USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 344 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 41 GLN : amide:sc= -3.06 K(o=-13,f=-20) USER MOD Set 1.2: A 51 GLN : amide:sc= -9.82! C(o=-13!,f=-17!) USER MOD Single : A 3 ASN : amide:sc= -2.22! C(o=-2.2!,f=-2.8!) USER MOD Single : A 4 GLN : amide:sc= -4.96! C(o=-5!,f=-7.2!) USER MOD Single : A 5 HIS : no HE2:sc= -10.3! C(o=-10!,f=-11!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= -2.22! USER MOD Single : A 44 HIS :FLIP no HD1:sc= -3.13! C(o=-7.4!,f=-3.1!) USER MOD Single : A 45 SER OG : rot 180:sc=3.78e-06 USER MOD Single : A 48 SER OG : rot -26:sc= 0.00129 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.499 F(o=-1.2,f=-0.5) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -1.51 K(o=-1.5,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 10.853 3.676 -1.594 1.00 0.00 N ATOM 24 CA VAL A 2 11.463 5.000 -1.287 1.00 0.00 C ATOM 25 C VAL A 2 10.352 5.997 -0.981 1.00 0.00 C ATOM 26 O VAL A 2 9.208 5.633 -0.808 1.00 0.00 O ATOM 27 CB VAL A 2 12.268 5.502 -2.487 1.00 0.00 C ATOM 28 CG1 VAL A 2 13.503 4.626 -2.675 1.00 0.00 C ATOM 29 CG2 VAL A 2 11.401 5.445 -3.747 1.00 0.00 C ATOM 0 HA VAL A 2 12.128 4.898 -0.429 1.00 0.00 H new ATOM 0 HB VAL A 2 12.578 6.532 -2.309 1.00 0.00 H new ATOM 0 HG11 VAL A 2 14.076 4.984 -3.530 1.00 0.00 H new ATOM 0 HG12 VAL A 2 14.121 4.672 -1.779 1.00 0.00 H new ATOM 0 HG13 VAL A 2 13.195 3.595 -2.851 1.00 0.00 H new ATOM 0 HG21 VAL A 2 11.976 5.803 -4.601 1.00 0.00 H new ATOM 0 HG22 VAL A 2 11.087 4.417 -3.926 1.00 0.00 H new ATOM 0 HG23 VAL A 2 10.522 6.075 -3.612 1.00 0.00 H new ATOM 39 N ASN A 3 10.679 7.254 -0.918 1.00 0.00 N ATOM 40 CA ASN A 3 9.635 8.271 -0.633 1.00 0.00 C ATOM 41 C ASN A 3 9.018 8.735 -1.932 1.00 0.00 C ATOM 42 O ASN A 3 9.523 9.626 -2.587 1.00 0.00 O ATOM 43 CB ASN A 3 10.243 9.480 0.065 1.00 0.00 C ATOM 44 CG ASN A 3 11.433 9.993 -0.740 1.00 0.00 C ATOM 45 OD1 ASN A 3 12.534 9.493 -0.613 1.00 0.00 O ATOM 46 ND2 ASN A 3 11.251 10.978 -1.574 1.00 0.00 N ATOM 0 H ASN A 3 11.621 7.621 -1.051 1.00 0.00 H new ATOM 0 HA ASN A 3 8.881 7.819 0.011 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.495 10.266 0.169 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.562 9.209 1.071 1.00 0.00 H new ATOM 0 HD21 ASN A 3 12.034 11.332 -2.123 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.326 11.394 -1.677 1.00 0.00 H new ATOM 53 N GLN A 4 7.925 8.162 -2.318 1.00 0.00 N ATOM 54 CA GLN A 4 7.304 8.619 -3.571 1.00 0.00 C ATOM 55 C GLN A 4 5.795 8.773 -3.379 1.00 0.00 C ATOM 56 O GLN A 4 5.245 8.438 -2.340 1.00 0.00 O ATOM 57 CB GLN A 4 7.595 7.618 -4.692 1.00 0.00 C ATOM 58 CG GLN A 4 6.691 6.392 -4.539 1.00 0.00 C ATOM 59 CD GLN A 4 7.052 5.646 -3.254 1.00 0.00 C ATOM 60 OE1 GLN A 4 8.211 5.529 -2.912 1.00 0.00 O ATOM 61 NE2 GLN A 4 6.101 5.134 -2.522 1.00 0.00 N ATOM 0 H GLN A 4 7.442 7.409 -1.828 1.00 0.00 H new ATOM 0 HA GLN A 4 7.724 9.587 -3.845 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.428 8.086 -5.662 1.00 0.00 H new ATOM 0 HB3 GLN A 4 8.642 7.316 -4.660 1.00 0.00 H new ATOM 0 HG2 GLN A 4 5.646 6.700 -4.512 1.00 0.00 H new ATOM 0 HG3 GLN A 4 6.807 5.733 -5.399 1.00 0.00 H new ATOM 0 HE21 GLN A 4 5.127 5.232 -2.809 1.00 0.00 H new ATOM 0 HE22 GLN A 4 6.331 4.635 -1.662 1.00 0.00 H new ATOM 70 N HIS A 5 5.128 9.286 -4.380 1.00 0.00 N ATOM 71 CA HIS A 5 3.656 9.481 -4.292 1.00 0.00 C ATOM 72 C HIS A 5 2.964 8.224 -4.824 1.00 0.00 C ATOM 73 O HIS A 5 2.957 7.967 -6.011 1.00 0.00 O ATOM 74 CB HIS A 5 3.260 10.679 -5.160 1.00 0.00 C ATOM 75 CG HIS A 5 3.604 11.958 -4.444 1.00 0.00 C ATOM 76 ND1 HIS A 5 2.630 12.772 -3.904 1.00 0.00 N ATOM 77 CD2 HIS A 5 4.814 12.549 -4.203 1.00 0.00 C ATOM 78 CE1 HIS A 5 3.269 13.820 -3.361 1.00 0.00 C ATOM 79 NE2 HIS A 5 4.604 13.726 -3.520 1.00 0.00 N ATOM 0 H HIS A 5 5.547 9.580 -5.262 1.00 0.00 H new ATOM 0 HA HIS A 5 3.360 9.662 -3.259 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.780 10.635 -6.117 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.192 10.647 -5.376 1.00 0.00 H new ATOM 0 HD1 HIS A 5 1.623 12.610 -3.915 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.776 12.157 -4.500 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.774 14.638 -2.858 1.00 0.00 H new ATOM 87 N LEU A 6 2.396 7.431 -3.960 1.00 0.00 N ATOM 88 CA LEU A 6 1.726 6.187 -4.427 1.00 0.00 C ATOM 89 C LEU A 6 0.209 6.290 -4.255 1.00 0.00 C ATOM 90 O LEU A 6 -0.294 6.583 -3.189 1.00 0.00 O ATOM 91 CB LEU A 6 2.254 5.005 -3.619 1.00 0.00 C ATOM 92 CG LEU A 6 2.883 3.994 -4.566 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.891 4.704 -5.468 1.00 0.00 C ATOM 94 CD2 LEU A 6 3.595 2.920 -3.751 1.00 0.00 C ATOM 0 H LEU A 6 2.367 7.590 -2.953 1.00 0.00 H new ATOM 0 HA LEU A 6 1.942 6.044 -5.486 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.990 5.346 -2.891 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.443 4.541 -3.058 1.00 0.00 H new ATOM 0 HG LEU A 6 2.109 3.533 -5.180 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.343 3.982 -6.148 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.382 5.476 -6.045 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.668 5.162 -4.856 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.048 2.192 -4.425 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.371 3.381 -3.140 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.876 2.417 -3.104 1.00 0.00 H new ATOM 106 N CYS A 7 -0.521 6.029 -5.304 1.00 0.00 N ATOM 107 CA CYS A 7 -2.006 6.083 -5.215 1.00 0.00 C ATOM 108 C CYS A 7 -2.544 4.666 -5.367 1.00 0.00 C ATOM 109 O CYS A 7 -1.813 3.766 -5.720 1.00 0.00 O ATOM 110 CB CYS A 7 -2.567 6.960 -6.338 1.00 0.00 C ATOM 111 SG CYS A 7 -1.821 8.605 -6.263 1.00 0.00 S ATOM 0 H CYS A 7 -0.151 5.780 -6.221 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.305 6.506 -4.256 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.363 6.502 -7.306 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.650 7.038 -6.244 1.00 0.00 H new ATOM 116 N GLY A 8 -3.811 4.466 -5.100 1.00 0.00 N ATOM 117 CA GLY A 8 -4.417 3.104 -5.219 1.00 0.00 C ATOM 118 C GLY A 8 -3.712 2.291 -6.306 1.00 0.00 C ATOM 119 O GLY A 8 -3.394 1.135 -6.117 1.00 0.00 O ATOM 0 H GLY A 8 -4.458 5.196 -4.802 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.344 2.584 -4.264 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.478 3.192 -5.454 1.00 0.00 H new ATOM 123 N SER A 9 -3.460 2.883 -7.441 1.00 0.00 N ATOM 124 CA SER A 9 -2.775 2.133 -8.531 1.00 0.00 C ATOM 125 C SER A 9 -1.385 1.691 -8.071 1.00 0.00 C ATOM 126 O SER A 9 -1.138 0.519 -7.869 1.00 0.00 O ATOM 127 CB SER A 9 -2.648 3.027 -9.765 1.00 0.00 C ATOM 128 OG SER A 9 -3.936 3.239 -10.327 1.00 0.00 O ATOM 0 H SER A 9 -3.698 3.850 -7.660 1.00 0.00 H new ATOM 0 HA SER A 9 -3.363 1.250 -8.780 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.196 3.981 -9.492 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.991 2.561 -10.499 1.00 0.00 H new ATOM 0 HG SER A 9 -3.858 3.813 -11.117 1.00 0.00 H new ATOM 134 N ASP A 10 -0.473 2.607 -7.899 1.00 0.00 N ATOM 135 CA ASP A 10 0.882 2.207 -7.448 1.00 0.00 C ATOM 136 C ASP A 10 0.773 1.680 -6.024 1.00 0.00 C ATOM 137 O ASP A 10 1.682 1.060 -5.506 1.00 0.00 O ATOM 138 CB ASP A 10 1.829 3.406 -7.497 1.00 0.00 C ATOM 139 CG ASP A 10 2.293 3.629 -8.938 1.00 0.00 C ATOM 140 OD1 ASP A 10 2.610 2.651 -9.595 1.00 0.00 O ATOM 141 OD2 ASP A 10 2.323 4.774 -9.360 1.00 0.00 O ATOM 0 H ASP A 10 -0.609 3.607 -8.051 1.00 0.00 H new ATOM 0 HA ASP A 10 1.282 1.433 -8.103 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.325 4.297 -7.124 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.688 3.231 -6.850 1.00 0.00 H new ATOM 146 N LEU A 11 -0.348 1.899 -5.392 1.00 0.00 N ATOM 147 CA LEU A 11 -0.526 1.382 -4.018 1.00 0.00 C ATOM 148 C LEU A 11 -0.593 -0.130 -4.073 1.00 0.00 C ATOM 149 O LEU A 11 0.099 -0.813 -3.352 1.00 0.00 O ATOM 150 CB LEU A 11 -1.826 1.900 -3.411 1.00 0.00 C ATOM 151 CG LEU A 11 -1.526 2.614 -2.099 1.00 0.00 C ATOM 152 CD1 LEU A 11 -1.592 4.119 -2.304 1.00 0.00 C ATOM 153 CD2 LEU A 11 -2.566 2.206 -1.063 1.00 0.00 C ATOM 0 H LEU A 11 -1.143 2.413 -5.772 1.00 0.00 H new ATOM 0 HA LEU A 11 0.312 1.716 -3.406 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.317 2.583 -4.105 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.514 1.072 -3.238 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.528 2.340 -1.757 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.377 4.624 -1.362 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.857 4.417 -3.052 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.590 4.396 -2.645 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.359 2.713 -0.120 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.559 2.486 -1.415 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.525 1.127 -0.912 1.00 0.00 H new ATOM 165 N VAL A 12 -1.425 -0.663 -4.930 1.00 0.00 N ATOM 166 CA VAL A 12 -1.525 -2.139 -5.012 1.00 0.00 C ATOM 167 C VAL A 12 -0.204 -2.676 -5.504 1.00 0.00 C ATOM 168 O VAL A 12 0.207 -3.742 -5.137 1.00 0.00 O ATOM 169 CB VAL A 12 -2.633 -2.550 -5.980 1.00 0.00 C ATOM 170 CG1 VAL A 12 -3.983 -2.409 -5.294 1.00 0.00 C ATOM 171 CG2 VAL A 12 -2.585 -1.664 -7.226 1.00 0.00 C ATOM 0 H VAL A 12 -2.030 -0.143 -5.566 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.762 -2.543 -4.028 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.488 -3.588 -6.278 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.774 -2.702 -5.984 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.013 -3.051 -4.414 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.131 -1.372 -4.992 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.377 -1.960 -7.914 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.726 -0.622 -6.937 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.618 -1.777 -7.716 1.00 0.00 H new ATOM 181 N GLU A 13 0.472 -1.927 -6.316 1.00 0.00 N ATOM 182 CA GLU A 13 1.796 -2.380 -6.812 1.00 0.00 C ATOM 183 C GLU A 13 2.750 -2.387 -5.626 1.00 0.00 C ATOM 184 O GLU A 13 3.307 -3.403 -5.263 1.00 0.00 O ATOM 185 CB GLU A 13 2.295 -1.393 -7.855 1.00 0.00 C ATOM 186 CG GLU A 13 1.792 -1.809 -9.233 1.00 0.00 C ATOM 187 CD GLU A 13 2.968 -2.280 -10.087 1.00 0.00 C ATOM 188 OE1 GLU A 13 3.885 -2.860 -9.531 1.00 0.00 O ATOM 189 OE2 GLU A 13 2.934 -2.054 -11.286 1.00 0.00 O ATOM 0 H GLU A 13 0.166 -1.017 -6.661 1.00 0.00 H new ATOM 0 HA GLU A 13 1.730 -3.372 -7.258 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.945 -0.389 -7.617 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.385 -1.361 -7.849 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.056 -2.608 -9.137 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.291 -0.971 -9.717 1.00 0.00 H new ATOM 196 N ALA A 14 2.915 -1.255 -5.000 1.00 0.00 N ATOM 197 CA ALA A 14 3.808 -1.195 -3.814 1.00 0.00 C ATOM 198 C ALA A 14 3.345 -2.259 -2.837 1.00 0.00 C ATOM 199 O ALA A 14 4.109 -3.092 -2.392 1.00 0.00 O ATOM 200 CB ALA A 14 3.709 0.179 -3.148 1.00 0.00 C ATOM 0 H ALA A 14 2.471 -0.374 -5.258 1.00 0.00 H new ATOM 0 HA ALA A 14 4.843 -1.361 -4.114 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.368 0.211 -2.280 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.007 0.950 -3.858 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.681 0.356 -2.830 1.00 0.00 H new ATOM 206 N LEU A 15 2.083 -2.246 -2.527 1.00 0.00 N ATOM 207 CA LEU A 15 1.533 -3.264 -1.604 1.00 0.00 C ATOM 208 C LEU A 15 1.784 -4.636 -2.208 1.00 0.00 C ATOM 209 O LEU A 15 2.233 -5.551 -1.557 1.00 0.00 O ATOM 210 CB LEU A 15 0.040 -3.030 -1.462 1.00 0.00 C ATOM 211 CG LEU A 15 -0.215 -2.241 -0.183 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.481 -1.422 -0.340 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.394 -3.211 0.979 1.00 0.00 C ATOM 0 H LEU A 15 1.406 -1.568 -2.877 1.00 0.00 H new ATOM 0 HA LEU A 15 2.005 -3.200 -0.624 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.340 -2.483 -2.325 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.490 -3.982 -1.430 1.00 0.00 H new ATOM 0 HG LEU A 15 0.630 -1.580 0.011 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.665 -0.857 0.574 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.367 -0.732 -1.176 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.323 -2.087 -0.531 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.577 -2.651 1.896 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.242 -3.866 0.779 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.509 -3.811 1.094 1.00 0.00 H new ATOM 225 N TYR A 16 1.527 -4.752 -3.473 1.00 0.00 N ATOM 226 CA TYR A 16 1.768 -6.032 -4.187 1.00 0.00 C ATOM 227 C TYR A 16 3.231 -6.407 -3.980 1.00 0.00 C ATOM 228 O TYR A 16 3.630 -7.548 -4.097 1.00 0.00 O ATOM 229 CB TYR A 16 1.475 -5.798 -5.671 1.00 0.00 C ATOM 230 CG TYR A 16 2.166 -6.815 -6.527 1.00 0.00 C ATOM 231 CD1 TYR A 16 1.676 -8.121 -6.597 1.00 0.00 C ATOM 232 CD2 TYR A 16 3.292 -6.442 -7.264 1.00 0.00 C ATOM 233 CE1 TYR A 16 2.318 -9.063 -7.409 1.00 0.00 C ATOM 234 CE2 TYR A 16 3.938 -7.379 -8.076 1.00 0.00 C ATOM 235 CZ TYR A 16 3.453 -8.692 -8.151 1.00 0.00 C ATOM 236 OH TYR A 16 4.088 -9.620 -8.951 1.00 0.00 O ATOM 0 H TYR A 16 1.153 -4.002 -4.055 1.00 0.00 H new ATOM 0 HA TYR A 16 1.133 -6.837 -3.817 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.400 -5.844 -5.844 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.801 -4.798 -5.955 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.804 -8.403 -6.026 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.664 -5.430 -7.207 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.942 -10.074 -7.466 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.810 -7.091 -8.645 1.00 0.00 H new ATOM 0 HH TYR A 16 4.854 -9.200 -9.395 1.00 0.00 H new ATOM 246 N LEU A 17 4.022 -5.426 -3.666 1.00 0.00 N ATOM 247 CA LEU A 17 5.465 -5.645 -3.432 1.00 0.00 C ATOM 248 C LEU A 17 5.700 -5.941 -1.955 1.00 0.00 C ATOM 249 O LEU A 17 6.079 -7.029 -1.570 1.00 0.00 O ATOM 250 CB LEU A 17 6.185 -4.353 -3.802 1.00 0.00 C ATOM 251 CG LEU A 17 7.047 -4.558 -5.047 1.00 0.00 C ATOM 252 CD1 LEU A 17 6.315 -5.443 -6.062 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.335 -3.199 -5.683 1.00 0.00 C ATOM 0 H LEU A 17 3.718 -4.458 -3.560 1.00 0.00 H new ATOM 0 HA LEU A 17 5.831 -6.483 -4.026 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.456 -3.563 -3.983 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.809 -4.027 -2.970 1.00 0.00 H new ATOM 0 HG LEU A 17 7.979 -5.045 -4.759 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.941 -5.580 -6.944 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.103 -6.413 -5.613 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.379 -4.966 -6.353 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.950 -3.337 -6.572 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.396 -2.721 -5.962 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.865 -2.568 -4.969 1.00 0.00 H new ATOM 265 N VAL A 18 5.474 -4.963 -1.136 1.00 0.00 N ATOM 266 CA VAL A 18 5.677 -5.138 0.336 1.00 0.00 C ATOM 267 C VAL A 18 5.046 -6.447 0.774 1.00 0.00 C ATOM 268 O VAL A 18 5.478 -7.078 1.720 1.00 0.00 O ATOM 269 CB VAL A 18 5.022 -3.997 1.131 1.00 0.00 C ATOM 270 CG1 VAL A 18 6.103 -3.108 1.721 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.128 -3.155 0.227 1.00 0.00 C ATOM 0 H VAL A 18 5.154 -4.037 -1.418 1.00 0.00 H new ATOM 0 HA VAL A 18 6.749 -5.134 0.531 1.00 0.00 H new ATOM 0 HB VAL A 18 4.415 -4.432 1.925 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.640 -2.298 2.285 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.736 -3.697 2.385 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.709 -2.690 0.917 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.674 -2.353 0.809 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.725 -2.726 -0.578 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.345 -3.783 -0.197 1.00 0.00 H new ATOM 281 N CYS A 19 4.023 -6.860 0.095 1.00 0.00 N ATOM 282 CA CYS A 19 3.358 -8.130 0.473 1.00 0.00 C ATOM 283 C CYS A 19 4.052 -9.280 -0.242 1.00 0.00 C ATOM 284 O CYS A 19 4.783 -10.052 0.347 1.00 0.00 O ATOM 285 CB CYS A 19 1.883 -8.082 0.065 1.00 0.00 C ATOM 286 SG CYS A 19 0.854 -8.202 1.538 1.00 0.00 S ATOM 0 H CYS A 19 3.617 -6.375 -0.705 1.00 0.00 H new ATOM 0 HA CYS A 19 3.422 -8.274 1.552 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.671 -7.154 -0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.656 -8.900 -0.619 1.00 0.00 H new ATOM 291 N GLY A 20 3.833 -9.385 -1.515 1.00 0.00 N ATOM 292 CA GLY A 20 4.479 -10.469 -2.310 1.00 0.00 C ATOM 293 C GLY A 20 3.904 -11.842 -1.936 1.00 0.00 C ATOM 294 O GLY A 20 4.291 -12.847 -2.499 1.00 0.00 O ATOM 0 H GLY A 20 3.228 -8.762 -2.050 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.327 -10.285 -3.374 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.555 -10.461 -2.135 1.00 0.00 H new ATOM 298 N GLU A 21 2.985 -11.901 -1.002 1.00 0.00 N ATOM 299 CA GLU A 21 2.397 -13.220 -0.611 1.00 0.00 C ATOM 300 C GLU A 21 1.766 -13.123 0.780 1.00 0.00 C ATOM 301 O GLU A 21 0.945 -13.937 1.155 1.00 0.00 O ATOM 302 CB GLU A 21 3.491 -14.292 -0.586 1.00 0.00 C ATOM 303 CG GLU A 21 3.377 -15.164 -1.837 1.00 0.00 C ATOM 304 CD GLU A 21 3.145 -16.618 -1.427 1.00 0.00 C ATOM 305 OE1 GLU A 21 2.039 -16.929 -1.014 1.00 0.00 O ATOM 306 OE2 GLU A 21 4.077 -17.399 -1.530 1.00 0.00 O ATOM 0 H GLU A 21 2.618 -11.095 -0.495 1.00 0.00 H new ATOM 0 HA GLU A 21 1.633 -13.489 -1.341 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.474 -13.823 -0.545 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.393 -14.906 0.309 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.555 -14.816 -2.462 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.286 -15.084 -2.433 1.00 0.00 H new ATOM 313 N ARG A 22 2.138 -12.139 1.549 1.00 0.00 N ATOM 314 CA ARG A 22 1.556 -12.000 2.915 1.00 0.00 C ATOM 315 C ARG A 22 0.032 -11.962 2.815 1.00 0.00 C ATOM 316 O ARG A 22 -0.670 -12.176 3.784 1.00 0.00 O ATOM 317 CB ARG A 22 2.054 -10.703 3.558 1.00 0.00 C ATOM 318 CG ARG A 22 3.317 -10.988 4.374 1.00 0.00 C ATOM 319 CD ARG A 22 4.446 -11.421 3.436 1.00 0.00 C ATOM 320 NE ARG A 22 5.728 -11.478 4.194 1.00 0.00 N ATOM 321 CZ ARG A 22 6.860 -11.562 3.552 1.00 0.00 C ATOM 322 NH1 ARG A 22 6.882 -11.966 2.312 1.00 0.00 N ATOM 323 NH2 ARG A 22 7.975 -11.238 4.151 1.00 0.00 N ATOM 0 H ARG A 22 2.819 -11.425 1.292 1.00 0.00 H new ATOM 0 HA ARG A 22 1.863 -12.848 3.527 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.266 -9.961 2.788 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.280 -10.283 4.201 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.613 -10.098 4.929 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.120 -11.770 5.108 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.222 -12.397 3.006 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.533 -10.720 2.606 1.00 0.00 H new ATOM 0 HE ARG A 22 5.720 -11.451 5.214 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.012 -12.217 1.842 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.769 -12.031 1.812 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.960 -10.920 5.120 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.861 -11.303 3.650 1.00 0.00 H new ATOM 337 N GLY A 23 -0.485 -11.684 1.653 1.00 0.00 N ATOM 338 CA GLY A 23 -1.965 -11.623 1.491 1.00 0.00 C ATOM 339 C GLY A 23 -2.439 -10.204 1.797 1.00 0.00 C ATOM 340 O GLY A 23 -3.099 -9.959 2.789 1.00 0.00 O ATOM 0 H GLY A 23 0.052 -11.496 0.807 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.245 -11.903 0.475 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.447 -12.334 2.162 1.00 0.00 H new ATOM 344 N PHE A 24 -2.101 -9.266 0.960 1.00 0.00 N ATOM 345 CA PHE A 24 -2.524 -7.862 1.208 1.00 0.00 C ATOM 346 C PHE A 24 -4.026 -7.720 0.955 1.00 0.00 C ATOM 347 O PHE A 24 -4.697 -8.650 0.553 1.00 0.00 O ATOM 348 CB PHE A 24 -1.748 -6.917 0.269 1.00 0.00 C ATOM 349 CG PHE A 24 -2.622 -6.500 -0.896 1.00 0.00 C ATOM 350 CD1 PHE A 24 -2.878 -7.393 -1.946 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.194 -5.223 -0.907 1.00 0.00 C ATOM 352 CE1 PHE A 24 -3.703 -7.002 -3.007 1.00 0.00 C ATOM 353 CE2 PHE A 24 -4.016 -4.831 -1.969 1.00 0.00 C ATOM 354 CZ PHE A 24 -4.272 -5.721 -3.019 1.00 0.00 C ATOM 0 H PHE A 24 -1.550 -9.411 0.114 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.310 -7.600 2.244 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.419 -6.036 0.820 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -0.852 -7.415 -0.100 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.440 -8.380 -1.936 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.001 -4.539 -0.094 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -3.901 -7.688 -3.817 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.452 -3.843 -1.979 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.908 -5.420 -3.838 1.00 0.00 H new ATOM 364 N PHE A 25 -4.541 -6.543 1.159 1.00 0.00 N ATOM 365 CA PHE A 25 -5.981 -6.306 0.906 1.00 0.00 C ATOM 366 C PHE A 25 -6.236 -4.806 0.803 1.00 0.00 C ATOM 367 O PHE A 25 -5.333 -3.996 0.877 1.00 0.00 O ATOM 368 CB PHE A 25 -6.807 -6.866 2.057 1.00 0.00 C ATOM 369 CG PHE A 25 -6.365 -6.213 3.341 1.00 0.00 C ATOM 370 CD1 PHE A 25 -6.662 -4.864 3.584 1.00 0.00 C ATOM 371 CD2 PHE A 25 -5.649 -6.952 4.288 1.00 0.00 C ATOM 372 CE1 PHE A 25 -6.242 -4.257 4.774 1.00 0.00 C ATOM 373 CE2 PHE A 25 -5.228 -6.347 5.479 1.00 0.00 C ATOM 374 CZ PHE A 25 -5.525 -4.999 5.723 1.00 0.00 C ATOM 0 H PHE A 25 -4.021 -5.731 1.492 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.265 -6.799 -0.023 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.867 -6.680 1.885 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.680 -7.947 2.121 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -7.215 -4.293 2.853 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.420 -7.991 4.101 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -6.470 -3.218 4.961 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.675 -6.919 6.209 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.202 -4.532 6.642 1.00 0.00 H new ATOM 384 N TYR A 26 -7.471 -4.443 0.673 1.00 0.00 N ATOM 385 CA TYR A 26 -7.842 -3.010 0.607 1.00 0.00 C ATOM 386 C TYR A 26 -9.003 -2.827 1.590 1.00 0.00 C ATOM 387 O TYR A 26 -10.087 -3.329 1.372 1.00 0.00 O ATOM 388 CB TYR A 26 -8.303 -2.671 -0.814 1.00 0.00 C ATOM 389 CG TYR A 26 -7.609 -1.423 -1.327 1.00 0.00 C ATOM 390 CD1 TYR A 26 -6.258 -1.180 -1.033 1.00 0.00 C ATOM 391 CD2 TYR A 26 -8.327 -0.510 -2.116 1.00 0.00 C ATOM 392 CE1 TYR A 26 -5.633 -0.023 -1.527 1.00 0.00 C ATOM 393 CE2 TYR A 26 -7.699 0.641 -2.609 1.00 0.00 C ATOM 394 CZ TYR A 26 -6.353 0.885 -2.313 1.00 0.00 C ATOM 395 OH TYR A 26 -5.733 2.019 -2.799 1.00 0.00 O ATOM 0 H TYR A 26 -8.256 -5.090 0.608 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.004 -2.360 0.858 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -8.091 -3.509 -1.479 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.383 -2.521 -0.824 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.701 -1.881 -0.429 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -9.366 -0.696 -2.343 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.594 0.167 -1.300 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.253 1.340 -3.217 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.373 2.541 -3.326 1.00 0.00 H new ATOM 518 N ARG A 36 -8.174 6.194 2.362 1.00 0.00 N ATOM 519 CA ARG A 36 -7.334 7.404 2.204 1.00 0.00 C ATOM 520 C ARG A 36 -6.119 7.374 3.126 1.00 0.00 C ATOM 521 O ARG A 36 -5.115 7.984 2.823 1.00 0.00 O ATOM 522 CB ARG A 36 -8.163 8.653 2.475 1.00 0.00 C ATOM 523 CG ARG A 36 -9.084 8.431 3.677 1.00 0.00 C ATOM 524 CD ARG A 36 -8.328 8.755 4.968 1.00 0.00 C ATOM 525 NE ARG A 36 -8.873 10.007 5.563 1.00 0.00 N ATOM 526 CZ ARG A 36 -8.267 10.566 6.574 1.00 0.00 C ATOM 527 NH1 ARG A 36 -7.896 9.842 7.594 1.00 0.00 N ATOM 528 NH2 ARG A 36 -8.031 11.850 6.565 1.00 0.00 N ATOM 0 HA ARG A 36 -6.970 7.423 1.177 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.504 9.500 2.665 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.756 8.902 1.595 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -9.968 9.063 3.593 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.431 7.398 3.696 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -8.425 7.931 5.675 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.265 8.872 4.759 1.00 0.00 H new ATOM 0 HE ARG A 36 -9.720 10.427 5.180 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.080 8.839 7.601 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.422 10.279 8.384 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.320 12.416 5.767 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.557 12.287 7.356 1.00 0.00 H new ATOM 542 N GLY A 37 -6.157 6.668 4.217 1.00 0.00 N ATOM 543 CA GLY A 37 -4.943 6.618 5.081 1.00 0.00 C ATOM 544 C GLY A 37 -3.769 6.353 4.148 1.00 0.00 C ATOM 545 O GLY A 37 -2.735 6.985 4.210 1.00 0.00 O ATOM 0 H GLY A 37 -6.959 6.131 4.547 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.809 7.557 5.619 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.030 5.831 5.830 1.00 0.00 H new ATOM 549 N ILE A 38 -3.972 5.436 3.245 1.00 0.00 N ATOM 550 CA ILE A 38 -2.942 5.114 2.236 1.00 0.00 C ATOM 551 C ILE A 38 -3.215 5.936 0.978 1.00 0.00 C ATOM 552 O ILE A 38 -2.383 6.671 0.487 1.00 0.00 O ATOM 553 CB ILE A 38 -3.033 3.640 1.854 1.00 0.00 C ATOM 554 CG1 ILE A 38 -3.597 2.795 3.001 1.00 0.00 C ATOM 555 CG2 ILE A 38 -1.647 3.144 1.497 1.00 0.00 C ATOM 556 CD1 ILE A 38 -4.770 1.975 2.473 1.00 0.00 C ATOM 0 H ILE A 38 -4.829 4.888 3.167 1.00 0.00 H new ATOM 0 HA ILE A 38 -1.957 5.335 2.648 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.708 3.543 1.004 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.825 2.137 3.400 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -3.923 3.438 3.819 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.697 2.091 1.222 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.259 3.721 0.657 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.986 3.264 2.355 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -5.182 1.368 3.279 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.541 2.645 2.093 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.426 1.325 1.668 1.00 0.00 H new ATOM 568 N VAL A 39 -4.392 5.760 0.449 1.00 0.00 N ATOM 569 CA VAL A 39 -4.804 6.454 -0.806 1.00 0.00 C ATOM 570 C VAL A 39 -4.680 7.970 -0.690 1.00 0.00 C ATOM 571 O VAL A 39 -4.407 8.650 -1.658 1.00 0.00 O ATOM 572 CB VAL A 39 -6.255 6.085 -1.113 1.00 0.00 C ATOM 573 CG1 VAL A 39 -6.780 6.985 -2.229 1.00 0.00 C ATOM 574 CG2 VAL A 39 -6.321 4.624 -1.566 1.00 0.00 C ATOM 0 H VAL A 39 -5.106 5.148 0.844 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.141 6.132 -1.609 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.864 6.219 -0.219 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.815 6.724 -2.450 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.728 8.026 -1.911 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.172 6.848 -3.123 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.355 4.358 -1.786 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.714 4.493 -2.462 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.941 3.980 -0.773 1.00 0.00 H new ATOM 584 N GLU A 40 -4.880 8.513 0.467 1.00 0.00 N ATOM 585 CA GLU A 40 -4.772 9.990 0.599 1.00 0.00 C ATOM 586 C GLU A 40 -3.349 10.353 0.991 1.00 0.00 C ATOM 587 O GLU A 40 -2.918 11.481 0.860 1.00 0.00 O ATOM 588 CB GLU A 40 -5.743 10.514 1.656 1.00 0.00 C ATOM 589 CG GLU A 40 -5.434 11.980 1.947 1.00 0.00 C ATOM 590 CD GLU A 40 -6.730 12.720 2.284 1.00 0.00 C ATOM 591 OE1 GLU A 40 -7.431 13.095 1.361 1.00 0.00 O ATOM 592 OE2 GLU A 40 -6.997 12.898 3.462 1.00 0.00 O ATOM 0 H GLU A 40 -5.112 8.009 1.323 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.025 10.447 -0.357 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.770 10.410 1.306 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.657 9.925 2.569 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.733 12.056 2.778 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.955 12.440 1.083 1.00 0.00 H new ATOM 599 N GLN A 41 -2.619 9.398 1.482 1.00 0.00 N ATOM 600 CA GLN A 41 -1.226 9.668 1.898 1.00 0.00 C ATOM 601 C GLN A 41 -0.288 9.431 0.714 1.00 0.00 C ATOM 602 O GLN A 41 0.043 10.339 -0.019 1.00 0.00 O ATOM 603 CB GLN A 41 -0.877 8.735 3.061 1.00 0.00 C ATOM 604 CG GLN A 41 0.584 8.939 3.465 1.00 0.00 C ATOM 605 CD GLN A 41 0.962 7.922 4.545 1.00 0.00 C ATOM 606 OE1 GLN A 41 2.102 7.511 4.637 1.00 0.00 O ATOM 607 NE2 GLN A 41 0.047 7.498 5.372 1.00 0.00 N ATOM 0 H GLN A 41 -2.932 8.436 1.613 1.00 0.00 H new ATOM 0 HA GLN A 41 -1.116 10.703 2.222 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -1.531 8.936 3.910 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.042 7.698 2.770 1.00 0.00 H new ATOM 0 HG2 GLN A 41 1.232 8.821 2.597 1.00 0.00 H new ATOM 0 HG3 GLN A 41 0.731 9.953 3.838 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.910 7.843 5.295 1.00 0.00 H new ATOM 0 HE22 GLN A 41 0.288 6.821 6.096 1.00 0.00 H new ATOM 616 N CYS A 42 0.135 8.216 0.520 1.00 0.00 N ATOM 617 CA CYS A 42 1.041 7.897 -0.619 1.00 0.00 C ATOM 618 C CYS A 42 0.605 8.680 -1.859 1.00 0.00 C ATOM 619 O CYS A 42 1.420 9.158 -2.620 1.00 0.00 O ATOM 620 CB CYS A 42 0.952 6.400 -0.918 1.00 0.00 C ATOM 621 SG CYS A 42 1.969 5.466 0.256 1.00 0.00 S ATOM 0 H CYS A 42 -0.110 7.420 1.108 1.00 0.00 H new ATOM 0 HA CYS A 42 2.064 8.169 -0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.085 6.070 -0.855 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.287 6.205 -1.937 1.00 0.00 H new ATOM 626 N CYS A 43 -0.676 8.808 -2.072 1.00 0.00 N ATOM 627 CA CYS A 43 -1.156 9.548 -3.272 1.00 0.00 C ATOM 628 C CYS A 43 -0.891 11.048 -3.121 1.00 0.00 C ATOM 629 O CYS A 43 -0.290 11.668 -3.977 1.00 0.00 O ATOM 630 CB CYS A 43 -2.656 9.313 -3.449 1.00 0.00 C ATOM 631 SG CYS A 43 -3.121 9.684 -5.158 1.00 0.00 S ATOM 0 H CYS A 43 -1.408 8.433 -1.469 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.617 9.183 -4.146 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.905 8.279 -3.208 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.218 9.945 -2.761 1.00 0.00 H new ATOM 636 N HIS A 44 -1.341 11.640 -2.052 1.00 0.00 N ATOM 637 CA HIS A 44 -1.120 13.102 -1.867 1.00 0.00 C ATOM 638 C HIS A 44 0.276 13.343 -1.298 1.00 0.00 C ATOM 639 O HIS A 44 1.045 14.120 -1.824 1.00 0.00 O ATOM 640 CB HIS A 44 -2.174 13.654 -0.908 1.00 0.00 C ATOM 641 CG HIS A 44 -3.537 13.296 -1.429 1.00 0.00 C ATOM 642 ND1 HIS A 44 -4.131 12.081 -1.628 1.00 0.00 N flip ATOM 643 CD2 HIS A 44 -4.436 14.266 -1.821 1.00 0.00 C flip ATOM 644 CE1 HIS A 44 -5.394 12.285 -2.144 1.00 0.00 C flip ATOM 645 NE2 HIS A 44 -5.534 13.623 -2.241 1.00 0.00 N flip ATOM 0 H HIS A 44 -1.851 11.178 -1.299 1.00 0.00 H new ATOM 0 HA HIS A 44 -1.204 13.609 -2.828 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.030 13.239 0.090 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.075 14.736 -0.821 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.284 15.335 -1.795 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.119 11.531 -2.414 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.372 14.088 -2.591 1.00 0.00 H new ATOM 653 N SER A 45 0.611 12.678 -0.231 1.00 0.00 N ATOM 654 CA SER A 45 1.961 12.863 0.367 1.00 0.00 C ATOM 655 C SER A 45 2.876 11.730 -0.120 1.00 0.00 C ATOM 656 O SER A 45 3.037 11.529 -1.308 1.00 0.00 O ATOM 657 CB SER A 45 1.842 12.836 1.891 1.00 0.00 C ATOM 658 OG SER A 45 3.084 13.220 2.466 1.00 0.00 O ATOM 0 H SER A 45 0.008 12.013 0.254 1.00 0.00 H new ATOM 0 HA SER A 45 2.385 13.821 0.065 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.052 13.513 2.218 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.565 11.837 2.228 1.00 0.00 H new ATOM 0 HG SER A 45 3.011 13.205 3.443 1.00 0.00 H new ATOM 664 N ILE A 46 3.472 10.983 0.772 1.00 0.00 N ATOM 665 CA ILE A 46 4.360 9.871 0.331 1.00 0.00 C ATOM 666 C ILE A 46 4.516 8.879 1.481 1.00 0.00 C ATOM 667 O ILE A 46 4.245 9.184 2.624 1.00 0.00 O ATOM 668 CB ILE A 46 5.744 10.438 -0.058 1.00 0.00 C ATOM 669 CG1 ILE A 46 5.718 11.014 -1.482 1.00 0.00 C ATOM 670 CG2 ILE A 46 6.807 9.341 0.010 1.00 0.00 C ATOM 671 CD1 ILE A 46 5.712 12.537 -1.404 1.00 0.00 C ATOM 0 H ILE A 46 3.382 11.095 1.782 1.00 0.00 H new ATOM 0 HA ILE A 46 3.925 9.369 -0.533 1.00 0.00 H new ATOM 0 HB ILE A 46 5.987 11.232 0.648 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.587 10.670 -2.043 1.00 0.00 H new ATOM 0 HG13 ILE A 46 4.835 10.661 -2.014 1.00 0.00 H new ATOM 0 HG21 ILE A 46 7.776 9.756 -0.267 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.858 8.946 1.025 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.546 8.538 -0.679 1.00 0.00 H new ATOM 0 HD11 ILE A 46 5.694 12.953 -2.411 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.829 12.870 -0.858 1.00 0.00 H new ATOM 0 HD13 ILE A 46 6.609 12.878 -0.887 1.00 0.00 H new ATOM 683 N CYS A 47 4.957 7.690 1.180 1.00 0.00 N ATOM 684 CA CYS A 47 5.134 6.674 2.261 1.00 0.00 C ATOM 685 C CYS A 47 6.138 5.619 1.802 1.00 0.00 C ATOM 686 O CYS A 47 6.596 5.630 0.677 1.00 0.00 O ATOM 687 CB CYS A 47 3.800 5.987 2.596 1.00 0.00 C ATOM 688 SG CYS A 47 2.417 6.774 1.729 1.00 0.00 S ATOM 0 H CYS A 47 5.202 7.377 0.241 1.00 0.00 H new ATOM 0 HA CYS A 47 5.498 7.181 3.154 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.852 4.934 2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.628 6.027 3.672 1.00 0.00 H new ATOM 693 N SER A 48 6.493 4.708 2.668 1.00 0.00 N ATOM 694 CA SER A 48 7.471 3.658 2.276 1.00 0.00 C ATOM 695 C SER A 48 6.905 2.267 2.572 1.00 0.00 C ATOM 696 O SER A 48 6.000 2.096 3.362 1.00 0.00 O ATOM 697 CB SER A 48 8.775 3.863 3.048 1.00 0.00 C ATOM 698 OG SER A 48 9.537 4.884 2.415 1.00 0.00 O ATOM 0 H SER A 48 6.148 4.647 3.626 1.00 0.00 H new ATOM 0 HA SER A 48 7.665 3.735 1.206 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.561 4.139 4.080 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.344 2.934 3.078 1.00 0.00 H new ATOM 0 HG SER A 48 9.299 4.929 1.465 1.00 0.00 H new ATOM 704 N LEU A 49 7.444 1.275 1.928 1.00 0.00 N ATOM 705 CA LEU A 49 6.974 -0.126 2.119 1.00 0.00 C ATOM 706 C LEU A 49 6.637 -0.395 3.579 1.00 0.00 C ATOM 707 O LEU A 49 5.710 -1.114 3.896 1.00 0.00 O ATOM 708 CB LEU A 49 8.105 -1.075 1.709 1.00 0.00 C ATOM 709 CG LEU A 49 8.029 -1.458 0.224 1.00 0.00 C ATOM 710 CD1 LEU A 49 7.079 -0.538 -0.557 1.00 0.00 C ATOM 711 CD2 LEU A 49 9.431 -1.361 -0.374 1.00 0.00 C ATOM 0 H LEU A 49 8.209 1.376 1.261 1.00 0.00 H new ATOM 0 HA LEU A 49 6.080 -0.281 1.514 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.066 -0.602 1.912 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.059 -1.978 2.318 1.00 0.00 H new ATOM 0 HG LEU A 49 7.640 -2.474 0.149 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.055 -0.844 -1.603 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.076 -0.608 -0.135 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.431 0.491 -0.488 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.396 -1.630 -1.430 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.800 -0.341 -0.272 1.00 0.00 H new ATOM 0 HD23 LEU A 49 10.099 -2.043 0.152 1.00 0.00 H new ATOM 723 N TYR A 50 7.399 0.152 4.459 1.00 0.00 N ATOM 724 CA TYR A 50 7.154 -0.091 5.907 1.00 0.00 C ATOM 725 C TYR A 50 5.715 0.266 6.254 1.00 0.00 C ATOM 726 O TYR A 50 5.040 -0.440 6.976 1.00 0.00 O ATOM 727 CB TYR A 50 8.132 0.740 6.750 1.00 0.00 C ATOM 728 CG TYR A 50 7.633 2.160 6.885 1.00 0.00 C ATOM 729 CD1 TYR A 50 6.591 2.454 7.775 1.00 0.00 C ATOM 730 CD2 TYR A 50 8.212 3.181 6.123 1.00 0.00 C ATOM 731 CE1 TYR A 50 6.128 3.770 7.901 1.00 0.00 C ATOM 732 CE2 TYR A 50 7.749 4.497 6.249 1.00 0.00 C ATOM 733 CZ TYR A 50 6.707 4.792 7.139 1.00 0.00 C ATOM 734 OH TYR A 50 6.252 6.089 7.264 1.00 0.00 O ATOM 0 H TYR A 50 8.189 0.762 4.248 1.00 0.00 H new ATOM 0 HA TYR A 50 7.315 -1.146 6.127 1.00 0.00 H new ATOM 0 HB2 TYR A 50 8.244 0.291 7.737 1.00 0.00 H new ATOM 0 HB3 TYR A 50 9.118 0.736 6.285 1.00 0.00 H new ATOM 0 HD1 TYR A 50 6.145 1.666 8.364 1.00 0.00 H new ATOM 0 HD2 TYR A 50 9.016 2.954 5.438 1.00 0.00 H new ATOM 0 HE1 TYR A 50 5.324 3.996 8.586 1.00 0.00 H new ATOM 0 HE2 TYR A 50 8.195 5.285 5.660 1.00 0.00 H new ATOM 0 HH TYR A 50 6.762 6.674 6.665 1.00 0.00 H new ATOM 744 N GLN A 51 5.243 1.358 5.745 1.00 0.00 N ATOM 745 CA GLN A 51 3.847 1.772 6.049 1.00 0.00 C ATOM 746 C GLN A 51 2.861 0.904 5.262 1.00 0.00 C ATOM 747 O GLN A 51 1.769 0.628 5.715 1.00 0.00 O ATOM 748 CB GLN A 51 3.664 3.247 5.695 1.00 0.00 C ATOM 749 CG GLN A 51 3.642 3.425 4.176 1.00 0.00 C ATOM 750 CD GLN A 51 2.258 3.910 3.740 1.00 0.00 C ATOM 751 OE1 GLN A 51 1.617 3.290 2.915 1.00 0.00 O ATOM 752 NE2 GLN A 51 1.767 4.999 4.262 1.00 0.00 N ATOM 0 H GLN A 51 5.760 1.986 5.130 1.00 0.00 H new ATOM 0 HA GLN A 51 3.651 1.637 7.113 1.00 0.00 H new ATOM 0 HB2 GLN A 51 2.735 3.620 6.126 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.474 3.836 6.126 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.403 4.143 3.872 1.00 0.00 H new ATOM 0 HG3 GLN A 51 3.880 2.481 3.685 1.00 0.00 H new ATOM 0 HE21 GLN A 51 2.305 5.520 4.955 1.00 0.00 H new ATOM 0 HE22 GLN A 51 0.845 5.330 3.978 1.00 0.00 H new ATOM 761 N LEU A 52 3.240 0.451 4.097 1.00 0.00 N ATOM 762 CA LEU A 52 2.320 -0.413 3.308 1.00 0.00 C ATOM 763 C LEU A 52 2.389 -1.826 3.879 1.00 0.00 C ATOM 764 O LEU A 52 1.495 -2.628 3.695 1.00 0.00 O ATOM 765 CB LEU A 52 2.753 -0.427 1.840 1.00 0.00 C ATOM 766 CG LEU A 52 2.406 0.916 1.195 1.00 0.00 C ATOM 767 CD1 LEU A 52 3.691 1.700 0.922 1.00 0.00 C ATOM 768 CD2 LEU A 52 1.669 0.672 -0.124 1.00 0.00 C ATOM 0 H LEU A 52 4.142 0.641 3.661 1.00 0.00 H new ATOM 0 HA LEU A 52 1.301 -0.031 3.367 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.825 -0.612 1.767 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.253 -1.238 1.310 1.00 0.00 H new ATOM 0 HG LEU A 52 1.768 1.488 1.869 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.443 2.657 0.462 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.217 1.874 1.860 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.330 1.129 0.248 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.421 1.628 -0.585 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.307 0.100 -0.797 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.753 0.114 0.069 1.00 0.00 H new ATOM 780 N GLU A 53 3.443 -2.127 4.587 1.00 0.00 N ATOM 781 CA GLU A 53 3.567 -3.478 5.191 1.00 0.00 C ATOM 782 C GLU A 53 2.449 -3.639 6.216 1.00 0.00 C ATOM 783 O GLU A 53 2.035 -4.732 6.543 1.00 0.00 O ATOM 784 CB GLU A 53 4.925 -3.613 5.881 1.00 0.00 C ATOM 785 CG GLU A 53 5.256 -5.094 6.071 1.00 0.00 C ATOM 786 CD GLU A 53 6.606 -5.404 5.424 1.00 0.00 C ATOM 787 OE1 GLU A 53 7.539 -4.651 5.657 1.00 0.00 O ATOM 788 OE2 GLU A 53 6.685 -6.387 4.706 1.00 0.00 O ATOM 0 H GLU A 53 4.222 -1.494 4.772 1.00 0.00 H new ATOM 0 HA GLU A 53 3.490 -4.247 4.422 1.00 0.00 H new ATOM 0 HB2 GLU A 53 5.698 -3.131 5.283 1.00 0.00 H new ATOM 0 HB3 GLU A 53 4.906 -3.107 6.846 1.00 0.00 H new ATOM 0 HG2 GLU A 53 5.286 -5.337 7.133 1.00 0.00 H new ATOM 0 HG3 GLU A 53 4.477 -5.712 5.624 1.00 0.00 H new ATOM 795 N ASN A 54 1.951 -2.541 6.709 1.00 0.00 N ATOM 796 CA ASN A 54 0.846 -2.599 7.701 1.00 0.00 C ATOM 797 C ASN A 54 -0.485 -2.563 6.954 1.00 0.00 C ATOM 798 O ASN A 54 -1.522 -2.898 7.490 1.00 0.00 O ATOM 799 CB ASN A 54 0.941 -1.396 8.645 1.00 0.00 C ATOM 800 CG ASN A 54 2.298 -1.410 9.352 1.00 0.00 C ATOM 801 OD1 ASN A 54 3.291 -0.731 8.845 1.00 0.00 O flip ATOM 802 ND2 ASN A 54 2.455 -2.045 10.376 1.00 0.00 N flip ATOM 0 H ASN A 54 2.264 -1.601 6.465 1.00 0.00 H new ATOM 0 HA ASN A 54 0.918 -3.516 8.286 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.821 -0.469 8.084 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.136 -1.431 9.379 1.00 0.00 H new ATOM 0 HD21 ASN A 54 1.679 -2.575 10.771 1.00 0.00 H new ATOM 0 HD22 ASN A 54 3.363 -2.048 10.840 1.00 0.00 H new ATOM 809 N TYR A 55 -0.459 -2.166 5.709 1.00 0.00 N ATOM 810 CA TYR A 55 -1.713 -2.116 4.918 1.00 0.00 C ATOM 811 C TYR A 55 -1.948 -3.497 4.299 1.00 0.00 C ATOM 812 O TYR A 55 -2.893 -3.713 3.567 1.00 0.00 O ATOM 813 CB TYR A 55 -1.557 -1.073 3.810 1.00 0.00 C ATOM 814 CG TYR A 55 -1.705 0.307 4.405 1.00 0.00 C ATOM 815 CD1 TYR A 55 -2.738 0.568 5.313 1.00 0.00 C ATOM 816 CD2 TYR A 55 -0.804 1.326 4.059 1.00 0.00 C ATOM 817 CE1 TYR A 55 -2.875 1.843 5.874 1.00 0.00 C ATOM 818 CE2 TYR A 55 -0.939 2.602 4.620 1.00 0.00 C ATOM 819 CZ TYR A 55 -1.975 2.862 5.527 1.00 0.00 C ATOM 820 OH TYR A 55 -2.109 4.119 6.080 1.00 0.00 O ATOM 0 H TYR A 55 0.381 -1.875 5.209 1.00 0.00 H new ATOM 0 HA TYR A 55 -2.558 -1.846 5.552 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.582 -1.174 3.333 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.308 -1.231 3.036 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.431 -0.216 5.581 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -0.006 1.126 3.359 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.673 2.042 6.574 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.245 3.385 4.354 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.404 4.705 5.734 1.00 0.00 H new ATOM 830 N CYS A 56 -1.077 -4.433 4.588 1.00 0.00 N ATOM 831 CA CYS A 56 -1.218 -5.801 4.022 1.00 0.00 C ATOM 832 C CYS A 56 -2.043 -6.677 4.965 1.00 0.00 C ATOM 833 O CYS A 56 -2.697 -6.192 5.868 1.00 0.00 O ATOM 834 CB CYS A 56 0.172 -6.411 3.857 1.00 0.00 C ATOM 835 SG CYS A 56 0.676 -6.283 2.132 1.00 0.00 S ATOM 0 H CYS A 56 -0.270 -4.302 5.197 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.723 -5.744 3.058 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.887 -5.894 4.496 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.163 -7.455 4.169 1.00 0.00 H new ATOM 840 N ASN A 57 -2.012 -7.968 4.758 1.00 0.00 N ATOM 841 CA ASN A 57 -2.785 -8.893 5.635 1.00 0.00 C ATOM 842 C ASN A 57 -2.679 -8.435 7.091 1.00 0.00 C ATOM 843 O ASN A 57 -3.685 -8.469 7.778 1.00 0.00 O ATOM 844 CB ASN A 57 -2.217 -10.308 5.508 1.00 0.00 C ATOM 845 CG ASN A 57 -3.362 -11.303 5.300 1.00 0.00 C ATOM 846 OD1 ASN A 57 -4.360 -10.978 4.690 1.00 0.00 O ATOM 847 ND2 ASN A 57 -3.256 -12.510 5.785 1.00 0.00 N ATOM 848 OXT ASN A 57 -1.589 -8.060 7.495 1.00 0.00 O ATOM 0 H ASN A 57 -1.481 -8.422 4.015 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.831 -8.888 5.329 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -1.521 -10.358 4.670 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -1.655 -10.567 6.405 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -4.012 -13.181 5.652 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -2.417 -12.782 6.297 1.00 0.00 H new