USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 296 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 : amide:sc= -0.0285 K(o=-0.028,f=-2.3) USER MOD Single : A 8 THR OG1 : rot -75:sc= 0.191 USER MOD Single : A 9 SER OG : rot -122:sc= 0.249 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 : amide:sc= 0.734 K(o=0.73,f=-5.2!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.148 X(o=-0.15,f=-0.35) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.678 K(o=0.68,f=-2.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 0.996 K(o=1,f=-3.1!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -2.116 7.771 -5.613 1.00 0.00 N ATOM 30 CA VAL A 3 -2.014 7.881 -7.085 1.00 0.00 C ATOM 31 C VAL A 3 -1.129 9.040 -7.548 1.00 0.00 C ATOM 32 O VAL A 3 -0.277 8.835 -8.409 1.00 0.00 O ATOM 33 CB VAL A 3 -3.405 7.956 -7.747 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.341 8.090 -9.280 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.227 6.701 -7.398 1.00 0.00 C ATOM 0 HA VAL A 3 -1.523 6.965 -7.414 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.880 8.855 -7.354 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.352 8.138 -9.684 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.802 9.000 -9.544 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.823 7.227 -9.699 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.207 6.765 -7.871 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.707 5.814 -7.759 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.349 6.635 -6.317 1.00 0.00 H new ATOM 45 N GLU A 4 -1.288 10.238 -6.975 1.00 0.00 N ATOM 46 CA GLU A 4 -0.445 11.389 -7.322 1.00 0.00 C ATOM 47 C GLU A 4 0.997 11.197 -6.827 1.00 0.00 C ATOM 48 O GLU A 4 1.941 11.459 -7.571 1.00 0.00 O ATOM 49 CB GLU A 4 -1.033 12.689 -6.743 1.00 0.00 C ATOM 50 CG GLU A 4 -2.302 13.167 -7.464 1.00 0.00 C ATOM 51 CD GLU A 4 -2.058 13.706 -8.887 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.047 14.406 -9.125 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.929 13.491 -9.762 1.00 0.00 O ATOM 0 H GLU A 4 -1.995 10.437 -6.267 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.425 11.464 -8.409 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.261 12.536 -5.688 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.278 13.474 -6.796 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.009 12.339 -7.518 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.772 13.949 -6.868 1.00 0.00 H new ATOM 60 N GLN A 5 1.176 10.692 -5.599 1.00 0.00 N ATOM 61 CA GLN A 5 2.487 10.562 -4.950 1.00 0.00 C ATOM 62 C GLN A 5 3.411 9.630 -5.741 1.00 0.00 C ATOM 63 O GLN A 5 4.547 10.005 -6.027 1.00 0.00 O ATOM 64 CB GLN A 5 2.283 10.092 -3.494 1.00 0.00 C ATOM 65 CG GLN A 5 3.577 10.017 -2.656 1.00 0.00 C ATOM 66 CD GLN A 5 4.462 8.793 -2.935 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.000 7.671 -3.104 1.00 0.00 O ATOM 68 NE2 GLN A 5 5.768 8.951 -2.984 1.00 0.00 N ATOM 0 H GLN A 5 0.404 10.358 -5.021 1.00 0.00 H new ATOM 0 HA GLN A 5 2.984 11.532 -4.933 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.586 10.770 -3.002 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.816 9.107 -3.506 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.162 10.918 -2.838 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.308 10.019 -1.600 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.175 9.876 -2.846 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.373 8.148 -3.160 1.00 0.00 H new ATOM 77 N CYS A 6 2.938 8.444 -6.136 1.00 0.00 N ATOM 78 CA CYS A 6 3.754 7.484 -6.897 1.00 0.00 C ATOM 79 C CYS A 6 3.935 7.865 -8.378 1.00 0.00 C ATOM 80 O CYS A 6 4.777 7.300 -9.078 1.00 0.00 O ATOM 81 CB CYS A 6 3.145 6.094 -6.735 1.00 0.00 C ATOM 82 SG CYS A 6 4.330 4.760 -7.048 1.00 0.00 S ATOM 0 H CYS A 6 1.990 8.122 -5.942 1.00 0.00 H new ATOM 0 HA CYS A 6 4.764 7.497 -6.488 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.750 5.992 -5.724 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.302 5.991 -7.418 1.00 0.00 H new ATOM 87 N CYS A 7 3.152 8.835 -8.854 1.00 0.00 N ATOM 88 CA CYS A 7 3.219 9.374 -10.215 1.00 0.00 C ATOM 89 C CYS A 7 4.240 10.521 -10.346 1.00 0.00 C ATOM 90 O CYS A 7 5.013 10.529 -11.308 1.00 0.00 O ATOM 91 CB CYS A 7 1.807 9.812 -10.619 1.00 0.00 C ATOM 92 SG CYS A 7 1.572 10.240 -12.364 1.00 0.00 S ATOM 0 H CYS A 7 2.432 9.281 -8.286 1.00 0.00 H new ATOM 0 HA CYS A 7 3.575 8.599 -10.894 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.114 9.010 -10.366 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.530 10.675 -10.014 1.00 0.00 H new ATOM 97 N THR A 8 4.279 11.461 -9.385 1.00 0.00 N ATOM 98 CA THR A 8 5.233 12.590 -9.359 1.00 0.00 C ATOM 99 C THR A 8 6.553 12.216 -8.693 1.00 0.00 C ATOM 100 O THR A 8 7.617 12.543 -9.213 1.00 0.00 O ATOM 101 CB THR A 8 4.629 13.827 -8.679 1.00 0.00 C ATOM 102 OG1 THR A 8 4.273 13.525 -7.345 1.00 0.00 O ATOM 103 CG2 THR A 8 3.392 14.332 -9.426 1.00 0.00 C ATOM 0 H THR A 8 3.639 11.460 -8.591 1.00 0.00 H new ATOM 0 HA THR A 8 5.442 12.836 -10.400 1.00 0.00 H new ATOM 0 HB THR A 8 5.387 14.611 -8.694 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.459 12.979 -7.339 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.991 15.208 -8.916 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.667 14.600 -10.446 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.635 13.548 -9.449 1.00 0.00 H new ATOM 111 N SER A 9 6.497 11.502 -7.570 1.00 0.00 N ATOM 112 CA SER A 9 7.637 10.864 -6.900 1.00 0.00 C ATOM 113 C SER A 9 7.608 9.341 -7.157 1.00 0.00 C ATOM 114 O SER A 9 7.153 8.902 -8.216 1.00 0.00 O ATOM 115 CB SER A 9 7.603 11.250 -5.409 1.00 0.00 C ATOM 116 OG SER A 9 8.786 10.851 -4.726 1.00 0.00 O ATOM 0 H SER A 9 5.618 11.343 -7.078 1.00 0.00 H new ATOM 0 HA SER A 9 8.588 11.214 -7.302 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.478 12.329 -5.317 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.737 10.787 -4.935 1.00 0.00 H new ATOM 0 HG SER A 9 8.550 10.260 -3.981 1.00 0.00 H new ATOM 122 N ILE A 10 8.106 8.517 -6.230 1.00 0.00 N ATOM 123 CA ILE A 10 8.188 7.050 -6.342 1.00 0.00 C ATOM 124 C ILE A 10 7.526 6.337 -5.153 1.00 0.00 C ATOM 125 O ILE A 10 7.429 6.889 -4.055 1.00 0.00 O ATOM 126 CB ILE A 10 9.659 6.591 -6.516 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.554 6.983 -5.314 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.217 7.107 -7.849 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.018 6.549 -5.476 1.00 0.00 C ATOM 0 H ILE A 10 8.478 8.863 -5.346 1.00 0.00 H new ATOM 0 HA ILE A 10 7.630 6.765 -7.234 1.00 0.00 H new ATOM 0 HB ILE A 10 9.668 5.501 -6.540 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.516 8.064 -5.180 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.148 6.535 -4.407 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.250 6.780 -7.962 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.619 6.712 -8.671 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.178 8.196 -7.862 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.588 6.855 -4.599 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.067 5.465 -5.580 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.440 7.018 -6.365 1.00 0.00 H new ATOM 141 N CYS A 11 7.123 5.081 -5.358 1.00 0.00 N ATOM 142 CA CYS A 11 6.651 4.180 -4.299 1.00 0.00 C ATOM 143 C CYS A 11 7.097 2.731 -4.531 1.00 0.00 C ATOM 144 O CYS A 11 7.452 2.351 -5.649 1.00 0.00 O ATOM 145 CB CYS A 11 5.125 4.261 -4.143 1.00 0.00 C ATOM 146 SG CYS A 11 4.115 3.516 -5.454 1.00 0.00 S ATOM 0 H CYS A 11 7.115 4.651 -6.283 1.00 0.00 H new ATOM 0 HA CYS A 11 7.111 4.516 -3.369 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.857 3.786 -3.199 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.849 5.312 -4.061 1.00 0.00 H new ATOM 151 N SER A 12 7.101 1.920 -3.476 1.00 0.00 N ATOM 152 CA SER A 12 7.542 0.519 -3.495 1.00 0.00 C ATOM 153 C SER A 12 6.376 -0.471 -3.427 1.00 0.00 C ATOM 154 O SER A 12 5.265 -0.141 -3.005 1.00 0.00 O ATOM 155 CB SER A 12 8.526 0.261 -2.345 1.00 0.00 C ATOM 156 OG SER A 12 9.220 -0.971 -2.512 1.00 0.00 O ATOM 0 H SER A 12 6.789 2.225 -2.554 1.00 0.00 H new ATOM 0 HA SER A 12 8.041 0.354 -4.450 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.244 1.079 -2.290 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.985 0.248 -1.399 1.00 0.00 H new ATOM 0 HG SER A 12 9.839 -1.102 -1.763 1.00 0.00 H new ATOM 162 N LEU A 13 6.647 -1.727 -3.792 1.00 0.00 N ATOM 163 CA LEU A 13 5.676 -2.826 -3.792 1.00 0.00 C ATOM 164 C LEU A 13 5.076 -3.060 -2.397 1.00 0.00 C ATOM 165 O LEU A 13 3.883 -3.326 -2.266 1.00 0.00 O ATOM 166 CB LEU A 13 6.370 -4.097 -4.316 1.00 0.00 C ATOM 167 CG LEU A 13 7.052 -3.983 -5.699 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.590 -5.361 -6.109 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.133 -3.432 -6.802 1.00 0.00 C ATOM 0 H LEU A 13 7.574 -2.016 -4.105 1.00 0.00 H new ATOM 0 HA LEU A 13 4.844 -2.563 -4.446 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.122 -4.402 -3.588 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.630 -4.896 -4.364 1.00 0.00 H new ATOM 0 HG LEU A 13 7.862 -3.261 -5.593 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.072 -5.288 -7.084 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.315 -5.703 -5.370 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.765 -6.072 -6.165 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.683 -3.382 -7.742 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.272 -4.089 -6.920 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.792 -2.434 -6.527 1.00 0.00 H new ATOM 181 N TYR A 14 5.878 -2.881 -1.346 1.00 0.00 N ATOM 182 CA TYR A 14 5.431 -2.931 0.049 1.00 0.00 C ATOM 183 C TYR A 14 4.427 -1.815 0.421 1.00 0.00 C ATOM 184 O TYR A 14 3.564 -2.006 1.280 1.00 0.00 O ATOM 185 CB TYR A 14 6.673 -2.872 0.948 1.00 0.00 C ATOM 186 CG TYR A 14 6.381 -3.045 2.428 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.982 -4.304 2.921 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.507 -1.956 3.310 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.704 -4.476 4.291 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.227 -2.118 4.680 1.00 0.00 C ATOM 191 CZ TYR A 14 5.825 -3.381 5.176 1.00 0.00 C ATOM 192 OH TYR A 14 5.551 -3.533 6.503 1.00 0.00 O ATOM 0 H TYR A 14 6.876 -2.694 -1.441 1.00 0.00 H new ATOM 0 HA TYR A 14 4.885 -3.863 0.196 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.372 -3.648 0.634 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.171 -1.914 0.797 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.889 -5.141 2.245 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.820 -0.993 2.935 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.399 -5.442 4.664 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.319 -1.278 5.353 1.00 0.00 H new ATOM 0 HH TYR A 14 5.687 -2.679 6.965 1.00 0.00 H new ATOM 202 N GLN A 15 4.503 -0.660 -0.251 1.00 0.00 N ATOM 203 CA GLN A 15 3.565 0.458 -0.083 1.00 0.00 C ATOM 204 C GLN A 15 2.302 0.248 -0.929 1.00 0.00 C ATOM 205 O GLN A 15 1.211 0.601 -0.487 1.00 0.00 O ATOM 206 CB GLN A 15 4.248 1.783 -0.457 1.00 0.00 C ATOM 207 CG GLN A 15 5.451 2.120 0.442 1.00 0.00 C ATOM 208 CD GLN A 15 6.157 3.385 -0.035 1.00 0.00 C ATOM 209 OE1 GLN A 15 6.819 3.391 -1.063 1.00 0.00 O ATOM 210 NE2 GLN A 15 6.025 4.502 0.650 1.00 0.00 N ATOM 0 H GLN A 15 5.232 -0.472 -0.940 1.00 0.00 H new ATOM 0 HA GLN A 15 3.266 0.499 0.964 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.580 1.733 -1.494 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.519 2.591 -0.395 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.114 2.254 1.470 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.153 1.286 0.442 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.476 4.511 1.509 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.472 5.358 0.321 1.00 0.00 H new ATOM 219 N LEU A 16 2.416 -0.386 -2.106 1.00 0.00 N ATOM 220 CA LEU A 16 1.259 -0.851 -2.883 1.00 0.00 C ATOM 221 C LEU A 16 0.454 -1.925 -2.128 1.00 0.00 C ATOM 222 O LEU A 16 -0.776 -1.905 -2.166 1.00 0.00 O ATOM 223 CB LEU A 16 1.718 -1.381 -4.251 1.00 0.00 C ATOM 224 CG LEU A 16 2.391 -0.347 -5.170 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.741 -1.021 -6.505 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.503 0.876 -5.433 1.00 0.00 C ATOM 0 H LEU A 16 3.314 -0.590 -2.545 1.00 0.00 H new ATOM 0 HA LEU A 16 0.597 0.002 -3.035 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.414 -2.204 -4.087 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.853 -1.794 -4.770 1.00 0.00 H new ATOM 0 HG LEU A 16 3.289 0.010 -4.665 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.219 -0.296 -7.164 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.422 -1.852 -6.325 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.830 -1.393 -6.974 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.028 1.573 -6.087 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.577 0.557 -5.911 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.273 1.368 -4.488 1.00 0.00 H new ATOM 238 N GLU A 17 1.129 -2.828 -1.409 1.00 0.00 N ATOM 239 CA GLU A 17 0.492 -3.907 -0.648 1.00 0.00 C ATOM 240 C GLU A 17 -0.436 -3.404 0.476 1.00 0.00 C ATOM 241 O GLU A 17 -1.390 -4.089 0.856 1.00 0.00 O ATOM 242 CB GLU A 17 1.569 -4.869 -0.117 1.00 0.00 C ATOM 243 CG GLU A 17 0.951 -6.144 0.478 1.00 0.00 C ATOM 244 CD GLU A 17 1.973 -7.267 0.684 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.072 -7.024 1.238 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.643 -8.422 0.323 1.00 0.00 O ATOM 0 H GLU A 17 2.147 -2.830 -1.339 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.164 -4.445 -1.332 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.248 -5.138 -0.927 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.164 -4.364 0.644 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.487 -5.903 1.434 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.158 -6.498 -0.181 1.00 0.00 H new ATOM 253 N ASN A 18 -0.225 -2.179 0.975 1.00 0.00 N ATOM 254 CA ASN A 18 -1.113 -1.521 1.946 1.00 0.00 C ATOM 255 C ASN A 18 -2.574 -1.389 1.449 1.00 0.00 C ATOM 256 O ASN A 18 -3.499 -1.326 2.259 1.00 0.00 O ATOM 257 CB ASN A 18 -0.529 -0.135 2.269 1.00 0.00 C ATOM 258 CG ASN A 18 -1.353 0.624 3.306 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.340 0.306 4.490 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.087 1.645 2.896 1.00 0.00 N ATOM 0 H ASN A 18 0.578 -1.608 0.713 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.159 -2.145 2.839 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.491 -0.251 2.636 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.473 0.454 1.353 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.646 2.173 3.566 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.094 1.905 1.910 1.00 0.00 H new ATOM 267 N TYR A 19 -2.788 -1.355 0.130 1.00 0.00 N ATOM 268 CA TYR A 19 -4.089 -1.146 -0.515 1.00 0.00 C ATOM 269 C TYR A 19 -4.790 -2.453 -0.936 1.00 0.00 C ATOM 270 O TYR A 19 -5.889 -2.399 -1.489 1.00 0.00 O ATOM 271 CB TYR A 19 -3.862 -0.208 -1.707 1.00 0.00 C ATOM 272 CG TYR A 19 -3.428 1.186 -1.296 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.398 2.153 -0.963 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.059 1.506 -1.190 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.008 3.433 -0.526 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.660 2.780 -0.744 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.633 3.747 -0.409 1.00 0.00 C ATOM 278 OH TYR A 19 -2.247 4.983 0.017 1.00 0.00 O ATOM 0 H TYR A 19 -2.032 -1.477 -0.543 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.774 -0.699 0.206 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.104 -0.639 -2.361 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.782 -0.139 -2.287 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.447 1.910 -1.044 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.313 0.770 -1.452 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.756 4.173 -0.281 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.610 3.018 -0.658 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.268 5.030 0.041 1.00 0.00 H new ATOM 288 N CYS A 20 -4.198 -3.624 -0.679 1.00 0.00 N ATOM 289 CA CYS A 20 -4.827 -4.927 -0.958 1.00 0.00 C ATOM 290 C CYS A 20 -6.052 -5.213 -0.064 1.00 0.00 C ATOM 291 O CYS A 20 -6.174 -4.673 1.040 1.00 0.00 O ATOM 292 CB CYS A 20 -3.797 -6.055 -0.830 1.00 0.00 C ATOM 293 SG CYS A 20 -2.319 -5.901 -1.861 1.00 0.00 S ATOM 0 H CYS A 20 -3.266 -3.699 -0.270 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.194 -4.883 -1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.484 -6.117 0.212 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.288 -6.998 -1.072 1.00 0.00 H new ATOM 352 N ASN B 3 11.389 0.278 -5.518 1.00 0.00 N ATOM 353 CA ASN B 3 10.623 1.510 -5.739 1.00 0.00 C ATOM 354 C ASN B 3 10.681 2.014 -7.194 1.00 0.00 C ATOM 355 O ASN B 3 11.693 1.876 -7.886 1.00 0.00 O ATOM 356 CB ASN B 3 11.011 2.584 -4.702 1.00 0.00 C ATOM 357 CG ASN B 3 12.500 2.930 -4.605 1.00 0.00 C ATOM 358 OD1 ASN B 3 13.331 2.547 -5.420 1.00 0.00 O ATOM 359 ND2 ASN B 3 12.885 3.666 -3.577 1.00 0.00 N ATOM 0 HA ASN B 3 9.571 1.272 -5.582 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.462 3.497 -4.934 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.673 2.250 -3.721 1.00 0.00 H new ATOM 0 HD21 ASN B 3 13.869 3.912 -3.466 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.198 3.988 -2.895 1.00 0.00 H new ATOM 366 N GLN B 4 9.562 2.568 -7.676 1.00 0.00 N ATOM 367 CA GLN B 4 9.331 2.925 -9.081 1.00 0.00 C ATOM 368 C GLN B 4 8.430 4.169 -9.192 1.00 0.00 C ATOM 369 O GLN B 4 7.683 4.485 -8.269 1.00 0.00 O ATOM 370 CB GLN B 4 8.651 1.742 -9.802 1.00 0.00 C ATOM 371 CG GLN B 4 9.522 0.478 -9.916 1.00 0.00 C ATOM 372 CD GLN B 4 8.845 -0.604 -10.758 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.173 -0.822 -11.920 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.879 -1.318 -10.217 1.00 0.00 N ATOM 0 H GLN B 4 8.765 2.788 -7.078 1.00 0.00 H new ATOM 0 HA GLN B 4 10.292 3.149 -9.544 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.733 1.489 -9.271 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.363 2.061 -10.804 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.482 0.737 -10.361 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.728 0.087 -8.919 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.597 -1.146 -9.252 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.413 -2.042 -10.763 1.00 0.00 H new ATOM 383 N HIS B 5 8.455 4.846 -10.345 1.00 0.00 N ATOM 384 CA HIS B 5 7.375 5.750 -10.757 1.00 0.00 C ATOM 385 C HIS B 5 6.254 4.903 -11.385 1.00 0.00 C ATOM 386 O HIS B 5 6.513 4.098 -12.287 1.00 0.00 O ATOM 387 CB HIS B 5 7.860 6.772 -11.800 1.00 0.00 C ATOM 388 CG HIS B 5 8.926 7.734 -11.346 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.764 8.801 -10.495 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.218 7.778 -11.798 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.931 9.466 -10.426 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.855 8.878 -11.212 1.00 0.00 N ATOM 0 H HIS B 5 9.220 4.784 -11.016 1.00 0.00 H new ATOM 0 HA HIS B 5 7.024 6.296 -9.881 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.238 6.226 -12.664 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.000 7.349 -12.139 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.906 9.046 -10.001 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.669 7.082 -12.490 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.104 10.347 -9.826 1.00 0.00 H new ATOM 400 N LEU B 6 5.012 5.087 -10.935 1.00 0.00 N ATOM 401 CA LEU B 6 3.840 4.328 -11.371 1.00 0.00 C ATOM 402 C LEU B 6 2.619 5.250 -11.383 1.00 0.00 C ATOM 403 O LEU B 6 2.382 5.994 -10.431 1.00 0.00 O ATOM 404 CB LEU B 6 3.606 3.141 -10.412 1.00 0.00 C ATOM 405 CG LEU B 6 4.679 2.032 -10.402 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.428 1.090 -9.220 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.668 1.226 -11.710 1.00 0.00 C ATOM 0 H LEU B 6 4.787 5.792 -10.233 1.00 0.00 H new ATOM 0 HA LEU B 6 4.004 3.939 -12.376 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.515 3.535 -9.400 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.648 2.685 -10.663 1.00 0.00 H new ATOM 0 HG LEU B 6 5.656 2.506 -10.305 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.185 0.306 -9.212 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.479 1.654 -8.288 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.440 0.639 -9.317 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.436 0.454 -11.668 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.692 0.760 -11.842 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.868 1.892 -12.549 1.00 0.00 H new ATOM 419 N CYS B 7 1.825 5.199 -12.455 1.00 0.00 N ATOM 420 CA CYS B 7 0.686 6.101 -12.649 1.00 0.00 C ATOM 421 C CYS B 7 -0.410 5.457 -13.503 1.00 0.00 C ATOM 422 O CYS B 7 -0.142 4.558 -14.307 1.00 0.00 O ATOM 423 CB CYS B 7 1.202 7.402 -13.276 1.00 0.00 C ATOM 424 SG CYS B 7 0.189 8.873 -12.984 1.00 0.00 S ATOM 0 H CYS B 7 1.953 4.530 -13.214 1.00 0.00 H new ATOM 0 HA CYS B 7 0.226 6.318 -11.685 1.00 0.00 H new ATOM 0 HB2 CYS B 7 2.205 7.594 -12.896 1.00 0.00 H new ATOM 0 HB3 CYS B 7 1.292 7.254 -14.352 1.00 0.00 H new ATOM 429 N GLY B 8 -1.649 5.914 -13.304 1.00 0.00 N ATOM 430 CA GLY B 8 -2.839 5.511 -14.066 1.00 0.00 C ATOM 431 C GLY B 8 -3.008 3.996 -14.191 1.00 0.00 C ATOM 432 O GLY B 8 -2.944 3.257 -13.206 1.00 0.00 O ATOM 0 H GLY B 8 -1.861 6.601 -12.581 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.725 5.928 -13.586 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.784 5.945 -15.064 1.00 0.00 H new ATOM 436 N SER B 9 -3.196 3.528 -15.423 1.00 0.00 N ATOM 437 CA SER B 9 -3.397 2.110 -15.754 1.00 0.00 C ATOM 438 C SER B 9 -2.226 1.222 -15.307 1.00 0.00 C ATOM 439 O SER B 9 -2.441 0.093 -14.869 1.00 0.00 O ATOM 440 CB SER B 9 -3.595 1.957 -17.271 1.00 0.00 C ATOM 441 OG SER B 9 -4.632 2.809 -17.747 1.00 0.00 O ATOM 0 H SER B 9 -3.214 4.135 -16.242 1.00 0.00 H new ATOM 0 HA SER B 9 -4.283 1.780 -15.213 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.664 2.191 -17.787 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.837 0.920 -17.505 1.00 0.00 H new ATOM 0 HG SER B 9 -4.734 2.691 -18.715 1.00 0.00 H new ATOM 447 N HIS B 10 -0.990 1.728 -15.332 1.00 0.00 N ATOM 448 CA HIS B 10 0.191 0.980 -14.883 1.00 0.00 C ATOM 449 C HIS B 10 0.309 0.912 -13.349 1.00 0.00 C ATOM 450 O HIS B 10 0.821 -0.074 -12.818 1.00 0.00 O ATOM 451 CB HIS B 10 1.442 1.568 -15.543 1.00 0.00 C ATOM 452 CG HIS B 10 1.511 1.266 -17.023 1.00 0.00 C ATOM 453 ND1 HIS B 10 1.510 0.013 -17.605 1.00 0.00 N ATOM 454 CD2 HIS B 10 1.603 2.180 -18.039 1.00 0.00 C ATOM 455 CE1 HIS B 10 1.588 0.174 -18.936 1.00 0.00 C ATOM 456 NE2 HIS B 10 1.650 1.481 -19.255 1.00 0.00 N ATOM 0 H HIS B 10 -0.778 2.669 -15.664 1.00 0.00 H new ATOM 0 HA HIS B 10 0.082 -0.057 -15.200 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.454 2.648 -15.395 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.330 1.169 -15.052 1.00 0.00 H new ATOM 0 HD1 HIS B 10 1.459 -0.878 -17.111 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.634 3.253 -17.924 1.00 0.00 H new ATOM 0 HE1 HIS B 10 1.599 -0.634 -19.652 1.00 0.00 H new ATOM 464 N LEU B 11 -0.240 1.890 -12.615 1.00 0.00 N ATOM 465 CA LEU B 11 -0.401 1.792 -11.159 1.00 0.00 C ATOM 466 C LEU B 11 -1.515 0.805 -10.793 1.00 0.00 C ATOM 467 O LEU B 11 -1.315 -0.026 -9.910 1.00 0.00 O ATOM 468 CB LEU B 11 -0.632 3.197 -10.581 1.00 0.00 C ATOM 469 CG LEU B 11 -0.808 3.254 -9.051 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.352 2.623 -8.271 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.921 4.724 -8.641 1.00 0.00 C ATOM 0 H LEU B 11 -0.583 2.765 -13.011 1.00 0.00 H new ATOM 0 HA LEU B 11 0.509 1.392 -10.712 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.211 3.830 -10.858 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.519 3.624 -11.049 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.702 2.679 -8.808 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.156 2.701 -7.202 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.447 1.573 -8.547 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.278 3.146 -8.510 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.047 4.792 -7.560 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.015 5.254 -8.935 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.782 5.174 -9.135 1.00 0.00 H new ATOM 483 N VAL B 12 -2.644 0.835 -11.508 1.00 0.00 N ATOM 484 CA VAL B 12 -3.733 -0.156 -11.368 1.00 0.00 C ATOM 485 C VAL B 12 -3.234 -1.584 -11.661 1.00 0.00 C ATOM 486 O VAL B 12 -3.556 -2.517 -10.927 1.00 0.00 O ATOM 487 CB VAL B 12 -4.941 0.217 -12.265 1.00 0.00 C ATOM 488 CG1 VAL B 12 -6.012 -0.882 -12.342 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.620 1.499 -11.757 1.00 0.00 C ATOM 0 H VAL B 12 -2.836 1.551 -12.208 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.070 -0.137 -10.332 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.524 0.358 -13.262 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.827 -0.552 -12.986 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.572 -1.791 -12.751 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.399 -1.084 -11.343 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.465 1.743 -12.401 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.973 1.344 -10.738 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.904 2.321 -11.772 1.00 0.00 H new ATOM 499 N GLU B 13 -2.405 -1.752 -12.694 1.00 0.00 N ATOM 500 CA GLU B 13 -1.721 -3.000 -13.046 1.00 0.00 C ATOM 501 C GLU B 13 -0.759 -3.457 -11.937 1.00 0.00 C ATOM 502 O GLU B 13 -0.799 -4.616 -11.531 1.00 0.00 O ATOM 503 CB GLU B 13 -0.971 -2.754 -14.361 1.00 0.00 C ATOM 504 CG GLU B 13 -0.193 -3.950 -14.918 1.00 0.00 C ATOM 505 CD GLU B 13 0.413 -3.616 -16.292 1.00 0.00 C ATOM 506 OE1 GLU B 13 1.071 -2.555 -16.437 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.230 -4.413 -17.244 1.00 0.00 O ATOM 0 H GLU B 13 -2.182 -0.991 -13.335 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.449 -3.803 -13.163 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.691 -2.431 -15.113 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.274 -1.929 -14.211 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.600 -4.229 -14.224 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.856 -4.811 -15.007 1.00 0.00 H new ATOM 514 N ALA B 14 0.074 -2.553 -11.413 1.00 0.00 N ATOM 515 CA ALA B 14 1.007 -2.870 -10.326 1.00 0.00 C ATOM 516 C ALA B 14 0.279 -3.303 -9.041 1.00 0.00 C ATOM 517 O ALA B 14 0.635 -4.328 -8.459 1.00 0.00 O ATOM 518 CB ALA B 14 1.920 -1.660 -10.095 1.00 0.00 C ATOM 0 H ALA B 14 0.121 -1.584 -11.728 1.00 0.00 H new ATOM 0 HA ALA B 14 1.615 -3.727 -10.616 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.620 -1.881 -9.289 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.475 -1.443 -11.008 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.315 -0.795 -9.824 1.00 0.00 H new ATOM 524 N LEU B 15 -0.781 -2.587 -8.644 1.00 0.00 N ATOM 525 CA LEU B 15 -1.656 -2.959 -7.526 1.00 0.00 C ATOM 526 C LEU B 15 -2.234 -4.366 -7.722 1.00 0.00 C ATOM 527 O LEU B 15 -2.047 -5.226 -6.862 1.00 0.00 O ATOM 528 CB LEU B 15 -2.773 -1.904 -7.384 1.00 0.00 C ATOM 529 CG LEU B 15 -2.302 -0.575 -6.757 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.314 0.539 -7.036 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.130 -0.715 -5.238 1.00 0.00 C ATOM 0 H LEU B 15 -1.059 -1.718 -9.099 1.00 0.00 H new ATOM 0 HA LEU B 15 -1.073 -2.982 -6.605 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.194 -1.701 -8.368 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.575 -2.318 -6.773 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.342 -0.323 -7.207 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.965 1.469 -6.586 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.419 0.674 -8.113 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.279 0.269 -6.608 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.797 0.235 -4.820 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.082 -0.996 -4.788 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.388 -1.484 -5.025 1.00 0.00 H new ATOM 543 N TYR B 16 -2.833 -4.651 -8.882 1.00 0.00 N ATOM 544 CA TYR B 16 -3.336 -5.986 -9.231 1.00 0.00 C ATOM 545 C TYR B 16 -2.258 -7.083 -9.129 1.00 0.00 C ATOM 546 O TYR B 16 -2.517 -8.148 -8.563 1.00 0.00 O ATOM 547 CB TYR B 16 -3.951 -5.940 -10.638 1.00 0.00 C ATOM 548 CG TYR B 16 -4.346 -7.300 -11.178 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.441 -7.992 -10.623 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.589 -7.897 -12.206 1.00 0.00 C ATOM 551 CE1 TYR B 16 -5.779 -9.277 -11.089 1.00 0.00 C ATOM 552 CE2 TYR B 16 -3.925 -9.178 -12.682 1.00 0.00 C ATOM 553 CZ TYR B 16 -5.017 -9.877 -12.120 1.00 0.00 C ATOM 554 OH TYR B 16 -5.335 -11.119 -12.581 1.00 0.00 O ATOM 0 H TYR B 16 -2.985 -3.956 -9.613 1.00 0.00 H new ATOM 0 HA TYR B 16 -4.100 -6.257 -8.502 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.831 -5.298 -10.619 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.237 -5.481 -11.322 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.023 -7.535 -9.837 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.748 -7.369 -12.630 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.619 -9.804 -10.660 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.348 -9.627 -13.477 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.708 -11.375 -13.289 1.00 0.00 H new ATOM 564 N LEU B 17 -1.043 -6.823 -9.620 1.00 0.00 N ATOM 565 CA LEU B 17 0.066 -7.790 -9.617 1.00 0.00 C ATOM 566 C LEU B 17 0.705 -7.988 -8.235 1.00 0.00 C ATOM 567 O LEU B 17 1.125 -9.100 -7.916 1.00 0.00 O ATOM 568 CB LEU B 17 1.119 -7.363 -10.657 1.00 0.00 C ATOM 569 CG LEU B 17 0.672 -7.506 -12.127 1.00 0.00 C ATOM 570 CD1 LEU B 17 1.722 -6.862 -13.047 1.00 0.00 C ATOM 571 CD2 LEU B 17 0.470 -8.973 -12.536 1.00 0.00 C ATOM 0 H LEU B 17 -0.796 -5.925 -10.036 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.351 -8.761 -9.886 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.389 -6.323 -10.474 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.020 -7.958 -10.506 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.288 -7.000 -12.227 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.407 -6.963 -14.086 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.823 -5.805 -12.800 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.681 -7.361 -12.909 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.156 -9.020 -13.579 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.407 -9.517 -12.414 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.296 -9.424 -11.906 1.00 0.00 H new ATOM 583 N VAL B 18 0.745 -6.943 -7.406 1.00 0.00 N ATOM 584 CA VAL B 18 1.204 -7.018 -6.004 1.00 0.00 C ATOM 585 C VAL B 18 0.184 -7.774 -5.146 1.00 0.00 C ATOM 586 O VAL B 18 0.560 -8.620 -4.333 1.00 0.00 O ATOM 587 CB VAL B 18 1.471 -5.609 -5.420 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.592 -5.588 -3.885 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.777 -5.046 -6.002 1.00 0.00 C ATOM 0 H VAL B 18 0.457 -6.005 -7.686 1.00 0.00 H new ATOM 0 HA VAL B 18 2.146 -7.566 -5.990 1.00 0.00 H new ATOM 0 HB VAL B 18 0.607 -5.004 -5.695 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.779 -4.568 -3.549 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.665 -5.952 -3.442 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.418 -6.229 -3.576 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.962 -4.054 -5.589 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.605 -5.707 -5.744 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.692 -4.977 -7.087 1.00 0.00 H new ATOM 599 N CYS B 19 -1.108 -7.486 -5.329 1.00 0.00 N ATOM 600 CA CYS B 19 -2.168 -8.039 -4.486 1.00 0.00 C ATOM 601 C CYS B 19 -2.591 -9.457 -4.886 1.00 0.00 C ATOM 602 O CYS B 19 -2.844 -10.264 -3.991 1.00 0.00 O ATOM 603 CB CYS B 19 -3.358 -7.076 -4.471 1.00 0.00 C ATOM 604 SG CYS B 19 -2.984 -5.462 -3.731 1.00 0.00 S ATOM 0 H CYS B 19 -1.446 -6.865 -6.064 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.767 -8.139 -3.477 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.704 -6.925 -5.493 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.179 -7.536 -3.921 1.00 0.00 H new ATOM 609 N GLY B 20 -2.621 -9.786 -6.182 1.00 0.00 N ATOM 610 CA GLY B 20 -3.233 -11.014 -6.712 1.00 0.00 C ATOM 611 C GLY B 20 -2.761 -12.290 -5.994 1.00 0.00 C ATOM 612 O GLY B 20 -1.560 -12.482 -5.811 1.00 0.00 O ATOM 0 H GLY B 20 -2.213 -9.196 -6.908 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -4.317 -10.937 -6.626 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -3.002 -11.097 -7.774 1.00 0.00 H new ATOM 616 N GLU B 21 -3.642 -13.201 -5.571 1.00 0.00 N ATOM 617 CA GLU B 21 -5.082 -13.295 -5.875 1.00 0.00 C ATOM 618 C GLU B 21 -6.000 -12.358 -5.051 1.00 0.00 C ATOM 619 O GLU B 21 -7.208 -12.319 -5.303 1.00 0.00 O ATOM 620 CB GLU B 21 -5.539 -14.757 -5.701 1.00 0.00 C ATOM 621 CG GLU B 21 -4.840 -15.731 -6.664 1.00 0.00 C ATOM 622 CD GLU B 21 -5.404 -17.153 -6.513 1.00 0.00 C ATOM 623 OE1 GLU B 21 -4.955 -17.901 -5.611 1.00 0.00 O ATOM 624 OE2 GLU B 21 -6.300 -17.540 -7.302 1.00 0.00 O ATOM 0 H GLU B 21 -3.346 -13.958 -4.955 1.00 0.00 H new ATOM 0 HA GLU B 21 -5.188 -12.956 -6.906 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -5.347 -15.071 -4.675 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -6.616 -14.815 -5.856 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -4.972 -15.390 -7.691 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -3.768 -15.738 -6.466 1.00 0.00 H new ATOM 631 N ARG B 22 -5.468 -11.590 -4.085 1.00 0.00 N ATOM 632 CA ARG B 22 -6.238 -10.586 -3.327 1.00 0.00 C ATOM 633 C ARG B 22 -6.732 -9.463 -4.257 1.00 0.00 C ATOM 634 O ARG B 22 -6.102 -9.170 -5.280 1.00 0.00 O ATOM 635 CB ARG B 22 -5.401 -9.977 -2.182 1.00 0.00 C ATOM 636 CG ARG B 22 -4.763 -11.001 -1.223 1.00 0.00 C ATOM 637 CD ARG B 22 -3.665 -10.370 -0.351 1.00 0.00 C ATOM 638 NE ARG B 22 -2.455 -10.070 -1.142 1.00 0.00 N ATOM 639 CZ ARG B 22 -1.296 -9.611 -0.680 1.00 0.00 C ATOM 640 NH1 ARG B 22 -1.093 -9.313 0.583 1.00 0.00 N ATOM 641 NH2 ARG B 22 -0.271 -9.431 -1.479 1.00 0.00 N ATOM 0 H ARG B 22 -4.489 -11.647 -3.806 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.097 -11.098 -2.893 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -4.609 -9.367 -2.616 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -6.038 -9.308 -1.603 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -5.535 -11.426 -0.582 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -4.339 -11.823 -1.800 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -4.041 -9.453 0.103 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.410 -11.048 0.463 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.514 -10.232 -2.147 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.845 -9.431 1.262 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.183 -8.964 0.885 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.356 -9.644 -2.473 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.610 -9.078 -1.106 1.00 0.00 H new ATOM 655 N GLY B 23 -7.816 -8.785 -3.872 1.00 0.00 N ATOM 656 CA GLY B 23 -8.294 -7.555 -4.521 1.00 0.00 C ATOM 657 C GLY B 23 -7.480 -6.337 -4.083 1.00 0.00 C ATOM 658 O GLY B 23 -6.491 -6.469 -3.360 1.00 0.00 O ATOM 0 H GLY B 23 -8.398 -9.078 -3.087 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.231 -7.666 -5.604 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.345 -7.398 -4.277 1.00 0.00 H new ATOM 662 N PHE B 24 -7.895 -5.144 -4.510 1.00 0.00 N ATOM 663 CA PHE B 24 -7.217 -3.883 -4.197 1.00 0.00 C ATOM 664 C PHE B 24 -8.144 -2.662 -4.305 1.00 0.00 C ATOM 665 O PHE B 24 -9.137 -2.678 -5.038 1.00 0.00 O ATOM 666 CB PHE B 24 -5.970 -3.716 -5.087 1.00 0.00 C ATOM 667 CG PHE B 24 -6.264 -3.522 -6.565 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.475 -4.645 -7.391 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.342 -2.228 -7.112 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.782 -4.472 -8.751 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.636 -2.056 -8.475 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.858 -3.177 -9.295 1.00 0.00 C ATOM 0 H PHE B 24 -8.724 -5.023 -5.092 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.906 -3.934 -3.154 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.398 -2.860 -4.729 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.336 -4.595 -4.969 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.400 -5.640 -6.978 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.176 -1.366 -6.483 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.960 -5.333 -9.379 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.692 -1.062 -8.894 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.087 -3.044 -10.342 1.00 0.00 H new ATOM 682 N PHE B 25 -7.792 -1.596 -3.585 1.00 0.00 N ATOM 683 CA PHE B 25 -8.433 -0.283 -3.638 1.00 0.00 C ATOM 684 C PHE B 25 -7.621 0.698 -4.500 1.00 0.00 C ATOM 685 O PHE B 25 -6.391 0.631 -4.552 1.00 0.00 O ATOM 686 CB PHE B 25 -8.599 0.243 -2.208 1.00 0.00 C ATOM 687 CG PHE B 25 -9.362 1.550 -2.117 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.740 1.579 -2.405 1.00 0.00 C ATOM 689 CD2 PHE B 25 -8.696 2.741 -1.766 1.00 0.00 C ATOM 690 CE1 PHE B 25 -11.446 2.794 -2.342 1.00 0.00 C ATOM 691 CE2 PHE B 25 -9.405 3.952 -1.692 1.00 0.00 C ATOM 692 CZ PHE B 25 -10.779 3.981 -1.981 1.00 0.00 C ATOM 0 H PHE B 25 -7.019 -1.626 -2.920 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.413 -0.378 -4.105 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.116 -0.510 -1.613 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.612 0.378 -1.765 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.255 0.669 -2.674 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.637 2.723 -1.553 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.501 2.817 -2.571 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.893 4.861 -1.413 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.323 4.912 -1.927 1.00 0.00 H new