USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 346 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 SER OG : rot 45:sc= -2.95! USER MOD Set 1.2: A 15 GLN : amide:sc= 0.886 X(o=-1,f=-1.3!) USER MOD Set 1.3: A 19 TYR OH : rot -166:sc= 1.04 USER MOD Single : A 5 GLN : amide:sc= -0.493 K(o=-0.49,f=-3.7!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.11 USER MOD Single : A 9 SER OG : rot 63:sc= 0.0644 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.161 X(o=-0.16,f=-0.025) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.0812 F(o=-0.62,f=-0.081) USER MOD Single : B 1 PHE N :NH3+ 142:sc= 1.2 (180deg=-0.0821) USER MOD Single : B 3 ASN :FLIP amide:sc= -1.2 F(o=-2.3!,f=-1.2) USER MOD Single : B 4 GLN : amide:sc= -0.365 X(o=-0.36,f=-0.17) USER MOD Single : B 5 HIS : no HD1:sc= -0.33 X(o=-0.33,f=-0.13) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0285 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -0.56 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.874 5.028 2.665 1.00 0.00 N ATOM 11 CA ILE A 2 -7.343 4.303 1.475 1.00 0.00 C ATOM 12 C ILE A 2 -6.875 5.313 0.423 1.00 0.00 C ATOM 13 O ILE A 2 -5.753 5.779 0.447 1.00 0.00 O ATOM 14 CB ILE A 2 -8.446 3.422 0.882 1.00 0.00 C ATOM 15 CG1 ILE A 2 -8.782 2.290 1.852 1.00 0.00 C ATOM 16 CG2 ILE A 2 -7.964 2.826 -0.441 1.00 0.00 C ATOM 17 CD1 ILE A 2 -7.577 1.356 1.990 1.00 0.00 C ATOM 0 HA ILE A 2 -6.501 3.680 1.777 1.00 0.00 H new ATOM 0 HB ILE A 2 -9.336 4.028 0.711 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.050 2.700 2.826 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.647 1.733 1.491 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.748 2.198 -0.864 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.727 3.630 -1.138 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.073 2.224 -0.265 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.819 0.550 2.682 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.329 0.935 1.015 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.724 1.917 2.371 1.00 0.00 H new ATOM 29 N VAL A 3 -7.730 5.655 -0.498 1.00 0.00 N ATOM 30 CA VAL A 3 -7.349 6.633 -1.554 1.00 0.00 C ATOM 31 C VAL A 3 -6.902 7.928 -0.886 1.00 0.00 C ATOM 32 O VAL A 3 -5.892 8.510 -1.227 1.00 0.00 O ATOM 33 CB VAL A 3 -8.574 6.879 -2.460 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.692 8.354 -2.874 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.436 6.025 -3.717 1.00 0.00 C ATOM 0 H VAL A 3 -8.683 5.297 -0.565 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.529 6.251 -2.162 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.469 6.612 -1.899 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.567 8.484 -3.511 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.795 8.975 -1.984 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.797 8.651 -3.421 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -9.296 6.190 -4.365 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.524 6.301 -4.246 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.389 4.972 -3.438 1.00 0.00 H new ATOM 45 N GLU A 4 -7.663 8.380 0.055 1.00 0.00 N ATOM 46 CA GLU A 4 -7.311 9.645 0.752 1.00 0.00 C ATOM 47 C GLU A 4 -5.918 9.526 1.374 1.00 0.00 C ATOM 48 O GLU A 4 -5.277 10.513 1.675 1.00 0.00 O ATOM 49 CB GLU A 4 -8.341 9.930 1.846 1.00 0.00 C ATOM 50 CG GLU A 4 -8.245 8.859 2.934 1.00 0.00 C ATOM 51 CD GLU A 4 -9.213 9.198 4.069 1.00 0.00 C ATOM 52 OE1 GLU A 4 -10.395 9.324 3.795 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.756 9.325 5.192 1.00 0.00 O ATOM 0 H GLU A 4 -8.520 7.930 0.378 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.311 10.463 0.032 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.166 10.916 2.276 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.344 9.941 1.421 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.484 7.880 2.518 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.225 8.803 3.316 1.00 0.00 H new ATOM 60 N GLN A 5 -5.444 8.328 1.572 1.00 0.00 N ATOM 61 CA GLN A 5 -4.092 8.157 2.177 1.00 0.00 C ATOM 62 C GLN A 5 -3.086 7.721 1.111 1.00 0.00 C ATOM 63 O GLN A 5 -1.928 8.088 1.148 1.00 0.00 O ATOM 64 CB GLN A 5 -4.156 7.104 3.283 1.00 0.00 C ATOM 65 CG GLN A 5 -3.910 7.773 4.636 1.00 0.00 C ATOM 66 CD GLN A 5 -2.620 7.226 5.252 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.981 6.362 4.684 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.208 7.694 6.398 1.00 0.00 N ATOM 0 H GLN A 5 -5.932 7.462 1.342 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.770 9.110 2.597 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.130 6.615 3.279 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.409 6.330 3.107 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.836 8.853 4.511 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.751 7.587 5.304 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.744 8.419 6.875 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.350 7.335 6.817 1.00 0.00 H new ATOM 77 N CYS A 6 -3.516 6.936 0.167 1.00 0.00 N ATOM 78 CA CYS A 6 -2.582 6.463 -0.901 1.00 0.00 C ATOM 79 C CYS A 6 -2.738 7.337 -2.145 1.00 0.00 C ATOM 80 O CYS A 6 -1.784 7.615 -2.843 1.00 0.00 O ATOM 81 CB CYS A 6 -2.906 5.009 -1.258 1.00 0.00 C ATOM 82 SG CYS A 6 -3.399 4.109 0.235 1.00 0.00 S ATOM 0 H CYS A 6 -4.475 6.598 0.084 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.557 6.530 -0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.708 4.976 -1.996 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.036 4.533 -1.711 1.00 0.00 H new ATOM 87 N CYS A 7 -3.929 7.769 -2.434 1.00 0.00 N ATOM 88 CA CYS A 7 -4.137 8.623 -3.636 1.00 0.00 C ATOM 89 C CYS A 7 -3.684 10.049 -3.326 1.00 0.00 C ATOM 90 O CYS A 7 -2.922 10.648 -4.058 1.00 0.00 O ATOM 91 CB CYS A 7 -5.621 8.650 -3.998 1.00 0.00 C ATOM 92 SG CYS A 7 -5.836 9.450 -5.608 1.00 0.00 S ATOM 0 H CYS A 7 -4.769 7.569 -1.891 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.561 8.217 -4.468 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.017 7.635 -4.029 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.183 9.188 -3.235 1.00 0.00 H new ATOM 97 N THR A 8 -4.169 10.601 -2.250 1.00 0.00 N ATOM 98 CA THR A 8 -3.794 11.995 -1.884 1.00 0.00 C ATOM 99 C THR A 8 -2.318 12.068 -1.480 1.00 0.00 C ATOM 100 O THR A 8 -1.779 13.138 -1.281 1.00 0.00 O ATOM 101 CB THR A 8 -4.664 12.460 -0.711 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.035 12.280 -1.041 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.398 13.939 -0.427 1.00 0.00 C ATOM 0 H THR A 8 -4.813 10.144 -1.604 1.00 0.00 H new ATOM 0 HA THR A 8 -3.953 12.640 -2.748 1.00 0.00 H new ATOM 0 HB THR A 8 -4.421 11.874 0.175 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.593 12.575 -0.292 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.018 14.267 0.407 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.347 14.078 -0.174 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.639 14.528 -1.312 1.00 0.00 H new ATOM 111 N SER A 9 -1.653 10.951 -1.353 1.00 0.00 N ATOM 112 CA SER A 9 -0.214 11.001 -0.955 1.00 0.00 C ATOM 113 C SER A 9 0.443 9.628 -1.129 1.00 0.00 C ATOM 114 O SER A 9 -0.077 8.753 -1.788 1.00 0.00 O ATOM 115 CB SER A 9 -0.113 11.438 0.508 1.00 0.00 C ATOM 116 OG SER A 9 -1.356 11.196 1.156 1.00 0.00 O ATOM 0 H SER A 9 -2.036 10.018 -1.505 1.00 0.00 H new ATOM 0 HA SER A 9 0.305 11.715 -1.594 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.685 10.890 1.009 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.141 12.496 0.567 1.00 0.00 H new ATOM 0 HG SER A 9 -1.543 10.234 1.157 1.00 0.00 H new ATOM 122 N ILE A 10 1.597 9.448 -0.547 1.00 0.00 N ATOM 123 CA ILE A 10 2.321 8.153 -0.671 1.00 0.00 C ATOM 124 C ILE A 10 1.894 7.207 0.448 1.00 0.00 C ATOM 125 O ILE A 10 2.329 7.332 1.576 1.00 0.00 O ATOM 126 CB ILE A 10 3.827 8.404 -0.547 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.310 9.259 -1.720 1.00 0.00 C ATOM 128 CG2 ILE A 10 4.570 7.067 -0.552 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.715 10.664 -1.608 1.00 0.00 C ATOM 0 H ILE A 10 2.074 10.152 0.016 1.00 0.00 H new ATOM 0 HA ILE A 10 2.087 7.707 -1.638 1.00 0.00 H new ATOM 0 HB ILE A 10 4.026 8.930 0.387 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.399 9.313 -1.720 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.013 8.801 -2.664 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.642 7.246 -0.464 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.233 6.460 0.289 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.366 6.541 -1.484 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.059 11.273 -2.444 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.627 10.601 -1.629 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.034 11.121 -0.671 1.00 0.00 H new ATOM 141 N CYS A 11 1.065 6.249 0.151 1.00 0.00 N ATOM 142 CA CYS A 11 0.646 5.293 1.209 1.00 0.00 C ATOM 143 C CYS A 11 1.872 4.492 1.640 1.00 0.00 C ATOM 144 O CYS A 11 2.974 4.746 1.195 1.00 0.00 O ATOM 145 CB CYS A 11 -0.417 4.341 0.657 1.00 0.00 C ATOM 146 SG CYS A 11 -1.960 4.560 1.578 1.00 0.00 S ATOM 0 H CYS A 11 0.662 6.087 -0.772 1.00 0.00 H new ATOM 0 HA CYS A 11 0.227 5.834 2.058 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.582 4.538 -0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.075 3.309 0.740 1.00 0.00 H new ATOM 151 N SER A 12 1.700 3.528 2.495 1.00 0.00 N ATOM 152 CA SER A 12 2.867 2.722 2.936 1.00 0.00 C ATOM 153 C SER A 12 2.929 1.428 2.122 1.00 0.00 C ATOM 154 O SER A 12 2.043 0.599 2.198 1.00 0.00 O ATOM 155 CB SER A 12 2.721 2.389 4.422 1.00 0.00 C ATOM 156 OG SER A 12 1.545 3.011 4.927 1.00 0.00 O ATOM 0 H SER A 12 0.805 3.264 2.907 1.00 0.00 H new ATOM 0 HA SER A 12 3.784 3.290 2.781 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.664 1.309 4.561 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.595 2.736 4.972 1.00 0.00 H new ATOM 0 HG SER A 12 0.807 2.874 4.297 1.00 0.00 H new ATOM 162 N LEU A 13 3.970 1.243 1.349 1.00 0.00 N ATOM 163 CA LEU A 13 4.090 -0.008 0.539 1.00 0.00 C ATOM 164 C LEU A 13 3.678 -1.184 1.418 1.00 0.00 C ATOM 165 O LEU A 13 2.740 -1.897 1.121 1.00 0.00 O ATOM 166 CB LEU A 13 5.548 -0.177 0.083 1.00 0.00 C ATOM 167 CG LEU A 13 5.735 -1.479 -0.715 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.048 -2.633 0.242 1.00 0.00 C ATOM 169 CD2 LEU A 13 4.466 -1.807 -1.510 1.00 0.00 C ATOM 0 H LEU A 13 4.741 1.903 1.244 1.00 0.00 H new ATOM 0 HA LEU A 13 3.449 0.040 -0.341 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.840 0.674 -0.532 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.205 -0.183 0.953 1.00 0.00 H new ATOM 0 HG LEU A 13 6.564 -1.344 -1.410 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.180 -3.553 -0.328 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.963 -2.412 0.791 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.224 -2.756 0.945 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.615 -2.731 -2.069 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.628 -1.929 -0.824 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.251 -0.994 -2.204 1.00 0.00 H new ATOM 181 N TYR A 14 4.350 -1.371 2.518 1.00 0.00 N ATOM 182 CA TYR A 14 3.968 -2.478 3.429 1.00 0.00 C ATOM 183 C TYR A 14 2.476 -2.359 3.708 1.00 0.00 C ATOM 184 O TYR A 14 1.753 -3.333 3.753 1.00 0.00 O ATOM 185 CB TYR A 14 4.742 -2.349 4.738 1.00 0.00 C ATOM 186 CG TYR A 14 4.974 -3.721 5.322 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.884 -4.563 5.576 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.276 -4.154 5.606 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.094 -5.839 6.116 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.487 -5.431 6.147 1.00 0.00 C ATOM 191 CZ TYR A 14 5.395 -6.273 6.402 1.00 0.00 C ATOM 192 OH TYR A 14 5.603 -7.531 6.934 1.00 0.00 O ATOM 0 H TYR A 14 5.143 -0.807 2.823 1.00 0.00 H new ATOM 0 HA TYR A 14 4.197 -3.443 2.976 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.695 -1.851 4.562 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.185 -1.731 5.443 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.881 -4.229 5.356 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.116 -3.505 5.409 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.253 -6.488 6.312 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.490 -5.766 6.367 1.00 0.00 H new ATOM 0 HH TYR A 14 6.563 -7.674 7.071 1.00 0.00 H new ATOM 202 N GLN A 15 2.020 -1.154 3.882 1.00 0.00 N ATOM 203 CA GLN A 15 0.573 -0.928 4.146 1.00 0.00 C ATOM 204 C GLN A 15 -0.225 -1.344 2.916 1.00 0.00 C ATOM 205 O GLN A 15 -1.240 -2.006 3.015 1.00 0.00 O ATOM 206 CB GLN A 15 0.323 0.553 4.446 1.00 0.00 C ATOM 207 CG GLN A 15 -1.148 0.765 4.811 1.00 0.00 C ATOM 208 CD GLN A 15 -1.616 2.119 4.271 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.816 3.007 4.052 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.887 2.316 4.048 1.00 0.00 N ATOM 0 H GLN A 15 2.590 -0.309 3.853 1.00 0.00 H new ATOM 0 HA GLN A 15 0.261 -1.520 5.007 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.962 0.881 5.266 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.583 1.159 3.578 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.757 -0.036 4.392 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.274 0.729 5.893 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.559 1.571 4.232 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.209 3.215 3.690 1.00 0.00 H new ATOM 219 N LEU A 16 0.232 -0.973 1.756 1.00 0.00 N ATOM 220 CA LEU A 16 -0.501 -1.362 0.521 1.00 0.00 C ATOM 221 C LEU A 16 -0.280 -2.849 0.272 1.00 0.00 C ATOM 222 O LEU A 16 -1.101 -3.515 -0.323 1.00 0.00 O ATOM 223 CB LEU A 16 -0.033 -0.509 -0.680 1.00 0.00 C ATOM 224 CG LEU A 16 1.135 -1.158 -1.445 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.663 -2.391 -2.215 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.676 -0.152 -2.461 1.00 0.00 C ATOM 0 H LEU A 16 1.076 -0.420 1.608 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.568 -1.178 0.646 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.870 -0.357 -1.362 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.272 0.476 -0.325 1.00 0.00 H new ATOM 0 HG LEU A 16 1.900 -1.450 -0.725 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.506 -2.832 -2.747 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.253 -3.121 -1.517 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.106 -2.101 -2.930 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.504 -0.599 -3.010 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.884 0.122 -3.158 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.025 0.739 -1.940 1.00 0.00 H new ATOM 238 N GLU A 17 0.817 -3.381 0.729 1.00 0.00 N ATOM 239 CA GLU A 17 1.068 -4.831 0.520 1.00 0.00 C ATOM 240 C GLU A 17 -0.038 -5.613 1.219 1.00 0.00 C ATOM 241 O GLU A 17 -0.445 -6.671 0.780 1.00 0.00 O ATOM 242 CB GLU A 17 2.427 -5.217 1.107 1.00 0.00 C ATOM 243 CG GLU A 17 2.843 -6.586 0.565 1.00 0.00 C ATOM 244 CD GLU A 17 3.842 -7.233 1.525 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.759 -6.956 2.711 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.676 -7.993 1.059 1.00 0.00 O ATOM 0 H GLU A 17 1.546 -2.878 1.235 1.00 0.00 H new ATOM 0 HA GLU A 17 1.075 -5.059 -0.546 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.174 -4.468 0.846 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.371 -5.246 2.195 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.967 -7.225 0.450 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.290 -6.477 -0.423 1.00 0.00 H new ATOM 253 N ASN A 18 -0.542 -5.080 2.291 1.00 0.00 N ATOM 254 CA ASN A 18 -1.644 -5.759 3.021 1.00 0.00 C ATOM 255 C ASN A 18 -2.887 -5.759 2.131 1.00 0.00 C ATOM 256 O ASN A 18 -3.837 -6.480 2.359 1.00 0.00 O ATOM 257 CB ASN A 18 -1.941 -4.991 4.304 1.00 0.00 C ATOM 258 CG ASN A 18 -1.626 -5.873 5.515 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.907 -5.468 6.406 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.137 -7.072 5.584 1.00 0.00 N ATOM 0 H ASN A 18 -0.236 -4.196 2.697 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.360 -6.782 3.268 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.345 -4.079 4.340 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.988 -4.688 4.324 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.932 -7.668 6.386 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.741 -7.413 4.836 1.00 0.00 H new ATOM 267 N TYR A 19 -2.875 -4.940 1.114 1.00 0.00 N ATOM 268 CA TYR A 19 -4.035 -4.853 0.180 1.00 0.00 C ATOM 269 C TYR A 19 -4.256 -6.187 -0.542 1.00 0.00 C ATOM 270 O TYR A 19 -5.174 -6.316 -1.322 1.00 0.00 O ATOM 271 CB TYR A 19 -3.757 -3.778 -0.877 1.00 0.00 C ATOM 272 CG TYR A 19 -3.659 -2.411 -0.234 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.772 -2.268 1.156 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.462 -1.282 -1.040 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.688 -0.997 1.738 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.379 -0.011 -0.457 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.492 0.132 0.931 1.00 0.00 C ATOM 278 OH TYR A 19 -3.411 1.384 1.504 1.00 0.00 O ATOM 0 H TYR A 19 -2.099 -4.318 0.887 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.923 -4.605 0.762 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.829 -4.007 -1.401 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.552 -3.779 -1.622 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.924 -3.138 1.778 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.374 -1.392 -2.111 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.774 -0.887 2.809 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.228 0.859 -1.079 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.498 2.069 0.808 1.00 0.00 H new ATOM 288 N CYS A 20 -3.422 -7.170 -0.319 1.00 0.00 N ATOM 289 CA CYS A 20 -3.608 -8.470 -1.027 1.00 0.00 C ATOM 290 C CYS A 20 -5.040 -8.976 -0.854 1.00 0.00 C ATOM 291 O CYS A 20 -5.928 -8.265 -0.429 1.00 0.00 O ATOM 292 CB CYS A 20 -2.654 -9.517 -0.466 1.00 0.00 C ATOM 293 SG CYS A 20 -2.048 -10.540 -1.828 1.00 0.00 S ATOM 0 H CYS A 20 -2.626 -7.129 0.318 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.402 -8.307 -2.085 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.820 -9.034 0.043 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.164 -10.135 0.273 1.00 0.00 H new ATOM 298 N ASN A 21 -5.258 -10.214 -1.181 1.00 0.00 N ATOM 299 CA ASN A 21 -6.624 -10.797 -1.048 1.00 0.00 C ATOM 300 C ASN A 21 -6.545 -12.108 -0.263 1.00 0.00 C ATOM 301 O ASN A 21 -6.802 -12.077 0.928 1.00 0.00 O ATOM 302 CB ASN A 21 -7.192 -11.074 -2.442 1.00 0.00 C ATOM 303 CG ASN A 21 -8.666 -10.665 -2.486 1.00 0.00 C ATOM 304 OD1 ASN A 21 -9.393 -10.769 -1.408 1.00 0.00 O flip ATOM 305 ND2 ASN A 21 -9.161 -10.247 -3.514 1.00 0.00 N flip ATOM 306 OXT ASN A 21 -6.231 -13.120 -0.868 1.00 0.00 O ATOM 0 H ASN A 21 -4.548 -10.854 -1.537 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.271 -10.096 -0.520 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.628 -10.520 -3.192 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.090 -12.132 -2.684 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.593 -10.165 -4.357 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.145 -9.978 -3.534 1.00 0.00 H new ATOM 314 N PHE B 1 5.346 0.850 -6.775 1.00 0.00 N ATOM 315 CA PHE B 1 5.023 1.568 -5.508 1.00 0.00 C ATOM 316 C PHE B 1 6.083 2.640 -5.241 1.00 0.00 C ATOM 317 O PHE B 1 7.082 2.392 -4.594 1.00 0.00 O ATOM 318 CB PHE B 1 4.997 0.570 -4.347 1.00 0.00 C ATOM 319 CG PHE B 1 6.022 -0.514 -4.586 1.00 0.00 C ATOM 320 CD1 PHE B 1 5.685 -1.640 -5.349 1.00 0.00 C ATOM 321 CD2 PHE B 1 7.309 -0.397 -4.041 1.00 0.00 C ATOM 322 CE1 PHE B 1 6.634 -2.648 -5.569 1.00 0.00 C ATOM 323 CE2 PHE B 1 8.257 -1.405 -4.261 1.00 0.00 C ATOM 324 CZ PHE B 1 7.921 -2.530 -5.025 1.00 0.00 C ATOM 0 H1 PHE B 1 5.121 -0.160 -6.669 1.00 0.00 H new ATOM 0 H2 PHE B 1 4.784 1.250 -7.554 1.00 0.00 H new ATOM 0 H3 PHE B 1 6.358 0.959 -6.987 1.00 0.00 H new ATOM 0 HA PHE B 1 4.046 2.042 -5.599 1.00 0.00 H new ATOM 0 HB2 PHE B 1 5.208 1.083 -3.409 1.00 0.00 H new ATOM 0 HB3 PHE B 1 4.004 0.131 -4.254 1.00 0.00 H new ATOM 0 HD1 PHE B 1 4.694 -1.731 -5.768 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.569 0.470 -3.452 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.374 -3.515 -6.157 1.00 0.00 H new ATOM 0 HE2 PHE B 1 9.248 -1.315 -3.841 1.00 0.00 H new ATOM 0 HZ PHE B 1 8.653 -3.306 -5.195 1.00 0.00 H new ATOM 336 N VAL B 2 5.874 3.831 -5.733 1.00 0.00 N ATOM 337 CA VAL B 2 6.867 4.919 -5.508 1.00 0.00 C ATOM 338 C VAL B 2 6.300 5.931 -4.505 1.00 0.00 C ATOM 339 O VAL B 2 5.170 5.821 -4.073 1.00 0.00 O ATOM 340 CB VAL B 2 7.159 5.616 -6.840 1.00 0.00 C ATOM 341 CG1 VAL B 2 5.989 6.529 -7.213 1.00 0.00 C ATOM 342 CG2 VAL B 2 8.436 6.449 -6.712 1.00 0.00 C ATOM 0 H VAL B 2 5.057 4.097 -6.282 1.00 0.00 H new ATOM 0 HA VAL B 2 7.790 4.499 -5.108 1.00 0.00 H new ATOM 0 HB VAL B 2 7.291 4.864 -7.618 1.00 0.00 H new ATOM 0 HG11 VAL B 2 6.201 7.023 -8.161 1.00 0.00 H new ATOM 0 HG12 VAL B 2 5.080 5.935 -7.308 1.00 0.00 H new ATOM 0 HG13 VAL B 2 5.852 7.280 -6.435 1.00 0.00 H new ATOM 0 HG21 VAL B 2 8.644 6.945 -7.660 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.305 7.199 -5.932 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.271 5.798 -6.453 1.00 0.00 H new ATOM 352 N ASN B 3 7.072 6.919 -4.134 1.00 0.00 N ATOM 353 CA ASN B 3 6.565 7.933 -3.160 1.00 0.00 C ATOM 354 C ASN B 3 6.060 9.161 -3.920 1.00 0.00 C ATOM 355 O ASN B 3 6.655 10.220 -3.877 1.00 0.00 O ATOM 356 CB ASN B 3 7.675 8.360 -2.186 1.00 0.00 C ATOM 357 CG ASN B 3 8.982 7.624 -2.501 1.00 0.00 C ATOM 358 OD1 ASN B 3 8.981 6.321 -2.571 1.00 0.00 O flip ATOM 359 ND2 ASN B 3 10.012 8.241 -2.686 1.00 0.00 N flip ATOM 0 H ASN B 3 8.027 7.068 -4.461 1.00 0.00 H new ATOM 0 HA ASN B 3 5.752 7.486 -2.588 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.832 9.436 -2.254 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.369 8.147 -1.162 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.013 9.260 -2.631 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.876 7.741 -2.896 1.00 0.00 H new ATOM 366 N GLN B 4 4.962 9.027 -4.610 1.00 0.00 N ATOM 367 CA GLN B 4 4.405 10.180 -5.370 1.00 0.00 C ATOM 368 C GLN B 4 2.929 9.912 -5.662 1.00 0.00 C ATOM 369 O GLN B 4 2.541 9.682 -6.791 1.00 0.00 O ATOM 370 CB GLN B 4 5.168 10.343 -6.687 1.00 0.00 C ATOM 371 CG GLN B 4 5.550 11.812 -6.882 1.00 0.00 C ATOM 372 CD GLN B 4 6.926 12.064 -6.265 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.098 12.980 -5.486 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.923 11.284 -6.583 1.00 0.00 N ATOM 0 H GLN B 4 4.424 8.163 -4.680 1.00 0.00 H new ATOM 0 HA GLN B 4 4.506 11.093 -4.784 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.064 9.722 -6.679 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.552 10.003 -7.520 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.565 12.058 -7.944 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.806 12.458 -6.416 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.780 10.514 -7.237 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.845 11.444 -6.177 1.00 0.00 H new ATOM 383 N HIS B 5 2.103 9.931 -4.651 1.00 0.00 N ATOM 384 CA HIS B 5 0.656 9.664 -4.869 1.00 0.00 C ATOM 385 C HIS B 5 0.500 8.287 -5.514 1.00 0.00 C ATOM 386 O HIS B 5 1.423 7.759 -6.101 1.00 0.00 O ATOM 387 CB HIS B 5 0.072 10.732 -5.795 1.00 0.00 C ATOM 388 CG HIS B 5 0.193 12.084 -5.146 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.327 12.853 -5.297 1.00 0.00 N ATOM 390 CD2 HIS B 5 -0.677 12.786 -4.358 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.119 13.984 -4.607 1.00 0.00 C ATOM 392 NE2 HIS B 5 -0.094 13.989 -4.017 1.00 0.00 N ATOM 0 H HIS B 5 2.369 10.120 -3.685 1.00 0.00 H new ATOM 0 HA HIS B 5 0.127 9.689 -3.916 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.598 10.727 -6.750 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.974 10.511 -6.007 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -1.658 12.454 -4.053 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.834 14.790 -4.533 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -0.496 14.728 -3.440 1.00 0.00 H new ATOM 400 N LEU B 6 -0.654 7.696 -5.411 1.00 0.00 N ATOM 401 CA LEU B 6 -0.850 6.352 -6.022 1.00 0.00 C ATOM 402 C LEU B 6 -2.298 6.197 -6.473 1.00 0.00 C ATOM 403 O LEU B 6 -2.586 6.053 -7.644 1.00 0.00 O ATOM 404 CB LEU B 6 -0.522 5.271 -4.989 1.00 0.00 C ATOM 405 CG LEU B 6 0.970 5.311 -4.656 1.00 0.00 C ATOM 406 CD1 LEU B 6 1.186 6.150 -3.396 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.476 3.886 -4.412 1.00 0.00 C ATOM 0 H LEU B 6 -1.468 8.082 -4.933 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.191 6.249 -6.884 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -1.110 5.428 -4.085 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.791 4.289 -5.378 1.00 0.00 H new ATOM 0 HG LEU B 6 1.518 5.754 -5.488 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.249 6.180 -3.157 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.824 7.164 -3.567 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.639 5.705 -2.565 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.539 3.913 -4.175 1.00 0.00 H new ATOM 0 HD22 LEU B 6 0.929 3.443 -3.579 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.320 3.286 -5.308 1.00 0.00 H new ATOM 419 N CYS B 7 -3.201 6.211 -5.545 1.00 0.00 N ATOM 420 CA CYS B 7 -4.641 6.048 -5.892 1.00 0.00 C ATOM 421 C CYS B 7 -4.899 4.592 -6.267 1.00 0.00 C ATOM 422 O CYS B 7 -4.040 3.744 -6.135 1.00 0.00 O ATOM 423 CB CYS B 7 -5.006 6.949 -7.077 1.00 0.00 C ATOM 424 SG CYS B 7 -4.406 8.627 -6.773 1.00 0.00 S ATOM 0 H CYS B 7 -3.008 6.329 -4.550 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.251 6.329 -5.034 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.567 6.556 -7.994 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -6.087 6.959 -7.220 1.00 0.00 H new ATOM 429 N GLY B 8 -6.077 4.294 -6.736 1.00 0.00 N ATOM 430 CA GLY B 8 -6.391 2.891 -7.120 1.00 0.00 C ATOM 431 C GLY B 8 -5.368 2.395 -8.145 1.00 0.00 C ATOM 432 O GLY B 8 -4.737 1.376 -7.957 1.00 0.00 O ATOM 0 H GLY B 8 -6.836 4.962 -6.870 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.376 2.251 -6.238 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.396 2.835 -7.538 1.00 0.00 H new ATOM 436 N SER B 9 -5.207 3.102 -9.231 1.00 0.00 N ATOM 437 CA SER B 9 -4.235 2.662 -10.275 1.00 0.00 C ATOM 438 C SER B 9 -2.911 2.238 -9.634 1.00 0.00 C ATOM 439 O SER B 9 -2.628 1.063 -9.514 1.00 0.00 O ATOM 440 CB SER B 9 -3.983 3.805 -11.254 1.00 0.00 C ATOM 441 OG SER B 9 -4.139 5.046 -10.579 1.00 0.00 O ATOM 0 H SER B 9 -5.707 3.966 -9.441 1.00 0.00 H new ATOM 0 HA SER B 9 -4.657 1.808 -10.805 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.978 3.728 -11.670 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.679 3.743 -12.090 1.00 0.00 H new ATOM 0 HG SER B 9 -3.976 5.782 -11.205 1.00 0.00 H new ATOM 447 N ASP B 10 -2.090 3.181 -9.238 1.00 0.00 N ATOM 448 CA ASP B 10 -0.779 2.813 -8.621 1.00 0.00 C ATOM 449 C ASP B 10 -0.977 1.632 -7.682 1.00 0.00 C ATOM 450 O ASP B 10 -0.214 0.689 -7.682 1.00 0.00 O ATOM 451 CB ASP B 10 -0.212 4.000 -7.841 1.00 0.00 C ATOM 452 CG ASP B 10 0.972 4.595 -8.605 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.909 3.860 -8.873 1.00 0.00 O ATOM 454 OD2 ASP B 10 0.922 5.776 -8.908 1.00 0.00 O ATOM 0 H ASP B 10 -2.270 4.182 -9.315 1.00 0.00 H new ATOM 0 HA ASP B 10 -0.077 2.541 -9.409 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.983 4.757 -7.698 1.00 0.00 H new ATOM 0 HB3 ASP B 10 0.106 3.678 -6.849 1.00 0.00 H new ATOM 459 N LEU B 11 -2.011 1.663 -6.898 1.00 0.00 N ATOM 460 CA LEU B 11 -2.269 0.521 -5.983 1.00 0.00 C ATOM 461 C LEU B 11 -2.271 -0.748 -6.828 1.00 0.00 C ATOM 462 O LEU B 11 -1.308 -1.485 -6.854 1.00 0.00 O ATOM 463 CB LEU B 11 -3.629 0.717 -5.287 1.00 0.00 C ATOM 464 CG LEU B 11 -3.441 1.423 -3.927 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.244 2.371 -3.981 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.689 2.244 -3.585 1.00 0.00 C ATOM 0 H LEU B 11 -2.687 2.425 -6.849 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.504 0.453 -5.210 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -4.288 1.308 -5.923 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.111 -0.249 -5.139 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.274 0.658 -3.169 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.124 2.861 -3.015 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.342 1.805 -4.215 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.410 3.124 -4.752 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.547 2.738 -2.624 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.854 2.994 -4.358 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.555 1.584 -3.529 1.00 0.00 H new ATOM 478 N VAL B 12 -3.339 -0.990 -7.530 1.00 0.00 N ATOM 479 CA VAL B 12 -3.413 -2.206 -8.411 1.00 0.00 C ATOM 480 C VAL B 12 -2.046 -2.415 -9.070 1.00 0.00 C ATOM 481 O VAL B 12 -1.612 -3.529 -9.294 1.00 0.00 O ATOM 482 CB VAL B 12 -4.528 -2.053 -9.494 1.00 0.00 C ATOM 483 CG1 VAL B 12 -5.216 -0.696 -9.382 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.952 -2.172 -10.915 1.00 0.00 C ATOM 0 H VAL B 12 -4.172 -0.401 -7.538 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.670 -3.075 -7.805 1.00 0.00 H new ATOM 0 HB VAL B 12 -5.244 -2.855 -9.317 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.988 -0.615 -10.147 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.671 -0.599 -8.396 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.481 0.097 -9.522 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.755 -2.061 -11.644 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.208 -1.391 -11.073 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.484 -3.149 -11.037 1.00 0.00 H new ATOM 494 N GLU B 13 -1.362 -1.347 -9.369 1.00 0.00 N ATOM 495 CA GLU B 13 -0.020 -1.474 -9.997 1.00 0.00 C ATOM 496 C GLU B 13 0.947 -2.016 -8.950 1.00 0.00 C ATOM 497 O GLU B 13 1.435 -3.123 -9.055 1.00 0.00 O ATOM 498 CB GLU B 13 0.458 -0.103 -10.481 1.00 0.00 C ATOM 499 CG GLU B 13 -0.567 0.478 -11.459 1.00 0.00 C ATOM 500 CD GLU B 13 0.161 1.049 -12.678 1.00 0.00 C ATOM 501 OE1 GLU B 13 0.395 0.297 -13.609 1.00 0.00 O ATOM 502 OE2 GLU B 13 0.475 2.228 -12.659 1.00 0.00 O ATOM 0 H GLU B 13 -1.676 -0.390 -9.205 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.068 -2.149 -10.852 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.589 0.569 -9.633 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.429 -0.195 -10.967 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.269 -0.296 -11.770 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.150 1.259 -10.971 1.00 0.00 H new ATOM 509 N ALA B 14 1.203 -1.260 -7.919 1.00 0.00 N ATOM 510 CA ALA B 14 2.106 -1.759 -6.855 1.00 0.00 C ATOM 511 C ALA B 14 1.539 -3.089 -6.381 1.00 0.00 C ATOM 512 O ALA B 14 2.201 -4.107 -6.366 1.00 0.00 O ATOM 513 CB ALA B 14 2.129 -0.761 -5.695 1.00 0.00 C ATOM 0 H ALA B 14 0.826 -0.324 -7.771 1.00 0.00 H new ATOM 0 HA ALA B 14 3.124 -1.880 -7.225 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.793 -1.128 -4.912 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.488 0.204 -6.052 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.122 -0.647 -5.293 1.00 0.00 H new ATOM 519 N LEU B 15 0.294 -3.070 -6.022 1.00 0.00 N ATOM 520 CA LEU B 15 -0.389 -4.311 -5.568 1.00 0.00 C ATOM 521 C LEU B 15 -0.055 -5.445 -6.532 1.00 0.00 C ATOM 522 O LEU B 15 0.144 -6.577 -6.140 1.00 0.00 O ATOM 523 CB LEU B 15 -1.906 -4.085 -5.573 1.00 0.00 C ATOM 524 CG LEU B 15 -2.360 -3.516 -4.228 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.766 -2.119 -4.028 1.00 0.00 C ATOM 526 CD2 LEU B 15 -3.884 -3.413 -4.217 1.00 0.00 C ATOM 0 H LEU B 15 -0.292 -2.235 -6.023 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.056 -4.566 -4.562 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.176 -3.399 -6.376 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.420 -5.025 -5.770 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.022 -4.173 -3.427 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.093 -1.719 -3.068 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.678 -2.181 -4.044 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.104 -1.462 -4.829 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.214 -3.008 -3.261 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.210 -2.754 -5.022 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.317 -4.403 -4.361 1.00 0.00 H new ATOM 538 N TYR B 16 0.002 -5.142 -7.796 1.00 0.00 N ATOM 539 CA TYR B 16 0.317 -6.188 -8.808 1.00 0.00 C ATOM 540 C TYR B 16 1.742 -6.693 -8.600 1.00 0.00 C ATOM 541 O TYR B 16 2.097 -7.776 -9.020 1.00 0.00 O ATOM 542 CB TYR B 16 0.193 -5.591 -10.210 1.00 0.00 C ATOM 543 CG TYR B 16 -1.139 -5.977 -10.802 1.00 0.00 C ATOM 544 CD1 TYR B 16 -1.563 -7.312 -10.761 1.00 0.00 C ATOM 545 CD2 TYR B 16 -1.952 -5.002 -11.392 1.00 0.00 C ATOM 546 CE1 TYR B 16 -2.800 -7.671 -11.311 1.00 0.00 C ATOM 547 CE2 TYR B 16 -3.190 -5.360 -11.941 1.00 0.00 C ATOM 548 CZ TYR B 16 -3.615 -6.694 -11.901 1.00 0.00 C ATOM 549 OH TYR B 16 -4.834 -7.047 -12.443 1.00 0.00 O ATOM 0 H TYR B 16 -0.157 -4.209 -8.176 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.381 -7.018 -8.698 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.282 -4.506 -10.164 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.003 -5.951 -10.844 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.936 -8.064 -10.305 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.625 -3.973 -11.424 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.126 -8.700 -11.281 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.817 -4.607 -12.395 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.272 -6.251 -12.810 1.00 0.00 H new ATOM 559 N LEU B 17 2.563 -5.911 -7.963 1.00 0.00 N ATOM 560 CA LEU B 17 3.970 -6.336 -7.735 1.00 0.00 C ATOM 561 C LEU B 17 4.155 -6.745 -6.281 1.00 0.00 C ATOM 562 O LEU B 17 4.947 -7.610 -5.962 1.00 0.00 O ATOM 563 CB LEU B 17 4.903 -5.175 -8.064 1.00 0.00 C ATOM 564 CG LEU B 17 4.351 -4.432 -9.276 1.00 0.00 C ATOM 565 CD1 LEU B 17 5.325 -3.331 -9.691 1.00 0.00 C ATOM 566 CD2 LEU B 17 4.174 -5.422 -10.428 1.00 0.00 C ATOM 0 H LEU B 17 2.321 -4.993 -7.589 1.00 0.00 H new ATOM 0 HA LEU B 17 4.202 -7.186 -8.376 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.982 -4.501 -7.211 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.907 -5.545 -8.272 1.00 0.00 H new ATOM 0 HG LEU B 17 3.390 -3.982 -9.026 1.00 0.00 H new ATOM 0 HD11 LEU B 17 4.928 -2.802 -10.557 1.00 0.00 H new ATOM 0 HD12 LEU B 17 5.455 -2.631 -8.866 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.288 -3.774 -9.946 1.00 0.00 H new ATOM 0 HD21 LEU B 17 3.779 -4.899 -11.299 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.138 -5.867 -10.677 1.00 0.00 H new ATOM 0 HD23 LEU B 17 3.479 -6.207 -10.130 1.00 0.00 H new ATOM 578 N VAL B 18 3.431 -6.133 -5.394 1.00 0.00 N ATOM 579 CA VAL B 18 3.572 -6.494 -3.961 1.00 0.00 C ATOM 580 C VAL B 18 2.993 -7.891 -3.744 1.00 0.00 C ATOM 581 O VAL B 18 3.497 -8.675 -2.964 1.00 0.00 O ATOM 582 CB VAL B 18 2.825 -5.476 -3.091 1.00 0.00 C ATOM 583 CG1 VAL B 18 3.099 -4.063 -3.606 1.00 0.00 C ATOM 584 CG2 VAL B 18 1.321 -5.749 -3.152 1.00 0.00 C ATOM 0 H VAL B 18 2.750 -5.401 -5.597 1.00 0.00 H new ATOM 0 HA VAL B 18 4.625 -6.486 -3.681 1.00 0.00 H new ATOM 0 HB VAL B 18 3.171 -5.565 -2.061 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.567 -3.341 -2.987 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.169 -3.861 -3.562 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.756 -3.979 -4.637 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.794 -5.023 -2.532 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.977 -5.664 -4.183 1.00 0.00 H new ATOM 0 HG23 VAL B 18 1.119 -6.755 -2.784 1.00 0.00 H new ATOM 594 N CYS B 19 1.942 -8.204 -4.443 1.00 0.00 N ATOM 595 CA CYS B 19 1.317 -9.547 -4.306 1.00 0.00 C ATOM 596 C CYS B 19 0.375 -9.780 -5.495 1.00 0.00 C ATOM 597 O CYS B 19 -0.625 -10.462 -5.400 1.00 0.00 O ATOM 598 CB CYS B 19 0.585 -9.637 -2.950 1.00 0.00 C ATOM 599 SG CYS B 19 -1.174 -9.221 -3.085 1.00 0.00 S ATOM 0 H CYS B 19 1.484 -7.582 -5.110 1.00 0.00 H new ATOM 0 HA CYS B 19 2.074 -10.332 -4.319 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.687 -10.646 -2.551 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.061 -8.963 -2.238 1.00 0.00 H new ATOM 604 N GLY B 20 0.710 -9.211 -6.623 1.00 0.00 N ATOM 605 CA GLY B 20 -0.135 -9.376 -7.839 1.00 0.00 C ATOM 606 C GLY B 20 -0.433 -10.859 -8.077 1.00 0.00 C ATOM 607 O GLY B 20 -0.123 -11.704 -7.263 1.00 0.00 O ATOM 0 H GLY B 20 1.541 -8.634 -6.753 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.068 -8.824 -7.721 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.376 -8.956 -8.706 1.00 0.00 H new ATOM 611 N GLU B 21 -1.042 -11.174 -9.186 1.00 0.00 N ATOM 612 CA GLU B 21 -1.381 -12.597 -9.486 1.00 0.00 C ATOM 613 C GLU B 21 -2.521 -13.040 -8.578 1.00 0.00 C ATOM 614 O GLU B 21 -3.564 -13.461 -9.038 1.00 0.00 O ATOM 615 CB GLU B 21 -0.162 -13.494 -9.259 1.00 0.00 C ATOM 616 CG GLU B 21 -0.463 -14.897 -9.790 1.00 0.00 C ATOM 617 CD GLU B 21 -0.060 -15.937 -8.742 1.00 0.00 C ATOM 618 OE1 GLU B 21 1.078 -15.899 -8.306 1.00 0.00 O ATOM 619 OE2 GLU B 21 -0.897 -16.754 -8.394 1.00 0.00 O ATOM 0 H GLU B 21 -1.322 -10.504 -9.903 1.00 0.00 H new ATOM 0 HA GLU B 21 -1.685 -12.681 -10.529 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.709 -13.079 -9.767 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.079 -13.538 -8.197 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -1.524 -14.990 -10.021 1.00 0.00 H new ATOM 0 HG3 GLU B 21 0.081 -15.071 -10.718 1.00 0.00 H new ATOM 626 N ARG B 22 -2.349 -12.921 -7.292 1.00 0.00 N ATOM 627 CA ARG B 22 -3.443 -13.305 -6.366 1.00 0.00 C ATOM 628 C ARG B 22 -4.615 -12.342 -6.575 1.00 0.00 C ATOM 629 O ARG B 22 -5.679 -12.515 -6.016 1.00 0.00 O ATOM 630 CB ARG B 22 -2.948 -13.207 -4.920 1.00 0.00 C ATOM 631 CG ARG B 22 -2.662 -14.610 -4.379 1.00 0.00 C ATOM 632 CD ARG B 22 -1.187 -14.710 -3.985 1.00 0.00 C ATOM 633 NE ARG B 22 -1.061 -14.623 -2.502 1.00 0.00 N ATOM 634 CZ ARG B 22 0.071 -14.259 -1.966 1.00 0.00 C ATOM 635 NH1 ARG B 22 0.626 -13.130 -2.314 1.00 0.00 N ATOM 636 NH2 ARG B 22 0.649 -15.025 -1.081 1.00 0.00 N ATOM 0 H ARG B 22 -1.500 -12.575 -6.845 1.00 0.00 H new ATOM 0 HA ARG B 22 -3.760 -14.329 -6.564 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -2.045 -12.598 -4.874 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -3.697 -12.713 -4.301 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -3.295 -14.815 -3.516 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -2.900 -15.359 -5.134 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.767 -15.651 -4.342 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.619 -13.908 -4.457 1.00 0.00 H new ATOM 0 HE ARG B 22 -1.859 -14.848 -1.908 1.00 0.00 H new ATOM 0 HH11 ARG B 22 0.174 -12.532 -3.006 1.00 0.00 H new ATOM 0 HH12 ARG B 22 1.511 -12.846 -1.894 1.00 0.00 H new ATOM 0 HH21 ARG B 22 0.215 -15.907 -0.809 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.534 -14.741 -0.661 1.00 0.00 H new ATOM 650 N GLY B 23 -4.425 -11.323 -7.380 1.00 0.00 N ATOM 651 CA GLY B 23 -5.527 -10.351 -7.623 1.00 0.00 C ATOM 652 C GLY B 23 -5.488 -9.248 -6.563 1.00 0.00 C ATOM 653 O GLY B 23 -5.960 -8.152 -6.786 1.00 0.00 O ATOM 0 H GLY B 23 -3.555 -11.127 -7.876 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -5.428 -9.916 -8.618 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -6.489 -10.863 -7.593 1.00 0.00 H new ATOM 657 N PHE B 24 -4.935 -9.536 -5.411 1.00 0.00 N ATOM 658 CA PHE B 24 -4.867 -8.515 -4.323 1.00 0.00 C ATOM 659 C PHE B 24 -6.217 -7.799 -4.209 1.00 0.00 C ATOM 660 O PHE B 24 -7.181 -8.169 -4.848 1.00 0.00 O ATOM 661 CB PHE B 24 -3.745 -7.510 -4.613 1.00 0.00 C ATOM 662 CG PHE B 24 -4.044 -6.740 -5.875 1.00 0.00 C ATOM 663 CD1 PHE B 24 -4.961 -5.682 -5.853 1.00 0.00 C ATOM 664 CD2 PHE B 24 -3.396 -7.082 -7.070 1.00 0.00 C ATOM 665 CE1 PHE B 24 -5.231 -4.964 -7.027 1.00 0.00 C ATOM 666 CE2 PHE B 24 -3.667 -6.365 -8.243 1.00 0.00 C ATOM 667 CZ PHE B 24 -4.583 -5.306 -8.222 1.00 0.00 C ATOM 0 H PHE B 24 -4.526 -10.440 -5.177 1.00 0.00 H new ATOM 0 HA PHE B 24 -4.648 -9.008 -3.376 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.639 -6.821 -3.775 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -2.795 -8.035 -4.716 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.460 -5.419 -4.932 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.688 -7.898 -7.087 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.938 -4.148 -7.010 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.169 -6.629 -9.164 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.790 -4.753 -9.126 1.00 0.00 H new ATOM 677 N PHE B 25 -6.310 -6.793 -3.381 1.00 0.00 N ATOM 678 CA PHE B 25 -7.616 -6.093 -3.229 1.00 0.00 C ATOM 679 C PHE B 25 -7.417 -4.702 -2.598 1.00 0.00 C ATOM 680 O PHE B 25 -6.767 -4.551 -1.582 1.00 0.00 O ATOM 681 CB PHE B 25 -8.539 -6.976 -2.361 1.00 0.00 C ATOM 682 CG PHE B 25 -9.223 -6.170 -1.276 1.00 0.00 C ATOM 683 CD1 PHE B 25 -8.596 -5.997 -0.034 1.00 0.00 C ATOM 684 CD2 PHE B 25 -10.480 -5.598 -1.512 1.00 0.00 C ATOM 685 CE1 PHE B 25 -9.226 -5.252 0.971 1.00 0.00 C ATOM 686 CE2 PHE B 25 -11.110 -4.854 -0.505 1.00 0.00 C ATOM 687 CZ PHE B 25 -10.483 -4.680 0.736 1.00 0.00 C ATOM 0 H PHE B 25 -5.547 -6.430 -2.810 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.074 -5.937 -4.206 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.291 -7.448 -2.993 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.956 -7.777 -1.907 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.627 -6.438 0.148 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.963 -5.730 -2.469 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.742 -5.118 1.927 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.080 -4.414 -0.686 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.969 -4.105 1.511 1.00 0.00 H new ATOM 697 N TYR B 26 -8.011 -3.696 -3.181 1.00 0.00 N ATOM 698 CA TYR B 26 -7.915 -2.317 -2.622 1.00 0.00 C ATOM 699 C TYR B 26 -9.243 -1.616 -2.901 1.00 0.00 C ATOM 700 O TYR B 26 -9.949 -1.971 -3.824 1.00 0.00 O ATOM 701 CB TYR B 26 -6.768 -1.549 -3.284 1.00 0.00 C ATOM 702 CG TYR B 26 -7.093 -1.324 -4.737 1.00 0.00 C ATOM 703 CD1 TYR B 26 -7.030 -2.391 -5.639 1.00 0.00 C ATOM 704 CD2 TYR B 26 -7.469 -0.049 -5.181 1.00 0.00 C ATOM 705 CE1 TYR B 26 -7.340 -2.187 -6.989 1.00 0.00 C ATOM 706 CE2 TYR B 26 -7.781 0.156 -6.531 1.00 0.00 C ATOM 707 CZ TYR B 26 -7.718 -0.913 -7.436 1.00 0.00 C ATOM 708 OH TYR B 26 -8.026 -0.712 -8.765 1.00 0.00 O ATOM 0 H TYR B 26 -8.567 -3.773 -4.033 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.715 -2.356 -1.551 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.617 -0.594 -2.781 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.838 -2.109 -3.190 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.742 -3.373 -5.294 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.518 0.774 -4.483 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.288 -3.011 -7.686 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -8.070 1.138 -6.875 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.268 0.227 -8.906 1.00 0.00 H new ATOM 718 N THR B 27 -9.618 -0.650 -2.112 1.00 0.00 N ATOM 719 CA THR B 27 -10.929 0.010 -2.360 1.00 0.00 C ATOM 720 C THR B 27 -10.800 1.530 -2.291 1.00 0.00 C ATOM 721 O THR B 27 -9.726 2.075 -2.145 1.00 0.00 O ATOM 722 CB THR B 27 -11.922 -0.462 -1.301 1.00 0.00 C ATOM 723 OG1 THR B 27 -11.230 -0.703 -0.084 1.00 0.00 O ATOM 724 CG2 THR B 27 -12.591 -1.753 -1.775 1.00 0.00 C ATOM 0 H THR B 27 -9.085 -0.293 -1.319 1.00 0.00 H new ATOM 0 HA THR B 27 -11.276 -0.258 -3.358 1.00 0.00 H new ATOM 0 HB THR B 27 -12.682 0.303 -1.141 1.00 0.00 H new ATOM 0 HG1 THR B 27 -11.865 -1.005 0.599 1.00 0.00 H new ATOM 0 HG21 THR B 27 -13.301 -2.093 -1.021 1.00 0.00 H new ATOM 0 HG22 THR B 27 -13.117 -1.568 -2.711 1.00 0.00 H new ATOM 0 HG23 THR B 27 -11.832 -2.520 -1.931 1.00 0.00 H new