USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, 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 Set 1.1: A 11 LYS NZ :NH3+ -122:sc= -0.957! (180deg=-5.56!) USER MOD Set 1.2: A 23 SER OG : rot 180:sc= -0.235 USER MOD Set 2.1: A 13 HIS : no HD1:sc= -3.82! C(o=-3.8!,f=-3.8!) USER MOD Set 2.2: A 25 ASN : amide:sc=-0.00221 X(o=-3.8,f=-3.8) 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 29:sc= 0.249 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 50:sc= 0.981 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.651 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.401 K(o=-0.4,f=-3.9!) USER MOD Single : A 32 GLN : amide:sc= -0.145 K(o=-0.14,f=-2!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0174 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.167 -6.800 10.240 1.00 0.00 N ATOM 2 CA GLY A 1 20.134 -6.353 8.859 1.00 0.00 C ATOM 3 C GLY A 1 19.203 -7.187 8.002 1.00 0.00 C ATOM 4 O GLY A 1 19.649 -8.060 7.257 1.00 0.00 O ATOM 0 H1 GLY A 1 20.817 -6.198 10.784 1.00 0.00 H new ATOM 0 H2 GLY A 1 19.213 -6.736 10.648 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.495 -7.786 10.278 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.818 -5.310 8.825 1.00 0.00 H new ATOM 0 HA3 GLY A 1 21.141 -6.394 8.443 1.00 0.00 H new ATOM 8 N SER A 2 17.905 -6.919 8.108 1.00 0.00 N ATOM 9 CA SER A 2 16.908 -7.656 7.340 1.00 0.00 C ATOM 10 C SER A 2 17.263 -9.138 7.268 1.00 0.00 C ATOM 11 O SER A 2 17.146 -9.766 6.216 1.00 0.00 O ATOM 12 CB SER A 2 16.793 -7.079 5.927 1.00 0.00 C ATOM 13 OG SER A 2 15.506 -7.316 5.383 1.00 0.00 O ATOM 0 H SER A 2 17.520 -6.198 8.718 1.00 0.00 H new ATOM 0 HA SER A 2 15.948 -7.554 7.846 1.00 0.00 H new ATOM 0 HB2 SER A 2 16.989 -6.007 5.951 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.551 -7.527 5.285 1.00 0.00 H new ATOM 0 HG SER A 2 15.457 -6.937 4.481 1.00 0.00 H new ATOM 19 N SER A 3 17.697 -9.691 8.397 1.00 0.00 N ATOM 20 CA SER A 3 18.073 -11.098 8.463 1.00 0.00 C ATOM 21 C SER A 3 16.926 -11.942 9.010 1.00 0.00 C ATOM 22 O SER A 3 16.408 -11.678 10.094 1.00 0.00 O ATOM 23 CB SER A 3 19.314 -11.275 9.339 1.00 0.00 C ATOM 24 OG SER A 3 20.415 -10.552 8.817 1.00 0.00 O ATOM 0 H SER A 3 17.797 -9.186 9.278 1.00 0.00 H new ATOM 0 HA SER A 3 18.299 -11.436 7.452 1.00 0.00 H new ATOM 0 HB2 SER A 3 19.099 -10.935 10.352 1.00 0.00 H new ATOM 0 HB3 SER A 3 19.568 -12.333 9.405 1.00 0.00 H new ATOM 0 HG SER A 3 20.089 -9.768 8.328 1.00 0.00 H new ATOM 30 N GLY A 4 16.533 -12.960 8.249 1.00 0.00 N ATOM 31 CA GLY A 4 15.449 -13.827 8.673 1.00 0.00 C ATOM 32 C GLY A 4 15.115 -14.884 7.639 1.00 0.00 C ATOM 33 O GLY A 4 14.910 -16.050 7.978 1.00 0.00 O ATOM 0 H GLY A 4 16.946 -13.199 7.347 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.721 -14.313 9.610 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.563 -13.225 8.872 1.00 0.00 H new ATOM 37 N SER A 5 15.059 -14.477 6.375 1.00 0.00 N ATOM 38 CA SER A 5 14.741 -15.397 5.289 1.00 0.00 C ATOM 39 C SER A 5 13.630 -16.359 5.699 1.00 0.00 C ATOM 40 O SER A 5 13.693 -17.554 5.413 1.00 0.00 O ATOM 41 CB SER A 5 15.987 -16.184 4.879 1.00 0.00 C ATOM 42 OG SER A 5 16.844 -15.396 4.070 1.00 0.00 O ATOM 0 H SER A 5 15.230 -13.516 6.078 1.00 0.00 H new ATOM 0 HA SER A 5 14.394 -14.810 4.439 1.00 0.00 H new ATOM 0 HB2 SER A 5 16.523 -16.513 5.769 1.00 0.00 H new ATOM 0 HB3 SER A 5 15.692 -17.081 4.335 1.00 0.00 H new ATOM 0 HG SER A 5 17.634 -15.921 3.822 1.00 0.00 H new ATOM 48 N SER A 6 12.614 -15.827 6.371 1.00 0.00 N ATOM 49 CA SER A 6 11.490 -16.638 6.825 1.00 0.00 C ATOM 50 C SER A 6 10.200 -16.217 6.128 1.00 0.00 C ATOM 51 O SER A 6 10.126 -15.144 5.531 1.00 0.00 O ATOM 52 CB SER A 6 11.327 -16.519 8.341 1.00 0.00 C ATOM 53 OG SER A 6 12.472 -17.009 9.017 1.00 0.00 O ATOM 0 H SER A 6 12.546 -14.838 6.613 1.00 0.00 H new ATOM 0 HA SER A 6 11.697 -17.677 6.570 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.160 -15.476 8.611 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.446 -17.076 8.660 1.00 0.00 H new ATOM 0 HG SER A 6 13.277 -16.601 8.635 1.00 0.00 H new ATOM 59 N GLY A 7 9.184 -17.071 6.210 1.00 0.00 N ATOM 60 CA GLY A 7 7.910 -16.770 5.583 1.00 0.00 C ATOM 61 C GLY A 7 7.127 -15.715 6.339 1.00 0.00 C ATOM 62 O GLY A 7 6.070 -15.999 6.903 1.00 0.00 O ATOM 0 H GLY A 7 9.220 -17.965 6.699 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.083 -16.428 4.562 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.316 -17.682 5.518 1.00 0.00 H new ATOM 66 N THR A 8 7.647 -14.491 6.353 1.00 0.00 N ATOM 67 CA THR A 8 6.991 -13.390 7.047 1.00 0.00 C ATOM 68 C THR A 8 5.527 -13.277 6.639 1.00 0.00 C ATOM 69 O THR A 8 4.643 -13.165 7.488 1.00 0.00 O ATOM 70 CB THR A 8 7.695 -12.049 6.765 1.00 0.00 C ATOM 71 OG1 THR A 8 7.872 -11.876 5.355 1.00 0.00 O ATOM 72 CG2 THR A 8 9.046 -11.991 7.462 1.00 0.00 C ATOM 0 H THR A 8 8.521 -14.238 5.891 1.00 0.00 H new ATOM 0 HA THR A 8 7.053 -13.608 8.113 1.00 0.00 H new ATOM 0 HB THR A 8 7.069 -11.246 7.153 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.319 -11.021 5.184 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.525 -11.035 7.249 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.905 -12.094 8.538 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.678 -12.802 7.099 1.00 0.00 H new ATOM 80 N GLY A 9 5.276 -13.309 5.334 1.00 0.00 N ATOM 81 CA GLY A 9 3.916 -13.209 4.837 1.00 0.00 C ATOM 82 C GLY A 9 3.693 -11.962 4.005 1.00 0.00 C ATOM 83 O GLY A 9 3.942 -10.849 4.465 1.00 0.00 O ATOM 0 H GLY A 9 5.990 -13.402 4.612 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.687 -14.089 4.236 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.224 -13.209 5.679 1.00 0.00 H new ATOM 87 N GLU A 10 3.222 -12.150 2.776 1.00 0.00 N ATOM 88 CA GLU A 10 2.968 -11.030 1.877 1.00 0.00 C ATOM 89 C GLU A 10 1.476 -10.717 1.806 1.00 0.00 C ATOM 90 O GLU A 10 0.638 -11.546 2.163 1.00 0.00 O ATOM 91 CB GLU A 10 3.502 -11.339 0.477 1.00 0.00 C ATOM 92 CG GLU A 10 2.715 -12.416 -0.251 1.00 0.00 C ATOM 93 CD GLU A 10 3.062 -12.495 -1.725 1.00 0.00 C ATOM 94 OE1 GLU A 10 4.264 -12.427 -2.056 1.00 0.00 O ATOM 95 OE2 GLU A 10 2.131 -12.624 -2.548 1.00 0.00 O ATOM 0 H GLU A 10 3.009 -13.066 2.381 1.00 0.00 H new ATOM 0 HA GLU A 10 3.487 -10.156 2.271 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.488 -10.426 -0.118 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.543 -11.652 0.555 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.909 -13.381 0.217 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.649 -12.218 -0.143 1.00 0.00 H new ATOM 102 N LYS A 11 1.151 -9.515 1.343 1.00 0.00 N ATOM 103 CA LYS A 11 -0.239 -9.091 1.223 1.00 0.00 C ATOM 104 C LYS A 11 -0.555 -8.657 -0.204 1.00 0.00 C ATOM 105 O LYS A 11 0.319 -8.220 -0.953 1.00 0.00 O ATOM 106 CB LYS A 11 -0.528 -7.942 2.193 1.00 0.00 C ATOM 107 CG LYS A 11 -0.050 -8.207 3.610 1.00 0.00 C ATOM 108 CD LYS A 11 -1.124 -8.886 4.443 1.00 0.00 C ATOM 109 CE LYS A 11 -1.010 -10.401 4.371 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.841 -10.969 3.273 1.00 0.00 N ATOM 0 H LYS A 11 1.832 -8.817 1.044 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.875 -9.940 1.474 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.051 -7.035 1.821 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.601 -7.753 2.210 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.841 -8.834 3.583 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.236 -7.266 4.080 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.040 -8.563 5.481 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.108 -8.577 4.091 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.033 -10.680 4.219 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.320 -10.834 5.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.518 -11.653 3.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.360 -10.203 2.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.226 -11.449 2.585 1.00 0.00 H new ATOM 124 N PRO A 12 -1.833 -8.778 -0.592 1.00 0.00 N ATOM 125 CA PRO A 12 -2.293 -8.401 -1.932 1.00 0.00 C ATOM 126 C PRO A 12 -2.268 -6.893 -2.151 1.00 0.00 C ATOM 127 O PRO A 12 -2.716 -6.398 -3.185 1.00 0.00 O ATOM 128 CB PRO A 12 -3.732 -8.923 -1.972 1.00 0.00 C ATOM 129 CG PRO A 12 -4.161 -8.962 -0.546 1.00 0.00 C ATOM 130 CD PRO A 12 -2.928 -9.291 0.249 1.00 0.00 C ATOM 0 HA PRO A 12 -1.653 -8.812 -2.713 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.374 -8.268 -2.561 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.782 -9.912 -2.428 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.580 -8.004 -0.238 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.936 -9.713 -0.392 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.941 -8.812 1.228 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.835 -10.363 0.420 1.00 0.00 H new ATOM 138 N HIS A 13 -1.739 -6.166 -1.171 1.00 0.00 N ATOM 139 CA HIS A 13 -1.654 -4.712 -1.258 1.00 0.00 C ATOM 140 C HIS A 13 -0.434 -4.193 -0.503 1.00 0.00 C ATOM 141 O HIS A 13 -0.426 -4.153 0.727 1.00 0.00 O ATOM 142 CB HIS A 13 -2.925 -4.072 -0.699 1.00 0.00 C ATOM 143 CG HIS A 13 -4.166 -4.451 -1.447 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.441 -4.008 -2.723 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.208 -5.239 -1.092 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.599 -4.505 -3.120 1.00 0.00 C ATOM 147 NE2 HIS A 13 -6.084 -5.256 -2.148 1.00 0.00 N ATOM 0 H HIS A 13 -1.363 -6.560 -0.308 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.551 -4.441 -2.309 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.038 -4.361 0.346 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.815 -2.988 -0.720 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.328 -5.758 -0.152 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.069 -4.327 -4.076 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.967 -5.766 -2.177 1.00 0.00 H new ATOM 155 N GLU A 14 0.593 -3.799 -1.248 1.00 0.00 N ATOM 156 CA GLU A 14 1.818 -3.285 -0.647 1.00 0.00 C ATOM 157 C GLU A 14 1.954 -1.784 -0.888 1.00 0.00 C ATOM 158 O GLU A 14 1.505 -1.265 -1.911 1.00 0.00 O ATOM 159 CB GLU A 14 3.037 -4.016 -1.214 1.00 0.00 C ATOM 160 CG GLU A 14 4.198 -4.111 -0.239 1.00 0.00 C ATOM 161 CD GLU A 14 5.196 -5.186 -0.624 1.00 0.00 C ATOM 162 OE1 GLU A 14 6.023 -4.932 -1.525 1.00 0.00 O ATOM 163 OE2 GLU A 14 5.151 -6.280 -0.025 1.00 0.00 O ATOM 0 H GLU A 14 0.602 -3.826 -2.268 1.00 0.00 H new ATOM 0 HA GLU A 14 1.766 -3.460 0.428 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.741 -5.022 -1.512 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.372 -3.502 -2.115 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.707 -3.148 -0.191 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.813 -4.318 0.759 1.00 0.00 H new ATOM 170 N CYS A 15 2.576 -1.092 0.061 1.00 0.00 N ATOM 171 CA CYS A 15 2.771 0.349 -0.046 1.00 0.00 C ATOM 172 C CYS A 15 4.108 0.669 -0.707 1.00 0.00 C ATOM 173 O CYS A 15 5.145 0.712 -0.045 1.00 0.00 O ATOM 174 CB CYS A 15 2.705 0.997 1.338 1.00 0.00 C ATOM 175 SG CYS A 15 2.431 2.798 1.304 1.00 0.00 S ATOM 0 H CYS A 15 2.954 -1.506 0.913 1.00 0.00 H new ATOM 0 HA CYS A 15 1.973 0.754 -0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.903 0.529 1.909 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.635 0.792 1.868 1.00 0.00 H new ATOM 180 N ARG A 16 4.075 0.894 -2.016 1.00 0.00 N ATOM 181 CA ARG A 16 5.284 1.210 -2.768 1.00 0.00 C ATOM 182 C ARG A 16 5.974 2.445 -2.195 1.00 0.00 C ATOM 183 O ARG A 16 7.124 2.733 -2.522 1.00 0.00 O ATOM 184 CB ARG A 16 4.949 1.439 -4.243 1.00 0.00 C ATOM 185 CG ARG A 16 4.501 0.180 -4.967 1.00 0.00 C ATOM 186 CD ARG A 16 5.679 -0.559 -5.582 1.00 0.00 C ATOM 187 NE ARG A 16 5.307 -1.891 -6.049 1.00 0.00 N ATOM 188 CZ ARG A 16 5.965 -2.548 -6.998 1.00 0.00 C ATOM 189 NH1 ARG A 16 7.023 -1.998 -7.577 1.00 0.00 N ATOM 190 NH2 ARG A 16 5.564 -3.757 -7.370 1.00 0.00 N ATOM 0 H ARG A 16 3.224 0.863 -2.578 1.00 0.00 H new ATOM 0 HA ARG A 16 5.964 0.363 -2.684 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.162 2.190 -4.316 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.826 1.846 -4.747 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.982 -0.477 -4.269 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.787 0.443 -5.748 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.074 0.020 -6.416 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.478 -0.643 -4.846 1.00 0.00 H new ATOM 0 HE ARG A 16 4.497 -2.342 -5.623 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.334 -1.068 -7.294 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.527 -2.504 -8.305 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.750 -4.183 -6.927 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.070 -4.260 -8.099 1.00 0.00 H new ATOM 204 N GLU A 17 5.261 3.171 -1.339 1.00 0.00 N ATOM 205 CA GLU A 17 5.804 4.375 -0.722 1.00 0.00 C ATOM 206 C GLU A 17 6.872 4.024 0.310 1.00 0.00 C ATOM 207 O GLU A 17 8.001 4.512 0.243 1.00 0.00 O ATOM 208 CB GLU A 17 4.687 5.185 -0.060 1.00 0.00 C ATOM 209 CG GLU A 17 3.605 5.633 -1.028 1.00 0.00 C ATOM 210 CD GLU A 17 3.942 6.943 -1.714 1.00 0.00 C ATOM 211 OE1 GLU A 17 4.127 7.954 -1.005 1.00 0.00 O ATOM 212 OE2 GLU A 17 4.022 6.956 -2.960 1.00 0.00 O ATOM 0 H GLU A 17 4.307 2.946 -1.058 1.00 0.00 H new ATOM 0 HA GLU A 17 6.264 4.977 -1.506 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.232 4.585 0.728 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.121 6.063 0.419 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.455 4.860 -1.782 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.663 5.741 -0.490 1.00 0.00 H new ATOM 219 N CYS A 18 6.508 3.173 1.263 1.00 0.00 N ATOM 220 CA CYS A 18 7.433 2.756 2.310 1.00 0.00 C ATOM 221 C CYS A 18 7.734 1.264 2.207 1.00 0.00 C ATOM 222 O CYS A 18 8.875 0.837 2.375 1.00 0.00 O ATOM 223 CB CYS A 18 6.853 3.076 3.690 1.00 0.00 C ATOM 224 SG CYS A 18 5.248 2.281 4.024 1.00 0.00 S ATOM 0 H CYS A 18 5.579 2.758 1.332 1.00 0.00 H new ATOM 0 HA CYS A 18 8.364 3.307 2.178 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.566 2.765 4.453 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.738 4.156 3.782 1.00 0.00 H new ATOM 229 N GLY A 19 6.700 0.475 1.929 1.00 0.00 N ATOM 230 CA GLY A 19 6.874 -0.961 1.807 1.00 0.00 C ATOM 231 C GLY A 19 5.915 -1.738 2.687 1.00 0.00 C ATOM 232 O GLY A 19 6.033 -2.956 2.824 1.00 0.00 O ATOM 0 H GLY A 19 5.745 0.805 1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.728 -1.255 0.768 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.898 -1.223 2.071 1.00 0.00 H new ATOM 236 N LYS A 20 4.962 -1.033 3.287 1.00 0.00 N ATOM 237 CA LYS A 20 3.977 -1.662 4.159 1.00 0.00 C ATOM 238 C LYS A 20 3.127 -2.665 3.385 1.00 0.00 C ATOM 239 O LYS A 20 3.218 -2.755 2.161 1.00 0.00 O ATOM 240 CB LYS A 20 3.079 -0.601 4.798 1.00 0.00 C ATOM 241 CG LYS A 20 3.603 -0.078 6.124 1.00 0.00 C ATOM 242 CD LYS A 20 2.473 0.395 7.023 1.00 0.00 C ATOM 243 CE LYS A 20 2.900 0.432 8.482 1.00 0.00 C ATOM 244 NZ LYS A 20 1.731 0.392 9.404 1.00 0.00 N ATOM 0 H LYS A 20 4.851 -0.024 3.185 1.00 0.00 H new ATOM 0 HA LYS A 20 4.512 -2.196 4.944 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.969 0.234 4.106 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.085 -1.022 4.950 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.166 -0.863 6.629 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.295 0.745 5.944 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.151 1.389 6.712 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.615 -0.268 6.911 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.555 -0.414 8.690 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.478 1.337 8.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.064 0.419 10.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.118 1.213 9.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.193 -0.484 9.245 1.00 0.00 H new ATOM 258 N SER A 21 2.301 -3.415 4.107 1.00 0.00 N ATOM 259 CA SER A 21 1.436 -4.412 3.488 1.00 0.00 C ATOM 260 C SER A 21 0.096 -4.496 4.214 1.00 0.00 C ATOM 261 O SER A 21 0.045 -4.532 5.444 1.00 0.00 O ATOM 262 CB SER A 21 2.117 -5.782 3.492 1.00 0.00 C ATOM 263 OG SER A 21 2.151 -6.331 4.798 1.00 0.00 O ATOM 0 H SER A 21 2.213 -3.351 5.121 1.00 0.00 H new ATOM 0 HA SER A 21 1.253 -4.108 2.458 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.584 -6.458 2.824 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.132 -5.688 3.107 1.00 0.00 H new ATOM 0 HG SER A 21 2.589 -7.207 4.773 1.00 0.00 H new ATOM 269 N PHE A 22 -0.986 -4.526 3.444 1.00 0.00 N ATOM 270 CA PHE A 22 -2.327 -4.604 4.013 1.00 0.00 C ATOM 271 C PHE A 22 -3.151 -5.682 3.316 1.00 0.00 C ATOM 272 O PHE A 22 -3.334 -5.649 2.099 1.00 0.00 O ATOM 273 CB PHE A 22 -3.033 -3.251 3.896 1.00 0.00 C ATOM 274 CG PHE A 22 -2.209 -2.100 4.398 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.166 -1.595 3.639 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.478 -1.523 5.628 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.406 -0.536 4.098 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.722 -0.463 6.093 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.685 0.032 5.326 1.00 0.00 C ATOM 0 H PHE A 22 -0.961 -4.498 2.425 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.233 -4.867 5.067 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.292 -3.074 2.852 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.968 -3.289 4.454 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.944 -2.034 2.677 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.288 -1.906 6.231 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.405 -0.153 3.497 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.942 -0.023 7.054 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.094 0.861 5.686 1.00 0.00 H new ATOM 289 N SER A 23 -3.645 -6.638 4.096 1.00 0.00 N ATOM 290 CA SER A 23 -4.446 -7.729 3.554 1.00 0.00 C ATOM 291 C SER A 23 -5.608 -7.191 2.726 1.00 0.00 C ATOM 292 O SER A 23 -6.134 -7.880 1.851 1.00 0.00 O ATOM 293 CB SER A 23 -4.978 -8.611 4.686 1.00 0.00 C ATOM 294 OG SER A 23 -4.065 -9.650 4.995 1.00 0.00 O ATOM 0 H SER A 23 -3.505 -6.679 5.105 1.00 0.00 H new ATOM 0 HA SER A 23 -3.807 -8.328 2.905 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.155 -8.002 5.573 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.938 -9.040 4.397 1.00 0.00 H new ATOM 0 HG SER A 23 -4.427 -10.198 5.722 1.00 0.00 H new ATOM 300 N PHE A 24 -6.004 -5.954 3.007 1.00 0.00 N ATOM 301 CA PHE A 24 -7.105 -5.321 2.289 1.00 0.00 C ATOM 302 C PHE A 24 -6.651 -4.020 1.635 1.00 0.00 C ATOM 303 O PHE A 24 -5.741 -3.352 2.123 1.00 0.00 O ATOM 304 CB PHE A 24 -8.272 -5.047 3.240 1.00 0.00 C ATOM 305 CG PHE A 24 -9.121 -6.256 3.512 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.764 -7.162 4.497 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.275 -6.486 2.781 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.543 -8.276 4.748 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.059 -7.598 3.028 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.693 -8.493 4.014 1.00 0.00 C ATOM 0 H PHE A 24 -5.579 -5.370 3.727 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.436 -6.004 1.507 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -7.880 -4.669 4.184 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -8.898 -4.261 2.817 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.867 -6.996 5.075 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.566 -5.789 2.009 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -9.253 -8.976 5.517 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -11.956 -7.766 2.451 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.305 -9.361 4.211 1.00 0.00 H new ATOM 320 N ASN A 25 -7.293 -3.667 0.526 1.00 0.00 N ATOM 321 CA ASN A 25 -6.955 -2.446 -0.197 1.00 0.00 C ATOM 322 C ASN A 25 -7.350 -1.211 0.606 1.00 0.00 C ATOM 323 O ASN A 25 -6.503 -0.392 0.962 1.00 0.00 O ATOM 324 CB ASN A 25 -7.650 -2.427 -1.560 1.00 0.00 C ATOM 325 CG ASN A 25 -7.304 -1.191 -2.368 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.180 -0.403 -2.724 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.021 -1.017 -2.662 1.00 0.00 N ATOM 0 H ASN A 25 -8.050 -4.209 0.109 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.876 -2.429 -0.347 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.366 -3.317 -2.122 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.729 -2.473 -1.415 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.728 -0.204 -3.204 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.329 -1.696 -2.346 1.00 0.00 H new ATOM 334 N SER A 26 -8.643 -1.084 0.889 1.00 0.00 N ATOM 335 CA SER A 26 -9.151 0.052 1.647 1.00 0.00 C ATOM 336 C SER A 26 -8.151 0.484 2.716 1.00 0.00 C ATOM 337 O SER A 26 -8.030 1.669 3.024 1.00 0.00 O ATOM 338 CB SER A 26 -10.490 -0.301 2.298 1.00 0.00 C ATOM 339 OG SER A 26 -10.374 -1.458 3.108 1.00 0.00 O ATOM 0 H SER A 26 -9.357 -1.754 0.604 1.00 0.00 H new ATOM 0 HA SER A 26 -9.298 0.882 0.956 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.836 0.537 2.903 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.241 -0.468 1.526 1.00 0.00 H new ATOM 0 HG SER A 26 -11.242 -1.662 3.514 1.00 0.00 H new ATOM 345 N GLN A 27 -7.438 -0.488 3.277 1.00 0.00 N ATOM 346 CA GLN A 27 -6.449 -0.209 4.311 1.00 0.00 C ATOM 347 C GLN A 27 -5.251 0.537 3.732 1.00 0.00 C ATOM 348 O GLN A 27 -4.979 1.679 4.104 1.00 0.00 O ATOM 349 CB GLN A 27 -5.986 -1.511 4.968 1.00 0.00 C ATOM 350 CG GLN A 27 -7.103 -2.271 5.665 1.00 0.00 C ATOM 351 CD GLN A 27 -6.584 -3.387 6.550 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.879 -4.561 6.325 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.808 -3.026 7.565 1.00 0.00 N ATOM 0 H GLN A 27 -7.527 -1.474 3.033 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.917 0.424 5.065 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.540 -2.153 4.208 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.204 -1.284 5.693 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.689 -1.577 6.268 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.776 -2.689 4.916 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.589 -2.041 7.714 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.431 -3.734 8.195 1.00 0.00 H new ATOM 362 N LEU A 28 -4.539 -0.116 2.821 1.00 0.00 N ATOM 363 CA LEU A 28 -3.369 0.484 2.190 1.00 0.00 C ATOM 364 C LEU A 28 -3.670 1.905 1.724 1.00 0.00 C ATOM 365 O LEU A 28 -2.783 2.759 1.689 1.00 0.00 O ATOM 366 CB LEU A 28 -2.911 -0.366 1.004 1.00 0.00 C ATOM 367 CG LEU A 28 -1.809 0.236 0.132 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.585 0.567 0.971 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.442 -0.717 -0.997 1.00 0.00 C ATOM 0 H LEU A 28 -4.751 -1.061 2.503 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.570 0.525 2.930 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.562 -1.326 1.384 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.776 -0.569 0.373 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.184 1.161 -0.307 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.189 0.994 0.333 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.857 1.287 1.743 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.208 -0.342 1.439 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.656 -0.272 -1.608 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.087 -1.658 -0.578 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.320 -0.904 -1.615 1.00 0.00 H new ATOM 381 N ILE A 29 -4.927 2.152 1.371 1.00 0.00 N ATOM 382 CA ILE A 29 -5.346 3.470 0.911 1.00 0.00 C ATOM 383 C ILE A 29 -5.362 4.474 2.059 1.00 0.00 C ATOM 384 O ILE A 29 -4.938 5.619 1.904 1.00 0.00 O ATOM 385 CB ILE A 29 -6.743 3.424 0.266 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.835 2.258 -0.721 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.049 4.741 -0.433 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.392 2.616 -2.122 1.00 0.00 C ATOM 0 H ILE A 29 -5.673 1.457 1.395 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.620 3.788 0.163 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.484 3.271 1.051 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.223 1.433 -0.355 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.864 1.901 -0.754 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.040 4.692 -0.884 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.020 5.554 0.293 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.306 4.922 -1.210 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.484 1.742 -2.767 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.019 3.420 -2.508 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.353 2.945 -2.102 1.00 0.00 H new ATOM 400 N VAL A 30 -5.852 4.035 3.215 1.00 0.00 N ATOM 401 CA VAL A 30 -5.921 4.893 4.391 1.00 0.00 C ATOM 402 C VAL A 30 -4.528 5.193 4.935 1.00 0.00 C ATOM 403 O VAL A 30 -4.310 6.217 5.582 1.00 0.00 O ATOM 404 CB VAL A 30 -6.768 4.251 5.506 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.728 5.103 6.765 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.200 4.046 5.035 1.00 0.00 C ATOM 0 H VAL A 30 -6.207 3.090 3.361 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.394 5.823 4.076 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.345 3.275 5.744 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.332 4.633 7.541 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.698 5.193 7.111 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.125 6.094 6.546 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.785 3.592 5.835 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.637 5.008 4.768 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.206 3.391 4.164 1.00 0.00 H new ATOM 416 N HIS A 31 -3.588 4.292 4.667 1.00 0.00 N ATOM 417 CA HIS A 31 -2.214 4.461 5.128 1.00 0.00 C ATOM 418 C HIS A 31 -1.439 5.390 4.199 1.00 0.00 C ATOM 419 O HIS A 31 -0.772 6.319 4.653 1.00 0.00 O ATOM 420 CB HIS A 31 -1.513 3.105 5.213 1.00 0.00 C ATOM 421 CG HIS A 31 -0.019 3.199 5.162 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.746 3.615 6.232 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.852 2.928 4.162 1.00 0.00 C ATOM 424 CE1 HIS A 31 2.022 3.596 5.891 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.114 3.182 4.640 1.00 0.00 N ATOM 0 H HIS A 31 -3.752 3.438 4.134 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.242 4.911 6.121 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.806 2.611 6.139 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.857 2.475 4.393 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.383 3.894 7.144 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.601 2.577 3.172 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.850 3.872 6.527 1.00 0.00 H new ATOM 433 N GLN A 32 -1.533 5.133 2.899 1.00 0.00 N ATOM 434 CA GLN A 32 -0.839 5.946 1.907 1.00 0.00 C ATOM 435 C GLN A 32 -1.127 7.428 2.121 1.00 0.00 C ATOM 436 O GLN A 32 -0.328 8.286 1.747 1.00 0.00 O ATOM 437 CB GLN A 32 -1.256 5.532 0.495 1.00 0.00 C ATOM 438 CG GLN A 32 -0.572 4.266 0.006 1.00 0.00 C ATOM 439 CD GLN A 32 -0.420 4.230 -1.502 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.377 5.272 -2.158 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.337 3.029 -2.061 1.00 0.00 N ATOM 0 H GLN A 32 -2.083 4.368 2.508 1.00 0.00 H new ATOM 0 HA GLN A 32 0.232 5.782 2.024 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.336 5.384 0.473 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.032 6.346 -0.195 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.412 4.187 0.468 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.147 3.399 0.330 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.377 2.192 -1.480 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.233 2.943 -3.072 1.00 0.00 H new ATOM 450 N ARG A 33 -2.275 7.722 2.725 1.00 0.00 N ATOM 451 CA ARG A 33 -2.669 9.101 2.987 1.00 0.00 C ATOM 452 C ARG A 33 -1.655 9.794 3.893 1.00 0.00 C ATOM 453 O ARG A 33 -1.716 11.007 4.096 1.00 0.00 O ATOM 454 CB ARG A 33 -4.056 9.144 3.630 1.00 0.00 C ATOM 455 CG ARG A 33 -5.052 8.188 2.994 1.00 0.00 C ATOM 456 CD ARG A 33 -6.485 8.642 3.224 1.00 0.00 C ATOM 457 NE ARG A 33 -7.370 8.235 2.136 1.00 0.00 N ATOM 458 CZ ARG A 33 -8.694 8.327 2.192 1.00 0.00 C ATOM 459 NH1 ARG A 33 -9.283 8.811 3.277 1.00 0.00 N ATOM 460 NH2 ARG A 33 -9.431 7.936 1.161 1.00 0.00 N ATOM 0 H ARG A 33 -2.948 7.024 3.042 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.701 9.630 2.035 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.963 8.907 4.690 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.447 10.159 3.564 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.859 8.118 1.924 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.915 7.189 3.408 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.850 8.226 4.163 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.510 9.727 3.325 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.948 7.859 1.287 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.719 9.114 4.071 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.300 8.881 3.317 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.981 7.564 0.324 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.448 8.007 1.205 1.00 0.00 H new ATOM 474 N ILE A 34 -0.724 9.015 4.434 1.00 0.00 N ATOM 475 CA ILE A 34 0.303 9.554 5.317 1.00 0.00 C ATOM 476 C ILE A 34 1.488 10.089 4.520 1.00 0.00 C ATOM 477 O ILE A 34 2.186 11.002 4.963 1.00 0.00 O ATOM 478 CB ILE A 34 0.806 8.489 6.311 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.794 7.545 5.623 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.365 7.710 6.889 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.390 6.512 6.553 1.00 0.00 C ATOM 0 H ILE A 34 -0.660 8.009 4.276 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.156 10.371 5.873 1.00 0.00 H new ATOM 0 HB ILE A 34 1.322 8.991 7.129 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.287 7.035 4.804 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.599 8.133 5.182 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.006 6.962 7.589 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.035 8.394 7.410 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.907 7.215 6.083 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.081 5.878 5.997 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.926 7.014 7.359 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.593 5.899 6.974 1.00 0.00 H new ATOM 493 N HIS A 35 1.708 9.517 3.341 1.00 0.00 N ATOM 494 CA HIS A 35 2.807 9.939 2.480 1.00 0.00 C ATOM 495 C HIS A 35 2.442 11.206 1.714 1.00 0.00 C ATOM 496 O HIS A 35 3.083 12.246 1.870 1.00 0.00 O ATOM 497 CB HIS A 35 3.172 8.823 1.499 1.00 0.00 C ATOM 498 CG HIS A 35 3.744 7.608 2.161 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.960 7.607 2.811 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.259 6.349 2.272 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.199 6.400 3.291 1.00 0.00 C ATOM 502 NE2 HIS A 35 4.182 5.618 2.978 1.00 0.00 N ATOM 0 H HIS A 35 1.140 8.760 2.960 1.00 0.00 H new ATOM 0 HA HIS A 35 3.669 10.154 3.112 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.282 8.537 0.939 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.893 9.207 0.777 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.578 8.413 2.906 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.321 5.987 1.878 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.077 6.103 3.845 1.00 0.00 H new ATOM 510 N THR A 36 1.407 11.113 0.884 1.00 0.00 N ATOM 511 CA THR A 36 0.958 12.251 0.092 1.00 0.00 C ATOM 512 C THR A 36 0.341 13.328 0.978 1.00 0.00 C ATOM 513 O THR A 36 0.405 14.516 0.663 1.00 0.00 O ATOM 514 CB THR A 36 -0.072 11.825 -0.970 1.00 0.00 C ATOM 515 OG1 THR A 36 -0.574 12.977 -1.657 1.00 0.00 O ATOM 516 CG2 THR A 36 -1.227 11.067 -0.331 1.00 0.00 C ATOM 0 H THR A 36 0.864 10.261 0.743 1.00 0.00 H new ATOM 0 HA THR A 36 1.838 12.655 -0.408 1.00 0.00 H new ATOM 0 HB THR A 36 0.425 11.166 -1.682 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.227 12.697 -2.332 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.942 10.776 -1.101 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.846 10.175 0.166 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.721 11.706 0.400 1.00 0.00 H new ATOM 524 N GLY A 37 -0.255 12.905 2.089 1.00 0.00 N ATOM 525 CA GLY A 37 -0.874 13.846 3.003 1.00 0.00 C ATOM 526 C GLY A 37 0.133 14.785 3.639 1.00 0.00 C ATOM 527 O GLY A 37 0.114 15.989 3.385 1.00 0.00 O ATOM 0 H GLY A 37 -0.320 11.927 2.372 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.622 14.430 2.467 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.398 13.297 3.785 1.00 0.00 H new ATOM 531 N GLU A 38 1.014 14.233 4.467 1.00 0.00 N ATOM 532 CA GLU A 38 2.031 15.030 5.142 1.00 0.00 C ATOM 533 C GLU A 38 3.429 14.505 4.831 1.00 0.00 C ATOM 534 O GLU A 38 3.750 13.354 5.121 1.00 0.00 O ATOM 535 CB GLU A 38 1.796 15.023 6.654 1.00 0.00 C ATOM 536 CG GLU A 38 2.524 16.136 7.389 1.00 0.00 C ATOM 537 CD GLU A 38 2.121 17.515 6.905 1.00 0.00 C ATOM 538 OE1 GLU A 38 1.067 18.016 7.349 1.00 0.00 O ATOM 539 OE2 GLU A 38 2.861 18.095 6.082 1.00 0.00 O ATOM 0 H GLU A 38 1.044 13.237 4.686 1.00 0.00 H new ATOM 0 HA GLU A 38 1.956 16.054 4.775 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.727 15.110 6.847 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.116 14.063 7.058 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.320 16.056 8.457 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.599 16.009 7.260 1.00 0.00 H new ATOM 546 N ASN A 39 4.257 15.359 4.238 1.00 0.00 N ATOM 547 CA ASN A 39 5.621 14.982 3.885 1.00 0.00 C ATOM 548 C ASN A 39 6.365 14.435 5.100 1.00 0.00 C ATOM 549 O ASN A 39 6.236 14.938 6.216 1.00 0.00 O ATOM 550 CB ASN A 39 6.373 16.184 3.312 1.00 0.00 C ATOM 551 CG ASN A 39 5.830 16.617 1.964 1.00 0.00 C ATOM 552 OD1 ASN A 39 5.030 15.911 1.349 1.00 0.00 O ATOM 553 ND2 ASN A 39 6.262 17.783 1.498 1.00 0.00 N ATOM 0 H ASN A 39 4.007 16.317 3.992 1.00 0.00 H new ATOM 0 HA ASN A 39 5.571 14.199 3.128 1.00 0.00 H new ATOM 0 HB2 ASN A 39 6.307 17.017 4.012 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.429 15.934 3.212 1.00 0.00 H new ATOM 0 HD21 ASN A 39 5.931 18.126 0.597 1.00 0.00 H new ATOM 0 HD22 ASN A 39 6.925 18.335 2.042 1.00 0.00 H new ATOM 560 N PRO A 40 7.163 13.379 4.879 1.00 0.00 N ATOM 561 CA PRO A 40 7.944 12.741 5.943 1.00 0.00 C ATOM 562 C PRO A 40 9.085 13.626 6.434 1.00 0.00 C ATOM 563 O PRO A 40 9.754 14.290 5.642 1.00 0.00 O ATOM 564 CB PRO A 40 8.496 11.481 5.271 1.00 0.00 C ATOM 565 CG PRO A 40 8.530 11.811 3.818 1.00 0.00 C ATOM 566 CD PRO A 40 7.364 12.728 3.574 1.00 0.00 C ATOM 0 HA PRO A 40 7.340 12.539 6.827 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.490 11.236 5.645 1.00 0.00 H new ATOM 0 HB3 PRO A 40 7.860 10.617 5.466 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.469 12.294 3.550 1.00 0.00 H new ATOM 0 HG3 PRO A 40 8.451 10.909 3.211 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.581 13.455 2.792 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.478 12.176 3.259 1.00 0.00 H new ATOM 574 N SER A 41 9.303 13.629 7.745 1.00 0.00 N ATOM 575 CA SER A 41 10.362 14.435 8.342 1.00 0.00 C ATOM 576 C SER A 41 11.636 14.363 7.506 1.00 0.00 C ATOM 577 O SER A 41 12.100 15.371 6.974 1.00 0.00 O ATOM 578 CB SER A 41 10.648 13.963 9.769 1.00 0.00 C ATOM 579 OG SER A 41 9.615 14.360 10.654 1.00 0.00 O ATOM 0 H SER A 41 8.761 13.083 8.414 1.00 0.00 H new ATOM 0 HA SER A 41 10.024 15.471 8.370 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.746 12.878 9.784 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.599 14.374 10.108 1.00 0.00 H new ATOM 0 HG SER A 41 9.820 14.045 11.559 1.00 0.00 H new ATOM 585 N GLY A 42 12.197 13.163 7.394 1.00 0.00 N ATOM 586 CA GLY A 42 13.412 12.981 6.622 1.00 0.00 C ATOM 587 C GLY A 42 13.336 13.637 5.258 1.00 0.00 C ATOM 588 O GLY A 42 13.586 14.833 5.106 1.00 0.00 O ATOM 0 H GLY A 42 11.832 12.313 7.824 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.255 13.395 7.175 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.604 11.915 6.499 1.00 0.00 H new ATOM 592 N PRO A 43 12.986 12.844 4.234 1.00 0.00 N ATOM 593 CA PRO A 43 12.871 13.334 2.857 1.00 0.00 C ATOM 594 C PRO A 43 11.679 14.267 2.671 1.00 0.00 C ATOM 595 O PRO A 43 10.663 14.134 3.353 1.00 0.00 O ATOM 596 CB PRO A 43 12.681 12.054 2.040 1.00 0.00 C ATOM 597 CG PRO A 43 12.088 11.078 2.997 1.00 0.00 C ATOM 598 CD PRO A 43 12.674 11.409 4.342 1.00 0.00 C ATOM 0 HA PRO A 43 13.740 13.921 2.559 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.023 12.222 1.188 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.630 11.693 1.643 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.001 11.159 3.014 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.327 10.054 2.709 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.967 11.211 5.148 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.566 10.818 4.548 1.00 0.00 H new ATOM 606 N SER A 44 11.810 15.209 1.743 1.00 0.00 N ATOM 607 CA SER A 44 10.744 16.166 1.470 1.00 0.00 C ATOM 608 C SER A 44 9.713 15.573 0.514 1.00 0.00 C ATOM 609 O SER A 44 8.539 15.436 0.857 1.00 0.00 O ATOM 610 CB SER A 44 11.324 17.453 0.879 1.00 0.00 C ATOM 611 OG SER A 44 12.156 17.173 -0.234 1.00 0.00 O ATOM 0 H SER A 44 12.643 15.330 1.168 1.00 0.00 H new ATOM 0 HA SER A 44 10.248 16.399 2.412 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.513 18.114 0.574 1.00 0.00 H new ATOM 0 HB3 SER A 44 11.897 17.981 1.641 1.00 0.00 H new ATOM 0 HG SER A 44 12.513 18.011 -0.595 1.00 0.00 H new ATOM 617 N SER A 45 10.162 15.224 -0.687 1.00 0.00 N ATOM 618 CA SER A 45 9.280 14.649 -1.696 1.00 0.00 C ATOM 619 C SER A 45 8.180 15.634 -2.080 1.00 0.00 C ATOM 620 O SER A 45 7.020 15.256 -2.238 1.00 0.00 O ATOM 621 CB SER A 45 8.659 13.350 -1.180 1.00 0.00 C ATOM 622 OG SER A 45 9.657 12.385 -0.896 1.00 0.00 O ATOM 0 H SER A 45 11.132 15.329 -0.985 1.00 0.00 H new ATOM 0 HA SER A 45 9.875 14.432 -2.583 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.079 13.553 -0.280 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.967 12.954 -1.923 1.00 0.00 H new ATOM 0 HG SER A 45 9.234 11.565 -0.566 1.00 0.00 H new ATOM 628 N GLY A 46 8.554 16.902 -2.228 1.00 0.00 N ATOM 629 CA GLY A 46 7.589 17.922 -2.592 1.00 0.00 C ATOM 630 C GLY A 46 7.890 18.552 -3.938 1.00 0.00 C ATOM 631 O GLY A 46 7.259 18.182 -4.926 1.00 0.00 O ATOM 0 H GLY A 46 9.508 17.240 -2.102 1.00 0.00 H new ATOM 0 HA2 GLY A 46 6.592 17.483 -2.615 1.00 0.00 H new ATOM 0 HA3 GLY A 46 7.578 18.697 -1.826 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 201 3.556 3.634 3.228 1.00 0.00 ZN