USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 296 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 Single : A 5 GLN : amide:sc= 0.897 K(o=0.9,f=-0.002) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 12:sc= 0.275 USER MOD Single : A 12 SER OG : rot 180:sc= 0.00599 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.11) USER MOD Single : A 18 ASN : amide:sc= 0.598 K(o=0.6,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.0614 X(o=-0.061,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.575 K(o=0.58,f=-2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -1.187 7.269 -5.938 1.00 0.00 N ATOM 30 CA VAL A 3 -0.954 7.640 -7.353 1.00 0.00 C ATOM 31 C VAL A 3 -0.121 8.924 -7.469 1.00 0.00 C ATOM 32 O VAL A 3 0.743 8.997 -8.335 1.00 0.00 O ATOM 33 CB VAL A 3 -2.269 7.728 -8.160 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.130 8.432 -9.521 1.00 0.00 C ATOM 35 CG2 VAL A 3 -2.798 6.307 -8.429 1.00 0.00 C ATOM 0 HA VAL A 3 -0.371 6.835 -7.801 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.949 8.322 -7.549 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.098 8.451 -10.022 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.781 9.453 -9.368 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.413 7.892 -10.139 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.726 6.366 -8.998 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.058 5.745 -8.999 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.985 5.803 -7.481 1.00 0.00 H new ATOM 45 N GLU A 4 -0.315 9.910 -6.584 1.00 0.00 N ATOM 46 CA GLU A 4 0.528 11.109 -6.548 1.00 0.00 C ATOM 47 C GLU A 4 1.928 10.767 -6.010 1.00 0.00 C ATOM 48 O GLU A 4 2.927 11.127 -6.633 1.00 0.00 O ATOM 49 CB GLU A 4 -0.161 12.204 -5.714 1.00 0.00 C ATOM 50 CG GLU A 4 0.560 13.555 -5.828 1.00 0.00 C ATOM 51 CD GLU A 4 -0.208 14.643 -5.065 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.190 15.190 -5.620 1.00 0.00 O ATOM 53 OE2 GLU A 4 0.161 14.946 -3.907 1.00 0.00 O ATOM 0 H GLU A 4 -1.053 9.899 -5.880 1.00 0.00 H new ATOM 0 HA GLU A 4 0.659 11.493 -7.560 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.194 12.315 -6.045 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.192 11.897 -4.669 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.571 13.469 -5.430 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.654 13.836 -6.877 1.00 0.00 H new ATOM 60 N GLN A 5 2.010 10.029 -4.898 1.00 0.00 N ATOM 61 CA GLN A 5 3.278 9.619 -4.285 1.00 0.00 C ATOM 62 C GLN A 5 4.162 8.838 -5.264 1.00 0.00 C ATOM 63 O GLN A 5 5.345 9.136 -5.361 1.00 0.00 O ATOM 64 CB GLN A 5 2.980 8.786 -3.023 1.00 0.00 C ATOM 65 CG GLN A 5 4.233 8.211 -2.337 1.00 0.00 C ATOM 66 CD GLN A 5 5.244 9.276 -1.903 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.910 10.263 -1.256 1.00 0.00 O ATOM 68 NE2 GLN A 5 6.514 9.127 -2.230 1.00 0.00 N ATOM 0 H GLN A 5 1.189 9.696 -4.393 1.00 0.00 H new ATOM 0 HA GLN A 5 3.837 10.513 -4.009 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.442 9.409 -2.309 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.317 7.964 -3.292 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.926 7.637 -1.463 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.722 7.516 -3.019 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.810 8.312 -2.768 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.199 9.826 -1.945 1.00 0.00 H new ATOM 77 N CYS A 6 3.615 7.864 -5.996 1.00 0.00 N ATOM 78 CA CYS A 6 4.405 6.996 -6.879 1.00 0.00 C ATOM 79 C CYS A 6 4.703 7.596 -8.260 1.00 0.00 C ATOM 80 O CYS A 6 5.586 7.097 -8.961 1.00 0.00 O ATOM 81 CB CYS A 6 3.681 5.658 -7.018 1.00 0.00 C ATOM 82 SG CYS A 6 4.809 4.250 -7.111 1.00 0.00 S ATOM 0 H CYS A 6 2.617 7.654 -5.995 1.00 0.00 H new ATOM 0 HA CYS A 6 5.382 6.869 -6.413 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.011 5.524 -6.169 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.060 5.679 -7.914 1.00 0.00 H new ATOM 87 N CYS A 7 3.971 8.636 -8.677 1.00 0.00 N ATOM 88 CA CYS A 7 4.096 9.248 -10.008 1.00 0.00 C ATOM 89 C CYS A 7 4.875 10.571 -9.984 1.00 0.00 C ATOM 90 O CYS A 7 5.742 10.789 -10.836 1.00 0.00 O ATOM 91 CB CYS A 7 2.682 9.445 -10.577 1.00 0.00 C ATOM 92 SG CYS A 7 2.574 9.924 -12.319 1.00 0.00 S ATOM 0 H CYS A 7 3.265 9.083 -8.092 1.00 0.00 H new ATOM 0 HA CYS A 7 4.674 8.582 -10.648 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.128 8.516 -10.443 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.177 10.206 -9.982 1.00 0.00 H new ATOM 97 N THR A 8 4.590 11.442 -9.004 1.00 0.00 N ATOM 98 CA THR A 8 5.246 12.750 -8.802 1.00 0.00 C ATOM 99 C THR A 8 6.524 12.603 -7.984 1.00 0.00 C ATOM 100 O THR A 8 7.524 13.250 -8.290 1.00 0.00 O ATOM 101 CB THR A 8 4.257 13.718 -8.141 1.00 0.00 C ATOM 102 OG1 THR A 8 3.101 13.796 -8.949 1.00 0.00 O ATOM 103 CG2 THR A 8 4.810 15.136 -7.996 1.00 0.00 C ATOM 0 H THR A 8 3.872 11.252 -8.305 1.00 0.00 H new ATOM 0 HA THR A 8 5.538 13.158 -9.770 1.00 0.00 H new ATOM 0 HB THR A 8 4.050 13.332 -7.143 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.457 14.410 -8.540 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.062 15.771 -7.522 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.710 15.114 -7.382 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.052 15.535 -8.981 1.00 0.00 H new ATOM 111 N SER A 9 6.522 11.712 -6.999 1.00 0.00 N ATOM 112 CA SER A 9 7.737 11.156 -6.387 1.00 0.00 C ATOM 113 C SER A 9 7.869 9.663 -6.773 1.00 0.00 C ATOM 114 O SER A 9 7.443 9.269 -7.861 1.00 0.00 O ATOM 115 CB SER A 9 7.713 11.426 -4.870 1.00 0.00 C ATOM 116 OG SER A 9 8.953 11.099 -4.253 1.00 0.00 O ATOM 0 H SER A 9 5.662 11.345 -6.591 1.00 0.00 H new ATOM 0 HA SER A 9 8.635 11.644 -6.765 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.485 12.477 -4.692 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.914 10.844 -4.410 1.00 0.00 H new ATOM 0 HG SER A 9 9.632 10.947 -4.943 1.00 0.00 H new ATOM 122 N ILE A 10 8.465 8.827 -5.921 1.00 0.00 N ATOM 123 CA ILE A 10 8.636 7.371 -6.106 1.00 0.00 C ATOM 124 C ILE A 10 7.882 6.577 -5.020 1.00 0.00 C ATOM 125 O ILE A 10 7.634 7.087 -3.921 1.00 0.00 O ATOM 126 CB ILE A 10 10.157 7.061 -6.151 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.439 5.721 -6.861 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.812 7.138 -4.758 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.924 5.424 -7.095 1.00 0.00 C ATOM 0 H ILE A 10 8.862 9.154 -5.040 1.00 0.00 H new ATOM 0 HA ILE A 10 8.194 7.052 -7.050 1.00 0.00 H new ATOM 0 HB ILE A 10 10.626 7.843 -6.748 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.009 4.913 -6.268 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.926 5.719 -7.822 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.875 6.913 -4.843 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.684 8.141 -4.351 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.340 6.414 -4.094 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.028 4.463 -7.599 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.358 6.208 -7.715 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.443 5.390 -6.137 1.00 0.00 H new ATOM 141 N CYS A 11 7.550 5.310 -5.287 1.00 0.00 N ATOM 142 CA CYS A 11 7.069 4.353 -4.271 1.00 0.00 C ATOM 143 C CYS A 11 7.588 2.929 -4.539 1.00 0.00 C ATOM 144 O CYS A 11 8.443 2.733 -5.398 1.00 0.00 O ATOM 145 CB CYS A 11 5.533 4.421 -4.148 1.00 0.00 C ATOM 146 SG CYS A 11 4.561 3.393 -5.288 1.00 0.00 S ATOM 0 H CYS A 11 7.606 4.910 -6.224 1.00 0.00 H new ATOM 0 HA CYS A 11 7.480 4.641 -3.304 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.263 4.143 -3.129 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.229 5.459 -4.286 1.00 0.00 H new ATOM 151 N SER A 12 7.106 1.926 -3.806 1.00 0.00 N ATOM 152 CA SER A 12 7.470 0.516 -3.986 1.00 0.00 C ATOM 153 C SER A 12 6.245 -0.407 -4.035 1.00 0.00 C ATOM 154 O SER A 12 5.133 -0.008 -3.675 1.00 0.00 O ATOM 155 CB SER A 12 8.389 0.091 -2.834 1.00 0.00 C ATOM 156 OG SER A 12 7.661 -0.008 -1.619 1.00 0.00 O ATOM 0 H SER A 12 6.435 2.072 -3.052 1.00 0.00 H new ATOM 0 HA SER A 12 7.979 0.422 -4.945 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.850 -0.869 -3.066 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.197 0.814 -2.721 1.00 0.00 H new ATOM 0 HG SER A 12 8.265 -0.282 -0.897 1.00 0.00 H new ATOM 162 N LEU A 13 6.449 -1.671 -4.421 1.00 0.00 N ATOM 163 CA LEU A 13 5.404 -2.700 -4.399 1.00 0.00 C ATOM 164 C LEU A 13 4.872 -2.954 -2.979 1.00 0.00 C ATOM 165 O LEU A 13 3.685 -3.208 -2.798 1.00 0.00 O ATOM 166 CB LEU A 13 5.984 -3.997 -4.993 1.00 0.00 C ATOM 167 CG LEU A 13 6.497 -3.904 -6.447 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.800 -5.308 -6.979 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.522 -3.209 -7.407 1.00 0.00 C ATOM 0 H LEU A 13 7.349 -2.011 -4.759 1.00 0.00 H new ATOM 0 HA LEU A 13 4.559 -2.352 -4.993 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.806 -4.328 -4.359 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.216 -4.769 -4.948 1.00 0.00 H new ATOM 0 HG LEU A 13 7.397 -3.291 -6.410 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.162 -5.238 -8.005 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.563 -5.776 -6.357 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.892 -5.910 -6.955 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.953 -3.183 -8.408 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.581 -3.759 -7.432 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.338 -2.191 -7.064 1.00 0.00 H new ATOM 181 N TYR A 14 5.719 -2.800 -1.959 1.00 0.00 N ATOM 182 CA TYR A 14 5.297 -2.841 -0.553 1.00 0.00 C ATOM 183 C TYR A 14 4.358 -1.681 -0.174 1.00 0.00 C ATOM 184 O TYR A 14 3.436 -1.860 0.623 1.00 0.00 O ATOM 185 CB TYR A 14 6.546 -2.867 0.338 1.00 0.00 C ATOM 186 CG TYR A 14 6.249 -2.971 1.822 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.896 -4.216 2.385 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.310 -1.828 2.644 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.613 -4.322 3.758 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.022 -1.925 4.019 1.00 0.00 C ATOM 191 CZ TYR A 14 5.678 -3.176 4.582 1.00 0.00 C ATOM 192 OH TYR A 14 5.406 -3.287 5.915 1.00 0.00 O ATOM 0 H TYR A 14 6.719 -2.643 -2.083 1.00 0.00 H new ATOM 0 HA TYR A 14 4.713 -3.748 -0.398 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.171 -3.710 0.044 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.126 -1.962 0.158 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.843 -5.093 1.757 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.579 -0.873 2.217 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.346 -5.279 4.183 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.064 -1.045 4.643 1.00 0.00 H new ATOM 0 HH TYR A 14 5.495 -2.409 6.341 1.00 0.00 H new ATOM 202 N GLN A 15 4.540 -0.504 -0.785 1.00 0.00 N ATOM 203 CA GLN A 15 3.618 0.629 -0.631 1.00 0.00 C ATOM 204 C GLN A 15 2.323 0.440 -1.437 1.00 0.00 C ATOM 205 O GLN A 15 1.280 0.931 -1.004 1.00 0.00 O ATOM 206 CB GLN A 15 4.305 1.955 -1.007 1.00 0.00 C ATOM 207 CG GLN A 15 5.470 2.336 -0.076 1.00 0.00 C ATOM 208 CD GLN A 15 5.021 2.569 1.370 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.135 1.705 2.230 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.464 3.723 1.685 1.00 0.00 N ATOM 0 H GLN A 15 5.330 -0.310 -1.400 1.00 0.00 H new ATOM 0 HA GLN A 15 3.339 0.669 0.422 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.677 1.884 -2.029 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.564 2.754 -0.993 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.219 1.545 -0.096 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.950 3.239 -0.453 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.363 4.451 0.977 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.134 3.887 2.636 1.00 0.00 H new ATOM 219 N LEU A 16 2.344 -0.305 -2.552 1.00 0.00 N ATOM 220 CA LEU A 16 1.117 -0.735 -3.239 1.00 0.00 C ATOM 221 C LEU A 16 0.334 -1.767 -2.409 1.00 0.00 C ATOM 222 O LEU A 16 -0.886 -1.673 -2.328 1.00 0.00 O ATOM 223 CB LEU A 16 1.439 -1.301 -4.636 1.00 0.00 C ATOM 224 CG LEU A 16 2.120 -0.327 -5.620 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.213 -1.003 -6.995 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.376 1.009 -5.760 1.00 0.00 C ATOM 0 H LEU A 16 3.203 -0.624 -3.000 1.00 0.00 H new ATOM 0 HA LEU A 16 0.486 0.146 -3.357 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.083 -2.172 -4.514 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.511 -1.652 -5.087 1.00 0.00 H new ATOM 0 HG LEU A 16 3.108 -0.097 -5.221 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.693 -0.326 -7.702 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.801 -1.917 -6.912 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.211 -1.247 -7.349 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.906 1.648 -6.466 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.365 0.826 -6.125 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.328 1.502 -4.789 1.00 0.00 H new ATOM 238 N GLU A 17 1.013 -2.718 -1.754 1.00 0.00 N ATOM 239 CA GLU A 17 0.373 -3.792 -0.973 1.00 0.00 C ATOM 240 C GLU A 17 -0.533 -3.268 0.166 1.00 0.00 C ATOM 241 O GLU A 17 -1.503 -3.927 0.549 1.00 0.00 O ATOM 242 CB GLU A 17 1.450 -4.752 -0.437 1.00 0.00 C ATOM 243 CG GLU A 17 0.834 -6.012 0.191 1.00 0.00 C ATOM 244 CD GLU A 17 1.865 -7.121 0.444 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.940 -6.853 1.031 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.573 -8.287 0.084 1.00 0.00 O ATOM 0 H GLU A 17 2.032 -2.766 -1.750 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.293 -4.331 -1.647 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.116 -5.040 -1.250 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.058 -4.236 0.306 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.357 -5.745 1.134 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.052 -6.393 -0.465 1.00 0.00 H new ATOM 253 N ASN A 18 -0.281 -2.049 0.662 1.00 0.00 N ATOM 254 CA ASN A 18 -1.145 -1.343 1.614 1.00 0.00 C ATOM 255 C ASN A 18 -2.613 -1.194 1.137 1.00 0.00 C ATOM 256 O ASN A 18 -3.525 -1.081 1.959 1.00 0.00 O ATOM 257 CB ASN A 18 -0.512 0.037 1.864 1.00 0.00 C ATOM 258 CG ASN A 18 -1.295 0.875 2.869 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.251 0.641 4.071 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.030 1.873 2.409 1.00 0.00 N ATOM 0 H ASN A 18 0.549 -1.515 0.405 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.207 -1.932 2.529 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.507 -0.097 2.226 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.447 0.578 0.920 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.564 2.453 3.056 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.063 2.063 1.407 1.00 0.00 H new ATOM 267 N TYR A 19 -2.847 -1.197 -0.179 1.00 0.00 N ATOM 268 CA TYR A 19 -4.144 -0.976 -0.825 1.00 0.00 C ATOM 269 C TYR A 19 -4.832 -2.270 -1.313 1.00 0.00 C ATOM 270 O TYR A 19 -5.906 -2.216 -1.918 1.00 0.00 O ATOM 271 CB TYR A 19 -3.927 0.039 -1.955 1.00 0.00 C ATOM 272 CG TYR A 19 -3.486 1.395 -1.442 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.443 2.332 -1.010 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.114 1.694 -1.319 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.036 3.566 -0.468 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.702 2.917 -0.764 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.662 3.864 -0.346 1.00 0.00 C ATOM 278 OH TYR A 19 -2.259 5.050 0.184 1.00 0.00 O ATOM 0 H TYR A 19 -2.101 -1.362 -0.855 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.844 -0.582 -0.088 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.177 -0.346 -2.645 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.852 0.152 -2.520 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.495 2.103 -1.095 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.376 0.980 -1.653 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.775 4.284 -0.146 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.649 3.133 -0.657 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.280 5.088 0.194 1.00 0.00 H new ATOM 288 N CYS A 20 -4.249 -3.441 -1.033 1.00 0.00 N ATOM 289 CA CYS A 20 -4.943 -4.729 -1.184 1.00 0.00 C ATOM 290 C CYS A 20 -6.151 -4.838 -0.231 1.00 0.00 C ATOM 291 O CYS A 20 -6.158 -4.244 0.854 1.00 0.00 O ATOM 292 CB CYS A 20 -3.980 -5.902 -0.963 1.00 0.00 C ATOM 293 SG CYS A 20 -2.509 -5.922 -2.024 1.00 0.00 S ATOM 0 H CYS A 20 -3.289 -3.525 -0.697 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.317 -4.777 -2.207 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.655 -5.890 0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.528 -6.832 -1.115 1.00 0.00 H new ATOM 352 N ASN B 3 11.542 -0.432 -5.750 1.00 0.00 N ATOM 353 CA ASN B 3 11.065 0.942 -5.909 1.00 0.00 C ATOM 354 C ASN B 3 11.010 1.343 -7.388 1.00 0.00 C ATOM 355 O ASN B 3 11.918 1.031 -8.165 1.00 0.00 O ATOM 356 CB ASN B 3 11.963 1.916 -5.133 1.00 0.00 C ATOM 357 CG ASN B 3 11.876 1.734 -3.623 1.00 0.00 C ATOM 358 OD1 ASN B 3 12.469 0.831 -3.051 1.00 0.00 O ATOM 359 ND2 ASN B 3 11.141 2.586 -2.934 1.00 0.00 N ATOM 0 HA ASN B 3 10.054 0.992 -5.504 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.997 1.779 -5.451 1.00 0.00 H new ATOM 0 HB3 ASN B 3 11.684 2.939 -5.387 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.066 2.492 -1.921 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.647 3.338 -3.414 1.00 0.00 H new ATOM 366 N GLN B 4 9.941 2.039 -7.771 1.00 0.00 N ATOM 367 CA GLN B 4 9.623 2.394 -9.156 1.00 0.00 C ATOM 368 C GLN B 4 8.795 3.689 -9.199 1.00 0.00 C ATOM 369 O GLN B 4 8.065 4.005 -8.259 1.00 0.00 O ATOM 370 CB GLN B 4 8.815 1.257 -9.821 1.00 0.00 C ATOM 371 CG GLN B 4 9.550 -0.092 -9.933 1.00 0.00 C ATOM 372 CD GLN B 4 8.765 -1.092 -10.782 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.062 -1.324 -11.949 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.733 -1.712 -10.245 1.00 0.00 N ATOM 0 H GLN B 4 9.249 2.383 -7.105 1.00 0.00 H new ATOM 0 HA GLN B 4 10.558 2.545 -9.696 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.897 1.106 -9.254 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.523 1.577 -10.821 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.535 0.065 -10.373 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.708 -0.505 -8.937 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.476 -1.528 -9.275 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.192 -2.376 -10.799 1.00 0.00 H new ATOM 383 N HIS B 5 8.873 4.418 -10.312 1.00 0.00 N ATOM 384 CA HIS B 5 7.887 5.444 -10.645 1.00 0.00 C ATOM 385 C HIS B 5 6.735 4.777 -11.419 1.00 0.00 C ATOM 386 O HIS B 5 6.963 4.132 -12.447 1.00 0.00 O ATOM 387 CB HIS B 5 8.533 6.562 -11.474 1.00 0.00 C ATOM 388 CG HIS B 5 9.530 7.402 -10.717 1.00 0.00 C ATOM 389 ND1 HIS B 5 9.238 8.415 -9.835 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.894 7.353 -10.826 1.00 0.00 C ATOM 391 CE1 HIS B 5 10.390 8.971 -9.435 1.00 0.00 C ATOM 392 NE2 HIS B 5 11.439 8.354 -10.008 1.00 0.00 N ATOM 0 H HIS B 5 9.616 4.315 -11.003 1.00 0.00 H new ATOM 0 HA HIS B 5 7.498 5.899 -9.734 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.031 6.117 -12.336 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.748 7.212 -11.860 1.00 0.00 H new ATOM 0 HD1 HIS B 5 8.304 8.696 -9.536 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.455 6.662 -11.437 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.466 9.800 -8.747 1.00 0.00 H new ATOM 400 N LEU B 6 5.507 4.914 -10.919 1.00 0.00 N ATOM 401 CA LEU B 6 4.311 4.221 -11.399 1.00 0.00 C ATOM 402 C LEU B 6 3.135 5.204 -11.363 1.00 0.00 C ATOM 403 O LEU B 6 3.024 6.017 -10.448 1.00 0.00 O ATOM 404 CB LEU B 6 4.011 2.998 -10.505 1.00 0.00 C ATOM 405 CG LEU B 6 5.112 1.919 -10.393 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.719 0.901 -9.314 1.00 0.00 C ATOM 407 CD2 LEU B 6 5.320 1.176 -11.720 1.00 0.00 C ATOM 0 H LEU B 6 5.310 5.537 -10.136 1.00 0.00 H new ATOM 0 HA LEU B 6 4.469 3.867 -12.418 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.789 3.360 -9.501 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.106 2.520 -10.879 1.00 0.00 H new ATOM 0 HG LEU B 6 6.043 2.421 -10.132 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.494 0.139 -9.233 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.609 1.410 -8.356 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.774 0.430 -9.585 1.00 0.00 H new ATOM 0 HD21 LEU B 6 6.102 0.426 -11.599 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.391 0.687 -12.013 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.615 1.886 -12.492 1.00 0.00 H new ATOM 419 N CYS B 7 2.246 5.134 -12.352 1.00 0.00 N ATOM 420 CA CYS B 7 1.148 6.094 -12.524 1.00 0.00 C ATOM 421 C CYS B 7 -0.083 5.456 -13.165 1.00 0.00 C ATOM 422 O CYS B 7 0.037 4.508 -13.948 1.00 0.00 O ATOM 423 CB CYS B 7 1.649 7.272 -13.369 1.00 0.00 C ATOM 424 SG CYS B 7 0.939 8.892 -12.981 1.00 0.00 S ATOM 0 H CYS B 7 2.264 4.404 -13.065 1.00 0.00 H new ATOM 0 HA CYS B 7 0.838 6.444 -11.539 1.00 0.00 H new ATOM 0 HB2 CYS B 7 2.731 7.337 -13.259 1.00 0.00 H new ATOM 0 HB3 CYS B 7 1.448 7.052 -14.417 1.00 0.00 H new ATOM 429 N GLY B 8 -1.260 5.991 -12.836 1.00 0.00 N ATOM 430 CA GLY B 8 -2.559 5.652 -13.442 1.00 0.00 C ATOM 431 C GLY B 8 -2.790 4.151 -13.640 1.00 0.00 C ATOM 432 O GLY B 8 -2.674 3.353 -12.708 1.00 0.00 O ATOM 0 H GLY B 8 -1.343 6.703 -12.110 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.355 6.050 -12.813 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.637 6.150 -14.408 1.00 0.00 H new ATOM 436 N SER B 9 -3.095 3.759 -14.873 1.00 0.00 N ATOM 437 CA SER B 9 -3.393 2.371 -15.260 1.00 0.00 C ATOM 438 C SER B 9 -2.208 1.421 -15.029 1.00 0.00 C ATOM 439 O SER B 9 -2.404 0.256 -14.693 1.00 0.00 O ATOM 440 CB SER B 9 -3.803 2.323 -16.740 1.00 0.00 C ATOM 441 OG SER B 9 -4.878 3.217 -17.013 1.00 0.00 O ATOM 0 H SER B 9 -3.145 4.410 -15.657 1.00 0.00 H new ATOM 0 HA SER B 9 -4.211 2.031 -14.624 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.947 2.580 -17.364 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.097 1.307 -17.004 1.00 0.00 H new ATOM 0 HG SER B 9 -5.114 3.164 -17.963 1.00 0.00 H new ATOM 447 N HIS B 10 -0.967 1.906 -15.144 1.00 0.00 N ATOM 448 CA HIS B 10 0.238 1.110 -14.891 1.00 0.00 C ATOM 449 C HIS B 10 0.428 0.838 -13.388 1.00 0.00 C ATOM 450 O HIS B 10 0.801 -0.274 -13.007 1.00 0.00 O ATOM 451 CB HIS B 10 1.448 1.834 -15.501 1.00 0.00 C ATOM 452 CG HIS B 10 1.340 2.050 -16.990 1.00 0.00 C ATOM 453 ND1 HIS B 10 1.472 1.090 -17.970 1.00 0.00 N ATOM 454 CD2 HIS B 10 1.078 3.235 -17.623 1.00 0.00 C ATOM 455 CE1 HIS B 10 1.294 1.686 -19.163 1.00 0.00 C ATOM 456 NE2 HIS B 10 1.050 3.001 -19.005 1.00 0.00 N ATOM 0 H HIS B 10 -0.770 2.869 -15.417 1.00 0.00 H new ATOM 0 HA HIS B 10 0.134 0.134 -15.365 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.567 2.800 -15.011 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.349 1.257 -15.291 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.920 4.188 -17.140 1.00 0.00 H new ATOM 0 HE1 HIS B 10 1.340 1.180 -20.116 1.00 0.00 H new ATOM 0 HE2 HIS B 10 0.880 3.687 -19.741 1.00 0.00 H new ATOM 464 N LEU B 11 0.102 1.810 -12.519 1.00 0.00 N ATOM 465 CA LEU B 11 0.039 1.585 -11.072 1.00 0.00 C ATOM 466 C LEU B 11 -1.094 0.625 -10.717 1.00 0.00 C ATOM 467 O LEU B 11 -0.873 -0.286 -9.930 1.00 0.00 O ATOM 468 CB LEU B 11 -0.081 2.933 -10.335 1.00 0.00 C ATOM 469 CG LEU B 11 -0.082 2.773 -8.796 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.659 3.957 -8.167 1.00 0.00 C ATOM 471 CD2 LEU B 11 -1.490 2.678 -8.185 1.00 0.00 C ATOM 0 H LEU B 11 -0.123 2.764 -12.800 1.00 0.00 H new ATOM 0 HA LEU B 11 0.963 1.110 -10.743 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.747 3.578 -10.629 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.999 3.432 -10.645 1.00 0.00 H new ATOM 0 HG LEU B 11 0.418 1.829 -8.580 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.662 3.850 -7.082 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.686 3.979 -8.532 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.158 4.886 -8.439 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.411 2.567 -7.104 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.049 3.584 -8.417 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.010 1.815 -8.601 1.00 0.00 H new ATOM 483 N VAL B 12 -2.281 0.800 -11.299 1.00 0.00 N ATOM 484 CA VAL B 12 -3.436 -0.094 -11.068 1.00 0.00 C ATOM 485 C VAL B 12 -3.142 -1.536 -11.521 1.00 0.00 C ATOM 486 O VAL B 12 -3.541 -2.477 -10.838 1.00 0.00 O ATOM 487 CB VAL B 12 -4.716 0.474 -11.723 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.891 -0.518 -11.753 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.182 1.731 -10.967 1.00 0.00 C ATOM 0 H VAL B 12 -2.478 1.564 -11.946 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.613 -0.138 -9.993 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.441 0.699 -12.753 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.752 -0.047 -12.227 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.604 -1.404 -12.319 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.150 -0.806 -10.734 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.084 2.124 -11.436 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.395 1.474 -9.929 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.397 2.487 -11.000 1.00 0.00 H new ATOM 499 N GLU B 13 -2.401 -1.718 -12.619 1.00 0.00 N ATOM 500 CA GLU B 13 -1.907 -3.028 -13.067 1.00 0.00 C ATOM 501 C GLU B 13 -0.891 -3.622 -12.078 1.00 0.00 C ATOM 502 O GLU B 13 -1.029 -4.774 -11.670 1.00 0.00 O ATOM 503 CB GLU B 13 -1.295 -2.886 -14.469 1.00 0.00 C ATOM 504 CG GLU B 13 -0.859 -4.225 -15.074 1.00 0.00 C ATOM 505 CD GLU B 13 -0.403 -4.043 -16.530 1.00 0.00 C ATOM 506 OE1 GLU B 13 0.709 -3.514 -16.762 1.00 0.00 O ATOM 507 OE2 GLU B 13 -1.155 -4.435 -17.453 1.00 0.00 O ATOM 0 H GLU B 13 -2.123 -0.951 -13.231 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.747 -3.722 -13.108 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.022 -2.415 -15.130 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.434 -2.220 -14.417 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.046 -4.648 -14.484 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.686 -4.934 -15.033 1.00 0.00 H new ATOM 514 N ALA B 14 0.107 -2.841 -11.650 1.00 0.00 N ATOM 515 CA ALA B 14 1.092 -3.280 -10.655 1.00 0.00 C ATOM 516 C ALA B 14 0.422 -3.662 -9.319 1.00 0.00 C ATOM 517 O ALA B 14 0.715 -4.717 -8.754 1.00 0.00 O ATOM 518 CB ALA B 14 2.143 -2.173 -10.488 1.00 0.00 C ATOM 0 H ALA B 14 0.255 -1.888 -11.983 1.00 0.00 H new ATOM 0 HA ALA B 14 1.586 -4.187 -11.003 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.884 -2.483 -9.751 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.635 -1.992 -11.443 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.657 -1.258 -10.151 1.00 0.00 H new ATOM 524 N LEU B 15 -0.527 -2.850 -8.848 1.00 0.00 N ATOM 525 CA LEU B 15 -1.331 -3.077 -7.649 1.00 0.00 C ATOM 526 C LEU B 15 -2.105 -4.397 -7.748 1.00 0.00 C ATOM 527 O LEU B 15 -1.971 -5.247 -6.874 1.00 0.00 O ATOM 528 CB LEU B 15 -2.240 -1.845 -7.471 1.00 0.00 C ATOM 529 CG LEU B 15 -3.218 -1.899 -6.287 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.513 -2.120 -4.945 1.00 0.00 C ATOM 531 CD2 LEU B 15 -4.007 -0.583 -6.224 1.00 0.00 C ATOM 0 H LEU B 15 -0.766 -1.975 -9.316 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.705 -3.185 -6.763 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.608 -0.965 -7.355 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.815 -1.706 -8.386 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.880 -2.749 -6.453 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.253 -2.149 -4.146 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.969 -3.064 -4.971 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.814 -1.304 -4.762 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.703 -0.616 -5.386 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.316 0.249 -6.090 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.563 -0.447 -7.152 1.00 0.00 H new ATOM 543 N TYR B 16 -2.830 -4.618 -8.847 1.00 0.00 N ATOM 544 CA TYR B 16 -3.502 -5.894 -9.127 1.00 0.00 C ATOM 545 C TYR B 16 -2.544 -7.101 -9.087 1.00 0.00 C ATOM 546 O TYR B 16 -2.877 -8.130 -8.496 1.00 0.00 O ATOM 547 CB TYR B 16 -4.214 -5.802 -10.485 1.00 0.00 C ATOM 548 CG TYR B 16 -4.776 -7.122 -10.980 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.834 -7.748 -10.288 1.00 0.00 C ATOM 550 CD2 TYR B 16 -4.204 -7.754 -12.105 1.00 0.00 C ATOM 551 CE1 TYR B 16 -6.321 -8.997 -10.716 1.00 0.00 C ATOM 552 CE2 TYR B 16 -4.692 -8.999 -12.541 1.00 0.00 C ATOM 553 CZ TYR B 16 -5.753 -9.624 -11.849 1.00 0.00 C ATOM 554 OH TYR B 16 -6.231 -10.832 -12.262 1.00 0.00 O ATOM 0 H TYR B 16 -2.970 -3.915 -9.573 1.00 0.00 H new ATOM 0 HA TYR B 16 -4.232 -6.066 -8.336 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -5.026 -5.079 -10.409 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.513 -5.417 -11.226 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.272 -7.267 -9.426 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.389 -7.280 -12.633 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -7.127 -9.476 -10.180 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.255 -9.477 -13.405 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.735 -11.127 -13.054 1.00 0.00 H new ATOM 564 N LEU B 17 -1.339 -6.970 -9.653 1.00 0.00 N ATOM 565 CA LEU B 17 -0.328 -8.037 -9.687 1.00 0.00 C ATOM 566 C LEU B 17 0.356 -8.273 -8.328 1.00 0.00 C ATOM 567 O LEU B 17 0.659 -9.416 -7.991 1.00 0.00 O ATOM 568 CB LEU B 17 0.698 -7.732 -10.795 1.00 0.00 C ATOM 569 CG LEU B 17 0.137 -7.842 -12.231 1.00 0.00 C ATOM 570 CD1 LEU B 17 1.168 -7.286 -13.224 1.00 0.00 C ATOM 571 CD2 LEU B 17 -0.218 -9.287 -12.613 1.00 0.00 C ATOM 0 H LEU B 17 -1.033 -6.109 -10.107 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.841 -8.972 -9.913 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.087 -6.725 -10.646 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.540 -8.417 -10.693 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.784 -7.260 -12.270 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.775 -7.362 -14.238 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.370 -6.241 -12.991 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.092 -7.860 -13.149 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.608 -9.309 -13.631 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.675 -9.909 -12.553 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.974 -9.670 -11.927 1.00 0.00 H new ATOM 583 N VAL B 18 0.542 -7.223 -7.526 1.00 0.00 N ATOM 584 CA VAL B 18 1.013 -7.301 -6.130 1.00 0.00 C ATOM 585 C VAL B 18 -0.016 -8.025 -5.261 1.00 0.00 C ATOM 586 O VAL B 18 0.343 -8.922 -4.501 1.00 0.00 O ATOM 587 CB VAL B 18 1.319 -5.892 -5.557 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.430 -5.847 -4.021 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.644 -5.369 -6.135 1.00 0.00 C ATOM 0 H VAL B 18 0.366 -6.266 -7.832 1.00 0.00 H new ATOM 0 HA VAL B 18 1.942 -7.871 -6.120 1.00 0.00 H new ATOM 0 HB VAL B 18 0.471 -5.272 -5.847 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.645 -4.827 -3.701 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.489 -6.175 -3.578 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.234 -6.507 -3.695 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.853 -4.379 -5.729 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.452 -6.050 -5.866 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.568 -5.307 -7.221 1.00 0.00 H new ATOM 599 N CYS B 19 -1.294 -7.656 -5.379 1.00 0.00 N ATOM 600 CA CYS B 19 -2.359 -8.225 -4.543 1.00 0.00 C ATOM 601 C CYS B 19 -2.755 -9.645 -4.971 1.00 0.00 C ATOM 602 O CYS B 19 -3.036 -10.482 -4.110 1.00 0.00 O ATOM 603 CB CYS B 19 -3.569 -7.284 -4.545 1.00 0.00 C ATOM 604 SG CYS B 19 -3.207 -5.628 -3.910 1.00 0.00 S ATOM 0 H CYS B 19 -1.620 -6.961 -6.050 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.974 -8.316 -3.527 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.949 -7.198 -5.563 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.364 -7.728 -3.945 1.00 0.00 H new ATOM 609 N GLY B 20 -2.753 -9.933 -6.274 1.00 0.00 N ATOM 610 CA GLY B 20 -3.143 -11.230 -6.836 1.00 0.00 C ATOM 611 C GLY B 20 -4.609 -11.548 -6.541 1.00 0.00 C ATOM 612 O GLY B 20 -5.481 -10.688 -6.670 1.00 0.00 O ATOM 0 H GLY B 20 -2.474 -9.257 -6.985 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -2.980 -11.225 -7.914 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.509 -12.013 -6.421 1.00 0.00 H new ATOM 616 N GLU B 21 -4.876 -12.783 -6.105 1.00 0.00 N ATOM 617 CA GLU B 21 -6.213 -13.274 -5.742 1.00 0.00 C ATOM 618 C GLU B 21 -6.884 -12.515 -4.579 1.00 0.00 C ATOM 619 O GLU B 21 -8.106 -12.586 -4.426 1.00 0.00 O ATOM 620 CB GLU B 21 -6.145 -14.782 -5.431 1.00 0.00 C ATOM 621 CG GLU B 21 -5.304 -15.150 -4.197 1.00 0.00 C ATOM 622 CD GLU B 21 -5.265 -16.674 -4.000 1.00 0.00 C ATOM 623 OE1 GLU B 21 -6.163 -17.227 -3.319 1.00 0.00 O ATOM 624 OE2 GLU B 21 -4.330 -17.333 -4.520 1.00 0.00 O ATOM 0 H GLU B 21 -4.149 -13.490 -5.991 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.847 -13.088 -6.609 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -7.159 -15.155 -5.286 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -5.736 -15.299 -6.299 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -4.290 -14.768 -4.315 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -5.723 -14.674 -3.310 1.00 0.00 H new ATOM 631 N ARG B 22 -6.110 -11.776 -3.775 1.00 0.00 N ATOM 632 CA ARG B 22 -6.613 -10.998 -2.632 1.00 0.00 C ATOM 633 C ARG B 22 -7.545 -9.845 -3.046 1.00 0.00 C ATOM 634 O ARG B 22 -8.440 -9.484 -2.281 1.00 0.00 O ATOM 635 CB ARG B 22 -5.438 -10.435 -1.812 1.00 0.00 C ATOM 636 CG ARG B 22 -4.553 -11.538 -1.207 1.00 0.00 C ATOM 637 CD ARG B 22 -3.381 -10.974 -0.396 1.00 0.00 C ATOM 638 NE ARG B 22 -2.310 -10.446 -1.266 1.00 0.00 N ATOM 639 CZ ARG B 22 -1.188 -9.864 -0.853 1.00 0.00 C ATOM 640 NH1 ARG B 22 -0.931 -9.620 0.412 1.00 0.00 N ATOM 641 NH2 ARG B 22 -0.250 -9.496 -1.692 1.00 0.00 N ATOM 0 H ARG B 22 -5.101 -11.699 -3.901 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.202 -11.688 -2.028 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -4.829 -9.795 -2.450 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -5.828 -9.807 -1.011 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -5.161 -12.175 -0.565 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -4.166 -12.168 -2.008 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -3.741 -10.180 0.258 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.975 -11.756 0.246 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.443 -10.536 -2.273 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.608 -9.880 1.129 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.054 -9.171 0.677 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.370 -9.654 -2.693 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.600 -9.052 -1.344 1.00 0.00 H new ATOM 655 N GLY B 23 -7.348 -9.258 -4.236 1.00 0.00 N ATOM 656 CA GLY B 23 -8.063 -8.058 -4.703 1.00 0.00 C ATOM 657 C GLY B 23 -7.528 -6.764 -4.078 1.00 0.00 C ATOM 658 O GLY B 23 -6.620 -6.784 -3.245 1.00 0.00 O ATOM 0 H GLY B 23 -6.674 -9.610 -4.915 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.982 -7.992 -5.788 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.123 -8.158 -4.468 1.00 0.00 H new ATOM 662 N PHE B 24 -8.091 -5.621 -4.481 1.00 0.00 N ATOM 663 CA PHE B 24 -7.607 -4.280 -4.124 1.00 0.00 C ATOM 664 C PHE B 24 -8.695 -3.200 -4.266 1.00 0.00 C ATOM 665 O PHE B 24 -9.729 -3.426 -4.900 1.00 0.00 O ATOM 666 CB PHE B 24 -6.385 -3.933 -4.999 1.00 0.00 C ATOM 667 CG PHE B 24 -6.714 -3.626 -6.449 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.853 -4.670 -7.383 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.905 -2.293 -6.862 1.00 0.00 C ATOM 670 CE1 PHE B 24 -7.196 -4.381 -8.717 1.00 0.00 C ATOM 671 CE2 PHE B 24 -7.231 -2.006 -8.200 1.00 0.00 C ATOM 672 CZ PHE B 24 -7.379 -3.049 -9.126 1.00 0.00 C ATOM 0 H PHE B 24 -8.917 -5.600 -5.080 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.323 -4.296 -3.072 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.876 -3.072 -4.565 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.683 -4.767 -4.968 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.696 -5.693 -7.076 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.801 -1.489 -6.149 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.319 -5.185 -9.428 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -7.367 -0.982 -8.514 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.633 -2.829 -10.152 1.00 0.00 H new ATOM 682 N PHE B 25 -8.415 -2.006 -3.735 1.00 0.00 N ATOM 683 CA PHE B 25 -9.144 -0.773 -4.041 1.00 0.00 C ATOM 684 C PHE B 25 -8.293 0.477 -3.767 1.00 0.00 C ATOM 685 O PHE B 25 -7.738 0.644 -2.681 1.00 0.00 O ATOM 686 CB PHE B 25 -10.467 -0.708 -3.253 1.00 0.00 C ATOM 687 CG PHE B 25 -11.249 0.568 -3.530 1.00 0.00 C ATOM 688 CD1 PHE B 25 -11.992 0.701 -4.718 1.00 0.00 C ATOM 689 CD2 PHE B 25 -11.181 1.647 -2.625 1.00 0.00 C ATOM 690 CE1 PHE B 25 -12.655 1.910 -5.006 1.00 0.00 C ATOM 691 CE2 PHE B 25 -11.843 2.855 -2.916 1.00 0.00 C ATOM 692 CZ PHE B 25 -12.580 2.986 -4.105 1.00 0.00 C ATOM 0 H PHE B 25 -7.658 -1.868 -3.065 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.373 -0.789 -5.107 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -11.082 -1.570 -3.510 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.254 -0.775 -2.186 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -12.054 -0.126 -5.410 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.620 1.547 -1.707 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.221 2.010 -5.920 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.784 3.682 -2.224 1.00 0.00 H new ATOM 0 HZ PHE B 25 -13.088 3.913 -4.326 1.00 0.00 H new