USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 265 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 16 HIS :FLIP no HE2:sc= -0.623 F(o=-1.3,f=-0.62) USER MOD Set 1.2: A 20 LYS NZ :NH3+ -171:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.224 X(o=-0.22,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.678 K(o=-0.68,f=-2.2!) USER MOD Single : A 17 ASN : amide:sc= -1.59 K(o=-1.6,f=-2.8!) USER MOD Single : A 18 HIS : no HD1:sc= -0.0309 X(o=-0.031,f=-0.44) USER MOD Single : A 21 SER OG : rot 180:sc= 0.0848 USER MOD Single : A 23 LYS NZ :NH3+ -128:sc=-0.00437 (180deg=-0.373) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 164:sc= -0.117 (180deg=-0.456) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot -55:sc= 0.0149 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 3.142 3.515 -5.376 1.00 0.00 N ATOM 11 CA PHE A 2 1.990 3.977 -4.610 1.00 0.00 C ATOM 12 C PHE A 2 2.404 4.379 -3.198 1.00 0.00 C ATOM 13 O PHE A 2 1.627 4.247 -2.252 1.00 0.00 O ATOM 14 CB PHE A 2 0.920 2.887 -4.549 1.00 0.00 C ATOM 15 CG PHE A 2 0.220 2.659 -5.858 1.00 0.00 C ATOM 16 CD1 PHE A 2 -0.775 3.523 -6.287 1.00 0.00 C ATOM 17 CD2 PHE A 2 0.558 1.582 -6.661 1.00 0.00 C ATOM 18 CE1 PHE A 2 -1.421 3.315 -7.491 1.00 0.00 C ATOM 19 CE2 PHE A 2 -0.082 1.369 -7.866 1.00 0.00 C ATOM 20 CZ PHE A 2 -1.074 2.236 -8.282 1.00 0.00 C ATOM 0 HA PHE A 2 1.578 4.852 -5.113 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.382 1.954 -4.226 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.182 3.156 -3.794 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -1.049 4.369 -5.673 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.332 0.900 -6.341 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -2.196 3.995 -7.813 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.193 0.526 -8.482 1.00 0.00 H new ATOM 0 HZ PHE A 2 -1.577 2.071 -9.223 1.00 0.00 H new ATOM 30 N GLY A 3 3.631 4.870 -3.063 1.00 0.00 N ATOM 31 CA GLY A 3 4.124 5.283 -1.762 1.00 0.00 C ATOM 32 C GLY A 3 5.153 4.324 -1.198 1.00 0.00 C ATOM 33 O GLY A 3 5.999 4.714 -0.392 1.00 0.00 O ATOM 0 H GLY A 3 4.292 4.989 -3.830 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.565 6.277 -1.843 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.287 5.361 -1.068 1.00 0.00 H new ATOM 37 N CYS A 4 5.083 3.066 -1.621 1.00 0.00 N ATOM 38 CA CYS A 4 6.016 2.049 -1.151 1.00 0.00 C ATOM 39 C CYS A 4 7.117 1.814 -2.181 1.00 0.00 C ATOM 40 O CYS A 4 6.917 1.105 -3.167 1.00 0.00 O ATOM 41 CB CYS A 4 5.273 0.741 -0.867 1.00 0.00 C ATOM 42 SG CYS A 4 5.394 0.173 0.860 1.00 0.00 S ATOM 0 H CYS A 4 4.390 2.727 -2.288 1.00 0.00 H new ATOM 0 HA CYS A 4 6.475 2.403 -0.228 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.221 0.871 -1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.666 -0.037 -1.522 1.00 0.00 H new ATOM 47 N ASN A 5 8.279 2.415 -1.947 1.00 0.00 N ATOM 48 CA ASN A 5 9.410 2.274 -2.857 1.00 0.00 C ATOM 49 C ASN A 5 10.146 0.961 -2.615 1.00 0.00 C ATOM 50 O ASN A 5 10.435 0.218 -3.553 1.00 0.00 O ATOM 51 CB ASN A 5 10.375 3.449 -2.689 1.00 0.00 C ATOM 52 CG ASN A 5 10.012 4.625 -3.573 1.00 0.00 C ATOM 53 OD1 ASN A 5 10.845 5.130 -4.326 1.00 0.00 O ATOM 54 ND2 ASN A 5 8.764 5.068 -3.487 1.00 0.00 N ATOM 0 H ASN A 5 8.462 3.004 -1.135 1.00 0.00 H new ATOM 0 HA ASN A 5 9.024 2.270 -3.876 1.00 0.00 H new ATOM 0 HB2 ASN A 5 10.377 3.768 -1.647 1.00 0.00 H new ATOM 0 HB3 ASN A 5 11.388 3.121 -2.923 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.462 5.857 -4.059 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.106 4.619 -2.849 1.00 0.00 H new ATOM 61 N GLY A 6 10.449 0.681 -1.352 1.00 0.00 N ATOM 62 CA GLY A 6 11.151 -0.542 -1.011 1.00 0.00 C ATOM 63 C GLY A 6 11.555 -0.592 0.451 1.00 0.00 C ATOM 64 O GLY A 6 10.944 0.073 1.288 1.00 0.00 O ATOM 0 H GLY A 6 10.221 1.280 -0.558 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.515 -1.398 -1.238 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.041 -0.632 -1.634 1.00 0.00 H new ATOM 68 N PRO A 7 12.590 -1.380 0.792 1.00 0.00 N ATOM 69 CA PRO A 7 13.065 -1.506 2.172 1.00 0.00 C ATOM 70 C PRO A 7 13.822 -0.268 2.642 1.00 0.00 C ATOM 71 O PRO A 7 13.718 0.132 3.801 1.00 0.00 O ATOM 72 CB PRO A 7 14.000 -2.714 2.112 1.00 0.00 C ATOM 73 CG PRO A 7 14.502 -2.730 0.710 1.00 0.00 C ATOM 74 CD PRO A 7 13.376 -2.210 -0.143 1.00 0.00 C ATOM 0 HA PRO A 7 12.243 -1.619 2.878 1.00 0.00 H new ATOM 0 HB2 PRO A 7 14.819 -2.618 2.825 1.00 0.00 H new ATOM 0 HB3 PRO A 7 13.472 -3.636 2.355 1.00 0.00 H new ATOM 0 HG2 PRO A 7 15.389 -2.106 0.607 1.00 0.00 H new ATOM 0 HG3 PRO A 7 14.785 -3.739 0.409 1.00 0.00 H new ATOM 0 HD2 PRO A 7 13.747 -1.625 -0.984 1.00 0.00 H new ATOM 0 HD3 PRO A 7 12.779 -3.022 -0.558 1.00 0.00 H new ATOM 82 N TRP A 8 14.587 0.333 1.736 1.00 0.00 N ATOM 83 CA TRP A 8 15.364 1.524 2.059 1.00 0.00 C ATOM 84 C TRP A 8 14.456 2.737 2.247 1.00 0.00 C ATOM 85 O TRP A 8 14.777 3.651 3.006 1.00 0.00 O ATOM 86 CB TRP A 8 16.393 1.806 0.963 1.00 0.00 C ATOM 87 CG TRP A 8 15.828 1.733 -0.423 1.00 0.00 C ATOM 88 CD1 TRP A 8 14.869 2.542 -0.962 1.00 0.00 C ATOM 89 CD2 TRP A 8 16.188 0.799 -1.448 1.00 0.00 C ATOM 90 NE1 TRP A 8 14.610 2.167 -2.258 1.00 0.00 N ATOM 91 CE2 TRP A 8 15.408 1.100 -2.580 1.00 0.00 C ATOM 92 CE3 TRP A 8 17.095 -0.262 -1.518 1.00 0.00 C ATOM 93 CZ2 TRP A 8 15.506 0.378 -3.767 1.00 0.00 C ATOM 94 CZ3 TRP A 8 17.193 -0.977 -2.697 1.00 0.00 C ATOM 95 CH2 TRP A 8 16.403 -0.655 -3.808 1.00 0.00 C ATOM 0 H TRP A 8 14.685 0.014 0.772 1.00 0.00 H new ATOM 0 HA TRP A 8 15.887 1.337 2.997 1.00 0.00 H new ATOM 0 HB2 TRP A 8 16.818 2.797 1.121 1.00 0.00 H new ATOM 0 HB3 TRP A 8 17.211 1.091 1.051 1.00 0.00 H new ATOM 0 HD1 TRP A 8 14.385 3.357 -0.445 1.00 0.00 H new ATOM 0 HE1 TRP A 8 13.934 2.610 -2.880 1.00 0.00 H new ATOM 0 HE3 TRP A 8 17.708 -0.519 -0.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 14.896 0.624 -4.624 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 17.891 -1.798 -2.763 1.00 0.00 H new ATOM 0 HH2 TRP A 8 16.504 -1.233 -4.715 1.00 0.00 H new ATOM 106 N ASP A 9 13.324 2.739 1.553 1.00 0.00 N ATOM 107 CA ASP A 9 12.373 3.842 1.646 1.00 0.00 C ATOM 108 C ASP A 9 10.969 3.385 1.266 1.00 0.00 C ATOM 109 O ASP A 9 10.791 2.601 0.334 1.00 0.00 O ATOM 110 CB ASP A 9 12.808 4.996 0.740 1.00 0.00 C ATOM 111 CG ASP A 9 14.154 5.569 1.139 1.00 0.00 C ATOM 112 OD1 ASP A 9 14.209 6.316 2.138 1.00 0.00 O ATOM 113 OD2 ASP A 9 15.153 5.272 0.450 1.00 0.00 O ATOM 0 H ASP A 9 13.042 1.990 0.920 1.00 0.00 H new ATOM 0 HA ASP A 9 12.356 4.186 2.680 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.856 4.646 -0.291 1.00 0.00 H new ATOM 0 HB3 ASP A 9 12.056 5.784 0.774 1.00 0.00 H new ATOM 118 N GLU A 10 9.973 3.880 1.993 1.00 0.00 N ATOM 119 CA GLU A 10 8.583 3.522 1.730 1.00 0.00 C ATOM 120 C GLU A 10 7.638 4.279 2.659 1.00 0.00 C ATOM 121 O GLU A 10 8.056 4.806 3.690 1.00 0.00 O ATOM 122 CB GLU A 10 8.382 2.015 1.898 1.00 0.00 C ATOM 123 CG GLU A 10 8.763 1.500 3.277 1.00 0.00 C ATOM 124 CD GLU A 10 9.056 0.012 3.283 1.00 0.00 C ATOM 125 OE1 GLU A 10 8.348 -0.735 2.576 1.00 0.00 O ATOM 126 OE2 GLU A 10 9.994 -0.405 3.994 1.00 0.00 O ATOM 0 H GLU A 10 10.102 4.530 2.769 1.00 0.00 H new ATOM 0 HA GLU A 10 8.352 3.801 0.702 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.337 1.773 1.705 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.975 1.492 1.147 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.640 2.041 3.633 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.953 1.710 3.976 1.00 0.00 H new ATOM 133 N ASP A 11 6.364 4.326 2.288 1.00 0.00 N ATOM 134 CA ASP A 11 5.358 5.017 3.088 1.00 0.00 C ATOM 135 C ASP A 11 4.287 4.044 3.574 1.00 0.00 C ATOM 136 O ASP A 11 3.900 3.122 2.855 1.00 0.00 O ATOM 137 CB ASP A 11 4.713 6.140 2.274 1.00 0.00 C ATOM 138 CG ASP A 11 4.541 7.413 3.081 1.00 0.00 C ATOM 139 OD1 ASP A 11 4.560 7.333 4.327 1.00 0.00 O ATOM 140 OD2 ASP A 11 4.388 8.489 2.465 1.00 0.00 O ATOM 0 H ASP A 11 6.002 3.894 1.438 1.00 0.00 H new ATOM 0 HA ASP A 11 5.854 5.447 3.958 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.327 6.349 1.398 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.740 5.809 1.910 1.00 0.00 H new ATOM 145 N ASP A 12 3.814 4.255 4.797 1.00 0.00 N ATOM 146 CA ASP A 12 2.791 3.395 5.379 1.00 0.00 C ATOM 147 C ASP A 12 1.411 4.037 5.278 1.00 0.00 C ATOM 148 O ASP A 12 0.398 3.344 5.187 1.00 0.00 O ATOM 149 CB ASP A 12 3.119 3.097 6.844 1.00 0.00 C ATOM 150 CG ASP A 12 3.219 4.355 7.682 1.00 0.00 C ATOM 151 OD1 ASP A 12 3.862 5.324 7.225 1.00 0.00 O ATOM 152 OD2 ASP A 12 2.653 4.373 8.796 1.00 0.00 O ATOM 0 H ASP A 12 4.123 5.014 5.404 1.00 0.00 H new ATOM 0 HA ASP A 12 2.778 2.461 4.817 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.350 2.447 7.260 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.061 2.552 6.899 1.00 0.00 H new ATOM 157 N MET A 13 1.376 5.366 5.296 1.00 0.00 N ATOM 158 CA MET A 13 0.118 6.098 5.208 1.00 0.00 C ATOM 159 C MET A 13 -0.254 6.377 3.755 1.00 0.00 C ATOM 160 O MET A 13 -1.432 6.406 3.401 1.00 0.00 O ATOM 161 CB MET A 13 0.216 7.415 5.981 1.00 0.00 C ATOM 162 CG MET A 13 -1.088 7.827 6.646 1.00 0.00 C ATOM 163 SD MET A 13 -1.138 7.408 8.398 1.00 0.00 S ATOM 164 CE MET A 13 -2.883 7.067 8.617 1.00 0.00 C ATOM 0 H MET A 13 2.204 5.957 5.371 1.00 0.00 H new ATOM 0 HA MET A 13 -0.663 5.479 5.650 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.990 7.323 6.743 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.532 8.205 5.299 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.227 8.902 6.530 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.920 7.341 6.137 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.073 6.792 9.655 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.462 7.956 8.365 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.178 6.245 7.964 1.00 0.00 H new ATOM 174 N GLN A 14 0.758 6.583 2.918 1.00 0.00 N ATOM 175 CA GLN A 14 0.534 6.863 1.504 1.00 0.00 C ATOM 176 C GLN A 14 -0.222 5.721 0.832 1.00 0.00 C ATOM 177 O GLN A 14 -1.375 5.880 0.431 1.00 0.00 O ATOM 178 CB GLN A 14 1.869 7.094 0.792 1.00 0.00 C ATOM 179 CG GLN A 14 1.797 8.138 -0.311 1.00 0.00 C ATOM 180 CD GLN A 14 3.115 8.857 -0.518 1.00 0.00 C ATOM 181 OE1 GLN A 14 3.910 8.485 -1.381 1.00 0.00 O ATOM 182 NE2 GLN A 14 3.354 9.895 0.275 1.00 0.00 N ATOM 0 H GLN A 14 1.740 6.561 3.194 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.072 7.766 1.431 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.614 7.403 1.525 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.213 6.151 0.367 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.499 7.657 -1.243 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.024 8.867 -0.067 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.667 10.169 0.977 1.00 0.00 H new ATOM 0 HE22 GLN A 14 4.225 10.418 0.182 1.00 0.00 H new ATOM 191 N CYS A 15 0.434 4.572 0.711 1.00 0.00 N ATOM 192 CA CYS A 15 -0.177 3.404 0.086 1.00 0.00 C ATOM 193 C CYS A 15 -1.459 2.999 0.809 1.00 0.00 C ATOM 194 O CYS A 15 -2.327 2.342 0.232 1.00 0.00 O ATOM 195 CB CYS A 15 0.809 2.234 0.071 1.00 0.00 C ATOM 196 SG CYS A 15 1.023 1.462 -1.566 1.00 0.00 S ATOM 0 H CYS A 15 1.389 4.424 1.037 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.434 3.668 -0.940 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.778 2.585 0.425 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.468 1.476 0.776 1.00 0.00 H new ATOM 201 N HIS A 16 -1.574 3.391 2.075 1.00 0.00 N ATOM 202 CA HIS A 16 -2.751 3.065 2.872 1.00 0.00 C ATOM 203 C HIS A 16 -3.894 4.034 2.584 1.00 0.00 C ATOM 204 O HIS A 16 -5.055 3.631 2.496 1.00 0.00 O ATOM 205 CB HIS A 16 -2.406 3.094 4.362 1.00 0.00 C ATOM 206 CG HIS A 16 -3.525 2.634 5.244 1.00 0.00 C ATOM 207 ND1 HIS A 16 -4.213 3.282 6.214 1.00 0.00 N flip ATOM 208 CD2 HIS A 16 -4.058 1.363 5.184 1.00 0.00 C flip ATOM 209 CE1 HIS A 16 -5.138 2.401 6.715 1.00 0.00 C flip ATOM 210 NE2 HIS A 16 -5.025 1.251 6.077 1.00 0.00 N flip ATOM 0 H HIS A 16 -0.867 3.934 2.570 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.075 2.061 2.599 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.534 2.464 4.537 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.127 4.110 4.642 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -4.070 4.246 6.516 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.735 0.582 4.512 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.844 2.614 7.504 1.00 0.00 H new ATOM 219 N ASN A 17 -3.560 5.311 2.441 1.00 0.00 N ATOM 220 CA ASN A 17 -4.558 6.339 2.166 1.00 0.00 C ATOM 221 C ASN A 17 -5.261 6.076 0.837 1.00 0.00 C ATOM 222 O ASN A 17 -6.481 5.927 0.788 1.00 0.00 O ATOM 223 CB ASN A 17 -3.906 7.723 2.144 1.00 0.00 C ATOM 224 CG ASN A 17 -3.606 8.242 3.536 1.00 0.00 C ATOM 225 OD1 ASN A 17 -2.474 8.619 3.840 1.00 0.00 O ATOM 226 ND2 ASN A 17 -4.621 8.266 4.391 1.00 0.00 N ATOM 0 H ASN A 17 -2.604 5.660 2.511 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.301 6.307 2.963 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.981 7.677 1.569 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.565 8.424 1.632 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.479 8.606 5.342 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.543 7.944 4.097 1.00 0.00 H new ATOM 233 N HIS A 18 -4.481 6.023 -0.238 1.00 0.00 N ATOM 234 CA HIS A 18 -5.027 5.779 -1.570 1.00 0.00 C ATOM 235 C HIS A 18 -5.841 4.490 -1.601 1.00 0.00 C ATOM 236 O HIS A 18 -6.903 4.429 -2.219 1.00 0.00 O ATOM 237 CB HIS A 18 -3.896 5.705 -2.598 1.00 0.00 C ATOM 238 CG HIS A 18 -4.376 5.681 -4.015 1.00 0.00 C ATOM 239 ND1 HIS A 18 -4.862 4.544 -4.627 1.00 0.00 N ATOM 240 CD2 HIS A 18 -4.443 6.663 -4.945 1.00 0.00 C ATOM 241 CE1 HIS A 18 -5.206 4.828 -5.870 1.00 0.00 C ATOM 242 NE2 HIS A 18 -4.962 6.107 -6.088 1.00 0.00 N ATOM 0 H HIS A 18 -3.469 6.146 -0.214 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.688 6.608 -1.821 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.235 6.561 -2.461 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.302 4.811 -2.409 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.144 7.692 -4.812 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.617 4.132 -6.586 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.132 6.602 -6.964 1.00 0.00 H new ATOM 251 N CYS A 19 -5.335 3.463 -0.927 1.00 0.00 N ATOM 252 CA CYS A 19 -6.012 2.173 -0.873 1.00 0.00 C ATOM 253 C CYS A 19 -7.410 2.313 -0.279 1.00 0.00 C ATOM 254 O CYS A 19 -8.365 1.706 -0.765 1.00 0.00 O ATOM 255 CB CYS A 19 -5.192 1.182 -0.044 1.00 0.00 C ATOM 256 SG CYS A 19 -5.801 -0.532 -0.120 1.00 0.00 S ATOM 0 H CYS A 19 -4.457 3.499 -0.410 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.107 1.798 -1.892 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.158 1.205 -0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.189 1.510 0.996 1.00 0.00 H new ATOM 261 N LYS A 20 -7.524 3.114 0.775 1.00 0.00 N ATOM 262 CA LYS A 20 -8.805 3.332 1.437 1.00 0.00 C ATOM 263 C LYS A 20 -9.826 3.926 0.470 1.00 0.00 C ATOM 264 O LYS A 20 -10.986 3.515 0.446 1.00 0.00 O ATOM 265 CB LYS A 20 -8.630 4.257 2.643 1.00 0.00 C ATOM 266 CG LYS A 20 -7.845 3.627 3.782 1.00 0.00 C ATOM 267 CD LYS A 20 -8.761 2.894 4.750 1.00 0.00 C ATOM 268 CE LYS A 20 -9.193 3.791 5.899 1.00 0.00 C ATOM 269 NZ LYS A 20 -8.510 3.428 7.173 1.00 0.00 N ATOM 0 H LYS A 20 -6.744 3.624 1.190 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.176 2.366 1.779 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.123 5.167 2.322 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.613 4.553 3.010 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.109 2.932 3.378 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.293 4.400 4.316 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.641 2.534 4.217 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.247 2.017 5.145 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.973 4.829 5.652 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.272 3.717 6.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.939 3.956 7.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.614 2.407 7.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.500 3.667 7.106 1.00 0.00 H new ATOM 283 N SER A 21 -9.385 4.896 -0.325 1.00 0.00 N ATOM 284 CA SER A 21 -10.260 5.547 -1.294 1.00 0.00 C ATOM 285 C SER A 21 -10.870 4.531 -2.257 1.00 0.00 C ATOM 286 O SER A 21 -11.913 4.782 -2.860 1.00 0.00 O ATOM 287 CB SER A 21 -9.485 6.608 -2.080 1.00 0.00 C ATOM 288 OG SER A 21 -8.439 7.158 -1.299 1.00 0.00 O ATOM 0 H SER A 21 -8.428 5.248 -0.317 1.00 0.00 H new ATOM 0 HA SER A 21 -11.070 6.027 -0.744 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.072 6.164 -2.986 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.164 7.401 -2.394 1.00 0.00 H new ATOM 0 HG SER A 21 -7.958 7.832 -1.824 1.00 0.00 H new ATOM 294 N ILE A 22 -10.213 3.384 -2.396 1.00 0.00 N ATOM 295 CA ILE A 22 -10.693 2.332 -3.286 1.00 0.00 C ATOM 296 C ILE A 22 -12.041 1.789 -2.814 1.00 0.00 C ATOM 297 O ILE A 22 -12.440 2.009 -1.672 1.00 0.00 O ATOM 298 CB ILE A 22 -9.679 1.175 -3.383 1.00 0.00 C ATOM 299 CG1 ILE A 22 -8.281 1.716 -3.690 1.00 0.00 C ATOM 300 CG2 ILE A 22 -10.111 0.178 -4.448 1.00 0.00 C ATOM 301 CD1 ILE A 22 -7.228 0.637 -3.817 1.00 0.00 C ATOM 0 H ILE A 22 -9.348 3.159 -1.905 1.00 0.00 H new ATOM 0 HA ILE A 22 -10.814 2.776 -4.274 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.647 0.660 -2.423 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.317 2.287 -4.618 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.987 2.408 -2.901 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.384 -0.633 -4.504 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.089 -0.229 -4.191 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -10.170 0.680 -5.414 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.263 1.094 -4.035 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.163 0.080 -2.882 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.499 -0.042 -4.626 1.00 0.00 H new ATOM 313 N LYS A 23 -12.741 1.093 -3.709 1.00 0.00 N ATOM 314 CA LYS A 23 -14.055 0.521 -3.407 1.00 0.00 C ATOM 315 C LYS A 23 -14.098 -0.142 -2.029 1.00 0.00 C ATOM 316 O LYS A 23 -13.843 -1.338 -1.896 1.00 0.00 O ATOM 317 CB LYS A 23 -14.444 -0.495 -4.483 1.00 0.00 C ATOM 318 CG LYS A 23 -15.350 0.076 -5.560 1.00 0.00 C ATOM 319 CD LYS A 23 -16.808 0.062 -5.126 1.00 0.00 C ATOM 320 CE LYS A 23 -17.482 -1.253 -5.481 1.00 0.00 C ATOM 321 NZ LYS A 23 -17.556 -2.173 -4.312 1.00 0.00 N ATOM 0 H LYS A 23 -12.417 0.910 -4.659 1.00 0.00 H new ATOM 0 HA LYS A 23 -14.770 1.343 -3.397 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.538 -0.882 -4.950 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -14.944 -1.340 -4.009 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -15.047 1.098 -5.788 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.236 -0.502 -6.477 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -16.870 0.225 -4.050 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -17.339 0.885 -5.604 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -18.488 -1.057 -5.853 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -16.932 -1.736 -6.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -17.164 -3.100 -4.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -17.008 -1.776 -3.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -18.548 -2.286 -4.022 1.00 0.00 H new ATOM 335 N GLY A 24 -14.446 0.644 -1.014 1.00 0.00 N ATOM 336 CA GLY A 24 -14.545 0.132 0.344 1.00 0.00 C ATOM 337 C GLY A 24 -13.393 -0.774 0.750 1.00 0.00 C ATOM 338 O GLY A 24 -13.557 -1.635 1.613 1.00 0.00 O ATOM 0 H GLY A 24 -14.663 1.636 -1.109 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -14.593 0.973 1.036 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.480 -0.419 0.446 1.00 0.00 H new ATOM 342 N TYR A 25 -12.226 -0.581 0.142 1.00 0.00 N ATOM 343 CA TYR A 25 -11.059 -1.396 0.470 1.00 0.00 C ATOM 344 C TYR A 25 -10.739 -1.301 1.960 1.00 0.00 C ATOM 345 O TYR A 25 -11.151 -0.358 2.634 1.00 0.00 O ATOM 346 CB TYR A 25 -9.848 -0.955 -0.354 1.00 0.00 C ATOM 347 CG TYR A 25 -9.724 -1.664 -1.687 1.00 0.00 C ATOM 348 CD1 TYR A 25 -10.836 -2.218 -2.309 1.00 0.00 C ATOM 349 CD2 TYR A 25 -8.495 -1.775 -2.322 1.00 0.00 C ATOM 350 CE1 TYR A 25 -10.724 -2.864 -3.526 1.00 0.00 C ATOM 351 CE2 TYR A 25 -8.374 -2.417 -3.538 1.00 0.00 C ATOM 352 CZ TYR A 25 -9.491 -2.961 -4.136 1.00 0.00 C ATOM 353 OH TYR A 25 -9.374 -3.601 -5.349 1.00 0.00 O ATOM 0 H TYR A 25 -12.063 0.126 -0.575 1.00 0.00 H new ATOM 0 HA TYR A 25 -11.290 -2.433 0.227 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.911 0.119 -0.529 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.942 -1.131 0.226 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -11.803 -2.143 -1.834 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.617 -1.351 -1.856 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -11.598 -3.290 -3.997 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.410 -2.493 -4.018 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.439 -3.580 -5.641 1.00 0.00 H new ATOM 363 N LYS A 26 -10.006 -2.287 2.468 1.00 0.00 N ATOM 364 CA LYS A 26 -9.636 -2.314 3.879 1.00 0.00 C ATOM 365 C LYS A 26 -8.183 -1.891 4.073 1.00 0.00 C ATOM 366 O LYS A 26 -7.483 -2.421 4.934 1.00 0.00 O ATOM 367 CB LYS A 26 -9.853 -3.713 4.457 1.00 0.00 C ATOM 368 CG LYS A 26 -9.914 -3.741 5.976 1.00 0.00 C ATOM 369 CD LYS A 26 -10.236 -5.132 6.496 1.00 0.00 C ATOM 370 CE LYS A 26 -9.107 -6.108 6.209 1.00 0.00 C ATOM 371 NZ LYS A 26 -7.807 -5.628 6.752 1.00 0.00 N ATOM 0 H LYS A 26 -9.657 -3.077 1.925 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.273 -1.605 4.408 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.780 -4.123 4.057 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -9.046 -4.365 4.122 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.959 -3.411 6.385 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.671 -3.038 6.324 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.416 -5.088 7.570 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -11.155 -5.491 6.033 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.346 -7.078 6.644 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.019 -6.255 5.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.131 -6.417 6.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.433 -4.874 6.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.948 -5.257 7.713 1.00 0.00 H new ATOM 385 N GLY A 27 -7.738 -0.933 3.267 1.00 0.00 N ATOM 386 CA GLY A 27 -6.371 -0.457 3.368 1.00 0.00 C ATOM 387 C GLY A 27 -5.367 -1.479 2.875 1.00 0.00 C ATOM 388 O GLY A 27 -5.622 -2.681 2.921 1.00 0.00 O ATOM 0 H GLY A 27 -8.299 -0.478 2.546 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.265 0.461 2.790 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.152 -0.207 4.406 1.00 0.00 H new ATOM 392 N GLY A 28 -4.222 -0.999 2.403 1.00 0.00 N ATOM 393 CA GLY A 28 -3.194 -1.895 1.903 1.00 0.00 C ATOM 394 C GLY A 28 -1.905 -1.800 2.694 1.00 0.00 C ATOM 395 O GLY A 28 -1.865 -1.186 3.759 1.00 0.00 O ATOM 0 H GLY A 28 -3.987 -0.008 2.357 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.562 -2.920 1.937 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.992 -1.663 0.857 1.00 0.00 H new ATOM 399 N TYR A 29 -0.848 -2.413 2.170 1.00 0.00 N ATOM 400 CA TYR A 29 0.450 -2.397 2.832 1.00 0.00 C ATOM 401 C TYR A 29 1.530 -2.987 1.927 1.00 0.00 C ATOM 402 O TYR A 29 1.230 -3.622 0.917 1.00 0.00 O ATOM 403 CB TYR A 29 0.383 -3.174 4.154 1.00 0.00 C ATOM 404 CG TYR A 29 0.390 -4.683 3.996 1.00 0.00 C ATOM 405 CD1 TYR A 29 -0.139 -5.293 2.864 1.00 0.00 C ATOM 406 CD2 TYR A 29 0.927 -5.496 4.986 1.00 0.00 C ATOM 407 CE1 TYR A 29 -0.133 -6.668 2.724 1.00 0.00 C ATOM 408 CE2 TYR A 29 0.938 -6.872 4.853 1.00 0.00 C ATOM 409 CZ TYR A 29 0.407 -7.452 3.722 1.00 0.00 C ATOM 410 OH TYR A 29 0.415 -8.822 3.585 1.00 0.00 O ATOM 0 H TYR A 29 -0.866 -2.927 1.289 1.00 0.00 H new ATOM 0 HA TYR A 29 0.711 -1.360 3.045 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.229 -2.882 4.776 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.521 -2.881 4.688 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.562 -4.682 2.081 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.343 -5.045 5.875 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.549 -7.126 1.838 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.361 -7.489 5.632 1.00 0.00 H new ATOM 0 HH TYR A 29 0.831 -9.227 4.374 1.00 0.00 H new ATOM 420 N CYS A 30 2.788 -2.772 2.300 1.00 0.00 N ATOM 421 CA CYS A 30 3.911 -3.284 1.523 1.00 0.00 C ATOM 422 C CYS A 30 4.002 -4.804 1.631 1.00 0.00 C ATOM 423 O CYS A 30 3.971 -5.362 2.727 1.00 0.00 O ATOM 424 CB CYS A 30 5.220 -2.643 1.993 1.00 0.00 C ATOM 425 SG CYS A 30 6.104 -1.720 0.694 1.00 0.00 S ATOM 0 H CYS A 30 3.055 -2.248 3.133 1.00 0.00 H new ATOM 0 HA CYS A 30 3.745 -3.024 0.477 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.005 -1.968 2.821 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.876 -3.423 2.380 1.00 0.00 H new ATOM 430 N ALA A 31 4.112 -5.465 0.483 1.00 0.00 N ATOM 431 CA ALA A 31 4.206 -6.920 0.443 1.00 0.00 C ATOM 432 C ALA A 31 5.436 -7.369 -0.338 1.00 0.00 C ATOM 433 O ALA A 31 6.141 -6.552 -0.930 1.00 0.00 O ATOM 434 CB ALA A 31 2.946 -7.510 -0.172 1.00 0.00 C ATOM 0 H ALA A 31 4.138 -5.016 -0.432 1.00 0.00 H new ATOM 0 HA ALA A 31 4.305 -7.283 1.466 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.028 -8.597 -0.197 1.00 0.00 H new ATOM 0 HB2 ALA A 31 2.081 -7.225 0.427 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.825 -7.132 -1.187 1.00 0.00 H new ATOM 440 N LYS A 32 5.687 -8.675 -0.336 1.00 0.00 N ATOM 441 CA LYS A 32 6.832 -9.234 -1.045 1.00 0.00 C ATOM 442 C LYS A 32 8.140 -8.659 -0.511 1.00 0.00 C ATOM 443 O LYS A 32 9.091 -8.448 -1.263 1.00 0.00 O ATOM 444 CB LYS A 32 6.709 -8.958 -2.546 1.00 0.00 C ATOM 445 CG LYS A 32 6.666 -10.220 -3.394 1.00 0.00 C ATOM 446 CD LYS A 32 5.296 -10.876 -3.348 1.00 0.00 C ATOM 447 CE LYS A 32 4.387 -10.345 -4.445 1.00 0.00 C ATOM 448 NZ LYS A 32 3.255 -11.270 -4.724 1.00 0.00 N ATOM 0 H LYS A 32 5.113 -9.365 0.149 1.00 0.00 H new ATOM 0 HA LYS A 32 6.841 -10.311 -0.880 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.805 -8.377 -2.728 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.552 -8.344 -2.865 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.919 -9.975 -4.426 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.419 -10.923 -3.040 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.404 -11.955 -3.455 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.838 -10.696 -2.375 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.996 -9.371 -4.152 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.967 -10.195 -5.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.659 -10.872 -5.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.627 -12.192 -5.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.687 -11.393 -3.862 1.00 0.00 H new ATOM 462 N GLY A 33 8.181 -8.407 0.794 1.00 0.00 N ATOM 463 CA GLY A 33 9.378 -7.859 1.405 1.00 0.00 C ATOM 464 C GLY A 33 9.325 -6.350 1.539 1.00 0.00 C ATOM 465 O GLY A 33 10.048 -5.768 2.349 1.00 0.00 O ATOM 0 H GLY A 33 7.408 -8.572 1.438 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.514 -8.303 2.391 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.246 -8.137 0.808 1.00 0.00 H new ATOM 469 N GLY A 34 8.468 -5.713 0.746 1.00 0.00 N ATOM 470 CA GLY A 34 8.343 -4.268 0.800 1.00 0.00 C ATOM 471 C GLY A 34 8.531 -3.604 -0.553 1.00 0.00 C ATOM 472 O GLY A 34 8.599 -2.378 -0.642 1.00 0.00 O ATOM 0 H GLY A 34 7.859 -6.171 0.068 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.360 -4.009 1.192 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.080 -3.871 1.499 1.00 0.00 H new ATOM 476 N PHE A 35 8.615 -4.408 -1.609 1.00 0.00 N ATOM 477 CA PHE A 35 8.794 -3.880 -2.958 1.00 0.00 C ATOM 478 C PHE A 35 7.471 -3.847 -3.724 1.00 0.00 C ATOM 479 O PHE A 35 7.430 -3.436 -4.885 1.00 0.00 O ATOM 480 CB PHE A 35 9.820 -4.721 -3.722 1.00 0.00 C ATOM 481 CG PHE A 35 11.174 -4.077 -3.812 1.00 0.00 C ATOM 482 CD1 PHE A 35 11.328 -2.836 -4.409 1.00 0.00 C ATOM 483 CD2 PHE A 35 12.294 -4.713 -3.299 1.00 0.00 C ATOM 484 CE1 PHE A 35 12.573 -2.242 -4.494 1.00 0.00 C ATOM 485 CE2 PHE A 35 13.541 -4.124 -3.381 1.00 0.00 C ATOM 486 CZ PHE A 35 13.681 -2.887 -3.979 1.00 0.00 C ATOM 0 H PHE A 35 8.562 -5.425 -1.557 1.00 0.00 H new ATOM 0 HA PHE A 35 9.159 -2.857 -2.871 1.00 0.00 H new ATOM 0 HB2 PHE A 35 9.919 -5.691 -3.234 1.00 0.00 H new ATOM 0 HB3 PHE A 35 9.447 -4.908 -4.729 1.00 0.00 H new ATOM 0 HD1 PHE A 35 10.465 -2.327 -4.813 1.00 0.00 H new ATOM 0 HD2 PHE A 35 12.190 -5.680 -2.830 1.00 0.00 H new ATOM 0 HE1 PHE A 35 12.680 -1.275 -4.962 1.00 0.00 H new ATOM 0 HE2 PHE A 35 14.406 -4.630 -2.978 1.00 0.00 H new ATOM 0 HZ PHE A 35 14.655 -2.425 -4.044 1.00 0.00 H new ATOM 496 N VAL A 36 6.392 -4.281 -3.077 1.00 0.00 N ATOM 497 CA VAL A 36 5.078 -4.298 -3.709 1.00 0.00 C ATOM 498 C VAL A 36 4.002 -3.773 -2.763 1.00 0.00 C ATOM 499 O VAL A 36 4.172 -3.789 -1.544 1.00 0.00 O ATOM 500 CB VAL A 36 4.696 -5.720 -4.166 1.00 0.00 C ATOM 501 CG1 VAL A 36 3.381 -5.706 -4.929 1.00 0.00 C ATOM 502 CG2 VAL A 36 5.805 -6.324 -5.012 1.00 0.00 C ATOM 0 H VAL A 36 6.403 -4.625 -2.117 1.00 0.00 H new ATOM 0 HA VAL A 36 5.138 -3.646 -4.580 1.00 0.00 H new ATOM 0 HB VAL A 36 4.565 -6.341 -3.280 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.131 -6.720 -5.242 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.591 -5.320 -4.285 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.477 -5.068 -5.808 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.518 -7.328 -5.326 1.00 0.00 H new ATOM 0 HG22 VAL A 36 5.971 -5.702 -5.892 1.00 0.00 H new ATOM 0 HG23 VAL A 36 6.723 -6.376 -4.426 1.00 0.00 H new ATOM 512 N CYS A 37 2.893 -3.315 -3.335 1.00 0.00 N ATOM 513 CA CYS A 37 1.784 -2.788 -2.546 1.00 0.00 C ATOM 514 C CYS A 37 0.468 -3.443 -2.954 1.00 0.00 C ATOM 515 O CYS A 37 -0.087 -3.137 -4.009 1.00 0.00 O ATOM 516 CB CYS A 37 1.687 -1.269 -2.710 1.00 0.00 C ATOM 517 SG CYS A 37 1.862 -0.340 -1.152 1.00 0.00 S ATOM 0 H CYS A 37 2.738 -3.298 -4.343 1.00 0.00 H new ATOM 0 HA CYS A 37 1.974 -3.019 -1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.459 -0.939 -3.406 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.725 -1.024 -3.161 1.00 0.00 H new ATOM 522 N LYS A 38 -0.024 -4.346 -2.112 1.00 0.00 N ATOM 523 CA LYS A 38 -1.275 -5.043 -2.386 1.00 0.00 C ATOM 524 C LYS A 38 -2.389 -4.543 -1.472 1.00 0.00 C ATOM 525 O LYS A 38 -2.132 -4.090 -0.357 1.00 0.00 O ATOM 526 CB LYS A 38 -1.092 -6.552 -2.210 1.00 0.00 C ATOM 527 CG LYS A 38 0.196 -7.084 -2.816 1.00 0.00 C ATOM 528 CD LYS A 38 0.202 -6.938 -4.329 1.00 0.00 C ATOM 529 CE LYS A 38 -0.737 -7.935 -4.989 1.00 0.00 C ATOM 530 NZ LYS A 38 -1.310 -7.403 -6.257 1.00 0.00 N ATOM 0 H LYS A 38 0.424 -4.612 -1.235 1.00 0.00 H new ATOM 0 HA LYS A 38 -1.558 -4.837 -3.418 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.108 -6.790 -1.146 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.938 -7.068 -2.665 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.046 -6.548 -2.394 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.318 -8.134 -2.550 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.094 -5.924 -4.599 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.214 -7.086 -4.706 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -0.198 -8.860 -5.194 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.545 -8.183 -4.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -1.945 -8.113 -6.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.846 -6.534 -6.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.540 -7.191 -6.923 1.00 0.00 H new ATOM 544 N CYS A 39 -3.626 -4.631 -1.951 1.00 0.00 N ATOM 545 CA CYS A 39 -4.778 -4.189 -1.175 1.00 0.00 C ATOM 546 C CYS A 39 -5.786 -5.319 -1.002 1.00 0.00 C ATOM 547 O CYS A 39 -5.544 -6.450 -1.421 1.00 0.00 O ATOM 548 CB CYS A 39 -5.448 -2.992 -1.853 1.00 0.00 C ATOM 549 SG CYS A 39 -4.628 -1.399 -1.531 1.00 0.00 S ATOM 0 H CYS A 39 -3.856 -5.004 -2.872 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.425 -3.889 -0.189 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.473 -3.165 -2.929 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.483 -2.930 -1.516 1.00 0.00 H new ATOM 554 N TYR A 40 -6.918 -5.004 -0.379 1.00 0.00 N ATOM 555 CA TYR A 40 -7.964 -5.993 -0.147 1.00 0.00 C ATOM 556 C TYR A 40 -9.270 -5.569 -0.811 1.00 0.00 C ATOM 557 O TYR A 40 -9.956 -4.685 -0.256 1.00 0.00 O ATOM 558 CB TYR A 40 -8.183 -6.190 1.354 1.00 0.00 C ATOM 559 CG TYR A 40 -6.907 -6.447 2.127 1.00 0.00 C ATOM 560 CD1 TYR A 40 -5.923 -5.471 2.227 1.00 0.00 C ATOM 561 CD2 TYR A 40 -6.689 -7.666 2.756 1.00 0.00 C ATOM 562 CE1 TYR A 40 -4.757 -5.703 2.932 1.00 0.00 C ATOM 563 CE2 TYR A 40 -5.526 -7.906 3.463 1.00 0.00 C ATOM 564 CZ TYR A 40 -4.563 -6.922 3.548 1.00 0.00 C ATOM 565 OH TYR A 40 -3.405 -7.157 4.252 1.00 0.00 O ATOM 566 OXT TYR A 40 -9.595 -6.123 -1.882 1.00 0.00 O ATOM 0 H TYR A 40 -7.134 -4.072 -0.026 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.642 -6.936 -0.588 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -8.671 -5.304 1.760 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -8.864 -7.027 1.506 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -6.072 -4.516 1.746 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.441 -8.439 2.692 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -4.002 -4.934 3.000 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -5.372 -8.859 3.947 1.00 0.00 H new ATOM 0 HH TYR A 40 -2.631 -6.988 3.675 1.00 0.00 H new