USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 337 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 Set 1.1: A 22 GLN :FLIP amide:sc=-0.00106 F(o=0.26!,f=1.2) USER MOD Set 1.2: A 26 TYR OH : rot 176:sc= 1.18 USER MOD Single : A 9 ASN : amide:sc= 0.166 K(o=0.17,f=-7.7!) USER MOD Single : A 13 GLN : amide:sc= 0.376 K(o=0.38,f=-2.9!) USER MOD Single : A 16 LYS NZ :NH3+ 160:sc= 1.21 (180deg=0.678) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 41:sc= 0.578 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot -160:sc= -0.524! USER MOD Single : A 30 THR OG1 : rot 140:sc= 0.0488 USER MOD Single : A 31 THR OG1 : rot -95:sc= 0.0847 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -15:sc= 0.29 USER MOD Single : A 44 THR OG1 : rot 42:sc= 1.1 USER MOD Single : A 47 TYR OH : rot 10:sc= 0.105 USER MOD Single : A 51 LYS NZ :NH3+ 155:sc= 1.94 (180deg=0.532) USER MOD Single : A 52 LYS NZ :NH3+ 152:sc= 0.672 (180deg=-1.29!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0.905 USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 8 7.851 1.255 -5.927 1.00 0.00 N ATOM 105 CA GLY A 8 6.454 1.688 -5.970 1.00 0.00 C ATOM 106 C GLY A 8 6.075 2.673 -7.094 1.00 0.00 C ATOM 107 O GLY A 8 6.903 3.379 -7.651 1.00 0.00 O ATOM 0 HA2 GLY A 8 5.825 0.803 -6.065 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.210 2.151 -5.014 1.00 0.00 H new ATOM 111 N ASN A 9 4.755 2.683 -7.386 1.00 0.00 N ATOM 112 CA ASN A 9 4.238 3.537 -8.465 1.00 0.00 C ATOM 113 C ASN A 9 3.368 4.664 -7.896 1.00 0.00 C ATOM 114 O ASN A 9 2.634 5.319 -8.626 1.00 0.00 O ATOM 115 CB ASN A 9 3.406 2.708 -9.480 1.00 0.00 C ATOM 116 CG ASN A 9 1.970 2.369 -9.004 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.610 2.583 -7.858 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.105 1.968 -9.942 1.00 0.00 N ATOM 0 H ASN A 9 4.051 2.125 -6.903 1.00 0.00 H new ATOM 0 HA ASN A 9 5.095 3.970 -8.980 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.344 3.260 -10.418 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.935 1.779 -9.692 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.122 1.835 -9.706 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.429 1.795 -10.894 1.00 0.00 H new ATOM 125 N ALA A 10 3.459 4.816 -6.563 1.00 0.00 N ATOM 126 CA ALA A 10 2.605 5.707 -5.793 1.00 0.00 C ATOM 127 C ALA A 10 2.684 7.216 -6.112 1.00 0.00 C ATOM 128 O ALA A 10 2.304 8.004 -5.267 1.00 0.00 O ATOM 129 CB ALA A 10 2.888 5.489 -4.303 1.00 0.00 C ATOM 0 H ALA A 10 4.139 4.313 -5.993 1.00 0.00 H new ATOM 0 HA ALA A 10 1.591 5.433 -6.084 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.255 6.151 -3.712 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.675 4.453 -4.040 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.935 5.708 -4.096 1.00 0.00 H new ATOM 135 N GLU A 11 3.172 7.619 -7.302 1.00 0.00 N ATOM 136 CA GLU A 11 3.249 9.027 -7.708 1.00 0.00 C ATOM 137 C GLU A 11 3.871 9.962 -6.630 1.00 0.00 C ATOM 138 O GLU A 11 3.472 11.105 -6.451 1.00 0.00 O ATOM 139 CB GLU A 11 1.891 9.510 -8.275 1.00 0.00 C ATOM 140 CG GLU A 11 0.728 9.540 -7.266 1.00 0.00 C ATOM 141 CD GLU A 11 -0.617 9.963 -7.873 1.00 0.00 C ATOM 142 OE1 GLU A 11 -0.918 9.571 -9.000 1.00 0.00 O ATOM 143 OE2 GLU A 11 -1.361 10.669 -7.192 1.00 0.00 O ATOM 0 H GLU A 11 3.524 6.971 -8.007 1.00 0.00 H new ATOM 0 HA GLU A 11 3.967 9.091 -8.526 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.022 10.512 -8.682 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.612 8.862 -9.106 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.619 8.550 -6.823 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.981 10.225 -6.457 1.00 0.00 H new ATOM 150 N GLY A 12 4.888 9.403 -5.933 1.00 0.00 N ATOM 151 CA GLY A 12 5.610 10.161 -4.893 1.00 0.00 C ATOM 152 C GLY A 12 4.885 10.115 -3.525 1.00 0.00 C ATOM 153 O GLY A 12 5.422 10.554 -2.518 1.00 0.00 O ATOM 0 H GLY A 12 5.220 8.448 -6.070 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.616 9.756 -4.783 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.717 11.198 -5.211 1.00 0.00 H new ATOM 157 N GLN A 13 3.652 9.572 -3.527 1.00 0.00 N ATOM 158 CA GLN A 13 2.872 9.432 -2.303 1.00 0.00 C ATOM 159 C GLN A 13 3.547 8.346 -1.422 1.00 0.00 C ATOM 160 O GLN A 13 3.863 7.267 -1.908 1.00 0.00 O ATOM 161 CB GLN A 13 1.395 9.032 -2.571 1.00 0.00 C ATOM 162 CG GLN A 13 0.586 9.925 -3.550 1.00 0.00 C ATOM 163 CD GLN A 13 -0.915 9.930 -3.240 1.00 0.00 C ATOM 164 OE1 GLN A 13 -1.343 9.723 -2.115 1.00 0.00 O ATOM 165 NE2 GLN A 13 -1.692 10.168 -4.309 1.00 0.00 N ATOM 0 H GLN A 13 3.184 9.227 -4.365 1.00 0.00 H new ATOM 0 HA GLN A 13 2.851 10.400 -1.803 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.385 8.013 -2.957 1.00 0.00 H new ATOM 0 HB3 GLN A 13 0.870 9.016 -1.616 1.00 0.00 H new ATOM 0 HG2 GLN A 13 0.966 10.945 -3.504 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.741 9.573 -4.570 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.267 10.333 -5.222 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.707 10.184 -4.208 1.00 0.00 H new ATOM 174 N PRO A 14 3.755 8.649 -0.113 1.00 0.00 N ATOM 175 CA PRO A 14 4.290 7.669 0.834 1.00 0.00 C ATOM 176 C PRO A 14 3.232 6.594 1.147 1.00 0.00 C ATOM 177 O PRO A 14 2.044 6.855 0.996 1.00 0.00 O ATOM 178 CB PRO A 14 4.597 8.510 2.080 1.00 0.00 C ATOM 179 CG PRO A 14 3.659 9.718 2.003 1.00 0.00 C ATOM 180 CD PRO A 14 3.452 9.938 0.505 1.00 0.00 C ATOM 0 HA PRO A 14 5.163 7.137 0.457 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.425 7.938 2.991 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.641 8.824 2.093 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.715 9.522 2.511 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.100 10.595 2.477 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.430 10.248 0.289 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.109 10.721 0.127 1.00 0.00 H new ATOM 188 N CYS A 15 3.698 5.390 1.579 1.00 0.00 N ATOM 189 CA CYS A 15 2.747 4.314 1.934 1.00 0.00 C ATOM 190 C CYS A 15 1.696 4.864 2.918 1.00 0.00 C ATOM 191 O CYS A 15 2.003 5.692 3.769 1.00 0.00 O ATOM 192 CB CYS A 15 3.411 3.137 2.670 1.00 0.00 C ATOM 193 SG CYS A 15 4.389 1.960 1.686 1.00 0.00 S ATOM 0 H CYS A 15 4.684 5.151 1.685 1.00 0.00 H new ATOM 0 HA CYS A 15 2.324 3.970 0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.061 3.549 3.441 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.627 2.577 3.180 1.00 0.00 H new ATOM 198 N LYS A 16 0.451 4.377 2.731 1.00 0.00 N ATOM 199 CA LYS A 16 -0.660 4.869 3.528 1.00 0.00 C ATOM 200 C LYS A 16 -1.277 3.713 4.313 1.00 0.00 C ATOM 201 O LYS A 16 -1.808 2.761 3.765 1.00 0.00 O ATOM 202 CB LYS A 16 -1.683 5.531 2.583 1.00 0.00 C ATOM 203 CG LYS A 16 -2.791 6.404 3.224 1.00 0.00 C ATOM 204 CD LYS A 16 -2.290 7.401 4.283 1.00 0.00 C ATOM 205 CE LYS A 16 -2.137 6.747 5.662 1.00 0.00 C ATOM 206 NZ LYS A 16 -2.715 7.377 6.843 1.00 0.00 N ATOM 0 H LYS A 16 0.207 3.660 2.048 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.322 5.612 4.250 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.134 6.152 1.875 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.168 4.743 2.007 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.300 6.958 2.435 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.531 5.749 3.683 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.331 7.812 3.968 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.987 8.236 4.353 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.559 5.744 5.592 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.069 6.632 5.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.818 6.670 7.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.091 8.143 7.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.649 7.768 6.606 1.00 0.00 H new ATOM 220 N PHE A 17 -1.189 3.897 5.638 1.00 0.00 N ATOM 221 CA PHE A 17 -1.787 2.994 6.605 1.00 0.00 C ATOM 222 C PHE A 17 -2.805 3.851 7.393 1.00 0.00 C ATOM 223 O PHE A 17 -2.471 4.962 7.818 1.00 0.00 O ATOM 224 CB PHE A 17 -0.695 2.470 7.560 1.00 0.00 C ATOM 225 CG PHE A 17 0.432 1.760 6.850 1.00 0.00 C ATOM 226 CD1 PHE A 17 0.186 0.725 5.956 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.753 2.115 7.097 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.234 0.039 5.362 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.805 1.436 6.500 1.00 0.00 C ATOM 230 CZ PHE A 17 2.547 0.372 5.646 1.00 0.00 C ATOM 0 H PHE A 17 -0.696 4.684 6.061 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.261 2.135 6.130 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.287 3.306 8.128 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.148 1.788 8.279 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.832 0.452 5.721 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.964 2.935 7.767 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.024 -0.764 4.671 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.824 1.735 6.699 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.360 -0.188 5.209 1.00 0.00 H new ATOM 240 N PRO A 18 -4.063 3.362 7.547 1.00 0.00 N ATOM 241 CA PRO A 18 -4.635 2.198 6.865 1.00 0.00 C ATOM 242 C PRO A 18 -5.047 2.546 5.417 1.00 0.00 C ATOM 243 O PRO A 18 -5.550 3.635 5.164 1.00 0.00 O ATOM 244 CB PRO A 18 -5.919 1.913 7.659 1.00 0.00 C ATOM 245 CG PRO A 18 -6.332 3.270 8.233 1.00 0.00 C ATOM 246 CD PRO A 18 -5.012 4.014 8.448 1.00 0.00 C ATOM 0 HA PRO A 18 -3.928 1.370 6.820 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.698 1.501 7.017 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.741 1.186 8.451 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.984 3.809 7.546 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.880 3.155 9.168 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.113 5.074 8.216 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.684 3.945 9.485 1.00 0.00 H new ATOM 254 N PHE A 19 -4.845 1.573 4.507 1.00 0.00 N ATOM 255 CA PHE A 19 -5.328 1.711 3.130 1.00 0.00 C ATOM 256 C PHE A 19 -6.447 0.668 2.956 1.00 0.00 C ATOM 257 O PHE A 19 -6.290 -0.486 3.340 1.00 0.00 O ATOM 258 CB PHE A 19 -4.245 1.513 2.047 1.00 0.00 C ATOM 259 CG PHE A 19 -3.485 0.180 2.116 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.532 -0.140 3.104 1.00 0.00 C ATOM 261 CD2 PHE A 19 -3.727 -0.769 1.115 1.00 0.00 C ATOM 262 CE1 PHE A 19 -1.791 -1.310 3.031 1.00 0.00 C ATOM 263 CE2 PHE A 19 -2.980 -1.968 1.053 1.00 0.00 C ATOM 264 CZ PHE A 19 -1.996 -2.208 1.998 1.00 0.00 C ATOM 0 H PHE A 19 -4.358 0.698 4.701 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.674 2.735 2.988 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.715 1.594 1.067 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.525 2.328 2.123 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.376 0.537 3.931 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.496 -0.582 0.380 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.048 -1.522 3.786 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.175 -2.691 0.275 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.388 -3.098 1.929 1.00 0.00 H new ATOM 274 N ARG A 20 -7.587 1.120 2.385 1.00 0.00 N ATOM 275 CA ARG A 20 -8.714 0.205 2.191 1.00 0.00 C ATOM 276 C ARG A 20 -8.607 -0.445 0.791 1.00 0.00 C ATOM 277 O ARG A 20 -8.737 0.230 -0.226 1.00 0.00 O ATOM 278 CB ARG A 20 -10.049 0.988 2.321 1.00 0.00 C ATOM 279 CG ARG A 20 -11.352 0.140 2.321 1.00 0.00 C ATOM 280 CD ARG A 20 -12.577 0.898 1.695 1.00 0.00 C ATOM 281 NE ARG A 20 -12.302 1.346 0.305 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.246 0.477 -0.729 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.456 -0.815 -0.563 1.00 0.00 N ATOM 284 NH2 ARG A 20 -11.975 0.893 -1.949 1.00 0.00 N ATOM 0 H ARG A 20 -7.741 2.076 2.064 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.691 -0.577 2.950 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.018 1.565 3.245 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.107 1.703 1.500 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.179 -0.782 1.765 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.593 -0.146 3.345 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.449 0.244 1.699 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.823 1.762 2.313 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.151 2.339 0.126 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.667 -1.182 0.365 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.407 -1.447 -1.363 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.804 1.883 -2.124 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.936 0.225 -2.719 1.00 0.00 H new ATOM 298 N PHE A 21 -8.379 -1.777 0.801 1.00 0.00 N ATOM 299 CA PHE A 21 -8.293 -2.570 -0.431 1.00 0.00 C ATOM 300 C PHE A 21 -9.402 -3.632 -0.335 1.00 0.00 C ATOM 301 O PHE A 21 -9.654 -4.196 0.720 1.00 0.00 O ATOM 302 CB PHE A 21 -6.892 -3.209 -0.543 1.00 0.00 C ATOM 303 CG PHE A 21 -6.755 -4.245 -1.635 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.124 -3.970 -2.941 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.229 -5.499 -1.354 1.00 0.00 C ATOM 306 CE1 PHE A 21 -6.917 -4.892 -3.960 1.00 0.00 C ATOM 307 CE2 PHE A 21 -6.027 -6.438 -2.357 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.359 -6.130 -3.669 1.00 0.00 C ATOM 0 H PHE A 21 -8.252 -2.321 1.655 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.431 -1.962 -1.325 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.161 -2.420 -0.716 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.642 -3.672 0.412 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.582 -3.020 -3.172 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.972 -5.749 -0.335 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.189 -4.646 -4.976 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.612 -7.406 -2.117 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.185 -6.847 -4.457 1.00 0.00 H new ATOM 318 N GLN A 22 -10.094 -3.842 -1.464 1.00 0.00 N ATOM 319 CA GLN A 22 -11.197 -4.800 -1.589 1.00 0.00 C ATOM 320 C GLN A 22 -12.385 -4.600 -0.603 1.00 0.00 C ATOM 321 O GLN A 22 -13.358 -5.338 -0.673 1.00 0.00 O ATOM 322 CB GLN A 22 -10.732 -6.281 -1.461 1.00 0.00 C ATOM 323 CG GLN A 22 -9.629 -6.767 -2.430 1.00 0.00 C ATOM 324 CD GLN A 22 -9.063 -8.144 -2.021 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.650 -8.293 -0.753 1.00 0.00 O flip ATOM 326 NE2 GLN A 22 -9.029 -9.050 -2.841 1.00 0.00 N flip ATOM 0 H GLN A 22 -9.898 -3.341 -2.330 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.558 -4.588 -2.595 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.377 -6.436 -0.442 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.604 -6.921 -1.595 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.035 -6.828 -3.440 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.821 -6.036 -2.455 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.354 -8.888 -3.794 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.675 -9.968 -2.572 1.00 0.00 H new ATOM 335 N GLY A 23 -12.282 -3.615 0.315 1.00 0.00 N ATOM 336 CA GLY A 23 -13.331 -3.406 1.316 1.00 0.00 C ATOM 337 C GLY A 23 -12.781 -3.389 2.751 1.00 0.00 C ATOM 338 O GLY A 23 -13.421 -2.859 3.649 1.00 0.00 O ATOM 0 H GLY A 23 -11.496 -2.967 0.378 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.839 -2.463 1.114 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.077 -4.195 1.226 1.00 0.00 H new ATOM 342 N THR A 24 -11.581 -3.974 2.932 1.00 0.00 N ATOM 343 CA THR A 24 -10.982 -4.064 4.260 1.00 0.00 C ATOM 344 C THR A 24 -9.803 -3.086 4.358 1.00 0.00 C ATOM 345 O THR A 24 -9.190 -2.727 3.362 1.00 0.00 O ATOM 346 CB THR A 24 -10.518 -5.524 4.437 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.546 -6.409 4.040 1.00 0.00 O ATOM 348 CG2 THR A 24 -10.036 -5.862 5.856 1.00 0.00 C ATOM 0 H THR A 24 -11.022 -4.383 2.183 1.00 0.00 H new ATOM 0 HA THR A 24 -11.689 -3.798 5.045 1.00 0.00 H new ATOM 0 HB THR A 24 -9.647 -5.647 3.793 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.243 -7.334 4.154 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.728 -6.907 5.896 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.191 -5.224 6.115 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.847 -5.696 6.565 1.00 0.00 H new ATOM 356 N SER A 25 -9.542 -2.684 5.616 1.00 0.00 N ATOM 357 CA SER A 25 -8.458 -1.782 5.973 1.00 0.00 C ATOM 358 C SER A 25 -7.201 -2.615 6.254 1.00 0.00 C ATOM 359 O SER A 25 -7.249 -3.545 7.052 1.00 0.00 O ATOM 360 CB SER A 25 -8.893 -1.127 7.288 1.00 0.00 C ATOM 361 OG SER A 25 -9.395 -2.132 8.157 1.00 0.00 O ATOM 0 H SER A 25 -10.094 -2.988 6.418 1.00 0.00 H new ATOM 0 HA SER A 25 -8.251 -1.056 5.187 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.050 -0.615 7.751 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.659 -0.375 7.099 1.00 0.00 H new ATOM 0 HG SER A 25 -8.827 -2.928 8.099 1.00 0.00 H new ATOM 367 N TYR A 26 -6.108 -2.230 5.575 1.00 0.00 N ATOM 368 CA TYR A 26 -4.824 -2.904 5.703 1.00 0.00 C ATOM 369 C TYR A 26 -3.823 -1.876 6.258 1.00 0.00 C ATOM 370 O TYR A 26 -3.788 -0.739 5.803 1.00 0.00 O ATOM 371 CB TYR A 26 -4.315 -3.327 4.313 1.00 0.00 C ATOM 372 CG TYR A 26 -5.128 -4.372 3.586 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.437 -4.123 3.198 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.566 -5.600 3.246 1.00 0.00 C ATOM 375 CE1 TYR A 26 -7.167 -5.086 2.522 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.289 -6.554 2.537 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.609 -6.303 2.185 1.00 0.00 C ATOM 378 OH TYR A 26 -7.390 -7.207 1.488 1.00 0.00 O ATOM 0 H TYR A 26 -6.099 -1.444 4.926 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.925 -3.778 6.346 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.262 -2.438 3.684 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.297 -3.702 4.422 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.890 -3.170 3.425 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.549 -5.816 3.538 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.193 -4.881 2.253 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.824 -7.489 2.261 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.854 -7.995 1.259 1.00 0.00 H new ATOM 388 N ASP A 27 -3.015 -2.339 7.233 1.00 0.00 N ATOM 389 CA ASP A 27 -2.005 -1.484 7.867 1.00 0.00 C ATOM 390 C ASP A 27 -0.606 -2.114 7.740 1.00 0.00 C ATOM 391 O ASP A 27 0.263 -1.932 8.583 1.00 0.00 O ATOM 392 CB ASP A 27 -2.372 -1.261 9.343 1.00 0.00 C ATOM 393 CG ASP A 27 -3.588 -0.337 9.448 1.00 0.00 C ATOM 394 OD1 ASP A 27 -3.395 0.877 9.500 1.00 0.00 O ATOM 395 OD2 ASP A 27 -4.711 -0.840 9.466 1.00 0.00 O ATOM 0 H ASP A 27 -3.045 -3.293 7.593 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.984 -0.520 7.360 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.589 -2.217 9.820 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.526 -0.824 9.874 1.00 0.00 H new ATOM 400 N SER A 28 -0.429 -2.875 6.645 1.00 0.00 N ATOM 401 CA SER A 28 0.846 -3.543 6.434 1.00 0.00 C ATOM 402 C SER A 28 0.876 -4.021 4.984 1.00 0.00 C ATOM 403 O SER A 28 -0.169 -4.131 4.353 1.00 0.00 O ATOM 404 CB SER A 28 0.927 -4.759 7.387 1.00 0.00 C ATOM 405 OG SER A 28 -0.223 -5.581 7.249 1.00 0.00 O ATOM 0 H SER A 28 -1.131 -3.033 5.922 1.00 0.00 H new ATOM 0 HA SER A 28 1.685 -2.876 6.631 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.824 -5.339 7.169 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.013 -4.415 8.418 1.00 0.00 H new ATOM 0 HG SER A 28 -0.153 -6.346 7.858 1.00 0.00 H new ATOM 411 N CYS A 29 2.103 -4.327 4.507 1.00 0.00 N ATOM 412 CA CYS A 29 2.213 -4.850 3.142 1.00 0.00 C ATOM 413 C CYS A 29 1.385 -6.152 2.977 1.00 0.00 C ATOM 414 O CYS A 29 1.358 -6.977 3.883 1.00 0.00 O ATOM 415 CB CYS A 29 3.669 -5.204 2.800 1.00 0.00 C ATOM 416 SG CYS A 29 4.938 -4.430 3.810 1.00 0.00 S ATOM 0 H CYS A 29 2.980 -4.227 5.018 1.00 0.00 H new ATOM 0 HA CYS A 29 1.841 -4.068 2.481 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.784 -6.285 2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.850 -4.936 1.759 1.00 0.00 H new ATOM 0 HG CYS A 29 6.075 -4.465 3.180 1.00 0.00 H new ATOM 421 N THR A 30 0.775 -6.317 1.794 1.00 0.00 N ATOM 422 CA THR A 30 0.058 -7.539 1.451 1.00 0.00 C ATOM 423 C THR A 30 0.585 -8.010 0.092 1.00 0.00 C ATOM 424 O THR A 30 0.992 -7.206 -0.730 1.00 0.00 O ATOM 425 CB THR A 30 -1.463 -7.270 1.386 1.00 0.00 C ATOM 426 OG1 THR A 30 -2.123 -8.251 0.615 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.820 -5.866 0.843 1.00 0.00 C ATOM 0 H THR A 30 0.768 -5.610 1.059 1.00 0.00 H new ATOM 0 HA THR A 30 0.219 -8.307 2.207 1.00 0.00 H new ATOM 0 HB THR A 30 -1.808 -7.317 2.419 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.973 -8.486 1.043 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.903 -5.747 0.825 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.382 -5.104 1.488 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.426 -5.756 -0.168 1.00 0.00 H new ATOM 435 N THR A 31 0.502 -9.334 -0.117 1.00 0.00 N ATOM 436 CA THR A 31 0.811 -9.926 -1.414 1.00 0.00 C ATOM 437 C THR A 31 -0.494 -10.051 -2.233 1.00 0.00 C ATOM 438 O THR A 31 -0.480 -10.144 -3.454 1.00 0.00 O ATOM 439 CB THR A 31 1.449 -11.298 -1.161 1.00 0.00 C ATOM 440 OG1 THR A 31 0.792 -11.844 -0.024 1.00 0.00 O ATOM 441 CG2 THR A 31 2.960 -11.168 -0.908 1.00 0.00 C ATOM 0 H THR A 31 0.224 -10.007 0.597 1.00 0.00 H new ATOM 0 HA THR A 31 1.506 -9.308 -1.983 1.00 0.00 H new ATOM 0 HB THR A 31 1.335 -11.945 -2.030 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.313 -11.645 0.782 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.386 -12.156 -0.732 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.437 -10.717 -1.778 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.130 -10.539 -0.034 1.00 0.00 H new ATOM 449 N GLU A 32 -1.628 -10.021 -1.493 1.00 0.00 N ATOM 450 CA GLU A 32 -2.951 -10.111 -2.106 1.00 0.00 C ATOM 451 C GLU A 32 -3.083 -9.013 -3.175 1.00 0.00 C ATOM 452 O GLU A 32 -2.920 -7.836 -2.879 1.00 0.00 O ATOM 453 CB GLU A 32 -4.020 -9.923 -1.009 1.00 0.00 C ATOM 454 CG GLU A 32 -5.376 -10.582 -1.303 1.00 0.00 C ATOM 455 CD GLU A 32 -6.375 -10.353 -0.152 1.00 0.00 C ATOM 456 OE1 GLU A 32 -6.106 -9.546 0.739 1.00 0.00 O ATOM 457 OE2 GLU A 32 -7.437 -10.967 -0.164 1.00 0.00 O ATOM 0 H GLU A 32 -1.641 -9.935 -0.477 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.089 -11.084 -2.578 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.633 -10.326 -0.073 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.178 -8.855 -0.856 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.786 -10.177 -2.228 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -5.236 -11.652 -1.458 1.00 0.00 H new ATOM 464 N GLY A 33 -3.349 -9.462 -4.416 1.00 0.00 N ATOM 465 CA GLY A 33 -3.481 -8.535 -5.536 1.00 0.00 C ATOM 466 C GLY A 33 -2.372 -8.727 -6.580 1.00 0.00 C ATOM 467 O GLY A 33 -2.516 -8.302 -7.718 1.00 0.00 O ATOM 0 H GLY A 33 -3.473 -10.445 -4.658 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.452 -8.676 -6.010 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.454 -7.511 -5.163 1.00 0.00 H new ATOM 471 N ARG A 34 -1.273 -9.383 -6.155 1.00 0.00 N ATOM 472 CA ARG A 34 -0.172 -9.619 -7.110 1.00 0.00 C ATOM 473 C ARG A 34 0.026 -11.135 -7.237 1.00 0.00 C ATOM 474 O ARG A 34 -0.279 -11.898 -6.331 1.00 0.00 O ATOM 475 CB ARG A 34 1.121 -8.986 -6.580 1.00 0.00 C ATOM 476 CG ARG A 34 1.036 -7.458 -6.430 1.00 0.00 C ATOM 477 CD ARG A 34 2.436 -6.838 -6.243 1.00 0.00 C ATOM 478 NE ARG A 34 3.157 -6.821 -7.530 1.00 0.00 N ATOM 479 CZ ARG A 34 3.192 -5.748 -8.351 1.00 0.00 C ATOM 480 NH1 ARG A 34 2.577 -4.621 -8.021 1.00 0.00 N ATOM 481 NH2 ARG A 34 3.847 -5.824 -9.501 1.00 0.00 N ATOM 0 H ARG A 34 -1.126 -9.741 -5.211 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.412 -9.177 -8.077 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.362 -9.426 -5.612 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.941 -9.232 -7.255 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.560 -7.029 -7.312 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.407 -7.208 -5.575 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.344 -5.824 -5.855 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.001 -7.411 -5.508 1.00 0.00 H new ATOM 0 HE ARG A 34 3.656 -7.664 -7.815 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.070 -4.556 -7.138 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.611 -3.818 -8.650 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.321 -6.689 -9.762 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.877 -5.018 -10.125 1.00 0.00 H new ATOM 495 N THR A 35 0.553 -11.516 -8.416 1.00 0.00 N ATOM 496 CA THR A 35 0.826 -12.922 -8.712 1.00 0.00 C ATOM 497 C THR A 35 2.301 -13.124 -9.124 1.00 0.00 C ATOM 498 O THR A 35 2.668 -14.153 -9.675 1.00 0.00 O ATOM 499 CB THR A 35 -0.151 -13.378 -9.811 1.00 0.00 C ATOM 500 OG1 THR A 35 -0.365 -12.328 -10.736 1.00 0.00 O ATOM 501 CG2 THR A 35 -1.487 -13.870 -9.228 1.00 0.00 C ATOM 0 H THR A 35 0.794 -10.871 -9.169 1.00 0.00 H new ATOM 0 HA THR A 35 0.673 -13.533 -7.822 1.00 0.00 H new ATOM 0 HB THR A 35 0.302 -14.224 -10.328 1.00 0.00 H new ATOM 0 HG1 THR A 35 -0.986 -12.627 -11.432 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.145 -14.182 -10.039 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.305 -14.715 -8.564 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.959 -13.063 -8.668 1.00 0.00 H new ATOM 509 N ASP A 36 3.116 -12.096 -8.815 1.00 0.00 N ATOM 510 CA ASP A 36 4.535 -12.080 -9.163 1.00 0.00 C ATOM 511 C ASP A 36 5.451 -12.258 -7.931 1.00 0.00 C ATOM 512 O ASP A 36 6.670 -12.291 -8.058 1.00 0.00 O ATOM 513 CB ASP A 36 4.839 -10.755 -9.889 1.00 0.00 C ATOM 514 CG ASP A 36 4.487 -9.495 -9.076 1.00 0.00 C ATOM 515 OD1 ASP A 36 4.210 -9.585 -7.881 1.00 0.00 O ATOM 516 OD2 ASP A 36 4.485 -8.410 -9.649 1.00 0.00 O ATOM 0 H ASP A 36 2.803 -11.261 -8.320 1.00 0.00 H new ATOM 0 HA ASP A 36 4.744 -12.928 -9.815 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.899 -10.727 -10.141 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.287 -10.734 -10.829 1.00 0.00 H new ATOM 521 N GLY A 37 4.812 -12.406 -6.746 1.00 0.00 N ATOM 522 CA GLY A 37 5.563 -12.662 -5.521 1.00 0.00 C ATOM 523 C GLY A 37 5.803 -11.428 -4.648 1.00 0.00 C ATOM 524 O GLY A 37 6.262 -11.559 -3.520 1.00 0.00 O ATOM 0 H GLY A 37 3.801 -12.352 -6.625 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.029 -13.408 -4.933 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.527 -13.096 -5.786 1.00 0.00 H new ATOM 528 N TYR A 38 5.525 -10.232 -5.200 1.00 0.00 N ATOM 529 CA TYR A 38 5.880 -9.028 -4.442 1.00 0.00 C ATOM 530 C TYR A 38 4.768 -8.596 -3.476 1.00 0.00 C ATOM 531 O TYR A 38 3.582 -8.850 -3.645 1.00 0.00 O ATOM 532 CB TYR A 38 6.399 -7.929 -5.395 1.00 0.00 C ATOM 533 CG TYR A 38 7.355 -8.553 -6.385 1.00 0.00 C ATOM 534 CD1 TYR A 38 8.379 -9.398 -5.973 1.00 0.00 C ATOM 535 CD2 TYR A 38 7.189 -8.375 -7.746 1.00 0.00 C ATOM 536 CE1 TYR A 38 9.139 -10.099 -6.881 1.00 0.00 C ATOM 537 CE2 TYR A 38 7.951 -9.072 -8.656 1.00 0.00 C ATOM 538 CZ TYR A 38 8.920 -9.959 -8.235 1.00 0.00 C ATOM 539 OH TYR A 38 9.632 -10.708 -9.143 1.00 0.00 O ATOM 0 H TYR A 38 5.085 -10.080 -6.108 1.00 0.00 H new ATOM 0 HA TYR A 38 6.712 -9.255 -3.776 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.566 -7.460 -5.919 1.00 0.00 H new ATOM 0 HB3 TYR A 38 6.901 -7.145 -4.828 1.00 0.00 H new ATOM 0 HD1 TYR A 38 8.582 -9.507 -4.918 1.00 0.00 H new ATOM 0 HD2 TYR A 38 6.447 -7.676 -8.102 1.00 0.00 H new ATOM 0 HE1 TYR A 38 9.914 -10.765 -6.530 1.00 0.00 H new ATOM 0 HE2 TYR A 38 7.788 -8.923 -9.713 1.00 0.00 H new ATOM 0 HH TYR A 38 9.346 -10.479 -10.052 1.00 0.00 H new ATOM 549 N ARG A 39 5.296 -7.948 -2.430 1.00 0.00 N ATOM 550 CA ARG A 39 4.488 -7.393 -1.326 1.00 0.00 C ATOM 551 C ARG A 39 4.205 -5.944 -1.730 1.00 0.00 C ATOM 552 O ARG A 39 5.046 -5.336 -2.377 1.00 0.00 O ATOM 553 CB ARG A 39 5.411 -7.405 -0.086 1.00 0.00 C ATOM 554 CG ARG A 39 5.707 -8.815 0.448 1.00 0.00 C ATOM 555 CD ARG A 39 6.891 -8.786 1.439 1.00 0.00 C ATOM 556 NE ARG A 39 6.680 -7.814 2.514 1.00 0.00 N ATOM 557 CZ ARG A 39 6.020 -8.077 3.662 1.00 0.00 C ATOM 558 NH1 ARG A 39 5.525 -9.290 3.892 1.00 0.00 N ATOM 559 NH2 ARG A 39 5.867 -7.104 4.555 1.00 0.00 N ATOM 0 H ARG A 39 6.298 -7.791 -2.321 1.00 0.00 H new ATOM 0 HA ARG A 39 3.564 -7.935 -1.124 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.352 -6.917 -0.339 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.949 -6.815 0.706 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.822 -9.215 0.943 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.937 -9.483 -0.382 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.029 -9.778 1.869 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.808 -8.541 0.902 1.00 0.00 H new ATOM 0 HE ARG A 39 7.057 -6.875 2.387 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.643 -10.029 3.199 1.00 0.00 H new ATOM 0 HH12 ARG A 39 5.028 -9.481 4.762 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.246 -6.176 4.368 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.371 -7.286 5.427 1.00 0.00 H new ATOM 573 N TRP A 40 3.025 -5.405 -1.344 1.00 0.00 N ATOM 574 CA TRP A 40 2.774 -3.994 -1.603 1.00 0.00 C ATOM 575 C TRP A 40 1.972 -3.344 -0.465 1.00 0.00 C ATOM 576 O TRP A 40 1.271 -4.015 0.281 1.00 0.00 O ATOM 577 CB TRP A 40 2.109 -3.783 -2.974 1.00 0.00 C ATOM 578 CG TRP A 40 0.736 -4.436 -3.010 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.480 -5.794 -3.211 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.559 -3.809 -2.811 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.853 -6.019 -3.150 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.523 -4.837 -2.913 1.00 0.00 C ATOM 583 CE3 TRP A 40 -0.964 -2.527 -2.563 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.851 -4.556 -2.758 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.326 -2.231 -2.401 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.268 -3.255 -2.505 1.00 0.00 C ATOM 0 H TRP A 40 2.272 -5.909 -0.875 1.00 0.00 H new ATOM 0 HA TRP A 40 3.740 -3.489 -1.637 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.016 -2.716 -3.178 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.738 -4.204 -3.758 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.231 -6.549 -3.388 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.298 -6.930 -3.263 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.231 -1.737 -2.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.580 -5.349 -2.833 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.643 -1.219 -2.197 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.319 -3.037 -2.389 1.00 0.00 H new ATOM 597 N CYS A 41 2.087 -2.000 -0.409 1.00 0.00 N ATOM 598 CA CYS A 41 1.322 -1.150 0.483 1.00 0.00 C ATOM 599 C CYS A 41 0.515 -0.233 -0.438 1.00 0.00 C ATOM 600 O CYS A 41 0.996 0.157 -1.495 1.00 0.00 O ATOM 601 CB CYS A 41 2.229 -0.273 1.357 1.00 0.00 C ATOM 602 SG CYS A 41 3.103 1.018 0.408 1.00 0.00 S ATOM 0 H CYS A 41 2.733 -1.479 -1.002 1.00 0.00 H new ATOM 0 HA CYS A 41 0.711 -1.755 1.153 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.628 0.199 2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.961 -0.905 1.860 1.00 0.00 H new ATOM 607 N GLY A 42 -0.715 0.090 -0.024 1.00 0.00 N ATOM 608 CA GLY A 42 -1.498 1.002 -0.839 1.00 0.00 C ATOM 609 C GLY A 42 -1.167 2.425 -0.403 1.00 0.00 C ATOM 610 O GLY A 42 -0.588 2.652 0.654 1.00 0.00 O ATOM 0 H GLY A 42 -1.165 -0.249 0.826 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.267 0.863 -1.895 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.563 0.804 -0.717 1.00 0.00 H new ATOM 614 N THR A 43 -1.607 3.363 -1.252 1.00 0.00 N ATOM 615 CA THR A 43 -1.541 4.766 -0.885 1.00 0.00 C ATOM 616 C THR A 43 -2.991 5.230 -0.881 1.00 0.00 C ATOM 617 O THR A 43 -3.872 4.491 -1.311 1.00 0.00 O ATOM 618 CB THR A 43 -0.575 5.568 -1.764 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.729 5.293 -3.133 1.00 0.00 O ATOM 620 CG2 THR A 43 0.871 5.308 -1.332 1.00 0.00 C ATOM 0 H THR A 43 -2.002 3.174 -2.173 1.00 0.00 H new ATOM 0 HA THR A 43 -1.102 4.931 0.099 1.00 0.00 H new ATOM 0 HB THR A 43 -0.817 6.621 -1.623 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.252 4.472 -3.245 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.548 5.883 -1.963 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.000 5.610 -0.293 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.095 4.246 -1.432 1.00 0.00 H new ATOM 628 N THR A 44 -3.169 6.444 -0.319 1.00 0.00 N ATOM 629 CA THR A 44 -4.491 7.022 -0.116 1.00 0.00 C ATOM 630 C THR A 44 -5.304 6.161 0.882 1.00 0.00 C ATOM 631 O THR A 44 -4.965 5.030 1.211 1.00 0.00 O ATOM 632 CB THR A 44 -5.210 7.352 -1.453 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.023 6.386 -2.464 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.668 8.648 -2.060 1.00 0.00 C ATOM 0 H THR A 44 -2.402 7.036 -0.000 1.00 0.00 H new ATOM 0 HA THR A 44 -4.385 8.000 0.354 1.00 0.00 H new ATOM 0 HB THR A 44 -6.262 7.408 -1.173 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.099 5.489 -2.077 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.188 8.857 -2.995 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.829 9.471 -1.364 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.601 8.540 -2.254 1.00 0.00 H new ATOM 642 N GLU A 45 -6.380 6.794 1.376 1.00 0.00 N ATOM 643 CA GLU A 45 -7.286 6.130 2.311 1.00 0.00 C ATOM 644 C GLU A 45 -7.991 4.939 1.625 1.00 0.00 C ATOM 645 O GLU A 45 -8.331 3.932 2.239 1.00 0.00 O ATOM 646 CB GLU A 45 -8.269 7.150 2.944 1.00 0.00 C ATOM 647 CG GLU A 45 -9.549 7.528 2.150 1.00 0.00 C ATOM 648 CD GLU A 45 -9.380 8.215 0.774 1.00 0.00 C ATOM 649 OE1 GLU A 45 -8.295 8.230 0.198 1.00 0.00 O ATOM 650 OE2 GLU A 45 -10.364 8.730 0.255 1.00 0.00 O ATOM 0 H GLU A 45 -6.637 7.753 1.144 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.711 5.713 3.138 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.582 6.755 3.910 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.715 8.068 3.139 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.128 6.617 1.998 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.149 8.186 2.779 1.00 0.00 H new ATOM 657 N ASP A 46 -8.167 5.137 0.304 1.00 0.00 N ATOM 658 CA ASP A 46 -8.793 4.155 -0.572 1.00 0.00 C ATOM 659 C ASP A 46 -7.692 3.688 -1.520 1.00 0.00 C ATOM 660 O ASP A 46 -6.779 4.441 -1.840 1.00 0.00 O ATOM 661 CB ASP A 46 -9.984 4.780 -1.347 1.00 0.00 C ATOM 662 CG ASP A 46 -10.905 3.713 -1.926 1.00 0.00 C ATOM 663 OD1 ASP A 46 -10.502 2.982 -2.823 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.034 3.581 -1.468 1.00 0.00 O ATOM 0 H ASP A 46 -7.875 5.988 -0.177 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.209 3.320 -0.009 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -10.552 5.427 -0.679 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -9.604 5.408 -2.153 1.00 0.00 H new ATOM 669 N TYR A 47 -7.832 2.418 -1.932 1.00 0.00 N ATOM 670 CA TYR A 47 -6.897 1.852 -2.903 1.00 0.00 C ATOM 671 C TYR A 47 -7.612 1.517 -4.223 1.00 0.00 C ATOM 672 O TYR A 47 -7.123 1.842 -5.300 1.00 0.00 O ATOM 673 CB TYR A 47 -6.166 0.614 -2.351 1.00 0.00 C ATOM 674 CG TYR A 47 -5.247 0.089 -3.416 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.057 0.739 -3.689 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.589 -1.024 -4.173 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.222 0.271 -4.684 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.736 -1.512 -5.148 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.542 -0.859 -5.410 1.00 0.00 C ATOM 680 OH TYR A 47 -2.668 -1.307 -6.378 1.00 0.00 O ATOM 0 H TYR A 47 -8.564 1.782 -1.615 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.142 2.613 -3.100 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.600 0.876 -1.457 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.885 -0.152 -2.060 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.780 1.615 -3.122 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.534 -1.516 -3.998 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.304 0.797 -4.898 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.000 -2.400 -5.703 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.824 -0.814 -6.310 1.00 0.00 H new ATOM 690 N ASP A 48 -8.768 0.833 -4.105 1.00 0.00 N ATOM 691 CA ASP A 48 -9.488 0.361 -5.280 1.00 0.00 C ATOM 692 C ASP A 48 -9.774 1.493 -6.284 1.00 0.00 C ATOM 693 O ASP A 48 -9.790 1.307 -7.496 1.00 0.00 O ATOM 694 CB ASP A 48 -10.835 -0.272 -4.858 1.00 0.00 C ATOM 695 CG ASP A 48 -10.701 -1.367 -3.783 1.00 0.00 C ATOM 696 OD1 ASP A 48 -9.650 -1.987 -3.681 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.650 -1.572 -3.025 1.00 0.00 O ATOM 0 H ASP A 48 -9.210 0.603 -3.215 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.850 -0.377 -5.765 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.492 0.513 -4.483 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.317 -0.698 -5.738 1.00 0.00 H new ATOM 702 N ARG A 49 -10.036 2.675 -5.703 1.00 0.00 N ATOM 703 CA ARG A 49 -10.338 3.858 -6.495 1.00 0.00 C ATOM 704 C ARG A 49 -9.085 4.358 -7.266 1.00 0.00 C ATOM 705 O ARG A 49 -9.097 4.458 -8.491 1.00 0.00 O ATOM 706 CB ARG A 49 -10.962 4.917 -5.542 1.00 0.00 C ATOM 707 CG ARG A 49 -11.285 6.307 -6.129 1.00 0.00 C ATOM 708 CD ARG A 49 -11.494 7.393 -4.999 1.00 0.00 C ATOM 709 NE ARG A 49 -10.226 7.629 -4.298 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.118 7.997 -3.002 1.00 0.00 C ATOM 711 NH1 ARG A 49 -11.185 8.288 -2.271 1.00 0.00 N ATOM 712 NH2 ARG A 49 -8.914 8.046 -2.457 1.00 0.00 N ATOM 0 H ARG A 49 -10.043 2.827 -4.694 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.063 3.633 -7.277 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -11.884 4.501 -5.137 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.280 5.057 -4.703 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.474 6.620 -6.787 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.185 6.242 -6.740 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -11.857 8.323 -5.437 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.253 7.056 -4.293 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.363 7.506 -4.828 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -12.116 8.237 -2.685 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -11.075 8.563 -1.295 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -8.092 7.809 -3.013 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.807 8.321 -1.481 1.00 0.00 H new ATOM 726 N ASP A 50 -8.057 4.690 -6.469 1.00 0.00 N ATOM 727 CA ASP A 50 -6.818 5.369 -6.868 1.00 0.00 C ATOM 728 C ASP A 50 -5.771 4.534 -7.651 1.00 0.00 C ATOM 729 O ASP A 50 -5.126 5.021 -8.575 1.00 0.00 O ATOM 730 CB ASP A 50 -6.162 5.904 -5.574 1.00 0.00 C ATOM 731 CG ASP A 50 -7.181 6.650 -4.698 1.00 0.00 C ATOM 732 OD1 ASP A 50 -7.952 5.994 -4.010 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.250 7.875 -4.708 1.00 0.00 O ATOM 0 H ASP A 50 -8.071 4.479 -5.471 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.118 6.139 -7.578 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.734 5.075 -5.011 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.341 6.573 -5.830 1.00 0.00 H new ATOM 738 N LYS A 51 -5.571 3.283 -7.191 1.00 0.00 N ATOM 739 CA LYS A 51 -4.555 2.383 -7.739 1.00 0.00 C ATOM 740 C LYS A 51 -3.156 3.000 -7.693 1.00 0.00 C ATOM 741 O LYS A 51 -2.494 3.148 -8.717 1.00 0.00 O ATOM 742 CB LYS A 51 -4.802 1.936 -9.196 1.00 0.00 C ATOM 743 CG LYS A 51 -6.127 1.180 -9.391 1.00 0.00 C ATOM 744 CD LYS A 51 -7.357 2.083 -9.276 1.00 0.00 C ATOM 745 CE LYS A 51 -8.541 1.602 -10.119 1.00 0.00 C ATOM 746 NZ LYS A 51 -9.734 2.381 -9.812 1.00 0.00 N ATOM 0 H LYS A 51 -6.113 2.875 -6.429 1.00 0.00 H new ATOM 0 HA LYS A 51 -4.628 1.509 -7.092 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -4.795 2.813 -9.843 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.978 1.298 -9.516 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.125 0.702 -10.371 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.197 0.385 -8.649 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.662 2.138 -8.231 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.088 3.093 -9.583 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.302 1.694 -11.179 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.729 0.546 -9.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.380 2.363 -10.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.211 1.973 -8.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.463 3.364 -9.606 1.00 0.00 H new ATOM 760 N LYS A 52 -2.734 3.339 -6.472 1.00 0.00 N ATOM 761 CA LYS A 52 -1.383 3.842 -6.287 1.00 0.00 C ATOM 762 C LYS A 52 -0.787 3.051 -5.124 1.00 0.00 C ATOM 763 O LYS A 52 -1.432 2.893 -4.090 1.00 0.00 O ATOM 764 CB LYS A 52 -1.398 5.354 -6.028 1.00 0.00 C ATOM 765 CG LYS A 52 -1.642 6.170 -7.309 1.00 0.00 C ATOM 766 CD LYS A 52 -0.460 6.143 -8.304 1.00 0.00 C ATOM 767 CE LYS A 52 -0.553 5.140 -9.455 1.00 0.00 C ATOM 768 NZ LYS A 52 -1.869 5.151 -10.091 1.00 0.00 N ATOM 0 H LYS A 52 -3.295 3.275 -5.622 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.772 3.707 -7.180 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.175 5.587 -5.300 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.447 5.653 -5.586 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.533 5.787 -7.808 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.850 7.204 -7.035 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.351 7.140 -8.730 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.451 5.934 -7.744 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.210 5.371 -10.198 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.341 4.139 -9.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.776 4.862 -11.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.500 4.489 -9.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.269 6.110 -10.045 1.00 0.00 H new ATOM 782 N TYR A 53 0.438 2.531 -5.340 1.00 0.00 N ATOM 783 CA TYR A 53 1.039 1.673 -4.335 1.00 0.00 C ATOM 784 C TYR A 53 2.573 1.774 -4.291 1.00 0.00 C ATOM 785 O TYR A 53 3.245 2.376 -5.120 1.00 0.00 O ATOM 786 CB TYR A 53 0.623 0.210 -4.616 1.00 0.00 C ATOM 787 CG TYR A 53 1.240 -0.376 -5.859 1.00 0.00 C ATOM 788 CD1 TYR A 53 2.466 -1.026 -5.795 1.00 0.00 C ATOM 789 CD2 TYR A 53 0.587 -0.304 -7.081 1.00 0.00 C ATOM 790 CE1 TYR A 53 3.013 -1.626 -6.915 1.00 0.00 C ATOM 791 CE2 TYR A 53 1.122 -0.915 -8.207 1.00 0.00 C ATOM 792 CZ TYR A 53 2.331 -1.590 -8.120 1.00 0.00 C ATOM 793 OH TYR A 53 2.854 -2.264 -9.208 1.00 0.00 O ATOM 0 H TYR A 53 1.003 2.690 -6.174 1.00 0.00 H new ATOM 0 HA TYR A 53 0.677 2.006 -3.362 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.900 -0.406 -3.761 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.462 0.163 -4.705 1.00 0.00 H new ATOM 0 HD1 TYR A 53 3.000 -1.063 -4.857 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.347 0.233 -7.157 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.970 -2.122 -6.850 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.598 -0.865 -9.150 1.00 0.00 H new ATOM 0 HH TYR A 53 2.263 -2.147 -9.981 1.00 0.00 H new ATOM 803 N GLY A 54 3.046 1.090 -3.242 1.00 0.00 N ATOM 804 CA GLY A 54 4.453 0.921 -2.895 1.00 0.00 C ATOM 805 C GLY A 54 4.716 -0.572 -2.632 1.00 0.00 C ATOM 806 O GLY A 54 3.767 -1.341 -2.638 1.00 0.00 O ATOM 0 H GLY A 54 2.425 0.619 -2.584 1.00 0.00 H new ATOM 0 HA2 GLY A 54 5.088 1.281 -3.704 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.698 1.510 -2.011 1.00 0.00 H new ATOM 810 N PHE A 55 5.993 -0.977 -2.393 1.00 0.00 N ATOM 811 CA PHE A 55 6.245 -2.430 -2.229 1.00 0.00 C ATOM 812 C PHE A 55 6.267 -2.910 -0.747 1.00 0.00 C ATOM 813 O PHE A 55 6.372 -4.095 -0.468 1.00 0.00 O ATOM 814 CB PHE A 55 7.537 -2.887 -2.943 1.00 0.00 C ATOM 815 CG PHE A 55 7.324 -2.958 -4.435 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.590 -4.008 -4.981 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.833 -1.990 -5.289 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.343 -4.076 -6.343 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.582 -2.056 -6.654 1.00 0.00 C ATOM 820 CZ PHE A 55 6.836 -3.095 -7.185 1.00 0.00 C ATOM 0 H PHE A 55 6.807 -0.368 -2.314 1.00 0.00 H new ATOM 0 HA PHE A 55 5.387 -2.903 -2.706 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.347 -2.193 -2.719 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.840 -3.864 -2.567 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.207 -4.782 -4.332 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.427 -1.181 -4.891 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.766 -4.895 -6.747 1.00 0.00 H new ATOM 0 HE2 PHE A 55 7.972 -1.290 -7.307 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.641 -3.139 -8.246 1.00 0.00 H new