USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 302 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN : amide:sc= 0.015 K(o=0.021,f=-1.2!) USER MOD Set 1.2: A 19 TYR OH : rot 178:sc= 0.00557 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0421 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= -4.75! C(o=-4.7!,f=-9.5!) USER MOD Single : B 5 HIS : no HE2:sc= -4.34! C(o=-4.3!,f=-4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS :FLIP no HE2:sc= 0.333 F(o=-2!,f=0.33) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 18:sc= -2.23 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.211 3.762 2.299 1.00 0.00 N ATOM 11 CA ILE A 2 -4.840 3.737 1.716 1.00 0.00 C ATOM 12 C ILE A 2 -4.768 4.708 0.535 1.00 0.00 C ATOM 13 O ILE A 2 -3.786 5.397 0.346 1.00 0.00 O ATOM 14 CB ILE A 2 -4.513 2.322 1.231 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.149 2.331 0.538 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.585 1.858 0.243 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.537 0.930 0.593 1.00 0.00 C ATOM 0 HA ILE A 2 -4.119 4.035 2.478 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.488 1.640 2.081 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.258 2.651 -0.498 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.487 3.047 1.025 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.351 0.851 -0.101 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.557 1.856 0.735 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.612 2.536 -0.610 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.565 0.938 0.099 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.413 0.628 1.633 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.196 0.225 0.086 1.00 0.00 H new ATOM 29 N VAL A 3 -5.799 4.767 -0.261 1.00 0.00 N ATOM 30 CA VAL A 3 -5.793 5.688 -1.427 1.00 0.00 C ATOM 31 C VAL A 3 -5.263 7.061 -1.000 1.00 0.00 C ATOM 32 O VAL A 3 -4.368 7.608 -1.613 1.00 0.00 O ATOM 33 CB VAL A 3 -7.219 5.832 -1.950 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.213 6.655 -3.234 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.791 4.443 -2.239 1.00 0.00 C ATOM 0 H VAL A 3 -6.649 4.213 -0.152 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.149 5.286 -2.209 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.833 6.335 -1.202 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.233 6.757 -3.606 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.801 7.643 -3.031 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.601 6.154 -3.984 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.810 4.540 -2.613 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.175 3.945 -2.988 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.796 3.853 -1.322 1.00 0.00 H new ATOM 45 N GLU A 4 -5.810 7.623 0.043 1.00 0.00 N ATOM 46 CA GLU A 4 -5.338 8.961 0.500 1.00 0.00 C ATOM 47 C GLU A 4 -3.946 8.831 1.126 1.00 0.00 C ATOM 48 O GLU A 4 -3.335 9.808 1.512 1.00 0.00 O ATOM 49 CB GLU A 4 -6.313 9.519 1.540 1.00 0.00 C ATOM 50 CG GLU A 4 -6.575 8.465 2.617 1.00 0.00 C ATOM 51 CD GLU A 4 -6.795 9.157 3.965 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.136 10.154 4.211 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.617 8.676 4.727 1.00 0.00 O ATOM 0 H GLU A 4 -6.562 7.214 0.598 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.289 9.636 -0.354 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.901 10.421 1.992 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.249 9.803 1.060 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.450 7.871 2.354 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.731 7.778 2.682 1.00 0.00 H new ATOM 60 N GLN A 5 -3.441 7.633 1.234 1.00 0.00 N ATOM 61 CA GLN A 5 -2.092 7.446 1.840 1.00 0.00 C ATOM 62 C GLN A 5 -1.064 7.139 0.746 1.00 0.00 C ATOM 63 O GLN A 5 0.028 7.671 0.743 1.00 0.00 O ATOM 64 CB GLN A 5 -2.136 6.283 2.832 1.00 0.00 C ATOM 65 CG GLN A 5 -1.241 6.602 4.027 1.00 0.00 C ATOM 66 CD GLN A 5 -1.254 5.428 5.007 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.084 4.548 4.908 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.361 5.379 5.958 1.00 0.00 N ATOM 0 H GLN A 5 -3.903 6.776 0.929 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.804 8.361 2.357 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.160 6.113 3.165 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.802 5.365 2.348 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.223 6.796 3.690 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.590 7.507 4.524 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.337 6.119 6.041 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.361 4.601 6.618 1.00 0.00 H new ATOM 77 N CYS A 6 -1.397 6.278 -0.176 1.00 0.00 N ATOM 78 CA CYS A 6 -0.428 5.938 -1.256 1.00 0.00 C ATOM 79 C CYS A 6 -0.667 6.835 -2.470 1.00 0.00 C ATOM 80 O CYS A 6 0.126 6.874 -3.390 1.00 0.00 O ATOM 81 CB CYS A 6 -0.607 4.474 -1.664 1.00 0.00 C ATOM 82 SG CYS A 6 -0.364 3.406 -0.221 1.00 0.00 S ATOM 0 H CYS A 6 -2.295 5.797 -0.228 1.00 0.00 H new ATOM 0 HA CYS A 6 0.586 6.093 -0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.603 4.321 -2.079 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.107 4.214 -2.446 1.00 0.00 H new ATOM 87 N CYS A 7 -1.752 7.556 -2.486 1.00 0.00 N ATOM 88 CA CYS A 7 -2.029 8.446 -3.650 1.00 0.00 C ATOM 89 C CYS A 7 -2.006 9.907 -3.196 1.00 0.00 C ATOM 90 O CYS A 7 -1.494 10.770 -3.881 1.00 0.00 O ATOM 91 CB CYS A 7 -3.405 8.115 -4.232 1.00 0.00 C ATOM 92 SG CYS A 7 -3.624 8.997 -5.797 1.00 0.00 S ATOM 0 H CYS A 7 -2.457 7.569 -1.749 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.265 8.291 -4.412 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.496 7.041 -4.392 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.188 8.400 -3.529 1.00 0.00 H new ATOM 97 N THR A 8 -2.562 10.191 -2.051 1.00 0.00 N ATOM 98 CA THR A 8 -2.576 11.597 -1.561 1.00 0.00 C ATOM 99 C THR A 8 -1.478 11.789 -0.510 1.00 0.00 C ATOM 100 O THR A 8 -1.452 12.774 0.201 1.00 0.00 O ATOM 101 CB THR A 8 -3.942 11.893 -0.937 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.938 11.864 -1.952 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.919 13.273 -0.283 1.00 0.00 C ATOM 0 H THR A 8 -3.007 9.511 -1.434 1.00 0.00 H new ATOM 0 HA THR A 8 -2.395 12.278 -2.393 1.00 0.00 H new ATOM 0 HB THR A 8 -4.168 11.141 -0.181 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.814 12.051 -1.556 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.893 13.482 0.161 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.154 13.295 0.493 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.694 14.029 -1.036 1.00 0.00 H new ATOM 111 N SER A 9 -0.566 10.858 -0.407 1.00 0.00 N ATOM 112 CA SER A 9 0.526 10.997 0.596 1.00 0.00 C ATOM 113 C SER A 9 1.666 10.038 0.246 1.00 0.00 C ATOM 114 O SER A 9 1.716 9.486 -0.835 1.00 0.00 O ATOM 115 CB SER A 9 -0.012 10.666 1.988 1.00 0.00 C ATOM 116 OG SER A 9 0.563 11.555 2.937 1.00 0.00 O ATOM 0 H SER A 9 -0.532 10.010 -0.973 1.00 0.00 H new ATOM 0 HA SER A 9 0.898 12.021 0.587 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.098 10.754 2.001 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.227 9.635 2.247 1.00 0.00 H new ATOM 0 HG SER A 9 0.219 11.347 3.831 1.00 0.00 H new ATOM 122 N ILE A 10 2.581 9.835 1.153 1.00 0.00 N ATOM 123 CA ILE A 10 3.718 8.912 0.877 1.00 0.00 C ATOM 124 C ILE A 10 3.329 7.491 1.283 1.00 0.00 C ATOM 125 O ILE A 10 2.557 7.285 2.198 1.00 0.00 O ATOM 126 CB ILE A 10 4.939 9.355 1.686 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.495 10.655 1.102 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.017 8.271 1.620 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.489 11.787 1.329 1.00 0.00 C ATOM 0 H ILE A 10 2.590 10.270 2.076 1.00 0.00 H new ATOM 0 HA ILE A 10 3.956 8.935 -0.186 1.00 0.00 H new ATOM 0 HB ILE A 10 4.645 9.516 2.723 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.447 10.900 1.573 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.688 10.534 0.036 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.887 8.587 2.196 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.625 7.342 2.034 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.309 8.111 0.582 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.884 12.714 0.913 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.548 11.541 0.838 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.318 11.913 2.398 1.00 0.00 H new ATOM 141 N CYS A 11 3.858 6.505 0.612 1.00 0.00 N ATOM 142 CA CYS A 11 3.518 5.099 0.964 1.00 0.00 C ATOM 143 C CYS A 11 4.752 4.214 0.791 1.00 0.00 C ATOM 144 O CYS A 11 5.045 3.746 -0.291 1.00 0.00 O ATOM 145 CB CYS A 11 2.402 4.599 0.045 1.00 0.00 C ATOM 146 SG CYS A 11 0.863 4.462 0.988 1.00 0.00 S ATOM 0 H CYS A 11 4.511 6.613 -0.164 1.00 0.00 H new ATOM 0 HA CYS A 11 3.184 5.057 2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.269 5.286 -0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.670 3.631 -0.377 1.00 0.00 H new ATOM 151 N SER A 12 5.478 3.975 1.851 1.00 0.00 N ATOM 152 CA SER A 12 6.689 3.116 1.744 1.00 0.00 C ATOM 153 C SER A 12 6.263 1.648 1.725 1.00 0.00 C ATOM 154 O SER A 12 5.436 1.224 2.507 1.00 0.00 O ATOM 155 CB SER A 12 7.601 3.368 2.945 1.00 0.00 C ATOM 156 OG SER A 12 6.809 3.481 4.119 1.00 0.00 O ATOM 0 H SER A 12 5.284 4.338 2.784 1.00 0.00 H new ATOM 0 HA SER A 12 7.227 3.353 0.826 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.316 2.552 3.051 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.179 4.280 2.793 1.00 0.00 H new ATOM 0 HG SER A 12 7.390 3.641 4.892 1.00 0.00 H new ATOM 162 N LEU A 13 6.813 0.871 0.832 1.00 0.00 N ATOM 163 CA LEU A 13 6.433 -0.567 0.757 1.00 0.00 C ATOM 164 C LEU A 13 6.342 -1.149 2.168 1.00 0.00 C ATOM 165 O LEU A 13 5.562 -2.041 2.431 1.00 0.00 O ATOM 166 CB LEU A 13 7.485 -1.333 -0.046 1.00 0.00 C ATOM 167 CG LEU A 13 8.864 -1.104 0.572 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.383 -2.416 1.165 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.831 -0.616 -0.508 1.00 0.00 C ATOM 0 H LEU A 13 7.510 1.171 0.150 1.00 0.00 H new ATOM 0 HA LEU A 13 5.464 -0.659 0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.250 -2.397 -0.052 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.480 -1.000 -1.084 1.00 0.00 H new ATOM 0 HG LEU A 13 8.789 -0.354 1.360 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.366 -2.252 1.606 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.694 -2.765 1.934 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.458 -3.166 0.378 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.815 -0.452 -0.068 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.906 -1.366 -1.295 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.463 0.319 -0.931 1.00 0.00 H new ATOM 181 N TYR A 14 7.129 -0.647 3.078 1.00 0.00 N ATOM 182 CA TYR A 14 7.077 -1.173 4.469 1.00 0.00 C ATOM 183 C TYR A 14 5.643 -1.067 4.992 1.00 0.00 C ATOM 184 O TYR A 14 5.057 -2.036 5.431 1.00 0.00 O ATOM 185 CB TYR A 14 8.007 -0.349 5.361 1.00 0.00 C ATOM 186 CG TYR A 14 8.709 -1.261 6.339 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.324 -2.435 5.885 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.746 -0.933 7.701 1.00 0.00 C ATOM 189 CE1 TYR A 14 9.977 -3.281 6.793 1.00 0.00 C ATOM 190 CE2 TYR A 14 9.396 -1.777 8.608 1.00 0.00 C ATOM 191 CZ TYR A 14 10.012 -2.952 8.154 1.00 0.00 C ATOM 192 OH TYR A 14 10.654 -3.784 9.048 1.00 0.00 O ATOM 0 H TYR A 14 7.803 0.102 2.919 1.00 0.00 H new ATOM 0 HA TYR A 14 7.396 -2.215 4.480 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.739 0.179 4.751 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.436 0.407 5.899 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.295 -2.689 4.836 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.272 -0.028 8.051 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.452 -4.185 6.443 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.423 -1.524 9.657 1.00 0.00 H new ATOM 0 HH TYR A 14 10.586 -3.409 9.951 1.00 0.00 H new ATOM 202 N GLN A 15 5.071 0.106 4.936 1.00 0.00 N ATOM 203 CA GLN A 15 3.673 0.276 5.425 1.00 0.00 C ATOM 204 C GLN A 15 2.724 -0.489 4.505 1.00 0.00 C ATOM 205 O GLN A 15 1.876 -1.235 4.952 1.00 0.00 O ATOM 206 CB GLN A 15 3.307 1.762 5.415 1.00 0.00 C ATOM 207 CG GLN A 15 4.040 2.477 6.551 1.00 0.00 C ATOM 208 CD GLN A 15 3.019 3.075 7.521 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.563 2.411 8.429 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.637 4.314 7.364 1.00 0.00 N ATOM 0 H GLN A 15 5.511 0.952 4.573 1.00 0.00 H new ATOM 0 HA GLN A 15 3.589 -0.110 6.441 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.577 2.207 4.457 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.230 1.883 5.531 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.690 1.777 7.076 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.678 3.263 6.148 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.020 4.873 6.601 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.956 4.723 8.004 1.00 0.00 H new ATOM 219 N LEU A 16 2.865 -0.311 3.222 1.00 0.00 N ATOM 220 CA LEU A 16 1.978 -1.027 2.269 1.00 0.00 C ATOM 221 C LEU A 16 1.819 -2.480 2.701 1.00 0.00 C ATOM 222 O LEU A 16 0.758 -3.060 2.594 1.00 0.00 O ATOM 223 CB LEU A 16 2.615 -1.007 0.888 1.00 0.00 C ATOM 224 CG LEU A 16 2.223 0.270 0.162 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.862 0.255 -1.219 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.700 0.333 0.021 1.00 0.00 C ATOM 0 H LEU A 16 3.559 0.301 2.793 1.00 0.00 H new ATOM 0 HA LEU A 16 1.004 -0.537 2.251 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.700 -1.068 0.976 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.292 -1.876 0.315 1.00 0.00 H new ATOM 0 HG LEU A 16 2.564 1.140 0.724 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.591 1.165 -1.755 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.946 0.202 -1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.507 -0.613 -1.775 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.420 1.249 -0.500 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.351 -0.529 -0.548 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.242 0.324 1.010 1.00 0.00 H new ATOM 238 N GLU A 17 2.877 -3.081 3.164 1.00 0.00 N ATOM 239 CA GLU A 17 2.791 -4.504 3.574 1.00 0.00 C ATOM 240 C GLU A 17 1.611 -4.697 4.531 1.00 0.00 C ATOM 241 O GLU A 17 1.108 -5.790 4.700 1.00 0.00 O ATOM 242 CB GLU A 17 4.089 -4.915 4.269 1.00 0.00 C ATOM 243 CG GLU A 17 4.161 -6.440 4.357 1.00 0.00 C ATOM 244 CD GLU A 17 5.224 -6.841 5.382 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.718 -5.962 6.068 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.526 -8.020 5.462 1.00 0.00 O ATOM 0 H GLU A 17 3.794 -2.648 3.275 1.00 0.00 H new ATOM 0 HA GLU A 17 2.641 -5.125 2.691 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.947 -4.531 3.717 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.133 -4.480 5.268 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.191 -6.845 4.646 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.404 -6.860 3.381 1.00 0.00 H new ATOM 253 N ASN A 18 1.165 -3.644 5.160 1.00 0.00 N ATOM 254 CA ASN A 18 0.019 -3.769 6.107 1.00 0.00 C ATOM 255 C ASN A 18 -1.253 -4.119 5.332 1.00 0.00 C ATOM 256 O ASN A 18 -2.260 -4.482 5.904 1.00 0.00 O ATOM 257 CB ASN A 18 -0.182 -2.442 6.841 1.00 0.00 C ATOM 258 CG ASN A 18 -0.912 -2.694 8.162 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.300 -3.051 9.148 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.205 -2.522 8.223 1.00 0.00 N ATOM 0 H ASN A 18 1.544 -2.702 5.060 1.00 0.00 H new ATOM 0 HA ASN A 18 0.231 -4.558 6.829 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.782 -1.970 7.030 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.757 -1.755 6.221 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.701 -2.688 9.099 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.719 -2.222 7.395 1.00 0.00 H new ATOM 267 N TYR A 19 -1.216 -4.009 4.031 1.00 0.00 N ATOM 268 CA TYR A 19 -2.425 -4.333 3.222 1.00 0.00 C ATOM 269 C TYR A 19 -2.328 -5.770 2.709 1.00 0.00 C ATOM 270 O TYR A 19 -3.008 -6.156 1.779 1.00 0.00 O ATOM 271 CB TYR A 19 -2.516 -3.363 2.043 1.00 0.00 C ATOM 272 CG TYR A 19 -2.673 -1.958 2.571 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.935 -1.499 2.974 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.558 -1.116 2.666 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.081 -0.196 3.468 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.704 0.187 3.164 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.965 0.646 3.564 1.00 0.00 C ATOM 278 OH TYR A 19 -3.109 1.929 4.053 1.00 0.00 O ATOM 0 H TYR A 19 -0.402 -3.709 3.495 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.318 -4.236 3.839 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.620 -3.435 1.427 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.362 -3.623 1.407 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.794 -2.150 2.904 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.586 -1.470 2.356 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.054 0.159 3.775 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.844 0.836 3.239 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.233 2.367 4.084 1.00 0.00 H new ATOM 288 N CYS A 20 -1.487 -6.566 3.310 1.00 0.00 N ATOM 289 CA CYS A 20 -1.347 -7.976 2.861 1.00 0.00 C ATOM 290 C CYS A 20 -2.517 -8.801 3.403 1.00 0.00 C ATOM 291 O CYS A 20 -3.269 -8.349 4.243 1.00 0.00 O ATOM 292 CB CYS A 20 -0.033 -8.550 3.395 1.00 0.00 C ATOM 293 SG CYS A 20 0.745 -9.543 2.105 1.00 0.00 S ATOM 0 H CYS A 20 -0.891 -6.299 4.093 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.347 -8.013 1.772 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.633 -7.743 3.701 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.221 -9.161 4.278 1.00 0.00 H new ATOM 298 N ASN A 21 -2.677 -10.006 2.931 1.00 0.00 N ATOM 299 CA ASN A 21 -3.797 -10.856 3.422 1.00 0.00 C ATOM 300 C ASN A 21 -3.746 -12.220 2.730 1.00 0.00 C ATOM 301 O ASN A 21 -2.662 -12.626 2.345 1.00 0.00 O ATOM 302 CB ASN A 21 -5.129 -10.174 3.106 1.00 0.00 C ATOM 303 CG ASN A 21 -5.356 -10.164 1.593 1.00 0.00 C ATOM 304 OD1 ASN A 21 -5.198 -9.147 0.951 1.00 0.00 O ATOM 305 ND2 ASN A 21 -5.724 -11.264 0.994 1.00 0.00 N ATOM 306 OXT ASN A 21 -4.790 -12.836 2.601 1.00 0.00 O ATOM 0 H ASN A 21 -2.080 -10.439 2.226 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.704 -10.993 4.499 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.945 -10.700 3.603 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.127 -9.154 3.490 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.879 -11.268 -0.014 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.857 -12.119 1.534 1.00 0.00 H new ATOM 383 N HIS B 5 4.561 8.639 -4.038 1.00 0.00 N ATOM 384 CA HIS B 5 3.081 8.465 -3.983 1.00 0.00 C ATOM 385 C HIS B 5 2.608 7.806 -5.280 1.00 0.00 C ATOM 386 O HIS B 5 2.891 8.278 -6.363 1.00 0.00 O ATOM 387 CB HIS B 5 2.401 9.831 -3.832 1.00 0.00 C ATOM 388 CG HIS B 5 3.315 10.784 -3.109 1.00 0.00 C ATOM 389 ND1 HIS B 5 3.243 12.144 -3.316 1.00 0.00 N ATOM 390 CD2 HIS B 5 4.307 10.560 -2.194 1.00 0.00 C ATOM 391 CE1 HIS B 5 4.179 12.701 -2.534 1.00 0.00 C ATOM 392 NE2 HIS B 5 4.855 11.772 -1.830 1.00 0.00 N ATOM 0 HA HIS B 5 2.821 7.839 -3.130 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.148 10.231 -4.814 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.466 9.722 -3.282 1.00 0.00 H new ATOM 0 HD1 HIS B 5 2.603 12.632 -3.942 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.611 9.594 -1.819 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.368 13.763 -2.476 1.00 0.00 H new ATOM 400 N LEU B 6 1.892 6.718 -5.184 1.00 0.00 N ATOM 401 CA LEU B 6 1.414 6.038 -6.421 1.00 0.00 C ATOM 402 C LEU B 6 -0.102 5.865 -6.357 1.00 0.00 C ATOM 403 O LEU B 6 -0.686 5.788 -5.295 1.00 0.00 O ATOM 404 CB LEU B 6 2.078 4.666 -6.532 1.00 0.00 C ATOM 405 CG LEU B 6 3.284 4.743 -7.475 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.082 6.024 -7.207 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.183 3.532 -7.233 1.00 0.00 C ATOM 0 H LEU B 6 1.619 6.273 -4.308 1.00 0.00 H new ATOM 0 HA LEU B 6 1.672 6.642 -7.291 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.397 4.326 -5.547 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.361 3.935 -6.904 1.00 0.00 H new ATOM 0 HG LEU B 6 2.933 4.751 -8.507 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.936 6.068 -7.882 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.443 6.892 -7.372 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.434 6.024 -6.176 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.044 3.579 -7.900 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.525 3.534 -6.198 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.622 2.618 -7.428 1.00 0.00 H new ATOM 419 N CYS B 7 -0.744 5.799 -7.489 1.00 0.00 N ATOM 420 CA CYS B 7 -2.222 5.627 -7.499 1.00 0.00 C ATOM 421 C CYS B 7 -2.598 4.543 -8.509 1.00 0.00 C ATOM 422 O CYS B 7 -1.747 3.862 -9.049 1.00 0.00 O ATOM 423 CB CYS B 7 -2.887 6.946 -7.894 1.00 0.00 C ATOM 424 SG CYS B 7 -2.131 8.306 -6.968 1.00 0.00 S ATOM 0 H CYS B 7 -0.308 5.857 -8.409 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.562 5.334 -6.506 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.775 7.115 -8.965 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.956 6.902 -7.688 1.00 0.00 H new ATOM 429 N GLY B 8 -3.864 4.382 -8.772 1.00 0.00 N ATOM 430 CA GLY B 8 -4.304 3.348 -9.753 1.00 0.00 C ATOM 431 C GLY B 8 -3.496 2.061 -9.561 1.00 0.00 C ATOM 432 O GLY B 8 -3.100 1.716 -8.464 1.00 0.00 O ATOM 0 H GLY B 8 -4.617 4.924 -8.349 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.367 3.142 -9.624 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.173 3.721 -10.769 1.00 0.00 H new ATOM 436 N SER B 9 -3.257 1.345 -10.626 1.00 0.00 N ATOM 437 CA SER B 9 -2.486 0.077 -10.518 1.00 0.00 C ATOM 438 C SER B 9 -1.063 0.371 -10.033 1.00 0.00 C ATOM 439 O SER B 9 -0.401 -0.477 -9.466 1.00 0.00 O ATOM 440 CB SER B 9 -2.422 -0.601 -11.887 1.00 0.00 C ATOM 441 OG SER B 9 -1.688 0.221 -12.785 1.00 0.00 O ATOM 0 H SER B 9 -3.564 1.586 -11.568 1.00 0.00 H new ATOM 0 HA SER B 9 -2.982 -0.581 -9.804 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.947 -1.578 -11.800 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.429 -0.769 -12.270 1.00 0.00 H new ATOM 0 HG SER B 9 -1.644 -0.212 -13.663 1.00 0.00 H new ATOM 447 N HIS B 10 -0.588 1.564 -10.252 1.00 0.00 N ATOM 448 CA HIS B 10 0.795 1.910 -9.808 1.00 0.00 C ATOM 449 C HIS B 10 0.896 1.774 -8.288 1.00 0.00 C ATOM 450 O HIS B 10 1.832 1.198 -7.769 1.00 0.00 O ATOM 451 CB HIS B 10 1.133 3.352 -10.204 1.00 0.00 C ATOM 452 CG HIS B 10 0.456 3.702 -11.501 1.00 0.00 C ATOM 453 ND1 HIS B 10 -0.767 4.260 -11.754 1.00 0.00 N flip ATOM 454 CD2 HIS B 10 1.066 3.477 -12.717 1.00 0.00 C flip ATOM 455 CE1 HIS B 10 -0.924 4.387 -13.117 1.00 0.00 C flip ATOM 456 NE2 HIS B 10 0.212 3.900 -13.660 1.00 0.00 N flip ATOM 0 H HIS B 10 -1.095 2.316 -10.719 1.00 0.00 H new ATOM 0 HA HIS B 10 1.497 1.229 -10.289 1.00 0.00 H new ATOM 0 HB2 HIS B 10 0.812 4.038 -9.420 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.212 3.467 -10.305 1.00 0.00 H new ATOM 0 HD1 HIS B 10 -1.451 4.537 -11.049 1.00 0.00 H new ATOM 0 HD2 HIS B 10 2.042 3.044 -12.878 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -1.777 4.791 -13.641 1.00 0.00 H new ATOM 464 N LEU B 11 -0.053 2.303 -7.568 1.00 0.00 N ATOM 465 CA LEU B 11 0.002 2.202 -6.086 1.00 0.00 C ATOM 466 C LEU B 11 -0.093 0.732 -5.665 1.00 0.00 C ATOM 467 O LEU B 11 0.539 0.309 -4.717 1.00 0.00 O ATOM 468 CB LEU B 11 -1.136 3.016 -5.472 1.00 0.00 C ATOM 469 CG LEU B 11 -2.398 2.169 -5.376 1.00 0.00 C ATOM 470 CD1 LEU B 11 -2.419 1.446 -4.032 1.00 0.00 C ATOM 471 CD2 LEU B 11 -3.605 3.080 -5.482 1.00 0.00 C ATOM 0 H LEU B 11 -0.862 2.799 -7.942 1.00 0.00 H new ATOM 0 HA LEU B 11 0.949 2.605 -5.726 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.848 3.366 -4.481 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.329 3.901 -6.079 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.418 1.434 -6.180 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.321 0.839 -3.960 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.542 0.804 -3.950 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.409 2.178 -3.225 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.516 2.486 -5.415 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.585 3.807 -4.670 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.583 3.603 -6.438 1.00 0.00 H new ATOM 483 N VAL B 12 -0.861 -0.058 -6.370 1.00 0.00 N ATOM 484 CA VAL B 12 -0.955 -1.499 -5.995 1.00 0.00 C ATOM 485 C VAL B 12 0.252 -2.223 -6.570 1.00 0.00 C ATOM 486 O VAL B 12 0.773 -3.138 -5.973 1.00 0.00 O ATOM 487 CB VAL B 12 -2.243 -2.150 -6.516 1.00 0.00 C ATOM 488 CG1 VAL B 12 -3.254 -2.249 -5.382 1.00 0.00 C ATOM 489 CG2 VAL B 12 -2.845 -1.320 -7.642 1.00 0.00 C ATOM 0 H VAL B 12 -1.418 0.226 -7.176 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.975 -1.572 -4.908 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.001 -3.143 -6.895 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.170 -2.711 -5.750 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.840 -2.856 -4.577 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.477 -1.251 -5.006 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.758 -1.798 -7.998 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.078 -0.321 -7.273 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.130 -1.246 -8.462 1.00 0.00 H new ATOM 499 N GLU B 13 0.725 -1.806 -7.712 1.00 0.00 N ATOM 500 CA GLU B 13 1.925 -2.472 -8.284 1.00 0.00 C ATOM 501 C GLU B 13 2.964 -2.556 -7.171 1.00 0.00 C ATOM 502 O GLU B 13 3.726 -3.497 -7.077 1.00 0.00 O ATOM 503 CB GLU B 13 2.472 -1.651 -9.451 1.00 0.00 C ATOM 504 CG GLU B 13 1.578 -1.845 -10.677 1.00 0.00 C ATOM 505 CD GLU B 13 2.338 -2.635 -11.745 1.00 0.00 C ATOM 506 OE1 GLU B 13 3.263 -3.342 -11.384 1.00 0.00 O ATOM 507 OE2 GLU B 13 1.981 -2.518 -12.905 1.00 0.00 O ATOM 0 H GLU B 13 0.337 -1.043 -8.267 1.00 0.00 H new ATOM 0 HA GLU B 13 1.677 -3.465 -8.659 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.511 -0.596 -9.180 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.492 -1.960 -9.680 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.668 -2.375 -10.396 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.273 -0.877 -11.074 1.00 0.00 H new ATOM 514 N ALA B 14 2.960 -1.581 -6.299 1.00 0.00 N ATOM 515 CA ALA B 14 3.904 -1.597 -5.154 1.00 0.00 C ATOM 516 C ALA B 14 3.400 -2.648 -4.166 1.00 0.00 C ATOM 517 O ALA B 14 4.124 -3.538 -3.769 1.00 0.00 O ATOM 518 CB ALA B 14 3.927 -0.221 -4.486 1.00 0.00 C ATOM 0 H ALA B 14 2.339 -0.773 -6.335 1.00 0.00 H new ATOM 0 HA ALA B 14 4.915 -1.834 -5.485 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.621 -0.236 -3.646 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.248 0.529 -5.209 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.928 0.026 -4.127 1.00 0.00 H new ATOM 524 N LEU B 15 2.147 -2.571 -3.797 1.00 0.00 N ATOM 525 CA LEU B 15 1.588 -3.594 -2.870 1.00 0.00 C ATOM 526 C LEU B 15 1.788 -4.965 -3.512 1.00 0.00 C ATOM 527 O LEU B 15 2.293 -5.892 -2.912 1.00 0.00 O ATOM 528 CB LEU B 15 0.092 -3.343 -2.677 1.00 0.00 C ATOM 529 CG LEU B 15 -0.114 -2.376 -1.515 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.573 -1.932 -1.481 1.00 0.00 C ATOM 531 CD2 LEU B 15 0.232 -3.077 -0.203 1.00 0.00 C ATOM 0 H LEU B 15 1.492 -1.848 -4.096 1.00 0.00 H new ATOM 0 HA LEU B 15 2.087 -3.545 -1.902 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.339 -2.930 -3.589 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.423 -4.283 -2.478 1.00 0.00 H new ATOM 0 HG LEU B 15 0.531 -1.507 -1.645 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.724 -1.241 -0.652 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.824 -1.435 -2.418 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.215 -2.803 -1.349 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.085 -2.387 0.628 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.415 -3.945 -0.073 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.273 -3.400 -0.227 1.00 0.00 H new ATOM 543 N TYR B 16 1.401 -5.075 -4.752 1.00 0.00 N ATOM 544 CA TYR B 16 1.554 -6.349 -5.500 1.00 0.00 C ATOM 545 C TYR B 16 2.915 -6.973 -5.183 1.00 0.00 C ATOM 546 O TYR B 16 3.031 -8.164 -4.971 1.00 0.00 O ATOM 547 CB TYR B 16 1.466 -6.036 -6.996 1.00 0.00 C ATOM 548 CG TYR B 16 0.580 -7.044 -7.683 1.00 0.00 C ATOM 549 CD1 TYR B 16 0.865 -8.411 -7.584 1.00 0.00 C ATOM 550 CD2 TYR B 16 -0.529 -6.608 -8.419 1.00 0.00 C ATOM 551 CE1 TYR B 16 0.039 -9.346 -8.221 1.00 0.00 C ATOM 552 CE2 TYR B 16 -1.355 -7.544 -9.058 1.00 0.00 C ATOM 553 CZ TYR B 16 -1.071 -8.911 -8.959 1.00 0.00 C ATOM 554 OH TYR B 16 -1.885 -9.832 -9.586 1.00 0.00 O ATOM 0 H TYR B 16 0.976 -4.318 -5.288 1.00 0.00 H new ATOM 0 HA TYR B 16 0.771 -7.052 -5.214 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.070 -5.031 -7.143 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.462 -6.054 -7.439 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.721 -8.745 -7.017 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.748 -5.553 -8.494 1.00 0.00 H new ATOM 0 HE1 TYR B 16 0.257 -10.401 -8.144 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.210 -7.210 -9.627 1.00 0.00 H new ATOM 0 HH TYR B 16 -2.609 -9.365 -10.053 1.00 0.00 H new ATOM 564 N LEU B 17 3.950 -6.177 -5.155 1.00 0.00 N ATOM 565 CA LEU B 17 5.305 -6.721 -4.859 1.00 0.00 C ATOM 566 C LEU B 17 5.460 -6.934 -3.351 1.00 0.00 C ATOM 567 O LEU B 17 6.104 -7.866 -2.910 1.00 0.00 O ATOM 568 CB LEU B 17 6.367 -5.730 -5.344 1.00 0.00 C ATOM 569 CG LEU B 17 7.566 -6.496 -5.902 1.00 0.00 C ATOM 570 CD1 LEU B 17 7.741 -6.166 -7.385 1.00 0.00 C ATOM 571 CD2 LEU B 17 8.829 -6.086 -5.139 1.00 0.00 C ATOM 0 H LEU B 17 3.915 -5.172 -5.325 1.00 0.00 H new ATOM 0 HA LEU B 17 5.430 -7.675 -5.372 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.948 -5.080 -6.112 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.683 -5.089 -4.521 1.00 0.00 H new ATOM 0 HG LEU B 17 7.398 -7.567 -5.786 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.596 -6.713 -7.781 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.842 -6.454 -7.930 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.909 -5.095 -7.502 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.686 -6.631 -5.535 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.994 -5.015 -5.257 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.707 -6.320 -4.081 1.00 0.00 H new ATOM 583 N VAL B 18 4.881 -6.076 -2.558 1.00 0.00 N ATOM 584 CA VAL B 18 5.001 -6.229 -1.081 1.00 0.00 C ATOM 585 C VAL B 18 4.514 -7.625 -0.674 1.00 0.00 C ATOM 586 O VAL B 18 5.132 -8.305 0.120 1.00 0.00 O ATOM 587 CB VAL B 18 4.169 -5.132 -0.389 1.00 0.00 C ATOM 588 CG1 VAL B 18 2.791 -5.662 0.037 1.00 0.00 C ATOM 589 CG2 VAL B 18 4.920 -4.635 0.849 1.00 0.00 C ATOM 0 H VAL B 18 4.330 -5.276 -2.869 1.00 0.00 H new ATOM 0 HA VAL B 18 6.041 -6.123 -0.774 1.00 0.00 H new ATOM 0 HB VAL B 18 4.020 -4.317 -1.098 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.228 -4.864 0.522 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.246 -6.007 -0.842 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.919 -6.491 0.733 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.335 -3.859 1.342 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.075 -5.465 1.538 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.885 -4.227 0.550 1.00 0.00 H new ATOM 599 N CYS B 19 3.404 -8.048 -1.210 1.00 0.00 N ATOM 600 CA CYS B 19 2.866 -9.391 -0.856 1.00 0.00 C ATOM 601 C CYS B 19 3.328 -10.424 -1.886 1.00 0.00 C ATOM 602 O CYS B 19 4.075 -11.332 -1.578 1.00 0.00 O ATOM 603 CB CYS B 19 1.340 -9.333 -0.842 1.00 0.00 C ATOM 604 SG CYS B 19 0.805 -8.287 0.528 1.00 0.00 S ATOM 0 H CYS B 19 2.844 -7.520 -1.880 1.00 0.00 H new ATOM 0 HA CYS B 19 3.233 -9.680 0.129 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.970 -8.935 -1.787 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.926 -10.336 -0.734 1.00 0.00 H new ATOM 619 N GLU B 21 2.889 -13.447 -3.148 1.00 0.00 N ATOM 620 CA GLU B 21 2.131 -14.717 -2.968 1.00 0.00 C ATOM 621 C GLU B 21 1.027 -14.514 -1.925 1.00 0.00 C ATOM 622 O GLU B 21 -0.025 -15.117 -1.996 1.00 0.00 O ATOM 623 CB GLU B 21 3.085 -15.815 -2.491 1.00 0.00 C ATOM 624 CG GLU B 21 2.482 -17.186 -2.797 1.00 0.00 C ATOM 625 CD GLU B 21 1.943 -17.808 -1.506 1.00 0.00 C ATOM 626 OE1 GLU B 21 2.696 -17.881 -0.549 1.00 0.00 O ATOM 627 OE2 GLU B 21 0.789 -18.201 -1.499 1.00 0.00 O ATOM 0 HA GLU B 21 1.683 -15.009 -3.918 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.051 -15.712 -2.986 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.264 -15.716 -1.420 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.679 -17.087 -3.528 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.237 -17.836 -3.239 1.00 0.00 H new ATOM 634 N ARG B 22 1.258 -13.668 -0.958 1.00 0.00 N ATOM 635 CA ARG B 22 0.221 -13.429 0.084 1.00 0.00 C ATOM 636 C ARG B 22 -1.077 -12.970 -0.585 1.00 0.00 C ATOM 637 O ARG B 22 -2.162 -13.238 -0.107 1.00 0.00 O ATOM 638 CB ARG B 22 0.708 -12.348 1.050 1.00 0.00 C ATOM 639 CG ARG B 22 1.460 -13.002 2.211 1.00 0.00 C ATOM 640 CD ARG B 22 0.456 -13.599 3.197 1.00 0.00 C ATOM 641 NE ARG B 22 1.167 -14.024 4.435 1.00 0.00 N ATOM 642 CZ ARG B 22 0.921 -15.193 4.962 1.00 0.00 C ATOM 643 NH1 ARG B 22 1.406 -16.272 4.411 1.00 0.00 N ATOM 644 NH2 ARG B 22 0.188 -15.282 6.039 1.00 0.00 N ATOM 0 H ARG B 22 2.119 -13.133 -0.845 1.00 0.00 H new ATOM 0 HA ARG B 22 0.039 -14.352 0.635 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.360 -11.647 0.529 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.139 -11.775 1.428 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.124 -13.781 1.836 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.086 -12.265 2.714 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.312 -12.864 3.440 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.050 -14.452 2.745 1.00 0.00 H new ATOM 0 HE ARG B 22 1.847 -13.401 4.871 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.977 -16.202 3.569 1.00 0.00 H new ATOM 0 HH12 ARG B 22 1.214 -17.185 4.823 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.192 -14.438 6.468 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -0.004 -16.195 6.451 1.00 0.00 H new ATOM 668 N PHE B 24 -2.015 -9.491 -1.687 1.00 0.00 N ATOM 669 CA PHE B 24 -2.499 -8.252 -1.017 1.00 0.00 C ATOM 670 C PHE B 24 -3.927 -7.952 -1.485 1.00 0.00 C ATOM 671 O PHE B 24 -4.482 -8.662 -2.299 1.00 0.00 O ATOM 672 CB PHE B 24 -1.577 -7.080 -1.388 1.00 0.00 C ATOM 673 CG PHE B 24 -1.930 -6.574 -2.769 1.00 0.00 C ATOM 674 CD1 PHE B 24 -2.953 -5.628 -2.923 1.00 0.00 C ATOM 675 CD2 PHE B 24 -1.251 -7.060 -3.891 1.00 0.00 C ATOM 676 CE1 PHE B 24 -3.292 -5.166 -4.200 1.00 0.00 C ATOM 677 CE2 PHE B 24 -1.591 -6.600 -5.170 1.00 0.00 C ATOM 678 CZ PHE B 24 -2.613 -5.654 -5.324 1.00 0.00 C ATOM 0 HA PHE B 24 -2.492 -8.389 0.064 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.681 -6.277 -0.658 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.536 -7.401 -1.363 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.479 -5.256 -2.057 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.464 -7.790 -3.771 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.077 -4.434 -4.319 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -1.066 -6.974 -6.036 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.877 -5.301 -6.310 1.00 0.00 H new ATOM 688 N PHE B 25 -4.519 -6.901 -0.990 1.00 0.00 N ATOM 689 CA PHE B 25 -5.899 -6.558 -1.425 1.00 0.00 C ATOM 690 C PHE B 25 -6.100 -5.044 -1.335 1.00 0.00 C ATOM 691 O PHE B 25 -6.091 -4.467 -0.266 1.00 0.00 O ATOM 692 CB PHE B 25 -6.908 -7.270 -0.524 1.00 0.00 C ATOM 693 CG PHE B 25 -6.923 -6.625 0.840 1.00 0.00 C ATOM 694 CD1 PHE B 25 -5.755 -6.590 1.614 1.00 0.00 C ATOM 695 CD2 PHE B 25 -8.107 -6.062 1.334 1.00 0.00 C ATOM 696 CE1 PHE B 25 -5.772 -5.992 2.880 1.00 0.00 C ATOM 697 CE2 PHE B 25 -8.124 -5.465 2.600 1.00 0.00 C ATOM 698 CZ PHE B 25 -6.957 -5.429 3.375 1.00 0.00 C ATOM 0 H PHE B 25 -4.107 -6.267 -0.305 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.049 -6.879 -2.456 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.902 -7.224 -0.969 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.648 -8.325 -0.434 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -4.842 -7.024 1.234 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.007 -6.089 0.738 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -4.872 -5.964 3.476 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.037 -5.032 2.980 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.970 -4.968 4.352 1.00 0.00 H new ATOM 708 N TYR B 26 -6.275 -4.393 -2.453 1.00 0.00 N ATOM 709 CA TYR B 26 -6.472 -2.918 -2.428 1.00 0.00 C ATOM 710 C TYR B 26 -7.955 -2.602 -2.225 1.00 0.00 C ATOM 711 O TYR B 26 -8.794 -2.974 -3.021 1.00 0.00 O ATOM 712 CB TYR B 26 -6.001 -2.308 -3.748 1.00 0.00 C ATOM 713 CG TYR B 26 -5.690 -0.849 -3.528 1.00 0.00 C ATOM 714 CD1 TYR B 26 -4.825 -0.471 -2.492 1.00 0.00 C ATOM 715 CD2 TYR B 26 -6.269 0.126 -4.347 1.00 0.00 C ATOM 716 CE1 TYR B 26 -4.538 0.883 -2.278 1.00 0.00 C ATOM 717 CE2 TYR B 26 -5.983 1.481 -4.133 1.00 0.00 C ATOM 718 CZ TYR B 26 -5.117 1.859 -3.097 1.00 0.00 C ATOM 719 OH TYR B 26 -4.837 3.195 -2.886 1.00 0.00 O ATOM 0 H TYR B 26 -6.290 -4.819 -3.380 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.892 -2.495 -1.608 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.116 -2.831 -4.111 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.772 -2.418 -4.511 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.380 -1.224 -1.859 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.937 -0.166 -5.144 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.870 1.174 -1.481 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.429 2.234 -4.766 1.00 0.00 H new ATOM 0 HH TYR B 26 -4.026 3.277 -2.342 1.00 0.00 H new