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 13 HIS : no HD1:sc= -3.95 K(o=-9.7,f=-4.9) USER MOD Set 1.2: A 25 ASN : amide:sc= -5.7! K(o=-9.7!,f=-4.9) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.123 USER MOD Single : A 3 SER OG : rot -80:sc= 0.238 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 15:sc= 0.823 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -119:sc= 1.25 (180deg=-0.343) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 160:sc= -0.335 USER MOD Single : A 23 SER OG : rot 180:sc= -0.813 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.103 K(o=-0.1,f=-2.7!) USER MOD Single : A 32 GLN : amide:sc= -0.174 K(o=-0.17,f=-2.1!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.0987 K(o=-0.099,f=-2.5!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -49:sc= 0.633 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.409 -13.525 0.534 1.00 0.00 N ATOM 2 CA GLY A 1 25.609 -13.038 1.642 1.00 0.00 C ATOM 3 C GLY A 1 24.374 -13.884 1.882 1.00 0.00 C ATOM 4 O GLY A 1 24.204 -14.456 2.958 1.00 0.00 O ATOM 0 H1 GLY A 1 27.241 -12.913 0.411 1.00 0.00 H new ATOM 0 H2 GLY A 1 26.721 -14.497 0.732 1.00 0.00 H new ATOM 0 H3 GLY A 1 25.840 -13.514 -0.336 1.00 0.00 H new ATOM 0 HA2 GLY A 1 26.217 -13.024 2.546 1.00 0.00 H new ATOM 0 HA3 GLY A 1 25.308 -12.009 1.444 1.00 0.00 H new ATOM 8 N SER A 2 23.508 -13.963 0.876 1.00 0.00 N ATOM 9 CA SER A 2 22.280 -14.741 0.984 1.00 0.00 C ATOM 10 C SER A 2 21.672 -14.606 2.377 1.00 0.00 C ATOM 11 O SER A 2 21.206 -15.585 2.960 1.00 0.00 O ATOM 12 CB SER A 2 22.555 -16.214 0.676 1.00 0.00 C ATOM 13 OG SER A 2 23.545 -16.740 1.543 1.00 0.00 O ATOM 0 H SER A 2 23.635 -13.498 -0.023 1.00 0.00 H new ATOM 0 HA SER A 2 21.568 -14.352 0.256 1.00 0.00 H new ATOM 0 HB2 SER A 2 21.634 -16.788 0.779 1.00 0.00 H new ATOM 0 HB3 SER A 2 22.881 -16.318 -0.359 1.00 0.00 H new ATOM 0 HG SER A 2 23.702 -17.683 1.327 1.00 0.00 H new ATOM 19 N SER A 3 21.681 -13.386 2.904 1.00 0.00 N ATOM 20 CA SER A 3 21.135 -13.122 4.230 1.00 0.00 C ATOM 21 C SER A 3 20.905 -11.628 4.435 1.00 0.00 C ATOM 22 O SER A 3 21.502 -10.797 3.753 1.00 0.00 O ATOM 23 CB SER A 3 22.078 -13.657 5.309 1.00 0.00 C ATOM 24 OG SER A 3 23.275 -12.901 5.361 1.00 0.00 O ATOM 0 H SER A 3 22.060 -12.565 2.433 1.00 0.00 H new ATOM 0 HA SER A 3 20.176 -13.634 4.309 1.00 0.00 H new ATOM 0 HB2 SER A 3 21.581 -13.625 6.279 1.00 0.00 H new ATOM 0 HB3 SER A 3 22.313 -14.702 5.106 1.00 0.00 H new ATOM 0 HG SER A 3 23.879 -13.194 4.647 1.00 0.00 H new ATOM 30 N GLY A 4 20.033 -11.294 5.382 1.00 0.00 N ATOM 31 CA GLY A 4 19.739 -9.901 5.662 1.00 0.00 C ATOM 32 C GLY A 4 18.252 -9.605 5.634 1.00 0.00 C ATOM 33 O GLY A 4 17.739 -8.885 6.490 1.00 0.00 O ATOM 0 H GLY A 4 19.525 -11.964 5.960 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.140 -9.638 6.641 1.00 0.00 H new ATOM 0 HA3 GLY A 4 20.245 -9.272 4.930 1.00 0.00 H new ATOM 37 N SER A 5 17.558 -10.162 4.646 1.00 0.00 N ATOM 38 CA SER A 5 16.122 -9.950 4.507 1.00 0.00 C ATOM 39 C SER A 5 15.364 -11.268 4.628 1.00 0.00 C ATOM 40 O SER A 5 15.888 -12.331 4.296 1.00 0.00 O ATOM 41 CB SER A 5 15.811 -9.291 3.161 1.00 0.00 C ATOM 42 OG SER A 5 16.138 -10.152 2.084 1.00 0.00 O ATOM 0 H SER A 5 17.967 -10.763 3.931 1.00 0.00 H new ATOM 0 HA SER A 5 15.797 -9.289 5.311 1.00 0.00 H new ATOM 0 HB2 SER A 5 14.753 -9.032 3.115 1.00 0.00 H new ATOM 0 HB3 SER A 5 16.371 -8.361 3.070 1.00 0.00 H new ATOM 0 HG SER A 5 15.928 -9.709 1.236 1.00 0.00 H new ATOM 48 N SER A 6 14.127 -11.190 5.107 1.00 0.00 N ATOM 49 CA SER A 6 13.296 -12.377 5.277 1.00 0.00 C ATOM 50 C SER A 6 11.819 -12.002 5.336 1.00 0.00 C ATOM 51 O SER A 6 11.376 -11.319 6.259 1.00 0.00 O ATOM 52 CB SER A 6 13.695 -13.127 6.549 1.00 0.00 C ATOM 53 OG SER A 6 14.932 -13.797 6.379 1.00 0.00 O ATOM 0 H SER A 6 13.678 -10.317 5.384 1.00 0.00 H new ATOM 0 HA SER A 6 13.454 -13.027 4.416 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.769 -12.426 7.380 1.00 0.00 H new ATOM 0 HB3 SER A 6 12.920 -13.848 6.808 1.00 0.00 H new ATOM 0 HG SER A 6 15.385 -13.451 5.582 1.00 0.00 H new ATOM 59 N GLY A 7 11.059 -12.454 4.343 1.00 0.00 N ATOM 60 CA GLY A 7 9.639 -12.156 4.300 1.00 0.00 C ATOM 61 C GLY A 7 9.362 -10.698 3.991 1.00 0.00 C ATOM 62 O GLY A 7 9.866 -9.804 4.672 1.00 0.00 O ATOM 0 H GLY A 7 11.401 -13.021 3.567 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.162 -12.781 3.545 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.188 -12.413 5.258 1.00 0.00 H new ATOM 66 N THR A 8 8.558 -10.455 2.960 1.00 0.00 N ATOM 67 CA THR A 8 8.216 -9.096 2.561 1.00 0.00 C ATOM 68 C THR A 8 7.004 -9.082 1.637 1.00 0.00 C ATOM 69 O THR A 8 6.868 -9.937 0.763 1.00 0.00 O ATOM 70 CB THR A 8 9.396 -8.405 1.852 1.00 0.00 C ATOM 71 OG1 THR A 8 9.204 -6.986 1.849 1.00 0.00 O ATOM 72 CG2 THR A 8 9.536 -8.906 0.422 1.00 0.00 C ATOM 0 H THR A 8 8.132 -11.183 2.386 1.00 0.00 H new ATOM 0 HA THR A 8 7.979 -8.549 3.474 1.00 0.00 H new ATOM 0 HB THR A 8 10.309 -8.646 2.396 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.960 -6.555 1.398 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.376 -8.404 -0.059 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.712 -9.982 0.429 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.621 -8.692 -0.130 1.00 0.00 H new ATOM 80 N GLY A 9 6.125 -8.105 1.836 1.00 0.00 N ATOM 81 CA GLY A 9 4.935 -7.999 1.011 1.00 0.00 C ATOM 82 C GLY A 9 4.062 -9.236 1.091 1.00 0.00 C ATOM 83 O GLY A 9 3.698 -9.812 0.066 1.00 0.00 O ATOM 0 H GLY A 9 6.215 -7.385 2.553 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.357 -7.129 1.323 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.229 -7.832 -0.025 1.00 0.00 H new ATOM 87 N GLU A 10 3.728 -9.645 2.310 1.00 0.00 N ATOM 88 CA GLU A 10 2.894 -10.824 2.518 1.00 0.00 C ATOM 89 C GLU A 10 1.413 -10.462 2.449 1.00 0.00 C ATOM 90 O GLU A 10 0.601 -10.973 3.219 1.00 0.00 O ATOM 91 CB GLU A 10 3.211 -11.467 3.870 1.00 0.00 C ATOM 92 CG GLU A 10 4.326 -12.497 3.808 1.00 0.00 C ATOM 93 CD GLU A 10 4.289 -13.469 4.971 1.00 0.00 C ATOM 94 OE1 GLU A 10 3.194 -13.678 5.534 1.00 0.00 O ATOM 95 OE2 GLU A 10 5.354 -14.021 5.318 1.00 0.00 O ATOM 0 H GLU A 10 4.021 -9.179 3.168 1.00 0.00 H new ATOM 0 HA GLU A 10 3.113 -11.538 1.724 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.488 -10.686 4.578 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.310 -11.943 4.257 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.251 -13.052 2.873 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.288 -11.985 3.798 1.00 0.00 H new ATOM 102 N LYS A 11 1.070 -9.576 1.520 1.00 0.00 N ATOM 103 CA LYS A 11 -0.312 -9.145 1.348 1.00 0.00 C ATOM 104 C LYS A 11 -0.580 -8.743 -0.099 1.00 0.00 C ATOM 105 O LYS A 11 0.320 -8.332 -0.832 1.00 0.00 O ATOM 106 CB LYS A 11 -0.622 -7.971 2.279 1.00 0.00 C ATOM 107 CG LYS A 11 -0.327 -8.260 3.741 1.00 0.00 C ATOM 108 CD LYS A 11 -1.348 -9.214 4.337 1.00 0.00 C ATOM 109 CE LYS A 11 -1.020 -9.549 5.784 1.00 0.00 C ATOM 110 NZ LYS A 11 0.213 -10.378 5.895 1.00 0.00 N ATOM 0 H LYS A 11 1.730 -9.142 0.875 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.961 -9.983 1.601 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.040 -7.105 1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.674 -7.704 2.175 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.671 -8.689 3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.327 -7.327 4.305 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.341 -8.767 4.282 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.378 -10.131 3.748 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.890 -8.627 6.350 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.858 -10.082 6.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.021 -11.290 6.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.607 -10.543 4.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.914 -9.880 6.480 1.00 0.00 H new ATOM 124 N PRO A 12 -1.847 -8.864 -0.522 1.00 0.00 N ATOM 125 CA PRO A 12 -2.263 -8.516 -1.885 1.00 0.00 C ATOM 126 C PRO A 12 -2.218 -7.014 -2.139 1.00 0.00 C ATOM 127 O PRO A 12 -2.627 -6.541 -3.200 1.00 0.00 O ATOM 128 CB PRO A 12 -3.705 -9.027 -1.956 1.00 0.00 C ATOM 129 CG PRO A 12 -4.177 -9.028 -0.544 1.00 0.00 C ATOM 130 CD PRO A 12 -2.972 -9.347 0.296 1.00 0.00 C ATOM 0 HA PRO A 12 -1.604 -8.951 -2.636 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.323 -8.381 -2.580 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.750 -10.026 -2.389 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.597 -8.059 -0.272 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.963 -9.769 -0.396 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.011 -8.844 1.262 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.893 -10.416 0.496 1.00 0.00 H new ATOM 138 N HIS A 13 -1.716 -6.267 -1.160 1.00 0.00 N ATOM 139 CA HIS A 13 -1.616 -4.817 -1.280 1.00 0.00 C ATOM 140 C HIS A 13 -0.385 -4.295 -0.544 1.00 0.00 C ATOM 141 O HIS A 13 -0.368 -4.228 0.684 1.00 0.00 O ATOM 142 CB HIS A 13 -2.876 -4.150 -0.726 1.00 0.00 C ATOM 143 CG HIS A 13 -4.121 -4.506 -1.479 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.377 -4.067 -2.761 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.184 -5.264 -1.123 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.545 -4.539 -3.160 1.00 0.00 C ATOM 147 NE2 HIS A 13 -6.055 -5.269 -2.185 1.00 0.00 N ATOM 0 H HIS A 13 -1.373 -6.642 -0.276 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.518 -4.570 -2.337 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.999 -4.435 0.319 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.744 -3.068 -0.748 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.322 -5.771 -0.179 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.004 -4.358 -4.121 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.950 -5.757 -2.216 1.00 0.00 H new ATOM 155 N GLU A 14 0.641 -3.928 -1.305 1.00 0.00 N ATOM 156 CA GLU A 14 1.876 -3.414 -0.724 1.00 0.00 C ATOM 157 C GLU A 14 2.002 -1.911 -0.956 1.00 0.00 C ATOM 158 O GLU A 14 1.562 -1.390 -1.982 1.00 0.00 O ATOM 159 CB GLU A 14 3.086 -4.136 -1.321 1.00 0.00 C ATOM 160 CG GLU A 14 4.310 -4.119 -0.422 1.00 0.00 C ATOM 161 CD GLU A 14 5.479 -4.884 -1.012 1.00 0.00 C ATOM 162 OE1 GLU A 14 5.577 -4.950 -2.255 1.00 0.00 O ATOM 163 OE2 GLU A 14 6.295 -5.416 -0.231 1.00 0.00 O ATOM 0 H GLU A 14 0.642 -3.977 -2.324 1.00 0.00 H new ATOM 0 HA GLU A 14 1.846 -3.597 0.350 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.814 -5.171 -1.531 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.340 -3.674 -2.275 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.610 -3.087 -0.243 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.051 -4.548 0.546 1.00 0.00 H new ATOM 170 N CYS A 15 2.605 -1.219 0.005 1.00 0.00 N ATOM 171 CA CYS A 15 2.789 0.224 -0.092 1.00 0.00 C ATOM 172 C CYS A 15 4.111 0.559 -0.776 1.00 0.00 C ATOM 173 O CYS A 15 5.158 0.620 -0.131 1.00 0.00 O ATOM 174 CB CYS A 15 2.746 0.859 1.299 1.00 0.00 C ATOM 175 SG CYS A 15 2.347 2.636 1.294 1.00 0.00 S ATOM 0 H CYS A 15 2.975 -1.635 0.860 1.00 0.00 H new ATOM 0 HA CYS A 15 1.976 0.629 -0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.007 0.333 1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.713 0.716 1.782 1.00 0.00 H new ATOM 180 N ARG A 16 4.055 0.777 -2.086 1.00 0.00 N ATOM 181 CA ARG A 16 5.247 1.105 -2.858 1.00 0.00 C ATOM 182 C ARG A 16 5.924 2.356 -2.307 1.00 0.00 C ATOM 183 O ARG A 16 7.056 2.672 -2.672 1.00 0.00 O ATOM 184 CB ARG A 16 4.886 1.313 -4.330 1.00 0.00 C ATOM 185 CG ARG A 16 4.314 0.074 -4.998 1.00 0.00 C ATOM 186 CD ARG A 16 2.800 0.019 -4.866 1.00 0.00 C ATOM 187 NE ARG A 16 2.184 -0.751 -5.944 1.00 0.00 N ATOM 188 CZ ARG A 16 2.058 -2.073 -5.923 1.00 0.00 C ATOM 189 NH1 ARG A 16 2.503 -2.769 -4.886 1.00 0.00 N ATOM 190 NH2 ARG A 16 1.486 -2.702 -6.942 1.00 0.00 N ATOM 0 H ARG A 16 3.196 0.732 -2.635 1.00 0.00 H new ATOM 0 HA ARG A 16 5.943 0.270 -2.777 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.162 2.124 -4.406 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.777 1.629 -4.873 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.589 0.068 -6.053 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.752 -0.818 -4.550 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.536 -0.425 -3.906 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.399 1.032 -4.869 1.00 0.00 H new ATOM 0 HE ARG A 16 1.832 -0.246 -6.757 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.944 -2.289 -4.101 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.405 -3.784 -4.873 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.143 -2.170 -7.742 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.390 -3.717 -6.925 1.00 0.00 H new ATOM 204 N GLU A 17 5.222 3.065 -1.428 1.00 0.00 N ATOM 205 CA GLU A 17 5.755 4.282 -0.829 1.00 0.00 C ATOM 206 C GLU A 17 6.844 3.956 0.190 1.00 0.00 C ATOM 207 O GLU A 17 7.958 4.475 0.113 1.00 0.00 O ATOM 208 CB GLU A 17 4.635 5.079 -0.157 1.00 0.00 C ATOM 209 CG GLU A 17 3.501 5.448 -1.098 1.00 0.00 C ATOM 210 CD GLU A 17 2.818 6.745 -0.709 1.00 0.00 C ATOM 211 OE1 GLU A 17 3.377 7.821 -1.008 1.00 0.00 O ATOM 212 OE2 GLU A 17 1.726 6.684 -0.107 1.00 0.00 O ATOM 0 H GLU A 17 4.283 2.817 -1.115 1.00 0.00 H new ATOM 0 HA GLU A 17 6.194 4.885 -1.624 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.233 4.496 0.672 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.054 5.991 0.268 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.890 5.537 -2.112 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.766 4.643 -1.108 1.00 0.00 H new ATOM 219 N CYS A 18 6.513 3.092 1.144 1.00 0.00 N ATOM 220 CA CYS A 18 7.460 2.696 2.179 1.00 0.00 C ATOM 221 C CYS A 18 7.771 1.205 2.090 1.00 0.00 C ATOM 222 O CYS A 18 8.921 0.790 2.230 1.00 0.00 O ATOM 223 CB CYS A 18 6.902 3.029 3.564 1.00 0.00 C ATOM 224 SG CYS A 18 5.236 2.363 3.875 1.00 0.00 S ATOM 0 H CYS A 18 5.596 2.653 1.221 1.00 0.00 H new ATOM 0 HA CYS A 18 8.384 3.252 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.584 2.641 4.321 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.876 4.112 3.683 1.00 0.00 H new ATOM 229 N GLY A 19 6.737 0.403 1.854 1.00 0.00 N ATOM 230 CA GLY A 19 6.921 -1.033 1.750 1.00 0.00 C ATOM 231 C GLY A 19 5.903 -1.808 2.562 1.00 0.00 C ATOM 232 O GLY A 19 5.839 -3.035 2.485 1.00 0.00 O ATOM 0 H GLY A 19 5.776 0.722 1.733 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.849 -1.331 0.704 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.924 -1.293 2.087 1.00 0.00 H new ATOM 236 N LYS A 20 5.104 -1.092 3.346 1.00 0.00 N ATOM 237 CA LYS A 20 4.084 -1.719 4.177 1.00 0.00 C ATOM 238 C LYS A 20 3.238 -2.690 3.361 1.00 0.00 C ATOM 239 O LYS A 20 3.425 -2.827 2.152 1.00 0.00 O ATOM 240 CB LYS A 20 3.187 -0.653 4.811 1.00 0.00 C ATOM 241 CG LYS A 20 3.769 -0.040 6.072 1.00 0.00 C ATOM 242 CD LYS A 20 2.677 0.432 7.018 1.00 0.00 C ATOM 243 CE LYS A 20 2.233 -0.680 7.956 1.00 0.00 C ATOM 244 NZ LYS A 20 3.084 -0.748 9.177 1.00 0.00 N ATOM 0 H LYS A 20 5.144 -0.076 3.423 1.00 0.00 H new ATOM 0 HA LYS A 20 4.587 -2.278 4.966 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.006 0.138 4.083 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.220 -1.097 5.046 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.398 -0.773 6.577 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.410 0.801 5.807 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.040 1.278 7.601 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.822 0.786 6.441 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.195 -0.518 8.245 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.273 -1.635 7.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.750 -1.518 9.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.071 -0.928 8.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.026 0.154 9.691 1.00 0.00 H new ATOM 258 N SER A 21 2.305 -3.362 4.029 1.00 0.00 N ATOM 259 CA SER A 21 1.432 -4.323 3.365 1.00 0.00 C ATOM 260 C SER A 21 0.104 -4.453 4.105 1.00 0.00 C ATOM 261 O SER A 21 0.067 -4.477 5.336 1.00 0.00 O ATOM 262 CB SER A 21 2.115 -5.689 3.276 1.00 0.00 C ATOM 263 OG SER A 21 3.509 -5.549 3.066 1.00 0.00 O ATOM 0 H SER A 21 2.135 -3.258 5.029 1.00 0.00 H new ATOM 0 HA SER A 21 1.232 -3.958 2.357 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.937 -6.249 4.194 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.677 -6.266 2.461 1.00 0.00 H new ATOM 0 HG SER A 21 3.964 -6.377 3.327 1.00 0.00 H new ATOM 269 N PHE A 22 -0.983 -4.535 3.347 1.00 0.00 N ATOM 270 CA PHE A 22 -2.314 -4.661 3.929 1.00 0.00 C ATOM 271 C PHE A 22 -3.114 -5.755 3.228 1.00 0.00 C ATOM 272 O PHE A 22 -3.090 -5.867 2.002 1.00 0.00 O ATOM 273 CB PHE A 22 -3.062 -3.330 3.839 1.00 0.00 C ATOM 274 CG PHE A 22 -2.277 -2.164 4.369 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.227 -1.630 3.639 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.589 -1.602 5.597 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.503 -0.558 4.125 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.868 -0.530 6.087 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.824 -0.006 5.350 1.00 0.00 C ATOM 0 H PHE A 22 -0.969 -4.516 2.327 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.199 -4.935 4.978 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.323 -3.139 2.798 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.997 -3.410 4.393 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.972 -2.056 2.680 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.405 -2.007 6.177 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.314 -0.152 3.547 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.121 -0.102 7.046 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.260 0.833 5.730 1.00 0.00 H new ATOM 289 N SER A 23 -3.821 -6.560 4.014 1.00 0.00 N ATOM 290 CA SER A 23 -4.625 -7.648 3.470 1.00 0.00 C ATOM 291 C SER A 23 -5.737 -7.108 2.576 1.00 0.00 C ATOM 292 O SER A 23 -6.163 -7.768 1.628 1.00 0.00 O ATOM 293 CB SER A 23 -5.226 -8.483 4.603 1.00 0.00 C ATOM 294 OG SER A 23 -4.229 -8.874 5.532 1.00 0.00 O ATOM 0 H SER A 23 -3.853 -6.479 5.030 1.00 0.00 H new ATOM 0 HA SER A 23 -3.974 -8.281 2.868 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.998 -7.907 5.114 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.710 -9.368 4.190 1.00 0.00 H new ATOM 0 HG SER A 23 -4.638 -9.405 6.247 1.00 0.00 H new ATOM 300 N PHE A 24 -6.203 -5.902 2.886 1.00 0.00 N ATOM 301 CA PHE A 24 -7.266 -5.272 2.112 1.00 0.00 C ATOM 302 C PHE A 24 -6.804 -3.935 1.541 1.00 0.00 C ATOM 303 O PHE A 24 -6.087 -3.181 2.198 1.00 0.00 O ATOM 304 CB PHE A 24 -8.506 -5.065 2.985 1.00 0.00 C ATOM 305 CG PHE A 24 -9.352 -6.298 3.126 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.985 -7.310 3.997 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.516 -6.443 2.388 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.761 -8.446 4.128 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.297 -7.577 2.515 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.919 -8.579 3.387 1.00 0.00 C ATOM 0 H PHE A 24 -5.861 -5.342 3.667 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.519 -5.933 1.283 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -8.192 -4.734 3.975 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.112 -4.265 2.558 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -8.082 -7.210 4.581 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.817 -5.661 1.706 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -9.462 -9.229 4.809 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.201 -7.679 1.933 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.528 -9.465 3.489 1.00 0.00 H new ATOM 320 N ASN A 25 -7.219 -3.648 0.311 1.00 0.00 N ATOM 321 CA ASN A 25 -6.847 -2.403 -0.351 1.00 0.00 C ATOM 322 C ASN A 25 -7.280 -1.197 0.477 1.00 0.00 C ATOM 323 O ASN A 25 -6.456 -0.368 0.864 1.00 0.00 O ATOM 324 CB ASN A 25 -7.477 -2.333 -1.743 1.00 0.00 C ATOM 325 CG ASN A 25 -6.634 -1.535 -2.719 1.00 0.00 C ATOM 326 OD1 ASN A 25 -6.332 -1.999 -3.819 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.250 -0.328 -2.320 1.00 0.00 N ATOM 0 H ASN A 25 -7.813 -4.261 -0.247 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.762 -2.383 -0.450 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.615 -3.343 -2.128 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.467 -1.882 -1.669 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.681 0.255 -2.934 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.524 0.016 -1.400 1.00 0.00 H new ATOM 334 N SER A 26 -8.578 -1.105 0.745 1.00 0.00 N ATOM 335 CA SER A 26 -9.122 0.001 1.524 1.00 0.00 C ATOM 336 C SER A 26 -8.136 0.443 2.601 1.00 0.00 C ATOM 337 O SER A 26 -7.961 1.637 2.844 1.00 0.00 O ATOM 338 CB SER A 26 -10.450 -0.404 2.167 1.00 0.00 C ATOM 339 OG SER A 26 -10.300 -1.574 2.952 1.00 0.00 O ATOM 0 H SER A 26 -9.273 -1.783 0.434 1.00 0.00 H new ATOM 0 HA SER A 26 -9.295 0.839 0.848 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.820 0.411 2.790 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.196 -0.576 1.391 1.00 0.00 H new ATOM 0 HG SER A 26 -11.162 -1.811 3.353 1.00 0.00 H new ATOM 345 N GLN A 27 -7.496 -0.529 3.243 1.00 0.00 N ATOM 346 CA GLN A 27 -6.528 -0.240 4.295 1.00 0.00 C ATOM 347 C GLN A 27 -5.333 0.526 3.739 1.00 0.00 C ATOM 348 O GLN A 27 -5.102 1.682 4.098 1.00 0.00 O ATOM 349 CB GLN A 27 -6.056 -1.538 4.952 1.00 0.00 C ATOM 350 CG GLN A 27 -7.192 -2.406 5.470 1.00 0.00 C ATOM 351 CD GLN A 27 -6.712 -3.496 6.408 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.924 -4.683 6.158 1.00 0.00 O ATOM 353 NE2 GLN A 27 -6.062 -3.098 7.495 1.00 0.00 N ATOM 0 H GLN A 27 -7.630 -1.522 3.054 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.018 0.382 5.045 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.473 -2.110 4.230 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.389 -1.295 5.779 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.916 -1.778 5.989 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.711 -2.861 4.626 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.909 -2.104 7.662 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.716 -3.787 8.163 1.00 0.00 H new ATOM 362 N LEU A 28 -4.575 -0.124 2.863 1.00 0.00 N ATOM 363 CA LEU A 28 -3.401 0.497 2.258 1.00 0.00 C ATOM 364 C LEU A 28 -3.705 1.928 1.825 1.00 0.00 C ATOM 365 O LEU A 28 -2.824 2.789 1.833 1.00 0.00 O ATOM 366 CB LEU A 28 -2.930 -0.323 1.056 1.00 0.00 C ATOM 367 CG LEU A 28 -1.771 0.270 0.252 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.538 0.426 1.129 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.461 -0.601 -0.957 1.00 0.00 C ATOM 0 H LEU A 28 -4.752 -1.080 2.556 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.608 0.524 3.005 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.633 -1.311 1.409 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.777 -0.465 0.384 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.067 1.257 -0.102 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.276 0.849 0.540 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.766 1.090 1.963 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.239 -0.549 1.513 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.634 -0.165 -1.518 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.185 -1.601 -0.624 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.341 -0.662 -1.597 1.00 0.00 H new ATOM 381 N ILE A 29 -4.955 2.174 1.449 1.00 0.00 N ATOM 382 CA ILE A 29 -5.374 3.501 1.016 1.00 0.00 C ATOM 383 C ILE A 29 -5.381 4.483 2.182 1.00 0.00 C ATOM 384 O ILE A 29 -4.954 5.630 2.045 1.00 0.00 O ATOM 385 CB ILE A 29 -6.776 3.469 0.379 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.870 2.333 -0.642 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.092 4.805 -0.276 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.435 2.735 -2.034 1.00 0.00 C ATOM 0 H ILE A 29 -5.695 1.472 1.435 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.652 3.832 0.270 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.511 3.289 1.164 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.254 1.500 -0.304 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.899 1.974 -0.681 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.086 4.766 -0.721 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.062 5.595 0.475 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.355 5.013 -1.052 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.528 1.881 -2.705 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.067 3.548 -2.392 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.397 3.066 -2.009 1.00 0.00 H new ATOM 400 N VAL A 30 -5.867 4.026 3.332 1.00 0.00 N ATOM 401 CA VAL A 30 -5.926 4.863 4.524 1.00 0.00 C ATOM 402 C VAL A 30 -4.529 5.155 5.060 1.00 0.00 C ATOM 403 O VAL A 30 -4.309 6.165 5.730 1.00 0.00 O ATOM 404 CB VAL A 30 -6.762 4.199 5.635 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.715 5.030 6.908 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.197 3.996 5.173 1.00 0.00 C ATOM 0 H VAL A 30 -6.226 3.080 3.463 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.402 5.799 4.231 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.333 3.221 5.853 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.311 4.545 7.681 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.683 5.118 7.247 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.117 6.023 6.709 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.773 3.526 5.970 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.640 4.961 4.926 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.208 3.355 4.291 1.00 0.00 H new ATOM 416 N HIS A 31 -3.588 4.266 4.761 1.00 0.00 N ATOM 417 CA HIS A 31 -2.211 4.429 5.212 1.00 0.00 C ATOM 418 C HIS A 31 -1.442 5.362 4.282 1.00 0.00 C ATOM 419 O HIS A 31 -0.773 6.291 4.734 1.00 0.00 O ATOM 420 CB HIS A 31 -1.511 3.072 5.284 1.00 0.00 C ATOM 421 CG HIS A 31 -0.017 3.164 5.229 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.749 3.620 6.281 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.853 2.855 4.239 1.00 0.00 C ATOM 424 CE1 HIS A 31 2.025 3.588 5.940 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.115 3.127 4.706 1.00 0.00 N ATOM 0 H HIS A 31 -3.754 3.425 4.208 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.231 4.872 6.208 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.802 2.571 6.207 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.859 2.449 4.460 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.387 3.933 7.182 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.601 2.467 3.263 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.854 3.888 6.564 1.00 0.00 H new ATOM 433 N GLN A 32 -1.541 5.107 2.981 1.00 0.00 N ATOM 434 CA GLN A 32 -0.853 5.924 1.988 1.00 0.00 C ATOM 435 C GLN A 32 -1.146 7.405 2.204 1.00 0.00 C ATOM 436 O GLN A 32 -0.362 8.267 1.807 1.00 0.00 O ATOM 437 CB GLN A 32 -1.272 5.509 0.577 1.00 0.00 C ATOM 438 CG GLN A 32 -0.626 4.216 0.106 1.00 0.00 C ATOM 439 CD GLN A 32 -0.464 4.159 -1.400 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.407 5.191 -2.069 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.390 2.949 -1.943 1.00 0.00 N ATOM 0 H GLN A 32 -2.091 4.342 2.590 1.00 0.00 H new ATOM 0 HA GLN A 32 0.219 5.765 2.102 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.356 5.396 0.547 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.016 6.308 -0.119 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.351 4.110 0.577 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.231 3.371 0.435 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.442 2.120 -1.351 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.282 2.849 -2.952 1.00 0.00 H new ATOM 450 N ARG A 33 -2.280 7.693 2.835 1.00 0.00 N ATOM 451 CA ARG A 33 -2.678 9.070 3.102 1.00 0.00 C ATOM 452 C ARG A 33 -1.666 9.761 4.011 1.00 0.00 C ATOM 453 O ARG A 33 -1.745 10.969 4.238 1.00 0.00 O ATOM 454 CB ARG A 33 -4.066 9.107 3.743 1.00 0.00 C ATOM 455 CG ARG A 33 -5.023 8.067 3.185 1.00 0.00 C ATOM 456 CD ARG A 33 -6.473 8.455 3.432 1.00 0.00 C ATOM 457 NE ARG A 33 -7.361 7.943 2.391 1.00 0.00 N ATOM 458 CZ ARG A 33 -8.658 7.724 2.575 1.00 0.00 C ATOM 459 NH1 ARG A 33 -9.215 7.971 3.752 1.00 0.00 N ATOM 460 NH2 ARG A 33 -9.401 7.257 1.579 1.00 0.00 N ATOM 0 H ARG A 33 -2.939 6.991 3.171 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.711 9.604 2.152 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.965 8.955 4.818 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.496 10.098 3.600 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.853 7.952 2.114 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.820 7.100 3.646 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.791 8.071 4.401 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.555 9.541 3.477 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.963 7.743 1.473 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.647 8.330 4.520 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.211 7.802 3.890 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.976 7.066 0.672 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.397 7.089 1.721 1.00 0.00 H new ATOM 474 N ILE A 34 -0.719 8.987 4.530 1.00 0.00 N ATOM 475 CA ILE A 34 0.308 9.525 5.414 1.00 0.00 C ATOM 476 C ILE A 34 1.499 10.048 4.619 1.00 0.00 C ATOM 477 O ILE A 34 2.174 10.990 5.037 1.00 0.00 O ATOM 478 CB ILE A 34 0.799 8.465 6.417 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.785 7.510 5.740 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.379 7.696 6.995 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.364 6.475 6.679 1.00 0.00 C ATOM 0 H ILE A 34 -0.641 7.985 4.354 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.148 10.349 5.963 1.00 0.00 H new ATOM 0 HB ILE A 34 1.313 8.970 7.234 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.280 7.002 4.918 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.599 8.090 5.304 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.015 6.951 7.702 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.048 8.387 7.508 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.919 7.199 6.190 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.054 5.833 6.132 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.897 6.975 7.487 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.558 5.870 7.095 1.00 0.00 H new ATOM 493 N HIS A 35 1.753 9.432 3.469 1.00 0.00 N ATOM 494 CA HIS A 35 2.862 9.836 2.612 1.00 0.00 C ATOM 495 C HIS A 35 2.529 11.124 1.864 1.00 0.00 C ATOM 496 O HIS A 35 3.239 12.124 1.981 1.00 0.00 O ATOM 497 CB HIS A 35 3.197 8.726 1.616 1.00 0.00 C ATOM 498 CG HIS A 35 3.705 7.474 2.263 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.896 7.414 2.954 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.174 6.230 2.322 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.078 6.187 3.409 1.00 0.00 C ATOM 502 NE2 HIS A 35 4.047 5.449 3.040 1.00 0.00 N ATOM 0 H HIS A 35 1.205 8.650 3.109 1.00 0.00 H new ATOM 0 HA HIS A 35 3.730 10.018 3.246 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.306 8.489 1.035 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.946 9.093 0.915 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.537 8.195 3.093 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.239 5.911 1.886 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.926 5.846 3.985 1.00 0.00 H new ATOM 510 N THR A 36 1.446 11.092 1.094 1.00 0.00 N ATOM 511 CA THR A 36 1.021 12.255 0.326 1.00 0.00 C ATOM 512 C THR A 36 0.521 13.366 1.241 1.00 0.00 C ATOM 513 O THR A 36 0.780 14.545 1.002 1.00 0.00 O ATOM 514 CB THR A 36 -0.092 11.890 -0.675 1.00 0.00 C ATOM 515 OG1 THR A 36 -0.502 13.057 -1.398 1.00 0.00 O ATOM 516 CG2 THR A 36 -1.288 11.285 0.042 1.00 0.00 C ATOM 0 H THR A 36 0.847 10.273 0.986 1.00 0.00 H new ATOM 0 HA THR A 36 1.894 12.607 -0.224 1.00 0.00 H new ATOM 0 HB THR A 36 0.304 11.152 -1.372 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.208 12.817 -2.033 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.060 11.036 -0.686 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.979 10.381 0.567 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.684 12.004 0.759 1.00 0.00 H new ATOM 524 N GLY A 37 -0.198 12.983 2.292 1.00 0.00 N ATOM 525 CA GLY A 37 -0.723 13.959 3.229 1.00 0.00 C ATOM 526 C GLY A 37 0.367 14.808 3.853 1.00 0.00 C ATOM 527 O GLY A 37 0.284 16.036 3.849 1.00 0.00 O ATOM 0 H GLY A 37 -0.426 12.013 2.511 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.434 14.606 2.715 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.273 13.443 4.016 1.00 0.00 H new ATOM 531 N GLU A 38 1.390 14.152 4.391 1.00 0.00 N ATOM 532 CA GLU A 38 2.500 14.856 5.024 1.00 0.00 C ATOM 533 C GLU A 38 3.052 15.941 4.104 1.00 0.00 C ATOM 534 O GLU A 38 3.084 15.778 2.885 1.00 0.00 O ATOM 535 CB GLU A 38 3.611 13.872 5.396 1.00 0.00 C ATOM 536 CG GLU A 38 4.462 14.330 6.569 1.00 0.00 C ATOM 537 CD GLU A 38 5.804 13.626 6.626 1.00 0.00 C ATOM 538 OE1 GLU A 38 5.835 12.393 6.427 1.00 0.00 O ATOM 539 OE2 GLU A 38 6.822 14.306 6.870 1.00 0.00 O ATOM 0 H GLU A 38 1.474 13.135 4.402 1.00 0.00 H new ATOM 0 HA GLU A 38 2.126 15.330 5.931 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.165 12.907 5.637 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.254 13.719 4.529 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.623 15.406 6.498 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.921 14.149 7.498 1.00 0.00 H new ATOM 546 N ASN A 39 3.485 17.048 4.697 1.00 0.00 N ATOM 547 CA ASN A 39 4.036 18.161 3.931 1.00 0.00 C ATOM 548 C ASN A 39 5.404 17.803 3.360 1.00 0.00 C ATOM 549 O ASN A 39 6.190 17.079 3.971 1.00 0.00 O ATOM 550 CB ASN A 39 4.148 19.407 4.812 1.00 0.00 C ATOM 551 CG ASN A 39 5.293 19.314 5.802 1.00 0.00 C ATOM 552 OD1 ASN A 39 5.576 18.245 6.342 1.00 0.00 O ATOM 553 ND2 ASN A 39 5.958 20.438 6.044 1.00 0.00 N ATOM 0 H ASN A 39 3.465 17.199 5.706 1.00 0.00 H new ATOM 0 HA ASN A 39 3.360 18.370 3.102 1.00 0.00 H new ATOM 0 HB2 ASN A 39 4.288 20.284 4.180 1.00 0.00 H new ATOM 0 HB3 ASN A 39 3.213 19.551 5.354 1.00 0.00 H new ATOM 0 HD21 ASN A 39 6.738 20.438 6.701 1.00 0.00 H new ATOM 0 HD22 ASN A 39 5.688 21.302 5.573 1.00 0.00 H new ATOM 560 N PRO A 40 5.697 18.323 2.158 1.00 0.00 N ATOM 561 CA PRO A 40 6.972 18.074 1.478 1.00 0.00 C ATOM 562 C PRO A 40 8.143 18.762 2.170 1.00 0.00 C ATOM 563 O PRO A 40 7.953 19.551 3.096 1.00 0.00 O ATOM 564 CB PRO A 40 6.751 18.667 0.084 1.00 0.00 C ATOM 565 CG PRO A 40 5.701 19.706 0.276 1.00 0.00 C ATOM 566 CD PRO A 40 4.808 19.194 1.372 1.00 0.00 C ATOM 0 HA PRO A 40 7.230 17.015 1.470 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.669 19.101 -0.312 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.428 17.904 -0.624 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.145 20.663 0.549 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.138 19.866 -0.643 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.406 20.008 1.976 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.957 18.643 0.972 1.00 0.00 H new ATOM 574 N SER A 41 9.355 18.458 1.716 1.00 0.00 N ATOM 575 CA SER A 41 10.557 19.045 2.294 1.00 0.00 C ATOM 576 C SER A 41 11.043 20.224 1.457 1.00 0.00 C ATOM 577 O SER A 41 12.241 20.383 1.224 1.00 0.00 O ATOM 578 CB SER A 41 11.662 17.993 2.403 1.00 0.00 C ATOM 579 OG SER A 41 12.002 17.476 1.128 1.00 0.00 O ATOM 0 H SER A 41 9.530 17.808 0.949 1.00 0.00 H new ATOM 0 HA SER A 41 10.310 19.408 3.292 1.00 0.00 H new ATOM 0 HB2 SER A 41 12.544 18.434 2.867 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.333 17.181 3.052 1.00 0.00 H new ATOM 0 HG SER A 41 12.711 16.807 1.225 1.00 0.00 H new ATOM 585 N GLY A 42 10.103 21.050 1.006 1.00 0.00 N ATOM 586 CA GLY A 42 10.454 22.204 0.200 1.00 0.00 C ATOM 587 C GLY A 42 9.563 22.353 -1.018 1.00 0.00 C ATOM 588 O GLY A 42 9.970 22.087 -2.148 1.00 0.00 O ATOM 0 H GLY A 42 9.105 20.940 1.185 1.00 0.00 H new ATOM 0 HA2 GLY A 42 10.384 23.104 0.810 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.492 22.117 -0.121 1.00 0.00 H new ATOM 592 N PRO A 43 8.313 22.786 -0.792 1.00 0.00 N ATOM 593 CA PRO A 43 7.336 22.979 -1.867 1.00 0.00 C ATOM 594 C PRO A 43 7.688 24.159 -2.766 1.00 0.00 C ATOM 595 O PRO A 43 8.615 24.916 -2.479 1.00 0.00 O ATOM 596 CB PRO A 43 6.030 23.250 -1.115 1.00 0.00 C ATOM 597 CG PRO A 43 6.459 23.801 0.201 1.00 0.00 C ATOM 598 CD PRO A 43 7.760 23.123 0.531 1.00 0.00 C ATOM 0 HA PRO A 43 7.289 22.118 -2.534 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.402 23.958 -1.655 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.447 22.337 -0.991 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.585 24.882 0.149 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.711 23.604 0.969 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.426 23.781 1.089 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.606 22.233 1.141 1.00 0.00 H new ATOM 606 N SER A 44 6.941 24.311 -3.855 1.00 0.00 N ATOM 607 CA SER A 44 7.176 25.398 -4.798 1.00 0.00 C ATOM 608 C SER A 44 6.178 26.531 -4.581 1.00 0.00 C ATOM 609 O SER A 44 5.656 27.105 -5.537 1.00 0.00 O ATOM 610 CB SER A 44 7.077 24.884 -6.236 1.00 0.00 C ATOM 611 OG SER A 44 7.407 25.903 -7.165 1.00 0.00 O ATOM 0 H SER A 44 6.168 23.695 -4.106 1.00 0.00 H new ATOM 0 HA SER A 44 8.181 25.784 -4.626 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.747 24.035 -6.369 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.066 24.525 -6.429 1.00 0.00 H new ATOM 0 HG SER A 44 6.912 26.719 -6.945 1.00 0.00 H new ATOM 617 N SER A 45 5.918 26.848 -3.317 1.00 0.00 N ATOM 618 CA SER A 45 4.979 27.910 -2.972 1.00 0.00 C ATOM 619 C SER A 45 5.147 28.332 -1.516 1.00 0.00 C ATOM 620 O SER A 45 5.177 27.495 -0.615 1.00 0.00 O ATOM 621 CB SER A 45 3.542 27.448 -3.219 1.00 0.00 C ATOM 622 OG SER A 45 3.229 26.311 -2.433 1.00 0.00 O ATOM 0 H SER A 45 6.344 26.385 -2.514 1.00 0.00 H new ATOM 0 HA SER A 45 5.191 28.770 -3.607 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.851 28.258 -2.984 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.409 27.212 -4.275 1.00 0.00 H new ATOM 0 HG SER A 45 2.305 26.037 -2.608 1.00 0.00 H new ATOM 628 N GLY A 46 5.257 29.638 -1.294 1.00 0.00 N ATOM 629 CA GLY A 46 5.421 30.150 0.054 1.00 0.00 C ATOM 630 C GLY A 46 4.628 29.360 1.075 1.00 0.00 C ATOM 631 O GLY A 46 3.679 29.898 1.644 1.00 0.00 O ATOM 0 H GLY A 46 5.235 30.351 -2.023 1.00 0.00 H new ATOM 0 HA2 GLY A 46 6.477 30.127 0.322 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.108 31.194 0.084 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 201 3.483 3.531 3.168 1.00 0.00 ZN