USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 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 Set 1.1: A 5 GLN : amide:sc= 0.861 K(o=2.4,f=-1.5!) USER MOD Set 1.2: A 12 SER OG : rot 180:sc= 0.574 USER MOD Set 1.3: A 15 GLN : amide:sc= 0.938 K(o=2.4,f=-1.5) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0115 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0913 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 1.15 K(o=1.1,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc=-0.00135 K(o=-0.0013,f=-0.83) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.822 K(o=0.82,f=-2.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00261 USER MOD Single : B 10 HIS : no HE2:sc= 0.141 K(o=0.14,f=-1.5) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -2.146 6.872 -6.258 1.00 0.00 N ATOM 30 CA VAL A 3 -1.778 7.690 -7.435 1.00 0.00 C ATOM 31 C VAL A 3 -1.039 8.976 -7.017 1.00 0.00 C ATOM 32 O VAL A 3 -0.051 9.347 -7.648 1.00 0.00 O ATOM 33 CB VAL A 3 -3.021 8.045 -8.289 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.718 9.036 -9.428 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.633 6.788 -8.930 1.00 0.00 C ATOM 0 HA VAL A 3 -1.104 7.087 -8.043 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.716 8.510 -7.590 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.632 9.240 -9.985 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.333 9.966 -9.009 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.974 8.604 -10.097 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.503 7.069 -9.523 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.894 6.311 -9.574 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.936 6.092 -8.148 1.00 0.00 H new ATOM 45 N GLU A 4 -1.457 9.628 -5.924 1.00 0.00 N ATOM 46 CA GLU A 4 -0.841 10.870 -5.430 1.00 0.00 C ATOM 47 C GLU A 4 0.469 10.625 -4.645 1.00 0.00 C ATOM 48 O GLU A 4 1.106 11.568 -4.177 1.00 0.00 O ATOM 49 CB GLU A 4 -1.890 11.667 -4.625 1.00 0.00 C ATOM 50 CG GLU A 4 -1.595 13.174 -4.582 1.00 0.00 C ATOM 51 CD GLU A 4 -2.749 13.955 -3.944 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.740 14.149 -2.706 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.668 14.387 -4.681 1.00 0.00 O ATOM 0 H GLU A 4 -2.238 9.307 -5.352 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.531 11.470 -6.286 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.875 11.507 -5.064 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.929 11.281 -3.606 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.679 13.350 -4.018 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.422 13.541 -5.594 1.00 0.00 H new ATOM 60 N GLN A 5 0.900 9.363 -4.517 1.00 0.00 N ATOM 61 CA GLN A 5 2.241 8.988 -4.071 1.00 0.00 C ATOM 62 C GLN A 5 3.073 8.523 -5.273 1.00 0.00 C ATOM 63 O GLN A 5 4.067 9.162 -5.613 1.00 0.00 O ATOM 64 CB GLN A 5 2.125 7.899 -2.981 1.00 0.00 C ATOM 65 CG GLN A 5 3.474 7.400 -2.426 1.00 0.00 C ATOM 66 CD GLN A 5 4.183 8.373 -1.476 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.170 9.589 -1.636 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.828 7.882 -0.436 1.00 0.00 N ATOM 0 H GLN A 5 0.309 8.558 -4.727 1.00 0.00 H new ATOM 0 HA GLN A 5 2.754 9.845 -3.634 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.530 8.291 -2.156 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.579 7.049 -3.391 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.308 6.459 -1.901 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.137 7.185 -3.264 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.853 6.874 -0.281 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.301 8.510 0.213 1.00 0.00 H new ATOM 77 N CYS A 6 2.670 7.432 -5.935 1.00 0.00 N ATOM 78 CA CYS A 6 3.469 6.755 -6.963 1.00 0.00 C ATOM 79 C CYS A 6 3.708 7.567 -8.243 1.00 0.00 C ATOM 80 O CYS A 6 4.681 7.309 -8.958 1.00 0.00 O ATOM 81 CB CYS A 6 2.758 5.458 -7.362 1.00 0.00 C ATOM 82 SG CYS A 6 2.779 4.071 -6.202 1.00 0.00 S ATOM 0 H CYS A 6 1.767 6.988 -5.769 1.00 0.00 H new ATOM 0 HA CYS A 6 4.447 6.590 -6.511 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.716 5.701 -7.569 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.197 5.114 -8.298 1.00 0.00 H new ATOM 87 N CYS A 7 2.819 8.506 -8.579 1.00 0.00 N ATOM 88 CA CYS A 7 2.869 9.216 -9.866 1.00 0.00 C ATOM 89 C CYS A 7 3.768 10.465 -9.818 1.00 0.00 C ATOM 90 O CYS A 7 4.409 10.809 -10.817 1.00 0.00 O ATOM 91 CB CYS A 7 1.437 9.581 -10.290 1.00 0.00 C ATOM 92 SG CYS A 7 1.221 10.087 -12.019 1.00 0.00 S ATOM 0 H CYS A 7 2.050 8.796 -7.975 1.00 0.00 H new ATOM 0 HA CYS A 7 3.317 8.552 -10.606 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.794 8.722 -10.101 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.085 10.390 -9.649 1.00 0.00 H new ATOM 97 N THR A 8 3.812 11.137 -8.658 1.00 0.00 N ATOM 98 CA THR A 8 4.530 12.400 -8.408 1.00 0.00 C ATOM 99 C THR A 8 5.800 12.206 -7.584 1.00 0.00 C ATOM 100 O THR A 8 6.798 12.878 -7.834 1.00 0.00 O ATOM 101 CB THR A 8 3.602 13.387 -7.687 1.00 0.00 C ATOM 102 OG1 THR A 8 2.986 12.734 -6.598 1.00 0.00 O ATOM 103 CG2 THR A 8 2.508 13.903 -8.625 1.00 0.00 C ATOM 0 H THR A 8 3.325 10.800 -7.827 1.00 0.00 H new ATOM 0 HA THR A 8 4.830 12.794 -9.379 1.00 0.00 H new ATOM 0 HB THR A 8 4.202 14.231 -7.346 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.393 13.361 -6.133 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.866 14.600 -8.087 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.966 14.412 -9.473 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.912 13.064 -8.985 1.00 0.00 H new ATOM 111 N SER A 9 5.795 11.276 -6.636 1.00 0.00 N ATOM 112 CA SER A 9 6.973 10.804 -5.900 1.00 0.00 C ATOM 113 C SER A 9 7.288 9.341 -6.275 1.00 0.00 C ATOM 114 O SER A 9 6.712 8.780 -7.210 1.00 0.00 O ATOM 115 CB SER A 9 6.734 10.966 -4.386 1.00 0.00 C ATOM 116 OG SER A 9 7.958 10.852 -3.664 1.00 0.00 O ATOM 0 H SER A 9 4.937 10.808 -6.344 1.00 0.00 H new ATOM 0 HA SER A 9 7.841 11.404 -6.173 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.279 11.936 -4.187 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.031 10.207 -4.041 1.00 0.00 H new ATOM 0 HG SER A 9 7.784 10.960 -2.706 1.00 0.00 H new ATOM 122 N ILE A 10 8.226 8.708 -5.572 1.00 0.00 N ATOM 123 CA ILE A 10 8.556 7.279 -5.706 1.00 0.00 C ATOM 124 C ILE A 10 7.751 6.447 -4.692 1.00 0.00 C ATOM 125 O ILE A 10 7.477 6.910 -3.581 1.00 0.00 O ATOM 126 CB ILE A 10 10.092 7.096 -5.601 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.516 5.751 -6.220 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.601 7.278 -4.155 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.031 5.521 -6.244 1.00 0.00 C ATOM 0 H ILE A 10 8.797 9.183 -4.873 1.00 0.00 H new ATOM 0 HA ILE A 10 8.264 6.905 -6.687 1.00 0.00 H new ATOM 0 HB ILE A 10 10.570 7.886 -6.180 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.046 4.942 -5.661 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.135 5.697 -7.240 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.682 7.141 -4.130 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.354 8.281 -3.806 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.127 6.541 -3.507 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.245 4.552 -6.695 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.509 6.307 -6.829 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.418 5.540 -5.225 1.00 0.00 H new ATOM 141 N CYS A 11 7.373 5.216 -5.046 1.00 0.00 N ATOM 142 CA CYS A 11 6.689 4.282 -4.139 1.00 0.00 C ATOM 143 C CYS A 11 7.295 2.875 -4.182 1.00 0.00 C ATOM 144 O CYS A 11 7.972 2.488 -5.137 1.00 0.00 O ATOM 145 CB CYS A 11 5.185 4.271 -4.447 1.00 0.00 C ATOM 146 SG CYS A 11 4.744 3.584 -6.057 1.00 0.00 S ATOM 0 H CYS A 11 7.533 4.833 -5.978 1.00 0.00 H new ATOM 0 HA CYS A 11 6.833 4.633 -3.117 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.674 3.699 -3.672 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.810 5.293 -4.389 1.00 0.00 H new ATOM 151 N SER A 12 7.065 2.111 -3.119 1.00 0.00 N ATOM 152 CA SER A 12 7.553 0.735 -2.948 1.00 0.00 C ATOM 153 C SER A 12 6.437 -0.298 -3.149 1.00 0.00 C ATOM 154 O SER A 12 5.256 -0.009 -2.952 1.00 0.00 O ATOM 155 CB SER A 12 8.152 0.576 -1.542 1.00 0.00 C ATOM 156 OG SER A 12 7.194 0.817 -0.522 1.00 0.00 O ATOM 0 H SER A 12 6.517 2.438 -2.323 1.00 0.00 H new ATOM 0 HA SER A 12 8.314 0.554 -3.707 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.553 -0.432 -1.431 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.987 1.266 -1.424 1.00 0.00 H new ATOM 0 HG SER A 12 7.615 0.704 0.356 1.00 0.00 H new ATOM 162 N LEU A 13 6.800 -1.549 -3.462 1.00 0.00 N ATOM 163 CA LEU A 13 5.847 -2.659 -3.553 1.00 0.00 C ATOM 164 C LEU A 13 5.122 -2.901 -2.225 1.00 0.00 C ATOM 165 O LEU A 13 3.960 -3.288 -2.210 1.00 0.00 O ATOM 166 CB LEU A 13 6.586 -3.927 -4.001 1.00 0.00 C ATOM 167 CG LEU A 13 7.291 -3.848 -5.376 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.841 -5.234 -5.729 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.369 -3.370 -6.507 1.00 0.00 C ATOM 0 H LEU A 13 7.764 -1.818 -3.659 1.00 0.00 H new ATOM 0 HA LEU A 13 5.086 -2.397 -4.288 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.332 -4.176 -3.246 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.872 -4.750 -4.027 1.00 0.00 H new ATOM 0 HG LEU A 13 8.089 -3.111 -5.286 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.341 -5.192 -6.697 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.554 -5.548 -4.966 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.020 -5.950 -5.775 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.927 -3.338 -7.443 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.530 -4.059 -6.608 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.994 -2.373 -6.274 1.00 0.00 H new ATOM 181 N TYR A 14 5.777 -2.612 -1.100 1.00 0.00 N ATOM 182 CA TYR A 14 5.148 -2.617 0.223 1.00 0.00 C ATOM 183 C TYR A 14 4.071 -1.527 0.393 1.00 0.00 C ATOM 184 O TYR A 14 3.073 -1.749 1.083 1.00 0.00 O ATOM 185 CB TYR A 14 6.240 -2.474 1.288 1.00 0.00 C ATOM 186 CG TYR A 14 5.721 -2.479 2.717 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.196 -3.664 3.271 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.729 -1.294 3.480 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.686 -3.670 4.584 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.221 -1.294 4.795 1.00 0.00 C ATOM 191 CZ TYR A 14 4.698 -2.484 5.352 1.00 0.00 C ATOM 192 OH TYR A 14 4.191 -2.498 6.616 1.00 0.00 O ATOM 0 H TYR A 14 6.767 -2.366 -1.080 1.00 0.00 H new ATOM 0 HA TYR A 14 4.624 -3.566 0.338 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.955 -3.288 1.170 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.783 -1.545 1.114 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.185 -4.572 2.686 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.125 -0.383 3.056 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.286 -4.581 5.004 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.231 -0.385 5.377 1.00 0.00 H new ATOM 0 HH TYR A 14 4.274 -1.605 7.012 1.00 0.00 H new ATOM 202 N GLN A 15 4.224 -0.373 -0.262 1.00 0.00 N ATOM 203 CA GLN A 15 3.190 0.669 -0.286 1.00 0.00 C ATOM 204 C GLN A 15 2.028 0.251 -1.195 1.00 0.00 C ATOM 205 O GLN A 15 0.875 0.464 -0.829 1.00 0.00 O ATOM 206 CB GLN A 15 3.781 2.030 -0.707 1.00 0.00 C ATOM 207 CG GLN A 15 4.557 2.692 0.442 1.00 0.00 C ATOM 208 CD GLN A 15 5.370 3.895 -0.036 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.896 5.024 -0.100 1.00 0.00 O ATOM 210 NE2 GLN A 15 6.618 3.703 -0.412 1.00 0.00 N ATOM 0 H GLN A 15 5.064 -0.134 -0.789 1.00 0.00 H new ATOM 0 HA GLN A 15 2.798 0.788 0.724 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.444 1.890 -1.561 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.977 2.691 -1.032 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.858 3.011 1.215 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.225 1.961 0.897 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.027 2.770 -0.365 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.175 4.488 -0.750 1.00 0.00 H new ATOM 219 N LEU A 16 2.304 -0.430 -2.320 1.00 0.00 N ATOM 220 CA LEU A 16 1.260 -1.074 -3.126 1.00 0.00 C ATOM 221 C LEU A 16 0.517 -2.159 -2.328 1.00 0.00 C ATOM 222 O LEU A 16 -0.703 -2.254 -2.417 1.00 0.00 O ATOM 223 CB LEU A 16 1.853 -1.652 -4.427 1.00 0.00 C ATOM 224 CG LEU A 16 2.047 -0.617 -5.555 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.293 0.261 -5.386 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.161 -1.340 -6.899 1.00 0.00 C ATOM 0 H LEU A 16 3.247 -0.547 -2.691 1.00 0.00 H new ATOM 0 HA LEU A 16 0.530 -0.310 -3.393 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.816 -2.109 -4.201 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.200 -2.446 -4.788 1.00 0.00 H new ATOM 0 HG LEU A 16 1.176 0.036 -5.513 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.360 0.962 -6.218 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.224 0.814 -4.450 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.182 -0.369 -5.370 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.298 -0.608 -7.695 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.015 -2.017 -6.877 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.251 -1.911 -7.083 1.00 0.00 H new ATOM 238 N GLU A 17 1.225 -2.951 -1.519 1.00 0.00 N ATOM 239 CA GLU A 17 0.623 -3.999 -0.694 1.00 0.00 C ATOM 240 C GLU A 17 -0.252 -3.434 0.446 1.00 0.00 C ATOM 241 O GLU A 17 -1.290 -4.007 0.780 1.00 0.00 O ATOM 242 CB GLU A 17 1.704 -4.961 -0.169 1.00 0.00 C ATOM 243 CG GLU A 17 1.054 -6.187 0.493 1.00 0.00 C ATOM 244 CD GLU A 17 2.026 -7.355 0.700 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.137 -7.149 1.244 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.649 -8.497 0.348 1.00 0.00 O ATOM 0 H GLU A 17 2.238 -2.882 -1.418 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.055 -4.565 -1.333 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.346 -5.280 -0.990 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.340 -4.446 0.551 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.640 -5.893 1.458 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.220 -6.523 -0.122 1.00 0.00 H new ATOM 253 N ASN A 18 0.096 -2.267 0.997 1.00 0.00 N ATOM 254 CA ASN A 18 -0.747 -1.539 1.945 1.00 0.00 C ATOM 255 C ASN A 18 -2.059 -1.015 1.309 1.00 0.00 C ATOM 256 O ASN A 18 -2.993 -0.664 2.032 1.00 0.00 O ATOM 257 CB ASN A 18 0.086 -0.402 2.557 1.00 0.00 C ATOM 258 CG ASN A 18 0.799 -0.844 3.834 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.329 -0.611 4.941 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.936 -1.505 3.723 1.00 0.00 N ATOM 0 H ASN A 18 0.979 -1.799 0.794 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.069 -2.227 2.727 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.822 -0.059 1.830 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.563 0.446 2.778 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.425 -1.823 4.560 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.326 -1.698 2.800 1.00 0.00 H new ATOM 267 N TYR A 19 -2.152 -0.990 -0.027 1.00 0.00 N ATOM 268 CA TYR A 19 -3.361 -0.679 -0.800 1.00 0.00 C ATOM 269 C TYR A 19 -4.123 -1.932 -1.290 1.00 0.00 C ATOM 270 O TYR A 19 -5.184 -1.788 -1.904 1.00 0.00 O ATOM 271 CB TYR A 19 -3.003 0.300 -1.934 1.00 0.00 C ATOM 272 CG TYR A 19 -3.090 1.752 -1.498 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.076 2.317 -0.702 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.214 2.526 -1.846 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.169 3.652 -0.267 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.324 3.858 -1.408 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.296 4.429 -0.621 1.00 0.00 C ATOM 278 OH TYR A 19 -3.393 5.729 -0.225 1.00 0.00 O ATOM 0 H TYR A 19 -1.351 -1.195 -0.625 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.073 -0.190 -0.134 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.993 0.090 -2.286 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.675 0.136 -2.777 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.220 1.721 -0.423 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.996 2.094 -2.453 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.382 4.082 0.335 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.192 4.444 -1.672 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.232 6.111 -0.558 1.00 0.00 H new ATOM 288 N CYS A 20 -3.674 -3.154 -0.973 1.00 0.00 N ATOM 289 CA CYS A 20 -4.532 -4.348 -1.067 1.00 0.00 C ATOM 290 C CYS A 20 -5.694 -4.270 -0.051 1.00 0.00 C ATOM 291 O CYS A 20 -5.518 -3.723 1.044 1.00 0.00 O ATOM 292 CB CYS A 20 -3.734 -5.637 -0.847 1.00 0.00 C ATOM 293 SG CYS A 20 -2.249 -5.863 -1.863 1.00 0.00 S ATOM 0 H CYS A 20 -2.725 -3.344 -0.650 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.942 -4.371 -2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.438 -5.678 0.201 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.399 -6.482 -1.024 1.00 0.00 H new ATOM 352 N ASN B 3 11.912 0.058 -5.871 1.00 0.00 N ATOM 353 CA ASN B 3 10.927 1.150 -5.807 1.00 0.00 C ATOM 354 C ASN B 3 10.871 1.903 -7.150 1.00 0.00 C ATOM 355 O ASN B 3 11.863 1.953 -7.883 1.00 0.00 O ATOM 356 CB ASN B 3 11.292 2.100 -4.652 1.00 0.00 C ATOM 357 CG ASN B 3 11.286 1.452 -3.268 1.00 0.00 C ATOM 358 OD1 ASN B 3 10.834 0.332 -3.062 1.00 0.00 O ATOM 359 ND2 ASN B 3 11.781 2.157 -2.269 1.00 0.00 N ATOM 0 HA ASN B 3 9.937 0.736 -5.619 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.282 2.515 -4.840 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.591 2.935 -4.651 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.787 1.770 -1.325 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.157 3.089 -2.440 1.00 0.00 H new ATOM 366 N GLN B 4 9.711 2.465 -7.497 1.00 0.00 N ATOM 367 CA GLN B 4 9.424 2.967 -8.845 1.00 0.00 C ATOM 368 C GLN B 4 8.518 4.206 -8.817 1.00 0.00 C ATOM 369 O GLN B 4 7.776 4.435 -7.862 1.00 0.00 O ATOM 370 CB GLN B 4 8.746 1.853 -9.673 1.00 0.00 C ATOM 371 CG GLN B 4 9.664 0.660 -9.985 1.00 0.00 C ATOM 372 CD GLN B 4 8.982 -0.370 -10.883 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.177 -0.413 -12.090 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.140 -1.231 -10.341 1.00 0.00 N ATOM 0 H GLN B 4 8.936 2.586 -6.845 1.00 0.00 H new ATOM 0 HA GLN B 4 10.370 3.258 -9.301 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.871 1.493 -9.132 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.388 2.278 -10.611 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.572 1.019 -10.470 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.968 0.183 -9.053 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.965 -1.210 -9.336 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.665 -1.917 -10.927 1.00 0.00 H new ATOM 383 N HIS B 5 8.537 4.985 -9.902 1.00 0.00 N ATOM 384 CA HIS B 5 7.412 5.846 -10.277 1.00 0.00 C ATOM 385 C HIS B 5 6.421 5.014 -11.112 1.00 0.00 C ATOM 386 O HIS B 5 6.823 4.297 -12.033 1.00 0.00 O ATOM 387 CB HIS B 5 7.915 7.049 -11.086 1.00 0.00 C ATOM 388 CG HIS B 5 8.877 7.942 -10.344 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.571 8.770 -9.295 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.207 8.115 -10.619 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.686 9.438 -8.950 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.719 9.066 -9.727 1.00 0.00 N ATOM 0 H HIS B 5 9.329 5.037 -10.543 1.00 0.00 H new ATOM 0 HA HIS B 5 6.915 6.224 -9.383 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.401 6.685 -11.991 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.057 7.643 -11.402 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.656 8.863 -8.853 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.765 7.606 -11.391 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.744 10.171 -8.159 1.00 0.00 H new ATOM 400 N LEU B 6 5.127 5.102 -10.796 1.00 0.00 N ATOM 401 CA LEU B 6 4.056 4.269 -11.358 1.00 0.00 C ATOM 402 C LEU B 6 2.778 5.109 -11.449 1.00 0.00 C ATOM 403 O LEU B 6 2.436 5.823 -10.505 1.00 0.00 O ATOM 404 CB LEU B 6 3.826 3.032 -10.456 1.00 0.00 C ATOM 405 CG LEU B 6 4.970 1.999 -10.367 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.642 0.962 -9.283 1.00 0.00 C ATOM 407 CD2 LEU B 6 5.178 1.275 -11.710 1.00 0.00 C ATOM 0 H LEU B 6 4.781 5.780 -10.117 1.00 0.00 H new ATOM 0 HA LEU B 6 4.334 3.921 -12.353 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.611 3.385 -9.447 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.933 2.517 -10.811 1.00 0.00 H new ATOM 0 HG LEU B 6 5.887 2.532 -10.116 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.450 0.233 -9.221 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.531 1.463 -8.322 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.712 0.452 -9.536 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.990 0.555 -11.613 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.262 0.754 -11.988 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.429 2.003 -12.481 1.00 0.00 H new ATOM 419 N CYS B 7 2.054 5.037 -12.568 1.00 0.00 N ATOM 420 CA CYS B 7 0.867 5.864 -12.805 1.00 0.00 C ATOM 421 C CYS B 7 -0.032 5.277 -13.896 1.00 0.00 C ATOM 422 O CYS B 7 0.430 4.530 -14.761 1.00 0.00 O ATOM 423 CB CYS B 7 1.308 7.296 -13.142 1.00 0.00 C ATOM 424 SG CYS B 7 0.084 8.587 -12.801 1.00 0.00 S ATOM 0 H CYS B 7 2.274 4.403 -13.337 1.00 0.00 H new ATOM 0 HA CYS B 7 0.266 5.882 -11.896 1.00 0.00 H new ATOM 0 HB2 CYS B 7 2.214 7.521 -12.580 1.00 0.00 H new ATOM 0 HB3 CYS B 7 1.570 7.338 -14.199 1.00 0.00 H new ATOM 429 N GLY B 8 -1.320 5.611 -13.842 1.00 0.00 N ATOM 430 CA GLY B 8 -2.335 5.125 -14.788 1.00 0.00 C ATOM 431 C GLY B 8 -2.517 3.608 -14.730 1.00 0.00 C ATOM 432 O GLY B 8 -2.476 2.992 -13.664 1.00 0.00 O ATOM 0 H GLY B 8 -1.698 6.236 -13.130 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.287 5.610 -14.573 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.051 5.414 -15.800 1.00 0.00 H new ATOM 436 N SER B 9 -2.676 2.994 -15.900 1.00 0.00 N ATOM 437 CA SER B 9 -2.858 1.545 -16.066 1.00 0.00 C ATOM 438 C SER B 9 -1.650 0.741 -15.560 1.00 0.00 C ATOM 439 O SER B 9 -1.815 -0.367 -15.056 1.00 0.00 O ATOM 440 CB SER B 9 -3.117 1.238 -17.549 1.00 0.00 C ATOM 441 OG SER B 9 -2.131 1.836 -18.387 1.00 0.00 O ATOM 0 H SER B 9 -2.683 3.500 -16.786 1.00 0.00 H new ATOM 0 HA SER B 9 -3.713 1.242 -15.462 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.121 0.159 -17.703 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.105 1.603 -17.830 1.00 0.00 H new ATOM 0 HG SER B 9 -2.323 1.620 -19.323 1.00 0.00 H new ATOM 447 N HIS B 10 -0.449 1.315 -15.607 1.00 0.00 N ATOM 448 CA HIS B 10 0.779 0.702 -15.098 1.00 0.00 C ATOM 449 C HIS B 10 0.713 0.457 -13.578 1.00 0.00 C ATOM 450 O HIS B 10 1.084 -0.614 -13.098 1.00 0.00 O ATOM 451 CB HIS B 10 1.970 1.607 -15.445 1.00 0.00 C ATOM 452 CG HIS B 10 1.955 2.167 -16.849 1.00 0.00 C ATOM 453 ND1 HIS B 10 1.654 3.463 -17.195 1.00 0.00 N ATOM 454 CD2 HIS B 10 2.187 1.485 -18.015 1.00 0.00 C ATOM 455 CE1 HIS B 10 1.719 3.567 -18.534 1.00 0.00 C ATOM 456 NE2 HIS B 10 2.039 2.380 -19.085 1.00 0.00 N ATOM 0 H HIS B 10 -0.298 2.240 -16.009 1.00 0.00 H new ATOM 0 HA HIS B 10 0.901 -0.272 -15.571 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.995 2.437 -14.739 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.891 1.041 -15.305 1.00 0.00 H new ATOM 0 HD1 HIS B 10 1.421 4.216 -16.547 1.00 0.00 H new ATOM 0 HD2 HIS B 10 2.440 0.438 -18.096 1.00 0.00 H new ATOM 0 HE1 HIS B 10 1.540 4.475 -19.090 1.00 0.00 H new ATOM 464 N LEU B 11 0.180 1.426 -12.820 1.00 0.00 N ATOM 465 CA LEU B 11 -0.042 1.298 -11.373 1.00 0.00 C ATOM 466 C LEU B 11 -1.197 0.336 -11.066 1.00 0.00 C ATOM 467 O LEU B 11 -1.069 -0.484 -10.162 1.00 0.00 O ATOM 468 CB LEU B 11 -0.260 2.699 -10.775 1.00 0.00 C ATOM 469 CG LEU B 11 -0.507 2.741 -9.247 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.594 2.051 -8.428 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.617 4.205 -8.805 1.00 0.00 C ATOM 0 H LEU B 11 -0.111 2.328 -13.197 1.00 0.00 H new ATOM 0 HA LEU B 11 0.839 0.859 -10.904 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.613 3.311 -11.001 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.111 3.160 -11.276 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.430 2.192 -9.057 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.355 2.119 -7.367 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.660 1.002 -8.718 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.549 2.541 -8.617 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.791 4.248 -7.730 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.309 4.728 -9.044 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.447 4.681 -9.327 1.00 0.00 H new ATOM 483 N VAL B 12 -2.282 0.379 -11.846 1.00 0.00 N ATOM 484 CA VAL B 12 -3.396 -0.594 -11.738 1.00 0.00 C ATOM 485 C VAL B 12 -2.904 -2.038 -11.952 1.00 0.00 C ATOM 486 O VAL B 12 -3.269 -2.930 -11.189 1.00 0.00 O ATOM 487 CB VAL B 12 -4.553 -0.264 -12.713 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.675 -1.316 -12.715 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.194 1.089 -12.373 1.00 0.00 C ATOM 0 H VAL B 12 -2.421 1.083 -12.571 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.786 -0.512 -10.723 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.089 -0.246 -13.699 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.451 -1.019 -13.421 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.267 -2.283 -13.010 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.104 -1.393 -11.716 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.003 1.295 -13.074 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.592 1.059 -11.359 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.443 1.876 -12.445 1.00 0.00 H new ATOM 499 N GLU B 13 -2.040 -2.262 -12.947 1.00 0.00 N ATOM 500 CA GLU B 13 -1.424 -3.564 -13.230 1.00 0.00 C ATOM 501 C GLU B 13 -0.458 -3.991 -12.115 1.00 0.00 C ATOM 502 O GLU B 13 -0.488 -5.140 -11.676 1.00 0.00 O ATOM 503 CB GLU B 13 -0.697 -3.494 -14.581 1.00 0.00 C ATOM 504 CG GLU B 13 -0.212 -4.869 -15.055 1.00 0.00 C ATOM 505 CD GLU B 13 0.390 -4.788 -16.466 1.00 0.00 C ATOM 506 OE1 GLU B 13 1.579 -4.421 -16.602 1.00 0.00 O ATOM 507 OE2 GLU B 13 -0.321 -5.107 -17.450 1.00 0.00 O ATOM 0 H GLU B 13 -1.743 -1.529 -13.592 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.210 -4.318 -13.275 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.367 -3.070 -15.329 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.155 -2.820 -14.497 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.534 -5.254 -14.360 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.044 -5.573 -15.051 1.00 0.00 H new ATOM 514 N ALA B 14 0.371 -3.067 -11.622 1.00 0.00 N ATOM 515 CA ALA B 14 1.295 -3.334 -10.517 1.00 0.00 C ATOM 516 C ALA B 14 0.545 -3.732 -9.232 1.00 0.00 C ATOM 517 O ALA B 14 0.903 -4.721 -8.588 1.00 0.00 O ATOM 518 CB ALA B 14 2.191 -2.105 -10.319 1.00 0.00 C ATOM 0 H ALA B 14 0.420 -2.112 -11.978 1.00 0.00 H new ATOM 0 HA ALA B 14 1.924 -4.189 -10.764 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.885 -2.289 -9.499 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.753 -1.913 -11.233 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.573 -1.238 -10.084 1.00 0.00 H new ATOM 524 N LEU B 15 -0.534 -3.019 -8.889 1.00 0.00 N ATOM 525 CA LEU B 15 -1.414 -3.351 -7.763 1.00 0.00 C ATOM 526 C LEU B 15 -2.045 -4.736 -7.946 1.00 0.00 C ATOM 527 O LEU B 15 -1.965 -5.560 -7.038 1.00 0.00 O ATOM 528 CB LEU B 15 -2.493 -2.264 -7.619 1.00 0.00 C ATOM 529 CG LEU B 15 -1.974 -0.956 -6.993 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.943 0.194 -7.291 1.00 0.00 C ATOM 531 CD2 LEU B 15 -1.819 -1.102 -5.472 1.00 0.00 C ATOM 0 H LEU B 15 -0.825 -2.182 -9.394 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.822 -3.385 -6.848 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.910 -2.046 -8.602 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.307 -2.652 -7.007 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.000 -0.738 -7.430 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.565 1.113 -6.843 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.031 0.325 -8.369 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.922 -0.038 -6.872 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.451 -0.166 -5.052 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.785 -1.343 -5.029 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.110 -1.901 -5.254 1.00 0.00 H new ATOM 543 N TYR B 16 -2.577 -5.048 -9.132 1.00 0.00 N ATOM 544 CA TYR B 16 -3.096 -6.383 -9.455 1.00 0.00 C ATOM 545 C TYR B 16 -2.043 -7.495 -9.264 1.00 0.00 C ATOM 546 O TYR B 16 -2.359 -8.558 -8.727 1.00 0.00 O ATOM 547 CB TYR B 16 -3.656 -6.381 -10.890 1.00 0.00 C ATOM 548 CG TYR B 16 -4.110 -7.746 -11.375 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.314 -8.298 -10.898 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.310 -8.477 -12.276 1.00 0.00 C ATOM 551 CE1 TYR B 16 -5.720 -9.581 -11.316 1.00 0.00 C ATOM 552 CE2 TYR B 16 -3.708 -9.764 -12.691 1.00 0.00 C ATOM 553 CZ TYR B 16 -4.916 -10.319 -12.214 1.00 0.00 C ATOM 554 OH TYR B 16 -5.296 -11.563 -12.620 1.00 0.00 O ATOM 0 H TYR B 16 -2.661 -4.380 -9.898 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.899 -6.610 -8.753 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.498 -5.690 -10.940 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.891 -6.001 -11.568 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.928 -7.737 -10.210 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.391 -8.050 -12.649 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.646 -10.000 -10.950 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.089 -10.326 -13.374 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.626 -11.924 -13.237 1.00 0.00 H new ATOM 564 N LEU B 17 -0.783 -7.241 -9.635 1.00 0.00 N ATOM 565 CA LEU B 17 0.324 -8.203 -9.508 1.00 0.00 C ATOM 566 C LEU B 17 0.868 -8.324 -8.077 1.00 0.00 C ATOM 567 O LEU B 17 1.212 -9.429 -7.655 1.00 0.00 O ATOM 568 CB LEU B 17 1.441 -7.839 -10.503 1.00 0.00 C ATOM 569 CG LEU B 17 1.069 -8.061 -11.987 1.00 0.00 C ATOM 570 CD1 LEU B 17 2.162 -7.454 -12.877 1.00 0.00 C ATOM 571 CD2 LEU B 17 0.898 -9.551 -12.326 1.00 0.00 C ATOM 0 H LEU B 17 -0.497 -6.349 -10.038 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.074 -9.188 -9.750 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.711 -6.793 -10.361 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.326 -8.431 -10.270 1.00 0.00 H new ATOM 0 HG LEU B 17 0.112 -7.572 -12.168 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.905 -7.608 -13.925 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.243 -6.386 -12.676 1.00 0.00 H new ATOM 0 HD13 LEU B 17 3.115 -7.937 -12.663 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.637 -9.657 -13.379 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.831 -10.079 -12.129 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.104 -9.975 -11.711 1.00 0.00 H new ATOM 583 N VAL B 18 0.914 -7.228 -7.320 1.00 0.00 N ATOM 584 CA VAL B 18 1.304 -7.223 -5.895 1.00 0.00 C ATOM 585 C VAL B 18 0.238 -7.915 -5.038 1.00 0.00 C ATOM 586 O VAL B 18 0.566 -8.723 -4.171 1.00 0.00 O ATOM 587 CB VAL B 18 1.577 -5.784 -5.381 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.669 -5.687 -3.847 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.900 -5.252 -5.962 1.00 0.00 C ATOM 0 H VAL B 18 0.680 -6.302 -7.677 1.00 0.00 H new ATOM 0 HA VAL B 18 2.234 -7.784 -5.807 1.00 0.00 H new ATOM 0 HB VAL B 18 0.725 -5.189 -5.711 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.861 -4.654 -3.559 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.730 -6.019 -3.404 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.481 -6.320 -3.490 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.079 -4.242 -5.593 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.720 -5.901 -5.654 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.839 -5.236 -7.050 1.00 0.00 H new ATOM 599 N CYS B 19 -1.044 -7.618 -5.279 1.00 0.00 N ATOM 600 CA CYS B 19 -2.155 -8.094 -4.443 1.00 0.00 C ATOM 601 C CYS B 19 -2.660 -9.484 -4.838 1.00 0.00 C ATOM 602 O CYS B 19 -3.119 -10.226 -3.968 1.00 0.00 O ATOM 603 CB CYS B 19 -3.286 -7.060 -4.453 1.00 0.00 C ATOM 604 SG CYS B 19 -2.788 -5.453 -3.779 1.00 0.00 S ATOM 0 H CYS B 19 -1.343 -7.038 -6.063 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.775 -8.204 -3.427 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.637 -6.925 -5.476 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.127 -7.445 -3.875 1.00 0.00 H new ATOM 609 N GLY B 20 -2.574 -9.849 -6.120 1.00 0.00 N ATOM 610 CA GLY B 20 -3.066 -11.125 -6.642 1.00 0.00 C ATOM 611 C GLY B 20 -4.584 -11.244 -6.485 1.00 0.00 C ATOM 612 O GLY B 20 -5.328 -10.314 -6.801 1.00 0.00 O ATOM 0 H GLY B 20 -2.154 -9.256 -6.835 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -2.799 -11.216 -7.695 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.579 -11.947 -6.117 1.00 0.00 H new ATOM 616 N GLU B 21 -5.042 -12.386 -5.964 1.00 0.00 N ATOM 617 CA GLU B 21 -6.467 -12.675 -5.736 1.00 0.00 C ATOM 618 C GLU B 21 -7.100 -11.837 -4.600 1.00 0.00 C ATOM 619 O GLU B 21 -8.327 -11.811 -4.481 1.00 0.00 O ATOM 620 CB GLU B 21 -6.651 -14.176 -5.450 1.00 0.00 C ATOM 621 CG GLU B 21 -6.271 -15.061 -6.647 1.00 0.00 C ATOM 622 CD GLU B 21 -6.559 -16.540 -6.349 1.00 0.00 C ATOM 623 OE1 GLU B 21 -5.688 -17.224 -5.757 1.00 0.00 O ATOM 624 OE2 GLU B 21 -7.654 -17.035 -6.709 1.00 0.00 O ATOM 0 H GLU B 21 -4.426 -13.149 -5.683 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.991 -12.392 -6.649 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -6.042 -14.455 -4.590 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.690 -14.365 -5.180 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -6.831 -14.748 -7.528 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -5.214 -14.932 -6.879 1.00 0.00 H new ATOM 631 N ARG B 22 -6.298 -11.129 -3.783 1.00 0.00 N ATOM 632 CA ARG B 22 -6.792 -10.309 -2.666 1.00 0.00 C ATOM 633 C ARG B 22 -7.655 -9.123 -3.130 1.00 0.00 C ATOM 634 O ARG B 22 -8.637 -8.789 -2.461 1.00 0.00 O ATOM 635 CB ARG B 22 -5.616 -9.794 -1.812 1.00 0.00 C ATOM 636 CG ARG B 22 -4.855 -10.929 -1.105 1.00 0.00 C ATOM 637 CD ARG B 22 -3.670 -10.420 -0.273 1.00 0.00 C ATOM 638 NE ARG B 22 -2.496 -10.084 -1.102 1.00 0.00 N ATOM 639 CZ ARG B 22 -1.319 -9.662 -0.650 1.00 0.00 C ATOM 640 NH1 ARG B 22 -1.089 -9.417 0.620 1.00 0.00 N ATOM 641 NH2 ARG B 22 -0.300 -9.468 -1.452 1.00 0.00 N ATOM 0 H ARG B 22 -5.283 -11.111 -3.882 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.429 -10.958 -2.065 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -4.926 -9.240 -2.448 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -5.993 -9.095 -1.066 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -5.542 -11.472 -0.456 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -4.493 -11.637 -1.850 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -3.978 -9.538 0.289 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.390 -11.180 0.456 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.597 -10.185 -2.112 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.831 -9.549 1.307 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.169 -9.095 0.919 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.398 -9.641 -2.452 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.591 -9.144 -1.076 1.00 0.00 H new ATOM 655 N GLY B 23 -7.299 -8.488 -4.257 1.00 0.00 N ATOM 656 CA GLY B 23 -7.890 -7.223 -4.724 1.00 0.00 C ATOM 657 C GLY B 23 -7.257 -5.991 -4.064 1.00 0.00 C ATOM 658 O GLY B 23 -6.479 -6.110 -3.111 1.00 0.00 O ATOM 0 H GLY B 23 -6.577 -8.846 -4.883 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.773 -7.150 -5.805 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -8.960 -7.230 -4.519 1.00 0.00 H new ATOM 662 N PHE B 24 -7.580 -4.799 -4.580 1.00 0.00 N ATOM 663 CA PHE B 24 -6.924 -3.536 -4.217 1.00 0.00 C ATOM 664 C PHE B 24 -7.810 -2.291 -4.396 1.00 0.00 C ATOM 665 O PHE B 24 -8.780 -2.286 -5.161 1.00 0.00 O ATOM 666 CB PHE B 24 -5.632 -3.390 -5.047 1.00 0.00 C ATOM 667 CG PHE B 24 -5.846 -3.362 -6.551 1.00 0.00 C ATOM 668 CD1 PHE B 24 -5.864 -4.565 -7.283 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.013 -2.139 -7.228 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.079 -4.545 -8.672 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.193 -2.118 -8.625 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.230 -3.323 -9.345 1.00 0.00 C ATOM 0 H PHE B 24 -8.318 -4.683 -5.274 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.705 -3.588 -3.150 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.126 -2.472 -4.748 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -4.964 -4.216 -4.804 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.712 -5.506 -6.775 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.003 -1.212 -6.674 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.128 -5.473 -9.223 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.302 -1.176 -9.142 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.374 -3.309 -10.415 1.00 0.00 H new ATOM 682 N PHE B 25 -7.409 -1.214 -3.713 1.00 0.00 N ATOM 683 CA PHE B 25 -7.852 0.161 -3.928 1.00 0.00 C ATOM 684 C PHE B 25 -6.789 0.945 -4.720 1.00 0.00 C ATOM 685 O PHE B 25 -5.602 0.619 -4.681 1.00 0.00 O ATOM 686 CB PHE B 25 -8.134 0.801 -2.559 1.00 0.00 C ATOM 687 CG PHE B 25 -8.865 2.131 -2.630 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.270 2.155 -2.705 1.00 0.00 C ATOM 689 CD2 PHE B 25 -8.148 3.343 -2.634 1.00 0.00 C ATOM 690 CE1 PHE B 25 -10.955 3.382 -2.768 1.00 0.00 C ATOM 691 CE2 PHE B 25 -8.830 4.570 -2.703 1.00 0.00 C ATOM 692 CZ PHE B 25 -10.234 4.589 -2.760 1.00 0.00 C ATOM 0 H PHE B 25 -6.730 -1.286 -2.955 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.767 0.179 -4.520 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.724 0.107 -1.961 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.188 0.947 -2.037 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.824 1.228 -2.714 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.069 3.330 -2.584 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.034 3.397 -2.822 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.276 5.497 -2.712 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.760 5.532 -2.798 1.00 0.00 H new