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 180:sc= 0 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= -0.0803 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.02 X(o=-0.02,f=0.0067) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 88:sc= -1.17 USER MOD Single : A 31 TYR OH : rot 104:sc= -9.9! USER MOD Single : A 33 ASN : amide:sc= -0.404 K(o=-0.4,f=-2.9) USER MOD Single : A 34 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.511) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= -0.336 K(o=-0.34,f=-1.3) USER MOD Single : A 44 SER OG : rot -128:sc= -0.831 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.00059) USER MOD Single : A 47 THR OG1 : rot -108:sc= -0.461 USER MOD Single : A 49 THR OG1 : rot 170:sc= -3.27! USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : +bothHN:sc= -3.1 K(o=-3.1,f=-7.5!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -4.525 4.280 -1.669 1.00 0.00 N ATOM 66 CA VAL A 6 -4.106 4.266 -0.278 1.00 0.00 C ATOM 67 C VAL A 6 -3.415 5.589 0.056 1.00 0.00 C ATOM 68 O VAL A 6 -2.324 5.866 -0.439 1.00 0.00 O ATOM 69 CB VAL A 6 -3.223 3.046 -0.009 1.00 0.00 C ATOM 70 CG1 VAL A 6 -4.067 1.777 0.125 1.00 0.00 C ATOM 71 CG2 VAL A 6 -2.162 2.886 -1.100 1.00 0.00 C ATOM 0 HA VAL A 6 -4.971 4.176 0.380 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.708 3.207 0.938 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.415 0.925 0.316 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.767 1.891 0.953 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.622 1.610 -0.798 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.548 2.012 -0.885 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.650 2.758 -2.066 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.531 3.775 -1.127 1.00 0.00 H new ATOM 81 N ASP A 7 -4.080 6.372 0.893 1.00 0.00 N ATOM 82 CA ASP A 7 -3.543 7.660 1.299 1.00 0.00 C ATOM 83 C ASP A 7 -2.592 7.462 2.481 1.00 0.00 C ATOM 84 O ASP A 7 -2.899 6.717 3.411 1.00 0.00 O ATOM 85 CB ASP A 7 -4.660 8.606 1.744 1.00 0.00 C ATOM 86 CG ASP A 7 -5.280 8.281 3.105 1.00 0.00 C ATOM 87 OD1 ASP A 7 -4.870 8.825 4.140 1.00 0.00 O ATOM 88 OD2 ASP A 7 -6.237 7.416 3.074 1.00 0.00 O ATOM 0 H ASP A 7 -4.985 6.139 1.301 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.022 8.093 0.445 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.265 9.621 1.775 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.448 8.593 0.991 1.00 0.00 H new ATOM 93 N CYS A 8 -1.458 8.142 2.407 1.00 0.00 N ATOM 94 CA CYS A 8 -0.460 8.050 3.459 1.00 0.00 C ATOM 95 C CYS A 8 -0.661 9.226 4.417 1.00 0.00 C ATOM 96 O CYS A 8 0.271 9.637 5.106 1.00 0.00 O ATOM 97 CB CYS A 8 0.960 8.014 2.891 1.00 0.00 C ATOM 98 SG CYS A 8 2.034 6.708 3.592 1.00 0.00 S ATOM 0 H CYS A 8 -1.208 8.759 1.635 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.587 7.114 4.002 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.901 7.876 1.811 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.430 8.982 3.063 1.00 0.00 H new ATOM 102 N SER A 9 -1.885 9.735 4.428 1.00 0.00 N ATOM 103 CA SER A 9 -2.220 10.856 5.289 1.00 0.00 C ATOM 104 C SER A 9 -2.805 10.347 6.608 1.00 0.00 C ATOM 105 O SER A 9 -2.653 10.987 7.647 1.00 0.00 O ATOM 106 CB SER A 9 -3.207 11.803 4.602 1.00 0.00 C ATOM 107 OG SER A 9 -2.725 12.251 3.339 1.00 0.00 O ATOM 0 H SER A 9 -2.656 9.392 3.855 1.00 0.00 H new ATOM 0 HA SER A 9 -1.306 11.413 5.495 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.162 11.295 4.466 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.392 12.663 5.245 1.00 0.00 H new ATOM 0 HG SER A 9 -3.384 12.852 2.932 1.00 0.00 H new ATOM 112 N GLU A 10 -3.461 9.198 6.523 1.00 0.00 N ATOM 113 CA GLU A 10 -4.069 8.595 7.697 1.00 0.00 C ATOM 114 C GLU A 10 -3.141 7.532 8.288 1.00 0.00 C ATOM 115 O GLU A 10 -3.152 7.295 9.495 1.00 0.00 O ATOM 116 CB GLU A 10 -5.439 8.003 7.361 1.00 0.00 C ATOM 117 CG GLU A 10 -6.418 9.096 6.930 1.00 0.00 C ATOM 118 CD GLU A 10 -7.604 9.181 7.894 1.00 0.00 C ATOM 119 OE1 GLU A 10 -7.491 8.758 9.054 1.00 0.00 O ATOM 120 OE2 GLU A 10 -8.671 9.710 7.400 1.00 0.00 O ATOM 0 H GLU A 10 -3.584 8.669 5.659 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.220 9.373 8.445 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.335 7.267 6.563 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.835 7.477 8.230 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.904 10.056 6.895 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.778 8.890 5.922 1.00 0.00 H new ATOM 126 N TYR A 11 -2.361 6.919 7.410 1.00 0.00 N ATOM 127 CA TYR A 11 -1.429 5.886 7.830 1.00 0.00 C ATOM 128 C TYR A 11 0.008 6.263 7.464 1.00 0.00 C ATOM 129 O TYR A 11 0.490 5.916 6.387 1.00 0.00 O ATOM 130 CB TYR A 11 -1.824 4.624 7.060 1.00 0.00 C ATOM 131 CG TYR A 11 -3.293 4.230 7.224 1.00 0.00 C ATOM 132 CD1 TYR A 11 -4.242 4.725 6.352 1.00 0.00 C ATOM 133 CD2 TYR A 11 -3.670 3.379 8.243 1.00 0.00 C ATOM 134 CE1 TYR A 11 -5.624 4.354 6.506 1.00 0.00 C ATOM 135 CE2 TYR A 11 -5.052 3.008 8.397 1.00 0.00 C ATOM 136 CZ TYR A 11 -5.962 3.514 7.521 1.00 0.00 C ATOM 137 OH TYR A 11 -7.268 3.163 7.667 1.00 0.00 O ATOM 0 H TYR A 11 -2.355 7.118 6.410 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.471 5.747 8.910 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.615 4.776 6.001 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.197 3.797 7.393 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.947 5.391 5.554 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.928 2.991 8.925 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.376 4.734 5.831 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.360 2.343 9.190 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.361 2.558 8.432 1.00 0.00 H new ATOM 146 N PRO A 12 0.670 6.987 8.406 1.00 0.00 N ATOM 147 CA PRO A 12 2.042 7.414 8.194 1.00 0.00 C ATOM 148 C PRO A 12 3.014 6.244 8.362 1.00 0.00 C ATOM 149 O PRO A 12 2.690 5.253 9.015 1.00 0.00 O ATOM 150 CB PRO A 12 2.270 8.524 9.207 1.00 0.00 C ATOM 151 CG PRO A 12 1.180 8.362 10.255 1.00 0.00 C ATOM 152 CD PRO A 12 0.131 7.416 9.694 1.00 0.00 C ATOM 0 HA PRO A 12 2.217 7.775 7.180 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.260 8.445 9.657 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.213 9.504 8.732 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.596 7.965 11.181 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.734 9.327 10.495 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.032 6.567 10.358 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.830 7.916 9.574 1.00 0.00 H new ATOM 157 N LYS A 13 4.184 6.397 7.760 1.00 0.00 N ATOM 158 CA LYS A 13 5.204 5.365 7.834 1.00 0.00 C ATOM 159 C LYS A 13 5.546 5.096 9.301 1.00 0.00 C ATOM 160 O LYS A 13 6.123 4.060 9.628 1.00 0.00 O ATOM 161 CB LYS A 13 6.416 5.747 6.981 1.00 0.00 C ATOM 162 CG LYS A 13 7.536 4.716 7.127 1.00 0.00 C ATOM 163 CD LYS A 13 8.724 5.301 7.893 1.00 0.00 C ATOM 164 CE LYS A 13 10.006 4.520 7.597 1.00 0.00 C ATOM 165 NZ LYS A 13 10.715 5.107 6.438 1.00 0.00 N ATOM 0 H LYS A 13 4.448 7.220 7.219 1.00 0.00 H new ATOM 0 HA LYS A 13 4.830 4.430 7.416 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.120 5.822 5.935 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.780 6.730 7.280 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.160 3.837 7.649 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.862 4.386 6.141 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.859 6.347 7.618 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.518 5.277 8.963 1.00 0.00 H new ATOM 0 HE2 LYS A 13 10.656 4.531 8.472 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.764 3.477 7.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.583 4.565 6.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.099 5.074 5.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 10.963 6.095 6.647 1.00 0.00 H new ATOM 175 N ASP A 14 5.175 6.047 10.146 1.00 0.00 N ATOM 176 CA ASP A 14 5.434 5.926 11.570 1.00 0.00 C ATOM 177 C ASP A 14 4.260 5.209 12.239 1.00 0.00 C ATOM 178 O ASP A 14 4.150 5.200 13.464 1.00 0.00 O ATOM 179 CB ASP A 14 5.581 7.302 12.223 1.00 0.00 C ATOM 180 CG ASP A 14 6.618 7.378 13.345 1.00 0.00 C ATOM 181 OD1 ASP A 14 6.367 6.940 14.478 1.00 0.00 O ATOM 182 OD2 ASP A 14 7.740 7.923 13.015 1.00 0.00 O ATOM 0 H ASP A 14 4.697 6.905 9.871 1.00 0.00 H new ATOM 0 HA ASP A 14 6.360 5.366 11.697 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.847 8.026 11.453 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.613 7.603 12.623 1.00 0.00 H new ATOM 187 N ALA A 15 3.412 4.625 11.405 1.00 0.00 N ATOM 188 CA ALA A 15 2.250 3.907 11.901 1.00 0.00 C ATOM 189 C ALA A 15 2.143 2.561 11.182 1.00 0.00 C ATOM 190 O ALA A 15 1.301 2.388 10.302 1.00 0.00 O ATOM 191 CB ALA A 15 0.999 4.769 11.713 1.00 0.00 C ATOM 0 H ALA A 15 3.506 4.634 10.389 1.00 0.00 H new ATOM 0 HA ALA A 15 2.350 3.705 12.967 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.127 4.231 12.085 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.113 5.701 12.266 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.865 4.989 10.654 1.00 0.00 H new ATOM 197 N CYS A 16 3.009 1.642 11.584 1.00 0.00 N ATOM 198 CA CYS A 16 3.022 0.316 10.989 1.00 0.00 C ATOM 199 C CYS A 16 3.619 -0.660 12.005 1.00 0.00 C ATOM 200 O CYS A 16 4.838 -0.735 12.157 1.00 0.00 O ATOM 201 CB CYS A 16 3.786 0.298 9.663 1.00 0.00 C ATOM 202 SG CYS A 16 4.001 1.938 8.880 1.00 0.00 S ATOM 0 H CYS A 16 3.706 1.789 12.314 1.00 0.00 H new ATOM 0 HA CYS A 16 2.003 0.012 10.749 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.770 -0.140 9.832 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.261 -0.356 8.966 1.00 0.00 H new ATOM 206 N THR A 17 2.733 -1.383 12.674 1.00 0.00 N ATOM 207 CA THR A 17 3.157 -2.351 13.671 1.00 0.00 C ATOM 208 C THR A 17 2.417 -3.676 13.477 1.00 0.00 C ATOM 209 O THR A 17 2.249 -4.138 12.350 1.00 0.00 O ATOM 210 CB THR A 17 2.943 -1.732 15.053 1.00 0.00 C ATOM 211 OG1 THR A 17 1.533 -1.536 15.131 1.00 0.00 O ATOM 212 CG2 THR A 17 3.521 -0.319 15.158 1.00 0.00 C ATOM 0 H THR A 17 1.723 -1.318 12.545 1.00 0.00 H new ATOM 0 HA THR A 17 4.216 -2.588 13.566 1.00 0.00 H new ATOM 0 HB THR A 17 3.400 -2.369 15.810 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.305 -1.139 15.998 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.342 0.074 16.159 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.594 -0.350 14.967 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.040 0.327 14.423 1.00 0.00 H new ATOM 220 N LEU A 18 1.993 -4.249 14.594 1.00 0.00 N ATOM 221 CA LEU A 18 1.274 -5.511 14.561 1.00 0.00 C ATOM 222 C LEU A 18 0.298 -5.507 13.383 1.00 0.00 C ATOM 223 O LEU A 18 0.020 -6.553 12.799 1.00 0.00 O ATOM 224 CB LEU A 18 0.607 -5.783 15.911 1.00 0.00 C ATOM 225 CG LEU A 18 0.562 -7.247 16.354 1.00 0.00 C ATOM 226 CD1 LEU A 18 1.781 -7.599 17.208 1.00 0.00 C ATOM 227 CD2 LEU A 18 -0.752 -7.562 17.073 1.00 0.00 C ATOM 0 H LEU A 18 2.134 -3.862 15.527 1.00 0.00 H new ATOM 0 HA LEU A 18 1.965 -6.339 14.400 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.131 -5.209 16.675 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.414 -5.404 15.872 1.00 0.00 H new ATOM 0 HG LEU A 18 0.601 -7.875 15.464 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.724 -8.645 17.510 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.690 -7.437 16.629 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.799 -6.966 18.095 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.758 -8.609 17.377 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.846 -6.927 17.954 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.589 -7.375 16.400 1.00 0.00 H new ATOM 238 N GLU A 19 -0.195 -4.318 13.068 1.00 0.00 N ATOM 239 CA GLU A 19 -1.133 -4.164 11.970 1.00 0.00 C ATOM 240 C GLU A 19 -0.445 -4.464 10.637 1.00 0.00 C ATOM 241 O GLU A 19 0.252 -3.611 10.089 1.00 0.00 O ATOM 242 CB GLU A 19 -1.748 -2.763 11.967 1.00 0.00 C ATOM 243 CG GLU A 19 -3.064 -2.740 12.746 1.00 0.00 C ATOM 244 CD GLU A 19 -2.813 -2.518 14.239 1.00 0.00 C ATOM 245 OE1 GLU A 19 -1.690 -2.733 14.718 1.00 0.00 O ATOM 246 OE2 GLU A 19 -3.836 -2.106 14.909 1.00 0.00 O ATOM 0 H GLU A 19 0.038 -3.452 13.554 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.943 -4.880 12.107 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.048 -2.054 12.408 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.923 -2.441 10.940 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.706 -1.948 12.360 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.595 -3.681 12.599 1.00 0.00 H new ATOM 252 N TYR A 20 -0.664 -5.678 10.154 1.00 0.00 N ATOM 253 CA TYR A 20 -0.073 -6.101 8.896 1.00 0.00 C ATOM 254 C TYR A 20 -1.155 -6.423 7.863 1.00 0.00 C ATOM 255 O TYR A 20 -2.087 -7.173 8.149 1.00 0.00 O ATOM 256 CB TYR A 20 0.714 -7.376 9.207 1.00 0.00 C ATOM 257 CG TYR A 20 1.854 -7.658 8.227 1.00 0.00 C ATOM 258 CD1 TYR A 20 1.572 -7.977 6.914 1.00 0.00 C ATOM 259 CD2 TYR A 20 3.165 -7.593 8.655 1.00 0.00 C ATOM 260 CE1 TYR A 20 2.646 -8.243 5.991 1.00 0.00 C ATOM 261 CE2 TYR A 20 4.238 -7.858 7.732 1.00 0.00 C ATOM 262 CZ TYR A 20 3.925 -8.170 6.446 1.00 0.00 C ATOM 263 OH TYR A 20 4.939 -8.421 5.574 1.00 0.00 O ATOM 0 H TYR A 20 -1.243 -6.382 10.611 1.00 0.00 H new ATOM 0 HA TYR A 20 0.556 -5.312 8.483 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.124 -7.301 10.214 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.029 -8.223 9.205 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.547 -8.027 6.579 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.386 -7.343 9.682 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.440 -8.495 4.961 1.00 0.00 H new ATOM 0 HE2 TYR A 20 5.268 -7.810 8.054 1.00 0.00 H new ATOM 0 HH TYR A 20 5.798 -8.331 6.037 1.00 0.00 H new ATOM 272 N ARG A 21 -0.995 -5.840 6.684 1.00 0.00 N ATOM 273 CA ARG A 21 -1.946 -6.056 5.607 1.00 0.00 C ATOM 274 C ARG A 21 -1.225 -6.078 4.258 1.00 0.00 C ATOM 275 O ARG A 21 -0.685 -5.062 3.822 1.00 0.00 O ATOM 276 CB ARG A 21 -3.015 -4.961 5.589 1.00 0.00 C ATOM 277 CG ARG A 21 -3.703 -4.844 6.950 1.00 0.00 C ATOM 278 CD ARG A 21 -4.893 -3.885 6.882 1.00 0.00 C ATOM 279 NE ARG A 21 -5.935 -4.433 5.985 1.00 0.00 N ATOM 280 CZ ARG A 21 -7.222 -4.063 6.014 1.00 0.00 C ATOM 281 NH1 ARG A 21 -7.635 -3.142 6.895 1.00 0.00 N ATOM 282 NH2 ARG A 21 -8.097 -4.615 5.162 1.00 0.00 N ATOM 0 H ARG A 21 -0.221 -5.218 6.451 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.430 -7.018 5.779 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.559 -4.007 5.325 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.756 -5.184 4.821 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.042 -5.827 7.276 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.989 -4.491 7.693 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.304 -3.732 7.880 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.565 -2.911 6.519 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.655 -5.137 5.302 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.969 -2.722 7.544 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.615 -2.860 6.917 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.783 -5.317 4.492 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.077 -4.333 5.184 1.00 0.00 H new ATOM 293 N PRO A 22 -1.239 -7.278 3.618 1.00 0.00 N ATOM 294 CA PRO A 22 -0.593 -7.446 2.328 1.00 0.00 C ATOM 295 C PRO A 22 -1.420 -6.802 1.213 1.00 0.00 C ATOM 296 O PRO A 22 -2.649 -6.843 1.244 1.00 0.00 O ATOM 297 CB PRO A 22 -0.435 -8.948 2.159 1.00 0.00 C ATOM 298 CG PRO A 22 -1.410 -9.582 3.138 1.00 0.00 C ATOM 299 CD PRO A 22 -1.868 -8.502 4.105 1.00 0.00 C ATOM 0 HA PRO A 22 0.376 -6.949 2.275 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.656 -9.251 1.136 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.588 -9.259 2.370 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.263 -10.006 2.607 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.932 -10.400 3.677 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.954 -8.413 4.113 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.559 -8.727 5.126 1.00 0.00 H new ATOM 304 N LEU A 23 -0.713 -6.223 0.254 1.00 0.00 N ATOM 305 CA LEU A 23 -1.366 -5.572 -0.869 1.00 0.00 C ATOM 306 C LEU A 23 -0.586 -5.871 -2.151 1.00 0.00 C ATOM 307 O LEU A 23 0.523 -6.401 -2.098 1.00 0.00 O ATOM 308 CB LEU A 23 -1.544 -4.078 -0.592 1.00 0.00 C ATOM 309 CG LEU A 23 -2.097 -3.713 0.787 1.00 0.00 C ATOM 310 CD1 LEU A 23 -0.994 -3.155 1.690 1.00 0.00 C ATOM 311 CD2 LEU A 23 -3.280 -2.750 0.667 1.00 0.00 C ATOM 0 H LEU A 23 0.306 -6.191 0.231 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.371 -5.969 -1.007 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.578 -3.588 -0.716 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.210 -3.665 -1.350 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.469 -4.623 1.257 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.414 -2.903 2.664 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.212 -3.904 1.814 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.570 -2.260 1.236 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.654 -2.507 1.662 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.956 -1.837 0.168 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.074 -3.219 0.086 1.00 0.00 H new ATOM 322 N CYS A 24 -1.196 -5.519 -3.273 1.00 0.00 N ATOM 323 CA CYS A 24 -0.573 -5.743 -4.566 1.00 0.00 C ATOM 324 C CYS A 24 -0.661 -4.446 -5.373 1.00 0.00 C ATOM 325 O CYS A 24 -1.727 -3.839 -5.465 1.00 0.00 O ATOM 326 CB CYS A 24 -1.212 -6.920 -5.306 1.00 0.00 C ATOM 327 SG CYS A 24 -0.582 -7.194 -7.002 1.00 0.00 S ATOM 0 H CYS A 24 -2.116 -5.080 -3.313 1.00 0.00 H new ATOM 0 HA CYS A 24 0.474 -6.012 -4.426 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.052 -7.827 -4.723 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.289 -6.758 -5.355 1.00 0.00 H new ATOM 331 N GLY A 25 0.473 -4.060 -5.938 1.00 0.00 N ATOM 332 CA GLY A 25 0.538 -2.846 -6.734 1.00 0.00 C ATOM 333 C GLY A 25 0.348 -3.155 -8.220 1.00 0.00 C ATOM 334 O GLY A 25 0.525 -4.294 -8.649 1.00 0.00 O ATOM 0 H GLY A 25 1.355 -4.567 -5.860 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.231 -2.148 -6.403 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.500 -2.357 -6.580 1.00 0.00 H new ATOM 338 N SER A 26 -0.010 -2.120 -8.966 1.00 0.00 N ATOM 339 CA SER A 26 -0.226 -2.266 -10.395 1.00 0.00 C ATOM 340 C SER A 26 1.054 -2.763 -11.070 1.00 0.00 C ATOM 341 O SER A 26 1.006 -3.327 -12.161 1.00 0.00 O ATOM 342 CB SER A 26 -0.678 -0.946 -11.022 1.00 0.00 C ATOM 343 OG SER A 26 -0.243 -0.820 -12.373 1.00 0.00 O ATOM 0 H SER A 26 -0.156 -1.176 -8.607 1.00 0.00 H new ATOM 0 HA SER A 26 -1.018 -2.999 -10.547 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.765 -0.880 -10.984 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.287 -0.114 -10.436 1.00 0.00 H new ATOM 0 HG SER A 26 -0.553 0.035 -12.738 1.00 0.00 H new ATOM 348 N ASP A 27 2.169 -2.534 -10.391 1.00 0.00 N ATOM 349 CA ASP A 27 3.460 -2.951 -10.911 1.00 0.00 C ATOM 350 C ASP A 27 3.726 -4.401 -10.500 1.00 0.00 C ATOM 351 O ASP A 27 4.738 -4.984 -10.889 1.00 0.00 O ATOM 352 CB ASP A 27 4.588 -2.085 -10.346 1.00 0.00 C ATOM 353 CG ASP A 27 4.631 -1.996 -8.819 1.00 0.00 C ATOM 354 OD1 ASP A 27 3.588 -2.013 -8.148 1.00 0.00 O ATOM 355 OD2 ASP A 27 5.814 -1.905 -8.312 1.00 0.00 O ATOM 0 H ASP A 27 2.205 -2.065 -9.486 1.00 0.00 H new ATOM 0 HA ASP A 27 3.436 -2.848 -11.996 1.00 0.00 H new ATOM 0 HB2 ASP A 27 5.541 -2.480 -10.699 1.00 0.00 H new ATOM 0 HB3 ASP A 27 4.491 -1.078 -10.751 1.00 0.00 H new ATOM 360 N ASN A 28 2.801 -4.941 -9.720 1.00 0.00 N ATOM 361 CA ASN A 28 2.924 -6.311 -9.253 1.00 0.00 C ATOM 362 C ASN A 28 3.833 -6.347 -8.023 1.00 0.00 C ATOM 363 O ASN A 28 4.587 -7.300 -7.832 1.00 0.00 O ATOM 364 CB ASN A 28 3.545 -7.206 -10.327 1.00 0.00 C ATOM 365 CG ASN A 28 3.019 -8.639 -10.218 1.00 0.00 C ATOM 366 OD1 ASN A 28 3.593 -9.490 -9.558 1.00 0.00 O ATOM 367 ND2 ASN A 28 1.899 -8.857 -10.901 1.00 0.00 N ATOM 0 H ASN A 28 1.964 -4.455 -9.400 1.00 0.00 H new ATOM 0 HA ASN A 28 1.925 -6.676 -9.013 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.318 -6.806 -11.315 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.630 -7.204 -10.224 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.468 -9.782 -10.893 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.470 -8.100 -11.433 1.00 0.00 H new ATOM 373 N LYS A 29 3.733 -5.296 -7.222 1.00 0.00 N ATOM 374 CA LYS A 29 4.538 -5.196 -6.016 1.00 0.00 C ATOM 375 C LYS A 29 3.755 -5.776 -4.836 1.00 0.00 C ATOM 376 O LYS A 29 2.575 -5.479 -4.663 1.00 0.00 O ATOM 377 CB LYS A 29 4.998 -3.753 -5.798 1.00 0.00 C ATOM 378 CG LYS A 29 6.504 -3.692 -5.534 1.00 0.00 C ATOM 379 CD LYS A 29 6.950 -2.260 -5.233 1.00 0.00 C ATOM 380 CE LYS A 29 8.473 -2.132 -5.312 1.00 0.00 C ATOM 381 NZ LYS A 29 9.094 -2.525 -4.027 1.00 0.00 N ATOM 0 H LYS A 29 3.107 -4.507 -7.384 1.00 0.00 H new ATOM 0 HA LYS A 29 5.449 -5.786 -6.116 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.754 -3.153 -6.675 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.460 -3.319 -4.955 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.756 -4.339 -4.694 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.045 -4.070 -6.402 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.487 -1.574 -5.942 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.608 -1.970 -4.239 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.856 -2.762 -6.115 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.745 -1.105 -5.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.127 -2.432 -4.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.742 -1.907 -3.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.849 -3.512 -3.811 1.00 0.00 H new ATOM 391 N THR A 30 4.446 -6.594 -4.055 1.00 0.00 N ATOM 392 CA THR A 30 3.830 -7.219 -2.896 1.00 0.00 C ATOM 393 C THR A 30 4.128 -6.409 -1.633 1.00 0.00 C ATOM 394 O THR A 30 5.241 -6.455 -1.110 1.00 0.00 O ATOM 395 CB THR A 30 4.323 -8.665 -2.822 1.00 0.00 C ATOM 396 OG1 THR A 30 3.496 -9.362 -3.750 1.00 0.00 O ATOM 397 CG2 THR A 30 4.009 -9.322 -1.477 1.00 0.00 C ATOM 0 H THR A 30 5.425 -6.838 -4.202 1.00 0.00 H new ATOM 0 HA THR A 30 2.744 -7.235 -2.985 1.00 0.00 H new ATOM 0 HB THR A 30 5.399 -8.691 -2.997 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.898 -9.320 -4.643 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.380 -10.347 -1.477 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.492 -8.761 -0.677 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.931 -9.327 -1.317 1.00 0.00 H new ATOM 405 N TYR A 31 3.115 -5.687 -1.178 1.00 0.00 N ATOM 406 CA TYR A 31 3.254 -4.869 0.014 1.00 0.00 C ATOM 407 C TYR A 31 2.819 -5.640 1.262 1.00 0.00 C ATOM 408 O TYR A 31 2.120 -6.647 1.162 1.00 0.00 O ATOM 409 CB TYR A 31 2.321 -3.673 -0.183 1.00 0.00 C ATOM 410 CG TYR A 31 2.543 -2.921 -1.497 1.00 0.00 C ATOM 411 CD1 TYR A 31 3.726 -2.244 -1.713 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.560 -2.920 -2.466 1.00 0.00 C ATOM 413 CE1 TYR A 31 3.935 -1.536 -2.950 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.769 -2.212 -3.703 1.00 0.00 C ATOM 415 CZ TYR A 31 2.946 -1.555 -3.883 1.00 0.00 C ATOM 416 OH TYR A 31 3.143 -0.887 -5.051 1.00 0.00 O ATOM 0 H TYR A 31 2.194 -5.652 -1.614 1.00 0.00 H new ATOM 0 HA TYR A 31 4.293 -4.570 0.154 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.289 -4.020 -0.145 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.455 -2.980 0.648 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.495 -2.245 -0.955 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.634 -3.450 -2.297 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.856 -1.002 -3.132 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.008 -2.203 -4.470 1.00 0.00 H new ATOM 0 HH TYR A 31 3.350 -1.527 -5.763 1.00 0.00 H new ATOM 425 N GLY A 32 3.250 -5.137 2.410 1.00 0.00 N ATOM 426 CA GLY A 32 2.914 -5.766 3.676 1.00 0.00 C ATOM 427 C GLY A 32 1.952 -4.892 4.483 1.00 0.00 C ATOM 428 O GLY A 32 1.362 -5.351 5.460 1.00 0.00 O ATOM 0 H GLY A 32 3.829 -4.301 2.490 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.460 -6.740 3.493 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.823 -5.941 4.252 1.00 0.00 H new ATOM 432 N ASN A 33 1.822 -3.649 4.045 1.00 0.00 N ATOM 433 CA ASN A 33 0.942 -2.707 4.714 1.00 0.00 C ATOM 434 C ASN A 33 0.779 -1.460 3.843 1.00 0.00 C ATOM 435 O ASN A 33 1.310 -1.398 2.735 1.00 0.00 O ATOM 436 CB ASN A 33 1.524 -2.270 6.060 1.00 0.00 C ATOM 437 CG ASN A 33 0.423 -2.130 7.114 1.00 0.00 C ATOM 438 OD1 ASN A 33 -0.518 -2.904 7.172 1.00 0.00 O ATOM 439 ND2 ASN A 33 0.594 -1.103 7.941 1.00 0.00 N ATOM 0 H ASN A 33 2.312 -3.272 3.234 1.00 0.00 H new ATOM 0 HA ASN A 33 -0.016 -3.200 4.878 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.262 -2.999 6.395 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.044 -1.319 5.944 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.086 -0.925 8.680 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.405 -0.494 7.836 1.00 0.00 H new ATOM 445 N LYS A 34 0.041 -0.497 4.376 1.00 0.00 N ATOM 446 CA LYS A 34 -0.199 0.745 3.660 1.00 0.00 C ATOM 447 C LYS A 34 1.076 1.591 3.675 1.00 0.00 C ATOM 448 O LYS A 34 1.314 2.376 2.759 1.00 0.00 O ATOM 449 CB LYS A 34 -1.422 1.465 4.232 1.00 0.00 C ATOM 450 CG LYS A 34 -2.597 0.499 4.401 1.00 0.00 C ATOM 451 CD LYS A 34 -3.445 0.440 3.129 1.00 0.00 C ATOM 452 CE LYS A 34 -4.729 -0.358 3.363 1.00 0.00 C ATOM 453 NZ LYS A 34 -5.914 0.446 2.989 1.00 0.00 N ATOM 0 H LYS A 34 -0.399 -0.552 5.295 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.436 0.544 2.615 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.170 1.909 5.195 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.710 2.282 3.570 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.223 -0.497 4.639 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.216 0.816 5.240 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.694 1.451 2.807 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.869 -0.018 2.325 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.705 -1.276 2.776 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.797 -0.651 4.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.762 0.044 3.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.784 1.427 3.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.030 0.433 1.956 1.00 0.00 H new ATOM 463 N CYS A 35 1.861 1.403 4.726 1.00 0.00 N ATOM 464 CA CYS A 35 3.105 2.140 4.872 1.00 0.00 C ATOM 465 C CYS A 35 4.094 1.624 3.825 1.00 0.00 C ATOM 466 O CYS A 35 4.796 2.410 3.190 1.00 0.00 O ATOM 467 CB CYS A 35 3.665 2.027 6.291 1.00 0.00 C ATOM 468 SG CYS A 35 2.460 2.376 7.623 1.00 0.00 S ATOM 0 H CYS A 35 1.660 0.751 5.484 1.00 0.00 H new ATOM 0 HA CYS A 35 2.924 3.202 4.707 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.059 1.021 6.432 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.505 2.715 6.391 1.00 0.00 H new ATOM 472 N ASN A 36 4.117 0.308 3.676 1.00 0.00 N ATOM 473 CA ASN A 36 5.009 -0.321 2.717 1.00 0.00 C ATOM 474 C ASN A 36 4.595 0.084 1.301 1.00 0.00 C ATOM 475 O ASN A 36 5.447 0.313 0.443 1.00 0.00 O ATOM 476 CB ASN A 36 4.933 -1.846 2.813 1.00 0.00 C ATOM 477 CG ASN A 36 6.332 -2.460 2.906 1.00 0.00 C ATOM 478 OD1 ASN A 36 6.888 -2.950 1.937 1.00 0.00 O ATOM 479 ND2 ASN A 36 6.866 -2.406 4.122 1.00 0.00 N ATOM 0 H ASN A 36 3.532 -0.340 4.203 1.00 0.00 H new ATOM 0 HA ASN A 36 6.026 0.005 2.938 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.348 -2.130 3.688 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.415 -2.244 1.940 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.797 -2.789 4.288 1.00 0.00 H new ATOM 0 HD22 ASN A 36 6.345 -1.981 4.889 1.00 0.00 H new ATOM 485 N PHE A 37 3.288 0.162 1.100 1.00 0.00 N ATOM 486 CA PHE A 37 2.751 0.536 -0.198 1.00 0.00 C ATOM 487 C PHE A 37 3.020 2.012 -0.497 1.00 0.00 C ATOM 488 O PHE A 37 3.398 2.364 -1.614 1.00 0.00 O ATOM 489 CB PHE A 37 1.240 0.306 -0.140 1.00 0.00 C ATOM 490 CG PHE A 37 0.552 0.343 -1.506 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.575 1.482 -2.249 1.00 0.00 C ATOM 492 CD2 PHE A 37 -0.083 -0.764 -1.977 1.00 0.00 C ATOM 493 CE1 PHE A 37 -0.064 1.515 -3.517 1.00 0.00 C ATOM 494 CE2 PHE A 37 -0.722 -0.730 -3.245 1.00 0.00 C ATOM 495 CZ PHE A 37 -0.699 0.409 -3.988 1.00 0.00 C ATOM 0 H PHE A 37 2.585 -0.027 1.814 1.00 0.00 H new ATOM 0 HA PHE A 37 3.222 -0.057 -0.981 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.048 -0.660 0.326 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.792 1.064 0.502 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.079 2.361 -1.875 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.101 -1.668 -1.387 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.045 2.419 -4.107 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.226 -1.609 -3.619 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.185 0.435 -4.952 1.00 0.00 H new ATOM 504 N CYS A 38 2.813 2.836 0.519 1.00 0.00 N ATOM 505 CA CYS A 38 3.028 4.266 0.379 1.00 0.00 C ATOM 506 C CYS A 38 4.529 4.512 0.209 1.00 0.00 C ATOM 507 O CYS A 38 4.934 5.493 -0.413 1.00 0.00 O ATOM 508 CB CYS A 38 2.453 5.044 1.565 1.00 0.00 C ATOM 509 SG CYS A 38 3.255 6.657 1.886 1.00 0.00 S ATOM 0 H CYS A 38 2.498 2.541 1.443 1.00 0.00 H new ATOM 0 HA CYS A 38 2.499 4.631 -0.501 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.390 5.211 1.391 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.537 4.428 2.460 1.00 0.00 H new ATOM 513 N ASN A 39 5.312 3.604 0.773 1.00 0.00 N ATOM 514 CA ASN A 39 6.759 3.710 0.691 1.00 0.00 C ATOM 515 C ASN A 39 7.197 3.550 -0.766 1.00 0.00 C ATOM 516 O ASN A 39 8.016 4.323 -1.261 1.00 0.00 O ATOM 517 CB ASN A 39 7.439 2.613 1.513 1.00 0.00 C ATOM 518 CG ASN A 39 8.935 2.542 1.202 1.00 0.00 C ATOM 519 OD1 ASN A 39 9.558 3.511 0.797 1.00 0.00 O ATOM 520 ND2 ASN A 39 9.475 1.345 1.412 1.00 0.00 N ATOM 0 H ASN A 39 4.972 2.792 1.288 1.00 0.00 H new ATOM 0 HA ASN A 39 7.048 4.685 1.082 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.294 2.807 2.576 1.00 0.00 H new ATOM 0 HB3 ASN A 39 6.973 1.651 1.298 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.468 1.195 1.233 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.896 0.577 1.752 1.00 0.00 H new ATOM 526 N ALA A 40 6.632 2.541 -1.412 1.00 0.00 N ATOM 527 CA ALA A 40 6.953 2.269 -2.803 1.00 0.00 C ATOM 528 C ALA A 40 6.317 3.342 -3.688 1.00 0.00 C ATOM 529 O ALA A 40 6.936 3.813 -4.641 1.00 0.00 O ATOM 530 CB ALA A 40 6.485 0.859 -3.169 1.00 0.00 C ATOM 0 H ALA A 40 5.954 1.902 -0.998 1.00 0.00 H new ATOM 0 HA ALA A 40 8.031 2.306 -2.962 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.726 0.655 -4.212 1.00 0.00 H new ATOM 0 HB2 ALA A 40 6.988 0.132 -2.532 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.407 0.784 -3.024 1.00 0.00 H new ATOM 536 N VAL A 41 5.089 3.698 -3.342 1.00 0.00 N ATOM 537 CA VAL A 41 4.362 4.707 -4.093 1.00 0.00 C ATOM 538 C VAL A 41 5.187 5.995 -4.139 1.00 0.00 C ATOM 539 O VAL A 41 5.297 6.628 -5.188 1.00 0.00 O ATOM 540 CB VAL A 41 2.971 4.909 -3.489 1.00 0.00 C ATOM 541 CG1 VAL A 41 2.444 6.315 -3.783 1.00 0.00 C ATOM 542 CG2 VAL A 41 1.995 3.842 -3.989 1.00 0.00 C ATOM 0 H VAL A 41 4.579 3.305 -2.551 1.00 0.00 H new ATOM 0 HA VAL A 41 4.210 4.381 -5.122 1.00 0.00 H new ATOM 0 HB VAL A 41 3.058 4.803 -2.408 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.454 6.432 -3.343 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.121 7.054 -3.355 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.381 6.462 -4.861 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.014 4.009 -3.544 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.916 3.901 -5.075 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.359 2.854 -3.705 1.00 0.00 H new ATOM 552 N VAL A 42 5.745 6.344 -2.989 1.00 0.00 N ATOM 553 CA VAL A 42 6.556 7.545 -2.885 1.00 0.00 C ATOM 554 C VAL A 42 7.740 7.440 -3.848 1.00 0.00 C ATOM 555 O VAL A 42 8.131 8.428 -4.468 1.00 0.00 O ATOM 556 CB VAL A 42 6.984 7.762 -1.433 1.00 0.00 C ATOM 557 CG1 VAL A 42 8.446 7.362 -1.226 1.00 0.00 C ATOM 558 CG2 VAL A 42 6.747 9.211 -1.002 1.00 0.00 C ATOM 0 H VAL A 42 5.651 5.816 -2.121 1.00 0.00 H new ATOM 0 HA VAL A 42 5.978 8.423 -3.174 1.00 0.00 H new ATOM 0 HB VAL A 42 6.368 7.120 -0.804 1.00 0.00 H new ATOM 0 HG11 VAL A 42 8.724 7.526 -0.185 1.00 0.00 H new ATOM 0 HG12 VAL A 42 8.573 6.308 -1.474 1.00 0.00 H new ATOM 0 HG13 VAL A 42 9.083 7.966 -1.872 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.060 9.338 0.034 1.00 0.00 H new ATOM 0 HG22 VAL A 42 7.325 9.880 -1.640 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.687 9.449 -1.093 1.00 0.00 H new ATOM 568 N GLU A 43 8.279 6.233 -3.944 1.00 0.00 N ATOM 569 CA GLU A 43 9.411 5.986 -4.821 1.00 0.00 C ATOM 570 C GLU A 43 8.975 6.068 -6.286 1.00 0.00 C ATOM 571 O GLU A 43 9.809 6.215 -7.178 1.00 0.00 O ATOM 572 CB GLU A 43 10.057 4.633 -4.516 1.00 0.00 C ATOM 573 CG GLU A 43 11.420 4.510 -5.199 1.00 0.00 C ATOM 574 CD GLU A 43 11.543 3.177 -5.940 1.00 0.00 C ATOM 575 OE1 GLU A 43 11.118 2.136 -5.418 1.00 0.00 O ATOM 576 OE2 GLU A 43 12.102 3.248 -7.101 1.00 0.00 O ATOM 0 H GLU A 43 7.953 5.416 -3.429 1.00 0.00 H new ATOM 0 HA GLU A 43 10.160 6.757 -4.641 1.00 0.00 H new ATOM 0 HB2 GLU A 43 10.174 4.517 -3.439 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.403 3.829 -4.854 1.00 0.00 H new ATOM 0 HG2 GLU A 43 11.555 5.334 -5.900 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.212 4.591 -4.455 1.00 0.00 H new ATOM 582 N SER A 44 7.670 5.968 -6.488 1.00 0.00 N ATOM 583 CA SER A 44 7.113 6.029 -7.829 1.00 0.00 C ATOM 584 C SER A 44 6.740 7.471 -8.176 1.00 0.00 C ATOM 585 O SER A 44 6.514 7.795 -9.341 1.00 0.00 O ATOM 586 CB SER A 44 5.891 5.118 -7.959 1.00 0.00 C ATOM 587 OG SER A 44 6.220 3.865 -8.552 1.00 0.00 O ATOM 0 H SER A 44 6.982 5.845 -5.745 1.00 0.00 H new ATOM 0 HA SER A 44 7.870 5.678 -8.530 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.458 4.950 -6.973 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.130 5.615 -8.561 1.00 0.00 H new ATOM 0 HG SER A 44 5.615 3.690 -9.303 1.00 0.00 H new ATOM 592 N ASN A 45 6.686 8.300 -7.143 1.00 0.00 N ATOM 593 CA ASN A 45 6.344 9.700 -7.324 1.00 0.00 C ATOM 594 C ASN A 45 4.826 9.866 -7.229 1.00 0.00 C ATOM 595 O ASN A 45 4.304 10.963 -7.426 1.00 0.00 O ATOM 596 CB ASN A 45 6.790 10.203 -8.698 1.00 0.00 C ATOM 597 CG ASN A 45 7.119 11.697 -8.656 1.00 0.00 C ATOM 598 OD1 ASN A 45 6.286 12.550 -8.914 1.00 0.00 O ATOM 599 ND2 ASN A 45 8.376 11.964 -8.316 1.00 0.00 N ATOM 0 H ASN A 45 6.874 8.028 -6.178 1.00 0.00 H new ATOM 0 HA ASN A 45 6.851 10.274 -6.548 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.666 9.643 -9.027 1.00 0.00 H new ATOM 0 HB3 ASN A 45 6.002 10.021 -9.429 1.00 0.00 H new ATOM 0 HD21 ASN A 45 8.694 12.931 -8.258 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.022 11.202 -8.113 1.00 0.00 H new ATOM 605 N GLY A 46 4.160 8.761 -6.929 1.00 0.00 N ATOM 606 CA GLY A 46 2.712 8.770 -6.806 1.00 0.00 C ATOM 607 C GLY A 46 2.051 8.200 -8.063 1.00 0.00 C ATOM 608 O GLY A 46 0.866 8.425 -8.302 1.00 0.00 O ATOM 0 H GLY A 46 4.596 7.853 -6.767 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.414 8.184 -5.937 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.364 9.789 -6.638 1.00 0.00 H new ATOM 612 N THR A 47 2.847 7.473 -8.833 1.00 0.00 N ATOM 613 CA THR A 47 2.355 6.869 -10.059 1.00 0.00 C ATOM 614 C THR A 47 1.893 5.434 -9.799 1.00 0.00 C ATOM 615 O THR A 47 0.963 4.950 -10.442 1.00 0.00 O ATOM 616 CB THR A 47 3.459 6.971 -11.113 1.00 0.00 C ATOM 617 OG1 THR A 47 4.660 6.737 -10.381 1.00 0.00 O ATOM 618 CG2 THR A 47 3.623 8.392 -11.654 1.00 0.00 C ATOM 0 H THR A 47 3.830 7.289 -8.631 1.00 0.00 H new ATOM 0 HA THR A 47 1.478 7.396 -10.435 1.00 0.00 H new ATOM 0 HB THR A 47 3.238 6.293 -11.937 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.156 7.577 -10.289 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.419 8.408 -12.398 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.689 8.716 -12.114 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.877 9.066 -10.836 1.00 0.00 H new ATOM 626 N LEU A 48 2.565 4.793 -8.853 1.00 0.00 N ATOM 627 CA LEU A 48 2.236 3.422 -8.500 1.00 0.00 C ATOM 628 C LEU A 48 0.790 3.362 -8.003 1.00 0.00 C ATOM 629 O LEU A 48 0.345 4.242 -7.268 1.00 0.00 O ATOM 630 CB LEU A 48 3.253 2.867 -7.501 1.00 0.00 C ATOM 631 CG LEU A 48 3.060 1.407 -7.088 1.00 0.00 C ATOM 632 CD1 LEU A 48 4.398 0.756 -6.734 1.00 0.00 C ATOM 633 CD2 LEU A 48 2.045 1.289 -5.949 1.00 0.00 C ATOM 0 H LEU A 48 3.335 5.198 -8.321 1.00 0.00 H new ATOM 0 HA LEU A 48 2.300 2.777 -9.376 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.249 2.974 -7.930 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.225 3.485 -6.603 1.00 0.00 H new ATOM 0 HG LEU A 48 2.653 0.862 -7.939 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.232 -0.282 -6.444 1.00 0.00 H new ATOM 0 HD12 LEU A 48 5.059 0.790 -7.600 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.857 1.295 -5.906 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.926 0.241 -5.675 1.00 0.00 H new ATOM 0 HD22 LEU A 48 2.400 1.852 -5.086 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.085 1.690 -6.274 1.00 0.00 H new ATOM 644 N THR A 49 0.097 2.314 -8.424 1.00 0.00 N ATOM 645 CA THR A 49 -1.290 2.127 -8.030 1.00 0.00 C ATOM 646 C THR A 49 -1.467 0.783 -7.322 1.00 0.00 C ATOM 647 O THR A 49 -0.533 -0.016 -7.256 1.00 0.00 O ATOM 648 CB THR A 49 -2.160 2.275 -9.280 1.00 0.00 C ATOM 649 OG1 THR A 49 -2.112 0.988 -9.890 1.00 0.00 O ATOM 650 CG2 THR A 49 -1.535 3.204 -10.323 1.00 0.00 C ATOM 0 H THR A 49 0.469 1.586 -9.034 1.00 0.00 H new ATOM 0 HA THR A 49 -1.601 2.882 -7.308 1.00 0.00 H new ATOM 0 HB THR A 49 -3.141 2.656 -8.996 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.772 0.944 -10.613 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.193 3.274 -11.189 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.397 4.195 -9.891 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.569 2.806 -10.633 1.00 0.00 H new ATOM 658 N LEU A 50 -2.671 0.574 -6.810 1.00 0.00 N ATOM 659 CA LEU A 50 -2.982 -0.660 -6.109 1.00 0.00 C ATOM 660 C LEU A 50 -3.781 -1.580 -7.034 1.00 0.00 C ATOM 661 O LEU A 50 -4.936 -1.298 -7.349 1.00 0.00 O ATOM 662 CB LEU A 50 -3.684 -0.361 -4.783 1.00 0.00 C ATOM 663 CG LEU A 50 -3.877 -1.552 -3.842 1.00 0.00 C ATOM 664 CD1 LEU A 50 -3.767 -1.118 -2.379 1.00 0.00 C ATOM 665 CD2 LEU A 50 -5.198 -2.269 -4.129 1.00 0.00 C ATOM 0 H LEU A 50 -3.443 1.239 -6.867 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.066 -1.189 -5.846 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.113 0.403 -4.257 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.663 0.066 -5.001 1.00 0.00 H new ATOM 0 HG LEU A 50 -3.075 -2.267 -4.027 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.908 -1.983 -1.731 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.782 -0.688 -2.200 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.533 -0.373 -2.162 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -5.311 -3.111 -3.446 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -6.027 -1.575 -3.989 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.199 -2.632 -5.157 1.00 0.00 H new ATOM 676 N SER A 51 -3.134 -2.661 -7.444 1.00 0.00 N ATOM 677 CA SER A 51 -3.770 -3.624 -8.327 1.00 0.00 C ATOM 678 C SER A 51 -4.881 -4.364 -7.580 1.00 0.00 C ATOM 679 O SER A 51 -5.947 -4.619 -8.139 1.00 0.00 O ATOM 680 CB SER A 51 -2.750 -4.619 -8.884 1.00 0.00 C ATOM 681 OG SER A 51 -3.012 -4.947 -10.245 1.00 0.00 O ATOM 0 H SER A 51 -2.176 -2.891 -7.181 1.00 0.00 H new ATOM 0 HA SER A 51 -4.204 -3.083 -9.168 1.00 0.00 H new ATOM 0 HB2 SER A 51 -1.749 -4.197 -8.799 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.765 -5.528 -8.283 1.00 0.00 H new ATOM 0 HG SER A 51 -2.338 -5.583 -10.564 1.00 0.00 H new ATOM 686 N HIS A 52 -4.594 -4.690 -6.329 1.00 0.00 N ATOM 687 CA HIS A 52 -5.555 -5.396 -5.499 1.00 0.00 C ATOM 688 C HIS A 52 -4.998 -5.548 -4.083 1.00 0.00 C ATOM 689 O HIS A 52 -3.872 -5.136 -3.807 1.00 0.00 O ATOM 690 CB HIS A 52 -5.938 -6.736 -6.132 1.00 0.00 C ATOM 691 CG HIS A 52 -4.806 -7.733 -6.192 1.00 0.00 C ATOM 692 ND1 HIS A 52 -4.617 -8.711 -5.231 1.00 0.00 N ATOM 693 CD2 HIS A 52 -3.806 -7.893 -7.106 1.00 0.00 C ATOM 694 CE1 HIS A 52 -3.549 -9.422 -5.562 1.00 0.00 C ATOM 695 NE2 HIS A 52 -3.047 -8.913 -6.724 1.00 0.00 N ATOM 0 H HIS A 52 -3.709 -4.478 -5.869 1.00 0.00 H new ATOM 0 HA HIS A 52 -6.475 -4.816 -5.429 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -6.762 -7.171 -5.566 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.305 -6.557 -7.143 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -5.201 -8.859 -4.408 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.657 -7.292 -7.991 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -3.147 -10.258 -5.009 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.224 -9.259 -7.218 1.00 0.00 H new ATOM 703 N PHE A 53 -5.811 -6.141 -3.221 1.00 0.00 N ATOM 704 CA PHE A 53 -5.413 -6.352 -1.840 1.00 0.00 C ATOM 705 C PHE A 53 -4.746 -7.718 -1.664 1.00 0.00 C ATOM 706 O PHE A 53 -4.684 -8.508 -2.605 1.00 0.00 O ATOM 707 CB PHE A 53 -6.689 -6.309 -0.996 1.00 0.00 C ATOM 708 CG PHE A 53 -6.989 -4.935 -0.393 1.00 0.00 C ATOM 709 CD1 PHE A 53 -7.651 -4.001 -1.126 1.00 0.00 C ATOM 710 CD2 PHE A 53 -6.594 -4.648 0.876 1.00 0.00 C ATOM 711 CE1 PHE A 53 -7.930 -2.726 -0.567 1.00 0.00 C ATOM 712 CE2 PHE A 53 -6.873 -3.373 1.436 1.00 0.00 C ATOM 713 CZ PHE A 53 -7.535 -2.439 0.702 1.00 0.00 C ATOM 0 H PHE A 53 -6.744 -6.482 -3.453 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.698 -5.587 -1.538 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -7.532 -6.615 -1.615 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.604 -7.038 -0.190 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.965 -4.229 -2.134 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -6.068 -5.390 1.458 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.456 -1.984 -1.150 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.560 -3.145 2.444 1.00 0.00 H new ATOM 0 HZ PHE A 53 -7.747 -1.469 1.127 1.00 0.00 H new ATOM 722 N GLY A 54 -4.263 -7.954 -0.453 1.00 0.00 N ATOM 723 CA GLY A 54 -3.603 -9.210 -0.142 1.00 0.00 C ATOM 724 C GLY A 54 -2.211 -9.269 -0.775 1.00 0.00 C ATOM 725 O GLY A 54 -1.559 -8.240 -0.947 1.00 0.00 O ATOM 0 H GLY A 54 -4.316 -7.296 0.325 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -3.520 -9.324 0.939 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.207 -10.042 -0.504 1.00 0.00 H new ATOM 729 N LYS A 55 -1.797 -10.484 -1.104 1.00 0.00 N ATOM 730 CA LYS A 55 -0.495 -10.690 -1.715 1.00 0.00 C ATOM 731 C LYS A 55 -0.658 -10.797 -3.232 1.00 0.00 C ATOM 732 O LYS A 55 -1.680 -11.280 -3.718 1.00 0.00 O ATOM 733 CB LYS A 55 0.206 -11.896 -1.086 1.00 0.00 C ATOM 734 CG LYS A 55 -0.623 -13.169 -1.268 1.00 0.00 C ATOM 735 CD LYS A 55 -1.594 -13.362 -0.101 1.00 0.00 C ATOM 736 CE LYS A 55 -1.392 -14.726 0.561 1.00 0.00 C ATOM 737 NZ LYS A 55 -2.351 -14.910 1.673 1.00 0.00 N ATOM 0 H LYS A 55 -2.340 -11.335 -0.959 1.00 0.00 H new ATOM 0 HA LYS A 55 0.154 -9.836 -1.524 1.00 0.00 H new ATOM 0 HB2 LYS A 55 1.187 -12.029 -1.541 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.369 -11.713 -0.024 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.179 -13.114 -2.204 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.039 -14.031 -1.341 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.446 -12.571 0.635 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.620 -13.276 -0.459 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.525 -15.518 -0.176 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.372 -14.807 0.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.200 -15.841 2.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.205 -14.165 2.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.323 -14.853 1.306 1.00 0.00 H new ATOM 747 N CYS A 56 0.364 -10.337 -3.939 1.00 0.00 N ATOM 748 CA CYS A 56 0.346 -10.374 -5.391 1.00 0.00 C ATOM 749 C CYS A 56 0.400 -11.837 -5.835 1.00 0.00 C ATOM 750 O CYS A 56 1.108 -12.646 -5.236 1.00 0.00 O ATOM 751 CB CYS A 56 1.489 -9.553 -5.992 1.00 0.00 C ATOM 752 SG CYS A 56 1.012 -8.495 -7.407 1.00 0.00 S ATOM 0 H CYS A 56 1.210 -9.937 -3.533 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.574 -9.918 -5.757 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.914 -8.922 -5.211 1.00 0.00 H new ATOM 0 HB3 CYS A 56 2.276 -10.234 -6.315 1.00 0.00 H new