USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 351 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= -0.307 X(o=-0.31,f=-0.085) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 32:sc= 0.278 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -5.17! C(o=-5.2!,f=-7.9!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot -157:sc= 0.47 USER MOD Single : A 21 ASN : amide:sc= -0.175 X(o=-0.17,f=-0.051) USER MOD Single : B 1 PHE N :NH3+ 168:sc= -0.103 (180deg=-0.358) USER MOD Single : B 3 ASN : amide:sc= -0.236 K(o=-0.24,f=-2.4!) USER MOD Single : B 4 GLN : amide:sc= -0.128 X(o=-0.13,f=0) USER MOD Single : B 5 HIS :FLIP no HE2:sc=-0.00842 F(o=-0.57,f=-0.0084) USER MOD Single : B 9 SER OG : rot -41:sc= 0.485 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot -144:sc= -9.29! USER MOD Single : B 27 THR OG1 : rot 180:sc= 0.609 USER MOD Single : B 28 LYS NZ :NH3+ -129:sc= -0.0949 (180deg=-0.586) USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -4.252 3.917 1.651 1.00 0.00 N ATOM 30 CA VAL A 3 -3.813 4.321 0.321 1.00 0.00 C ATOM 31 C VAL A 3 -3.999 5.825 0.111 1.00 0.00 C ATOM 32 O VAL A 3 -3.504 6.389 -0.865 1.00 0.00 O ATOM 33 CB VAL A 3 -4.584 3.564 -0.779 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.065 3.911 -0.741 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.993 3.868 -2.147 1.00 0.00 C ATOM 0 HA VAL A 3 -2.754 4.074 0.250 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.485 2.495 -0.592 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.587 3.364 -1.526 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.478 3.635 0.229 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.192 4.982 -0.898 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.549 3.326 -2.912 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.058 4.939 -2.342 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.948 3.558 -2.169 1.00 0.00 H new ATOM 45 N GLU A 4 -4.726 6.468 1.029 1.00 0.00 N ATOM 46 CA GLU A 4 -4.991 7.904 0.946 1.00 0.00 C ATOM 47 C GLU A 4 -3.739 8.686 0.560 1.00 0.00 C ATOM 48 O GLU A 4 -3.652 9.222 -0.545 1.00 0.00 O ATOM 49 CB GLU A 4 -5.531 8.421 2.281 1.00 0.00 C ATOM 50 CG GLU A 4 -6.786 7.703 2.750 1.00 0.00 C ATOM 51 CD GLU A 4 -7.387 8.334 3.991 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.891 8.049 5.101 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.352 9.113 3.852 1.00 0.00 O ATOM 0 H GLU A 4 -5.143 6.013 1.841 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.738 8.055 0.167 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.757 8.316 3.041 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.745 9.486 2.189 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.525 7.709 1.949 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.548 6.659 2.956 1.00 0.00 H new ATOM 60 N GLN A 5 -2.772 8.743 1.476 1.00 0.00 N ATOM 61 CA GLN A 5 -1.514 9.457 1.242 1.00 0.00 C ATOM 62 C GLN A 5 -0.998 9.232 -0.179 1.00 0.00 C ATOM 63 O GLN A 5 -0.324 10.089 -0.751 1.00 0.00 O ATOM 64 CB GLN A 5 -0.456 9.009 2.251 1.00 0.00 C ATOM 65 CG GLN A 5 -0.589 9.678 3.611 1.00 0.00 C ATOM 66 CD GLN A 5 -0.203 8.758 4.753 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.617 9.112 5.601 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.794 7.569 4.781 1.00 0.00 N ATOM 0 H GLN A 5 -2.836 8.301 2.393 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.710 10.522 1.368 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.522 7.929 2.379 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.533 9.222 1.846 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.040 10.568 3.637 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.618 10.011 3.749 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.468 7.317 4.058 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.574 6.908 5.526 1.00 0.00 H new ATOM 77 N CYS A 6 -1.320 8.072 -0.740 1.00 0.00 N ATOM 78 CA CYS A 6 -0.893 7.723 -2.089 1.00 0.00 C ATOM 79 C CYS A 6 -1.733 8.449 -3.128 1.00 0.00 C ATOM 80 O CYS A 6 -1.234 9.305 -3.859 1.00 0.00 O ATOM 81 CB CYS A 6 -0.989 6.206 -2.308 1.00 0.00 C ATOM 82 SG CYS A 6 -0.656 5.197 -0.822 1.00 0.00 S ATOM 0 H CYS A 6 -1.878 7.354 -0.278 1.00 0.00 H new ATOM 0 HA CYS A 6 0.146 8.033 -2.203 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.987 5.968 -2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.285 5.920 -3.090 1.00 0.00 H new ATOM 87 N CYS A 7 -3.007 8.094 -3.197 1.00 0.00 N ATOM 88 CA CYS A 7 -3.919 8.698 -4.158 1.00 0.00 C ATOM 89 C CYS A 7 -4.284 10.142 -3.799 1.00 0.00 C ATOM 90 O CYS A 7 -5.048 10.784 -4.519 1.00 0.00 O ATOM 91 CB CYS A 7 -5.174 7.836 -4.282 1.00 0.00 C ATOM 92 SG CYS A 7 -6.202 8.207 -5.739 1.00 0.00 S ATOM 0 H CYS A 7 -3.434 7.388 -2.597 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.407 8.741 -5.119 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.878 6.788 -4.319 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.778 7.965 -3.384 1.00 0.00 H new ATOM 97 N THR A 8 -3.731 10.662 -2.703 1.00 0.00 N ATOM 98 CA THR A 8 -4.006 12.035 -2.298 1.00 0.00 C ATOM 99 C THR A 8 -2.775 12.912 -2.513 1.00 0.00 C ATOM 100 O THR A 8 -2.889 14.092 -2.846 1.00 0.00 O ATOM 101 CB THR A 8 -4.437 12.085 -0.832 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.947 13.365 -0.501 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.310 11.777 0.129 1.00 0.00 C ATOM 0 H THR A 8 -3.096 10.156 -2.086 1.00 0.00 H new ATOM 0 HA THR A 8 -4.820 12.417 -2.914 1.00 0.00 H new ATOM 0 HB THR A 8 -5.204 11.318 -0.728 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.218 13.375 0.441 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.680 11.829 1.153 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.927 10.776 -0.068 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.509 12.504 -0.004 1.00 0.00 H new ATOM 111 N SER A 9 -1.597 12.324 -2.323 1.00 0.00 N ATOM 112 CA SER A 9 -0.341 13.044 -2.499 1.00 0.00 C ATOM 113 C SER A 9 0.793 12.079 -2.851 1.00 0.00 C ATOM 114 O SER A 9 0.988 11.745 -4.017 1.00 0.00 O ATOM 115 CB SER A 9 0.001 13.842 -1.237 1.00 0.00 C ATOM 116 OG SER A 9 -0.539 15.152 -1.299 1.00 0.00 O ATOM 0 H SER A 9 -1.487 11.348 -2.046 1.00 0.00 H new ATOM 0 HA SER A 9 -0.461 13.743 -3.327 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.389 13.326 -0.360 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.083 13.897 -1.120 1.00 0.00 H new ATOM 0 HG SER A 9 -1.379 15.136 -1.804 1.00 0.00 H new ATOM 122 N ILE A 10 1.539 11.627 -1.843 1.00 0.00 N ATOM 123 CA ILE A 10 2.642 10.699 -2.068 1.00 0.00 C ATOM 124 C ILE A 10 2.605 9.550 -1.067 1.00 0.00 C ATOM 125 O ILE A 10 1.994 9.664 -0.004 1.00 0.00 O ATOM 126 CB ILE A 10 4.001 11.416 -1.973 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.019 12.634 -2.898 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.130 10.458 -2.324 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.345 13.359 -2.921 1.00 0.00 C ATOM 0 H ILE A 10 1.399 11.888 -0.867 1.00 0.00 H new ATOM 0 HA ILE A 10 2.524 10.298 -3.074 1.00 0.00 H new ATOM 0 HB ILE A 10 4.148 11.757 -0.948 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.772 12.314 -3.910 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.240 13.329 -2.584 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.085 10.979 -2.252 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.123 9.617 -1.630 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.992 10.091 -3.341 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.282 14.211 -3.598 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.585 13.710 -1.917 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.125 12.680 -3.264 1.00 0.00 H new ATOM 141 N CYS A 11 3.245 8.437 -1.415 1.00 0.00 N ATOM 142 CA CYS A 11 3.257 7.268 -0.538 1.00 0.00 C ATOM 143 C CYS A 11 4.601 6.544 -0.563 1.00 0.00 C ATOM 144 O CYS A 11 5.578 7.033 -1.131 1.00 0.00 O ATOM 145 CB CYS A 11 2.146 6.303 -0.950 1.00 0.00 C ATOM 146 SG CYS A 11 0.736 6.266 0.196 1.00 0.00 S ATOM 0 H CYS A 11 3.758 8.319 -2.289 1.00 0.00 H new ATOM 0 HA CYS A 11 3.090 7.619 0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.788 6.580 -1.942 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.562 5.299 -1.030 1.00 0.00 H new ATOM 151 N SER A 12 4.631 5.364 0.059 1.00 0.00 N ATOM 152 CA SER A 12 5.840 4.546 0.116 1.00 0.00 C ATOM 153 C SER A 12 5.503 3.085 -0.175 1.00 0.00 C ATOM 154 O SER A 12 4.402 2.629 0.113 1.00 0.00 O ATOM 155 CB SER A 12 6.503 4.669 1.489 1.00 0.00 C ATOM 156 OG SER A 12 5.549 4.977 2.491 1.00 0.00 O ATOM 0 H SER A 12 3.826 4.953 0.532 1.00 0.00 H new ATOM 0 HA SER A 12 6.537 4.905 -0.641 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.007 3.735 1.738 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.267 5.446 1.459 1.00 0.00 H new ATOM 0 HG SER A 12 5.998 5.048 3.359 1.00 0.00 H new ATOM 162 N LEU A 13 6.448 2.360 -0.756 1.00 0.00 N ATOM 163 CA LEU A 13 6.225 0.956 -1.094 1.00 0.00 C ATOM 164 C LEU A 13 6.217 0.057 0.141 1.00 0.00 C ATOM 165 O LEU A 13 5.922 -1.135 0.042 1.00 0.00 O ATOM 166 CB LEU A 13 7.291 0.476 -2.075 1.00 0.00 C ATOM 167 CG LEU A 13 7.069 0.873 -3.542 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.518 -0.302 -4.331 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.134 2.070 -3.654 1.00 0.00 C ATOM 0 H LEU A 13 7.372 2.715 -1.003 1.00 0.00 H new ATOM 0 HA LEU A 13 5.240 0.889 -1.556 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.257 0.866 -1.754 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.350 -0.611 -2.016 1.00 0.00 H new ATOM 0 HG LEU A 13 8.034 1.158 -3.962 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.366 -0.004 -5.369 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.225 -1.131 -4.291 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.567 -0.615 -3.901 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.996 2.327 -4.704 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.169 1.821 -3.212 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.566 2.920 -3.126 1.00 0.00 H new ATOM 181 N TYR A 14 6.529 0.622 1.302 1.00 0.00 N ATOM 182 CA TYR A 14 6.538 -0.152 2.536 1.00 0.00 C ATOM 183 C TYR A 14 5.110 -0.474 2.951 1.00 0.00 C ATOM 184 O TYR A 14 4.798 -1.596 3.349 1.00 0.00 O ATOM 185 CB TYR A 14 7.253 0.625 3.644 1.00 0.00 C ATOM 186 CG TYR A 14 7.141 -0.012 5.014 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.334 -1.376 5.186 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.841 0.755 6.133 1.00 0.00 C ATOM 189 CE1 TYR A 14 7.231 -1.959 6.436 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.737 0.180 7.385 1.00 0.00 C ATOM 191 CZ TYR A 14 6.933 -1.176 7.531 1.00 0.00 C ATOM 192 OH TYR A 14 6.832 -1.752 8.777 1.00 0.00 O ATOM 0 H TYR A 14 6.777 1.605 1.414 1.00 0.00 H new ATOM 0 HA TYR A 14 7.076 -1.085 2.367 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.307 0.721 3.384 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.843 1.634 3.689 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.568 -1.992 4.330 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.687 1.818 6.022 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.383 -3.022 6.554 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.503 0.790 8.245 1.00 0.00 H new ATOM 0 HH TYR A 14 6.618 -1.063 9.440 1.00 0.00 H new ATOM 202 N GLN A 15 4.250 0.528 2.844 1.00 0.00 N ATOM 203 CA GLN A 15 2.845 0.377 3.198 1.00 0.00 C ATOM 204 C GLN A 15 2.095 -0.439 2.150 1.00 0.00 C ATOM 205 O GLN A 15 1.083 -1.071 2.456 1.00 0.00 O ATOM 206 CB GLN A 15 2.185 1.744 3.362 1.00 0.00 C ATOM 207 CG GLN A 15 2.615 2.747 2.316 1.00 0.00 C ATOM 208 CD GLN A 15 1.448 3.414 1.622 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.462 3.592 0.405 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.432 3.785 2.392 1.00 0.00 N ATOM 0 H GLN A 15 4.502 1.459 2.513 1.00 0.00 H new ATOM 0 HA GLN A 15 2.798 -0.158 4.147 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.103 1.624 3.317 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.421 2.137 4.351 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.236 3.510 2.786 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.234 2.245 1.572 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.466 3.616 3.397 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.382 4.239 1.978 1.00 0.00 H new ATOM 219 N LEU A 16 2.590 -0.431 0.913 1.00 0.00 N ATOM 220 CA LEU A 16 1.942 -1.186 -0.157 1.00 0.00 C ATOM 221 C LEU A 16 1.965 -2.677 0.159 1.00 0.00 C ATOM 222 O LEU A 16 1.021 -3.404 -0.149 1.00 0.00 O ATOM 223 CB LEU A 16 2.632 -0.928 -1.500 1.00 0.00 C ATOM 224 CG LEU A 16 2.283 0.401 -2.185 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.973 0.298 -2.942 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.200 1.526 -1.175 1.00 0.00 C ATOM 0 H LEU A 16 3.425 0.082 0.630 1.00 0.00 H new ATOM 0 HA LEU A 16 0.907 -0.852 -0.229 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.710 -0.964 -1.346 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.380 -1.742 -2.179 1.00 0.00 H new ATOM 0 HG LEU A 16 3.081 0.621 -2.894 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.751 1.254 -3.417 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.054 -0.476 -3.705 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.171 0.043 -2.249 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.952 2.456 -1.686 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.428 1.299 -0.440 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.160 1.634 -0.671 1.00 0.00 H new ATOM 238 N GLU A 17 3.055 -3.124 0.772 1.00 0.00 N ATOM 239 CA GLU A 17 3.210 -4.531 1.129 1.00 0.00 C ATOM 240 C GLU A 17 2.147 -4.961 2.132 1.00 0.00 C ATOM 241 O GLU A 17 1.602 -6.062 2.042 1.00 0.00 O ATOM 242 CB GLU A 17 4.606 -4.780 1.703 1.00 0.00 C ATOM 243 CG GLU A 17 5.281 -6.023 1.146 1.00 0.00 C ATOM 244 CD GLU A 17 6.793 -5.917 1.154 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.342 -5.331 2.111 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.427 -6.420 0.203 1.00 0.00 O ATOM 0 H GLU A 17 3.845 -2.533 1.033 1.00 0.00 H new ATOM 0 HA GLU A 17 3.085 -5.126 0.224 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.234 -3.913 1.498 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.533 -4.871 2.787 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.978 -6.890 1.732 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.938 -6.192 0.125 1.00 0.00 H new ATOM 253 N ASN A 18 1.854 -4.086 3.087 1.00 0.00 N ATOM 254 CA ASN A 18 0.851 -4.376 4.109 1.00 0.00 C ATOM 255 C ASN A 18 -0.481 -4.757 3.472 1.00 0.00 C ATOM 256 O ASN A 18 -1.259 -5.520 4.043 1.00 0.00 O ATOM 257 CB ASN A 18 0.664 -3.165 5.026 1.00 0.00 C ATOM 258 CG ASN A 18 -0.320 -3.435 6.149 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.389 -2.830 6.212 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.039 -4.351 7.040 1.00 0.00 N ATOM 0 H ASN A 18 2.295 -3.171 3.176 1.00 0.00 H new ATOM 0 HA ASN A 18 1.204 -5.221 4.701 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.627 -2.883 5.451 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.315 -2.317 4.437 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.582 -4.578 7.817 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.936 -4.828 6.948 1.00 0.00 H new ATOM 267 N TYR A 19 -0.737 -4.218 2.284 1.00 0.00 N ATOM 268 CA TYR A 19 -1.973 -4.500 1.565 1.00 0.00 C ATOM 269 C TYR A 19 -1.981 -5.926 1.030 1.00 0.00 C ATOM 270 O TYR A 19 -3.003 -6.611 1.071 1.00 0.00 O ATOM 271 CB TYR A 19 -2.147 -3.512 0.413 1.00 0.00 C ATOM 272 CG TYR A 19 -2.728 -2.186 0.841 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.008 -2.112 1.370 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.997 -1.011 0.720 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.547 -0.905 1.766 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.529 0.202 1.114 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.804 0.247 1.637 1.00 0.00 C ATOM 278 OH TYR A 19 -4.338 1.450 2.030 1.00 0.00 O ATOM 0 H TYR A 19 -0.103 -3.583 1.799 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.804 -4.391 2.262 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.179 -3.341 -0.058 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.795 -3.957 -0.342 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.593 -3.014 1.474 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.998 -1.046 0.312 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.546 -0.864 2.175 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.950 1.108 1.013 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.882 2.179 1.560 1.00 0.00 H new ATOM 288 N CYS A 20 -0.831 -6.362 0.527 1.00 0.00 N ATOM 289 CA CYS A 20 -0.686 -7.710 -0.026 1.00 0.00 C ATOM 290 C CYS A 20 -1.365 -8.753 0.860 1.00 0.00 C ATOM 291 O CYS A 20 -1.090 -8.842 2.057 1.00 0.00 O ATOM 292 CB CYS A 20 0.798 -8.044 -0.190 1.00 0.00 C ATOM 293 SG CYS A 20 1.139 -9.766 -0.688 1.00 0.00 S ATOM 0 H CYS A 20 0.020 -5.801 0.489 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.175 -7.732 -1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.228 -7.373 -0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.308 -7.844 0.752 1.00 0.00 H new ATOM 298 N ASN A 21 -2.253 -9.543 0.259 1.00 0.00 N ATOM 299 CA ASN A 21 -2.973 -10.583 0.987 1.00 0.00 C ATOM 300 C ASN A 21 -4.038 -11.225 0.103 1.00 0.00 C ATOM 301 O ASN A 21 -4.119 -10.940 -1.092 1.00 0.00 O ATOM 302 CB ASN A 21 -3.624 -10.005 2.249 1.00 0.00 C ATOM 303 CG ASN A 21 -3.259 -10.786 3.495 1.00 0.00 C ATOM 304 OD1 ASN A 21 -4.121 -11.120 4.307 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.973 -11.083 3.652 1.00 0.00 N ATOM 0 H ASN A 21 -2.490 -9.482 -0.731 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.253 -11.348 1.279 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.316 -8.967 2.371 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.707 -10.004 2.128 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.667 -11.608 4.471 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.292 -10.786 2.953 1.00 0.00 H new ATOM 313 N PHE B 1 11.301 3.391 -5.332 1.00 0.00 N ATOM 314 CA PHE B 1 11.403 3.883 -6.700 1.00 0.00 C ATOM 315 C PHE B 1 10.168 4.696 -7.083 1.00 0.00 C ATOM 316 O PHE B 1 9.776 4.739 -8.250 1.00 0.00 O ATOM 317 CB PHE B 1 11.594 2.716 -7.662 1.00 0.00 C ATOM 318 CG PHE B 1 10.305 2.081 -8.022 1.00 0.00 C ATOM 319 CD1 PHE B 1 9.586 1.396 -7.069 1.00 0.00 C ATOM 320 CD2 PHE B 1 9.795 2.208 -9.294 1.00 0.00 C ATOM 321 CE1 PHE B 1 8.375 0.834 -7.378 1.00 0.00 C ATOM 322 CE2 PHE B 1 8.582 1.656 -9.618 1.00 0.00 C ATOM 323 CZ PHE B 1 7.863 0.962 -8.659 1.00 0.00 C ATOM 0 H1 PHE B 1 12.042 2.682 -5.162 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.421 4.183 -4.668 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.367 2.957 -5.188 1.00 0.00 H new ATOM 0 HA PHE B 1 12.270 4.540 -6.765 1.00 0.00 H new ATOM 0 HB2 PHE B 1 12.090 3.068 -8.566 1.00 0.00 H new ATOM 0 HB3 PHE B 1 12.250 1.974 -7.207 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.980 1.301 -6.068 1.00 0.00 H new ATOM 0 HD2 PHE B 1 10.355 2.747 -10.044 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.821 0.293 -6.625 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.189 1.762 -10.618 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.908 0.523 -8.908 1.00 0.00 H new ATOM 333 N VAL B 2 9.554 5.338 -6.093 1.00 0.00 N ATOM 334 CA VAL B 2 8.360 6.142 -6.331 1.00 0.00 C ATOM 335 C VAL B 2 8.502 7.544 -5.736 1.00 0.00 C ATOM 336 O VAL B 2 8.944 8.470 -6.416 1.00 0.00 O ATOM 337 CB VAL B 2 7.095 5.460 -5.764 1.00 0.00 C ATOM 338 CG1 VAL B 2 6.438 4.591 -6.826 1.00 0.00 C ATOM 339 CG2 VAL B 2 7.431 4.633 -4.530 1.00 0.00 C ATOM 0 H VAL B 2 9.863 5.317 -5.121 1.00 0.00 H new ATOM 0 HA VAL B 2 8.251 6.231 -7.412 1.00 0.00 H new ATOM 0 HB VAL B 2 6.392 6.239 -5.469 1.00 0.00 H new ATOM 0 HG11 VAL B 2 5.548 4.118 -6.410 1.00 0.00 H new ATOM 0 HG12 VAL B 2 6.155 5.209 -7.678 1.00 0.00 H new ATOM 0 HG13 VAL B 2 7.139 3.822 -7.152 1.00 0.00 H new ATOM 0 HG21 VAL B 2 6.524 4.163 -4.149 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.156 3.863 -4.794 1.00 0.00 H new ATOM 0 HG23 VAL B 2 7.854 5.281 -3.762 1.00 0.00 H new ATOM 349 N ASN B 3 8.130 7.701 -4.468 1.00 0.00 N ATOM 350 CA ASN B 3 8.223 8.992 -3.800 1.00 0.00 C ATOM 351 C ASN B 3 7.400 10.047 -4.534 1.00 0.00 C ATOM 352 O ASN B 3 7.774 11.219 -4.584 1.00 0.00 O ATOM 353 CB ASN B 3 9.685 9.432 -3.713 1.00 0.00 C ATOM 354 CG ASN B 3 10.268 9.244 -2.327 1.00 0.00 C ATOM 355 OD1 ASN B 3 9.537 9.138 -1.342 1.00 0.00 O ATOM 356 ND2 ASN B 3 11.592 9.203 -2.243 1.00 0.00 N ATOM 0 H ASN B 3 7.762 6.950 -3.885 1.00 0.00 H new ATOM 0 HA ASN B 3 7.820 8.886 -2.793 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.275 8.863 -4.432 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.762 10.482 -3.996 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.042 9.079 -1.336 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.160 9.295 -3.086 1.00 0.00 H new ATOM 363 N GLN B 4 6.280 9.621 -5.108 1.00 0.00 N ATOM 364 CA GLN B 4 5.411 10.529 -5.845 1.00 0.00 C ATOM 365 C GLN B 4 3.953 10.078 -5.764 1.00 0.00 C ATOM 366 O GLN B 4 3.589 9.275 -4.903 1.00 0.00 O ATOM 367 CB GLN B 4 5.864 10.609 -7.307 1.00 0.00 C ATOM 368 CG GLN B 4 5.629 9.326 -8.090 1.00 0.00 C ATOM 369 CD GLN B 4 5.792 9.517 -9.585 1.00 0.00 C ATOM 370 OE1 GLN B 4 6.577 8.821 -10.230 1.00 0.00 O ATOM 371 NE2 GLN B 4 5.048 10.464 -10.145 1.00 0.00 N ATOM 0 H GLN B 4 5.954 8.655 -5.077 1.00 0.00 H new ATOM 0 HA GLN B 4 5.482 11.519 -5.394 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.335 11.426 -7.798 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.926 10.853 -7.336 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.327 8.562 -7.747 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.625 8.957 -7.882 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.411 11.017 -9.572 1.00 0.00 H new ATOM 0 HE22 GLN B 4 5.114 10.638 -11.148 1.00 0.00 H new ATOM 380 N HIS B 5 3.125 10.600 -6.666 1.00 0.00 N ATOM 381 CA HIS B 5 1.710 10.252 -6.700 1.00 0.00 C ATOM 382 C HIS B 5 1.526 8.760 -6.944 1.00 0.00 C ATOM 383 O HIS B 5 2.029 8.219 -7.928 1.00 0.00 O ATOM 384 CB HIS B 5 0.993 11.040 -7.796 1.00 0.00 C ATOM 385 CG HIS B 5 1.261 12.513 -7.756 1.00 0.00 C ATOM 386 ND1 HIS B 5 1.349 13.371 -6.713 1.00 0.00 N flip ATOM 387 CD2 HIS B 5 1.468 13.270 -8.891 1.00 0.00 C flip ATOM 388 CE1 HIS B 5 1.604 14.617 -7.232 1.00 0.00 C flip ATOM 389 NE2 HIS B 5 1.671 14.529 -8.548 1.00 0.00 N flip ATOM 0 H HIS B 5 3.412 11.266 -7.383 1.00 0.00 H new ATOM 0 HA HIS B 5 1.278 10.507 -5.732 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.297 10.651 -8.768 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.080 10.873 -7.707 1.00 0.00 H new ATOM 0 HD1 HIS B 5 1.245 13.136 -5.726 1.00 0.00 H new ATOM 0 HD2 HIS B 5 1.465 12.892 -9.903 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.729 15.522 -6.657 1.00 0.00 H new ATOM 398 N LEU B 6 0.799 8.102 -6.049 1.00 0.00 N ATOM 399 CA LEU B 6 0.548 6.673 -6.176 1.00 0.00 C ATOM 400 C LEU B 6 -0.934 6.371 -6.010 1.00 0.00 C ATOM 401 O LEU B 6 -1.485 6.482 -4.918 1.00 0.00 O ATOM 402 CB LEU B 6 1.378 5.898 -5.151 1.00 0.00 C ATOM 403 CG LEU B 6 2.662 5.268 -5.701 1.00 0.00 C ATOM 404 CD1 LEU B 6 2.356 3.936 -6.357 1.00 0.00 C ATOM 405 CD2 LEU B 6 3.338 6.200 -6.696 1.00 0.00 C ATOM 0 H LEU B 6 0.374 8.535 -5.229 1.00 0.00 H new ATOM 0 HA LEU B 6 0.847 6.355 -7.175 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.642 6.571 -4.336 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.758 5.109 -4.725 1.00 0.00 H new ATOM 0 HG LEU B 6 3.344 5.102 -4.867 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.278 3.500 -6.743 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.915 3.262 -5.623 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.655 4.087 -7.178 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.247 5.732 -7.073 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.661 6.399 -7.527 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.591 7.138 -6.202 1.00 0.00 H new ATOM 417 N CYS B 7 -1.579 6.004 -7.106 1.00 0.00 N ATOM 418 CA CYS B 7 -3.001 5.706 -7.092 1.00 0.00 C ATOM 419 C CYS B 7 -3.380 4.840 -8.288 1.00 0.00 C ATOM 420 O CYS B 7 -2.641 4.769 -9.268 1.00 0.00 O ATOM 421 CB CYS B 7 -3.783 7.017 -7.108 1.00 0.00 C ATOM 422 SG CYS B 7 -5.594 6.834 -7.105 1.00 0.00 S ATOM 0 H CYS B 7 -1.137 5.905 -8.020 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.246 5.149 -6.188 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.491 7.607 -6.239 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.492 7.585 -7.991 1.00 0.00 H new ATOM 438 N SER B 9 -3.832 2.085 -11.046 1.00 0.00 N ATOM 439 CA SER B 9 -2.822 1.184 -11.607 1.00 0.00 C ATOM 440 C SER B 9 -1.377 1.613 -11.293 1.00 0.00 C ATOM 441 O SER B 9 -0.432 1.007 -11.801 1.00 0.00 O ATOM 442 CB SER B 9 -3.002 1.085 -13.122 1.00 0.00 C ATOM 443 OG SER B 9 -2.270 -0.005 -13.655 1.00 0.00 O ATOM 0 HA SER B 9 -2.976 0.214 -11.134 1.00 0.00 H new ATOM 0 HB2 SER B 9 -4.059 0.966 -13.358 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.672 2.012 -13.591 1.00 0.00 H new ATOM 0 HG SER B 9 -1.392 -0.052 -13.223 1.00 0.00 H new ATOM 449 N ASP B 10 -1.198 2.626 -10.449 1.00 0.00 N ATOM 450 CA ASP B 10 0.143 3.079 -10.081 1.00 0.00 C ATOM 451 C ASP B 10 0.595 2.340 -8.840 1.00 0.00 C ATOM 452 O ASP B 10 1.599 1.628 -8.855 1.00 0.00 O ATOM 453 CB ASP B 10 0.183 4.592 -9.845 1.00 0.00 C ATOM 454 CG ASP B 10 1.345 5.253 -10.560 1.00 0.00 C ATOM 455 OD1 ASP B 10 1.381 5.204 -11.808 1.00 0.00 O ATOM 456 OD2 ASP B 10 2.221 5.819 -9.873 1.00 0.00 O ATOM 0 H ASP B 10 -1.957 3.146 -10.009 1.00 0.00 H new ATOM 0 HA ASP B 10 0.820 2.862 -10.907 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.752 5.036 -10.187 1.00 0.00 H new ATOM 0 HB3 ASP B 10 0.257 4.789 -8.776 1.00 0.00 H new ATOM 461 N LEU B 11 -0.187 2.474 -7.780 1.00 0.00 N ATOM 462 CA LEU B 11 0.099 1.779 -6.551 1.00 0.00 C ATOM 463 C LEU B 11 -0.225 0.314 -6.771 1.00 0.00 C ATOM 464 O LEU B 11 0.358 -0.567 -6.142 1.00 0.00 O ATOM 465 CB LEU B 11 -0.682 2.394 -5.391 1.00 0.00 C ATOM 466 CG LEU B 11 -1.878 1.597 -4.886 1.00 0.00 C ATOM 467 CD1 LEU B 11 -2.017 1.733 -3.388 1.00 0.00 C ATOM 468 CD2 LEU B 11 -3.124 2.077 -5.577 1.00 0.00 C ATOM 0 H LEU B 11 -1.022 3.059 -7.754 1.00 0.00 H new ATOM 0 HA LEU B 11 1.150 1.871 -6.279 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.005 2.545 -4.558 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.032 3.379 -5.698 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.725 0.542 -5.113 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.877 1.156 -3.049 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.115 1.359 -2.903 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.159 2.782 -3.130 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -3.982 1.508 -5.217 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.274 3.135 -5.362 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.021 1.936 -6.653 1.00 0.00 H new ATOM 480 N VAL B 12 -1.124 0.064 -7.729 1.00 0.00 N ATOM 481 CA VAL B 12 -1.481 -1.291 -8.096 1.00 0.00 C ATOM 482 C VAL B 12 -0.204 -2.014 -8.480 1.00 0.00 C ATOM 483 O VAL B 12 0.062 -3.120 -8.014 1.00 0.00 O ATOM 484 CB VAL B 12 -2.456 -1.324 -9.296 1.00 0.00 C ATOM 485 CG1 VAL B 12 -2.534 -2.705 -9.891 1.00 0.00 C ATOM 486 CG2 VAL B 12 -3.844 -0.873 -8.908 1.00 0.00 C ATOM 0 H VAL B 12 -1.611 0.788 -8.258 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.979 -1.767 -7.252 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.060 -0.630 -10.037 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.226 -2.700 -10.733 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.546 -3.009 -10.236 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.886 -3.407 -9.136 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.496 -0.912 -9.780 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.237 -1.530 -8.132 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.802 0.149 -8.531 1.00 0.00 H new ATOM 496 N GLU B 13 0.607 -1.345 -9.306 1.00 0.00 N ATOM 497 CA GLU B 13 1.890 -1.896 -9.720 1.00 0.00 C ATOM 498 C GLU B 13 2.620 -2.366 -8.476 1.00 0.00 C ATOM 499 O GLU B 13 2.849 -3.560 -8.296 1.00 0.00 O ATOM 500 CB GLU B 13 2.719 -0.845 -10.464 1.00 0.00 C ATOM 501 CG GLU B 13 3.918 -1.421 -11.199 1.00 0.00 C ATOM 502 CD GLU B 13 4.073 -0.857 -12.597 1.00 0.00 C ATOM 503 OE1 GLU B 13 3.755 0.335 -12.795 1.00 0.00 O ATOM 504 OE2 GLU B 13 4.513 -1.606 -13.495 1.00 0.00 O ATOM 0 H GLU B 13 0.395 -0.427 -9.696 1.00 0.00 H new ATOM 0 HA GLU B 13 1.733 -2.730 -10.404 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.078 -0.330 -11.180 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.066 -0.097 -9.751 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.823 -1.216 -10.627 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.817 -2.505 -11.258 1.00 0.00 H new ATOM 511 N ALA B 14 2.923 -1.416 -7.588 1.00 0.00 N ATOM 512 CA ALA B 14 3.561 -1.729 -6.323 1.00 0.00 C ATOM 513 C ALA B 14 2.797 -2.862 -5.657 1.00 0.00 C ATOM 514 O ALA B 14 3.263 -3.984 -5.604 1.00 0.00 O ATOM 515 CB ALA B 14 3.586 -0.501 -5.428 1.00 0.00 C ATOM 0 H ALA B 14 2.733 -0.424 -7.729 1.00 0.00 H new ATOM 0 HA ALA B 14 4.592 -2.039 -6.496 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.067 -0.750 -4.482 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.143 0.296 -5.920 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.566 -0.168 -5.239 1.00 0.00 H new ATOM 521 N LEU B 15 1.595 -2.567 -5.185 1.00 0.00 N ATOM 522 CA LEU B 15 0.744 -3.569 -4.546 1.00 0.00 C ATOM 523 C LEU B 15 0.870 -4.932 -5.231 1.00 0.00 C ATOM 524 O LEU B 15 0.763 -5.973 -4.587 1.00 0.00 O ATOM 525 CB LEU B 15 -0.707 -3.111 -4.619 1.00 0.00 C ATOM 526 CG LEU B 15 -1.425 -3.058 -3.287 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.346 -4.397 -2.584 1.00 0.00 C ATOM 528 CD2 LEU B 15 -0.825 -1.970 -2.437 1.00 0.00 C ATOM 0 H LEU B 15 1.181 -1.636 -5.232 1.00 0.00 H new ATOM 0 HA LEU B 15 1.064 -3.675 -3.509 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.738 -2.120 -5.072 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.252 -3.782 -5.283 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.478 -2.834 -3.457 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.868 -4.338 -1.629 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.812 -5.162 -3.205 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.301 -4.656 -2.411 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.341 -1.931 -1.478 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.232 -2.179 -2.272 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.931 -1.011 -2.945 1.00 0.00 H new ATOM 540 N TYR B 16 1.105 -4.915 -6.538 1.00 0.00 N ATOM 541 CA TYR B 16 1.256 -6.144 -7.304 1.00 0.00 C ATOM 542 C TYR B 16 2.682 -6.694 -7.190 1.00 0.00 C ATOM 543 O TYR B 16 2.882 -7.882 -6.932 1.00 0.00 O ATOM 544 CB TYR B 16 0.908 -5.881 -8.773 1.00 0.00 C ATOM 545 CG TYR B 16 -0.471 -6.344 -9.173 1.00 0.00 C ATOM 546 CD1 TYR B 16 -1.021 -7.505 -8.648 1.00 0.00 C ATOM 547 CD2 TYR B 16 -1.227 -5.607 -10.071 1.00 0.00 C ATOM 548 CE1 TYR B 16 -2.289 -7.919 -9.009 1.00 0.00 C ATOM 549 CE2 TYR B 16 -2.496 -6.010 -10.437 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.023 -7.168 -9.902 1.00 0.00 C ATOM 551 OH TYR B 16 -4.288 -7.575 -10.264 1.00 0.00 O ATOM 0 H TYR B 16 1.195 -4.061 -7.089 1.00 0.00 H new ATOM 0 HA TYR B 16 0.574 -6.891 -6.897 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.991 -4.812 -8.969 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.644 -6.379 -9.404 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.449 -8.094 -7.946 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.816 -4.701 -10.492 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.703 -8.826 -8.594 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.072 -5.423 -11.137 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.669 -6.934 -10.900 1.00 0.00 H new ATOM 561 N LEU B 17 3.668 -5.820 -7.384 1.00 0.00 N ATOM 562 CA LEU B 17 5.074 -6.214 -7.308 1.00 0.00 C ATOM 563 C LEU B 17 5.562 -6.220 -5.863 1.00 0.00 C ATOM 564 O LEU B 17 6.345 -7.082 -5.461 1.00 0.00 O ATOM 565 CB LEU B 17 5.935 -5.278 -8.155 1.00 0.00 C ATOM 566 CG LEU B 17 5.695 -3.790 -7.916 1.00 0.00 C ATOM 567 CD1 LEU B 17 6.678 -3.245 -6.899 1.00 0.00 C ATOM 568 CD2 LEU B 17 5.783 -3.014 -9.220 1.00 0.00 C ATOM 0 H LEU B 17 3.519 -4.833 -7.595 1.00 0.00 H new ATOM 0 HA LEU B 17 5.164 -7.227 -7.701 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.985 -5.498 -7.960 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.755 -5.496 -9.208 1.00 0.00 H new ATOM 0 HG LEU B 17 4.689 -3.668 -7.516 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.489 -2.183 -6.744 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.558 -3.777 -5.955 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.695 -3.383 -7.266 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.609 -1.956 -9.026 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.774 -3.145 -9.655 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.030 -3.384 -9.915 1.00 0.00 H new ATOM 580 N VAL B 18 5.073 -5.265 -5.086 1.00 0.00 N ATOM 581 CA VAL B 18 5.416 -5.151 -3.686 1.00 0.00 C ATOM 582 C VAL B 18 4.909 -6.380 -2.947 1.00 0.00 C ATOM 583 O VAL B 18 5.645 -7.018 -2.193 1.00 0.00 O ATOM 584 CB VAL B 18 4.804 -3.856 -3.098 1.00 0.00 C ATOM 585 CG1 VAL B 18 3.918 -4.129 -1.896 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.890 -2.858 -2.753 1.00 0.00 C ATOM 0 H VAL B 18 4.426 -4.548 -5.414 1.00 0.00 H new ATOM 0 HA VAL B 18 6.498 -5.094 -3.571 1.00 0.00 H new ATOM 0 HB VAL B 18 4.166 -3.425 -3.870 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.514 -3.189 -1.521 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.099 -4.785 -2.190 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.505 -4.609 -1.113 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.438 -1.956 -2.342 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.564 -3.294 -2.016 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.451 -2.605 -3.653 1.00 0.00 H new ATOM 596 N CYS B 19 3.643 -6.718 -3.190 1.00 0.00 N ATOM 597 CA CYS B 19 3.029 -7.889 -2.570 1.00 0.00 C ATOM 598 C CYS B 19 3.958 -9.098 -2.673 1.00 0.00 C ATOM 599 O CYS B 19 4.330 -9.693 -1.662 1.00 0.00 O ATOM 600 CB CYS B 19 1.678 -8.189 -3.232 1.00 0.00 C ATOM 601 SG CYS B 19 0.909 -9.757 -2.705 1.00 0.00 S ATOM 0 H CYS B 19 3.024 -6.197 -3.811 1.00 0.00 H new ATOM 0 HA CYS B 19 2.860 -7.678 -1.514 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.991 -7.371 -3.014 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.814 -8.211 -4.313 1.00 0.00 H new ATOM 606 N GLY B 20 4.340 -9.450 -3.899 1.00 0.00 N ATOM 607 CA GLY B 20 5.234 -10.576 -4.097 1.00 0.00 C ATOM 608 C GLY B 20 4.789 -11.492 -5.218 1.00 0.00 C ATOM 609 O GLY B 20 5.559 -11.788 -6.131 1.00 0.00 O ATOM 0 H GLY B 20 4.047 -8.977 -4.754 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.235 -10.204 -4.314 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.300 -11.148 -3.172 1.00 0.00 H new ATOM 613 N GLU B 21 3.543 -11.946 -5.145 1.00 0.00 N ATOM 614 CA GLU B 21 2.987 -12.843 -6.157 1.00 0.00 C ATOM 615 C GLU B 21 1.657 -13.424 -5.690 1.00 0.00 C ATOM 616 O GLU B 21 0.762 -13.679 -6.497 1.00 0.00 O ATOM 617 CB GLU B 21 3.970 -13.977 -6.470 1.00 0.00 C ATOM 618 CG GLU B 21 4.699 -13.800 -7.792 1.00 0.00 C ATOM 619 CD GLU B 21 4.070 -14.599 -8.916 1.00 0.00 C ATOM 620 OE1 GLU B 21 3.456 -15.648 -8.626 1.00 0.00 O ATOM 621 OE2 GLU B 21 4.190 -14.177 -10.085 1.00 0.00 O ATOM 0 H GLU B 21 2.895 -11.708 -4.394 1.00 0.00 H new ATOM 0 HA GLU B 21 2.817 -12.263 -7.064 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.703 -14.044 -5.666 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.428 -14.923 -6.487 1.00 0.00 H new ATOM 0 HG2 GLU B 21 4.705 -12.744 -8.061 1.00 0.00 H new ATOM 0 HG3 GLU B 21 5.739 -14.104 -7.673 1.00 0.00 H new ATOM 628 N ARG B 22 1.533 -13.629 -4.379 1.00 0.00 N ATOM 629 CA ARG B 22 0.312 -14.179 -3.795 1.00 0.00 C ATOM 630 C ARG B 22 -0.926 -13.492 -4.367 1.00 0.00 C ATOM 631 O ARG B 22 -1.990 -14.099 -4.480 1.00 0.00 O ATOM 632 CB ARG B 22 0.340 -14.021 -2.272 1.00 0.00 C ATOM 633 CG ARG B 22 0.329 -15.342 -1.521 1.00 0.00 C ATOM 634 CD ARG B 22 0.237 -15.128 -0.019 1.00 0.00 C ATOM 635 NE ARG B 22 0.080 -16.387 0.707 1.00 0.00 N ATOM 636 CZ ARG B 22 1.085 -17.215 0.982 1.00 0.00 C ATOM 637 NH1 ARG B 22 2.319 -16.926 0.587 1.00 0.00 N ATOM 638 NH2 ARG B 22 0.856 -18.335 1.654 1.00 0.00 N ATOM 0 H ARG B 22 2.266 -13.422 -3.700 1.00 0.00 H new ATOM 0 HA ARG B 22 0.263 -15.239 -4.046 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.231 -13.460 -1.990 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.521 -13.429 -1.961 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.515 -15.945 -1.856 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.234 -15.902 -1.755 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.135 -14.618 0.330 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.607 -14.474 0.203 1.00 0.00 H new ATOM 0 HE ARG B 22 -0.855 -16.646 1.021 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.501 -16.066 0.070 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.085 -17.564 0.801 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.090 -18.562 1.960 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.626 -18.970 1.865 1.00 0.00 H new ATOM 652 N GLY B 23 -0.772 -12.223 -4.729 1.00 0.00 N ATOM 653 CA GLY B 23 -1.880 -11.472 -5.287 1.00 0.00 C ATOM 654 C GLY B 23 -2.423 -10.437 -4.323 1.00 0.00 C ATOM 655 O GLY B 23 -2.521 -10.687 -3.121 1.00 0.00 O ATOM 0 H GLY B 23 0.101 -11.701 -4.646 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.555 -10.977 -6.202 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.679 -12.160 -5.564 1.00 0.00 H new ATOM 659 N PHE B 24 -2.783 -9.271 -4.851 1.00 0.00 N ATOM 660 CA PHE B 24 -3.326 -8.199 -4.026 1.00 0.00 C ATOM 661 C PHE B 24 -4.620 -7.659 -4.607 1.00 0.00 C ATOM 662 O PHE B 24 -4.674 -7.271 -5.776 1.00 0.00 O ATOM 663 CB PHE B 24 -2.329 -7.029 -3.900 1.00 0.00 C ATOM 664 CG PHE B 24 -2.634 -5.883 -4.839 1.00 0.00 C ATOM 665 CD1 PHE B 24 -3.485 -4.844 -4.465 1.00 0.00 C ATOM 666 CD2 PHE B 24 -2.095 -5.863 -6.111 1.00 0.00 C ATOM 667 CE1 PHE B 24 -3.779 -3.822 -5.344 1.00 0.00 C ATOM 668 CE2 PHE B 24 -2.385 -4.843 -6.986 1.00 0.00 C ATOM 669 CZ PHE B 24 -3.225 -3.825 -6.610 1.00 0.00 C ATOM 0 H PHE B 24 -2.709 -9.046 -5.843 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.515 -8.629 -3.042 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.338 -6.662 -2.874 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.322 -7.395 -4.099 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.919 -4.839 -3.476 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -1.436 -6.660 -6.422 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.440 -3.022 -5.044 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -1.950 -4.843 -7.974 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.453 -3.028 -7.302 1.00 0.00 H new ATOM 679 N PHE B 25 -5.637 -7.556 -3.774 1.00 0.00 N ATOM 680 CA PHE B 25 -6.881 -6.964 -4.206 1.00 0.00 C ATOM 681 C PHE B 25 -6.709 -5.463 -4.018 1.00 0.00 C ATOM 682 O PHE B 25 -6.162 -4.783 -4.881 1.00 0.00 O ATOM 683 CB PHE B 25 -8.064 -7.506 -3.396 1.00 0.00 C ATOM 684 CG PHE B 25 -8.451 -8.909 -3.766 1.00 0.00 C ATOM 685 CD1 PHE B 25 -9.111 -9.169 -4.955 1.00 0.00 C ATOM 686 CD2 PHE B 25 -8.153 -9.967 -2.922 1.00 0.00 C ATOM 687 CE1 PHE B 25 -9.468 -10.460 -5.297 1.00 0.00 C ATOM 688 CE2 PHE B 25 -8.507 -11.259 -3.259 1.00 0.00 C ATOM 689 CZ PHE B 25 -9.165 -11.506 -4.448 1.00 0.00 C ATOM 0 H PHE B 25 -5.625 -7.872 -2.804 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.103 -7.207 -5.245 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.813 -7.474 -2.336 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.923 -6.851 -3.540 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.350 -8.354 -5.623 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.639 -9.779 -1.991 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.983 -10.650 -6.227 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.269 -12.075 -2.593 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.442 -12.516 -4.713 1.00 0.00 H new ATOM 699 N TYR B 26 -7.103 -4.969 -2.856 1.00 0.00 N ATOM 700 CA TYR B 26 -6.903 -3.576 -2.515 1.00 0.00 C ATOM 701 C TYR B 26 -7.081 -3.338 -1.020 1.00 0.00 C ATOM 702 O TYR B 26 -6.128 -3.002 -0.316 1.00 0.00 O ATOM 703 CB TYR B 26 -7.774 -2.650 -3.351 1.00 0.00 C ATOM 704 CG TYR B 26 -6.940 -1.813 -4.293 1.00 0.00 C ATOM 705 CD1 TYR B 26 -5.725 -1.276 -3.873 1.00 0.00 C ATOM 706 CD2 TYR B 26 -7.345 -1.570 -5.597 1.00 0.00 C ATOM 707 CE1 TYR B 26 -4.950 -0.525 -4.719 1.00 0.00 C ATOM 708 CE2 TYR B 26 -6.570 -0.816 -6.449 1.00 0.00 C ATOM 709 CZ TYR B 26 -5.379 -0.297 -6.006 1.00 0.00 C ATOM 710 OH TYR B 26 -4.614 0.450 -6.854 1.00 0.00 O ATOM 0 H TYR B 26 -7.565 -5.518 -2.131 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.870 -3.330 -2.760 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -8.491 -3.239 -3.923 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -8.350 -1.998 -2.694 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.387 -1.454 -2.863 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -8.281 -1.978 -5.949 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -4.011 -0.116 -4.378 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.898 -0.634 -7.462 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.195 0.986 -7.433 1.00 0.00 H new ATOM 720 N THR B 27 -8.308 -3.518 -0.543 1.00 0.00 N ATOM 721 CA THR B 27 -8.617 -3.326 0.868 1.00 0.00 C ATOM 722 C THR B 27 -9.696 -4.306 1.322 1.00 0.00 C ATOM 723 O THR B 27 -9.394 -5.369 1.865 1.00 0.00 O ATOM 724 CB THR B 27 -9.070 -1.885 1.121 1.00 0.00 C ATOM 725 OG1 THR B 27 -10.130 -1.535 0.250 1.00 0.00 O ATOM 726 CG2 THR B 27 -7.965 -0.869 0.931 1.00 0.00 C ATOM 0 H THR B 27 -9.105 -3.797 -1.114 1.00 0.00 H new ATOM 0 HA THR B 27 -7.713 -3.517 1.446 1.00 0.00 H new ATOM 0 HB THR B 27 -9.389 -1.859 2.163 1.00 0.00 H new ATOM 0 HG1 THR B 27 -10.408 -0.612 0.427 1.00 0.00 H new ATOM 0 HG21 THR B 27 -8.353 0.131 1.126 1.00 0.00 H new ATOM 0 HG22 THR B 27 -7.151 -1.083 1.623 1.00 0.00 H new ATOM 0 HG23 THR B 27 -7.594 -0.922 -0.093 1.00 0.00 H new ATOM 734 N LYS B 28 -10.955 -3.944 1.095 1.00 0.00 N ATOM 735 CA LYS B 28 -12.076 -4.784 1.476 1.00 0.00 C ATOM 736 C LYS B 28 -13.384 -4.199 0.943 1.00 0.00 C ATOM 737 O LYS B 28 -14.308 -3.918 1.706 1.00 0.00 O ATOM 738 CB LYS B 28 -12.134 -4.922 2.996 1.00 0.00 C ATOM 739 CG LYS B 28 -13.322 -5.729 3.482 1.00 0.00 C ATOM 740 CD LYS B 28 -12.886 -6.913 4.333 1.00 0.00 C ATOM 741 CE LYS B 28 -12.330 -8.039 3.476 1.00 0.00 C ATOM 742 NZ LYS B 28 -13.346 -8.573 2.529 1.00 0.00 N ATOM 0 H LYS B 28 -11.221 -3.068 0.646 1.00 0.00 H new ATOM 0 HA LYS B 28 -11.938 -5.773 1.040 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -11.216 -5.394 3.346 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -12.172 -3.928 3.443 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -13.985 -5.088 4.063 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -13.894 -6.087 2.626 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -12.129 -6.590 5.047 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -13.734 -7.279 4.911 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -11.468 -7.677 2.916 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -11.976 -8.844 4.120 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -13.391 -9.608 2.615 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -14.277 -8.167 2.753 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -13.082 -8.318 1.556 1.00 0.00 H new ATOM 756 N PRO B 29 -13.473 -3.999 -0.384 1.00 0.00 N ATOM 757 CA PRO B 29 -14.664 -3.438 -1.023 1.00 0.00 C ATOM 758 C PRO B 29 -15.742 -4.486 -1.279 1.00 0.00 C ATOM 759 O PRO B 29 -15.919 -4.944 -2.409 1.00 0.00 O ATOM 760 CB PRO B 29 -14.112 -2.906 -2.341 1.00 0.00 C ATOM 761 CG PRO B 29 -13.010 -3.850 -2.683 1.00 0.00 C ATOM 762 CD PRO B 29 -12.415 -4.297 -1.371 1.00 0.00 C ATOM 0 HA PRO B 29 -15.152 -2.687 -0.403 1.00 0.00 H new ATOM 0 HB2 PRO B 29 -14.878 -2.890 -3.116 1.00 0.00 H new ATOM 0 HB3 PRO B 29 -13.744 -1.885 -2.236 1.00 0.00 H new ATOM 0 HG2 PRO B 29 -13.389 -4.701 -3.249 1.00 0.00 H new ATOM 0 HG3 PRO B 29 -12.259 -3.363 -3.305 1.00 0.00 H new ATOM 0 HD2 PRO B 29 -12.168 -5.359 -1.385 1.00 0.00 H new ATOM 0 HD3 PRO B 29 -11.494 -3.759 -1.145 1.00 0.00 H new