USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 250 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= 0.735 K(o=2.2,f=0.81) USER MOD Set 1.2: A 15 GLN : amide:sc= 1.5 K(o=2.2,f=-0.039) USER MOD Single : A 8 THR OG1 : rot 23:sc= 0.493 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0485 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot -100:sc= -0.0057 USER MOD Single : B 105 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 109 SER OG : rot 180:sc= 0 USER MOD Single : B 110 HIS : no HE2:sc= 0.372 K(o=0.37,f=-1.7) USER MOD Single : B 116 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 14.588 21.632 7.794 1.00 0.00 N ATOM 11 CA ILE A 2 15.327 20.698 6.913 1.00 0.00 C ATOM 12 C ILE A 2 16.493 21.404 6.199 1.00 0.00 C ATOM 13 O ILE A 2 17.608 20.883 6.155 1.00 0.00 O ATOM 14 CB ILE A 2 14.363 20.059 5.877 1.00 0.00 C ATOM 15 CG1 ILE A 2 13.125 19.376 6.508 1.00 0.00 C ATOM 16 CG2 ILE A 2 15.101 19.069 4.959 1.00 0.00 C ATOM 17 CD1 ILE A 2 13.413 18.216 7.465 1.00 0.00 C ATOM 0 HA ILE A 2 15.748 19.910 7.537 1.00 0.00 H new ATOM 0 HB ILE A 2 13.990 20.894 5.284 1.00 0.00 H new ATOM 0 HG12 ILE A 2 12.553 20.132 7.046 1.00 0.00 H new ATOM 0 HG13 ILE A 2 12.489 19.008 5.703 1.00 0.00 H new ATOM 0 HG21 ILE A 2 14.397 18.640 4.246 1.00 0.00 H new ATOM 0 HG22 ILE A 2 15.890 19.592 4.419 1.00 0.00 H new ATOM 0 HG23 ILE A 2 15.539 18.272 5.560 1.00 0.00 H new ATOM 0 HD11 ILE A 2 12.473 17.816 7.845 1.00 0.00 H new ATOM 0 HD12 ILE A 2 13.953 17.432 6.934 1.00 0.00 H new ATOM 0 HD13 ILE A 2 14.018 18.573 8.298 1.00 0.00 H new ATOM 29 N VAL A 3 16.245 22.606 5.663 1.00 0.00 N ATOM 30 CA VAL A 3 17.207 23.336 4.821 1.00 0.00 C ATOM 31 C VAL A 3 18.372 23.895 5.634 1.00 0.00 C ATOM 32 O VAL A 3 19.523 23.717 5.251 1.00 0.00 O ATOM 33 CB VAL A 3 16.508 24.438 4.000 1.00 0.00 C ATOM 34 CG1 VAL A 3 17.491 25.181 3.086 1.00 0.00 C ATOM 35 CG2 VAL A 3 15.415 23.844 3.100 1.00 0.00 C ATOM 0 H VAL A 3 15.366 23.104 5.801 1.00 0.00 H new ATOM 0 HA VAL A 3 17.629 22.617 4.118 1.00 0.00 H new ATOM 0 HB VAL A 3 16.080 25.129 4.727 1.00 0.00 H new ATOM 0 HG11 VAL A 3 16.957 25.949 2.526 1.00 0.00 H new ATOM 0 HG12 VAL A 3 18.269 25.648 3.691 1.00 0.00 H new ATOM 0 HG13 VAL A 3 17.946 24.475 2.391 1.00 0.00 H new ATOM 0 HG21 VAL A 3 14.938 24.642 2.532 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.861 23.126 2.412 1.00 0.00 H new ATOM 0 HG23 VAL A 3 14.669 23.342 3.716 1.00 0.00 H new ATOM 45 N GLU A 4 18.119 24.534 6.774 1.00 0.00 N ATOM 46 CA GLU A 4 19.144 25.291 7.511 1.00 0.00 C ATOM 47 C GLU A 4 20.241 24.398 8.118 1.00 0.00 C ATOM 48 O GLU A 4 21.403 24.804 8.221 1.00 0.00 O ATOM 49 CB GLU A 4 18.489 26.152 8.606 1.00 0.00 C ATOM 50 CG GLU A 4 17.503 27.218 8.087 1.00 0.00 C ATOM 51 CD GLU A 4 16.135 26.673 7.620 1.00 0.00 C ATOM 52 OE1 GLU A 4 15.751 25.537 7.997 1.00 0.00 O ATOM 53 OE2 GLU A 4 15.429 27.391 6.874 1.00 0.00 O ATOM 0 H GLU A 4 17.201 24.545 7.218 1.00 0.00 H new ATOM 0 HA GLU A 4 19.637 25.935 6.783 1.00 0.00 H new ATOM 0 HB2 GLU A 4 17.961 25.495 9.298 1.00 0.00 H new ATOM 0 HB3 GLU A 4 19.274 26.650 9.175 1.00 0.00 H new ATOM 0 HG2 GLU A 4 17.335 27.950 8.877 1.00 0.00 H new ATOM 0 HG3 GLU A 4 17.969 27.747 7.256 1.00 0.00 H new ATOM 60 N GLN A 5 19.899 23.155 8.468 1.00 0.00 N ATOM 61 CA GLN A 5 20.832 22.167 9.014 1.00 0.00 C ATOM 62 C GLN A 5 21.876 21.675 7.996 1.00 0.00 C ATOM 63 O GLN A 5 22.964 21.264 8.403 1.00 0.00 O ATOM 64 CB GLN A 5 20.024 20.971 9.523 1.00 0.00 C ATOM 65 CG GLN A 5 19.294 21.213 10.844 1.00 0.00 C ATOM 66 CD GLN A 5 20.245 21.399 12.028 1.00 0.00 C ATOM 67 OE1 GLN A 5 20.347 22.469 12.612 1.00 0.00 O ATOM 68 NE2 GLN A 5 20.980 20.381 12.431 1.00 0.00 N ATOM 0 H GLN A 5 18.947 22.801 8.378 1.00 0.00 H new ATOM 0 HA GLN A 5 21.388 22.654 9.815 1.00 0.00 H new ATOM 0 HB2 GLN A 5 19.292 20.694 8.764 1.00 0.00 H new ATOM 0 HB3 GLN A 5 20.695 20.121 9.644 1.00 0.00 H new ATOM 0 HG2 GLN A 5 18.665 22.098 10.748 1.00 0.00 H new ATOM 0 HG3 GLN A 5 18.632 20.371 11.046 1.00 0.00 H new ATOM 0 HE21 GLN A 5 20.909 19.481 11.956 1.00 0.00 H new ATOM 0 HE22 GLN A 5 21.620 20.494 13.217 1.00 0.00 H new ATOM 77 N CYS A 6 21.548 21.691 6.698 1.00 0.00 N ATOM 78 CA CYS A 6 22.401 21.160 5.621 1.00 0.00 C ATOM 79 C CYS A 6 22.848 22.206 4.578 1.00 0.00 C ATOM 80 O CYS A 6 23.841 21.978 3.891 1.00 0.00 O ATOM 81 CB CYS A 6 21.682 19.956 4.991 1.00 0.00 C ATOM 82 SG CYS A 6 22.607 18.834 3.892 1.00 0.00 S ATOM 0 H CYS A 6 20.668 22.079 6.358 1.00 0.00 H new ATOM 0 HA CYS A 6 23.345 20.842 6.063 1.00 0.00 H new ATOM 0 HB2 CYS A 6 21.276 19.355 5.805 1.00 0.00 H new ATOM 0 HB3 CYS A 6 20.834 20.341 4.426 1.00 0.00 H new ATOM 87 N CYS A 7 22.181 23.363 4.468 1.00 0.00 N ATOM 88 CA CYS A 7 22.519 24.432 3.518 1.00 0.00 C ATOM 89 C CYS A 7 23.367 25.548 4.153 1.00 0.00 C ATOM 90 O CYS A 7 24.434 25.891 3.638 1.00 0.00 O ATOM 91 CB CYS A 7 21.223 24.973 2.898 1.00 0.00 C ATOM 92 SG CYS A 7 21.461 26.264 1.650 1.00 0.00 S ATOM 0 H CYS A 7 21.374 23.587 5.050 1.00 0.00 H new ATOM 0 HA CYS A 7 23.147 24.012 2.732 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.680 24.144 2.444 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.593 25.369 3.695 1.00 0.00 H new ATOM 97 N THR A 8 22.923 26.103 5.288 1.00 0.00 N ATOM 98 CA THR A 8 23.643 27.159 6.038 1.00 0.00 C ATOM 99 C THR A 8 24.602 26.613 7.108 1.00 0.00 C ATOM 100 O THR A 8 25.373 27.369 7.701 1.00 0.00 O ATOM 101 CB THR A 8 22.670 28.186 6.642 1.00 0.00 C ATOM 102 OG1 THR A 8 21.572 27.566 7.276 1.00 0.00 O ATOM 103 CG2 THR A 8 22.085 29.095 5.563 1.00 0.00 C ATOM 0 H THR A 8 22.041 25.832 5.724 1.00 0.00 H new ATOM 0 HA THR A 8 24.268 27.665 5.302 1.00 0.00 H new ATOM 0 HB THR A 8 23.257 28.754 7.364 1.00 0.00 H new ATOM 0 HG1 THR A 8 21.813 26.649 7.524 1.00 0.00 H new ATOM 0 HG21 THR A 8 21.401 29.810 6.021 1.00 0.00 H new ATOM 0 HG22 THR A 8 22.891 29.633 5.064 1.00 0.00 H new ATOM 0 HG23 THR A 8 21.544 28.492 4.833 1.00 0.00 H new ATOM 111 N SER A 9 24.591 25.296 7.324 1.00 0.00 N ATOM 112 CA SER A 9 25.551 24.521 8.122 1.00 0.00 C ATOM 113 C SER A 9 25.877 23.192 7.418 1.00 0.00 C ATOM 114 O SER A 9 25.151 22.784 6.508 1.00 0.00 O ATOM 115 CB SER A 9 24.995 24.284 9.530 1.00 0.00 C ATOM 116 OG SER A 9 26.019 23.810 10.389 1.00 0.00 O ATOM 0 H SER A 9 23.866 24.702 6.922 1.00 0.00 H new ATOM 0 HA SER A 9 26.478 25.087 8.216 1.00 0.00 H new ATOM 0 HB2 SER A 9 24.579 25.211 9.925 1.00 0.00 H new ATOM 0 HB3 SER A 9 24.180 23.561 9.490 1.00 0.00 H new ATOM 0 HG SER A 9 25.652 23.664 11.286 1.00 0.00 H new ATOM 122 N ILE A 10 26.973 22.524 7.793 1.00 0.00 N ATOM 123 CA ILE A 10 27.410 21.260 7.167 1.00 0.00 C ATOM 124 C ILE A 10 26.603 20.044 7.648 1.00 0.00 C ATOM 125 O ILE A 10 26.032 20.042 8.744 1.00 0.00 O ATOM 126 CB ILE A 10 28.943 21.061 7.257 1.00 0.00 C ATOM 127 CG1 ILE A 10 29.547 21.064 8.679 1.00 0.00 C ATOM 128 CG2 ILE A 10 29.637 22.140 6.411 1.00 0.00 C ATOM 129 CD1 ILE A 10 29.378 19.744 9.445 1.00 0.00 C ATOM 0 H ILE A 10 27.588 22.842 8.542 1.00 0.00 H new ATOM 0 HA ILE A 10 27.184 21.345 6.104 1.00 0.00 H new ATOM 0 HB ILE A 10 29.121 20.054 6.880 1.00 0.00 H new ATOM 0 HG12 ILE A 10 30.610 21.295 8.608 1.00 0.00 H new ATOM 0 HG13 ILE A 10 29.084 21.866 9.255 1.00 0.00 H new ATOM 0 HG21 ILE A 10 30.717 22.008 6.468 1.00 0.00 H new ATOM 0 HG22 ILE A 10 29.315 22.052 5.373 1.00 0.00 H new ATOM 0 HG23 ILE A 10 29.371 23.127 6.791 1.00 0.00 H new ATOM 0 HD11 ILE A 10 29.831 19.836 10.432 1.00 0.00 H new ATOM 0 HD12 ILE A 10 28.317 19.519 9.552 1.00 0.00 H new ATOM 0 HD13 ILE A 10 29.866 18.939 8.895 1.00 0.00 H new ATOM 141 N CYS A 11 26.539 19.001 6.815 1.00 0.00 N ATOM 142 CA CYS A 11 25.693 17.817 7.006 1.00 0.00 C ATOM 143 C CYS A 11 26.401 16.501 6.631 1.00 0.00 C ATOM 144 O CYS A 11 27.440 16.478 5.971 1.00 0.00 O ATOM 145 CB CYS A 11 24.372 18.006 6.236 1.00 0.00 C ATOM 146 SG CYS A 11 24.519 18.747 4.587 1.00 0.00 S ATOM 0 H CYS A 11 27.093 18.955 5.960 1.00 0.00 H new ATOM 0 HA CYS A 11 25.475 17.725 8.070 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.890 17.034 6.135 1.00 0.00 H new ATOM 0 HB3 CYS A 11 23.709 18.630 6.836 1.00 0.00 H new ATOM 151 N SER A 12 25.808 15.385 7.057 1.00 0.00 N ATOM 152 CA SER A 12 26.288 14.009 6.862 1.00 0.00 C ATOM 153 C SER A 12 25.124 13.083 6.498 1.00 0.00 C ATOM 154 O SER A 12 23.956 13.453 6.647 1.00 0.00 O ATOM 155 CB SER A 12 26.997 13.553 8.142 1.00 0.00 C ATOM 156 OG SER A 12 27.529 12.245 8.000 1.00 0.00 O ATOM 0 H SER A 12 24.931 15.415 7.577 1.00 0.00 H new ATOM 0 HA SER A 12 26.996 13.971 6.034 1.00 0.00 H new ATOM 0 HB2 SER A 12 27.800 14.250 8.383 1.00 0.00 H new ATOM 0 HB3 SER A 12 26.295 13.574 8.976 1.00 0.00 H new ATOM 0 HG SER A 12 27.977 11.982 8.831 1.00 0.00 H new ATOM 162 N LEU A 13 25.417 11.852 6.072 1.00 0.00 N ATOM 163 CA LEU A 13 24.413 10.819 5.787 1.00 0.00 C ATOM 164 C LEU A 13 23.497 10.571 7.000 1.00 0.00 C ATOM 165 O LEU A 13 22.290 10.423 6.835 1.00 0.00 O ATOM 166 CB LEU A 13 25.116 9.512 5.360 1.00 0.00 C ATOM 167 CG LEU A 13 26.111 9.646 4.191 1.00 0.00 C ATOM 168 CD1 LEU A 13 26.663 8.268 3.826 1.00 0.00 C ATOM 169 CD2 LEU A 13 25.491 10.264 2.939 1.00 0.00 C ATOM 0 H LEU A 13 26.374 11.538 5.912 1.00 0.00 H new ATOM 0 HA LEU A 13 23.783 11.171 4.970 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.647 9.107 6.222 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.354 8.783 5.084 1.00 0.00 H new ATOM 0 HG LEU A 13 26.901 10.314 4.534 1.00 0.00 H new ATOM 0 HD11 LEU A 13 27.366 8.365 2.999 1.00 0.00 H new ATOM 0 HD12 LEU A 13 27.174 7.841 4.689 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.843 7.614 3.530 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.245 10.330 2.154 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.664 9.641 2.597 1.00 0.00 H new ATOM 0 HD23 LEU A 13 25.121 11.263 3.171 1.00 0.00 H new ATOM 181 N TYR A 14 24.033 10.637 8.224 1.00 0.00 N ATOM 182 CA TYR A 14 23.249 10.497 9.459 1.00 0.00 C ATOM 183 C TYR A 14 22.228 11.636 9.658 1.00 0.00 C ATOM 184 O TYR A 14 21.140 11.414 10.194 1.00 0.00 O ATOM 185 CB TYR A 14 24.229 10.416 10.638 1.00 0.00 C ATOM 186 CG TYR A 14 23.571 10.156 11.984 1.00 0.00 C ATOM 187 CD1 TYR A 14 23.164 8.850 12.325 1.00 0.00 C ATOM 188 CD2 TYR A 14 23.369 11.214 12.892 1.00 0.00 C ATOM 189 CE1 TYR A 14 22.551 8.600 13.567 1.00 0.00 C ATOM 190 CE2 TYR A 14 22.755 10.968 14.137 1.00 0.00 C ATOM 191 CZ TYR A 14 22.344 9.660 14.480 1.00 0.00 C ATOM 192 OH TYR A 14 21.756 9.411 15.683 1.00 0.00 O ATOM 0 H TYR A 14 25.028 10.790 8.388 1.00 0.00 H new ATOM 0 HA TYR A 14 22.654 9.586 9.393 1.00 0.00 H new ATOM 0 HB2 TYR A 14 24.951 9.624 10.441 1.00 0.00 H new ATOM 0 HB3 TYR A 14 24.788 11.350 10.695 1.00 0.00 H new ATOM 0 HD1 TYR A 14 23.323 8.038 11.631 1.00 0.00 H new ATOM 0 HD2 TYR A 14 23.685 12.214 12.634 1.00 0.00 H new ATOM 0 HE1 TYR A 14 22.239 7.598 13.823 1.00 0.00 H new ATOM 0 HE2 TYR A 14 22.598 11.781 14.830 1.00 0.00 H new ATOM 0 HH TYR A 14 21.688 10.245 16.193 1.00 0.00 H new ATOM 202 N GLN A 15 22.537 12.848 9.183 1.00 0.00 N ATOM 203 CA GLN A 15 21.661 14.019 9.255 1.00 0.00 C ATOM 204 C GLN A 15 20.658 14.028 8.092 1.00 0.00 C ATOM 205 O GLN A 15 19.498 14.389 8.292 1.00 0.00 O ATOM 206 CB GLN A 15 22.572 15.259 9.307 1.00 0.00 C ATOM 207 CG GLN A 15 21.871 16.609 9.127 1.00 0.00 C ATOM 208 CD GLN A 15 20.916 16.978 10.266 1.00 0.00 C ATOM 209 OE1 GLN A 15 21.226 17.767 11.147 1.00 0.00 O ATOM 210 NE2 GLN A 15 19.716 16.442 10.292 1.00 0.00 N ATOM 0 H GLN A 15 23.427 13.045 8.726 1.00 0.00 H new ATOM 0 HA GLN A 15 21.039 14.006 10.150 1.00 0.00 H new ATOM 0 HB2 GLN A 15 23.091 15.265 10.266 1.00 0.00 H new ATOM 0 HB3 GLN A 15 23.333 15.160 8.533 1.00 0.00 H new ATOM 0 HG2 GLN A 15 22.627 17.389 9.035 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.313 16.594 8.191 1.00 0.00 H new ATOM 0 HE21 GLN A 15 19.437 15.781 9.567 1.00 0.00 H new ATOM 0 HE22 GLN A 15 19.064 16.687 11.037 1.00 0.00 H new ATOM 219 N LEU A 16 21.059 13.563 6.903 1.00 0.00 N ATOM 220 CA LEU A 16 20.151 13.335 5.770 1.00 0.00 C ATOM 221 C LEU A 16 19.113 12.246 6.096 1.00 0.00 C ATOM 222 O LEU A 16 17.946 12.376 5.727 1.00 0.00 O ATOM 223 CB LEU A 16 20.988 12.963 4.532 1.00 0.00 C ATOM 224 CG LEU A 16 21.788 14.136 3.933 1.00 0.00 C ATOM 225 CD1 LEU A 16 22.846 13.605 2.969 1.00 0.00 C ATOM 226 CD2 LEU A 16 20.900 15.108 3.150 1.00 0.00 C ATOM 0 H LEU A 16 22.031 13.332 6.697 1.00 0.00 H new ATOM 0 HA LEU A 16 19.591 14.247 5.565 1.00 0.00 H new ATOM 0 HB2 LEU A 16 21.681 12.166 4.802 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.324 12.562 3.766 1.00 0.00 H new ATOM 0 HG LEU A 16 22.240 14.664 4.773 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.408 14.440 2.549 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.526 12.943 3.504 1.00 0.00 H new ATOM 0 HD13 LEU A 16 22.361 13.053 2.164 1.00 0.00 H new ATOM 0 HD21 LEU A 16 21.511 15.916 2.748 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.415 14.578 2.330 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.141 15.522 3.813 1.00 0.00 H new ATOM 238 N GLU A 17 19.493 11.209 6.854 1.00 0.00 N ATOM 239 CA GLU A 17 18.585 10.144 7.302 1.00 0.00 C ATOM 240 C GLU A 17 17.541 10.633 8.322 1.00 0.00 C ATOM 241 O GLU A 17 16.441 10.089 8.401 1.00 0.00 O ATOM 242 CB GLU A 17 19.402 8.968 7.868 1.00 0.00 C ATOM 243 CG GLU A 17 18.649 7.641 7.740 1.00 0.00 C ATOM 244 CD GLU A 17 19.450 6.486 8.379 1.00 0.00 C ATOM 245 OE1 GLU A 17 20.291 5.863 7.686 1.00 0.00 O ATOM 246 OE2 GLU A 17 19.237 6.190 9.578 1.00 0.00 O ATOM 0 H GLU A 17 20.452 11.084 7.178 1.00 0.00 H new ATOM 0 HA GLU A 17 18.021 9.810 6.432 1.00 0.00 H new ATOM 0 HB2 GLU A 17 20.353 8.899 7.341 1.00 0.00 H new ATOM 0 HB3 GLU A 17 19.632 9.156 8.917 1.00 0.00 H new ATOM 0 HG2 GLU A 17 17.675 7.723 8.223 1.00 0.00 H new ATOM 0 HG3 GLU A 17 18.466 7.423 6.688 1.00 0.00 H new ATOM 253 N ASN A 18 17.844 11.694 9.082 1.00 0.00 N ATOM 254 CA ASN A 18 16.906 12.301 10.034 1.00 0.00 C ATOM 255 C ASN A 18 15.716 13.004 9.338 1.00 0.00 C ATOM 256 O ASN A 18 14.644 13.126 9.931 1.00 0.00 O ATOM 257 CB ASN A 18 17.697 13.259 10.943 1.00 0.00 C ATOM 258 CG ASN A 18 16.855 13.848 12.059 1.00 0.00 C ATOM 259 OD1 ASN A 18 16.481 15.014 12.031 1.00 0.00 O ATOM 260 ND2 ASN A 18 16.545 13.080 13.082 1.00 0.00 N ATOM 0 H ASN A 18 18.752 12.157 9.053 1.00 0.00 H new ATOM 0 HA ASN A 18 16.451 11.515 10.636 1.00 0.00 H new ATOM 0 HB2 ASN A 18 18.542 12.725 11.376 1.00 0.00 H new ATOM 0 HB3 ASN A 18 18.107 14.068 10.339 1.00 0.00 H new ATOM 0 HD21 ASN A 18 15.993 13.456 13.853 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.857 12.109 13.104 1.00 0.00 H new ATOM 267 N TYR A 19 15.882 13.425 8.078 1.00 0.00 N ATOM 268 CA TYR A 19 14.818 14.028 7.261 1.00 0.00 C ATOM 269 C TYR A 19 13.833 12.997 6.675 1.00 0.00 C ATOM 270 O TYR A 19 12.720 13.366 6.301 1.00 0.00 O ATOM 271 CB TYR A 19 15.453 14.847 6.129 1.00 0.00 C ATOM 272 CG TYR A 19 16.550 15.822 6.518 1.00 0.00 C ATOM 273 CD1 TYR A 19 16.511 16.513 7.746 1.00 0.00 C ATOM 274 CD2 TYR A 19 17.619 16.045 5.625 1.00 0.00 C ATOM 275 CE1 TYR A 19 17.536 17.417 8.080 1.00 0.00 C ATOM 276 CE2 TYR A 19 18.653 16.940 5.962 1.00 0.00 C ATOM 277 CZ TYR A 19 18.612 17.624 7.191 1.00 0.00 C ATOM 278 OH TYR A 19 19.628 18.456 7.522 1.00 0.00 O ATOM 0 H TYR A 19 16.774 13.356 7.588 1.00 0.00 H new ATOM 0 HA TYR A 19 14.233 14.668 7.921 1.00 0.00 H new ATOM 0 HB2 TYR A 19 15.861 14.152 5.395 1.00 0.00 H new ATOM 0 HB3 TYR A 19 14.662 15.408 5.631 1.00 0.00 H new ATOM 0 HD1 TYR A 19 15.693 16.348 8.432 1.00 0.00 H new ATOM 0 HD2 TYR A 19 17.645 15.527 4.678 1.00 0.00 H new ATOM 0 HE1 TYR A 19 17.499 17.953 9.017 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.474 17.101 5.280 1.00 0.00 H new ATOM 0 HH TYR A 19 19.498 19.322 7.082 1.00 0.00 H new ATOM 288 N CYS A 20 14.214 11.721 6.592 1.00 0.00 N ATOM 289 CA CYS A 20 13.355 10.613 6.159 1.00 0.00 C ATOM 290 C CYS A 20 12.164 10.375 7.105 1.00 0.00 C ATOM 291 O CYS A 20 12.205 10.725 8.287 1.00 0.00 O ATOM 292 CB CYS A 20 14.200 9.338 6.062 1.00 0.00 C ATOM 293 SG CYS A 20 15.670 9.506 5.025 1.00 0.00 S ATOM 0 H CYS A 20 15.158 11.419 6.831 1.00 0.00 H new ATOM 0 HA CYS A 20 12.938 10.879 5.188 1.00 0.00 H new ATOM 0 HB2 CYS A 20 14.508 9.041 7.065 1.00 0.00 H new ATOM 0 HB3 CYS A 20 13.580 8.533 5.668 1.00 0.00 H new ATOM 390 N HIS B 105 28.066 21.102 2.472 1.00 0.00 N ATOM 391 CA HIS B 105 26.698 21.621 2.567 1.00 0.00 C ATOM 392 C HIS B 105 25.933 21.416 1.241 1.00 0.00 C ATOM 393 O HIS B 105 26.523 21.481 0.162 1.00 0.00 O ATOM 394 CB HIS B 105 26.739 23.088 3.026 1.00 0.00 C ATOM 395 CG HIS B 105 27.742 23.961 2.303 1.00 0.00 C ATOM 396 ND1 HIS B 105 28.895 24.490 2.844 1.00 0.00 N ATOM 397 CD2 HIS B 105 27.692 24.368 0.996 1.00 0.00 C ATOM 398 CE1 HIS B 105 29.523 25.196 1.889 1.00 0.00 C ATOM 399 NE2 HIS B 105 28.824 25.152 0.738 1.00 0.00 N ATOM 0 HA HIS B 105 26.141 21.060 3.317 1.00 0.00 H new ATOM 0 HB2 HIS B 105 25.746 23.520 2.898 1.00 0.00 H new ATOM 0 HB3 HIS B 105 26.962 23.112 4.093 1.00 0.00 H new ATOM 0 HD2 HIS B 105 26.914 24.126 0.287 1.00 0.00 H new ATOM 0 HE1 HIS B 105 30.455 25.724 2.025 1.00 0.00 H new ATOM 0 HE2 HIS B 105 29.070 25.600 -0.145 1.00 0.00 H new ATOM 407 N LEU B 106 24.623 21.162 1.331 1.00 0.00 N ATOM 408 CA LEU B 106 23.693 20.915 0.220 1.00 0.00 C ATOM 409 C LEU B 106 22.427 21.768 0.394 1.00 0.00 C ATOM 410 O LEU B 106 21.947 21.938 1.513 1.00 0.00 O ATOM 411 CB LEU B 106 23.292 19.426 0.164 1.00 0.00 C ATOM 412 CG LEU B 106 24.441 18.408 0.075 1.00 0.00 C ATOM 413 CD1 LEU B 106 23.860 16.996 0.138 1.00 0.00 C ATOM 414 CD2 LEU B 106 25.233 18.527 -1.230 1.00 0.00 C ATOM 0 H LEU B 106 24.154 21.121 2.236 1.00 0.00 H new ATOM 0 HA LEU B 106 24.196 21.185 -0.709 1.00 0.00 H new ATOM 0 HB2 LEU B 106 22.702 19.198 1.052 1.00 0.00 H new ATOM 0 HB3 LEU B 106 22.640 19.281 -0.697 1.00 0.00 H new ATOM 0 HG LEU B 106 25.115 18.612 0.907 1.00 0.00 H new ATOM 0 HD11 LEU B 106 24.668 16.267 0.076 1.00 0.00 H new ATOM 0 HD12 LEU B 106 23.325 16.865 1.078 1.00 0.00 H new ATOM 0 HD13 LEU B 106 23.173 16.848 -0.695 1.00 0.00 H new ATOM 0 HD21 LEU B 106 26.032 17.785 -1.240 1.00 0.00 H new ATOM 0 HD22 LEU B 106 24.568 18.355 -2.076 1.00 0.00 H new ATOM 0 HD23 LEU B 106 25.664 19.525 -1.304 1.00 0.00 H new ATOM 426 N CYS B 107 21.853 22.268 -0.702 1.00 0.00 N ATOM 427 CA CYS B 107 20.670 23.134 -0.673 1.00 0.00 C ATOM 428 C CYS B 107 19.638 22.739 -1.743 1.00 0.00 C ATOM 429 O CYS B 107 19.983 22.120 -2.755 1.00 0.00 O ATOM 430 CB CYS B 107 21.117 24.594 -0.837 1.00 0.00 C ATOM 431 SG CYS B 107 20.166 25.787 0.146 1.00 0.00 S ATOM 0 H CYS B 107 22.198 22.082 -1.644 1.00 0.00 H new ATOM 0 HA CYS B 107 20.171 23.013 0.288 1.00 0.00 H new ATOM 0 HB2 CYS B 107 22.169 24.672 -0.562 1.00 0.00 H new ATOM 0 HB3 CYS B 107 21.042 24.868 -1.889 1.00 0.00 H new ATOM 436 N GLY B 108 18.371 23.107 -1.528 1.00 0.00 N ATOM 437 CA GLY B 108 17.275 22.930 -2.490 1.00 0.00 C ATOM 438 C GLY B 108 17.138 21.500 -3.026 1.00 0.00 C ATOM 439 O GLY B 108 17.172 20.525 -2.269 1.00 0.00 O ATOM 0 H GLY B 108 18.070 23.547 -0.659 1.00 0.00 H new ATOM 0 HA2 GLY B 108 16.338 23.220 -2.014 1.00 0.00 H new ATOM 0 HA3 GLY B 108 17.429 23.608 -3.329 1.00 0.00 H new ATOM 443 N SER B 109 17.028 21.369 -4.348 1.00 0.00 N ATOM 444 CA SER B 109 16.888 20.084 -5.051 1.00 0.00 C ATOM 445 C SER B 109 18.013 19.089 -4.748 1.00 0.00 C ATOM 446 O SER B 109 17.759 17.886 -4.704 1.00 0.00 O ATOM 447 CB SER B 109 16.845 20.313 -6.566 1.00 0.00 C ATOM 448 OG SER B 109 15.828 21.251 -6.901 1.00 0.00 O ATOM 0 H SER B 109 17.033 22.170 -4.979 1.00 0.00 H new ATOM 0 HA SER B 109 15.957 19.650 -4.687 1.00 0.00 H new ATOM 0 HB2 SER B 109 17.812 20.678 -6.912 1.00 0.00 H new ATOM 0 HB3 SER B 109 16.659 19.368 -7.077 1.00 0.00 H new ATOM 0 HG SER B 109 15.815 21.387 -7.871 1.00 0.00 H new ATOM 454 N HIS B 110 19.244 19.550 -4.496 1.00 0.00 N ATOM 455 CA HIS B 110 20.369 18.670 -4.175 1.00 0.00 C ATOM 456 C HIS B 110 20.284 18.086 -2.754 1.00 0.00 C ATOM 457 O HIS B 110 20.675 16.938 -2.538 1.00 0.00 O ATOM 458 CB HIS B 110 21.678 19.451 -4.366 1.00 0.00 C ATOM 459 CG HIS B 110 22.873 18.568 -4.624 1.00 0.00 C ATOM 460 ND1 HIS B 110 23.118 17.315 -4.105 1.00 0.00 N ATOM 461 CD2 HIS B 110 23.896 18.857 -5.482 1.00 0.00 C ATOM 462 CE1 HIS B 110 24.276 16.868 -4.624 1.00 0.00 C ATOM 463 NE2 HIS B 110 24.790 17.774 -5.478 1.00 0.00 N ATOM 0 H HIS B 110 19.486 20.541 -4.509 1.00 0.00 H new ATOM 0 HA HIS B 110 20.336 17.817 -4.853 1.00 0.00 H new ATOM 0 HB2 HIS B 110 21.561 20.143 -5.200 1.00 0.00 H new ATOM 0 HB3 HIS B 110 21.866 20.053 -3.477 1.00 0.00 H new ATOM 0 HD1 HIS B 110 22.525 16.814 -3.443 1.00 0.00 H new ATOM 0 HD2 HIS B 110 23.999 19.762 -6.063 1.00 0.00 H new ATOM 0 HE1 HIS B 110 24.730 15.917 -4.389 1.00 0.00 H new ATOM 471 N LEU B 111 19.733 18.848 -1.800 1.00 0.00 N ATOM 472 CA LEU B 111 19.418 18.375 -0.445 1.00 0.00 C ATOM 473 C LEU B 111 18.291 17.328 -0.513 1.00 0.00 C ATOM 474 O LEU B 111 18.425 16.233 0.035 1.00 0.00 O ATOM 475 CB LEU B 111 19.047 19.607 0.408 1.00 0.00 C ATOM 476 CG LEU B 111 19.105 19.446 1.943 1.00 0.00 C ATOM 477 CD1 LEU B 111 18.738 20.784 2.586 1.00 0.00 C ATOM 478 CD2 LEU B 111 18.149 18.398 2.509 1.00 0.00 C ATOM 0 H LEU B 111 19.489 19.827 -1.950 1.00 0.00 H new ATOM 0 HA LEU B 111 20.270 17.880 0.020 1.00 0.00 H new ATOM 0 HB2 LEU B 111 19.712 20.424 0.129 1.00 0.00 H new ATOM 0 HB3 LEU B 111 18.036 19.913 0.138 1.00 0.00 H new ATOM 0 HG LEU B 111 20.119 19.117 2.171 1.00 0.00 H new ATOM 0 HD11 LEU B 111 18.774 20.688 3.671 1.00 0.00 H new ATOM 0 HD12 LEU B 111 19.446 21.548 2.266 1.00 0.00 H new ATOM 0 HD13 LEU B 111 17.732 21.071 2.280 1.00 0.00 H new ATOM 0 HD21 LEU B 111 18.258 18.353 3.593 1.00 0.00 H new ATOM 0 HD22 LEU B 111 17.123 18.668 2.258 1.00 0.00 H new ATOM 0 HD23 LEU B 111 18.382 17.423 2.080 1.00 0.00 H new ATOM 490 N VAL B 112 17.225 17.625 -1.267 1.00 0.00 N ATOM 491 CA VAL B 112 16.086 16.713 -1.490 1.00 0.00 C ATOM 492 C VAL B 112 16.534 15.406 -2.154 1.00 0.00 C ATOM 493 O VAL B 112 16.193 14.328 -1.673 1.00 0.00 O ATOM 494 CB VAL B 112 14.995 17.429 -2.315 1.00 0.00 C ATOM 495 CG1 VAL B 112 13.876 16.496 -2.795 1.00 0.00 C ATOM 496 CG2 VAL B 112 14.348 18.541 -1.481 1.00 0.00 C ATOM 0 H VAL B 112 17.124 18.518 -1.749 1.00 0.00 H new ATOM 0 HA VAL B 112 15.663 16.442 -0.523 1.00 0.00 H new ATOM 0 HB VAL B 112 15.505 17.826 -3.193 1.00 0.00 H new ATOM 0 HG11 VAL B 112 13.146 17.068 -3.367 1.00 0.00 H new ATOM 0 HG12 VAL B 112 14.300 15.714 -3.425 1.00 0.00 H new ATOM 0 HG13 VAL B 112 13.386 16.042 -1.934 1.00 0.00 H new ATOM 0 HG21 VAL B 112 13.580 19.039 -2.072 1.00 0.00 H new ATOM 0 HG22 VAL B 112 13.895 18.110 -0.588 1.00 0.00 H new ATOM 0 HG23 VAL B 112 15.108 19.266 -1.189 1.00 0.00 H new ATOM 506 N GLU B 113 17.339 15.470 -3.216 1.00 0.00 N ATOM 507 CA GLU B 113 17.864 14.282 -3.901 1.00 0.00 C ATOM 508 C GLU B 113 18.779 13.448 -2.988 1.00 0.00 C ATOM 509 O GLU B 113 18.601 12.233 -2.887 1.00 0.00 O ATOM 510 CB GLU B 113 18.580 14.717 -5.191 1.00 0.00 C ATOM 511 CG GLU B 113 19.073 13.524 -6.020 1.00 0.00 C ATOM 512 CD GLU B 113 19.662 13.987 -7.368 1.00 0.00 C ATOM 513 OE1 GLU B 113 20.877 14.293 -7.430 1.00 0.00 O ATOM 514 OE2 GLU B 113 18.913 14.038 -8.375 1.00 0.00 O ATOM 0 H GLU B 113 17.648 16.350 -3.629 1.00 0.00 H new ATOM 0 HA GLU B 113 17.031 13.630 -4.163 1.00 0.00 H new ATOM 0 HB2 GLU B 113 17.901 15.319 -5.795 1.00 0.00 H new ATOM 0 HB3 GLU B 113 19.428 15.353 -4.936 1.00 0.00 H new ATOM 0 HG2 GLU B 113 19.830 12.976 -5.459 1.00 0.00 H new ATOM 0 HG3 GLU B 113 18.247 12.836 -6.198 1.00 0.00 H new ATOM 521 N ALA B 114 19.707 14.087 -2.268 1.00 0.00 N ATOM 522 CA ALA B 114 20.602 13.391 -1.346 1.00 0.00 C ATOM 523 C ALA B 114 19.853 12.710 -0.190 1.00 0.00 C ATOM 524 O ALA B 114 20.178 11.575 0.160 1.00 0.00 O ATOM 525 CB ALA B 114 21.623 14.387 -0.806 1.00 0.00 C ATOM 0 H ALA B 114 19.856 15.095 -2.309 1.00 0.00 H new ATOM 0 HA ALA B 114 21.102 12.595 -1.898 1.00 0.00 H new ATOM 0 HB1 ALA B 114 22.297 13.879 -0.116 1.00 0.00 H new ATOM 0 HB2 ALA B 114 22.197 14.804 -1.633 1.00 0.00 H new ATOM 0 HB3 ALA B 114 21.105 15.191 -0.282 1.00 0.00 H new ATOM 531 N LEU B 115 18.824 13.361 0.378 1.00 0.00 N ATOM 532 CA LEU B 115 18.039 12.759 1.454 1.00 0.00 C ATOM 533 C LEU B 115 17.212 11.586 0.920 1.00 0.00 C ATOM 534 O LEU B 115 17.247 10.520 1.525 1.00 0.00 O ATOM 535 CB LEU B 115 17.292 13.829 2.283 1.00 0.00 C ATOM 536 CG LEU B 115 15.850 14.198 1.879 1.00 0.00 C ATOM 537 CD1 LEU B 115 14.813 13.240 2.469 1.00 0.00 C ATOM 538 CD2 LEU B 115 15.526 15.611 2.370 1.00 0.00 C ATOM 0 H LEU B 115 18.523 14.297 0.108 1.00 0.00 H new ATOM 0 HA LEU B 115 18.695 12.303 2.195 1.00 0.00 H new ATOM 0 HB2 LEU B 115 17.270 13.490 3.319 1.00 0.00 H new ATOM 0 HB3 LEU B 115 17.887 14.742 2.259 1.00 0.00 H new ATOM 0 HG LEU B 115 15.799 14.133 0.792 1.00 0.00 H new ATOM 0 HD11 LEU B 115 13.815 13.545 2.154 1.00 0.00 H new ATOM 0 HD12 LEU B 115 15.011 12.228 2.117 1.00 0.00 H new ATOM 0 HD13 LEU B 115 14.873 13.264 3.557 1.00 0.00 H new ATOM 0 HD21 LEU B 115 14.507 15.871 2.084 1.00 0.00 H new ATOM 0 HD22 LEU B 115 15.619 15.649 3.455 1.00 0.00 H new ATOM 0 HD23 LEU B 115 16.221 16.321 1.921 1.00 0.00 H new ATOM 550 N TYR B 116 16.590 11.703 -0.263 1.00 0.00 N ATOM 551 CA TYR B 116 15.904 10.576 -0.916 1.00 0.00 C ATOM 552 C TYR B 116 16.834 9.369 -1.147 1.00 0.00 C ATOM 553 O TYR B 116 16.446 8.229 -0.871 1.00 0.00 O ATOM 554 CB TYR B 116 15.287 11.023 -2.257 1.00 0.00 C ATOM 555 CG TYR B 116 13.822 11.427 -2.205 1.00 0.00 C ATOM 556 CD1 TYR B 116 12.847 10.490 -1.808 1.00 0.00 C ATOM 557 CD2 TYR B 116 13.419 12.707 -2.630 1.00 0.00 C ATOM 558 CE1 TYR B 116 11.479 10.828 -1.838 1.00 0.00 C ATOM 559 CE2 TYR B 116 12.051 13.049 -2.662 1.00 0.00 C ATOM 560 CZ TYR B 116 11.075 12.108 -2.276 1.00 0.00 C ATOM 561 OH TYR B 116 9.753 12.431 -2.345 1.00 0.00 O ATOM 0 H TYR B 116 16.548 12.575 -0.791 1.00 0.00 H new ATOM 0 HA TYR B 116 15.114 10.255 -0.237 1.00 0.00 H new ATOM 0 HB2 TYR B 116 15.864 11.865 -2.639 1.00 0.00 H new ATOM 0 HB3 TYR B 116 15.396 10.210 -2.975 1.00 0.00 H new ATOM 0 HD1 TYR B 116 13.150 9.507 -1.479 1.00 0.00 H new ATOM 0 HD2 TYR B 116 14.161 13.431 -2.933 1.00 0.00 H new ATOM 0 HE1 TYR B 116 10.739 10.107 -1.525 1.00 0.00 H new ATOM 0 HE2 TYR B 116 11.750 14.035 -2.983 1.00 0.00 H new ATOM 0 HH TYR B 116 9.658 13.352 -2.666 1.00 0.00 H new ATOM 571 N LEU B 117 18.068 9.607 -1.608 1.00 0.00 N ATOM 572 CA LEU B 117 19.090 8.567 -1.792 1.00 0.00 C ATOM 573 C LEU B 117 19.513 7.907 -0.464 1.00 0.00 C ATOM 574 O LEU B 117 19.760 6.700 -0.438 1.00 0.00 O ATOM 575 CB LEU B 117 20.299 9.156 -2.547 1.00 0.00 C ATOM 576 CG LEU B 117 20.292 8.879 -4.064 1.00 0.00 C ATOM 577 CD1 LEU B 117 19.068 9.436 -4.799 1.00 0.00 C ATOM 578 CD2 LEU B 117 21.542 9.480 -4.710 1.00 0.00 C ATOM 0 H LEU B 117 18.390 10.539 -1.867 1.00 0.00 H new ATOM 0 HA LEU B 117 18.652 7.769 -2.391 1.00 0.00 H new ATOM 0 HB2 LEU B 117 20.324 10.234 -2.386 1.00 0.00 H new ATOM 0 HB3 LEU B 117 21.215 8.748 -2.119 1.00 0.00 H new ATOM 0 HG LEU B 117 20.266 7.793 -4.159 1.00 0.00 H new ATOM 0 HD11 LEU B 117 19.141 9.198 -5.860 1.00 0.00 H new ATOM 0 HD12 LEU B 117 18.163 8.989 -4.389 1.00 0.00 H new ATOM 0 HD13 LEU B 117 19.028 10.518 -4.672 1.00 0.00 H new ATOM 0 HD21 LEU B 117 21.530 9.280 -5.781 1.00 0.00 H new ATOM 0 HD22 LEU B 117 21.556 10.557 -4.542 1.00 0.00 H new ATOM 0 HD23 LEU B 117 22.432 9.032 -4.267 1.00 0.00 H new ATOM 590 N VAL B 118 19.543 8.657 0.645 1.00 0.00 N ATOM 591 CA VAL B 118 19.780 8.110 1.998 1.00 0.00 C ATOM 592 C VAL B 118 18.563 7.348 2.555 1.00 0.00 C ATOM 593 O VAL B 118 18.743 6.314 3.203 1.00 0.00 O ATOM 594 CB VAL B 118 20.276 9.222 2.949 1.00 0.00 C ATOM 595 CG1 VAL B 118 20.337 8.773 4.409 1.00 0.00 C ATOM 596 CG2 VAL B 118 21.693 9.656 2.555 1.00 0.00 C ATOM 0 H VAL B 118 19.403 9.667 0.635 1.00 0.00 H new ATOM 0 HA VAL B 118 20.570 7.363 1.920 1.00 0.00 H new ATOM 0 HB VAL B 118 19.558 10.037 2.857 1.00 0.00 H new ATOM 0 HG11 VAL B 118 20.692 9.597 5.028 1.00 0.00 H new ATOM 0 HG12 VAL B 118 19.342 8.473 4.739 1.00 0.00 H new ATOM 0 HG13 VAL B 118 21.020 7.928 4.502 1.00 0.00 H new ATOM 0 HG21 VAL B 118 22.034 10.440 3.231 1.00 0.00 H new ATOM 0 HG22 VAL B 118 22.367 8.802 2.621 1.00 0.00 H new ATOM 0 HG23 VAL B 118 21.686 10.035 1.533 1.00 0.00 H new ATOM 606 N CYS B 119 17.327 7.789 2.281 1.00 0.00 N ATOM 607 CA CYS B 119 16.106 7.151 2.796 1.00 0.00 C ATOM 608 C CYS B 119 15.865 5.736 2.244 1.00 0.00 C ATOM 609 O CYS B 119 15.324 4.892 2.962 1.00 0.00 O ATOM 610 CB CYS B 119 14.874 8.020 2.497 1.00 0.00 C ATOM 611 SG CYS B 119 14.878 9.703 3.167 1.00 0.00 S ATOM 0 H CYS B 119 17.145 8.602 1.693 1.00 0.00 H new ATOM 0 HA CYS B 119 16.258 7.057 3.871 1.00 0.00 H new ATOM 0 HB2 CYS B 119 14.759 8.086 1.415 1.00 0.00 H new ATOM 0 HB3 CYS B 119 13.994 7.504 2.880 1.00 0.00 H new