USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 81:sc= 0.832 USER MOD Single : A 9 SER OG : rot 180:sc= -0.119 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= -1.21! X(o=-1.2!,f=-0.77) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0.064) USER MOD Single : A 19 TYR OH : rot -1:sc= -2.68! USER MOD Single : B 4 GLN : amide:sc= -0.28 X(o=-0.28,f=-0.011) USER MOD Single : B 5 HIS : no HD1:sc= -3.44! K(o=-3.4!,f=-2.3) 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 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0.0459 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.527 4.732 1.384 1.00 0.00 N ATOM 11 CA ILE A 2 -4.201 4.402 0.791 1.00 0.00 C ATOM 12 C ILE A 2 -4.068 5.077 -0.575 1.00 0.00 C ATOM 13 O ILE A 2 -3.068 5.696 -0.878 1.00 0.00 O ATOM 14 CB ILE A 2 -4.085 2.890 0.615 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.771 2.559 -0.097 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.257 2.388 -0.224 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.767 1.084 -0.503 1.00 0.00 C ATOM 0 HA ILE A 2 -3.412 4.757 1.453 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.101 2.407 1.592 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.654 3.190 -0.978 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.927 2.769 0.560 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.177 1.308 -0.352 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.194 2.625 0.280 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.238 2.871 -1.201 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.831 0.849 -1.010 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.864 0.462 0.386 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.603 0.889 -1.175 1.00 0.00 H new ATOM 29 N VAL A 3 -5.070 4.956 -1.402 1.00 0.00 N ATOM 30 CA VAL A 3 -5.001 5.586 -2.748 1.00 0.00 C ATOM 31 C VAL A 3 -4.882 7.104 -2.598 1.00 0.00 C ATOM 32 O VAL A 3 -4.409 7.790 -3.481 1.00 0.00 O ATOM 33 CB VAL A 3 -6.271 5.248 -3.532 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.336 6.109 -4.795 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.249 3.769 -3.922 1.00 0.00 C ATOM 0 H VAL A 3 -5.932 4.448 -1.203 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.130 5.207 -3.283 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.145 5.448 -2.912 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.241 5.868 -5.353 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.351 7.163 -4.517 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.463 5.910 -5.416 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.153 3.527 -4.481 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.375 3.569 -4.542 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.203 3.156 -3.022 1.00 0.00 H new ATOM 45 N GLU A 4 -5.311 7.632 -1.484 1.00 0.00 N ATOM 46 CA GLU A 4 -5.226 9.106 -1.276 1.00 0.00 C ATOM 47 C GLU A 4 -3.786 9.495 -0.939 1.00 0.00 C ATOM 48 O GLU A 4 -3.300 10.529 -1.352 1.00 0.00 O ATOM 49 CB GLU A 4 -6.146 9.511 -0.122 1.00 0.00 C ATOM 50 CG GLU A 4 -7.534 9.851 -0.670 1.00 0.00 C ATOM 51 CD GLU A 4 -8.332 10.606 0.394 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.834 11.608 0.881 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.429 10.170 0.703 1.00 0.00 O ATOM 0 H GLU A 4 -5.716 7.107 -0.709 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.535 9.618 -2.187 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.218 8.699 0.602 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.730 10.371 0.404 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.442 10.459 -1.570 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.058 8.938 -0.953 1.00 0.00 H new ATOM 60 N GLN A 5 -3.097 8.680 -0.190 1.00 0.00 N ATOM 61 CA GLN A 5 -1.689 9.014 0.166 1.00 0.00 C ATOM 62 C GLN A 5 -0.752 8.440 -0.895 1.00 0.00 C ATOM 63 O GLN A 5 0.346 8.922 -1.095 1.00 0.00 O ATOM 64 CB GLN A 5 -1.346 8.416 1.533 1.00 0.00 C ATOM 65 CG GLN A 5 -1.560 9.472 2.619 1.00 0.00 C ATOM 66 CD GLN A 5 -2.275 8.840 3.814 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.486 8.753 3.836 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.571 8.391 4.818 1.00 0.00 N ATOM 0 H GLN A 5 -3.446 7.800 0.190 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.572 10.097 0.210 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.972 7.545 1.729 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.311 8.073 1.543 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.601 9.885 2.933 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.150 10.299 2.225 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.554 8.464 4.800 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.038 7.968 5.620 1.00 0.00 H new ATOM 77 N CYS A 6 -1.180 7.423 -1.586 1.00 0.00 N ATOM 78 CA CYS A 6 -0.321 6.830 -2.644 1.00 0.00 C ATOM 79 C CYS A 6 -0.622 7.532 -3.965 1.00 0.00 C ATOM 80 O CYS A 6 0.259 8.060 -4.615 1.00 0.00 O ATOM 81 CB CYS A 6 -0.621 5.334 -2.777 1.00 0.00 C ATOM 82 SG CYS A 6 -0.584 4.552 -1.143 1.00 0.00 S ATOM 0 H CYS A 6 -2.089 6.977 -1.463 1.00 0.00 H new ATOM 0 HA CYS A 6 0.730 6.957 -2.384 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.598 5.189 -3.237 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.112 4.864 -3.432 1.00 0.00 H new ATOM 87 N CYS A 7 -1.864 7.548 -4.366 1.00 0.00 N ATOM 88 CA CYS A 7 -2.222 8.219 -5.642 1.00 0.00 C ATOM 89 C CYS A 7 -2.583 9.678 -5.378 1.00 0.00 C ATOM 90 O CYS A 7 -3.705 10.096 -5.578 1.00 0.00 O ATOM 91 CB CYS A 7 -3.412 7.505 -6.285 1.00 0.00 C ATOM 92 SG CYS A 7 -3.750 8.232 -7.909 1.00 0.00 S ATOM 0 H CYS A 7 -2.644 7.125 -3.863 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.368 8.178 -6.318 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.198 6.441 -6.389 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.291 7.593 -5.646 1.00 0.00 H new ATOM 97 N THR A 8 -1.639 10.455 -4.932 1.00 0.00 N ATOM 98 CA THR A 8 -1.923 11.886 -4.657 1.00 0.00 C ATOM 99 C THR A 8 -0.767 12.464 -3.835 1.00 0.00 C ATOM 100 O THR A 8 -0.468 13.640 -3.900 1.00 0.00 O ATOM 101 CB THR A 8 -3.255 11.988 -3.894 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.308 12.215 -4.821 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.217 13.138 -2.887 1.00 0.00 C ATOM 0 H THR A 8 -0.681 10.159 -4.746 1.00 0.00 H new ATOM 0 HA THR A 8 -2.011 12.454 -5.583 1.00 0.00 H new ATOM 0 HB THR A 8 -3.420 11.056 -3.354 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.577 11.364 -5.225 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.169 13.191 -2.359 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.414 12.967 -2.170 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.041 14.076 -3.413 1.00 0.00 H new ATOM 111 N SER A 9 -0.111 11.639 -3.067 1.00 0.00 N ATOM 112 CA SER A 9 1.031 12.127 -2.247 1.00 0.00 C ATOM 113 C SER A 9 2.151 11.080 -2.284 1.00 0.00 C ATOM 114 O SER A 9 2.842 10.944 -3.273 1.00 0.00 O ATOM 115 CB SER A 9 0.565 12.356 -0.808 1.00 0.00 C ATOM 116 OG SER A 9 -0.427 13.374 -0.792 1.00 0.00 O ATOM 0 H SER A 9 -0.318 10.645 -2.972 1.00 0.00 H new ATOM 0 HA SER A 9 1.405 13.069 -2.647 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.161 11.432 -0.393 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.409 12.645 -0.182 1.00 0.00 H new ATOM 0 HG SER A 9 -0.729 13.522 0.128 1.00 0.00 H new ATOM 122 N ILE A 10 2.334 10.332 -1.228 1.00 0.00 N ATOM 123 CA ILE A 10 3.406 9.297 -1.229 1.00 0.00 C ATOM 124 C ILE A 10 3.067 8.223 -0.193 1.00 0.00 C ATOM 125 O ILE A 10 2.396 8.484 0.786 1.00 0.00 O ATOM 126 CB ILE A 10 4.746 9.943 -0.865 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.235 10.808 -2.026 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.776 8.850 -0.580 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.403 9.937 -3.270 1.00 0.00 C ATOM 0 H ILE A 10 1.789 10.393 -0.368 1.00 0.00 H new ATOM 0 HA ILE A 10 3.477 8.848 -2.220 1.00 0.00 H new ATOM 0 HB ILE A 10 4.616 10.566 0.020 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.523 11.609 -2.223 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.183 11.280 -1.768 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.730 9.308 -0.321 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.432 8.233 0.250 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.901 8.228 -1.466 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.752 10.551 -4.100 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.132 9.152 -3.069 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.446 9.486 -3.530 1.00 0.00 H new ATOM 141 N CYS A 11 3.524 7.019 -0.395 1.00 0.00 N ATOM 142 CA CYS A 11 3.223 5.938 0.585 1.00 0.00 C ATOM 143 C CYS A 11 4.508 5.175 0.918 1.00 0.00 C ATOM 144 O CYS A 11 5.547 5.404 0.334 1.00 0.00 O ATOM 145 CB CYS A 11 2.195 4.978 -0.016 1.00 0.00 C ATOM 146 SG CYS A 11 0.567 5.772 -0.016 1.00 0.00 S ATOM 0 H CYS A 11 4.092 6.737 -1.194 1.00 0.00 H new ATOM 0 HA CYS A 11 2.819 6.376 1.497 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.482 4.709 -1.033 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.162 4.054 0.561 1.00 0.00 H new ATOM 151 N SER A 12 4.446 4.271 1.857 1.00 0.00 N ATOM 152 CA SER A 12 5.665 3.498 2.225 1.00 0.00 C ATOM 153 C SER A 12 5.387 2.004 2.083 1.00 0.00 C ATOM 154 O SER A 12 4.313 1.528 2.396 1.00 0.00 O ATOM 155 CB SER A 12 6.055 3.812 3.670 1.00 0.00 C ATOM 156 OG SER A 12 4.914 3.668 4.505 1.00 0.00 O ATOM 0 H SER A 12 3.605 4.035 2.384 1.00 0.00 H new ATOM 0 HA SER A 12 6.483 3.777 1.561 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.848 3.141 3.999 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.447 4.827 3.741 1.00 0.00 H new ATOM 0 HG SER A 12 5.160 3.867 5.433 1.00 0.00 H new ATOM 162 N LEU A 13 6.346 1.260 1.610 1.00 0.00 N ATOM 163 CA LEU A 13 6.139 -0.202 1.443 1.00 0.00 C ATOM 164 C LEU A 13 5.513 -0.776 2.715 1.00 0.00 C ATOM 165 O LEU A 13 4.783 -1.747 2.677 1.00 0.00 O ATOM 166 CB LEU A 13 7.483 -0.884 1.180 1.00 0.00 C ATOM 167 CG LEU A 13 8.550 -0.280 2.095 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.311 -1.403 2.804 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.529 0.547 1.259 1.00 0.00 C ATOM 0 H LEU A 13 7.265 1.603 1.332 1.00 0.00 H new ATOM 0 HA LEU A 13 5.473 -0.380 0.598 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.400 -1.956 1.359 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.769 -0.756 0.136 1.00 0.00 H new ATOM 0 HG LEU A 13 8.072 0.360 2.836 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.071 -0.972 3.456 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.615 -1.995 3.399 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.789 -2.043 2.063 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.290 0.978 1.910 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.006 -0.094 0.518 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.989 1.347 0.753 1.00 0.00 H new ATOM 181 N TYR A 14 5.795 -0.183 3.842 1.00 0.00 N ATOM 182 CA TYR A 14 5.218 -0.694 5.116 1.00 0.00 C ATOM 183 C TYR A 14 3.693 -0.634 5.044 1.00 0.00 C ATOM 184 O TYR A 14 3.021 -1.645 5.072 1.00 0.00 O ATOM 185 CB TYR A 14 5.709 0.173 6.280 1.00 0.00 C ATOM 186 CG TYR A 14 6.274 -0.706 7.369 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.446 -1.623 8.029 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.627 -0.605 7.721 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.970 -2.439 9.040 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.151 -1.421 8.733 1.00 0.00 C ATOM 191 CZ TYR A 14 7.322 -2.338 9.392 1.00 0.00 C ATOM 192 OH TYR A 14 7.837 -3.141 10.389 1.00 0.00 O ATOM 0 H TYR A 14 6.400 0.633 3.935 1.00 0.00 H new ATOM 0 HA TYR A 14 5.534 -1.726 5.272 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.471 0.870 5.930 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.886 0.771 6.673 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.403 -1.701 7.758 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.266 0.102 7.212 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.331 -3.146 9.548 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.193 -1.343 9.005 1.00 0.00 H new ATOM 0 HH TYR A 14 8.790 -2.945 10.507 1.00 0.00 H new ATOM 202 N GLN A 15 3.141 0.543 4.946 1.00 0.00 N ATOM 203 CA GLN A 15 1.644 0.647 4.868 1.00 0.00 C ATOM 204 C GLN A 15 1.161 -0.150 3.656 1.00 0.00 C ATOM 205 O GLN A 15 0.084 -0.712 3.659 1.00 0.00 O ATOM 206 CB GLN A 15 1.176 2.112 4.723 1.00 0.00 C ATOM 207 CG GLN A 15 1.415 2.889 6.028 1.00 0.00 C ATOM 208 CD GLN A 15 1.076 2.009 7.234 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.865 1.883 8.149 1.00 0.00 O ATOM 210 NE2 GLN A 15 -0.073 1.391 7.274 1.00 0.00 N ATOM 0 H GLN A 15 3.646 1.429 4.916 1.00 0.00 H new ATOM 0 HA GLN A 15 1.226 0.250 5.793 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.713 2.591 3.905 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.117 2.137 4.467 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.455 3.211 6.084 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.802 3.790 6.041 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.736 1.497 6.506 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.308 0.803 8.073 1.00 0.00 H new ATOM 219 N LEU A 16 1.949 -0.199 2.617 1.00 0.00 N ATOM 220 CA LEU A 16 1.541 -0.951 1.407 1.00 0.00 C ATOM 221 C LEU A 16 1.625 -2.455 1.670 1.00 0.00 C ATOM 222 O LEU A 16 0.749 -3.206 1.290 1.00 0.00 O ATOM 223 CB LEU A 16 2.468 -0.579 0.251 1.00 0.00 C ATOM 224 CG LEU A 16 1.622 -0.205 -0.961 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.777 1.028 -0.636 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.535 0.096 -2.150 1.00 0.00 C ATOM 0 H LEU A 16 2.861 0.253 2.558 1.00 0.00 H new ATOM 0 HA LEU A 16 0.512 -0.696 1.152 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.109 0.256 0.535 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.123 -1.416 0.009 1.00 0.00 H new ATOM 0 HG LEU A 16 0.964 -1.037 -1.213 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.173 1.294 -1.503 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.123 0.809 0.208 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.432 1.861 -0.381 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.929 0.363 -3.016 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.196 0.926 -1.900 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.132 -0.786 -2.383 1.00 0.00 H new ATOM 238 N GLU A 17 2.664 -2.909 2.319 1.00 0.00 N ATOM 239 CA GLU A 17 2.768 -4.370 2.592 1.00 0.00 C ATOM 240 C GLU A 17 1.662 -4.774 3.566 1.00 0.00 C ATOM 241 O GLU A 17 1.362 -5.939 3.735 1.00 0.00 O ATOM 242 CB GLU A 17 4.134 -4.691 3.201 1.00 0.00 C ATOM 243 CG GLU A 17 5.240 -4.270 2.232 1.00 0.00 C ATOM 244 CD GLU A 17 6.071 -5.494 1.844 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.665 -6.197 0.933 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.099 -5.709 2.464 1.00 0.00 O ATOM 0 H GLU A 17 3.435 -2.340 2.667 1.00 0.00 H new ATOM 0 HA GLU A 17 2.659 -4.924 1.660 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.251 -4.170 4.151 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.208 -5.758 3.412 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.805 -3.816 1.342 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.877 -3.517 2.696 1.00 0.00 H new ATOM 253 N ASN A 18 1.043 -3.815 4.199 1.00 0.00 N ATOM 254 CA ASN A 18 -0.054 -4.139 5.151 1.00 0.00 C ATOM 255 C ASN A 18 -1.304 -4.521 4.357 1.00 0.00 C ATOM 256 O ASN A 18 -2.280 -4.994 4.904 1.00 0.00 O ATOM 257 CB ASN A 18 -0.354 -2.918 6.023 1.00 0.00 C ATOM 258 CG ASN A 18 0.246 -3.126 7.414 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.428 -2.929 7.614 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.524 -3.521 8.391 1.00 0.00 N ATOM 0 H ASN A 18 1.250 -2.822 4.097 1.00 0.00 H new ATOM 0 HA ASN A 18 0.246 -4.970 5.790 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.062 -2.020 5.566 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.431 -2.767 6.098 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.133 -3.664 9.322 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.516 -3.686 8.223 1.00 0.00 H new ATOM 267 N TYR A 19 -1.280 -4.319 3.066 1.00 0.00 N ATOM 268 CA TYR A 19 -2.462 -4.671 2.233 1.00 0.00 C ATOM 269 C TYR A 19 -2.355 -6.135 1.804 1.00 0.00 C ATOM 270 O TYR A 19 -3.316 -6.738 1.368 1.00 0.00 O ATOM 271 CB TYR A 19 -2.496 -3.774 0.994 1.00 0.00 C ATOM 272 CG TYR A 19 -3.280 -2.523 1.305 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.856 -1.667 2.331 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.435 -2.220 0.574 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.587 -0.509 2.624 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.167 -1.061 0.866 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.744 -0.206 1.893 1.00 0.00 C ATOM 278 OH TYR A 19 -5.466 0.933 2.182 1.00 0.00 O ATOM 0 H TYR A 19 -0.491 -3.925 2.554 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.376 -4.525 2.809 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.482 -3.515 0.690 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.953 -4.305 0.159 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.965 -1.901 2.896 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.762 -2.880 -0.216 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.259 0.151 3.414 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.056 -0.827 0.300 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.046 1.406 2.931 1.00 0.00 H new ATOM 288 N CYS A 20 -1.191 -6.712 1.929 1.00 0.00 N ATOM 289 CA CYS A 20 -1.017 -8.135 1.533 1.00 0.00 C ATOM 290 C CYS A 20 -2.181 -8.962 2.085 1.00 0.00 C ATOM 291 O CYS A 20 -2.850 -8.564 3.018 1.00 0.00 O ATOM 292 CB CYS A 20 0.298 -8.666 2.107 1.00 0.00 C ATOM 293 SG CYS A 20 1.378 -9.196 0.755 1.00 0.00 S ATOM 0 H CYS A 20 -0.352 -6.257 2.289 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.998 -8.210 0.446 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.789 -7.891 2.696 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.102 -9.502 2.779 1.00 0.00 H new ATOM 366 N GLN B 4 6.930 6.977 -3.312 1.00 0.00 N ATOM 367 CA GLN B 4 5.944 5.963 -3.755 1.00 0.00 C ATOM 368 C GLN B 4 4.699 6.623 -4.348 1.00 0.00 C ATOM 369 O GLN B 4 3.684 6.763 -3.695 1.00 0.00 O ATOM 370 CB GLN B 4 5.540 5.092 -2.565 1.00 0.00 C ATOM 371 CG GLN B 4 5.890 3.632 -2.856 1.00 0.00 C ATOM 372 CD GLN B 4 7.400 3.430 -2.723 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.893 3.128 -1.654 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.161 3.584 -3.772 1.00 0.00 N ATOM 0 HA GLN B 4 6.408 5.350 -4.528 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.055 5.427 -1.665 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.471 5.190 -2.376 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.363 2.976 -2.163 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.564 3.363 -3.861 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.747 3.837 -4.669 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.169 3.451 -3.695 1.00 0.00 H new ATOM 383 N HIS B 5 4.758 6.983 -5.599 1.00 0.00 N ATOM 384 CA HIS B 5 3.572 7.581 -6.265 1.00 0.00 C ATOM 385 C HIS B 5 2.834 6.437 -6.947 1.00 0.00 C ATOM 386 O HIS B 5 3.371 5.768 -7.806 1.00 0.00 O ATOM 387 CB HIS B 5 4.019 8.607 -7.310 1.00 0.00 C ATOM 388 CG HIS B 5 3.951 9.991 -6.725 1.00 0.00 C ATOM 389 ND1 HIS B 5 2.810 10.455 -6.107 1.00 0.00 N ATOM 390 CD2 HIS B 5 4.880 10.994 -6.677 1.00 0.00 C ATOM 391 CE1 HIS B 5 3.072 11.709 -5.706 1.00 0.00 C ATOM 392 NE2 HIS B 5 4.327 12.081 -6.034 1.00 0.00 N ATOM 0 H HIS B 5 5.583 6.887 -6.191 1.00 0.00 H new ATOM 0 HA HIS B 5 2.933 8.092 -5.545 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.036 8.389 -7.635 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.382 8.543 -8.192 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.882 10.943 -7.077 1.00 0.00 H new ATOM 0 HE1 HIS B 5 2.367 12.341 -5.186 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.773 12.979 -5.846 1.00 0.00 H new ATOM 400 N LEU B 6 1.626 6.178 -6.552 1.00 0.00 N ATOM 401 CA LEU B 6 0.891 5.043 -7.160 1.00 0.00 C ATOM 402 C LEU B 6 -0.501 5.489 -7.593 1.00 0.00 C ATOM 403 O LEU B 6 -1.180 6.212 -6.896 1.00 0.00 O ATOM 404 CB LEU B 6 0.763 3.928 -6.124 1.00 0.00 C ATOM 405 CG LEU B 6 2.056 3.110 -6.077 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.206 3.975 -5.556 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.859 1.919 -5.139 1.00 0.00 C ATOM 0 H LEU B 6 1.117 6.699 -5.838 1.00 0.00 H new ATOM 0 HA LEU B 6 1.436 4.686 -8.034 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.556 4.354 -5.142 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.078 3.281 -6.375 1.00 0.00 H new ATOM 0 HG LEU B 6 2.298 2.761 -7.081 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.121 3.384 -5.526 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.347 4.830 -6.218 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.970 4.328 -4.552 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.776 1.331 -5.100 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.616 2.279 -4.139 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.044 1.296 -5.508 1.00 0.00 H new ATOM 419 N CYS B 7 -0.933 5.047 -8.737 1.00 0.00 N ATOM 420 CA CYS B 7 -2.287 5.426 -9.221 1.00 0.00 C ATOM 421 C CYS B 7 -2.840 4.308 -10.107 1.00 0.00 C ATOM 422 O CYS B 7 -2.552 4.232 -11.285 1.00 0.00 O ATOM 423 CB CYS B 7 -2.200 6.725 -10.024 1.00 0.00 C ATOM 424 SG CYS B 7 -1.986 8.118 -8.887 1.00 0.00 S ATOM 0 H CYS B 7 -0.405 4.437 -9.361 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.950 5.575 -8.369 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.364 6.679 -10.722 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.104 6.861 -10.617 1.00 0.00 H new ATOM 439 N SER B 9 -2.885 1.738 -12.282 1.00 0.00 N ATOM 440 CA SER B 9 -1.822 0.994 -13.018 1.00 0.00 C ATOM 441 C SER B 9 -0.565 0.871 -12.154 1.00 0.00 C ATOM 442 O SER B 9 0.081 -0.159 -12.133 1.00 0.00 O ATOM 443 CB SER B 9 -1.480 1.746 -14.305 1.00 0.00 C ATOM 444 OG SER B 9 -0.231 1.282 -14.800 1.00 0.00 O ATOM 0 HA SER B 9 -2.187 -0.005 -13.256 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.260 1.590 -15.050 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.433 2.818 -14.112 1.00 0.00 H new ATOM 0 HG SER B 9 -0.008 1.760 -15.626 1.00 0.00 H new ATOM 450 N ASP B 10 -0.205 1.905 -11.444 1.00 0.00 N ATOM 451 CA ASP B 10 1.017 1.824 -10.595 1.00 0.00 C ATOM 452 C ASP B 10 0.630 1.310 -9.212 1.00 0.00 C ATOM 453 O ASP B 10 1.419 0.700 -8.519 1.00 0.00 O ATOM 454 CB ASP B 10 1.665 3.206 -10.471 1.00 0.00 C ATOM 455 CG ASP B 10 1.341 4.043 -11.711 1.00 0.00 C ATOM 456 OD1 ASP B 10 2.054 3.915 -12.691 1.00 0.00 O ATOM 457 OD2 ASP B 10 0.383 4.797 -11.657 1.00 0.00 O ATOM 0 H ASP B 10 -0.700 2.796 -11.415 1.00 0.00 H new ATOM 0 HA ASP B 10 1.733 1.142 -11.055 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.301 3.710 -9.576 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.745 3.103 -10.362 1.00 0.00 H new ATOM 462 N LEU B 11 -0.587 1.538 -8.816 1.00 0.00 N ATOM 463 CA LEU B 11 -1.039 1.048 -7.486 1.00 0.00 C ATOM 464 C LEU B 11 -0.886 -0.469 -7.455 1.00 0.00 C ATOM 465 O LEU B 11 -0.203 -1.026 -6.620 1.00 0.00 O ATOM 466 CB LEU B 11 -2.518 1.396 -7.287 1.00 0.00 C ATOM 467 CG LEU B 11 -2.731 2.141 -5.955 1.00 0.00 C ATOM 468 CD1 LEU B 11 -1.868 1.512 -4.862 1.00 0.00 C ATOM 469 CD2 LEU B 11 -2.355 3.618 -6.103 1.00 0.00 C ATOM 0 H LEU B 11 -1.290 2.043 -9.355 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.445 1.512 -6.699 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.865 2.015 -8.114 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.115 0.484 -7.298 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.784 2.064 -5.682 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.024 2.044 -3.924 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.146 0.466 -4.736 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.817 1.577 -5.145 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.511 4.130 -5.154 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.307 3.700 -6.391 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.979 4.077 -6.870 1.00 0.00 H new ATOM 481 N VAL B 12 -1.528 -1.137 -8.373 1.00 0.00 N ATOM 482 CA VAL B 12 -1.441 -2.618 -8.426 1.00 0.00 C ATOM 483 C VAL B 12 -0.007 -3.033 -8.765 1.00 0.00 C ATOM 484 O VAL B 12 0.578 -3.868 -8.106 1.00 0.00 O ATOM 485 CB VAL B 12 -2.397 -3.134 -9.500 1.00 0.00 C ATOM 486 CG1 VAL B 12 -2.687 -4.612 -9.259 1.00 0.00 C ATOM 487 CG2 VAL B 12 -3.706 -2.344 -9.437 1.00 0.00 C ATOM 0 H VAL B 12 -2.113 -0.714 -9.093 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.715 -3.041 -7.460 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.940 -3.009 -10.482 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.369 -4.979 -10.026 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.756 -5.177 -9.301 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.143 -4.738 -8.277 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.390 -2.711 -10.203 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.160 -2.470 -8.454 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.502 -1.287 -9.609 1.00 0.00 H new ATOM 497 N GLU B 13 0.568 -2.450 -9.784 1.00 0.00 N ATOM 498 CA GLU B 13 1.966 -2.816 -10.149 1.00 0.00 C ATOM 499 C GLU B 13 2.836 -2.758 -8.896 1.00 0.00 C ATOM 500 O GLU B 13 3.816 -3.468 -8.771 1.00 0.00 O ATOM 501 CB GLU B 13 2.499 -1.828 -11.189 1.00 0.00 C ATOM 502 CG GLU B 13 2.639 -2.533 -12.540 1.00 0.00 C ATOM 503 CD GLU B 13 2.906 -1.496 -13.632 1.00 0.00 C ATOM 504 OE1 GLU B 13 2.377 -0.402 -13.524 1.00 0.00 O ATOM 505 OE2 GLU B 13 3.634 -1.813 -14.558 1.00 0.00 O ATOM 0 H GLU B 13 0.133 -1.741 -10.375 1.00 0.00 H new ATOM 0 HA GLU B 13 1.987 -3.822 -10.567 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.822 -0.978 -11.279 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.464 -1.434 -10.871 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.455 -3.255 -12.502 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.730 -3.090 -12.767 1.00 0.00 H new ATOM 512 N ALA B 14 2.479 -1.924 -7.959 1.00 0.00 N ATOM 513 CA ALA B 14 3.271 -1.821 -6.705 1.00 0.00 C ATOM 514 C ALA B 14 2.930 -3.012 -5.812 1.00 0.00 C ATOM 515 O ALA B 14 3.759 -3.858 -5.540 1.00 0.00 O ATOM 516 CB ALA B 14 2.906 -0.522 -5.987 1.00 0.00 C ATOM 0 H ALA B 14 1.668 -1.307 -8.010 1.00 0.00 H new ATOM 0 HA ALA B 14 4.337 -1.822 -6.931 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.484 -0.441 -5.066 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.131 0.327 -6.633 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.842 -0.524 -5.749 1.00 0.00 H new ATOM 522 N LEU B 15 1.706 -3.090 -5.372 1.00 0.00 N ATOM 523 CA LEU B 15 1.292 -4.232 -4.513 1.00 0.00 C ATOM 524 C LEU B 15 1.733 -5.530 -5.180 1.00 0.00 C ATOM 525 O LEU B 15 2.040 -6.507 -4.529 1.00 0.00 O ATOM 526 CB LEU B 15 -0.229 -4.226 -4.360 1.00 0.00 C ATOM 527 CG LEU B 15 -0.659 -2.965 -3.602 1.00 0.00 C ATOM 528 CD1 LEU B 15 -2.147 -2.683 -3.841 1.00 0.00 C ATOM 529 CD2 LEU B 15 -0.416 -3.167 -2.104 1.00 0.00 C ATOM 0 H LEU B 15 0.973 -2.410 -5.571 1.00 0.00 H new ATOM 0 HA LEU B 15 1.752 -4.146 -3.529 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.704 -4.254 -5.340 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.555 -5.116 -3.822 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.075 -2.118 -3.963 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.439 -1.785 -3.297 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.323 -2.535 -4.907 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.739 -3.528 -3.490 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.721 -2.272 -1.562 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.997 -4.019 -1.753 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.644 -3.354 -1.929 1.00 0.00 H new ATOM 541 N TYR B 16 1.773 -5.541 -6.484 1.00 0.00 N ATOM 542 CA TYR B 16 2.201 -6.771 -7.204 1.00 0.00 C ATOM 543 C TYR B 16 3.668 -7.054 -6.878 1.00 0.00 C ATOM 544 O TYR B 16 4.071 -8.188 -6.718 1.00 0.00 O ATOM 545 CB TYR B 16 2.044 -6.558 -8.711 1.00 0.00 C ATOM 546 CG TYR B 16 2.368 -7.840 -9.439 1.00 0.00 C ATOM 547 CD1 TYR B 16 3.703 -8.195 -9.672 1.00 0.00 C ATOM 548 CD2 TYR B 16 1.332 -8.673 -9.884 1.00 0.00 C ATOM 549 CE1 TYR B 16 4.003 -9.384 -10.348 1.00 0.00 C ATOM 550 CE2 TYR B 16 1.633 -9.863 -10.560 1.00 0.00 C ATOM 551 CZ TYR B 16 2.968 -10.218 -10.793 1.00 0.00 C ATOM 552 OH TYR B 16 3.265 -11.390 -11.460 1.00 0.00 O ATOM 0 H TYR B 16 1.528 -4.751 -7.081 1.00 0.00 H new ATOM 0 HA TYR B 16 1.586 -7.615 -6.893 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.025 -6.245 -8.940 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.706 -5.760 -9.047 1.00 0.00 H new ATOM 0 HD1 TYR B 16 4.501 -7.552 -9.330 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.303 -8.398 -9.706 1.00 0.00 H new ATOM 0 HE1 TYR B 16 5.032 -9.659 -10.527 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.836 -10.507 -10.901 1.00 0.00 H new ATOM 0 HH TYR B 16 2.433 -11.851 -11.698 1.00 0.00 H new ATOM 562 N LEU B 17 4.467 -6.027 -6.776 1.00 0.00 N ATOM 563 CA LEU B 17 5.907 -6.231 -6.458 1.00 0.00 C ATOM 564 C LEU B 17 6.085 -6.364 -4.944 1.00 0.00 C ATOM 565 O LEU B 17 6.644 -7.327 -4.458 1.00 0.00 O ATOM 566 CB LEU B 17 6.711 -5.030 -6.962 1.00 0.00 C ATOM 567 CG LEU B 17 7.531 -5.440 -8.186 1.00 0.00 C ATOM 568 CD1 LEU B 17 8.066 -4.190 -8.885 1.00 0.00 C ATOM 569 CD2 LEU B 17 8.704 -6.317 -7.742 1.00 0.00 C ATOM 0 H LEU B 17 4.184 -5.055 -6.899 1.00 0.00 H new ATOM 0 HA LEU B 17 6.262 -7.140 -6.944 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.039 -4.212 -7.219 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.371 -4.665 -6.175 1.00 0.00 H new ATOM 0 HG LEU B 17 6.899 -5.999 -8.876 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.650 -4.483 -9.757 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.231 -3.564 -9.201 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.698 -3.630 -8.196 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.289 -6.610 -8.613 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.336 -5.758 -7.052 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.323 -7.209 -7.244 1.00 0.00 H new ATOM 581 N VAL B 18 5.614 -5.404 -4.193 1.00 0.00 N ATOM 582 CA VAL B 18 5.761 -5.483 -2.709 1.00 0.00 C ATOM 583 C VAL B 18 5.114 -6.770 -2.204 1.00 0.00 C ATOM 584 O VAL B 18 5.611 -7.411 -1.300 1.00 0.00 O ATOM 585 CB VAL B 18 5.082 -4.285 -2.031 1.00 0.00 C ATOM 586 CG1 VAL B 18 6.106 -3.180 -1.804 1.00 0.00 C ATOM 587 CG2 VAL B 18 3.954 -3.747 -2.908 1.00 0.00 C ATOM 0 H VAL B 18 5.136 -4.572 -4.540 1.00 0.00 H new ATOM 0 HA VAL B 18 6.823 -5.472 -2.465 1.00 0.00 H new ATOM 0 HB VAL B 18 4.669 -4.612 -1.077 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.623 -2.330 -1.323 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.907 -3.552 -1.165 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.522 -2.867 -2.762 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.482 -2.898 -2.414 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.360 -3.428 -3.868 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.213 -4.530 -3.069 1.00 0.00 H new ATOM 597 N CYS B 19 4.006 -7.149 -2.774 1.00 0.00 N ATOM 598 CA CYS B 19 3.332 -8.394 -2.315 1.00 0.00 C ATOM 599 C CYS B 19 3.437 -9.470 -3.399 1.00 0.00 C ATOM 600 O CYS B 19 4.022 -10.514 -3.193 1.00 0.00 O ATOM 601 CB CYS B 19 1.858 -8.101 -2.021 1.00 0.00 C ATOM 602 SG CYS B 19 1.689 -7.514 -0.318 1.00 0.00 S ATOM 0 H CYS B 19 3.540 -6.654 -3.534 1.00 0.00 H new ATOM 0 HA CYS B 19 3.818 -8.752 -1.407 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.480 -7.350 -2.715 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.261 -9.001 -2.168 1.00 0.00 H new ATOM 607 N GLY B 20 2.876 -9.225 -4.552 1.00 0.00 N ATOM 608 CA GLY B 20 2.949 -10.237 -5.643 1.00 0.00 C ATOM 609 C GLY B 20 1.981 -11.386 -5.348 1.00 0.00 C ATOM 610 O GLY B 20 0.817 -11.176 -5.067 1.00 0.00 O ATOM 0 H GLY B 20 2.371 -8.370 -4.785 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.699 -9.775 -6.598 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.966 -10.619 -5.730 1.00 0.00 H new ATOM 614 N GLU B 21 2.455 -12.601 -5.415 1.00 0.00 N ATOM 615 CA GLU B 21 1.567 -13.767 -5.146 1.00 0.00 C ATOM 616 C GLU B 21 1.148 -13.774 -3.673 1.00 0.00 C ATOM 617 O GLU B 21 0.327 -14.567 -3.257 1.00 0.00 O ATOM 618 CB GLU B 21 2.316 -15.061 -5.470 1.00 0.00 C ATOM 619 CG GLU B 21 3.536 -15.189 -4.555 1.00 0.00 C ATOM 620 CD GLU B 21 4.457 -16.291 -5.082 1.00 0.00 C ATOM 621 OE1 GLU B 21 4.304 -16.665 -6.234 1.00 0.00 O ATOM 622 OE2 GLU B 21 5.300 -16.745 -4.324 1.00 0.00 O ATOM 0 H GLU B 21 3.421 -12.836 -5.645 1.00 0.00 H new ATOM 0 HA GLU B 21 0.677 -13.693 -5.770 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.656 -15.918 -5.336 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.630 -15.060 -6.514 1.00 0.00 H new ATOM 0 HG2 GLU B 21 4.073 -14.241 -4.513 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.218 -15.421 -3.538 1.00 0.00 H new ATOM 629 N ARG B 22 1.705 -12.901 -2.879 1.00 0.00 N ATOM 630 CA ARG B 22 1.335 -12.865 -1.436 1.00 0.00 C ATOM 631 C ARG B 22 -0.169 -12.617 -1.298 1.00 0.00 C ATOM 632 O ARG B 22 -0.746 -12.816 -0.247 1.00 0.00 O ATOM 633 CB ARG B 22 2.103 -11.739 -0.739 1.00 0.00 C ATOM 634 CG ARG B 22 3.607 -11.987 -0.872 1.00 0.00 C ATOM 635 CD ARG B 22 4.126 -12.676 0.394 1.00 0.00 C ATOM 636 NE ARG B 22 3.119 -13.667 0.868 1.00 0.00 N ATOM 637 CZ ARG B 22 3.433 -14.932 0.941 1.00 0.00 C ATOM 638 NH1 ARG B 22 4.282 -15.443 0.091 1.00 0.00 N ATOM 639 NH2 ARG B 22 2.898 -15.686 1.862 1.00 0.00 N ATOM 0 H ARG B 22 2.400 -12.212 -3.167 1.00 0.00 H new ATOM 0 HA ARG B 22 1.589 -13.819 -0.974 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.842 -10.778 -1.182 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.823 -11.691 0.313 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.808 -12.608 -1.745 1.00 0.00 H new ATOM 0 HG3 ARG B 22 4.130 -11.043 -1.025 1.00 0.00 H new ATOM 0 HD2 ARG B 22 5.073 -13.174 0.188 1.00 0.00 H new ATOM 0 HD3 ARG B 22 4.318 -11.936 1.171 1.00 0.00 H new ATOM 0 HE ARG B 22 2.185 -13.357 1.135 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.699 -14.854 -0.629 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.528 -16.431 0.147 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.234 -15.287 2.526 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.144 -16.674 1.918 1.00 0.00 H new ATOM 653 N GLY B 23 -0.810 -12.183 -2.349 1.00 0.00 N ATOM 654 CA GLY B 23 -2.277 -11.924 -2.270 1.00 0.00 C ATOM 655 C GLY B 23 -2.519 -10.448 -1.937 1.00 0.00 C ATOM 656 O GLY B 23 -2.925 -10.111 -0.844 1.00 0.00 O ATOM 0 H GLY B 23 -0.383 -11.997 -3.257 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.753 -12.177 -3.217 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.728 -12.558 -1.507 1.00 0.00 H new ATOM 660 N PHE B 24 -2.271 -9.560 -2.866 1.00 0.00 N ATOM 661 CA PHE B 24 -2.487 -8.114 -2.587 1.00 0.00 C ATOM 662 C PHE B 24 -3.768 -7.642 -3.276 1.00 0.00 C ATOM 663 O PHE B 24 -4.078 -8.037 -4.382 1.00 0.00 O ATOM 664 CB PHE B 24 -1.292 -7.299 -3.104 1.00 0.00 C ATOM 665 CG PHE B 24 -1.369 -7.167 -4.611 1.00 0.00 C ATOM 666 CD1 PHE B 24 -2.167 -6.169 -5.194 1.00 0.00 C ATOM 667 CD2 PHE B 24 -0.648 -8.048 -5.428 1.00 0.00 C ATOM 668 CE1 PHE B 24 -2.240 -6.058 -6.588 1.00 0.00 C ATOM 669 CE2 PHE B 24 -0.721 -7.935 -6.821 1.00 0.00 C ATOM 670 CZ PHE B 24 -1.517 -6.942 -7.401 1.00 0.00 C ATOM 0 H PHE B 24 -1.929 -9.776 -3.802 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.581 -7.968 -1.511 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.289 -6.311 -2.644 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.359 -7.786 -2.820 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.724 -5.488 -4.568 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.034 -8.816 -4.981 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -2.854 -5.291 -7.037 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.163 -8.614 -7.448 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.575 -6.856 -8.476 1.00 0.00 H new ATOM 680 N PHE B 25 -4.512 -6.797 -2.623 1.00 0.00 N ATOM 681 CA PHE B 25 -5.777 -6.287 -3.223 1.00 0.00 C ATOM 682 C PHE B 25 -6.058 -4.874 -2.702 1.00 0.00 C ATOM 683 O PHE B 25 -6.527 -4.693 -1.596 1.00 0.00 O ATOM 684 CB PHE B 25 -6.933 -7.211 -2.837 1.00 0.00 C ATOM 685 CG PHE B 25 -7.125 -7.180 -1.339 1.00 0.00 C ATOM 686 CD1 PHE B 25 -6.131 -7.692 -0.494 1.00 0.00 C ATOM 687 CD2 PHE B 25 -8.297 -6.640 -0.795 1.00 0.00 C ATOM 688 CE1 PHE B 25 -6.309 -7.663 0.895 1.00 0.00 C ATOM 689 CE2 PHE B 25 -8.476 -6.611 0.595 1.00 0.00 C ATOM 690 CZ PHE B 25 -7.482 -7.122 1.440 1.00 0.00 C ATOM 0 H PHE B 25 -4.298 -6.435 -1.694 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.679 -6.261 -4.308 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.848 -6.895 -3.338 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.724 -8.229 -3.166 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.228 -8.109 -0.914 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.063 -6.246 -1.446 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -5.543 -8.057 1.546 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.380 -6.195 1.015 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.619 -7.099 2.511 1.00 0.00 H new ATOM 700 N TYR B 26 -5.772 -3.870 -3.487 1.00 0.00 N ATOM 701 CA TYR B 26 -6.024 -2.473 -3.030 1.00 0.00 C ATOM 702 C TYR B 26 -7.527 -2.178 -3.081 1.00 0.00 C ATOM 703 O TYR B 26 -8.258 -2.762 -3.857 1.00 0.00 O ATOM 704 CB TYR B 26 -5.256 -1.490 -3.930 1.00 0.00 C ATOM 705 CG TYR B 26 -6.059 -1.161 -5.172 1.00 0.00 C ATOM 706 CD1 TYR B 26 -6.470 -2.184 -6.036 1.00 0.00 C ATOM 707 CD2 TYR B 26 -6.388 0.171 -5.457 1.00 0.00 C ATOM 708 CE1 TYR B 26 -7.213 -1.875 -7.184 1.00 0.00 C ATOM 709 CE2 TYR B 26 -7.130 0.480 -6.606 1.00 0.00 C ATOM 710 CZ TYR B 26 -7.543 -0.544 -7.468 1.00 0.00 C ATOM 711 OH TYR B 26 -8.274 -0.240 -8.599 1.00 0.00 O ATOM 0 H TYR B 26 -5.376 -3.957 -4.423 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.677 -2.356 -2.003 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.041 -0.575 -3.377 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.297 -1.923 -4.215 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.215 -3.210 -5.818 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.070 0.960 -4.791 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.531 -2.664 -7.850 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.383 1.507 -6.826 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.417 0.728 -8.646 1.00 0.00 H new ATOM 721 N THR B 27 -7.992 -1.275 -2.263 1.00 0.00 N ATOM 722 CA THR B 27 -9.444 -0.942 -2.267 1.00 0.00 C ATOM 723 C THR B 27 -9.657 0.382 -3.004 1.00 0.00 C ATOM 724 O THR B 27 -8.726 1.124 -3.244 1.00 0.00 O ATOM 725 CB THR B 27 -9.944 -0.810 -0.826 1.00 0.00 C ATOM 726 OG1 THR B 27 -8.877 -0.375 0.005 1.00 0.00 O ATOM 727 CG2 THR B 27 -10.456 -2.165 -0.337 1.00 0.00 C ATOM 0 H THR B 27 -7.429 -0.753 -1.592 1.00 0.00 H new ATOM 0 HA THR B 27 -9.998 -1.734 -2.770 1.00 0.00 H new ATOM 0 HB THR B 27 -10.755 -0.083 -0.786 1.00 0.00 H new ATOM 0 HG1 THR B 27 -9.195 -0.288 0.928 1.00 0.00 H new ATOM 0 HG21 THR B 27 -10.812 -2.071 0.689 1.00 0.00 H new ATOM 0 HG22 THR B 27 -11.274 -2.497 -0.976 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.647 -2.895 -0.375 1.00 0.00 H new