USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 302 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 24 GLN : amide:sc= 0.219 X(o=-0.29,f=-0.68) USER MOD Set 1.2: A 27 HIS :FLIP no HE2:sc= -0.505 X(o=-0.68,f=-0.29) 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 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -60:sc= 0.108 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.114 X(o=-0.11,f=-0.0075) USER MOD Single : A 20 LYS NZ :NH3+ -116:sc= -1.83! (180deg=-4.94!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.506 X(o=-0.51,f=-0.73) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 36 THR OG1 : rot -82:sc= 0.463 USER MOD Single : A 39 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.652) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 50:sc= 0.271 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.103 -25.910 4.236 1.00 0.00 N ATOM 2 CA GLY A 1 -0.751 -24.747 4.080 1.00 0.00 C ATOM 3 C GLY A 1 -1.754 -24.910 2.955 1.00 0.00 C ATOM 4 O GLY A 1 -1.397 -24.834 1.779 1.00 0.00 O ATOM 0 H1 GLY A 1 0.770 -25.748 5.017 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.481 -26.744 4.447 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.633 -26.072 3.356 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.283 -24.563 5.013 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.133 -23.870 3.887 1.00 0.00 H new ATOM 8 N SER A 2 -3.013 -25.138 3.316 1.00 0.00 N ATOM 9 CA SER A 2 -4.070 -25.319 2.328 1.00 0.00 C ATOM 10 C SER A 2 -4.822 -24.012 2.092 1.00 0.00 C ATOM 11 O SER A 2 -4.836 -23.128 2.948 1.00 0.00 O ATOM 12 CB SER A 2 -5.045 -26.406 2.786 1.00 0.00 C ATOM 13 OG SER A 2 -5.869 -26.835 1.716 1.00 0.00 O ATOM 0 H SER A 2 -3.326 -25.202 4.285 1.00 0.00 H new ATOM 0 HA SER A 2 -3.608 -25.627 1.390 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.488 -27.255 3.183 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.666 -26.024 3.597 1.00 0.00 H new ATOM 0 HG SER A 2 -6.482 -27.531 2.034 1.00 0.00 H new ATOM 19 N SER A 3 -5.447 -23.899 0.924 1.00 0.00 N ATOM 20 CA SER A 3 -6.199 -22.700 0.572 1.00 0.00 C ATOM 21 C SER A 3 -7.542 -23.065 -0.054 1.00 0.00 C ATOM 22 O SER A 3 -7.637 -24.003 -0.844 1.00 0.00 O ATOM 23 CB SER A 3 -5.391 -21.833 -0.395 1.00 0.00 C ATOM 24 OG SER A 3 -5.869 -20.498 -0.403 1.00 0.00 O ATOM 0 H SER A 3 -5.447 -24.623 0.206 1.00 0.00 H new ATOM 0 HA SER A 3 -6.386 -22.136 1.486 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.340 -21.845 -0.107 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.451 -22.250 -1.400 1.00 0.00 H new ATOM 0 HG SER A 3 -5.335 -19.963 -1.027 1.00 0.00 H new ATOM 30 N GLY A 4 -8.579 -22.315 0.307 1.00 0.00 N ATOM 31 CA GLY A 4 -9.903 -22.574 -0.227 1.00 0.00 C ATOM 32 C GLY A 4 -10.841 -21.397 -0.048 1.00 0.00 C ATOM 33 O GLY A 4 -11.617 -21.070 -0.946 1.00 0.00 O ATOM 0 H GLY A 4 -8.526 -21.533 0.960 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.823 -22.813 -1.287 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.325 -23.449 0.266 1.00 0.00 H new ATOM 37 N SER A 5 -10.771 -20.759 1.116 1.00 0.00 N ATOM 38 CA SER A 5 -11.625 -19.615 1.413 1.00 0.00 C ATOM 39 C SER A 5 -11.383 -18.484 0.418 1.00 0.00 C ATOM 40 O SER A 5 -10.241 -18.160 0.095 1.00 0.00 O ATOM 41 CB SER A 5 -11.372 -19.118 2.838 1.00 0.00 C ATOM 42 OG SER A 5 -12.224 -19.769 3.764 1.00 0.00 O ATOM 0 H SER A 5 -10.132 -21.015 1.869 1.00 0.00 H new ATOM 0 HA SER A 5 -12.663 -19.936 1.327 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.331 -19.296 3.109 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.534 -18.041 2.885 1.00 0.00 H new ATOM 0 HG SER A 5 -12.041 -19.435 4.667 1.00 0.00 H new ATOM 48 N SER A 6 -12.468 -17.887 -0.066 1.00 0.00 N ATOM 49 CA SER A 6 -12.376 -16.795 -1.027 1.00 0.00 C ATOM 50 C SER A 6 -13.077 -15.546 -0.500 1.00 0.00 C ATOM 51 O SER A 6 -13.803 -14.874 -1.231 1.00 0.00 O ATOM 52 CB SER A 6 -12.989 -17.212 -2.365 1.00 0.00 C ATOM 53 OG SER A 6 -12.602 -16.327 -3.402 1.00 0.00 O ATOM 0 H SER A 6 -13.421 -18.142 0.192 1.00 0.00 H new ATOM 0 HA SER A 6 -11.321 -16.563 -1.175 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.675 -18.226 -2.612 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.076 -17.226 -2.282 1.00 0.00 H new ATOM 0 HG SER A 6 -12.903 -15.419 -3.187 1.00 0.00 H new ATOM 59 N GLY A 7 -12.853 -15.243 0.775 1.00 0.00 N ATOM 60 CA GLY A 7 -13.470 -14.077 1.379 1.00 0.00 C ATOM 61 C GLY A 7 -12.510 -13.304 2.261 1.00 0.00 C ATOM 62 O GLY A 7 -12.498 -13.479 3.480 1.00 0.00 O ATOM 0 H GLY A 7 -12.255 -15.784 1.400 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.846 -13.421 0.594 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.330 -14.390 1.971 1.00 0.00 H new ATOM 66 N SER A 8 -11.701 -12.449 1.645 1.00 0.00 N ATOM 67 CA SER A 8 -10.728 -11.650 2.382 1.00 0.00 C ATOM 68 C SER A 8 -11.026 -10.161 2.237 1.00 0.00 C ATOM 69 O SER A 8 -11.056 -9.627 1.129 1.00 0.00 O ATOM 70 CB SER A 8 -9.311 -11.949 1.886 1.00 0.00 C ATOM 71 OG SER A 8 -8.993 -13.320 2.049 1.00 0.00 O ATOM 0 H SER A 8 -11.699 -12.291 0.637 1.00 0.00 H new ATOM 0 HA SER A 8 -10.800 -11.916 3.437 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.225 -11.675 0.835 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.594 -11.338 2.434 1.00 0.00 H new ATOM 0 HG SER A 8 -8.084 -13.486 1.723 1.00 0.00 H new ATOM 77 N GLY A 9 -11.247 -9.496 3.367 1.00 0.00 N ATOM 78 CA GLY A 9 -11.540 -8.075 3.346 1.00 0.00 C ATOM 79 C GLY A 9 -10.404 -7.257 2.765 1.00 0.00 C ATOM 80 O GLY A 9 -9.233 -7.557 2.997 1.00 0.00 O ATOM 0 H GLY A 9 -11.228 -9.916 4.296 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.444 -7.902 2.762 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.747 -7.735 4.361 1.00 0.00 H new ATOM 84 N GLU A 10 -10.750 -6.221 2.006 1.00 0.00 N ATOM 85 CA GLU A 10 -9.749 -5.360 1.388 1.00 0.00 C ATOM 86 C GLU A 10 -10.124 -3.889 1.547 1.00 0.00 C ATOM 87 O GLU A 10 -11.217 -3.471 1.167 1.00 0.00 O ATOM 88 CB GLU A 10 -9.596 -5.701 -0.096 1.00 0.00 C ATOM 89 CG GLU A 10 -8.562 -6.781 -0.368 1.00 0.00 C ATOM 90 CD GLU A 10 -8.709 -7.393 -1.748 1.00 0.00 C ATOM 91 OE1 GLU A 10 -9.482 -8.364 -1.887 1.00 0.00 O ATOM 92 OE2 GLU A 10 -8.051 -6.901 -2.688 1.00 0.00 O ATOM 0 H GLU A 10 -11.715 -5.958 1.805 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.798 -5.532 1.892 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.560 -6.026 -0.487 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.319 -4.799 -0.641 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.563 -6.357 -0.267 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.653 -7.564 0.385 1.00 0.00 H new ATOM 99 N LYS A 11 -9.209 -3.109 2.112 1.00 0.00 N ATOM 100 CA LYS A 11 -9.441 -1.685 2.322 1.00 0.00 C ATOM 101 C LYS A 11 -8.882 -0.866 1.163 1.00 0.00 C ATOM 102 O LYS A 11 -7.844 -1.190 0.585 1.00 0.00 O ATOM 103 CB LYS A 11 -8.800 -1.231 3.636 1.00 0.00 C ATOM 104 CG LYS A 11 -9.347 -1.947 4.859 1.00 0.00 C ATOM 105 CD LYS A 11 -8.968 -1.227 6.142 1.00 0.00 C ATOM 106 CE LYS A 11 -8.966 -2.175 7.332 1.00 0.00 C ATOM 107 NZ LYS A 11 -10.343 -2.435 7.836 1.00 0.00 N ATOM 0 H LYS A 11 -8.299 -3.439 2.433 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.517 -1.522 2.374 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.724 -1.394 3.581 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.954 -0.158 3.754 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.432 -2.016 4.786 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.964 -2.967 4.886 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.981 -0.778 6.031 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.669 -0.413 6.325 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.500 -3.118 7.045 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.360 -1.751 8.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.299 -3.085 8.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.779 -1.539 8.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.914 -2.863 7.080 1.00 0.00 H new ATOM 121 N PRO A 12 -9.585 0.221 0.813 1.00 0.00 N ATOM 122 CA PRO A 12 -9.177 1.110 -0.279 1.00 0.00 C ATOM 123 C PRO A 12 -7.923 1.909 0.061 1.00 0.00 C ATOM 124 O PRO A 12 -7.128 2.240 -0.819 1.00 0.00 O ATOM 125 CB PRO A 12 -10.378 2.044 -0.444 1.00 0.00 C ATOM 126 CG PRO A 12 -11.044 2.044 0.889 1.00 0.00 C ATOM 127 CD PRO A 12 -10.832 0.668 1.457 1.00 0.00 C ATOM 0 HA PRO A 12 -8.924 0.555 -1.183 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.063 3.048 -0.729 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.052 1.688 -1.223 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.614 2.805 1.540 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.107 2.268 0.795 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.737 0.692 2.543 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.665 0.004 1.224 1.00 0.00 H new ATOM 135 N PHE A 13 -7.752 2.215 1.343 1.00 0.00 N ATOM 136 CA PHE A 13 -6.595 2.976 1.799 1.00 0.00 C ATOM 137 C PHE A 13 -5.496 2.045 2.301 1.00 0.00 C ATOM 138 O PHE A 13 -5.538 1.575 3.438 1.00 0.00 O ATOM 139 CB PHE A 13 -7.002 3.948 2.908 1.00 0.00 C ATOM 140 CG PHE A 13 -8.300 4.655 2.639 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.354 5.721 1.756 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.466 4.253 3.270 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.546 6.373 1.506 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.662 4.901 3.024 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.702 5.963 2.142 1.00 0.00 C ATOM 0 H PHE A 13 -8.400 1.948 2.084 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.208 3.543 0.953 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.083 3.401 3.848 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.214 4.689 3.038 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.453 6.046 1.257 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.440 3.424 3.962 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.574 7.202 0.814 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.564 4.577 3.521 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.635 6.472 1.950 1.00 0.00 H new ATOM 155 N GLN A 14 -4.513 1.783 1.445 1.00 0.00 N ATOM 156 CA GLN A 14 -3.404 0.907 1.802 1.00 0.00 C ATOM 157 C GLN A 14 -2.066 1.555 1.459 1.00 0.00 C ATOM 158 O GLN A 14 -1.866 2.037 0.344 1.00 0.00 O ATOM 159 CB GLN A 14 -3.533 -0.435 1.079 1.00 0.00 C ATOM 160 CG GLN A 14 -4.654 -1.310 1.617 1.00 0.00 C ATOM 161 CD GLN A 14 -4.419 -2.785 1.358 1.00 0.00 C ATOM 162 OE1 GLN A 14 -5.234 -3.453 0.722 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.299 -3.302 1.850 1.00 0.00 N ATOM 0 H GLN A 14 -4.462 2.165 0.500 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.440 0.737 2.878 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.703 -0.252 0.018 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.590 -0.975 1.162 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.755 -1.145 2.690 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.596 -1.010 1.158 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.651 -2.712 2.371 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.087 -4.289 1.706 1.00 0.00 H new ATOM 172 N CYS A 15 -1.154 1.564 2.425 1.00 0.00 N ATOM 173 CA CYS A 15 0.164 2.154 2.227 1.00 0.00 C ATOM 174 C CYS A 15 0.807 1.632 0.945 1.00 0.00 C ATOM 175 O CYS A 15 0.316 0.683 0.336 1.00 0.00 O ATOM 176 CB CYS A 15 1.068 1.848 3.424 1.00 0.00 C ATOM 177 SG CYS A 15 2.326 3.124 3.750 1.00 0.00 S ATOM 0 H CYS A 15 -1.304 1.169 3.353 1.00 0.00 H new ATOM 0 HA CYS A 15 0.041 3.233 2.138 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.448 1.728 4.313 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.568 0.895 3.254 1.00 0.00 H new ATOM 182 N GLU A 16 1.907 2.261 0.543 1.00 0.00 N ATOM 183 CA GLU A 16 2.615 1.860 -0.667 1.00 0.00 C ATOM 184 C GLU A 16 4.013 1.347 -0.334 1.00 0.00 C ATOM 185 O GLU A 16 4.612 0.601 -1.108 1.00 0.00 O ATOM 186 CB GLU A 16 2.711 3.036 -1.642 1.00 0.00 C ATOM 187 CG GLU A 16 1.537 3.127 -2.602 1.00 0.00 C ATOM 188 CD GLU A 16 1.186 1.789 -3.222 1.00 0.00 C ATOM 189 OE1 GLU A 16 2.111 0.986 -3.463 1.00 0.00 O ATOM 190 OE2 GLU A 16 -0.014 1.544 -3.466 1.00 0.00 O ATOM 0 H GLU A 16 2.327 3.049 1.037 1.00 0.00 H new ATOM 0 HA GLU A 16 2.052 1.053 -1.136 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.778 3.964 -1.074 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.633 2.947 -2.216 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.668 3.517 -2.072 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.773 3.839 -3.393 1.00 0.00 H new ATOM 197 N GLU A 17 4.526 1.752 0.823 1.00 0.00 N ATOM 198 CA GLU A 17 5.854 1.334 1.258 1.00 0.00 C ATOM 199 C GLU A 17 5.765 0.151 2.217 1.00 0.00 C ATOM 200 O GLU A 17 6.703 -0.638 2.337 1.00 0.00 O ATOM 201 CB GLU A 17 6.584 2.497 1.933 1.00 0.00 C ATOM 202 CG GLU A 17 8.061 2.232 2.172 1.00 0.00 C ATOM 203 CD GLU A 17 8.904 2.469 0.935 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.400 2.227 -0.182 1.00 0.00 O ATOM 205 OE2 GLU A 17 10.068 2.896 1.082 1.00 0.00 O ATOM 0 H GLU A 17 4.043 2.369 1.476 1.00 0.00 H new ATOM 0 HA GLU A 17 6.416 1.024 0.377 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.479 3.389 1.315 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.103 2.712 2.887 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.416 2.875 2.977 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.192 1.202 2.505 1.00 0.00 H new ATOM 212 N CYS A 18 4.630 0.033 2.899 1.00 0.00 N ATOM 213 CA CYS A 18 4.417 -1.052 3.848 1.00 0.00 C ATOM 214 C CYS A 18 3.051 -1.699 3.637 1.00 0.00 C ATOM 215 O CYS A 18 2.664 -2.610 4.368 1.00 0.00 O ATOM 216 CB CYS A 18 4.531 -0.533 5.283 1.00 0.00 C ATOM 217 SG CYS A 18 3.055 0.359 5.870 1.00 0.00 S ATOM 0 H CYS A 18 3.843 0.677 2.811 1.00 0.00 H new ATOM 0 HA CYS A 18 5.187 -1.805 3.679 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.722 -1.375 5.948 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.394 0.130 5.351 1.00 0.00 H new ATOM 222 N GLY A 19 2.325 -1.221 2.631 1.00 0.00 N ATOM 223 CA GLY A 19 1.010 -1.764 2.341 1.00 0.00 C ATOM 224 C GLY A 19 0.251 -2.144 3.596 1.00 0.00 C ATOM 225 O GLY A 19 0.193 -3.318 3.964 1.00 0.00 O ATOM 0 H GLY A 19 2.624 -0.468 2.012 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.433 -1.030 1.779 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.115 -2.642 1.704 1.00 0.00 H new ATOM 229 N LYS A 20 -0.333 -1.151 4.257 1.00 0.00 N ATOM 230 CA LYS A 20 -1.093 -1.386 5.479 1.00 0.00 C ATOM 231 C LYS A 20 -2.592 -1.301 5.212 1.00 0.00 C ATOM 232 O LYS A 20 -3.021 -1.149 4.068 1.00 0.00 O ATOM 233 CB LYS A 20 -0.697 -0.371 6.554 1.00 0.00 C ATOM 234 CG LYS A 20 0.571 -0.742 7.303 1.00 0.00 C ATOM 235 CD LYS A 20 0.266 -1.582 8.533 1.00 0.00 C ATOM 236 CE LYS A 20 0.248 -3.067 8.203 1.00 0.00 C ATOM 237 NZ LYS A 20 -1.110 -3.530 7.805 1.00 0.00 N ATOM 0 H LYS A 20 -0.295 -0.174 3.967 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.861 -2.390 5.834 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.561 0.605 6.088 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.515 -0.272 7.268 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.238 -1.294 6.641 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.097 0.165 7.602 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.014 -1.388 9.302 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.699 -1.288 8.946 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.952 -3.268 7.395 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.586 -3.636 9.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.459 -4.221 8.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.758 -2.717 7.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.064 -3.976 6.867 1.00 0.00 H new ATOM 251 N ARG A 21 -3.384 -1.398 6.275 1.00 0.00 N ATOM 252 CA ARG A 21 -4.836 -1.331 6.155 1.00 0.00 C ATOM 253 C ARG A 21 -5.413 -0.289 7.108 1.00 0.00 C ATOM 254 O ARG A 21 -5.091 -0.273 8.296 1.00 0.00 O ATOM 255 CB ARG A 21 -5.456 -2.700 6.442 1.00 0.00 C ATOM 256 CG ARG A 21 -5.208 -3.723 5.346 1.00 0.00 C ATOM 257 CD ARG A 21 -5.153 -5.136 5.905 1.00 0.00 C ATOM 258 NE ARG A 21 -3.806 -5.503 6.333 1.00 0.00 N ATOM 259 CZ ARG A 21 -2.858 -5.921 5.501 1.00 0.00 C ATOM 260 NH1 ARG A 21 -3.109 -6.023 4.203 1.00 0.00 N ATOM 261 NH2 ARG A 21 -1.657 -6.236 5.967 1.00 0.00 N ATOM 0 H ARG A 21 -3.045 -1.523 7.229 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.078 -1.037 5.134 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.055 -3.081 7.381 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.531 -2.581 6.580 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.999 -3.657 4.599 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.271 -3.494 4.839 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.837 -5.219 6.750 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.497 -5.840 5.147 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.580 -5.435 7.325 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.031 -5.780 3.841 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.380 -6.344 3.566 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.460 -6.158 6.965 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.930 -6.557 5.328 1.00 0.00 H new ATOM 275 N PHE A 22 -6.267 0.581 6.579 1.00 0.00 N ATOM 276 CA PHE A 22 -6.889 1.628 7.382 1.00 0.00 C ATOM 277 C PHE A 22 -8.276 1.971 6.848 1.00 0.00 C ATOM 278 O PHE A 22 -8.469 2.131 5.642 1.00 0.00 O ATOM 279 CB PHE A 22 -6.010 2.880 7.394 1.00 0.00 C ATOM 280 CG PHE A 22 -4.549 2.585 7.581 1.00 0.00 C ATOM 281 CD1 PHE A 22 -4.034 2.343 8.844 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.691 2.551 6.493 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.690 2.071 9.020 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.346 2.280 6.663 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.845 2.040 7.927 1.00 0.00 C ATOM 0 H PHE A 22 -6.544 0.582 5.597 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.994 1.256 8.401 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.147 3.419 6.457 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.344 3.541 8.193 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.690 2.367 9.701 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.077 2.738 5.502 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.301 1.883 10.010 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.687 2.256 5.807 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.794 1.828 8.061 1.00 0.00 H new ATOM 295 N THR A 23 -9.242 2.084 7.755 1.00 0.00 N ATOM 296 CA THR A 23 -10.612 2.407 7.378 1.00 0.00 C ATOM 297 C THR A 23 -10.749 3.881 7.015 1.00 0.00 C ATOM 298 O THR A 23 -11.500 4.238 6.108 1.00 0.00 O ATOM 299 CB THR A 23 -11.600 2.074 8.511 1.00 0.00 C ATOM 300 OG1 THR A 23 -12.939 2.366 8.095 1.00 0.00 O ATOM 301 CG2 THR A 23 -11.270 2.866 9.767 1.00 0.00 C ATOM 0 H THR A 23 -9.100 1.956 8.757 1.00 0.00 H new ATOM 0 HA THR A 23 -10.852 1.798 6.507 1.00 0.00 H new ATOM 0 HB THR A 23 -11.514 1.011 8.738 1.00 0.00 H new ATOM 0 HG1 THR A 23 -13.561 2.150 8.821 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.981 2.614 10.553 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.261 2.620 10.098 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.331 3.933 9.551 1.00 0.00 H new ATOM 309 N GLN A 24 -10.019 4.732 7.728 1.00 0.00 N ATOM 310 CA GLN A 24 -10.060 6.168 7.480 1.00 0.00 C ATOM 311 C GLN A 24 -8.807 6.630 6.744 1.00 0.00 C ATOM 312 O GLN A 24 -7.705 6.155 7.017 1.00 0.00 O ATOM 313 CB GLN A 24 -10.202 6.930 8.799 1.00 0.00 C ATOM 314 CG GLN A 24 -11.639 7.050 9.281 1.00 0.00 C ATOM 315 CD GLN A 24 -11.753 7.794 10.597 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.397 8.840 10.678 1.00 0.00 O ATOM 317 NE2 GLN A 24 -11.126 7.257 11.637 1.00 0.00 N ATOM 0 H GLN A 24 -9.392 4.452 8.482 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.925 6.378 6.852 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.612 6.427 9.565 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.783 7.929 8.679 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.230 7.566 8.524 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.065 6.053 9.394 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.604 6.388 11.525 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.167 7.713 12.548 1.00 0.00 H new ATOM 326 N ASN A 25 -8.983 7.558 5.810 1.00 0.00 N ATOM 327 CA ASN A 25 -7.866 8.084 5.034 1.00 0.00 C ATOM 328 C ASN A 25 -6.884 8.831 5.931 1.00 0.00 C ATOM 329 O ASN A 25 -5.671 8.650 5.827 1.00 0.00 O ATOM 330 CB ASN A 25 -8.377 9.014 3.931 1.00 0.00 C ATOM 331 CG ASN A 25 -9.551 9.858 4.386 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.709 9.469 4.226 1.00 0.00 O ATOM 333 ND2 ASN A 25 -9.258 11.022 4.955 1.00 0.00 N ATOM 0 H ASN A 25 -9.889 7.962 5.572 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.345 7.242 4.578 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.567 9.667 3.606 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.673 8.420 3.067 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -10.007 11.634 5.280 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.284 11.304 5.067 1.00 0.00 H new ATOM 340 N SER A 26 -7.418 9.671 6.812 1.00 0.00 N ATOM 341 CA SER A 26 -6.589 10.449 7.726 1.00 0.00 C ATOM 342 C SER A 26 -5.477 9.588 8.316 1.00 0.00 C ATOM 343 O SER A 26 -4.321 10.008 8.386 1.00 0.00 O ATOM 344 CB SER A 26 -7.445 11.037 8.849 1.00 0.00 C ATOM 345 OG SER A 26 -8.386 11.967 8.340 1.00 0.00 O ATOM 0 H SER A 26 -8.420 9.830 6.912 1.00 0.00 H new ATOM 0 HA SER A 26 -6.134 11.263 7.162 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.967 10.235 9.370 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.803 11.528 9.581 1.00 0.00 H new ATOM 0 HG SER A 26 -8.922 12.327 9.077 1.00 0.00 H new ATOM 351 N HIS A 27 -5.834 8.380 8.741 1.00 0.00 N ATOM 352 CA HIS A 27 -4.867 7.458 9.326 1.00 0.00 C ATOM 353 C HIS A 27 -3.690 7.234 8.381 1.00 0.00 C ATOM 354 O HIS A 27 -2.530 7.286 8.793 1.00 0.00 O ATOM 355 CB HIS A 27 -5.536 6.123 9.652 1.00 0.00 C ATOM 356 CG HIS A 27 -6.631 6.234 10.667 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.883 7.184 11.598 1.00 0.00 N flip ATOM 358 CD2 HIS A 27 -7.627 5.290 10.806 1.00 0.00 C flip ATOM 359 CE1 HIS A 27 -8.015 6.802 12.274 1.00 0.00 C flip ATOM 360 NE2 HIS A 27 -8.445 5.657 11.777 1.00 0.00 N flip ATOM 0 H HIS A 27 -6.786 8.017 8.691 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.491 7.901 10.248 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.943 5.697 8.735 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.781 5.428 10.019 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -6.334 8.027 11.766 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.723 4.392 10.214 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.479 7.349 13.081 1.00 0.00 H new ATOM 368 N LEU A 28 -3.996 6.983 7.113 1.00 0.00 N ATOM 369 CA LEU A 28 -2.964 6.749 6.108 1.00 0.00 C ATOM 370 C LEU A 28 -2.168 8.023 5.839 1.00 0.00 C ATOM 371 O LEU A 28 -0.941 8.034 5.943 1.00 0.00 O ATOM 372 CB LEU A 28 -3.594 6.243 4.809 1.00 0.00 C ATOM 373 CG LEU A 28 -2.700 6.286 3.569 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.557 5.292 3.700 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.514 6.003 2.315 1.00 0.00 C ATOM 0 H LEU A 28 -4.950 6.936 6.756 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.282 5.991 6.492 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.919 5.214 4.963 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.488 6.833 4.608 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.276 7.287 3.485 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.932 5.337 2.808 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.958 5.540 4.576 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.961 4.286 3.810 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.862 6.038 1.442 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.967 5.014 2.391 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.297 6.754 2.213 1.00 0.00 H new ATOM 387 N HIS A 29 -2.875 9.094 5.494 1.00 0.00 N ATOM 388 CA HIS A 29 -2.235 10.374 5.213 1.00 0.00 C ATOM 389 C HIS A 29 -1.065 10.617 6.161 1.00 0.00 C ATOM 390 O HIS A 29 0.088 10.687 5.735 1.00 0.00 O ATOM 391 CB HIS A 29 -3.249 11.513 5.333 1.00 0.00 C ATOM 392 CG HIS A 29 -4.016 11.767 4.072 1.00 0.00 C ATOM 393 ND1 HIS A 29 -4.638 12.967 3.799 1.00 0.00 N ATOM 394 CD2 HIS A 29 -4.259 10.968 3.007 1.00 0.00 C ATOM 395 CE1 HIS A 29 -5.232 12.895 2.621 1.00 0.00 C ATOM 396 NE2 HIS A 29 -5.016 11.692 2.119 1.00 0.00 N ATOM 0 H HIS A 29 -3.891 9.101 5.402 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.852 10.344 4.193 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.950 11.281 6.135 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.726 12.425 5.621 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.921 9.950 2.879 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.798 13.685 2.149 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.356 11.356 1.218 1.00 0.00 H new ATOM 404 N SER A 30 -1.370 10.745 7.449 1.00 0.00 N ATOM 405 CA SER A 30 -0.344 10.984 8.457 1.00 0.00 C ATOM 406 C SER A 30 0.642 9.821 8.516 1.00 0.00 C ATOM 407 O SER A 30 1.845 10.019 8.687 1.00 0.00 O ATOM 408 CB SER A 30 -0.986 11.192 9.829 1.00 0.00 C ATOM 409 OG SER A 30 -0.022 11.589 10.789 1.00 0.00 O ATOM 0 H SER A 30 -2.319 10.687 7.818 1.00 0.00 H new ATOM 0 HA SER A 30 0.201 11.886 8.178 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.766 11.950 9.758 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.467 10.269 10.152 1.00 0.00 H new ATOM 0 HG SER A 30 -0.458 11.717 11.657 1.00 0.00 H new ATOM 415 N HIS A 31 0.123 8.605 8.372 1.00 0.00 N ATOM 416 CA HIS A 31 0.956 7.409 8.408 1.00 0.00 C ATOM 417 C HIS A 31 2.071 7.492 7.371 1.00 0.00 C ATOM 418 O HIS A 31 3.195 7.054 7.618 1.00 0.00 O ATOM 419 CB HIS A 31 0.106 6.162 8.161 1.00 0.00 C ATOM 420 CG HIS A 31 0.908 4.901 8.057 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.570 4.340 9.128 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.151 4.091 7.000 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.187 3.240 8.735 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.948 3.067 7.447 1.00 0.00 N ATOM 0 H HIS A 31 -0.870 8.423 8.229 1.00 0.00 H new ATOM 0 HA HIS A 31 1.408 7.341 9.397 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.616 6.058 8.971 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.464 6.297 7.242 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.582 4.716 10.076 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.786 4.226 5.993 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.785 2.593 9.360 1.00 0.00 H new ATOM 432 N GLN A 32 1.753 8.056 6.210 1.00 0.00 N ATOM 433 CA GLN A 32 2.728 8.195 5.135 1.00 0.00 C ATOM 434 C GLN A 32 3.980 8.914 5.626 1.00 0.00 C ATOM 435 O GLN A 32 5.098 8.562 5.249 1.00 0.00 O ATOM 436 CB GLN A 32 2.117 8.957 3.958 1.00 0.00 C ATOM 437 CG GLN A 32 1.145 8.126 3.135 1.00 0.00 C ATOM 438 CD GLN A 32 0.459 8.935 2.052 1.00 0.00 C ATOM 439 OE1 GLN A 32 -0.006 10.049 2.293 1.00 0.00 O ATOM 440 NE2 GLN A 32 0.392 8.376 0.849 1.00 0.00 N ATOM 0 H GLN A 32 0.828 8.424 5.990 1.00 0.00 H new ATOM 0 HA GLN A 32 3.011 7.196 4.804 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.599 9.839 4.336 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.918 9.312 3.310 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.681 7.294 2.678 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.391 7.696 3.795 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.791 7.450 0.694 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.058 8.873 0.080 1.00 0.00 H new ATOM 449 N ARG A 33 3.785 9.923 6.469 1.00 0.00 N ATOM 450 CA ARG A 33 4.899 10.693 7.010 1.00 0.00 C ATOM 451 C ARG A 33 5.835 9.800 7.819 1.00 0.00 C ATOM 452 O ARG A 33 7.010 10.117 8.001 1.00 0.00 O ATOM 453 CB ARG A 33 4.380 11.833 7.887 1.00 0.00 C ATOM 454 CG ARG A 33 4.132 13.124 7.124 1.00 0.00 C ATOM 455 CD ARG A 33 2.787 13.103 6.415 1.00 0.00 C ATOM 456 NE ARG A 33 2.593 14.280 5.573 1.00 0.00 N ATOM 457 CZ ARG A 33 2.132 15.440 6.026 1.00 0.00 C ATOM 458 NH1 ARG A 33 1.821 15.579 7.307 1.00 0.00 N ATOM 459 NH2 ARG A 33 1.983 16.466 5.197 1.00 0.00 N ATOM 0 H ARG A 33 2.866 10.226 6.792 1.00 0.00 H new ATOM 0 HA ARG A 33 5.458 11.113 6.174 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.452 11.519 8.365 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.099 12.024 8.683 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.168 13.968 7.813 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.927 13.275 6.394 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.714 12.204 5.803 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.988 13.051 7.155 1.00 0.00 H new ATOM 0 HE ARG A 33 2.824 14.207 4.582 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.936 14.794 7.948 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.467 16.471 7.652 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.223 16.364 4.211 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.629 17.357 5.546 1.00 0.00 H new ATOM 473 N VAL A 34 5.304 8.681 8.305 1.00 0.00 N ATOM 474 CA VAL A 34 6.091 7.742 9.094 1.00 0.00 C ATOM 475 C VAL A 34 7.258 7.187 8.286 1.00 0.00 C ATOM 476 O VAL A 34 8.272 6.768 8.845 1.00 0.00 O ATOM 477 CB VAL A 34 5.227 6.571 9.599 1.00 0.00 C ATOM 478 CG1 VAL A 34 6.078 5.573 10.370 1.00 0.00 C ATOM 479 CG2 VAL A 34 4.083 7.085 10.458 1.00 0.00 C ATOM 0 H VAL A 34 4.332 8.404 8.165 1.00 0.00 H new ATOM 0 HA VAL A 34 6.477 8.295 9.950 1.00 0.00 H new ATOM 0 HB VAL A 34 4.801 6.058 8.737 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.451 4.753 10.719 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.859 5.181 9.718 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.535 6.069 11.226 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.483 6.244 10.806 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.486 7.623 11.316 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.459 7.757 9.869 1.00 0.00 H new ATOM 489 N HIS A 35 7.109 7.187 6.965 1.00 0.00 N ATOM 490 CA HIS A 35 8.152 6.684 6.077 1.00 0.00 C ATOM 491 C HIS A 35 8.968 7.833 5.493 1.00 0.00 C ATOM 492 O HIS A 35 9.675 7.664 4.499 1.00 0.00 O ATOM 493 CB HIS A 35 7.535 5.856 4.950 1.00 0.00 C ATOM 494 CG HIS A 35 6.656 4.744 5.435 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.127 3.682 6.177 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.328 4.535 5.281 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.127 2.866 6.457 1.00 0.00 C ATOM 498 NE2 HIS A 35 5.024 3.361 5.925 1.00 0.00 N ATOM 0 H HIS A 35 6.276 7.530 6.486 1.00 0.00 H new ATOM 0 HA HIS A 35 8.818 6.049 6.661 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.952 6.513 4.305 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.334 5.436 4.339 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.096 3.547 6.465 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.636 5.173 4.751 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.199 1.950 7.024 1.00 0.00 H new ATOM 506 N THR A 36 8.866 9.003 6.116 1.00 0.00 N ATOM 507 CA THR A 36 9.593 10.179 5.657 1.00 0.00 C ATOM 508 C THR A 36 11.035 9.832 5.306 1.00 0.00 C ATOM 509 O THR A 36 11.497 10.105 4.199 1.00 0.00 O ATOM 510 CB THR A 36 9.589 11.292 6.722 1.00 0.00 C ATOM 511 OG1 THR A 36 9.825 10.731 8.018 1.00 0.00 O ATOM 512 CG2 THR A 36 8.264 12.039 6.720 1.00 0.00 C ATOM 0 H THR A 36 8.286 9.161 6.940 1.00 0.00 H new ATOM 0 HA THR A 36 9.082 10.538 4.764 1.00 0.00 H new ATOM 0 HB THR A 36 10.385 11.997 6.482 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.986 10.376 8.379 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.285 12.820 7.480 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.102 12.490 5.741 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.454 11.343 6.937 1.00 0.00 H new ATOM 520 N GLY A 37 11.742 9.228 6.256 1.00 0.00 N ATOM 521 CA GLY A 37 13.125 8.853 6.026 1.00 0.00 C ATOM 522 C GLY A 37 13.840 8.465 7.305 1.00 0.00 C ATOM 523 O GLY A 37 15.002 8.818 7.505 1.00 0.00 O ATOM 0 H GLY A 37 11.382 8.992 7.181 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.160 8.018 5.326 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.651 9.685 5.557 1.00 0.00 H new ATOM 527 N GLU A 38 13.145 7.738 8.173 1.00 0.00 N ATOM 528 CA GLU A 38 13.721 7.304 9.441 1.00 0.00 C ATOM 529 C GLU A 38 13.534 5.803 9.638 1.00 0.00 C ATOM 530 O GLU A 38 13.145 5.350 10.715 1.00 0.00 O ATOM 531 CB GLU A 38 13.083 8.066 10.604 1.00 0.00 C ATOM 532 CG GLU A 38 13.663 9.455 10.813 1.00 0.00 C ATOM 533 CD GLU A 38 15.063 9.421 11.395 1.00 0.00 C ATOM 534 OE1 GLU A 38 15.191 9.211 12.619 1.00 0.00 O ATOM 535 OE2 GLU A 38 16.029 9.605 10.626 1.00 0.00 O ATOM 0 H GLU A 38 12.182 7.437 8.022 1.00 0.00 H new ATOM 0 HA GLU A 38 14.789 7.519 9.418 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.011 8.152 10.426 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.209 7.487 11.519 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.682 9.984 9.860 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.011 10.021 11.478 1.00 0.00 H new ATOM 542 N LYS A 39 13.814 5.035 8.591 1.00 0.00 N ATOM 543 CA LYS A 39 13.678 3.584 8.647 1.00 0.00 C ATOM 544 C LYS A 39 15.043 2.914 8.775 1.00 0.00 C ATOM 545 O LYS A 39 16.049 3.398 8.256 1.00 0.00 O ATOM 546 CB LYS A 39 12.961 3.070 7.396 1.00 0.00 C ATOM 547 CG LYS A 39 11.488 3.437 7.346 1.00 0.00 C ATOM 548 CD LYS A 39 10.765 2.690 6.237 1.00 0.00 C ATOM 549 CE LYS A 39 10.853 3.436 4.914 1.00 0.00 C ATOM 550 NZ LYS A 39 12.082 3.074 4.155 1.00 0.00 N ATOM 0 H LYS A 39 14.137 5.393 7.692 1.00 0.00 H new ATOM 0 HA LYS A 39 13.086 3.333 9.527 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.457 3.471 6.512 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.058 1.985 7.351 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.022 3.208 8.304 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.385 4.511 7.190 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.197 1.696 6.125 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.719 2.554 6.510 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.974 3.211 4.311 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.845 4.510 5.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.591 3.940 3.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.697 2.483 4.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.818 2.546 3.299 1.00 0.00 H new ATOM 564 N PRO A 40 15.079 1.774 9.480 1.00 0.00 N ATOM 565 CA PRO A 40 16.314 1.013 9.690 1.00 0.00 C ATOM 566 C PRO A 40 16.813 0.352 8.410 1.00 0.00 C ATOM 567 O PRO A 40 18.005 0.388 8.105 1.00 0.00 O ATOM 568 CB PRO A 40 15.907 -0.048 10.716 1.00 0.00 C ATOM 569 CG PRO A 40 14.439 -0.212 10.528 1.00 0.00 C ATOM 570 CD PRO A 40 13.918 1.140 10.126 1.00 0.00 C ATOM 0 HA PRO A 40 17.134 1.651 10.018 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.435 -0.986 10.546 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.143 0.272 11.731 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.225 -0.956 9.761 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.964 -0.556 11.447 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.073 1.058 9.443 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.576 1.712 10.989 1.00 0.00 H new ATOM 578 N SER A 41 15.893 -0.252 7.664 1.00 0.00 N ATOM 579 CA SER A 41 16.240 -0.924 6.418 1.00 0.00 C ATOM 580 C SER A 41 17.281 -0.124 5.640 1.00 0.00 C ATOM 581 O SER A 41 17.128 1.079 5.434 1.00 0.00 O ATOM 582 CB SER A 41 14.991 -1.128 5.558 1.00 0.00 C ATOM 583 OG SER A 41 15.331 -1.612 4.271 1.00 0.00 O ATOM 0 H SER A 41 14.902 -0.289 7.901 1.00 0.00 H new ATOM 0 HA SER A 41 16.665 -1.897 6.666 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.319 -1.832 6.049 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.452 -0.185 5.465 1.00 0.00 H new ATOM 0 HG SER A 41 14.515 -1.736 3.742 1.00 0.00 H new ATOM 589 N GLY A 42 18.341 -0.803 5.211 1.00 0.00 N ATOM 590 CA GLY A 42 19.392 -0.140 4.461 1.00 0.00 C ATOM 591 C GLY A 42 18.865 0.985 3.593 1.00 0.00 C ATOM 592 O GLY A 42 18.394 0.768 2.477 1.00 0.00 O ATOM 0 H GLY A 42 18.490 -1.799 5.369 1.00 0.00 H new ATOM 0 HA2 GLY A 42 20.133 0.257 5.154 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.902 -0.871 3.833 1.00 0.00 H new ATOM 596 N PRO A 43 18.938 2.221 4.110 1.00 0.00 N ATOM 597 CA PRO A 43 18.468 3.408 3.391 1.00 0.00 C ATOM 598 C PRO A 43 19.350 3.750 2.195 1.00 0.00 C ATOM 599 O PRO A 43 18.853 4.016 1.101 1.00 0.00 O ATOM 600 CB PRO A 43 18.545 4.515 4.446 1.00 0.00 C ATOM 601 CG PRO A 43 19.589 4.053 5.404 1.00 0.00 C ATOM 602 CD PRO A 43 19.487 2.553 5.435 1.00 0.00 C ATOM 0 HA PRO A 43 17.471 3.264 2.976 1.00 0.00 H new ATOM 0 HB2 PRO A 43 18.814 5.471 3.998 1.00 0.00 H new ATOM 0 HB3 PRO A 43 17.585 4.655 4.943 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.581 4.370 5.083 1.00 0.00 H new ATOM 0 HG3 PRO A 43 19.424 4.476 6.395 1.00 0.00 H new ATOM 0 HD2 PRO A 43 20.459 2.087 5.595 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.834 2.211 6.238 1.00 0.00 H new ATOM 610 N SER A 44 20.662 3.739 2.411 1.00 0.00 N ATOM 611 CA SER A 44 21.613 4.051 1.351 1.00 0.00 C ATOM 612 C SER A 44 21.195 5.310 0.599 1.00 0.00 C ATOM 613 O SER A 44 21.218 5.348 -0.632 1.00 0.00 O ATOM 614 CB SER A 44 21.729 2.876 0.378 1.00 0.00 C ATOM 615 OG SER A 44 22.108 1.690 1.054 1.00 0.00 O ATOM 0 H SER A 44 21.090 3.517 3.310 1.00 0.00 H new ATOM 0 HA SER A 44 22.585 4.230 1.810 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.775 2.722 -0.126 1.00 0.00 H new ATOM 0 HB3 SER A 44 22.463 3.109 -0.393 1.00 0.00 H new ATOM 0 HG SER A 44 22.174 0.954 0.411 1.00 0.00 H new ATOM 621 N SER A 45 20.812 6.340 1.347 1.00 0.00 N ATOM 622 CA SER A 45 20.384 7.600 0.752 1.00 0.00 C ATOM 623 C SER A 45 21.329 8.733 1.141 1.00 0.00 C ATOM 624 O SER A 45 21.783 9.498 0.290 1.00 0.00 O ATOM 625 CB SER A 45 18.958 7.938 1.190 1.00 0.00 C ATOM 626 OG SER A 45 18.055 6.907 0.826 1.00 0.00 O ATOM 0 H SER A 45 20.789 6.326 2.367 1.00 0.00 H new ATOM 0 HA SER A 45 20.406 7.487 -0.332 1.00 0.00 H new ATOM 0 HB2 SER A 45 18.931 8.085 2.270 1.00 0.00 H new ATOM 0 HB3 SER A 45 18.646 8.877 0.732 1.00 0.00 H new ATOM 0 HG SER A 45 18.408 6.043 1.123 1.00 0.00 H new ATOM 632 N GLY A 46 21.622 8.834 2.434 1.00 0.00 N ATOM 633 CA GLY A 46 22.511 9.876 2.915 1.00 0.00 C ATOM 634 C GLY A 46 21.879 11.252 2.851 1.00 0.00 C ATOM 635 O GLY A 46 22.210 12.022 1.951 1.00 0.00 O ATOM 0 H GLY A 46 21.260 8.213 3.157 1.00 0.00 H new ATOM 0 HA2 GLY A 46 22.797 9.659 3.944 1.00 0.00 H new ATOM 0 HA3 GLY A 46 23.425 9.872 2.322 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 3.178 2.639 5.892 1.00 0.00 ZN