USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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= 0.372 K(o=0.37,f=-0.18) USER MOD Single : A 8 THR OG1 : rot -39:sc= 0.0269 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0148 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= -0.0198 K(o=-0.02,f=-0.56) USER MOD Single : A 18 ASN : amide:sc= 0.655 K(o=0.66,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 HIS : no HE2:sc= 0.462 K(o=0.46,f=-1.5!) 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 10 N ILE A 2 3.540 1.508 -4.648 1.00 0.00 N ATOM 11 CA ILE A 2 4.501 0.868 -5.566 1.00 0.00 C ATOM 12 C ILE A 2 5.351 1.891 -6.333 1.00 0.00 C ATOM 13 O ILE A 2 6.543 1.674 -6.521 1.00 0.00 O ATOM 14 CB ILE A 2 3.765 -0.120 -6.499 1.00 0.00 C ATOM 15 CG1 ILE A 2 4.714 -0.993 -7.338 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.860 0.613 -7.496 1.00 0.00 C ATOM 17 CD1 ILE A 2 5.505 -2.065 -6.617 1.00 0.00 C ATOM 0 HA ILE A 2 5.213 0.297 -4.970 1.00 0.00 H new ATOM 0 HB ILE A 2 3.189 -0.750 -5.821 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.124 -1.477 -8.116 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.422 -0.333 -7.839 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.359 -0.114 -8.135 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.114 1.193 -6.952 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.462 1.282 -8.110 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.129 -2.600 -7.333 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.137 -1.603 -5.858 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.819 -2.765 -6.140 1.00 0.00 H new ATOM 29 N VAL A 3 4.778 3.030 -6.733 1.00 0.00 N ATOM 30 CA VAL A 3 5.492 4.048 -7.522 1.00 0.00 C ATOM 31 C VAL A 3 6.519 4.780 -6.652 1.00 0.00 C ATOM 32 O VAL A 3 7.661 4.974 -7.070 1.00 0.00 O ATOM 33 CB VAL A 3 4.502 5.031 -8.183 1.00 0.00 C ATOM 34 CG1 VAL A 3 5.231 6.044 -9.073 1.00 0.00 C ATOM 35 CG2 VAL A 3 3.487 4.293 -9.070 1.00 0.00 C ATOM 0 H VAL A 3 3.811 3.275 -6.522 1.00 0.00 H new ATOM 0 HA VAL A 3 6.033 3.546 -8.324 1.00 0.00 H new ATOM 0 HB VAL A 3 3.991 5.541 -7.366 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.505 6.721 -9.523 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.936 6.616 -8.470 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.771 5.516 -9.859 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.805 5.014 -9.520 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.015 3.754 -9.856 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.920 3.587 -8.464 1.00 0.00 H new ATOM 45 N GLU A 4 6.162 5.122 -5.410 1.00 0.00 N ATOM 46 CA GLU A 4 7.072 5.774 -4.461 1.00 0.00 C ATOM 47 C GLU A 4 8.216 4.837 -4.031 1.00 0.00 C ATOM 48 O GLU A 4 9.333 5.293 -3.785 1.00 0.00 O ATOM 49 CB GLU A 4 6.301 6.253 -3.216 1.00 0.00 C ATOM 50 CG GLU A 4 5.265 7.353 -3.493 1.00 0.00 C ATOM 51 CD GLU A 4 4.022 6.886 -4.275 1.00 0.00 C ATOM 52 OE1 GLU A 4 3.593 5.718 -4.113 1.00 0.00 O ATOM 53 OE2 GLU A 4 3.457 7.690 -5.052 1.00 0.00 O ATOM 0 H GLU A 4 5.230 4.954 -5.032 1.00 0.00 H new ATOM 0 HA GLU A 4 7.509 6.633 -4.971 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.794 5.399 -2.767 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.016 6.622 -2.481 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.941 7.776 -2.542 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.748 8.156 -4.051 1.00 0.00 H new ATOM 60 N GLN A 5 7.959 3.525 -3.982 1.00 0.00 N ATOM 61 CA GLN A 5 8.942 2.527 -3.562 1.00 0.00 C ATOM 62 C GLN A 5 9.813 1.990 -4.713 1.00 0.00 C ATOM 63 O GLN A 5 10.982 1.703 -4.470 1.00 0.00 O ATOM 64 CB GLN A 5 8.209 1.410 -2.799 1.00 0.00 C ATOM 65 CG GLN A 5 9.133 0.505 -1.966 1.00 0.00 C ATOM 66 CD GLN A 5 9.929 1.270 -0.906 1.00 0.00 C ATOM 67 OE1 GLN A 5 9.414 1.657 0.134 1.00 0.00 O ATOM 68 NE2 GLN A 5 11.199 1.532 -1.129 1.00 0.00 N ATOM 0 H GLN A 5 7.055 3.126 -4.235 1.00 0.00 H new ATOM 0 HA GLN A 5 9.660 3.010 -2.899 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.469 1.862 -2.138 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.664 0.794 -3.514 1.00 0.00 H new ATOM 0 HG2 GLN A 5 8.534 -0.263 -1.477 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.827 -0.007 -2.633 1.00 0.00 H new ATOM 0 HE21 GLN A 5 11.641 1.215 -1.992 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.741 2.052 -0.439 1.00 0.00 H new ATOM 77 N CYS A 6 9.292 1.866 -5.941 1.00 0.00 N ATOM 78 CA CYS A 6 10.013 1.308 -7.095 1.00 0.00 C ATOM 79 C CYS A 6 10.499 2.354 -8.120 1.00 0.00 C ATOM 80 O CYS A 6 11.579 2.175 -8.680 1.00 0.00 O ATOM 81 CB CYS A 6 9.136 0.264 -7.810 1.00 0.00 C ATOM 82 SG CYS A 6 8.832 -1.318 -6.982 1.00 0.00 S ATOM 0 H CYS A 6 8.340 2.156 -6.165 1.00 0.00 H new ATOM 0 HA CYS A 6 10.911 0.851 -6.680 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.169 0.725 -8.011 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.594 0.051 -8.776 1.00 0.00 H new ATOM 87 N CYS A 7 9.749 3.427 -8.405 1.00 0.00 N ATOM 88 CA CYS A 7 10.114 4.369 -9.475 1.00 0.00 C ATOM 89 C CYS A 7 11.171 5.388 -9.008 1.00 0.00 C ATOM 90 O CYS A 7 12.184 5.601 -9.678 1.00 0.00 O ATOM 91 CB CYS A 7 8.850 5.054 -10.019 1.00 0.00 C ATOM 92 SG CYS A 7 9.097 6.058 -11.513 1.00 0.00 S ATOM 0 H CYS A 7 8.888 3.665 -7.912 1.00 0.00 H new ATOM 0 HA CYS A 7 10.576 3.808 -10.288 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.105 4.288 -10.234 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.436 5.691 -9.237 1.00 0.00 H new ATOM 97 N THR A 8 10.953 5.988 -7.830 1.00 0.00 N ATOM 98 CA THR A 8 11.816 7.044 -7.246 1.00 0.00 C ATOM 99 C THR A 8 12.722 6.552 -6.098 1.00 0.00 C ATOM 100 O THR A 8 13.528 7.301 -5.544 1.00 0.00 O ATOM 101 CB THR A 8 10.942 8.246 -6.867 1.00 0.00 C ATOM 102 OG1 THR A 8 11.700 9.435 -6.776 1.00 0.00 O ATOM 103 CG2 THR A 8 10.150 8.055 -5.570 1.00 0.00 C ATOM 0 H THR A 8 10.157 5.753 -7.238 1.00 0.00 H new ATOM 0 HA THR A 8 12.533 7.358 -8.005 1.00 0.00 H new ATOM 0 HB THR A 8 10.221 8.328 -7.680 1.00 0.00 H new ATOM 0 HG1 THR A 8 12.564 9.241 -6.357 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.557 8.948 -5.371 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.488 7.195 -5.671 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.840 7.886 -4.744 1.00 0.00 H new ATOM 111 N SER A 9 12.624 5.260 -5.776 1.00 0.00 N ATOM 112 CA SER A 9 13.491 4.527 -4.839 1.00 0.00 C ATOM 113 C SER A 9 13.735 3.080 -5.312 1.00 0.00 C ATOM 114 O SER A 9 13.224 2.673 -6.355 1.00 0.00 O ATOM 115 CB SER A 9 12.872 4.571 -3.434 1.00 0.00 C ATOM 116 OG SER A 9 13.832 4.192 -2.460 1.00 0.00 O ATOM 0 H SER A 9 11.902 4.663 -6.180 1.00 0.00 H new ATOM 0 HA SER A 9 14.468 5.010 -4.806 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.506 5.576 -3.222 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.013 3.902 -3.387 1.00 0.00 H new ATOM 0 HG SER A 9 13.425 4.226 -1.569 1.00 0.00 H new ATOM 122 N ILE A 10 14.511 2.294 -4.562 1.00 0.00 N ATOM 123 CA ILE A 10 14.671 0.842 -4.770 1.00 0.00 C ATOM 124 C ILE A 10 13.570 0.073 -4.026 1.00 0.00 C ATOM 125 O ILE A 10 13.220 0.397 -2.887 1.00 0.00 O ATOM 126 CB ILE A 10 16.093 0.371 -4.381 1.00 0.00 C ATOM 127 CG1 ILE A 10 17.113 0.981 -5.371 1.00 0.00 C ATOM 128 CG2 ILE A 10 16.206 -1.169 -4.356 1.00 0.00 C ATOM 129 CD1 ILE A 10 18.565 0.545 -5.160 1.00 0.00 C ATOM 0 H ILE A 10 15.058 2.649 -3.778 1.00 0.00 H new ATOM 0 HA ILE A 10 14.558 0.625 -5.832 1.00 0.00 H new ATOM 0 HB ILE A 10 16.308 0.716 -3.370 1.00 0.00 H new ATOM 0 HG12 ILE A 10 16.814 0.716 -6.385 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.062 2.067 -5.297 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.221 -1.455 -4.078 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.503 -1.574 -3.628 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.975 -1.567 -5.344 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.201 1.026 -5.903 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.890 0.835 -4.161 1.00 0.00 H new ATOM 0 HD13 ILE A 10 18.639 -0.537 -5.266 1.00 0.00 H new ATOM 141 N CYS A 11 13.063 -0.997 -4.648 1.00 0.00 N ATOM 142 CA CYS A 11 12.109 -1.934 -4.059 1.00 0.00 C ATOM 143 C CYS A 11 12.636 -3.377 -4.084 1.00 0.00 C ATOM 144 O CYS A 11 13.501 -3.734 -4.888 1.00 0.00 O ATOM 145 CB CYS A 11 10.745 -1.769 -4.742 1.00 0.00 C ATOM 146 SG CYS A 11 10.662 -2.095 -6.521 1.00 0.00 S ATOM 0 H CYS A 11 13.316 -1.240 -5.606 1.00 0.00 H new ATOM 0 HA CYS A 11 11.978 -1.701 -3.002 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.036 -2.431 -4.244 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.403 -0.749 -4.570 1.00 0.00 H new ATOM 151 N SER A 12 12.120 -4.203 -3.171 1.00 0.00 N ATOM 152 CA SER A 12 12.493 -5.614 -2.982 1.00 0.00 C ATOM 153 C SER A 12 11.272 -6.527 -3.069 1.00 0.00 C ATOM 154 O SER A 12 10.138 -6.054 -3.020 1.00 0.00 O ATOM 155 CB SER A 12 13.145 -5.784 -1.604 1.00 0.00 C ATOM 156 OG SER A 12 12.190 -5.563 -0.578 1.00 0.00 O ATOM 0 H SER A 12 11.401 -3.898 -2.514 1.00 0.00 H new ATOM 0 HA SER A 12 13.190 -5.891 -3.773 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.562 -6.787 -1.512 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.973 -5.083 -1.497 1.00 0.00 H new ATOM 0 HG SER A 12 12.617 -5.676 0.297 1.00 0.00 H new ATOM 162 N LEU A 13 11.481 -7.844 -3.095 1.00 0.00 N ATOM 163 CA LEU A 13 10.414 -8.847 -2.975 1.00 0.00 C ATOM 164 C LEU A 13 9.521 -8.626 -1.740 1.00 0.00 C ATOM 165 O LEU A 13 8.322 -8.879 -1.803 1.00 0.00 O ATOM 166 CB LEU A 13 11.027 -10.261 -3.025 1.00 0.00 C ATOM 167 CG LEU A 13 11.766 -10.724 -1.745 1.00 0.00 C ATOM 168 CD1 LEU A 13 10.848 -11.494 -0.792 1.00 0.00 C ATOM 169 CD2 LEU A 13 12.915 -11.660 -2.112 1.00 0.00 C ATOM 0 H LEU A 13 12.409 -8.253 -3.202 1.00 0.00 H new ATOM 0 HA LEU A 13 9.742 -8.735 -3.825 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.231 -10.974 -3.239 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.726 -10.304 -3.860 1.00 0.00 H new ATOM 0 HG LEU A 13 12.125 -9.820 -1.253 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.412 -11.797 0.090 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.018 -10.855 -0.490 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.460 -12.379 -1.296 1.00 0.00 H new ATOM 0 HD21 LEU A 13 13.428 -11.980 -1.205 1.00 0.00 H new ATOM 0 HD22 LEU A 13 12.521 -12.533 -2.633 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.617 -11.137 -2.761 1.00 0.00 H new ATOM 181 N TYR A 14 10.073 -8.087 -0.643 1.00 0.00 N ATOM 182 CA TYR A 14 9.321 -7.819 0.587 1.00 0.00 C ATOM 183 C TYR A 14 8.381 -6.613 0.440 1.00 0.00 C ATOM 184 O TYR A 14 7.314 -6.573 1.056 1.00 0.00 O ATOM 185 CB TYR A 14 10.298 -7.609 1.752 1.00 0.00 C ATOM 186 CG TYR A 14 11.247 -8.774 1.990 1.00 0.00 C ATOM 187 CD1 TYR A 14 10.784 -9.928 2.654 1.00 0.00 C ATOM 188 CD2 TYR A 14 12.579 -8.711 1.540 1.00 0.00 C ATOM 189 CE1 TYR A 14 11.648 -11.017 2.869 1.00 0.00 C ATOM 190 CE2 TYR A 14 13.451 -9.801 1.752 1.00 0.00 C ATOM 191 CZ TYR A 14 12.984 -10.956 2.418 1.00 0.00 C ATOM 192 OH TYR A 14 13.814 -12.013 2.627 1.00 0.00 O ATOM 0 H TYR A 14 11.057 -7.825 -0.586 1.00 0.00 H new ATOM 0 HA TYR A 14 8.691 -8.685 0.793 1.00 0.00 H new ATOM 0 HB2 TYR A 14 10.885 -6.710 1.561 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.726 -7.429 2.663 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.762 -9.976 2.999 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.935 -7.827 1.032 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.289 -11.899 3.379 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.473 -9.752 1.406 1.00 0.00 H new ATOM 0 HH TYR A 14 14.699 -11.813 2.256 1.00 0.00 H new ATOM 202 N GLN A 15 8.736 -5.652 -0.423 1.00 0.00 N ATOM 203 CA GLN A 15 7.863 -4.534 -0.793 1.00 0.00 C ATOM 204 C GLN A 15 6.850 -4.974 -1.859 1.00 0.00 C ATOM 205 O GLN A 15 5.659 -4.703 -1.747 1.00 0.00 O ATOM 206 CB GLN A 15 8.707 -3.349 -1.291 1.00 0.00 C ATOM 207 CG GLN A 15 9.679 -2.788 -0.236 1.00 0.00 C ATOM 208 CD GLN A 15 9.002 -2.151 0.982 1.00 0.00 C ATOM 209 OE1 GLN A 15 7.812 -1.865 1.011 1.00 0.00 O ATOM 210 NE2 GLN A 15 9.739 -1.881 2.040 1.00 0.00 N ATOM 0 H GLN A 15 9.644 -5.630 -0.887 1.00 0.00 H new ATOM 0 HA GLN A 15 7.306 -4.214 0.088 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.277 -3.664 -2.165 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.039 -2.551 -1.616 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.328 -3.594 0.106 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.319 -2.044 -0.710 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.733 -2.110 2.041 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.316 -1.443 2.858 1.00 0.00 H new ATOM 219 N LEU A 16 7.324 -5.704 -2.869 1.00 0.00 N ATOM 220 CA LEU A 16 6.557 -6.157 -4.025 1.00 0.00 C ATOM 221 C LEU A 16 5.419 -7.128 -3.652 1.00 0.00 C ATOM 222 O LEU A 16 4.297 -6.950 -4.124 1.00 0.00 O ATOM 223 CB LEU A 16 7.555 -6.772 -5.023 1.00 0.00 C ATOM 224 CG LEU A 16 8.457 -5.768 -5.769 1.00 0.00 C ATOM 225 CD1 LEU A 16 9.553 -6.496 -6.550 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.666 -4.938 -6.774 1.00 0.00 C ATOM 0 H LEU A 16 8.297 -6.008 -2.903 1.00 0.00 H new ATOM 0 HA LEU A 16 6.044 -5.310 -4.480 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.192 -7.475 -4.486 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.996 -7.348 -5.760 1.00 0.00 H new ATOM 0 HG LEU A 16 8.888 -5.120 -5.006 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.176 -5.767 -7.068 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.168 -7.075 -5.861 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.097 -7.166 -7.279 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.336 -4.243 -7.279 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.206 -5.598 -7.510 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.889 -4.379 -6.253 1.00 0.00 H new ATOM 238 N GLU A 17 5.639 -8.093 -2.745 1.00 0.00 N ATOM 239 CA GLU A 17 4.569 -9.004 -2.293 1.00 0.00 C ATOM 240 C GLU A 17 3.426 -8.299 -1.541 1.00 0.00 C ATOM 241 O GLU A 17 2.300 -8.802 -1.536 1.00 0.00 O ATOM 242 CB GLU A 17 5.123 -10.158 -1.435 1.00 0.00 C ATOM 243 CG GLU A 17 5.844 -11.223 -2.271 1.00 0.00 C ATOM 244 CD GLU A 17 5.860 -12.579 -1.546 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.745 -12.810 -0.687 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.981 -13.426 -1.842 1.00 0.00 O ATOM 0 H GLU A 17 6.545 -8.264 -2.310 1.00 0.00 H new ATOM 0 HA GLU A 17 4.144 -9.409 -3.211 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.813 -9.755 -0.693 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.304 -10.624 -0.888 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.349 -11.329 -3.236 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.866 -10.902 -2.471 1.00 0.00 H new ATOM 253 N ASN A 18 3.657 -7.109 -0.972 1.00 0.00 N ATOM 254 CA ASN A 18 2.597 -6.307 -0.341 1.00 0.00 C ATOM 255 C ASN A 18 1.645 -5.629 -1.356 1.00 0.00 C ATOM 256 O ASN A 18 0.633 -5.054 -0.944 1.00 0.00 O ATOM 257 CB ASN A 18 3.224 -5.318 0.666 1.00 0.00 C ATOM 258 CG ASN A 18 3.499 -5.975 2.011 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.618 -6.080 2.856 1.00 0.00 O ATOM 260 ND2 ASN A 18 4.696 -6.449 2.271 1.00 0.00 N ATOM 0 H ASN A 18 4.579 -6.675 -0.935 1.00 0.00 H new ATOM 0 HA ASN A 18 1.946 -6.986 0.210 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.155 -4.925 0.257 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.554 -4.470 0.807 1.00 0.00 H new ATOM 0 HD21 ASN A 18 4.883 -6.898 3.168 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.438 -6.368 1.576 1.00 0.00 H new ATOM 267 N TYR A 19 1.916 -5.737 -2.665 1.00 0.00 N ATOM 268 CA TYR A 19 1.032 -5.281 -3.750 1.00 0.00 C ATOM 269 C TYR A 19 0.354 -6.432 -4.522 1.00 0.00 C ATOM 270 O TYR A 19 -0.444 -6.175 -5.423 1.00 0.00 O ATOM 271 CB TYR A 19 1.800 -4.332 -4.681 1.00 0.00 C ATOM 272 CG TYR A 19 2.491 -3.185 -3.974 1.00 0.00 C ATOM 273 CD1 TYR A 19 1.754 -2.201 -3.291 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.892 -3.136 -3.968 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.425 -1.188 -2.580 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.574 -2.125 -3.272 1.00 0.00 C ATOM 277 CZ TYR A 19 3.839 -1.155 -2.555 1.00 0.00 C ATOM 278 OH TYR A 19 4.478 -0.179 -1.852 1.00 0.00 O ATOM 0 H TYR A 19 2.780 -6.156 -3.009 1.00 0.00 H new ATOM 0 HA TYR A 19 0.208 -4.736 -3.290 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.546 -4.906 -5.230 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.107 -3.924 -5.417 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.674 -2.222 -3.312 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.454 -3.885 -4.506 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.859 -0.434 -2.053 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.653 -2.089 -3.285 1.00 0.00 H new ATOM 0 HH TYR A 19 5.447 -0.297 -1.935 1.00 0.00 H new ATOM 288 N CYS A 20 0.614 -7.701 -4.177 1.00 0.00 N ATOM 289 CA CYS A 20 -0.151 -8.831 -4.717 1.00 0.00 C ATOM 290 C CYS A 20 -1.591 -8.825 -4.159 1.00 0.00 C ATOM 291 O CYS A 20 -1.799 -8.469 -2.992 1.00 0.00 O ATOM 292 CB CYS A 20 0.552 -10.165 -4.444 1.00 0.00 C ATOM 293 SG CYS A 20 2.293 -10.250 -4.955 1.00 0.00 S ATOM 0 H CYS A 20 1.351 -7.970 -3.525 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.208 -8.716 -5.799 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.494 -10.374 -3.376 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.003 -10.956 -4.954 1.00 0.00 H new ATOM 383 N HIS B 5 15.922 0.614 -9.272 1.00 0.00 N ATOM 384 CA HIS B 5 14.731 1.389 -9.636 1.00 0.00 C ATOM 385 C HIS B 5 14.021 0.694 -10.814 1.00 0.00 C ATOM 386 O HIS B 5 14.668 0.169 -11.729 1.00 0.00 O ATOM 387 CB HIS B 5 15.099 2.826 -10.027 1.00 0.00 C ATOM 388 CG HIS B 5 15.465 3.740 -8.887 1.00 0.00 C ATOM 389 ND1 HIS B 5 14.908 4.976 -8.639 1.00 0.00 N ATOM 390 CD2 HIS B 5 16.463 3.561 -7.967 1.00 0.00 C ATOM 391 CE1 HIS B 5 15.567 5.536 -7.608 1.00 0.00 C ATOM 392 NE2 HIS B 5 16.518 4.701 -7.153 1.00 0.00 N ATOM 0 HA HIS B 5 14.069 1.437 -8.772 1.00 0.00 H new ATOM 0 HB2 HIS B 5 15.937 2.790 -10.723 1.00 0.00 H new ATOM 0 HB3 HIS B 5 14.257 3.264 -10.564 1.00 0.00 H new ATOM 0 HD1 HIS B 5 14.130 5.394 -9.149 1.00 0.00 H new ATOM 0 HD2 HIS B 5 17.098 2.692 -7.883 1.00 0.00 H new ATOM 0 HE1 HIS B 5 15.362 6.516 -7.204 1.00 0.00 H new ATOM 400 N LEU B 6 12.691 0.692 -10.787 1.00 0.00 N ATOM 401 CA LEU B 6 11.792 0.088 -11.774 1.00 0.00 C ATOM 402 C LEU B 6 10.559 0.988 -11.936 1.00 0.00 C ATOM 403 O LEU B 6 9.869 1.276 -10.959 1.00 0.00 O ATOM 404 CB LEU B 6 11.355 -1.306 -11.286 1.00 0.00 C ATOM 405 CG LEU B 6 12.483 -2.332 -11.074 1.00 0.00 C ATOM 406 CD1 LEU B 6 11.902 -3.527 -10.333 1.00 0.00 C ATOM 407 CD2 LEU B 6 13.091 -2.835 -12.384 1.00 0.00 C ATOM 0 H LEU B 6 12.177 1.140 -10.028 1.00 0.00 H new ATOM 0 HA LEU B 6 12.304 -0.013 -12.731 1.00 0.00 H new ATOM 0 HB2 LEU B 6 10.817 -1.188 -10.345 1.00 0.00 H new ATOM 0 HB3 LEU B 6 10.649 -1.717 -12.007 1.00 0.00 H new ATOM 0 HG LEU B 6 13.276 -1.837 -10.513 1.00 0.00 H new ATOM 0 HD11 LEU B 6 12.683 -4.269 -10.171 1.00 0.00 H new ATOM 0 HD12 LEU B 6 11.505 -3.201 -9.371 1.00 0.00 H new ATOM 0 HD13 LEU B 6 11.100 -3.968 -10.925 1.00 0.00 H new ATOM 0 HD21 LEU B 6 13.880 -3.555 -12.166 1.00 0.00 H new ATOM 0 HD22 LEU B 6 12.317 -3.315 -12.984 1.00 0.00 H new ATOM 0 HD23 LEU B 6 13.510 -1.994 -12.937 1.00 0.00 H new ATOM 419 N CYS B 7 10.255 1.418 -13.158 1.00 0.00 N ATOM 420 CA CYS B 7 9.108 2.292 -13.436 1.00 0.00 C ATOM 421 C CYS B 7 8.383 1.891 -14.733 1.00 0.00 C ATOM 422 O CYS B 7 8.980 1.284 -15.626 1.00 0.00 O ATOM 423 CB CYS B 7 9.582 3.751 -13.431 1.00 0.00 C ATOM 424 SG CYS B 7 8.280 4.943 -13.014 1.00 0.00 S ATOM 0 H CYS B 7 10.795 1.172 -13.988 1.00 0.00 H new ATOM 0 HA CYS B 7 8.361 2.177 -12.651 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.399 3.855 -12.717 1.00 0.00 H new ATOM 0 HB3 CYS B 7 9.984 3.996 -14.414 1.00 0.00 H new ATOM 429 N GLY B 8 7.085 2.191 -14.825 1.00 0.00 N ATOM 430 CA GLY B 8 6.247 1.845 -15.984 1.00 0.00 C ATOM 431 C GLY B 8 6.190 0.332 -16.230 1.00 0.00 C ATOM 432 O GLY B 8 5.836 -0.443 -15.339 1.00 0.00 O ATOM 0 H GLY B 8 6.578 2.686 -14.091 1.00 0.00 H new ATOM 0 HA2 GLY B 8 5.237 2.223 -15.825 1.00 0.00 H new ATOM 0 HA3 GLY B 8 6.637 2.341 -16.873 1.00 0.00 H new ATOM 436 N SER B 9 6.583 -0.104 -17.430 1.00 0.00 N ATOM 437 CA SER B 9 6.622 -1.523 -17.818 1.00 0.00 C ATOM 438 C SER B 9 7.552 -2.381 -16.948 1.00 0.00 C ATOM 439 O SER B 9 7.238 -3.541 -16.673 1.00 0.00 O ATOM 440 CB SER B 9 7.036 -1.649 -19.287 1.00 0.00 C ATOM 441 OG SER B 9 8.257 -0.959 -19.532 1.00 0.00 O ATOM 0 H SER B 9 6.888 0.525 -18.172 1.00 0.00 H new ATOM 0 HA SER B 9 5.613 -1.907 -17.665 1.00 0.00 H new ATOM 0 HB2 SER B 9 7.150 -2.701 -19.548 1.00 0.00 H new ATOM 0 HB3 SER B 9 6.251 -1.245 -19.926 1.00 0.00 H new ATOM 0 HG SER B 9 8.503 -1.054 -20.476 1.00 0.00 H new ATOM 447 N HIS B 10 8.654 -1.814 -16.442 1.00 0.00 N ATOM 448 CA HIS B 10 9.599 -2.521 -15.570 1.00 0.00 C ATOM 449 C HIS B 10 8.982 -2.818 -14.197 1.00 0.00 C ATOM 450 O HIS B 10 9.185 -3.896 -13.637 1.00 0.00 O ATOM 451 CB HIS B 10 10.872 -1.674 -15.398 1.00 0.00 C ATOM 452 CG HIS B 10 11.717 -1.557 -16.638 1.00 0.00 C ATOM 453 ND1 HIS B 10 12.861 -2.276 -16.903 1.00 0.00 N ATOM 454 CD2 HIS B 10 11.545 -0.677 -17.675 1.00 0.00 C ATOM 455 CE1 HIS B 10 13.369 -1.844 -18.066 1.00 0.00 C ATOM 456 NE2 HIS B 10 12.598 -0.867 -18.580 1.00 0.00 N ATOM 0 H HIS B 10 8.916 -0.846 -16.627 1.00 0.00 H new ATOM 0 HA HIS B 10 9.847 -3.473 -16.038 1.00 0.00 H new ATOM 0 HB2 HIS B 10 10.586 -0.674 -15.073 1.00 0.00 H new ATOM 0 HB3 HIS B 10 11.477 -2.108 -14.601 1.00 0.00 H new ATOM 0 HD2 HIS B 10 10.740 0.036 -17.777 1.00 0.00 H new ATOM 0 HE1 HIS B 10 14.269 -2.225 -18.525 1.00 0.00 H new ATOM 0 HE2 HIS B 10 12.750 -0.365 -19.455 1.00 0.00 H new ATOM 464 N LEU B 11 8.200 -1.869 -13.677 1.00 0.00 N ATOM 465 CA LEU B 11 7.514 -1.964 -12.390 1.00 0.00 C ATOM 466 C LEU B 11 6.468 -3.083 -12.405 1.00 0.00 C ATOM 467 O LEU B 11 6.476 -3.926 -11.508 1.00 0.00 O ATOM 468 CB LEU B 11 6.936 -0.573 -12.077 1.00 0.00 C ATOM 469 CG LEU B 11 6.083 -0.424 -10.803 1.00 0.00 C ATOM 470 CD1 LEU B 11 6.136 1.049 -10.373 1.00 0.00 C ATOM 471 CD2 LEU B 11 4.612 -0.771 -11.033 1.00 0.00 C ATOM 0 H LEU B 11 8.022 -0.986 -14.156 1.00 0.00 H new ATOM 0 HA LEU B 11 8.200 -2.242 -11.590 1.00 0.00 H new ATOM 0 HB2 LEU B 11 7.768 0.128 -12.008 1.00 0.00 H new ATOM 0 HB3 LEU B 11 6.327 -0.263 -12.927 1.00 0.00 H new ATOM 0 HG LEU B 11 6.485 -1.107 -10.054 1.00 0.00 H new ATOM 0 HD11 LEU B 11 5.540 1.186 -9.471 1.00 0.00 H new ATOM 0 HD12 LEU B 11 7.169 1.332 -10.172 1.00 0.00 H new ATOM 0 HD13 LEU B 11 5.737 1.675 -11.171 1.00 0.00 H new ATOM 0 HD21 LEU B 11 4.059 -0.648 -10.102 1.00 0.00 H new ATOM 0 HD22 LEU B 11 4.196 -0.108 -11.792 1.00 0.00 H new ATOM 0 HD23 LEU B 11 4.530 -1.804 -11.370 1.00 0.00 H new ATOM 483 N VAL B 12 5.615 -3.139 -13.436 1.00 0.00 N ATOM 484 CA VAL B 12 4.561 -4.163 -13.522 1.00 0.00 C ATOM 485 C VAL B 12 5.099 -5.549 -13.874 1.00 0.00 C ATOM 486 O VAL B 12 4.607 -6.534 -13.329 1.00 0.00 O ATOM 487 CB VAL B 12 3.414 -3.769 -14.470 1.00 0.00 C ATOM 488 CG1 VAL B 12 2.653 -2.562 -13.915 1.00 0.00 C ATOM 489 CG2 VAL B 12 3.857 -3.455 -15.904 1.00 0.00 C ATOM 0 H VAL B 12 5.632 -2.489 -14.222 1.00 0.00 H new ATOM 0 HA VAL B 12 4.148 -4.220 -12.515 1.00 0.00 H new ATOM 0 HB VAL B 12 2.773 -4.649 -14.522 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.845 -2.296 -14.597 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.236 -2.812 -12.939 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.335 -1.718 -13.813 1.00 0.00 H new ATOM 0 HG21 VAL B 12 2.987 -3.187 -16.503 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.560 -2.622 -15.893 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.339 -4.332 -16.336 1.00 0.00 H new ATOM 499 N GLU B 13 6.139 -5.651 -14.708 1.00 0.00 N ATOM 500 CA GLU B 13 6.754 -6.941 -15.048 1.00 0.00 C ATOM 501 C GLU B 13 7.434 -7.579 -13.825 1.00 0.00 C ATOM 502 O GLU B 13 7.237 -8.765 -13.559 1.00 0.00 O ATOM 503 CB GLU B 13 7.734 -6.751 -16.218 1.00 0.00 C ATOM 504 CG GLU B 13 8.326 -8.080 -16.706 1.00 0.00 C ATOM 505 CD GLU B 13 9.188 -7.873 -17.966 1.00 0.00 C ATOM 506 OE1 GLU B 13 10.408 -7.608 -17.835 1.00 0.00 O ATOM 507 OE2 GLU B 13 8.659 -7.983 -19.100 1.00 0.00 O ATOM 0 H GLU B 13 6.576 -4.850 -15.164 1.00 0.00 H new ATOM 0 HA GLU B 13 5.974 -7.634 -15.362 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.219 -6.261 -17.044 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.542 -6.088 -15.908 1.00 0.00 H new ATOM 0 HG2 GLU B 13 8.932 -8.524 -15.916 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.521 -8.782 -16.923 1.00 0.00 H new ATOM 514 N ALA B 14 8.166 -6.788 -13.034 1.00 0.00 N ATOM 515 CA ALA B 14 8.804 -7.246 -11.803 1.00 0.00 C ATOM 516 C ALA B 14 7.787 -7.599 -10.706 1.00 0.00 C ATOM 517 O ALA B 14 7.922 -8.628 -10.040 1.00 0.00 O ATOM 518 CB ALA B 14 9.748 -6.150 -11.328 1.00 0.00 C ATOM 0 H ALA B 14 8.332 -5.802 -13.236 1.00 0.00 H new ATOM 0 HA ALA B 14 9.351 -8.165 -12.012 1.00 0.00 H new ATOM 0 HB1 ALA B 14 10.239 -6.466 -10.408 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.500 -5.960 -12.094 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.182 -5.238 -11.142 1.00 0.00 H new ATOM 524 N LEU B 15 6.735 -6.790 -10.545 1.00 0.00 N ATOM 525 CA LEU B 15 5.655 -7.049 -9.599 1.00 0.00 C ATOM 526 C LEU B 15 4.875 -8.320 -9.982 1.00 0.00 C ATOM 527 O LEU B 15 4.596 -9.141 -9.116 1.00 0.00 O ATOM 528 CB LEU B 15 4.811 -5.764 -9.525 1.00 0.00 C ATOM 529 CG LEU B 15 3.533 -5.859 -8.690 1.00 0.00 C ATOM 530 CD1 LEU B 15 3.789 -6.323 -7.259 1.00 0.00 C ATOM 531 CD2 LEU B 15 2.845 -4.493 -8.634 1.00 0.00 C ATOM 0 H LEU B 15 6.612 -5.928 -11.076 1.00 0.00 H new ATOM 0 HA LEU B 15 6.026 -7.269 -8.598 1.00 0.00 H new ATOM 0 HB2 LEU B 15 5.432 -4.966 -9.117 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.540 -5.470 -10.539 1.00 0.00 H new ATOM 0 HG LEU B 15 2.901 -6.601 -9.179 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.844 -6.370 -6.717 1.00 0.00 H new ATOM 0 HD12 LEU B 15 4.249 -7.311 -7.274 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.457 -5.619 -6.762 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.936 -4.568 -8.038 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.518 -3.765 -8.180 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.591 -4.172 -9.644 1.00 0.00 H new ATOM 543 N TYR B 16 4.619 -8.558 -11.274 1.00 0.00 N ATOM 544 CA TYR B 16 3.979 -9.786 -11.765 1.00 0.00 C ATOM 545 C TYR B 16 4.883 -11.019 -11.624 1.00 0.00 C ATOM 546 O TYR B 16 4.396 -12.100 -11.280 1.00 0.00 O ATOM 547 CB TYR B 16 3.556 -9.577 -13.225 1.00 0.00 C ATOM 548 CG TYR B 16 2.637 -10.665 -13.754 1.00 0.00 C ATOM 549 CD1 TYR B 16 1.253 -10.593 -13.494 1.00 0.00 C ATOM 550 CD2 TYR B 16 3.159 -11.746 -14.490 1.00 0.00 C ATOM 551 CE1 TYR B 16 0.394 -11.608 -13.955 1.00 0.00 C ATOM 552 CE2 TYR B 16 2.301 -12.761 -14.961 1.00 0.00 C ATOM 553 CZ TYR B 16 0.913 -12.695 -14.692 1.00 0.00 C ATOM 554 OH TYR B 16 0.071 -13.668 -15.137 1.00 0.00 O ATOM 0 H TYR B 16 4.852 -7.898 -12.016 1.00 0.00 H new ATOM 0 HA TYR B 16 3.102 -9.984 -11.149 1.00 0.00 H new ATOM 0 HB2 TYR B 16 3.054 -8.614 -13.315 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.448 -9.531 -13.850 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.851 -9.757 -12.940 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.218 -11.798 -14.694 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.664 -11.555 -13.745 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.703 -13.589 -15.527 1.00 0.00 H new ATOM 0 HH TYR B 16 0.583 -14.344 -15.628 1.00 0.00 H new ATOM 564 N LEU B 17 6.199 -10.865 -11.813 1.00 0.00 N ATOM 565 CA LEU B 17 7.197 -11.914 -11.574 1.00 0.00 C ATOM 566 C LEU B 17 7.254 -12.310 -10.088 1.00 0.00 C ATOM 567 O LEU B 17 7.280 -13.502 -9.774 1.00 0.00 O ATOM 568 CB LEU B 17 8.546 -11.426 -12.134 1.00 0.00 C ATOM 569 CG LEU B 17 9.736 -12.400 -12.120 1.00 0.00 C ATOM 570 CD1 LEU B 17 10.436 -12.509 -10.763 1.00 0.00 C ATOM 571 CD2 LEU B 17 9.385 -13.803 -12.620 1.00 0.00 C ATOM 0 H LEU B 17 6.608 -9.991 -12.143 1.00 0.00 H new ATOM 0 HA LEU B 17 6.921 -12.831 -12.094 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.384 -11.113 -13.166 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.837 -10.538 -11.574 1.00 0.00 H new ATOM 0 HG LEU B 17 10.434 -11.947 -12.824 1.00 0.00 H new ATOM 0 HD11 LEU B 17 11.263 -13.215 -10.836 1.00 0.00 H new ATOM 0 HD12 LEU B 17 10.818 -11.531 -10.471 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.726 -12.859 -10.014 1.00 0.00 H new ATOM 0 HD21 LEU B 17 10.272 -14.435 -12.582 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.607 -14.231 -11.987 1.00 0.00 H new ATOM 0 HD23 LEU B 17 9.025 -13.744 -13.647 1.00 0.00 H new ATOM 583 N VAL B 18 7.201 -11.337 -9.169 1.00 0.00 N ATOM 584 CA VAL B 18 7.251 -11.599 -7.718 1.00 0.00 C ATOM 585 C VAL B 18 5.904 -12.116 -7.198 1.00 0.00 C ATOM 586 O VAL B 18 5.864 -13.040 -6.382 1.00 0.00 O ATOM 587 CB VAL B 18 7.775 -10.371 -6.942 1.00 0.00 C ATOM 588 CG1 VAL B 18 7.587 -10.524 -5.427 1.00 0.00 C ATOM 589 CG2 VAL B 18 9.274 -10.199 -7.207 1.00 0.00 C ATOM 0 H VAL B 18 7.122 -10.348 -9.406 1.00 0.00 H new ATOM 0 HA VAL B 18 7.971 -12.398 -7.540 1.00 0.00 H new ATOM 0 HB VAL B 18 7.205 -9.508 -7.286 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.970 -9.637 -4.922 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.527 -10.641 -5.202 1.00 0.00 H new ATOM 0 HG13 VAL B 18 8.131 -11.403 -5.080 1.00 0.00 H new ATOM 0 HG21 VAL B 18 9.643 -9.332 -6.659 1.00 0.00 H new ATOM 0 HG22 VAL B 18 9.807 -11.091 -6.877 1.00 0.00 H new ATOM 0 HG23 VAL B 18 9.440 -10.051 -8.274 1.00 0.00 H new ATOM 599 N CYS B 19 4.784 -11.619 -7.731 1.00 0.00 N ATOM 600 CA CYS B 19 3.464 -12.196 -7.475 1.00 0.00 C ATOM 601 C CYS B 19 3.295 -13.576 -8.144 1.00 0.00 C ATOM 602 O CYS B 19 2.428 -14.336 -7.731 1.00 0.00 O ATOM 603 CB CYS B 19 2.358 -11.211 -7.872 1.00 0.00 C ATOM 604 SG CYS B 19 2.338 -9.674 -6.906 1.00 0.00 S ATOM 0 H CYS B 19 4.768 -10.808 -8.350 1.00 0.00 H new ATOM 0 HA CYS B 19 3.376 -12.372 -6.403 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.473 -10.961 -8.927 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.393 -11.706 -7.765 1.00 0.00 H new ATOM 609 N GLY B 20 4.125 -13.948 -9.120 1.00 0.00 N ATOM 610 CA GLY B 20 4.185 -15.288 -9.709 1.00 0.00 C ATOM 611 C GLY B 20 2.827 -15.785 -10.223 1.00 0.00 C ATOM 612 O GLY B 20 2.372 -16.867 -9.854 1.00 0.00 O ATOM 0 H GLY B 20 4.797 -13.303 -9.537 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.898 -15.284 -10.533 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.563 -15.988 -8.964 1.00 0.00 H new ATOM 616 N GLU B 21 2.163 -14.961 -11.036 1.00 0.00 N ATOM 617 CA GLU B 21 0.807 -15.172 -11.578 1.00 0.00 C ATOM 618 C GLU B 21 -0.345 -15.148 -10.547 1.00 0.00 C ATOM 619 O GLU B 21 -1.494 -15.423 -10.911 1.00 0.00 O ATOM 620 CB GLU B 21 0.742 -16.392 -12.525 1.00 0.00 C ATOM 621 CG GLU B 21 1.883 -16.456 -13.553 1.00 0.00 C ATOM 622 CD GLU B 21 1.603 -17.535 -14.617 1.00 0.00 C ATOM 623 OE1 GLU B 21 1.864 -18.734 -14.356 1.00 0.00 O ATOM 624 OE2 GLU B 21 1.125 -17.191 -15.727 1.00 0.00 O ATOM 0 H GLU B 21 2.572 -14.082 -11.354 1.00 0.00 H new ATOM 0 HA GLU B 21 0.620 -14.279 -12.175 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.756 -17.303 -11.927 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.210 -16.375 -13.056 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.999 -15.485 -14.035 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.823 -16.674 -13.046 1.00 0.00 H new ATOM 631 N ARG B 22 -0.101 -14.747 -9.283 1.00 0.00 N ATOM 632 CA ARG B 22 -1.180 -14.476 -8.298 1.00 0.00 C ATOM 633 C ARG B 22 -2.025 -13.246 -8.670 1.00 0.00 C ATOM 634 O ARG B 22 -3.189 -13.164 -8.281 1.00 0.00 O ATOM 635 CB ARG B 22 -0.613 -14.284 -6.872 1.00 0.00 C ATOM 636 CG ARG B 22 -0.117 -15.586 -6.219 1.00 0.00 C ATOM 637 CD ARG B 22 0.568 -15.347 -4.863 1.00 0.00 C ATOM 638 NE ARG B 22 1.943 -14.838 -5.025 1.00 0.00 N ATOM 639 CZ ARG B 22 2.785 -14.469 -4.077 1.00 0.00 C ATOM 640 NH1 ARG B 22 2.481 -14.453 -2.814 1.00 0.00 N ATOM 641 NH2 ARG B 22 4.002 -14.095 -4.339 1.00 0.00 N ATOM 0 H ARG B 22 0.839 -14.602 -8.914 1.00 0.00 H new ATOM 0 HA ARG B 22 -1.824 -15.355 -8.318 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.211 -13.572 -6.912 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.385 -13.843 -6.241 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.960 -16.263 -6.081 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.582 -16.082 -6.892 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.017 -14.635 -4.281 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.590 -16.279 -4.298 1.00 0.00 H new ATOM 0 HE ARG B 22 2.284 -14.762 -5.983 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.549 -14.736 -2.510 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.174 -14.158 -2.126 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.335 -14.080 -5.303 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.624 -13.817 -3.580 1.00 0.00 H new ATOM 655 N GLY B 23 -1.448 -12.314 -9.430 1.00 0.00 N ATOM 656 CA GLY B 23 -2.022 -11.004 -9.755 1.00 0.00 C ATOM 657 C GLY B 23 -1.723 -9.930 -8.699 1.00 0.00 C ATOM 658 O GLY B 23 -1.398 -10.231 -7.548 1.00 0.00 O ATOM 0 H GLY B 23 -0.531 -12.455 -9.854 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.634 -10.674 -10.719 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.102 -11.105 -9.864 1.00 0.00 H new ATOM 662 N PHE B 24 -1.801 -8.666 -9.110 1.00 0.00 N ATOM 663 CA PHE B 24 -1.416 -7.503 -8.301 1.00 0.00 C ATOM 664 C PHE B 24 -2.390 -6.316 -8.421 1.00 0.00 C ATOM 665 O PHE B 24 -3.183 -6.226 -9.362 1.00 0.00 O ATOM 666 CB PHE B 24 0.017 -7.083 -8.677 1.00 0.00 C ATOM 667 CG PHE B 24 0.176 -6.487 -10.067 1.00 0.00 C ATOM 668 CD1 PHE B 24 -0.035 -5.107 -10.277 1.00 0.00 C ATOM 669 CD2 PHE B 24 0.555 -7.304 -11.153 1.00 0.00 C ATOM 670 CE1 PHE B 24 0.109 -4.554 -11.561 1.00 0.00 C ATOM 671 CE2 PHE B 24 0.694 -6.745 -12.437 1.00 0.00 C ATOM 672 CZ PHE B 24 0.469 -5.373 -12.641 1.00 0.00 C ATOM 0 H PHE B 24 -2.142 -8.412 -10.037 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.459 -7.804 -7.254 1.00 0.00 H new ATOM 0 HB2 PHE B 24 0.369 -6.356 -7.945 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.666 -7.955 -8.597 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.309 -4.473 -9.447 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.738 -8.357 -10.999 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.058 -3.498 -11.716 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.975 -7.373 -13.269 1.00 0.00 H new ATOM 0 HZ PHE B 24 0.573 -4.949 -13.629 1.00 0.00 H new