USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 348 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 161:sc= -0.301 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.01 X(o=-0.29,f=-0.65) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0555 X(o=-0.056,f=-0.066) USER MOD Single : A 9 SER OG : rot 180:sc= 0.329 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 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ -170:sc= 0.026 (180deg=-0.0808) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= -0.0353 K(o=-0.035,f=-0.65) USER MOD Single : B 5 HIS : no HD1:sc= -1.37 K(o=-1.4,f=-3.8!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0157 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot -89:sc= -3.31! USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -5.328 1.748 1.450 1.00 0.00 N ATOM 11 CA LEU A 2 -4.144 1.091 0.829 1.00 0.00 C ATOM 12 C LEU A 2 -3.606 1.968 -0.302 1.00 0.00 C ATOM 13 O LEU A 2 -2.772 2.827 -0.092 1.00 0.00 O ATOM 14 CB LEU A 2 -4.554 -0.276 0.269 1.00 0.00 C ATOM 15 CG LEU A 2 -3.435 -0.833 -0.619 1.00 0.00 C ATOM 16 CD1 LEU A 2 -2.079 -0.625 0.060 1.00 0.00 C ATOM 17 CD2 LEU A 2 -3.664 -2.330 -0.841 1.00 0.00 C ATOM 0 HA LEU A 2 -3.367 0.957 1.582 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.759 -0.967 1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.474 -0.182 -0.307 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.442 -0.311 -1.576 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.289 -1.023 -0.576 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -1.913 0.440 0.222 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.069 -1.144 1.019 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -2.870 -2.730 -1.472 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -3.658 -2.845 0.119 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.627 -2.482 -1.329 1.00 0.00 H new ATOM 29 N LEU A 3 -4.076 1.759 -1.502 1.00 0.00 N ATOM 30 CA LEU A 3 -3.589 2.583 -2.647 1.00 0.00 C ATOM 31 C LEU A 3 -3.572 4.058 -2.245 1.00 0.00 C ATOM 32 O LEU A 3 -2.840 4.853 -2.799 1.00 0.00 O ATOM 33 CB LEU A 3 -4.503 2.396 -3.865 1.00 0.00 C ATOM 34 CG LEU A 3 -5.911 2.005 -3.411 1.00 0.00 C ATOM 35 CD1 LEU A 3 -6.949 2.772 -4.233 1.00 0.00 C ATOM 36 CD2 LEU A 3 -6.111 0.503 -3.618 1.00 0.00 C ATOM 0 H LEU A 3 -4.775 1.055 -1.739 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.581 2.261 -2.908 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.542 3.318 -4.445 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.096 1.625 -4.520 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.032 2.250 -2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.951 2.491 -3.907 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.808 3.843 -4.089 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.829 2.529 -5.289 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.113 0.222 -3.295 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.989 0.262 -4.674 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.374 -0.046 -3.032 1.00 0.00 H new ATOM 48 N GLU A 4 -4.366 4.430 -1.285 1.00 0.00 N ATOM 49 CA GLU A 4 -4.381 5.853 -0.852 1.00 0.00 C ATOM 50 C GLU A 4 -3.022 6.204 -0.242 1.00 0.00 C ATOM 51 O GLU A 4 -2.660 7.359 -0.133 1.00 0.00 O ATOM 52 CB GLU A 4 -5.481 6.063 0.190 1.00 0.00 C ATOM 53 CG GLU A 4 -5.799 7.556 0.295 1.00 0.00 C ATOM 54 CD GLU A 4 -7.271 7.742 0.666 1.00 0.00 C ATOM 55 OE1 GLU A 4 -7.567 7.755 1.849 1.00 0.00 O ATOM 56 OE2 GLU A 4 -8.079 7.869 -0.241 1.00 0.00 O ATOM 0 H GLU A 4 -5.004 3.813 -0.782 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.576 6.495 -1.711 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.376 5.508 -0.092 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.159 5.679 1.158 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.162 8.022 1.047 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.587 8.051 -0.653 1.00 0.00 H new ATOM 63 N GLN A 5 -2.268 5.215 0.156 1.00 0.00 N ATOM 64 CA GLN A 5 -0.931 5.488 0.756 1.00 0.00 C ATOM 65 C GLN A 5 0.166 5.131 -0.248 1.00 0.00 C ATOM 66 O GLN A 5 1.257 5.665 -0.209 1.00 0.00 O ATOM 67 CB GLN A 5 -0.756 4.646 2.021 1.00 0.00 C ATOM 68 CG GLN A 5 -0.046 5.476 3.091 1.00 0.00 C ATOM 69 CD GLN A 5 -0.937 5.584 4.330 1.00 0.00 C ATOM 70 OE1 GLN A 5 -0.765 4.848 5.280 1.00 0.00 O ATOM 71 NE2 GLN A 5 -1.888 6.477 4.359 1.00 0.00 N ATOM 0 H GLN A 5 -2.521 4.229 0.091 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.860 6.546 1.010 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.728 4.315 2.388 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.177 3.750 1.797 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.905 5.013 3.354 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.179 6.470 2.705 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.032 7.095 3.560 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.488 6.557 5.180 1.00 0.00 H new ATOM 80 N CYS A 6 -0.116 4.230 -1.144 1.00 0.00 N ATOM 81 CA CYS A 6 0.907 3.831 -2.152 1.00 0.00 C ATOM 82 C CYS A 6 0.622 4.543 -3.475 1.00 0.00 C ATOM 83 O CYS A 6 1.518 4.823 -4.247 1.00 0.00 O ATOM 84 CB CYS A 6 0.849 2.317 -2.364 1.00 0.00 C ATOM 85 SG CYS A 6 0.571 1.496 -0.776 1.00 0.00 S ATOM 0 H CYS A 6 -1.013 3.750 -1.224 1.00 0.00 H new ATOM 0 HA CYS A 6 1.898 4.110 -1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.048 2.067 -3.060 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.780 1.965 -2.809 1.00 0.00 H new ATOM 90 N CYS A 7 -0.618 4.843 -3.739 1.00 0.00 N ATOM 91 CA CYS A 7 -0.964 5.542 -5.007 1.00 0.00 C ATOM 92 C CYS A 7 -0.834 7.050 -4.789 1.00 0.00 C ATOM 93 O CYS A 7 -0.664 7.813 -5.718 1.00 0.00 O ATOM 94 CB CYS A 7 -2.404 5.194 -5.401 1.00 0.00 C ATOM 95 SG CYS A 7 -2.706 5.555 -7.159 1.00 0.00 S ATOM 0 H CYS A 7 -1.409 4.634 -3.130 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.291 5.229 -5.805 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.593 4.139 -5.205 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.101 5.762 -4.785 1.00 0.00 H new ATOM 100 N HIS A 8 -0.905 7.480 -3.560 1.00 0.00 N ATOM 101 CA HIS A 8 -0.778 8.934 -3.267 1.00 0.00 C ATOM 102 C HIS A 8 0.656 9.229 -2.823 1.00 0.00 C ATOM 103 O HIS A 8 1.132 10.342 -2.922 1.00 0.00 O ATOM 104 CB HIS A 8 -1.747 9.312 -2.146 1.00 0.00 C ATOM 105 CG HIS A 8 -1.576 10.765 -1.802 1.00 0.00 C ATOM 106 ND1 HIS A 8 -1.403 11.180 -0.497 1.00 0.00 N ATOM 107 CD2 HIS A 8 -1.551 11.882 -2.592 1.00 0.00 C ATOM 108 CE1 HIS A 8 -1.280 12.514 -0.532 1.00 0.00 C ATOM 109 NE2 HIS A 8 -1.365 12.988 -1.791 1.00 0.00 N ATOM 0 H HIS A 8 -1.046 6.885 -2.744 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.014 9.514 -4.160 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.773 9.120 -2.458 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -1.561 8.695 -1.267 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -1.659 11.895 -3.666 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.131 13.133 0.341 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.304 13.962 -2.089 1.00 0.00 H new ATOM 117 N SER A 9 1.346 8.234 -2.335 1.00 0.00 N ATOM 118 CA SER A 9 2.750 8.445 -1.884 1.00 0.00 C ATOM 119 C SER A 9 3.580 7.201 -2.208 1.00 0.00 C ATOM 120 O SER A 9 3.298 6.484 -3.147 1.00 0.00 O ATOM 121 CB SER A 9 2.768 8.691 -0.376 1.00 0.00 C ATOM 122 OG SER A 9 4.029 9.230 -0.002 1.00 0.00 O ATOM 0 H SER A 9 0.996 7.282 -2.229 1.00 0.00 H new ATOM 0 HA SER A 9 3.172 9.308 -2.398 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.969 9.379 -0.099 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.585 7.759 0.158 1.00 0.00 H new ATOM 0 HG SER A 9 4.043 9.390 0.965 1.00 0.00 H new ATOM 128 N ILE A 10 4.601 6.939 -1.439 1.00 0.00 N ATOM 129 CA ILE A 10 5.447 5.741 -1.706 1.00 0.00 C ATOM 130 C ILE A 10 5.060 4.615 -0.745 1.00 0.00 C ATOM 131 O ILE A 10 4.622 4.853 0.363 1.00 0.00 O ATOM 132 CB ILE A 10 6.919 6.102 -1.505 1.00 0.00 C ATOM 133 CG1 ILE A 10 7.383 7.004 -2.652 1.00 0.00 C ATOM 134 CG2 ILE A 10 7.761 4.825 -1.492 1.00 0.00 C ATOM 135 CD1 ILE A 10 7.182 8.470 -2.264 1.00 0.00 C ATOM 0 H ILE A 10 4.886 7.502 -0.638 1.00 0.00 H new ATOM 0 HA ILE A 10 5.291 5.409 -2.732 1.00 0.00 H new ATOM 0 HB ILE A 10 7.038 6.626 -0.557 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.434 6.817 -2.874 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.821 6.776 -3.558 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.810 5.083 -1.349 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.431 4.180 -0.678 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.642 4.301 -2.440 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.513 9.111 -3.081 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.126 8.652 -2.064 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.764 8.693 -1.370 1.00 0.00 H new ATOM 147 N CYS A 11 5.220 3.387 -1.161 1.00 0.00 N ATOM 148 CA CYS A 11 4.863 2.247 -0.271 1.00 0.00 C ATOM 149 C CYS A 11 6.011 1.235 -0.254 1.00 0.00 C ATOM 150 O CYS A 11 6.819 1.183 -1.160 1.00 0.00 O ATOM 151 CB CYS A 11 3.593 1.571 -0.790 1.00 0.00 C ATOM 152 SG CYS A 11 2.209 1.958 0.312 1.00 0.00 S ATOM 0 H CYS A 11 5.582 3.125 -2.078 1.00 0.00 H new ATOM 0 HA CYS A 11 4.689 2.616 0.740 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.373 1.913 -1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.738 0.492 -0.843 1.00 0.00 H new ATOM 157 N SER A 12 6.092 0.431 0.771 1.00 0.00 N ATOM 158 CA SER A 12 7.189 -0.574 0.846 1.00 0.00 C ATOM 159 C SER A 12 6.603 -1.984 0.749 1.00 0.00 C ATOM 160 O SER A 12 5.513 -2.249 1.219 1.00 0.00 O ATOM 161 CB SER A 12 7.929 -0.421 2.174 1.00 0.00 C ATOM 162 OG SER A 12 7.032 0.079 3.156 1.00 0.00 O ATOM 0 H SER A 12 5.445 0.427 1.560 1.00 0.00 H new ATOM 0 HA SER A 12 7.883 -0.414 0.021 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.334 -1.382 2.491 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.774 0.258 2.057 1.00 0.00 H new ATOM 0 HG SER A 12 7.390 -0.104 4.050 1.00 0.00 H new ATOM 168 N LEU A 13 7.318 -2.892 0.142 1.00 0.00 N ATOM 169 CA LEU A 13 6.803 -4.286 0.015 1.00 0.00 C ATOM 170 C LEU A 13 6.455 -4.832 1.400 1.00 0.00 C ATOM 171 O LEU A 13 5.512 -5.581 1.564 1.00 0.00 O ATOM 172 CB LEU A 13 7.875 -5.168 -0.627 1.00 0.00 C ATOM 173 CG LEU A 13 7.420 -5.588 -2.026 1.00 0.00 C ATOM 174 CD1 LEU A 13 7.490 -4.386 -2.969 1.00 0.00 C ATOM 175 CD2 LEU A 13 8.337 -6.695 -2.548 1.00 0.00 C ATOM 0 H LEU A 13 8.236 -2.729 -0.271 1.00 0.00 H new ATOM 0 HA LEU A 13 5.909 -4.287 -0.609 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.819 -4.626 -0.687 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.053 -6.049 -0.011 1.00 0.00 H new ATOM 0 HG LEU A 13 6.394 -5.954 -1.979 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.166 -4.686 -3.965 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.839 -3.594 -2.598 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.516 -4.020 -3.016 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.014 -6.995 -3.545 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.362 -6.327 -2.594 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.290 -7.553 -1.877 1.00 0.00 H new ATOM 187 N TYR A 14 7.207 -4.462 2.399 1.00 0.00 N ATOM 188 CA TYR A 14 6.918 -4.958 3.774 1.00 0.00 C ATOM 189 C TYR A 14 5.549 -4.452 4.218 1.00 0.00 C ATOM 190 O TYR A 14 4.779 -5.160 4.836 1.00 0.00 O ATOM 191 CB TYR A 14 7.984 -4.434 4.735 1.00 0.00 C ATOM 192 CG TYR A 14 7.833 -5.111 6.076 1.00 0.00 C ATOM 193 CD1 TYR A 14 6.785 -4.745 6.931 1.00 0.00 C ATOM 194 CD2 TYR A 14 8.740 -6.105 6.465 1.00 0.00 C ATOM 195 CE1 TYR A 14 6.644 -5.372 8.175 1.00 0.00 C ATOM 196 CE2 TYR A 14 8.600 -6.732 7.711 1.00 0.00 C ATOM 197 CZ TYR A 14 7.552 -6.366 8.565 1.00 0.00 C ATOM 198 OH TYR A 14 7.413 -6.984 9.791 1.00 0.00 O ATOM 0 H TYR A 14 8.010 -3.837 2.323 1.00 0.00 H new ATOM 0 HA TYR A 14 6.924 -6.048 3.777 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.978 -4.624 4.330 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.887 -3.354 4.848 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.086 -3.979 6.630 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.547 -6.388 5.805 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.836 -5.090 8.834 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.300 -7.497 8.012 1.00 0.00 H new ATOM 0 HH TYR A 14 8.124 -7.649 9.905 1.00 0.00 H new ATOM 208 N GLN A 15 5.254 -3.227 3.913 1.00 0.00 N ATOM 209 CA GLN A 15 3.943 -2.644 4.319 1.00 0.00 C ATOM 210 C GLN A 15 2.810 -3.281 3.515 1.00 0.00 C ATOM 211 O GLN A 15 1.774 -3.631 4.047 1.00 0.00 O ATOM 212 CB GLN A 15 3.959 -1.136 4.062 1.00 0.00 C ATOM 213 CG GLN A 15 3.848 -0.388 5.391 1.00 0.00 C ATOM 214 CD GLN A 15 4.881 0.740 5.430 1.00 0.00 C ATOM 215 OE1 GLN A 15 6.010 0.533 5.831 1.00 0.00 O ATOM 216 NE2 GLN A 15 4.541 1.933 5.028 1.00 0.00 N ATOM 0 H GLN A 15 5.866 -2.595 3.396 1.00 0.00 H new ATOM 0 HA GLN A 15 3.780 -2.839 5.379 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.879 -0.854 3.550 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.132 -0.860 3.407 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.844 0.020 5.508 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.012 -1.074 6.222 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.594 2.107 4.691 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.222 2.692 5.050 1.00 0.00 H new ATOM 225 N LEU A 16 2.996 -3.432 2.239 1.00 0.00 N ATOM 226 CA LEU A 16 1.924 -4.039 1.403 1.00 0.00 C ATOM 227 C LEU A 16 1.852 -5.540 1.665 1.00 0.00 C ATOM 228 O LEU A 16 1.031 -6.238 1.103 1.00 0.00 O ATOM 229 CB LEU A 16 2.204 -3.787 -0.079 1.00 0.00 C ATOM 230 CG LEU A 16 3.573 -4.350 -0.455 1.00 0.00 C ATOM 231 CD1 LEU A 16 3.487 -5.872 -0.585 1.00 0.00 C ATOM 232 CD2 LEU A 16 4.003 -3.753 -1.792 1.00 0.00 C ATOM 0 H LEU A 16 3.842 -3.163 1.736 1.00 0.00 H new ATOM 0 HA LEU A 16 0.971 -3.581 1.666 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.430 -4.254 -0.688 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.172 -2.717 -0.287 1.00 0.00 H new ATOM 0 HG LEU A 16 4.298 -4.096 0.318 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.466 -6.270 -0.853 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.169 -6.301 0.365 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.765 -6.131 -1.360 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.980 -4.149 -2.070 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.274 -4.015 -2.559 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.063 -2.668 -1.704 1.00 0.00 H new ATOM 244 N GLU A 17 2.700 -6.048 2.517 1.00 0.00 N ATOM 245 CA GLU A 17 2.668 -7.503 2.810 1.00 0.00 C ATOM 246 C GLU A 17 1.469 -7.814 3.712 1.00 0.00 C ATOM 247 O GLU A 17 1.249 -8.946 4.096 1.00 0.00 O ATOM 248 CB GLU A 17 3.962 -7.911 3.519 1.00 0.00 C ATOM 249 CG GLU A 17 4.886 -8.619 2.526 1.00 0.00 C ATOM 250 CD GLU A 17 4.910 -10.119 2.830 1.00 0.00 C ATOM 251 OE1 GLU A 17 3.939 -10.784 2.509 1.00 0.00 O ATOM 252 OE2 GLU A 17 5.899 -10.575 3.381 1.00 0.00 O ATOM 0 H GLU A 17 3.411 -5.517 3.020 1.00 0.00 H new ATOM 0 HA GLU A 17 2.576 -8.060 1.878 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.457 -7.031 3.929 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.738 -8.571 4.357 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.540 -8.449 1.506 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.893 -8.207 2.593 1.00 0.00 H new ATOM 259 N ASN A 18 0.694 -6.819 4.059 1.00 0.00 N ATOM 260 CA ASN A 18 -0.483 -7.066 4.939 1.00 0.00 C ATOM 261 C ASN A 18 -1.750 -7.207 4.091 1.00 0.00 C ATOM 262 O ASN A 18 -2.761 -7.702 4.549 1.00 0.00 O ATOM 263 CB ASN A 18 -0.646 -5.897 5.911 1.00 0.00 C ATOM 264 CG ASN A 18 -0.707 -6.427 7.344 1.00 0.00 C ATOM 265 OD1 ASN A 18 -1.762 -6.795 7.823 1.00 0.00 O ATOM 266 ND2 ASN A 18 0.386 -6.482 8.054 1.00 0.00 N ATOM 0 H ASN A 18 0.826 -5.849 3.771 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.324 -7.988 5.498 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.188 -5.203 5.804 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.555 -5.342 5.679 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.355 -6.834 9.011 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.271 -6.173 7.652 1.00 0.00 H new ATOM 273 N TYR A 19 -1.708 -6.773 2.863 1.00 0.00 N ATOM 274 CA TYR A 19 -2.903 -6.874 1.991 1.00 0.00 C ATOM 275 C TYR A 19 -2.913 -8.235 1.290 1.00 0.00 C ATOM 276 O TYR A 19 -3.593 -8.429 0.302 1.00 0.00 O ATOM 277 CB TYR A 19 -2.837 -5.768 0.944 1.00 0.00 C ATOM 278 CG TYR A 19 -2.577 -4.442 1.618 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.270 -4.080 1.964 1.00 0.00 C ATOM 280 CD2 TYR A 19 -3.640 -3.573 1.892 1.00 0.00 C ATOM 281 CE1 TYR A 19 -1.025 -2.847 2.586 1.00 0.00 C ATOM 282 CE2 TYR A 19 -3.396 -2.341 2.514 1.00 0.00 C ATOM 283 CZ TYR A 19 -2.088 -1.979 2.861 1.00 0.00 C ATOM 284 OH TYR A 19 -1.847 -0.765 3.473 1.00 0.00 O ATOM 0 H TYR A 19 -0.889 -6.350 2.426 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.808 -6.772 2.589 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.047 -5.982 0.225 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.773 -5.726 0.386 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.450 -4.750 1.752 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.648 -3.852 1.624 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.016 -2.567 2.853 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.216 -1.671 2.726 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.693 -0.284 3.590 1.00 0.00 H new ATOM 294 N CYS A 20 -2.161 -9.174 1.789 1.00 0.00 N ATOM 295 CA CYS A 20 -2.122 -10.517 1.146 1.00 0.00 C ATOM 296 C CYS A 20 -2.938 -11.511 1.977 1.00 0.00 C ATOM 297 O CYS A 20 -3.158 -11.315 3.155 1.00 0.00 O ATOM 298 CB CYS A 20 -0.671 -10.990 1.060 1.00 0.00 C ATOM 299 SG CYS A 20 -0.619 -12.682 0.420 1.00 0.00 S ATOM 0 H CYS A 20 -1.571 -9.070 2.615 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.548 -10.455 0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.100 -10.327 0.410 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.206 -10.949 2.045 1.00 0.00 H new ATOM 304 N ASN A 21 -3.388 -12.576 1.370 1.00 0.00 N ATOM 305 CA ASN A 21 -4.188 -13.581 2.124 1.00 0.00 C ATOM 306 C ASN A 21 -3.425 -13.999 3.382 1.00 0.00 C ATOM 307 O ASN A 21 -2.302 -13.552 3.545 1.00 0.00 O ATOM 308 CB ASN A 21 -4.425 -14.808 1.241 1.00 0.00 C ATOM 309 CG ASN A 21 -5.908 -14.900 0.876 1.00 0.00 C ATOM 310 OD1 ASN A 21 -6.635 -15.696 1.435 1.00 0.00 O ATOM 311 ND2 ASN A 21 -6.391 -14.111 -0.046 1.00 0.00 N ATOM 312 OXT ASN A 21 -3.977 -14.758 4.162 1.00 0.00 O ATOM 0 H ASN A 21 -3.236 -12.793 0.385 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.146 -13.146 2.408 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.821 -14.739 0.336 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.112 -15.711 1.765 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.378 -14.164 -0.296 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.781 -13.442 -0.516 1.00 0.00 H new ATOM 320 N PHE B 1 10.307 -1.448 -3.914 1.00 0.00 N ATOM 321 CA PHE B 1 10.944 -2.026 -2.697 1.00 0.00 C ATOM 322 C PHE B 1 11.266 -0.905 -1.711 1.00 0.00 C ATOM 323 O PHE B 1 11.153 -1.063 -0.511 1.00 0.00 O ATOM 324 CB PHE B 1 12.236 -2.744 -3.088 1.00 0.00 C ATOM 325 CG PHE B 1 11.933 -4.182 -3.440 1.00 0.00 C ATOM 326 CD1 PHE B 1 11.305 -4.490 -4.654 1.00 0.00 C ATOM 327 CD2 PHE B 1 12.283 -5.208 -2.551 1.00 0.00 C ATOM 328 CE1 PHE B 1 11.026 -5.824 -4.979 1.00 0.00 C ATOM 329 CE2 PHE B 1 12.003 -6.541 -2.877 1.00 0.00 C ATOM 330 CZ PHE B 1 11.376 -6.850 -4.091 1.00 0.00 C ATOM 0 H1 PHE B 1 9.935 -2.216 -4.509 1.00 0.00 H new ATOM 0 H2 PHE B 1 9.528 -0.819 -3.633 1.00 0.00 H new ATOM 0 H3 PHE B 1 11.013 -0.905 -4.451 1.00 0.00 H new ATOM 0 HA PHE B 1 10.260 -2.736 -2.232 1.00 0.00 H new ATOM 0 HB2 PHE B 1 12.700 -2.242 -3.937 1.00 0.00 H new ATOM 0 HB3 PHE B 1 12.949 -2.704 -2.265 1.00 0.00 H new ATOM 0 HD1 PHE B 1 11.036 -3.699 -5.339 1.00 0.00 H new ATOM 0 HD2 PHE B 1 12.768 -4.971 -1.616 1.00 0.00 H new ATOM 0 HE1 PHE B 1 10.541 -6.062 -5.914 1.00 0.00 H new ATOM 0 HE2 PHE B 1 12.271 -7.332 -2.192 1.00 0.00 H new ATOM 0 HZ PHE B 1 11.162 -7.878 -4.342 1.00 0.00 H new ATOM 342 N VAL B 2 11.665 0.225 -2.211 1.00 0.00 N ATOM 343 CA VAL B 2 11.998 1.366 -1.313 1.00 0.00 C ATOM 344 C VAL B 2 11.276 2.626 -1.798 1.00 0.00 C ATOM 345 O VAL B 2 10.113 2.831 -1.515 1.00 0.00 O ATOM 346 CB VAL B 2 13.513 1.599 -1.312 1.00 0.00 C ATOM 347 CG1 VAL B 2 14.157 0.778 -0.195 1.00 0.00 C ATOM 348 CG2 VAL B 2 14.104 1.171 -2.659 1.00 0.00 C ATOM 0 H VAL B 2 11.777 0.412 -3.208 1.00 0.00 H new ATOM 0 HA VAL B 2 11.674 1.135 -0.298 1.00 0.00 H new ATOM 0 HB VAL B 2 13.711 2.658 -1.149 1.00 0.00 H new ATOM 0 HG11 VAL B 2 15.234 0.945 -0.196 1.00 0.00 H new ATOM 0 HG12 VAL B 2 13.743 1.083 0.766 1.00 0.00 H new ATOM 0 HG13 VAL B 2 13.954 -0.280 -0.358 1.00 0.00 H new ATOM 0 HG21 VAL B 2 15.181 1.339 -2.653 1.00 0.00 H new ATOM 0 HG22 VAL B 2 13.902 0.113 -2.825 1.00 0.00 H new ATOM 0 HG23 VAL B 2 13.650 1.757 -3.458 1.00 0.00 H new ATOM 358 N ASN B 3 11.952 3.470 -2.525 1.00 0.00 N ATOM 359 CA ASN B 3 11.299 4.713 -3.025 1.00 0.00 C ATOM 360 C ASN B 3 10.582 4.414 -4.344 1.00 0.00 C ATOM 361 O ASN B 3 11.062 4.745 -5.409 1.00 0.00 O ATOM 362 CB ASN B 3 12.360 5.791 -3.258 1.00 0.00 C ATOM 363 CG ASN B 3 12.742 6.432 -1.922 1.00 0.00 C ATOM 364 OD1 ASN B 3 12.097 7.357 -1.471 1.00 0.00 O ATOM 365 ND2 ASN B 3 13.774 5.975 -1.264 1.00 0.00 N ATOM 0 H ASN B 3 12.929 3.354 -2.795 1.00 0.00 H new ATOM 0 HA ASN B 3 10.578 5.066 -2.288 1.00 0.00 H new ATOM 0 HB2 ASN B 3 13.241 5.353 -3.728 1.00 0.00 H new ATOM 0 HB3 ASN B 3 11.978 6.550 -3.941 1.00 0.00 H new ATOM 0 HD21 ASN B 3 14.037 6.395 -0.373 1.00 0.00 H new ATOM 0 HD22 ASN B 3 14.316 5.198 -1.642 1.00 0.00 H new ATOM 372 N GLN B 4 9.438 3.790 -4.282 1.00 0.00 N ATOM 373 CA GLN B 4 8.697 3.472 -5.534 1.00 0.00 C ATOM 374 C GLN B 4 7.216 3.815 -5.354 1.00 0.00 C ATOM 375 O GLN B 4 6.550 3.301 -4.476 1.00 0.00 O ATOM 376 CB GLN B 4 8.846 1.981 -5.849 1.00 0.00 C ATOM 377 CG GLN B 4 8.744 1.767 -7.362 1.00 0.00 C ATOM 378 CD GLN B 4 9.284 0.382 -7.721 1.00 0.00 C ATOM 379 OE1 GLN B 4 10.324 -0.021 -7.240 1.00 0.00 O ATOM 380 NE2 GLN B 4 8.617 -0.369 -8.555 1.00 0.00 N ATOM 0 H GLN B 4 8.985 3.487 -3.420 1.00 0.00 H new ATOM 0 HA GLN B 4 9.105 4.059 -6.357 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.805 1.615 -5.483 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.071 1.411 -5.337 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.707 1.859 -7.683 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.310 2.537 -7.887 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.744 -0.031 -8.959 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.969 -1.294 -8.802 1.00 0.00 H new ATOM 389 N HIS B 5 6.697 4.683 -6.179 1.00 0.00 N ATOM 390 CA HIS B 5 5.267 5.069 -6.064 1.00 0.00 C ATOM 391 C HIS B 5 4.388 3.954 -6.636 1.00 0.00 C ATOM 392 O HIS B 5 4.525 3.569 -7.780 1.00 0.00 O ATOM 393 CB HIS B 5 5.025 6.360 -6.851 1.00 0.00 C ATOM 394 CG HIS B 5 6.280 7.191 -6.883 1.00 0.00 C ATOM 395 ND1 HIS B 5 6.810 7.738 -5.734 1.00 0.00 N ATOM 396 CD2 HIS B 5 7.095 7.551 -7.921 1.00 0.00 C ATOM 397 CE1 HIS B 5 7.915 8.405 -6.100 1.00 0.00 C ATOM 398 NE2 HIS B 5 8.129 8.318 -7.429 1.00 0.00 N ATOM 0 H HIS B 5 7.208 5.143 -6.932 1.00 0.00 H new ATOM 0 HA HIS B 5 5.017 5.227 -5.015 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.712 6.122 -7.867 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.215 6.928 -6.393 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.952 7.279 -8.956 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.554 8.944 -5.416 1.00 0.00 H new ATOM 0 HE2 HIS B 5 8.895 8.733 -7.959 1.00 0.00 H new ATOM 406 N LEU B 6 3.488 3.434 -5.850 1.00 0.00 N ATOM 407 CA LEU B 6 2.600 2.347 -6.347 1.00 0.00 C ATOM 408 C LEU B 6 1.212 2.915 -6.629 1.00 0.00 C ATOM 409 O LEU B 6 0.503 3.315 -5.731 1.00 0.00 O ATOM 410 CB LEU B 6 2.493 1.259 -5.285 1.00 0.00 C ATOM 411 CG LEU B 6 3.418 0.101 -5.647 1.00 0.00 C ATOM 412 CD1 LEU B 6 4.846 0.624 -5.814 1.00 0.00 C ATOM 413 CD2 LEU B 6 3.381 -0.937 -4.528 1.00 0.00 C ATOM 0 H LEU B 6 3.329 3.715 -4.883 1.00 0.00 H new ATOM 0 HA LEU B 6 3.015 1.926 -7.263 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.762 1.662 -4.308 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.464 0.907 -5.212 1.00 0.00 H new ATOM 0 HG LEU B 6 3.090 -0.356 -6.581 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.508 -0.202 -6.073 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.870 1.370 -6.608 1.00 0.00 H new ATOM 0 HD13 LEU B 6 5.179 1.077 -4.880 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.040 -1.768 -4.780 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.714 -0.480 -3.596 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.362 -1.306 -4.407 1.00 0.00 H new ATOM 425 N CYS B 7 0.819 2.953 -7.870 1.00 0.00 N ATOM 426 CA CYS B 7 -0.525 3.501 -8.206 1.00 0.00 C ATOM 427 C CYS B 7 -1.277 2.520 -9.109 1.00 0.00 C ATOM 428 O CYS B 7 -0.720 1.953 -10.028 1.00 0.00 O ATOM 429 CB CYS B 7 -0.356 4.832 -8.945 1.00 0.00 C ATOM 430 SG CYS B 7 -0.941 6.198 -7.906 1.00 0.00 S ATOM 0 H CYS B 7 1.368 2.629 -8.666 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.091 3.653 -7.287 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.692 4.984 -9.203 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.915 4.811 -9.881 1.00 0.00 H new ATOM 435 N GLY B 8 -2.543 2.324 -8.860 1.00 0.00 N ATOM 436 CA GLY B 8 -3.339 1.392 -9.709 1.00 0.00 C ATOM 437 C GLY B 8 -2.886 -0.052 -9.478 1.00 0.00 C ATOM 438 O GLY B 8 -2.682 -0.481 -8.358 1.00 0.00 O ATOM 0 H GLY B 8 -3.062 2.770 -8.103 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.399 1.490 -9.474 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.220 1.654 -10.760 1.00 0.00 H new ATOM 442 N SER B 9 -2.736 -0.805 -10.534 1.00 0.00 N ATOM 443 CA SER B 9 -2.307 -2.228 -10.398 1.00 0.00 C ATOM 444 C SER B 9 -0.877 -2.302 -9.857 1.00 0.00 C ATOM 445 O SER B 9 -0.376 -3.369 -9.565 1.00 0.00 O ATOM 446 CB SER B 9 -2.364 -2.904 -11.768 1.00 0.00 C ATOM 447 OG SER B 9 -3.539 -2.485 -12.448 1.00 0.00 O ATOM 0 H SER B 9 -2.893 -0.494 -11.492 1.00 0.00 H new ATOM 0 HA SER B 9 -2.976 -2.736 -9.703 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.480 -2.645 -12.351 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.364 -3.988 -11.652 1.00 0.00 H new ATOM 0 HG SER B 9 -3.579 -2.915 -13.328 1.00 0.00 H new ATOM 453 N ASP B 10 -0.216 -1.187 -9.705 1.00 0.00 N ATOM 454 CA ASP B 10 1.168 -1.225 -9.170 1.00 0.00 C ATOM 455 C ASP B 10 1.128 -1.883 -7.794 1.00 0.00 C ATOM 456 O ASP B 10 2.126 -2.344 -7.277 1.00 0.00 O ATOM 457 CB ASP B 10 1.709 0.199 -9.049 1.00 0.00 C ATOM 458 CG ASP B 10 2.621 0.502 -10.240 1.00 0.00 C ATOM 459 OD1 ASP B 10 2.115 0.972 -11.244 1.00 0.00 O ATOM 460 OD2 ASP B 10 3.811 0.256 -10.126 1.00 0.00 O ATOM 0 H ASP B 10 -0.574 -0.258 -9.927 1.00 0.00 H new ATOM 0 HA ASP B 10 1.818 -1.791 -9.837 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.884 0.911 -9.018 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.262 0.311 -8.116 1.00 0.00 H new ATOM 465 N LEU B 11 -0.034 -1.936 -7.205 1.00 0.00 N ATOM 466 CA LEU B 11 -0.180 -2.564 -5.874 1.00 0.00 C ATOM 467 C LEU B 11 -0.066 -4.081 -6.024 1.00 0.00 C ATOM 468 O LEU B 11 0.791 -4.713 -5.438 1.00 0.00 O ATOM 469 CB LEU B 11 -1.562 -2.217 -5.324 1.00 0.00 C ATOM 470 CG LEU B 11 -1.548 -0.821 -4.699 1.00 0.00 C ATOM 471 CD1 LEU B 11 -2.937 -0.502 -4.147 1.00 0.00 C ATOM 472 CD2 LEU B 11 -0.532 -0.775 -3.559 1.00 0.00 C ATOM 0 H LEU B 11 -0.898 -1.564 -7.600 1.00 0.00 H new ATOM 0 HA LEU B 11 0.595 -2.203 -5.198 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.300 -2.257 -6.125 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.860 -2.954 -4.578 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.273 -0.089 -5.458 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.932 0.492 -3.700 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.666 -0.532 -4.957 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.205 -1.238 -3.390 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.526 0.221 -3.117 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.804 -1.507 -2.799 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.460 -1.006 -3.946 1.00 0.00 H new ATOM 484 N VAL B 12 -0.929 -4.669 -6.807 1.00 0.00 N ATOM 485 CA VAL B 12 -0.876 -6.143 -6.998 1.00 0.00 C ATOM 486 C VAL B 12 0.478 -6.529 -7.584 1.00 0.00 C ATOM 487 O VAL B 12 0.922 -7.647 -7.436 1.00 0.00 O ATOM 488 CB VAL B 12 -1.994 -6.578 -7.945 1.00 0.00 C ATOM 489 CG1 VAL B 12 -3.275 -5.843 -7.569 1.00 0.00 C ATOM 490 CG2 VAL B 12 -1.617 -6.237 -9.388 1.00 0.00 C ATOM 0 H VAL B 12 -1.668 -4.191 -7.322 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.008 -6.641 -6.037 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.143 -7.654 -7.861 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.079 -6.147 -8.239 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.547 -6.088 -6.542 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.117 -4.768 -7.656 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.419 -6.550 -10.057 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.466 -5.161 -9.480 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.697 -6.756 -9.656 1.00 0.00 H new ATOM 500 N GLU B 13 1.148 -5.613 -8.232 1.00 0.00 N ATOM 501 CA GLU B 13 2.481 -5.943 -8.799 1.00 0.00 C ATOM 502 C GLU B 13 3.447 -6.056 -7.632 1.00 0.00 C ATOM 503 O GLU B 13 4.212 -6.996 -7.521 1.00 0.00 O ATOM 504 CB GLU B 13 2.940 -4.833 -9.748 1.00 0.00 C ATOM 505 CG GLU B 13 3.997 -5.386 -10.704 1.00 0.00 C ATOM 506 CD GLU B 13 5.350 -5.449 -9.991 1.00 0.00 C ATOM 507 OE1 GLU B 13 5.462 -4.869 -8.924 1.00 0.00 O ATOM 508 OE2 GLU B 13 6.250 -6.077 -10.525 1.00 0.00 O ATOM 0 H GLU B 13 0.829 -4.657 -8.391 1.00 0.00 H new ATOM 0 HA GLU B 13 2.440 -6.874 -9.364 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.091 -4.447 -10.312 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.350 -3.999 -9.178 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.708 -6.380 -11.046 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.069 -4.753 -11.588 1.00 0.00 H new ATOM 515 N ALA B 14 3.384 -5.113 -6.736 1.00 0.00 N ATOM 516 CA ALA B 14 4.259 -5.163 -5.545 1.00 0.00 C ATOM 517 C ALA B 14 3.803 -6.344 -4.690 1.00 0.00 C ATOM 518 O ALA B 14 4.600 -7.115 -4.189 1.00 0.00 O ATOM 519 CB ALA B 14 4.112 -3.858 -4.767 1.00 0.00 C ATOM 0 H ALA B 14 2.759 -4.308 -6.782 1.00 0.00 H new ATOM 0 HA ALA B 14 5.305 -5.286 -5.825 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.754 -3.885 -3.886 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.403 -3.021 -5.402 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.075 -3.735 -4.456 1.00 0.00 H new ATOM 525 N LEU B 15 2.513 -6.508 -4.550 1.00 0.00 N ATOM 526 CA LEU B 15 1.992 -7.654 -3.761 1.00 0.00 C ATOM 527 C LEU B 15 2.328 -8.933 -4.519 1.00 0.00 C ATOM 528 O LEU B 15 2.674 -9.947 -3.947 1.00 0.00 O ATOM 529 CB LEU B 15 0.474 -7.525 -3.597 1.00 0.00 C ATOM 530 CG LEU B 15 0.150 -6.246 -2.822 1.00 0.00 C ATOM 531 CD1 LEU B 15 -1.183 -5.670 -3.307 1.00 0.00 C ATOM 532 CD2 LEU B 15 0.050 -6.572 -1.330 1.00 0.00 C ATOM 0 H LEU B 15 1.801 -5.896 -4.949 1.00 0.00 H new ATOM 0 HA LEU B 15 2.444 -7.672 -2.769 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.007 -7.502 -4.575 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.080 -8.393 -3.068 1.00 0.00 H new ATOM 0 HG LEU B 15 0.939 -5.513 -2.987 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.409 -4.759 -2.752 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.114 -5.440 -4.370 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.976 -6.400 -3.144 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.181 -5.663 -0.774 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.740 -7.306 -1.170 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.999 -6.979 -0.982 1.00 0.00 H new ATOM 544 N TYR B 16 2.244 -8.876 -5.814 1.00 0.00 N ATOM 545 CA TYR B 16 2.582 -10.069 -6.638 1.00 0.00 C ATOM 546 C TYR B 16 3.864 -10.700 -6.108 1.00 0.00 C ATOM 547 O TYR B 16 3.881 -11.810 -5.616 1.00 0.00 O ATOM 548 CB TYR B 16 2.851 -9.634 -8.078 1.00 0.00 C ATOM 549 CG TYR B 16 2.091 -10.527 -9.025 1.00 0.00 C ATOM 550 CD1 TYR B 16 2.019 -11.903 -8.782 1.00 0.00 C ATOM 551 CD2 TYR B 16 1.453 -9.976 -10.143 1.00 0.00 C ATOM 552 CE1 TYR B 16 1.305 -12.732 -9.659 1.00 0.00 C ATOM 553 CE2 TYR B 16 0.740 -10.804 -11.021 1.00 0.00 C ATOM 554 CZ TYR B 16 0.667 -12.182 -10.779 1.00 0.00 C ATOM 555 OH TYR B 16 -0.037 -12.998 -11.641 1.00 0.00 O ATOM 0 H TYR B 16 1.955 -8.053 -6.342 1.00 0.00 H new ATOM 0 HA TYR B 16 1.752 -10.775 -6.595 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.548 -8.596 -8.218 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.919 -9.686 -8.291 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.513 -12.326 -7.920 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.510 -8.914 -10.329 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.247 -13.794 -9.471 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.247 -10.380 -11.883 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.419 -12.458 -12.364 1.00 0.00 H new ATOM 565 N LEU B 17 4.945 -9.991 -6.248 1.00 0.00 N ATOM 566 CA LEU B 17 6.263 -10.512 -5.806 1.00 0.00 C ATOM 567 C LEU B 17 6.227 -10.975 -4.342 1.00 0.00 C ATOM 568 O LEU B 17 6.629 -12.080 -4.038 1.00 0.00 O ATOM 569 CB LEU B 17 7.303 -9.403 -5.966 1.00 0.00 C ATOM 570 CG LEU B 17 8.705 -10.007 -6.132 1.00 0.00 C ATOM 571 CD1 LEU B 17 8.865 -11.231 -5.226 1.00 0.00 C ATOM 572 CD2 LEU B 17 8.903 -10.429 -7.589 1.00 0.00 C ATOM 0 H LEU B 17 4.971 -9.057 -6.657 1.00 0.00 H new ATOM 0 HA LEU B 17 6.520 -11.375 -6.420 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.059 -8.789 -6.833 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.283 -8.748 -5.095 1.00 0.00 H new ATOM 0 HG LEU B 17 9.449 -9.260 -5.855 1.00 0.00 H new ATOM 0 HD11 LEU B 17 9.863 -11.650 -5.353 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.726 -10.935 -4.186 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.120 -11.981 -5.493 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.897 -10.858 -7.712 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.151 -11.171 -7.858 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.801 -9.558 -8.237 1.00 0.00 H new ATOM 584 N VAL B 18 5.776 -10.158 -3.424 1.00 0.00 N ATOM 585 CA VAL B 18 5.765 -10.603 -2.008 1.00 0.00 C ATOM 586 C VAL B 18 4.896 -11.847 -1.869 1.00 0.00 C ATOM 587 O VAL B 18 5.297 -12.841 -1.299 1.00 0.00 O ATOM 588 CB VAL B 18 5.225 -9.485 -1.125 1.00 0.00 C ATOM 589 CG1 VAL B 18 6.148 -8.275 -1.216 1.00 0.00 C ATOM 590 CG2 VAL B 18 3.829 -9.085 -1.588 1.00 0.00 C ATOM 0 H VAL B 18 5.421 -9.217 -3.595 1.00 0.00 H new ATOM 0 HA VAL B 18 6.781 -10.844 -1.694 1.00 0.00 H new ATOM 0 HB VAL B 18 5.177 -9.837 -0.095 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.762 -7.475 -0.584 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.147 -8.553 -0.880 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.196 -7.931 -2.249 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.450 -8.285 -0.952 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.874 -8.737 -2.620 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.164 -9.946 -1.524 1.00 0.00 H new ATOM 600 N CYS B 19 3.716 -11.797 -2.396 1.00 0.00 N ATOM 601 CA CYS B 19 2.810 -12.974 -2.315 1.00 0.00 C ATOM 602 C CYS B 19 2.639 -13.572 -3.708 1.00 0.00 C ATOM 603 O CYS B 19 3.110 -14.656 -3.993 1.00 0.00 O ATOM 604 CB CYS B 19 1.451 -12.534 -1.777 1.00 0.00 C ATOM 605 SG CYS B 19 1.329 -12.969 -0.025 1.00 0.00 S ATOM 0 H CYS B 19 3.332 -10.988 -2.884 1.00 0.00 H new ATOM 0 HA CYS B 19 3.238 -13.721 -1.646 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.327 -11.459 -1.906 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.651 -13.016 -2.339 1.00 0.00 H new ATOM 610 N GLY B 20 1.973 -12.872 -4.581 1.00 0.00 N ATOM 611 CA GLY B 20 1.778 -13.398 -5.958 1.00 0.00 C ATOM 612 C GLY B 20 1.176 -14.802 -5.891 1.00 0.00 C ATOM 613 O GLY B 20 -0.027 -14.974 -5.899 1.00 0.00 O ATOM 0 H GLY B 20 1.556 -11.959 -4.401 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.120 -12.736 -6.521 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.731 -13.425 -6.486 1.00 0.00 H new ATOM 617 N GLU B 21 2.005 -15.808 -5.829 1.00 0.00 N ATOM 618 CA GLU B 21 1.485 -17.202 -5.765 1.00 0.00 C ATOM 619 C GLU B 21 0.595 -17.363 -4.532 1.00 0.00 C ATOM 620 O GLU B 21 -0.212 -18.267 -4.451 1.00 0.00 O ATOM 621 CB GLU B 21 2.660 -18.178 -5.677 1.00 0.00 C ATOM 622 CG GLU B 21 2.286 -19.496 -6.355 1.00 0.00 C ATOM 623 CD GLU B 21 3.071 -19.638 -7.659 1.00 0.00 C ATOM 624 OE1 GLU B 21 3.656 -18.655 -8.085 1.00 0.00 O ATOM 625 OE2 GLU B 21 3.076 -20.727 -8.209 1.00 0.00 O ATOM 0 H GLU B 21 3.021 -15.724 -5.820 1.00 0.00 H new ATOM 0 HA GLU B 21 0.901 -17.413 -6.661 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.539 -17.748 -6.156 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.921 -18.356 -4.634 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.506 -20.333 -5.693 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.215 -19.522 -6.558 1.00 0.00 H new ATOM 632 N ARG B 22 0.737 -16.492 -3.574 1.00 0.00 N ATOM 633 CA ARG B 22 -0.104 -16.595 -2.349 1.00 0.00 C ATOM 634 C ARG B 22 -1.409 -15.827 -2.562 1.00 0.00 C ATOM 635 O ARG B 22 -2.165 -15.601 -1.638 1.00 0.00 O ATOM 636 CB ARG B 22 0.653 -16.001 -1.159 1.00 0.00 C ATOM 637 CG ARG B 22 1.163 -17.132 -0.264 1.00 0.00 C ATOM 638 CD ARG B 22 2.309 -17.863 -0.966 1.00 0.00 C ATOM 639 NE ARG B 22 2.988 -18.770 0.001 1.00 0.00 N ATOM 640 CZ ARG B 22 4.282 -18.712 0.151 1.00 0.00 C ATOM 641 NH1 ARG B 22 4.862 -17.565 0.379 1.00 0.00 N ATOM 642 NH2 ARG B 22 4.998 -19.799 0.073 1.00 0.00 N ATOM 0 H ARG B 22 1.397 -15.715 -3.585 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.329 -17.642 -2.148 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.489 -15.396 -1.511 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.002 -15.340 -0.591 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.505 -16.729 0.689 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.354 -17.829 -0.044 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.926 -18.436 -1.810 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.022 -17.143 -1.367 1.00 0.00 H new ATOM 0 HE ARG B 22 2.441 -19.436 0.546 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.303 -16.714 0.440 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.874 -17.520 0.496 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.546 -20.696 -0.106 1.00 0.00 H new ATOM 0 HH22 ARG B 22 6.010 -19.753 0.190 1.00 0.00 H new ATOM 656 N GLY B 23 -1.679 -15.424 -3.773 1.00 0.00 N ATOM 657 CA GLY B 23 -2.937 -14.671 -4.045 1.00 0.00 C ATOM 658 C GLY B 23 -3.071 -13.518 -3.049 1.00 0.00 C ATOM 659 O GLY B 23 -3.734 -13.634 -2.038 1.00 0.00 O ATOM 0 H GLY B 23 -1.084 -15.583 -4.586 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.928 -14.285 -5.064 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.796 -15.337 -3.963 1.00 0.00 H new ATOM 663 N PHE B 24 -2.450 -12.403 -3.328 1.00 0.00 N ATOM 664 CA PHE B 24 -2.546 -11.246 -2.402 1.00 0.00 C ATOM 665 C PHE B 24 -4.004 -10.789 -2.312 1.00 0.00 C ATOM 666 O PHE B 24 -4.905 -11.471 -2.758 1.00 0.00 O ATOM 667 CB PHE B 24 -1.680 -10.104 -2.937 1.00 0.00 C ATOM 668 CG PHE B 24 -1.801 -10.030 -4.442 1.00 0.00 C ATOM 669 CD1 PHE B 24 -2.966 -9.514 -5.028 1.00 0.00 C ATOM 670 CD2 PHE B 24 -0.748 -10.476 -5.252 1.00 0.00 C ATOM 671 CE1 PHE B 24 -3.076 -9.446 -6.424 1.00 0.00 C ATOM 672 CE2 PHE B 24 -0.859 -10.407 -6.646 1.00 0.00 C ATOM 673 CZ PHE B 24 -2.023 -9.893 -7.233 1.00 0.00 C ATOM 0 H PHE B 24 -1.880 -12.247 -4.160 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.197 -11.534 -1.410 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.992 -9.159 -2.491 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.639 -10.262 -2.654 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.778 -9.169 -4.404 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.149 -10.873 -4.801 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.973 -9.049 -6.876 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.047 -10.750 -7.269 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.108 -9.841 -8.308 1.00 0.00 H new ATOM 683 N PHE B 25 -4.244 -9.641 -1.739 1.00 0.00 N ATOM 684 CA PHE B 25 -5.646 -9.148 -1.624 1.00 0.00 C ATOM 685 C PHE B 25 -5.640 -7.631 -1.433 1.00 0.00 C ATOM 686 O PHE B 25 -6.141 -7.119 -0.452 1.00 0.00 O ATOM 687 CB PHE B 25 -6.322 -9.810 -0.421 1.00 0.00 C ATOM 688 CG PHE B 25 -7.787 -9.448 -0.405 1.00 0.00 C ATOM 689 CD1 PHE B 25 -8.688 -10.133 -1.231 1.00 0.00 C ATOM 690 CD2 PHE B 25 -8.247 -8.426 0.436 1.00 0.00 C ATOM 691 CE1 PHE B 25 -10.048 -9.798 -1.215 1.00 0.00 C ATOM 692 CE2 PHE B 25 -9.607 -8.090 0.452 1.00 0.00 C ATOM 693 CZ PHE B 25 -10.507 -8.777 -0.373 1.00 0.00 C ATOM 0 H PHE B 25 -3.532 -9.025 -1.347 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.194 -9.397 -2.533 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.204 -10.892 -0.474 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.845 -9.483 0.503 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.334 -10.920 -1.880 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.553 -7.897 1.072 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.742 -10.327 -1.851 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.961 -7.302 1.100 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.556 -8.519 -0.360 1.00 0.00 H new ATOM 703 N TYR B 26 -5.076 -6.907 -2.361 1.00 0.00 N ATOM 704 CA TYR B 26 -5.036 -5.431 -2.232 1.00 0.00 C ATOM 705 C TYR B 26 -6.453 -4.871 -2.142 1.00 0.00 C ATOM 706 O TYR B 26 -7.350 -5.488 -1.601 1.00 0.00 O ATOM 707 CB TYR B 26 -4.327 -4.840 -3.456 1.00 0.00 C ATOM 708 CG TYR B 26 -5.257 -4.803 -4.652 1.00 0.00 C ATOM 709 CD1 TYR B 26 -6.256 -5.773 -4.805 1.00 0.00 C ATOM 710 CD2 TYR B 26 -5.116 -3.788 -5.608 1.00 0.00 C ATOM 711 CE1 TYR B 26 -7.112 -5.728 -5.914 1.00 0.00 C ATOM 712 CE2 TYR B 26 -5.971 -3.743 -6.716 1.00 0.00 C ATOM 713 CZ TYR B 26 -6.969 -4.713 -6.869 1.00 0.00 C ATOM 714 OH TYR B 26 -7.811 -4.670 -7.961 1.00 0.00 O ATOM 0 H TYR B 26 -4.641 -7.280 -3.205 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.495 -5.164 -1.324 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.979 -3.832 -3.229 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.445 -5.435 -3.694 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.367 -6.555 -4.069 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.347 -3.039 -5.490 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.882 -6.476 -6.032 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.861 -2.961 -7.452 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.577 -3.903 -8.524 1.00 0.00 H new ATOM 724 N THR B 27 -6.653 -3.702 -2.673 1.00 0.00 N ATOM 725 CA THR B 27 -8.008 -3.081 -2.630 1.00 0.00 C ATOM 726 C THR B 27 -8.493 -2.807 -4.056 1.00 0.00 C ATOM 727 O THR B 27 -7.720 -2.788 -4.993 1.00 0.00 O ATOM 728 CB THR B 27 -7.943 -1.766 -1.851 1.00 0.00 C ATOM 729 OG1 THR B 27 -6.603 -1.523 -1.444 1.00 0.00 O ATOM 730 CG2 THR B 27 -8.845 -1.856 -0.619 1.00 0.00 C ATOM 0 H THR B 27 -5.936 -3.145 -3.138 1.00 0.00 H new ATOM 0 HA THR B 27 -8.702 -3.762 -2.137 1.00 0.00 H new ATOM 0 HB THR B 27 -8.282 -0.949 -2.488 1.00 0.00 H new ATOM 0 HG1 THR B 27 -6.446 -1.938 -0.570 1.00 0.00 H new ATOM 0 HG21 THR B 27 -8.798 -0.919 -0.065 1.00 0.00 H new ATOM 0 HG22 THR B 27 -9.872 -2.041 -0.933 1.00 0.00 H new ATOM 0 HG23 THR B 27 -8.508 -2.673 0.020 1.00 0.00 H new