USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 316 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 13 TYR OH : rot 180:sc= -0.565 USER MOD Set 1.2: A 22 THR OG1 : rot 170:sc= 1.38 USER MOD Single : A 1 ASN : amide:sc= -0.0471 K(o=-0.047,f=-1.8) USER MOD Single : A 1 ASN N :NH3+ -178:sc= 2.21 (180deg=2.15) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -100:sc= -0.288 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc=-0.00475 USER MOD Single : A 21 THR OG1 : rot 88:sc= 1.3 USER MOD Single : A 24 THR OG1 : rot -80:sc= 0.135 USER MOD Single : A 25 THR OG1 : rot -84:sc= 1.27 USER MOD Single : A 28 GLN : amide:sc= -0.0263 X(o=-0.026,f=-0.089) USER MOD Single : A 29 THR OG1 : rot 47:sc= 0.537 USER MOD Single : A 30 CYS SG : rot -6:sc= 0.497 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00999 USER MOD Single : A 35 SER OG : rot 65:sc= 1.24 USER MOD Single : A 36 SER OG : rot 71:sc= 0.0353 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.287 X(o=-0.29,f=-0.38) USER MOD Single : A 48 MET CE :methyl 165:sc= -0.0362 (180deg=-0.308) USER MOD Single : A 49 SER OG : rot -38:sc= 0.108 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -9.146 7.478 -4.459 1.00 0.00 N ATOM 2 CA ASN A 1 -8.075 7.361 -5.473 1.00 0.00 C ATOM 3 C ASN A 1 -6.720 7.297 -4.774 1.00 0.00 C ATOM 4 O ASN A 1 -6.550 7.967 -3.766 1.00 0.00 O ATOM 5 CB ASN A 1 -8.113 8.534 -6.461 1.00 0.00 C ATOM 6 CG ASN A 1 -8.033 9.849 -5.698 1.00 0.00 C ATOM 7 OD1 ASN A 1 -8.963 10.201 -4.986 1.00 0.00 O ATOM 8 ND2 ASN A 1 -6.934 10.573 -5.760 1.00 0.00 N ATOM 0 H1 ASN A 1 -10.072 7.488 -4.932 1.00 0.00 H new ATOM 0 H2 ASN A 1 -9.098 6.668 -3.808 1.00 0.00 H new ATOM 0 H3 ASN A 1 -9.022 8.361 -3.923 1.00 0.00 H new ATOM 0 HA ASN A 1 -8.234 6.446 -6.043 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -7.282 8.458 -7.163 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -9.031 8.498 -7.048 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -6.857 11.430 -5.213 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -6.161 10.276 -6.355 1.00 0.00 H new ATOM 15 N PRO A 2 -5.740 6.504 -5.244 1.00 0.00 N ATOM 16 CA PRO A 2 -4.560 6.151 -4.454 1.00 0.00 C ATOM 17 C PRO A 2 -3.441 7.206 -4.372 1.00 0.00 C ATOM 18 O PRO A 2 -2.332 6.860 -3.956 1.00 0.00 O ATOM 19 CB PRO A 2 -4.067 4.820 -5.008 1.00 0.00 C ATOM 20 CG PRO A 2 -4.415 4.954 -6.486 1.00 0.00 C ATOM 21 CD PRO A 2 -5.772 5.675 -6.443 1.00 0.00 C ATOM 0 HA PRO A 2 -4.860 6.086 -3.408 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.997 4.682 -4.850 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -4.570 3.972 -4.544 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.666 5.531 -7.029 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.487 3.983 -6.976 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.921 6.283 -7.335 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.594 4.960 -6.403 1.00 0.00 H new ATOM 29 N GLU A 3 -3.667 8.474 -4.718 1.00 0.00 N ATOM 30 CA GLU A 3 -2.862 9.528 -4.097 1.00 0.00 C ATOM 31 C GLU A 3 -3.456 9.895 -2.732 1.00 0.00 C ATOM 32 O GLU A 3 -2.722 10.080 -1.765 1.00 0.00 O ATOM 33 CB GLU A 3 -2.764 10.755 -5.014 1.00 0.00 C ATOM 34 CG GLU A 3 -1.510 11.582 -4.693 1.00 0.00 C ATOM 35 CD GLU A 3 -1.608 13.017 -5.212 1.00 0.00 C ATOM 36 OE1 GLU A 3 -1.521 13.227 -6.441 1.00 0.00 O ATOM 37 OE2 GLU A 3 -1.749 13.937 -4.368 1.00 0.00 O ATOM 0 H GLU A 3 -4.366 8.788 -5.392 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.848 9.158 -3.945 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.736 10.434 -6.055 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.653 11.374 -4.895 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.356 11.599 -3.614 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.637 11.099 -5.132 1.00 0.00 H new ATOM 44 N ASP A 4 -4.783 9.952 -2.658 1.00 0.00 N ATOM 45 CA ASP A 4 -5.591 10.535 -1.591 1.00 0.00 C ATOM 46 C ASP A 4 -5.527 9.771 -0.286 1.00 0.00 C ATOM 47 O ASP A 4 -5.613 10.367 0.783 1.00 0.00 O ATOM 48 CB ASP A 4 -7.043 10.468 -2.041 1.00 0.00 C ATOM 49 CG ASP A 4 -7.973 11.482 -1.387 1.00 0.00 C ATOM 50 OD1 ASP A 4 -7.898 12.678 -1.749 1.00 0.00 O ATOM 51 OD2 ASP A 4 -8.948 11.043 -0.737 1.00 0.00 O ATOM 0 H ASP A 4 -5.366 9.562 -3.399 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.210 11.541 -1.416 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.079 10.610 -3.121 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.423 9.467 -1.839 1.00 0.00 H new ATOM 56 N TRP A 5 -5.431 8.442 -0.369 1.00 0.00 N ATOM 57 CA TRP A 5 -5.575 7.592 0.802 1.00 0.00 C ATOM 58 C TRP A 5 -4.222 7.342 1.488 1.00 0.00 C ATOM 59 O TRP A 5 -4.115 6.459 2.335 1.00 0.00 O ATOM 60 CB TRP A 5 -6.226 6.264 0.401 1.00 0.00 C ATOM 61 CG TRP A 5 -7.590 6.356 -0.204 1.00 0.00 C ATOM 62 CD1 TRP A 5 -8.646 7.016 0.320 1.00 0.00 C ATOM 63 CD2 TRP A 5 -8.078 5.707 -1.410 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.768 6.743 -0.435 1.00 0.00 N ATOM 65 CE2 TRP A 5 -9.479 5.933 -1.511 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.475 4.928 -2.416 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -10.252 5.387 -2.548 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -8.234 4.375 -3.466 1.00 0.00 C ATOM 69 CH2 TRP A 5 -9.624 4.594 -3.524 1.00 0.00 C ATOM 0 H TRP A 5 -5.254 7.937 -1.237 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.215 8.106 1.519 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.569 5.761 -0.309 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.285 5.630 1.286 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.617 7.655 1.190 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.700 7.098 -0.222 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.410 4.751 -2.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -11.315 5.574 -2.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.749 3.782 -4.228 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -10.207 4.153 -4.318 1.00 0.00 H new ATOM 80 N PHE A 6 -3.160 7.998 1.012 1.00 0.00 N ATOM 81 CA PHE A 6 -1.777 7.704 1.364 1.00 0.00 C ATOM 82 C PHE A 6 -1.504 8.227 2.777 1.00 0.00 C ATOM 83 O PHE A 6 -1.815 9.390 3.057 1.00 0.00 O ATOM 84 CB PHE A 6 -0.893 8.395 0.317 1.00 0.00 C ATOM 85 CG PHE A 6 0.613 8.267 0.462 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.218 7.033 0.779 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.421 9.387 0.178 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.621 6.923 0.788 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.821 9.268 0.175 1.00 0.00 C ATOM 90 CZ PHE A 6 3.422 8.033 0.460 1.00 0.00 C ATOM 0 H PHE A 6 -3.247 8.771 0.352 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.567 6.634 1.365 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.169 8.005 -0.663 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.140 9.457 0.319 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.606 6.175 1.014 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.962 10.340 -0.038 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.085 5.983 1.048 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.435 10.128 -0.047 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.497 7.934 0.428 1.00 0.00 H new ATOM 100 N THR A 7 -0.900 7.409 3.640 1.00 0.00 N ATOM 101 CA THR A 7 -0.549 7.795 5.001 1.00 0.00 C ATOM 102 C THR A 7 0.971 7.671 5.213 1.00 0.00 C ATOM 103 O THR A 7 1.463 6.728 5.846 1.00 0.00 O ATOM 104 CB THR A 7 -1.435 7.061 6.015 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.571 5.688 5.713 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.839 7.670 6.048 1.00 0.00 C ATOM 0 H THR A 7 -0.639 6.451 3.408 1.00 0.00 H new ATOM 0 HA THR A 7 -0.765 8.849 5.174 1.00 0.00 H new ATOM 0 HB THR A 7 -0.942 7.169 6.981 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.142 5.260 6.385 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.451 7.134 6.774 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.774 8.720 6.333 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.294 7.590 5.061 1.00 0.00 H new ATOM 114 N PRO A 8 1.751 8.637 4.693 1.00 0.00 N ATOM 115 CA PRO A 8 3.207 8.674 4.823 1.00 0.00 C ATOM 116 C PRO A 8 3.697 8.746 6.278 1.00 0.00 C ATOM 117 O PRO A 8 4.862 8.447 6.540 1.00 0.00 O ATOM 118 CB PRO A 8 3.653 9.900 4.020 1.00 0.00 C ATOM 119 CG PRO A 8 2.428 10.800 4.079 1.00 0.00 C ATOM 120 CD PRO A 8 1.304 9.797 3.933 1.00 0.00 C ATOM 0 HA PRO A 8 3.642 7.748 4.447 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.528 10.377 4.461 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.915 9.639 2.995 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.368 11.348 5.019 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.424 11.539 3.278 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.366 10.191 4.325 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.131 9.544 2.887 1.00 0.00 H new ATOM 128 N ASP A 9 2.843 9.076 7.252 1.00 0.00 N ATOM 129 CA ASP A 9 3.198 9.051 8.677 1.00 0.00 C ATOM 130 C ASP A 9 3.705 7.687 9.135 1.00 0.00 C ATOM 131 O ASP A 9 4.409 7.582 10.146 1.00 0.00 O ATOM 132 CB ASP A 9 2.011 9.461 9.566 1.00 0.00 C ATOM 133 CG ASP A 9 2.124 10.902 10.062 1.00 0.00 C ATOM 134 OD1 ASP A 9 3.221 11.338 10.487 1.00 0.00 O ATOM 135 OD2 ASP A 9 1.113 11.634 9.973 1.00 0.00 O ATOM 0 H ASP A 9 1.882 9.369 7.075 1.00 0.00 H new ATOM 0 HA ASP A 9 4.005 9.775 8.786 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.084 9.344 9.005 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.953 8.789 10.422 1.00 0.00 H new ATOM 140 N THR A 10 3.359 6.627 8.405 1.00 0.00 N ATOM 141 CA THR A 10 3.767 5.283 8.757 1.00 0.00 C ATOM 142 C THR A 10 4.315 4.509 7.549 1.00 0.00 C ATOM 143 O THR A 10 4.901 3.440 7.717 1.00 0.00 O ATOM 144 CB THR A 10 2.587 4.646 9.515 1.00 0.00 C ATOM 145 OG1 THR A 10 3.029 3.645 10.404 1.00 0.00 O ATOM 146 CG2 THR A 10 1.483 4.147 8.587 1.00 0.00 C ATOM 0 H THR A 10 2.791 6.683 7.559 1.00 0.00 H new ATOM 0 HA THR A 10 4.627 5.270 9.426 1.00 0.00 H new ATOM 0 HB THR A 10 2.135 5.438 10.112 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.259 3.260 10.872 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.680 3.709 9.180 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.091 4.982 8.006 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.888 3.393 7.912 1.00 0.00 H new ATOM 154 N CYS A 11 4.187 5.037 6.330 1.00 0.00 N ATOM 155 CA CYS A 11 4.769 4.432 5.145 1.00 0.00 C ATOM 156 C CYS A 11 6.176 5.004 4.958 1.00 0.00 C ATOM 157 O CYS A 11 6.336 6.223 4.877 1.00 0.00 O ATOM 158 CB CYS A 11 3.870 4.721 3.942 1.00 0.00 C ATOM 159 SG CYS A 11 4.144 3.626 2.531 1.00 0.00 S ATOM 0 H CYS A 11 3.674 5.899 6.143 1.00 0.00 H new ATOM 0 HA CYS A 11 4.845 3.350 5.248 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.829 4.640 4.253 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.028 5.751 3.624 1.00 0.00 H new ATOM 164 N ALA A 12 7.190 4.142 4.840 1.00 0.00 N ATOM 165 CA ALA A 12 8.594 4.514 4.652 1.00 0.00 C ATOM 166 C ALA A 12 8.875 4.888 3.186 1.00 0.00 C ATOM 167 O ALA A 12 9.934 4.563 2.643 1.00 0.00 O ATOM 168 CB ALA A 12 9.483 3.355 5.127 1.00 0.00 C ATOM 0 H ALA A 12 7.051 3.132 4.874 1.00 0.00 H new ATOM 0 HA ALA A 12 8.822 5.398 5.247 1.00 0.00 H new ATOM 0 HB1 ALA A 12 10.531 3.621 4.991 1.00 0.00 H new ATOM 0 HB2 ALA A 12 9.292 3.159 6.182 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.258 2.461 4.545 1.00 0.00 H new ATOM 174 N TYR A 13 7.890 5.481 2.513 1.00 0.00 N ATOM 175 CA TYR A 13 7.880 5.817 1.102 1.00 0.00 C ATOM 176 C TYR A 13 7.414 7.260 1.001 1.00 0.00 C ATOM 177 O TYR A 13 6.580 7.678 1.809 1.00 0.00 O ATOM 178 CB TYR A 13 6.926 4.894 0.333 1.00 0.00 C ATOM 179 CG TYR A 13 7.449 3.485 0.167 1.00 0.00 C ATOM 180 CD1 TYR A 13 7.645 2.618 1.259 1.00 0.00 C ATOM 181 CD2 TYR A 13 7.784 3.056 -1.121 1.00 0.00 C ATOM 182 CE1 TYR A 13 8.213 1.348 1.066 1.00 0.00 C ATOM 183 CE2 TYR A 13 8.364 1.800 -1.321 1.00 0.00 C ATOM 184 CZ TYR A 13 8.558 0.926 -0.237 1.00 0.00 C ATOM 185 OH TYR A 13 9.064 -0.314 -0.467 1.00 0.00 O ATOM 0 H TYR A 13 7.023 5.755 2.976 1.00 0.00 H new ATOM 0 HA TYR A 13 8.871 5.692 0.666 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.969 4.858 0.854 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.736 5.321 -0.652 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.357 2.932 2.251 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.593 3.700 -1.967 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.385 0.697 1.910 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.665 1.499 -2.314 1.00 0.00 H new ATOM 0 HH TYR A 13 9.240 -0.423 -1.425 1.00 0.00 H new ATOM 195 N GLY A 14 7.895 7.998 0.001 1.00 0.00 N ATOM 196 CA GLY A 14 7.513 9.397 -0.181 1.00 0.00 C ATOM 197 C GLY A 14 6.489 9.595 -1.295 1.00 0.00 C ATOM 198 O GLY A 14 5.921 10.677 -1.444 1.00 0.00 O ATOM 0 H GLY A 14 8.552 7.649 -0.697 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.104 9.781 0.754 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.403 9.985 -0.404 1.00 0.00 H new ATOM 202 N ASP A 15 6.213 8.545 -2.066 1.00 0.00 N ATOM 203 CA ASP A 15 5.336 8.585 -3.223 1.00 0.00 C ATOM 204 C ASP A 15 4.225 7.599 -2.946 1.00 0.00 C ATOM 205 O ASP A 15 4.497 6.421 -2.707 1.00 0.00 O ATOM 206 CB ASP A 15 6.068 8.131 -4.495 1.00 0.00 C ATOM 207 CG ASP A 15 6.803 9.232 -5.244 1.00 0.00 C ATOM 208 OD1 ASP A 15 7.729 9.837 -4.662 1.00 0.00 O ATOM 209 OD2 ASP A 15 6.502 9.454 -6.440 1.00 0.00 O ATOM 0 H ASP A 15 6.607 7.620 -1.894 1.00 0.00 H new ATOM 0 HA ASP A 15 4.976 9.602 -3.381 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.785 7.355 -4.226 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.343 7.675 -5.170 1.00 0.00 H new ATOM 214 N SER A 16 2.980 8.050 -3.051 1.00 0.00 N ATOM 215 CA SER A 16 1.799 7.203 -2.998 1.00 0.00 C ATOM 216 C SER A 16 1.825 6.158 -4.126 1.00 0.00 C ATOM 217 O SER A 16 1.249 5.079 -4.002 1.00 0.00 O ATOM 218 CB SER A 16 0.570 8.108 -3.073 1.00 0.00 C ATOM 219 OG SER A 16 0.459 8.694 -4.360 1.00 0.00 O ATOM 0 H SER A 16 2.761 9.038 -3.178 1.00 0.00 H new ATOM 0 HA SER A 16 1.771 6.639 -2.066 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.328 7.530 -2.852 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.641 8.890 -2.317 1.00 0.00 H new ATOM 0 HG SER A 16 0.801 9.612 -4.332 1.00 0.00 H new ATOM 225 N ASN A 17 2.510 6.480 -5.232 1.00 0.00 N ATOM 226 CA ASN A 17 2.723 5.627 -6.388 1.00 0.00 C ATOM 227 C ASN A 17 3.655 4.514 -5.975 1.00 0.00 C ATOM 228 O ASN A 17 3.242 3.358 -5.984 1.00 0.00 O ATOM 229 CB ASN A 17 3.318 6.420 -7.558 1.00 0.00 C ATOM 230 CG ASN A 17 2.272 7.294 -8.214 1.00 0.00 C ATOM 231 OD1 ASN A 17 1.422 6.789 -8.939 1.00 0.00 O ATOM 232 ND2 ASN A 17 2.275 8.594 -7.961 1.00 0.00 N ATOM 0 H ASN A 17 2.950 7.394 -5.341 1.00 0.00 H new ATOM 0 HA ASN A 17 1.771 5.220 -6.728 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.141 7.039 -7.200 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.734 5.731 -8.294 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.561 9.195 -8.372 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.991 8.994 -7.355 1.00 0.00 H new ATOM 239 N THR A 18 4.889 4.841 -5.597 1.00 0.00 N ATOM 240 CA THR A 18 5.870 3.859 -5.175 1.00 0.00 C ATOM 241 C THR A 18 5.328 3.019 -4.010 1.00 0.00 C ATOM 242 O THR A 18 5.577 1.812 -3.968 1.00 0.00 O ATOM 243 CB THR A 18 7.168 4.596 -4.821 1.00 0.00 C ATOM 244 OG1 THR A 18 7.479 5.534 -5.832 1.00 0.00 O ATOM 245 CG2 THR A 18 8.358 3.664 -4.616 1.00 0.00 C ATOM 0 H THR A 18 5.233 5.801 -5.577 1.00 0.00 H new ATOM 0 HA THR A 18 6.081 3.156 -5.981 1.00 0.00 H new ATOM 0 HB THR A 18 6.988 5.097 -3.870 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.308 6.003 -5.600 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.242 4.252 -4.369 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.142 2.972 -3.802 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.541 3.101 -5.531 1.00 0.00 H new ATOM 253 N ALA A 19 4.552 3.631 -3.105 1.00 0.00 N ATOM 254 CA ALA A 19 3.879 2.952 -2.014 1.00 0.00 C ATOM 255 C ALA A 19 2.889 1.918 -2.554 1.00 0.00 C ATOM 256 O ALA A 19 3.123 0.723 -2.385 1.00 0.00 O ATOM 257 CB ALA A 19 3.203 3.956 -1.076 1.00 0.00 C ATOM 0 H ALA A 19 4.377 4.636 -3.121 1.00 0.00 H new ATOM 0 HA ALA A 19 4.625 2.417 -1.426 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.706 3.421 -0.267 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.954 4.627 -0.659 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.467 4.536 -1.633 1.00 0.00 H new ATOM 263 N TRP A 20 1.826 2.343 -3.260 1.00 0.00 N ATOM 264 CA TRP A 20 0.818 1.446 -3.818 1.00 0.00 C ATOM 265 C TRP A 20 1.480 0.311 -4.594 1.00 0.00 C ATOM 266 O TRP A 20 1.133 -0.848 -4.413 1.00 0.00 O ATOM 267 CB TRP A 20 -0.118 2.246 -4.737 1.00 0.00 C ATOM 268 CG TRP A 20 -1.200 1.452 -5.398 1.00 0.00 C ATOM 269 CD1 TRP A 20 -1.047 0.673 -6.492 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.593 1.295 -4.992 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.254 0.093 -6.820 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.255 0.474 -5.952 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.361 1.755 -3.904 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.626 0.188 -5.876 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.736 1.475 -3.813 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.373 0.718 -4.811 1.00 0.00 C ATOM 0 H TRP A 20 1.648 3.328 -3.457 1.00 0.00 H new ATOM 0 HA TRP A 20 0.240 1.007 -3.005 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.580 3.042 -4.153 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.482 2.725 -5.511 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.121 0.527 -7.028 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.390 -0.540 -7.608 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -2.885 2.333 -3.126 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -5.100 -0.430 -6.624 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.305 1.843 -2.972 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.438 0.544 -4.759 1.00 0.00 H new ATOM 287 N THR A 21 2.435 0.646 -5.458 1.00 0.00 N ATOM 288 CA THR A 21 3.095 -0.292 -6.337 1.00 0.00 C ATOM 289 C THR A 21 3.928 -1.286 -5.523 1.00 0.00 C ATOM 290 O THR A 21 3.882 -2.472 -5.834 1.00 0.00 O ATOM 291 CB THR A 21 3.894 0.478 -7.401 1.00 0.00 C ATOM 292 OG1 THR A 21 3.132 1.578 -7.873 1.00 0.00 O ATOM 293 CG2 THR A 21 4.184 -0.385 -8.622 1.00 0.00 C ATOM 0 H THR A 21 2.773 1.603 -5.562 1.00 0.00 H new ATOM 0 HA THR A 21 2.364 -0.895 -6.876 1.00 0.00 H new ATOM 0 HB THR A 21 4.824 0.792 -6.926 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.299 2.359 -7.305 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.750 0.195 -9.351 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.765 -1.257 -8.322 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.245 -0.711 -9.068 1.00 0.00 H new ATOM 301 N THR A 22 4.600 -0.872 -4.442 1.00 0.00 N ATOM 302 CA THR A 22 5.194 -1.809 -3.491 1.00 0.00 C ATOM 303 C THR A 22 4.097 -2.740 -2.967 1.00 0.00 C ATOM 304 O THR A 22 4.208 -3.954 -3.106 1.00 0.00 O ATOM 305 CB THR A 22 5.934 -1.061 -2.366 1.00 0.00 C ATOM 306 OG1 THR A 22 6.985 -0.307 -2.931 1.00 0.00 O ATOM 307 CG2 THR A 22 6.531 -2.015 -1.327 1.00 0.00 C ATOM 0 H THR A 22 4.744 0.110 -4.207 1.00 0.00 H new ATOM 0 HA THR A 22 5.949 -2.419 -3.987 1.00 0.00 H new ATOM 0 HB THR A 22 5.207 -0.423 -1.863 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.362 0.290 -2.251 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.042 -1.439 -0.555 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.734 -2.603 -0.873 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.243 -2.683 -1.813 1.00 0.00 H new ATOM 315 N CYS A 23 3.007 -2.188 -2.435 1.00 0.00 N ATOM 316 CA CYS A 23 1.926 -2.981 -1.877 1.00 0.00 C ATOM 317 C CYS A 23 1.245 -3.913 -2.888 1.00 0.00 C ATOM 318 O CYS A 23 0.586 -4.857 -2.455 1.00 0.00 O ATOM 319 CB CYS A 23 0.855 -2.074 -1.281 1.00 0.00 C ATOM 320 SG CYS A 23 1.240 -0.664 -0.202 1.00 0.00 S ATOM 0 H CYS A 23 2.854 -1.181 -2.381 1.00 0.00 H new ATOM 0 HA CYS A 23 2.395 -3.604 -1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.286 -1.675 -2.120 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.181 -2.720 -0.718 1.00 0.00 H new ATOM 325 N THR A 24 1.384 -3.697 -4.196 1.00 0.00 N ATOM 326 CA THR A 24 0.792 -4.545 -5.221 1.00 0.00 C ATOM 327 C THR A 24 1.844 -5.370 -5.975 1.00 0.00 C ATOM 328 O THR A 24 1.517 -5.965 -7.007 1.00 0.00 O ATOM 329 CB THR A 24 -0.139 -3.719 -6.131 1.00 0.00 C ATOM 330 OG1 THR A 24 0.560 -2.699 -6.813 1.00 0.00 O ATOM 331 CG2 THR A 24 -1.303 -3.062 -5.373 1.00 0.00 C ATOM 0 H THR A 24 1.919 -2.916 -4.575 1.00 0.00 H new ATOM 0 HA THR A 24 0.164 -5.292 -4.735 1.00 0.00 H new ATOM 0 HB THR A 24 -0.541 -4.443 -6.839 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.699 -1.939 -6.211 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.919 -2.496 -6.072 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.909 -3.833 -4.897 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.908 -2.390 -4.611 1.00 0.00 H new ATOM 339 N THR A 25 3.088 -5.443 -5.488 1.00 0.00 N ATOM 340 CA THR A 25 4.135 -6.262 -6.086 1.00 0.00 C ATOM 341 C THR A 25 4.837 -7.083 -4.996 1.00 0.00 C ATOM 342 O THR A 25 4.831 -6.685 -3.832 1.00 0.00 O ATOM 343 CB THR A 25 5.126 -5.371 -6.859 1.00 0.00 C ATOM 344 OG1 THR A 25 5.709 -4.365 -6.056 1.00 0.00 O ATOM 345 CG2 THR A 25 4.495 -4.660 -8.061 1.00 0.00 C ATOM 0 H THR A 25 3.393 -4.929 -4.661 1.00 0.00 H new ATOM 0 HA THR A 25 3.695 -6.959 -6.799 1.00 0.00 H new ATOM 0 HB THR A 25 5.885 -6.077 -7.196 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.111 -3.590 -6.018 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.248 -4.050 -8.559 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.108 -5.401 -8.760 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.680 -4.022 -7.720 1.00 0.00 H new ATOM 353 N PRO A 26 5.469 -8.221 -5.326 1.00 0.00 N ATOM 354 CA PRO A 26 6.250 -8.973 -4.362 1.00 0.00 C ATOM 355 C PRO A 26 7.476 -8.147 -3.960 1.00 0.00 C ATOM 356 O PRO A 26 8.299 -7.770 -4.800 1.00 0.00 O ATOM 357 CB PRO A 26 6.596 -10.296 -5.052 1.00 0.00 C ATOM 358 CG PRO A 26 6.572 -9.944 -6.537 1.00 0.00 C ATOM 359 CD PRO A 26 5.507 -8.855 -6.630 1.00 0.00 C ATOM 0 HA PRO A 26 5.719 -9.184 -3.434 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.574 -10.665 -4.743 1.00 0.00 H new ATOM 0 HB3 PRO A 26 5.871 -11.074 -4.813 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.543 -9.586 -6.880 1.00 0.00 H new ATOM 0 HG3 PRO A 26 6.316 -10.808 -7.150 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.754 -8.133 -7.408 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.536 -9.279 -6.886 1.00 0.00 H new ATOM 367 N GLY A 27 7.612 -7.869 -2.671 1.00 0.00 N ATOM 368 CA GLY A 27 8.746 -7.196 -2.066 1.00 0.00 C ATOM 369 C GLY A 27 8.971 -7.825 -0.711 1.00 0.00 C ATOM 370 O GLY A 27 8.895 -9.048 -0.574 1.00 0.00 O ATOM 0 H GLY A 27 6.898 -8.120 -1.988 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.633 -7.301 -2.691 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.551 -6.128 -1.966 1.00 0.00 H new ATOM 374 N GLN A 28 9.246 -6.988 0.283 1.00 0.00 N ATOM 375 CA GLN A 28 9.108 -7.379 1.678 1.00 0.00 C ATOM 376 C GLN A 28 7.676 -7.165 2.194 1.00 0.00 C ATOM 377 O GLN A 28 7.333 -7.661 3.266 1.00 0.00 O ATOM 378 CB GLN A 28 10.142 -6.639 2.539 1.00 0.00 C ATOM 379 CG GLN A 28 10.321 -5.126 2.287 1.00 0.00 C ATOM 380 CD GLN A 28 11.547 -4.838 1.415 1.00 0.00 C ATOM 381 OE1 GLN A 28 12.675 -5.157 1.789 1.00 0.00 O ATOM 382 NE2 GLN A 28 11.397 -4.278 0.228 1.00 0.00 N ATOM 0 H GLN A 28 9.567 -6.030 0.146 1.00 0.00 H new ATOM 0 HA GLN A 28 9.304 -8.449 1.753 1.00 0.00 H new ATOM 0 HB2 GLN A 28 9.870 -6.777 3.586 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.109 -7.122 2.395 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.429 -4.730 1.802 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.423 -4.608 3.241 1.00 0.00 H new ATOM 0 HE21 GLN A 28 10.468 -4.008 -0.095 1.00 0.00 H new ATOM 0 HE22 GLN A 28 12.210 -4.115 -0.366 1.00 0.00 H new ATOM 391 N THR A 29 6.851 -6.399 1.474 1.00 0.00 N ATOM 392 CA THR A 29 5.585 -5.872 1.957 1.00 0.00 C ATOM 393 C THR A 29 4.666 -5.653 0.742 1.00 0.00 C ATOM 394 O THR A 29 4.591 -4.535 0.240 1.00 0.00 O ATOM 395 CB THR A 29 5.851 -4.564 2.742 1.00 0.00 C ATOM 396 OG1 THR A 29 6.543 -3.619 1.945 1.00 0.00 O ATOM 397 CG2 THR A 29 6.672 -4.734 4.020 1.00 0.00 C ATOM 0 H THR A 29 7.057 -6.125 0.513 1.00 0.00 H new ATOM 0 HA THR A 29 5.091 -6.564 2.639 1.00 0.00 H new ATOM 0 HB THR A 29 4.851 -4.226 3.015 1.00 0.00 H new ATOM 0 HG1 THR A 29 6.114 -3.555 1.066 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.805 -3.764 4.499 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.150 -5.406 4.701 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.647 -5.153 3.773 1.00 0.00 H new ATOM 405 N CYS A 30 4.002 -6.702 0.251 1.00 0.00 N ATOM 406 CA CYS A 30 2.980 -6.617 -0.791 1.00 0.00 C ATOM 407 C CYS A 30 1.659 -6.264 -0.105 1.00 0.00 C ATOM 408 O CYS A 30 1.598 -5.266 0.599 1.00 0.00 O ATOM 409 CB CYS A 30 2.950 -7.899 -1.644 1.00 0.00 C ATOM 410 SG CYS A 30 1.844 -7.821 -3.092 1.00 0.00 S ATOM 0 H CYS A 30 4.165 -7.655 0.575 1.00 0.00 H new ATOM 0 HA CYS A 30 3.199 -5.831 -1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.962 -8.115 -1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.643 -8.733 -1.013 1.00 0.00 H new ATOM 0 HG CYS A 30 1.178 -6.705 -3.070 1.00 0.00 H new ATOM 415 N TYR A 31 0.609 -7.056 -0.273 1.00 0.00 N ATOM 416 CA TYR A 31 -0.715 -6.953 0.335 1.00 0.00 C ATOM 417 C TYR A 31 -0.730 -6.302 1.728 1.00 0.00 C ATOM 418 O TYR A 31 -1.584 -5.471 2.019 1.00 0.00 O ATOM 419 CB TYR A 31 -1.281 -8.375 0.395 1.00 0.00 C ATOM 420 CG TYR A 31 -2.665 -8.491 0.994 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.823 -8.523 2.392 1.00 0.00 C ATOM 422 CD2 TYR A 31 -3.791 -8.602 0.160 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.096 -8.678 2.959 1.00 0.00 C ATOM 424 CE2 TYR A 31 -5.064 -8.778 0.723 1.00 0.00 C ATOM 425 CZ TYR A 31 -5.223 -8.831 2.124 1.00 0.00 C ATOM 426 OH TYR A 31 -6.456 -9.003 2.666 1.00 0.00 O ATOM 0 H TYR A 31 0.666 -7.862 -0.896 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.325 -6.288 -0.276 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.304 -8.783 -0.616 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.598 -8.997 0.974 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.958 -8.428 3.032 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.676 -8.552 -0.913 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.214 -8.680 4.033 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.927 -8.873 0.081 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.119 -9.091 1.950 1.00 0.00 H new ATOM 436 N THR A 32 0.190 -6.662 2.616 1.00 0.00 N ATOM 437 CA THR A 32 0.245 -6.094 3.958 1.00 0.00 C ATOM 438 C THR A 32 0.571 -4.589 3.957 1.00 0.00 C ATOM 439 O THR A 32 0.015 -3.837 4.754 1.00 0.00 O ATOM 440 CB THR A 32 1.265 -6.877 4.789 1.00 0.00 C ATOM 441 OG1 THR A 32 1.201 -8.271 4.526 1.00 0.00 O ATOM 442 CG2 THR A 32 1.007 -6.633 6.267 1.00 0.00 C ATOM 0 H THR A 32 0.916 -7.353 2.427 1.00 0.00 H new ATOM 0 HA THR A 32 -0.746 -6.184 4.404 1.00 0.00 H new ATOM 0 HB THR A 32 2.260 -6.527 4.513 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.867 -8.738 5.073 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.733 -7.190 6.860 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.103 -5.569 6.482 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.000 -6.965 6.520 1.00 0.00 H new ATOM 450 N CYS A 33 1.422 -4.112 3.045 1.00 0.00 N ATOM 451 CA CYS A 33 1.716 -2.695 2.849 1.00 0.00 C ATOM 452 C CYS A 33 0.431 -1.918 2.578 1.00 0.00 C ATOM 453 O CYS A 33 0.303 -0.815 3.095 1.00 0.00 O ATOM 454 CB CYS A 33 2.774 -2.544 1.745 1.00 0.00 C ATOM 455 SG CYS A 33 2.978 -1.022 0.795 1.00 0.00 S ATOM 0 H CYS A 33 1.938 -4.719 2.407 1.00 0.00 H new ATOM 0 HA CYS A 33 2.139 -2.263 3.756 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.739 -2.754 2.207 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.586 -3.339 1.023 1.00 0.00 H new ATOM 460 N CYS A 34 -0.566 -2.495 1.893 1.00 0.00 N ATOM 461 CA CYS A 34 -1.875 -1.865 1.713 1.00 0.00 C ATOM 462 C CYS A 34 -2.446 -1.388 3.053 1.00 0.00 C ATOM 463 O CYS A 34 -3.075 -0.341 3.133 1.00 0.00 O ATOM 464 CB CYS A 34 -2.853 -2.854 1.112 1.00 0.00 C ATOM 465 SG CYS A 34 -2.415 -3.526 -0.508 1.00 0.00 S ATOM 0 H CYS A 34 -0.485 -3.410 1.450 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.738 -1.012 1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.970 -3.685 1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.825 -2.368 1.030 1.00 0.00 H new ATOM 470 N SER A 35 -2.219 -2.167 4.108 1.00 0.00 N ATOM 471 CA SER A 35 -2.675 -1.903 5.456 1.00 0.00 C ATOM 472 C SER A 35 -1.761 -0.869 6.113 1.00 0.00 C ATOM 473 O SER A 35 -2.241 0.043 6.784 1.00 0.00 O ATOM 474 CB SER A 35 -2.660 -3.237 6.218 1.00 0.00 C ATOM 475 OG SER A 35 -3.536 -3.209 7.324 1.00 0.00 O ATOM 0 H SER A 35 -1.689 -3.035 4.036 1.00 0.00 H new ATOM 0 HA SER A 35 -3.685 -1.493 5.462 1.00 0.00 H new ATOM 0 HB2 SER A 35 -2.947 -4.045 5.545 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.647 -3.451 6.560 1.00 0.00 H new ATOM 0 HG SER A 35 -4.459 -3.121 7.008 1.00 0.00 H new ATOM 481 N SER A 36 -0.448 -0.994 5.928 1.00 0.00 N ATOM 482 CA SER A 36 0.569 -0.260 6.669 1.00 0.00 C ATOM 483 C SER A 36 1.080 0.993 5.923 1.00 0.00 C ATOM 484 O SER A 36 2.151 1.493 6.268 1.00 0.00 O ATOM 485 CB SER A 36 1.708 -1.234 7.021 1.00 0.00 C ATOM 486 OG SER A 36 1.246 -2.505 7.472 1.00 0.00 O ATOM 0 H SER A 36 -0.053 -1.630 5.235 1.00 0.00 H new ATOM 0 HA SER A 36 0.122 0.130 7.583 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.339 -1.375 6.144 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.332 -0.787 7.795 1.00 0.00 H new ATOM 0 HG SER A 36 0.864 -3.001 6.718 1.00 0.00 H new ATOM 492 N CYS A 37 0.391 1.473 4.881 1.00 0.00 N ATOM 493 CA CYS A 37 0.791 2.631 4.069 1.00 0.00 C ATOM 494 C CYS A 37 -0.390 3.491 3.595 1.00 0.00 C ATOM 495 O CYS A 37 -0.166 4.527 2.959 1.00 0.00 O ATOM 496 CB CYS A 37 1.564 2.128 2.839 1.00 0.00 C ATOM 497 SG CYS A 37 3.332 1.850 3.101 1.00 0.00 S ATOM 0 H CYS A 37 -0.486 1.055 4.570 1.00 0.00 H new ATOM 0 HA CYS A 37 1.407 3.266 4.706 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.112 1.195 2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.442 2.851 2.032 1.00 0.00 H new ATOM 502 N PHE A 38 -1.628 3.052 3.826 1.00 0.00 N ATOM 503 CA PHE A 38 -2.834 3.702 3.335 1.00 0.00 C ATOM 504 C PHE A 38 -3.868 3.660 4.446 1.00 0.00 C ATOM 505 O PHE A 38 -3.866 2.721 5.251 1.00 0.00 O ATOM 506 CB PHE A 38 -3.376 2.989 2.078 1.00 0.00 C ATOM 507 CG PHE A 38 -2.471 3.063 0.860 1.00 0.00 C ATOM 508 CD1 PHE A 38 -1.292 2.291 0.792 1.00 0.00 C ATOM 509 CD2 PHE A 38 -2.785 3.943 -0.193 1.00 0.00 C ATOM 510 CE1 PHE A 38 -0.372 2.504 -0.251 1.00 0.00 C ATOM 511 CE2 PHE A 38 -1.891 4.105 -1.267 1.00 0.00 C ATOM 512 CZ PHE A 38 -0.666 3.427 -1.267 1.00 0.00 C ATOM 0 H PHE A 38 -1.820 2.213 4.374 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.610 4.731 3.055 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.550 1.941 2.320 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.343 3.422 1.821 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -1.096 1.537 1.540 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.713 4.494 -0.176 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.560 1.958 -0.270 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.150 4.753 -2.092 1.00 0.00 H new ATOM 0 HZ PHE A 38 0.054 3.614 -2.050 1.00 0.00 H new ATOM 522 N ASP A 39 -4.792 4.623 4.454 1.00 0.00 N ATOM 523 CA ASP A 39 -5.998 4.503 5.266 1.00 0.00 C ATOM 524 C ASP A 39 -6.758 3.275 4.829 1.00 0.00 C ATOM 525 O ASP A 39 -6.654 2.841 3.688 1.00 0.00 O ATOM 526 CB ASP A 39 -6.982 5.665 5.124 1.00 0.00 C ATOM 527 CG ASP A 39 -6.433 6.969 5.673 1.00 0.00 C ATOM 528 OD1 ASP A 39 -6.368 7.065 6.924 1.00 0.00 O ATOM 529 OD2 ASP A 39 -6.101 7.878 4.889 1.00 0.00 O ATOM 0 H ASP A 39 -4.727 5.485 3.912 1.00 0.00 H new ATOM 0 HA ASP A 39 -5.646 4.472 6.297 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.233 5.796 4.072 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.907 5.418 5.644 1.00 0.00 H new ATOM 534 N VAL A 40 -7.653 2.833 5.693 1.00 0.00 N ATOM 535 CA VAL A 40 -8.623 1.778 5.490 1.00 0.00 C ATOM 536 C VAL A 40 -9.344 1.826 4.122 1.00 0.00 C ATOM 537 O VAL A 40 -9.681 0.783 3.551 1.00 0.00 O ATOM 538 CB VAL A 40 -9.573 1.855 6.700 1.00 0.00 C ATOM 539 CG1 VAL A 40 -10.236 3.238 6.891 1.00 0.00 C ATOM 540 CG2 VAL A 40 -10.664 0.808 6.581 1.00 0.00 C ATOM 0 H VAL A 40 -7.724 3.235 6.628 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.129 0.808 5.440 1.00 0.00 H new ATOM 0 HB VAL A 40 -8.946 1.673 7.573 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -10.890 3.211 7.763 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -9.465 3.994 7.039 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -10.822 3.486 6.006 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -11.328 0.874 7.443 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.236 0.980 5.669 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.214 -0.184 6.545 1.00 0.00 H new ATOM 550 N VAL A 41 -9.602 3.016 3.572 1.00 0.00 N ATOM 551 CA VAL A 41 -10.244 3.165 2.269 1.00 0.00 C ATOM 552 C VAL A 41 -9.284 2.691 1.168 1.00 0.00 C ATOM 553 O VAL A 41 -9.662 1.912 0.288 1.00 0.00 O ATOM 554 CB VAL A 41 -10.706 4.621 2.055 1.00 0.00 C ATOM 555 CG1 VAL A 41 -11.736 4.665 0.914 1.00 0.00 C ATOM 556 CG2 VAL A 41 -11.327 5.280 3.299 1.00 0.00 C ATOM 0 H VAL A 41 -9.370 3.902 4.021 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.138 2.542 2.226 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.806 5.187 1.816 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -12.065 5.693 0.760 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.281 4.289 -0.002 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.594 4.045 1.174 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -11.624 6.301 3.060 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.203 4.712 3.613 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.595 5.294 4.107 1.00 0.00 H new ATOM 566 N GLY A 42 -8.026 3.132 1.236 1.00 0.00 N ATOM 567 CA GLY A 42 -6.984 2.723 0.316 1.00 0.00 C ATOM 568 C GLY A 42 -6.544 1.292 0.581 1.00 0.00 C ATOM 569 O GLY A 42 -6.208 0.604 -0.379 1.00 0.00 O ATOM 0 H GLY A 42 -7.707 3.792 1.945 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.345 2.811 -0.709 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.129 3.392 0.411 1.00 0.00 H new ATOM 573 N GLU A 43 -6.583 0.827 1.835 1.00 0.00 N ATOM 574 CA GLU A 43 -6.248 -0.532 2.223 1.00 0.00 C ATOM 575 C GLU A 43 -7.079 -1.499 1.407 1.00 0.00 C ATOM 576 O GLU A 43 -6.490 -2.288 0.681 1.00 0.00 O ATOM 577 CB GLU A 43 -6.432 -0.806 3.725 1.00 0.00 C ATOM 578 CG GLU A 43 -6.100 -2.284 4.039 1.00 0.00 C ATOM 579 CD GLU A 43 -6.362 -2.706 5.483 1.00 0.00 C ATOM 580 OE1 GLU A 43 -7.302 -2.170 6.111 1.00 0.00 O ATOM 581 OE2 GLU A 43 -5.633 -3.600 5.972 1.00 0.00 O ATOM 0 H GLU A 43 -6.858 1.410 2.625 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.186 -0.672 2.022 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.784 -0.148 4.305 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.458 -0.585 4.020 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.685 -2.922 3.377 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.050 -2.463 3.808 1.00 0.00 H new ATOM 588 N GLN A 44 -8.411 -1.467 1.501 1.00 0.00 N ATOM 589 CA GLN A 44 -9.242 -2.445 0.838 1.00 0.00 C ATOM 590 C GLN A 44 -9.040 -2.339 -0.669 1.00 0.00 C ATOM 591 O GLN A 44 -8.989 -3.350 -1.372 1.00 0.00 O ATOM 592 CB GLN A 44 -10.700 -2.207 1.256 1.00 0.00 C ATOM 593 CG GLN A 44 -11.608 -3.246 0.602 1.00 0.00 C ATOM 594 CD GLN A 44 -13.089 -2.956 0.819 1.00 0.00 C ATOM 595 OE1 GLN A 44 -13.685 -3.270 1.843 1.00 0.00 O ATOM 596 NE2 GLN A 44 -13.728 -2.328 -0.154 1.00 0.00 N ATOM 0 H GLN A 44 -8.927 -0.768 2.034 1.00 0.00 H new ATOM 0 HA GLN A 44 -8.970 -3.460 1.128 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -10.790 -2.265 2.341 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -11.012 -1.204 0.963 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -11.402 -3.280 -0.468 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -11.373 -4.232 1.003 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -13.231 -2.067 -1.006 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -14.718 -2.104 -0.053 1.00 0.00 H new ATOM 605 N ALA A 45 -8.929 -1.114 -1.186 1.00 0.00 N ATOM 606 CA ALA A 45 -8.760 -0.917 -2.609 1.00 0.00 C ATOM 607 C ALA A 45 -7.422 -1.481 -3.107 1.00 0.00 C ATOM 608 O ALA A 45 -7.326 -1.945 -4.243 1.00 0.00 O ATOM 609 CB ALA A 45 -8.874 0.580 -2.921 1.00 0.00 C ATOM 0 H ALA A 45 -8.954 -0.255 -0.637 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.544 -1.462 -3.134 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.748 0.739 -3.992 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -9.855 0.942 -2.613 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -8.100 1.124 -2.380 1.00 0.00 H new ATOM 615 N CYS A 46 -6.391 -1.450 -2.270 1.00 0.00 N ATOM 616 CA CYS A 46 -5.077 -1.993 -2.542 1.00 0.00 C ATOM 617 C CYS A 46 -5.095 -3.504 -2.325 1.00 0.00 C ATOM 618 O CYS A 46 -4.743 -4.235 -3.240 1.00 0.00 O ATOM 619 CB CYS A 46 -4.072 -1.264 -1.653 1.00 0.00 C ATOM 620 SG CYS A 46 -2.377 -1.870 -1.690 1.00 0.00 S ATOM 0 H CYS A 46 -6.457 -1.026 -1.345 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.780 -1.837 -3.579 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.064 -0.212 -1.939 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.429 -1.312 -0.624 1.00 0.00 H new ATOM 625 N GLN A 47 -5.548 -4.006 -1.173 1.00 0.00 N ATOM 626 CA GLN A 47 -5.692 -5.428 -0.860 1.00 0.00 C ATOM 627 C GLN A 47 -6.571 -6.176 -1.872 1.00 0.00 C ATOM 628 O GLN A 47 -6.456 -7.398 -1.963 1.00 0.00 O ATOM 629 CB GLN A 47 -6.215 -5.632 0.583 1.00 0.00 C ATOM 630 CG GLN A 47 -5.148 -5.275 1.634 1.00 0.00 C ATOM 631 CD GLN A 47 -5.473 -5.613 3.095 1.00 0.00 C ATOM 632 OE1 GLN A 47 -6.636 -5.781 3.470 1.00 0.00 O ATOM 633 NE2 GLN A 47 -4.474 -5.670 3.975 1.00 0.00 N ATOM 0 H GLN A 47 -5.836 -3.406 -0.401 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.694 -5.861 -0.932 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.100 -5.015 0.739 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.522 -6.669 0.715 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.223 -5.785 1.365 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.952 -4.205 1.569 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.512 -5.531 3.665 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -4.671 -5.853 4.959 1.00 0.00 H new ATOM 642 N MET A 48 -7.432 -5.511 -2.652 1.00 0.00 N ATOM 643 CA MET A 48 -8.176 -6.148 -3.752 1.00 0.00 C ATOM 644 C MET A 48 -7.444 -6.084 -5.097 1.00 0.00 C ATOM 645 O MET A 48 -7.808 -6.771 -6.050 1.00 0.00 O ATOM 646 CB MET A 48 -9.601 -5.591 -3.816 1.00 0.00 C ATOM 647 CG MET A 48 -9.794 -4.209 -4.438 1.00 0.00 C ATOM 648 SD MET A 48 -9.817 -4.069 -6.250 1.00 0.00 S ATOM 649 CE MET A 48 -11.268 -5.079 -6.667 1.00 0.00 C ATOM 0 H MET A 48 -7.634 -4.517 -2.541 1.00 0.00 H new ATOM 0 HA MET A 48 -8.242 -7.214 -3.533 1.00 0.00 H new ATOM 0 HB2 MET A 48 -10.213 -6.299 -4.374 1.00 0.00 H new ATOM 0 HB3 MET A 48 -9.995 -5.560 -2.800 1.00 0.00 H new ATOM 0 HG2 MET A 48 -10.734 -3.805 -4.062 1.00 0.00 H new ATOM 0 HG3 MET A 48 -8.998 -3.564 -4.066 1.00 0.00 H new ATOM 0 HE1 MET A 48 -11.568 -4.878 -7.695 1.00 0.00 H new ATOM 0 HE2 MET A 48 -11.019 -6.135 -6.562 1.00 0.00 H new ATOM 0 HE3 MET A 48 -12.089 -4.831 -5.994 1.00 0.00 H new ATOM 659 N SER A 49 -6.384 -5.290 -5.160 1.00 0.00 N ATOM 660 CA SER A 49 -5.526 -5.040 -6.312 1.00 0.00 C ATOM 661 C SER A 49 -4.100 -5.611 -6.124 1.00 0.00 C ATOM 662 O SER A 49 -3.261 -5.439 -7.015 1.00 0.00 O ATOM 663 CB SER A 49 -5.507 -3.516 -6.543 1.00 0.00 C ATOM 664 OG SER A 49 -4.993 -3.145 -7.814 1.00 0.00 O ATOM 0 H SER A 49 -6.077 -4.762 -4.343 1.00 0.00 H new ATOM 0 HA SER A 49 -5.923 -5.555 -7.187 1.00 0.00 H new ATOM 0 HB2 SER A 49 -6.521 -3.128 -6.442 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.906 -3.045 -5.765 1.00 0.00 H new ATOM 0 HG SER A 49 -4.243 -3.731 -8.048 1.00 0.00 H new ATOM 670 N ALA A 50 -3.790 -6.245 -4.988 1.00 0.00 N ATOM 671 CA ALA A 50 -2.441 -6.590 -4.558 1.00 0.00 C ATOM 672 C ALA A 50 -2.165 -8.066 -4.819 1.00 0.00 C ATOM 673 O ALA A 50 -2.702 -8.923 -4.116 1.00 0.00 O ATOM 674 CB ALA A 50 -2.257 -6.244 -3.071 1.00 0.00 C ATOM 0 H ALA A 50 -4.503 -6.541 -4.321 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.722 -6.007 -5.134 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.246 -6.505 -2.759 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.418 -5.176 -2.923 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.977 -6.805 -2.475 1.00 0.00 H new ATOM 680 N GLN A 51 -1.321 -8.359 -5.812 1.00 0.00 N ATOM 681 CA GLN A 51 -1.037 -9.707 -6.282 1.00 0.00 C ATOM 682 C GLN A 51 0.478 -9.878 -6.388 1.00 0.00 C ATOM 683 O GLN A 51 1.087 -9.493 -7.388 1.00 0.00 O ATOM 684 CB GLN A 51 -1.749 -9.977 -7.615 1.00 0.00 C ATOM 685 CG GLN A 51 -3.282 -9.945 -7.503 1.00 0.00 C ATOM 686 CD GLN A 51 -3.948 -10.359 -8.815 1.00 0.00 C ATOM 687 OE1 GLN A 51 -3.990 -11.539 -9.162 1.00 0.00 O ATOM 688 NE2 GLN A 51 -4.468 -9.414 -9.582 1.00 0.00 N ATOM 0 H GLN A 51 -0.805 -7.642 -6.322 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.420 -10.442 -5.574 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.430 -9.235 -8.346 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -1.440 -10.951 -7.993 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -3.604 -10.613 -6.704 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -3.607 -8.941 -7.230 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -4.429 -8.438 -9.287 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -4.908 -9.661 -10.468 1.00 0.00 H new