USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 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= 0.00486 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.554 F(o=-4.2!,f=-0.55) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -56:sc= 1.6 USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.0141 K(o=-0.014,f=-1.6!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.156 X(o=-0.16,f=-0.47) USER MOD Single : A 30 LYS NZ :NH3+ 141:sc= -1.35 (180deg=-3.61!) USER MOD Single : A 31 THR OG1 : rot 2:sc= 1.23 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 130:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 47 N ILE A 4 -3.908 -5.998 0.776 1.00 0.00 N ATOM 48 CA ILE A 4 -3.167 -5.556 1.948 1.00 0.00 C ATOM 49 C ILE A 4 -4.066 -4.675 2.810 1.00 0.00 C ATOM 50 O ILE A 4 -4.265 -3.500 2.513 1.00 0.00 O ATOM 51 CB ILE A 4 -1.889 -4.776 1.535 1.00 0.00 C ATOM 52 CG1 ILE A 4 -0.954 -5.686 0.728 1.00 0.00 C ATOM 53 CG2 ILE A 4 -1.164 -4.211 2.757 1.00 0.00 C ATOM 54 CD1 ILE A 4 0.281 -4.984 0.203 1.00 0.00 C ATOM 0 HA ILE A 4 -2.856 -6.431 2.519 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.191 -3.935 0.911 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.646 -6.522 1.356 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.507 -6.105 -0.113 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.274 -3.671 2.434 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -1.827 -3.531 3.292 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.873 -5.028 3.417 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.892 -5.692 -0.357 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -0.017 -4.165 -0.452 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.858 -4.589 1.039 1.00 0.00 H new ATOM 66 N ARG A 5 -4.637 -5.258 3.858 1.00 0.00 N ATOM 67 CA ARG A 5 -5.558 -4.531 4.725 1.00 0.00 C ATOM 68 C ARG A 5 -4.837 -3.415 5.464 1.00 0.00 C ATOM 69 O ARG A 5 -3.748 -3.619 6.001 1.00 0.00 O ATOM 70 CB ARG A 5 -6.228 -5.484 5.713 1.00 0.00 C ATOM 71 CG ARG A 5 -7.188 -6.451 5.046 1.00 0.00 C ATOM 72 CD ARG A 5 -8.379 -5.720 4.447 1.00 0.00 C ATOM 73 NE ARG A 5 -9.175 -6.584 3.575 1.00 0.00 N ATOM 74 CZ ARG A 5 -10.507 -6.584 3.545 1.00 0.00 C ATOM 75 NH1 ARG A 5 -11.195 -5.891 4.446 1.00 0.00 N ATOM 76 NH2 ARG A 5 -11.153 -7.303 2.636 1.00 0.00 N ATOM 0 H ARG A 5 -4.479 -6.229 4.128 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.330 -4.081 4.101 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.460 -6.049 6.241 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.768 -4.903 6.461 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.667 -7.004 4.264 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.536 -7.182 5.775 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.009 -5.337 5.249 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.027 -4.859 3.879 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.681 -7.224 2.953 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.703 -5.357 5.163 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.215 -5.893 4.421 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.630 -7.857 1.958 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.173 -7.301 2.615 1.00 0.00 H new ATOM 90 N CYS A 6 -5.445 -2.239 5.479 1.00 0.00 N ATOM 91 CA CYS A 6 -4.814 -1.066 6.052 1.00 0.00 C ATOM 92 C CYS A 6 -5.786 -0.237 6.875 1.00 0.00 C ATOM 93 O CYS A 6 -7.007 -0.347 6.730 1.00 0.00 O ATOM 94 CB CYS A 6 -4.232 -0.199 4.941 1.00 0.00 C ATOM 95 SG CYS A 6 -5.380 0.089 3.548 1.00 0.00 S ATOM 0 H CYS A 6 -6.377 -2.074 5.099 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.023 -1.414 6.716 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.937 0.763 5.361 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.327 -0.672 4.561 1.00 0.00 H new ATOM 100 N GLY A 7 -5.226 0.579 7.749 1.00 0.00 N ATOM 101 CA GLY A 7 -6.005 1.551 8.481 1.00 0.00 C ATOM 102 C GLY A 7 -5.516 2.958 8.209 1.00 0.00 C ATOM 103 O GLY A 7 -5.466 3.799 9.111 1.00 0.00 O ATOM 0 H GLY A 7 -4.230 0.585 7.967 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.055 1.467 8.200 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.943 1.341 9.549 1.00 0.00 H new ATOM 107 N GLY A 8 -5.137 3.209 6.960 1.00 0.00 N ATOM 108 CA GLY A 8 -4.630 4.512 6.578 1.00 0.00 C ATOM 109 C GLY A 8 -3.541 4.413 5.531 1.00 0.00 C ATOM 110 O GLY A 8 -2.976 3.341 5.323 1.00 0.00 O ATOM 0 H GLY A 8 -5.173 2.528 6.202 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.448 5.121 6.193 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.240 5.022 7.459 1.00 0.00 H new ATOM 114 N SER A 9 -3.250 5.522 4.863 1.00 0.00 N ATOM 115 CA SER A 9 -2.168 5.564 3.887 1.00 0.00 C ATOM 116 C SER A 9 -0.826 5.346 4.580 1.00 0.00 C ATOM 117 O SER A 9 0.070 4.697 4.037 1.00 0.00 O ATOM 118 CB SER A 9 -2.183 6.896 3.135 1.00 0.00 C ATOM 119 OG SER A 9 -2.296 7.988 4.034 1.00 0.00 O ATOM 0 H SER A 9 -3.748 6.405 4.979 1.00 0.00 H new ATOM 0 HA SER A 9 -2.314 4.763 3.163 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.270 6.997 2.549 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.016 6.911 2.432 1.00 0.00 H new ATOM 0 HG SER A 9 -2.302 8.828 3.529 1.00 0.00 H new ATOM 125 N ARG A 10 -0.716 5.862 5.803 1.00 0.00 N ATOM 126 CA ARG A 10 0.482 5.688 6.621 1.00 0.00 C ATOM 127 C ARG A 10 0.653 4.232 7.031 1.00 0.00 C ATOM 128 O ARG A 10 1.723 3.816 7.470 1.00 0.00 O ATOM 129 CB ARG A 10 0.393 6.555 7.873 1.00 0.00 C ATOM 130 CG ARG A 10 0.465 8.046 7.609 1.00 0.00 C ATOM 131 CD ARG A 10 0.035 8.843 8.832 1.00 0.00 C ATOM 132 NE ARG A 10 0.535 8.263 10.081 1.00 0.00 N ATOM 133 CZ ARG A 10 0.618 8.929 11.233 1.00 0.00 C ATOM 134 NH1 ARG A 10 0.362 10.229 11.277 1.00 0.00 N ATOM 135 NH2 ARG A 10 0.987 8.299 12.341 1.00 0.00 N ATOM 0 H ARG A 10 -1.450 6.409 6.252 1.00 0.00 H new ATOM 0 HA ARG A 10 1.343 5.990 6.025 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.542 6.334 8.387 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.202 6.279 8.550 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.483 8.320 7.333 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.174 8.300 6.763 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.396 9.867 8.740 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.053 8.891 8.867 1.00 0.00 H new ATOM 0 HE ARG A 10 0.838 7.289 10.068 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.100 10.726 10.426 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.427 10.732 12.162 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.208 7.304 12.312 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.050 8.810 13.221 1.00 0.00 H new ATOM 149 N ASP A 11 -0.410 3.464 6.874 1.00 0.00 N ATOM 150 CA ASP A 11 -0.426 2.069 7.288 1.00 0.00 C ATOM 151 C ASP A 11 -0.068 1.176 6.099 1.00 0.00 C ATOM 152 O ASP A 11 0.047 -0.043 6.219 1.00 0.00 O ATOM 153 CB ASP A 11 -1.814 1.734 7.852 1.00 0.00 C ATOM 154 CG ASP A 11 -1.888 0.377 8.527 1.00 0.00 C ATOM 155 OD1 ASP A 11 -1.246 0.195 9.587 1.00 0.00 O ATOM 156 OD2 ASP A 11 -2.630 -0.491 8.038 1.00 0.00 O ATOM 0 H ASP A 11 -1.284 3.786 6.458 1.00 0.00 H new ATOM 0 HA ASP A 11 0.314 1.893 8.068 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.100 2.503 8.570 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.543 1.767 7.042 1.00 0.00 H new ATOM 161 N CYS A 12 0.134 1.817 4.952 1.00 0.00 N ATOM 162 CA CYS A 12 0.460 1.117 3.715 1.00 0.00 C ATOM 163 C CYS A 12 1.911 1.325 3.312 1.00 0.00 C ATOM 164 O CYS A 12 2.429 0.623 2.442 1.00 0.00 O ATOM 165 CB CYS A 12 -0.432 1.611 2.586 1.00 0.00 C ATOM 166 SG CYS A 12 -2.171 1.133 2.761 1.00 0.00 S ATOM 0 H CYS A 12 0.077 2.831 4.854 1.00 0.00 H new ATOM 0 HA CYS A 12 0.297 0.054 3.894 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.368 2.698 2.534 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.052 1.224 1.640 1.00 0.00 H new ATOM 171 N TYR A 13 2.564 2.291 3.935 1.00 0.00 N ATOM 172 CA TYR A 13 3.926 2.626 3.560 1.00 0.00 C ATOM 173 C TYR A 13 4.854 1.459 3.812 1.00 0.00 C ATOM 174 O TYR A 13 5.503 0.998 2.891 1.00 0.00 O ATOM 175 CB TYR A 13 4.420 3.868 4.294 1.00 0.00 C ATOM 176 CG TYR A 13 3.622 5.112 3.976 1.00 0.00 C ATOM 177 CD1 TYR A 13 3.049 5.287 2.722 1.00 0.00 C ATOM 178 CD2 TYR A 13 3.440 6.111 4.926 1.00 0.00 C ATOM 179 CE1 TYR A 13 2.322 6.419 2.424 1.00 0.00 C ATOM 180 CE2 TYR A 13 2.712 7.248 4.632 1.00 0.00 C ATOM 181 CZ TYR A 13 2.156 7.396 3.380 1.00 0.00 C ATOM 182 OH TYR A 13 1.430 8.525 3.080 1.00 0.00 O ATOM 0 H TYR A 13 2.178 2.852 4.695 1.00 0.00 H new ATOM 0 HA TYR A 13 3.927 2.847 2.493 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.381 3.685 5.368 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.465 4.041 4.037 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.176 4.523 1.969 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.874 5.996 5.908 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.884 6.539 1.444 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.580 8.016 5.379 1.00 0.00 H new ATOM 0 HH TYR A 13 1.406 9.116 3.862 1.00 0.00 H new ATOM 192 N ARG A 14 4.887 0.957 5.040 1.00 0.00 N ATOM 193 CA ARG A 14 5.796 -0.131 5.388 1.00 0.00 C ATOM 194 C ARG A 14 5.696 -1.299 4.400 1.00 0.00 C ATOM 195 O ARG A 14 6.702 -1.654 3.795 1.00 0.00 O ATOM 196 CB ARG A 14 5.569 -0.620 6.821 1.00 0.00 C ATOM 197 CG ARG A 14 6.411 -1.832 7.191 1.00 0.00 C ATOM 198 CD ARG A 14 7.898 -1.564 7.050 1.00 0.00 C ATOM 199 NE ARG A 14 8.690 -2.652 7.623 1.00 0.00 N ATOM 200 CZ ARG A 14 10.007 -2.606 7.816 1.00 0.00 C ATOM 201 NH1 ARG A 14 10.704 -1.542 7.432 1.00 0.00 N ATOM 202 NH2 ARG A 14 10.627 -3.632 8.389 1.00 0.00 N ATOM 0 H ARG A 14 4.300 1.282 5.808 1.00 0.00 H new ATOM 0 HA ARG A 14 6.806 0.275 5.324 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.792 0.192 7.513 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.515 -0.867 6.949 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.192 -2.124 8.218 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.133 -2.673 6.555 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.150 -1.444 5.996 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.150 -0.627 7.547 1.00 0.00 H new ATOM 0 HE ARG A 14 8.200 -3.505 7.893 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.231 -0.756 6.987 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.712 -1.512 7.582 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.094 -4.452 8.680 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.636 -3.600 8.538 1.00 0.00 H new ATOM 216 N PRO A 15 4.506 -1.911 4.194 1.00 0.00 N ATOM 217 CA PRO A 15 4.378 -3.034 3.265 1.00 0.00 C ATOM 218 C PRO A 15 4.837 -2.668 1.855 1.00 0.00 C ATOM 219 O PRO A 15 5.775 -3.259 1.333 1.00 0.00 O ATOM 220 CB PRO A 15 2.879 -3.376 3.275 1.00 0.00 C ATOM 221 CG PRO A 15 2.204 -2.206 3.908 1.00 0.00 C ATOM 222 CD PRO A 15 3.217 -1.579 4.828 1.00 0.00 C ATOM 0 HA PRO A 15 5.005 -3.873 3.566 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.508 -3.542 2.264 1.00 0.00 H new ATOM 0 HB3 PRO A 15 2.689 -4.290 3.838 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.872 -1.494 3.153 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.319 -2.520 4.461 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.074 -0.501 4.908 1.00 0.00 H new ATOM 0 HD3 PRO A 15 3.149 -1.985 5.837 1.00 0.00 H new ATOM 230 N CYS A 16 4.213 -1.661 1.262 1.00 0.00 N ATOM 231 CA CYS A 16 4.489 -1.317 -0.127 1.00 0.00 C ATOM 232 C CYS A 16 5.926 -0.818 -0.305 1.00 0.00 C ATOM 233 O CYS A 16 6.579 -1.136 -1.300 1.00 0.00 O ATOM 234 CB CYS A 16 3.487 -0.275 -0.624 1.00 0.00 C ATOM 235 SG CYS A 16 1.745 -0.733 -0.331 1.00 0.00 S ATOM 0 H CYS A 16 3.516 -1.070 1.716 1.00 0.00 H new ATOM 0 HA CYS A 16 4.380 -2.221 -0.727 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.691 0.676 -0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.638 -0.120 -1.692 1.00 0.00 H new ATOM 240 N GLN A 17 6.426 -0.066 0.672 1.00 0.00 N ATOM 241 CA GLN A 17 7.787 0.464 0.615 1.00 0.00 C ATOM 242 C GLN A 17 8.800 -0.668 0.772 1.00 0.00 C ATOM 243 O GLN A 17 9.823 -0.693 0.092 1.00 0.00 O ATOM 244 CB GLN A 17 8.009 1.514 1.714 1.00 0.00 C ATOM 245 CG GLN A 17 9.295 2.296 1.563 1.00 0.00 C ATOM 246 CD GLN A 17 9.587 3.168 2.766 1.00 0.00 C ATOM 247 OE1 GLN A 17 9.115 4.405 2.734 1.00 0.00 O flip ATOM 248 NE2 GLN A 17 10.236 2.734 3.717 1.00 0.00 N flip ATOM 0 H GLN A 17 5.910 0.191 1.513 1.00 0.00 H new ATOM 0 HA GLN A 17 7.927 0.940 -0.356 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.170 2.210 1.713 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.009 1.016 2.684 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.122 1.603 1.411 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.234 2.920 0.672 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.582 1.775 3.703 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.428 3.334 4.519 1.00 0.00 H new ATOM 257 N LYS A 18 8.497 -1.608 1.665 1.00 0.00 N ATOM 258 CA LYS A 18 9.367 -2.750 1.926 1.00 0.00 C ATOM 259 C LYS A 18 9.429 -3.679 0.715 1.00 0.00 C ATOM 260 O LYS A 18 10.454 -4.310 0.446 1.00 0.00 O ATOM 261 CB LYS A 18 8.862 -3.517 3.158 1.00 0.00 C ATOM 262 CG LYS A 18 9.566 -4.839 3.417 1.00 0.00 C ATOM 263 CD LYS A 18 11.055 -4.653 3.647 1.00 0.00 C ATOM 264 CE LYS A 18 11.742 -5.984 3.891 1.00 0.00 C ATOM 265 NZ LYS A 18 13.219 -5.840 3.927 1.00 0.00 N ATOM 0 H LYS A 18 7.645 -1.599 2.225 1.00 0.00 H new ATOM 0 HA LYS A 18 10.374 -2.380 2.119 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.977 -2.882 4.036 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.795 -3.706 3.039 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.122 -5.322 4.287 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.410 -5.505 2.569 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.501 -4.164 2.781 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.215 -3.996 4.502 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.394 -6.406 4.834 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.464 -6.687 3.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.654 -6.769 4.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.553 -5.461 3.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.486 -5.189 4.693 1.00 0.00 H new ATOM 279 N ARG A 19 8.328 -3.755 -0.016 1.00 0.00 N ATOM 280 CA ARG A 19 8.209 -4.683 -1.130 1.00 0.00 C ATOM 281 C ARG A 19 8.735 -4.080 -2.428 1.00 0.00 C ATOM 282 O ARG A 19 9.507 -4.717 -3.144 1.00 0.00 O ATOM 283 CB ARG A 19 6.748 -5.100 -1.305 1.00 0.00 C ATOM 284 CG ARG A 19 6.146 -5.734 -0.061 1.00 0.00 C ATOM 285 CD ARG A 19 4.659 -5.987 -0.234 1.00 0.00 C ATOM 286 NE ARG A 19 4.390 -6.933 -1.315 1.00 0.00 N ATOM 287 CZ ARG A 19 3.370 -7.784 -1.326 1.00 0.00 C ATOM 288 NH1 ARG A 19 2.526 -7.834 -0.302 1.00 0.00 N ATOM 289 NH2 ARG A 19 3.205 -8.598 -2.363 1.00 0.00 N ATOM 0 H ARG A 19 7.500 -3.182 0.143 1.00 0.00 H new ATOM 0 HA ARG A 19 8.817 -5.558 -0.900 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.159 -4.225 -1.579 1.00 0.00 H new ATOM 0 HB3 ARG A 19 6.676 -5.805 -2.134 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.654 -6.674 0.153 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.308 -5.082 0.797 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.245 -6.373 0.698 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.152 -5.045 -0.441 1.00 0.00 H new ATOM 0 HE ARG A 19 5.026 -6.940 -2.112 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.659 -7.217 0.499 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.745 -8.490 -0.317 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.860 -8.567 -3.145 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.424 -9.254 -2.377 1.00 0.00 H new ATOM 303 N THR A 20 8.318 -2.855 -2.731 1.00 0.00 N ATOM 304 CA THR A 20 8.643 -2.241 -4.013 1.00 0.00 C ATOM 305 C THR A 20 9.893 -1.368 -3.921 1.00 0.00 C ATOM 306 O THR A 20 10.599 -1.165 -4.911 1.00 0.00 O ATOM 307 CB THR A 20 7.472 -1.379 -4.526 1.00 0.00 C ATOM 308 OG1 THR A 20 7.317 -0.217 -3.697 1.00 0.00 O ATOM 309 CG2 THR A 20 6.173 -2.176 -4.530 1.00 0.00 C ATOM 0 H THR A 20 7.758 -2.271 -2.110 1.00 0.00 H new ATOM 0 HA THR A 20 8.832 -3.057 -4.711 1.00 0.00 H new ATOM 0 HB THR A 20 7.698 -1.072 -5.547 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.201 -0.494 -2.764 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.361 -1.547 -4.896 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.281 -3.044 -5.180 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.947 -2.508 -3.517 1.00 0.00 H new ATOM 317 N GLY A 21 10.161 -0.853 -2.728 1.00 0.00 N ATOM 318 CA GLY A 21 11.270 0.060 -2.544 1.00 0.00 C ATOM 319 C GLY A 21 10.807 1.502 -2.461 1.00 0.00 C ATOM 320 O GLY A 21 11.573 2.388 -2.080 1.00 0.00 O ATOM 0 H GLY A 21 9.627 -1.053 -1.882 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.808 -0.202 -1.633 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.971 -0.049 -3.371 1.00 0.00 H new ATOM 324 N CYS A 22 9.546 1.737 -2.805 1.00 0.00 N ATOM 325 CA CYS A 22 8.990 3.082 -2.809 1.00 0.00 C ATOM 326 C CYS A 22 7.656 3.119 -2.064 1.00 0.00 C ATOM 327 O CYS A 22 6.873 2.172 -2.131 1.00 0.00 O ATOM 328 CB CYS A 22 8.840 3.576 -4.252 1.00 0.00 C ATOM 329 SG CYS A 22 10.436 3.766 -5.122 1.00 0.00 S ATOM 0 H CYS A 22 8.888 1.010 -3.086 1.00 0.00 H new ATOM 0 HA CYS A 22 9.672 3.752 -2.286 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.214 2.876 -4.805 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.320 4.534 -4.248 1.00 0.00 H new ATOM 0 HG CYS A 22 10.222 4.184 -6.334 1.00 0.00 H new ATOM 334 N PRO A 23 7.382 4.219 -1.340 1.00 0.00 N ATOM 335 CA PRO A 23 6.247 4.312 -0.414 1.00 0.00 C ATOM 336 C PRO A 23 4.940 4.753 -1.068 1.00 0.00 C ATOM 337 O PRO A 23 3.960 5.028 -0.374 1.00 0.00 O ATOM 338 CB PRO A 23 6.723 5.383 0.556 1.00 0.00 C ATOM 339 CG PRO A 23 7.501 6.320 -0.302 1.00 0.00 C ATOM 340 CD PRO A 23 8.163 5.474 -1.359 1.00 0.00 C ATOM 0 HA PRO A 23 6.007 3.344 0.025 1.00 0.00 H new ATOM 0 HB2 PRO A 23 5.885 5.885 1.040 1.00 0.00 H new ATOM 0 HB3 PRO A 23 7.341 4.959 1.348 1.00 0.00 H new ATOM 0 HG2 PRO A 23 6.848 7.067 -0.754 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.244 6.860 0.286 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.127 5.954 -2.337 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.214 5.296 -1.130 1.00 0.00 H new ATOM 348 N ASN A 24 4.932 4.847 -2.388 1.00 0.00 N ATOM 349 CA ASN A 24 3.721 5.220 -3.119 1.00 0.00 C ATOM 350 C ASN A 24 2.632 4.172 -2.927 1.00 0.00 C ATOM 351 O ASN A 24 2.630 3.131 -3.589 1.00 0.00 O ATOM 352 CB ASN A 24 4.008 5.406 -4.611 1.00 0.00 C ATOM 353 CG ASN A 24 4.827 6.649 -4.909 1.00 0.00 C ATOM 354 OD1 ASN A 24 5.616 7.111 -4.080 1.00 0.00 O ATOM 355 ND2 ASN A 24 4.655 7.193 -6.103 1.00 0.00 N ATOM 0 H ASN A 24 5.745 4.672 -2.978 1.00 0.00 H new ATOM 0 HA ASN A 24 3.373 6.171 -2.715 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.538 4.530 -4.985 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.064 5.462 -5.152 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.185 8.024 -6.366 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.993 6.781 -6.761 1.00 0.00 H new ATOM 362 N ALA A 25 1.719 4.450 -2.009 1.00 0.00 N ATOM 363 CA ALA A 25 0.639 3.533 -1.692 1.00 0.00 C ATOM 364 C ALA A 25 -0.561 4.288 -1.148 1.00 0.00 C ATOM 365 O ALA A 25 -0.411 5.248 -0.388 1.00 0.00 O ATOM 366 CB ALA A 25 1.105 2.499 -0.682 1.00 0.00 C ATOM 0 H ALA A 25 1.707 5.313 -1.466 1.00 0.00 H new ATOM 0 HA ALA A 25 0.342 3.023 -2.609 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.285 1.818 -0.454 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.940 1.935 -1.098 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.425 3.001 0.231 1.00 0.00 H new ATOM 372 N LYS A 26 -1.746 3.861 -1.546 1.00 0.00 N ATOM 373 CA LYS A 26 -2.970 4.462 -1.053 1.00 0.00 C ATOM 374 C LYS A 26 -3.878 3.391 -0.469 1.00 0.00 C ATOM 375 O LYS A 26 -4.016 2.304 -1.031 1.00 0.00 O ATOM 376 CB LYS A 26 -3.683 5.234 -2.167 1.00 0.00 C ATOM 377 CG LYS A 26 -2.888 6.427 -2.675 1.00 0.00 C ATOM 378 CD LYS A 26 -3.634 7.181 -3.760 1.00 0.00 C ATOM 379 CE LYS A 26 -2.785 8.305 -4.329 1.00 0.00 C ATOM 380 NZ LYS A 26 -3.504 9.068 -5.380 1.00 0.00 N ATOM 0 H LYS A 26 -1.886 3.099 -2.210 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.718 5.171 -0.265 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.882 4.558 -2.998 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.649 5.580 -1.799 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.674 7.101 -1.845 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.929 6.085 -3.064 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.914 6.493 -4.558 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.559 7.590 -3.353 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.493 8.981 -3.526 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.867 7.891 -4.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.889 9.825 -5.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.760 8.429 -6.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.367 9.486 -4.977 1.00 0.00 H new ATOM 394 N CYS A 27 -4.483 3.703 0.662 1.00 0.00 N ATOM 395 CA CYS A 27 -5.335 2.759 1.373 1.00 0.00 C ATOM 396 C CYS A 27 -6.760 2.842 0.837 1.00 0.00 C ATOM 397 O CYS A 27 -7.647 3.420 1.468 1.00 0.00 O ATOM 398 CB CYS A 27 -5.290 3.058 2.877 1.00 0.00 C ATOM 399 SG CYS A 27 -6.222 1.895 3.932 1.00 0.00 S ATOM 0 H CYS A 27 -4.400 4.613 1.115 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.972 1.744 1.214 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.249 3.060 3.199 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.677 4.063 3.043 1.00 0.00 H new ATOM 404 N ILE A 28 -6.967 2.266 -0.338 1.00 0.00 N ATOM 405 CA ILE A 28 -8.251 2.340 -1.015 1.00 0.00 C ATOM 406 C ILE A 28 -9.071 1.084 -0.721 1.00 0.00 C ATOM 407 O ILE A 28 -8.563 -0.030 -0.807 1.00 0.00 O ATOM 408 CB ILE A 28 -8.066 2.518 -2.547 1.00 0.00 C ATOM 409 CG1 ILE A 28 -9.406 2.761 -3.242 1.00 0.00 C ATOM 410 CG2 ILE A 28 -7.368 1.315 -3.156 1.00 0.00 C ATOM 411 CD1 ILE A 28 -9.993 4.124 -2.957 1.00 0.00 C ATOM 0 H ILE A 28 -6.256 1.739 -0.845 1.00 0.00 H new ATOM 0 HA ILE A 28 -8.787 3.211 -0.638 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.438 3.395 -2.700 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.274 2.649 -4.318 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.115 1.995 -2.926 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -7.252 1.467 -4.229 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -6.386 1.194 -2.698 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -7.964 0.420 -2.979 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.943 4.228 -3.482 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -10.157 4.233 -1.885 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.303 4.896 -3.299 1.00 0.00 H new ATOM 423 N ASN A 29 -10.324 1.280 -0.333 1.00 0.00 N ATOM 424 CA ASN A 29 -11.234 0.170 -0.015 1.00 0.00 C ATOM 425 C ASN A 29 -10.694 -0.655 1.153 1.00 0.00 C ATOM 426 O ASN A 29 -10.979 -1.850 1.264 1.00 0.00 O ATOM 427 CB ASN A 29 -11.437 -0.741 -1.231 1.00 0.00 C ATOM 428 CG ASN A 29 -11.939 -0.001 -2.451 1.00 0.00 C ATOM 429 OD1 ASN A 29 -12.686 0.974 -2.344 1.00 0.00 O ATOM 430 ND2 ASN A 29 -11.518 -0.454 -3.623 1.00 0.00 N ATOM 0 H ASN A 29 -10.743 2.204 -0.228 1.00 0.00 H new ATOM 0 HA ASN A 29 -12.194 0.603 0.266 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.493 -1.229 -1.473 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.146 -1.528 -0.974 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.812 0.008 -4.484 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -10.900 -1.265 -3.664 1.00 0.00 H new ATOM 437 N LYS A 30 -9.914 0.004 2.013 1.00 0.00 N ATOM 438 CA LYS A 30 -9.252 -0.639 3.150 1.00 0.00 C ATOM 439 C LYS A 30 -8.164 -1.602 2.673 1.00 0.00 C ATOM 440 O LYS A 30 -7.709 -2.471 3.419 1.00 0.00 O ATOM 441 CB LYS A 30 -10.261 -1.368 4.030 1.00 0.00 C ATOM 442 CG LYS A 30 -9.749 -1.656 5.428 1.00 0.00 C ATOM 443 CD LYS A 30 -10.664 -2.613 6.160 1.00 0.00 C ATOM 444 CE LYS A 30 -11.947 -1.946 6.649 1.00 0.00 C ATOM 445 NZ LYS A 30 -12.866 -1.576 5.539 1.00 0.00 N ATOM 0 H LYS A 30 -9.723 1.003 1.940 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.782 0.142 3.747 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.169 -0.769 4.101 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.536 -2.308 3.552 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -8.746 -2.080 5.371 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.670 -0.724 5.988 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.919 -3.442 5.499 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.133 -3.037 7.012 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.463 -2.620 7.332 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.692 -1.051 7.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.849 -1.761 5.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -12.754 -0.566 5.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.639 -2.142 4.697 1.00 0.00 H new ATOM 459 N THR A 31 -7.742 -1.438 1.426 1.00 0.00 N ATOM 460 CA THR A 31 -6.680 -2.255 0.867 1.00 0.00 C ATOM 461 C THR A 31 -5.590 -1.378 0.256 1.00 0.00 C ATOM 462 O THR A 31 -5.869 -0.466 -0.524 1.00 0.00 O ATOM 463 CB THR A 31 -7.214 -3.242 -0.195 1.00 0.00 C ATOM 464 OG1 THR A 31 -7.986 -2.550 -1.186 1.00 0.00 O ATOM 465 CG2 THR A 31 -8.069 -4.322 0.454 1.00 0.00 C ATOM 0 H THR A 31 -8.122 -0.744 0.783 1.00 0.00 H new ATOM 0 HA THR A 31 -6.257 -2.836 1.686 1.00 0.00 H new ATOM 0 HB THR A 31 -6.356 -3.711 -0.676 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.987 -1.590 -0.988 1.00 0.00 H new ATOM 0 HG21 THR A 31 -8.435 -5.006 -0.312 1.00 0.00 H new ATOM 0 HG22 THR A 31 -7.470 -4.875 1.178 1.00 0.00 H new ATOM 0 HG23 THR A 31 -8.916 -3.860 0.962 1.00 0.00 H new ATOM 473 N CYS A 32 -4.357 -1.641 0.642 1.00 0.00 N ATOM 474 CA CYS A 32 -3.223 -0.882 0.154 1.00 0.00 C ATOM 475 C CYS A 32 -2.997 -1.115 -1.330 1.00 0.00 C ATOM 476 O CYS A 32 -2.686 -2.226 -1.762 1.00 0.00 O ATOM 477 CB CYS A 32 -1.964 -1.256 0.928 1.00 0.00 C ATOM 478 SG CYS A 32 -2.069 -0.891 2.706 1.00 0.00 S ATOM 0 H CYS A 32 -4.114 -2.382 1.299 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.443 0.175 0.306 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.768 -2.320 0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.114 -0.720 0.505 1.00 0.00 H new ATOM 483 N LYS A 33 -3.150 -0.054 -2.099 1.00 0.00 N ATOM 484 CA LYS A 33 -2.868 -0.089 -3.514 1.00 0.00 C ATOM 485 C LYS A 33 -1.478 0.482 -3.735 1.00 0.00 C ATOM 486 O LYS A 33 -1.308 1.692 -3.910 1.00 0.00 O ATOM 487 CB LYS A 33 -3.914 0.726 -4.283 1.00 0.00 C ATOM 488 CG LYS A 33 -4.391 0.069 -5.571 1.00 0.00 C ATOM 489 CD LYS A 33 -3.282 -0.040 -6.604 1.00 0.00 C ATOM 490 CE LYS A 33 -3.773 -0.736 -7.863 1.00 0.00 C ATOM 491 NZ LYS A 33 -2.723 -0.810 -8.910 1.00 0.00 N ATOM 0 H LYS A 33 -3.472 0.852 -1.758 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.909 -1.115 -3.881 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.774 0.897 -3.635 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.494 1.704 -4.520 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.777 -0.926 -5.348 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.217 0.646 -5.987 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.915 0.955 -6.855 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.442 -0.593 -6.183 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.105 -1.743 -7.613 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.639 -0.203 -8.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.103 -1.292 -9.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.423 0.151 -9.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.906 -1.341 -8.546 1.00 0.00 H new ATOM 505 N CYS A 34 -0.484 -0.387 -3.658 1.00 0.00 N ATOM 506 CA CYS A 34 0.900 0.023 -3.822 1.00 0.00 C ATOM 507 C CYS A 34 1.177 0.343 -5.280 1.00 0.00 C ATOM 508 O CYS A 34 1.148 -0.543 -6.134 1.00 0.00 O ATOM 509 CB CYS A 34 1.849 -1.082 -3.350 1.00 0.00 C ATOM 510 SG CYS A 34 1.284 -1.977 -1.867 1.00 0.00 S ATOM 0 H CYS A 34 -0.611 -1.384 -3.482 1.00 0.00 H new ATOM 0 HA CYS A 34 1.069 0.914 -3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.986 -1.797 -4.161 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.825 -0.643 -3.144 1.00 0.00 H new ATOM 515 N TYR A 35 1.416 1.611 -5.568 1.00 0.00 N ATOM 516 CA TYR A 35 1.755 2.028 -6.918 1.00 0.00 C ATOM 517 C TYR A 35 3.257 1.938 -7.107 1.00 0.00 C ATOM 518 O TYR A 35 3.751 1.750 -8.218 1.00 0.00 O ATOM 519 CB TYR A 35 1.276 3.457 -7.183 1.00 0.00 C ATOM 520 CG TYR A 35 -0.187 3.669 -6.877 1.00 0.00 C ATOM 521 CD1 TYR A 35 -1.169 3.216 -7.747 1.00 0.00 C ATOM 522 CD2 TYR A 35 -0.587 4.320 -5.718 1.00 0.00 C ATOM 523 CE1 TYR A 35 -2.509 3.404 -7.471 1.00 0.00 C ATOM 524 CE2 TYR A 35 -1.926 4.513 -5.436 1.00 0.00 C ATOM 525 CZ TYR A 35 -2.882 4.052 -6.314 1.00 0.00 C ATOM 526 OH TYR A 35 -4.216 4.246 -6.035 1.00 0.00 O ATOM 0 H TYR A 35 1.382 2.369 -4.886 1.00 0.00 H new ATOM 0 HA TYR A 35 1.256 1.368 -7.627 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.868 4.147 -6.582 1.00 0.00 H new ATOM 0 HB3 TYR A 35 1.460 3.705 -8.228 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.880 2.708 -8.655 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.160 4.681 -5.026 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -3.260 3.045 -8.159 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -2.222 5.023 -4.531 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.406 3.946 -5.122 1.00 0.00 H new