USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 351 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 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 131:sc= 1.25 (180deg=0.611) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 TYR OH : rot 180:sc= -0.0616 USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 GLN : amide:sc= -1.95! C(o=-2!,f=-4.7!) USER MOD Single : A 89 ASN : amide:sc=-0.00228 X(o=-0.0023,f=0) USER MOD Single : A 92 SER OG : rot 180:sc= 0.0115 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot 180:sc= 0 USER MOD Single : A 99 GLN : amide:sc= -0.0231 K(o=-0.023,f=-0.92) USER MOD Single : A 100 GLN : amide:sc= -0.225 X(o=-0.22,f=-0.4) USER MOD Single : A 101 GLN :FLIP amide:sc= 0 F(o=-0.98,f=0) USER MOD ----------------------------------------------------------------- ATOM 65 N ALA A 53 14.825 0.217 2.032 1.00 0.00 N ATOM 66 CA ALA A 53 14.006 0.718 0.947 1.00 0.00 C ATOM 67 C ALA A 53 13.154 1.879 1.433 1.00 0.00 C ATOM 68 O ALA A 53 12.813 1.952 2.616 1.00 0.00 O ATOM 69 CB ALA A 53 13.146 -0.403 0.393 1.00 0.00 C ATOM 0 HA ALA A 53 14.647 1.084 0.145 1.00 0.00 H new ATOM 0 HB1 ALA A 53 12.532 -0.021 -0.423 1.00 0.00 H new ATOM 0 HB2 ALA A 53 13.786 -1.203 0.022 1.00 0.00 H new ATOM 0 HB3 ALA A 53 12.501 -0.791 1.182 1.00 0.00 H new ATOM 75 N VAL A 54 12.822 2.790 0.529 1.00 0.00 N ATOM 76 CA VAL A 54 12.064 3.981 0.895 1.00 0.00 C ATOM 77 C VAL A 54 10.728 4.026 0.159 1.00 0.00 C ATOM 78 O VAL A 54 10.672 4.319 -1.037 1.00 0.00 O ATOM 79 CB VAL A 54 12.859 5.273 0.596 1.00 0.00 C ATOM 80 CG1 VAL A 54 12.115 6.496 1.114 1.00 0.00 C ATOM 81 CG2 VAL A 54 14.254 5.199 1.202 1.00 0.00 C ATOM 0 H VAL A 54 13.064 2.729 -0.460 1.00 0.00 H new ATOM 0 HA VAL A 54 11.881 3.925 1.968 1.00 0.00 H new ATOM 0 HB VAL A 54 12.960 5.367 -0.485 1.00 0.00 H new ATOM 0 HG11 VAL A 54 12.692 7.394 0.893 1.00 0.00 H new ATOM 0 HG12 VAL A 54 11.141 6.562 0.629 1.00 0.00 H new ATOM 0 HG13 VAL A 54 11.978 6.409 2.192 1.00 0.00 H new ATOM 0 HG21 VAL A 54 14.796 6.118 0.980 1.00 0.00 H new ATOM 0 HG22 VAL A 54 14.175 5.076 2.282 1.00 0.00 H new ATOM 0 HG23 VAL A 54 14.790 4.350 0.778 1.00 0.00 H new ATOM 91 N ALA A 55 9.660 3.688 0.873 1.00 0.00 N ATOM 92 CA ALA A 55 8.316 3.755 0.328 1.00 0.00 C ATOM 93 C ALA A 55 7.912 5.199 0.073 1.00 0.00 C ATOM 94 O ALA A 55 7.830 6.005 1.002 1.00 0.00 O ATOM 95 CB ALA A 55 7.337 3.090 1.282 1.00 0.00 C ATOM 0 H ALA A 55 9.704 3.363 1.839 1.00 0.00 H new ATOM 0 HA ALA A 55 8.298 3.224 -0.624 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.331 3.144 0.867 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.617 2.046 1.421 1.00 0.00 H new ATOM 0 HB3 ALA A 55 7.361 3.603 2.244 1.00 0.00 H new ATOM 101 N GLU A 56 7.671 5.523 -1.188 1.00 0.00 N ATOM 102 CA GLU A 56 7.298 6.875 -1.569 1.00 0.00 C ATOM 103 C GLU A 56 5.816 7.111 -1.303 1.00 0.00 C ATOM 104 O GLU A 56 5.430 8.124 -0.719 1.00 0.00 O ATOM 105 CB GLU A 56 7.613 7.122 -3.047 1.00 0.00 C ATOM 106 CG GLU A 56 9.094 7.049 -3.378 1.00 0.00 C ATOM 107 CD GLU A 56 9.908 8.060 -2.600 1.00 0.00 C ATOM 108 OE1 GLU A 56 9.874 9.255 -2.957 1.00 0.00 O ATOM 109 OE2 GLU A 56 10.566 7.672 -1.616 1.00 0.00 O ATOM 0 H GLU A 56 7.727 4.866 -1.966 1.00 0.00 H new ATOM 0 HA GLU A 56 7.879 7.574 -0.967 1.00 0.00 H new ATOM 0 HB2 GLU A 56 7.079 6.388 -3.650 1.00 0.00 H new ATOM 0 HB3 GLU A 56 7.235 8.104 -3.330 1.00 0.00 H new ATOM 0 HG2 GLU A 56 9.463 6.046 -3.163 1.00 0.00 H new ATOM 0 HG3 GLU A 56 9.234 7.218 -4.446 1.00 0.00 H new ATOM 116 N SER A 57 4.990 6.159 -1.725 1.00 0.00 N ATOM 117 CA SER A 57 3.543 6.267 -1.580 1.00 0.00 C ATOM 118 C SER A 57 2.874 4.910 -1.784 1.00 0.00 C ATOM 119 O SER A 57 3.533 3.933 -2.131 1.00 0.00 O ATOM 120 CB SER A 57 2.999 7.275 -2.595 1.00 0.00 C ATOM 121 OG SER A 57 3.580 7.068 -3.871 1.00 0.00 O ATOM 0 H SER A 57 5.302 5.298 -2.174 1.00 0.00 H new ATOM 0 HA SER A 57 3.319 6.610 -0.570 1.00 0.00 H new ATOM 0 HB2 SER A 57 1.915 7.180 -2.664 1.00 0.00 H new ATOM 0 HB3 SER A 57 3.209 8.289 -2.255 1.00 0.00 H new ATOM 0 HG SER A 57 3.218 7.721 -4.505 1.00 0.00 H new ATOM 127 N VAL A 58 1.571 4.856 -1.548 1.00 0.00 N ATOM 128 CA VAL A 58 0.781 3.665 -1.827 1.00 0.00 C ATOM 129 C VAL A 58 -0.253 3.997 -2.894 1.00 0.00 C ATOM 130 O VAL A 58 -1.045 4.921 -2.720 1.00 0.00 O ATOM 131 CB VAL A 58 0.065 3.140 -0.565 1.00 0.00 C ATOM 132 CG1 VAL A 58 -0.751 1.900 -0.887 1.00 0.00 C ATOM 133 CG2 VAL A 58 1.071 2.841 0.536 1.00 0.00 C ATOM 0 H VAL A 58 1.034 5.632 -1.160 1.00 0.00 H new ATOM 0 HA VAL A 58 1.456 2.883 -2.174 1.00 0.00 H new ATOM 0 HB VAL A 58 -0.614 3.916 -0.212 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -1.247 1.546 0.017 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -1.500 2.143 -1.641 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -0.092 1.120 -1.268 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.547 2.472 1.417 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.775 2.085 0.190 1.00 0.00 H new ATOM 0 HG23 VAL A 58 1.613 3.752 0.791 1.00 0.00 H new ATOM 143 N ILE A 59 -0.240 3.261 -3.999 1.00 0.00 N ATOM 144 CA ILE A 59 -1.066 3.630 -5.148 1.00 0.00 C ATOM 145 C ILE A 59 -2.018 2.511 -5.573 1.00 0.00 C ATOM 146 O ILE A 59 -2.831 2.693 -6.483 1.00 0.00 O ATOM 147 CB ILE A 59 -0.205 4.063 -6.369 1.00 0.00 C ATOM 148 CG1 ILE A 59 0.429 2.855 -7.092 1.00 0.00 C ATOM 149 CG2 ILE A 59 0.874 5.051 -5.938 1.00 0.00 C ATOM 150 CD1 ILE A 59 1.388 2.037 -6.254 1.00 0.00 C ATOM 0 H ILE A 59 0.322 2.419 -4.126 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.663 4.479 -4.815 1.00 0.00 H new ATOM 0 HB ILE A 59 -0.873 4.552 -7.078 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -0.369 2.202 -7.444 1.00 0.00 H new ATOM 0 HG13 ILE A 59 0.958 3.216 -7.974 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.467 5.343 -6.805 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.406 5.934 -5.504 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.521 4.582 -5.197 1.00 0.00 H new ATOM 0 HD11 ILE A 59 1.780 1.213 -6.850 1.00 0.00 H new ATOM 0 HD12 ILE A 59 2.212 2.669 -5.923 1.00 0.00 H new ATOM 0 HD13 ILE A 59 0.864 1.639 -5.385 1.00 0.00 H new ATOM 162 N GLY A 60 -1.934 1.365 -4.914 1.00 0.00 N ATOM 163 CA GLY A 60 -2.771 0.242 -5.293 1.00 0.00 C ATOM 164 C GLY A 60 -3.371 -0.461 -4.094 1.00 0.00 C ATOM 165 O GLY A 60 -2.797 -0.428 -3.004 1.00 0.00 O ATOM 0 H GLY A 60 -1.306 1.191 -4.129 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -3.572 0.593 -5.944 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -2.180 -0.470 -5.870 1.00 0.00 H new ATOM 169 N LYS A 61 -4.513 -1.111 -4.296 1.00 0.00 N ATOM 170 CA LYS A 61 -5.215 -1.788 -3.212 1.00 0.00 C ATOM 171 C LYS A 61 -5.954 -3.017 -3.735 1.00 0.00 C ATOM 172 O LYS A 61 -6.669 -2.937 -4.731 1.00 0.00 O ATOM 173 CB LYS A 61 -6.210 -0.822 -2.562 1.00 0.00 C ATOM 174 CG LYS A 61 -6.931 -1.379 -1.345 1.00 0.00 C ATOM 175 CD LYS A 61 -7.928 -0.372 -0.797 1.00 0.00 C ATOM 176 CE LYS A 61 -8.547 -0.846 0.507 1.00 0.00 C ATOM 177 NZ LYS A 61 -9.513 0.143 1.055 1.00 0.00 N ATOM 0 H LYS A 61 -4.973 -1.183 -5.204 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.484 -2.113 -2.471 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -5.679 0.084 -2.270 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.952 -0.531 -3.306 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.449 -2.300 -1.614 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -6.205 -1.635 -0.573 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -7.429 0.584 -0.637 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.714 -0.202 -1.532 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -9.055 -1.797 0.343 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -7.759 -1.027 1.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -9.913 -0.218 1.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -9.024 1.043 1.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -10.279 0.297 0.369 1.00 0.00 H new ATOM 191 N ARG A 62 -5.762 -4.155 -3.079 1.00 0.00 N ATOM 192 CA ARG A 62 -6.507 -5.366 -3.417 1.00 0.00 C ATOM 193 C ARG A 62 -7.235 -5.894 -2.192 1.00 0.00 C ATOM 194 O ARG A 62 -6.603 -6.350 -1.240 1.00 0.00 O ATOM 195 CB ARG A 62 -5.588 -6.473 -3.950 1.00 0.00 C ATOM 196 CG ARG A 62 -4.802 -6.104 -5.189 1.00 0.00 C ATOM 197 CD ARG A 62 -5.715 -5.812 -6.360 1.00 0.00 C ATOM 198 NE ARG A 62 -4.962 -5.576 -7.587 1.00 0.00 N ATOM 199 CZ ARG A 62 -5.368 -4.769 -8.560 1.00 0.00 C ATOM 200 NH1 ARG A 62 -6.501 -4.090 -8.429 1.00 0.00 N ATOM 201 NH2 ARG A 62 -4.630 -4.627 -9.654 1.00 0.00 N ATOM 0 H ARG A 62 -5.099 -4.267 -2.312 1.00 0.00 H new ATOM 0 HA ARG A 62 -7.219 -5.094 -4.197 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -4.888 -6.755 -3.163 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -6.192 -7.353 -4.169 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -4.184 -5.230 -4.982 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -4.126 -6.919 -5.448 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -6.397 -6.650 -6.507 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -6.327 -4.938 -6.135 1.00 0.00 H new ATOM 0 HE ARG A 62 -4.071 -6.059 -7.704 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -7.059 -4.188 -7.581 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -6.813 -3.470 -9.176 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -3.752 -5.138 -9.747 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -4.941 -4.007 -10.402 1.00 0.00 H new ATOM 215 N VAL A 63 -8.555 -5.833 -2.212 1.00 0.00 N ATOM 216 CA VAL A 63 -9.353 -6.385 -1.128 1.00 0.00 C ATOM 217 C VAL A 63 -9.844 -7.778 -1.497 1.00 0.00 C ATOM 218 O VAL A 63 -10.574 -7.941 -2.477 1.00 0.00 O ATOM 219 CB VAL A 63 -10.568 -5.487 -0.796 1.00 0.00 C ATOM 220 CG1 VAL A 63 -11.436 -6.120 0.283 1.00 0.00 C ATOM 221 CG2 VAL A 63 -10.108 -4.103 -0.364 1.00 0.00 C ATOM 0 H VAL A 63 -9.097 -5.408 -2.964 1.00 0.00 H new ATOM 0 HA VAL A 63 -8.715 -6.436 -0.246 1.00 0.00 H new ATOM 0 HB VAL A 63 -11.169 -5.387 -1.700 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -12.283 -5.468 0.497 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -11.801 -7.087 -0.064 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -10.846 -6.259 1.189 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -10.977 -3.486 -0.135 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -9.480 -4.189 0.523 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -9.537 -3.641 -1.170 1.00 0.00 H new ATOM 231 N GLY A 64 -9.428 -8.784 -0.737 1.00 0.00 N ATOM 232 CA GLY A 64 -9.911 -10.124 -0.985 1.00 0.00 C ATOM 233 C GLY A 64 -11.153 -10.431 -0.176 1.00 0.00 C ATOM 234 O GLY A 64 -11.138 -10.350 1.052 1.00 0.00 O ATOM 0 H GLY A 64 -8.771 -8.695 0.038 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -10.130 -10.241 -2.046 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -9.130 -10.843 -0.739 1.00 0.00 H new ATOM 238 N ASP A 65 -12.225 -10.783 -0.864 1.00 0.00 N ATOM 239 CA ASP A 65 -13.498 -11.068 -0.216 1.00 0.00 C ATOM 240 C ASP A 65 -13.532 -12.502 0.287 1.00 0.00 C ATOM 241 O ASP A 65 -14.083 -12.787 1.348 1.00 0.00 O ATOM 242 CB ASP A 65 -14.665 -10.831 -1.178 1.00 0.00 C ATOM 243 CG ASP A 65 -14.700 -9.417 -1.724 1.00 0.00 C ATOM 244 OD1 ASP A 65 -15.298 -8.533 -1.074 1.00 0.00 O ATOM 245 OD2 ASP A 65 -14.136 -9.187 -2.816 1.00 0.00 O ATOM 0 H ASP A 65 -12.241 -10.879 -1.879 1.00 0.00 H new ATOM 0 HA ASP A 65 -13.600 -10.391 0.632 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -14.594 -11.534 -2.008 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -15.603 -11.040 -0.663 1.00 0.00 H new ATOM 250 N ASP A 66 -12.910 -13.400 -0.470 1.00 0.00 N ATOM 251 CA ASP A 66 -12.974 -14.834 -0.186 1.00 0.00 C ATOM 252 C ASP A 66 -11.935 -15.253 0.862 1.00 0.00 C ATOM 253 O ASP A 66 -11.561 -16.420 0.959 1.00 0.00 O ATOM 254 CB ASP A 66 -12.795 -15.636 -1.484 1.00 0.00 C ATOM 255 CG ASP A 66 -13.141 -17.106 -1.326 1.00 0.00 C ATOM 256 OD1 ASP A 66 -14.333 -17.425 -1.124 1.00 0.00 O ATOM 257 OD2 ASP A 66 -12.227 -17.955 -1.414 1.00 0.00 O ATOM 0 H ASP A 66 -12.352 -13.161 -1.290 1.00 0.00 H new ATOM 0 HA ASP A 66 -13.957 -15.051 0.232 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -13.423 -15.202 -2.262 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -11.762 -15.546 -1.821 1.00 0.00 H new ATOM 262 N GLY A 67 -11.468 -14.295 1.649 1.00 0.00 N ATOM 263 CA GLY A 67 -10.528 -14.611 2.710 1.00 0.00 C ATOM 264 C GLY A 67 -9.099 -14.256 2.359 1.00 0.00 C ATOM 265 O GLY A 67 -8.163 -14.669 3.044 1.00 0.00 O ATOM 0 H GLY A 67 -11.720 -13.309 1.575 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -10.817 -14.077 3.615 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -10.587 -15.676 2.935 1.00 0.00 H new ATOM 269 N LYS A 68 -8.930 -13.496 1.290 1.00 0.00 N ATOM 270 CA LYS A 68 -7.613 -13.038 0.883 1.00 0.00 C ATOM 271 C LYS A 68 -7.263 -11.747 1.614 1.00 0.00 C ATOM 272 O LYS A 68 -8.085 -10.835 1.703 1.00 0.00 O ATOM 273 CB LYS A 68 -7.570 -12.820 -0.636 1.00 0.00 C ATOM 274 CG LYS A 68 -6.288 -12.166 -1.130 1.00 0.00 C ATOM 275 CD LYS A 68 -5.058 -12.974 -0.751 1.00 0.00 C ATOM 276 CE LYS A 68 -3.776 -12.202 -1.031 1.00 0.00 C ATOM 277 NZ LYS A 68 -3.511 -12.049 -2.486 1.00 0.00 N ATOM 0 H LYS A 68 -9.691 -13.183 0.687 1.00 0.00 H new ATOM 0 HA LYS A 68 -6.879 -13.800 1.143 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -7.691 -13.782 -1.135 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -8.418 -12.201 -0.928 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -6.331 -12.056 -2.214 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -6.207 -11.163 -0.711 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -5.104 -13.234 0.307 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -5.050 -13.910 -1.309 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -3.841 -11.216 -0.571 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -2.936 -12.717 -0.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -3.293 -11.054 -2.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -2.703 -12.645 -2.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -4.352 -12.340 -3.024 1.00 0.00 H new ATOM 291 N THR A 69 -6.048 -11.691 2.144 1.00 0.00 N ATOM 292 CA THR A 69 -5.558 -10.506 2.827 1.00 0.00 C ATOM 293 C THR A 69 -5.569 -9.301 1.894 1.00 0.00 C ATOM 294 O THR A 69 -5.225 -9.412 0.714 1.00 0.00 O ATOM 295 CB THR A 69 -4.122 -10.725 3.345 1.00 0.00 C ATOM 296 OG1 THR A 69 -4.073 -11.884 4.188 1.00 0.00 O ATOM 297 CG2 THR A 69 -3.631 -9.511 4.118 1.00 0.00 C ATOM 0 H THR A 69 -5.380 -12.461 2.112 1.00 0.00 H new ATOM 0 HA THR A 69 -6.221 -10.317 3.671 1.00 0.00 H new ATOM 0 HB THR A 69 -3.471 -10.875 2.483 1.00 0.00 H new ATOM 0 HG1 THR A 69 -3.157 -12.016 4.510 1.00 0.00 H new ATOM 0 HG21 THR A 69 -2.616 -9.691 4.472 1.00 0.00 H new ATOM 0 HG22 THR A 69 -3.638 -8.637 3.466 1.00 0.00 H new ATOM 0 HG23 THR A 69 -4.287 -9.333 4.970 1.00 0.00 H new ATOM 305 N ILE A 70 -5.974 -8.158 2.428 1.00 0.00 N ATOM 306 CA ILE A 70 -5.992 -6.924 1.665 1.00 0.00 C ATOM 307 C ILE A 70 -4.572 -6.404 1.480 1.00 0.00 C ATOM 308 O ILE A 70 -3.891 -6.055 2.448 1.00 0.00 O ATOM 309 CB ILE A 70 -6.854 -5.844 2.353 1.00 0.00 C ATOM 310 CG1 ILE A 70 -8.276 -6.368 2.584 1.00 0.00 C ATOM 311 CG2 ILE A 70 -6.877 -4.569 1.516 1.00 0.00 C ATOM 312 CD1 ILE A 70 -9.174 -5.390 3.311 1.00 0.00 C ATOM 0 H ILE A 70 -6.295 -8.062 3.391 1.00 0.00 H new ATOM 0 HA ILE A 70 -6.434 -7.142 0.693 1.00 0.00 H new ATOM 0 HB ILE A 70 -6.413 -5.608 3.321 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -8.724 -6.613 1.621 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -8.224 -7.294 3.156 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -7.489 -3.817 2.015 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -5.861 -4.191 1.400 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -7.297 -4.786 0.534 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -10.163 -5.830 3.438 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -8.749 -5.164 4.289 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -9.257 -4.471 2.730 1.00 0.00 H new ATOM 324 N GLU A 71 -4.132 -6.367 0.233 1.00 0.00 N ATOM 325 CA GLU A 71 -2.778 -5.953 -0.085 1.00 0.00 C ATOM 326 C GLU A 71 -2.750 -4.535 -0.616 1.00 0.00 C ATOM 327 O GLU A 71 -3.711 -4.058 -1.223 1.00 0.00 O ATOM 328 CB GLU A 71 -2.152 -6.895 -1.111 1.00 0.00 C ATOM 329 CG GLU A 71 -1.913 -8.291 -0.575 1.00 0.00 C ATOM 330 CD GLU A 71 -1.446 -9.259 -1.644 1.00 0.00 C ATOM 331 OE1 GLU A 71 -2.262 -9.640 -2.511 1.00 0.00 O ATOM 332 OE2 GLU A 71 -0.262 -9.656 -1.618 1.00 0.00 O ATOM 0 H GLU A 71 -4.697 -6.620 -0.578 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.199 -5.992 0.837 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -2.803 -6.955 -1.984 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -1.204 -6.476 -1.448 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -1.168 -8.248 0.220 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -2.834 -8.666 -0.129 1.00 0.00 H new ATOM 339 N TYR A 72 -1.636 -3.879 -0.383 1.00 0.00 N ATOM 340 CA TYR A 72 -1.419 -2.525 -0.852 1.00 0.00 C ATOM 341 C TYR A 72 -0.178 -2.458 -1.719 1.00 0.00 C ATOM 342 O TYR A 72 0.891 -2.926 -1.326 1.00 0.00 O ATOM 343 CB TYR A 72 -1.274 -1.560 0.322 1.00 0.00 C ATOM 344 CG TYR A 72 -2.580 -0.988 0.807 1.00 0.00 C ATOM 345 CD1 TYR A 72 -3.273 -0.069 0.034 1.00 0.00 C ATOM 346 CD2 TYR A 72 -3.109 -1.348 2.036 1.00 0.00 C ATOM 347 CE1 TYR A 72 -4.462 0.478 0.476 1.00 0.00 C ATOM 348 CE2 TYR A 72 -4.299 -0.808 2.484 1.00 0.00 C ATOM 349 CZ TYR A 72 -4.970 0.105 1.702 1.00 0.00 C ATOM 350 OH TYR A 72 -6.155 0.648 2.147 1.00 0.00 O ATOM 0 H TYR A 72 -0.851 -4.269 0.139 1.00 0.00 H new ATOM 0 HA TYR A 72 -2.287 -2.232 -1.443 1.00 0.00 H new ATOM 0 HB2 TYR A 72 -0.787 -2.079 1.148 1.00 0.00 H new ATOM 0 HB3 TYR A 72 -0.617 -0.741 0.028 1.00 0.00 H new ATOM 0 HD1 TYR A 72 -2.878 0.223 -0.928 1.00 0.00 H new ATOM 0 HD2 TYR A 72 -2.583 -2.062 2.653 1.00 0.00 H new ATOM 0 HE1 TYR A 72 -4.991 1.194 -0.136 1.00 0.00 H new ATOM 0 HE2 TYR A 72 -4.701 -1.101 3.443 1.00 0.00 H new ATOM 0 HH TYR A 72 -6.373 0.279 3.028 1.00 0.00 H new ATOM 360 N LEU A 73 -0.323 -1.883 -2.899 1.00 0.00 N ATOM 361 CA LEU A 73 0.808 -1.703 -3.782 1.00 0.00 C ATOM 362 C LEU A 73 1.590 -0.493 -3.311 1.00 0.00 C ATOM 363 O LEU A 73 1.153 0.653 -3.480 1.00 0.00 O ATOM 364 CB LEU A 73 0.352 -1.508 -5.233 1.00 0.00 C ATOM 365 CG LEU A 73 1.311 -2.031 -6.318 1.00 0.00 C ATOM 366 CD1 LEU A 73 0.851 -1.581 -7.696 1.00 0.00 C ATOM 367 CD2 LEU A 73 2.745 -1.588 -6.064 1.00 0.00 C ATOM 0 H LEU A 73 -1.210 -1.535 -3.264 1.00 0.00 H new ATOM 0 HA LEU A 73 1.435 -2.594 -3.754 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -0.612 -2.001 -5.359 1.00 0.00 H new ATOM 0 HB3 LEU A 73 0.190 -0.443 -5.402 1.00 0.00 H new ATOM 0 HG LEU A 73 1.291 -3.120 -6.277 1.00 0.00 H new ATOM 0 HD11 LEU A 73 1.540 -1.959 -8.451 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -0.149 -1.969 -7.890 1.00 0.00 H new ATOM 0 HD13 LEU A 73 0.832 -0.492 -7.735 1.00 0.00 H new ATOM 0 HD21 LEU A 73 3.391 -1.977 -6.851 1.00 0.00 H new ATOM 0 HD22 LEU A 73 2.794 -0.499 -6.060 1.00 0.00 H new ATOM 0 HD23 LEU A 73 3.078 -1.970 -5.099 1.00 0.00 H new ATOM 379 N VAL A 74 2.721 -0.751 -2.689 1.00 0.00 N ATOM 380 CA VAL A 74 3.558 0.311 -2.189 1.00 0.00 C ATOM 381 C VAL A 74 4.567 0.701 -3.252 1.00 0.00 C ATOM 382 O VAL A 74 5.341 -0.133 -3.724 1.00 0.00 O ATOM 383 CB VAL A 74 4.301 -0.099 -0.904 1.00 0.00 C ATOM 384 CG1 VAL A 74 5.019 1.095 -0.303 1.00 0.00 C ATOM 385 CG2 VAL A 74 3.345 -0.713 0.106 1.00 0.00 C ATOM 0 H VAL A 74 3.080 -1.691 -2.519 1.00 0.00 H new ATOM 0 HA VAL A 74 2.915 1.157 -1.947 1.00 0.00 H new ATOM 0 HB VAL A 74 5.043 -0.853 -1.167 1.00 0.00 H new ATOM 0 HG11 VAL A 74 5.539 0.788 0.604 1.00 0.00 H new ATOM 0 HG12 VAL A 74 5.741 1.485 -1.021 1.00 0.00 H new ATOM 0 HG13 VAL A 74 4.294 1.871 -0.060 1.00 0.00 H new ATOM 0 HG21 VAL A 74 3.895 -0.994 1.004 1.00 0.00 H new ATOM 0 HG22 VAL A 74 2.574 0.013 0.365 1.00 0.00 H new ATOM 0 HG23 VAL A 74 2.879 -1.599 -0.326 1.00 0.00 H new ATOM 395 N LYS A 75 4.537 1.957 -3.647 1.00 0.00 N ATOM 396 CA LYS A 75 5.457 2.456 -4.642 1.00 0.00 C ATOM 397 C LYS A 75 6.664 3.054 -3.951 1.00 0.00 C ATOM 398 O LYS A 75 6.621 4.175 -3.444 1.00 0.00 O ATOM 399 CB LYS A 75 4.774 3.487 -5.531 1.00 0.00 C ATOM 400 CG LYS A 75 5.524 3.773 -6.815 1.00 0.00 C ATOM 401 CD LYS A 75 4.684 4.611 -7.752 1.00 0.00 C ATOM 402 CE LYS A 75 5.336 4.745 -9.116 1.00 0.00 C ATOM 403 NZ LYS A 75 4.514 5.559 -10.047 1.00 0.00 N ATOM 0 H LYS A 75 3.881 2.652 -3.291 1.00 0.00 H new ATOM 0 HA LYS A 75 5.783 1.633 -5.278 1.00 0.00 H new ATOM 0 HB2 LYS A 75 3.772 3.136 -5.776 1.00 0.00 H new ATOM 0 HB3 LYS A 75 4.659 4.416 -4.973 1.00 0.00 H new ATOM 0 HG2 LYS A 75 6.455 4.294 -6.590 1.00 0.00 H new ATOM 0 HG3 LYS A 75 5.793 2.835 -7.301 1.00 0.00 H new ATOM 0 HD2 LYS A 75 3.699 4.158 -7.862 1.00 0.00 H new ATOM 0 HD3 LYS A 75 4.534 5.601 -7.321 1.00 0.00 H new ATOM 0 HE2 LYS A 75 6.319 5.203 -9.005 1.00 0.00 H new ATOM 0 HE3 LYS A 75 5.493 3.754 -9.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 4.995 5.626 -10.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 3.585 5.109 -10.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 4.386 6.513 -9.653 1.00 0.00 H new ATOM 417 N TRP A 76 7.721 2.273 -3.897 1.00 0.00 N ATOM 418 CA TRP A 76 8.964 2.690 -3.273 1.00 0.00 C ATOM 419 C TRP A 76 9.767 3.519 -4.266 1.00 0.00 C ATOM 420 O TRP A 76 9.374 3.656 -5.421 1.00 0.00 O ATOM 421 CB TRP A 76 9.775 1.453 -2.840 1.00 0.00 C ATOM 422 CG TRP A 76 9.013 0.501 -1.955 1.00 0.00 C ATOM 423 CD1 TRP A 76 8.009 -0.343 -2.329 1.00 0.00 C ATOM 424 CD2 TRP A 76 9.207 0.287 -0.553 1.00 0.00 C ATOM 425 NE1 TRP A 76 7.550 -1.045 -1.241 1.00 0.00 N ATOM 426 CE2 TRP A 76 8.272 -0.676 -0.140 1.00 0.00 C ATOM 427 CE3 TRP A 76 10.074 0.822 0.393 1.00 0.00 C ATOM 428 CZ2 TRP A 76 8.186 -1.107 1.181 1.00 0.00 C ATOM 429 CZ3 TRP A 76 9.989 0.393 1.702 1.00 0.00 C ATOM 430 CH2 TRP A 76 9.050 -0.562 2.086 1.00 0.00 C ATOM 0 H TRP A 76 7.746 1.330 -4.284 1.00 0.00 H new ATOM 0 HA TRP A 76 8.746 3.291 -2.390 1.00 0.00 H new ATOM 0 HB2 TRP A 76 10.107 0.919 -3.730 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.671 1.784 -2.314 1.00 0.00 H new ATOM 0 HD1 TRP A 76 7.630 -0.445 -3.335 1.00 0.00 H new ATOM 0 HE1 TRP A 76 6.794 -1.730 -1.253 1.00 0.00 H new ATOM 0 HE3 TRP A 76 10.805 1.564 0.107 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 7.460 -1.848 1.480 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 10.661 0.804 2.441 1.00 0.00 H new ATOM 0 HH2 TRP A 76 9.005 -0.877 3.118 1.00 0.00 H new ATOM 441 N THR A 77 10.883 4.075 -3.830 1.00 0.00 N ATOM 442 CA THR A 77 11.826 4.667 -4.767 1.00 0.00 C ATOM 443 C THR A 77 12.528 3.533 -5.516 1.00 0.00 C ATOM 444 O THR A 77 13.195 3.728 -6.535 1.00 0.00 O ATOM 445 CB THR A 77 12.846 5.582 -4.049 1.00 0.00 C ATOM 446 OG1 THR A 77 13.865 6.014 -4.959 1.00 0.00 O ATOM 447 CG2 THR A 77 13.474 4.876 -2.860 1.00 0.00 C ATOM 0 H THR A 77 11.158 4.130 -2.849 1.00 0.00 H new ATOM 0 HA THR A 77 11.290 5.302 -5.472 1.00 0.00 H new ATOM 0 HB THR A 77 12.307 6.456 -3.683 1.00 0.00 H new ATOM 0 HG1 THR A 77 14.500 6.593 -4.488 1.00 0.00 H new ATOM 0 HG21 THR A 77 14.186 5.543 -2.375 1.00 0.00 H new ATOM 0 HG22 THR A 77 12.696 4.598 -2.149 1.00 0.00 H new ATOM 0 HG23 THR A 77 13.991 3.979 -3.201 1.00 0.00 H new ATOM 507 N ALA A 82 8.342 -2.721 -7.262 1.00 0.00 N ATOM 508 CA ALA A 82 7.204 -2.405 -6.394 1.00 0.00 C ATOM 509 C ALA A 82 6.457 -3.674 -6.002 1.00 0.00 C ATOM 510 O ALA A 82 6.192 -4.536 -6.847 1.00 0.00 O ATOM 511 CB ALA A 82 6.254 -1.426 -7.074 1.00 0.00 C ATOM 0 HA ALA A 82 7.594 -1.935 -5.491 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.418 -1.208 -6.409 1.00 0.00 H new ATOM 0 HB2 ALA A 82 6.786 -0.502 -7.303 1.00 0.00 H new ATOM 0 HB3 ALA A 82 5.877 -1.866 -7.997 1.00 0.00 H new ATOM 517 N THR A 83 6.121 -3.781 -4.727 1.00 0.00 N ATOM 518 CA THR A 83 5.539 -5.000 -4.199 1.00 0.00 C ATOM 519 C THR A 83 4.249 -4.718 -3.442 1.00 0.00 C ATOM 520 O THR A 83 4.080 -3.659 -2.830 1.00 0.00 O ATOM 521 CB THR A 83 6.541 -5.745 -3.284 1.00 0.00 C ATOM 522 OG1 THR A 83 5.964 -6.956 -2.771 1.00 0.00 O ATOM 523 CG2 THR A 83 6.998 -4.867 -2.128 1.00 0.00 C ATOM 0 H THR A 83 6.242 -3.037 -4.040 1.00 0.00 H new ATOM 0 HA THR A 83 5.303 -5.639 -5.050 1.00 0.00 H new ATOM 0 HB THR A 83 7.409 -5.994 -3.894 1.00 0.00 H new ATOM 0 HG1 THR A 83 6.615 -7.411 -2.197 1.00 0.00 H new ATOM 0 HG21 THR A 83 7.701 -5.421 -1.506 1.00 0.00 H new ATOM 0 HG22 THR A 83 7.486 -3.975 -2.520 1.00 0.00 H new ATOM 0 HG23 THR A 83 6.135 -4.575 -1.529 1.00 0.00 H new ATOM 531 N TRP A 84 3.334 -5.666 -3.526 1.00 0.00 N ATOM 532 CA TRP A 84 2.094 -5.618 -2.777 1.00 0.00 C ATOM 533 C TRP A 84 2.326 -6.111 -1.358 1.00 0.00 C ATOM 534 O TRP A 84 2.512 -7.305 -1.126 1.00 0.00 O ATOM 535 CB TRP A 84 1.017 -6.466 -3.456 1.00 0.00 C ATOM 536 CG TRP A 84 0.555 -5.914 -4.766 1.00 0.00 C ATOM 537 CD1 TRP A 84 1.138 -6.094 -5.987 1.00 0.00 C ATOM 538 CD2 TRP A 84 -0.594 -5.091 -4.987 1.00 0.00 C ATOM 539 NE1 TRP A 84 0.425 -5.425 -6.949 1.00 0.00 N ATOM 540 CE2 TRP A 84 -0.645 -4.809 -6.363 1.00 0.00 C ATOM 541 CE3 TRP A 84 -1.586 -4.570 -4.157 1.00 0.00 C ATOM 542 CZ2 TRP A 84 -1.645 -4.019 -6.925 1.00 0.00 C ATOM 543 CZ3 TRP A 84 -2.575 -3.788 -4.714 1.00 0.00 C ATOM 544 CH2 TRP A 84 -2.602 -3.523 -6.087 1.00 0.00 C ATOM 0 H TRP A 84 3.431 -6.492 -4.117 1.00 0.00 H new ATOM 0 HA TRP A 84 1.749 -4.584 -2.746 1.00 0.00 H new ATOM 0 HB2 TRP A 84 1.405 -7.473 -3.612 1.00 0.00 H new ATOM 0 HB3 TRP A 84 0.161 -6.554 -2.787 1.00 0.00 H new ATOM 0 HD1 TRP A 84 2.029 -6.677 -6.169 1.00 0.00 H new ATOM 0 HE1 TRP A 84 0.656 -5.392 -7.942 1.00 0.00 H new ATOM 0 HE3 TRP A 84 -1.580 -4.776 -3.097 1.00 0.00 H new ATOM 0 HZ2 TRP A 84 -1.663 -3.807 -7.984 1.00 0.00 H new ATOM 0 HZ3 TRP A 84 -3.343 -3.372 -4.079 1.00 0.00 H new ATOM 0 HH2 TRP A 84 -3.396 -2.914 -6.493 1.00 0.00 H new ATOM 555 N GLU A 85 2.330 -5.186 -0.424 1.00 0.00 N ATOM 556 CA GLU A 85 2.535 -5.510 0.973 1.00 0.00 C ATOM 557 C GLU A 85 1.200 -5.502 1.703 1.00 0.00 C ATOM 558 O GLU A 85 0.293 -4.752 1.346 1.00 0.00 O ATOM 559 CB GLU A 85 3.497 -4.502 1.610 1.00 0.00 C ATOM 560 CG GLU A 85 4.889 -4.535 1.009 1.00 0.00 C ATOM 561 CD GLU A 85 5.716 -5.701 1.505 1.00 0.00 C ATOM 562 OE1 GLU A 85 5.431 -6.849 1.120 1.00 0.00 O ATOM 563 OE2 GLU A 85 6.664 -5.471 2.282 1.00 0.00 O ATOM 0 H GLU A 85 2.192 -4.192 -0.608 1.00 0.00 H new ATOM 0 HA GLU A 85 2.974 -6.505 1.050 1.00 0.00 H new ATOM 0 HB2 GLU A 85 3.085 -3.499 1.500 1.00 0.00 H new ATOM 0 HB3 GLU A 85 3.566 -4.703 2.679 1.00 0.00 H new ATOM 0 HG2 GLU A 85 4.809 -4.588 -0.077 1.00 0.00 H new ATOM 0 HG3 GLU A 85 5.404 -3.604 1.246 1.00 0.00 H new ATOM 570 N PRO A 86 1.054 -6.355 2.716 1.00 0.00 N ATOM 571 CA PRO A 86 -0.154 -6.407 3.537 1.00 0.00 C ATOM 572 C PRO A 86 -0.234 -5.230 4.507 1.00 0.00 C ATOM 573 O PRO A 86 0.793 -4.807 5.038 1.00 0.00 O ATOM 574 CB PRO A 86 0.001 -7.722 4.304 1.00 0.00 C ATOM 575 CG PRO A 86 1.473 -7.940 4.386 1.00 0.00 C ATOM 576 CD PRO A 86 2.062 -7.345 3.131 1.00 0.00 C ATOM 0 HA PRO A 86 -1.064 -6.352 2.940 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -0.446 -7.657 5.296 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -0.493 -8.544 3.785 1.00 0.00 H new ATOM 0 HG2 PRO A 86 1.887 -7.462 5.274 1.00 0.00 H new ATOM 0 HG3 PRO A 86 1.705 -9.003 4.458 1.00 0.00 H new ATOM 0 HD2 PRO A 86 3.028 -6.878 3.323 1.00 0.00 H new ATOM 0 HD3 PRO A 86 2.221 -8.103 2.364 1.00 0.00 H new ATOM 584 N GLN A 87 -1.442 -4.694 4.709 1.00 0.00 N ATOM 585 CA GLN A 87 -1.665 -3.488 5.525 1.00 0.00 C ATOM 586 C GLN A 87 -0.805 -3.455 6.785 1.00 0.00 C ATOM 587 O GLN A 87 -0.188 -2.435 7.093 1.00 0.00 O ATOM 588 CB GLN A 87 -3.130 -3.393 5.940 1.00 0.00 C ATOM 589 CG GLN A 87 -4.111 -3.404 4.783 1.00 0.00 C ATOM 590 CD GLN A 87 -5.536 -3.172 5.241 1.00 0.00 C ATOM 591 OE1 GLN A 87 -6.483 -3.672 4.641 1.00 0.00 O ATOM 592 NE2 GLN A 87 -5.696 -2.415 6.313 1.00 0.00 N ATOM 0 H GLN A 87 -2.297 -5.083 4.312 1.00 0.00 H new ATOM 0 HA GLN A 87 -1.383 -2.642 4.899 1.00 0.00 H new ATOM 0 HB2 GLN A 87 -3.361 -4.225 6.605 1.00 0.00 H new ATOM 0 HB3 GLN A 87 -3.274 -2.477 6.514 1.00 0.00 H new ATOM 0 HG2 GLN A 87 -3.832 -2.633 4.064 1.00 0.00 H new ATOM 0 HG3 GLN A 87 -4.049 -4.361 4.265 1.00 0.00 H new ATOM 0 HE21 GLN A 87 -4.882 -2.018 6.783 1.00 0.00 H new ATOM 0 HE22 GLN A 87 -6.633 -2.228 6.670 1.00 0.00 H new ATOM 601 N ASP A 88 -0.769 -4.579 7.491 1.00 0.00 N ATOM 602 CA ASP A 88 -0.041 -4.703 8.755 1.00 0.00 C ATOM 603 C ASP A 88 1.426 -4.305 8.606 1.00 0.00 C ATOM 604 O ASP A 88 2.039 -3.790 9.542 1.00 0.00 O ATOM 605 CB ASP A 88 -0.130 -6.145 9.260 1.00 0.00 C ATOM 606 CG ASP A 88 -1.561 -6.633 9.378 1.00 0.00 C ATOM 607 OD1 ASP A 88 -2.156 -6.999 8.340 1.00 0.00 O ATOM 608 OD2 ASP A 88 -2.101 -6.649 10.504 1.00 0.00 O ATOM 0 H ASP A 88 -1.244 -5.435 7.205 1.00 0.00 H new ATOM 0 HA ASP A 88 -0.502 -4.024 9.473 1.00 0.00 H new ATOM 0 HB2 ASP A 88 0.418 -6.798 8.581 1.00 0.00 H new ATOM 0 HB3 ASP A 88 0.356 -6.216 10.233 1.00 0.00 H new ATOM 613 N ASN A 89 1.977 -4.538 7.424 1.00 0.00 N ATOM 614 CA ASN A 89 3.379 -4.241 7.150 1.00 0.00 C ATOM 615 C ASN A 89 3.510 -2.909 6.417 1.00 0.00 C ATOM 616 O ASN A 89 4.551 -2.256 6.469 1.00 0.00 O ATOM 617 CB ASN A 89 3.994 -5.367 6.312 1.00 0.00 C ATOM 618 CG ASN A 89 5.496 -5.231 6.138 1.00 0.00 C ATOM 619 OD1 ASN A 89 6.272 -5.727 6.956 1.00 0.00 O ATOM 620 ND2 ASN A 89 5.917 -4.578 5.066 1.00 0.00 N ATOM 0 H ASN A 89 1.471 -4.935 6.632 1.00 0.00 H new ATOM 0 HA ASN A 89 3.913 -4.167 8.097 1.00 0.00 H new ATOM 0 HB2 ASN A 89 3.775 -6.324 6.785 1.00 0.00 H new ATOM 0 HB3 ASN A 89 3.521 -5.381 5.330 1.00 0.00 H new ATOM 0 HD21 ASN A 89 6.917 -4.471 4.894 1.00 0.00 H new ATOM 0 HD22 ASN A 89 5.242 -4.182 4.412 1.00 0.00 H new ATOM 627 N VAL A 90 2.446 -2.514 5.731 1.00 0.00 N ATOM 628 CA VAL A 90 2.440 -1.268 4.978 1.00 0.00 C ATOM 629 C VAL A 90 2.437 -0.067 5.918 1.00 0.00 C ATOM 630 O VAL A 90 1.725 -0.051 6.923 1.00 0.00 O ATOM 631 CB VAL A 90 1.219 -1.176 4.034 1.00 0.00 C ATOM 632 CG1 VAL A 90 1.266 0.103 3.217 1.00 0.00 C ATOM 633 CG2 VAL A 90 1.174 -2.368 3.107 1.00 0.00 C ATOM 0 H VAL A 90 1.574 -3.040 5.681 1.00 0.00 H new ATOM 0 HA VAL A 90 3.348 -1.258 4.375 1.00 0.00 H new ATOM 0 HB VAL A 90 0.319 -1.169 4.649 1.00 0.00 H new ATOM 0 HG11 VAL A 90 0.398 0.147 2.560 1.00 0.00 H new ATOM 0 HG12 VAL A 90 1.258 0.963 3.887 1.00 0.00 H new ATOM 0 HG13 VAL A 90 2.176 0.118 2.617 1.00 0.00 H new ATOM 0 HG21 VAL A 90 0.308 -2.286 2.450 1.00 0.00 H new ATOM 0 HG22 VAL A 90 2.083 -2.397 2.507 1.00 0.00 H new ATOM 0 HG23 VAL A 90 1.098 -3.283 3.694 1.00 0.00 H new ATOM 643 N ASP A 91 3.259 0.924 5.587 1.00 0.00 N ATOM 644 CA ASP A 91 3.326 2.166 6.350 1.00 0.00 C ATOM 645 C ASP A 91 1.952 2.825 6.392 1.00 0.00 C ATOM 646 O ASP A 91 1.422 3.246 5.360 1.00 0.00 O ATOM 647 CB ASP A 91 4.349 3.113 5.721 1.00 0.00 C ATOM 648 CG ASP A 91 4.584 4.363 6.545 1.00 0.00 C ATOM 649 OD1 ASP A 91 5.457 4.330 7.442 1.00 0.00 O ATOM 650 OD2 ASP A 91 3.913 5.386 6.296 1.00 0.00 O ATOM 0 H ASP A 91 3.893 0.890 4.789 1.00 0.00 H new ATOM 0 HA ASP A 91 3.639 1.941 7.370 1.00 0.00 H new ATOM 0 HB2 ASP A 91 5.294 2.585 5.594 1.00 0.00 H new ATOM 0 HB3 ASP A 91 4.007 3.399 4.726 1.00 0.00 H new ATOM 655 N SER A 92 1.385 2.914 7.587 1.00 0.00 N ATOM 656 CA SER A 92 0.010 3.363 7.758 1.00 0.00 C ATOM 657 C SER A 92 -0.127 4.853 7.480 1.00 0.00 C ATOM 658 O SER A 92 -1.218 5.339 7.177 1.00 0.00 O ATOM 659 CB SER A 92 -0.482 3.034 9.167 1.00 0.00 C ATOM 660 OG SER A 92 0.477 3.407 10.142 1.00 0.00 O ATOM 0 H SER A 92 1.860 2.679 8.459 1.00 0.00 H new ATOM 0 HA SER A 92 -0.609 2.833 7.034 1.00 0.00 H new ATOM 0 HB2 SER A 92 -1.421 3.554 9.358 1.00 0.00 H new ATOM 0 HB3 SER A 92 -0.687 1.966 9.244 1.00 0.00 H new ATOM 0 HG SER A 92 0.138 3.188 11.035 1.00 0.00 H new ATOM 666 N THR A 93 0.981 5.570 7.567 1.00 0.00 N ATOM 667 CA THR A 93 0.991 6.988 7.270 1.00 0.00 C ATOM 668 C THR A 93 0.736 7.199 5.781 1.00 0.00 C ATOM 669 O THR A 93 -0.048 8.059 5.382 1.00 0.00 O ATOM 670 CB THR A 93 2.334 7.626 7.671 1.00 0.00 C ATOM 671 OG1 THR A 93 2.672 7.238 9.012 1.00 0.00 O ATOM 672 CG2 THR A 93 2.266 9.143 7.581 1.00 0.00 C ATOM 0 H THR A 93 1.887 5.190 7.842 1.00 0.00 H new ATOM 0 HA THR A 93 0.202 7.470 7.847 1.00 0.00 H new ATOM 0 HB THR A 93 3.100 7.274 6.980 1.00 0.00 H new ATOM 0 HG1 THR A 93 3.528 7.644 9.264 1.00 0.00 H new ATOM 0 HG21 THR A 93 3.227 9.568 7.869 1.00 0.00 H new ATOM 0 HG22 THR A 93 2.032 9.437 6.558 1.00 0.00 H new ATOM 0 HG23 THR A 93 1.490 9.513 8.251 1.00 0.00 H new ATOM 680 N LEU A 94 1.388 6.378 4.970 1.00 0.00 N ATOM 681 CA LEU A 94 1.181 6.394 3.531 1.00 0.00 C ATOM 682 C LEU A 94 -0.199 5.847 3.185 1.00 0.00 C ATOM 683 O LEU A 94 -0.874 6.362 2.297 1.00 0.00 O ATOM 684 CB LEU A 94 2.267 5.574 2.841 1.00 0.00 C ATOM 685 CG LEU A 94 3.691 6.074 3.070 1.00 0.00 C ATOM 686 CD1 LEU A 94 4.695 5.037 2.615 1.00 0.00 C ATOM 687 CD2 LEU A 94 3.914 7.389 2.343 1.00 0.00 C ATOM 0 H LEU A 94 2.069 5.688 5.288 1.00 0.00 H new ATOM 0 HA LEU A 94 1.239 7.424 3.179 1.00 0.00 H new ATOM 0 HB2 LEU A 94 2.199 4.543 3.188 1.00 0.00 H new ATOM 0 HB3 LEU A 94 2.069 5.564 1.769 1.00 0.00 H new ATOM 0 HG LEU A 94 3.832 6.243 4.138 1.00 0.00 H new ATOM 0 HD11 LEU A 94 5.705 5.409 2.785 1.00 0.00 H new ATOM 0 HD12 LEU A 94 4.548 4.116 3.179 1.00 0.00 H new ATOM 0 HD13 LEU A 94 4.556 4.838 1.552 1.00 0.00 H new ATOM 0 HD21 LEU A 94 4.934 7.732 2.516 1.00 0.00 H new ATOM 0 HD22 LEU A 94 3.756 7.245 1.274 1.00 0.00 H new ATOM 0 HD23 LEU A 94 3.212 8.135 2.716 1.00 0.00 H new ATOM 699 N VAL A 95 -0.622 4.807 3.899 1.00 0.00 N ATOM 700 CA VAL A 95 -1.955 4.239 3.706 1.00 0.00 C ATOM 701 C VAL A 95 -3.024 5.296 3.889 1.00 0.00 C ATOM 702 O VAL A 95 -3.968 5.365 3.109 1.00 0.00 O ATOM 703 CB VAL A 95 -2.220 3.057 4.658 1.00 0.00 C ATOM 704 CG1 VAL A 95 -3.692 2.675 4.691 1.00 0.00 C ATOM 705 CG2 VAL A 95 -1.408 1.877 4.211 1.00 0.00 C ATOM 0 H VAL A 95 -0.064 4.341 4.614 1.00 0.00 H new ATOM 0 HA VAL A 95 -1.995 3.864 2.683 1.00 0.00 H new ATOM 0 HB VAL A 95 -1.933 3.361 5.665 1.00 0.00 H new ATOM 0 HG11 VAL A 95 -3.835 1.838 5.374 1.00 0.00 H new ATOM 0 HG12 VAL A 95 -4.281 3.526 5.032 1.00 0.00 H new ATOM 0 HG13 VAL A 95 -4.016 2.387 3.691 1.00 0.00 H new ATOM 0 HG21 VAL A 95 -1.590 1.036 4.880 1.00 0.00 H new ATOM 0 HG22 VAL A 95 -1.694 1.602 3.196 1.00 0.00 H new ATOM 0 HG23 VAL A 95 -0.349 2.135 4.232 1.00 0.00 H new ATOM 715 N LEU A 96 -2.848 6.134 4.901 1.00 0.00 N ATOM 716 CA LEU A 96 -3.766 7.235 5.151 1.00 0.00 C ATOM 717 C LEU A 96 -3.927 8.087 3.903 1.00 0.00 C ATOM 718 O LEU A 96 -5.018 8.564 3.602 1.00 0.00 O ATOM 719 CB LEU A 96 -3.266 8.101 6.307 1.00 0.00 C ATOM 720 CG LEU A 96 -3.419 7.481 7.695 1.00 0.00 C ATOM 721 CD1 LEU A 96 -2.906 8.436 8.762 1.00 0.00 C ATOM 722 CD2 LEU A 96 -4.872 7.119 7.952 1.00 0.00 C ATOM 0 H LEU A 96 -2.075 6.071 5.564 1.00 0.00 H new ATOM 0 HA LEU A 96 -4.735 6.814 5.420 1.00 0.00 H new ATOM 0 HB2 LEU A 96 -2.213 8.328 6.142 1.00 0.00 H new ATOM 0 HB3 LEU A 96 -3.803 9.049 6.289 1.00 0.00 H new ATOM 0 HG LEU A 96 -2.824 6.569 7.738 1.00 0.00 H new ATOM 0 HD11 LEU A 96 -3.022 7.980 9.745 1.00 0.00 H new ATOM 0 HD12 LEU A 96 -1.852 8.649 8.583 1.00 0.00 H new ATOM 0 HD13 LEU A 96 -3.476 9.364 8.724 1.00 0.00 H new ATOM 0 HD21 LEU A 96 -4.967 6.678 8.944 1.00 0.00 H new ATOM 0 HD22 LEU A 96 -5.487 8.017 7.894 1.00 0.00 H new ATOM 0 HD23 LEU A 96 -5.206 6.401 7.203 1.00 0.00 H new ATOM 734 N LEU A 97 -2.842 8.228 3.154 1.00 0.00 N ATOM 735 CA LEU A 97 -2.840 9.052 1.959 1.00 0.00 C ATOM 736 C LEU A 97 -3.679 8.398 0.873 1.00 0.00 C ATOM 737 O LEU A 97 -4.336 9.080 0.088 1.00 0.00 O ATOM 738 CB LEU A 97 -1.406 9.267 1.467 1.00 0.00 C ATOM 739 CG LEU A 97 -0.424 9.732 2.543 1.00 0.00 C ATOM 740 CD1 LEU A 97 0.969 9.902 1.961 1.00 0.00 C ATOM 741 CD2 LEU A 97 -0.902 11.028 3.177 1.00 0.00 C ATOM 0 H LEU A 97 -1.949 7.779 3.357 1.00 0.00 H new ATOM 0 HA LEU A 97 -3.274 10.023 2.199 1.00 0.00 H new ATOM 0 HB2 LEU A 97 -1.040 8.334 1.039 1.00 0.00 H new ATOM 0 HB3 LEU A 97 -1.419 10.003 0.663 1.00 0.00 H new ATOM 0 HG LEU A 97 -0.378 8.967 3.318 1.00 0.00 H new ATOM 0 HD11 LEU A 97 1.652 10.233 2.743 1.00 0.00 H new ATOM 0 HD12 LEU A 97 1.314 8.950 1.558 1.00 0.00 H new ATOM 0 HD13 LEU A 97 0.942 10.645 1.164 1.00 0.00 H new ATOM 0 HD21 LEU A 97 -0.191 11.344 3.940 1.00 0.00 H new ATOM 0 HD22 LEU A 97 -0.980 11.800 2.412 1.00 0.00 H new ATOM 0 HD23 LEU A 97 -1.879 10.871 3.634 1.00 0.00 H new ATOM 753 N TYR A 98 -3.685 7.070 0.856 1.00 0.00 N ATOM 754 CA TYR A 98 -4.441 6.336 -0.146 1.00 0.00 C ATOM 755 C TYR A 98 -5.899 6.226 0.278 1.00 0.00 C ATOM 756 O TYR A 98 -6.803 6.386 -0.540 1.00 0.00 O ATOM 757 CB TYR A 98 -3.855 4.943 -0.392 1.00 0.00 C ATOM 758 CG TYR A 98 -4.581 4.181 -1.484 1.00 0.00 C ATOM 759 CD1 TYR A 98 -4.271 4.382 -2.825 1.00 0.00 C ATOM 760 CD2 TYR A 98 -5.591 3.278 -1.175 1.00 0.00 C ATOM 761 CE1 TYR A 98 -4.945 3.703 -3.825 1.00 0.00 C ATOM 762 CE2 TYR A 98 -6.271 2.598 -2.168 1.00 0.00 C ATOM 763 CZ TYR A 98 -5.944 2.813 -3.490 1.00 0.00 C ATOM 764 OH TYR A 98 -6.629 2.140 -4.480 1.00 0.00 O ATOM 0 H TYR A 98 -3.178 6.485 1.520 1.00 0.00 H new ATOM 0 HA TYR A 98 -4.377 6.890 -1.083 1.00 0.00 H new ATOM 0 HB2 TYR A 98 -2.803 5.039 -0.661 1.00 0.00 H new ATOM 0 HB3 TYR A 98 -3.896 4.369 0.533 1.00 0.00 H new ATOM 0 HD1 TYR A 98 -3.491 5.080 -3.090 1.00 0.00 H new ATOM 0 HD2 TYR A 98 -5.849 3.104 -0.141 1.00 0.00 H new ATOM 0 HE1 TYR A 98 -4.690 3.869 -4.861 1.00 0.00 H new ATOM 0 HE2 TYR A 98 -7.055 1.901 -1.909 1.00 0.00 H new ATOM 0 HH TYR A 98 -7.298 1.552 -4.073 1.00 0.00 H new ATOM 774 N GLN A 99 -6.126 5.948 1.559 1.00 0.00 N ATOM 775 CA GLN A 99 -7.481 5.957 2.102 1.00 0.00 C ATOM 776 C GLN A 99 -8.167 7.293 1.825 1.00 0.00 C ATOM 777 O GLN A 99 -9.356 7.333 1.510 1.00 0.00 O ATOM 778 CB GLN A 99 -7.485 5.680 3.606 1.00 0.00 C ATOM 779 CG GLN A 99 -7.052 4.269 3.971 1.00 0.00 C ATOM 780 CD GLN A 99 -7.260 3.963 5.443 1.00 0.00 C ATOM 781 OE1 GLN A 99 -6.375 4.188 6.268 1.00 0.00 O ATOM 782 NE2 GLN A 99 -8.431 3.445 5.789 1.00 0.00 N ATOM 0 H GLN A 99 -5.398 5.716 2.234 1.00 0.00 H new ATOM 0 HA GLN A 99 -8.033 5.160 1.604 1.00 0.00 H new ATOM 0 HB2 GLN A 99 -6.823 6.392 4.099 1.00 0.00 H new ATOM 0 HB3 GLN A 99 -8.488 5.855 3.996 1.00 0.00 H new ATOM 0 HG2 GLN A 99 -7.613 3.553 3.371 1.00 0.00 H new ATOM 0 HG3 GLN A 99 -5.999 4.139 3.721 1.00 0.00 H new ATOM 0 HE21 GLN A 99 -9.142 3.272 5.078 1.00 0.00 H new ATOM 0 HE22 GLN A 99 -8.621 3.220 6.766 1.00 0.00 H new ATOM 791 N GLN A 100 -7.413 8.384 1.930 1.00 0.00 N ATOM 792 CA GLN A 100 -7.959 9.711 1.656 1.00 0.00 C ATOM 793 C GLN A 100 -8.185 9.936 0.159 1.00 0.00 C ATOM 794 O GLN A 100 -8.911 10.851 -0.232 1.00 0.00 O ATOM 795 CB GLN A 100 -7.050 10.805 2.222 1.00 0.00 C ATOM 796 CG GLN A 100 -6.992 10.823 3.741 1.00 0.00 C ATOM 797 CD GLN A 100 -8.357 10.970 4.383 1.00 0.00 C ATOM 798 OE1 GLN A 100 -9.033 9.984 4.684 1.00 0.00 O ATOM 799 NE2 GLN A 100 -8.773 12.204 4.597 1.00 0.00 N ATOM 0 H GLN A 100 -6.430 8.377 2.201 1.00 0.00 H new ATOM 0 HA GLN A 100 -8.928 9.766 2.153 1.00 0.00 H new ATOM 0 HB2 GLN A 100 -6.042 10.667 1.830 1.00 0.00 H new ATOM 0 HB3 GLN A 100 -7.400 11.775 1.869 1.00 0.00 H new ATOM 0 HG2 GLN A 100 -6.528 9.901 4.093 1.00 0.00 H new ATOM 0 HG3 GLN A 100 -6.353 11.645 4.065 1.00 0.00 H new ATOM 0 HE21 GLN A 100 -8.184 12.994 4.334 1.00 0.00 H new ATOM 0 HE22 GLN A 100 -9.684 12.368 5.026 1.00 0.00 H new ATOM 808 N GLN A 101 -7.566 9.107 -0.679 1.00 0.00 N ATOM 809 CA GLN A 101 -7.776 9.184 -2.126 1.00 0.00 C ATOM 810 C GLN A 101 -9.100 8.535 -2.504 1.00 0.00 C ATOM 811 O GLN A 101 -9.608 8.721 -3.608 1.00 0.00 O ATOM 812 CB GLN A 101 -6.638 8.503 -2.891 1.00 0.00 C ATOM 813 CG GLN A 101 -5.312 9.238 -2.811 1.00 0.00 C ATOM 814 CD GLN A 101 -4.205 8.546 -3.585 1.00 0.00 C ATOM 815 OE1 GLN A 101 -4.559 7.864 -4.666 1.00 0.00 O flip ATOM 816 NE2 GLN A 101 -3.033 8.630 -3.219 1.00 0.00 N flip ATOM 0 H GLN A 101 -6.918 8.377 -0.384 1.00 0.00 H new ATOM 0 HA GLN A 101 -7.795 10.239 -2.400 1.00 0.00 H new ATOM 0 HB2 GLN A 101 -6.506 7.493 -2.502 1.00 0.00 H new ATOM 0 HB3 GLN A 101 -6.925 8.406 -3.938 1.00 0.00 H new ATOM 0 HG2 GLN A 101 -5.440 10.250 -3.196 1.00 0.00 H new ATOM 0 HG3 GLN A 101 -5.015 9.329 -1.766 1.00 0.00 H new ATOM 0 HE21 GLN A 101 -2.797 9.163 -2.382 1.00 0.00 H new ATOM 0 HE22 GLN A 101 -2.298 8.166 -3.753 1.00 0.00 H new