USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 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 5 GLN : amide:sc= 1.29 K(o=2.5,f=-4.1) USER MOD Set 1.2: A 15 GLN : amide:sc= 1.23 K(o=2.5,f=-3.3!) USER MOD Set 2.1: A 1 GLY N :NH3+ -161:sc= 0.358 (180deg=0) USER MOD Set 2.2: A 19 TYR OH : rot 30:sc= 0.327 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0939 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= 0.803 K(o=0.8,f=0) USER MOD Single : B 1 PHE N :NH3+ -101:sc= 0.0592 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : B 4 GLN : amide:sc= 0.968 K(o=0.97,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.757 K(o=0.76,f=-2.6!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=-0.0093) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.859 3.643 -1.547 1.00 0.00 N ATOM 2 CA GLY A 1 -4.253 4.098 -2.818 1.00 0.00 C ATOM 3 C GLY A 1 -2.880 3.478 -3.016 1.00 0.00 C ATOM 4 O GLY A 1 -1.976 3.709 -2.212 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.886 3.803 -1.575 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.670 2.629 -1.416 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.447 4.177 -0.755 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.902 3.829 -3.652 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.169 5.185 -2.817 1.00 0.00 H new ATOM 10 N ILE A 2 -2.709 2.672 -4.067 1.00 0.00 N ATOM 11 CA ILE A 2 -1.499 1.859 -4.305 1.00 0.00 C ATOM 12 C ILE A 2 -0.361 2.615 -5.005 1.00 0.00 C ATOM 13 O ILE A 2 0.798 2.469 -4.623 1.00 0.00 O ATOM 14 CB ILE A 2 -1.886 0.571 -5.055 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.748 -0.460 -4.972 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.341 0.832 -6.502 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.090 -1.773 -5.670 1.00 0.00 C ATOM 0 H ILE A 2 -3.416 2.559 -4.793 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.088 1.601 -3.329 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.758 0.150 -4.555 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.152 -0.039 -5.420 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.519 -0.659 -3.925 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.600 -0.114 -6.978 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.213 1.487 -6.497 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.533 1.308 -7.057 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.251 -2.463 -5.579 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.973 -2.213 -5.206 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.291 -1.583 -6.724 1.00 0.00 H new ATOM 29 N VAL A 3 -0.664 3.454 -5.999 1.00 0.00 N ATOM 30 CA VAL A 3 0.355 4.175 -6.789 1.00 0.00 C ATOM 31 C VAL A 3 1.138 5.178 -5.925 1.00 0.00 C ATOM 32 O VAL A 3 2.352 5.317 -6.071 1.00 0.00 O ATOM 33 CB VAL A 3 -0.294 4.803 -8.041 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.267 5.946 -7.716 1.00 0.00 C ATOM 35 CG2 VAL A 3 0.752 5.307 -9.035 1.00 0.00 C ATOM 0 H VAL A 3 -1.622 3.657 -6.284 1.00 0.00 H new ATOM 0 HA VAL A 3 1.102 3.465 -7.144 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.866 3.993 -8.493 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.686 6.341 -8.641 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.072 5.570 -7.084 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.734 6.739 -7.191 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.252 5.741 -9.901 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.373 6.065 -8.557 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.378 4.475 -9.357 1.00 0.00 H new ATOM 45 N GLU A 4 0.478 5.771 -4.926 1.00 0.00 N ATOM 46 CA GLU A 4 1.081 6.652 -3.913 1.00 0.00 C ATOM 47 C GLU A 4 2.077 5.914 -2.988 1.00 0.00 C ATOM 48 O GLU A 4 2.863 6.551 -2.287 1.00 0.00 O ATOM 49 CB GLU A 4 -0.067 7.314 -3.127 1.00 0.00 C ATOM 50 CG GLU A 4 0.374 8.502 -2.259 1.00 0.00 C ATOM 51 CD GLU A 4 -0.841 9.227 -1.646 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.305 8.827 -0.550 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.340 10.209 -2.248 1.00 0.00 O ATOM 0 H GLU A 4 -0.526 5.649 -4.793 1.00 0.00 H new ATOM 0 HA GLU A 4 1.683 7.414 -4.408 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.827 7.654 -3.831 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.536 6.565 -2.489 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.030 8.150 -1.463 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.952 9.202 -2.863 1.00 0.00 H new ATOM 60 N GLN A 5 2.090 4.573 -3.011 1.00 0.00 N ATOM 61 CA GLN A 5 3.019 3.735 -2.245 1.00 0.00 C ATOM 62 C GLN A 5 4.059 3.024 -3.117 1.00 0.00 C ATOM 63 O GLN A 5 5.223 2.939 -2.732 1.00 0.00 O ATOM 64 CB GLN A 5 2.210 2.694 -1.440 1.00 0.00 C ATOM 65 CG GLN A 5 1.335 3.318 -0.342 1.00 0.00 C ATOM 66 CD GLN A 5 0.445 2.267 0.320 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.853 1.517 1.198 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.800 2.141 -0.087 1.00 0.00 N ATOM 0 H GLN A 5 1.438 4.030 -3.577 1.00 0.00 H new ATOM 0 HA GLN A 5 3.576 4.395 -1.581 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.575 2.130 -2.124 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.899 1.982 -0.985 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.970 3.786 0.410 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.715 4.105 -0.771 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.162 2.754 -0.817 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.403 1.430 0.328 1.00 0.00 H new ATOM 77 N CYS A 6 3.655 2.512 -4.283 1.00 0.00 N ATOM 78 CA CYS A 6 4.497 1.677 -5.143 1.00 0.00 C ATOM 79 C CYS A 6 5.213 2.439 -6.269 1.00 0.00 C ATOM 80 O CYS A 6 6.190 1.925 -6.815 1.00 0.00 O ATOM 81 CB CYS A 6 3.621 0.557 -5.702 1.00 0.00 C ATOM 82 SG CYS A 6 2.948 -0.575 -4.457 1.00 0.00 S ATOM 0 H CYS A 6 2.721 2.668 -4.661 1.00 0.00 H new ATOM 0 HA CYS A 6 5.309 1.281 -4.534 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.793 1.003 -6.253 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.206 -0.020 -6.418 1.00 0.00 H new ATOM 87 N CYS A 7 4.751 3.651 -6.601 1.00 0.00 N ATOM 88 CA CYS A 7 5.366 4.522 -7.604 1.00 0.00 C ATOM 89 C CYS A 7 5.912 5.828 -7.000 1.00 0.00 C ATOM 90 O CYS A 7 7.034 6.221 -7.319 1.00 0.00 O ATOM 91 CB CYS A 7 4.343 4.775 -8.714 1.00 0.00 C ATOM 92 SG CYS A 7 4.891 5.835 -10.075 1.00 0.00 S ATOM 0 H CYS A 7 3.922 4.060 -6.170 1.00 0.00 H new ATOM 0 HA CYS A 7 6.240 4.023 -8.024 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.041 3.813 -9.128 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.455 5.222 -8.267 1.00 0.00 H new ATOM 97 N THR A 8 5.182 6.471 -6.072 1.00 0.00 N ATOM 98 CA THR A 8 5.664 7.691 -5.381 1.00 0.00 C ATOM 99 C THR A 8 6.743 7.357 -4.337 1.00 0.00 C ATOM 100 O THR A 8 7.613 8.176 -4.035 1.00 0.00 O ATOM 101 CB THR A 8 4.477 8.448 -4.763 1.00 0.00 C ATOM 102 OG1 THR A 8 3.560 8.793 -5.782 1.00 0.00 O ATOM 103 CG2 THR A 8 4.858 9.745 -4.053 1.00 0.00 C ATOM 0 H THR A 8 4.253 6.169 -5.779 1.00 0.00 H new ATOM 0 HA THR A 8 6.136 8.345 -6.115 1.00 0.00 H new ATOM 0 HB THR A 8 4.056 7.770 -4.021 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.801 9.274 -5.390 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.962 10.214 -3.647 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.552 9.525 -3.242 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.332 10.423 -4.763 1.00 0.00 H new ATOM 111 N SER A 9 6.722 6.119 -3.836 1.00 0.00 N ATOM 112 CA SER A 9 7.748 5.475 -3.009 1.00 0.00 C ATOM 113 C SER A 9 8.000 4.057 -3.554 1.00 0.00 C ATOM 114 O SER A 9 7.619 3.759 -4.690 1.00 0.00 O ATOM 115 CB SER A 9 7.285 5.492 -1.543 1.00 0.00 C ATOM 116 OG SER A 9 8.361 5.167 -0.678 1.00 0.00 O ATOM 0 H SER A 9 5.933 5.496 -4.009 1.00 0.00 H new ATOM 0 HA SER A 9 8.697 6.009 -3.050 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.893 6.477 -1.291 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.471 4.780 -1.404 1.00 0.00 H new ATOM 0 HG SER A 9 8.050 5.184 0.251 1.00 0.00 H new ATOM 122 N ILE A 10 8.628 3.174 -2.773 1.00 0.00 N ATOM 123 CA ILE A 10 8.784 1.744 -3.077 1.00 0.00 C ATOM 124 C ILE A 10 8.018 0.912 -2.038 1.00 0.00 C ATOM 125 O ILE A 10 8.067 1.199 -0.841 1.00 0.00 O ATOM 126 CB ILE A 10 10.279 1.354 -3.191 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.977 2.239 -4.252 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.421 -0.142 -3.529 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.430 1.861 -4.572 1.00 0.00 C ATOM 0 H ILE A 10 9.055 3.439 -1.886 1.00 0.00 H new ATOM 0 HA ILE A 10 8.350 1.528 -4.053 1.00 0.00 H new ATOM 0 HB ILE A 10 10.766 1.525 -2.231 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.397 2.197 -5.174 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.956 3.273 -3.909 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.477 -0.399 -3.605 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.958 -0.738 -2.742 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.928 -0.349 -4.479 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.826 2.542 -5.326 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.032 1.933 -3.666 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.465 0.840 -4.951 1.00 0.00 H new ATOM 141 N CYS A 11 7.315 -0.128 -2.499 1.00 0.00 N ATOM 142 CA CYS A 11 6.414 -0.954 -1.689 1.00 0.00 C ATOM 143 C CYS A 11 6.803 -2.447 -1.663 1.00 0.00 C ATOM 144 O CYS A 11 7.506 -2.949 -2.548 1.00 0.00 O ATOM 145 CB CYS A 11 4.982 -0.741 -2.199 1.00 0.00 C ATOM 146 SG CYS A 11 4.599 -1.552 -3.776 1.00 0.00 S ATOM 0 H CYS A 11 7.359 -0.427 -3.473 1.00 0.00 H new ATOM 0 HA CYS A 11 6.494 -0.636 -0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.286 -1.104 -1.443 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.806 0.329 -2.306 1.00 0.00 H new ATOM 151 N SER A 12 6.313 -3.161 -0.649 1.00 0.00 N ATOM 152 CA SER A 12 6.437 -4.619 -0.481 1.00 0.00 C ATOM 153 C SER A 12 5.221 -5.367 -1.025 1.00 0.00 C ATOM 154 O SER A 12 4.109 -4.845 -1.039 1.00 0.00 O ATOM 155 CB SER A 12 6.651 -4.972 0.999 1.00 0.00 C ATOM 156 OG SER A 12 7.870 -4.434 1.477 1.00 0.00 O ATOM 0 H SER A 12 5.795 -2.725 0.114 1.00 0.00 H new ATOM 0 HA SER A 12 7.305 -4.936 -1.059 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.822 -4.587 1.592 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.654 -6.055 1.122 1.00 0.00 H new ATOM 0 HG SER A 12 7.984 -4.670 2.421 1.00 0.00 H new ATOM 162 N LEU A 13 5.411 -6.635 -1.397 1.00 0.00 N ATOM 163 CA LEU A 13 4.363 -7.538 -1.897 1.00 0.00 C ATOM 164 C LEU A 13 3.137 -7.666 -0.972 1.00 0.00 C ATOM 165 O LEU A 13 2.016 -7.826 -1.450 1.00 0.00 O ATOM 166 CB LEU A 13 4.996 -8.904 -2.233 1.00 0.00 C ATOM 167 CG LEU A 13 5.384 -9.842 -1.070 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.896 -11.157 -1.659 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.488 -9.293 -0.159 1.00 0.00 C ATOM 0 H LEU A 13 6.328 -7.080 -1.358 1.00 0.00 H new ATOM 0 HA LEU A 13 3.952 -7.093 -2.803 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.300 -9.443 -2.875 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.894 -8.717 -2.822 1.00 0.00 H new ATOM 0 HG LEU A 13 4.487 -9.960 -0.462 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.175 -11.833 -0.851 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.112 -11.616 -2.261 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.766 -10.961 -2.285 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.700 -10.014 0.631 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.391 -9.121 -0.745 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.159 -8.353 0.285 1.00 0.00 H new ATOM 181 N TYR A 14 3.323 -7.498 0.340 1.00 0.00 N ATOM 182 CA TYR A 14 2.241 -7.487 1.333 1.00 0.00 C ATOM 183 C TYR A 14 1.256 -6.313 1.133 1.00 0.00 C ATOM 184 O TYR A 14 0.070 -6.430 1.445 1.00 0.00 O ATOM 185 CB TYR A 14 2.870 -7.425 2.730 1.00 0.00 C ATOM 186 CG TYR A 14 3.960 -8.454 2.982 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.685 -9.824 2.815 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.260 -8.040 3.344 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.698 -10.781 3.004 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.279 -8.996 3.535 1.00 0.00 C ATOM 191 CZ TYR A 14 6.000 -10.368 3.362 1.00 0.00 C ATOM 192 OH TYR A 14 6.982 -11.297 3.532 1.00 0.00 O ATOM 0 H TYR A 14 4.247 -7.363 0.751 1.00 0.00 H new ATOM 0 HA TYR A 14 1.655 -8.398 1.212 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.287 -6.429 2.882 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.084 -7.558 3.474 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.690 -10.142 2.540 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.475 -6.990 3.475 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.480 -11.831 2.875 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.273 -8.678 3.814 1.00 0.00 H new ATOM 0 HH TYR A 14 7.818 -10.848 3.776 1.00 0.00 H new ATOM 202 N GLN A 15 1.738 -5.196 0.576 1.00 0.00 N ATOM 203 CA GLN A 15 0.947 -4.012 0.210 1.00 0.00 C ATOM 204 C GLN A 15 0.193 -4.218 -1.118 1.00 0.00 C ATOM 205 O GLN A 15 -0.847 -3.599 -1.335 1.00 0.00 O ATOM 206 CB GLN A 15 1.866 -2.773 0.128 1.00 0.00 C ATOM 207 CG GLN A 15 2.756 -2.599 1.375 1.00 0.00 C ATOM 208 CD GLN A 15 3.675 -1.381 1.303 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.886 -1.512 1.199 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.185 -0.162 1.337 1.00 0.00 N ATOM 0 H GLN A 15 2.729 -5.086 0.359 1.00 0.00 H new ATOM 0 HA GLN A 15 0.198 -3.853 0.985 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.500 -2.855 -0.755 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.253 -1.881 -0.001 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.120 -2.513 2.256 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.363 -3.495 1.506 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.179 -0.019 1.423 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.811 0.641 1.277 1.00 0.00 H new ATOM 219 N LEU A 16 0.676 -5.121 -1.983 1.00 0.00 N ATOM 220 CA LEU A 16 0.016 -5.507 -3.236 1.00 0.00 C ATOM 221 C LEU A 16 -1.153 -6.478 -2.993 1.00 0.00 C ATOM 222 O LEU A 16 -2.213 -6.341 -3.606 1.00 0.00 O ATOM 223 CB LEU A 16 1.043 -6.133 -4.205 1.00 0.00 C ATOM 224 CG LEU A 16 2.287 -5.282 -4.535 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.100 -5.958 -5.631 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.963 -3.884 -5.041 1.00 0.00 C ATOM 0 H LEU A 16 1.555 -5.613 -1.827 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.398 -4.604 -3.685 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.380 -7.079 -3.781 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.532 -6.367 -5.139 1.00 0.00 H new ATOM 0 HG LEU A 16 2.831 -5.196 -3.595 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.977 -5.352 -5.860 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.418 -6.944 -5.292 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.488 -6.062 -6.527 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.889 -3.349 -5.251 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.371 -3.955 -5.953 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.396 -3.345 -4.282 1.00 0.00 H new ATOM 238 N GLU A 17 -1.006 -7.418 -2.044 1.00 0.00 N ATOM 239 CA GLU A 17 -2.073 -8.357 -1.647 1.00 0.00 C ATOM 240 C GLU A 17 -3.358 -7.654 -1.171 1.00 0.00 C ATOM 241 O GLU A 17 -4.451 -8.209 -1.320 1.00 0.00 O ATOM 242 CB GLU A 17 -1.584 -9.294 -0.530 1.00 0.00 C ATOM 243 CG GLU A 17 -0.574 -10.342 -1.008 1.00 0.00 C ATOM 244 CD GLU A 17 -0.257 -11.347 0.113 1.00 0.00 C ATOM 245 OE1 GLU A 17 0.615 -11.059 0.966 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.881 -12.437 0.149 1.00 0.00 O ATOM 0 H GLU A 17 -0.137 -7.550 -1.526 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.315 -8.924 -2.546 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.129 -8.697 0.261 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.443 -9.802 -0.092 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.974 -10.870 -1.874 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.343 -9.849 -1.331 1.00 0.00 H new ATOM 253 N ASN A 18 -3.260 -6.420 -0.665 1.00 0.00 N ATOM 254 CA ASN A 18 -4.399 -5.612 -0.220 1.00 0.00 C ATOM 255 C ASN A 18 -5.408 -5.288 -1.345 1.00 0.00 C ATOM 256 O ASN A 18 -6.571 -4.986 -1.061 1.00 0.00 O ATOM 257 CB ASN A 18 -3.831 -4.327 0.408 1.00 0.00 C ATOM 258 CG ASN A 18 -4.889 -3.521 1.146 1.00 0.00 C ATOM 259 OD1 ASN A 18 -5.362 -2.489 0.690 1.00 0.00 O ATOM 260 ND2 ASN A 18 -5.296 -3.960 2.318 1.00 0.00 N ATOM 0 H ASN A 18 -2.365 -5.945 -0.551 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.974 -6.187 0.506 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -3.030 -4.588 1.100 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.388 -3.710 -0.374 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.002 -3.441 2.840 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.906 -4.820 2.704 1.00 0.00 H new ATOM 267 N TYR A 19 -4.988 -5.380 -2.613 1.00 0.00 N ATOM 268 CA TYR A 19 -5.801 -5.095 -3.805 1.00 0.00 C ATOM 269 C TYR A 19 -6.205 -6.365 -4.579 1.00 0.00 C ATOM 270 O TYR A 19 -6.851 -6.265 -5.622 1.00 0.00 O ATOM 271 CB TYR A 19 -5.055 -4.077 -4.688 1.00 0.00 C ATOM 272 CG TYR A 19 -4.735 -2.775 -3.975 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.583 -2.684 -3.168 1.00 0.00 C ATOM 274 CD2 TYR A 19 -5.614 -1.677 -4.064 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.336 -1.523 -2.415 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.360 -0.505 -3.326 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.235 -0.435 -2.478 1.00 0.00 C ATOM 278 OH TYR A 19 -3.998 0.695 -1.756 1.00 0.00 O ATOM 0 H TYR A 19 -4.037 -5.666 -2.847 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.746 -4.660 -3.482 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.127 -4.526 -5.041 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.660 -3.860 -5.569 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.888 -3.509 -3.128 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.485 -1.735 -4.700 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.459 -1.463 -1.788 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.027 0.341 -3.409 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.032 0.817 -1.647 1.00 0.00 H new ATOM 288 N CYS A 20 -5.841 -7.556 -4.089 1.00 0.00 N ATOM 289 CA CYS A 20 -6.107 -8.855 -4.711 1.00 0.00 C ATOM 290 C CYS A 20 -7.429 -9.486 -4.228 1.00 0.00 C ATOM 291 O CYS A 20 -7.743 -9.449 -3.035 1.00 0.00 O ATOM 292 CB CYS A 20 -4.913 -9.776 -4.423 1.00 0.00 C ATOM 293 SG CYS A 20 -5.010 -11.450 -5.114 1.00 0.00 S ATOM 0 H CYS A 20 -5.331 -7.643 -3.210 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.226 -8.713 -5.785 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.011 -9.298 -4.807 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.796 -9.857 -3.342 1.00 0.00 H new ATOM 298 N ASN A 21 -8.164 -10.104 -5.165 1.00 0.00 N ATOM 299 CA ASN A 21 -9.369 -10.934 -4.992 1.00 0.00 C ATOM 300 C ASN A 21 -10.399 -10.397 -3.967 1.00 0.00 C ATOM 301 O ASN A 21 -11.110 -9.425 -4.309 1.00 0.00 O ATOM 302 CB ASN A 21 -8.929 -12.401 -4.782 1.00 0.00 C ATOM 303 CG ASN A 21 -10.077 -13.395 -4.905 1.00 0.00 C ATOM 304 OD1 ASN A 21 -10.505 -14.031 -3.953 1.00 0.00 O ATOM 305 ND2 ASN A 21 -10.593 -13.588 -6.100 1.00 0.00 N ATOM 306 OXT ASN A 21 -10.539 -10.961 -2.858 1.00 0.00 O ATOM 0 H ASN A 21 -7.909 -10.030 -6.150 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.958 -10.882 -5.908 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.160 -12.651 -5.513 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.475 -12.500 -3.796 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.345 -14.265 -6.227 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.241 -13.061 -6.899 1.00 0.00 H new ATOM 314 N PHE B 1 10.844 -11.283 -6.138 1.00 0.00 N ATOM 315 CA PHE B 1 9.969 -10.082 -6.117 1.00 0.00 C ATOM 316 C PHE B 1 10.735 -8.839 -6.596 1.00 0.00 C ATOM 317 O PHE B 1 11.962 -8.791 -6.484 1.00 0.00 O ATOM 318 CB PHE B 1 9.350 -9.866 -4.721 1.00 0.00 C ATOM 319 CG PHE B 1 8.381 -8.699 -4.646 1.00 0.00 C ATOM 320 CD1 PHE B 1 7.196 -8.717 -5.411 1.00 0.00 C ATOM 321 CD2 PHE B 1 8.691 -7.567 -3.864 1.00 0.00 C ATOM 322 CE1 PHE B 1 6.337 -7.607 -5.403 1.00 0.00 C ATOM 323 CE2 PHE B 1 7.815 -6.469 -3.839 1.00 0.00 C ATOM 324 CZ PHE B 1 6.639 -6.486 -4.609 1.00 0.00 C ATOM 0 H1 PHE B 1 10.636 -11.850 -6.985 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.841 -10.986 -6.157 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.669 -11.855 -5.287 1.00 0.00 H new ATOM 0 HA PHE B 1 9.146 -10.251 -6.812 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.830 -10.776 -4.421 1.00 0.00 H new ATOM 0 HB3 PHE B 1 10.152 -9.705 -4.001 1.00 0.00 H new ATOM 0 HD1 PHE B 1 6.949 -9.586 -6.003 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.602 -7.544 -3.284 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.442 -7.614 -6.008 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.046 -5.610 -3.227 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.968 -5.640 -4.591 1.00 0.00 H new ATOM 336 N VAL B 2 10.037 -7.828 -7.135 1.00 0.00 N ATOM 337 CA VAL B 2 10.605 -6.584 -7.675 1.00 0.00 C ATOM 338 C VAL B 2 10.136 -5.357 -6.885 1.00 0.00 C ATOM 339 O VAL B 2 8.979 -5.247 -6.490 1.00 0.00 O ATOM 340 CB VAL B 2 10.326 -6.486 -9.190 1.00 0.00 C ATOM 341 CG1 VAL B 2 8.832 -6.431 -9.552 1.00 0.00 C ATOM 342 CG2 VAL B 2 11.035 -5.279 -9.802 1.00 0.00 C ATOM 0 H VAL B 2 9.020 -7.856 -7.209 1.00 0.00 H new ATOM 0 HA VAL B 2 11.688 -6.606 -7.552 1.00 0.00 H new ATOM 0 HB VAL B 2 10.722 -7.411 -9.609 1.00 0.00 H new ATOM 0 HG11 VAL B 2 8.722 -6.363 -10.634 1.00 0.00 H new ATOM 0 HG12 VAL B 2 8.337 -7.333 -9.193 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.377 -5.558 -9.085 1.00 0.00 H new ATOM 0 HG21 VAL B 2 10.821 -5.234 -10.870 1.00 0.00 H new ATOM 0 HG22 VAL B 2 10.680 -4.367 -9.322 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.110 -5.374 -9.651 1.00 0.00 H new ATOM 352 N ASN B 3 11.064 -4.428 -6.658 1.00 0.00 N ATOM 353 CA ASN B 3 10.937 -3.284 -5.749 1.00 0.00 C ATOM 354 C ASN B 3 11.623 -2.029 -6.329 1.00 0.00 C ATOM 355 O ASN B 3 12.559 -1.488 -5.749 1.00 0.00 O ATOM 356 CB ASN B 3 11.481 -3.735 -4.372 1.00 0.00 C ATOM 357 CG ASN B 3 12.867 -4.384 -4.404 1.00 0.00 C ATOM 358 OD1 ASN B 3 13.659 -4.247 -5.328 1.00 0.00 O ATOM 359 ND2 ASN B 3 13.191 -5.160 -3.397 1.00 0.00 N ATOM 0 H ASN B 3 11.970 -4.452 -7.125 1.00 0.00 H new ATOM 0 HA ASN B 3 9.898 -2.980 -5.624 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.517 -2.869 -3.711 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.776 -4.441 -3.933 1.00 0.00 H new ATOM 0 HD21 ASN B 3 14.092 -5.639 -3.391 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.542 -5.284 -2.620 1.00 0.00 H new ATOM 366 N GLN B 4 11.213 -1.613 -7.533 1.00 0.00 N ATOM 367 CA GLN B 4 11.871 -0.577 -8.353 1.00 0.00 C ATOM 368 C GLN B 4 10.875 0.457 -8.938 1.00 0.00 C ATOM 369 O GLN B 4 10.765 0.594 -10.159 1.00 0.00 O ATOM 370 CB GLN B 4 12.701 -1.269 -9.456 1.00 0.00 C ATOM 371 CG GLN B 4 13.828 -2.198 -8.971 1.00 0.00 C ATOM 372 CD GLN B 4 15.027 -1.435 -8.398 1.00 0.00 C ATOM 373 OE1 GLN B 4 15.989 -1.130 -9.096 1.00 0.00 O ATOM 374 NE2 GLN B 4 15.025 -1.083 -7.130 1.00 0.00 N ATOM 0 H GLN B 4 10.384 -2.000 -7.984 1.00 0.00 H new ATOM 0 HA GLN B 4 12.532 0.003 -7.709 1.00 0.00 H new ATOM 0 HB2 GLN B 4 12.023 -1.849 -10.082 1.00 0.00 H new ATOM 0 HB3 GLN B 4 13.140 -0.498 -10.090 1.00 0.00 H new ATOM 0 HG2 GLN B 4 13.434 -2.871 -8.209 1.00 0.00 H new ATOM 0 HG3 GLN B 4 14.163 -2.819 -9.802 1.00 0.00 H new ATOM 0 HE21 GLN B 4 14.234 -1.328 -6.534 1.00 0.00 H new ATOM 0 HE22 GLN B 4 15.814 -0.566 -6.743 1.00 0.00 H new ATOM 383 N HIS B 5 10.132 1.173 -8.079 1.00 0.00 N ATOM 384 CA HIS B 5 9.130 2.199 -8.458 1.00 0.00 C ATOM 385 C HIS B 5 8.143 1.725 -9.551 1.00 0.00 C ATOM 386 O HIS B 5 8.028 2.320 -10.629 1.00 0.00 O ATOM 387 CB HIS B 5 9.809 3.541 -8.798 1.00 0.00 C ATOM 388 CG HIS B 5 10.373 4.281 -7.615 1.00 0.00 C ATOM 389 ND1 HIS B 5 9.696 5.188 -6.829 1.00 0.00 N ATOM 390 CD2 HIS B 5 11.673 4.266 -7.177 1.00 0.00 C ATOM 391 CE1 HIS B 5 10.555 5.699 -5.934 1.00 0.00 C ATOM 392 NE2 HIS B 5 11.780 5.171 -6.110 1.00 0.00 N ATOM 0 H HIS B 5 10.210 1.055 -7.069 1.00 0.00 H new ATOM 0 HA HIS B 5 8.505 2.366 -7.580 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.614 3.355 -9.509 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.083 4.183 -9.298 1.00 0.00 H new ATOM 0 HD1 HIS B 5 8.709 5.430 -6.913 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.473 3.664 -7.582 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.300 6.429 -5.180 1.00 0.00 H new ATOM 400 N LEU B 6 7.443 0.616 -9.297 1.00 0.00 N ATOM 401 CA LEU B 6 6.489 0.016 -10.234 1.00 0.00 C ATOM 402 C LEU B 6 5.285 0.954 -10.418 1.00 0.00 C ATOM 403 O LEU B 6 4.598 1.294 -9.455 1.00 0.00 O ATOM 404 CB LEU B 6 6.049 -1.383 -9.750 1.00 0.00 C ATOM 405 CG LEU B 6 7.126 -2.475 -9.596 1.00 0.00 C ATOM 406 CD1 LEU B 6 8.170 -2.472 -10.715 1.00 0.00 C ATOM 407 CD2 LEU B 6 7.849 -2.407 -8.251 1.00 0.00 C ATOM 0 H LEU B 6 7.525 0.101 -8.420 1.00 0.00 H new ATOM 0 HA LEU B 6 6.973 -0.116 -11.201 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.558 -1.262 -8.784 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.296 -1.754 -10.446 1.00 0.00 H new ATOM 0 HG LEU B 6 6.563 -3.406 -9.656 1.00 0.00 H new ATOM 0 HD11 LEU B 6 8.894 -3.267 -10.539 1.00 0.00 H new ATOM 0 HD12 LEU B 6 7.677 -2.636 -11.673 1.00 0.00 H new ATOM 0 HD13 LEU B 6 8.683 -1.511 -10.731 1.00 0.00 H new ATOM 0 HD21 LEU B 6 8.596 -3.199 -8.199 1.00 0.00 H new ATOM 0 HD22 LEU B 6 8.340 -1.439 -8.150 1.00 0.00 H new ATOM 0 HD23 LEU B 6 7.128 -2.534 -7.444 1.00 0.00 H new ATOM 419 N CYS B 7 5.038 1.373 -11.658 1.00 0.00 N ATOM 420 CA CYS B 7 4.039 2.379 -12.018 1.00 0.00 C ATOM 421 C CYS B 7 3.291 1.990 -13.308 1.00 0.00 C ATOM 422 O CYS B 7 3.889 1.408 -14.215 1.00 0.00 O ATOM 423 CB CYS B 7 4.755 3.728 -12.181 1.00 0.00 C ATOM 424 SG CYS B 7 3.797 5.172 -11.653 1.00 0.00 S ATOM 0 H CYS B 7 5.544 1.010 -12.466 1.00 0.00 H new ATOM 0 HA CYS B 7 3.289 2.449 -11.230 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.685 3.700 -11.613 1.00 0.00 H new ATOM 0 HB3 CYS B 7 5.026 3.854 -13.229 1.00 0.00 H new ATOM 429 N GLY B 8 1.995 2.305 -13.399 1.00 0.00 N ATOM 430 CA GLY B 8 1.168 1.991 -14.572 1.00 0.00 C ATOM 431 C GLY B 8 1.144 0.489 -14.892 1.00 0.00 C ATOM 432 O GLY B 8 0.880 -0.334 -14.013 1.00 0.00 O ATOM 0 H GLY B 8 1.486 2.787 -12.658 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.150 2.338 -14.397 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.547 2.537 -15.436 1.00 0.00 H new ATOM 436 N SER B 9 1.488 0.131 -16.131 1.00 0.00 N ATOM 437 CA SER B 9 1.645 -1.260 -16.596 1.00 0.00 C ATOM 438 C SER B 9 2.564 -2.111 -15.711 1.00 0.00 C ATOM 439 O SER B 9 2.309 -3.301 -15.524 1.00 0.00 O ATOM 440 CB SER B 9 2.211 -1.270 -18.023 1.00 0.00 C ATOM 441 OG SER B 9 3.298 -0.362 -18.155 1.00 0.00 O ATOM 0 H SER B 9 1.672 0.816 -16.864 1.00 0.00 H new ATOM 0 HA SER B 9 0.649 -1.701 -16.553 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.542 -2.277 -18.278 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.425 -1.005 -18.730 1.00 0.00 H new ATOM 0 HG SER B 9 3.639 -0.391 -19.073 1.00 0.00 H new ATOM 447 N HIS B 10 3.596 -1.514 -15.109 1.00 0.00 N ATOM 448 CA HIS B 10 4.532 -2.216 -14.225 1.00 0.00 C ATOM 449 C HIS B 10 3.927 -2.515 -12.848 1.00 0.00 C ATOM 450 O HIS B 10 4.285 -3.512 -12.221 1.00 0.00 O ATOM 451 CB HIS B 10 5.812 -1.386 -14.090 1.00 0.00 C ATOM 452 CG HIS B 10 6.370 -0.951 -15.419 1.00 0.00 C ATOM 453 ND1 HIS B 10 6.279 0.304 -15.973 1.00 0.00 N ATOM 454 CD2 HIS B 10 6.932 -1.774 -16.354 1.00 0.00 C ATOM 455 CE1 HIS B 10 6.792 0.244 -17.214 1.00 0.00 C ATOM 456 NE2 HIS B 10 7.214 -1.005 -17.492 1.00 0.00 N ATOM 0 H HIS B 10 3.808 -0.523 -15.222 1.00 0.00 H new ATOM 0 HA HIS B 10 4.763 -3.182 -14.674 1.00 0.00 H new ATOM 0 HB2 HIS B 10 5.606 -0.505 -13.482 1.00 0.00 H new ATOM 0 HB3 HIS B 10 6.564 -1.970 -13.559 1.00 0.00 H new ATOM 0 HD2 HIS B 10 7.125 -2.830 -16.237 1.00 0.00 H new ATOM 0 HE1 HIS B 10 6.857 1.081 -17.894 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.651 -1.326 -18.356 1.00 0.00 H new ATOM 464 N LEU B 11 2.977 -1.692 -12.386 1.00 0.00 N ATOM 465 CA LEU B 11 2.236 -1.932 -11.145 1.00 0.00 C ATOM 466 C LEU B 11 1.133 -2.981 -11.358 1.00 0.00 C ATOM 467 O LEU B 11 0.916 -3.819 -10.488 1.00 0.00 O ATOM 468 CB LEU B 11 1.721 -0.586 -10.603 1.00 0.00 C ATOM 469 CG LEU B 11 1.146 -0.616 -9.174 1.00 0.00 C ATOM 470 CD1 LEU B 11 2.044 -1.340 -8.170 1.00 0.00 C ATOM 471 CD2 LEU B 11 0.971 0.829 -8.699 1.00 0.00 C ATOM 0 H LEU B 11 2.701 -0.836 -12.867 1.00 0.00 H new ATOM 0 HA LEU B 11 2.891 -2.358 -10.385 1.00 0.00 H new ATOM 0 HB2 LEU B 11 2.540 0.133 -10.630 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.949 -0.215 -11.278 1.00 0.00 H new ATOM 0 HG LEU B 11 0.203 -1.162 -9.218 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.577 -1.322 -7.185 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.184 -2.374 -8.487 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.012 -0.841 -8.121 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.564 0.833 -7.688 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.937 1.333 -8.703 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.286 1.351 -9.367 1.00 0.00 H new ATOM 483 N VAL B 12 0.513 -3.002 -12.544 1.00 0.00 N ATOM 484 CA VAL B 12 -0.397 -4.079 -12.986 1.00 0.00 C ATOM 485 C VAL B 12 0.360 -5.411 -13.077 1.00 0.00 C ATOM 486 O VAL B 12 -0.116 -6.431 -12.577 1.00 0.00 O ATOM 487 CB VAL B 12 -1.040 -3.716 -14.341 1.00 0.00 C ATOM 488 CG1 VAL B 12 -1.877 -4.843 -14.957 1.00 0.00 C ATOM 489 CG2 VAL B 12 -1.955 -2.500 -14.175 1.00 0.00 C ATOM 0 H VAL B 12 0.627 -2.263 -13.238 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.194 -4.190 -12.251 1.00 0.00 H new ATOM 0 HB VAL B 12 -0.205 -3.514 -15.012 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.294 -4.509 -15.907 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.245 -5.715 -15.125 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.687 -5.107 -14.278 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.405 -2.250 -15.136 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.740 -2.731 -13.455 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.372 -1.652 -13.816 1.00 0.00 H new ATOM 499 N GLU B 13 1.570 -5.401 -13.643 1.00 0.00 N ATOM 500 CA GLU B 13 2.457 -6.567 -13.713 1.00 0.00 C ATOM 501 C GLU B 13 2.873 -7.056 -12.313 1.00 0.00 C ATOM 502 O GLU B 13 2.847 -8.261 -12.063 1.00 0.00 O ATOM 503 CB GLU B 13 3.664 -6.215 -14.597 1.00 0.00 C ATOM 504 CG GLU B 13 4.685 -7.353 -14.714 1.00 0.00 C ATOM 505 CD GLU B 13 5.730 -7.048 -15.810 1.00 0.00 C ATOM 506 OE1 GLU B 13 6.705 -6.306 -15.539 1.00 0.00 O ATOM 507 OE2 GLU B 13 5.585 -7.551 -16.953 1.00 0.00 O ATOM 0 H GLU B 13 1.969 -4.567 -14.074 1.00 0.00 H new ATOM 0 HA GLU B 13 1.924 -7.403 -14.165 1.00 0.00 H new ATOM 0 HB2 GLU B 13 3.310 -5.950 -15.593 1.00 0.00 H new ATOM 0 HB3 GLU B 13 4.159 -5.333 -14.190 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.187 -7.496 -13.757 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.171 -8.286 -14.946 1.00 0.00 H new ATOM 514 N ALA B 14 3.178 -6.151 -11.373 1.00 0.00 N ATOM 515 CA ALA B 14 3.481 -6.530 -9.992 1.00 0.00 C ATOM 516 C ALA B 14 2.257 -7.092 -9.245 1.00 0.00 C ATOM 517 O ALA B 14 2.386 -8.063 -8.499 1.00 0.00 O ATOM 518 CB ALA B 14 4.069 -5.323 -9.263 1.00 0.00 C ATOM 0 H ALA B 14 3.221 -5.147 -11.548 1.00 0.00 H new ATOM 0 HA ALA B 14 4.211 -7.339 -10.014 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.298 -5.596 -8.233 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.982 -5.004 -9.765 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.347 -4.507 -9.270 1.00 0.00 H new ATOM 524 N LEU B 15 1.056 -6.549 -9.481 1.00 0.00 N ATOM 525 CA LEU B 15 -0.177 -7.107 -8.920 1.00 0.00 C ATOM 526 C LEU B 15 -0.457 -8.507 -9.478 1.00 0.00 C ATOM 527 O LEU B 15 -0.788 -9.408 -8.715 1.00 0.00 O ATOM 528 CB LEU B 15 -1.378 -6.162 -9.149 1.00 0.00 C ATOM 529 CG LEU B 15 -2.182 -5.806 -7.879 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.565 -7.018 -7.024 1.00 0.00 C ATOM 531 CD2 LEU B 15 -1.399 -4.817 -7.022 1.00 0.00 C ATOM 0 H LEU B 15 0.914 -5.721 -10.059 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.035 -7.202 -7.844 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.014 -5.239 -9.600 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.052 -6.625 -9.870 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.113 -5.363 -8.233 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.127 -6.685 -6.152 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.179 -7.699 -7.613 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.662 -7.534 -6.698 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.975 -4.573 -6.129 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.448 -5.262 -6.730 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.213 -3.908 -7.594 1.00 0.00 H new ATOM 543 N TYR B 16 -0.249 -8.729 -10.779 1.00 0.00 N ATOM 544 CA TYR B 16 -0.371 -10.054 -11.398 1.00 0.00 C ATOM 545 C TYR B 16 0.677 -11.054 -10.879 1.00 0.00 C ATOM 546 O TYR B 16 0.355 -12.223 -10.657 1.00 0.00 O ATOM 547 CB TYR B 16 -0.299 -9.910 -12.923 1.00 0.00 C ATOM 548 CG TYR B 16 -0.469 -11.227 -13.660 1.00 0.00 C ATOM 549 CD1 TYR B 16 -1.739 -11.838 -13.713 1.00 0.00 C ATOM 550 CD2 TYR B 16 0.642 -11.860 -14.255 1.00 0.00 C ATOM 551 CE1 TYR B 16 -1.898 -13.079 -14.361 1.00 0.00 C ATOM 552 CE2 TYR B 16 0.484 -13.099 -14.905 1.00 0.00 C ATOM 553 CZ TYR B 16 -0.786 -13.715 -14.958 1.00 0.00 C ATOM 554 OH TYR B 16 -0.951 -14.920 -15.569 1.00 0.00 O ATOM 0 H TYR B 16 0.010 -7.993 -11.436 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.339 -10.468 -11.117 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.072 -9.215 -13.252 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.661 -9.471 -13.195 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.590 -11.354 -13.257 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.615 -11.394 -14.212 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.871 -13.545 -14.402 1.00 0.00 H new ATOM 0 HE2 TYR B 16 1.336 -13.579 -15.364 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.092 -15.224 -15.930 1.00 0.00 H new ATOM 564 N LEU B 17 1.909 -10.607 -10.605 1.00 0.00 N ATOM 565 CA LEU B 17 2.973 -11.435 -10.021 1.00 0.00 C ATOM 566 C LEU B 17 2.602 -11.956 -8.618 1.00 0.00 C ATOM 567 O LEU B 17 2.969 -13.076 -8.260 1.00 0.00 O ATOM 568 CB LEU B 17 4.270 -10.598 -10.006 1.00 0.00 C ATOM 569 CG LEU B 17 5.517 -11.305 -9.448 1.00 0.00 C ATOM 570 CD1 LEU B 17 5.928 -12.524 -10.280 1.00 0.00 C ATOM 571 CD2 LEU B 17 6.691 -10.321 -9.431 1.00 0.00 C ATOM 0 H LEU B 17 2.199 -9.646 -10.785 1.00 0.00 H new ATOM 0 HA LEU B 17 3.118 -12.328 -10.628 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.484 -10.276 -11.025 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.092 -9.698 -9.418 1.00 0.00 H new ATOM 0 HG LEU B 17 5.266 -11.648 -8.444 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.813 -12.983 -9.840 1.00 0.00 H new ATOM 0 HD12 LEU B 17 5.113 -13.247 -10.293 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.151 -12.210 -11.300 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.577 -10.818 -9.036 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.891 -9.975 -10.445 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.442 -9.468 -8.800 1.00 0.00 H new ATOM 583 N VAL B 18 1.844 -11.168 -7.846 1.00 0.00 N ATOM 584 CA VAL B 18 1.387 -11.505 -6.484 1.00 0.00 C ATOM 585 C VAL B 18 0.030 -12.228 -6.465 1.00 0.00 C ATOM 586 O VAL B 18 -0.145 -13.186 -5.706 1.00 0.00 O ATOM 587 CB VAL B 18 1.373 -10.214 -5.634 1.00 0.00 C ATOM 588 CG1 VAL B 18 0.662 -10.373 -4.286 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.817 -9.781 -5.350 1.00 0.00 C ATOM 0 H VAL B 18 1.520 -10.252 -8.156 1.00 0.00 H new ATOM 0 HA VAL B 18 2.087 -12.219 -6.050 1.00 0.00 H new ATOM 0 HB VAL B 18 0.824 -9.473 -6.215 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.692 -9.427 -3.745 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -0.375 -10.662 -4.454 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.163 -11.143 -3.699 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.813 -8.871 -4.751 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.333 -10.571 -4.805 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.332 -9.593 -6.292 1.00 0.00 H new ATOM 599 N CYS B 19 -0.923 -11.798 -7.294 1.00 0.00 N ATOM 600 CA CYS B 19 -2.325 -12.229 -7.263 1.00 0.00 C ATOM 601 C CYS B 19 -2.683 -13.323 -8.287 1.00 0.00 C ATOM 602 O CYS B 19 -3.652 -14.063 -8.099 1.00 0.00 O ATOM 603 CB CYS B 19 -3.186 -10.977 -7.480 1.00 0.00 C ATOM 604 SG CYS B 19 -4.950 -11.166 -7.125 1.00 0.00 S ATOM 0 H CYS B 19 -0.736 -11.118 -8.030 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.515 -12.696 -6.296 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -2.792 -10.175 -6.855 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -3.075 -10.657 -8.516 1.00 0.00 H new ATOM 609 N GLY B 20 -1.916 -13.445 -9.376 1.00 0.00 N ATOM 610 CA GLY B 20 -2.194 -14.375 -10.477 1.00 0.00 C ATOM 611 C GLY B 20 -3.541 -14.115 -11.161 1.00 0.00 C ATOM 612 O GLY B 20 -3.973 -12.972 -11.318 1.00 0.00 O ATOM 0 H GLY B 20 -1.071 -12.892 -9.520 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.397 -14.300 -11.217 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.179 -15.396 -10.095 1.00 0.00 H new ATOM 616 N GLU B 21 -4.229 -15.190 -11.548 1.00 0.00 N ATOM 617 CA GLU B 21 -5.514 -15.156 -12.270 1.00 0.00 C ATOM 618 C GLU B 21 -6.741 -14.780 -11.408 1.00 0.00 C ATOM 619 O GLU B 21 -7.864 -14.737 -11.914 1.00 0.00 O ATOM 620 CB GLU B 21 -5.723 -16.489 -13.013 1.00 0.00 C ATOM 621 CG GLU B 21 -5.915 -17.688 -12.075 1.00 0.00 C ATOM 622 CD GLU B 21 -6.117 -18.991 -12.868 1.00 0.00 C ATOM 623 OE1 GLU B 21 -5.111 -19.647 -13.237 1.00 0.00 O ATOM 624 OE2 GLU B 21 -7.283 -19.381 -13.119 1.00 0.00 O ATOM 0 H GLU B 21 -3.903 -16.139 -11.365 1.00 0.00 H new ATOM 0 HA GLU B 21 -5.441 -14.338 -12.986 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -6.595 -16.402 -13.662 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -4.864 -16.676 -13.657 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -5.046 -17.787 -11.425 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -6.777 -17.514 -11.431 1.00 0.00 H new ATOM 631 N ARG B 22 -6.553 -14.509 -10.104 1.00 0.00 N ATOM 632 CA ARG B 22 -7.644 -14.291 -9.129 1.00 0.00 C ATOM 633 C ARG B 22 -8.290 -12.895 -9.185 1.00 0.00 C ATOM 634 O ARG B 22 -9.282 -12.660 -8.492 1.00 0.00 O ATOM 635 CB ARG B 22 -7.152 -14.640 -7.708 1.00 0.00 C ATOM 636 CG ARG B 22 -6.468 -16.015 -7.565 1.00 0.00 C ATOM 637 CD ARG B 22 -7.338 -17.180 -8.057 1.00 0.00 C ATOM 638 NE ARG B 22 -6.634 -18.468 -7.914 1.00 0.00 N ATOM 639 CZ ARG B 22 -6.944 -19.608 -8.507 1.00 0.00 C ATOM 640 NH1 ARG B 22 -7.962 -19.717 -9.314 1.00 0.00 N ATOM 641 NH2 ARG B 22 -6.229 -20.675 -8.297 1.00 0.00 N ATOM 0 H ARG B 22 -5.625 -14.433 -9.688 1.00 0.00 H new ATOM 0 HA ARG B 22 -8.450 -14.967 -9.414 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -6.452 -13.869 -7.384 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -8.003 -14.604 -7.028 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -5.533 -16.008 -8.125 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -6.212 -16.179 -6.518 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -8.269 -17.207 -7.491 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -7.605 -17.022 -9.102 1.00 0.00 H new ATOM 0 HE ARG B 22 -5.824 -18.480 -7.294 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -8.550 -18.906 -9.506 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -8.171 -20.613 -9.754 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -5.424 -20.635 -7.672 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -6.474 -21.552 -8.758 1.00 0.00 H new ATOM 655 N GLY B 23 -7.764 -12.001 -10.029 1.00 0.00 N ATOM 656 CA GLY B 23 -8.277 -10.645 -10.264 1.00 0.00 C ATOM 657 C GLY B 23 -7.906 -9.643 -9.167 1.00 0.00 C ATOM 658 O GLY B 23 -7.799 -9.999 -7.992 1.00 0.00 O ATOM 0 H GLY B 23 -6.937 -12.209 -10.589 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.894 -10.283 -11.218 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.363 -10.688 -10.351 1.00 0.00 H new ATOM 662 N PHE B 24 -7.694 -8.382 -9.545 1.00 0.00 N ATOM 663 CA PHE B 24 -7.270 -7.313 -8.634 1.00 0.00 C ATOM 664 C PHE B 24 -7.838 -5.937 -9.018 1.00 0.00 C ATOM 665 O PHE B 24 -8.231 -5.698 -10.163 1.00 0.00 O ATOM 666 CB PHE B 24 -5.739 -7.290 -8.527 1.00 0.00 C ATOM 667 CG PHE B 24 -4.987 -7.259 -9.844 1.00 0.00 C ATOM 668 CD1 PHE B 24 -4.784 -6.041 -10.523 1.00 0.00 C ATOM 669 CD2 PHE B 24 -4.476 -8.454 -10.390 1.00 0.00 C ATOM 670 CE1 PHE B 24 -4.071 -6.018 -11.734 1.00 0.00 C ATOM 671 CE2 PHE B 24 -3.764 -8.430 -11.599 1.00 0.00 C ATOM 672 CZ PHE B 24 -3.560 -7.214 -12.270 1.00 0.00 C ATOM 0 H PHE B 24 -7.813 -8.067 -10.508 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.686 -7.536 -7.651 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.447 -6.417 -7.943 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.419 -8.169 -7.968 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.177 -5.123 -10.112 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.633 -9.391 -9.876 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.916 -5.083 -12.252 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.373 -9.347 -12.013 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.010 -7.197 -13.199 1.00 0.00 H new ATOM 682 N PHE B 25 -7.869 -5.027 -8.037 1.00 0.00 N ATOM 683 CA PHE B 25 -8.556 -3.732 -8.090 1.00 0.00 C ATOM 684 C PHE B 25 -7.611 -2.568 -7.729 1.00 0.00 C ATOM 685 O PHE B 25 -7.916 -1.725 -6.884 1.00 0.00 O ATOM 686 CB PHE B 25 -9.815 -3.804 -7.208 1.00 0.00 C ATOM 687 CG PHE B 25 -10.757 -4.936 -7.580 1.00 0.00 C ATOM 688 CD1 PHE B 25 -11.649 -4.783 -8.659 1.00 0.00 C ATOM 689 CD2 PHE B 25 -10.711 -6.157 -6.880 1.00 0.00 C ATOM 690 CE1 PHE B 25 -12.488 -5.849 -9.036 1.00 0.00 C ATOM 691 CE2 PHE B 25 -11.547 -7.223 -7.261 1.00 0.00 C ATOM 692 CZ PHE B 25 -12.438 -7.067 -8.336 1.00 0.00 C ATOM 0 H PHE B 25 -7.396 -5.180 -7.147 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.874 -3.520 -9.111 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.513 -3.922 -6.167 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.352 -2.858 -7.279 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.690 -3.848 -9.197 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.032 -6.276 -6.048 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.171 -5.731 -9.864 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.504 -8.161 -6.727 1.00 0.00 H new ATOM 0 HZ PHE B 25 -13.084 -7.883 -8.625 1.00 0.00 H new ATOM 702 N TYR B 26 -6.425 -2.547 -8.353 1.00 0.00 N ATOM 703 CA TYR B 26 -5.396 -1.526 -8.130 1.00 0.00 C ATOM 704 C TYR B 26 -5.902 -0.112 -8.506 1.00 0.00 C ATOM 705 O TYR B 26 -6.681 0.055 -9.451 1.00 0.00 O ATOM 706 CB TYR B 26 -4.091 -1.931 -8.858 1.00 0.00 C ATOM 707 CG TYR B 26 -3.736 -1.137 -10.109 1.00 0.00 C ATOM 708 CD1 TYR B 26 -4.507 -1.279 -11.280 1.00 0.00 C ATOM 709 CD2 TYR B 26 -2.643 -0.245 -10.100 1.00 0.00 C ATOM 710 CE1 TYR B 26 -4.204 -0.515 -12.426 1.00 0.00 C ATOM 711 CE2 TYR B 26 -2.328 0.512 -11.246 1.00 0.00 C ATOM 712 CZ TYR B 26 -3.110 0.379 -12.415 1.00 0.00 C ATOM 713 OH TYR B 26 -2.812 1.106 -13.527 1.00 0.00 O ATOM 0 H TYR B 26 -6.151 -3.251 -9.038 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.168 -1.471 -7.066 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.265 -1.843 -8.152 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.165 -2.983 -9.132 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.333 -1.975 -11.300 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -2.043 -0.142 -9.208 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -4.810 -0.614 -13.315 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.490 1.193 -11.231 1.00 0.00 H new ATOM 0 HH TYR B 26 -2.032 1.671 -13.349 1.00 0.00 H new