USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 304 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 9 SER OG : rot 108:sc= 0.289 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0841 USER MOD Single : A 20 TYR OH : rot 180:sc= -1.14 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0138 X(o=-0.014,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 70:sc= -0.527 USER MOD Single : A 31 TYR OH : rot -130:sc= -0.654 USER MOD Single : A 33 ASN : amide:sc= -1.24 K(o=-1.2,f=-6.6!) USER MOD Single : A 34 LYS NZ :NH3+ -131:sc= -0.0582 (180deg=-0.965) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc=-0.00815 X(o=-0.0081,f=0) USER MOD Single : A 44 SER OG : rot -34:sc= 0.327 USER MOD Single : A 45 ASN : amide:sc= -0.0187 X(o=-0.019,f=-0.0096) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 105:sc= -3.52! USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS :FLIP+bothHN:sc= -6.42! C(o=-8.2!,f=-6.4!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -5.776 4.406 -1.403 1.00 0.00 N ATOM 66 CA VAL A 6 -5.268 4.445 -0.042 1.00 0.00 C ATOM 67 C VAL A 6 -4.812 5.868 0.288 1.00 0.00 C ATOM 68 O VAL A 6 -3.965 6.428 -0.405 1.00 0.00 O ATOM 69 CB VAL A 6 -4.159 3.406 0.132 1.00 0.00 C ATOM 70 CG1 VAL A 6 -4.701 1.988 -0.058 1.00 0.00 C ATOM 71 CG2 VAL A 6 -2.996 3.681 -0.823 1.00 0.00 C ATOM 0 HA VAL A 6 -6.054 4.184 0.667 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.782 3.486 1.151 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.892 1.269 0.071 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.480 1.794 0.680 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.118 1.889 -1.060 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.221 2.928 -0.679 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -3.353 3.642 -1.852 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.584 4.669 -0.619 1.00 0.00 H new ATOM 81 N ASP A 7 -5.396 6.412 1.347 1.00 0.00 N ATOM 82 CA ASP A 7 -5.060 7.758 1.776 1.00 0.00 C ATOM 83 C ASP A 7 -3.811 7.710 2.659 1.00 0.00 C ATOM 84 O ASP A 7 -3.834 7.128 3.742 1.00 0.00 O ATOM 85 CB ASP A 7 -6.195 8.373 2.596 1.00 0.00 C ATOM 86 CG ASP A 7 -5.792 9.563 3.469 1.00 0.00 C ATOM 87 OD1 ASP A 7 -5.359 9.395 4.619 1.00 0.00 O ATOM 88 OD2 ASP A 7 -5.938 10.720 2.915 1.00 0.00 O ATOM 0 H ASP A 7 -6.099 5.944 1.919 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.889 8.363 0.886 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.983 8.692 1.914 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.621 7.600 3.236 1.00 0.00 H new ATOM 93 N CYS A 8 -2.751 8.331 2.163 1.00 0.00 N ATOM 94 CA CYS A 8 -1.495 8.367 2.892 1.00 0.00 C ATOM 95 C CYS A 8 -1.383 9.724 3.590 1.00 0.00 C ATOM 96 O CYS A 8 -0.281 10.222 3.813 1.00 0.00 O ATOM 97 CB CYS A 8 -0.300 8.096 1.976 1.00 0.00 C ATOM 98 SG CYS A 8 1.170 7.401 2.817 1.00 0.00 S ATOM 0 H CYS A 8 -2.736 8.814 1.264 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.483 7.573 3.639 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.611 7.407 1.190 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.015 9.028 1.488 1.00 0.00 H new ATOM 102 N SER A 9 -2.539 10.284 3.913 1.00 0.00 N ATOM 103 CA SER A 9 -2.585 11.574 4.581 1.00 0.00 C ATOM 104 C SER A 9 -2.681 11.377 6.095 1.00 0.00 C ATOM 105 O SER A 9 -2.292 12.253 6.865 1.00 0.00 O ATOM 106 CB SER A 9 -3.761 12.413 4.078 1.00 0.00 C ATOM 107 OG SER A 9 -3.731 12.583 2.664 1.00 0.00 O ATOM 0 H SER A 9 -3.451 9.868 3.725 1.00 0.00 H new ATOM 0 HA SER A 9 -1.666 12.112 4.350 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.697 11.934 4.365 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.742 13.390 4.561 1.00 0.00 H new ATOM 0 HG SER A 9 -4.444 12.050 2.255 1.00 0.00 H new ATOM 112 N GLU A 10 -3.203 10.221 6.477 1.00 0.00 N ATOM 113 CA GLU A 10 -3.357 9.898 7.885 1.00 0.00 C ATOM 114 C GLU A 10 -2.800 8.502 8.173 1.00 0.00 C ATOM 115 O GLU A 10 -3.531 7.617 8.616 1.00 0.00 O ATOM 116 CB GLU A 10 -4.821 10.004 8.316 1.00 0.00 C ATOM 117 CG GLU A 10 -5.381 11.395 8.016 1.00 0.00 C ATOM 118 CD GLU A 10 -5.248 12.313 9.233 1.00 0.00 C ATOM 119 OE1 GLU A 10 -4.125 12.640 9.643 1.00 0.00 O ATOM 120 OE2 GLU A 10 -6.366 12.691 9.756 1.00 0.00 O ATOM 0 H GLU A 10 -3.525 9.496 5.836 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.788 10.623 8.468 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.412 9.250 7.796 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.906 9.796 9.383 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.851 11.829 7.168 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.430 11.315 7.729 1.00 0.00 H new ATOM 126 N TYR A 11 -1.510 8.348 7.910 1.00 0.00 N ATOM 127 CA TYR A 11 -0.848 7.075 8.135 1.00 0.00 C ATOM 128 C TYR A 11 0.673 7.229 8.064 1.00 0.00 C ATOM 129 O TYR A 11 1.273 7.020 7.011 1.00 0.00 O ATOM 130 CB TYR A 11 -1.308 6.154 7.004 1.00 0.00 C ATOM 131 CG TYR A 11 -2.270 5.051 7.452 1.00 0.00 C ATOM 132 CD1 TYR A 11 -1.774 3.859 7.940 1.00 0.00 C ATOM 133 CD2 TYR A 11 -3.634 5.249 7.369 1.00 0.00 C ATOM 134 CE1 TYR A 11 -2.680 2.821 8.361 1.00 0.00 C ATOM 135 CE2 TYR A 11 -4.538 4.212 7.792 1.00 0.00 C ATOM 136 CZ TYR A 11 -4.016 3.048 8.266 1.00 0.00 C ATOM 137 OH TYR A 11 -4.871 2.068 8.664 1.00 0.00 O ATOM 0 H TYR A 11 -0.906 9.084 7.543 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.097 6.682 9.121 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.793 6.755 6.235 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.433 5.694 6.545 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.707 3.704 8.006 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.022 6.182 6.987 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.305 1.883 8.744 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.607 4.354 7.735 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.795 2.370 8.540 1.00 0.00 H new ATOM 146 N PRO A 12 1.268 7.601 9.229 1.00 0.00 N ATOM 147 CA PRO A 12 2.707 7.785 9.309 1.00 0.00 C ATOM 148 C PRO A 12 3.431 6.437 9.330 1.00 0.00 C ATOM 149 O PRO A 12 2.839 5.415 9.671 1.00 0.00 O ATOM 150 CB PRO A 12 2.930 8.599 10.573 1.00 0.00 C ATOM 151 CG PRO A 12 1.663 8.444 11.398 1.00 0.00 C ATOM 152 CD PRO A 12 0.589 7.856 10.497 1.00 0.00 C ATOM 0 HA PRO A 12 3.114 8.303 8.441 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.800 8.238 11.122 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.115 9.646 10.335 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.842 7.793 12.254 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.344 9.409 11.793 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.178 6.938 10.918 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.243 8.548 10.369 1.00 0.00 H new ATOM 157 N LYS A 13 4.703 6.480 8.961 1.00 0.00 N ATOM 158 CA LYS A 13 5.515 5.275 8.932 1.00 0.00 C ATOM 159 C LYS A 13 5.619 4.702 10.346 1.00 0.00 C ATOM 160 O LYS A 13 5.957 3.533 10.523 1.00 0.00 O ATOM 161 CB LYS A 13 6.871 5.558 8.281 1.00 0.00 C ATOM 162 CG LYS A 13 7.447 4.292 7.644 1.00 0.00 C ATOM 163 CD LYS A 13 8.608 3.741 8.474 1.00 0.00 C ATOM 164 CE LYS A 13 8.261 2.370 9.059 1.00 0.00 C ATOM 165 NZ LYS A 13 9.456 1.497 9.082 1.00 0.00 N ATOM 0 H LYS A 13 5.191 7.330 8.680 1.00 0.00 H new ATOM 0 HA LYS A 13 5.043 4.512 8.312 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.760 6.333 7.523 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.565 5.941 9.029 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.666 3.536 7.558 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.790 4.513 6.633 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.499 3.660 7.851 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.845 4.435 9.280 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.870 2.488 10.070 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.474 1.904 8.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.202 0.571 9.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.812 1.370 8.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 10.195 1.936 9.667 1.00 0.00 H new ATOM 175 N ASP A 14 5.322 5.553 11.318 1.00 0.00 N ATOM 176 CA ASP A 14 5.379 5.145 12.712 1.00 0.00 C ATOM 177 C ASP A 14 4.010 4.613 13.139 1.00 0.00 C ATOM 178 O ASP A 14 3.747 4.449 14.330 1.00 0.00 O ATOM 179 CB ASP A 14 5.730 6.328 13.618 1.00 0.00 C ATOM 180 CG ASP A 14 6.928 6.102 14.540 1.00 0.00 C ATOM 181 OD1 ASP A 14 6.784 5.593 15.662 1.00 0.00 O ATOM 182 OD2 ASP A 14 8.065 6.480 14.060 1.00 0.00 O ATOM 0 H ASP A 14 5.041 6.522 11.168 1.00 0.00 H new ATOM 0 HA ASP A 14 6.146 4.377 12.808 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.931 7.198 12.993 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.860 6.569 14.229 1.00 0.00 H new ATOM 187 N ALA A 15 3.173 4.358 12.144 1.00 0.00 N ATOM 188 CA ALA A 15 1.838 3.846 12.401 1.00 0.00 C ATOM 189 C ALA A 15 1.630 2.553 11.611 1.00 0.00 C ATOM 190 O ALA A 15 0.870 2.527 10.643 1.00 0.00 O ATOM 191 CB ALA A 15 0.804 4.918 12.048 1.00 0.00 C ATOM 0 H ALA A 15 3.394 4.497 11.158 1.00 0.00 H new ATOM 0 HA ALA A 15 1.715 3.609 13.458 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.198 4.534 12.241 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.977 5.805 12.658 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.896 5.179 10.994 1.00 0.00 H new ATOM 197 N CYS A 16 2.318 1.511 12.052 1.00 0.00 N ATOM 198 CA CYS A 16 2.219 0.217 11.398 1.00 0.00 C ATOM 199 C CYS A 16 3.225 -0.732 12.053 1.00 0.00 C ATOM 200 O CYS A 16 4.432 -0.582 11.873 1.00 0.00 O ATOM 201 CB CYS A 16 2.438 0.327 9.887 1.00 0.00 C ATOM 202 SG CYS A 16 3.447 1.762 9.363 1.00 0.00 S ATOM 0 H CYS A 16 2.947 1.536 12.855 1.00 0.00 H new ATOM 0 HA CYS A 16 1.212 -0.180 11.524 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.919 -0.586 9.536 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.467 0.384 9.396 1.00 0.00 H new ATOM 206 N THR A 17 2.690 -1.687 12.799 1.00 0.00 N ATOM 207 CA THR A 17 3.526 -2.659 13.482 1.00 0.00 C ATOM 208 C THR A 17 2.985 -4.074 13.266 1.00 0.00 C ATOM 209 O THR A 17 2.776 -4.495 12.129 1.00 0.00 O ATOM 210 CB THR A 17 3.609 -2.259 14.956 1.00 0.00 C ATOM 211 OG1 THR A 17 3.921 -0.870 14.923 1.00 0.00 O ATOM 212 CG2 THR A 17 4.805 -2.894 15.669 1.00 0.00 C ATOM 0 H THR A 17 1.688 -1.808 12.945 1.00 0.00 H new ATOM 0 HA THR A 17 4.537 -2.666 13.075 1.00 0.00 H new ATOM 0 HB THR A 17 2.689 -2.550 15.463 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.992 -0.529 15.839 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.817 -2.577 16.712 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.723 -3.980 15.620 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.728 -2.578 15.183 1.00 0.00 H new ATOM 220 N LEU A 18 2.772 -4.768 14.374 1.00 0.00 N ATOM 221 CA LEU A 18 2.259 -6.126 14.319 1.00 0.00 C ATOM 222 C LEU A 18 1.195 -6.222 13.224 1.00 0.00 C ATOM 223 O LEU A 18 1.075 -7.249 12.559 1.00 0.00 O ATOM 224 CB LEU A 18 1.763 -6.567 15.698 1.00 0.00 C ATOM 225 CG LEU A 18 2.570 -7.675 16.379 1.00 0.00 C ATOM 226 CD1 LEU A 18 3.876 -7.125 16.957 1.00 0.00 C ATOM 227 CD2 LEU A 18 1.731 -8.393 17.437 1.00 0.00 C ATOM 0 H LEU A 18 2.945 -4.415 15.315 1.00 0.00 H new ATOM 0 HA LEU A 18 3.054 -6.823 14.053 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.753 -5.697 16.354 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.731 -6.904 15.600 1.00 0.00 H new ATOM 0 HG LEU A 18 2.838 -8.415 15.626 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.431 -7.932 17.435 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.477 -6.697 16.155 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.652 -6.353 17.693 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.328 -9.175 17.905 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.411 -7.678 18.195 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.855 -8.838 16.966 1.00 0.00 H new ATOM 238 N GLU A 19 0.451 -5.135 13.070 1.00 0.00 N ATOM 239 CA GLU A 19 -0.598 -5.084 12.067 1.00 0.00 C ATOM 240 C GLU A 19 0.006 -5.154 10.663 1.00 0.00 C ATOM 241 O GLU A 19 0.679 -4.222 10.225 1.00 0.00 O ATOM 242 CB GLU A 19 -1.455 -3.827 12.233 1.00 0.00 C ATOM 243 CG GLU A 19 -0.581 -2.573 12.298 1.00 0.00 C ATOM 244 CD GLU A 19 -0.475 -2.051 13.732 1.00 0.00 C ATOM 245 OE1 GLU A 19 -0.186 -2.827 14.655 1.00 0.00 O ATOM 246 OE2 GLU A 19 -0.706 -0.790 13.872 1.00 0.00 O ATOM 0 H GLU A 19 0.555 -4.284 13.623 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.248 -5.948 12.205 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.153 -3.746 11.400 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.052 -3.906 13.142 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.414 -2.799 11.915 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.001 -1.799 11.656 1.00 0.00 H new ATOM 252 N TYR A 20 -0.255 -6.268 9.995 1.00 0.00 N ATOM 253 CA TYR A 20 0.254 -6.472 8.649 1.00 0.00 C ATOM 254 C TYR A 20 -0.892 -6.610 7.645 1.00 0.00 C ATOM 255 O TYR A 20 -1.718 -7.514 7.760 1.00 0.00 O ATOM 256 CB TYR A 20 1.041 -7.783 8.691 1.00 0.00 C ATOM 257 CG TYR A 20 0.887 -8.641 7.434 1.00 0.00 C ATOM 258 CD1 TYR A 20 1.366 -8.184 6.223 1.00 0.00 C ATOM 259 CD2 TYR A 20 0.268 -9.872 7.510 1.00 0.00 C ATOM 260 CE1 TYR A 20 1.222 -8.992 5.040 1.00 0.00 C ATOM 261 CE2 TYR A 20 0.123 -10.680 6.327 1.00 0.00 C ATOM 262 CZ TYR A 20 0.607 -10.200 5.150 1.00 0.00 C ATOM 263 OH TYR A 20 0.470 -10.963 4.032 1.00 0.00 O ATOM 0 H TYR A 20 -0.813 -7.040 10.361 1.00 0.00 H new ATOM 0 HA TYR A 20 0.867 -5.626 8.337 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.097 -7.556 8.837 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.717 -8.362 9.556 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.849 -7.220 6.163 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.108 -10.230 8.457 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.594 -8.647 4.087 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.359 -11.645 6.373 1.00 0.00 H new ATOM 0 HH TYR A 20 0.013 -11.799 4.261 1.00 0.00 H new ATOM 272 N ARG A 21 -0.904 -5.700 6.682 1.00 0.00 N ATOM 273 CA ARG A 21 -1.935 -5.709 5.658 1.00 0.00 C ATOM 274 C ARG A 21 -1.299 -5.726 4.266 1.00 0.00 C ATOM 275 O ARG A 21 -0.698 -4.741 3.841 1.00 0.00 O ATOM 276 CB ARG A 21 -2.844 -4.484 5.780 1.00 0.00 C ATOM 277 CG ARG A 21 -3.570 -4.473 7.127 1.00 0.00 C ATOM 278 CD ARG A 21 -3.969 -3.050 7.522 1.00 0.00 C ATOM 279 NE ARG A 21 -5.433 -2.878 7.388 1.00 0.00 N ATOM 280 CZ ARG A 21 -6.040 -1.693 7.239 1.00 0.00 C ATOM 281 NH1 ARG A 21 -5.314 -0.568 7.207 1.00 0.00 N ATOM 282 NH2 ARG A 21 -7.374 -1.633 7.124 1.00 0.00 N ATOM 0 H ARG A 21 -0.217 -4.952 6.589 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.535 -6.608 5.799 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.252 -3.575 5.674 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.573 -4.485 4.970 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.459 -5.101 7.070 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.926 -4.901 7.895 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.664 -2.850 8.549 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.451 -2.329 6.889 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.016 -3.714 7.411 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.299 -0.613 7.296 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.776 0.334 7.094 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.927 -2.490 7.150 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.836 -0.731 7.011 1.00 0.00 H new ATOM 293 N PRO A 22 -1.459 -6.888 3.576 1.00 0.00 N ATOM 294 CA PRO A 22 -0.907 -7.047 2.241 1.00 0.00 C ATOM 295 C PRO A 22 -1.738 -6.281 1.210 1.00 0.00 C ATOM 296 O PRO A 22 -2.953 -6.156 1.354 1.00 0.00 O ATOM 297 CB PRO A 22 -0.895 -8.547 1.996 1.00 0.00 C ATOM 298 CG PRO A 22 -1.863 -9.142 3.007 1.00 0.00 C ATOM 299 CD PRO A 22 -2.165 -8.076 4.048 1.00 0.00 C ATOM 0 HA PRO A 22 0.097 -6.633 2.149 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.203 -8.779 0.977 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.107 -8.956 2.127 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.780 -9.464 2.513 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.428 -10.023 3.478 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.237 -7.894 4.129 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.817 -8.377 5.036 1.00 0.00 H new ATOM 304 N LEU A 23 -1.050 -5.786 0.192 1.00 0.00 N ATOM 305 CA LEU A 23 -1.708 -5.034 -0.863 1.00 0.00 C ATOM 306 C LEU A 23 -1.097 -5.415 -2.213 1.00 0.00 C ATOM 307 O LEU A 23 -0.048 -6.055 -2.264 1.00 0.00 O ATOM 308 CB LEU A 23 -1.656 -3.534 -0.565 1.00 0.00 C ATOM 309 CG LEU A 23 -1.960 -3.126 0.878 1.00 0.00 C ATOM 310 CD1 LEU A 23 -0.672 -2.821 1.644 1.00 0.00 C ATOM 311 CD2 LEU A 23 -2.943 -1.954 0.920 1.00 0.00 C ATOM 0 H LEU A 23 -0.042 -5.891 0.075 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.767 -5.289 -0.909 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.663 -3.166 -0.824 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.364 -3.029 -1.221 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.440 -3.968 1.378 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.916 -2.534 2.667 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.038 -3.708 1.658 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.142 -2.004 1.154 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.143 -1.683 1.957 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.513 -1.099 0.398 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.875 -2.243 0.435 1.00 0.00 H new ATOM 322 N CYS A 24 -1.779 -5.005 -3.272 1.00 0.00 N ATOM 323 CA CYS A 24 -1.316 -5.295 -4.619 1.00 0.00 C ATOM 324 C CYS A 24 -1.148 -3.970 -5.364 1.00 0.00 C ATOM 325 O CYS A 24 -1.945 -3.049 -5.189 1.00 0.00 O ATOM 326 CB CYS A 24 -2.265 -6.246 -5.350 1.00 0.00 C ATOM 327 SG CYS A 24 -1.711 -6.749 -7.020 1.00 0.00 S ATOM 0 H CYS A 24 -2.649 -4.474 -3.225 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.356 -5.809 -4.575 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.399 -7.141 -4.742 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.241 -5.769 -5.435 1.00 0.00 H new ATOM 331 N GLY A 25 -0.107 -3.916 -6.182 1.00 0.00 N ATOM 332 CA GLY A 25 0.175 -2.719 -6.956 1.00 0.00 C ATOM 333 C GLY A 25 -0.148 -2.933 -8.436 1.00 0.00 C ATOM 334 O GLY A 25 -0.188 -4.069 -8.908 1.00 0.00 O ATOM 0 H GLY A 25 0.551 -4.682 -6.326 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.411 -1.885 -6.569 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.225 -2.449 -6.845 1.00 0.00 H new ATOM 338 N SER A 26 -0.371 -1.825 -9.127 1.00 0.00 N ATOM 339 CA SER A 26 -0.690 -1.877 -10.543 1.00 0.00 C ATOM 340 C SER A 26 0.436 -2.575 -11.307 1.00 0.00 C ATOM 341 O SER A 26 0.196 -3.204 -12.337 1.00 0.00 O ATOM 342 CB SER A 26 -0.924 -0.475 -11.107 1.00 0.00 C ATOM 343 OG SER A 26 -0.659 -0.411 -12.505 1.00 0.00 O ATOM 0 H SER A 26 -0.337 -0.885 -8.732 1.00 0.00 H new ATOM 0 HA SER A 26 -1.611 -2.446 -10.665 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.955 -0.176 -10.920 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.286 0.237 -10.584 1.00 0.00 H new ATOM 0 HG SER A 26 -0.822 0.500 -12.827 1.00 0.00 H new ATOM 348 N ASP A 27 1.642 -2.442 -10.774 1.00 0.00 N ATOM 349 CA ASP A 27 2.806 -3.053 -11.393 1.00 0.00 C ATOM 350 C ASP A 27 2.951 -4.490 -10.889 1.00 0.00 C ATOM 351 O ASP A 27 3.986 -5.122 -11.097 1.00 0.00 O ATOM 352 CB ASP A 27 4.084 -2.293 -11.032 1.00 0.00 C ATOM 353 CG ASP A 27 4.047 -0.792 -11.323 1.00 0.00 C ATOM 354 OD1 ASP A 27 2.980 -0.160 -11.289 1.00 0.00 O ATOM 355 OD2 ASP A 27 5.191 -0.261 -11.598 1.00 0.00 O ATOM 0 H ASP A 27 1.838 -1.920 -9.920 1.00 0.00 H new ATOM 0 HA ASP A 27 2.665 -3.029 -12.474 1.00 0.00 H new ATOM 0 HB2 ASP A 27 4.287 -2.437 -9.971 1.00 0.00 H new ATOM 0 HB3 ASP A 27 4.918 -2.734 -11.579 1.00 0.00 H new ATOM 360 N ASN A 28 1.901 -4.963 -10.235 1.00 0.00 N ATOM 361 CA ASN A 28 1.899 -6.314 -9.698 1.00 0.00 C ATOM 362 C ASN A 28 2.818 -6.374 -8.477 1.00 0.00 C ATOM 363 O ASN A 28 3.484 -7.382 -8.245 1.00 0.00 O ATOM 364 CB ASN A 28 2.420 -7.317 -10.730 1.00 0.00 C ATOM 365 CG ASN A 28 1.792 -8.696 -10.519 1.00 0.00 C ATOM 366 OD1 ASN A 28 0.707 -8.991 -10.991 1.00 0.00 O ATOM 367 ND2 ASN A 28 2.534 -9.521 -9.786 1.00 0.00 N ATOM 0 H ASN A 28 1.045 -4.435 -10.064 1.00 0.00 H new ATOM 0 HA ASN A 28 0.873 -6.569 -9.431 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.194 -6.961 -11.735 1.00 0.00 H new ATOM 0 HB3 ASN A 28 3.505 -7.392 -10.654 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.203 -10.465 -9.589 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.434 -9.209 -9.421 1.00 0.00 H new ATOM 373 N LYS A 29 2.824 -5.281 -7.726 1.00 0.00 N ATOM 374 CA LYS A 29 3.650 -5.197 -6.534 1.00 0.00 C ATOM 375 C LYS A 29 2.891 -5.801 -5.350 1.00 0.00 C ATOM 376 O LYS A 29 1.663 -5.749 -5.304 1.00 0.00 O ATOM 377 CB LYS A 29 4.109 -3.757 -6.300 1.00 0.00 C ATOM 378 CG LYS A 29 5.585 -3.586 -6.664 1.00 0.00 C ATOM 379 CD LYS A 29 6.480 -3.818 -5.444 1.00 0.00 C ATOM 380 CE LYS A 29 7.338 -5.072 -5.624 1.00 0.00 C ATOM 381 NZ LYS A 29 8.580 -4.749 -6.362 1.00 0.00 N ATOM 0 H LYS A 29 2.270 -4.447 -7.921 1.00 0.00 H new ATOM 0 HA LYS A 29 4.562 -5.781 -6.660 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.502 -3.077 -6.897 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.955 -3.488 -5.255 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.852 -4.287 -7.454 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.753 -2.583 -7.057 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.123 -2.952 -5.291 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.864 -3.920 -4.551 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.586 -5.493 -4.650 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.774 -5.831 -6.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.151 -5.611 -6.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.338 -4.368 -7.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.125 -4.040 -5.831 1.00 0.00 H new ATOM 391 N THR A 30 3.654 -6.359 -4.422 1.00 0.00 N ATOM 392 CA THR A 30 3.070 -6.972 -3.240 1.00 0.00 C ATOM 393 C THR A 30 3.551 -6.257 -1.977 1.00 0.00 C ATOM 394 O THR A 30 4.684 -6.451 -1.541 1.00 0.00 O ATOM 395 CB THR A 30 3.411 -8.463 -3.263 1.00 0.00 C ATOM 396 OG1 THR A 30 2.521 -9.008 -4.233 1.00 0.00 O ATOM 397 CG2 THR A 30 3.026 -9.171 -1.964 1.00 0.00 C ATOM 0 H THR A 30 4.672 -6.400 -4.464 1.00 0.00 H new ATOM 0 HA THR A 30 1.984 -6.873 -3.238 1.00 0.00 H new ATOM 0 HB THR A 30 4.479 -8.588 -3.442 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.782 -8.700 -5.126 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.289 -10.226 -2.033 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.561 -8.717 -1.130 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.952 -9.075 -1.802 1.00 0.00 H new ATOM 405 N TYR A 31 2.663 -5.445 -1.420 1.00 0.00 N ATOM 406 CA TYR A 31 2.982 -4.700 -0.214 1.00 0.00 C ATOM 407 C TYR A 31 2.579 -5.485 1.037 1.00 0.00 C ATOM 408 O TYR A 31 1.783 -6.418 0.959 1.00 0.00 O ATOM 409 CB TYR A 31 2.158 -3.414 -0.282 1.00 0.00 C ATOM 410 CG TYR A 31 2.249 -2.687 -1.626 1.00 0.00 C ATOM 411 CD1 TYR A 31 3.286 -1.809 -1.867 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.293 -2.910 -2.596 1.00 0.00 C ATOM 413 CE1 TYR A 31 3.371 -1.125 -3.131 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.378 -2.226 -3.861 1.00 0.00 C ATOM 415 CZ TYR A 31 2.413 -1.368 -4.066 1.00 0.00 C ATOM 416 OH TYR A 31 2.494 -0.722 -5.260 1.00 0.00 O ATOM 0 H TYR A 31 1.723 -5.287 -1.782 1.00 0.00 H new ATOM 0 HA TYR A 31 4.053 -4.507 -0.154 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.114 -3.652 -0.079 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.490 -2.740 0.507 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.034 -1.635 -1.107 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.481 -3.597 -2.407 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.177 -0.435 -3.332 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.637 -2.391 -4.629 1.00 0.00 H new ATOM 0 HH TYR A 31 1.629 -0.310 -5.469 1.00 0.00 H new ATOM 425 N GLY A 32 3.148 -5.075 2.162 1.00 0.00 N ATOM 426 CA GLY A 32 2.858 -5.728 3.427 1.00 0.00 C ATOM 427 C GLY A 32 2.032 -4.816 4.337 1.00 0.00 C ATOM 428 O GLY A 32 1.335 -5.293 5.232 1.00 0.00 O ATOM 0 H GLY A 32 3.808 -4.299 2.223 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.315 -6.656 3.246 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.790 -5.996 3.924 1.00 0.00 H new ATOM 432 N ASN A 33 2.137 -3.521 4.077 1.00 0.00 N ATOM 433 CA ASN A 33 1.408 -2.539 4.861 1.00 0.00 C ATOM 434 C ASN A 33 1.141 -1.303 4.000 1.00 0.00 C ATOM 435 O ASN A 33 1.672 -1.183 2.897 1.00 0.00 O ATOM 436 CB ASN A 33 2.218 -2.099 6.082 1.00 0.00 C ATOM 437 CG ASN A 33 1.296 -1.666 7.225 1.00 0.00 C ATOM 438 OD1 ASN A 33 0.889 -0.521 7.328 1.00 0.00 O ATOM 439 ND2 ASN A 33 0.991 -2.644 8.073 1.00 0.00 N ATOM 0 H ASN A 33 2.716 -3.129 3.334 1.00 0.00 H new ATOM 0 HA ASN A 33 0.475 -2.996 5.192 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.855 -2.918 6.415 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.876 -1.274 5.808 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.381 -2.457 8.869 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.367 -3.581 7.927 1.00 0.00 H new ATOM 445 N LYS A 34 0.318 -0.413 4.538 1.00 0.00 N ATOM 446 CA LYS A 34 -0.026 0.810 3.833 1.00 0.00 C ATOM 447 C LYS A 34 1.143 1.792 3.924 1.00 0.00 C ATOM 448 O LYS A 34 1.398 2.549 2.988 1.00 0.00 O ATOM 449 CB LYS A 34 -1.347 1.376 4.357 1.00 0.00 C ATOM 450 CG LYS A 34 -2.436 1.311 3.284 1.00 0.00 C ATOM 451 CD LYS A 34 -3.062 -0.084 3.223 1.00 0.00 C ATOM 452 CE LYS A 34 -3.899 -0.365 4.472 1.00 0.00 C ATOM 453 NZ LYS A 34 -5.340 -0.204 4.176 1.00 0.00 N ATOM 0 H LYS A 34 -0.120 -0.515 5.454 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.190 0.607 2.775 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.664 0.815 5.236 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.204 2.409 4.673 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.207 2.051 3.498 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.011 1.566 2.313 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.689 -0.167 2.335 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.277 -0.835 3.130 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.705 -1.377 4.827 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.608 0.315 5.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.779 0.396 4.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.455 0.242 3.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.800 -1.137 4.173 1.00 0.00 H new ATOM 463 N CYS A 35 1.825 1.748 5.061 1.00 0.00 N ATOM 464 CA CYS A 35 2.961 2.625 5.285 1.00 0.00 C ATOM 465 C CYS A 35 4.065 2.244 4.298 1.00 0.00 C ATOM 466 O CYS A 35 4.665 3.112 3.666 1.00 0.00 O ATOM 467 CB CYS A 35 3.446 2.561 6.736 1.00 0.00 C ATOM 468 SG CYS A 35 2.114 2.462 7.986 1.00 0.00 S ATOM 0 H CYS A 35 1.612 1.119 5.835 1.00 0.00 H new ATOM 0 HA CYS A 35 2.664 3.660 5.114 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.096 1.694 6.849 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.053 3.443 6.941 1.00 0.00 H new ATOM 472 N ASN A 36 4.300 0.944 4.194 1.00 0.00 N ATOM 473 CA ASN A 36 5.322 0.438 3.294 1.00 0.00 C ATOM 474 C ASN A 36 4.909 0.723 1.848 1.00 0.00 C ATOM 475 O ASN A 36 5.753 1.013 1.004 1.00 0.00 O ATOM 476 CB ASN A 36 5.491 -1.076 3.448 1.00 0.00 C ATOM 477 CG ASN A 36 6.913 -1.427 3.887 1.00 0.00 C ATOM 478 OD1 ASN A 36 7.861 -1.362 3.122 1.00 0.00 O ATOM 479 ND2 ASN A 36 7.009 -1.802 5.160 1.00 0.00 N ATOM 0 H ASN A 36 3.800 0.226 4.718 1.00 0.00 H new ATOM 0 HA ASN A 36 6.262 0.933 3.539 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.777 -1.452 4.181 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.267 -1.569 2.502 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.917 -2.057 5.550 1.00 0.00 H new ATOM 0 HD22 ASN A 36 6.175 -1.835 5.746 1.00 0.00 H new ATOM 485 N PHE A 37 3.609 0.630 1.609 1.00 0.00 N ATOM 486 CA PHE A 37 3.073 0.874 0.281 1.00 0.00 C ATOM 487 C PHE A 37 3.298 2.327 -0.142 1.00 0.00 C ATOM 488 O PHE A 37 3.842 2.588 -1.214 1.00 0.00 O ATOM 489 CB PHE A 37 1.569 0.603 0.348 1.00 0.00 C ATOM 490 CG PHE A 37 0.818 0.935 -0.943 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.671 2.230 -1.329 1.00 0.00 C ATOM 492 CD2 PHE A 37 0.298 -0.066 -1.705 1.00 0.00 C ATOM 493 CE1 PHE A 37 -0.026 2.539 -2.527 1.00 0.00 C ATOM 494 CE2 PHE A 37 -0.398 0.244 -2.902 1.00 0.00 C ATOM 495 CZ PHE A 37 -0.546 1.539 -3.288 1.00 0.00 C ATOM 0 H PHE A 37 2.911 0.389 2.313 1.00 0.00 H new ATOM 0 HA PHE A 37 3.570 0.230 -0.445 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.410 -0.448 0.588 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.142 1.185 1.165 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.084 3.024 -0.725 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.415 -1.095 -1.399 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.143 3.568 -2.834 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.811 -0.550 -3.507 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.077 1.774 -4.199 1.00 0.00 H new ATOM 504 N CYS A 38 2.869 3.235 0.722 1.00 0.00 N ATOM 505 CA CYS A 38 3.017 4.655 0.451 1.00 0.00 C ATOM 506 C CYS A 38 4.511 4.976 0.374 1.00 0.00 C ATOM 507 O CYS A 38 4.919 5.873 -0.362 1.00 0.00 O ATOM 508 CB CYS A 38 2.303 5.508 1.502 1.00 0.00 C ATOM 509 SG CYS A 38 1.973 7.235 0.991 1.00 0.00 S ATOM 0 H CYS A 38 2.419 3.015 1.610 1.00 0.00 H new ATOM 0 HA CYS A 38 2.545 4.898 -0.501 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.356 5.031 1.755 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.906 5.521 2.410 1.00 0.00 H new ATOM 513 N ASN A 39 5.286 4.226 1.144 1.00 0.00 N ATOM 514 CA ASN A 39 6.725 4.420 1.173 1.00 0.00 C ATOM 515 C ASN A 39 7.300 4.144 -0.219 1.00 0.00 C ATOM 516 O ASN A 39 8.135 4.903 -0.710 1.00 0.00 O ATOM 517 CB ASN A 39 7.391 3.457 2.158 1.00 0.00 C ATOM 518 CG ASN A 39 8.900 3.705 2.232 1.00 0.00 C ATOM 519 OD1 ASN A 39 9.362 4.796 2.519 1.00 0.00 O ATOM 520 ND2 ASN A 39 9.637 2.633 1.958 1.00 0.00 N ATOM 0 H ASN A 39 4.944 3.483 1.753 1.00 0.00 H new ATOM 0 HA ASN A 39 6.921 5.446 1.483 1.00 0.00 H new ATOM 0 HB2 ASN A 39 6.950 3.580 3.147 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.202 2.428 1.850 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.655 2.694 1.981 1.00 0.00 H new ATOM 0 HD22 ASN A 39 9.185 1.749 1.725 1.00 0.00 H new ATOM 526 N ALA A 40 6.830 3.058 -0.814 1.00 0.00 N ATOM 527 CA ALA A 40 7.287 2.674 -2.138 1.00 0.00 C ATOM 528 C ALA A 40 6.669 3.611 -3.178 1.00 0.00 C ATOM 529 O ALA A 40 7.309 3.949 -4.172 1.00 0.00 O ATOM 530 CB ALA A 40 6.936 1.207 -2.394 1.00 0.00 C ATOM 0 H ALA A 40 6.137 2.432 -0.403 1.00 0.00 H new ATOM 0 HA ALA A 40 8.370 2.768 -2.212 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.279 0.919 -3.388 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.423 0.581 -1.646 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.856 1.075 -2.331 1.00 0.00 H new ATOM 536 N VAL A 41 5.431 4.004 -2.912 1.00 0.00 N ATOM 537 CA VAL A 41 4.720 4.894 -3.812 1.00 0.00 C ATOM 538 C VAL A 41 5.441 6.243 -3.863 1.00 0.00 C ATOM 539 O VAL A 41 5.620 6.816 -4.937 1.00 0.00 O ATOM 540 CB VAL A 41 3.257 5.015 -3.382 1.00 0.00 C ATOM 541 CG1 VAL A 41 2.571 6.186 -4.089 1.00 0.00 C ATOM 542 CG2 VAL A 41 2.504 3.706 -3.630 1.00 0.00 C ATOM 0 H VAL A 41 4.903 3.722 -2.086 1.00 0.00 H new ATOM 0 HA VAL A 41 4.715 4.489 -4.824 1.00 0.00 H new ATOM 0 HB VAL A 41 3.238 5.215 -2.311 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.532 6.249 -3.765 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.086 7.114 -3.839 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.606 6.031 -5.167 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.466 3.818 -3.316 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.538 3.463 -4.692 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.971 2.904 -3.059 1.00 0.00 H new ATOM 552 N VAL A 42 5.835 6.713 -2.688 1.00 0.00 N ATOM 553 CA VAL A 42 6.532 7.983 -2.585 1.00 0.00 C ATOM 554 C VAL A 42 7.818 7.922 -3.411 1.00 0.00 C ATOM 555 O VAL A 42 8.190 8.900 -4.059 1.00 0.00 O ATOM 556 CB VAL A 42 6.782 8.325 -1.115 1.00 0.00 C ATOM 557 CG1 VAL A 42 8.245 8.088 -0.737 1.00 0.00 C ATOM 558 CG2 VAL A 42 6.363 9.765 -0.808 1.00 0.00 C ATOM 0 H VAL A 42 5.684 6.236 -1.799 1.00 0.00 H new ATOM 0 HA VAL A 42 5.921 8.788 -2.993 1.00 0.00 H new ATOM 0 HB VAL A 42 6.168 7.660 -0.508 1.00 0.00 H new ATOM 0 HG11 VAL A 42 8.395 8.339 0.313 1.00 0.00 H new ATOM 0 HG12 VAL A 42 8.498 7.040 -0.899 1.00 0.00 H new ATOM 0 HG13 VAL A 42 8.887 8.716 -1.355 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.551 9.982 0.243 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.938 10.452 -1.429 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.301 9.888 -1.019 1.00 0.00 H new ATOM 568 N GLU A 43 8.462 6.765 -3.362 1.00 0.00 N ATOM 569 CA GLU A 43 9.699 6.565 -4.098 1.00 0.00 C ATOM 570 C GLU A 43 9.403 6.355 -5.585 1.00 0.00 C ATOM 571 O GLU A 43 10.313 6.387 -6.412 1.00 0.00 O ATOM 572 CB GLU A 43 10.493 5.390 -3.524 1.00 0.00 C ATOM 573 CG GLU A 43 11.981 5.521 -3.856 1.00 0.00 C ATOM 574 CD GLU A 43 12.574 4.169 -4.258 1.00 0.00 C ATOM 575 OE1 GLU A 43 13.049 4.013 -5.393 1.00 0.00 O ATOM 576 OE2 GLU A 43 12.531 3.260 -3.344 1.00 0.00 O ATOM 0 H GLU A 43 8.150 5.956 -2.824 1.00 0.00 H new ATOM 0 HA GLU A 43 10.312 7.460 -3.993 1.00 0.00 H new ATOM 0 HB2 GLU A 43 10.360 5.350 -2.443 1.00 0.00 H new ATOM 0 HB3 GLU A 43 10.107 4.454 -3.928 1.00 0.00 H new ATOM 0 HG2 GLU A 43 12.115 6.236 -4.667 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.517 5.915 -2.992 1.00 0.00 H new ATOM 582 N SER A 44 8.128 6.145 -5.878 1.00 0.00 N ATOM 583 CA SER A 44 7.702 5.929 -7.250 1.00 0.00 C ATOM 584 C SER A 44 7.252 7.253 -7.872 1.00 0.00 C ATOM 585 O SER A 44 6.718 7.272 -8.980 1.00 0.00 O ATOM 586 CB SER A 44 6.575 4.897 -7.321 1.00 0.00 C ATOM 587 OG SER A 44 5.334 5.431 -6.866 1.00 0.00 O ATOM 0 H SER A 44 7.376 6.120 -5.189 1.00 0.00 H new ATOM 0 HA SER A 44 8.549 5.539 -7.815 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.466 4.550 -8.348 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.840 4.029 -6.717 1.00 0.00 H new ATOM 0 HG SER A 44 5.500 6.077 -6.148 1.00 0.00 H new ATOM 592 N ASN A 45 7.482 8.327 -7.131 1.00 0.00 N ATOM 593 CA ASN A 45 7.105 9.651 -7.595 1.00 0.00 C ATOM 594 C ASN A 45 5.582 9.787 -7.555 1.00 0.00 C ATOM 595 O ASN A 45 5.033 10.790 -8.008 1.00 0.00 O ATOM 596 CB ASN A 45 7.561 9.879 -9.038 1.00 0.00 C ATOM 597 CG ASN A 45 8.564 11.031 -9.120 1.00 0.00 C ATOM 598 OD1 ASN A 45 8.283 12.161 -8.754 1.00 0.00 O ATOM 599 ND2 ASN A 45 9.747 10.685 -9.620 1.00 0.00 N ATOM 0 H ASN A 45 7.925 8.307 -6.212 1.00 0.00 H new ATOM 0 HA ASN A 45 7.582 10.384 -6.945 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.015 8.968 -9.428 1.00 0.00 H new ATOM 0 HB3 ASN A 45 6.697 10.099 -9.666 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.484 11.383 -9.716 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.917 9.721 -9.908 1.00 0.00 H new ATOM 605 N GLY A 46 4.942 8.765 -7.007 1.00 0.00 N ATOM 606 CA GLY A 46 3.493 8.757 -6.900 1.00 0.00 C ATOM 607 C GLY A 46 2.856 8.109 -8.131 1.00 0.00 C ATOM 608 O GLY A 46 1.659 8.259 -8.367 1.00 0.00 O ATOM 0 H GLY A 46 5.401 7.935 -6.632 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.194 8.214 -6.003 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.127 9.778 -6.792 1.00 0.00 H new ATOM 612 N THR A 47 3.686 7.402 -8.884 1.00 0.00 N ATOM 613 CA THR A 47 3.219 6.730 -10.085 1.00 0.00 C ATOM 614 C THR A 47 2.553 5.400 -9.727 1.00 0.00 C ATOM 615 O THR A 47 1.427 5.135 -10.143 1.00 0.00 O ATOM 616 CB THR A 47 4.409 6.578 -11.035 1.00 0.00 C ATOM 617 OG1 THR A 47 4.745 7.917 -11.387 1.00 0.00 O ATOM 618 CG2 THR A 47 4.018 5.929 -12.364 1.00 0.00 C ATOM 0 H THR A 47 4.679 7.280 -8.686 1.00 0.00 H new ATOM 0 HA THR A 47 2.452 7.315 -10.593 1.00 0.00 H new ATOM 0 HB THR A 47 5.184 5.981 -10.554 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.509 7.912 -12.000 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.899 5.845 -13.001 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.609 4.936 -12.178 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.268 6.543 -12.862 1.00 0.00 H new ATOM 626 N LEU A 48 3.278 4.599 -8.961 1.00 0.00 N ATOM 627 CA LEU A 48 2.772 3.303 -8.543 1.00 0.00 C ATOM 628 C LEU A 48 1.360 3.470 -7.978 1.00 0.00 C ATOM 629 O LEU A 48 1.048 4.491 -7.368 1.00 0.00 O ATOM 630 CB LEU A 48 3.747 2.635 -7.571 1.00 0.00 C ATOM 631 CG LEU A 48 3.667 1.110 -7.484 1.00 0.00 C ATOM 632 CD1 LEU A 48 3.661 0.481 -8.877 1.00 0.00 C ATOM 633 CD2 LEU A 48 4.791 0.551 -6.608 1.00 0.00 C ATOM 0 H LEU A 48 4.212 4.823 -8.619 1.00 0.00 H new ATOM 0 HA LEU A 48 2.697 2.630 -9.397 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.762 2.910 -7.859 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.576 3.045 -6.576 1.00 0.00 H new ATOM 0 HG LEU A 48 2.724 0.844 -7.007 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.604 -0.604 -8.786 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.799 0.844 -9.437 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.576 0.753 -9.403 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.711 -0.535 -6.563 1.00 0.00 H new ATOM 0 HD22 LEU A 48 5.756 0.826 -7.034 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.708 0.963 -5.602 1.00 0.00 H new ATOM 644 N THR A 49 0.543 2.451 -8.204 1.00 0.00 N ATOM 645 CA THR A 49 -0.829 2.472 -7.726 1.00 0.00 C ATOM 646 C THR A 49 -1.171 1.153 -7.030 1.00 0.00 C ATOM 647 O THR A 49 -0.346 0.243 -6.975 1.00 0.00 O ATOM 648 CB THR A 49 -1.739 2.785 -8.915 1.00 0.00 C ATOM 649 OG1 THR A 49 -1.766 1.570 -9.661 1.00 0.00 O ATOM 650 CG2 THR A 49 -1.117 3.799 -9.877 1.00 0.00 C ATOM 0 H THR A 49 0.805 1.606 -8.712 1.00 0.00 H new ATOM 0 HA THR A 49 -0.974 3.248 -6.974 1.00 0.00 H new ATOM 0 HB THR A 49 -2.693 3.167 -8.551 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.625 1.119 -9.521 1.00 0.00 H new ATOM 0 HG21 THR A 49 -1.804 3.986 -10.703 1.00 0.00 H new ATOM 0 HG22 THR A 49 -0.924 4.732 -9.347 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.180 3.403 -10.267 1.00 0.00 H new ATOM 658 N LEU A 50 -2.391 1.092 -6.515 1.00 0.00 N ATOM 659 CA LEU A 50 -2.852 -0.100 -5.824 1.00 0.00 C ATOM 660 C LEU A 50 -3.850 -0.844 -6.712 1.00 0.00 C ATOM 661 O LEU A 50 -4.981 -0.396 -6.892 1.00 0.00 O ATOM 662 CB LEU A 50 -3.407 0.261 -4.445 1.00 0.00 C ATOM 663 CG LEU A 50 -4.300 -0.791 -3.785 1.00 0.00 C ATOM 664 CD1 LEU A 50 -3.504 -1.643 -2.794 1.00 0.00 C ATOM 665 CD2 LEU A 50 -5.521 -0.140 -3.129 1.00 0.00 C ATOM 0 H LEU A 50 -3.074 1.849 -6.563 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.020 -0.779 -5.639 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.568 0.466 -3.780 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -3.976 1.187 -4.535 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.669 -1.461 -4.561 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -4.163 -2.383 -2.339 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.695 -2.151 -3.319 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.086 -1.003 -2.017 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -6.139 -0.910 -2.667 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -5.191 0.566 -2.367 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.103 0.387 -3.885 1.00 0.00 H new ATOM 676 N SER A 51 -3.396 -1.969 -7.245 1.00 0.00 N ATOM 677 CA SER A 51 -4.235 -2.780 -8.110 1.00 0.00 C ATOM 678 C SER A 51 -5.440 -3.305 -7.328 1.00 0.00 C ATOM 679 O SER A 51 -6.559 -3.320 -7.840 1.00 0.00 O ATOM 680 CB SER A 51 -3.444 -3.945 -8.711 1.00 0.00 C ATOM 681 OG SER A 51 -3.771 -4.162 -10.081 1.00 0.00 O ATOM 0 H SER A 51 -2.457 -2.338 -7.094 1.00 0.00 H new ATOM 0 HA SER A 51 -4.587 -2.154 -8.930 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.377 -3.743 -8.621 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.646 -4.852 -8.142 1.00 0.00 H new ATOM 0 HG SER A 51 -3.244 -4.912 -10.428 1.00 0.00 H new ATOM 686 N HIS A 52 -5.172 -3.723 -6.100 1.00 0.00 N ATOM 687 CA HIS A 52 -6.221 -4.247 -5.242 1.00 0.00 C ATOM 688 C HIS A 52 -5.660 -4.503 -3.842 1.00 0.00 C ATOM 689 O HIS A 52 -4.501 -4.191 -3.568 1.00 0.00 O ATOM 690 CB HIS A 52 -6.858 -5.493 -5.862 1.00 0.00 C ATOM 691 CG HIS A 52 -5.989 -6.726 -5.794 1.00 0.00 C ATOM 692 ND1 HIS A 52 -6.012 -7.787 -4.937 1.00 0.00 N flip ATOM 693 CD2 HIS A 52 -4.952 -6.960 -6.680 1.00 0.00 C flip ATOM 694 CE1 HIS A 52 -5.043 -8.626 -5.282 1.00 0.00 C flip ATOM 695 NE2 HIS A 52 -4.384 -8.115 -6.362 1.00 0.00 N flip ATOM 0 H HIS A 52 -4.243 -3.710 -5.678 1.00 0.00 H new ATOM 0 HA HIS A 52 -7.019 -3.511 -5.147 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -7.801 -5.697 -5.355 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -7.096 -5.286 -6.905 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -6.663 -7.914 -4.162 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.656 -6.312 -7.492 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.814 -9.559 -4.789 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.593 -8.546 -6.841 1.00 0.00 H new ATOM 703 N PHE A 53 -6.506 -5.067 -2.994 1.00 0.00 N ATOM 704 CA PHE A 53 -6.109 -5.369 -1.628 1.00 0.00 C ATOM 705 C PHE A 53 -5.446 -6.745 -1.542 1.00 0.00 C ATOM 706 O PHE A 53 -5.213 -7.392 -2.562 1.00 0.00 O ATOM 707 CB PHE A 53 -7.383 -5.375 -0.783 1.00 0.00 C ATOM 708 CG PHE A 53 -7.703 -4.030 -0.128 1.00 0.00 C ATOM 709 CD1 PHE A 53 -6.772 -3.415 0.650 1.00 0.00 C ATOM 710 CD2 PHE A 53 -8.917 -3.450 -0.324 1.00 0.00 C ATOM 711 CE1 PHE A 53 -7.069 -2.166 1.258 1.00 0.00 C ATOM 712 CE2 PHE A 53 -9.213 -2.200 0.284 1.00 0.00 C ATOM 713 CZ PHE A 53 -8.283 -1.585 1.062 1.00 0.00 C ATOM 0 H PHE A 53 -7.466 -5.323 -3.225 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.392 -4.628 -1.276 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.223 -5.670 -1.413 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.287 -6.132 -0.005 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -5.808 -3.876 0.805 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -9.656 -3.939 -0.941 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.330 -1.677 1.876 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -10.177 -1.739 0.128 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.508 -0.635 1.524 1.00 0.00 H new ATOM 722 N GLY A 54 -5.159 -7.152 -0.313 1.00 0.00 N ATOM 723 CA GLY A 54 -4.528 -8.439 -0.080 1.00 0.00 C ATOM 724 C GLY A 54 -3.180 -8.528 -0.800 1.00 0.00 C ATOM 725 O GLY A 54 -2.506 -7.517 -0.987 1.00 0.00 O ATOM 0 H GLY A 54 -5.352 -6.613 0.531 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.383 -8.589 0.990 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.183 -9.238 -0.428 1.00 0.00 H new ATOM 729 N LYS A 55 -2.828 -9.746 -1.182 1.00 0.00 N ATOM 730 CA LYS A 55 -1.574 -9.979 -1.876 1.00 0.00 C ATOM 731 C LYS A 55 -1.843 -10.105 -3.378 1.00 0.00 C ATOM 732 O LYS A 55 -2.941 -10.477 -3.787 1.00 0.00 O ATOM 733 CB LYS A 55 -0.847 -11.187 -1.280 1.00 0.00 C ATOM 734 CG LYS A 55 -1.673 -12.463 -1.450 1.00 0.00 C ATOM 735 CD LYS A 55 -0.843 -13.569 -2.105 1.00 0.00 C ATOM 736 CE LYS A 55 -0.501 -14.668 -1.097 1.00 0.00 C ATOM 737 NZ LYS A 55 -0.158 -15.926 -1.798 1.00 0.00 N ATOM 0 H LYS A 55 -3.390 -10.583 -1.024 1.00 0.00 H new ATOM 0 HA LYS A 55 -0.902 -9.132 -1.741 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.121 -11.309 -1.766 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -0.653 -11.013 -0.222 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.032 -12.800 -0.478 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.552 -12.253 -2.060 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.396 -13.997 -2.941 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.075 -13.146 -2.513 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.336 -14.351 -0.475 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.348 -14.835 -0.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.071 -16.661 -1.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.968 -16.235 -2.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.664 -15.767 -2.415 1.00 0.00 H new ATOM 747 N CYS A 56 -0.820 -9.787 -4.158 1.00 0.00 N ATOM 748 CA CYS A 56 -0.932 -9.859 -5.605 1.00 0.00 C ATOM 749 C CYS A 56 -0.985 -11.334 -6.010 1.00 0.00 C ATOM 750 O CYS A 56 -1.177 -11.653 -7.182 1.00 0.00 O ATOM 751 CB CYS A 56 0.212 -9.117 -6.299 1.00 0.00 C ATOM 752 SG CYS A 56 -0.289 -8.111 -7.743 1.00 0.00 S ATOM 0 H CYS A 56 0.090 -9.479 -3.815 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.847 -9.362 -5.927 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.698 -8.466 -5.572 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.956 -9.846 -6.622 1.00 0.00 H new