USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 347 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 Set 1.1: A 39 ASN : amide:sc= 0.182 X(o=0.37,f=0.27) USER MOD Set 1.2: A 45 THR OG1 : rot 122:sc= 0.188 USER MOD Single : A 1 ASN : amide:sc= -0.155 K(o=-0.16,f=-1.7!) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -140:sc= 0.101 (180deg=0.0771) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -150:sc= -0.272 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 31:sc= 0.0359 USER MOD Single : A 25 ASN : amide:sc= -0.604 K(o=-0.6,f=-0.031) USER MOD Single : A 26 SER OG : rot 180:sc= -0.534 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.0493 X(o=-0.049,f=0) USER MOD Single : A 34 GLN : amide:sc= -2.33! K(o=-2.3!,f=-0.89) USER MOD Single : A 35 LYS NZ :NH3+ -154:sc= -1.49 (180deg=-2.22) USER MOD Single : A 38 LYS NZ :NH3+ 156:sc= -0.034 (180deg=-0.32) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 170:sc= -0.189 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 4.680 -11.333 -9.725 1.00 0.00 N ATOM 2 CA ASN A 1 3.340 -10.756 -10.005 1.00 0.00 C ATOM 3 C ASN A 1 2.295 -11.286 -9.028 1.00 0.00 C ATOM 4 O ASN A 1 2.179 -12.494 -8.825 1.00 0.00 O ATOM 5 CB ASN A 1 2.949 -11.108 -11.441 1.00 0.00 C ATOM 6 CG ASN A 1 2.211 -9.979 -12.133 1.00 0.00 C ATOM 7 OD1 ASN A 1 2.421 -8.805 -11.825 1.00 0.00 O ATOM 8 ND2 ASN A 1 1.342 -10.328 -13.074 1.00 0.00 N ATOM 0 H1 ASN A 1 5.370 -10.954 -10.405 1.00 0.00 H new ATOM 0 H2 ASN A 1 4.972 -11.081 -8.759 1.00 0.00 H new ATOM 0 H3 ASN A 1 4.638 -12.368 -9.815 1.00 0.00 H new ATOM 0 HA ASN A 1 3.383 -9.674 -9.882 1.00 0.00 H new ATOM 0 HB2 ASN A 1 3.846 -11.354 -12.009 1.00 0.00 H new ATOM 0 HB3 ASN A 1 2.321 -11.999 -11.436 1.00 0.00 H new ATOM 0 HD21 ASN A 1 0.817 -9.611 -13.574 1.00 0.00 H new ATOM 0 HD22 ASN A 1 1.200 -11.313 -13.297 1.00 0.00 H new ATOM 17 N GLU A 2 1.537 -10.375 -8.428 1.00 0.00 N ATOM 18 CA GLU A 2 0.501 -10.751 -7.473 1.00 0.00 C ATOM 19 C GLU A 2 1.103 -11.490 -6.281 1.00 0.00 C ATOM 20 O GLU A 2 1.576 -12.619 -6.412 1.00 0.00 O ATOM 21 CB GLU A 2 -0.553 -11.629 -8.151 1.00 0.00 C ATOM 22 CG GLU A 2 -1.625 -10.835 -8.878 1.00 0.00 C ATOM 23 CD GLU A 2 -2.816 -11.687 -9.273 1.00 0.00 C ATOM 24 OE1 GLU A 2 -2.616 -12.694 -9.983 1.00 0.00 O ATOM 25 OE2 GLU A 2 -3.949 -11.346 -8.873 1.00 0.00 O ATOM 0 H GLU A 2 1.620 -9.371 -8.586 1.00 0.00 H new ATOM 0 HA GLU A 2 0.027 -9.839 -7.112 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.060 -12.293 -8.861 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.027 -12.261 -7.399 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -1.963 -10.019 -8.239 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.194 -10.383 -9.771 1.00 0.00 H new ATOM 32 N LYS A 3 1.083 -10.843 -5.121 1.00 0.00 N ATOM 33 CA LYS A 3 1.627 -11.435 -3.906 1.00 0.00 C ATOM 34 C LYS A 3 0.555 -12.217 -3.153 1.00 0.00 C ATOM 35 O LYS A 3 0.758 -13.374 -2.785 1.00 0.00 O ATOM 36 CB LYS A 3 2.209 -10.344 -3.005 1.00 0.00 C ATOM 37 CG LYS A 3 3.653 -10.595 -2.599 1.00 0.00 C ATOM 38 CD LYS A 3 4.089 -9.655 -1.486 1.00 0.00 C ATOM 39 CE LYS A 3 4.834 -8.448 -2.035 1.00 0.00 C ATOM 40 NZ LYS A 3 6.141 -8.245 -1.352 1.00 0.00 N ATOM 0 H LYS A 3 0.695 -9.908 -4.997 1.00 0.00 H new ATOM 0 HA LYS A 3 2.420 -12.127 -4.189 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.147 -9.386 -3.522 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.597 -10.262 -2.107 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.765 -11.628 -2.270 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.304 -10.464 -3.464 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.215 -9.321 -0.927 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.729 -10.191 -0.785 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.000 -8.579 -3.104 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.219 -7.556 -1.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.297 -7.229 -1.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.135 -8.739 -0.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.906 -8.625 -1.946 1.00 0.00 H new ATOM 54 N SER A 4 -0.586 -11.575 -2.927 1.00 0.00 N ATOM 55 CA SER A 4 -1.692 -12.208 -2.216 1.00 0.00 C ATOM 56 C SER A 4 -3.004 -11.479 -2.488 1.00 0.00 C ATOM 57 O SER A 4 -3.882 -11.999 -3.178 1.00 0.00 O ATOM 58 CB SER A 4 -1.412 -12.233 -0.713 1.00 0.00 C ATOM 59 OG SER A 4 -2.525 -12.738 0.005 1.00 0.00 O ATOM 0 H SER A 4 -0.770 -10.617 -3.226 1.00 0.00 H new ATOM 0 HA SER A 4 -1.785 -13.232 -2.579 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.536 -12.850 -0.513 1.00 0.00 H new ATOM 0 HB3 SER A 4 -1.178 -11.226 -0.367 1.00 0.00 H new ATOM 0 HG SER A 4 -2.320 -12.745 0.963 1.00 0.00 H new ATOM 65 N GLY A 5 -3.133 -10.275 -1.940 1.00 0.00 N ATOM 66 CA GLY A 5 -4.340 -9.497 -2.134 1.00 0.00 C ATOM 67 C GLY A 5 -4.222 -8.525 -3.287 1.00 0.00 C ATOM 68 O GLY A 5 -3.764 -8.885 -4.372 1.00 0.00 O ATOM 0 H GLY A 5 -2.421 -9.825 -1.364 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.178 -10.171 -2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.565 -8.947 -1.220 1.00 0.00 H new ATOM 72 N SER A 6 -4.638 -7.289 -3.051 1.00 0.00 N ATOM 73 CA SER A 6 -4.582 -6.254 -4.071 1.00 0.00 C ATOM 74 C SER A 6 -4.393 -4.878 -3.438 1.00 0.00 C ATOM 75 O SER A 6 -4.025 -4.764 -2.269 1.00 0.00 O ATOM 76 CB SER A 6 -5.858 -6.278 -4.918 1.00 0.00 C ATOM 77 OG SER A 6 -5.552 -6.281 -6.302 1.00 0.00 O ATOM 0 H SER A 6 -5.020 -6.978 -2.157 1.00 0.00 H new ATOM 0 HA SER A 6 -3.726 -6.453 -4.716 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.446 -7.162 -4.671 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.472 -5.410 -4.680 1.00 0.00 H new ATOM 0 HG SER A 6 -6.383 -6.298 -6.821 1.00 0.00 H new ATOM 83 N CYS A 7 -4.651 -3.838 -4.221 1.00 0.00 N ATOM 84 CA CYS A 7 -4.515 -2.464 -3.750 1.00 0.00 C ATOM 85 C CYS A 7 -5.808 -1.986 -3.088 1.00 0.00 C ATOM 86 O CYS A 7 -6.902 -2.286 -3.566 1.00 0.00 O ATOM 87 CB CYS A 7 -4.151 -1.543 -4.919 1.00 0.00 C ATOM 88 SG CYS A 7 -4.056 0.224 -4.485 1.00 0.00 S ATOM 0 H CYS A 7 -4.957 -3.920 -5.190 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.718 -2.432 -3.007 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.190 -1.856 -5.327 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.890 -1.671 -5.710 1.00 0.00 H new ATOM 93 N PRO A 8 -5.703 -1.234 -1.976 1.00 0.00 N ATOM 94 CA PRO A 8 -6.877 -0.721 -1.261 1.00 0.00 C ATOM 95 C PRO A 8 -7.746 0.169 -2.142 1.00 0.00 C ATOM 96 O PRO A 8 -7.323 0.596 -3.217 1.00 0.00 O ATOM 97 CB PRO A 8 -6.277 0.091 -0.107 1.00 0.00 C ATOM 98 CG PRO A 8 -4.887 -0.421 0.046 1.00 0.00 C ATOM 99 CD PRO A 8 -4.444 -0.823 -1.331 1.00 0.00 C ATOM 0 HA PRO A 8 -7.533 -1.527 -0.931 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.282 1.158 -0.331 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.850 -0.044 0.810 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.231 0.346 0.459 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.856 -1.269 0.730 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.970 0.004 -1.860 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.721 -1.638 -1.301 1.00 0.00 H new ATOM 107 N ASP A 9 -8.962 0.445 -1.683 1.00 0.00 N ATOM 108 CA ASP A 9 -9.890 1.285 -2.432 1.00 0.00 C ATOM 109 C ASP A 9 -10.070 2.640 -1.753 1.00 0.00 C ATOM 110 O ASP A 9 -11.192 3.072 -1.491 1.00 0.00 O ATOM 111 CB ASP A 9 -11.242 0.585 -2.574 1.00 0.00 C ATOM 112 CG ASP A 9 -11.314 -0.285 -3.814 1.00 0.00 C ATOM 113 OD1 ASP A 9 -11.604 0.255 -4.903 1.00 0.00 O ATOM 114 OD2 ASP A 9 -11.081 -1.507 -3.696 1.00 0.00 O ATOM 0 H ASP A 9 -9.328 0.099 -0.796 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.471 1.452 -3.424 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -11.425 -0.028 -1.692 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -12.034 1.333 -2.612 1.00 0.00 H new ATOM 119 N MET A 10 -8.955 3.307 -1.471 1.00 0.00 N ATOM 120 CA MET A 10 -8.988 4.613 -0.824 1.00 0.00 C ATOM 121 C MET A 10 -8.710 5.726 -1.830 1.00 0.00 C ATOM 122 O MET A 10 -8.695 5.493 -3.039 1.00 0.00 O ATOM 123 CB MET A 10 -7.966 4.668 0.314 1.00 0.00 C ATOM 124 CG MET A 10 -8.482 5.367 1.562 1.00 0.00 C ATOM 125 SD MET A 10 -7.794 4.677 3.079 1.00 0.00 S ATOM 126 CE MET A 10 -6.178 5.447 3.097 1.00 0.00 C ATOM 0 H MET A 10 -8.018 2.964 -1.681 1.00 0.00 H new ATOM 0 HA MET A 10 -9.986 4.762 -0.413 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.669 3.652 0.573 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.071 5.182 -0.037 1.00 0.00 H new ATOM 0 HG2 MET A 10 -8.238 6.428 1.507 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.569 5.291 1.593 1.00 0.00 H new ATOM 0 HE1 MET A 10 -5.628 5.118 3.979 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.629 5.161 2.200 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.292 6.531 3.123 1.00 0.00 H new ATOM 136 N SER A 11 -8.488 6.934 -1.324 1.00 0.00 N ATOM 137 CA SER A 11 -8.211 8.083 -2.180 1.00 0.00 C ATOM 138 C SER A 11 -9.386 8.364 -3.110 1.00 0.00 C ATOM 139 O SER A 11 -10.366 7.620 -3.133 1.00 0.00 O ATOM 140 CB SER A 11 -6.943 7.840 -2.999 1.00 0.00 C ATOM 141 OG SER A 11 -6.677 8.930 -3.864 1.00 0.00 O ATOM 0 H SER A 11 -8.494 7.144 -0.326 1.00 0.00 H new ATOM 0 HA SER A 11 -8.061 8.953 -1.541 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.097 7.689 -2.329 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.053 6.927 -3.583 1.00 0.00 H new ATOM 0 HG SER A 11 -6.213 8.607 -4.664 1.00 0.00 H new ATOM 147 N MET A 12 -9.278 9.442 -3.880 1.00 0.00 N ATOM 148 CA MET A 12 -10.328 9.824 -4.817 1.00 0.00 C ATOM 149 C MET A 12 -9.944 11.089 -5.582 1.00 0.00 C ATOM 150 O MET A 12 -9.980 11.113 -6.812 1.00 0.00 O ATOM 151 CB MET A 12 -11.654 10.036 -4.080 1.00 0.00 C ATOM 152 CG MET A 12 -12.836 9.351 -4.745 1.00 0.00 C ATOM 153 SD MET A 12 -14.413 10.117 -4.320 1.00 0.00 S ATOM 154 CE MET A 12 -14.537 11.368 -5.595 1.00 0.00 C ATOM 0 H MET A 12 -8.472 10.067 -3.873 1.00 0.00 H new ATOM 0 HA MET A 12 -10.450 9.012 -5.534 1.00 0.00 H new ATOM 0 HB2 MET A 12 -11.556 9.665 -3.060 1.00 0.00 H new ATOM 0 HB3 MET A 12 -11.855 11.105 -4.012 1.00 0.00 H new ATOM 0 HG2 MET A 12 -12.704 9.376 -5.827 1.00 0.00 H new ATOM 0 HG3 MET A 12 -12.855 8.302 -4.451 1.00 0.00 H new ATOM 0 HE1 MET A 12 -15.463 11.928 -5.466 1.00 0.00 H new ATOM 0 HE2 MET A 12 -13.688 12.048 -5.521 1.00 0.00 H new ATOM 0 HE3 MET A 12 -14.535 10.890 -6.575 1.00 0.00 H new ATOM 164 N PRO A 13 -9.570 12.164 -4.864 1.00 0.00 N ATOM 165 CA PRO A 13 -9.179 13.432 -5.491 1.00 0.00 C ATOM 166 C PRO A 13 -7.977 13.270 -6.415 1.00 0.00 C ATOM 167 O PRO A 13 -7.286 12.253 -6.378 1.00 0.00 O ATOM 168 CB PRO A 13 -8.820 14.334 -4.303 1.00 0.00 C ATOM 169 CG PRO A 13 -9.489 13.710 -3.127 1.00 0.00 C ATOM 170 CD PRO A 13 -9.495 12.233 -3.394 1.00 0.00 C ATOM 0 HA PRO A 13 -9.975 13.834 -6.118 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.741 14.387 -4.160 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.171 15.354 -4.462 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.953 13.938 -2.206 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.504 14.090 -3.008 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.596 11.750 -3.012 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.346 11.741 -2.923 1.00 0.00 H new ATOM 178 N ILE A 14 -7.733 14.280 -7.244 1.00 0.00 N ATOM 179 CA ILE A 14 -6.613 14.250 -8.177 1.00 0.00 C ATOM 180 C ILE A 14 -5.649 15.405 -7.915 1.00 0.00 C ATOM 181 O ILE A 14 -5.553 16.340 -8.710 1.00 0.00 O ATOM 182 CB ILE A 14 -7.098 14.314 -9.639 1.00 0.00 C ATOM 183 CG1 ILE A 14 -8.202 13.282 -9.878 1.00 0.00 C ATOM 184 CG2 ILE A 14 -5.937 14.087 -10.594 1.00 0.00 C ATOM 185 CD1 ILE A 14 -8.862 13.404 -11.234 1.00 0.00 C ATOM 0 H ILE A 14 -8.296 15.129 -7.288 1.00 0.00 H new ATOM 0 HA ILE A 14 -6.092 13.306 -8.019 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.507 15.307 -9.827 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.781 12.282 -9.777 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -8.961 13.388 -9.103 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -6.297 14.135 -11.622 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -5.181 14.857 -10.437 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -5.500 13.106 -10.408 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -9.634 12.641 -11.333 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -9.313 14.391 -11.331 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -8.115 13.268 -12.016 1.00 0.00 H new ATOM 197 N PRO A 15 -4.921 15.354 -6.786 1.00 0.00 N ATOM 198 CA PRO A 15 -3.962 16.401 -6.416 1.00 0.00 C ATOM 199 C PRO A 15 -2.709 16.376 -7.289 1.00 0.00 C ATOM 200 O PRO A 15 -1.934 15.421 -7.248 1.00 0.00 O ATOM 201 CB PRO A 15 -3.607 16.056 -4.968 1.00 0.00 C ATOM 202 CG PRO A 15 -3.826 14.587 -4.866 1.00 0.00 C ATOM 203 CD PRO A 15 -4.977 14.274 -5.782 1.00 0.00 C ATOM 0 HA PRO A 15 -4.379 17.400 -6.544 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.574 16.319 -4.740 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.238 16.600 -4.265 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.932 14.038 -5.161 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.054 14.297 -3.840 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.868 13.292 -6.242 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.927 14.272 -5.247 1.00 0.00 H new ATOM 211 N PRO A 16 -2.489 17.432 -8.096 1.00 0.00 N ATOM 212 CA PRO A 16 -1.319 17.518 -8.977 1.00 0.00 C ATOM 213 C PRO A 16 -0.022 17.715 -8.199 1.00 0.00 C ATOM 214 O PRO A 16 1.055 17.341 -8.664 1.00 0.00 O ATOM 215 CB PRO A 16 -1.615 18.745 -9.843 1.00 0.00 C ATOM 216 CG PRO A 16 -2.526 19.582 -9.014 1.00 0.00 C ATOM 217 CD PRO A 16 -3.357 18.619 -8.213 1.00 0.00 C ATOM 0 HA PRO A 16 -1.171 16.602 -9.549 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.701 19.283 -10.093 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.085 18.461 -10.784 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.960 20.246 -8.361 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.156 20.213 -9.641 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.614 19.027 -7.235 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.295 18.383 -8.716 1.00 0.00 H new ATOM 225 N LEU A 17 -0.132 18.307 -7.013 1.00 0.00 N ATOM 226 CA LEU A 17 1.033 18.554 -6.171 1.00 0.00 C ATOM 227 C LEU A 17 1.626 17.245 -5.660 1.00 0.00 C ATOM 228 O LEU A 17 0.897 16.314 -5.316 1.00 0.00 O ATOM 229 CB LEU A 17 0.653 19.450 -4.991 1.00 0.00 C ATOM 230 CG LEU A 17 1.809 20.245 -4.383 1.00 0.00 C ATOM 231 CD1 LEU A 17 2.784 19.315 -3.678 1.00 0.00 C ATOM 232 CD2 LEU A 17 2.522 21.055 -5.456 1.00 0.00 C ATOM 0 H LEU A 17 -1.016 18.624 -6.614 1.00 0.00 H new ATOM 0 HA LEU A 17 1.786 19.059 -6.776 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.116 20.149 -5.319 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.209 18.830 -4.212 1.00 0.00 H new ATOM 0 HG LEU A 17 1.401 20.936 -3.646 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.600 19.899 -3.252 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.266 18.780 -2.882 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.186 18.599 -4.394 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.342 21.614 -5.005 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.917 20.382 -6.217 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.818 21.749 -5.915 1.00 0.00 H new ATOM 244 N GLY A 18 2.953 17.181 -5.612 1.00 0.00 N ATOM 245 CA GLY A 18 3.624 15.983 -5.142 1.00 0.00 C ATOM 246 C GLY A 18 3.224 15.606 -3.731 1.00 0.00 C ATOM 247 O GLY A 18 2.257 14.872 -3.526 1.00 0.00 O ATOM 0 H GLY A 18 3.576 17.939 -5.891 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.395 15.156 -5.814 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.702 16.136 -5.181 1.00 0.00 H new ATOM 251 N ILE A 19 3.970 16.114 -2.758 1.00 0.00 N ATOM 252 CA ILE A 19 3.704 15.840 -1.352 1.00 0.00 C ATOM 253 C ILE A 19 4.126 14.419 -0.964 1.00 0.00 C ATOM 254 O ILE A 19 3.862 13.968 0.152 1.00 0.00 O ATOM 255 CB ILE A 19 2.210 16.081 -1.008 1.00 0.00 C ATOM 256 CG1 ILE A 19 2.105 16.980 0.228 1.00 0.00 C ATOM 257 CG2 ILE A 19 1.456 14.768 -0.801 1.00 0.00 C ATOM 258 CD1 ILE A 19 0.770 16.901 0.944 1.00 0.00 C ATOM 0 H ILE A 19 4.772 16.724 -2.920 1.00 0.00 H new ATOM 0 HA ILE A 19 4.306 16.536 -0.768 1.00 0.00 H new ATOM 0 HB ILE A 19 1.740 16.583 -1.854 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.896 16.710 0.928 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.283 18.013 -0.072 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.414 14.981 -0.562 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.505 14.173 -1.713 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.910 14.213 0.020 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.780 17.567 1.807 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.026 17.201 0.263 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.596 15.878 1.278 1.00 0.00 H new ATOM 270 N CYS A 20 4.786 13.720 -1.885 1.00 0.00 N ATOM 271 CA CYS A 20 5.243 12.359 -1.627 1.00 0.00 C ATOM 272 C CYS A 20 6.359 11.968 -2.590 1.00 0.00 C ATOM 273 O CYS A 20 6.734 12.745 -3.468 1.00 0.00 O ATOM 274 CB CYS A 20 4.079 11.372 -1.747 1.00 0.00 C ATOM 275 SG CYS A 20 2.926 11.730 -3.112 1.00 0.00 S ATOM 0 H CYS A 20 5.015 14.074 -2.814 1.00 0.00 H new ATOM 0 HA CYS A 20 5.635 12.322 -0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.482 10.368 -1.882 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.523 11.369 -0.809 1.00 0.00 H new ATOM 280 N LYS A 21 6.885 10.760 -2.419 1.00 0.00 N ATOM 281 CA LYS A 21 7.960 10.267 -3.272 1.00 0.00 C ATOM 282 C LYS A 21 7.771 8.786 -3.585 1.00 0.00 C ATOM 283 O LYS A 21 7.132 8.058 -2.824 1.00 0.00 O ATOM 284 CB LYS A 21 9.315 10.489 -2.598 1.00 0.00 C ATOM 285 CG LYS A 21 10.501 10.221 -3.512 1.00 0.00 C ATOM 286 CD LYS A 21 11.802 10.704 -2.893 1.00 0.00 C ATOM 287 CE LYS A 21 12.942 9.734 -3.163 1.00 0.00 C ATOM 288 NZ LYS A 21 14.273 10.368 -2.951 1.00 0.00 N ATOM 0 H LYS A 21 6.584 10.104 -1.698 1.00 0.00 H new ATOM 0 HA LYS A 21 7.932 10.824 -4.209 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.369 11.517 -2.239 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.387 9.842 -1.724 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.569 9.153 -3.717 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.345 10.720 -4.468 1.00 0.00 H new ATOM 0 HD2 LYS A 21 12.055 11.685 -3.295 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.672 10.824 -1.817 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.844 8.868 -2.509 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.873 9.369 -4.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 15.023 9.674 -3.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 14.377 11.179 -3.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 14.349 10.694 -1.966 1.00 0.00 H new ATOM 302 N THR A 22 8.328 8.346 -4.708 1.00 0.00 N ATOM 303 CA THR A 22 8.220 6.951 -5.119 1.00 0.00 C ATOM 304 C THR A 22 9.360 6.121 -4.540 1.00 0.00 C ATOM 305 O THR A 22 10.502 6.578 -4.473 1.00 0.00 O ATOM 306 CB THR A 22 8.221 6.845 -6.644 1.00 0.00 C ATOM 307 OG1 THR A 22 8.124 5.492 -7.051 1.00 0.00 O ATOM 308 CG2 THR A 22 9.460 7.430 -7.285 1.00 0.00 C ATOM 0 H THR A 22 8.859 8.935 -5.350 1.00 0.00 H new ATOM 0 HA THR A 22 7.279 6.559 -4.735 1.00 0.00 H new ATOM 0 HB THR A 22 7.356 7.421 -6.974 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.609 4.987 -6.388 1.00 0.00 H new ATOM 0 HG21 THR A 22 9.395 7.321 -8.368 1.00 0.00 H new ATOM 0 HG22 THR A 22 9.537 8.487 -7.030 1.00 0.00 H new ATOM 0 HG23 THR A 22 10.342 6.904 -6.920 1.00 0.00 H new ATOM 316 N LEU A 23 9.043 4.902 -4.119 1.00 0.00 N ATOM 317 CA LEU A 23 10.042 4.009 -3.543 1.00 0.00 C ATOM 318 C LEU A 23 10.015 2.638 -4.215 1.00 0.00 C ATOM 319 O LEU A 23 11.062 2.038 -4.460 1.00 0.00 O ATOM 320 CB LEU A 23 9.816 3.864 -2.044 1.00 0.00 C ATOM 321 CG LEU A 23 10.973 4.341 -1.164 1.00 0.00 C ATOM 322 CD1 LEU A 23 12.249 3.588 -1.507 1.00 0.00 C ATOM 323 CD2 LEU A 23 11.179 5.840 -1.324 1.00 0.00 C ATOM 0 H LEU A 23 8.103 4.509 -4.166 1.00 0.00 H new ATOM 0 HA LEU A 23 11.024 4.449 -3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.919 4.421 -1.772 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.619 2.815 -1.822 1.00 0.00 H new ATOM 0 HG LEU A 23 10.722 4.136 -0.123 1.00 0.00 H new ATOM 0 HD11 LEU A 23 13.061 3.940 -0.871 1.00 0.00 H new ATOM 0 HD12 LEU A 23 12.097 2.521 -1.344 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.505 3.762 -2.552 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.006 6.163 -0.691 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.409 6.067 -2.365 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.270 6.366 -1.030 1.00 0.00 H new ATOM 335 N CYS A 24 8.815 2.148 -4.509 1.00 0.00 N ATOM 336 CA CYS A 24 8.657 0.847 -5.149 1.00 0.00 C ATOM 337 C CYS A 24 8.163 0.996 -6.583 1.00 0.00 C ATOM 338 O CYS A 24 7.807 2.090 -7.019 1.00 0.00 O ATOM 339 CB CYS A 24 7.676 -0.018 -4.357 1.00 0.00 C ATOM 340 SG CYS A 24 6.040 0.750 -4.123 1.00 0.00 S ATOM 0 H CYS A 24 7.938 2.632 -4.314 1.00 0.00 H new ATOM 0 HA CYS A 24 9.634 0.364 -5.167 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.549 -0.971 -4.871 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.107 -0.238 -3.380 1.00 0.00 H new ATOM 345 N ASN A 25 8.140 -0.117 -7.310 1.00 0.00 N ATOM 346 CA ASN A 25 7.684 -0.117 -8.696 1.00 0.00 C ATOM 347 C ASN A 25 6.724 -1.276 -8.965 1.00 0.00 C ATOM 348 O ASN A 25 6.344 -1.519 -10.111 1.00 0.00 O ATOM 349 CB ASN A 25 8.880 -0.201 -9.646 1.00 0.00 C ATOM 350 CG ASN A 25 9.829 -1.327 -9.284 1.00 0.00 C ATOM 351 OD1 ASN A 25 10.921 -1.093 -8.767 1.00 0.00 O ATOM 352 ND2 ASN A 25 9.416 -2.560 -9.555 1.00 0.00 N ATOM 0 H ASN A 25 8.432 -1.030 -6.962 1.00 0.00 H new ATOM 0 HA ASN A 25 7.149 0.816 -8.872 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.521 -0.346 -10.665 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.421 0.745 -9.630 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.012 -3.358 -9.334 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.503 -2.709 -9.984 1.00 0.00 H new ATOM 359 N SER A 26 6.331 -1.988 -7.907 1.00 0.00 N ATOM 360 CA SER A 26 5.413 -3.116 -8.033 1.00 0.00 C ATOM 361 C SER A 26 5.337 -3.902 -6.727 1.00 0.00 C ATOM 362 O SER A 26 6.115 -3.669 -5.799 1.00 0.00 O ATOM 363 CB SER A 26 5.846 -4.044 -9.172 1.00 0.00 C ATOM 364 OG SER A 26 5.198 -5.302 -9.080 1.00 0.00 O ATOM 0 H SER A 26 6.636 -1.801 -6.952 1.00 0.00 H new ATOM 0 HA SER A 26 4.425 -2.717 -8.261 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.613 -3.581 -10.131 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.926 -4.185 -9.140 1.00 0.00 H new ATOM 0 HG SER A 26 5.490 -5.875 -9.819 1.00 0.00 H new ATOM 370 N ASP A 27 4.394 -4.837 -6.664 1.00 0.00 N ATOM 371 CA ASP A 27 4.213 -5.664 -5.477 1.00 0.00 C ATOM 372 C ASP A 27 5.515 -6.359 -5.095 1.00 0.00 C ATOM 373 O ASP A 27 5.952 -6.291 -3.947 1.00 0.00 O ATOM 374 CB ASP A 27 3.118 -6.699 -5.716 1.00 0.00 C ATOM 375 CG ASP A 27 2.331 -7.012 -4.459 1.00 0.00 C ATOM 376 OD1 ASP A 27 2.794 -6.641 -3.359 1.00 0.00 O ATOM 377 OD2 ASP A 27 1.251 -7.628 -4.573 1.00 0.00 O ATOM 0 H ASP A 27 3.743 -5.041 -7.422 1.00 0.00 H new ATOM 0 HA ASP A 27 3.915 -5.015 -4.653 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.438 -6.333 -6.485 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.566 -7.616 -6.098 1.00 0.00 H new ATOM 382 N SER A 28 6.132 -7.020 -6.068 1.00 0.00 N ATOM 383 CA SER A 28 7.388 -7.720 -5.835 1.00 0.00 C ATOM 384 C SER A 28 8.468 -6.749 -5.366 1.00 0.00 C ATOM 385 O SER A 28 9.440 -7.148 -4.725 1.00 0.00 O ATOM 386 CB SER A 28 7.844 -8.433 -7.108 1.00 0.00 C ATOM 387 OG SER A 28 8.393 -7.514 -8.037 1.00 0.00 O ATOM 0 H SER A 28 5.783 -7.085 -7.024 1.00 0.00 H new ATOM 0 HA SER A 28 7.224 -8.462 -5.053 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.587 -9.191 -6.858 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.999 -8.952 -7.561 1.00 0.00 H new ATOM 0 HG SER A 28 8.679 -7.994 -8.842 1.00 0.00 H new ATOM 393 N GLY A 29 8.289 -5.470 -5.691 1.00 0.00 N ATOM 394 CA GLY A 29 9.253 -4.463 -5.297 1.00 0.00 C ATOM 395 C GLY A 29 9.104 -4.058 -3.848 1.00 0.00 C ATOM 396 O GLY A 29 10.083 -3.717 -3.184 1.00 0.00 O ATOM 0 H GLY A 29 7.492 -5.116 -6.220 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.261 -4.844 -5.463 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.136 -3.584 -5.931 1.00 0.00 H new ATOM 400 N CYS A 30 7.874 -4.095 -3.358 1.00 0.00 N ATOM 401 CA CYS A 30 7.589 -3.728 -1.976 1.00 0.00 C ATOM 402 C CYS A 30 8.104 -4.782 -1.010 1.00 0.00 C ATOM 403 O CYS A 30 8.062 -5.977 -1.299 1.00 0.00 O ATOM 404 CB CYS A 30 6.092 -3.517 -1.776 1.00 0.00 C ATOM 405 SG CYS A 30 5.537 -1.807 -2.060 1.00 0.00 S ATOM 0 H CYS A 30 7.055 -4.376 -3.897 1.00 0.00 H new ATOM 0 HA CYS A 30 8.108 -2.793 -1.766 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.549 -4.180 -2.450 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.828 -3.809 -0.760 1.00 0.00 H new ATOM 410 N PRO A 31 8.614 -4.347 0.154 1.00 0.00 N ATOM 411 CA PRO A 31 9.156 -5.255 1.154 1.00 0.00 C ATOM 412 C PRO A 31 8.074 -6.052 1.880 1.00 0.00 C ATOM 413 O PRO A 31 6.880 -5.851 1.657 1.00 0.00 O ATOM 414 CB PRO A 31 9.892 -4.336 2.143 1.00 0.00 C ATOM 415 CG PRO A 31 9.896 -2.979 1.518 1.00 0.00 C ATOM 416 CD PRO A 31 8.726 -2.945 0.579 1.00 0.00 C ATOM 0 HA PRO A 31 9.800 -6.004 0.693 1.00 0.00 H new ATOM 0 HB2 PRO A 31 9.388 -4.319 3.109 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.909 -4.687 2.320 1.00 0.00 H new ATOM 0 HG2 PRO A 31 9.809 -2.201 2.277 1.00 0.00 H new ATOM 0 HG3 PRO A 31 10.829 -2.800 0.984 1.00 0.00 H new ATOM 0 HD2 PRO A 31 7.819 -2.598 1.074 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.903 -2.279 -0.265 1.00 0.00 H new ATOM 424 N ASN A 32 8.509 -6.956 2.754 1.00 0.00 N ATOM 425 CA ASN A 32 7.600 -7.794 3.534 1.00 0.00 C ATOM 426 C ASN A 32 6.485 -8.379 2.663 1.00 0.00 C ATOM 427 O ASN A 32 6.672 -9.411 2.018 1.00 0.00 O ATOM 428 CB ASN A 32 7.012 -6.991 4.699 1.00 0.00 C ATOM 429 CG ASN A 32 8.014 -6.774 5.815 1.00 0.00 C ATOM 430 OD1 ASN A 32 8.098 -7.568 6.752 1.00 0.00 O ATOM 431 ND2 ASN A 32 8.781 -5.694 5.720 1.00 0.00 N ATOM 0 H ASN A 32 9.497 -7.129 2.942 1.00 0.00 H new ATOM 0 HA ASN A 32 8.173 -8.630 3.934 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.666 -6.025 4.332 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.140 -7.513 5.093 1.00 0.00 H new ATOM 0 HD21 ASN A 32 9.474 -5.496 6.442 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.677 -5.063 4.925 1.00 0.00 H new ATOM 438 N VAL A 33 5.325 -7.722 2.646 1.00 0.00 N ATOM 439 CA VAL A 33 4.197 -8.183 1.860 1.00 0.00 C ATOM 440 C VAL A 33 3.311 -7.015 1.446 1.00 0.00 C ATOM 441 O VAL A 33 2.164 -7.201 1.044 1.00 0.00 O ATOM 442 CB VAL A 33 3.349 -9.191 2.644 1.00 0.00 C ATOM 443 CG1 VAL A 33 3.975 -10.577 2.593 1.00 0.00 C ATOM 444 CG2 VAL A 33 3.156 -8.736 4.084 1.00 0.00 C ATOM 0 H VAL A 33 5.149 -6.866 3.172 1.00 0.00 H new ATOM 0 HA VAL A 33 4.602 -8.668 0.972 1.00 0.00 H new ATOM 0 HB VAL A 33 2.367 -9.244 2.174 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.357 -11.276 3.156 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.044 -10.907 1.556 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.973 -10.542 3.030 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.551 -9.468 4.619 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.127 -8.644 4.570 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.651 -7.770 4.096 1.00 0.00 H new ATOM 454 N GLN A 34 3.857 -5.807 1.550 1.00 0.00 N ATOM 455 CA GLN A 34 3.132 -4.602 1.197 1.00 0.00 C ATOM 456 C GLN A 34 2.977 -4.479 -0.314 1.00 0.00 C ATOM 457 O GLN A 34 3.871 -4.849 -1.072 1.00 0.00 O ATOM 458 CB GLN A 34 3.857 -3.396 1.765 1.00 0.00 C ATOM 459 CG GLN A 34 3.583 -3.200 3.243 1.00 0.00 C ATOM 460 CD GLN A 34 3.750 -1.762 3.680 1.00 0.00 C ATOM 461 OE1 GLN A 34 2.919 -1.219 4.408 1.00 0.00 O ATOM 462 NE2 GLN A 34 4.830 -1.138 3.235 1.00 0.00 N ATOM 0 H GLN A 34 4.808 -5.642 1.879 1.00 0.00 H new ATOM 0 HA GLN A 34 2.131 -4.653 1.624 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.929 -3.514 1.610 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.552 -2.502 1.220 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.568 -3.528 3.467 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.257 -3.832 3.821 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.491 -1.629 2.633 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.001 -0.166 3.494 1.00 0.00 H new ATOM 471 N LYS A 35 1.832 -3.965 -0.745 1.00 0.00 N ATOM 472 CA LYS A 35 1.554 -3.798 -2.154 1.00 0.00 C ATOM 473 C LYS A 35 2.028 -2.432 -2.625 1.00 0.00 C ATOM 474 O LYS A 35 2.028 -1.470 -1.864 1.00 0.00 O ATOM 475 CB LYS A 35 0.056 -3.950 -2.396 1.00 0.00 C ATOM 476 CG LYS A 35 -0.349 -5.341 -2.851 1.00 0.00 C ATOM 477 CD LYS A 35 -0.458 -6.294 -1.673 1.00 0.00 C ATOM 478 CE LYS A 35 -0.830 -7.698 -2.117 1.00 0.00 C ATOM 479 NZ LYS A 35 -0.347 -8.728 -1.156 1.00 0.00 N ATOM 0 H LYS A 35 1.080 -3.656 -0.129 1.00 0.00 H new ATOM 0 HA LYS A 35 2.088 -4.561 -2.720 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.478 -3.708 -1.477 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.257 -3.225 -3.148 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.305 -5.292 -3.372 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.383 -5.721 -3.563 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.491 -6.321 -1.138 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.207 -5.923 -0.973 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.913 -7.773 -2.216 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.405 -7.892 -3.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.211 -9.631 -1.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.557 -8.421 -0.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.049 -8.852 -0.399 1.00 0.00 H new ATOM 493 N CYS A 36 2.433 -2.347 -3.879 1.00 0.00 N ATOM 494 CA CYS A 36 2.911 -1.087 -4.429 1.00 0.00 C ATOM 495 C CYS A 36 1.818 -0.404 -5.244 1.00 0.00 C ATOM 496 O CYS A 36 1.522 -0.808 -6.369 1.00 0.00 O ATOM 497 CB CYS A 36 4.149 -1.317 -5.297 1.00 0.00 C ATOM 498 SG CYS A 36 5.010 0.212 -5.787 1.00 0.00 S ATOM 0 H CYS A 36 2.442 -3.129 -4.534 1.00 0.00 H new ATOM 0 HA CYS A 36 3.181 -0.435 -3.598 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.846 -1.956 -4.754 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.854 -1.859 -6.196 1.00 0.00 H new ATOM 503 N CYS A 37 1.220 0.630 -4.663 1.00 0.00 N ATOM 504 CA CYS A 37 0.156 1.373 -5.328 1.00 0.00 C ATOM 505 C CYS A 37 0.484 2.858 -5.383 1.00 0.00 C ATOM 506 O CYS A 37 1.574 3.280 -4.998 1.00 0.00 O ATOM 507 CB CYS A 37 -1.172 1.157 -4.598 1.00 0.00 C ATOM 508 SG CYS A 37 -2.604 0.947 -5.706 1.00 0.00 S ATOM 0 H CYS A 37 1.454 0.973 -3.731 1.00 0.00 H new ATOM 0 HA CYS A 37 0.068 1.003 -6.349 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.086 0.276 -3.962 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.356 2.007 -3.941 1.00 0.00 H new ATOM 513 N LYS A 38 -0.466 3.646 -5.869 1.00 0.00 N ATOM 514 CA LYS A 38 -0.280 5.089 -5.979 1.00 0.00 C ATOM 515 C LYS A 38 -0.597 5.795 -4.662 1.00 0.00 C ATOM 516 O LYS A 38 -0.324 6.984 -4.507 1.00 0.00 O ATOM 517 CB LYS A 38 -1.156 5.655 -7.097 1.00 0.00 C ATOM 518 CG LYS A 38 -0.737 7.043 -7.554 1.00 0.00 C ATOM 519 CD LYS A 38 -1.564 7.517 -8.740 1.00 0.00 C ATOM 520 CE LYS A 38 -0.683 7.910 -9.915 1.00 0.00 C ATOM 521 NZ LYS A 38 0.137 6.765 -10.401 1.00 0.00 N ATOM 0 H LYS A 38 -1.373 3.312 -6.194 1.00 0.00 H new ATOM 0 HA LYS A 38 0.768 5.270 -6.217 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.126 4.976 -7.949 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.190 5.691 -6.754 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.847 7.747 -6.729 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.318 7.034 -7.826 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.249 6.726 -9.046 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -2.175 8.369 -8.441 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.307 8.281 -10.728 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.026 8.727 -9.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.398 6.922 -11.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.999 6.686 -9.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.413 5.886 -10.322 1.00 0.00 H new ATOM 535 N ASN A 39 -1.172 5.055 -3.718 1.00 0.00 N ATOM 536 CA ASN A 39 -1.525 5.609 -2.414 1.00 0.00 C ATOM 537 C ASN A 39 -2.628 6.655 -2.545 1.00 0.00 C ATOM 538 O ASN A 39 -3.772 6.418 -2.157 1.00 0.00 O ATOM 539 CB ASN A 39 -0.294 6.224 -1.743 1.00 0.00 C ATOM 540 CG ASN A 39 -0.179 5.836 -0.281 1.00 0.00 C ATOM 541 OD1 ASN A 39 0.529 4.892 0.069 1.00 0.00 O ATOM 542 ND2 ASN A 39 -0.878 6.565 0.581 1.00 0.00 N ATOM 0 H ASN A 39 -1.404 4.068 -3.832 1.00 0.00 H new ATOM 0 HA ASN A 39 -1.896 4.795 -1.792 1.00 0.00 H new ATOM 0 HB2 ASN A 39 0.603 5.904 -2.273 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.343 7.310 -1.825 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.841 6.351 1.578 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.452 7.339 0.247 1.00 0.00 H new ATOM 549 N GLY A 40 -2.277 7.814 -3.094 1.00 0.00 N ATOM 550 CA GLY A 40 -3.249 8.878 -3.265 1.00 0.00 C ATOM 551 C GLY A 40 -2.679 10.067 -4.012 1.00 0.00 C ATOM 552 O GLY A 40 -3.116 10.381 -5.120 1.00 0.00 O ATOM 0 H GLY A 40 -1.337 8.035 -3.423 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.114 8.493 -3.806 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.604 9.203 -2.287 1.00 0.00 H new ATOM 556 N CYS A 41 -1.699 10.731 -3.406 1.00 0.00 N ATOM 557 CA CYS A 41 -1.066 11.887 -4.014 1.00 0.00 C ATOM 558 C CYS A 41 -0.417 11.522 -5.344 1.00 0.00 C ATOM 559 O CYS A 41 -0.555 12.241 -6.334 1.00 0.00 O ATOM 560 CB CYS A 41 -0.020 12.463 -3.061 1.00 0.00 C ATOM 561 SG CYS A 41 1.112 11.220 -2.357 1.00 0.00 S ATOM 0 H CYS A 41 -1.327 10.483 -2.489 1.00 0.00 H new ATOM 0 HA CYS A 41 -1.833 12.637 -4.208 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.566 13.213 -3.593 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.530 12.976 -2.246 1.00 0.00 H new ATOM 566 N GLY A 42 0.291 10.397 -5.361 1.00 0.00 N ATOM 567 CA GLY A 42 0.953 9.954 -6.574 1.00 0.00 C ATOM 568 C GLY A 42 2.155 9.074 -6.289 1.00 0.00 C ATOM 569 O GLY A 42 2.300 8.550 -5.185 1.00 0.00 O ATOM 0 H GLY A 42 0.418 9.784 -4.556 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.243 9.405 -7.192 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.271 10.823 -7.149 1.00 0.00 H new ATOM 573 N PHE A 43 3.019 8.914 -7.286 1.00 0.00 N ATOM 574 CA PHE A 43 4.214 8.091 -7.135 1.00 0.00 C ATOM 575 C PHE A 43 3.843 6.653 -6.787 1.00 0.00 C ATOM 576 O PHE A 43 2.664 6.305 -6.725 1.00 0.00 O ATOM 577 CB PHE A 43 5.125 8.672 -6.051 1.00 0.00 C ATOM 578 CG PHE A 43 5.811 9.945 -6.460 1.00 0.00 C ATOM 579 CD1 PHE A 43 6.664 9.968 -7.552 1.00 0.00 C ATOM 580 CD2 PHE A 43 5.602 11.117 -5.751 1.00 0.00 C ATOM 581 CE1 PHE A 43 7.296 11.138 -7.929 1.00 0.00 C ATOM 582 CE2 PHE A 43 6.232 12.289 -6.124 1.00 0.00 C ATOM 583 CZ PHE A 43 7.081 12.300 -7.213 1.00 0.00 C ATOM 0 H PHE A 43 2.915 9.342 -8.206 1.00 0.00 H new ATOM 0 HA PHE A 43 4.747 8.090 -8.086 1.00 0.00 H new ATOM 0 HB2 PHE A 43 4.535 8.859 -5.154 1.00 0.00 H new ATOM 0 HB3 PHE A 43 5.880 7.931 -5.787 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.837 9.062 -8.114 1.00 0.00 H new ATOM 0 HD2 PHE A 43 4.940 11.115 -4.898 1.00 0.00 H new ATOM 0 HE1 PHE A 43 7.957 11.144 -8.783 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.060 13.196 -5.564 1.00 0.00 H new ATOM 0 HZ PHE A 43 7.576 13.215 -7.504 1.00 0.00 H new ATOM 593 N MET A 44 4.856 5.822 -6.562 1.00 0.00 N ATOM 594 CA MET A 44 4.633 4.421 -6.219 1.00 0.00 C ATOM 595 C MET A 44 5.204 4.101 -4.841 1.00 0.00 C ATOM 596 O MET A 44 6.421 4.062 -4.655 1.00 0.00 O ATOM 597 CB MET A 44 5.267 3.510 -7.273 1.00 0.00 C ATOM 598 CG MET A 44 4.311 3.111 -8.385 1.00 0.00 C ATOM 599 SD MET A 44 4.532 1.400 -8.912 1.00 0.00 S ATOM 600 CE MET A 44 2.878 1.003 -9.476 1.00 0.00 C ATOM 0 H MET A 44 5.838 6.094 -6.611 1.00 0.00 H new ATOM 0 HA MET A 44 3.558 4.244 -6.196 1.00 0.00 H new ATOM 0 HB2 MET A 44 6.128 4.017 -7.709 1.00 0.00 H new ATOM 0 HB3 MET A 44 5.641 2.609 -6.786 1.00 0.00 H new ATOM 0 HG2 MET A 44 3.285 3.253 -8.045 1.00 0.00 H new ATOM 0 HG3 MET A 44 4.458 3.772 -9.239 1.00 0.00 H new ATOM 0 HE1 MET A 44 2.853 -0.026 -9.834 1.00 0.00 H new ATOM 0 HE2 MET A 44 2.175 1.118 -8.651 1.00 0.00 H new ATOM 0 HE3 MET A 44 2.599 1.676 -10.287 1.00 0.00 H new ATOM 610 N THR A 45 4.319 3.874 -3.876 1.00 0.00 N ATOM 611 CA THR A 45 4.735 3.558 -2.513 1.00 0.00 C ATOM 612 C THR A 45 4.130 2.235 -2.052 1.00 0.00 C ATOM 613 O THR A 45 3.341 1.618 -2.769 1.00 0.00 O ATOM 614 CB THR A 45 4.322 4.681 -1.560 1.00 0.00 C ATOM 615 OG1 THR A 45 2.918 4.870 -1.585 1.00 0.00 O ATOM 616 CG2 THR A 45 4.971 6.010 -1.884 1.00 0.00 C ATOM 0 H THR A 45 3.309 3.903 -4.012 1.00 0.00 H new ATOM 0 HA THR A 45 5.821 3.462 -2.503 1.00 0.00 H new ATOM 0 HB THR A 45 4.659 4.361 -0.574 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.556 4.756 -0.681 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.635 6.762 -1.170 1.00 0.00 H new ATOM 0 HG22 THR A 45 6.055 5.910 -1.823 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.691 6.316 -2.892 1.00 0.00 H new ATOM 624 N CYS A 46 4.505 1.806 -0.850 1.00 0.00 N ATOM 625 CA CYS A 46 4.000 0.558 -0.294 1.00 0.00 C ATOM 626 C CYS A 46 2.821 0.813 0.637 1.00 0.00 C ATOM 627 O CYS A 46 2.778 1.819 1.345 1.00 0.00 O ATOM 628 CB CYS A 46 5.108 -0.178 0.456 1.00 0.00 C ATOM 629 SG CYS A 46 6.474 -0.744 -0.607 1.00 0.00 S ATOM 0 H CYS A 46 5.156 2.305 -0.244 1.00 0.00 H new ATOM 0 HA CYS A 46 3.657 -0.064 -1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.510 0.480 1.227 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.677 -1.040 0.966 1.00 0.00 H new ATOM 634 N THR A 47 1.866 -0.106 0.623 1.00 0.00 N ATOM 635 CA THR A 47 0.674 0.009 1.454 1.00 0.00 C ATOM 636 C THR A 47 0.268 -1.348 2.023 1.00 0.00 C ATOM 637 O THR A 47 0.817 -2.382 1.640 1.00 0.00 O ATOM 638 CB THR A 47 -0.477 0.601 0.640 1.00 0.00 C ATOM 639 OG1 THR A 47 -1.605 0.846 1.462 1.00 0.00 O ATOM 640 CG2 THR A 47 -0.921 -0.289 -0.503 1.00 0.00 C ATOM 0 H THR A 47 1.893 -0.944 0.042 1.00 0.00 H new ATOM 0 HA THR A 47 0.904 0.672 2.288 1.00 0.00 H new ATOM 0 HB THR A 47 -0.087 1.530 0.225 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.266 1.369 0.962 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.740 0.190 -1.040 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.086 -0.450 -1.184 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.257 -1.248 -0.108 1.00 0.00 H new ATOM 648 N THR A 48 -0.702 -1.336 2.932 1.00 0.00 N ATOM 649 CA THR A 48 -1.190 -2.564 3.548 1.00 0.00 C ATOM 650 C THR A 48 -2.094 -3.333 2.581 1.00 0.00 C ATOM 651 O THR A 48 -3.140 -2.831 2.170 1.00 0.00 O ATOM 652 CB THR A 48 -1.953 -2.245 4.830 1.00 0.00 C ATOM 653 OG1 THR A 48 -1.146 -1.500 5.724 1.00 0.00 O ATOM 654 CG2 THR A 48 -2.435 -3.477 5.565 1.00 0.00 C ATOM 0 H THR A 48 -1.166 -0.488 3.258 1.00 0.00 H new ATOM 0 HA THR A 48 -0.330 -3.188 3.791 1.00 0.00 H new ATOM 0 HB THR A 48 -2.822 -1.670 4.510 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.655 -1.305 6.539 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.969 -3.177 6.467 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.103 -4.047 4.920 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.580 -4.095 5.839 1.00 0.00 H new ATOM 662 N PRO A 49 -1.702 -4.563 2.201 1.00 0.00 N ATOM 663 CA PRO A 49 -2.487 -5.390 1.277 1.00 0.00 C ATOM 664 C PRO A 49 -3.942 -5.531 1.710 1.00 0.00 C ATOM 665 O PRO A 49 -4.230 -5.771 2.883 1.00 0.00 O ATOM 666 CB PRO A 49 -1.782 -6.747 1.329 1.00 0.00 C ATOM 667 CG PRO A 49 -0.380 -6.427 1.715 1.00 0.00 C ATOM 668 CD PRO A 49 -0.468 -5.244 2.638 1.00 0.00 C ATOM 0 HA PRO A 49 -2.530 -4.952 0.280 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.252 -7.410 2.055 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -1.822 -7.252 0.364 1.00 0.00 H new ATOM 0 HG2 PRO A 49 0.092 -7.275 2.211 1.00 0.00 H new ATOM 0 HG3 PRO A 49 0.223 -6.194 0.838 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -0.527 -5.552 3.682 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.403 -4.596 2.545 1.00 0.00 H new ATOM 676 N VAL A 50 -4.856 -5.381 0.755 1.00 0.00 N ATOM 677 CA VAL A 50 -6.280 -5.495 1.040 1.00 0.00 C ATOM 678 C VAL A 50 -6.855 -6.786 0.459 1.00 0.00 C ATOM 679 O VAL A 50 -6.558 -7.149 -0.679 1.00 0.00 O ATOM 680 CB VAL A 50 -7.063 -4.292 0.476 1.00 0.00 C ATOM 681 CG1 VAL A 50 -6.949 -4.235 -1.040 1.00 0.00 C ATOM 682 CG2 VAL A 50 -8.522 -4.354 0.907 1.00 0.00 C ATOM 0 H VAL A 50 -4.635 -5.181 -0.220 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.388 -5.510 2.125 1.00 0.00 H new ATOM 0 HB VAL A 50 -6.625 -3.380 0.881 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.509 -3.378 -1.415 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.901 -4.135 -1.323 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -7.355 -5.151 -1.470 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -9.058 -3.497 0.500 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -8.972 -5.274 0.535 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -8.581 -4.335 1.995 1.00 0.00 H new ATOM 692 N PRO A 51 -7.692 -7.501 1.234 1.00 0.00 N ATOM 693 CA PRO A 51 -8.304 -8.755 0.783 1.00 0.00 C ATOM 694 C PRO A 51 -9.393 -8.524 -0.258 1.00 0.00 C ATOM 695 O PRO A 51 -9.496 -9.341 -1.197 1.00 0.00 O ATOM 696 CB PRO A 51 -8.903 -9.335 2.065 1.00 0.00 C ATOM 697 CG PRO A 51 -9.183 -8.149 2.921 1.00 0.00 C ATOM 698 CD PRO A 51 -8.105 -7.147 2.607 1.00 0.00 C ATOM 699 OXT PRO A 51 -10.134 -7.526 -0.127 1.00 0.00 O ATOM 0 HA PRO A 51 -7.582 -9.412 0.298 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -9.813 -9.898 1.858 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -8.209 -10.020 2.552 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.170 -7.739 2.709 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -9.170 -8.418 3.977 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -8.479 -6.125 2.662 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.273 -7.220 3.307 1.00 0.00 H new TER 707 PRO A 51