USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 350 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 NoAdj-H: A 14 HIS HD1 : A 14 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 39 HIS HD1 : A 39 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 42 HIS HD1 : A 42 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 36 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 168:sc= -0.95 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc=-0.00462 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc=-0.00084 X(o=-0.00084,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.0815 X(o=-0.081,f=-0.088) USER MOD Single : A 37 HIS : no HD1:sc= -1.23 K(o=-1.2,f=-3.1!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.588 -25.226 -4.548 1.00 0.00 N ATOM 2 CA GLY A 1 -11.334 -24.047 -5.355 1.00 0.00 C ATOM 3 C GLY A 1 -11.335 -22.772 -4.535 1.00 0.00 C ATOM 4 O GLY A 1 -12.345 -22.072 -4.464 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.577 -26.071 -5.154 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.851 -25.313 -3.819 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.518 -25.140 -4.091 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.371 -24.153 -5.855 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.092 -23.974 -6.135 1.00 0.00 H new ATOM 8 N SER A 2 -10.200 -22.471 -3.912 1.00 0.00 N ATOM 9 CA SER A 2 -10.075 -21.274 -3.088 1.00 0.00 C ATOM 10 C SER A 2 -10.574 -20.043 -3.838 1.00 0.00 C ATOM 11 O SER A 2 -10.695 -20.056 -5.063 1.00 0.00 O ATOM 12 CB SER A 2 -8.619 -21.071 -2.663 1.00 0.00 C ATOM 13 OG SER A 2 -8.324 -21.807 -1.489 1.00 0.00 O ATOM 0 H SER A 2 -9.354 -23.039 -3.962 1.00 0.00 H new ATOM 0 HA SER A 2 -10.690 -21.410 -2.198 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.955 -21.384 -3.469 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.432 -20.011 -2.489 1.00 0.00 H new ATOM 0 HG SER A 2 -7.388 -21.662 -1.239 1.00 0.00 H new ATOM 19 N SER A 3 -10.862 -18.980 -3.094 1.00 0.00 N ATOM 20 CA SER A 3 -11.352 -17.741 -3.687 1.00 0.00 C ATOM 21 C SER A 3 -10.245 -17.039 -4.469 1.00 0.00 C ATOM 22 O SER A 3 -9.060 -17.276 -4.239 1.00 0.00 O ATOM 23 CB SER A 3 -11.894 -16.811 -2.601 1.00 0.00 C ATOM 24 OG SER A 3 -12.272 -15.558 -3.145 1.00 0.00 O ATOM 0 H SER A 3 -10.764 -18.952 -2.079 1.00 0.00 H new ATOM 0 HA SER A 3 -12.158 -17.990 -4.377 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.753 -17.275 -2.116 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.135 -16.663 -1.832 1.00 0.00 H new ATOM 0 HG SER A 3 -12.788 -15.055 -2.481 1.00 0.00 H new ATOM 30 N GLY A 4 -10.643 -16.172 -5.395 1.00 0.00 N ATOM 31 CA GLY A 4 -9.674 -15.448 -6.197 1.00 0.00 C ATOM 32 C GLY A 4 -9.851 -13.945 -6.104 1.00 0.00 C ATOM 33 O GLY A 4 -10.956 -13.457 -5.868 1.00 0.00 O ATOM 0 H GLY A 4 -11.618 -15.958 -5.604 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.668 -15.713 -5.872 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.765 -15.758 -7.238 1.00 0.00 H new ATOM 37 N SER A 5 -8.759 -13.210 -6.287 1.00 0.00 N ATOM 38 CA SER A 5 -8.797 -11.754 -6.216 1.00 0.00 C ATOM 39 C SER A 5 -9.780 -11.288 -5.146 1.00 0.00 C ATOM 40 O SER A 5 -10.523 -10.327 -5.346 1.00 0.00 O ATOM 41 CB SER A 5 -9.187 -11.166 -7.573 1.00 0.00 C ATOM 42 OG SER A 5 -8.157 -11.360 -8.528 1.00 0.00 O ATOM 0 H SER A 5 -7.837 -13.599 -6.486 1.00 0.00 H new ATOM 0 HA SER A 5 -7.801 -11.402 -5.948 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.106 -11.634 -7.925 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.392 -10.101 -7.466 1.00 0.00 H new ATOM 0 HG SER A 5 -8.431 -10.977 -9.387 1.00 0.00 H new ATOM 48 N SER A 6 -9.778 -11.976 -4.009 1.00 0.00 N ATOM 49 CA SER A 6 -10.672 -11.637 -2.908 1.00 0.00 C ATOM 50 C SER A 6 -10.163 -10.412 -2.154 1.00 0.00 C ATOM 51 O SER A 6 -10.934 -9.519 -1.805 1.00 0.00 O ATOM 52 CB SER A 6 -10.807 -12.821 -1.949 1.00 0.00 C ATOM 53 OG SER A 6 -9.550 -13.180 -1.402 1.00 0.00 O ATOM 0 H SER A 6 -9.167 -12.772 -3.826 1.00 0.00 H new ATOM 0 HA SER A 6 -11.652 -11.405 -3.326 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.497 -12.565 -1.145 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.234 -13.674 -2.477 1.00 0.00 H new ATOM 0 HG SER A 6 -9.663 -13.938 -0.791 1.00 0.00 H new ATOM 59 N GLY A 7 -8.857 -10.378 -1.904 1.00 0.00 N ATOM 60 CA GLY A 7 -8.266 -9.260 -1.193 1.00 0.00 C ATOM 61 C GLY A 7 -7.277 -8.489 -2.044 1.00 0.00 C ATOM 62 O GLY A 7 -6.099 -8.838 -2.108 1.00 0.00 O ATOM 0 H GLY A 7 -8.198 -11.105 -2.182 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.056 -8.587 -0.860 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.762 -9.627 -0.299 1.00 0.00 H new ATOM 66 N GLU A 8 -7.758 -7.438 -2.701 1.00 0.00 N ATOM 67 CA GLU A 8 -6.908 -6.617 -3.555 1.00 0.00 C ATOM 68 C GLU A 8 -5.503 -6.498 -2.970 1.00 0.00 C ATOM 69 O GLU A 8 -5.322 -6.008 -1.856 1.00 0.00 O ATOM 70 CB GLU A 8 -7.517 -5.225 -3.733 1.00 0.00 C ATOM 71 CG GLU A 8 -6.579 -4.230 -4.396 1.00 0.00 C ATOM 72 CD GLU A 8 -7.320 -3.106 -5.095 1.00 0.00 C ATOM 73 OE1 GLU A 8 -8.339 -2.636 -4.547 1.00 0.00 O ATOM 74 OE2 GLU A 8 -6.880 -2.699 -6.190 1.00 0.00 O ATOM 0 H GLU A 8 -8.731 -7.135 -2.658 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.839 -7.102 -4.529 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.425 -5.309 -4.330 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.812 -4.839 -2.757 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.912 -3.808 -3.644 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.953 -4.753 -5.119 1.00 0.00 H new ATOM 81 N SER A 9 -4.511 -6.951 -3.731 1.00 0.00 N ATOM 82 CA SER A 9 -3.123 -6.900 -3.288 1.00 0.00 C ATOM 83 C SER A 9 -2.858 -5.635 -2.478 1.00 0.00 C ATOM 84 O SER A 9 -3.462 -4.589 -2.721 1.00 0.00 O ATOM 85 CB SER A 9 -2.179 -6.956 -4.491 1.00 0.00 C ATOM 86 OG SER A 9 -2.216 -8.231 -5.108 1.00 0.00 O ATOM 0 H SER A 9 -4.643 -7.357 -4.657 1.00 0.00 H new ATOM 0 HA SER A 9 -2.939 -7.765 -2.650 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.460 -6.190 -5.214 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.162 -6.733 -4.170 1.00 0.00 H new ATOM 0 HG SER A 9 -1.606 -8.241 -5.875 1.00 0.00 H new ATOM 92 N LEU A 10 -1.950 -5.737 -1.513 1.00 0.00 N ATOM 93 CA LEU A 10 -1.603 -4.602 -0.666 1.00 0.00 C ATOM 94 C LEU A 10 -0.099 -4.550 -0.414 1.00 0.00 C ATOM 95 O LEU A 10 0.572 -5.581 -0.382 1.00 0.00 O ATOM 96 CB LEU A 10 -2.351 -4.687 0.666 1.00 0.00 C ATOM 97 CG LEU A 10 -3.858 -4.925 0.575 1.00 0.00 C ATOM 98 CD1 LEU A 10 -4.437 -5.214 1.951 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.550 -3.726 -0.056 1.00 0.00 C ATOM 0 H LEU A 10 -1.441 -6.594 -1.298 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.898 -3.690 -1.185 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.911 -5.491 1.256 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.182 -3.760 1.214 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.031 -5.794 -0.059 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.511 -5.381 1.866 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.963 -6.104 2.366 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.253 -4.365 2.609 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.622 -3.913 -0.113 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.368 -2.840 0.552 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.156 -3.565 -1.060 1.00 0.00 H new ATOM 111 N CYS A 11 0.424 -3.341 -0.235 1.00 0.00 N ATOM 112 CA CYS A 11 1.848 -3.153 0.015 1.00 0.00 C ATOM 113 C CYS A 11 2.294 -3.943 1.242 1.00 0.00 C ATOM 114 O CYS A 11 1.648 -3.925 2.291 1.00 0.00 O ATOM 115 CB CYS A 11 2.161 -1.668 0.209 1.00 0.00 C ATOM 116 SG CYS A 11 3.896 -1.224 -0.124 1.00 0.00 S ATOM 0 H CYS A 11 -0.118 -2.477 -0.259 1.00 0.00 H new ATOM 0 HA CYS A 11 2.396 -3.523 -0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.515 -1.083 -0.446 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.915 -1.387 1.233 1.00 0.00 H new ATOM 121 N PRO A 12 3.424 -4.653 1.110 1.00 0.00 N ATOM 122 CA PRO A 12 3.982 -5.462 2.198 1.00 0.00 C ATOM 123 C PRO A 12 4.536 -4.606 3.331 1.00 0.00 C ATOM 124 O PRO A 12 5.080 -5.127 4.305 1.00 0.00 O ATOM 125 CB PRO A 12 5.109 -6.243 1.517 1.00 0.00 C ATOM 126 CG PRO A 12 5.502 -5.402 0.352 1.00 0.00 C ATOM 127 CD PRO A 12 4.244 -4.721 -0.111 1.00 0.00 C ATOM 0 HA PRO A 12 3.227 -6.095 2.664 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.949 -6.398 2.194 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.771 -7.229 1.198 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.259 -4.671 0.636 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.930 -6.012 -0.443 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.449 -3.729 -0.513 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.747 -5.288 -0.898 1.00 0.00 H new ATOM 135 N GLN A 13 4.394 -3.292 3.198 1.00 0.00 N ATOM 136 CA GLN A 13 4.881 -2.364 4.212 1.00 0.00 C ATOM 137 C GLN A 13 3.764 -1.442 4.688 1.00 0.00 C ATOM 138 O GLN A 13 3.616 -1.195 5.886 1.00 0.00 O ATOM 139 CB GLN A 13 6.043 -1.536 3.660 1.00 0.00 C ATOM 140 CG GLN A 13 6.592 -0.522 4.651 1.00 0.00 C ATOM 141 CD GLN A 13 7.567 -1.137 5.635 1.00 0.00 C ATOM 142 OE1 GLN A 13 7.245 -1.329 6.808 1.00 0.00 O ATOM 143 NE2 GLN A 13 8.767 -1.452 5.162 1.00 0.00 N ATOM 0 H GLN A 13 3.946 -2.845 2.398 1.00 0.00 H new ATOM 0 HA GLN A 13 5.232 -2.947 5.063 1.00 0.00 H new ATOM 0 HB2 GLN A 13 6.846 -2.208 3.358 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.712 -1.013 2.763 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.089 0.280 4.106 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.765 -0.070 5.199 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.992 -1.276 4.183 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.464 -1.870 5.778 1.00 0.00 H new ATOM 152 N HIS A 14 2.980 -0.933 3.743 1.00 0.00 N ATOM 153 CA HIS A 14 1.875 -0.037 4.066 1.00 0.00 C ATOM 154 C HIS A 14 0.549 -0.792 4.078 1.00 0.00 C ATOM 155 O HIS A 14 -0.416 -0.362 4.711 1.00 0.00 O ATOM 156 CB HIS A 14 1.812 1.112 3.060 1.00 0.00 C ATOM 157 CG HIS A 14 3.093 1.881 2.949 1.00 0.00 C ATOM 158 ND1 HIS A 14 4.054 1.609 1.998 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.567 2.921 3.674 1.00 0.00 C ATOM 160 CE1 HIS A 14 5.065 2.446 2.145 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.794 3.254 3.155 1.00 0.00 N ATOM 0 H HIS A 14 3.089 -1.126 2.747 1.00 0.00 H new ATOM 0 HA HIS A 14 2.049 0.371 5.062 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.552 0.712 2.080 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.012 1.794 3.349 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.072 3.400 4.506 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.961 2.467 1.542 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.398 4.003 3.494 1.00 0.00 H new ATOM 169 N HIS A 15 0.509 -1.919 3.374 1.00 0.00 N ATOM 170 CA HIS A 15 -0.699 -2.733 3.303 1.00 0.00 C ATOM 171 C HIS A 15 -1.842 -1.955 2.658 1.00 0.00 C ATOM 172 O HIS A 15 -3.012 -2.192 2.957 1.00 0.00 O ATOM 173 CB HIS A 15 -1.108 -3.199 4.701 1.00 0.00 C ATOM 174 CG HIS A 15 -0.269 -4.322 5.228 1.00 0.00 C ATOM 175 ND1 HIS A 15 -0.804 -5.484 5.741 1.00 0.00 N ATOM 176 CD2 HIS A 15 1.075 -4.457 5.317 1.00 0.00 C ATOM 177 CE1 HIS A 15 0.174 -6.285 6.125 1.00 0.00 C ATOM 178 NE2 HIS A 15 1.324 -5.685 5.878 1.00 0.00 N ATOM 0 H HIS A 15 1.299 -2.289 2.845 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.484 -3.605 2.686 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.045 -2.356 5.389 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.151 -3.515 4.679 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.814 -3.734 5.005 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.053 -7.264 6.566 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.248 -6.071 6.073 1.00 0.00 H new ATOM 186 N GLU A 16 -1.494 -1.026 1.774 1.00 0.00 N ATOM 187 CA GLU A 16 -2.492 -0.213 1.089 1.00 0.00 C ATOM 188 C GLU A 16 -2.740 -0.732 -0.325 1.00 0.00 C ATOM 189 O GLU A 16 -1.960 -1.524 -0.852 1.00 0.00 O ATOM 190 CB GLU A 16 -2.041 1.249 1.035 1.00 0.00 C ATOM 191 CG GLU A 16 -2.472 2.063 2.243 1.00 0.00 C ATOM 192 CD GLU A 16 -2.065 1.421 3.555 1.00 0.00 C ATOM 193 OE1 GLU A 16 -2.638 0.368 3.903 1.00 0.00 O ATOM 194 OE2 GLU A 16 -1.173 1.972 4.233 1.00 0.00 O ATOM 0 H GLU A 16 -0.530 -0.818 1.515 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.424 -0.279 1.650 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.955 1.283 0.953 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.443 1.711 0.133 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.035 3.059 2.180 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.555 2.188 2.225 1.00 0.00 H new ATOM 201 N ALA A 17 -3.833 -0.281 -0.931 1.00 0.00 N ATOM 202 CA ALA A 17 -4.185 -0.698 -2.283 1.00 0.00 C ATOM 203 C ALA A 17 -3.003 -0.534 -3.232 1.00 0.00 C ATOM 204 O ALA A 17 -2.460 0.562 -3.381 1.00 0.00 O ATOM 205 CB ALA A 17 -5.382 0.095 -2.785 1.00 0.00 C ATOM 0 H ALA A 17 -4.490 0.374 -0.507 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.450 -1.755 -2.254 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.634 -0.227 -3.796 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.234 -0.076 -2.127 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.137 1.157 -2.793 1.00 0.00 H new ATOM 211 N LEU A 18 -2.609 -1.629 -3.873 1.00 0.00 N ATOM 212 CA LEU A 18 -1.490 -1.607 -4.809 1.00 0.00 C ATOM 213 C LEU A 18 -1.959 -1.224 -6.209 1.00 0.00 C ATOM 214 O LEU A 18 -2.474 -2.060 -6.952 1.00 0.00 O ATOM 215 CB LEU A 18 -0.802 -2.973 -4.844 1.00 0.00 C ATOM 216 CG LEU A 18 -0.019 -3.363 -3.589 1.00 0.00 C ATOM 217 CD1 LEU A 18 0.378 -4.830 -3.643 1.00 0.00 C ATOM 218 CD2 LEU A 18 1.211 -2.481 -3.432 1.00 0.00 C ATOM 0 H LEU A 18 -3.048 -2.543 -3.762 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.777 -0.857 -4.467 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.560 -3.735 -5.026 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.120 -2.992 -5.694 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.662 -3.213 -2.721 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.934 -5.090 -2.742 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.518 -5.447 -3.707 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.003 -5.006 -4.519 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.756 -2.773 -2.534 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.857 -2.599 -4.302 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.903 -1.439 -3.347 1.00 0.00 H new ATOM 230 N SER A 19 -1.775 0.043 -6.563 1.00 0.00 N ATOM 231 CA SER A 19 -2.180 0.537 -7.874 1.00 0.00 C ATOM 232 C SER A 19 -1.017 1.230 -8.577 1.00 0.00 C ATOM 233 O SER A 19 -1.219 2.085 -9.441 1.00 0.00 O ATOM 234 CB SER A 19 -3.357 1.505 -7.736 1.00 0.00 C ATOM 235 OG SER A 19 -4.535 0.823 -7.342 1.00 0.00 O ATOM 0 H SER A 19 -1.348 0.747 -5.961 1.00 0.00 H new ATOM 0 HA SER A 19 -2.489 -0.317 -8.477 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.115 2.274 -7.002 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.527 2.013 -8.685 1.00 0.00 H new ATOM 0 HG SER A 19 -5.272 1.464 -7.259 1.00 0.00 H new ATOM 241 N LEU A 20 0.201 0.855 -8.201 1.00 0.00 N ATOM 242 CA LEU A 20 1.398 1.439 -8.795 1.00 0.00 C ATOM 243 C LEU A 20 2.540 0.429 -8.824 1.00 0.00 C ATOM 244 O LEU A 20 2.587 -0.494 -8.010 1.00 0.00 O ATOM 245 CB LEU A 20 1.823 2.684 -8.014 1.00 0.00 C ATOM 246 CG LEU A 20 0.780 3.798 -7.907 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.127 4.746 -6.770 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.673 4.556 -9.222 1.00 0.00 C ATOM 0 H LEU A 20 0.385 0.149 -7.488 1.00 0.00 H new ATOM 0 HA LEU A 20 1.163 1.723 -9.821 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.103 2.378 -7.006 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.717 3.095 -8.483 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.188 3.345 -7.692 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.374 5.532 -6.709 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.152 4.194 -5.831 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.104 5.193 -6.954 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.073 5.345 -9.128 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.639 4.998 -9.467 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.377 3.869 -10.015 1.00 0.00 H new ATOM 260 N PHE A 21 3.461 0.611 -9.765 1.00 0.00 N ATOM 261 CA PHE A 21 4.605 -0.284 -9.899 1.00 0.00 C ATOM 262 C PHE A 21 5.852 0.487 -10.321 1.00 0.00 C ATOM 263 O PHE A 21 5.795 1.353 -11.195 1.00 0.00 O ATOM 264 CB PHE A 21 4.302 -1.384 -10.918 1.00 0.00 C ATOM 265 CG PHE A 21 5.529 -2.080 -11.432 1.00 0.00 C ATOM 266 CD1 PHE A 21 6.302 -1.505 -12.427 1.00 0.00 C ATOM 267 CD2 PHE A 21 5.911 -3.310 -10.919 1.00 0.00 C ATOM 268 CE1 PHE A 21 7.432 -2.143 -12.903 1.00 0.00 C ATOM 269 CE2 PHE A 21 7.040 -3.953 -11.390 1.00 0.00 C ATOM 270 CZ PHE A 21 7.802 -3.368 -12.383 1.00 0.00 C ATOM 0 H PHE A 21 3.437 1.370 -10.446 1.00 0.00 H new ATOM 0 HA PHE A 21 4.793 -0.741 -8.927 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.642 -2.120 -10.460 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.761 -0.950 -11.759 1.00 0.00 H new ATOM 0 HD1 PHE A 21 6.018 -0.546 -12.836 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.319 -3.771 -10.142 1.00 0.00 H new ATOM 0 HE1 PHE A 21 8.025 -1.684 -13.680 1.00 0.00 H new ATOM 0 HE2 PHE A 21 7.326 -4.911 -10.982 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.685 -3.868 -12.752 1.00 0.00 H new ATOM 280 N CYS A 22 6.979 0.165 -9.695 1.00 0.00 N ATOM 281 CA CYS A 22 8.241 0.827 -10.003 1.00 0.00 C ATOM 282 C CYS A 22 9.086 -0.026 -10.946 1.00 0.00 C ATOM 283 O CYS A 22 9.154 -1.247 -10.803 1.00 0.00 O ATOM 284 CB CYS A 22 9.021 1.109 -8.718 1.00 0.00 C ATOM 285 SG CYS A 22 10.576 2.023 -8.976 1.00 0.00 S ATOM 0 H CYS A 22 7.044 -0.551 -8.971 1.00 0.00 H new ATOM 0 HA CYS A 22 8.015 1.772 -10.498 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.387 1.678 -8.038 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.246 0.162 -8.227 1.00 0.00 H new ATOM 290 N TYR A 23 9.727 0.626 -11.910 1.00 0.00 N ATOM 291 CA TYR A 23 10.565 -0.072 -12.878 1.00 0.00 C ATOM 292 C TYR A 23 11.958 -0.326 -12.309 1.00 0.00 C ATOM 293 O TYR A 23 12.392 -1.471 -12.192 1.00 0.00 O ATOM 294 CB TYR A 23 10.670 0.739 -14.171 1.00 0.00 C ATOM 295 CG TYR A 23 9.606 0.396 -15.189 1.00 0.00 C ATOM 296 CD1 TYR A 23 8.260 0.400 -14.844 1.00 0.00 C ATOM 297 CD2 TYR A 23 9.947 0.066 -16.495 1.00 0.00 C ATOM 298 CE1 TYR A 23 7.285 0.087 -15.771 1.00 0.00 C ATOM 299 CE2 TYR A 23 8.978 -0.247 -17.428 1.00 0.00 C ATOM 300 CZ TYR A 23 7.649 -0.236 -17.061 1.00 0.00 C ATOM 301 OH TYR A 23 6.681 -0.549 -17.988 1.00 0.00 O ATOM 0 H TYR A 23 9.682 1.636 -12.042 1.00 0.00 H new ATOM 0 HA TYR A 23 10.101 -1.034 -13.097 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.603 1.800 -13.931 1.00 0.00 H new ATOM 0 HB3 TYR A 23 11.652 0.574 -14.615 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.971 0.652 -13.834 1.00 0.00 H new ATOM 0 HD2 TYR A 23 10.987 0.054 -16.785 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.243 0.095 -15.487 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.260 -0.499 -18.440 1.00 0.00 H new ATOM 0 HH TYR A 23 7.105 -0.751 -18.848 1.00 0.00 H new ATOM 311 N GLU A 24 12.652 0.752 -11.957 1.00 0.00 N ATOM 312 CA GLU A 24 13.996 0.646 -11.401 1.00 0.00 C ATOM 313 C GLU A 24 14.068 -0.469 -10.361 1.00 0.00 C ATOM 314 O GLU A 24 15.018 -1.251 -10.339 1.00 0.00 O ATOM 315 CB GLU A 24 14.416 1.975 -10.769 1.00 0.00 C ATOM 316 CG GLU A 24 15.922 2.151 -10.669 1.00 0.00 C ATOM 317 CD GLU A 24 16.618 2.001 -12.008 1.00 0.00 C ATOM 318 OE1 GLU A 24 16.824 0.848 -12.443 1.00 0.00 O ATOM 319 OE2 GLU A 24 16.956 3.035 -12.621 1.00 0.00 O ATOM 0 H GLU A 24 12.306 1.707 -12.047 1.00 0.00 H new ATOM 0 HA GLU A 24 14.681 0.406 -12.214 1.00 0.00 H new ATOM 0 HB2 GLU A 24 14.001 2.794 -11.356 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.983 2.046 -9.771 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.142 3.136 -10.258 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.324 1.417 -9.971 1.00 0.00 H new ATOM 326 N ASP A 25 13.057 -0.535 -9.502 1.00 0.00 N ATOM 327 CA ASP A 25 13.005 -1.553 -8.460 1.00 0.00 C ATOM 328 C ASP A 25 12.293 -2.806 -8.960 1.00 0.00 C ATOM 329 O ASP A 25 12.350 -3.859 -8.325 1.00 0.00 O ATOM 330 CB ASP A 25 12.294 -1.009 -7.220 1.00 0.00 C ATOM 331 CG ASP A 25 12.995 0.202 -6.635 1.00 0.00 C ATOM 332 OD1 ASP A 25 12.971 1.271 -7.280 1.00 0.00 O ATOM 333 OD2 ASP A 25 13.567 0.080 -5.532 1.00 0.00 O ATOM 0 H ASP A 25 12.262 0.105 -9.507 1.00 0.00 H new ATOM 0 HA ASP A 25 14.028 -1.819 -8.195 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.270 -0.742 -7.480 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.237 -1.792 -6.464 1.00 0.00 H new ATOM 338 N GLN A 26 11.622 -2.684 -10.101 1.00 0.00 N ATOM 339 CA GLN A 26 10.898 -3.807 -10.685 1.00 0.00 C ATOM 340 C GLN A 26 9.987 -4.463 -9.653 1.00 0.00 C ATOM 341 O GLN A 26 9.874 -5.687 -9.600 1.00 0.00 O ATOM 342 CB GLN A 26 11.879 -4.838 -11.245 1.00 0.00 C ATOM 343 CG GLN A 26 12.237 -4.608 -12.704 1.00 0.00 C ATOM 344 CD GLN A 26 11.095 -4.941 -13.645 1.00 0.00 C ATOM 345 OE1 GLN A 26 10.595 -6.066 -13.658 1.00 0.00 O ATOM 346 NE2 GLN A 26 10.676 -3.962 -14.438 1.00 0.00 N ATOM 0 H GLN A 26 11.565 -1.819 -10.639 1.00 0.00 H new ATOM 0 HA GLN A 26 10.280 -3.425 -11.498 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.791 -4.820 -10.649 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.447 -5.833 -11.138 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.526 -3.566 -12.843 1.00 0.00 H new ATOM 0 HG3 GLN A 26 13.104 -5.216 -12.962 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.120 -3.045 -14.394 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.911 -4.127 -15.092 1.00 0.00 H new ATOM 355 N GLU A 27 9.339 -3.639 -8.834 1.00 0.00 N ATOM 356 CA GLU A 27 8.439 -4.141 -7.803 1.00 0.00 C ATOM 357 C GLU A 27 7.167 -3.299 -7.734 1.00 0.00 C ATOM 358 O GLU A 27 7.126 -2.177 -8.237 1.00 0.00 O ATOM 359 CB GLU A 27 9.137 -4.142 -6.441 1.00 0.00 C ATOM 360 CG GLU A 27 10.036 -5.346 -6.219 1.00 0.00 C ATOM 361 CD GLU A 27 9.255 -6.610 -5.919 1.00 0.00 C ATOM 362 OE1 GLU A 27 8.166 -6.507 -5.316 1.00 0.00 O ATOM 363 OE2 GLU A 27 9.733 -7.704 -6.287 1.00 0.00 O ATOM 0 H GLU A 27 9.421 -2.623 -8.865 1.00 0.00 H new ATOM 0 HA GLU A 27 8.164 -5.163 -8.063 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.731 -3.233 -6.346 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.382 -4.113 -5.655 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.650 -5.505 -7.106 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.716 -5.139 -5.393 1.00 0.00 H new ATOM 370 N ALA A 28 6.133 -3.851 -7.109 1.00 0.00 N ATOM 371 CA ALA A 28 4.861 -3.152 -6.973 1.00 0.00 C ATOM 372 C ALA A 28 4.854 -2.260 -5.736 1.00 0.00 C ATOM 373 O ALA A 28 5.307 -2.664 -4.665 1.00 0.00 O ATOM 374 CB ALA A 28 3.714 -4.150 -6.912 1.00 0.00 C ATOM 0 H ALA A 28 6.151 -4.780 -6.689 1.00 0.00 H new ATOM 0 HA ALA A 28 4.729 -2.516 -7.848 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.770 -3.614 -6.810 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.698 -4.742 -7.827 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.851 -4.809 -6.055 1.00 0.00 H new ATOM 380 N VAL A 29 4.339 -1.044 -5.892 1.00 0.00 N ATOM 381 CA VAL A 29 4.274 -0.095 -4.787 1.00 0.00 C ATOM 382 C VAL A 29 2.867 0.471 -4.632 1.00 0.00 C ATOM 383 O VAL A 29 1.998 0.246 -5.476 1.00 0.00 O ATOM 384 CB VAL A 29 5.264 1.068 -4.987 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.685 0.543 -5.123 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.874 1.896 -6.202 1.00 0.00 C ATOM 0 H VAL A 29 3.961 -0.693 -6.772 1.00 0.00 H new ATOM 0 HA VAL A 29 4.545 -0.641 -3.884 1.00 0.00 H new ATOM 0 HB VAL A 29 5.223 1.712 -4.109 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.370 1.379 -5.264 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.959 -0.003 -4.220 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.746 -0.124 -5.983 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.584 2.713 -6.328 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.885 1.265 -7.091 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.873 2.304 -6.058 1.00 0.00 H new ATOM 396 N CYS A 30 2.647 1.208 -3.548 1.00 0.00 N ATOM 397 CA CYS A 30 1.346 1.807 -3.280 1.00 0.00 C ATOM 398 C CYS A 30 1.392 3.319 -3.478 1.00 0.00 C ATOM 399 O CYS A 30 2.444 3.885 -3.779 1.00 0.00 O ATOM 400 CB CYS A 30 0.894 1.482 -1.855 1.00 0.00 C ATOM 401 SG CYS A 30 1.992 2.142 -0.559 1.00 0.00 S ATOM 0 H CYS A 30 3.355 1.405 -2.840 1.00 0.00 H new ATOM 0 HA CYS A 30 0.629 1.387 -3.986 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.109 1.880 -1.704 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.828 0.400 -1.744 1.00 0.00 H new ATOM 406 N LEU A 31 0.246 3.968 -3.308 1.00 0.00 N ATOM 407 CA LEU A 31 0.154 5.415 -3.467 1.00 0.00 C ATOM 408 C LEU A 31 1.107 6.129 -2.513 1.00 0.00 C ATOM 409 O LEU A 31 1.692 7.156 -2.858 1.00 0.00 O ATOM 410 CB LEU A 31 -1.280 5.886 -3.221 1.00 0.00 C ATOM 411 CG LEU A 31 -1.768 5.823 -1.773 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.855 6.858 -1.530 1.00 0.00 C ATOM 413 CD2 LEU A 31 -2.275 4.427 -1.441 1.00 0.00 C ATOM 0 H LEU A 31 -0.633 3.515 -3.060 1.00 0.00 H new ATOM 0 HA LEU A 31 0.440 5.662 -4.490 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.368 6.915 -3.568 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.949 5.284 -3.836 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.927 6.048 -1.117 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.190 6.798 -0.494 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.459 7.854 -1.726 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.697 6.665 -2.195 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.618 4.401 -0.407 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.102 4.173 -2.104 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.469 3.706 -1.574 1.00 0.00 H new ATOM 425 N ILE A 32 1.258 5.578 -1.314 1.00 0.00 N ATOM 426 CA ILE A 32 2.142 6.160 -0.312 1.00 0.00 C ATOM 427 C ILE A 32 3.601 6.066 -0.745 1.00 0.00 C ATOM 428 O ILE A 32 4.345 7.046 -0.679 1.00 0.00 O ATOM 429 CB ILE A 32 1.978 5.468 1.054 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.584 5.739 1.623 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.052 5.944 2.021 1.00 0.00 C ATOM 432 CD1 ILE A 32 -0.424 4.662 1.290 1.00 0.00 C ATOM 0 H ILE A 32 0.780 4.729 -1.013 1.00 0.00 H new ATOM 0 HA ILE A 32 1.861 7.209 -0.215 1.00 0.00 H new ATOM 0 HB ILE A 32 2.091 4.393 0.916 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.655 5.836 2.706 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.223 6.694 1.240 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.923 5.446 2.982 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.036 5.705 1.618 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.967 7.022 2.157 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.389 4.920 1.725 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.524 4.580 0.208 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.086 3.709 1.697 1.00 0.00 H new ATOM 444 N CYS A 33 4.006 4.881 -1.190 1.00 0.00 N ATOM 445 CA CYS A 33 5.376 4.657 -1.635 1.00 0.00 C ATOM 446 C CYS A 33 5.791 5.706 -2.664 1.00 0.00 C ATOM 447 O CYS A 33 6.793 6.399 -2.489 1.00 0.00 O ATOM 448 CB CYS A 33 5.517 3.256 -2.234 1.00 0.00 C ATOM 449 SG CYS A 33 5.923 1.965 -1.015 1.00 0.00 S ATOM 0 H CYS A 33 3.404 4.060 -1.252 1.00 0.00 H new ATOM 0 HA CYS A 33 6.032 4.742 -0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.585 2.990 -2.733 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.293 3.276 -2.999 1.00 0.00 H new ATOM 454 N ALA A 34 5.013 5.816 -3.736 1.00 0.00 N ATOM 455 CA ALA A 34 5.298 6.780 -4.791 1.00 0.00 C ATOM 456 C ALA A 34 5.671 8.139 -4.206 1.00 0.00 C ATOM 457 O ALA A 34 6.805 8.596 -4.349 1.00 0.00 O ATOM 458 CB ALA A 34 4.102 6.914 -5.721 1.00 0.00 C ATOM 0 H ALA A 34 4.180 5.249 -3.896 1.00 0.00 H new ATOM 0 HA ALA A 34 6.150 6.414 -5.364 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.329 7.637 -6.504 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.882 5.947 -6.173 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.236 7.254 -5.153 1.00 0.00 H new ATOM 464 N ILE A 35 4.710 8.779 -3.549 1.00 0.00 N ATOM 465 CA ILE A 35 4.938 10.085 -2.944 1.00 0.00 C ATOM 466 C ILE A 35 6.023 10.012 -1.874 1.00 0.00 C ATOM 467 O ILE A 35 6.701 11.001 -1.595 1.00 0.00 O ATOM 468 CB ILE A 35 3.650 10.647 -2.315 1.00 0.00 C ATOM 469 CG1 ILE A 35 3.161 9.729 -1.193 1.00 0.00 C ATOM 470 CG2 ILE A 35 2.572 10.815 -3.376 1.00 0.00 C ATOM 471 CD1 ILE A 35 2.106 10.360 -0.311 1.00 0.00 C ATOM 0 H ILE A 35 3.766 8.414 -3.422 1.00 0.00 H new ATOM 0 HA ILE A 35 5.262 10.751 -3.743 1.00 0.00 H new ATOM 0 HB ILE A 35 3.869 11.626 -1.889 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.758 8.816 -1.631 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.011 9.438 -0.577 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.668 11.213 -2.916 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.922 11.504 -4.144 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.353 9.848 -3.829 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.807 9.652 0.462 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.512 11.257 0.156 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.238 10.626 -0.915 1.00 0.00 H new ATOM 483 N SER A 36 6.182 8.834 -1.279 1.00 0.00 N ATOM 484 CA SER A 36 7.183 8.633 -0.238 1.00 0.00 C ATOM 485 C SER A 36 8.593 8.727 -0.815 1.00 0.00 C ATOM 486 O SER A 36 8.883 8.164 -1.871 1.00 0.00 O ATOM 487 CB SER A 36 6.985 7.273 0.433 1.00 0.00 C ATOM 488 OG SER A 36 7.924 7.077 1.476 1.00 0.00 O ATOM 0 H SER A 36 5.631 8.005 -1.500 1.00 0.00 H new ATOM 0 HA SER A 36 7.060 9.419 0.507 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.973 7.205 0.833 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.089 6.480 -0.308 1.00 0.00 H new ATOM 0 HG SER A 36 7.775 6.201 1.890 1.00 0.00 H new ATOM 494 N HIS A 37 9.465 9.444 -0.113 1.00 0.00 N ATOM 495 CA HIS A 37 10.846 9.612 -0.554 1.00 0.00 C ATOM 496 C HIS A 37 11.354 8.349 -1.243 1.00 0.00 C ATOM 497 O HIS A 37 12.149 8.417 -2.181 1.00 0.00 O ATOM 498 CB HIS A 37 11.744 9.956 0.634 1.00 0.00 C ATOM 499 CG HIS A 37 13.158 10.262 0.247 1.00 0.00 C ATOM 500 ND1 HIS A 37 13.974 9.358 -0.399 1.00 0.00 N ATOM 501 CD2 HIS A 37 13.900 11.381 0.417 1.00 0.00 C ATOM 502 CE1 HIS A 37 15.157 9.907 -0.609 1.00 0.00 C ATOM 503 NE2 HIS A 37 15.139 11.135 -0.123 1.00 0.00 N ATOM 0 H HIS A 37 9.241 9.917 0.762 1.00 0.00 H new ATOM 0 HA HIS A 37 10.875 10.432 -1.271 1.00 0.00 H new ATOM 0 HB2 HIS A 37 11.326 10.815 1.158 1.00 0.00 H new ATOM 0 HB3 HIS A 37 11.740 9.122 1.335 1.00 0.00 H new ATOM 0 HD2 HIS A 37 13.578 12.297 0.889 1.00 0.00 H new ATOM 0 HE1 HIS A 37 15.996 9.432 -1.095 1.00 0.00 H new ATOM 0 HE2 HIS A 37 15.918 11.793 -0.145 1.00 0.00 H new ATOM 511 N THR A 38 10.891 7.196 -0.770 1.00 0.00 N ATOM 512 CA THR A 38 11.301 5.918 -1.338 1.00 0.00 C ATOM 513 C THR A 38 11.276 5.961 -2.862 1.00 0.00 C ATOM 514 O THR A 38 12.316 5.849 -3.513 1.00 0.00 O ATOM 515 CB THR A 38 10.393 4.771 -0.854 1.00 0.00 C ATOM 516 OG1 THR A 38 10.310 4.784 0.576 1.00 0.00 O ATOM 517 CG2 THR A 38 10.924 3.426 -1.324 1.00 0.00 C ATOM 0 H THR A 38 10.232 7.121 0.005 1.00 0.00 H new ATOM 0 HA THR A 38 12.320 5.733 -0.998 1.00 0.00 H new ATOM 0 HB THR A 38 9.399 4.919 -1.277 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.730 4.054 0.877 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.267 2.632 -0.970 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.960 3.409 -2.413 1.00 0.00 H new ATOM 0 HG23 THR A 38 11.927 3.271 -0.926 1.00 0.00 H new ATOM 525 N HIS A 39 10.084 6.124 -3.426 1.00 0.00 N ATOM 526 CA HIS A 39 9.925 6.183 -4.875 1.00 0.00 C ATOM 527 C HIS A 39 9.309 7.513 -5.300 1.00 0.00 C ATOM 528 O HIS A 39 8.280 7.544 -5.975 1.00 0.00 O ATOM 529 CB HIS A 39 9.052 5.025 -5.361 1.00 0.00 C ATOM 530 CG HIS A 39 9.494 3.688 -4.852 1.00 0.00 C ATOM 531 ND1 HIS A 39 10.403 2.892 -5.517 1.00 0.00 N ATOM 532 CD2 HIS A 39 9.148 3.007 -3.734 1.00 0.00 C ATOM 533 CE1 HIS A 39 10.596 1.779 -4.832 1.00 0.00 C ATOM 534 NE2 HIS A 39 9.846 1.824 -3.745 1.00 0.00 N ATOM 0 H HIS A 39 9.214 6.218 -2.902 1.00 0.00 H new ATOM 0 HA HIS A 39 10.913 6.099 -5.328 1.00 0.00 H new ATOM 0 HB2 HIS A 39 8.022 5.201 -5.049 1.00 0.00 H new ATOM 0 HB3 HIS A 39 9.057 5.010 -6.451 1.00 0.00 H new ATOM 0 HD2 HIS A 39 8.453 3.333 -2.975 1.00 0.00 H new ATOM 0 HE1 HIS A 39 11.254 0.970 -5.113 1.00 0.00 H new ATOM 0 HE2 HIS A 39 9.794 1.098 -3.030 1.00 0.00 H new ATOM 542 N ARG A 40 9.946 8.609 -4.900 1.00 0.00 N ATOM 543 CA ARG A 40 9.460 9.941 -5.238 1.00 0.00 C ATOM 544 C ARG A 40 9.796 10.291 -6.685 1.00 0.00 C ATOM 545 O ARG A 40 8.905 10.528 -7.500 1.00 0.00 O ATOM 546 CB ARG A 40 10.066 10.982 -4.296 1.00 0.00 C ATOM 547 CG ARG A 40 9.163 12.181 -4.052 1.00 0.00 C ATOM 548 CD ARG A 40 9.304 13.218 -5.155 1.00 0.00 C ATOM 549 NE ARG A 40 10.589 13.911 -5.094 1.00 0.00 N ATOM 550 CZ ARG A 40 11.059 14.673 -6.075 1.00 0.00 C ATOM 551 NH1 ARG A 40 10.355 14.840 -7.186 1.00 0.00 N ATOM 552 NH2 ARG A 40 12.237 15.271 -5.945 1.00 0.00 N ATOM 0 H ARG A 40 10.800 8.600 -4.342 1.00 0.00 H new ATOM 0 HA ARG A 40 8.376 9.945 -5.124 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.292 10.508 -3.341 1.00 0.00 H new ATOM 0 HB3 ARG A 40 11.012 11.329 -4.712 1.00 0.00 H new ATOM 0 HG2 ARG A 40 8.126 11.851 -3.992 1.00 0.00 H new ATOM 0 HG3 ARG A 40 9.409 12.634 -3.092 1.00 0.00 H new ATOM 0 HD2 ARG A 40 9.200 12.732 -6.125 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.496 13.945 -5.075 1.00 0.00 H new ATOM 0 HE ARG A 40 11.156 13.804 -4.253 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.449 14.383 -7.289 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.719 15.426 -7.937 1.00 0.00 H new ATOM 0 HH21 ARG A 40 12.781 15.145 -5.092 1.00 0.00 H new ATOM 0 HH22 ARG A 40 12.598 15.856 -6.699 1.00 0.00 H new ATOM 566 N ALA A 41 11.088 10.323 -6.995 1.00 0.00 N ATOM 567 CA ALA A 41 11.542 10.643 -8.343 1.00 0.00 C ATOM 568 C ALA A 41 11.884 9.378 -9.122 1.00 0.00 C ATOM 569 O ALA A 41 12.879 9.333 -9.847 1.00 0.00 O ATOM 570 CB ALA A 41 12.745 11.573 -8.288 1.00 0.00 C ATOM 0 H ALA A 41 11.838 10.131 -6.331 1.00 0.00 H new ATOM 0 HA ALA A 41 10.729 11.149 -8.863 1.00 0.00 H new ATOM 0 HB1 ALA A 41 13.073 11.804 -9.301 1.00 0.00 H new ATOM 0 HB2 ALA A 41 12.469 12.496 -7.777 1.00 0.00 H new ATOM 0 HB3 ALA A 41 13.556 11.087 -7.746 1.00 0.00 H new ATOM 576 N HIS A 42 11.055 8.350 -8.967 1.00 0.00 N ATOM 577 CA HIS A 42 11.271 7.083 -9.656 1.00 0.00 C ATOM 578 C HIS A 42 10.229 6.876 -10.751 1.00 0.00 C ATOM 579 O HIS A 42 9.175 7.512 -10.748 1.00 0.00 O ATOM 580 CB HIS A 42 11.221 5.923 -8.662 1.00 0.00 C ATOM 581 CG HIS A 42 12.537 5.640 -8.004 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.844 4.427 -7.425 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.629 6.423 -7.837 1.00 0.00 C ATOM 584 CE1 HIS A 42 14.068 4.476 -6.929 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.566 5.676 -7.166 1.00 0.00 N ATOM 0 H HIS A 42 10.228 8.370 -8.370 1.00 0.00 H new ATOM 0 HA HIS A 42 12.258 7.112 -10.119 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.480 6.145 -7.894 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.883 5.026 -9.180 1.00 0.00 H new ATOM 0 HD2 HIS A 42 13.742 7.444 -8.169 1.00 0.00 H new ATOM 0 HE1 HIS A 42 14.575 3.671 -6.417 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.496 5.996 -6.895 1.00 0.00 H new ATOM 593 N THR A 43 10.531 5.981 -11.687 1.00 0.00 N ATOM 594 CA THR A 43 9.622 5.692 -12.789 1.00 0.00 C ATOM 595 C THR A 43 8.503 4.755 -12.347 1.00 0.00 C ATOM 596 O THR A 43 8.591 3.540 -12.523 1.00 0.00 O ATOM 597 CB THR A 43 10.366 5.058 -13.979 1.00 0.00 C ATOM 598 OG1 THR A 43 11.429 5.917 -14.406 1.00 0.00 O ATOM 599 CG2 THR A 43 9.415 4.806 -15.139 1.00 0.00 C ATOM 0 H THR A 43 11.398 5.444 -11.704 1.00 0.00 H new ATOM 0 HA THR A 43 9.193 6.644 -13.103 1.00 0.00 H new ATOM 0 HB THR A 43 10.779 4.103 -13.654 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.898 5.506 -15.162 1.00 0.00 H new ATOM 0 HG21 THR A 43 9.963 4.358 -15.968 1.00 0.00 H new ATOM 0 HG22 THR A 43 8.623 4.129 -14.820 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.977 5.750 -15.462 1.00 0.00 H new ATOM 607 N VAL A 44 7.450 5.328 -11.772 1.00 0.00 N ATOM 608 CA VAL A 44 6.313 4.544 -11.306 1.00 0.00 C ATOM 609 C VAL A 44 5.156 4.611 -12.298 1.00 0.00 C ATOM 610 O VAL A 44 4.851 5.672 -12.842 1.00 0.00 O ATOM 611 CB VAL A 44 5.822 5.030 -9.929 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.609 4.229 -9.481 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.941 4.939 -8.903 1.00 0.00 C ATOM 0 H VAL A 44 7.361 6.332 -11.618 1.00 0.00 H new ATOM 0 HA VAL A 44 6.655 3.513 -11.218 1.00 0.00 H new ATOM 0 HB VAL A 44 5.524 6.075 -10.016 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.277 4.587 -8.506 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.804 4.351 -10.206 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.876 3.175 -9.409 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.577 5.286 -7.936 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.272 3.904 -8.816 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.777 5.562 -9.221 1.00 0.00 H new ATOM 623 N VAL A 45 4.516 3.469 -12.528 1.00 0.00 N ATOM 624 CA VAL A 45 3.391 3.397 -13.454 1.00 0.00 C ATOM 625 C VAL A 45 2.167 2.782 -12.784 1.00 0.00 C ATOM 626 O VAL A 45 2.270 1.876 -11.957 1.00 0.00 O ATOM 627 CB VAL A 45 3.746 2.573 -14.705 1.00 0.00 C ATOM 628 CG1 VAL A 45 4.878 3.234 -15.477 1.00 0.00 C ATOM 629 CG2 VAL A 45 4.115 1.149 -14.318 1.00 0.00 C ATOM 0 H VAL A 45 4.757 2.582 -12.086 1.00 0.00 H new ATOM 0 HA VAL A 45 3.162 4.419 -13.755 1.00 0.00 H new ATOM 0 HB VAL A 45 2.870 2.534 -15.353 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.115 2.637 -16.358 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.572 4.233 -15.787 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.759 3.306 -14.840 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.363 0.581 -15.215 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.975 1.165 -13.649 1.00 0.00 H new ATOM 0 HG23 VAL A 45 3.271 0.679 -13.813 1.00 0.00 H new ATOM 639 N PRO A 46 0.978 3.285 -13.149 1.00 0.00 N ATOM 640 CA PRO A 46 -0.290 2.799 -12.596 1.00 0.00 C ATOM 641 C PRO A 46 -0.629 1.391 -13.074 1.00 0.00 C ATOM 642 O PRO A 46 -0.646 1.119 -14.275 1.00 0.00 O ATOM 643 CB PRO A 46 -1.315 3.805 -13.126 1.00 0.00 C ATOM 644 CG PRO A 46 -0.704 4.350 -14.370 1.00 0.00 C ATOM 645 CD PRO A 46 0.780 4.366 -14.129 1.00 0.00 C ATOM 0 HA PRO A 46 -0.262 2.730 -11.509 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.271 3.324 -13.333 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.506 4.595 -12.400 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.953 3.730 -15.231 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -1.076 5.353 -14.581 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.338 4.183 -15.047 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.114 5.328 -13.739 1.00 0.00 H new ATOM 653 N LEU A 47 -0.898 0.500 -12.127 1.00 0.00 N ATOM 654 CA LEU A 47 -1.237 -0.882 -12.451 1.00 0.00 C ATOM 655 C LEU A 47 -2.744 -1.045 -12.627 1.00 0.00 C ATOM 656 O LEU A 47 -3.440 -1.492 -11.715 1.00 0.00 O ATOM 657 CB LEU A 47 -0.736 -1.822 -11.353 1.00 0.00 C ATOM 658 CG LEU A 47 0.777 -2.040 -11.296 1.00 0.00 C ATOM 659 CD1 LEU A 47 1.141 -2.950 -10.134 1.00 0.00 C ATOM 660 CD2 LEU A 47 1.282 -2.620 -12.609 1.00 0.00 C ATOM 0 H LEU A 47 -0.888 0.709 -11.129 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.749 -1.139 -13.391 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.063 -1.430 -10.390 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.218 -2.791 -11.484 1.00 0.00 H new ATOM 0 HG LEU A 47 1.259 -1.075 -11.140 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.221 -3.094 -10.109 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.814 -2.495 -9.199 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.649 -3.915 -10.259 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.360 -2.768 -12.550 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.794 -3.576 -12.796 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.054 -1.931 -13.423 1.00 0.00 H new ATOM 672 N SER A 48 -3.239 -0.683 -13.806 1.00 0.00 N ATOM 673 CA SER A 48 -4.664 -0.788 -14.101 1.00 0.00 C ATOM 674 C SER A 48 -5.049 -2.231 -14.412 1.00 0.00 C ATOM 675 O SER A 48 -5.827 -2.849 -13.686 1.00 0.00 O ATOM 676 CB SER A 48 -5.029 0.114 -15.281 1.00 0.00 C ATOM 677 OG SER A 48 -4.928 1.483 -14.926 1.00 0.00 O ATOM 0 H SER A 48 -2.675 -0.315 -14.572 1.00 0.00 H new ATOM 0 HA SER A 48 -5.218 -0.464 -13.220 1.00 0.00 H new ATOM 0 HB2 SER A 48 -4.368 -0.097 -16.122 1.00 0.00 H new ATOM 0 HB3 SER A 48 -6.045 -0.106 -15.610 1.00 0.00 H new ATOM 0 HG SER A 48 -5.165 2.039 -15.697 1.00 0.00 H new ATOM 683 N GLY A 49 -4.497 -2.764 -15.499 1.00 0.00 N ATOM 684 CA GLY A 49 -4.794 -4.130 -15.888 1.00 0.00 C ATOM 685 C GLY A 49 -6.235 -4.309 -16.322 1.00 0.00 C ATOM 686 O GLY A 49 -6.834 -3.428 -16.941 1.00 0.00 O ATOM 0 H GLY A 49 -3.850 -2.274 -16.116 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.133 -4.424 -16.703 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -4.584 -4.796 -15.051 1.00 0.00 H new ATOM 690 N PRO A 50 -6.815 -5.474 -15.997 1.00 0.00 N ATOM 691 CA PRO A 50 -8.202 -5.793 -16.349 1.00 0.00 C ATOM 692 C PRO A 50 -9.207 -4.960 -15.560 1.00 0.00 C ATOM 693 O PRO A 50 -10.406 -4.994 -15.835 1.00 0.00 O ATOM 694 CB PRO A 50 -8.329 -7.274 -15.982 1.00 0.00 C ATOM 695 CG PRO A 50 -7.301 -7.492 -14.927 1.00 0.00 C ATOM 696 CD PRO A 50 -6.162 -6.569 -15.261 1.00 0.00 C ATOM 0 HA PRO A 50 -8.416 -5.579 -17.396 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.329 -7.507 -15.615 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -8.150 -7.913 -16.847 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -7.704 -7.272 -13.938 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -6.970 -8.531 -14.913 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -5.661 -6.207 -14.363 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -5.406 -7.067 -15.868 1.00 0.00 H new ATOM 704 N SER A 51 -8.709 -4.214 -14.580 1.00 0.00 N ATOM 705 CA SER A 51 -9.564 -3.375 -13.748 1.00 0.00 C ATOM 706 C SER A 51 -10.498 -2.529 -14.609 1.00 0.00 C ATOM 707 O SER A 51 -11.695 -2.434 -14.338 1.00 0.00 O ATOM 708 CB SER A 51 -8.714 -2.468 -12.857 1.00 0.00 C ATOM 709 OG SER A 51 -9.528 -1.601 -12.086 1.00 0.00 O ATOM 0 H SER A 51 -7.718 -4.173 -14.342 1.00 0.00 H new ATOM 0 HA SER A 51 -10.169 -4.028 -13.118 1.00 0.00 H new ATOM 0 HB2 SER A 51 -8.098 -3.077 -12.196 1.00 0.00 H new ATOM 0 HB3 SER A 51 -8.034 -1.880 -13.474 1.00 0.00 H new ATOM 0 HG SER A 51 -8.960 -1.033 -11.524 1.00 0.00 H new ATOM 715 N SER A 52 -9.941 -1.916 -15.649 1.00 0.00 N ATOM 716 CA SER A 52 -10.721 -1.075 -16.549 1.00 0.00 C ATOM 717 C SER A 52 -9.994 -0.877 -17.875 1.00 0.00 C ATOM 718 O SER A 52 -8.775 -0.717 -17.910 1.00 0.00 O ATOM 719 CB SER A 52 -11.000 0.282 -15.899 1.00 0.00 C ATOM 720 OG SER A 52 -12.208 0.841 -16.385 1.00 0.00 O ATOM 0 H SER A 52 -8.952 -1.986 -15.889 1.00 0.00 H new ATOM 0 HA SER A 52 -11.668 -1.577 -16.746 1.00 0.00 H new ATOM 0 HB2 SER A 52 -11.059 0.165 -14.817 1.00 0.00 H new ATOM 0 HB3 SER A 52 -10.173 0.963 -16.102 1.00 0.00 H new ATOM 0 HG SER A 52 -12.365 1.707 -15.953 1.00 0.00 H new ATOM 726 N GLY A 53 -10.753 -0.890 -18.967 1.00 0.00 N ATOM 727 CA GLY A 53 -10.165 -0.711 -20.281 1.00 0.00 C ATOM 728 C GLY A 53 -10.296 0.712 -20.786 1.00 0.00 C ATOM 729 O GLY A 53 -9.504 1.122 -21.635 1.00 0.00 O ATOM 0 H GLY A 53 -11.765 -1.021 -18.964 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -9.111 -0.984 -20.244 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -10.646 -1.389 -20.986 1.00 0.00 H new TER 733 GLY A 53 HETATM 734 ZN ZN A 201 3.889 1.164 -0.049 1.00 0.00 ZN HETATM 735 ZN ZN A 401 11.631 2.753 -7.115 1.00 0.00 ZN