 C SER A 11 1.017 3.394 -10.310 1.00 0.00 C ATOM 146 O SER A 11 1.901 3.840 -9.581 1.00 0.00 O ATOM 147 CB SER A 11 1.328 4.229 -12.658 1.00 0.00 C ATOM 148 OG SER A 11 1.180 3.023 -13.403 1.00 0.00 O ATOM 0 H SER A 11 -0.743 5.939 -10.973 1.00 0.00 H new ATOM 0 HA SER A 11 -0.548 3.849 -11.713 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.096 5.081 -13.297 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.367 4.338 -12.347 1.00 0.00 H new ATOM 0 HG SER A 11 1.774 3.045 -14.182 1.00 0.00 H new ATOM 154 N HIS A 12 0.507 2.175 -10.212 1.00 0.00 N ATOM 155 CA HIS A 12 0.977 1.247 -9.198 1.00 0.00 C ATOM 156 C HIS A 12 0.442 1.669 -7.828 1.00 0.00 C ATOM 157 O HIS A 12 0.846 1.120 -6.804 1.00 0.00 O ATOM 158 CB HIS A 12 2.503 1.134 -9.230 1.00 0.00 C ATOM 159 CG HIS A 12 3.077 0.961 -10.616 1.00 0.00 C ATOM 160 ND1 HIS A 12 3.635 2.006 -11.332 1.00 0.00 N ATOM 161 CD2 HIS A 12 3.174 -0.144 -11.409 1.00 0.00 C ATOM 162 CE1 HIS A 12 4.046 1.539 -12.502 1.00 0.00 C ATOM 163 NE2 HIS A 12 3.759 0.206 -12.548 1.00 0.00 N ATOM 0 H HIS A 12 -0.227 1.809 -10.818 1.00 0.00 H new ATOM 0 HA HIS A 12 0.593 0.249 -9.407 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.933 2.028 -8.779 1.00 0.00 H new ATOM 0 HB3 HIS A 12 2.807 0.288 -8.614 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.833 -1.136 -11.154 1.00 0.00 H new ATOM 0 HE1 HIS A 12 4.524 2.113 -13.282 1.00 0.00 H new ATOM 0 HE2 HIS A 12 3.961 -0.419 -13.329 1.00 0.00 H new ATOM 171 N THR A 13 -0.458 2.642 -7.854 1.00 0.00 N ATOM 172 CA THR A 13 -1.051 3.143 -6.628 1.00 0.00 C ATOM 173 C THR A 13 -1.225 2.009 -5.615 1.00 0.00 C ATOM 174 O THR A 13 -0.512 1.952 -4.614 1.00 0.00 O ATOM 175 CB THR A 13 -2.365 3.840 -6.989 1.00 0.00 C ATOM 176 OG1 THR A 13 -3.178 2.796 -7.519 1.00 0.00 O ATOM 177 CG2 THR A 13 -2.208 4.818 -8.155 1.00 0.00 C ATOM 0 H THR A 13 -0.790 3.096 -8.705 1.00 0.00 H new ATOM 0 HA THR A 13 -0.400 3.871 -6.144 1.00 0.00 H new ATOM 0 HB THR A 13 -2.744 4.373 -6.117 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.050 3.160 -7.777 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.169 5.285 -8.370 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.482 5.587 -7.890 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.860 4.280 -9.037 1.00 0.00 H new ATOM 185 N GLN A 14 -2.175 1.135 -5.910 1.00 0.00 N ATOM 186 CA GLN A 14 -2.449 0.006 -5.039 1.00 0.00 C ATOM 187 C GLN A 14 -1.143 -0.659 -4.602 1.00 0.00 C ATOM 188 O GLN A 14 -0.750 -0.560 -3.441 1.00 0.00 O ATOM 189 CB GLN A 14 -3.375 -1.003 -5.722 1.00 0.00 C ATOM 190 CG GLN A 14 -4.787 -0.434 -5.875 1.00 0.00 C ATOM 191 CD GLN A 14 -5.660 -1.354 -6.733 1.00 0.00 C ATOM 192 OE1 GLN A 14 -6.554 -2.030 -6.252 1.00 0.00 O ATOM 193 NE2 GLN A 14 -5.348 -1.342 -8.026 1.00 0.00 N ATOM 0 H GLN A 14 -2.765 1.186 -6.741 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.960 0.376 -4.150 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.976 -1.263 -6.702 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.411 -1.923 -5.138 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.241 -0.309 -4.892 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.737 0.555 -6.331 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.587 -0.752 -8.362 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -5.870 -1.923 -8.682 1.00 0.00 H new ATOM 202 N PHE A 15 -0.505 -1.320 -5.556 1.00 0.00 N ATOM 203 CA PHE A 15 0.750 -2.001 -5.285 1.00 0.00 C ATOM 204 C PHE A 15 0.539 -3.183 -4.337 1.00 0.00 C ATOM 205 O PHE A 15 1.502 -3.766 -3.843 1.00 0.00 O ATOM 206 CB PHE A 15 1.675 -0.983 -4.614 1.00 0.00 C ATOM 207 CG PHE A 15 3.044 -0.850 -5.285 1.00 0.00 C ATOM 208 CD1 PHE A 15 3.147 -0.917 -6.640 1.00 0.00 C ATOM 209 CD2 PHE A 15 4.157 -0.663 -4.526 1.00 0.00 C ATOM 210 CE1 PHE A 15 4.417 -0.792 -7.261 1.00 0.00 C ATOM 211 CE2 PHE A 15 5.427 -0.538 -5.149 1.00 0.00 C ATOM 212 CZ PHE A 15 5.531 -0.607 -6.504 1.00 0.00 C ATOM 0 H PHE A 15 -0.834 -1.399 -6.518 1.00 0.00 H new ATOM 0 HA PHE A 15 1.173 -2.386 -6.213 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.186 -0.009 -4.613 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.819 -1.269 -3.572 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.263 -1.065 -7.243 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.075 -0.610 -3.450 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.499 -0.844 -8.337 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.311 -0.388 -4.547 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.497 -0.515 -6.977 1.00 0.00 H new ATOM 222 N CYS A 16 -0.728 -3.500 -4.111 1.00 0.00 N ATOM 223 CA CYS A 16 -1.078 -4.602 -3.230 1.00 0.00 C ATOM 224 C CYS A 16 -2.353 -5.256 -3.764 1.00 0.00 C ATOM 225 O CYS A 16 -3.386 -4.601 -3.888 1.00 0.00 O ATOM 226 CB CYS A 16 -1.237 -4.139 -1.781 1.00 0.00 C ATOM 227 SG CYS A 16 -1.656 -2.369 -1.582 1.00 0.00 S ATOM 0 H CYS A 16 -1.524 -3.013 -4.522 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.271 -5.335 -3.221 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.015 -4.737 -1.307 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.309 -4.340 -1.246 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.787 -1.643 -2.220 1.00 0.00 H new ATOM 232 N PHE A 17 -2.239 -6.542 -4.065 1.00 0.00 N ATOM 233 CA PHE A 17 -3.371 -7.292 -4.582 1.00 0.00 C ATOM 234 C PHE A 17 -4.400 -7.561 -3.482 1.00 0.00 C ATOM 235 O PHE A 17 -5.446 -8.155 -3.737 1.00 0.00 O ATOM 236 CB PHE A 17 -2.826 -8.629 -5.091 1.00 0.00 C ATOM 237 CG PHE A 17 -2.416 -8.611 -6.566 1.00 0.00 C ATOM 238 CD1 PHE A 17 -3.369 -8.570 -7.536 1.00 0.00 C ATOM 239 CD2 PHE A 17 -1.100 -8.638 -6.906 1.00 0.00 C ATOM 240 CE1 PHE A 17 -2.988 -8.555 -8.904 1.00 0.00 C ATOM 241 CE2 PHE A 17 -0.719 -8.623 -8.274 1.00 0.00 C ATOM 242 CZ PHE A 17 -1.672 -8.581 -9.244 1.00 0.00 C ATOM 0 H PHE A 17 -1.381 -7.083 -3.961 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.863 -6.725 -5.372 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.963 -8.912 -4.488 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.584 -9.399 -4.944 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -4.414 -8.549 -7.266 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.344 -8.671 -6.135 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -3.744 -8.523 -9.675 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.326 -8.645 -8.544 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.383 -8.568 -10.285 1.00 0.00 H new ATOM 252 N HIS A 18 -4.066 -7.110 -2.282 1.00 0.00 N ATOM 253 CA HIS A 18 -4.948 -7.295 -1.141 1.00 0.00 C ATOM 254 C HIS A 18 -4.439 -6.466 0.040 1.00 0.00 C ATOM 255 O HIS A 18 -4.005 -7.018 1.049 1.00 0.00 O ATOM 256 CB HIS A 18 -5.096 -8.780 -0.803 1.00 0.00 C ATOM 257 CG HIS A 18 -6.515 -9.290 -0.883 1.00 0.00 C ATOM 258 ND1 HIS A 18 -6.826 -10.638 -0.924 1.00 0.00 N ATOM 259 CD2 HIS A 18 -7.701 -8.619 -0.928 1.00 0.00 C ATOM 260 CE1 HIS A 18 -8.143 -10.761 -0.991 1.00 0.00 C ATOM 261 NE2 HIS A 18 -8.684 -9.508 -0.994 1.00 0.00 N ATOM 0 H HIS A 18 -3.197 -6.617 -2.074 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.948 -6.937 -1.388 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -4.473 -9.361 -1.484 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.715 -8.953 0.204 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.820 -7.546 -0.913 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -8.692 -11.690 -1.035 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -9.680 -9.291 -1.039 1.00 0.00 H new ATOM 269 N GLY A 19 -4.511 -5.153 -0.126 1.00 0.00 N ATOM 270 CA GLY A 19 -4.064 -4.242 0.914 1.00 0.00 C ATOM 271 C GLY A 19 -4.442 -2.798 0.578 1.00 0.00 C ATOM 272 O GLY A 19 -5.032 -2.535 -0.469 1.00 0.00 O ATOM 0 H GLY A 19 -4.872 -4.699 -0.965 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.510 -4.526 1.867 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.983 -4.321 1.031 1.00 0.00 H new ATOM 276 N THR A 20 -4.086 -1.900 1.485 1.00 0.00 N ATOM 277 CA THR A 20 -4.381 -0.490 1.298 1.00 0.00 C ATOM 278 C THR A 20 -3.237 0.199 0.552 1.00 0.00 C ATOM 279 O THR A 20 -2.186 -0.400 0.329 1.00 0.00 O ATOM 280 CB THR A 20 -4.665 0.121 2.672 1.00 0.00 C ATOM 281 OG1 THR A 20 -4.544 -0.979 3.572 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.120 0.569 2.824 1.00 0.00 C ATOM 0 H THR A 20 -3.596 -2.122 2.352 1.00 0.00 H new ATOM 0 HA THR A 20 -5.265 -0.350 0.676 1.00 0.00 H new ATOM 0 HB THR A 20 -4.005 0.973 2.835 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.624 -1.029 3.906 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.268 0.995 3.816 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.350 1.320 2.069 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.780 -0.289 2.695 1.00 0.00 H new ATOM 290 N CYS A 21 -3.480 1.449 0.186 1.00 0.00 N ATOM 291 CA CYS A 21 -2.483 2.226 -0.531 1.00 0.00 C ATOM 292 C CYS A 21 -2.257 3.536 0.228 1.00 0.00 C ATOM 293 O CYS A 21 -3.183 4.073 0.835 1.00 0.00 O ATOM 294 CB CYS A 21 -2.895 2.472 -1.984 1.00 0.00 C ATOM 295 SG CYS A 21 -1.849 3.674 -2.885 1.00 0.00 S ATOM 0 H CYS A 21 -4.353 1.943 0.372 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.548 1.668 -0.577 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.875 1.522 -2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.926 2.825 -2.000 1.00 0.00 H new ATOM 300 N ARG A 22 -1.023 4.011 0.169 1.00 0.00 N ATOM 301 CA ARG A 22 -0.665 5.247 0.844 1.00 0.00 C ATOM 302 C ARG A 22 0.513 5.918 0.133 1.00 0.00 C ATOM 303 O ARG A 22 1.572 5.312 -0.028 1.00 0.00 O ATOM 304 CB ARG A 22 -0.290 4.990 2.305 1.00 0.00 C ATOM 305 CG ARG A 22 0.177 6.277 2.986 1.00 0.00 C ATOM 306 CD ARG A 22 0.379 6.061 4.487 1.00 0.00 C ATOM 307 NE ARG A 22 0.282 7.353 5.203 1.00 0.00 N ATOM 308 CZ ARG A 22 -0.532 7.576 6.255 1.00 0.00 C ATOM 309 NH1 ARG A 22 -1.870 7.629 6.087 1.00 0.00 N ATOM 310 NH2 ARG A 22 0.000 7.742 7.453 1.00 0.00 N ATOM 0 H ARG A 22 -0.258 3.563 -0.335 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.534 5.904 0.815 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.149 4.583 2.838 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.500 4.241 2.355 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.110 6.613 2.535 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.558 7.066 2.824 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.372 5.368 4.867 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.353 5.607 4.669 1.00 0.00 H new ATOM 0 HE ARG A 22 0.868 8.123 4.880 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.273 7.500 5.159 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.478 7.798 6.888 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.012 7.701 7.572 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.602 7.912 8.259 1.00 0.00 H new ATOM 320 N PHE A 23 0.290 7.160 -0.272 1.00 0.00 N ATOM 321 CA PHE A 23 1.319 7.918 -0.962 1.00 0.00 C ATOM 322 C PHE A 23 1.324 9.378 -0.504 1.00 0.00 C ATOM 323 O PHE A 23 0.403 10.132 -0.814 1.00 0.00 O ATOM 324 CB PHE A 23 0.991 7.865 -2.455 1.00 0.00 C ATOM 325 CG PHE A 23 1.851 8.792 -3.315 1.00 0.00 C ATOM 326 CD1 PHE A 23 3.195 8.594 -3.392 1.00 0.00 C ATOM 327 CD2 PHE A 23 1.274 9.812 -4.003 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.995 9.454 -4.191 1.00 0.00 C ATOM 329 CE2 PHE A 23 2.074 10.672 -4.802 1.00 0.00 C ATOM 330 CZ PHE A 23 3.417 10.476 -4.879 1.00 0.00 C ATOM 0 H PHE A 23 -0.589 7.660 -0.135 1.00 0.00 H new ATOM 0 HA PHE A 23 2.300 7.494 -0.747 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.115 6.841 -2.807 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.058 8.126 -2.595 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.654 7.783 -2.846 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.207 9.969 -3.942 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.062 9.297 -4.252 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.615 11.482 -5.349 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.025 11.131 -5.486 1.00 0.00 H new ATOM 340 N LEU A 24 2.371 9.733 0.226 1.00 0.00 N ATOM 341 CA LEU A 24 2.507 11.089 0.729 1.00 0.00 C ATOM 342 C LEU A 24 2.947 12.010 -0.411 1.00 0.00 C ATOM 343 O LEU A 24 4.125 12.343 -0.526 1.00 0.00 O ATOM 344 CB LEU A 24 3.443 11.120 1.940 1.00 0.00 C ATOM 345 CG LEU A 24 3.216 12.260 2.934 1.00 0.00 C ATOM 346 CD1 LEU A 24 1.740 12.363 3.321 1.00 0.00 C ATOM 347 CD2 LEU A 24 4.121 12.108 4.159 1.00 0.00 C ATOM 0 H LEU A 24 3.133 9.105 0.481 1.00 0.00 H new ATOM 0 HA LEU A 24 1.547 11.460 1.087 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.346 10.175 2.474 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.470 11.178 1.579 1.00 0.00 H new ATOM 0 HG LEU A 24 3.488 13.197 2.448 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.606 13.181 4.029 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.142 12.553 2.429 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.419 11.429 3.781 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.940 12.931 4.850 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.904 11.163 4.656 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.165 12.122 3.844 1.00 0.00 H new ATOM 359 N VAL A 25 1.976 12.395 -1.226 1.00 0.00 N ATOM 360 CA VAL A 25 2.247 13.271 -2.352 1.00 0.00 C ATOM 361 C VAL A 25 3.221 14.367 -1.918 1.00 0.00 C ATOM 362 O VAL A 25 4.129 14.728 -2.666 1.00 0.00 O ATOM 363 CB VAL A 25 0.935 13.824 -2.913 1.00 0.00 C ATOM 364 CG1 VAL A 25 0.642 15.216 -2.349 1.00 0.00 C ATOM 365 CG2 VAL A 25 0.959 13.847 -4.443 1.00 0.00 C ATOM 0 H VAL A 25 1.000 12.116 -1.128 1.00 0.00 H new ATOM 0 HA VAL A 25 2.722 12.716 -3.161 1.00 0.00 H new ATOM 0 HB VAL A 25 0.130 13.159 -2.601 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.296 15.587 -2.763 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.562 15.159 -1.263 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.451 15.895 -2.618 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.015 14.244 -4.816 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.779 14.479 -4.785 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.100 12.834 -4.820 1.00 0.00 H new ATOM 375 N GLN A 26 2.999 14.867 -0.711 1.00 0.00 N ATOM 376 CA GLN A 26 3.846 15.915 -0.168 1.00 0.00 C ATOM 377 C GLN A 26 5.321 15.592 -0.421 1.00 0.00 C ATOM 378 O GLN A 26 6.088 16.460 -0.832 1.00 0.00 O ATOM 379 CB GLN A 26 3.579 16.118 1.325 1.00 0.00 C ATOM 380 CG GLN A 26 2.078 16.123 1.617 1.00 0.00 C ATOM 381 CD GLN A 26 1.749 17.051 2.788 1.00 0.00 C ATOM 382 OE1 GLN A 26 2.316 16.959 3.864 1.00 0.00 O ATOM 383 NE2 GLN A 26 0.805 17.948 2.518 1.00 0.00 N ATOM 0 H GLN A 26 2.245 14.566 -0.094 1.00 0.00 H new ATOM 0 HA GLN A 26 3.606 16.848 -0.678 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.062 15.325 1.896 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.020 17.060 1.652 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.533 16.444 0.730 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.745 15.111 1.846 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.371 17.970 1.595 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.515 18.614 3.234 1.00 0.00 H new ATOM 392 N GLU A 27 5.670 14.339 -0.167 1.00 0.00 N ATOM 393 CA GLU A 27 7.039 13.890 -0.363 1.00 0.00 C ATOM 394 C GLU A 27 7.084 12.759 -1.392 1.00 0.00 C ATOM 395 O GLU A 27 8.072 12.032 -1.477 1.00 0.00 O ATOM 396 CB GLU A 27 7.667 13.452 0.962 1.00 0.00 C ATOM 397 CG GLU A 27 8.577 14.545 1.525 1.00 0.00 C ATOM 398 CD GLU A 27 9.816 14.732 0.647 1.00 0.00 C ATOM 399 OE1 GLU A 27 9.938 14.079 -0.400 1.00 0.00 O ATOM 400 OE2 GLU A 27 10.670 15.594 1.086 1.00 0.00 O ATOM 0 H GLU A 27 5.030 13.621 0.172 1.00 0.00 H new ATOM 0 HA GLU A 27 7.624 14.726 -0.746 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.882 13.221 1.682 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.241 12.538 0.812 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.027 15.484 1.589 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.881 14.284 2.539 1.00 0.00 H new ATOM 407 N ASP A 28 6.001 12.646 -2.148 1.00 0.00 N ATOM 408 CA ASP A 28 5.905 11.616 -3.167 1.00 0.00 C ATOM 409 C ASP A 28 6.549 10.328 -2.648 1.00 0.00 C ATOM 410 O ASP A 28 7.579 9.896 -3.163 1.00 0.00 O ATOM 411 CB ASP A 28 6.640 12.032 -4.443 1.00 0.00 C ATOM 412 CG ASP A 28 6.025 13.219 -5.185 1.00 0.00 C ATOM 413 OD1 ASP A 28 4.807 13.267 -5.416 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.862 14.135 -5.539 1.00 0.00 O ATOM 0 H ASP A 28 5.183 13.251 -2.075 1.00 0.00 H new ATOM 0 HA ASP A 28 4.850 11.463 -3.393 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.671 12.277 -4.187 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.674 11.178 -5.120 1.00 0.00 H new ATOM 419 N LYS A 29 5.917 9.754 -1.637 1.00 0.00 N ATOM 420 CA LYS A 29 6.416 8.526 -1.042 1.00 0.00 C ATOM 421 C LYS A 29 5.373 7.419 -1.216 1.00 0.00 C ATOM 422 O LYS A 29 4.445 7.305 -0.416 1.00 0.00 O ATOM 423 CB LYS A 29 6.824 8.762 0.413 1.00 0.00 C ATOM 424 CG LYS A 29 8.159 9.505 0.494 1.00 0.00 C ATOM 425 CD LYS A 29 9.139 8.773 1.412 1.00 0.00 C ATOM 426 CE LYS A 29 8.776 8.985 2.883 1.00 0.00 C ATOM 427 NZ LYS A 29 8.398 10.395 3.126 1.00 0.00 N ATOM 0 H LYS A 29 5.063 10.116 -1.214 1.00 0.00 H new ATOM 0 HA LYS A 29 7.321 8.196 -1.553 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.051 9.338 0.922 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.903 7.807 0.932 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.589 9.597 -0.503 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.994 10.517 0.865 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.132 7.708 1.182 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.152 9.132 1.228 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.951 8.329 3.158 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.622 8.715 3.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.516 10.617 4.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.007 11.020 2.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.405 10.540 2.854 1.00 0.00 H new ATOM 440 N PRO A 30 5.564 6.614 -2.295 1.00 0.00 N ATOM 441 CA PRO A 30 4.651 5.521 -2.584 1.00 0.00 C ATOM 442 C PRO A 30 4.875 4.350 -1.626 1.00 0.00 C ATOM 443 O PRO A 30 5.983 3.824 -1.532 1.00 0.00 O ATOM 444 CB PRO A 30 4.917 5.160 -4.037 1.00 0.00 C ATOM 445 CG PRO A 30 6.282 5.743 -4.367 1.00 0.00 C ATOM 446 CD PRO A 30 6.651 6.721 -3.264 1.00 0.00 C ATOM 0 HA PRO A 30 3.606 5.797 -2.441 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.909 4.079 -4.179 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.148 5.573 -4.689 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.028 4.951 -4.440 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.258 6.248 -5.333 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.610 6.466 -2.813 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.740 7.737 -3.649 1.00 0.00 H new ATOM 454 N ALA A 31 3.807 3.977 -0.937 1.00 0.00 N ATOM 455 CA ALA A 31 3.873 2.877 0.010 1.00 0.00 C ATOM 456 C ALA A 31 2.457 2.388 0.318 1.00 0.00 C ATOM 457 O ALA A 31 1.668 3.106 0.930 1.00 0.00 O ATOM 458 CB ALA A 31 4.619 3.331 1.266 1.00 0.00 C ATOM 0 H ALA A 31 2.890 4.417 -1.016 1.00 0.00 H new ATOM 0 HA ALA A 31 4.426 2.038 -0.413 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.669 2.507 1.977 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.629 3.641 0.997 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.091 4.170 1.720 1.00 0.00 H new ATOM 464 N CYS A 32 2.177 1.169 -0.121 1.00 0.00 N ATOM 465 CA CYS A 32 0.870 0.577 0.100 1.00 0.00 C ATOM 466 C CYS A 32 0.959 -0.344 1.319 1.00 0.00 C ATOM 467 O CYS A 32 2.012 -0.917 1.592 1.00 0.00 O ATOM 468 CB CYS A 32 0.369 -0.167 -1.141 1.00 0.00 C ATOM 469 SG CYS A 32 0.689 -1.969 -1.136 1.00 0.00 S ATOM 0 H CYS A 32 2.834 0.576 -0.629 1.00 0.00 H new ATOM 0 HA CYS A 32 0.140 1.363 0.292 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.704 -0.003 -1.237 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.838 0.269 -2.023 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.366 -2.596 -0.706 1.00 0.00 H new ATOM 474 N VAL A 33 -0.160 -0.454 2.019 1.00 0.00 N ATOM 475 CA VAL A 33 -0.221 -1.295 3.204 1.00 0.00 C ATOM 476 C VAL A 33 -1.054 -2.542 2.897 1.00 0.00 C ATOM 477 O VAL A 33 -1.740 -2.599 1.878 1.00 0.00 O ATOM 478 CB VAL A 33 -0.761 -0.492 4.388 1.00 0.00 C ATOM 479 CG1 VAL A 33 -1.028 -1.399 5.591 1.00 0.00 C ATOM 480 CG2 VAL A 33 0.192 0.646 4.760 1.00 0.00 C ATOM 0 H VAL A 33 -1.031 0.024 1.789 1.00 0.00 H new ATOM 0 HA VAL A 33 0.777 -1.632 3.485 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.710 -0.049 4.086 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.411 -0.802 6.419 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.763 -2.157 5.319 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.100 -1.885 5.893 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.216 1.201 5.605 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.163 0.233 5.032 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.309 1.316 3.908 1.00 0.00 H new ATOM 490 N CYS A 34 -0.965 -3.510 3.797 1.00 0.00 N ATOM 491 CA CYS A 34 -1.702 -4.751 3.635 1.00 0.00 C ATOM 492 C CYS A 34 -3.159 -4.500 4.026 1.00 0.00 C ATOM 493 O CYS A 34 -3.503 -3.414 4.490 1.00 0.00 O ATOM 494 CB CYS A 34 -1.080 -5.888 4.449 1.00 0.00 C ATOM 495 SG CYS A 34 -1.438 -7.568 3.819 1.00 0.00 S ATOM 0 H CYS A 34 -0.394 -3.460 4.641 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.657 -5.070 2.594 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.001 -5.748 4.476 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.436 -5.817 5.477 1.00 0.00 H new ATOM 500 N HIS A 35 -3.978 -5.522 3.826 1.00 0.00 N ATOM 501 CA HIS A 35 -5.390 -5.426 4.152 1.00 0.00 C ATOM 502 C HIS A 35 -5.696 -6.297 5.371 1.00 0.00 C ATOM 503 O HIS A 35 -5.843 -5.788 6.481 1.00 0.00 O ATOM 504 CB HIS A 35 -6.253 -5.781 2.938 1.00 0.00 C ATOM 505 CG HIS A 35 -7.205 -4.684 2.521 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.079 -3.997 1.326 1.00 0.00 N ATOM 507 CD2 HIS A 35 -8.298 -4.166 3.151 1.00 0.00 C ATOM 508 CE1 HIS A 35 -8.058 -3.108 1.251 1.00 0.00 C ATOM 509 NE2 HIS A 35 -8.812 -3.213 2.384 1.00 0.00 N ATOM 0 H HIS A 35 -3.690 -6.422 3.442 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.637 -4.397 4.413 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.600 -6.021 2.098 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.827 -6.680 3.163 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -8.680 -4.479 4.111 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.230 -2.420 0.436 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -9.635 -2.652 2.605 1.00 0.00 H new ATOM 517 N SER A 36 -5.785 -7.596 5.124 1.00 0.00 N ATOM 518 CA SER A 36 -6.070 -8.543 6.188 1.00 0.00 C ATOM 519 C SER A 36 -6.676 -9.820 5.603 1.00 0.00 C ATOM 520 O SER A 36 -7.369 -9.775 4.589 1.00 0.00 O ATOM 521 CB SER A 36 -7.015 -7.935 7.226 1.00 0.00 C ATOM 522 OG SER A 36 -8.017 -7.121 6.625 1.00 0.00 O ATOM 0 H SER A 36 -5.665 -8.015 4.202 1.00 0.00 H new ATOM 0 HA SER A 36 -5.133 -8.789 6.688 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.490 -8.734 7.795 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.440 -7.338 7.934 1.00 0.00 H new ATOM 0 HG SER A 36 -7.717 -6.188 6.612 1.00 0.00 H new ATOM 528 N GLY A 37 -6.391 -10.930 6.269 1.00 0.00 N ATOM 529 CA GLY A 37 -6.899 -12.218 5.828 1.00 0.00 C ATOM 530 C GLY A 37 -5.899 -12.912 4.900 1.00 0.00 C ATOM 531 O GLY A 37 -6.258 -13.846 4.183 1.00 0.00 O ATOM 0 H GLY A 37 -5.815 -10.964 7.110 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.097 -12.851 6.693 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.848 -12.081 5.309 1.00 0.00 H new ATOM 535 N TYR A 38 -4.667 -12.431 4.944 1.00 0.00 N ATOM 536 CA TYR A 38 -3.613 -12.993 4.117 1.00 0.00 C ATOM 537 C TYR A 38 -2.309 -13.127 4.905 1.00 0.00 C ATOM 538 O TYR A 38 -2.322 -13.156 6.134 1.00 0.00 O ATOM 539 CB TYR A 38 -3.403 -12.003 2.970 1.00 0.00 C ATOM 540 CG TYR A 38 -4.662 -11.224 2.581 1.00 0.00 C ATOM 541 CD1 TYR A 38 -5.811 -11.903 2.230 1.00 0.00 C ATOM 542 CD2 TYR A 38 -4.648 -9.845 2.582 1.00 0.00 C ATOM 543 CE1 TYR A 38 -6.996 -11.170 1.865 1.00 0.00 C ATOM 544 CE2 TYR A 38 -5.832 -9.112 2.217 1.00 0.00 C ATOM 545 CZ TYR A 38 -6.948 -9.811 1.876 1.00 0.00 C ATOM 546 OH TYR A 38 -8.066 -9.119 1.531 1.00 0.00 O ATOM 0 H TYR A 38 -4.374 -11.657 5.540 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.891 -13.987 3.766 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -2.623 -11.296 3.253 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.040 -12.546 2.097 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -5.822 -12.983 2.229 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.748 -9.315 2.857 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.902 -11.688 1.589 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -5.834 -8.032 2.214 1.00 0.00 H new ATOM 0 HH TYR A 38 -8.651 -9.691 0.991 1.00 0.00 H new ATOM 556 N VAL A 39 -1.213 -13.205 4.165 1.00 0.00 N ATOM 557 CA VAL A 39 0.098 -13.335 4.779 1.00 0.00 C ATOM 558 C VAL A 39 1.156 -12.753 3.840 1.00 0.00 C ATOM 559 O VAL A 39 2.024 -11.995 4.270 1.00 0.00 O ATOM 560 CB VAL A 39 0.362 -14.797 5.145 1.00 0.00 C ATOM 561 CG1 VAL A 39 1.863 -15.088 5.194 1.00 0.00 C ATOM 562 CG2 VAL A 39 -0.310 -15.159 6.471 1.00 0.00 C ATOM 0 H VAL A 39 -1.206 -13.181 3.145 1.00 0.00 H new ATOM 0 HA VAL A 39 0.142 -12.768 5.709 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.075 -15.422 4.366 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.022 -16.134 5.456 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.305 -14.887 4.218 1.00 0.00 H new ATOM 0 HG13 VAL A 39 2.333 -14.450 5.943 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.107 -16.203 6.709 1.00 0.00 H new ATOM 0 HG22 VAL A 39 0.084 -14.523 7.264 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.386 -15.009 6.386 1.00 0.00 H new ATOM 572 N GLY A 40 1.051 -13.132 2.574 1.00 0.00 N ATOM 573 CA GLY A 40 1.989 -12.657 1.571 1.00 0.00 C ATOM 574 C GLY A 40 2.500 -11.257 1.917 1.00 0.00 C ATOM 575 O GLY A 40 1.738 -10.412 2.383 1.00 0.00 O ATOM 0 H GLY A 40 0.331 -13.762 2.221 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.830 -13.347 1.498 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.505 -12.640 0.594 1.00 0.00 H new ATOM 579 N ALA A 41 3.788 -11.057 1.675 1.00 0.00 N ATOM 580 CA ALA A 41 4.410 -9.774 1.955 1.00 0.00 C ATOM 581 C ALA A 41 3.577 -8.658 1.321 1.00 0.00 C ATOM 582 O ALA A 41 3.184 -7.710 1.999 1.00 0.00 O ATOM 583 CB ALA A 41 5.853 -9.785 1.448 1.00 0.00 C ATOM 0 H ALA A 41 4.417 -11.761 1.289 1.00 0.00 H new ATOM 0 HA ALA A 41 4.443 -9.590 3.029 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.320 -8.823 1.658 1.00 0.00 H new ATOM 0 HB2 ALA A 41 6.409 -10.576 1.951 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.860 -9.965 0.373 1.00 0.00 H new ATOM 589 N ARG A 42 3.333 -8.808 0.028 1.00 0.00 N ATOM 590 CA ARG A 42 2.553 -7.825 -0.706 1.00 0.00 C ATOM 591 C ARG A 42 1.060 -8.031 -0.446 1.00 0.00 C ATOM 592 O ARG A 42 0.247 -7.159 -0.750 1.00 0.00 O ATOM 593 CB ARG A 42 2.821 -7.920 -2.209 1.00 0.00 C ATOM 594 CG ARG A 42 4.020 -7.059 -2.608 1.00 0.00 C ATOM 595 CD ARG A 42 5.276 -7.915 -2.783 1.00 0.00 C ATOM 596 NE ARG A 42 5.528 -8.156 -4.222 1.00 0.00 N ATOM 597 CZ ARG A 42 4.575 -8.520 -5.106 1.00 0.00 C ATOM 598 NH1 ARG A 42 4.308 -9.803 -5.265 1.00 0.00 N ATOM 599 NH2 ARG A 42 3.909 -7.587 -5.818 1.00 0.00 N ATOM 0 H ARG A 42 3.661 -9.595 -0.531 1.00 0.00 H new ATOM 0 HA ARG A 42 2.852 -6.837 -0.358 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.007 -8.958 -2.484 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.938 -7.598 -2.760 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.801 -6.533 -3.538 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.196 -6.300 -1.846 1.00 0.00 H new ATOM 0 HD2 ARG A 42 6.133 -7.413 -2.334 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.154 -8.865 -2.263 1.00 0.00 H new ATOM 0 HE ARG A 42 6.481 -8.040 -4.567 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.819 -10.501 -4.724 1.00 0.00 H new ATOM 0 HH12 ARG A 42 3.591 -10.096 -5.929 1.00 0.00 H new ATOM 0 HH21 ARG A 42 4.124 -6.598 -5.690 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.190 -7.871 -6.484 1.00 0.00 H new ATOM 609 N CYS A 43 0.743 -9.189 0.114 1.00 0.00 N ATOM 610 CA CYS A 43 -0.638 -9.520 0.417 1.00 0.00 C ATOM 611 C CYS A 43 -1.283 -10.100 -0.844 1.00 0.00 C ATOM 612 O CYS A 43 -2.301 -9.596 -1.313 1.00 0.00 O ATOM 613 CB CYS A 43 -1.409 -8.308 0.945 1.00 0.00 C ATOM 614 SG CYS A 43 -0.501 -7.297 2.172 1.00 0.00 S ATOM 0 H CYS A 43 1.419 -9.910 0.366 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.668 -10.263 1.214 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.682 -7.673 0.102 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.338 -8.655 1.397 1.00 0.00 H new ATOM 619 N GLU A 44 -0.661 -11.153 -1.356 1.00 0.00 N ATOM 620 CA GLU A 44 -1.160 -11.808 -2.553 1.00 0.00 C ATOM 621 C GLU A 44 -1.633 -13.225 -2.226 1.00 0.00 C ATOM 622 O GLU A 44 -2.574 -13.727 -2.838 1.00 0.00 O ATOM 623 CB GLU A 44 -0.096 -11.824 -3.653 1.00 0.00 C ATOM 624 CG GLU A 44 -0.463 -12.819 -4.756 1.00 0.00 C ATOM 625 CD GLU A 44 0.449 -12.650 -5.972 1.00 0.00 C ATOM 626 OE1 GLU A 44 1.186 -11.591 -5.958 1.00 0.00 O ATOM 627 OE2 GLU A 44 0.440 -13.499 -6.876 1.00 0.00 O ATOM 0 H GLU A 44 0.184 -11.568 -0.963 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.012 -11.240 -2.926 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.007 -10.826 -4.078 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.871 -12.090 -3.225 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.381 -13.837 -4.374 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.502 -12.672 -5.053 1.00 0.00 H new ATOM 634 N HIS A 45 -0.957 -13.831 -1.260 1.00 0.00 N ATOM 635 CA HIS A 45 -1.297 -15.181 -0.844 1.00 0.00 C ATOM 636 C HIS A 45 -2.123 -15.129 0.443 1.00 0.00 C ATOM 637 O HIS A 45 -1.945 -14.231 1.263 1.00 0.00 O ATOM 638 CB HIS A 45 -0.037 -16.040 -0.705 1.00 0.00 C ATOM 639 CG HIS A 45 0.335 -16.791 -1.962 1.00 0.00 C ATOM 640 ND1 HIS A 45 1.472 -16.504 -2.698 1.00 0.00 N ATOM 641 CD2 HIS A 45 -0.289 -17.820 -2.602 1.00 0.00 C ATOM 642 CE1 HIS A 45 1.518 -17.330 -3.733 1.00 0.00 C ATOM 643 NE2 HIS A 45 0.426 -18.144 -3.672 1.00 0.00 N ATOM 0 H HIS A 45 -0.176 -13.412 -0.754 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.910 -15.658 -1.609 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.797 -15.400 -0.416 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.185 -16.756 0.104 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.209 -18.292 -2.291 1.00 0.00 H new ATOM 0 HE1 HIS A 45 2.286 -17.354 -4.492 1.00 0.00 H new ATOM 0 HE2 HIS A 45 0.196 -18.881 -4.339 1.00 0.00 H new ATOM 651 N ALA A 46 -3.008 -16.105 0.579 1.00 0.00 N ATOM 652 CA ALA A 46 -3.863 -16.182 1.752 1.00 0.00 C ATOM 653 C ALA A 46 -3.294 -17.217 2.724 1.00 0.00 C ATOM 654 O ALA A 46 -3.642 -18.395 2.657 1.00 0.00 O ATOM 655 CB ALA A 46 -5.293 -16.512 1.321 1.00 0.00 C ATOM 0 H ALA A 46 -3.152 -16.849 -0.103 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.892 -15.223 2.270 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.934 -16.570 2.201 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.661 -15.732 0.654 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -5.304 -17.470 0.800 1.00 0.00 H new ATOM 661 N ASP A 47 -2.429 -16.740 3.607 1.00 0.00 N ATOM 662 CA ASP A 47 -1.808 -17.609 4.592 1.00 0.00 C ATOM 663 C ASP A 47 -1.118 -18.773 3.877 1.00 0.00 C ATOM 664 O ASP A 47 -1.329 -18.986 2.685 1.00 0.00 O ATOM 665 CB ASP A 47 -2.852 -18.194 5.546 1.00 0.00 C ATOM 666 CG ASP A 47 -2.394 -19.424 6.332 1.00 0.00 C ATOM 667 OD1 ASP A 47 -1.342 -19.246 7.057 1.00 0.00 O ATOM 668 OD2 ASP A 47 -3.011 -20.497 6.256 1.00 0.00 O ATOM 0 H ASP A 47 -2.143 -15.762 3.661 1.00 0.00 H new ATOM 0 HA ASP A 47 -1.091 -17.016 5.160 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -3.150 -17.420 6.253 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -3.739 -18.459 4.971 1.00 0.00 H new