USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=13 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 Single : A 1 GLY N :NH3+ -175:sc= 0 (180deg=-0.034) 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 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= -0.199 (180deg=-0.199) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0.08) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.252 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.17 K(o=-0.17,f=-1.5!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.134 X(o=-0.13,f=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=-0.49) USER MOD Single : A 36 THR OG1 : rot -84:sc= 0.827 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.898 -12.668 -2.542 1.00 0.00 N ATOM 2 CA GLY A 1 13.619 -12.131 -3.861 1.00 0.00 C ATOM 3 C GLY A 1 12.133 -12.026 -4.142 1.00 0.00 C ATOM 4 O GLY A 1 11.670 -11.036 -4.709 1.00 0.00 O ATOM 0 H1 GLY A 1 14.923 -12.641 -2.366 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.408 -12.097 -1.824 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.564 -13.651 -2.490 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.073 -11.144 -3.952 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.084 -12.767 -4.615 1.00 0.00 H new ATOM 8 N SER A 2 11.384 -13.050 -3.747 1.00 0.00 N ATOM 9 CA SER A 2 9.942 -13.071 -3.964 1.00 0.00 C ATOM 10 C SER A 2 9.288 -11.816 -3.394 1.00 0.00 C ATOM 11 O SER A 2 9.887 -11.101 -2.591 1.00 0.00 O ATOM 12 CB SER A 2 9.326 -14.317 -3.323 1.00 0.00 C ATOM 13 OG SER A 2 8.146 -14.710 -4.003 1.00 0.00 O ATOM 0 H SER A 2 11.752 -13.876 -3.275 1.00 0.00 H new ATOM 0 HA SER A 2 9.762 -13.097 -5.039 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.048 -15.133 -3.340 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.097 -14.116 -2.277 1.00 0.00 H new ATOM 0 HG SER A 2 7.773 -15.509 -3.575 1.00 0.00 H new ATOM 19 N SER A 3 8.055 -11.555 -3.816 1.00 0.00 N ATOM 20 CA SER A 3 7.320 -10.385 -3.351 1.00 0.00 C ATOM 21 C SER A 3 7.532 -10.168 -1.856 1.00 0.00 C ATOM 22 O SER A 3 7.489 -11.113 -1.068 1.00 0.00 O ATOM 23 CB SER A 3 5.827 -10.543 -3.649 1.00 0.00 C ATOM 24 OG SER A 3 5.601 -10.741 -5.033 1.00 0.00 O ATOM 0 H SER A 3 7.544 -12.138 -4.479 1.00 0.00 H new ATOM 0 HA SER A 3 7.699 -9.513 -3.884 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.429 -11.388 -3.088 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.290 -9.656 -3.313 1.00 0.00 H new ATOM 0 HG SER A 3 4.640 -10.841 -5.197 1.00 0.00 H new ATOM 30 N GLY A 4 7.761 -8.916 -1.472 1.00 0.00 N ATOM 31 CA GLY A 4 7.976 -8.597 -0.073 1.00 0.00 C ATOM 32 C GLY A 4 6.767 -7.944 0.566 1.00 0.00 C ATOM 33 O GLY A 4 6.095 -8.548 1.401 1.00 0.00 O ATOM 0 H GLY A 4 7.801 -8.117 -2.105 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.222 -9.509 0.471 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.834 -7.931 0.017 1.00 0.00 H new ATOM 37 N SER A 5 6.490 -6.704 0.174 1.00 0.00 N ATOM 38 CA SER A 5 5.356 -5.966 0.718 1.00 0.00 C ATOM 39 C SER A 5 4.069 -6.326 -0.019 1.00 0.00 C ATOM 40 O SER A 5 3.733 -5.719 -1.036 1.00 0.00 O ATOM 41 CB SER A 5 5.608 -4.460 0.622 1.00 0.00 C ATOM 42 OG SER A 5 6.379 -4.001 1.719 1.00 0.00 O ATOM 0 H SER A 5 7.035 -6.190 -0.518 1.00 0.00 H new ATOM 0 HA SER A 5 5.243 -6.243 1.766 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.125 -4.233 -0.310 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.656 -3.930 0.595 1.00 0.00 H new ATOM 0 HG SER A 5 6.528 -3.036 1.633 1.00 0.00 H new ATOM 48 N SER A 6 3.353 -7.317 0.503 1.00 0.00 N ATOM 49 CA SER A 6 2.105 -7.761 -0.107 1.00 0.00 C ATOM 50 C SER A 6 1.058 -6.652 -0.071 1.00 0.00 C ATOM 51 O SER A 6 0.738 -6.119 0.990 1.00 0.00 O ATOM 52 CB SER A 6 1.575 -9.002 0.614 1.00 0.00 C ATOM 53 OG SER A 6 0.546 -9.626 -0.135 1.00 0.00 O ATOM 0 H SER A 6 3.616 -7.827 1.346 1.00 0.00 H new ATOM 0 HA SER A 6 2.307 -8.012 -1.148 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.390 -9.708 0.777 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.195 -8.721 1.596 1.00 0.00 H new ATOM 0 HG SER A 6 0.225 -10.417 0.346 1.00 0.00 H new ATOM 59 N GLY A 7 0.528 -6.309 -1.241 1.00 0.00 N ATOM 60 CA GLY A 7 -0.477 -5.265 -1.323 1.00 0.00 C ATOM 61 C GLY A 7 -1.869 -5.818 -1.552 1.00 0.00 C ATOM 62 O GLY A 7 -2.656 -5.245 -2.306 1.00 0.00 O ATOM 0 H GLY A 7 0.777 -6.735 -2.134 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.468 -4.683 -0.402 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.222 -4.583 -2.134 1.00 0.00 H new ATOM 66 N SER A 8 -2.175 -6.936 -0.901 1.00 0.00 N ATOM 67 CA SER A 8 -3.480 -7.570 -1.041 1.00 0.00 C ATOM 68 C SER A 8 -4.198 -7.640 0.304 1.00 0.00 C ATOM 69 O SER A 8 -4.042 -8.603 1.054 1.00 0.00 O ATOM 70 CB SER A 8 -3.328 -8.976 -1.625 1.00 0.00 C ATOM 71 OG SER A 8 -2.677 -8.939 -2.882 1.00 0.00 O ATOM 0 H SER A 8 -1.536 -7.421 -0.271 1.00 0.00 H new ATOM 0 HA SER A 8 -4.079 -6.965 -1.721 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.759 -9.600 -0.936 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.310 -9.436 -1.734 1.00 0.00 H new ATOM 0 HG SER A 8 -2.591 -9.850 -3.233 1.00 0.00 H new ATOM 77 N GLY A 9 -4.985 -6.611 0.602 1.00 0.00 N ATOM 78 CA GLY A 9 -5.715 -6.574 1.855 1.00 0.00 C ATOM 79 C GLY A 9 -7.205 -6.382 1.653 1.00 0.00 C ATOM 80 O GLY A 9 -7.724 -6.612 0.562 1.00 0.00 O ATOM 0 H GLY A 9 -5.130 -5.802 -0.002 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.542 -7.502 2.400 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.328 -5.764 2.473 1.00 0.00 H new ATOM 84 N GLU A 10 -7.894 -5.960 2.709 1.00 0.00 N ATOM 85 CA GLU A 10 -9.334 -5.740 2.642 1.00 0.00 C ATOM 86 C GLU A 10 -9.652 -4.254 2.510 1.00 0.00 C ATOM 87 O GLU A 10 -10.344 -3.835 1.582 1.00 0.00 O ATOM 88 CB GLU A 10 -10.018 -6.310 3.887 1.00 0.00 C ATOM 89 CG GLU A 10 -11.498 -6.594 3.692 1.00 0.00 C ATOM 90 CD GLU A 10 -12.257 -6.660 5.003 1.00 0.00 C ATOM 91 OE1 GLU A 10 -12.096 -7.661 5.733 1.00 0.00 O ATOM 92 OE2 GLU A 10 -13.011 -5.710 5.299 1.00 0.00 O ATOM 0 H GLU A 10 -7.479 -5.764 3.620 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.713 -6.255 1.759 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.515 -7.232 4.178 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.897 -5.607 4.712 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.933 -5.817 3.063 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.616 -7.538 3.160 1.00 0.00 H new ATOM 99 N LYS A 11 -9.142 -3.460 3.445 1.00 0.00 N ATOM 100 CA LYS A 11 -9.369 -2.020 3.435 1.00 0.00 C ATOM 101 C LYS A 11 -8.893 -1.403 2.123 1.00 0.00 C ATOM 102 O LYS A 11 -7.861 -1.783 1.570 1.00 0.00 O ATOM 103 CB LYS A 11 -8.647 -1.360 4.612 1.00 0.00 C ATOM 104 CG LYS A 11 -9.141 -1.831 5.969 1.00 0.00 C ATOM 105 CD LYS A 11 -10.530 -1.296 6.274 1.00 0.00 C ATOM 106 CE LYS A 11 -11.311 -2.249 7.165 1.00 0.00 C ATOM 107 NZ LYS A 11 -11.950 -3.343 6.381 1.00 0.00 N ATOM 0 H LYS A 11 -8.568 -3.790 4.221 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.441 -1.846 3.531 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.579 -1.563 4.533 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.772 -0.279 4.544 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.157 -2.921 5.993 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.447 -1.505 6.743 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.448 -0.325 6.762 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.074 -1.140 5.342 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.642 -2.679 7.911 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.078 -1.694 7.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.473 -3.971 7.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.607 -2.934 5.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.217 -3.888 5.885 1.00 0.00 H new ATOM 121 N PRO A 12 -9.661 -0.429 1.613 1.00 0.00 N ATOM 122 CA PRO A 12 -9.336 0.262 0.362 1.00 0.00 C ATOM 123 C PRO A 12 -8.113 1.162 0.498 1.00 0.00 C ATOM 124 O PRO A 12 -7.321 1.296 -0.436 1.00 0.00 O ATOM 125 CB PRO A 12 -10.587 1.098 0.083 1.00 0.00 C ATOM 126 CG PRO A 12 -11.206 1.312 1.422 1.00 0.00 C ATOM 127 CD PRO A 12 -10.905 0.074 2.220 1.00 0.00 C ATOM 0 HA PRO A 12 -9.087 -0.437 -0.437 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.332 2.046 -0.391 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.269 0.578 -0.590 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.794 2.198 1.905 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.281 1.468 1.334 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.773 0.300 3.278 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.711 -0.656 2.148 1.00 0.00 H new ATOM 135 N PHE A 13 -7.964 1.778 1.666 1.00 0.00 N ATOM 136 CA PHE A 13 -6.836 2.666 1.923 1.00 0.00 C ATOM 137 C PHE A 13 -5.611 1.875 2.370 1.00 0.00 C ATOM 138 O PHE A 13 -5.499 1.491 3.534 1.00 0.00 O ATOM 139 CB PHE A 13 -7.207 3.700 2.989 1.00 0.00 C ATOM 140 CG PHE A 13 -8.563 4.312 2.784 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.713 5.457 2.019 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.688 3.742 3.358 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.960 6.022 1.828 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.938 4.303 3.171 1.00 0.00 C ATOM 145 CZ PHE A 13 -11.074 5.445 2.406 1.00 0.00 C ATOM 0 H PHE A 13 -8.610 1.679 2.449 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.593 3.182 0.994 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.176 3.226 3.970 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.457 4.491 2.993 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.845 5.914 1.566 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.587 2.850 3.958 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.063 6.914 1.227 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.807 3.849 3.623 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.049 5.886 2.260 1.00 0.00 H new ATOM 155 N GLN A 14 -4.696 1.634 1.437 1.00 0.00 N ATOM 156 CA GLN A 14 -3.479 0.888 1.735 1.00 0.00 C ATOM 157 C GLN A 14 -2.240 1.705 1.385 1.00 0.00 C ATOM 158 O GLN A 14 -2.190 2.364 0.347 1.00 0.00 O ATOM 159 CB GLN A 14 -3.467 -0.435 0.966 1.00 0.00 C ATOM 160 CG GLN A 14 -4.569 -1.394 1.386 1.00 0.00 C ATOM 161 CD GLN A 14 -4.600 -2.653 0.542 1.00 0.00 C ATOM 162 OE1 GLN A 14 -5.606 -2.961 -0.097 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.494 -3.389 0.536 1.00 0.00 N ATOM 0 H GLN A 14 -4.774 1.944 0.469 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.463 0.679 2.805 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.565 -0.227 -0.099 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.501 -0.920 1.109 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.430 -1.666 2.432 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.532 -0.889 1.314 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.683 -3.096 1.081 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.456 -4.248 -0.013 1.00 0.00 H new ATOM 172 N CYS A 15 -1.240 1.657 2.260 1.00 0.00 N ATOM 173 CA CYS A 15 0.000 2.393 2.045 1.00 0.00 C ATOM 174 C CYS A 15 0.673 1.958 0.746 1.00 0.00 C ATOM 175 O CYS A 15 0.177 1.077 0.044 1.00 0.00 O ATOM 176 CB CYS A 15 0.954 2.180 3.222 1.00 0.00 C ATOM 177 SG CYS A 15 2.088 3.574 3.521 1.00 0.00 S ATOM 0 H CYS A 15 -1.265 1.116 3.124 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.244 3.453 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.368 2.003 4.124 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.541 1.280 3.041 1.00 0.00 H new ATOM 182 N GLU A 16 1.804 2.583 0.434 1.00 0.00 N ATOM 183 CA GLU A 16 2.543 2.261 -0.781 1.00 0.00 C ATOM 184 C GLU A 16 3.917 1.688 -0.445 1.00 0.00 C ATOM 185 O GLU A 16 4.493 0.932 -1.226 1.00 0.00 O ATOM 186 CB GLU A 16 2.698 3.507 -1.656 1.00 0.00 C ATOM 187 CG GLU A 16 2.770 3.201 -3.142 1.00 0.00 C ATOM 188 CD GLU A 16 1.427 2.802 -3.722 1.00 0.00 C ATOM 189 OE1 GLU A 16 0.677 3.701 -4.156 1.00 0.00 O ATOM 190 OE2 GLU A 16 1.125 1.590 -3.740 1.00 0.00 O ATOM 0 H GLU A 16 2.228 3.314 1.005 1.00 0.00 H new ATOM 0 HA GLU A 16 1.978 1.508 -1.331 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.858 4.177 -1.472 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.602 4.039 -1.359 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.144 4.077 -3.672 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.487 2.397 -3.309 1.00 0.00 H new ATOM 197 N GLU A 17 4.436 2.056 0.723 1.00 0.00 N ATOM 198 CA GLU A 17 5.743 1.579 1.161 1.00 0.00 C ATOM 199 C GLU A 17 5.600 0.385 2.100 1.00 0.00 C ATOM 200 O GLU A 17 6.527 -0.410 2.257 1.00 0.00 O ATOM 201 CB GLU A 17 6.511 2.703 1.860 1.00 0.00 C ATOM 202 CG GLU A 17 7.960 2.355 2.159 1.00 0.00 C ATOM 203 CD GLU A 17 8.873 2.590 0.972 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.983 3.752 0.528 1.00 0.00 O ATOM 205 OE2 GLU A 17 9.479 1.611 0.487 1.00 0.00 O ATOM 0 H GLU A 17 3.972 2.682 1.382 1.00 0.00 H new ATOM 0 HA GLU A 17 6.300 1.261 0.280 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.482 3.595 1.235 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.006 2.951 2.793 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.306 2.952 3.003 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.024 1.309 2.460 1.00 0.00 H new ATOM 212 N CYS A 18 4.432 0.266 2.723 1.00 0.00 N ATOM 213 CA CYS A 18 4.166 -0.829 3.647 1.00 0.00 C ATOM 214 C CYS A 18 2.807 -1.462 3.364 1.00 0.00 C ATOM 215 O CYS A 18 2.400 -2.411 4.033 1.00 0.00 O ATOM 216 CB CYS A 18 4.216 -0.329 5.092 1.00 0.00 C ATOM 217 SG CYS A 18 2.797 0.709 5.569 1.00 0.00 S ATOM 0 H CYS A 18 3.654 0.915 2.604 1.00 0.00 H new ATOM 0 HA CYS A 18 4.937 -1.586 3.504 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.265 -1.188 5.761 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.134 0.241 5.237 1.00 0.00 H new ATOM 222 N GLY A 19 2.109 -0.930 2.365 1.00 0.00 N ATOM 223 CA GLY A 19 0.803 -1.455 2.010 1.00 0.00 C ATOM 224 C GLY A 19 -0.026 -1.818 3.225 1.00 0.00 C ATOM 225 O GLY A 19 -0.698 -2.850 3.243 1.00 0.00 O ATOM 0 H GLY A 19 2.425 -0.145 1.795 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.267 -0.715 1.416 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.928 -2.337 1.383 1.00 0.00 H new ATOM 229 N LYS A 20 0.022 -0.970 4.247 1.00 0.00 N ATOM 230 CA LYS A 20 -0.730 -1.206 5.474 1.00 0.00 C ATOM 231 C LYS A 20 -2.231 -1.103 5.221 1.00 0.00 C ATOM 232 O LYS A 20 -2.666 -0.909 4.086 1.00 0.00 O ATOM 233 CB LYS A 20 -0.314 -0.204 6.553 1.00 0.00 C ATOM 234 CG LYS A 20 0.839 -0.684 7.417 1.00 0.00 C ATOM 235 CD LYS A 20 0.344 -1.451 8.631 1.00 0.00 C ATOM 236 CE LYS A 20 1.497 -1.902 9.514 1.00 0.00 C ATOM 237 NZ LYS A 20 1.865 -0.866 10.519 1.00 0.00 N ATOM 0 H LYS A 20 0.574 -0.112 4.250 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.506 -2.215 5.819 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.033 0.735 6.076 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.172 0.007 7.191 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.497 -1.321 6.826 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.432 0.171 7.742 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.333 -0.822 9.209 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.228 -2.320 8.305 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.223 -2.824 10.027 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.363 -2.129 8.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.655 -1.212 11.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.151 0.006 10.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.046 -0.668 11.129 1.00 0.00 H new ATOM 251 N ARG A 21 -3.016 -1.233 6.285 1.00 0.00 N ATOM 252 CA ARG A 21 -4.468 -1.154 6.178 1.00 0.00 C ATOM 253 C ARG A 21 -5.034 -0.158 7.186 1.00 0.00 C ATOM 254 O ARG A 21 -4.587 -0.096 8.332 1.00 0.00 O ATOM 255 CB ARG A 21 -5.093 -2.532 6.400 1.00 0.00 C ATOM 256 CG ARG A 21 -4.706 -3.554 5.343 1.00 0.00 C ATOM 257 CD ARG A 21 -4.748 -4.970 5.895 1.00 0.00 C ATOM 258 NE ARG A 21 -6.111 -5.488 5.970 1.00 0.00 N ATOM 259 CZ ARG A 21 -6.400 -6.768 6.176 1.00 0.00 C ATOM 260 NH1 ARG A 21 -5.426 -7.655 6.329 1.00 0.00 N ATOM 261 NH2 ARG A 21 -7.666 -7.163 6.231 1.00 0.00 N ATOM 0 H ARG A 21 -2.671 -1.394 7.231 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.715 -0.809 5.174 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.793 -2.904 7.380 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.178 -2.431 6.416 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.383 -3.474 4.493 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.704 -3.336 4.974 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.146 -5.623 5.263 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.299 -4.985 6.888 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.883 -4.831 5.858 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.452 -7.355 6.289 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.651 -8.637 6.487 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.418 -6.483 6.115 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.887 -8.146 6.389 1.00 0.00 H new ATOM 275 N PHE A 22 -6.020 0.620 6.752 1.00 0.00 N ATOM 276 CA PHE A 22 -6.647 1.614 7.616 1.00 0.00 C ATOM 277 C PHE A 22 -8.101 1.843 7.215 1.00 0.00 C ATOM 278 O PHE A 22 -8.484 1.620 6.066 1.00 0.00 O ATOM 279 CB PHE A 22 -5.875 2.934 7.553 1.00 0.00 C ATOM 280 CG PHE A 22 -4.396 2.773 7.755 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.851 2.787 9.029 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.549 2.609 6.670 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.490 2.639 9.218 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.187 2.461 6.853 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.657 2.477 8.128 1.00 0.00 C ATOM 0 H PHE A 22 -6.402 0.581 5.807 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.626 1.236 8.638 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.053 3.404 6.586 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.266 3.611 8.313 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.498 2.915 9.885 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.958 2.597 5.670 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.078 2.650 10.216 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.538 2.333 5.999 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.593 2.363 8.273 1.00 0.00 H new ATOM 295 N THR A 23 -8.909 2.288 8.172 1.00 0.00 N ATOM 296 CA THR A 23 -10.322 2.545 7.922 1.00 0.00 C ATOM 297 C THR A 23 -10.514 3.832 7.128 1.00 0.00 C ATOM 298 O THR A 23 -11.088 3.820 6.039 1.00 0.00 O ATOM 299 CB THR A 23 -11.117 2.644 9.238 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.656 3.761 10.006 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.974 1.368 10.053 1.00 0.00 C ATOM 0 H THR A 23 -8.609 2.478 9.128 1.00 0.00 H new ATOM 0 HA THR A 23 -10.698 1.703 7.341 1.00 0.00 H new ATOM 0 HB THR A 23 -12.170 2.783 8.992 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.167 3.818 10.840 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.544 1.461 10.978 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.353 0.524 9.477 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.923 1.203 10.290 1.00 0.00 H new ATOM 309 N GLN A 24 -10.029 4.940 7.679 1.00 0.00 N ATOM 310 CA GLN A 24 -10.148 6.236 7.021 1.00 0.00 C ATOM 311 C GLN A 24 -8.855 6.601 6.301 1.00 0.00 C ATOM 312 O GLN A 24 -7.823 5.959 6.492 1.00 0.00 O ATOM 313 CB GLN A 24 -10.501 7.320 8.041 1.00 0.00 C ATOM 314 CG GLN A 24 -11.947 7.267 8.508 1.00 0.00 C ATOM 315 CD GLN A 24 -12.147 7.923 9.860 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.810 7.351 10.897 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.699 9.131 9.857 1.00 0.00 N ATOM 0 H GLN A 24 -9.550 4.966 8.579 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.947 6.168 6.283 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.845 7.221 8.906 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.305 8.298 7.602 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.581 7.760 7.771 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.270 6.227 8.561 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.963 9.569 8.974 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.859 9.621 10.737 1.00 0.00 H new ATOM 326 N ASN A 25 -8.918 7.637 5.471 1.00 0.00 N ATOM 327 CA ASN A 25 -7.751 8.088 4.720 1.00 0.00 C ATOM 328 C ASN A 25 -6.808 8.891 5.611 1.00 0.00 C ATOM 329 O ASN A 25 -5.604 8.635 5.648 1.00 0.00 O ATOM 330 CB ASN A 25 -8.185 8.936 3.523 1.00 0.00 C ATOM 331 CG ASN A 25 -9.331 9.870 3.861 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.495 9.469 3.854 1.00 0.00 O ATOM 333 ND2 ASN A 25 -9.005 11.122 4.159 1.00 0.00 N ATOM 0 H ASN A 25 -9.764 8.180 5.301 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.220 7.207 4.359 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.336 9.521 3.168 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.484 8.280 2.706 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.733 11.796 4.395 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.026 11.410 4.152 1.00 0.00 H new ATOM 340 N SER A 26 -7.364 9.861 6.329 1.00 0.00 N ATOM 341 CA SER A 26 -6.572 10.704 7.218 1.00 0.00 C ATOM 342 C SER A 26 -5.490 9.888 7.919 1.00 0.00 C ATOM 343 O SER A 26 -4.334 10.306 7.997 1.00 0.00 O ATOM 344 CB SER A 26 -7.474 11.374 8.257 1.00 0.00 C ATOM 345 OG SER A 26 -6.710 12.109 9.197 1.00 0.00 O ATOM 0 H SER A 26 -8.359 10.083 6.313 1.00 0.00 H new ATOM 0 HA SER A 26 -6.090 11.473 6.615 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.179 12.039 7.757 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.063 10.617 8.775 1.00 0.00 H new ATOM 0 HG SER A 26 -7.309 12.529 9.849 1.00 0.00 H new ATOM 351 N HIS A 27 -5.873 8.721 8.427 1.00 0.00 N ATOM 352 CA HIS A 27 -4.936 7.845 9.121 1.00 0.00 C ATOM 353 C HIS A 27 -3.794 7.430 8.198 1.00 0.00 C ATOM 354 O HIS A 27 -2.637 7.369 8.614 1.00 0.00 O ATOM 355 CB HIS A 27 -5.659 6.605 9.647 1.00 0.00 C ATOM 356 CG HIS A 27 -6.579 6.889 10.794 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.902 5.950 11.751 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.246 8.016 11.136 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.728 6.487 12.630 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.953 7.740 12.280 1.00 0.00 N ATOM 0 H HIS A 27 -6.825 8.360 8.371 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.517 8.396 9.963 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.232 6.157 8.835 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.919 5.868 9.959 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.226 8.957 10.607 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.148 5.986 13.490 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.554 8.396 12.778 1.00 0.00 H new ATOM 368 N LEU A 28 -4.128 7.145 6.944 1.00 0.00 N ATOM 369 CA LEU A 28 -3.131 6.734 5.962 1.00 0.00 C ATOM 370 C LEU A 28 -2.224 7.902 5.586 1.00 0.00 C ATOM 371 O LEU A 28 -1.020 7.874 5.841 1.00 0.00 O ATOM 372 CB LEU A 28 -3.816 6.182 4.710 1.00 0.00 C ATOM 373 CG LEU A 28 -2.922 5.988 3.486 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.962 4.828 3.705 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.765 5.756 2.241 1.00 0.00 C ATOM 0 H LEU A 28 -5.081 7.191 6.584 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.519 5.951 6.409 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.268 5.222 4.961 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.629 6.855 4.438 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.336 6.896 3.340 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.333 4.705 2.823 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.334 5.034 4.572 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.530 3.913 3.877 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.112 5.620 1.379 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.377 4.864 2.377 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.411 6.617 2.074 1.00 0.00 H new ATOM 387 N HIS A 29 -2.812 8.929 4.979 1.00 0.00 N ATOM 388 CA HIS A 29 -2.057 10.108 4.570 1.00 0.00 C ATOM 389 C HIS A 29 -1.050 10.508 5.644 1.00 0.00 C ATOM 390 O HIS A 29 0.138 10.674 5.364 1.00 0.00 O ATOM 391 CB HIS A 29 -3.006 11.273 4.286 1.00 0.00 C ATOM 392 CG HIS A 29 -3.540 11.283 2.887 1.00 0.00 C ATOM 393 ND1 HIS A 29 -3.350 12.335 2.016 1.00 0.00 N ATOM 394 CD2 HIS A 29 -4.261 10.360 2.208 1.00 0.00 C ATOM 395 CE1 HIS A 29 -3.933 12.059 0.863 1.00 0.00 C ATOM 396 NE2 HIS A 29 -4.492 10.866 0.953 1.00 0.00 N ATOM 0 H HIS A 29 -3.807 8.968 4.760 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.512 9.862 3.659 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.841 11.229 4.985 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.483 12.211 4.473 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -4.593 9.403 2.584 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.950 12.700 -0.006 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.011 10.397 0.211 1.00 0.00 H new ATOM 404 N SER A 30 -1.531 10.661 6.873 1.00 0.00 N ATOM 405 CA SER A 30 -0.674 11.046 7.988 1.00 0.00 C ATOM 406 C SER A 30 0.284 9.915 8.352 1.00 0.00 C ATOM 407 O SER A 30 1.454 10.151 8.657 1.00 0.00 O ATOM 408 CB SER A 30 -1.521 11.423 9.205 1.00 0.00 C ATOM 409 OG SER A 30 -2.166 12.670 9.011 1.00 0.00 O ATOM 0 H SER A 30 -2.511 10.524 7.122 1.00 0.00 H new ATOM 0 HA SER A 30 -0.088 11.912 7.681 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.266 10.649 9.387 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.888 11.471 10.091 1.00 0.00 H new ATOM 0 HG SER A 30 -2.702 12.887 9.802 1.00 0.00 H new ATOM 415 N HIS A 31 -0.220 8.686 8.316 1.00 0.00 N ATOM 416 CA HIS A 31 0.590 7.518 8.641 1.00 0.00 C ATOM 417 C HIS A 31 1.851 7.475 7.784 1.00 0.00 C ATOM 418 O HIS A 31 2.846 6.856 8.159 1.00 0.00 O ATOM 419 CB HIS A 31 -0.221 6.237 8.440 1.00 0.00 C ATOM 420 CG HIS A 31 0.621 5.038 8.130 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.206 4.257 9.104 1.00 0.00 N ATOM 422 CD2 HIS A 31 0.973 4.486 6.945 1.00 0.00 C ATOM 423 CE1 HIS A 31 1.883 3.277 8.532 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.757 3.393 7.222 1.00 0.00 N ATOM 0 H HIS A 31 -1.185 8.473 8.065 1.00 0.00 H new ATOM 0 HA HIS A 31 0.886 7.592 9.687 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.802 6.040 9.341 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.933 6.391 7.629 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.128 4.412 10.109 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.690 4.839 5.964 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.444 2.511 9.048 1.00 0.00 H new ATOM 432 N GLN A 32 1.800 8.136 6.632 1.00 0.00 N ATOM 433 CA GLN A 32 2.938 8.172 5.721 1.00 0.00 C ATOM 434 C GLN A 32 4.151 8.811 6.390 1.00 0.00 C ATOM 435 O GLN A 32 5.270 8.718 5.887 1.00 0.00 O ATOM 436 CB GLN A 32 2.577 8.943 4.450 1.00 0.00 C ATOM 437 CG GLN A 32 1.386 8.362 3.704 1.00 0.00 C ATOM 438 CD GLN A 32 1.262 8.902 2.293 1.00 0.00 C ATOM 439 OE1 GLN A 32 1.770 9.979 1.981 1.00 0.00 O ATOM 440 NE2 GLN A 32 0.584 8.154 1.431 1.00 0.00 N ATOM 0 H GLN A 32 0.983 8.654 6.308 1.00 0.00 H new ATOM 0 HA GLN A 32 3.191 7.146 5.455 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.361 9.979 4.712 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.441 8.956 3.785 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.480 7.277 3.667 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.473 8.584 4.256 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.180 7.268 1.733 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.468 8.466 0.467 1.00 0.00 H new ATOM 449 N ARG A 33 3.920 9.460 7.527 1.00 0.00 N ATOM 450 CA ARG A 33 4.993 10.116 8.264 1.00 0.00 C ATOM 451 C ARG A 33 6.065 9.110 8.674 1.00 0.00 C ATOM 452 O ARG A 33 7.246 9.447 8.763 1.00 0.00 O ATOM 453 CB ARG A 33 4.435 10.816 9.504 1.00 0.00 C ATOM 454 CG ARG A 33 3.808 12.169 9.209 1.00 0.00 C ATOM 455 CD ARG A 33 3.129 12.749 10.441 1.00 0.00 C ATOM 456 NE ARG A 33 2.178 13.802 10.096 1.00 0.00 N ATOM 457 CZ ARG A 33 2.537 14.999 9.647 1.00 0.00 C ATOM 458 NH1 ARG A 33 3.820 15.293 9.488 1.00 0.00 N ATOM 459 NH2 ARG A 33 1.613 15.905 9.355 1.00 0.00 N ATOM 0 H ARG A 33 2.999 9.545 7.957 1.00 0.00 H new ATOM 0 HA ARG A 33 5.448 10.859 7.609 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.688 10.172 9.969 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.238 10.948 10.229 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.576 12.858 8.857 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.079 12.066 8.405 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.611 11.954 10.978 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.885 13.150 11.117 1.00 0.00 H new ATOM 0 HE ARG A 33 1.183 13.607 10.206 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.534 14.599 9.711 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.093 16.213 9.143 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.625 15.683 9.475 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.891 16.824 9.010 1.00 0.00 H new ATOM 473 N VAL A 34 5.644 7.874 8.922 1.00 0.00 N ATOM 474 CA VAL A 34 6.568 6.818 9.322 1.00 0.00 C ATOM 475 C VAL A 34 7.574 6.520 8.216 1.00 0.00 C ATOM 476 O VAL A 34 8.589 5.862 8.446 1.00 0.00 O ATOM 477 CB VAL A 34 5.817 5.522 9.681 1.00 0.00 C ATOM 478 CG1 VAL A 34 4.679 5.814 10.647 1.00 0.00 C ATOM 479 CG2 VAL A 34 5.298 4.842 8.423 1.00 0.00 C ATOM 0 H VAL A 34 4.670 7.579 8.853 1.00 0.00 H new ATOM 0 HA VAL A 34 7.098 7.178 10.204 1.00 0.00 H new ATOM 0 HB VAL A 34 6.514 4.843 10.173 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.160 4.886 10.889 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.080 6.254 11.560 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.980 6.511 10.185 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.770 3.928 8.695 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.616 5.514 7.901 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.136 4.597 7.770 1.00 0.00 H new ATOM 489 N HIS A 35 7.286 7.010 7.014 1.00 0.00 N ATOM 490 CA HIS A 35 8.167 6.797 5.871 1.00 0.00 C ATOM 491 C HIS A 35 8.804 8.109 5.425 1.00 0.00 C ATOM 492 O HIS A 35 9.269 8.232 4.291 1.00 0.00 O ATOM 493 CB HIS A 35 7.390 6.173 4.711 1.00 0.00 C ATOM 494 CG HIS A 35 6.554 4.998 5.114 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.091 3.792 5.513 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.210 4.848 5.179 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.115 2.952 5.805 1.00 0.00 C ATOM 498 NE2 HIS A 35 4.963 3.568 5.611 1.00 0.00 N ATOM 0 H HIS A 35 6.450 7.557 6.807 1.00 0.00 H new ATOM 0 HA HIS A 35 8.960 6.114 6.176 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.746 6.931 4.266 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.094 5.860 3.940 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.087 3.582 5.573 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.470 5.596 4.936 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.238 1.934 6.145 1.00 0.00 H new ATOM 506 N THR A 36 8.822 9.089 6.323 1.00 0.00 N ATOM 507 CA THR A 36 9.400 10.392 6.022 1.00 0.00 C ATOM 508 C THR A 36 10.733 10.248 5.296 1.00 0.00 C ATOM 509 O THR A 36 11.360 9.190 5.334 1.00 0.00 O ATOM 510 CB THR A 36 9.612 11.222 7.302 1.00 0.00 C ATOM 511 OG1 THR A 36 9.889 10.356 8.407 1.00 0.00 O ATOM 512 CG2 THR A 36 8.385 12.067 7.608 1.00 0.00 C ATOM 0 H THR A 36 8.442 9.004 7.266 1.00 0.00 H new ATOM 0 HA THR A 36 8.692 10.910 5.375 1.00 0.00 H new ATOM 0 HB THR A 36 10.460 11.887 7.141 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.046 10.034 8.789 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.558 12.644 8.516 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.194 12.746 6.777 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.522 11.417 7.750 1.00 0.00 H new ATOM 520 N GLY A 37 11.162 11.320 4.637 1.00 0.00 N ATOM 521 CA GLY A 37 12.419 11.291 3.913 1.00 0.00 C ATOM 522 C GLY A 37 12.231 11.456 2.418 1.00 0.00 C ATOM 523 O GLY A 37 12.522 12.515 1.862 1.00 0.00 O ATOM 0 H GLY A 37 10.662 12.208 4.592 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.067 12.085 4.284 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.927 10.347 4.110 1.00 0.00 H new ATOM 527 N GLU A 38 11.744 10.405 1.765 1.00 0.00 N ATOM 528 CA GLU A 38 11.520 10.439 0.324 1.00 0.00 C ATOM 529 C GLU A 38 10.564 11.567 -0.052 1.00 0.00 C ATOM 530 O GLU A 38 9.357 11.475 0.175 1.00 0.00 O ATOM 531 CB GLU A 38 10.961 9.099 -0.159 1.00 0.00 C ATOM 532 CG GLU A 38 11.255 8.807 -1.621 1.00 0.00 C ATOM 533 CD GLU A 38 10.307 7.783 -2.213 1.00 0.00 C ATOM 534 OE1 GLU A 38 9.139 7.730 -1.775 1.00 0.00 O ATOM 535 OE2 GLU A 38 10.734 7.034 -3.117 1.00 0.00 O ATOM 0 H GLU A 38 11.497 9.521 2.210 1.00 0.00 H new ATOM 0 HA GLU A 38 12.478 10.622 -0.163 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.378 8.299 0.453 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.882 9.089 -0.005 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.188 9.732 -2.193 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.279 8.447 -1.717 1.00 0.00 H new ATOM 542 N LYS A 39 11.112 12.631 -0.628 1.00 0.00 N ATOM 543 CA LYS A 39 10.310 13.778 -1.037 1.00 0.00 C ATOM 544 C LYS A 39 10.431 14.019 -2.538 1.00 0.00 C ATOM 545 O LYS A 39 11.099 14.949 -2.990 1.00 0.00 O ATOM 546 CB LYS A 39 10.746 15.030 -0.272 1.00 0.00 C ATOM 547 CG LYS A 39 9.873 16.243 -0.544 1.00 0.00 C ATOM 548 CD LYS A 39 8.550 16.156 0.198 1.00 0.00 C ATOM 549 CE LYS A 39 8.691 16.605 1.644 1.00 0.00 C ATOM 550 NZ LYS A 39 7.369 16.891 2.268 1.00 0.00 N ATOM 0 H LYS A 39 12.109 12.723 -0.822 1.00 0.00 H new ATOM 0 HA LYS A 39 9.267 13.562 -0.804 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.733 14.816 0.797 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.776 15.267 -0.537 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.401 17.147 -0.243 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.686 16.325 -1.615 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.808 16.775 -0.306 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.182 15.130 0.169 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.203 15.831 2.216 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.314 17.498 1.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 7.508 17.194 3.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 6.891 17.647 1.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 6.783 16.032 2.250 1.00 0.00 H new ATOM 564 N PRO A 40 9.769 13.163 -3.331 1.00 0.00 N ATOM 565 CA PRO A 40 9.785 13.264 -4.793 1.00 0.00 C ATOM 566 C PRO A 40 9.017 14.480 -5.299 1.00 0.00 C ATOM 567 O PRO A 40 7.786 14.498 -5.287 1.00 0.00 O ATOM 568 CB PRO A 40 9.100 11.973 -5.246 1.00 0.00 C ATOM 569 CG PRO A 40 8.229 11.585 -4.101 1.00 0.00 C ATOM 570 CD PRO A 40 8.953 12.032 -2.861 1.00 0.00 C ATOM 0 HA PRO A 40 10.796 13.385 -5.181 1.00 0.00 H new ATOM 0 HB2 PRO A 40 8.515 12.132 -6.152 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.830 11.195 -5.470 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.251 12.061 -4.175 1.00 0.00 H new ATOM 0 HG3 PRO A 40 8.059 10.508 -4.087 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.258 12.336 -2.078 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.571 11.235 -2.447 1.00 0.00 H new ATOM 578 N SER A 41 9.751 15.495 -5.744 1.00 0.00 N ATOM 579 CA SER A 41 9.138 16.717 -6.252 1.00 0.00 C ATOM 580 C SER A 41 8.479 16.473 -7.606 1.00 0.00 C ATOM 581 O SER A 41 7.763 17.329 -8.124 1.00 0.00 O ATOM 582 CB SER A 41 10.185 17.826 -6.374 1.00 0.00 C ATOM 583 OG SER A 41 11.078 17.569 -7.444 1.00 0.00 O ATOM 0 H SER A 41 10.771 15.495 -5.763 1.00 0.00 H new ATOM 0 HA SER A 41 8.369 17.029 -5.545 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.688 18.783 -6.533 1.00 0.00 H new ATOM 0 HB3 SER A 41 10.744 17.907 -5.442 1.00 0.00 H new ATOM 0 HG SER A 41 11.736 18.293 -7.502 1.00 0.00 H new ATOM 589 N GLY A 42 8.728 15.297 -8.175 1.00 0.00 N ATOM 590 CA GLY A 42 8.153 14.960 -9.464 1.00 0.00 C ATOM 591 C GLY A 42 7.350 13.675 -9.422 1.00 0.00 C ATOM 592 O GLY A 42 7.375 12.934 -8.439 1.00 0.00 O ATOM 0 H GLY A 42 9.318 14.572 -7.766 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.511 15.776 -9.796 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.951 14.862 -10.200 1.00 0.00 H new ATOM 596 N PRO A 43 6.616 13.396 -10.509 1.00 0.00 N ATOM 597 CA PRO A 43 5.787 12.191 -10.617 1.00 0.00 C ATOM 598 C PRO A 43 6.623 10.921 -10.734 1.00 0.00 C ATOM 599 O PRO A 43 7.832 10.980 -10.955 1.00 0.00 O ATOM 600 CB PRO A 43 4.987 12.425 -11.900 1.00 0.00 C ATOM 601 CG PRO A 43 5.827 13.354 -12.707 1.00 0.00 C ATOM 602 CD PRO A 43 6.540 14.234 -11.718 1.00 0.00 C ATOM 0 HA PRO A 43 5.167 12.042 -9.733 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.809 11.490 -12.431 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.011 12.860 -11.684 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.538 12.802 -13.322 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.212 13.947 -13.384 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.531 14.518 -12.073 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.991 15.158 -11.533 1.00 0.00 H new ATOM 610 N SER A 44 5.970 9.773 -10.585 1.00 0.00 N ATOM 611 CA SER A 44 6.653 8.488 -10.671 1.00 0.00 C ATOM 612 C SER A 44 6.221 7.725 -11.919 1.00 0.00 C ATOM 613 O SER A 44 5.094 7.874 -12.392 1.00 0.00 O ATOM 614 CB SER A 44 6.369 7.650 -9.423 1.00 0.00 C ATOM 615 OG SER A 44 5.015 7.234 -9.386 1.00 0.00 O ATOM 0 H SER A 44 4.968 9.707 -10.404 1.00 0.00 H new ATOM 0 HA SER A 44 7.724 8.678 -10.736 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.021 6.777 -9.411 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.599 8.232 -8.530 1.00 0.00 H new ATOM 0 HG SER A 44 4.859 6.699 -8.580 1.00 0.00 H new ATOM 621 N SER A 45 7.125 6.907 -12.448 1.00 0.00 N ATOM 622 CA SER A 45 6.840 6.122 -13.644 1.00 0.00 C ATOM 623 C SER A 45 6.195 4.789 -13.278 1.00 0.00 C ATOM 624 O SER A 45 5.064 4.505 -13.669 1.00 0.00 O ATOM 625 CB SER A 45 8.124 5.880 -14.439 1.00 0.00 C ATOM 626 OG SER A 45 8.437 6.995 -15.255 1.00 0.00 O ATOM 0 H SER A 45 8.061 6.770 -12.067 1.00 0.00 H new ATOM 0 HA SER A 45 6.141 6.686 -14.261 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.948 5.685 -13.753 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.009 4.992 -15.060 1.00 0.00 H new ATOM 0 HG SER A 45 9.263 6.816 -15.751 1.00 0.00 H new ATOM 632 N GLY A 46 6.926 3.973 -12.523 1.00 0.00 N ATOM 633 CA GLY A 46 6.410 2.679 -12.116 1.00 0.00 C ATOM 634 C GLY A 46 6.478 2.473 -10.616 1.00 0.00 C ATOM 635 O GLY A 46 5.774 1.609 -10.097 1.00 0.00 O ATOM 0 H GLY A 46 7.865 4.185 -12.187 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.376 2.584 -12.446 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.977 1.892 -12.614 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 3.026 2.928 5.616 1.00 0.00 ZN