USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 278 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= -0.257 X(o=-0.48,f=-0.62) USER MOD Set 1.2: A 19 TYR OH : rot 180:sc= -0.221 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00141 USER MOD Single : A 12 SER OG : rot 180:sc= -0.509! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -6.49! C(o=-6.5!,f=-7.3!) USER MOD Single : A 18 ASN : amide:sc= -0.07 K(o=-0.07,f=-1.7!) USER MOD Single : A 21 ASN : amide:sc= 0.908 K(o=0.91,f=-0.5) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.08) USER MOD Single : B 5 HIS : no HD1:sc= -0.53 K(o=-0.53,f=0.096) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 5 -4.268 2.661 1.693 1.00 0.00 N ATOM 40 CA GLN A 5 -3.558 1.999 2.828 1.00 0.00 C ATOM 41 C GLN A 5 -2.047 2.057 2.603 1.00 0.00 C ATOM 42 O GLN A 5 -1.289 2.407 3.485 1.00 0.00 O ATOM 43 CB GLN A 5 -4.006 0.539 2.940 1.00 0.00 C ATOM 44 CG GLN A 5 -4.228 0.183 4.412 1.00 0.00 C ATOM 45 CD GLN A 5 -5.589 -0.495 4.576 1.00 0.00 C ATOM 46 OE1 GLN A 5 -6.585 -0.013 4.071 1.00 0.00 O ATOM 47 NE2 GLN A 5 -5.676 -1.599 5.266 1.00 0.00 N ATOM 0 HA GLN A 5 -3.802 2.522 3.752 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.926 0.386 2.375 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.252 -0.118 2.506 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.436 -0.480 4.760 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.182 1.083 5.025 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.841 -2.003 5.689 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.579 -2.058 5.382 1.00 0.00 H new ATOM 56 N CYS A 6 -1.607 1.716 1.429 1.00 0.00 N ATOM 57 CA CYS A 6 -0.145 1.747 1.142 1.00 0.00 C ATOM 58 C CYS A 6 0.163 2.887 0.167 1.00 0.00 C ATOM 59 O CYS A 6 1.197 2.906 -0.471 1.00 0.00 O ATOM 60 CB CYS A 6 0.281 0.416 0.520 1.00 0.00 C ATOM 61 SG CYS A 6 1.000 -0.645 1.799 1.00 0.00 S ATOM 0 H CYS A 6 -2.195 1.416 0.652 1.00 0.00 H new ATOM 0 HA CYS A 6 0.402 1.907 2.071 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.578 -0.076 0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.007 0.589 -0.274 1.00 0.00 H new ATOM 66 N CYS A 7 -0.724 3.837 0.046 1.00 0.00 N ATOM 67 CA CYS A 7 -0.475 4.973 -0.887 1.00 0.00 C ATOM 68 C CYS A 7 -0.036 6.202 -0.089 1.00 0.00 C ATOM 69 O CYS A 7 1.088 6.652 -0.194 1.00 0.00 O ATOM 70 CB CYS A 7 -1.757 5.297 -1.654 1.00 0.00 C ATOM 71 SG CYS A 7 -1.336 6.170 -3.183 1.00 0.00 S ATOM 0 H CYS A 7 -1.609 3.876 0.552 1.00 0.00 H new ATOM 0 HA CYS A 7 0.309 4.696 -1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.299 4.379 -1.883 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.416 5.912 -1.041 1.00 0.00 H new ATOM 76 N THR A 8 -0.910 6.746 0.711 1.00 0.00 N ATOM 77 CA THR A 8 -0.537 7.942 1.516 1.00 0.00 C ATOM 78 C THR A 8 0.629 7.582 2.438 1.00 0.00 C ATOM 79 O THR A 8 1.592 8.313 2.553 1.00 0.00 O ATOM 80 CB THR A 8 -1.736 8.389 2.356 1.00 0.00 C ATOM 81 OG1 THR A 8 -1.420 9.608 3.016 1.00 0.00 O ATOM 82 CG2 THR A 8 -2.064 7.314 3.394 1.00 0.00 C ATOM 0 H THR A 8 -1.866 6.414 0.842 1.00 0.00 H new ATOM 0 HA THR A 8 -0.242 8.754 0.851 1.00 0.00 H new ATOM 0 HB THR A 8 -2.599 8.539 1.708 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.187 9.897 3.553 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.918 7.634 3.991 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.305 6.380 2.887 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.203 7.162 4.045 1.00 0.00 H new ATOM 90 N SER A 9 0.552 6.454 3.091 1.00 0.00 N ATOM 91 CA SER A 9 1.658 6.040 3.999 1.00 0.00 C ATOM 92 C SER A 9 2.720 5.291 3.191 1.00 0.00 C ATOM 93 O SER A 9 2.702 5.293 1.977 1.00 0.00 O ATOM 94 CB SER A 9 1.103 5.124 5.092 1.00 0.00 C ATOM 95 OG SER A 9 1.901 5.252 6.261 1.00 0.00 O ATOM 0 H SER A 9 -0.230 5.801 3.034 1.00 0.00 H new ATOM 0 HA SER A 9 2.105 6.921 4.459 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.069 5.388 5.313 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.102 4.089 4.750 1.00 0.00 H new ATOM 0 HG SER A 9 1.547 4.668 6.964 1.00 0.00 H new ATOM 101 N ILE A 10 3.646 4.649 3.850 1.00 0.00 N ATOM 102 CA ILE A 10 4.702 3.906 3.108 1.00 0.00 C ATOM 103 C ILE A 10 4.587 2.410 3.406 1.00 0.00 C ATOM 104 O ILE A 10 5.007 1.584 2.620 1.00 0.00 O ATOM 105 CB ILE A 10 6.081 4.403 3.543 1.00 0.00 C ATOM 106 CG1 ILE A 10 6.104 5.933 3.514 1.00 0.00 C ATOM 107 CG2 ILE A 10 7.142 3.857 2.586 1.00 0.00 C ATOM 108 CD1 ILE A 10 6.006 6.419 2.066 1.00 0.00 C ATOM 0 H ILE A 10 3.716 4.607 4.867 1.00 0.00 H new ATOM 0 HA ILE A 10 4.573 4.074 2.039 1.00 0.00 H new ATOM 0 HB ILE A 10 6.291 4.057 4.555 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.275 6.331 4.099 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.022 6.302 3.971 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.126 4.210 2.894 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.124 2.767 2.607 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.932 4.204 1.574 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.022 7.509 2.046 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.850 6.033 1.495 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.076 6.062 1.625 1.00 0.00 H new ATOM 120 N CYS A 11 4.025 2.065 4.537 1.00 0.00 N ATOM 121 CA CYS A 11 3.873 0.625 4.915 1.00 0.00 C ATOM 122 C CYS A 11 5.107 -0.172 4.485 1.00 0.00 C ATOM 123 O CYS A 11 6.145 0.381 4.181 1.00 0.00 O ATOM 124 CB CYS A 11 2.607 0.044 4.266 1.00 0.00 C ATOM 125 SG CYS A 11 2.579 0.407 2.493 1.00 0.00 S ATOM 0 H CYS A 11 3.661 2.727 5.223 1.00 0.00 H new ATOM 0 HA CYS A 11 3.778 0.553 5.998 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.573 -1.034 4.423 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.721 0.464 4.743 1.00 0.00 H new ATOM 130 N SER A 12 5.010 -1.472 4.474 1.00 0.00 N ATOM 131 CA SER A 12 6.183 -2.299 4.077 1.00 0.00 C ATOM 132 C SER A 12 5.713 -3.689 3.658 1.00 0.00 C ATOM 133 O SER A 12 4.533 -3.989 3.658 1.00 0.00 O ATOM 134 CB SER A 12 7.145 -2.431 5.255 1.00 0.00 C ATOM 135 OG SER A 12 8.023 -3.525 5.023 1.00 0.00 O ATOM 0 H SER A 12 4.171 -1.997 4.722 1.00 0.00 H new ATOM 0 HA SER A 12 6.692 -1.816 3.243 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.716 -1.511 5.378 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.588 -2.586 6.179 1.00 0.00 H new ATOM 0 HG SER A 12 8.643 -3.612 5.777 1.00 0.00 H new ATOM 141 N LEU A 13 6.632 -4.540 3.302 1.00 0.00 N ATOM 142 CA LEU A 13 6.255 -5.914 2.876 1.00 0.00 C ATOM 143 C LEU A 13 5.394 -6.567 3.950 1.00 0.00 C ATOM 144 O LEU A 13 4.666 -7.504 3.694 1.00 0.00 O ATOM 145 CB LEU A 13 7.519 -6.746 2.646 1.00 0.00 C ATOM 146 CG LEU A 13 7.347 -7.595 1.388 1.00 0.00 C ATOM 147 CD1 LEU A 13 7.345 -6.692 0.154 1.00 0.00 C ATOM 148 CD2 LEU A 13 8.501 -8.596 1.286 1.00 0.00 C ATOM 0 H LEU A 13 7.632 -4.342 3.288 1.00 0.00 H new ATOM 0 HA LEU A 13 5.687 -5.861 1.947 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.384 -6.091 2.541 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.707 -7.387 3.507 1.00 0.00 H new ATOM 0 HG LEU A 13 6.401 -8.134 1.443 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.222 -7.301 -0.742 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.522 -5.981 0.225 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.289 -6.150 0.098 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.379 -9.202 0.388 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.447 -8.057 1.234 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.500 -9.243 2.163 1.00 0.00 H new ATOM 160 N TYR A 14 5.463 -6.073 5.149 1.00 0.00 N ATOM 161 CA TYR A 14 4.637 -6.656 6.235 1.00 0.00 C ATOM 162 C TYR A 14 3.182 -6.291 5.994 1.00 0.00 C ATOM 163 O TYR A 14 2.332 -7.140 5.816 1.00 0.00 O ATOM 164 CB TYR A 14 5.084 -6.077 7.568 1.00 0.00 C ATOM 165 CG TYR A 14 6.179 -6.940 8.143 1.00 0.00 C ATOM 166 CD1 TYR A 14 7.328 -7.208 7.386 1.00 0.00 C ATOM 167 CD2 TYR A 14 6.050 -7.469 9.432 1.00 0.00 C ATOM 168 CE1 TYR A 14 8.348 -8.007 7.920 1.00 0.00 C ATOM 169 CE2 TYR A 14 7.070 -8.268 9.967 1.00 0.00 C ATOM 170 CZ TYR A 14 8.219 -8.536 9.211 1.00 0.00 C ATOM 171 OH TYR A 14 9.223 -9.322 9.739 1.00 0.00 O ATOM 0 H TYR A 14 6.056 -5.290 5.425 1.00 0.00 H new ATOM 0 HA TYR A 14 4.751 -7.740 6.250 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.442 -5.057 7.433 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.242 -6.030 8.258 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.427 -6.799 6.391 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.165 -7.262 10.015 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.233 -8.215 7.337 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.970 -8.677 10.962 1.00 0.00 H new ATOM 0 HH TYR A 14 8.975 -9.606 10.643 1.00 0.00 H new ATOM 181 N GLN A 15 2.896 -5.028 5.980 1.00 0.00 N ATOM 182 CA GLN A 15 1.499 -4.587 5.737 1.00 0.00 C ATOM 183 C GLN A 15 0.960 -5.342 4.527 1.00 0.00 C ATOM 184 O GLN A 15 -0.205 -5.677 4.452 1.00 0.00 O ATOM 185 CB GLN A 15 1.471 -3.081 5.472 1.00 0.00 C ATOM 186 CG GLN A 15 1.404 -2.333 6.805 1.00 0.00 C ATOM 187 CD GLN A 15 1.084 -0.860 6.549 1.00 0.00 C ATOM 188 OE1 GLN A 15 1.794 0.015 7.001 1.00 0.00 O ATOM 189 NE2 GLN A 15 0.035 -0.547 5.839 1.00 0.00 N ATOM 0 H GLN A 15 3.570 -4.276 6.127 1.00 0.00 H new ATOM 0 HA GLN A 15 0.881 -4.796 6.610 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.361 -2.781 4.918 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.610 -2.825 4.855 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.640 -2.776 7.444 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.353 -2.423 7.333 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.562 -1.282 5.459 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.188 0.433 5.664 1.00 0.00 H new ATOM 198 N LEU A 16 1.817 -5.635 3.590 1.00 0.00 N ATOM 199 CA LEU A 16 1.375 -6.397 2.391 1.00 0.00 C ATOM 200 C LEU A 16 1.155 -7.846 2.812 1.00 0.00 C ATOM 201 O LEU A 16 0.271 -8.524 2.326 1.00 0.00 O ATOM 202 CB LEU A 16 2.459 -6.337 1.312 1.00 0.00 C ATOM 203 CG LEU A 16 2.697 -4.884 0.904 1.00 0.00 C ATOM 204 CD1 LEU A 16 3.980 -4.790 0.075 1.00 0.00 C ATOM 205 CD2 LEU A 16 1.515 -4.391 0.069 1.00 0.00 C ATOM 0 H LEU A 16 2.804 -5.380 3.603 1.00 0.00 H new ATOM 0 HA LEU A 16 0.456 -5.971 1.989 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.384 -6.776 1.687 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.156 -6.924 0.445 1.00 0.00 H new ATOM 0 HG LEU A 16 2.796 -4.267 1.797 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.150 -3.753 -0.216 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.823 -5.143 0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.882 -5.406 -0.819 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.683 -3.354 -0.223 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.418 -5.008 -0.824 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.600 -4.458 0.658 1.00 0.00 H new ATOM 217 N GLU A 17 1.948 -8.314 3.737 1.00 0.00 N ATOM 218 CA GLU A 17 1.788 -9.709 4.223 1.00 0.00 C ATOM 219 C GLU A 17 0.616 -9.749 5.204 1.00 0.00 C ATOM 220 O GLU A 17 0.105 -10.799 5.539 1.00 0.00 O ATOM 221 CB GLU A 17 3.083 -10.147 4.921 1.00 0.00 C ATOM 222 CG GLU A 17 2.811 -11.349 5.825 1.00 0.00 C ATOM 223 CD GLU A 17 4.138 -11.991 6.236 1.00 0.00 C ATOM 224 OE1 GLU A 17 4.727 -12.668 5.409 1.00 0.00 O ATOM 225 OE2 GLU A 17 4.543 -11.795 7.370 1.00 0.00 O ATOM 0 H GLU A 17 2.702 -7.786 4.177 1.00 0.00 H new ATOM 0 HA GLU A 17 1.589 -10.386 3.393 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.837 -10.405 4.177 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.485 -9.323 5.510 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.258 -11.034 6.710 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.189 -12.076 5.303 1.00 0.00 H new ATOM 232 N ASN A 18 0.181 -8.604 5.658 1.00 0.00 N ATOM 233 CA ASN A 18 -0.964 -8.562 6.606 1.00 0.00 C ATOM 234 C ASN A 18 -2.273 -8.702 5.823 1.00 0.00 C ATOM 235 O ASN A 18 -3.347 -8.729 6.388 1.00 0.00 O ATOM 236 CB ASN A 18 -0.953 -7.226 7.349 1.00 0.00 C ATOM 237 CG ASN A 18 0.019 -7.305 8.529 1.00 0.00 C ATOM 238 OD1 ASN A 18 1.002 -6.592 8.570 1.00 0.00 O ATOM 239 ND2 ASN A 18 -0.214 -8.150 9.496 1.00 0.00 N ATOM 0 H ASN A 18 0.572 -7.695 5.411 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.880 -9.378 7.323 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.656 -6.424 6.673 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.955 -6.988 7.705 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.429 -8.212 10.285 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.039 -8.749 9.462 1.00 0.00 H new ATOM 246 N TYR A 19 -2.188 -8.792 4.521 1.00 0.00 N ATOM 247 CA TYR A 19 -3.422 -8.930 3.696 1.00 0.00 C ATOM 248 C TYR A 19 -3.675 -10.405 3.401 1.00 0.00 C ATOM 249 O TYR A 19 -4.770 -10.801 3.058 1.00 0.00 O ATOM 250 CB TYR A 19 -3.243 -8.191 2.370 1.00 0.00 C ATOM 251 CG TYR A 19 -3.443 -6.713 2.584 1.00 0.00 C ATOM 252 CD1 TYR A 19 -4.738 -6.186 2.651 1.00 0.00 C ATOM 253 CD2 TYR A 19 -2.332 -5.872 2.715 1.00 0.00 C ATOM 254 CE1 TYR A 19 -4.924 -4.812 2.851 1.00 0.00 C ATOM 255 CE2 TYR A 19 -2.517 -4.497 2.916 1.00 0.00 C ATOM 256 CZ TYR A 19 -3.813 -3.967 2.983 1.00 0.00 C ATOM 257 OH TYR A 19 -3.998 -2.614 3.180 1.00 0.00 O ATOM 0 H TYR A 19 -1.315 -8.776 3.994 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.264 -8.507 4.244 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.247 -8.379 1.969 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.958 -8.562 1.636 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.593 -6.838 2.549 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.334 -6.282 2.661 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.923 -4.404 2.903 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.661 -3.846 3.019 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.126 -2.172 3.252 1.00 0.00 H new ATOM 267 N CYS A 20 -2.668 -11.222 3.525 1.00 0.00 N ATOM 268 CA CYS A 20 -2.857 -12.672 3.239 1.00 0.00 C ATOM 269 C CYS A 20 -3.427 -13.362 4.475 1.00 0.00 C ATOM 270 O CYS A 20 -3.602 -12.757 5.514 1.00 0.00 O ATOM 271 CB CYS A 20 -1.523 -13.338 2.871 1.00 0.00 C ATOM 272 SG CYS A 20 -0.356 -12.116 2.212 1.00 0.00 S ATOM 0 H CYS A 20 -1.727 -10.952 3.810 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.543 -12.768 2.398 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.096 -13.818 3.751 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.693 -14.121 2.132 1.00 0.00 H new ATOM 277 N ASN A 21 -3.713 -14.628 4.367 1.00 0.00 N ATOM 278 CA ASN A 21 -4.270 -15.372 5.534 1.00 0.00 C ATOM 279 C ASN A 21 -4.821 -16.723 5.071 1.00 0.00 C ATOM 280 O ASN A 21 -5.713 -16.724 4.240 1.00 0.00 O ATOM 281 CB ASN A 21 -5.398 -14.558 6.172 1.00 0.00 C ATOM 282 CG ASN A 21 -5.065 -14.294 7.640 1.00 0.00 C ATOM 283 OD1 ASN A 21 -5.568 -14.964 8.521 1.00 0.00 O ATOM 284 ND2 ASN A 21 -4.230 -13.339 7.944 1.00 0.00 N ATOM 285 OXT ASN A 21 -4.341 -17.734 5.558 1.00 0.00 O ATOM 0 H ASN A 21 -3.586 -15.182 3.520 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.478 -15.534 6.265 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.526 -13.615 5.641 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.341 -15.099 6.093 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.999 -13.155 8.920 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.808 -12.777 7.205 1.00 0.00 H new ATOM 345 N GLN B 4 8.759 2.553 -0.882 1.00 0.00 N ATOM 346 CA GLN B 4 7.504 1.793 -1.139 1.00 0.00 C ATOM 347 C GLN B 4 6.367 2.767 -1.459 1.00 0.00 C ATOM 348 O GLN B 4 6.086 3.677 -0.704 1.00 0.00 O ATOM 349 CB GLN B 4 7.143 0.976 0.103 1.00 0.00 C ATOM 350 CG GLN B 4 6.779 -0.450 -0.312 1.00 0.00 C ATOM 351 CD GLN B 4 8.056 -1.261 -0.536 1.00 0.00 C ATOM 352 OE1 GLN B 4 8.547 -1.349 -1.644 1.00 0.00 O ATOM 353 NE2 GLN B 4 8.620 -1.861 0.477 1.00 0.00 N ATOM 0 HA GLN B 4 7.653 1.124 -1.986 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.983 0.961 0.798 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.306 1.439 0.625 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.169 -0.919 0.460 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.182 -0.433 -1.224 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.208 -1.787 1.407 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.473 -2.403 0.338 1.00 0.00 H new ATOM 362 N HIS B 5 5.711 2.582 -2.572 1.00 0.00 N ATOM 363 CA HIS B 5 4.592 3.495 -2.940 1.00 0.00 C ATOM 364 C HIS B 5 3.636 2.777 -3.897 1.00 0.00 C ATOM 365 O HIS B 5 3.833 2.763 -5.096 1.00 0.00 O ATOM 366 CB HIS B 5 5.155 4.743 -3.623 1.00 0.00 C ATOM 367 CG HIS B 5 4.704 5.970 -2.879 1.00 0.00 C ATOM 368 ND1 HIS B 5 4.117 7.033 -3.534 1.00 0.00 N ATOM 369 CD2 HIS B 5 4.760 6.289 -1.550 1.00 0.00 C ATOM 370 CE1 HIS B 5 3.838 7.953 -2.600 1.00 0.00 C ATOM 371 NE2 HIS B 5 4.215 7.543 -1.371 1.00 0.00 N ATOM 0 H HIS B 5 5.902 1.838 -3.243 1.00 0.00 H new ATOM 0 HA HIS B 5 4.052 3.785 -2.039 1.00 0.00 H new ATOM 0 HB2 HIS B 5 6.244 4.698 -3.645 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.817 4.788 -4.658 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.165 5.662 -0.769 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.370 8.904 -2.806 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.117 8.054 -0.493 1.00 0.00 H new ATOM 379 N LEU B 6 2.598 2.181 -3.375 1.00 0.00 N ATOM 380 CA LEU B 6 1.624 1.466 -4.249 1.00 0.00 C ATOM 381 C LEU B 6 0.206 1.925 -3.896 1.00 0.00 C ATOM 382 O LEU B 6 -0.063 2.314 -2.778 1.00 0.00 O ATOM 383 CB LEU B 6 1.749 -0.042 -4.019 1.00 0.00 C ATOM 384 CG LEU B 6 3.220 -0.411 -3.832 1.00 0.00 C ATOM 385 CD1 LEU B 6 3.452 -0.849 -2.385 1.00 0.00 C ATOM 386 CD2 LEU B 6 3.578 -1.563 -4.774 1.00 0.00 C ATOM 0 H LEU B 6 2.382 2.158 -2.378 1.00 0.00 H new ATOM 0 HA LEU B 6 1.831 1.689 -5.296 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.175 -0.335 -3.140 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.332 -0.585 -4.867 1.00 0.00 H new ATOM 0 HG LEU B 6 3.845 0.453 -4.058 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.501 -1.113 -2.248 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.193 -0.032 -1.712 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.828 -1.715 -2.162 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.627 -1.828 -4.642 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.954 -2.427 -4.546 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.408 -1.255 -5.806 1.00 0.00 H new ATOM 398 N CYS B 7 -0.705 1.895 -4.837 1.00 0.00 N ATOM 399 CA CYS B 7 -2.094 2.347 -4.526 1.00 0.00 C ATOM 400 C CYS B 7 -3.128 1.555 -5.340 1.00 0.00 C ATOM 401 O CYS B 7 -4.306 1.849 -5.294 1.00 0.00 O ATOM 402 CB CYS B 7 -2.234 3.832 -4.867 1.00 0.00 C ATOM 403 SG CYS B 7 -0.714 4.706 -4.426 1.00 0.00 S ATOM 0 H CYS B 7 -0.549 1.581 -5.795 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.277 2.179 -3.465 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.438 3.953 -5.931 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.080 4.260 -4.329 1.00 0.00 H new ATOM 408 N GLY B 8 -2.719 0.563 -6.083 1.00 0.00 N ATOM 409 CA GLY B 8 -3.719 -0.208 -6.880 1.00 0.00 C ATOM 410 C GLY B 8 -3.049 -1.393 -7.577 1.00 0.00 C ATOM 411 O GLY B 8 -2.511 -2.276 -6.943 1.00 0.00 O ATOM 0 H GLY B 8 -1.751 0.255 -6.173 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.516 -0.565 -6.227 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.182 0.443 -7.621 1.00 0.00 H new ATOM 415 N SER B 9 -3.089 -1.422 -8.881 1.00 0.00 N ATOM 416 CA SER B 9 -2.466 -2.554 -9.623 1.00 0.00 C ATOM 417 C SER B 9 -1.101 -2.879 -9.014 1.00 0.00 C ATOM 418 O SER B 9 -0.729 -4.027 -8.881 1.00 0.00 O ATOM 419 CB SER B 9 -2.289 -2.167 -11.091 1.00 0.00 C ATOM 420 OG SER B 9 -2.114 -3.344 -11.869 1.00 0.00 O ATOM 0 H SER B 9 -3.527 -0.710 -9.465 1.00 0.00 H new ATOM 0 HA SER B 9 -3.111 -3.430 -9.553 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.160 -1.612 -11.440 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.426 -1.510 -11.205 1.00 0.00 H new ATOM 0 HG SER B 9 -2.002 -3.100 -12.811 1.00 0.00 H new ATOM 426 N ASP B 10 -0.352 -1.877 -8.643 1.00 0.00 N ATOM 427 CA ASP B 10 0.988 -2.136 -8.045 1.00 0.00 C ATOM 428 C ASP B 10 0.816 -2.689 -6.632 1.00 0.00 C ATOM 429 O ASP B 10 1.671 -3.380 -6.114 1.00 0.00 O ATOM 430 CB ASP B 10 1.787 -0.832 -7.994 1.00 0.00 C ATOM 431 CG ASP B 10 2.175 -0.413 -9.414 1.00 0.00 C ATOM 432 OD1 ASP B 10 1.280 -0.114 -10.188 1.00 0.00 O ATOM 433 OD2 ASP B 10 3.360 -0.397 -9.702 1.00 0.00 O ATOM 0 H ASP B 10 -0.609 -0.893 -8.728 1.00 0.00 H new ATOM 0 HA ASP B 10 1.524 -2.863 -8.655 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.194 -0.049 -7.522 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.682 -0.965 -7.386 1.00 0.00 H new ATOM 438 N LEU B 11 -0.289 -2.396 -6.008 1.00 0.00 N ATOM 439 CA LEU B 11 -0.527 -2.909 -4.630 1.00 0.00 C ATOM 440 C LEU B 11 -0.705 -4.421 -4.686 1.00 0.00 C ATOM 441 O LEU B 11 0.053 -5.173 -4.107 1.00 0.00 O ATOM 442 CB LEU B 11 -1.790 -2.265 -4.051 1.00 0.00 C ATOM 443 CG LEU B 11 -1.415 -1.393 -2.853 1.00 0.00 C ATOM 444 CD1 LEU B 11 -2.570 -0.446 -2.523 1.00 0.00 C ATOM 445 CD2 LEU B 11 -1.124 -2.284 -1.644 1.00 0.00 C ATOM 0 H LEU B 11 -1.040 -1.822 -6.393 1.00 0.00 H new ATOM 0 HA LEU B 11 0.324 -2.661 -3.995 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.285 -1.662 -4.812 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.497 -3.036 -3.746 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.528 -0.808 -3.096 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.299 0.174 -1.668 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.775 0.191 -3.383 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.460 -1.028 -2.282 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.857 -1.662 -0.790 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.010 -2.871 -1.403 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.297 -2.955 -1.877 1.00 0.00 H new ATOM 457 N VAL B 12 -1.700 -4.868 -5.388 1.00 0.00 N ATOM 458 CA VAL B 12 -1.935 -6.333 -5.497 1.00 0.00 C ATOM 459 C VAL B 12 -0.673 -6.991 -6.043 1.00 0.00 C ATOM 460 O VAL B 12 -0.379 -8.135 -5.757 1.00 0.00 O ATOM 461 CB VAL B 12 -3.120 -6.596 -6.432 1.00 0.00 C ATOM 462 CG1 VAL B 12 -4.231 -5.588 -6.133 1.00 0.00 C ATOM 463 CG2 VAL B 12 -2.677 -6.439 -7.890 1.00 0.00 C ATOM 0 H VAL B 12 -2.365 -4.283 -5.894 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.168 -6.750 -4.517 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.486 -7.611 -6.273 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.077 -5.771 -6.796 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.552 -5.697 -5.097 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.857 -4.577 -6.293 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.524 -6.627 -8.550 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.309 -5.426 -8.051 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.882 -7.152 -8.108 1.00 0.00 H new ATOM 473 N GLU B 13 0.087 -6.266 -6.808 1.00 0.00 N ATOM 474 CA GLU B 13 1.345 -6.837 -7.352 1.00 0.00 C ATOM 475 C GLU B 13 2.234 -7.207 -6.168 1.00 0.00 C ATOM 476 O GLU B 13 2.935 -8.202 -6.181 1.00 0.00 O ATOM 477 CB GLU B 13 2.046 -5.795 -8.228 1.00 0.00 C ATOM 478 CG GLU B 13 3.219 -6.448 -8.960 1.00 0.00 C ATOM 479 CD GLU B 13 4.064 -5.366 -9.635 1.00 0.00 C ATOM 480 OE1 GLU B 13 3.619 -4.231 -9.671 1.00 0.00 O ATOM 481 OE2 GLU B 13 5.143 -5.692 -10.104 1.00 0.00 O ATOM 0 H GLU B 13 -0.108 -5.303 -7.080 1.00 0.00 H new ATOM 0 HA GLU B 13 1.139 -7.717 -7.962 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.342 -5.377 -8.948 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.402 -4.968 -7.613 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.829 -7.016 -8.258 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.850 -7.154 -9.704 1.00 0.00 H new ATOM 488 N ALA B 14 2.188 -6.416 -5.130 1.00 0.00 N ATOM 489 CA ALA B 14 3.003 -6.714 -3.925 1.00 0.00 C ATOM 490 C ALA B 14 2.241 -7.707 -3.048 1.00 0.00 C ATOM 491 O ALA B 14 2.802 -8.340 -2.176 1.00 0.00 O ATOM 492 CB ALA B 14 3.246 -5.421 -3.146 1.00 0.00 C ATOM 0 H ALA B 14 1.617 -5.573 -5.068 1.00 0.00 H new ATOM 0 HA ALA B 14 3.962 -7.142 -4.218 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.844 -5.637 -2.261 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.777 -4.710 -3.778 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.290 -4.994 -2.843 1.00 0.00 H new ATOM 498 N LEU B 15 0.962 -7.857 -3.283 1.00 0.00 N ATOM 499 CA LEU B 15 0.166 -8.821 -2.474 1.00 0.00 C ATOM 500 C LEU B 15 0.247 -10.185 -3.144 1.00 0.00 C ATOM 501 O LEU B 15 0.256 -11.216 -2.500 1.00 0.00 O ATOM 502 CB LEU B 15 -1.292 -8.366 -2.416 1.00 0.00 C ATOM 503 CG LEU B 15 -1.398 -7.109 -1.554 1.00 0.00 C ATOM 504 CD1 LEU B 15 -2.572 -6.254 -2.035 1.00 0.00 C ATOM 505 CD2 LEU B 15 -1.624 -7.512 -0.096 1.00 0.00 C ATOM 0 H LEU B 15 0.438 -7.354 -3.999 1.00 0.00 H new ATOM 0 HA LEU B 15 0.559 -8.873 -1.459 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.661 -8.163 -3.421 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.915 -9.158 -2.001 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.476 -6.534 -1.635 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.646 -5.358 -1.419 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.412 -5.968 -3.074 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.496 -6.827 -1.955 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.700 -6.617 0.521 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.546 -8.087 -0.016 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.787 -8.120 0.248 1.00 0.00 H new ATOM 517 N TYR B 16 0.321 -10.185 -4.438 1.00 0.00 N ATOM 518 CA TYR B 16 0.422 -11.462 -5.188 1.00 0.00 C ATOM 519 C TYR B 16 1.828 -12.033 -4.979 1.00 0.00 C ATOM 520 O TYR B 16 2.049 -13.224 -5.074 1.00 0.00 O ATOM 521 CB TYR B 16 0.175 -11.175 -6.677 1.00 0.00 C ATOM 522 CG TYR B 16 0.856 -12.219 -7.535 1.00 0.00 C ATOM 523 CD1 TYR B 16 2.199 -12.052 -7.899 1.00 0.00 C ATOM 524 CD2 TYR B 16 0.150 -13.349 -7.963 1.00 0.00 C ATOM 525 CE1 TYR B 16 2.835 -13.016 -8.692 1.00 0.00 C ATOM 526 CE2 TYR B 16 0.786 -14.314 -8.755 1.00 0.00 C ATOM 527 CZ TYR B 16 2.128 -14.147 -9.120 1.00 0.00 C ATOM 528 OH TYR B 16 2.755 -15.098 -9.901 1.00 0.00 O ATOM 0 H TYR B 16 0.316 -9.345 -5.017 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.316 -12.184 -4.837 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -0.896 -11.170 -6.880 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.552 -10.184 -6.930 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.744 -11.180 -7.568 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.885 -13.477 -7.683 1.00 0.00 H new ATOM 0 HE1 TYR B 16 3.870 -12.887 -8.973 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.241 -15.187 -9.084 1.00 0.00 H new ATOM 0 HH TYR B 16 2.124 -15.818 -10.110 1.00 0.00 H new ATOM 538 N LEU B 17 2.777 -11.183 -4.699 1.00 0.00 N ATOM 539 CA LEU B 17 4.171 -11.659 -4.485 1.00 0.00 C ATOM 540 C LEU B 17 4.423 -11.840 -2.986 1.00 0.00 C ATOM 541 O LEU B 17 5.322 -12.549 -2.578 1.00 0.00 O ATOM 542 CB LEU B 17 5.142 -10.620 -5.055 1.00 0.00 C ATOM 543 CG LEU B 17 6.572 -10.949 -4.625 1.00 0.00 C ATOM 544 CD1 LEU B 17 7.091 -12.138 -5.437 1.00 0.00 C ATOM 545 CD2 LEU B 17 7.464 -9.732 -4.879 1.00 0.00 C ATOM 0 H LEU B 17 2.646 -10.176 -4.609 1.00 0.00 H new ATOM 0 HA LEU B 17 4.321 -12.614 -4.988 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.075 -10.606 -6.143 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.868 -9.624 -4.706 1.00 0.00 H new ATOM 0 HG LEU B 17 6.586 -11.202 -3.565 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.110 -12.371 -5.130 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.452 -13.004 -5.263 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.081 -11.887 -6.498 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.486 -9.960 -4.574 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.448 -9.485 -5.940 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.094 -8.883 -4.303 1.00 0.00 H new ATOM 557 N VAL B 18 3.634 -11.206 -2.164 1.00 0.00 N ATOM 558 CA VAL B 18 3.821 -11.340 -0.690 1.00 0.00 C ATOM 559 C VAL B 18 3.047 -12.559 -0.191 1.00 0.00 C ATOM 560 O VAL B 18 3.533 -13.341 0.601 1.00 0.00 O ATOM 561 CB VAL B 18 3.299 -10.072 0.009 1.00 0.00 C ATOM 562 CG1 VAL B 18 2.911 -10.383 1.458 1.00 0.00 C ATOM 563 CG2 VAL B 18 4.392 -9.005 0.011 1.00 0.00 C ATOM 0 H VAL B 18 2.865 -10.599 -2.449 1.00 0.00 H new ATOM 0 HA VAL B 18 4.880 -11.466 -0.464 1.00 0.00 H new ATOM 0 HB VAL B 18 2.422 -9.713 -0.530 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.544 -9.476 1.939 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.129 -11.142 1.470 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.784 -10.752 1.997 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.023 -8.107 0.506 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.266 -9.380 0.544 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.669 -8.766 -1.016 1.00 0.00 H new ATOM 573 N CYS B 19 1.839 -12.706 -0.636 1.00 0.00 N ATOM 574 CA CYS B 19 1.007 -13.853 -0.182 1.00 0.00 C ATOM 575 C CYS B 19 1.397 -15.124 -0.936 1.00 0.00 C ATOM 576 O CYS B 19 1.679 -16.143 -0.338 1.00 0.00 O ATOM 577 CB CYS B 19 -0.466 -13.543 -0.443 1.00 0.00 C ATOM 578 SG CYS B 19 -0.874 -11.932 0.270 1.00 0.00 S ATOM 0 H CYS B 19 1.385 -12.079 -1.300 1.00 0.00 H new ATOM 0 HA CYS B 19 1.172 -14.009 0.884 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.664 -13.540 -1.515 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -1.096 -14.317 -0.005 1.00 0.00 H new ATOM 583 N GLY B 20 1.403 -15.084 -2.240 1.00 0.00 N ATOM 584 CA GLY B 20 1.760 -16.306 -3.012 1.00 0.00 C ATOM 585 C GLY B 20 0.912 -17.473 -2.501 1.00 0.00 C ATOM 586 O GLY B 20 -0.199 -17.686 -2.946 1.00 0.00 O ATOM 0 H GLY B 20 1.177 -14.263 -2.801 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.582 -16.147 -4.076 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.820 -16.530 -2.896 1.00 0.00 H new ATOM 590 N GLU B 21 1.417 -18.215 -1.556 1.00 0.00 N ATOM 591 CA GLU B 21 0.633 -19.352 -0.999 1.00 0.00 C ATOM 592 C GLU B 21 0.423 -19.113 0.497 1.00 0.00 C ATOM 593 O GLU B 21 0.913 -19.848 1.331 1.00 0.00 O ATOM 594 CB GLU B 21 1.396 -20.660 -1.208 1.00 0.00 C ATOM 595 CG GLU B 21 0.437 -21.838 -1.032 1.00 0.00 C ATOM 596 CD GLU B 21 1.100 -23.116 -1.550 1.00 0.00 C ATOM 597 OE1 GLU B 21 1.138 -23.294 -2.755 1.00 0.00 O ATOM 598 OE2 GLU B 21 1.559 -23.896 -0.731 1.00 0.00 O ATOM 0 H GLU B 21 2.341 -18.083 -1.144 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.330 -19.421 -1.506 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.838 -20.682 -2.204 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.216 -20.734 -0.494 1.00 0.00 H new ATOM 0 HG2 GLU B 21 0.174 -21.953 0.019 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -0.490 -21.651 -1.574 1.00 0.00 H new ATOM 605 N ARG B 22 -0.296 -18.079 0.838 1.00 0.00 N ATOM 606 CA ARG B 22 -0.535 -17.773 2.276 1.00 0.00 C ATOM 607 C ARG B 22 -2.033 -17.572 2.519 1.00 0.00 C ATOM 608 O ARG B 22 -2.467 -17.372 3.636 1.00 0.00 O ATOM 609 CB ARG B 22 0.215 -16.492 2.652 1.00 0.00 C ATOM 610 CG ARG B 22 1.658 -16.835 3.025 1.00 0.00 C ATOM 611 CD ARG B 22 1.850 -16.658 4.533 1.00 0.00 C ATOM 612 NE ARG B 22 3.072 -15.843 4.787 1.00 0.00 N ATOM 613 CZ ARG B 22 4.230 -16.245 4.340 1.00 0.00 C ATOM 614 NH1 ARG B 22 4.370 -17.463 3.889 1.00 0.00 N ATOM 615 NH2 ARG B 22 5.249 -15.431 4.343 1.00 0.00 N ATOM 0 H ARG B 22 -0.729 -17.431 0.180 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.178 -18.602 2.886 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.201 -15.792 1.817 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.281 -16.000 3.489 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.886 -17.861 2.736 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.349 -16.190 2.481 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.977 -16.169 4.966 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.942 -17.631 5.015 1.00 0.00 H new ATOM 0 HE ARG B 22 3.003 -14.970 5.311 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.574 -18.100 3.886 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.276 -17.777 3.540 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.141 -14.480 4.695 1.00 0.00 H new ATOM 0 HH22 ARG B 22 6.154 -15.746 3.993 1.00 0.00 H new ATOM 629 N GLY B 23 -2.828 -17.617 1.485 1.00 0.00 N ATOM 630 CA GLY B 23 -4.295 -17.424 1.665 1.00 0.00 C ATOM 631 C GLY B 23 -4.678 -16.011 1.220 1.00 0.00 C ATOM 632 O GLY B 23 -5.648 -15.445 1.685 1.00 0.00 O ATOM 0 H GLY B 23 -2.526 -17.779 0.524 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.845 -18.163 1.082 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.568 -17.575 2.709 1.00 0.00 H new ATOM 636 N PHE B 24 -3.917 -15.445 0.322 1.00 0.00 N ATOM 637 CA PHE B 24 -4.213 -14.069 -0.175 1.00 0.00 C ATOM 638 C PHE B 24 -5.725 -13.880 -0.318 1.00 0.00 C ATOM 639 O PHE B 24 -6.434 -14.771 -0.741 1.00 0.00 O ATOM 640 CB PHE B 24 -3.546 -13.894 -1.542 1.00 0.00 C ATOM 641 CG PHE B 24 -3.763 -12.493 -2.065 1.00 0.00 C ATOM 642 CD1 PHE B 24 -3.886 -11.415 -1.176 1.00 0.00 C ATOM 643 CD2 PHE B 24 -3.832 -12.274 -3.446 1.00 0.00 C ATOM 644 CE1 PHE B 24 -4.078 -10.119 -1.673 1.00 0.00 C ATOM 645 CE2 PHE B 24 -4.025 -10.978 -3.942 1.00 0.00 C ATOM 646 CZ PHE B 24 -4.147 -9.900 -3.056 1.00 0.00 C ATOM 0 H PHE B 24 -3.094 -15.882 -0.093 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.831 -13.331 0.530 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.478 -14.096 -1.460 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.954 -14.618 -2.247 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.833 -11.584 -0.111 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.736 -13.105 -4.130 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.173 -9.288 -0.990 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.080 -10.810 -5.007 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.294 -8.901 -3.438 1.00 0.00 H new ATOM 656 N PHE B 25 -6.224 -12.727 0.033 1.00 0.00 N ATOM 657 CA PHE B 25 -7.690 -12.483 -0.081 1.00 0.00 C ATOM 658 C PHE B 25 -7.928 -11.073 -0.626 1.00 0.00 C ATOM 659 O PHE B 25 -7.499 -10.095 -0.051 1.00 0.00 O ATOM 660 CB PHE B 25 -8.336 -12.615 1.299 1.00 0.00 C ATOM 661 CG PHE B 25 -9.789 -12.211 1.220 1.00 0.00 C ATOM 662 CD1 PHE B 25 -10.608 -12.731 0.207 1.00 0.00 C ATOM 663 CD2 PHE B 25 -10.319 -11.319 2.161 1.00 0.00 C ATOM 664 CE1 PHE B 25 -11.958 -12.356 0.137 1.00 0.00 C ATOM 665 CE2 PHE B 25 -11.668 -10.944 2.090 1.00 0.00 C ATOM 666 CZ PHE B 25 -12.487 -11.462 1.078 1.00 0.00 C ATOM 0 H PHE B 25 -5.680 -11.943 0.394 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.131 -13.214 -0.759 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.253 -13.642 1.654 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.812 -11.986 2.018 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.200 -13.419 -0.518 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.688 -10.920 2.942 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.590 -12.756 -0.642 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.076 -10.256 2.815 1.00 0.00 H new ATOM 0 HZ PHE B 25 -13.526 -11.172 1.023 1.00 0.00 H new