USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 340 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 Single : A 5 GLN :FLIP amide:sc= -0.282 F(o=-2.8!,f=-0.28) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.012 USER MOD Single : A 9 SER OG : rot 180:sc= -1.42! 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 15 GLN :FLIP amide:sc= -1.57 F(o=-6.1!,f=-1.6) USER MOD Single : A 18 ASN :FLIP amide:sc= -1.98 F(o=-3.8!,f=-2) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -3.93! C(o=-3.9!,f=-11!) USER MOD Single : B 24 ASN : amide:sc= -1.82! C(o=-1.8!,f=-5.1!) USER MOD Single : B 25 GLN : amide:sc= -2.23 K(o=-2.2,f=-3.7!) USER MOD Single : B 26 HIS : no HD1:sc= -8.09! C(o=-8.1!,f=-8.8!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 45 TYR OH : rot 180:sc= -0.766 USER MOD Single : B 47 TYR OH : rot 180:sc= -1.18 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.496 3.088 0.055 1.00 0.00 N ATOM 11 CA ILE A 2 -5.029 3.218 -0.163 1.00 0.00 C ATOM 12 C ILE A 2 -4.755 4.297 -1.212 1.00 0.00 C ATOM 13 O ILE A 2 -3.758 4.990 -1.165 1.00 0.00 O ATOM 14 CB ILE A 2 -4.475 1.869 -0.641 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.954 1.978 -0.816 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.126 1.473 -1.973 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.321 0.595 -1.071 1.00 0.00 C ATOM 0 HA ILE A 2 -4.541 3.504 0.769 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.703 1.103 0.101 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.728 2.643 -1.649 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.514 2.423 0.076 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.726 0.514 -2.303 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.205 1.389 -1.840 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.911 2.234 -2.723 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.243 0.705 -1.191 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.527 -0.061 -0.225 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.745 0.162 -1.977 1.00 0.00 H new ATOM 29 N VAL A 3 -5.635 4.437 -2.159 1.00 0.00 N ATOM 30 CA VAL A 3 -5.451 5.454 -3.223 1.00 0.00 C ATOM 31 C VAL A 3 -5.350 6.842 -2.606 1.00 0.00 C ATOM 32 O VAL A 3 -4.605 7.685 -3.057 1.00 0.00 O ATOM 33 CB VAL A 3 -6.672 5.415 -4.135 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.381 6.209 -5.395 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.987 3.967 -4.501 1.00 0.00 C ATOM 0 H VAL A 3 -6.486 3.881 -2.241 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.539 5.241 -3.780 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.529 5.851 -3.621 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.252 6.184 -6.050 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.156 7.242 -5.130 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.526 5.772 -5.911 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.860 3.938 -5.153 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.133 3.528 -5.018 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.193 3.399 -3.594 1.00 0.00 H new ATOM 45 N GLU A 4 -6.119 7.086 -1.598 1.00 0.00 N ATOM 46 CA GLU A 4 -6.110 8.430 -0.959 1.00 0.00 C ATOM 47 C GLU A 4 -4.780 8.686 -0.251 1.00 0.00 C ATOM 48 O GLU A 4 -4.209 9.751 -0.348 1.00 0.00 O ATOM 49 CB GLU A 4 -7.246 8.499 0.059 1.00 0.00 C ATOM 50 CG GLU A 4 -8.591 8.236 -0.640 1.00 0.00 C ATOM 51 CD GLU A 4 -9.136 9.539 -1.237 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.288 10.491 -0.490 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.392 9.559 -2.429 1.00 0.00 O ATOM 0 H GLU A 4 -6.761 6.412 -1.180 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.242 9.189 -1.730 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.085 7.763 0.847 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.260 9.479 0.536 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.462 7.492 -1.426 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.306 7.826 0.073 1.00 0.00 H new ATOM 60 N GLN A 5 -4.298 7.731 0.482 1.00 0.00 N ATOM 61 CA GLN A 5 -3.020 7.935 1.226 1.00 0.00 C ATOM 62 C GLN A 5 -1.802 7.856 0.291 1.00 0.00 C ATOM 63 O GLN A 5 -0.793 8.487 0.534 1.00 0.00 O ATOM 64 CB GLN A 5 -2.893 6.859 2.309 1.00 0.00 C ATOM 65 CG GLN A 5 -1.827 7.273 3.328 1.00 0.00 C ATOM 66 CD GLN A 5 -2.399 8.346 4.249 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.603 8.790 4.031 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -1.746 8.784 5.176 1.00 0.00 N flip ATOM 0 H GLN A 5 -4.729 6.815 0.602 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.041 8.929 1.672 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.851 6.718 2.808 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.626 5.904 1.856 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.510 6.408 3.911 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.944 7.652 2.814 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.803 8.435 5.345 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.141 9.501 5.785 1.00 0.00 H new ATOM 77 N CYS A 6 -1.859 7.064 -0.751 1.00 0.00 N ATOM 78 CA CYS A 6 -0.680 6.927 -1.654 1.00 0.00 C ATOM 79 C CYS A 6 -0.758 7.880 -2.854 1.00 0.00 C ATOM 80 O CYS A 6 0.255 8.274 -3.393 1.00 0.00 O ATOM 81 CB CYS A 6 -0.641 5.493 -2.152 1.00 0.00 C ATOM 82 SG CYS A 6 -0.914 4.369 -0.760 1.00 0.00 S ATOM 0 H CYS A 6 -2.672 6.507 -1.013 1.00 0.00 H new ATOM 0 HA CYS A 6 0.221 7.183 -1.097 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.405 5.339 -2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.321 5.284 -2.620 1.00 0.00 H new ATOM 87 N CYS A 7 -1.931 8.250 -3.295 1.00 0.00 N ATOM 88 CA CYS A 7 -2.019 9.174 -4.474 1.00 0.00 C ATOM 89 C CYS A 7 -2.037 10.621 -3.990 1.00 0.00 C ATOM 90 O CYS A 7 -1.146 11.394 -4.283 1.00 0.00 O ATOM 91 CB CYS A 7 -3.294 8.879 -5.271 1.00 0.00 C ATOM 92 SG CYS A 7 -3.237 9.699 -6.895 1.00 0.00 S ATOM 0 H CYS A 7 -2.825 7.959 -2.899 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.153 9.020 -5.117 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.405 7.803 -5.404 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.166 9.223 -4.714 1.00 0.00 H new ATOM 97 N THR A 8 -3.032 10.993 -3.241 1.00 0.00 N ATOM 98 CA THR A 8 -3.091 12.380 -2.731 1.00 0.00 C ATOM 99 C THR A 8 -1.812 12.662 -1.960 1.00 0.00 C ATOM 100 O THR A 8 -1.542 13.775 -1.554 1.00 0.00 O ATOM 101 CB THR A 8 -4.276 12.506 -1.777 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.418 11.886 -2.353 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.565 13.975 -1.521 1.00 0.00 C ATOM 0 H THR A 8 -3.808 10.393 -2.961 1.00 0.00 H new ATOM 0 HA THR A 8 -3.201 13.083 -3.557 1.00 0.00 H new ATOM 0 HB THR A 8 -4.038 12.015 -0.833 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.178 11.966 -1.739 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.411 14.066 -0.840 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.689 14.446 -1.076 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.803 14.469 -2.463 1.00 0.00 H new ATOM 111 N SER A 9 -1.042 11.645 -1.724 1.00 0.00 N ATOM 112 CA SER A 9 0.198 11.824 -0.942 1.00 0.00 C ATOM 113 C SER A 9 1.146 10.651 -1.218 1.00 0.00 C ATOM 114 O SER A 9 1.176 10.120 -2.307 1.00 0.00 O ATOM 115 CB SER A 9 -0.202 11.856 0.531 1.00 0.00 C ATOM 116 OG SER A 9 -1.423 12.573 0.662 1.00 0.00 O ATOM 0 H SER A 9 -1.221 10.693 -2.042 1.00 0.00 H new ATOM 0 HA SER A 9 0.713 12.746 -1.214 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.318 10.841 0.912 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.580 12.332 1.123 1.00 0.00 H new ATOM 0 HG SER A 9 -1.688 12.598 1.605 1.00 0.00 H new ATOM 122 N ILE A 10 1.926 10.249 -0.243 1.00 0.00 N ATOM 123 CA ILE A 10 2.881 9.112 -0.439 1.00 0.00 C ATOM 124 C ILE A 10 2.672 8.089 0.681 1.00 0.00 C ATOM 125 O ILE A 10 2.429 8.441 1.818 1.00 0.00 O ATOM 126 CB ILE A 10 4.312 9.654 -0.389 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.468 10.750 -1.440 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.315 8.536 -0.686 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.754 11.528 -1.175 1.00 0.00 C ATOM 0 H ILE A 10 1.942 10.664 0.689 1.00 0.00 H new ATOM 0 HA ILE A 10 2.708 8.633 -1.403 1.00 0.00 H new ATOM 0 HB ILE A 10 4.505 10.053 0.607 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.494 10.311 -2.437 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.611 11.422 -1.410 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.328 8.936 -0.647 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.208 7.745 0.056 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.123 8.130 -1.679 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.867 12.311 -1.925 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.709 11.979 -0.184 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.606 10.851 -1.227 1.00 0.00 H new ATOM 141 N CYS A 11 2.762 6.822 0.361 1.00 0.00 N ATOM 142 CA CYS A 11 2.566 5.753 1.393 1.00 0.00 C ATOM 143 C CYS A 11 3.909 5.103 1.729 1.00 0.00 C ATOM 144 O CYS A 11 4.917 5.377 1.108 1.00 0.00 O ATOM 145 CB CYS A 11 1.626 4.682 0.835 1.00 0.00 C ATOM 146 SG CYS A 11 -0.071 5.306 0.819 1.00 0.00 S ATOM 0 H CYS A 11 2.964 6.478 -0.578 1.00 0.00 H new ATOM 0 HA CYS A 11 2.140 6.197 2.293 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.932 4.407 -0.174 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.686 3.780 1.443 1.00 0.00 H new ATOM 151 N SER A 12 3.918 4.228 2.705 1.00 0.00 N ATOM 152 CA SER A 12 5.178 3.524 3.102 1.00 0.00 C ATOM 153 C SER A 12 4.991 2.023 2.888 1.00 0.00 C ATOM 154 O SER A 12 3.908 1.494 3.038 1.00 0.00 O ATOM 155 CB SER A 12 5.474 3.797 4.577 1.00 0.00 C ATOM 156 OG SER A 12 5.856 5.157 4.733 1.00 0.00 O ATOM 0 H SER A 12 3.096 3.968 3.250 1.00 0.00 H new ATOM 0 HA SER A 12 6.010 3.885 2.498 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.594 3.582 5.183 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.270 3.141 4.928 1.00 0.00 H new ATOM 0 HG SER A 12 6.045 5.337 5.677 1.00 0.00 H new ATOM 162 N LEU A 13 6.040 1.337 2.527 1.00 0.00 N ATOM 163 CA LEU A 13 5.944 -0.126 2.287 1.00 0.00 C ATOM 164 C LEU A 13 5.116 -0.792 3.392 1.00 0.00 C ATOM 165 O LEU A 13 4.398 -1.737 3.151 1.00 0.00 O ATOM 166 CB LEU A 13 7.375 -0.703 2.272 1.00 0.00 C ATOM 167 CG LEU A 13 7.505 -1.832 1.238 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.297 -1.287 -0.192 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.902 -2.451 1.367 1.00 0.00 C ATOM 0 H LEU A 13 6.969 1.734 2.387 1.00 0.00 H new ATOM 0 HA LEU A 13 5.451 -0.319 1.334 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.087 0.089 2.042 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.628 -1.082 3.262 1.00 0.00 H new ATOM 0 HG LEU A 13 6.741 -2.587 1.424 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.393 -2.102 -0.909 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.303 -0.848 -0.273 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.048 -0.526 -0.404 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.012 -3.255 0.640 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.657 -1.687 1.181 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.031 -2.851 2.373 1.00 0.00 H new ATOM 181 N TYR A 14 5.203 -0.313 4.598 1.00 0.00 N ATOM 182 CA TYR A 14 4.406 -0.951 5.684 1.00 0.00 C ATOM 183 C TYR A 14 2.918 -0.786 5.357 1.00 0.00 C ATOM 184 O TYR A 14 2.111 -1.653 5.628 1.00 0.00 O ATOM 185 CB TYR A 14 4.768 -0.306 7.047 1.00 0.00 C ATOM 186 CG TYR A 14 3.625 0.530 7.588 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.709 1.919 7.573 1.00 0.00 C ATOM 188 CD2 TYR A 14 2.491 -0.096 8.106 1.00 0.00 C ATOM 189 CE1 TYR A 14 2.659 2.693 8.079 1.00 0.00 C ATOM 190 CE2 TYR A 14 1.437 0.670 8.612 1.00 0.00 C ATOM 191 CZ TYR A 14 1.520 2.067 8.601 1.00 0.00 C ATOM 192 OH TYR A 14 0.482 2.826 9.101 1.00 0.00 O ATOM 0 H TYR A 14 5.781 0.479 4.879 1.00 0.00 H new ATOM 0 HA TYR A 14 4.633 -2.015 5.755 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.020 -1.087 7.764 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.654 0.319 6.931 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.587 2.401 7.170 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.427 -1.174 8.116 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.727 3.771 8.067 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.559 0.184 9.011 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.230 2.235 9.422 1.00 0.00 H new ATOM 202 N GLN A 15 2.556 0.320 4.773 1.00 0.00 N ATOM 203 CA GLN A 15 1.133 0.539 4.428 1.00 0.00 C ATOM 204 C GLN A 15 0.814 -0.284 3.184 1.00 0.00 C ATOM 205 O GLN A 15 -0.266 -0.808 3.032 1.00 0.00 O ATOM 206 CB GLN A 15 0.890 2.017 4.124 1.00 0.00 C ATOM 207 CG GLN A 15 1.459 2.886 5.244 1.00 0.00 C ATOM 208 CD GLN A 15 1.359 4.354 4.836 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.863 4.655 3.669 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 1.734 5.235 5.585 1.00 0.00 N flip ATOM 0 H GLN A 15 3.187 1.080 4.521 1.00 0.00 H new ATOM 0 HA GLN A 15 0.499 0.240 5.263 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.357 2.282 3.175 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.179 2.203 4.017 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.909 2.714 6.169 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.498 2.619 5.436 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.122 4.997 6.498 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.661 6.212 5.301 1.00 0.00 H new ATOM 219 N LEU A 16 1.758 -0.390 2.290 1.00 0.00 N ATOM 220 CA LEU A 16 1.538 -1.168 1.047 1.00 0.00 C ATOM 221 C LEU A 16 1.476 -2.659 1.388 1.00 0.00 C ATOM 222 O LEU A 16 0.561 -3.358 0.999 1.00 0.00 O ATOM 223 CB LEU A 16 2.717 -0.883 0.096 1.00 0.00 C ATOM 224 CG LEU A 16 2.289 -0.963 -1.379 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.154 0.036 -1.677 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.505 -0.665 -2.282 1.00 0.00 C ATOM 0 H LEU A 16 2.681 0.035 2.372 1.00 0.00 H new ATOM 0 HA LEU A 16 0.600 -0.884 0.570 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.122 0.107 0.304 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.517 -1.600 0.282 1.00 0.00 H new ATOM 0 HG LEU A 16 1.918 -1.968 -1.582 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.869 -0.040 -2.726 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.293 -0.194 -1.050 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.496 1.049 -1.466 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.204 -0.721 -3.328 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.882 0.335 -2.066 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.289 -1.398 -2.090 1.00 0.00 H new ATOM 238 N GLU A 17 2.437 -3.147 2.119 1.00 0.00 N ATOM 239 CA GLU A 17 2.424 -4.589 2.491 1.00 0.00 C ATOM 240 C GLU A 17 1.161 -4.863 3.300 1.00 0.00 C ATOM 241 O GLU A 17 0.647 -5.963 3.343 1.00 0.00 O ATOM 242 CB GLU A 17 3.644 -4.907 3.364 1.00 0.00 C ATOM 243 CG GLU A 17 4.935 -4.604 2.594 1.00 0.00 C ATOM 244 CD GLU A 17 6.099 -4.408 3.574 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.867 -4.492 4.769 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.204 -4.181 3.110 1.00 0.00 O ATOM 0 H GLU A 17 3.229 -2.612 2.475 1.00 0.00 H new ATOM 0 HA GLU A 17 2.449 -5.204 1.591 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.610 -4.316 4.279 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.626 -5.956 3.660 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.160 -5.422 1.909 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.804 -3.707 1.988 1.00 0.00 H new ATOM 253 N ASN A 18 0.677 -3.850 3.954 1.00 0.00 N ATOM 254 CA ASN A 18 -0.543 -3.987 4.798 1.00 0.00 C ATOM 255 C ASN A 18 -1.751 -4.396 3.928 1.00 0.00 C ATOM 256 O ASN A 18 -2.609 -5.135 4.368 1.00 0.00 O ATOM 257 CB ASN A 18 -0.787 -2.626 5.492 1.00 0.00 C ATOM 258 CG ASN A 18 -0.453 -2.692 6.975 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.179 -1.697 7.520 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 -0.770 -3.656 7.643 1.00 0.00 N flip ATOM 0 H ASN A 18 1.081 -2.914 3.941 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.409 -4.766 5.549 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.179 -1.858 5.014 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.829 -2.332 5.365 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.266 -4.435 7.211 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.540 -3.686 8.636 1.00 0.00 H new ATOM 267 N TYR A 19 -1.829 -3.938 2.701 1.00 0.00 N ATOM 268 CA TYR A 19 -2.989 -4.331 1.836 1.00 0.00 C ATOM 269 C TYR A 19 -2.700 -5.682 1.186 1.00 0.00 C ATOM 270 O TYR A 19 -3.533 -6.243 0.502 1.00 0.00 O ATOM 271 CB TYR A 19 -3.210 -3.281 0.743 1.00 0.00 C ATOM 272 CG TYR A 19 -3.602 -1.968 1.378 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.924 -1.742 1.785 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.637 -0.977 1.560 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.274 -0.520 2.378 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.984 0.244 2.151 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.303 0.472 2.562 1.00 0.00 C ATOM 278 OH TYR A 19 -4.646 1.674 3.146 1.00 0.00 O ATOM 0 H TYR A 19 -1.149 -3.316 2.264 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.886 -4.400 2.452 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.301 -3.156 0.155 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.990 -3.613 0.057 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.672 -2.508 1.642 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.619 -1.152 1.244 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.292 -0.344 2.693 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.235 1.009 2.290 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.854 2.249 3.200 1.00 0.00 H new ATOM 288 N CYS A 20 -1.521 -6.211 1.396 1.00 0.00 N ATOM 289 CA CYS A 20 -1.163 -7.529 0.795 1.00 0.00 C ATOM 290 C CYS A 20 -1.298 -8.628 1.847 1.00 0.00 C ATOM 291 O CYS A 20 -1.055 -8.418 3.018 1.00 0.00 O ATOM 292 CB CYS A 20 0.275 -7.486 0.287 1.00 0.00 C ATOM 293 SG CYS A 20 0.809 -9.160 -0.134 1.00 0.00 S ATOM 0 H CYS A 20 -0.788 -5.783 1.961 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.836 -7.739 -0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.345 -6.839 -0.587 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.930 -7.064 1.049 1.00 0.00 H new ATOM 298 N ASN A 21 -1.685 -9.802 1.433 1.00 0.00 N ATOM 299 CA ASN A 21 -1.838 -10.920 2.396 1.00 0.00 C ATOM 300 C ASN A 21 -0.454 -11.404 2.840 1.00 0.00 C ATOM 301 O ASN A 21 0.493 -11.182 2.103 1.00 0.00 O ATOM 302 CB ASN A 21 -2.593 -12.059 1.708 1.00 0.00 C ATOM 303 CG ASN A 21 -2.108 -12.194 0.267 1.00 0.00 C ATOM 304 OD1 ASN A 21 -1.062 -11.686 -0.086 1.00 0.00 O ATOM 305 ND2 ASN A 21 -2.830 -12.862 -0.590 1.00 0.00 N ATOM 306 OXT ASN A 21 -0.366 -11.987 3.907 1.00 0.00 O ATOM 0 H ASN A 21 -1.902 -10.033 0.464 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.394 -10.588 3.273 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.432 -12.993 2.246 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.665 -11.862 1.725 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.516 -12.958 -1.556 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.708 -13.289 -0.294 1.00 0.00 H new ATOM 314 N PHE B 22 12.033 1.470 0.180 1.00 0.00 N ATOM 315 CA PHE B 22 11.226 1.838 -1.017 1.00 0.00 C ATOM 316 C PHE B 22 11.169 3.366 -1.134 1.00 0.00 C ATOM 317 O PHE B 22 10.941 4.062 -0.165 1.00 0.00 O ATOM 318 CB PHE B 22 9.804 1.264 -0.864 1.00 0.00 C ATOM 319 CG PHE B 22 9.197 1.002 -2.225 1.00 0.00 C ATOM 320 CD1 PHE B 22 8.335 1.940 -2.805 1.00 0.00 C ATOM 321 CD2 PHE B 22 9.497 -0.185 -2.901 1.00 0.00 C ATOM 322 CE1 PHE B 22 7.774 1.690 -4.064 1.00 0.00 C ATOM 323 CE2 PHE B 22 8.937 -0.436 -4.160 1.00 0.00 C ATOM 324 CZ PHE B 22 8.076 0.502 -4.741 1.00 0.00 C ATOM 0 HA PHE B 22 11.682 1.427 -1.918 1.00 0.00 H new ATOM 0 HB2 PHE B 22 9.837 0.339 -0.288 1.00 0.00 H new ATOM 0 HB3 PHE B 22 9.180 1.963 -0.308 1.00 0.00 H new ATOM 0 HD1 PHE B 22 8.103 2.856 -2.282 1.00 0.00 H new ATOM 0 HD2 PHE B 22 10.161 -0.909 -2.452 1.00 0.00 H new ATOM 0 HE1 PHE B 22 7.109 2.413 -4.512 1.00 0.00 H new ATOM 0 HE2 PHE B 22 9.169 -1.352 -4.682 1.00 0.00 H new ATOM 0 HZ PHE B 22 7.644 0.309 -5.712 1.00 0.00 H new ATOM 336 N VAL B 23 11.380 3.894 -2.310 1.00 0.00 N ATOM 337 CA VAL B 23 11.341 5.374 -2.474 1.00 0.00 C ATOM 338 C VAL B 23 9.984 5.907 -2.018 1.00 0.00 C ATOM 339 O VAL B 23 9.003 5.191 -1.992 1.00 0.00 O ATOM 340 CB VAL B 23 11.553 5.740 -3.943 1.00 0.00 C ATOM 341 CG1 VAL B 23 10.373 5.228 -4.773 1.00 0.00 C ATOM 342 CG2 VAL B 23 11.644 7.263 -4.071 1.00 0.00 C ATOM 0 H VAL B 23 11.577 3.366 -3.160 1.00 0.00 H new ATOM 0 HA VAL B 23 12.132 5.817 -1.870 1.00 0.00 H new ATOM 0 HB VAL B 23 12.474 5.284 -4.306 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.524 5.489 -5.820 1.00 0.00 H new ATOM 0 HG12 VAL B 23 10.303 4.145 -4.676 1.00 0.00 H new ATOM 0 HG13 VAL B 23 9.451 5.685 -4.415 1.00 0.00 H new ATOM 0 HG21 VAL B 23 11.795 7.532 -5.116 1.00 0.00 H new ATOM 0 HG22 VAL B 23 10.720 7.714 -3.710 1.00 0.00 H new ATOM 0 HG23 VAL B 23 12.482 7.629 -3.477 1.00 0.00 H new ATOM 352 N ASN B 24 9.924 7.167 -1.664 1.00 0.00 N ATOM 353 CA ASN B 24 8.637 7.777 -1.208 1.00 0.00 C ATOM 354 C ASN B 24 8.100 8.693 -2.317 1.00 0.00 C ATOM 355 O ASN B 24 8.387 9.873 -2.354 1.00 0.00 O ATOM 356 CB ASN B 24 8.864 8.593 0.093 1.00 0.00 C ATOM 357 CG ASN B 24 10.351 8.671 0.438 1.00 0.00 C ATOM 358 OD1 ASN B 24 11.066 7.692 0.358 1.00 0.00 O ATOM 359 ND2 ASN B 24 10.846 9.804 0.838 1.00 0.00 N ATOM 0 H ASN B 24 10.720 7.805 -1.672 1.00 0.00 H new ATOM 0 HA ASN B 24 7.913 6.990 -0.999 1.00 0.00 H new ATOM 0 HB2 ASN B 24 8.462 9.599 -0.030 1.00 0.00 H new ATOM 0 HB3 ASN B 24 8.320 8.130 0.916 1.00 0.00 H new ATOM 0 HD21 ASN B 24 11.834 9.871 1.084 1.00 0.00 H new ATOM 0 HD22 ASN B 24 10.247 10.627 0.906 1.00 0.00 H new ATOM 366 N GLN B 25 7.322 8.150 -3.217 1.00 0.00 N ATOM 367 CA GLN B 25 6.748 8.953 -4.329 1.00 0.00 C ATOM 368 C GLN B 25 5.230 8.763 -4.367 1.00 0.00 C ATOM 369 O GLN B 25 4.712 7.741 -3.963 1.00 0.00 O ATOM 370 CB GLN B 25 7.344 8.471 -5.644 1.00 0.00 C ATOM 371 CG GLN B 25 7.106 6.970 -5.803 1.00 0.00 C ATOM 372 CD GLN B 25 8.065 6.413 -6.843 1.00 0.00 C ATOM 373 OE1 GLN B 25 8.476 5.272 -6.767 1.00 0.00 O ATOM 374 NE2 GLN B 25 8.436 7.179 -7.822 1.00 0.00 N ATOM 0 H GLN B 25 7.057 7.165 -3.225 1.00 0.00 H new ATOM 0 HA GLN B 25 6.978 10.008 -4.178 1.00 0.00 H new ATOM 0 HB2 GLN B 25 6.893 9.010 -6.477 1.00 0.00 H new ATOM 0 HB3 GLN B 25 8.413 8.683 -5.668 1.00 0.00 H new ATOM 0 HG2 GLN B 25 7.254 6.464 -4.849 1.00 0.00 H new ATOM 0 HG3 GLN B 25 6.076 6.784 -6.106 1.00 0.00 H new ATOM 0 HE21 GLN B 25 8.088 8.136 -7.881 1.00 0.00 H new ATOM 0 HE22 GLN B 25 9.076 6.824 -8.533 1.00 0.00 H new ATOM 383 N HIS B 26 4.509 9.745 -4.845 1.00 0.00 N ATOM 384 CA HIS B 26 3.027 9.623 -4.901 1.00 0.00 C ATOM 385 C HIS B 26 2.623 8.679 -6.040 1.00 0.00 C ATOM 386 O HIS B 26 2.764 9.005 -7.202 1.00 0.00 O ATOM 387 CB HIS B 26 2.414 11.001 -5.170 1.00 0.00 C ATOM 388 CG HIS B 26 2.936 12.012 -4.183 1.00 0.00 C ATOM 389 ND1 HIS B 26 2.097 12.681 -3.300 1.00 0.00 N ATOM 390 CD2 HIS B 26 4.198 12.496 -3.939 1.00 0.00 C ATOM 391 CE1 HIS B 26 2.859 13.522 -2.575 1.00 0.00 C ATOM 392 NE2 HIS B 26 4.143 13.447 -2.927 1.00 0.00 N ATOM 0 H HIS B 26 4.885 10.625 -5.198 1.00 0.00 H new ATOM 0 HA HIS B 26 2.668 9.228 -3.950 1.00 0.00 H new ATOM 0 HB2 HIS B 26 2.651 11.319 -6.185 1.00 0.00 H new ATOM 0 HB3 HIS B 26 1.328 10.942 -5.100 1.00 0.00 H new ATOM 0 HD2 HIS B 26 5.095 12.185 -4.454 1.00 0.00 H new ATOM 0 HE1 HIS B 26 2.478 14.176 -1.805 1.00 0.00 H new ATOM 0 HE2 HIS B 26 4.922 13.977 -2.535 1.00 0.00 H new ATOM 401 N LEU B 27 2.116 7.515 -5.722 1.00 0.00 N ATOM 402 CA LEU B 27 1.698 6.561 -6.789 1.00 0.00 C ATOM 403 C LEU B 27 0.222 6.771 -7.121 1.00 0.00 C ATOM 404 O LEU B 27 -0.575 7.113 -6.274 1.00 0.00 O ATOM 405 CB LEU B 27 1.874 5.122 -6.305 1.00 0.00 C ATOM 406 CG LEU B 27 3.248 4.932 -5.650 1.00 0.00 C ATOM 407 CD1 LEU B 27 3.245 3.646 -4.826 1.00 0.00 C ATOM 408 CD2 LEU B 27 4.318 4.828 -6.735 1.00 0.00 C ATOM 0 H LEU B 27 1.974 7.185 -4.767 1.00 0.00 H new ATOM 0 HA LEU B 27 2.315 6.739 -7.670 1.00 0.00 H new ATOM 0 HB2 LEU B 27 1.088 4.875 -5.591 1.00 0.00 H new ATOM 0 HB3 LEU B 27 1.768 4.435 -7.145 1.00 0.00 H new ATOM 0 HG LEU B 27 3.461 5.783 -5.003 1.00 0.00 H new ATOM 0 HD11 LEU B 27 4.221 3.510 -4.360 1.00 0.00 H new ATOM 0 HD12 LEU B 27 2.480 3.711 -4.053 1.00 0.00 H new ATOM 0 HD13 LEU B 27 3.032 2.798 -5.476 1.00 0.00 H new ATOM 0 HD21 LEU B 27 5.295 4.693 -6.271 1.00 0.00 H new ATOM 0 HD22 LEU B 27 4.101 3.976 -7.379 1.00 0.00 H new ATOM 0 HD23 LEU B 27 4.322 5.741 -7.330 1.00 0.00 H new ATOM 420 N CYS B 28 -0.143 6.533 -8.344 1.00 0.00 N ATOM 421 CA CYS B 28 -1.562 6.686 -8.758 1.00 0.00 C ATOM 422 C CYS B 28 -1.801 5.803 -9.982 1.00 0.00 C ATOM 423 O CYS B 28 -0.915 5.101 -10.428 1.00 0.00 O ATOM 424 CB CYS B 28 -1.844 8.146 -9.113 1.00 0.00 C ATOM 425 SG CYS B 28 -1.446 9.207 -7.702 1.00 0.00 S ATOM 0 H CYS B 28 0.490 6.235 -9.086 1.00 0.00 H new ATOM 0 HA CYS B 28 -2.224 6.390 -7.944 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -1.252 8.440 -9.980 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -2.892 8.267 -9.387 1.00 0.00 H new ATOM 430 N GLY B 29 -2.981 5.823 -10.534 1.00 0.00 N ATOM 431 CA GLY B 29 -3.245 4.971 -11.728 1.00 0.00 C ATOM 432 C GLY B 29 -2.812 3.538 -11.429 1.00 0.00 C ATOM 433 O GLY B 29 -2.971 3.046 -10.330 1.00 0.00 O ATOM 0 H GLY B 29 -3.769 6.387 -10.214 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -4.305 4.998 -11.981 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -2.701 5.355 -12.591 1.00 0.00 H new ATOM 437 N SER B 30 -2.266 2.863 -12.399 1.00 0.00 N ATOM 438 CA SER B 30 -1.823 1.459 -12.171 1.00 0.00 C ATOM 439 C SER B 30 -0.479 1.452 -11.433 1.00 0.00 C ATOM 440 O SER B 30 -0.093 0.460 -10.847 1.00 0.00 O ATOM 441 CB SER B 30 -1.680 0.739 -13.513 1.00 0.00 C ATOM 442 OG SER B 30 -2.746 1.129 -14.369 1.00 0.00 O ATOM 0 H SER B 30 -2.107 3.222 -13.341 1.00 0.00 H new ATOM 0 HA SER B 30 -2.567 0.943 -11.564 1.00 0.00 H new ATOM 0 HB2 SER B 30 -0.722 0.985 -13.971 1.00 0.00 H new ATOM 0 HB3 SER B 30 -1.694 -0.341 -13.363 1.00 0.00 H new ATOM 0 HG SER B 30 -2.658 0.671 -15.231 1.00 0.00 H new ATOM 448 N ASP B 31 0.236 2.549 -11.449 1.00 0.00 N ATOM 449 CA ASP B 31 1.551 2.592 -10.736 1.00 0.00 C ATOM 450 C ASP B 31 1.369 2.019 -9.332 1.00 0.00 C ATOM 451 O ASP B 31 2.005 1.058 -8.947 1.00 0.00 O ATOM 452 CB ASP B 31 2.035 4.042 -10.625 1.00 0.00 C ATOM 453 CG ASP B 31 2.008 4.700 -12.006 1.00 0.00 C ATOM 454 OD1 ASP B 31 3.062 4.802 -12.613 1.00 0.00 O ATOM 455 OD2 ASP B 31 0.934 5.090 -12.433 1.00 0.00 O ATOM 0 H ASP B 31 -0.031 3.412 -11.922 1.00 0.00 H new ATOM 0 HA ASP B 31 2.285 2.008 -11.291 1.00 0.00 H new ATOM 0 HB2 ASP B 31 1.399 4.596 -9.935 1.00 0.00 H new ATOM 0 HB3 ASP B 31 3.046 4.068 -10.218 1.00 0.00 H new ATOM 460 N LEU B 32 0.486 2.602 -8.577 1.00 0.00 N ATOM 461 CA LEU B 32 0.221 2.109 -7.200 1.00 0.00 C ATOM 462 C LEU B 32 0.002 0.597 -7.243 1.00 0.00 C ATOM 463 O LEU B 32 0.670 -0.157 -6.564 1.00 0.00 O ATOM 464 CB LEU B 32 -1.037 2.807 -6.688 1.00 0.00 C ATOM 465 CG LEU B 32 -1.504 2.187 -5.374 1.00 0.00 C ATOM 466 CD1 LEU B 32 -0.350 2.157 -4.366 1.00 0.00 C ATOM 467 CD2 LEU B 32 -2.644 3.036 -4.822 1.00 0.00 C ATOM 0 H LEU B 32 -0.071 3.409 -8.858 1.00 0.00 H new ATOM 0 HA LEU B 32 1.062 2.323 -6.540 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -0.836 3.868 -6.543 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -1.829 2.731 -7.433 1.00 0.00 H new ATOM 0 HG LEU B 32 -1.841 1.165 -5.546 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -0.694 1.713 -3.432 1.00 0.00 H new ATOM 0 HD12 LEU B 32 0.470 1.563 -4.770 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -0.004 3.174 -4.178 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -2.993 2.609 -3.882 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -2.290 4.053 -4.650 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -3.465 3.054 -5.539 1.00 0.00 H new ATOM 479 N VAL B 33 -0.924 0.146 -8.044 1.00 0.00 N ATOM 480 CA VAL B 33 -1.175 -1.317 -8.135 1.00 0.00 C ATOM 481 C VAL B 33 0.136 -2.030 -8.395 1.00 0.00 C ATOM 482 O VAL B 33 0.552 -2.892 -7.646 1.00 0.00 O ATOM 483 CB VAL B 33 -2.111 -1.612 -9.311 1.00 0.00 C ATOM 484 CG1 VAL B 33 -2.046 -3.110 -9.670 1.00 0.00 C ATOM 485 CG2 VAL B 33 -3.535 -1.233 -8.926 1.00 0.00 C ATOM 0 H VAL B 33 -1.516 0.727 -8.638 1.00 0.00 H new ATOM 0 HA VAL B 33 -1.624 -1.657 -7.202 1.00 0.00 H new ATOM 0 HB VAL B 33 -1.801 -1.029 -10.178 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -2.714 -3.313 -10.507 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -1.026 -3.374 -9.948 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -2.352 -3.704 -8.809 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -4.205 -1.441 -9.760 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -3.844 -1.815 -8.058 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -3.576 -0.171 -8.684 1.00 0.00 H new ATOM 495 N GLU B 34 0.766 -1.689 -9.485 1.00 0.00 N ATOM 496 CA GLU B 34 2.036 -2.340 -9.863 1.00 0.00 C ATOM 497 C GLU B 34 2.898 -2.516 -8.614 1.00 0.00 C ATOM 498 O GLU B 34 3.519 -3.539 -8.415 1.00 0.00 O ATOM 499 CB GLU B 34 2.746 -1.454 -10.892 1.00 0.00 C ATOM 500 CG GLU B 34 2.317 -1.841 -12.312 1.00 0.00 C ATOM 501 CD GLU B 34 3.081 -0.989 -13.327 1.00 0.00 C ATOM 502 OE1 GLU B 34 3.392 0.146 -13.004 1.00 0.00 O ATOM 503 OE2 GLU B 34 3.342 -1.486 -14.411 1.00 0.00 O ATOM 0 H GLU B 34 0.443 -0.973 -10.136 1.00 0.00 H new ATOM 0 HA GLU B 34 1.854 -3.322 -10.300 1.00 0.00 H new ATOM 0 HB2 GLU B 34 2.509 -0.407 -10.706 1.00 0.00 H new ATOM 0 HB3 GLU B 34 3.826 -1.559 -10.789 1.00 0.00 H new ATOM 0 HG2 GLU B 34 2.515 -2.899 -12.487 1.00 0.00 H new ATOM 0 HG3 GLU B 34 1.244 -1.693 -12.432 1.00 0.00 H new ATOM 510 N ALA B 35 2.903 -1.536 -7.757 1.00 0.00 N ATOM 511 CA ALA B 35 3.689 -1.661 -6.508 1.00 0.00 C ATOM 512 C ALA B 35 3.174 -2.880 -5.751 1.00 0.00 C ATOM 513 O ALA B 35 3.890 -3.825 -5.532 1.00 0.00 O ATOM 514 CB ALA B 35 3.511 -0.395 -5.669 1.00 0.00 C ATOM 0 H ALA B 35 2.397 -0.657 -7.870 1.00 0.00 H new ATOM 0 HA ALA B 35 4.750 -1.782 -6.725 1.00 0.00 H new ATOM 0 HB1 ALA B 35 4.088 -0.484 -4.749 1.00 0.00 H new ATOM 0 HB2 ALA B 35 3.861 0.469 -6.235 1.00 0.00 H new ATOM 0 HB3 ALA B 35 2.457 -0.266 -5.425 1.00 0.00 H new ATOM 520 N LEU B 36 1.925 -2.895 -5.379 1.00 0.00 N ATOM 521 CA LEU B 36 1.393 -4.091 -4.674 1.00 0.00 C ATOM 522 C LEU B 36 1.738 -5.323 -5.501 1.00 0.00 C ATOM 523 O LEU B 36 2.235 -6.309 -4.996 1.00 0.00 O ATOM 524 CB LEU B 36 -0.125 -3.983 -4.540 1.00 0.00 C ATOM 525 CG LEU B 36 -0.486 -2.864 -3.548 1.00 0.00 C ATOM 526 CD1 LEU B 36 -1.902 -2.370 -3.826 1.00 0.00 C ATOM 527 CD2 LEU B 36 -0.434 -3.400 -2.116 1.00 0.00 C ATOM 0 H LEU B 36 1.257 -2.139 -5.531 1.00 0.00 H new ATOM 0 HA LEU B 36 1.831 -4.162 -3.679 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -0.571 -3.776 -5.513 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -0.537 -4.932 -4.196 1.00 0.00 H new ATOM 0 HG LEU B 36 0.228 -2.049 -3.666 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -2.156 -1.577 -3.122 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -1.959 -1.984 -4.844 1.00 0.00 H new ATOM 0 HD13 LEU B 36 -2.604 -3.196 -3.711 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -0.691 -2.602 -1.419 1.00 0.00 H new ATOM 0 HD22 LEU B 36 -1.145 -4.219 -2.008 1.00 0.00 H new ATOM 0 HD23 LEU B 36 0.571 -3.762 -1.899 1.00 0.00 H new ATOM 539 N TYR B 37 1.506 -5.259 -6.782 1.00 0.00 N ATOM 540 CA TYR B 37 1.852 -6.409 -7.650 1.00 0.00 C ATOM 541 C TYR B 37 3.333 -6.721 -7.424 1.00 0.00 C ATOM 542 O TYR B 37 3.787 -7.833 -7.593 1.00 0.00 O ATOM 543 CB TYR B 37 1.600 -6.028 -9.112 1.00 0.00 C ATOM 544 CG TYR B 37 1.610 -7.271 -9.971 1.00 0.00 C ATOM 545 CD1 TYR B 37 0.410 -7.928 -10.269 1.00 0.00 C ATOM 546 CD2 TYR B 37 2.821 -7.765 -10.471 1.00 0.00 C ATOM 547 CE1 TYR B 37 0.421 -9.079 -11.066 1.00 0.00 C ATOM 548 CE2 TYR B 37 2.832 -8.916 -11.268 1.00 0.00 C ATOM 549 CZ TYR B 37 1.632 -9.573 -11.566 1.00 0.00 C ATOM 550 OH TYR B 37 1.644 -10.707 -12.352 1.00 0.00 O ATOM 0 H TYR B 37 1.092 -4.459 -7.261 1.00 0.00 H new ATOM 0 HA TYR B 37 1.245 -7.283 -7.415 1.00 0.00 H new ATOM 0 HB2 TYR B 37 0.641 -5.518 -9.205 1.00 0.00 H new ATOM 0 HB3 TYR B 37 2.366 -5.332 -9.454 1.00 0.00 H new ATOM 0 HD1 TYR B 37 -0.524 -7.547 -9.884 1.00 0.00 H new ATOM 0 HD2 TYR B 37 3.747 -7.258 -10.242 1.00 0.00 H new ATOM 0 HE1 TYR B 37 -0.505 -9.586 -11.295 1.00 0.00 H new ATOM 0 HE2 TYR B 37 3.766 -9.297 -11.653 1.00 0.00 H new ATOM 0 HH TYR B 37 2.565 -10.912 -12.616 1.00 0.00 H new ATOM 560 N LEU B 38 4.077 -5.727 -7.017 1.00 0.00 N ATOM 561 CA LEU B 38 5.525 -5.908 -6.735 1.00 0.00 C ATOM 562 C LEU B 38 5.677 -6.417 -5.292 1.00 0.00 C ATOM 563 O LEU B 38 6.147 -7.510 -5.045 1.00 0.00 O ATOM 564 CB LEU B 38 6.198 -4.533 -6.892 1.00 0.00 C ATOM 565 CG LEU B 38 7.664 -4.667 -7.310 1.00 0.00 C ATOM 566 CD1 LEU B 38 7.768 -4.930 -8.814 1.00 0.00 C ATOM 567 CD2 LEU B 38 8.375 -3.352 -6.988 1.00 0.00 C ATOM 0 H LEU B 38 3.732 -4.779 -6.866 1.00 0.00 H new ATOM 0 HA LEU B 38 5.985 -6.626 -7.414 1.00 0.00 H new ATOM 0 HB2 LEU B 38 5.659 -3.947 -7.636 1.00 0.00 H new ATOM 0 HB3 LEU B 38 6.136 -3.987 -5.950 1.00 0.00 H new ATOM 0 HG LEU B 38 8.120 -5.499 -6.774 1.00 0.00 H new ATOM 0 HD11 LEU B 38 8.817 -5.023 -9.095 1.00 0.00 H new ATOM 0 HD12 LEU B 38 7.243 -5.854 -9.059 1.00 0.00 H new ATOM 0 HD13 LEU B 38 7.318 -4.101 -9.360 1.00 0.00 H new ATOM 0 HD21 LEU B 38 9.423 -3.425 -7.278 1.00 0.00 H new ATOM 0 HD22 LEU B 38 7.902 -2.538 -7.538 1.00 0.00 H new ATOM 0 HD23 LEU B 38 8.307 -3.154 -5.918 1.00 0.00 H new ATOM 579 N VAL B 39 5.264 -5.614 -4.347 1.00 0.00 N ATOM 580 CA VAL B 39 5.347 -5.996 -2.910 1.00 0.00 C ATOM 581 C VAL B 39 4.654 -7.339 -2.687 1.00 0.00 C ATOM 582 O VAL B 39 5.230 -8.275 -2.168 1.00 0.00 O ATOM 583 CB VAL B 39 4.624 -4.921 -2.084 1.00 0.00 C ATOM 584 CG1 VAL B 39 4.778 -5.188 -0.592 1.00 0.00 C ATOM 585 CG2 VAL B 39 5.212 -3.554 -2.392 1.00 0.00 C ATOM 0 H VAL B 39 4.865 -4.691 -4.517 1.00 0.00 H new ATOM 0 HA VAL B 39 6.392 -6.078 -2.610 1.00 0.00 H new ATOM 0 HB VAL B 39 3.567 -4.948 -2.348 1.00 0.00 H new ATOM 0 HG11 VAL B 39 4.258 -4.414 -0.028 1.00 0.00 H new ATOM 0 HG12 VAL B 39 4.351 -6.161 -0.351 1.00 0.00 H new ATOM 0 HG13 VAL B 39 5.836 -5.180 -0.328 1.00 0.00 H new ATOM 0 HG21 VAL B 39 4.696 -2.795 -1.804 1.00 0.00 H new ATOM 0 HG22 VAL B 39 6.273 -3.549 -2.140 1.00 0.00 H new ATOM 0 HG23 VAL B 39 5.090 -3.336 -3.453 1.00 0.00 H new ATOM 595 N CYS B 40 3.409 -7.422 -3.051 1.00 0.00 N ATOM 596 CA CYS B 40 2.640 -8.678 -2.843 1.00 0.00 C ATOM 597 C CYS B 40 3.117 -9.771 -3.809 1.00 0.00 C ATOM 598 O CYS B 40 3.052 -10.945 -3.506 1.00 0.00 O ATOM 599 CB CYS B 40 1.149 -8.371 -3.058 1.00 0.00 C ATOM 600 SG CYS B 40 0.121 -9.436 -2.014 1.00 0.00 S ATOM 0 H CYS B 40 2.884 -6.665 -3.489 1.00 0.00 H new ATOM 0 HA CYS B 40 2.798 -9.048 -1.830 1.00 0.00 H new ATOM 0 HB2 CYS B 40 0.951 -7.325 -2.826 1.00 0.00 H new ATOM 0 HB3 CYS B 40 0.889 -8.520 -4.106 1.00 0.00 H new ATOM 605 N GLY B 41 3.600 -9.406 -4.962 1.00 0.00 N ATOM 606 CA GLY B 41 4.075 -10.445 -5.920 1.00 0.00 C ATOM 607 C GLY B 41 2.967 -11.475 -6.154 1.00 0.00 C ATOM 608 O GLY B 41 1.838 -11.133 -6.444 1.00 0.00 O ATOM 0 H GLY B 41 3.687 -8.442 -5.282 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.358 -9.980 -6.864 1.00 0.00 H new ATOM 0 HA3 GLY B 41 4.965 -10.937 -5.527 1.00 0.00 H new ATOM 612 N GLU B 42 3.284 -12.738 -6.040 1.00 0.00 N ATOM 613 CA GLU B 42 2.254 -13.795 -6.265 1.00 0.00 C ATOM 614 C GLU B 42 1.425 -14.003 -4.994 1.00 0.00 C ATOM 615 O GLU B 42 0.452 -14.732 -4.993 1.00 0.00 O ATOM 616 CB GLU B 42 2.948 -15.107 -6.636 1.00 0.00 C ATOM 617 CG GLU B 42 4.071 -15.390 -5.637 1.00 0.00 C ATOM 618 CD GLU B 42 4.539 -16.838 -5.790 1.00 0.00 C ATOM 619 OE1 GLU B 42 5.280 -17.106 -6.722 1.00 0.00 O ATOM 620 OE2 GLU B 42 4.149 -17.656 -4.972 1.00 0.00 O ATOM 0 H GLU B 42 4.213 -13.084 -5.800 1.00 0.00 H new ATOM 0 HA GLU B 42 1.594 -13.482 -7.074 1.00 0.00 H new ATOM 0 HB2 GLU B 42 2.228 -15.925 -6.632 1.00 0.00 H new ATOM 0 HB3 GLU B 42 3.353 -15.044 -7.646 1.00 0.00 H new ATOM 0 HG2 GLU B 42 4.904 -14.708 -5.807 1.00 0.00 H new ATOM 0 HG3 GLU B 42 3.719 -15.216 -4.620 1.00 0.00 H new ATOM 627 N ARG B 43 1.798 -13.377 -3.914 1.00 0.00 N ATOM 628 CA ARG B 43 1.023 -13.553 -2.651 1.00 0.00 C ATOM 629 C ARG B 43 -0.436 -13.165 -2.890 1.00 0.00 C ATOM 630 O ARG B 43 -1.350 -13.799 -2.400 1.00 0.00 O ATOM 631 CB ARG B 43 1.607 -12.661 -1.555 1.00 0.00 C ATOM 632 CG ARG B 43 3.078 -13.007 -1.322 1.00 0.00 C ATOM 633 CD ARG B 43 3.684 -12.029 -0.306 1.00 0.00 C ATOM 634 NE ARG B 43 5.164 -12.024 -0.460 1.00 0.00 N ATOM 635 CZ ARG B 43 5.915 -11.472 0.454 1.00 0.00 C ATOM 636 NH1 ARG B 43 7.213 -11.470 0.317 1.00 0.00 N ATOM 637 NH2 ARG B 43 5.369 -10.923 1.504 1.00 0.00 N ATOM 0 H ARG B 43 2.602 -12.753 -3.849 1.00 0.00 H new ATOM 0 HA ARG B 43 1.081 -14.596 -2.339 1.00 0.00 H new ATOM 0 HB2 ARG B 43 1.513 -11.613 -1.840 1.00 0.00 H new ATOM 0 HB3 ARG B 43 1.044 -12.792 -0.631 1.00 0.00 H new ATOM 0 HG2 ARG B 43 3.168 -14.030 -0.955 1.00 0.00 H new ATOM 0 HG3 ARG B 43 3.627 -12.956 -2.262 1.00 0.00 H new ATOM 0 HD2 ARG B 43 3.286 -11.027 -0.465 1.00 0.00 H new ATOM 0 HD3 ARG B 43 3.412 -12.323 0.708 1.00 0.00 H new ATOM 0 HE ARG B 43 5.592 -12.452 -1.281 1.00 0.00 H new ATOM 0 HH11 ARG B 43 7.640 -11.900 -0.504 1.00 0.00 H new ATOM 0 HH12 ARG B 43 7.800 -11.039 1.031 1.00 0.00 H new ATOM 0 HH21 ARG B 43 4.355 -10.925 1.611 1.00 0.00 H new ATOM 0 HH22 ARG B 43 5.956 -10.492 2.218 1.00 0.00 H new ATOM 651 N GLY B 44 -0.656 -12.127 -3.645 1.00 0.00 N ATOM 652 CA GLY B 44 -2.053 -11.674 -3.937 1.00 0.00 C ATOM 653 C GLY B 44 -2.429 -10.517 -3.007 1.00 0.00 C ATOM 654 O GLY B 44 -2.299 -10.612 -1.801 1.00 0.00 O ATOM 0 H GLY B 44 0.076 -11.564 -4.079 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -2.132 -11.357 -4.977 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -2.749 -12.502 -3.802 1.00 0.00 H new ATOM 658 N TYR B 45 -2.897 -9.422 -3.561 1.00 0.00 N ATOM 659 CA TYR B 45 -3.290 -8.244 -2.727 1.00 0.00 C ATOM 660 C TYR B 45 -4.737 -7.876 -3.026 1.00 0.00 C ATOM 661 O TYR B 45 -5.375 -8.462 -3.879 1.00 0.00 O ATOM 662 CB TYR B 45 -2.392 -7.048 -3.065 1.00 0.00 C ATOM 663 CG TYR B 45 -2.480 -6.754 -4.541 1.00 0.00 C ATOM 664 CD1 TYR B 45 -3.225 -5.665 -5.005 1.00 0.00 C ATOM 665 CD2 TYR B 45 -1.803 -7.571 -5.444 1.00 0.00 C ATOM 666 CE1 TYR B 45 -3.291 -5.395 -6.374 1.00 0.00 C ATOM 667 CE2 TYR B 45 -1.867 -7.307 -6.817 1.00 0.00 C ATOM 668 CZ TYR B 45 -2.613 -6.217 -7.283 1.00 0.00 C ATOM 669 OH TYR B 45 -2.677 -5.952 -8.635 1.00 0.00 O ATOM 0 H TYR B 45 -3.024 -9.295 -4.565 1.00 0.00 H new ATOM 0 HA TYR B 45 -3.180 -8.497 -1.673 1.00 0.00 H new ATOM 0 HB2 TYR B 45 -2.700 -6.175 -2.490 1.00 0.00 H new ATOM 0 HB3 TYR B 45 -1.360 -7.264 -2.787 1.00 0.00 H new ATOM 0 HD1 TYR B 45 -3.750 -5.032 -4.304 1.00 0.00 H new ATOM 0 HD2 TYR B 45 -1.227 -8.411 -5.083 1.00 0.00 H new ATOM 0 HE1 TYR B 45 -3.865 -4.553 -6.731 1.00 0.00 H new ATOM 0 HE2 TYR B 45 -1.342 -7.942 -7.515 1.00 0.00 H new ATOM 0 HH TYR B 45 -2.150 -6.618 -9.124 1.00 0.00 H new ATOM 679 N PHE B 46 -5.255 -6.900 -2.328 1.00 0.00 N ATOM 680 CA PHE B 46 -6.666 -6.460 -2.550 1.00 0.00 C ATOM 681 C PHE B 46 -6.670 -4.972 -2.892 1.00 0.00 C ATOM 682 O PHE B 46 -6.281 -4.141 -2.095 1.00 0.00 O ATOM 683 CB PHE B 46 -7.482 -6.695 -1.278 1.00 0.00 C ATOM 684 CG PHE B 46 -7.099 -8.027 -0.672 1.00 0.00 C ATOM 685 CD1 PHE B 46 -6.666 -8.099 0.659 1.00 0.00 C ATOM 686 CD2 PHE B 46 -7.177 -9.192 -1.445 1.00 0.00 C ATOM 687 CE1 PHE B 46 -6.312 -9.335 1.214 1.00 0.00 C ATOM 688 CE2 PHE B 46 -6.823 -10.427 -0.889 1.00 0.00 C ATOM 689 CZ PHE B 46 -6.391 -10.498 0.440 1.00 0.00 C ATOM 0 H PHE B 46 -4.755 -6.382 -1.605 1.00 0.00 H new ATOM 0 HA PHE B 46 -7.107 -7.030 -3.368 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -7.300 -5.892 -0.563 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -8.547 -6.681 -1.509 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -6.605 -7.201 1.257 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -7.510 -9.138 -2.471 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -5.978 -9.391 2.240 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -6.883 -11.325 -1.486 1.00 0.00 H new ATOM 0 HZ PHE B 46 -6.118 -11.451 0.869 1.00 0.00 H new ATOM 699 N TYR B 47 -7.109 -4.636 -4.074 1.00 0.00 N ATOM 700 CA TYR B 47 -7.153 -3.203 -4.498 1.00 0.00 C ATOM 701 C TYR B 47 -8.546 -2.883 -5.039 1.00 0.00 C ATOM 702 O TYR B 47 -8.924 -3.327 -6.104 1.00 0.00 O ATOM 703 CB TYR B 47 -6.119 -2.965 -5.599 1.00 0.00 C ATOM 704 CG TYR B 47 -6.123 -1.503 -5.972 1.00 0.00 C ATOM 705 CD1 TYR B 47 -5.412 -0.580 -5.195 1.00 0.00 C ATOM 706 CD2 TYR B 47 -6.844 -1.068 -7.090 1.00 0.00 C ATOM 707 CE1 TYR B 47 -5.423 0.773 -5.536 1.00 0.00 C ATOM 708 CE2 TYR B 47 -6.853 0.290 -7.432 1.00 0.00 C ATOM 709 CZ TYR B 47 -6.142 1.211 -6.655 1.00 0.00 C ATOM 710 OH TYR B 47 -6.150 2.550 -6.990 1.00 0.00 O ATOM 0 H TYR B 47 -7.443 -5.299 -4.773 1.00 0.00 H new ATOM 0 HA TYR B 47 -6.931 -2.562 -3.645 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -5.128 -3.263 -5.255 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -6.351 -3.576 -6.471 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -4.855 -0.915 -4.332 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -7.393 -1.779 -7.689 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -4.876 1.484 -4.935 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -7.408 0.626 -8.295 1.00 0.00 H new ATOM 0 HH TYR B 47 -6.696 2.683 -7.793 1.00 0.00 H new