USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 346 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 12 SER OG : rot 138:sc= 0.122 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.0378 K(o=0.16,f=-1.6) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -105:sc= -2.06! USER MOD Single : A 9 SER OG : rot 37:sc= 1.25 USER MOD Single : A 14 TYR OH : rot 180:sc=-0.00918 USER MOD Single : A 18 ASN : amide:sc= -0.366 K(o=-0.37,f=-2.7!) USER MOD Single : A 19 TYR OH : rot -168:sc= 0.0181 USER MOD Single : A 21 ASN : amide:sc= -0.222 K(o=-0.22,f=-3!) USER MOD Single : B 1 PHE N :NH3+ -132:sc= -3.36! (180deg=-6.07!) USER MOD Single : B 3 ASN : amide:sc= -1.85! C(o=-1.8!,f=-0.61!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -3.83! C(o=-3.8!,f=-2.8!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot -10:sc= -3.01! USER MOD Single : B 27 THR OG1 : rot 180:sc= -1.37 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -9.693 5.081 1.369 1.00 0.00 N ATOM 11 CA ILE A 2 -8.390 4.534 0.891 1.00 0.00 C ATOM 12 C ILE A 2 -7.701 5.573 0.014 1.00 0.00 C ATOM 13 O ILE A 2 -6.608 6.022 0.293 1.00 0.00 O ATOM 14 CB ILE A 2 -8.644 3.261 0.081 1.00 0.00 C ATOM 15 CG1 ILE A 2 -9.036 2.127 1.052 1.00 0.00 C ATOM 16 CG2 ILE A 2 -7.386 2.903 -0.724 1.00 0.00 C ATOM 17 CD1 ILE A 2 -8.032 0.965 1.004 1.00 0.00 C ATOM 0 HA ILE A 2 -7.752 4.299 1.743 1.00 0.00 H new ATOM 0 HB ILE A 2 -9.459 3.412 -0.626 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.090 2.520 2.067 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.031 1.759 0.799 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.569 1.996 -1.300 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.143 3.721 -1.402 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.552 2.737 -0.042 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.343 0.187 1.701 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.998 0.555 -0.005 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -7.042 1.327 1.282 1.00 0.00 H new ATOM 29 N VAL A 3 -8.347 5.964 -1.037 1.00 0.00 N ATOM 30 CA VAL A 3 -7.763 6.986 -1.943 1.00 0.00 C ATOM 31 C VAL A 3 -7.258 8.140 -1.089 1.00 0.00 C ATOM 32 O VAL A 3 -6.211 8.709 -1.324 1.00 0.00 O ATOM 33 CB VAL A 3 -8.869 7.454 -2.905 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.924 8.985 -3.028 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.613 6.849 -4.285 1.00 0.00 C ATOM 0 H VAL A 3 -9.266 5.618 -1.314 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.932 6.587 -2.525 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.826 7.121 -2.503 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.720 9.266 -3.718 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.121 9.422 -2.049 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.970 9.354 -3.405 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -9.392 7.174 -4.975 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.641 7.179 -4.652 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.623 5.761 -4.213 1.00 0.00 H new ATOM 45 N GLU A 4 -8.018 8.483 -0.101 1.00 0.00 N ATOM 46 CA GLU A 4 -7.621 9.608 0.792 1.00 0.00 C ATOM 47 C GLU A 4 -6.351 9.244 1.568 1.00 0.00 C ATOM 48 O GLU A 4 -5.784 10.066 2.261 1.00 0.00 O ATOM 49 CB GLU A 4 -8.753 9.911 1.777 1.00 0.00 C ATOM 50 CG GLU A 4 -8.483 11.251 2.466 1.00 0.00 C ATOM 51 CD GLU A 4 -9.399 11.399 3.682 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.672 10.395 4.320 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.811 12.515 3.957 1.00 0.00 O ATOM 0 H GLU A 4 -8.904 8.035 0.134 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.425 10.489 0.181 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.707 9.946 1.252 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.826 9.116 2.519 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.439 11.308 2.776 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.654 12.071 1.768 1.00 0.00 H new ATOM 60 N GLN A 5 -5.894 8.025 1.463 1.00 0.00 N ATOM 61 CA GLN A 5 -4.661 7.632 2.201 1.00 0.00 C ATOM 62 C GLN A 5 -3.478 7.570 1.239 1.00 0.00 C ATOM 63 O GLN A 5 -2.402 8.054 1.529 1.00 0.00 O ATOM 64 CB GLN A 5 -4.868 6.261 2.850 1.00 0.00 C ATOM 65 CG GLN A 5 -4.896 6.421 4.371 1.00 0.00 C ATOM 66 CD GLN A 5 -4.342 5.158 5.031 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.903 4.089 4.889 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.258 5.236 5.753 1.00 0.00 N ATOM 0 H GLN A 5 -6.319 7.288 0.901 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.454 8.372 2.974 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.801 5.818 2.502 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.066 5.583 2.559 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.304 7.287 4.666 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.916 6.602 4.709 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.788 6.133 5.872 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.881 4.400 6.199 1.00 0.00 H new ATOM 77 N CYS A 6 -3.665 6.973 0.100 1.00 0.00 N ATOM 78 CA CYS A 6 -2.546 6.872 -0.884 1.00 0.00 C ATOM 79 C CYS A 6 -2.776 7.840 -2.045 1.00 0.00 C ATOM 80 O CYS A 6 -1.913 8.613 -2.403 1.00 0.00 O ATOM 81 CB CYS A 6 -2.471 5.442 -1.418 1.00 0.00 C ATOM 82 SG CYS A 6 -2.262 4.298 -0.033 1.00 0.00 S ATOM 0 H CYS A 6 -4.544 6.549 -0.197 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.610 7.131 -0.389 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.379 5.200 -1.971 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.638 5.345 -2.114 1.00 0.00 H new ATOM 87 N CYS A 7 -3.929 7.805 -2.647 1.00 0.00 N ATOM 88 CA CYS A 7 -4.182 8.727 -3.784 1.00 0.00 C ATOM 89 C CYS A 7 -3.806 10.150 -3.372 1.00 0.00 C ATOM 90 O CYS A 7 -3.347 10.940 -4.171 1.00 0.00 O ATOM 91 CB CYS A 7 -5.665 8.688 -4.156 1.00 0.00 C ATOM 92 SG CYS A 7 -5.953 9.561 -5.722 1.00 0.00 S ATOM 0 H CYS A 7 -4.701 7.184 -2.404 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.583 8.419 -4.641 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.997 7.653 -4.244 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.257 9.146 -3.364 1.00 0.00 H new ATOM 97 N THR A 8 -4.013 10.485 -2.127 1.00 0.00 N ATOM 98 CA THR A 8 -3.683 11.863 -1.662 1.00 0.00 C ATOM 99 C THR A 8 -2.192 11.979 -1.344 1.00 0.00 C ATOM 100 O THR A 8 -1.625 13.052 -1.398 1.00 0.00 O ATOM 101 CB THR A 8 -4.494 12.191 -0.408 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.731 11.499 -0.457 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.752 13.698 -0.343 1.00 0.00 C ATOM 0 H THR A 8 -4.396 9.865 -1.413 1.00 0.00 H new ATOM 0 HA THR A 8 -3.931 12.566 -2.457 1.00 0.00 H new ATOM 0 HB THR A 8 -3.938 11.883 0.477 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.449 12.128 -0.677 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.330 13.930 0.551 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.801 14.229 -0.308 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.309 14.010 -1.226 1.00 0.00 H new ATOM 111 N SER A 9 -1.549 10.899 -1.010 1.00 0.00 N ATOM 112 CA SER A 9 -0.094 10.990 -0.691 1.00 0.00 C ATOM 113 C SER A 9 0.554 9.604 -0.697 1.00 0.00 C ATOM 114 O SER A 9 -0.025 8.629 -1.125 1.00 0.00 O ATOM 115 CB SER A 9 0.082 11.633 0.685 1.00 0.00 C ATOM 116 OG SER A 9 0.143 13.045 0.533 1.00 0.00 O ATOM 0 H SER A 9 -1.958 9.967 -0.943 1.00 0.00 H new ATOM 0 HA SER A 9 0.393 11.600 -1.452 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.748 11.360 1.337 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.993 11.266 1.158 1.00 0.00 H new ATOM 0 HG SER A 9 -0.468 13.324 -0.180 1.00 0.00 H new ATOM 122 N ILE A 10 1.767 9.521 -0.231 1.00 0.00 N ATOM 123 CA ILE A 10 2.483 8.218 -0.216 1.00 0.00 C ATOM 124 C ILE A 10 2.013 7.375 0.968 1.00 0.00 C ATOM 125 O ILE A 10 1.707 7.883 2.028 1.00 0.00 O ATOM 126 CB ILE A 10 3.985 8.478 -0.083 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.496 9.191 -1.338 1.00 0.00 C ATOM 128 CG2 ILE A 10 4.722 7.149 0.083 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.981 10.630 -1.362 1.00 0.00 C ATOM 0 H ILE A 10 2.297 10.308 0.143 1.00 0.00 H new ATOM 0 HA ILE A 10 2.274 7.681 -1.141 1.00 0.00 H new ATOM 0 HB ILE A 10 4.166 9.105 0.790 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.586 9.185 -1.353 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.162 8.661 -2.230 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.792 7.336 0.178 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.361 6.642 0.978 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.539 6.520 -0.788 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.348 11.133 -2.257 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.891 10.626 -1.369 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.337 11.159 -0.478 1.00 0.00 H new ATOM 141 N CYS A 11 1.967 6.082 0.797 1.00 0.00 N ATOM 142 CA CYS A 11 1.533 5.195 1.910 1.00 0.00 C ATOM 143 C CYS A 11 2.702 4.298 2.308 1.00 0.00 C ATOM 144 O CYS A 11 3.796 4.421 1.793 1.00 0.00 O ATOM 145 CB CYS A 11 0.363 4.318 1.458 1.00 0.00 C ATOM 146 SG CYS A 11 -1.127 5.328 1.283 1.00 0.00 S ATOM 0 H CYS A 11 2.212 5.602 -0.069 1.00 0.00 H new ATOM 0 HA CYS A 11 1.216 5.805 2.756 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.602 3.838 0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.191 3.523 2.183 1.00 0.00 H new ATOM 151 N SER A 12 2.479 3.389 3.212 1.00 0.00 N ATOM 152 CA SER A 12 3.575 2.478 3.636 1.00 0.00 C ATOM 153 C SER A 12 3.615 1.273 2.695 1.00 0.00 C ATOM 154 O SER A 12 2.658 0.537 2.575 1.00 0.00 O ATOM 155 CB SER A 12 3.316 2.010 5.067 1.00 0.00 C ATOM 156 OG SER A 12 2.374 2.882 5.678 1.00 0.00 O ATOM 0 H SER A 12 1.584 3.237 3.677 1.00 0.00 H new ATOM 0 HA SER A 12 4.531 3.001 3.597 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.937 0.988 5.066 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.246 2.004 5.635 1.00 0.00 H new ATOM 0 HG SER A 12 1.731 2.356 6.198 1.00 0.00 H new ATOM 162 N LEU A 13 4.717 1.072 2.022 1.00 0.00 N ATOM 163 CA LEU A 13 4.823 -0.080 1.082 1.00 0.00 C ATOM 164 C LEU A 13 4.178 -1.319 1.707 1.00 0.00 C ATOM 165 O LEU A 13 3.283 -1.911 1.138 1.00 0.00 O ATOM 166 CB LEU A 13 6.301 -0.359 0.786 1.00 0.00 C ATOM 167 CG LEU A 13 6.433 -1.533 -0.193 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.285 -2.852 0.568 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.348 -1.445 -1.273 1.00 0.00 C ATOM 0 H LEU A 13 5.550 1.658 2.084 1.00 0.00 H new ATOM 0 HA LEU A 13 4.305 0.160 0.153 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.769 0.530 0.364 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.828 -0.587 1.712 1.00 0.00 H new ATOM 0 HG LEU A 13 7.413 -1.489 -0.668 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.379 -3.686 -0.128 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.064 -2.923 1.327 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.307 -2.888 1.047 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.452 -2.283 -1.962 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.364 -1.480 -0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.456 -0.509 -1.821 1.00 0.00 H new ATOM 181 N TYR A 14 4.609 -1.719 2.875 1.00 0.00 N ATOM 182 CA TYR A 14 3.988 -2.917 3.506 1.00 0.00 C ATOM 183 C TYR A 14 2.499 -2.652 3.681 1.00 0.00 C ATOM 184 O TYR A 14 1.665 -3.489 3.399 1.00 0.00 O ATOM 185 CB TYR A 14 4.628 -3.200 4.867 1.00 0.00 C ATOM 186 CG TYR A 14 4.738 -1.926 5.669 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.648 -1.481 6.428 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.934 -1.197 5.662 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.752 -0.304 7.180 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.038 -0.018 6.413 1.00 0.00 C ATOM 191 CZ TYR A 14 4.948 0.427 7.174 1.00 0.00 C ATOM 192 OH TYR A 14 5.052 1.587 7.915 1.00 0.00 O ATOM 0 H TYR A 14 5.354 -1.274 3.412 1.00 0.00 H new ATOM 0 HA TYR A 14 4.145 -3.787 2.869 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.031 -3.931 5.412 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.617 -3.637 4.728 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.727 -2.046 6.433 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.775 -1.543 5.079 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.911 0.040 7.764 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.958 0.548 6.405 1.00 0.00 H new ATOM 0 HH TYR A 14 5.947 1.969 7.800 1.00 0.00 H new ATOM 202 N GLN A 15 2.165 -1.479 4.128 1.00 0.00 N ATOM 203 CA GLN A 15 0.729 -1.128 4.304 1.00 0.00 C ATOM 204 C GLN A 15 0.047 -1.198 2.943 1.00 0.00 C ATOM 205 O GLN A 15 -1.099 -1.582 2.823 1.00 0.00 O ATOM 206 CB GLN A 15 0.609 0.289 4.875 1.00 0.00 C ATOM 207 CG GLN A 15 -0.865 0.618 5.120 1.00 0.00 C ATOM 208 CD GLN A 15 -1.046 1.104 6.558 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.196 1.790 7.092 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.124 0.774 7.215 1.00 0.00 N ATOM 0 H GLN A 15 2.825 -0.744 4.381 1.00 0.00 H new ATOM 0 HA GLN A 15 0.254 -1.824 4.995 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.169 0.366 5.807 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.043 1.010 4.182 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.199 1.385 4.421 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.480 -0.264 4.943 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.838 0.199 6.768 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.253 1.092 8.176 1.00 0.00 H new ATOM 219 N LEU A 16 0.762 -0.848 1.912 1.00 0.00 N ATOM 220 CA LEU A 16 0.185 -0.910 0.540 1.00 0.00 C ATOM 221 C LEU A 16 0.080 -2.374 0.138 1.00 0.00 C ATOM 222 O LEU A 16 -0.868 -2.796 -0.494 1.00 0.00 O ATOM 223 CB LEU A 16 1.102 -0.167 -0.438 1.00 0.00 C ATOM 224 CG LEU A 16 0.804 -0.602 -1.876 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.158 0.533 -2.831 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.648 -1.828 -2.230 1.00 0.00 C ATOM 0 H LEU A 16 1.727 -0.520 1.960 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.799 -0.442 0.520 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.957 0.909 -0.338 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.145 -0.372 -0.197 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.254 -0.848 -1.964 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.947 0.226 -3.855 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.564 1.413 -2.586 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.217 0.772 -2.735 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.433 -2.134 -3.254 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.706 -1.580 -2.140 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.407 -2.644 -1.549 1.00 0.00 H new ATOM 238 N GLU A 17 1.049 -3.154 0.516 1.00 0.00 N ATOM 239 CA GLU A 17 1.015 -4.598 0.176 1.00 0.00 C ATOM 240 C GLU A 17 -0.107 -5.250 0.973 1.00 0.00 C ATOM 241 O GLU A 17 -0.686 -6.237 0.562 1.00 0.00 O ATOM 242 CB GLU A 17 2.356 -5.249 0.527 1.00 0.00 C ATOM 243 CG GLU A 17 2.204 -6.772 0.514 1.00 0.00 C ATOM 244 CD GLU A 17 2.206 -7.304 1.949 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.195 -7.158 2.616 1.00 0.00 O ATOM 246 OE2 GLU A 17 3.219 -7.849 2.356 1.00 0.00 O ATOM 0 H GLU A 17 1.866 -2.852 1.048 1.00 0.00 H new ATOM 0 HA GLU A 17 0.839 -4.728 -0.892 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.119 -4.943 -0.189 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.688 -4.915 1.510 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.276 -7.050 0.014 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.019 -7.223 -0.052 1.00 0.00 H new ATOM 253 N ASN A 18 -0.436 -4.689 2.099 1.00 0.00 N ATOM 254 CA ASN A 18 -1.542 -5.257 2.909 1.00 0.00 C ATOM 255 C ASN A 18 -2.784 -5.312 2.026 1.00 0.00 C ATOM 256 O ASN A 18 -3.695 -6.086 2.249 1.00 0.00 O ATOM 257 CB ASN A 18 -1.808 -4.357 4.115 1.00 0.00 C ATOM 258 CG ASN A 18 -1.351 -5.062 5.392 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.250 -6.272 5.428 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.067 -4.352 6.450 1.00 0.00 N ATOM 0 H ASN A 18 0.013 -3.862 2.493 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.283 -6.254 3.267 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.278 -3.412 4.000 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.870 -4.121 4.178 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.760 -4.813 7.307 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.152 -3.336 6.420 1.00 0.00 H new ATOM 267 N TYR A 19 -2.812 -4.491 1.014 1.00 0.00 N ATOM 268 CA TYR A 19 -3.971 -4.472 0.083 1.00 0.00 C ATOM 269 C TYR A 19 -3.982 -5.765 -0.731 1.00 0.00 C ATOM 270 O TYR A 19 -3.926 -5.739 -1.939 1.00 0.00 O ATOM 271 CB TYR A 19 -3.827 -3.283 -0.872 1.00 0.00 C ATOM 272 CG TYR A 19 -3.748 -2.001 -0.079 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.380 -1.907 1.167 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.048 -0.901 -0.593 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.313 -0.716 1.901 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.980 0.292 0.141 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.615 0.384 1.387 1.00 0.00 C ATOM 278 OH TYR A 19 -3.549 1.558 2.111 1.00 0.00 O ATOM 0 H TYR A 19 -2.072 -3.825 0.791 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.898 -4.383 0.650 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.931 -3.400 -1.482 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.676 -3.248 -1.555 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.920 -2.754 1.563 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.561 -0.972 -1.554 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.799 -0.646 2.863 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.439 1.139 -0.254 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.198 2.274 1.542 1.00 0.00 H new ATOM 288 N CYS A 20 -4.045 -6.896 -0.081 1.00 0.00 N ATOM 289 CA CYS A 20 -4.050 -8.183 -0.836 1.00 0.00 C ATOM 290 C CYS A 20 -5.294 -8.990 -0.485 1.00 0.00 C ATOM 291 O CYS A 20 -6.247 -8.486 0.076 1.00 0.00 O ATOM 292 CB CYS A 20 -2.815 -9.004 -0.465 1.00 0.00 C ATOM 293 SG CYS A 20 -2.198 -9.868 -1.930 1.00 0.00 S ATOM 0 H CYS A 20 -4.093 -6.985 0.934 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.044 -7.961 -1.903 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.040 -8.352 -0.062 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.065 -9.723 0.315 1.00 0.00 H new ATOM 298 N ASN A 21 -5.278 -10.246 -0.814 1.00 0.00 N ATOM 299 CA ASN A 21 -6.444 -11.122 -0.510 1.00 0.00 C ATOM 300 C ASN A 21 -5.950 -12.415 0.144 1.00 0.00 C ATOM 301 O ASN A 21 -6.102 -12.543 1.347 1.00 0.00 O ATOM 302 CB ASN A 21 -7.186 -11.456 -1.806 1.00 0.00 C ATOM 303 CG ASN A 21 -8.651 -11.765 -1.490 1.00 0.00 C ATOM 304 OD1 ASN A 21 -9.125 -11.473 -0.410 1.00 0.00 O ATOM 305 ND2 ASN A 21 -9.395 -12.348 -2.390 1.00 0.00 N ATOM 306 OXT ASN A 21 -5.427 -13.254 -0.571 1.00 0.00 O ATOM 0 H ASN A 21 -4.502 -10.711 -1.285 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.120 -10.604 0.170 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.122 -10.619 -2.501 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.720 -12.312 -2.294 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.372 -12.558 -2.186 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.999 -12.594 -3.297 1.00 0.00 H new ATOM 314 N PHE B 1 6.407 1.452 -2.172 1.00 0.00 N ATOM 315 CA PHE B 1 7.122 1.262 -3.465 1.00 0.00 C ATOM 316 C PHE B 1 7.653 2.614 -3.954 1.00 0.00 C ATOM 317 O PHE B 1 8.839 2.876 -3.909 1.00 0.00 O ATOM 318 CB PHE B 1 6.155 0.677 -4.496 1.00 0.00 C ATOM 319 CG PHE B 1 6.605 -0.713 -4.877 1.00 0.00 C ATOM 320 CD1 PHE B 1 7.963 -0.969 -5.118 1.00 0.00 C ATOM 321 CD2 PHE B 1 5.668 -1.747 -4.989 1.00 0.00 C ATOM 322 CE1 PHE B 1 8.380 -2.261 -5.472 1.00 0.00 C ATOM 323 CE2 PHE B 1 6.084 -3.037 -5.342 1.00 0.00 C ATOM 324 CZ PHE B 1 7.440 -3.294 -5.584 1.00 0.00 C ATOM 0 H1 PHE B 1 6.732 0.740 -1.487 1.00 0.00 H new ATOM 0 H2 PHE B 1 6.605 2.404 -1.802 1.00 0.00 H new ATOM 0 H3 PHE B 1 5.383 1.345 -2.322 1.00 0.00 H new ATOM 0 HA PHE B 1 7.958 0.577 -3.328 1.00 0.00 H new ATOM 0 HB2 PHE B 1 5.146 0.644 -4.086 1.00 0.00 H new ATOM 0 HB3 PHE B 1 6.120 1.314 -5.380 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.687 -0.172 -5.031 1.00 0.00 H new ATOM 0 HD2 PHE B 1 4.623 -1.550 -4.803 1.00 0.00 H new ATOM 0 HE1 PHE B 1 9.425 -2.459 -5.658 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.360 -3.834 -5.428 1.00 0.00 H new ATOM 0 HZ PHE B 1 7.761 -4.289 -5.857 1.00 0.00 H new ATOM 336 N VAL B 2 6.786 3.479 -4.406 1.00 0.00 N ATOM 337 CA VAL B 2 7.245 4.816 -4.879 1.00 0.00 C ATOM 338 C VAL B 2 6.713 5.886 -3.918 1.00 0.00 C ATOM 339 O VAL B 2 5.855 5.617 -3.101 1.00 0.00 O ATOM 340 CB VAL B 2 6.728 5.065 -6.304 1.00 0.00 C ATOM 341 CG1 VAL B 2 5.282 5.565 -6.261 1.00 0.00 C ATOM 342 CG2 VAL B 2 7.604 6.117 -6.989 1.00 0.00 C ATOM 0 H VAL B 2 5.781 3.318 -4.468 1.00 0.00 H new ATOM 0 HA VAL B 2 8.334 4.857 -4.897 1.00 0.00 H new ATOM 0 HB VAL B 2 6.767 4.130 -6.862 1.00 0.00 H new ATOM 0 HG11 VAL B 2 4.926 5.738 -7.277 1.00 0.00 H new ATOM 0 HG12 VAL B 2 4.653 4.817 -5.779 1.00 0.00 H new ATOM 0 HG13 VAL B 2 5.236 6.497 -5.697 1.00 0.00 H new ATOM 0 HG21 VAL B 2 7.237 6.294 -8.000 1.00 0.00 H new ATOM 0 HG22 VAL B 2 7.566 7.047 -6.422 1.00 0.00 H new ATOM 0 HG23 VAL B 2 8.633 5.760 -7.034 1.00 0.00 H new ATOM 352 N ASN B 3 7.209 7.091 -3.998 1.00 0.00 N ATOM 353 CA ASN B 3 6.712 8.148 -3.069 1.00 0.00 C ATOM 354 C ASN B 3 6.213 9.361 -3.857 1.00 0.00 C ATOM 355 O ASN B 3 6.825 10.411 -3.856 1.00 0.00 O ATOM 356 CB ASN B 3 7.838 8.583 -2.128 1.00 0.00 C ATOM 357 CG ASN B 3 9.104 8.871 -2.938 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.083 9.662 -3.860 1.00 0.00 O ATOM 359 ND2 ASN B 3 10.214 8.260 -2.629 1.00 0.00 N ATOM 0 H ASN B 3 7.928 7.388 -4.658 1.00 0.00 H new ATOM 0 HA ASN B 3 5.886 7.738 -2.488 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.539 9.473 -1.574 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.034 7.801 -1.394 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.064 8.446 -3.161 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.232 7.596 -1.855 1.00 0.00 H new ATOM 366 N GLN B 4 5.096 9.228 -4.516 1.00 0.00 N ATOM 367 CA GLN B 4 4.542 10.373 -5.292 1.00 0.00 C ATOM 368 C GLN B 4 3.052 10.123 -5.545 1.00 0.00 C ATOM 369 O GLN B 4 2.614 10.045 -6.675 1.00 0.00 O ATOM 370 CB GLN B 4 5.276 10.488 -6.632 1.00 0.00 C ATOM 371 CG GLN B 4 5.796 11.915 -6.809 1.00 0.00 C ATOM 372 CD GLN B 4 6.970 11.914 -7.791 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.110 12.059 -7.393 1.00 0.00 O ATOM 374 NE2 GLN B 4 6.740 11.757 -9.066 1.00 0.00 N ATOM 0 H GLN B 4 4.541 8.373 -4.551 1.00 0.00 H new ATOM 0 HA GLN B 4 4.674 11.298 -4.731 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.105 9.781 -6.666 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.603 10.231 -7.450 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.999 12.560 -7.179 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.113 12.320 -5.848 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.784 11.635 -9.401 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.516 11.756 -9.728 1.00 0.00 H new ATOM 383 N HIS B 5 2.271 9.982 -4.504 1.00 0.00 N ATOM 384 CA HIS B 5 0.817 9.720 -4.696 1.00 0.00 C ATOM 385 C HIS B 5 0.643 8.402 -5.463 1.00 0.00 C ATOM 386 O HIS B 5 1.397 8.095 -6.363 1.00 0.00 O ATOM 387 CB HIS B 5 0.187 10.859 -5.499 1.00 0.00 C ATOM 388 CG HIS B 5 0.264 12.140 -4.714 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.360 12.971 -4.797 1.00 0.00 N ATOM 390 CD2 HIS B 5 -0.624 12.719 -3.848 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.112 14.016 -3.992 1.00 0.00 C ATOM 392 NE2 HIS B 5 -0.090 13.904 -3.391 1.00 0.00 N ATOM 0 H HIS B 5 2.578 10.037 -3.533 1.00 0.00 H new ATOM 0 HA HIS B 5 0.328 9.653 -3.724 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.704 10.974 -6.452 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.853 10.624 -5.727 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -1.585 12.314 -3.569 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.790 14.843 -3.844 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -0.515 14.560 -2.735 1.00 0.00 H new ATOM 400 N LEU B 6 -0.342 7.618 -5.117 1.00 0.00 N ATOM 401 CA LEU B 6 -0.549 6.327 -5.836 1.00 0.00 C ATOM 402 C LEU B 6 -1.921 6.335 -6.509 1.00 0.00 C ATOM 403 O LEU B 6 -2.057 6.090 -7.695 1.00 0.00 O ATOM 404 CB LEU B 6 -0.467 5.167 -4.842 1.00 0.00 C ATOM 405 CG LEU B 6 0.790 5.315 -3.978 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.568 6.403 -2.925 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.082 3.986 -3.280 1.00 0.00 C ATOM 0 H LEU B 6 -1.010 7.814 -4.371 1.00 0.00 H new ATOM 0 HA LEU B 6 0.225 6.204 -6.594 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -1.355 5.154 -4.210 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.442 4.218 -5.377 1.00 0.00 H new ATOM 0 HG LEU B 6 1.633 5.592 -4.610 1.00 0.00 H new ATOM 0 HD11 LEU B 6 1.464 6.505 -2.313 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.357 7.351 -3.420 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -0.275 6.129 -2.291 1.00 0.00 H new ATOM 0 HD21 LEU B 6 1.976 4.087 -2.664 1.00 0.00 H new ATOM 0 HD22 LEU B 6 0.236 3.713 -2.650 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.243 3.210 -4.028 1.00 0.00 H new ATOM 419 N CYS B 7 -2.934 6.612 -5.757 1.00 0.00 N ATOM 420 CA CYS B 7 -4.307 6.647 -6.329 1.00 0.00 C ATOM 421 C CYS B 7 -4.692 5.260 -6.849 1.00 0.00 C ATOM 422 O CYS B 7 -4.052 4.271 -6.551 1.00 0.00 O ATOM 423 CB CYS B 7 -4.360 7.665 -7.473 1.00 0.00 C ATOM 424 SG CYS B 7 -4.251 9.340 -6.793 1.00 0.00 S ATOM 0 H CYS B 7 -2.876 6.819 -4.760 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.012 6.941 -5.552 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.540 7.489 -8.169 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.286 7.549 -8.036 1.00 0.00 H new ATOM 429 N GLY B 8 -5.748 5.183 -7.612 1.00 0.00 N ATOM 430 CA GLY B 8 -6.205 3.871 -8.146 1.00 0.00 C ATOM 431 C GLY B 8 -5.066 3.141 -8.870 1.00 0.00 C ATOM 432 O GLY B 8 -4.398 2.297 -8.306 1.00 0.00 O ATOM 0 H GLY B 8 -6.318 5.982 -7.890 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.576 3.252 -7.329 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.037 4.025 -8.833 1.00 0.00 H new ATOM 436 N SER B 9 -4.875 3.443 -10.124 1.00 0.00 N ATOM 437 CA SER B 9 -3.821 2.760 -10.936 1.00 0.00 C ATOM 438 C SER B 9 -2.583 2.404 -10.107 1.00 0.00 C ATOM 439 O SER B 9 -2.253 1.244 -9.959 1.00 0.00 O ATOM 440 CB SER B 9 -3.405 3.662 -12.094 1.00 0.00 C ATOM 441 OG SER B 9 -3.373 5.012 -11.654 1.00 0.00 O ATOM 0 H SER B 9 -5.412 4.146 -10.632 1.00 0.00 H new ATOM 0 HA SER B 9 -4.250 1.829 -11.307 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.424 3.366 -12.465 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.105 3.555 -12.922 1.00 0.00 H new ATOM 0 HG SER B 9 -3.104 5.592 -12.397 1.00 0.00 H new ATOM 447 N ASP B 10 -1.864 3.370 -9.594 1.00 0.00 N ATOM 448 CA ASP B 10 -0.631 3.024 -8.825 1.00 0.00 C ATOM 449 C ASP B 10 -0.920 1.882 -7.867 1.00 0.00 C ATOM 450 O ASP B 10 -0.283 0.850 -7.915 1.00 0.00 O ATOM 451 CB ASP B 10 -0.121 4.233 -8.048 1.00 0.00 C ATOM 452 CG ASP B 10 0.022 5.425 -8.996 1.00 0.00 C ATOM 453 OD1 ASP B 10 -0.564 5.380 -10.065 1.00 0.00 O ATOM 454 OD2 ASP B 10 0.717 6.362 -8.638 1.00 0.00 O ATOM 0 H ASP B 10 -2.072 4.366 -9.672 1.00 0.00 H new ATOM 0 HA ASP B 10 0.139 2.716 -9.532 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.811 4.478 -7.241 1.00 0.00 H new ATOM 0 HB3 ASP B 10 0.840 4.004 -7.587 1.00 0.00 H new ATOM 459 N LEU B 11 -1.874 2.039 -7.007 1.00 0.00 N ATOM 460 CA LEU B 11 -2.190 0.929 -6.070 1.00 0.00 C ATOM 461 C LEU B 11 -2.302 -0.350 -6.897 1.00 0.00 C ATOM 462 O LEU B 11 -1.352 -1.097 -7.015 1.00 0.00 O ATOM 463 CB LEU B 11 -3.505 1.231 -5.325 1.00 0.00 C ATOM 464 CG LEU B 11 -3.210 1.803 -3.918 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.886 2.565 -3.920 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.315 2.777 -3.496 1.00 0.00 C ATOM 0 H LEU B 11 -2.447 2.877 -6.908 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.410 0.814 -5.318 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -4.099 1.944 -5.897 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.098 0.321 -5.237 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.161 0.965 -3.222 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.693 2.961 -2.923 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.079 1.891 -4.205 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.941 3.388 -4.633 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.093 3.171 -2.504 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.367 3.599 -4.210 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.271 2.255 -3.474 1.00 0.00 H new ATOM 478 N VAL B 12 -3.440 -0.592 -7.479 1.00 0.00 N ATOM 479 CA VAL B 12 -3.620 -1.815 -8.332 1.00 0.00 C ATOM 480 C VAL B 12 -2.315 -2.106 -9.083 1.00 0.00 C ATOM 481 O VAL B 12 -1.978 -3.245 -9.339 1.00 0.00 O ATOM 482 CB VAL B 12 -4.793 -1.616 -9.331 1.00 0.00 C ATOM 483 CG1 VAL B 12 -5.173 -0.142 -9.413 1.00 0.00 C ATOM 484 CG2 VAL B 12 -4.413 -2.090 -10.741 1.00 0.00 C ATOM 0 H VAL B 12 -4.264 0.004 -7.405 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.864 -2.665 -7.694 1.00 0.00 H new ATOM 0 HB VAL B 12 -5.632 -2.207 -8.964 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.996 -0.017 -10.117 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.481 0.210 -8.428 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.314 0.437 -9.753 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.255 -1.937 -11.416 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.555 -1.520 -11.097 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.159 -3.150 -10.712 1.00 0.00 H new ATOM 494 N GLU B 13 -1.565 -1.091 -9.420 1.00 0.00 N ATOM 495 CA GLU B 13 -0.278 -1.337 -10.126 1.00 0.00 C ATOM 496 C GLU B 13 0.702 -1.920 -9.111 1.00 0.00 C ATOM 497 O GLU B 13 1.125 -3.054 -9.222 1.00 0.00 O ATOM 498 CB GLU B 13 0.267 -0.025 -10.698 1.00 0.00 C ATOM 499 CG GLU B 13 -0.664 0.470 -11.809 1.00 0.00 C ATOM 500 CD GLU B 13 -0.166 -0.039 -13.164 1.00 0.00 C ATOM 501 OE1 GLU B 13 0.147 -1.215 -13.254 1.00 0.00 O ATOM 502 OE2 GLU B 13 -0.109 0.755 -14.088 1.00 0.00 O ATOM 0 H GLU B 13 -1.786 -0.112 -9.238 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.422 -2.030 -10.955 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.342 0.725 -9.910 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.272 -0.176 -11.091 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.680 0.119 -11.629 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.699 1.559 -11.809 1.00 0.00 H new ATOM 509 N ALA B 14 1.030 -1.170 -8.095 1.00 0.00 N ATOM 510 CA ALA B 14 1.939 -1.705 -7.050 1.00 0.00 C ATOM 511 C ALA B 14 1.290 -2.964 -6.490 1.00 0.00 C ATOM 512 O ALA B 14 1.875 -4.028 -6.447 1.00 0.00 O ATOM 513 CB ALA B 14 2.097 -0.667 -5.936 1.00 0.00 C ATOM 0 H ALA B 14 0.708 -0.214 -7.946 1.00 0.00 H new ATOM 0 HA ALA B 14 2.923 -1.928 -7.462 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.764 -1.057 -5.167 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.517 0.250 -6.350 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.123 -0.454 -5.497 1.00 0.00 H new ATOM 519 N LEU B 15 0.062 -2.834 -6.087 1.00 0.00 N ATOM 520 CA LEU B 15 -0.695 -3.995 -5.547 1.00 0.00 C ATOM 521 C LEU B 15 -0.560 -5.169 -6.516 1.00 0.00 C ATOM 522 O LEU B 15 -0.604 -6.319 -6.127 1.00 0.00 O ATOM 523 CB LEU B 15 -2.174 -3.610 -5.406 1.00 0.00 C ATOM 524 CG LEU B 15 -2.414 -2.965 -4.038 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.669 -1.636 -3.958 1.00 0.00 C ATOM 526 CD2 LEU B 15 -3.906 -2.702 -3.853 1.00 0.00 C ATOM 0 H LEU B 15 -0.460 -1.958 -6.109 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.300 -4.279 -4.571 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.456 -2.918 -6.199 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.802 -4.494 -5.516 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.054 -3.638 -3.260 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.842 -1.180 -2.983 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.601 -1.809 -4.093 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.031 -0.969 -4.740 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.077 -2.243 -2.879 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.257 -2.031 -4.637 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.451 -3.644 -3.911 1.00 0.00 H new ATOM 538 N TYR B 16 -0.388 -4.884 -7.778 1.00 0.00 N ATOM 539 CA TYR B 16 -0.239 -5.981 -8.778 1.00 0.00 C ATOM 540 C TYR B 16 1.187 -6.516 -8.716 1.00 0.00 C ATOM 541 O TYR B 16 1.462 -7.636 -9.100 1.00 0.00 O ATOM 542 CB TYR B 16 -0.510 -5.443 -10.185 1.00 0.00 C ATOM 543 CG TYR B 16 -1.898 -5.844 -10.618 1.00 0.00 C ATOM 544 CD1 TYR B 16 -2.357 -7.146 -10.379 1.00 0.00 C ATOM 545 CD2 TYR B 16 -2.728 -4.912 -11.251 1.00 0.00 C ATOM 546 CE1 TYR B 16 -3.648 -7.517 -10.777 1.00 0.00 C ATOM 547 CE2 TYR B 16 -4.021 -5.282 -11.648 1.00 0.00 C ATOM 548 CZ TYR B 16 -4.481 -6.584 -11.410 1.00 0.00 C ATOM 549 OH TYR B 16 -5.753 -6.949 -11.803 1.00 0.00 O ATOM 0 H TYR B 16 -0.344 -3.939 -8.160 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.950 -6.776 -8.553 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -0.414 -4.357 -10.196 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.228 -5.835 -10.884 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -1.716 -7.863 -9.888 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.373 -3.908 -11.434 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -4.001 -8.521 -10.596 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.662 -4.564 -12.137 1.00 0.00 H new ATOM 0 HH TYR B 16 -6.197 -6.184 -12.225 1.00 0.00 H new ATOM 559 N LEU B 17 2.092 -5.719 -8.234 1.00 0.00 N ATOM 560 CA LEU B 17 3.507 -6.166 -8.139 1.00 0.00 C ATOM 561 C LEU B 17 3.778 -6.674 -6.730 1.00 0.00 C ATOM 562 O LEU B 17 4.541 -7.597 -6.525 1.00 0.00 O ATOM 563 CB LEU B 17 4.428 -4.987 -8.449 1.00 0.00 C ATOM 564 CG LEU B 17 4.175 -4.517 -9.879 1.00 0.00 C ATOM 565 CD1 LEU B 17 4.493 -3.026 -9.990 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.070 -5.306 -10.834 1.00 0.00 C ATOM 0 H LEU B 17 1.914 -4.772 -7.900 1.00 0.00 H new ATOM 0 HA LEU B 17 3.692 -6.967 -8.854 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.245 -4.173 -7.748 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.470 -5.283 -8.329 1.00 0.00 H new ATOM 0 HG LEU B 17 3.130 -4.682 -10.140 1.00 0.00 H new ATOM 0 HD11 LEU B 17 4.312 -2.690 -11.011 1.00 0.00 H new ATOM 0 HD12 LEU B 17 3.855 -2.466 -9.306 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.538 -2.857 -9.732 1.00 0.00 H new ATOM 0 HD21 LEU B 17 4.893 -4.974 -11.857 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.115 -5.139 -10.574 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.841 -6.369 -10.753 1.00 0.00 H new ATOM 578 N VAL B 18 3.151 -6.082 -5.758 1.00 0.00 N ATOM 579 CA VAL B 18 3.365 -6.535 -4.359 1.00 0.00 C ATOM 580 C VAL B 18 2.759 -7.927 -4.198 1.00 0.00 C ATOM 581 O VAL B 18 3.354 -8.820 -3.628 1.00 0.00 O ATOM 582 CB VAL B 18 2.697 -5.553 -3.387 1.00 0.00 C ATOM 583 CG1 VAL B 18 2.956 -4.119 -3.850 1.00 0.00 C ATOM 584 CG2 VAL B 18 1.185 -5.800 -3.352 1.00 0.00 C ATOM 0 H VAL B 18 2.500 -5.305 -5.870 1.00 0.00 H new ATOM 0 HA VAL B 18 4.432 -6.571 -4.138 1.00 0.00 H new ATOM 0 HB VAL B 18 3.114 -5.702 -2.391 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.481 -3.422 -3.159 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.030 -3.932 -3.873 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.542 -3.979 -4.848 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.718 -5.099 -2.660 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.770 -5.656 -4.349 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.991 -6.820 -3.022 1.00 0.00 H new ATOM 594 N CYS B 19 1.580 -8.112 -4.713 1.00 0.00 N ATOM 595 CA CYS B 19 0.913 -9.440 -4.619 1.00 0.00 C ATOM 596 C CYS B 19 1.148 -10.205 -5.919 1.00 0.00 C ATOM 597 O CYS B 19 1.937 -11.126 -5.983 1.00 0.00 O ATOM 598 CB CYS B 19 -0.589 -9.240 -4.407 1.00 0.00 C ATOM 599 SG CYS B 19 -0.881 -8.577 -2.749 1.00 0.00 S ATOM 0 H CYS B 19 1.043 -7.395 -5.200 1.00 0.00 H new ATOM 0 HA CYS B 19 1.323 -10.003 -3.781 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.985 -8.557 -5.158 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -1.114 -10.188 -4.529 1.00 0.00 H new ATOM 604 N GLY B 20 0.474 -9.813 -6.959 1.00 0.00 N ATOM 605 CA GLY B 20 0.651 -10.490 -8.277 1.00 0.00 C ATOM 606 C GLY B 20 0.027 -11.888 -8.251 1.00 0.00 C ATOM 607 O GLY B 20 0.165 -12.625 -7.296 1.00 0.00 O ATOM 0 H GLY B 20 -0.199 -9.046 -6.956 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.189 -9.894 -9.064 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.712 -10.564 -8.515 1.00 0.00 H new ATOM 611 N GLU B 21 -0.648 -12.255 -9.310 1.00 0.00 N ATOM 612 CA GLU B 21 -1.284 -13.604 -9.384 1.00 0.00 C ATOM 613 C GLU B 21 -1.860 -13.998 -8.026 1.00 0.00 C ATOM 614 O GLU B 21 -1.927 -15.162 -7.681 1.00 0.00 O ATOM 615 CB GLU B 21 -0.242 -14.638 -9.817 1.00 0.00 C ATOM 616 CG GLU B 21 -0.786 -15.454 -10.992 1.00 0.00 C ATOM 617 CD GLU B 21 -0.236 -16.879 -10.924 1.00 0.00 C ATOM 618 OE1 GLU B 21 0.877 -17.043 -10.449 1.00 0.00 O ATOM 619 OE2 GLU B 21 -0.936 -17.785 -11.347 1.00 0.00 O ATOM 0 H GLU B 21 -0.787 -11.671 -10.135 1.00 0.00 H new ATOM 0 HA GLU B 21 -2.094 -13.570 -10.113 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.683 -14.138 -10.105 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.001 -15.298 -8.983 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -1.875 -15.472 -10.962 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -0.501 -14.988 -11.935 1.00 0.00 H new ATOM 626 N ARG B 22 -2.292 -13.041 -7.260 1.00 0.00 N ATOM 627 CA ARG B 22 -2.882 -13.361 -5.933 1.00 0.00 C ATOM 628 C ARG B 22 -4.187 -12.584 -5.780 1.00 0.00 C ATOM 629 O ARG B 22 -4.722 -12.462 -4.696 1.00 0.00 O ATOM 630 CB ARG B 22 -1.909 -12.960 -4.822 1.00 0.00 C ATOM 631 CG ARG B 22 -1.622 -14.170 -3.929 1.00 0.00 C ATOM 632 CD ARG B 22 -2.912 -14.612 -3.233 1.00 0.00 C ATOM 633 NE ARG B 22 -2.958 -16.102 -3.179 1.00 0.00 N ATOM 634 CZ ARG B 22 -4.108 -16.717 -3.110 1.00 0.00 C ATOM 635 NH1 ARG B 22 -5.063 -16.231 -2.365 1.00 0.00 N ATOM 636 NH2 ARG B 22 -4.300 -17.818 -3.783 1.00 0.00 N ATOM 0 H ARG B 22 -2.263 -12.049 -7.495 1.00 0.00 H new ATOM 0 HA ARG B 22 -3.075 -14.431 -5.861 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.981 -12.587 -5.255 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.333 -12.150 -4.229 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -1.220 -14.988 -4.526 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.865 -13.916 -3.187 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -2.955 -14.199 -2.225 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.779 -14.229 -3.772 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.092 -16.640 -3.196 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -4.911 -15.371 -1.837 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -5.962 -16.711 -2.311 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -3.552 -18.198 -4.363 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -5.198 -18.299 -3.729 1.00 0.00 H new ATOM 650 N GLY B 23 -4.698 -12.052 -6.862 1.00 0.00 N ATOM 651 CA GLY B 23 -5.969 -11.274 -6.783 1.00 0.00 C ATOM 652 C GLY B 23 -5.938 -10.391 -5.535 1.00 0.00 C ATOM 653 O GLY B 23 -6.613 -10.655 -4.560 1.00 0.00 O ATOM 0 H GLY B 23 -4.290 -12.123 -7.794 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -6.090 -10.660 -7.675 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -6.822 -11.951 -6.744 1.00 0.00 H new ATOM 657 N PHE B 24 -5.144 -9.357 -5.549 1.00 0.00 N ATOM 658 CA PHE B 24 -5.058 -8.474 -4.353 1.00 0.00 C ATOM 659 C PHE B 24 -6.431 -7.887 -4.032 1.00 0.00 C ATOM 660 O PHE B 24 -7.326 -7.879 -4.853 1.00 0.00 O ATOM 661 CB PHE B 24 -4.052 -7.345 -4.607 1.00 0.00 C ATOM 662 CG PHE B 24 -4.473 -6.492 -5.787 1.00 0.00 C ATOM 663 CD1 PHE B 24 -5.651 -5.730 -5.733 1.00 0.00 C ATOM 664 CD2 PHE B 24 -3.668 -6.447 -6.933 1.00 0.00 C ATOM 665 CE1 PHE B 24 -6.016 -4.928 -6.824 1.00 0.00 C ATOM 666 CE2 PHE B 24 -4.038 -5.647 -8.023 1.00 0.00 C ATOM 667 CZ PHE B 24 -5.211 -4.885 -7.966 1.00 0.00 C ATOM 0 H PHE B 24 -4.553 -9.086 -6.334 1.00 0.00 H new ATOM 0 HA PHE B 24 -4.721 -9.066 -3.502 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.967 -6.722 -3.716 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.065 -7.769 -4.795 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.275 -5.761 -4.852 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.760 -7.030 -6.977 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.922 -4.342 -6.782 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.418 -5.618 -8.907 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.494 -4.265 -8.804 1.00 0.00 H new ATOM 677 N PHE B 25 -6.599 -7.387 -2.837 1.00 0.00 N ATOM 678 CA PHE B 25 -7.907 -6.788 -2.450 1.00 0.00 C ATOM 679 C PHE B 25 -7.757 -5.268 -2.396 1.00 0.00 C ATOM 680 O PHE B 25 -7.567 -4.688 -1.346 1.00 0.00 O ATOM 681 CB PHE B 25 -8.317 -7.315 -1.072 1.00 0.00 C ATOM 682 CG PHE B 25 -9.794 -7.084 -0.865 1.00 0.00 C ATOM 683 CD1 PHE B 25 -10.727 -7.929 -1.480 1.00 0.00 C ATOM 684 CD2 PHE B 25 -10.231 -6.025 -0.058 1.00 0.00 C ATOM 685 CE1 PHE B 25 -12.099 -7.714 -1.288 1.00 0.00 C ATOM 686 CE2 PHE B 25 -11.602 -5.810 0.133 1.00 0.00 C ATOM 687 CZ PHE B 25 -12.536 -6.655 -0.482 1.00 0.00 C ATOM 0 H PHE B 25 -5.883 -7.368 -2.110 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.672 -7.056 -3.179 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.090 -8.378 -0.995 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.746 -6.810 -0.293 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.390 -8.745 -2.101 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.511 -5.375 0.417 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.819 -8.365 -1.762 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.939 -4.993 0.754 1.00 0.00 H new ATOM 0 HZ PHE B 25 -13.593 -6.490 -0.334 1.00 0.00 H new ATOM 697 N TYR B 26 -7.824 -4.620 -3.526 1.00 0.00 N ATOM 698 CA TYR B 26 -7.669 -3.138 -3.549 1.00 0.00 C ATOM 699 C TYR B 26 -9.042 -2.466 -3.520 1.00 0.00 C ATOM 700 O TYR B 26 -9.825 -2.585 -4.443 1.00 0.00 O ATOM 701 CB TYR B 26 -6.934 -2.740 -4.831 1.00 0.00 C ATOM 702 CG TYR B 26 -6.787 -1.240 -4.916 1.00 0.00 C ATOM 703 CD1 TYR B 26 -7.064 -0.430 -3.806 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.380 -0.654 -6.123 1.00 0.00 C ATOM 705 CE1 TYR B 26 -6.937 0.958 -3.905 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.248 0.733 -6.219 1.00 0.00 C ATOM 707 CZ TYR B 26 -6.528 1.541 -5.111 1.00 0.00 C ATOM 708 OH TYR B 26 -6.404 2.909 -5.209 1.00 0.00 O ATOM 0 H TYR B 26 -7.980 -5.053 -4.436 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.102 -2.817 -2.675 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.950 -3.209 -4.853 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.481 -3.107 -5.699 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.376 -0.879 -2.874 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.168 -1.276 -6.980 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.154 1.582 -3.051 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.930 1.182 -7.148 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.788 3.330 -4.412 1.00 0.00 H new ATOM 718 N THR B 27 -9.334 -1.751 -2.470 1.00 0.00 N ATOM 719 CA THR B 27 -10.647 -1.055 -2.379 1.00 0.00 C ATOM 720 C THR B 27 -10.458 0.413 -2.762 1.00 0.00 C ATOM 721 O THR B 27 -9.415 0.807 -3.245 1.00 0.00 O ATOM 722 CB THR B 27 -11.174 -1.146 -0.945 1.00 0.00 C ATOM 723 OG1 THR B 27 -10.532 -0.165 -0.144 1.00 0.00 O ATOM 724 CG2 THR B 27 -10.881 -2.537 -0.384 1.00 0.00 C ATOM 0 H THR B 27 -8.718 -1.618 -1.668 1.00 0.00 H new ATOM 0 HA THR B 27 -11.362 -1.524 -3.055 1.00 0.00 H new ATOM 0 HB THR B 27 -12.250 -0.972 -0.939 1.00 0.00 H new ATOM 0 HG1 THR B 27 -10.869 -0.221 0.774 1.00 0.00 H new ATOM 0 HG21 THR B 27 -11.256 -2.604 0.637 1.00 0.00 H new ATOM 0 HG22 THR B 27 -11.373 -3.289 -1.001 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.805 -2.712 -0.388 1.00 0.00 H new