USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 491 hydrogens (4 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 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LEU N :NH3+ 179:sc= 0.141 (180deg=0.137) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 170:sc=-0.00222 (180deg=-0.181) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0864 K(o=-0.086,f=-1.5) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0585) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -35:sc= 1.62 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.064 K(o=0.064,f=-5.8!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.112 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -1.8 K(o=-1.8,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.257 8.392 9.881 1.00 0.00 N ATOM 2 CA LEU A 1 -3.521 8.499 8.456 1.00 0.00 C ATOM 3 C LEU A 1 -2.316 7.967 7.678 1.00 0.00 C ATOM 4 O LEU A 1 -1.785 8.652 6.805 1.00 0.00 O ATOM 5 CB LEU A 1 -3.905 9.934 8.089 1.00 0.00 C ATOM 6 CG LEU A 1 -5.155 10.490 8.774 1.00 0.00 C ATOM 7 CD1 LEU A 1 -5.412 11.939 8.355 1.00 0.00 C ATOM 8 CD2 LEU A 1 -6.368 9.594 8.513 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.067 8.768 10.413 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.111 7.394 10.133 1.00 0.00 H new ATOM 0 H3 LEU A 1 -2.404 8.937 10.118 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.377 7.884 8.179 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -3.064 10.586 8.326 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -4.053 9.985 7.010 1.00 0.00 H new ATOM 0 HG LEU A 1 -4.982 10.492 9.850 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -6.306 12.310 8.856 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -4.558 12.555 8.634 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -5.556 11.986 7.276 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -7.243 10.012 9.011 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.554 9.537 7.440 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.172 8.595 8.901 1.00 0.00 H new ATOM 20 N LYS A 2 -1.921 6.750 8.021 1.00 0.00 N ATOM 21 CA LYS A 2 -0.789 6.118 7.365 1.00 0.00 C ATOM 22 C LYS A 2 -1.205 4.735 6.860 1.00 0.00 C ATOM 23 O LYS A 2 -1.622 3.883 7.644 1.00 0.00 O ATOM 24 CB LYS A 2 0.425 6.093 8.296 1.00 0.00 C ATOM 25 CG LYS A 2 0.837 7.511 8.698 1.00 0.00 C ATOM 26 CD LYS A 2 0.416 7.818 10.136 1.00 0.00 C ATOM 27 CE LYS A 2 0.603 9.302 10.458 1.00 0.00 C ATOM 28 NZ LYS A 2 0.187 9.587 11.849 1.00 0.00 N ATOM 0 H LYS A 2 -2.365 6.185 8.745 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.482 6.697 6.494 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.192 5.512 9.188 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.258 5.595 7.800 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.917 7.621 8.600 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.380 8.232 8.020 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.628 7.540 10.280 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.005 7.215 10.827 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.648 9.581 10.320 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.017 9.907 9.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.320 10.598 12.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.816 9.339 11.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.764 9.024 12.506 1.00 0.00 H new ATOM 42 N CYS A 3 -1.076 4.553 5.554 1.00 0.00 N ATOM 43 CA CYS A 3 -1.433 3.288 4.935 1.00 0.00 C ATOM 44 C CYS A 3 -0.146 2.589 4.494 1.00 0.00 C ATOM 45 O CYS A 3 0.853 3.245 4.204 1.00 0.00 O ATOM 46 CB CYS A 3 -2.405 3.483 3.770 1.00 0.00 C ATOM 47 SG CYS A 3 -3.839 4.559 4.138 1.00 0.00 S ATOM 0 H CYS A 3 -0.729 5.261 4.907 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.956 2.661 5.657 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.859 3.905 2.926 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.773 2.507 3.455 1.00 0.00 H new ATOM 52 N LYS A 4 -0.212 1.266 4.457 1.00 0.00 N ATOM 53 CA LYS A 4 0.936 0.471 4.056 1.00 0.00 C ATOM 54 C LYS A 4 0.763 0.031 2.601 1.00 0.00 C ATOM 55 O LYS A 4 -0.350 0.030 2.077 1.00 0.00 O ATOM 56 CB LYS A 4 1.149 -0.691 5.028 1.00 0.00 C ATOM 57 CG LYS A 4 2.076 -0.284 6.175 1.00 0.00 C ATOM 58 CD LYS A 4 2.598 -1.513 6.922 1.00 0.00 C ATOM 59 CE LYS A 4 3.676 -1.123 7.935 1.00 0.00 C ATOM 60 NZ LYS A 4 3.130 -0.178 8.935 1.00 0.00 N ATOM 0 H LYS A 4 -1.042 0.725 4.698 1.00 0.00 H new ATOM 0 HA LYS A 4 1.847 1.067 4.103 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.189 -1.015 5.429 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.575 -1.541 4.496 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.915 0.291 5.783 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.540 0.366 6.867 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.774 -2.008 7.435 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.006 -2.230 6.209 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.052 -2.015 8.436 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.521 -0.667 7.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.816 -0.055 9.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.950 0.741 8.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.240 -0.555 9.319 1.00 0.00 H new ATOM 74 N LYS A 5 1.881 -0.332 1.989 1.00 0.00 N ATOM 75 CA LYS A 5 1.867 -0.773 0.604 1.00 0.00 C ATOM 76 C LYS A 5 2.248 -2.253 0.541 1.00 0.00 C ATOM 77 O LYS A 5 2.333 -2.920 1.571 1.00 0.00 O ATOM 78 CB LYS A 5 2.757 0.129 -0.254 1.00 0.00 C ATOM 79 CG LYS A 5 2.380 1.601 -0.076 1.00 0.00 C ATOM 80 CD LYS A 5 2.796 2.424 -1.297 1.00 0.00 C ATOM 81 CE LYS A 5 1.736 2.345 -2.398 1.00 0.00 C ATOM 82 NZ LYS A 5 2.138 3.164 -3.564 1.00 0.00 N ATOM 0 H LYS A 5 2.802 -0.330 2.427 1.00 0.00 H new ATOM 0 HA LYS A 5 0.865 -0.684 0.185 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.802 -0.018 0.020 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.660 -0.151 -1.303 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.304 1.689 0.077 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.863 1.999 0.817 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.946 3.464 -1.005 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.750 2.059 -1.678 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.598 1.308 -2.705 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.777 2.694 -2.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.408 3.099 -4.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.247 4.156 -3.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.042 2.813 -3.940 1.00 0.00 H new ATOM 96 N LEU A 6 2.466 -2.723 -0.678 1.00 0.00 N ATOM 97 CA LEU A 6 2.836 -4.113 -0.889 1.00 0.00 C ATOM 98 C LEU A 6 4.361 -4.227 -0.947 1.00 0.00 C ATOM 99 O LEU A 6 5.060 -3.218 -1.028 1.00 0.00 O ATOM 100 CB LEU A 6 2.130 -4.673 -2.125 1.00 0.00 C ATOM 101 CG LEU A 6 0.678 -5.113 -1.926 1.00 0.00 C ATOM 102 CD1 LEU A 6 -0.281 -4.206 -2.700 1.00 0.00 C ATOM 103 CD2 LEU A 6 0.496 -6.587 -2.294 1.00 0.00 C ATOM 0 H LEU A 6 2.394 -2.167 -1.530 1.00 0.00 H new ATOM 0 HA LEU A 6 2.502 -4.728 -0.053 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.155 -3.915 -2.908 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.701 -5.527 -2.489 1.00 0.00 H new ATOM 0 HG LEU A 6 0.433 -5.013 -0.869 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.306 -4.541 -2.541 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.176 -3.180 -2.348 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.045 -4.250 -3.763 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.545 -6.874 -2.143 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.766 -6.737 -3.339 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.137 -7.202 -1.662 1.00 0.00 H new ATOM 115 N VAL A 7 4.831 -5.465 -0.903 1.00 0.00 N ATOM 116 CA VAL A 7 6.260 -5.724 -0.950 1.00 0.00 C ATOM 117 C VAL A 7 6.914 -4.776 -1.957 1.00 0.00 C ATOM 118 O VAL A 7 6.380 -4.555 -3.043 1.00 0.00 O ATOM 119 CB VAL A 7 6.514 -7.200 -1.266 1.00 0.00 C ATOM 120 CG1 VAL A 7 5.929 -7.577 -2.628 1.00 0.00 C ATOM 121 CG2 VAL A 7 8.008 -7.525 -1.201 1.00 0.00 C ATOM 0 H VAL A 7 4.248 -6.299 -0.835 1.00 0.00 H new ATOM 0 HA VAL A 7 6.715 -5.530 0.021 1.00 0.00 H new ATOM 0 HB VAL A 7 6.008 -7.798 -0.508 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.123 -8.631 -2.828 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.853 -7.401 -2.623 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.393 -6.969 -3.404 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.161 -8.580 -1.429 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.545 -6.915 -1.927 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.383 -7.312 -0.200 1.00 0.00 H new ATOM 131 N PRO A 8 8.090 -4.227 -1.551 1.00 0.00 N ATOM 132 CA PRO A 8 8.652 -4.542 -0.248 1.00 0.00 C ATOM 133 C PRO A 8 7.890 -3.822 0.866 1.00 0.00 C ATOM 134 O PRO A 8 6.995 -3.022 0.596 1.00 0.00 O ATOM 135 CB PRO A 8 10.110 -4.123 -0.338 1.00 0.00 C ATOM 136 CG PRO A 8 10.198 -3.167 -1.517 1.00 0.00 C ATOM 137 CD PRO A 8 8.912 -3.295 -2.317 1.00 0.00 C ATOM 0 HA PRO A 8 8.570 -5.600 0.002 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.434 -3.638 0.583 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.756 -4.988 -0.488 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.331 -2.143 -1.169 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.060 -3.406 -2.139 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.417 -2.330 -2.428 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.106 -3.672 -3.321 1.00 0.00 H new ATOM 145 N LEU A 9 8.273 -4.131 2.097 1.00 0.00 N ATOM 146 CA LEU A 9 7.638 -3.524 3.253 1.00 0.00 C ATOM 147 C LEU A 9 7.944 -2.025 3.270 1.00 0.00 C ATOM 148 O LEU A 9 8.973 -1.604 3.797 1.00 0.00 O ATOM 149 CB LEU A 9 8.051 -4.250 4.535 1.00 0.00 C ATOM 150 CG LEU A 9 7.087 -4.126 5.717 1.00 0.00 C ATOM 151 CD1 LEU A 9 6.823 -2.658 6.057 1.00 0.00 C ATOM 152 CD2 LEU A 9 5.792 -4.895 5.451 1.00 0.00 C ATOM 0 H LEU A 9 9.016 -4.794 2.318 1.00 0.00 H new ATOM 0 HA LEU A 9 6.555 -3.628 3.190 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.178 -5.308 4.305 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.025 -3.872 4.845 1.00 0.00 H new ATOM 0 HG LEU A 9 7.556 -4.579 6.590 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.135 -2.598 6.900 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.762 -2.171 6.319 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.384 -2.158 5.194 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.125 -4.791 6.306 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.307 -4.494 4.561 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.020 -5.949 5.296 1.00 0.00 H new ATOM 164 N PHE A 10 7.033 -1.260 2.687 1.00 0.00 N ATOM 165 CA PHE A 10 7.193 0.183 2.628 1.00 0.00 C ATOM 166 C PHE A 10 5.905 0.895 3.046 1.00 0.00 C ATOM 167 O PHE A 10 4.832 0.604 2.520 1.00 0.00 O ATOM 168 CB PHE A 10 7.510 0.539 1.175 1.00 0.00 C ATOM 169 CG PHE A 10 7.450 2.038 0.874 1.00 0.00 C ATOM 170 CD1 PHE A 10 8.226 2.904 1.580 1.00 0.00 C ATOM 171 CD2 PHE A 10 6.622 2.504 -0.099 1.00 0.00 C ATOM 172 CE1 PHE A 10 8.171 4.295 1.301 1.00 0.00 C ATOM 173 CE2 PHE A 10 6.567 3.895 -0.378 1.00 0.00 C ATOM 174 CZ PHE A 10 7.343 4.761 0.328 1.00 0.00 C ATOM 0 H PHE A 10 6.181 -1.613 2.251 1.00 0.00 H new ATOM 0 HA PHE A 10 7.986 0.497 3.306 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.506 0.169 0.930 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.808 0.020 0.523 1.00 0.00 H new ATOM 0 HD1 PHE A 10 8.884 2.534 2.352 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.006 1.816 -0.659 1.00 0.00 H new ATOM 0 HE1 PHE A 10 8.787 4.983 1.861 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.909 4.265 -1.150 1.00 0.00 H new ATOM 0 HZ PHE A 10 7.302 5.819 0.116 1.00 0.00 H new ATOM 184 N SER A 11 6.054 1.814 3.989 1.00 0.00 N ATOM 185 CA SER A 11 4.916 2.570 4.484 1.00 0.00 C ATOM 186 C SER A 11 4.805 3.899 3.734 1.00 0.00 C ATOM 187 O SER A 11 5.813 4.548 3.461 1.00 0.00 O ATOM 188 CB SER A 11 5.031 2.817 5.989 1.00 0.00 C ATOM 189 OG SER A 11 6.202 3.559 6.320 1.00 0.00 O ATOM 0 H SER A 11 6.946 2.052 4.423 1.00 0.00 H new ATOM 0 HA SER A 11 4.014 1.984 4.308 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.150 3.356 6.336 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.047 1.861 6.513 1.00 0.00 H new ATOM 0 HG SER A 11 6.238 3.698 7.289 1.00 0.00 H new ATOM 195 N LYS A 12 3.570 4.265 3.423 1.00 0.00 N ATOM 196 CA LYS A 12 3.314 5.506 2.711 1.00 0.00 C ATOM 197 C LYS A 12 2.233 6.298 3.448 1.00 0.00 C ATOM 198 O LYS A 12 1.150 5.778 3.715 1.00 0.00 O ATOM 199 CB LYS A 12 2.977 5.222 1.246 1.00 0.00 C ATOM 200 CG LYS A 12 2.712 6.521 0.483 1.00 0.00 C ATOM 201 CD LYS A 12 4.022 7.167 0.026 1.00 0.00 C ATOM 202 CE LYS A 12 4.348 6.783 -1.418 1.00 0.00 C ATOM 203 NZ LYS A 12 3.596 7.638 -2.364 1.00 0.00 N ATOM 0 H LYS A 12 2.736 3.724 3.651 1.00 0.00 H new ATOM 0 HA LYS A 12 4.209 6.128 2.694 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.800 4.682 0.778 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.100 4.577 1.189 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.082 6.316 -0.383 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.163 7.215 1.119 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.945 8.251 0.109 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.834 6.853 0.682 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.418 6.888 -1.596 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.098 5.736 -1.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.829 7.364 -3.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.575 7.518 -2.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.855 8.634 -2.213 1.00 0.00 H new ATOM 217 N THR A 13 2.563 7.544 3.756 1.00 0.00 N ATOM 218 CA THR A 13 1.634 8.413 4.457 1.00 0.00 C ATOM 219 C THR A 13 0.651 9.049 3.471 1.00 0.00 C ATOM 220 O THR A 13 1.058 9.574 2.436 1.00 0.00 O ATOM 221 CB THR A 13 2.450 9.438 5.247 1.00 0.00 C ATOM 222 OG1 THR A 13 3.046 8.675 6.292 1.00 0.00 O ATOM 223 CG2 THR A 13 1.567 10.449 5.981 1.00 0.00 C ATOM 0 H THR A 13 3.461 7.972 3.533 1.00 0.00 H new ATOM 0 HA THR A 13 1.021 7.851 5.162 1.00 0.00 H new ATOM 0 HB THR A 13 3.122 9.967 4.571 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.595 9.262 6.853 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.196 11.153 6.526 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.957 10.991 5.259 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.919 9.924 6.682 1.00 0.00 H new ATOM 231 N CYS A 14 -0.623 8.980 3.827 1.00 0.00 N ATOM 232 CA CYS A 14 -1.666 9.542 2.987 1.00 0.00 C ATOM 233 C CYS A 14 -1.573 11.068 3.060 1.00 0.00 C ATOM 234 O CYS A 14 -1.774 11.655 4.122 1.00 0.00 O ATOM 235 CB CYS A 14 -3.052 9.036 3.392 1.00 0.00 C ATOM 236 SG CYS A 14 -3.282 7.226 3.243 1.00 0.00 S ATOM 0 H CYS A 14 -0.957 8.543 4.686 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.519 9.219 1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.243 9.329 4.425 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.800 9.535 2.776 1.00 0.00 H new ATOM 241 N PRO A 15 -1.258 11.681 1.888 1.00 0.00 N ATOM 242 CA PRO A 15 -1.135 13.127 1.809 1.00 0.00 C ATOM 243 C PRO A 15 -2.511 13.796 1.830 1.00 0.00 C ATOM 244 O PRO A 15 -3.533 13.119 1.934 1.00 0.00 O ATOM 245 CB PRO A 15 -0.368 13.387 0.523 1.00 0.00 C ATOM 246 CG PRO A 15 -0.495 12.116 -0.302 1.00 0.00 C ATOM 247 CD PRO A 15 -1.012 11.017 0.611 1.00 0.00 C ATOM 0 HA PRO A 15 -0.609 13.552 2.664 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.781 14.243 -0.012 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.677 13.615 0.731 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.177 12.270 -1.138 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.470 11.838 -0.725 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.924 10.570 0.215 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.283 10.214 0.716 1.00 0.00 H new ATOM 255 N ALA A 16 -2.492 15.117 1.730 1.00 0.00 N ATOM 256 CA ALA A 16 -3.726 15.885 1.737 1.00 0.00 C ATOM 257 C ALA A 16 -4.637 15.389 0.613 1.00 0.00 C ATOM 258 O ALA A 16 -4.206 15.268 -0.533 1.00 0.00 O ATOM 259 CB ALA A 16 -3.400 17.375 1.608 1.00 0.00 C ATOM 0 H ALA A 16 -1.642 15.675 1.644 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.259 15.747 2.678 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.325 17.952 1.613 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.775 17.684 2.446 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.868 17.551 0.673 1.00 0.00 H new ATOM 265 N GLY A 17 -5.880 15.113 0.980 1.00 0.00 N ATOM 266 CA GLY A 17 -6.855 14.632 0.016 1.00 0.00 C ATOM 267 C GLY A 17 -7.283 13.199 0.338 1.00 0.00 C ATOM 268 O GLY A 17 -8.468 12.872 0.276 1.00 0.00 O ATOM 0 H GLY A 17 -6.234 15.213 1.931 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.728 15.285 0.019 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.430 14.672 -0.987 1.00 0.00 H new ATOM 272 N LYS A 18 -6.296 12.382 0.676 1.00 0.00 N ATOM 273 CA LYS A 18 -6.556 10.991 1.008 1.00 0.00 C ATOM 274 C LYS A 18 -6.422 10.799 2.520 1.00 0.00 C ATOM 275 O LYS A 18 -5.408 11.172 3.109 1.00 0.00 O ATOM 276 CB LYS A 18 -5.653 10.067 0.188 1.00 0.00 C ATOM 277 CG LYS A 18 -5.785 10.359 -1.308 1.00 0.00 C ATOM 278 CD LYS A 18 -4.579 11.149 -1.820 1.00 0.00 C ATOM 279 CE LYS A 18 -4.746 11.508 -3.298 1.00 0.00 C ATOM 280 NZ LYS A 18 -3.578 12.279 -3.780 1.00 0.00 N ATOM 0 H LYS A 18 -5.315 12.657 0.727 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.577 10.720 0.741 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.616 10.197 0.498 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.916 9.028 0.384 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.871 9.422 -1.859 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.699 10.923 -1.493 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.460 12.059 -1.232 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.671 10.561 -1.685 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.858 10.599 -3.889 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.656 12.092 -3.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.708 12.514 -4.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.489 13.156 -3.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.715 11.709 -3.667 1.00 0.00 H new ATOM 294 N ASN A 19 -7.459 10.218 3.105 1.00 0.00 N ATOM 295 CA ASN A 19 -7.469 9.971 4.537 1.00 0.00 C ATOM 296 C ASN A 19 -8.009 8.565 4.804 1.00 0.00 C ATOM 297 O ASN A 19 -8.309 8.217 5.945 1.00 0.00 O ATOM 298 CB ASN A 19 -8.375 10.970 5.261 1.00 0.00 C ATOM 299 CG ASN A 19 -7.820 12.392 5.152 1.00 0.00 C ATOM 300 OD1 ASN A 19 -6.623 12.615 5.071 1.00 0.00 O ATOM 301 ND2 ASN A 19 -8.754 13.338 5.153 1.00 0.00 N ATOM 0 H ASN A 19 -8.298 9.911 2.613 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.448 10.076 4.905 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.377 10.933 4.834 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.465 10.690 6.311 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.486 14.320 5.083 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.739 13.082 5.224 1.00 0.00 H new ATOM 308 N LEU A 20 -8.115 7.793 3.732 1.00 0.00 N ATOM 309 CA LEU A 20 -8.613 6.432 3.836 1.00 0.00 C ATOM 310 C LEU A 20 -7.644 5.483 3.127 1.00 0.00 C ATOM 311 O LEU A 20 -6.876 5.906 2.264 1.00 0.00 O ATOM 312 CB LEU A 20 -10.049 6.345 3.317 1.00 0.00 C ATOM 313 CG LEU A 20 -11.078 7.219 4.038 1.00 0.00 C ATOM 314 CD1 LEU A 20 -12.294 7.483 3.148 1.00 0.00 C ATOM 315 CD2 LEU A 20 -11.473 6.604 5.382 1.00 0.00 C ATOM 0 H LEU A 20 -7.864 8.084 2.787 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.657 6.122 4.880 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.049 6.615 2.261 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.375 5.307 3.381 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.619 8.185 4.248 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -13.009 8.106 3.685 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -11.976 7.995 2.240 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.764 6.536 2.884 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.205 7.244 5.874 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -11.906 5.617 5.217 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.589 6.511 6.013 1.00 0.00 H new ATOM 327 N CYS A 21 -7.712 4.219 3.518 1.00 0.00 N ATOM 328 CA CYS A 21 -6.851 3.207 2.930 1.00 0.00 C ATOM 329 C CYS A 21 -7.715 2.279 2.073 1.00 0.00 C ATOM 330 O CYS A 21 -8.805 1.885 2.484 1.00 0.00 O ATOM 331 CB CYS A 21 -6.072 2.437 3.999 1.00 0.00 C ATOM 332 SG CYS A 21 -5.167 3.486 5.194 1.00 0.00 S ATOM 0 H CYS A 21 -8.350 3.873 4.235 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.100 3.685 2.301 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.767 1.802 4.548 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.360 1.777 3.504 1.00 0.00 H new ATOM 337 N TYR A 22 -7.195 1.957 0.898 1.00 0.00 N ATOM 338 CA TYR A 22 -7.905 1.083 -0.020 1.00 0.00 C ATOM 339 C TYR A 22 -7.126 -0.212 -0.257 1.00 0.00 C ATOM 340 O TYR A 22 -5.902 -0.193 -0.372 1.00 0.00 O ATOM 341 CB TYR A 22 -8.006 1.851 -1.340 1.00 0.00 C ATOM 342 CG TYR A 22 -6.836 1.605 -2.295 1.00 0.00 C ATOM 343 CD1 TYR A 22 -6.713 0.389 -2.936 1.00 0.00 C ATOM 344 CD2 TYR A 22 -5.904 2.599 -2.514 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.612 0.158 -3.835 1.00 0.00 C ATOM 346 CE2 TYR A 22 -4.803 2.368 -3.413 1.00 0.00 C ATOM 347 CZ TYR A 22 -4.711 1.158 -4.029 1.00 0.00 C ATOM 348 OH TYR A 22 -3.671 0.940 -4.877 1.00 0.00 O ATOM 0 H TYR A 22 -6.290 2.286 0.561 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.881 0.814 0.384 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.934 1.573 -1.840 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.067 2.918 -1.124 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.442 -0.389 -2.763 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.000 3.550 -2.011 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.504 -0.788 -4.344 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.067 3.137 -3.594 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.109 1.742 -4.918 1.00 0.00 H new ATOM 358 N LYS A 23 -7.869 -1.308 -0.321 1.00 0.00 N ATOM 359 CA LYS A 23 -7.263 -2.610 -0.541 1.00 0.00 C ATOM 360 C LYS A 23 -8.153 -3.429 -1.479 1.00 0.00 C ATOM 361 O LYS A 23 -9.256 -3.825 -1.105 1.00 0.00 O ATOM 362 CB LYS A 23 -6.977 -3.301 0.794 1.00 0.00 C ATOM 363 CG LYS A 23 -8.146 -3.124 1.764 1.00 0.00 C ATOM 364 CD LYS A 23 -8.082 -4.155 2.893 1.00 0.00 C ATOM 365 CE LYS A 23 -8.792 -5.450 2.494 1.00 0.00 C ATOM 366 NZ LYS A 23 -8.659 -6.464 3.564 1.00 0.00 N ATOM 0 H LYS A 23 -8.884 -1.321 -0.224 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.295 -2.502 -1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.796 -4.363 0.627 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.069 -2.889 1.234 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.126 -2.118 2.184 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.088 -3.226 1.226 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.041 -4.367 3.138 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.544 -3.745 3.791 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.846 -5.250 2.303 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.367 -5.834 1.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.146 -7.337 3.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.652 -6.667 3.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.085 -6.101 4.441 1.00 0.00 H new ATOM 380 N MET A 24 -7.640 -3.659 -2.679 1.00 0.00 N ATOM 381 CA MET A 24 -8.374 -4.424 -3.672 1.00 0.00 C ATOM 382 C MET A 24 -7.805 -5.838 -3.807 1.00 0.00 C ATOM 383 O MET A 24 -6.596 -6.036 -3.704 1.00 0.00 O ATOM 384 CB MET A 24 -8.297 -3.712 -5.025 1.00 0.00 C ATOM 385 CG MET A 24 -9.017 -4.515 -6.109 1.00 0.00 C ATOM 386 SD MET A 24 -7.860 -5.584 -6.948 1.00 0.00 S ATOM 387 CE MET A 24 -7.195 -4.442 -8.147 1.00 0.00 C ATOM 0 H MET A 24 -6.725 -3.329 -2.986 1.00 0.00 H new ATOM 0 HA MET A 24 -9.412 -4.500 -3.349 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.744 -2.721 -4.944 1.00 0.00 H new ATOM 0 HB3 MET A 24 -7.254 -3.569 -5.306 1.00 0.00 H new ATOM 0 HG2 MET A 24 -9.815 -5.108 -5.663 1.00 0.00 H new ATOM 0 HG3 MET A 24 -9.484 -3.838 -6.825 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.451 -4.950 -8.760 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.999 -4.074 -8.784 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.728 -3.603 -7.631 1.00 0.00 H new ATOM 397 N PHE A 25 -8.705 -6.784 -4.034 1.00 0.00 N ATOM 398 CA PHE A 25 -8.307 -8.174 -4.183 1.00 0.00 C ATOM 399 C PHE A 25 -9.171 -8.882 -5.228 1.00 0.00 C ATOM 400 O PHE A 25 -10.222 -8.374 -5.617 1.00 0.00 O ATOM 401 CB PHE A 25 -8.517 -8.847 -2.825 1.00 0.00 C ATOM 402 CG PHE A 25 -9.814 -8.440 -2.122 1.00 0.00 C ATOM 403 CD1 PHE A 25 -9.880 -7.263 -1.444 1.00 0.00 C ATOM 404 CD2 PHE A 25 -10.901 -9.256 -2.176 1.00 0.00 C ATOM 405 CE1 PHE A 25 -11.083 -6.886 -0.792 1.00 0.00 C ATOM 406 CE2 PHE A 25 -12.104 -8.879 -1.524 1.00 0.00 C ATOM 407 CZ PHE A 25 -12.170 -7.702 -0.846 1.00 0.00 C ATOM 0 H PHE A 25 -9.707 -6.616 -4.118 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.269 -8.231 -4.510 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.514 -9.928 -2.963 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.674 -8.606 -2.177 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -9.017 -6.615 -1.402 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -10.849 -10.190 -2.715 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.135 -5.952 -0.253 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.967 -9.527 -1.566 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.086 -7.415 -0.350 1.00 0.00 H new ATOM 417 N MET A 26 -8.696 -10.043 -5.654 1.00 0.00 N ATOM 418 CA MET A 26 -9.412 -10.826 -6.647 1.00 0.00 C ATOM 419 C MET A 26 -10.391 -11.794 -5.980 1.00 0.00 C ATOM 420 O MET A 26 -10.022 -12.519 -5.058 1.00 0.00 O ATOM 421 CB MET A 26 -8.411 -11.615 -7.493 1.00 0.00 C ATOM 422 CG MET A 26 -7.950 -10.796 -8.701 1.00 0.00 C ATOM 423 SD MET A 26 -7.763 -9.082 -8.241 1.00 0.00 S ATOM 424 CE MET A 26 -7.090 -8.425 -9.758 1.00 0.00 C ATOM 0 H MET A 26 -7.824 -10.461 -5.330 1.00 0.00 H new ATOM 0 HA MET A 26 -9.979 -10.144 -7.280 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.549 -11.888 -6.884 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.869 -12.544 -7.832 1.00 0.00 H new ATOM 0 HG2 MET A 26 -7.003 -11.186 -9.075 1.00 0.00 H new ATOM 0 HG3 MET A 26 -8.675 -10.887 -9.510 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.912 -7.356 -9.644 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.150 -8.927 -9.986 1.00 0.00 H new ATOM 0 HE3 MET A 26 -7.797 -8.590 -10.571 1.00 0.00 H new ATOM 434 N VAL A 27 -11.621 -11.773 -6.472 1.00 0.00 N ATOM 435 CA VAL A 27 -12.657 -12.640 -5.935 1.00 0.00 C ATOM 436 C VAL A 27 -12.302 -14.098 -6.235 1.00 0.00 C ATOM 437 O VAL A 27 -12.901 -14.718 -7.112 1.00 0.00 O ATOM 438 CB VAL A 27 -14.022 -12.230 -6.491 1.00 0.00 C ATOM 439 CG1 VAL A 27 -14.376 -10.800 -6.077 1.00 0.00 C ATOM 440 CG2 VAL A 27 -14.065 -12.388 -8.012 1.00 0.00 C ATOM 0 H VAL A 27 -11.924 -11.170 -7.237 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.718 -12.537 -4.852 1.00 0.00 H new ATOM 0 HB VAL A 27 -14.771 -12.897 -6.064 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -15.351 -10.534 -6.485 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -14.408 -10.733 -4.990 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -13.622 -10.113 -6.461 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -15.046 -12.090 -8.381 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -13.300 -11.758 -8.465 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -13.880 -13.429 -8.275 1.00 0.00 H new ATOM 450 N ALA A 28 -11.329 -14.602 -5.491 1.00 0.00 N ATOM 451 CA ALA A 28 -10.887 -15.975 -5.667 1.00 0.00 C ATOM 452 C ALA A 28 -9.972 -16.365 -4.504 1.00 0.00 C ATOM 453 O ALA A 28 -10.072 -17.471 -3.975 1.00 0.00 O ATOM 454 CB ALA A 28 -10.197 -16.120 -7.025 1.00 0.00 C ATOM 0 H ALA A 28 -10.834 -14.084 -4.765 1.00 0.00 H new ATOM 0 HA ALA A 28 -11.738 -16.656 -5.660 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.866 -17.150 -7.157 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.897 -15.860 -7.819 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.336 -15.453 -7.069 1.00 0.00 H new ATOM 460 N ALA A 29 -9.102 -15.434 -4.140 1.00 0.00 N ATOM 461 CA ALA A 29 -8.170 -15.667 -3.049 1.00 0.00 C ATOM 462 C ALA A 29 -8.408 -14.628 -1.951 1.00 0.00 C ATOM 463 O ALA A 29 -7.673 -13.648 -1.849 1.00 0.00 O ATOM 464 CB ALA A 29 -6.737 -15.631 -3.585 1.00 0.00 C ATOM 0 H ALA A 29 -9.023 -14.518 -4.581 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.330 -16.652 -2.611 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.038 -15.806 -2.767 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.612 -16.406 -4.341 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.539 -14.656 -4.029 1.00 0.00 H new ATOM 470 N PRO A 30 -9.466 -14.887 -1.136 1.00 0.00 N ATOM 471 CA PRO A 30 -9.810 -13.986 -0.049 1.00 0.00 C ATOM 472 C PRO A 30 -8.831 -14.134 1.117 1.00 0.00 C ATOM 473 O PRO A 30 -9.235 -14.442 2.237 1.00 0.00 O ATOM 474 CB PRO A 30 -11.238 -14.348 0.325 1.00 0.00 C ATOM 475 CG PRO A 30 -11.478 -15.737 -0.244 1.00 0.00 C ATOM 476 CD PRO A 30 -10.358 -16.038 -1.227 1.00 0.00 C ATOM 0 HA PRO A 30 -9.741 -12.936 -0.335 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.372 -14.340 1.407 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.945 -13.629 -0.089 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -11.495 -16.479 0.554 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -12.446 -15.783 -0.743 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.841 -16.961 -0.967 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.742 -16.162 -2.239 1.00 0.00 H new ATOM 484 N HIS A 31 -7.561 -13.909 0.814 1.00 0.00 N ATOM 485 CA HIS A 31 -6.520 -14.013 1.823 1.00 0.00 C ATOM 486 C HIS A 31 -5.344 -13.112 1.443 1.00 0.00 C ATOM 487 O HIS A 31 -4.863 -12.333 2.264 1.00 0.00 O ATOM 488 CB HIS A 31 -6.107 -15.472 2.028 1.00 0.00 C ATOM 489 CG HIS A 31 -4.944 -15.654 2.974 1.00 0.00 C ATOM 490 ND1 HIS A 31 -4.940 -15.149 4.262 1.00 0.00 N ATOM 491 CD2 HIS A 31 -3.750 -16.291 2.807 1.00 0.00 C ATOM 492 CE1 HIS A 31 -3.790 -15.472 4.835 1.00 0.00 C ATOM 493 NE2 HIS A 31 -3.054 -16.180 3.931 1.00 0.00 N ATOM 0 H HIS A 31 -7.229 -13.655 -0.116 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.903 -13.665 2.783 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.962 -16.031 2.408 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.847 -15.905 1.062 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.426 -16.800 1.911 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.488 -15.219 5.841 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.122 -16.561 4.093 1.00 0.00 H new ATOM 501 N VAL A 32 -4.915 -13.247 0.196 1.00 0.00 N ATOM 502 CA VAL A 32 -3.804 -12.455 -0.303 1.00 0.00 C ATOM 503 C VAL A 32 -4.347 -11.290 -1.133 1.00 0.00 C ATOM 504 O VAL A 32 -5.125 -11.495 -2.063 1.00 0.00 O ATOM 505 CB VAL A 32 -2.835 -13.345 -1.084 1.00 0.00 C ATOM 506 CG1 VAL A 32 -1.597 -12.558 -1.519 1.00 0.00 C ATOM 507 CG2 VAL A 32 -2.443 -14.577 -0.266 1.00 0.00 C ATOM 0 H VAL A 32 -5.317 -13.893 -0.483 1.00 0.00 H new ATOM 0 HA VAL A 32 -3.237 -12.029 0.524 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.346 -13.689 -1.983 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.925 -13.214 -2.072 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.899 -11.727 -2.157 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.084 -12.171 -0.639 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.754 -15.193 -0.844 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.960 -14.261 0.659 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.336 -15.156 -0.029 1.00 0.00 H new ATOM 517 N PRO A 33 -3.904 -10.060 -0.756 1.00 0.00 N ATOM 518 CA PRO A 33 -4.337 -8.862 -1.455 1.00 0.00 C ATOM 519 C PRO A 33 -3.640 -8.736 -2.811 1.00 0.00 C ATOM 520 O PRO A 33 -2.811 -9.573 -3.167 1.00 0.00 O ATOM 521 CB PRO A 33 -4.012 -7.716 -0.511 1.00 0.00 C ATOM 522 CG PRO A 33 -2.992 -8.265 0.474 1.00 0.00 C ATOM 523 CD PRO A 33 -2.983 -9.779 0.341 1.00 0.00 C ATOM 0 HA PRO A 33 -5.401 -8.875 -1.692 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.609 -6.863 -1.056 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.907 -7.370 0.006 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.003 -7.858 0.266 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.249 -7.973 1.492 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.982 -10.151 0.123 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.308 -10.260 1.264 1.00 0.00 H new ATOM 531 N VAL A 34 -4.001 -7.684 -3.531 1.00 0.00 N ATOM 532 CA VAL A 34 -3.420 -7.438 -4.840 1.00 0.00 C ATOM 533 C VAL A 34 -2.792 -6.043 -4.861 1.00 0.00 C ATOM 534 O VAL A 34 -1.592 -5.901 -5.090 1.00 0.00 O ATOM 535 CB VAL A 34 -4.478 -7.634 -5.928 1.00 0.00 C ATOM 536 CG1 VAL A 34 -3.898 -7.352 -7.315 1.00 0.00 C ATOM 537 CG2 VAL A 34 -5.081 -9.038 -5.860 1.00 0.00 C ATOM 0 H VAL A 34 -4.689 -6.992 -3.233 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.625 -8.155 -5.046 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.279 -6.917 -5.749 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.671 -7.499 -8.069 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.540 -6.323 -7.357 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.069 -8.033 -7.508 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.830 -9.151 -6.644 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.294 -9.779 -6.001 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.549 -9.186 -4.887 1.00 0.00 H new ATOM 547 N LYS A 35 -3.633 -5.048 -4.618 1.00 0.00 N ATOM 548 CA LYS A 35 -3.175 -3.668 -4.606 1.00 0.00 C ATOM 549 C LYS A 35 -3.562 -3.019 -3.275 1.00 0.00 C ATOM 550 O LYS A 35 -4.566 -3.390 -2.668 1.00 0.00 O ATOM 551 CB LYS A 35 -3.701 -2.919 -5.831 1.00 0.00 C ATOM 552 CG LYS A 35 -3.401 -3.692 -7.117 1.00 0.00 C ATOM 553 CD LYS A 35 -3.485 -2.776 -8.340 1.00 0.00 C ATOM 554 CE LYS A 35 -3.369 -3.580 -9.636 1.00 0.00 C ATOM 555 NZ LYS A 35 -2.015 -4.165 -9.764 1.00 0.00 N ATOM 0 H LYS A 35 -4.628 -5.169 -4.428 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.088 -3.626 -4.678 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.776 -2.768 -5.736 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.244 -1.931 -5.881 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.406 -4.133 -7.056 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.108 -4.514 -7.225 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.430 -2.233 -8.328 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.690 -2.032 -8.297 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.117 -4.373 -9.647 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.575 -2.935 -10.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.915 -4.606 -10.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.302 -3.416 -9.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.876 -4.884 -9.026 1.00 0.00 H new ATOM 569 N ARG A 36 -2.745 -2.062 -2.861 1.00 0.00 N ATOM 570 CA ARG A 36 -2.989 -1.358 -1.613 1.00 0.00 C ATOM 571 C ARG A 36 -2.314 0.015 -1.638 1.00 0.00 C ATOM 572 O ARG A 36 -1.119 0.118 -1.909 1.00 0.00 O ATOM 573 CB ARG A 36 -2.463 -2.156 -0.419 1.00 0.00 C ATOM 574 CG ARG A 36 -3.145 -3.522 -0.328 1.00 0.00 C ATOM 575 CD ARG A 36 -2.775 -4.235 0.974 1.00 0.00 C ATOM 576 NE ARG A 36 -1.716 -5.237 0.719 1.00 0.00 N ATOM 577 CZ ARG A 36 -0.951 -5.781 1.675 1.00 0.00 C ATOM 578 NH1 ARG A 36 -1.123 -5.424 2.955 1.00 0.00 N ATOM 579 NH2 ARG A 36 -0.014 -6.683 1.352 1.00 0.00 N ATOM 0 H ARG A 36 -1.914 -1.757 -3.367 1.00 0.00 H new ATOM 0 HA ARG A 36 -4.067 -1.235 -1.506 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.385 -2.289 -0.513 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.636 -1.597 0.501 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.226 -3.397 -0.383 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.851 -4.136 -1.179 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.431 -3.509 1.711 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.655 -4.722 1.394 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.559 -5.532 -0.245 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.836 -4.738 3.202 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.541 -5.838 3.683 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.117 -6.956 0.378 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.568 -7.097 2.080 1.00 0.00 H new ATOM 593 N GLY A 37 -3.109 1.035 -1.351 1.00 0.00 N ATOM 594 CA GLY A 37 -2.604 2.397 -1.337 1.00 0.00 C ATOM 595 C GLY A 37 -3.572 3.334 -0.613 1.00 0.00 C ATOM 596 O GLY A 37 -4.477 2.879 0.085 1.00 0.00 O ATOM 0 H GLY A 37 -4.100 0.945 -1.126 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.631 2.423 -0.845 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.454 2.743 -2.360 1.00 0.00 H new ATOM 600 N CYS A 38 -3.350 4.626 -0.804 1.00 0.00 N ATOM 601 CA CYS A 38 -4.192 5.631 -0.177 1.00 0.00 C ATOM 602 C CYS A 38 -5.329 5.974 -1.141 1.00 0.00 C ATOM 603 O CYS A 38 -5.290 5.599 -2.312 1.00 0.00 O ATOM 604 CB CYS A 38 -3.390 6.871 0.224 1.00 0.00 C ATOM 605 SG CYS A 38 -2.250 6.625 1.634 1.00 0.00 S ATOM 0 H CYS A 38 -2.599 5.000 -1.384 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.609 5.234 0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.813 7.207 -0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.086 7.672 0.473 1.00 0.00 H new ATOM 610 N ILE A 39 -6.316 6.683 -0.612 1.00 0.00 N ATOM 611 CA ILE A 39 -7.463 7.080 -1.411 1.00 0.00 C ATOM 612 C ILE A 39 -8.244 8.166 -0.669 1.00 0.00 C ATOM 613 O ILE A 39 -8.122 8.303 0.547 1.00 0.00 O ATOM 614 CB ILE A 39 -8.307 5.859 -1.782 1.00 0.00 C ATOM 615 CG1 ILE A 39 -9.106 6.113 -3.062 1.00 0.00 C ATOM 616 CG2 ILE A 39 -9.208 5.442 -0.618 1.00 0.00 C ATOM 617 CD1 ILE A 39 -9.342 4.810 -3.828 1.00 0.00 C ATOM 0 H ILE A 39 -6.345 6.992 0.359 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.137 7.512 -2.357 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.633 5.026 -1.983 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.063 6.571 -2.813 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.570 6.820 -3.696 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.797 4.572 -0.908 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.593 5.192 0.247 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -9.876 6.264 -0.363 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -9.912 5.018 -4.733 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.383 4.367 -4.097 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -9.899 4.115 -3.200 1.00 0.00 H new ATOM 629 N ASP A 40 -9.031 8.911 -1.432 1.00 0.00 N ATOM 630 CA ASP A 40 -9.833 9.980 -0.862 1.00 0.00 C ATOM 631 C ASP A 40 -11.299 9.545 -0.818 1.00 0.00 C ATOM 632 O ASP A 40 -11.942 9.621 0.228 1.00 0.00 O ATOM 633 CB ASP A 40 -9.741 11.250 -1.711 1.00 0.00 C ATOM 634 CG ASP A 40 -10.035 11.054 -3.200 1.00 0.00 C ATOM 635 OD1 ASP A 40 -9.308 10.249 -3.820 1.00 0.00 O ATOM 636 OD2 ASP A 40 -10.979 11.715 -3.683 1.00 0.00 O ATOM 0 H ASP A 40 -9.130 8.795 -2.441 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.456 10.187 0.139 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -10.438 11.987 -1.312 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.740 11.668 -1.605 1.00 0.00 H new ATOM 641 N VAL A 41 -11.785 9.098 -1.967 1.00 0.00 N ATOM 642 CA VAL A 41 -13.163 8.650 -2.073 1.00 0.00 C ATOM 643 C VAL A 41 -13.188 7.135 -2.284 1.00 0.00 C ATOM 644 O VAL A 41 -12.566 6.625 -3.215 1.00 0.00 O ATOM 645 CB VAL A 41 -13.879 9.421 -3.184 1.00 0.00 C ATOM 646 CG1 VAL A 41 -15.205 8.751 -3.549 1.00 0.00 C ATOM 647 CG2 VAL A 41 -14.095 10.883 -2.785 1.00 0.00 C ATOM 0 H VAL A 41 -11.249 9.037 -2.833 1.00 0.00 H new ATOM 0 HA VAL A 41 -13.705 8.858 -1.150 1.00 0.00 H new ATOM 0 HB VAL A 41 -13.241 9.405 -4.068 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -15.694 9.319 -4.341 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -15.016 7.735 -3.895 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -15.851 8.721 -2.672 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -14.606 11.409 -3.592 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -14.703 10.928 -1.881 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -13.131 11.355 -2.597 1.00 0.00 H new ATOM 657 N CYS A 42 -13.914 6.459 -1.406 1.00 0.00 N ATOM 658 CA CYS A 42 -14.028 5.013 -1.485 1.00 0.00 C ATOM 659 C CYS A 42 -14.871 4.664 -2.713 1.00 0.00 C ATOM 660 O CYS A 42 -16.041 5.033 -2.792 1.00 0.00 O ATOM 661 CB CYS A 42 -14.616 4.421 -0.202 1.00 0.00 C ATOM 662 SG CYS A 42 -14.555 2.595 -0.102 1.00 0.00 S ATOM 0 H CYS A 42 -14.429 6.886 -0.636 1.00 0.00 H new ATOM 0 HA CYS A 42 -13.036 4.573 -1.589 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -14.080 4.836 0.652 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -15.654 4.741 -0.113 1.00 0.00 H new ATOM 667 N PRO A 43 -14.226 3.938 -3.665 1.00 0.00 N ATOM 668 CA PRO A 43 -14.904 3.535 -4.886 1.00 0.00 C ATOM 669 C PRO A 43 -15.877 2.385 -4.619 1.00 0.00 C ATOM 670 O PRO A 43 -15.934 1.861 -3.507 1.00 0.00 O ATOM 671 CB PRO A 43 -13.789 3.159 -5.849 1.00 0.00 C ATOM 672 CG PRO A 43 -12.559 2.920 -4.989 1.00 0.00 C ATOM 673 CD PRO A 43 -12.840 3.483 -3.606 1.00 0.00 C ATOM 0 HA PRO A 43 -15.523 4.328 -5.305 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.048 2.265 -6.417 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.612 3.956 -6.572 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.336 1.855 -4.929 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.687 3.404 -5.428 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.705 2.725 -2.835 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -12.164 4.304 -3.368 1.00 0.00 H new ATOM 681 N LYS A 44 -16.618 2.026 -5.657 1.00 0.00 N ATOM 682 CA LYS A 44 -17.586 0.948 -5.548 1.00 0.00 C ATOM 683 C LYS A 44 -16.880 -0.390 -5.779 1.00 0.00 C ATOM 684 O LYS A 44 -15.701 -0.422 -6.129 1.00 0.00 O ATOM 685 CB LYS A 44 -18.766 1.190 -6.490 1.00 0.00 C ATOM 686 CG LYS A 44 -20.051 0.580 -5.927 1.00 0.00 C ATOM 687 CD LYS A 44 -21.280 1.368 -6.387 1.00 0.00 C ATOM 688 CE LYS A 44 -22.569 0.721 -5.878 1.00 0.00 C ATOM 689 NZ LYS A 44 -23.749 1.496 -6.321 1.00 0.00 N ATOM 0 H LYS A 44 -16.567 2.463 -6.577 1.00 0.00 H new ATOM 0 HA LYS A 44 -18.010 0.917 -4.544 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -18.903 2.261 -6.640 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -18.551 0.757 -7.467 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -20.138 -0.457 -6.251 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -20.007 0.571 -4.838 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -21.216 2.394 -6.023 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -21.299 1.416 -7.476 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -22.639 -0.302 -6.247 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -22.550 0.667 -4.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -24.615 1.043 -5.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -23.688 2.465 -5.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -23.774 1.526 -7.360 1.00 0.00 H new ATOM 703 N SER A 45 -17.631 -1.462 -5.573 1.00 0.00 N ATOM 704 CA SER A 45 -17.092 -2.799 -5.754 1.00 0.00 C ATOM 705 C SER A 45 -17.667 -3.428 -7.025 1.00 0.00 C ATOM 706 O SER A 45 -18.725 -3.017 -7.501 1.00 0.00 O ATOM 707 CB SER A 45 -17.393 -3.683 -4.542 1.00 0.00 C ATOM 708 OG SER A 45 -16.610 -3.320 -3.408 1.00 0.00 O ATOM 0 H SER A 45 -18.608 -1.432 -5.282 1.00 0.00 H new ATOM 0 HA SER A 45 -16.009 -2.720 -5.853 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.451 -3.606 -4.291 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.200 -4.725 -4.797 1.00 0.00 H new ATOM 0 HG SER A 45 -16.833 -3.907 -2.655 1.00 0.00 H new ATOM 714 N SER A 46 -16.946 -4.413 -7.538 1.00 0.00 N ATOM 715 CA SER A 46 -17.371 -5.102 -8.745 1.00 0.00 C ATOM 716 C SER A 46 -17.457 -6.607 -8.485 1.00 0.00 C ATOM 717 O SER A 46 -17.178 -7.067 -7.379 1.00 0.00 O ATOM 718 CB SER A 46 -16.416 -4.818 -9.907 1.00 0.00 C ATOM 719 OG SER A 46 -15.125 -5.380 -9.687 1.00 0.00 O ATOM 0 H SER A 46 -16.070 -4.751 -7.140 1.00 0.00 H new ATOM 0 HA SER A 46 -18.358 -4.730 -9.022 1.00 0.00 H new ATOM 0 HB2 SER A 46 -16.835 -5.223 -10.828 1.00 0.00 H new ATOM 0 HB3 SER A 46 -16.324 -3.741 -10.045 1.00 0.00 H new ATOM 0 HG SER A 46 -14.908 -5.336 -8.732 1.00 0.00 H new ATOM 725 N LEU A 47 -17.846 -7.333 -9.523 1.00 0.00 N ATOM 726 CA LEU A 47 -17.973 -8.777 -9.421 1.00 0.00 C ATOM 727 C LEU A 47 -16.612 -9.424 -9.685 1.00 0.00 C ATOM 728 O LEU A 47 -16.420 -10.608 -9.411 1.00 0.00 O ATOM 729 CB LEU A 47 -19.084 -9.284 -10.343 1.00 0.00 C ATOM 730 CG LEU A 47 -20.462 -8.649 -10.144 1.00 0.00 C ATOM 731 CD1 LEU A 47 -21.446 -9.129 -11.213 1.00 0.00 C ATOM 732 CD2 LEU A 47 -20.984 -8.903 -8.729 1.00 0.00 C ATOM 0 H LEU A 47 -18.077 -6.948 -10.439 1.00 0.00 H new ATOM 0 HA LEU A 47 -18.272 -9.063 -8.413 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -18.776 -9.119 -11.375 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -19.179 -10.361 -10.207 1.00 0.00 H new ATOM 0 HG LEU A 47 -20.361 -7.570 -10.260 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -22.418 -8.663 -11.049 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -21.074 -8.854 -12.200 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -21.549 -10.212 -11.153 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -21.965 -8.441 -8.615 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -21.066 -9.976 -8.559 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -20.293 -8.473 -8.004 1.00 0.00 H new ATOM 744 N LEU A 48 -15.702 -8.619 -10.215 1.00 0.00 N ATOM 745 CA LEU A 48 -14.365 -9.099 -10.519 1.00 0.00 C ATOM 746 C LEU A 48 -13.444 -8.817 -9.330 1.00 0.00 C ATOM 747 O LEU A 48 -12.977 -9.743 -8.669 1.00 0.00 O ATOM 748 CB LEU A 48 -13.868 -8.501 -11.837 1.00 0.00 C ATOM 749 CG LEU A 48 -12.504 -8.993 -12.324 1.00 0.00 C ATOM 750 CD1 LEU A 48 -12.578 -10.451 -12.782 1.00 0.00 C ATOM 751 CD2 LEU A 48 -11.949 -8.077 -13.417 1.00 0.00 C ATOM 0 H LEU A 48 -15.865 -7.638 -10.441 1.00 0.00 H new ATOM 0 HA LEU A 48 -14.373 -10.179 -10.668 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -14.606 -8.713 -12.611 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -13.823 -7.417 -11.728 1.00 0.00 H new ATOM 0 HG LEU A 48 -11.808 -8.954 -11.486 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -11.595 -10.776 -13.123 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -12.899 -11.078 -11.950 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -13.293 -10.540 -13.600 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -10.979 -8.449 -13.746 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -12.637 -8.061 -14.262 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -11.836 -7.067 -13.023 1.00 0.00 H new ATOM 763 N VAL A 49 -13.210 -7.535 -9.094 1.00 0.00 N ATOM 764 CA VAL A 49 -12.354 -7.119 -7.997 1.00 0.00 C ATOM 765 C VAL A 49 -13.208 -6.468 -6.907 1.00 0.00 C ATOM 766 O VAL A 49 -14.169 -5.761 -7.207 1.00 0.00 O ATOM 767 CB VAL A 49 -11.245 -6.202 -8.516 1.00 0.00 C ATOM 768 CG1 VAL A 49 -10.443 -6.884 -9.626 1.00 0.00 C ATOM 769 CG2 VAL A 49 -11.819 -4.867 -8.996 1.00 0.00 C ATOM 0 H VAL A 49 -13.599 -6.770 -9.645 1.00 0.00 H new ATOM 0 HA VAL A 49 -11.860 -7.982 -7.550 1.00 0.00 H new ATOM 0 HB VAL A 49 -10.565 -5.998 -7.689 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -9.661 -6.210 -9.977 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -9.989 -7.796 -9.239 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -11.107 -7.132 -10.454 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -11.010 -4.233 -9.360 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -12.531 -5.046 -9.802 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -12.325 -4.370 -8.168 1.00 0.00 H new ATOM 779 N LYS A 50 -12.826 -6.729 -5.666 1.00 0.00 N ATOM 780 CA LYS A 50 -13.545 -6.176 -4.530 1.00 0.00 C ATOM 781 C LYS A 50 -12.687 -5.099 -3.864 1.00 0.00 C ATOM 782 O LYS A 50 -11.537 -5.350 -3.505 1.00 0.00 O ATOM 783 CB LYS A 50 -13.981 -7.292 -3.578 1.00 0.00 C ATOM 784 CG LYS A 50 -15.354 -7.841 -3.969 1.00 0.00 C ATOM 785 CD LYS A 50 -15.819 -8.911 -2.979 1.00 0.00 C ATOM 786 CE LYS A 50 -17.168 -9.498 -3.399 1.00 0.00 C ATOM 787 NZ LYS A 50 -17.602 -10.537 -2.439 1.00 0.00 N ATOM 0 H LYS A 50 -12.028 -7.316 -5.422 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.464 -5.692 -4.859 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -13.246 -8.096 -3.594 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.015 -6.911 -2.557 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -16.080 -7.028 -3.999 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -15.308 -8.264 -4.972 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.075 -9.705 -2.921 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -15.901 -8.478 -1.982 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -17.916 -8.707 -3.450 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -17.089 -9.927 -4.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -18.519 -10.925 -2.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.896 -11.300 -2.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -17.696 -10.117 -1.492 1.00 0.00 H new ATOM 801 N TYR A 51 -13.278 -3.923 -3.718 1.00 0.00 N ATOM 802 CA TYR A 51 -12.582 -2.806 -3.101 1.00 0.00 C ATOM 803 C TYR A 51 -13.174 -2.483 -1.728 1.00 0.00 C ATOM 804 O TYR A 51 -14.325 -2.060 -1.628 1.00 0.00 O ATOM 805 CB TYR A 51 -12.797 -1.610 -4.030 1.00 0.00 C ATOM 806 CG TYR A 51 -11.721 -1.458 -5.108 1.00 0.00 C ATOM 807 CD1 TYR A 51 -10.545 -0.797 -4.820 1.00 0.00 C ATOM 808 CD2 TYR A 51 -11.928 -1.983 -6.368 1.00 0.00 C ATOM 809 CE1 TYR A 51 -9.533 -0.655 -5.835 1.00 0.00 C ATOM 810 CE2 TYR A 51 -10.916 -1.840 -7.382 1.00 0.00 C ATOM 811 CZ TYR A 51 -9.768 -1.183 -7.066 1.00 0.00 C ATOM 812 OH TYR A 51 -8.812 -1.048 -8.024 1.00 0.00 O ATOM 0 H TYR A 51 -14.232 -3.719 -4.016 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.527 -3.041 -2.960 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -13.769 -1.708 -4.513 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -12.829 -0.699 -3.432 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -10.383 -0.386 -3.834 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -12.849 -2.501 -6.593 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.607 -0.140 -5.623 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -11.065 -2.246 -8.372 1.00 0.00 H new ATOM 0 HH TYR A 51 -9.116 -1.475 -8.852 1.00 0.00 H new ATOM 822 N VAL A 52 -12.360 -2.693 -0.704 1.00 0.00 N ATOM 823 CA VAL A 52 -12.789 -2.429 0.659 1.00 0.00 C ATOM 824 C VAL A 52 -11.885 -1.359 1.275 1.00 0.00 C ATOM 825 O VAL A 52 -10.663 -1.501 1.280 1.00 0.00 O ATOM 826 CB VAL A 52 -12.808 -3.731 1.463 1.00 0.00 C ATOM 827 CG1 VAL A 52 -13.114 -3.460 2.938 1.00 0.00 C ATOM 828 CG2 VAL A 52 -13.806 -4.727 0.870 1.00 0.00 C ATOM 0 H VAL A 52 -11.406 -3.043 -0.791 1.00 0.00 H new ATOM 0 HA VAL A 52 -13.807 -2.041 0.671 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.815 -4.176 1.403 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.122 -4.402 3.487 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -12.349 -2.804 3.354 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -14.089 -2.981 3.025 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.800 -5.643 1.460 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -14.806 -4.293 0.885 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -13.525 -4.955 -0.158 1.00 0.00 H new ATOM 838 N CYS A 53 -12.521 -0.312 1.781 1.00 0.00 N ATOM 839 CA CYS A 53 -11.789 0.781 2.398 1.00 0.00 C ATOM 840 C CYS A 53 -12.037 0.734 3.907 1.00 0.00 C ATOM 841 O CYS A 53 -13.028 0.161 4.359 1.00 0.00 O ATOM 842 CB CYS A 53 -12.180 2.133 1.798 1.00 0.00 C ATOM 843 SG CYS A 53 -12.616 2.087 0.021 1.00 0.00 S ATOM 0 H CYS A 53 -13.535 -0.198 1.776 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.723 0.664 2.202 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -13.028 2.530 2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.353 2.829 1.937 1.00 0.00 H new ATOM 848 N CYS A 54 -11.121 1.343 4.645 1.00 0.00 N ATOM 849 CA CYS A 54 -11.228 1.377 6.093 1.00 0.00 C ATOM 850 C CYS A 54 -10.675 2.717 6.584 1.00 0.00 C ATOM 851 O CYS A 54 -9.748 3.265 5.989 1.00 0.00 O ATOM 852 CB CYS A 54 -10.510 0.192 6.742 1.00 0.00 C ATOM 853 SG CYS A 54 -8.988 -0.348 5.881 1.00 0.00 S ATOM 0 H CYS A 54 -10.301 1.817 4.267 1.00 0.00 H new ATOM 0 HA CYS A 54 -12.274 1.287 6.385 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -10.255 0.457 7.768 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -11.200 -0.650 6.792 1.00 0.00 H new ATOM 858 N ASN A 55 -11.266 3.205 7.664 1.00 0.00 N ATOM 859 CA ASN A 55 -10.845 4.470 8.242 1.00 0.00 C ATOM 860 C ASN A 55 -9.952 4.199 9.454 1.00 0.00 C ATOM 861 O ASN A 55 -10.139 4.796 10.513 1.00 0.00 O ATOM 862 CB ASN A 55 -12.048 5.288 8.714 1.00 0.00 C ATOM 863 CG ASN A 55 -12.833 4.538 9.792 1.00 0.00 C ATOM 864 OD1 ASN A 55 -12.782 3.324 9.901 1.00 0.00 O ATOM 865 ND2 ASN A 55 -13.559 5.326 10.580 1.00 0.00 N ATOM 0 H ASN A 55 -12.034 2.747 8.155 1.00 0.00 H new ATOM 0 HA ASN A 55 -10.308 5.029 7.476 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -11.709 6.246 9.107 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -12.700 5.503 7.868 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -14.118 4.921 11.331 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -13.556 6.335 10.434 1.00 0.00 H new ATOM 872 N THR A 56 -8.999 3.299 9.259 1.00 0.00 N ATOM 873 CA THR A 56 -8.077 2.942 10.323 1.00 0.00 C ATOM 874 C THR A 56 -6.659 2.786 9.770 1.00 0.00 C ATOM 875 O THR A 56 -6.478 2.399 8.617 1.00 0.00 O ATOM 876 CB THR A 56 -8.606 1.678 11.003 1.00 0.00 C ATOM 877 OG1 THR A 56 -9.302 0.991 9.967 1.00 0.00 O ATOM 878 CG2 THR A 56 -9.688 1.981 12.041 1.00 0.00 C ATOM 0 H THR A 56 -8.846 2.806 8.379 1.00 0.00 H new ATOM 0 HA THR A 56 -8.015 3.730 11.073 1.00 0.00 H new ATOM 0 HB THR A 56 -7.780 1.151 11.482 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.676 0.157 10.321 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.029 1.050 12.494 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.279 2.632 12.814 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.528 2.478 11.556 1.00 0.00 H new ATOM 886 N ASP A 57 -5.690 3.097 10.618 1.00 0.00 N ATOM 887 CA ASP A 57 -4.294 2.996 10.229 1.00 0.00 C ATOM 888 C ASP A 57 -3.904 1.521 10.119 1.00 0.00 C ATOM 889 O ASP A 57 -4.493 0.668 10.782 1.00 0.00 O ATOM 890 CB ASP A 57 -3.383 3.649 11.271 1.00 0.00 C ATOM 891 CG ASP A 57 -3.655 5.132 11.529 1.00 0.00 C ATOM 892 OD1 ASP A 57 -4.293 5.753 10.651 1.00 0.00 O ATOM 893 OD2 ASP A 57 -3.217 5.612 12.597 1.00 0.00 O ATOM 0 H ASP A 57 -5.844 3.419 11.573 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.173 3.506 9.273 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.485 3.107 12.211 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.348 3.536 10.949 1.00 0.00 H new ATOM 898 N LYS A 58 -2.914 1.264 9.276 1.00 0.00 N ATOM 899 CA LYS A 58 -2.440 -0.094 9.071 1.00 0.00 C ATOM 900 C LYS A 58 -3.635 -1.048 9.041 1.00 0.00 C ATOM 901 O LYS A 58 -3.605 -2.107 9.667 1.00 0.00 O ATOM 902 CB LYS A 58 -1.388 -0.458 10.121 1.00 0.00 C ATOM 903 CG LYS A 58 -0.586 -1.688 9.690 1.00 0.00 C ATOM 904 CD LYS A 58 0.313 -2.181 10.825 1.00 0.00 C ATOM 905 CE LYS A 58 1.097 -3.425 10.402 1.00 0.00 C ATOM 906 NZ LYS A 58 1.961 -3.894 11.508 1.00 0.00 N ATOM 0 H LYS A 58 -2.428 1.973 8.727 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.939 -0.181 8.107 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.714 0.385 10.273 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -1.875 -0.653 11.076 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -1.267 -2.484 9.389 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.022 -1.443 8.819 1.00 0.00 H new ATOM 0 HD2 LYS A 58 1.006 -1.391 11.114 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -0.294 -2.410 11.701 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.406 -4.216 10.112 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.707 -3.198 9.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.486 -4.739 11.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 2.633 -3.143 11.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.372 -4.130 12.332 1.00 0.00 H new ATOM 920 N CYS A 59 -4.659 -0.640 8.306 1.00 0.00 N ATOM 921 CA CYS A 59 -5.862 -1.446 8.186 1.00 0.00 C ATOM 922 C CYS A 59 -5.812 -2.188 6.849 1.00 0.00 C ATOM 923 O CYS A 59 -6.146 -3.370 6.778 1.00 0.00 O ATOM 924 CB CYS A 59 -7.128 -0.596 8.319 1.00 0.00 C ATOM 925 SG CYS A 59 -7.494 0.468 6.876 1.00 0.00 S ATOM 0 H CYS A 59 -4.680 0.238 7.788 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.901 -2.169 9.001 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -7.977 -1.258 8.489 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -7.034 0.035 9.203 1.00 0.00 H new ATOM 930 N ASN A 60 -5.391 -1.464 5.822 1.00 0.00 N ATOM 931 CA ASN A 60 -5.292 -2.039 4.491 1.00 0.00 C ATOM 932 C ASN A 60 -3.984 -2.824 4.376 1.00 0.00 C ATOM 933 O ASN A 60 -3.103 -2.698 5.224 1.00 0.00 O ATOM 934 CB ASN A 60 -5.285 -0.948 3.419 1.00 0.00 C ATOM 935 CG ASN A 60 -3.918 -0.267 3.338 1.00 0.00 C ATOM 936 OD1 ASN A 60 -3.199 -0.143 4.316 1.00 0.00 O ATOM 937 ND2 ASN A 60 -3.600 0.165 2.121 1.00 0.00 N ATOM 0 H ASN A 60 -5.115 -0.484 5.885 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.154 -2.688 4.339 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.537 -1.382 2.451 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -6.052 -0.207 3.645 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.707 0.633 1.963 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -4.249 0.029 1.346 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 -6.476 -11.701 -4.437 1.00 0.00 O HETATM 948 O HOH A 62 -11.786 -19.228 -1.837 1.00 0.00 O