USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 311 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 2 THR OG1 : rot -28:sc= 0.014 USER MOD Single : A 5 HIS : no HD1:sc= -0.0765 X(o=-0.077,f=-0.23) USER MOD Single : A 9 THR OG1 : rot 151:sc= -0.363 USER MOD Single : A 10 TYR OH : rot 30:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc=-0.000913 X(o=-0.00091,f=-0.00091) USER MOD Single : A 19 SER OG : rot -79:sc= 0.574 USER MOD Single : A 23 HIS : no HE2:sc= -19.1! C(o=-19!,f=-20!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.648 X(o=-0.65,f=-0.17) USER MOD Single : A 27 LYS NZ :NH3+ -172:sc=-0.00596 (180deg=-0.0946) USER MOD Single : A 29 HIS : no HE2:sc= 0.0404 K(o=0.04,f=-6.2!) USER MOD Single : A 32 SER OG : rot -7:sc= 1.17 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.272 USER MOD Single : A 36 HIS : no HD1:sc= -2.27 K(o=-2.3,f=-6.5!) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 168:sc= -0.0269 (180deg=-0.195) USER MOD Single : A 43 THR OG1 : rot -94:sc= -0.0881 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc=-0.000963 X(o=-0.00096,f=-0.00096) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -8.390 -4.192 10.793 1.00 0.00 N ATOM 26 CA THR A 2 -7.647 -3.219 9.995 1.00 0.00 C ATOM 27 C THR A 2 -8.299 -3.032 8.631 1.00 0.00 C ATOM 28 O THR A 2 -8.924 -3.950 8.097 1.00 0.00 O ATOM 29 CB THR A 2 -6.181 -3.645 9.822 1.00 0.00 C ATOM 30 OG1 THR A 2 -6.089 -4.867 9.108 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.437 -3.815 11.134 1.00 0.00 C ATOM 0 HA THR A 2 -7.668 -2.269 10.530 1.00 0.00 H new ATOM 0 HB THR A 2 -5.714 -2.831 9.268 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.897 -5.399 9.265 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.409 -4.116 10.933 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.438 -2.871 11.678 1.00 0.00 H new ATOM 0 HG23 THR A 2 -5.929 -4.580 11.735 1.00 0.00 H new ATOM 39 N CYS A 3 -8.157 -1.836 8.070 1.00 0.00 N ATOM 40 CA CYS A 3 -8.735 -1.536 6.763 1.00 0.00 C ATOM 41 C CYS A 3 -7.649 -1.208 5.748 1.00 0.00 C ATOM 42 O CYS A 3 -6.663 -0.540 6.071 1.00 0.00 O ATOM 43 CB CYS A 3 -9.732 -0.377 6.860 1.00 0.00 C ATOM 44 SG CYS A 3 -11.223 -0.759 7.836 1.00 0.00 S ATOM 0 H CYS A 3 -7.649 -1.061 8.497 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.267 -2.425 6.425 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.231 0.483 7.304 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.034 -0.086 5.854 1.00 0.00 H new ATOM 49 N GLU A 4 -7.841 -1.683 4.521 1.00 0.00 N ATOM 50 CA GLU A 4 -6.886 -1.442 3.443 1.00 0.00 C ATOM 51 C GLU A 4 -7.457 -0.508 2.381 1.00 0.00 C ATOM 52 O GLU A 4 -8.628 -0.607 2.006 1.00 0.00 O ATOM 53 CB GLU A 4 -6.449 -2.756 2.796 1.00 0.00 C ATOM 54 CG GLU A 4 -5.503 -3.579 3.658 1.00 0.00 C ATOM 55 CD GLU A 4 -5.028 -4.832 2.956 1.00 0.00 C ATOM 56 OE1 GLU A 4 -5.857 -5.736 2.733 1.00 0.00 O ATOM 57 OE2 GLU A 4 -3.835 -4.890 2.585 1.00 0.00 O ATOM 0 H GLU A 4 -8.651 -2.239 4.247 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.017 -0.959 3.889 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.334 -3.352 2.572 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.963 -2.538 1.845 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.641 -2.970 3.931 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.006 -3.853 4.585 1.00 0.00 H new ATOM 64 N HIS A 5 -6.608 0.397 1.897 1.00 0.00 N ATOM 65 CA HIS A 5 -7.005 1.357 0.871 1.00 0.00 C ATOM 66 C HIS A 5 -5.881 1.583 -0.142 1.00 0.00 C ATOM 67 O HIS A 5 -4.701 1.620 0.222 1.00 0.00 O ATOM 68 CB HIS A 5 -7.399 2.694 1.510 1.00 0.00 C ATOM 69 CG HIS A 5 -8.556 2.599 2.454 1.00 0.00 C ATOM 70 ND1 HIS A 5 -9.797 2.135 2.078 1.00 0.00 N ATOM 71 CD2 HIS A 5 -8.659 2.922 3.765 1.00 0.00 C ATOM 72 CE1 HIS A 5 -10.615 2.177 3.116 1.00 0.00 C ATOM 73 NE2 HIS A 5 -9.949 2.651 4.152 1.00 0.00 N ATOM 0 H HIS A 5 -5.638 0.485 2.201 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.865 0.941 0.346 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.539 3.097 2.045 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.645 3.404 0.720 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.873 3.319 4.390 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.652 1.875 3.116 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.330 2.793 5.087 1.00 0.00 H new ATOM 82 N LEU A 6 -6.262 1.743 -1.409 1.00 0.00 N ATOM 83 CA LEU A 6 -5.308 1.984 -2.491 1.00 0.00 C ATOM 84 C LEU A 6 -5.093 3.491 -2.674 1.00 0.00 C ATOM 85 O LEU A 6 -6.049 4.239 -2.884 1.00 0.00 O ATOM 86 CB LEU A 6 -5.830 1.323 -3.780 1.00 0.00 C ATOM 87 CG LEU A 6 -4.991 1.520 -5.050 1.00 0.00 C ATOM 88 CD1 LEU A 6 -5.009 2.971 -5.501 1.00 0.00 C ATOM 89 CD2 LEU A 6 -3.564 1.049 -4.824 1.00 0.00 C ATOM 0 H LEU A 6 -7.235 1.710 -1.713 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.342 1.543 -2.245 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.924 0.252 -3.598 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.833 1.703 -3.974 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.435 0.917 -5.842 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.406 3.079 -6.403 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.035 3.274 -5.712 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.599 3.602 -4.713 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.984 1.196 -5.735 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.116 1.622 -4.012 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.567 -0.009 -4.563 1.00 0.00 H new ATOM 101 N ALA A 7 -3.841 3.939 -2.568 1.00 0.00 N ATOM 102 CA ALA A 7 -3.528 5.365 -2.703 1.00 0.00 C ATOM 103 C ALA A 7 -3.433 5.798 -4.167 1.00 0.00 C ATOM 104 O ALA A 7 -2.733 5.173 -4.969 1.00 0.00 O ATOM 105 CB ALA A 7 -2.241 5.704 -1.959 1.00 0.00 C ATOM 0 H ALA A 7 -3.033 3.342 -2.391 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.352 5.921 -2.255 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.025 6.767 -2.071 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.359 5.467 -0.902 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.418 5.121 -2.372 1.00 0.00 H new ATOM 111 N ASP A 8 -4.145 6.874 -4.505 1.00 0.00 N ATOM 112 CA ASP A 8 -4.166 7.409 -5.870 1.00 0.00 C ATOM 113 C ASP A 8 -2.957 8.322 -6.175 1.00 0.00 C ATOM 114 O ASP A 8 -3.066 9.277 -6.946 1.00 0.00 O ATOM 115 CB ASP A 8 -5.484 8.169 -6.096 1.00 0.00 C ATOM 116 CG ASP A 8 -6.710 7.279 -5.988 1.00 0.00 C ATOM 117 OD1 ASP A 8 -6.975 6.763 -4.884 1.00 0.00 O ATOM 118 OD2 ASP A 8 -7.398 7.092 -7.014 1.00 0.00 O ATOM 0 H ASP A 8 -4.721 7.398 -3.846 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.095 6.566 -6.557 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.562 8.975 -5.366 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.465 8.633 -7.082 1.00 0.00 H new ATOM 123 N THR A 9 -1.801 8.010 -5.591 1.00 0.00 N ATOM 124 CA THR A 9 -0.576 8.788 -5.823 1.00 0.00 C ATOM 125 C THR A 9 0.503 7.918 -6.481 1.00 0.00 C ATOM 126 O THR A 9 1.234 8.370 -7.362 1.00 0.00 O ATOM 127 CB THR A 9 -0.072 9.402 -4.509 1.00 0.00 C ATOM 128 OG1 THR A 9 1.177 10.048 -4.693 1.00 0.00 O ATOM 129 CG2 THR A 9 0.099 8.401 -3.393 1.00 0.00 C ATOM 0 H THR A 9 -1.683 7.224 -4.952 1.00 0.00 H new ATOM 0 HA THR A 9 -0.808 9.604 -6.508 1.00 0.00 H new ATOM 0 HB THR A 9 -0.849 10.111 -4.222 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.262 10.784 -4.052 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.458 8.911 -2.499 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.859 7.926 -3.180 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.822 7.642 -3.692 1.00 0.00 H new ATOM 137 N TYR A 10 0.565 6.653 -6.067 1.00 0.00 N ATOM 138 CA TYR A 10 1.514 5.689 -6.625 1.00 0.00 C ATOM 139 C TYR A 10 0.802 4.403 -7.018 1.00 0.00 C ATOM 140 O TYR A 10 0.280 3.690 -6.155 1.00 0.00 O ATOM 141 CB TYR A 10 2.605 5.355 -5.623 1.00 0.00 C ATOM 142 CG TYR A 10 3.364 4.092 -5.964 1.00 0.00 C ATOM 143 CD1 TYR A 10 4.207 4.040 -7.065 1.00 0.00 C ATOM 144 CD2 TYR A 10 3.230 2.950 -5.183 1.00 0.00 C ATOM 145 CE1 TYR A 10 4.905 2.891 -7.371 1.00 0.00 C ATOM 146 CE2 TYR A 10 3.922 1.799 -5.484 1.00 0.00 C ATOM 147 CZ TYR A 10 4.761 1.778 -6.576 1.00 0.00 C ATOM 148 OH TYR A 10 5.457 0.638 -6.874 1.00 0.00 O ATOM 0 H TYR A 10 -0.037 6.269 -5.339 1.00 0.00 H new ATOM 0 HA TYR A 10 1.962 6.147 -7.507 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.306 6.188 -5.568 1.00 0.00 H new ATOM 0 HB3 TYR A 10 2.160 5.247 -4.634 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.318 4.913 -7.692 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.572 2.966 -4.326 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.560 2.865 -8.229 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.808 0.919 -4.869 1.00 0.00 H new ATOM 0 HH TYR A 10 6.301 0.875 -7.312 1.00 0.00 H new ATOM 158 N ARG A 11 0.766 4.106 -8.313 1.00 0.00 N ATOM 159 CA ARG A 11 0.090 2.899 -8.776 1.00 0.00 C ATOM 160 C ARG A 11 0.746 2.298 -10.023 1.00 0.00 C ATOM 161 O ARG A 11 0.465 2.711 -11.150 1.00 0.00 O ATOM 162 CB ARG A 11 -1.383 3.221 -9.040 1.00 0.00 C ATOM 163 CG ARG A 11 -2.126 3.719 -7.800 1.00 0.00 C ATOM 164 CD ARG A 11 -3.560 4.134 -8.131 1.00 0.00 C ATOM 165 NE ARG A 11 -3.621 5.232 -9.113 1.00 0.00 N ATOM 166 CZ ARG A 11 -4.751 5.781 -9.551 1.00 0.00 C ATOM 167 NH1 ARG A 11 -5.915 5.363 -9.100 1.00 0.00 N ATOM 168 NH2 ARG A 11 -4.711 6.751 -10.445 1.00 0.00 N ATOM 0 H ARG A 11 1.188 4.672 -9.049 1.00 0.00 H new ATOM 0 HA ARG A 11 0.173 2.144 -7.994 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.448 3.978 -9.822 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.880 2.328 -9.419 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.139 2.934 -7.044 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.591 4.566 -7.371 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.103 3.273 -8.521 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.066 4.442 -7.216 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.741 5.594 -9.480 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.955 4.613 -8.410 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.777 5.789 -9.441 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.813 7.080 -10.801 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.578 7.171 -10.780 1.00 0.00 H new ATOM 182 N GLY A 12 1.613 1.305 -9.809 1.00 0.00 N ATOM 183 CA GLY A 12 2.288 0.643 -10.920 1.00 0.00 C ATOM 184 C GLY A 12 2.393 -0.860 -10.722 1.00 0.00 C ATOM 185 O GLY A 12 1.845 -1.405 -9.759 1.00 0.00 O ATOM 0 H GLY A 12 1.860 0.947 -8.886 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.747 0.848 -11.844 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.288 1.062 -11.036 1.00 0.00 H new ATOM 189 N VAL A 13 3.103 -1.534 -11.624 1.00 0.00 N ATOM 190 CA VAL A 13 3.278 -2.983 -11.523 1.00 0.00 C ATOM 191 C VAL A 13 4.163 -3.324 -10.328 1.00 0.00 C ATOM 192 O VAL A 13 5.295 -2.850 -10.239 1.00 0.00 O ATOM 193 CB VAL A 13 3.920 -3.584 -12.795 1.00 0.00 C ATOM 194 CG1 VAL A 13 4.005 -5.101 -12.684 1.00 0.00 C ATOM 195 CG2 VAL A 13 3.147 -3.180 -14.041 1.00 0.00 C ATOM 0 H VAL A 13 3.563 -1.106 -12.427 1.00 0.00 H new ATOM 0 HA VAL A 13 2.284 -3.412 -11.400 1.00 0.00 H new ATOM 0 HB VAL A 13 4.931 -3.186 -12.884 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.459 -5.507 -13.588 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.613 -5.369 -11.820 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.003 -5.514 -12.564 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.621 -3.616 -14.920 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.121 -3.540 -13.965 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.145 -2.094 -14.132 1.00 0.00 H new ATOM 205 N CYS A 14 3.658 -4.142 -9.407 1.00 0.00 N ATOM 206 CA CYS A 14 4.451 -4.522 -8.233 1.00 0.00 C ATOM 207 C CYS A 14 5.291 -5.770 -8.494 1.00 0.00 C ATOM 208 O CYS A 14 4.861 -6.691 -9.186 1.00 0.00 O ATOM 209 CB CYS A 14 3.575 -4.746 -7.002 1.00 0.00 C ATOM 210 SG CYS A 14 4.498 -5.463 -5.602 1.00 0.00 S ATOM 0 H CYS A 14 2.723 -4.549 -9.445 1.00 0.00 H new ATOM 0 HA CYS A 14 5.121 -3.685 -8.037 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.137 -3.796 -6.695 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.749 -5.407 -7.264 1.00 0.00 H new ATOM 215 N PHE A 15 6.493 -5.786 -7.920 1.00 0.00 N ATOM 216 CA PHE A 15 7.420 -6.912 -8.066 1.00 0.00 C ATOM 217 C PHE A 15 7.834 -7.472 -6.698 1.00 0.00 C ATOM 218 O PHE A 15 7.921 -8.689 -6.515 1.00 0.00 O ATOM 219 CB PHE A 15 8.667 -6.488 -8.856 1.00 0.00 C ATOM 220 CG PHE A 15 8.379 -6.007 -10.257 1.00 0.00 C ATOM 221 CD1 PHE A 15 7.655 -4.844 -10.476 1.00 0.00 C ATOM 222 CD2 PHE A 15 8.845 -6.715 -11.352 1.00 0.00 C ATOM 223 CE1 PHE A 15 7.400 -4.402 -11.760 1.00 0.00 C ATOM 224 CE2 PHE A 15 8.592 -6.277 -12.639 1.00 0.00 C ATOM 225 CZ PHE A 15 7.867 -5.119 -12.842 1.00 0.00 C ATOM 0 H PHE A 15 6.852 -5.025 -7.344 1.00 0.00 H new ATOM 0 HA PHE A 15 6.901 -7.697 -8.616 1.00 0.00 H new ATOM 0 HB2 PHE A 15 9.177 -5.695 -8.309 1.00 0.00 H new ATOM 0 HB3 PHE A 15 9.355 -7.332 -8.908 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.287 -4.278 -9.633 1.00 0.00 H new ATOM 0 HD2 PHE A 15 9.413 -7.621 -11.199 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.835 -3.495 -11.917 1.00 0.00 H new ATOM 0 HE2 PHE A 15 8.961 -6.839 -13.484 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.666 -4.776 -13.846 1.00 0.00 H new ATOM 235 N THR A 16 8.083 -6.574 -5.740 1.00 0.00 N ATOM 236 CA THR A 16 8.478 -6.965 -4.384 1.00 0.00 C ATOM 237 C THR A 16 7.629 -6.220 -3.350 1.00 0.00 C ATOM 238 O THR A 16 7.130 -5.127 -3.617 1.00 0.00 O ATOM 239 CB THR A 16 9.968 -6.678 -4.146 1.00 0.00 C ATOM 240 OG1 THR A 16 10.228 -5.285 -4.183 1.00 0.00 O ATOM 241 CG2 THR A 16 10.876 -7.341 -5.163 1.00 0.00 C ATOM 0 H THR A 16 8.017 -5.566 -5.880 1.00 0.00 H new ATOM 0 HA THR A 16 8.311 -8.037 -4.276 1.00 0.00 H new ATOM 0 HB THR A 16 10.185 -7.092 -3.161 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.182 -5.126 -4.027 1.00 0.00 H new ATOM 0 HG21 THR A 16 11.914 -7.098 -4.937 1.00 0.00 H new ATOM 0 HG22 THR A 16 10.740 -8.422 -5.123 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.628 -6.981 -6.161 1.00 0.00 H new ATOM 249 N ASN A 17 7.463 -6.826 -2.176 1.00 0.00 N ATOM 250 CA ASN A 17 6.665 -6.241 -1.091 1.00 0.00 C ATOM 251 C ASN A 17 7.184 -4.857 -0.644 1.00 0.00 C ATOM 252 O ASN A 17 6.434 -4.066 -0.070 1.00 0.00 O ATOM 253 CB ASN A 17 6.647 -7.206 0.101 1.00 0.00 C ATOM 254 CG ASN A 17 6.025 -8.551 -0.240 1.00 0.00 C ATOM 255 OD1 ASN A 17 4.869 -8.626 -0.644 1.00 0.00 O ATOM 256 ND2 ASN A 17 6.787 -9.626 -0.074 1.00 0.00 N ATOM 0 H ASN A 17 7.874 -7.731 -1.947 1.00 0.00 H new ATOM 0 HA ASN A 17 5.655 -6.088 -1.472 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.667 -7.361 0.453 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.092 -6.752 0.922 1.00 0.00 H new ATOM 0 HD21 ASN A 17 6.415 -10.552 -0.284 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.744 -9.525 0.264 1.00 0.00 H new ATOM 263 N ALA A 18 8.465 -4.576 -0.900 1.00 0.00 N ATOM 264 CA ALA A 18 9.073 -3.299 -0.512 1.00 0.00 C ATOM 265 C ALA A 18 8.571 -2.109 -1.343 1.00 0.00 C ATOM 266 O ALA A 18 8.760 -0.959 -0.941 1.00 0.00 O ATOM 267 CB ALA A 18 10.592 -3.398 -0.612 1.00 0.00 C ATOM 0 H ALA A 18 9.102 -5.216 -1.375 1.00 0.00 H new ATOM 0 HA ALA A 18 8.772 -3.109 0.518 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.038 -2.447 -0.323 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.950 -4.184 0.053 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.874 -3.634 -1.638 1.00 0.00 H new ATOM 273 N SER A 19 7.947 -2.371 -2.498 1.00 0.00 N ATOM 274 CA SER A 19 7.451 -1.288 -3.363 1.00 0.00 C ATOM 275 C SER A 19 6.293 -0.520 -2.714 1.00 0.00 C ATOM 276 O SER A 19 6.326 0.713 -2.622 1.00 0.00 O ATOM 277 CB SER A 19 7.020 -1.842 -4.727 1.00 0.00 C ATOM 278 OG SER A 19 5.898 -2.696 -4.600 1.00 0.00 O ATOM 0 H SER A 19 7.774 -3.311 -2.854 1.00 0.00 H new ATOM 0 HA SER A 19 8.273 -0.587 -3.506 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.779 -1.017 -5.398 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.848 -2.389 -5.179 1.00 0.00 H new ATOM 0 HG SER A 19 6.191 -3.576 -4.284 1.00 0.00 H new ATOM 284 N CYS A 20 5.269 -1.247 -2.265 1.00 0.00 N ATOM 285 CA CYS A 20 4.104 -0.630 -1.631 1.00 0.00 C ATOM 286 C CYS A 20 4.448 -0.099 -0.250 1.00 0.00 C ATOM 287 O CYS A 20 4.020 0.995 0.121 1.00 0.00 O ATOM 288 CB CYS A 20 2.966 -1.632 -1.524 1.00 0.00 C ATOM 289 SG CYS A 20 2.410 -2.289 -3.132 1.00 0.00 S ATOM 0 H CYS A 20 5.223 -2.264 -2.329 1.00 0.00 H new ATOM 0 HA CYS A 20 3.790 0.206 -2.256 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.283 -2.462 -0.893 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.122 -1.157 -1.025 1.00 0.00 H new ATOM 294 N ASP A 21 5.225 -0.870 0.508 1.00 0.00 N ATOM 295 CA ASP A 21 5.631 -0.447 1.843 1.00 0.00 C ATOM 296 C ASP A 21 6.201 0.969 1.765 1.00 0.00 C ATOM 297 O ASP A 21 5.694 1.901 2.406 1.00 0.00 O ATOM 298 CB ASP A 21 6.683 -1.392 2.416 1.00 0.00 C ATOM 299 CG ASP A 21 7.013 -1.053 3.855 1.00 0.00 C ATOM 300 OD1 ASP A 21 6.106 -1.163 4.710 1.00 0.00 O ATOM 301 OD2 ASP A 21 8.165 -0.650 4.117 1.00 0.00 O ATOM 0 H ASP A 21 5.582 -1.782 0.223 1.00 0.00 H new ATOM 0 HA ASP A 21 4.761 -0.466 2.499 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.321 -2.419 2.357 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.589 -1.338 1.812 1.00 0.00 H new ATOM 306 N ASP A 22 7.237 1.123 0.932 1.00 0.00 N ATOM 307 CA ASP A 22 7.864 2.426 0.711 1.00 0.00 C ATOM 308 C ASP A 22 6.785 3.435 0.335 1.00 0.00 C ATOM 309 O ASP A 22 6.643 4.489 0.960 1.00 0.00 O ATOM 310 CB ASP A 22 8.927 2.328 -0.393 1.00 0.00 C ATOM 311 CG ASP A 22 9.681 3.629 -0.614 1.00 0.00 C ATOM 312 OD1 ASP A 22 9.059 4.600 -1.094 1.00 0.00 O ATOM 313 OD2 ASP A 22 10.883 3.685 -0.285 1.00 0.00 O ATOM 0 H ASP A 22 7.657 0.360 0.401 1.00 0.00 H new ATOM 0 HA ASP A 22 8.362 2.754 1.624 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.638 1.543 -0.136 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.447 2.031 -1.325 1.00 0.00 H new ATOM 318 N HIS A 23 5.992 3.063 -0.660 1.00 0.00 N ATOM 319 CA HIS A 23 4.870 3.880 -1.101 1.00 0.00 C ATOM 320 C HIS A 23 4.086 4.370 0.105 1.00 0.00 C ATOM 321 O HIS A 23 3.908 5.571 0.303 1.00 0.00 O ATOM 322 CB HIS A 23 3.974 3.037 -2.013 1.00 0.00 C ATOM 323 CG HIS A 23 2.617 3.620 -2.263 1.00 0.00 C ATOM 324 ND1 HIS A 23 2.430 4.904 -2.656 1.00 0.00 N ATOM 325 CD2 HIS A 23 1.385 3.074 -2.197 1.00 0.00 C ATOM 326 CE1 HIS A 23 1.137 5.139 -2.815 1.00 0.00 C ATOM 327 NE2 HIS A 23 0.481 4.038 -2.544 1.00 0.00 N ATOM 0 H HIS A 23 6.106 2.193 -1.181 1.00 0.00 H new ATOM 0 HA HIS A 23 5.233 4.748 -1.652 1.00 0.00 H new ATOM 0 HB2 HIS A 23 4.478 2.899 -2.970 1.00 0.00 H new ATOM 0 HB3 HIS A 23 3.855 2.048 -1.570 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.173 5.586 -2.806 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.154 2.056 -1.919 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.698 6.078 -3.117 1.00 0.00 H new ATOM 336 N CYS A 24 3.632 3.423 0.907 1.00 0.00 N ATOM 337 CA CYS A 24 2.872 3.731 2.111 1.00 0.00 C ATOM 338 C CYS A 24 3.640 4.644 3.063 1.00 0.00 C ATOM 339 O CYS A 24 3.095 5.644 3.522 1.00 0.00 O ATOM 340 CB CYS A 24 2.458 2.448 2.828 1.00 0.00 C ATOM 341 SG CYS A 24 1.151 1.523 1.963 1.00 0.00 S ATOM 0 H CYS A 24 3.777 2.426 0.746 1.00 0.00 H new ATOM 0 HA CYS A 24 1.978 4.269 1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.332 1.806 2.942 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.113 2.697 3.831 1.00 0.00 H new ATOM 346 N LYS A 25 4.895 4.312 3.371 1.00 0.00 N ATOM 347 CA LYS A 25 5.687 5.141 4.291 1.00 0.00 C ATOM 348 C LYS A 25 5.926 6.553 3.745 1.00 0.00 C ATOM 349 O LYS A 25 5.937 7.522 4.504 1.00 0.00 O ATOM 350 CB LYS A 25 7.034 4.478 4.627 1.00 0.00 C ATOM 351 CG LYS A 25 7.998 4.328 3.459 1.00 0.00 C ATOM 352 CD LYS A 25 9.292 3.645 3.903 1.00 0.00 C ATOM 353 CE LYS A 25 10.319 3.553 2.783 1.00 0.00 C ATOM 354 NZ LYS A 25 11.553 2.839 3.225 1.00 0.00 N ATOM 0 H LYS A 25 5.380 3.492 3.007 1.00 0.00 H new ATOM 0 HA LYS A 25 5.098 5.229 5.204 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.523 5.063 5.406 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.839 3.490 5.044 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.528 3.745 2.667 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.225 5.309 3.041 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.721 4.196 4.740 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.064 2.643 4.265 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.883 3.032 1.931 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.580 4.556 2.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.230 2.795 2.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.983 3.350 4.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.307 1.874 3.524 1.00 0.00 H new ATOM 368 N ASN A 26 6.150 6.659 2.439 1.00 0.00 N ATOM 369 CA ASN A 26 6.433 7.949 1.808 1.00 0.00 C ATOM 370 C ASN A 26 5.194 8.696 1.296 1.00 0.00 C ATOM 371 O ASN A 26 5.205 9.923 1.236 1.00 0.00 O ATOM 372 CB ASN A 26 7.442 7.724 0.692 1.00 0.00 C ATOM 373 CG ASN A 26 8.810 7.464 1.230 1.00 0.00 C ATOM 374 OD1 ASN A 26 9.413 8.307 1.886 1.00 0.00 O ATOM 375 ND2 ASN A 26 9.295 6.292 0.967 1.00 0.00 N ATOM 0 H ASN A 26 6.142 5.868 1.795 1.00 0.00 H new ATOM 0 HA ASN A 26 6.841 8.605 2.577 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.125 6.880 0.079 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.467 8.598 0.042 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.220 6.034 1.311 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.752 5.627 0.416 1.00 0.00 H new ATOM 382 N LYS A 27 4.141 7.978 0.915 1.00 0.00 N ATOM 383 CA LYS A 27 2.929 8.632 0.403 1.00 0.00 C ATOM 384 C LYS A 27 1.863 8.834 1.481 1.00 0.00 C ATOM 385 O LYS A 27 1.334 9.933 1.640 1.00 0.00 O ATOM 386 CB LYS A 27 2.333 7.822 -0.750 1.00 0.00 C ATOM 387 CG LYS A 27 3.219 7.737 -1.977 1.00 0.00 C ATOM 388 CD LYS A 27 3.489 9.117 -2.573 1.00 0.00 C ATOM 389 CE LYS A 27 4.346 9.044 -3.834 1.00 0.00 C ATOM 390 NZ LYS A 27 5.689 8.431 -3.576 1.00 0.00 N ATOM 0 H LYS A 27 4.096 6.960 0.948 1.00 0.00 H new ATOM 0 HA LYS A 27 3.235 9.618 0.052 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.122 6.812 -0.398 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.379 8.266 -1.035 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.164 7.264 -1.712 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.744 7.103 -2.726 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.541 9.601 -2.808 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.990 9.739 -1.831 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.823 8.461 -4.592 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.479 10.047 -4.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.283 8.526 -4.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.145 8.918 -2.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.572 7.424 -3.346 1.00 0.00 H new ATOM 404 N ALA A 28 1.540 7.770 2.209 1.00 0.00 N ATOM 405 CA ALA A 28 0.522 7.837 3.252 1.00 0.00 C ATOM 406 C ALA A 28 1.042 7.261 4.565 1.00 0.00 C ATOM 407 O ALA A 28 0.837 6.087 4.851 1.00 0.00 O ATOM 408 CB ALA A 28 -0.739 7.115 2.799 1.00 0.00 C ATOM 0 H ALA A 28 1.968 6.851 2.096 1.00 0.00 H new ATOM 0 HA ALA A 28 0.277 8.884 3.429 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.492 7.171 3.585 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.123 7.586 1.894 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.506 6.070 2.593 1.00 0.00 H new ATOM 414 N HIS A 29 1.730 8.121 5.316 1.00 0.00 N ATOM 415 CA HIS A 29 2.353 7.813 6.615 1.00 0.00 C ATOM 416 C HIS A 29 1.518 6.871 7.499 1.00 0.00 C ATOM 417 O HIS A 29 0.979 7.265 8.541 1.00 0.00 O ATOM 418 CB HIS A 29 2.633 9.135 7.349 1.00 0.00 C ATOM 419 CG HIS A 29 3.389 8.995 8.634 1.00 0.00 C ATOM 420 ND1 HIS A 29 2.972 8.204 9.681 1.00 0.00 N ATOM 421 CD2 HIS A 29 4.532 9.583 9.043 1.00 0.00 C ATOM 422 CE1 HIS A 29 3.828 8.311 10.681 1.00 0.00 C ATOM 423 NE2 HIS A 29 4.788 9.144 10.318 1.00 0.00 N ATOM 0 H HIS A 29 1.878 9.089 5.031 1.00 0.00 H new ATOM 0 HA HIS A 29 3.279 7.274 6.414 1.00 0.00 H new ATOM 0 HB2 HIS A 29 3.194 9.791 6.684 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.683 9.627 7.555 1.00 0.00 H new ATOM 0 HD1 HIS A 29 2.132 7.625 9.684 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.135 10.273 8.472 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.756 7.805 11.632 1.00 0.00 H new ATOM 432 N LEU A 30 1.445 5.624 7.084 1.00 0.00 N ATOM 433 CA LEU A 30 0.716 4.592 7.826 1.00 0.00 C ATOM 434 C LEU A 30 1.690 3.586 8.470 1.00 0.00 C ATOM 435 O LEU A 30 2.890 3.852 8.561 1.00 0.00 O ATOM 436 CB LEU A 30 -0.318 3.894 6.923 1.00 0.00 C ATOM 437 CG LEU A 30 -1.691 4.580 6.841 1.00 0.00 C ATOM 438 CD1 LEU A 30 -2.349 4.620 8.210 1.00 0.00 C ATOM 439 CD2 LEU A 30 -1.574 5.985 6.278 1.00 0.00 C ATOM 0 H LEU A 30 1.884 5.288 6.227 1.00 0.00 H new ATOM 0 HA LEU A 30 0.167 5.074 8.635 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.094 3.822 5.916 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.461 2.875 7.283 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.314 3.994 6.165 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.320 5.109 8.133 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.483 3.603 8.579 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.716 5.176 8.902 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.562 6.442 6.233 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.927 6.582 6.921 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.149 5.941 5.275 1.00 0.00 H new ATOM 451 N ILE A 31 1.170 2.454 8.954 1.00 0.00 N ATOM 452 CA ILE A 31 2.003 1.454 9.626 1.00 0.00 C ATOM 453 C ILE A 31 2.714 0.491 8.668 1.00 0.00 C ATOM 454 O ILE A 31 3.904 0.231 8.832 1.00 0.00 O ATOM 455 CB ILE A 31 1.199 0.660 10.665 1.00 0.00 C ATOM 456 CG1 ILE A 31 -0.021 0.008 10.028 1.00 0.00 C ATOM 457 CG2 ILE A 31 0.791 1.560 11.820 1.00 0.00 C ATOM 458 CD1 ILE A 31 -0.845 -0.815 10.994 1.00 0.00 C ATOM 0 H ILE A 31 0.182 2.209 8.893 1.00 0.00 H new ATOM 0 HA ILE A 31 2.782 2.027 10.130 1.00 0.00 H new ATOM 0 HB ILE A 31 1.835 -0.134 11.056 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.652 0.784 9.595 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.306 -0.631 9.208 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.222 0.982 12.548 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.683 1.967 12.297 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.176 2.377 11.444 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.696 -1.248 10.469 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.230 -1.614 11.408 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.203 -0.177 11.802 1.00 0.00 H new ATOM 470 N SER A 32 2.010 -0.059 7.685 1.00 0.00 N ATOM 471 CA SER A 32 2.646 -0.994 6.741 1.00 0.00 C ATOM 472 C SER A 32 1.859 -1.108 5.436 1.00 0.00 C ATOM 473 O SER A 32 0.628 -0.985 5.434 1.00 0.00 O ATOM 474 CB SER A 32 2.814 -2.384 7.374 1.00 0.00 C ATOM 475 OG SER A 32 3.748 -2.368 8.448 1.00 0.00 O ATOM 0 H SER A 32 1.019 0.116 7.516 1.00 0.00 H new ATOM 0 HA SER A 32 3.631 -0.589 6.507 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.849 -2.737 7.737 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.146 -3.091 6.614 1.00 0.00 H new ATOM 0 HG SER A 32 4.185 -1.492 8.489 1.00 0.00 H new ATOM 481 N GLY A 33 2.575 -1.347 4.329 1.00 0.00 N ATOM 482 CA GLY A 33 1.924 -1.473 3.022 1.00 0.00 C ATOM 483 C GLY A 33 2.340 -2.720 2.247 1.00 0.00 C ATOM 484 O GLY A 33 3.521 -3.053 2.184 1.00 0.00 O ATOM 0 H GLY A 33 3.589 -1.455 4.313 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.843 -1.488 3.164 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.155 -0.591 2.425 1.00 0.00 H new ATOM 488 N THR A 34 1.358 -3.404 1.646 1.00 0.00 N ATOM 489 CA THR A 34 1.620 -4.623 0.857 1.00 0.00 C ATOM 490 C THR A 34 1.066 -4.512 -0.573 1.00 0.00 C ATOM 491 O THR A 34 0.277 -3.616 -0.881 1.00 0.00 O ATOM 492 CB THR A 34 1.027 -5.860 1.552 1.00 0.00 C ATOM 493 OG1 THR A 34 1.262 -7.031 0.778 1.00 0.00 O ATOM 494 CG2 THR A 34 -0.465 -5.766 1.801 1.00 0.00 C ATOM 0 H THR A 34 0.374 -3.137 1.689 1.00 0.00 H new ATOM 0 HA THR A 34 2.702 -4.733 0.791 1.00 0.00 H new ATOM 0 HB THR A 34 1.531 -5.911 2.517 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.879 -7.808 1.236 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.810 -6.675 2.294 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.674 -4.906 2.438 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.986 -5.649 0.851 1.00 0.00 H new ATOM 502 N CYS A 35 1.487 -5.433 -1.445 1.00 0.00 N ATOM 503 CA CYS A 35 1.038 -5.447 -2.844 1.00 0.00 C ATOM 504 C CYS A 35 -0.180 -6.345 -3.059 1.00 0.00 C ATOM 505 O CYS A 35 -0.170 -7.518 -2.691 1.00 0.00 O ATOM 506 CB CYS A 35 2.157 -5.935 -3.767 1.00 0.00 C ATOM 507 SG CYS A 35 3.550 -4.781 -3.946 1.00 0.00 S ATOM 0 H CYS A 35 2.139 -6.181 -1.208 1.00 0.00 H new ATOM 0 HA CYS A 35 0.763 -4.420 -3.083 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.535 -6.884 -3.387 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.736 -6.132 -4.753 1.00 0.00 H new ATOM 512 N HIS A 36 -1.201 -5.798 -3.714 1.00 0.00 N ATOM 513 CA HIS A 36 -2.403 -6.557 -4.042 1.00 0.00 C ATOM 514 C HIS A 36 -2.459 -6.794 -5.551 1.00 0.00 C ATOM 515 O HIS A 36 -3.196 -6.119 -6.281 1.00 0.00 O ATOM 516 CB HIS A 36 -3.653 -5.837 -3.537 1.00 0.00 C ATOM 517 CG HIS A 36 -3.814 -5.922 -2.050 1.00 0.00 C ATOM 518 ND1 HIS A 36 -4.143 -7.089 -1.392 1.00 0.00 N ATOM 519 CD2 HIS A 36 -3.650 -4.987 -1.090 1.00 0.00 C ATOM 520 CE1 HIS A 36 -4.175 -6.866 -0.089 1.00 0.00 C ATOM 521 NE2 HIS A 36 -3.877 -5.599 0.122 1.00 0.00 N ATOM 0 H HIS A 36 -1.219 -4.828 -4.029 1.00 0.00 H new ATOM 0 HA HIS A 36 -2.368 -7.525 -3.542 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.607 -4.789 -3.833 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.532 -6.266 -4.018 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.389 -3.950 -1.244 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -4.406 -7.597 0.672 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -3.823 -5.146 1.034 1.00 0.00 H new ATOM 530 N ASN A 37 -1.636 -7.745 -6.005 1.00 0.00 N ATOM 531 CA ASN A 37 -1.530 -8.098 -7.422 1.00 0.00 C ATOM 532 C ASN A 37 -0.744 -7.031 -8.191 1.00 0.00 C ATOM 533 O ASN A 37 0.427 -7.229 -8.519 1.00 0.00 O ATOM 534 CB ASN A 37 -2.923 -8.317 -8.039 1.00 0.00 C ATOM 535 CG ASN A 37 -3.680 -9.453 -7.375 1.00 0.00 C ATOM 536 OD1 ASN A 37 -3.241 -10.597 -7.404 1.00 0.00 O ATOM 537 ND2 ASN A 37 -4.818 -9.143 -6.768 1.00 0.00 N ATOM 0 H ASN A 37 -1.024 -8.291 -5.399 1.00 0.00 H new ATOM 0 HA ASN A 37 -0.982 -9.037 -7.499 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.504 -7.398 -7.953 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -2.817 -8.528 -9.103 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -5.362 -9.869 -6.303 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -5.149 -8.178 -6.767 1.00 0.00 H new ATOM 544 N TRP A 38 -1.389 -5.904 -8.469 1.00 0.00 N ATOM 545 CA TRP A 38 -0.742 -4.811 -9.199 1.00 0.00 C ATOM 546 C TRP A 38 -1.041 -3.445 -8.566 1.00 0.00 C ATOM 547 O TRP A 38 -0.757 -2.409 -9.165 1.00 0.00 O ATOM 548 CB TRP A 38 -1.211 -4.789 -10.656 1.00 0.00 C ATOM 549 CG TRP A 38 -1.042 -6.074 -11.388 1.00 0.00 C ATOM 550 CD1 TRP A 38 -1.607 -7.257 -11.071 1.00 0.00 C ATOM 551 CD2 TRP A 38 -0.262 -6.295 -12.556 1.00 0.00 C ATOM 552 NE1 TRP A 38 -1.233 -8.222 -11.974 1.00 0.00 N ATOM 553 CE2 TRP A 38 -0.397 -7.652 -12.897 1.00 0.00 C ATOM 554 CE3 TRP A 38 0.543 -5.476 -13.340 1.00 0.00 C ATOM 555 CZ2 TRP A 38 0.237 -8.205 -14.003 1.00 0.00 C ATOM 556 CZ3 TRP A 38 1.176 -6.020 -14.439 1.00 0.00 C ATOM 557 CH2 TRP A 38 1.023 -7.376 -14.761 1.00 0.00 C ATOM 0 H TRP A 38 -2.356 -5.720 -8.203 1.00 0.00 H new ATOM 0 HA TRP A 38 0.332 -4.991 -9.152 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -2.264 -4.510 -10.679 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.663 -4.010 -11.187 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -2.261 -7.422 -10.227 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -1.528 -9.198 -11.960 1.00 0.00 H new ATOM 0 HE3 TRP A 38 0.671 -4.432 -13.093 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 0.115 -9.248 -14.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 1.798 -5.392 -15.060 1.00 0.00 H new ATOM 0 HH2 TRP A 38 1.535 -7.776 -15.624 1.00 0.00 H new ATOM 568 N LYS A 39 -1.630 -3.433 -7.371 1.00 0.00 N ATOM 569 CA LYS A 39 -1.969 -2.179 -6.706 1.00 0.00 C ATOM 570 C LYS A 39 -1.349 -2.112 -5.307 1.00 0.00 C ATOM 571 O LYS A 39 -1.147 -3.142 -4.657 1.00 0.00 O ATOM 572 CB LYS A 39 -3.496 -2.034 -6.621 1.00 0.00 C ATOM 573 CG LYS A 39 -4.188 -1.995 -7.973 1.00 0.00 C ATOM 574 CD LYS A 39 -5.699 -1.888 -7.816 1.00 0.00 C ATOM 575 CE LYS A 39 -6.420 -1.910 -9.157 1.00 0.00 C ATOM 576 NZ LYS A 39 -6.202 -3.197 -9.888 1.00 0.00 N ATOM 0 H LYS A 39 -1.880 -4.272 -6.848 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.561 -1.355 -7.292 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.898 -2.865 -6.042 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.734 -1.121 -6.076 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.819 -1.147 -8.549 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.941 -2.895 -8.537 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -6.058 -2.712 -7.199 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.943 -0.966 -7.289 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.488 -1.760 -8.997 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.070 -1.080 -9.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.862 -3.257 -10.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.225 -3.234 -10.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.368 -3.995 -9.242 1.00 0.00 H new ATOM 590 N CYS A 40 -1.045 -0.898 -4.841 1.00 0.00 N ATOM 591 CA CYS A 40 -0.450 -0.722 -3.520 1.00 0.00 C ATOM 592 C CYS A 40 -1.442 -0.164 -2.505 1.00 0.00 C ATOM 593 O CYS A 40 -1.869 0.993 -2.589 1.00 0.00 O ATOM 594 CB CYS A 40 0.769 0.183 -3.599 1.00 0.00 C ATOM 595 SG CYS A 40 2.222 -0.640 -4.302 1.00 0.00 S ATOM 0 H CYS A 40 -1.200 -0.031 -5.356 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.148 -1.712 -3.177 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.526 1.057 -4.203 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.011 0.544 -2.599 1.00 0.00 H new ATOM 600 N PHE A 41 -1.776 -1.005 -1.524 1.00 0.00 N ATOM 601 CA PHE A 41 -2.692 -0.631 -0.452 1.00 0.00 C ATOM 602 C PHE A 41 -1.919 -0.483 0.847 1.00 0.00 C ATOM 603 O PHE A 41 -0.884 -1.127 1.037 1.00 0.00 O ATOM 604 CB PHE A 41 -3.788 -1.691 -0.247 1.00 0.00 C ATOM 605 CG PHE A 41 -4.724 -1.896 -1.407 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.242 -2.153 -2.677 1.00 0.00 C ATOM 607 CD2 PHE A 41 -6.099 -1.862 -1.211 1.00 0.00 C ATOM 608 CE1 PHE A 41 -5.108 -2.375 -3.731 1.00 0.00 C ATOM 609 CE2 PHE A 41 -6.969 -2.078 -2.262 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.472 -2.337 -3.524 1.00 0.00 C ATOM 0 H PHE A 41 -1.420 -1.958 -1.453 1.00 0.00 H new ATOM 0 HA PHE A 41 -3.163 0.311 -0.734 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.309 -2.643 -0.018 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.377 -1.413 0.627 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.176 -2.181 -2.848 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.492 -1.664 -0.225 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.717 -2.578 -4.717 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.036 -2.044 -2.097 1.00 0.00 H new ATOM 0 HZ PHE A 41 -7.149 -2.509 -4.347 1.00 0.00 H new ATOM 620 N CYS A 42 -2.427 0.351 1.738 1.00 0.00 N ATOM 621 CA CYS A 42 -1.798 0.567 3.021 1.00 0.00 C ATOM 622 C CYS A 42 -2.685 0.007 4.132 1.00 0.00 C ATOM 623 O CYS A 42 -3.862 -0.286 3.903 1.00 0.00 O ATOM 624 CB CYS A 42 -1.555 2.059 3.228 1.00 0.00 C ATOM 625 SG CYS A 42 -0.431 2.797 1.999 1.00 0.00 S ATOM 0 H CYS A 42 -3.280 0.891 1.591 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.839 0.050 3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.511 2.582 3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.142 2.216 4.225 1.00 0.00 H new ATOM 630 N THR A 43 -2.124 -0.144 5.326 1.00 0.00 N ATOM 631 CA THR A 43 -2.868 -0.673 6.461 1.00 0.00 C ATOM 632 C THR A 43 -3.176 0.426 7.467 1.00 0.00 C ATOM 633 O THR A 43 -2.321 1.258 7.784 1.00 0.00 O ATOM 634 CB THR A 43 -2.069 -1.783 7.142 1.00 0.00 C ATOM 635 OG1 THR A 43 -0.760 -1.341 7.442 1.00 0.00 O ATOM 636 CG2 THR A 43 -1.947 -3.050 6.324 1.00 0.00 C ATOM 0 H THR A 43 -1.154 0.093 5.533 1.00 0.00 H new ATOM 0 HA THR A 43 -3.809 -1.079 6.090 1.00 0.00 H new ATOM 0 HB THR A 43 -2.633 -2.018 8.045 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.155 -1.591 6.713 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.366 -3.787 6.879 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.941 -3.449 6.122 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.446 -2.828 5.382 1.00 0.00 H new ATOM 644 N GLN A 44 -4.411 0.430 7.956 1.00 0.00 N ATOM 645 CA GLN A 44 -4.856 1.427 8.921 1.00 0.00 C ATOM 646 C GLN A 44 -5.832 0.810 9.929 1.00 0.00 C ATOM 647 O GLN A 44 -6.609 -0.093 9.589 1.00 0.00 O ATOM 648 CB GLN A 44 -5.513 2.599 8.183 1.00 0.00 C ATOM 649 CG GLN A 44 -5.957 3.740 9.092 1.00 0.00 C ATOM 650 CD GLN A 44 -6.553 4.906 8.322 1.00 0.00 C ATOM 651 OE1 GLN A 44 -7.565 4.761 7.640 1.00 0.00 O ATOM 652 NE2 GLN A 44 -5.921 6.070 8.419 1.00 0.00 N ATOM 0 H GLN A 44 -5.125 -0.251 7.698 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.991 1.794 9.474 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.811 2.989 7.446 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.379 2.229 7.634 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.693 3.366 9.804 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.103 4.091 9.671 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.084 6.149 8.996 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.273 6.885 7.917 1.00 0.00 H new ATOM 661 N ASN A 45 -5.781 1.302 11.166 1.00 0.00 N ATOM 662 CA ASN A 45 -6.645 0.816 12.241 1.00 0.00 C ATOM 663 C ASN A 45 -8.113 1.179 11.980 1.00 0.00 C ATOM 664 O ASN A 45 -8.413 2.285 11.525 1.00 0.00 O ATOM 665 CB ASN A 45 -6.180 1.412 13.575 1.00 0.00 C ATOM 666 CG ASN A 45 -4.735 1.063 13.889 1.00 0.00 C ATOM 667 OD1 ASN A 45 -4.385 -0.107 14.004 1.00 0.00 O ATOM 668 ND2 ASN A 45 -3.887 2.074 14.031 1.00 0.00 N ATOM 0 H ASN A 45 -5.143 2.045 11.450 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.574 -0.271 12.281 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -6.292 2.496 13.545 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.822 1.048 14.377 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.906 1.891 14.243 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -4.216 3.034 13.928 1.00 0.00 H new ATOM 675 N CYS A 46 -9.028 0.244 12.264 1.00 0.00 N ATOM 676 CA CYS A 46 -10.463 0.481 12.048 1.00 0.00 C ATOM 677 C CYS A 46 -11.336 -0.586 12.734 1.00 0.00 C ATOM 678 O CYS A 46 -12.573 -0.414 12.741 1.00 0.00 O ATOM 679 CB CYS A 46 -10.764 0.510 10.547 1.00 0.00 C ATOM 680 SG CYS A 46 -10.507 -1.084 9.706 1.00 0.00 S ATOM 681 OXT CYS A 46 -10.781 -1.580 13.260 1.00 0.00 O ATOM 0 H CYS A 46 -8.804 -0.677 12.641 1.00 0.00 H new ATOM 0 HA CYS A 46 -10.708 1.444 12.495 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -11.798 0.823 10.401 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -10.133 1.263 10.075 1.00 0.00 H new