USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 332 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 18 CYS SG : rot 118:sc= 0.766 USER MOD Set 1.2: A 37 CYS SG : rot -100:sc= 0.686 USER MOD Set 2.1: A 16 LYS NZ :NH3+ -117:sc= -0.169 (180deg=-0.498) USER MOD Set 2.2: A 41 SER OG : rot 140:sc= 0.319 USER MOD Set 3.1: A 4 CYS SG : rot -97:sc= -0.631! USER MOD Set 3.2: A 11 CYS SG : rot 48:sc= 1.25 USER MOD Set 3.3: A 30 CYS SG : rot 55:sc= 0.402 USER MOD Set 3.4: A 36 CYS SG : rot 157:sc= -0.345! USER MOD Single : A 1 TYR N :NH3+ -115:sc= 0.333 (180deg=-2.34!) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 5 HIS : no HD1:sc= -0.357 X(o=-0.36,f=-0.1) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 168:sc= 0 (180deg=-0.189) USER MOD Single : A 35 LYS NZ :NH3+ -132:sc= -3.51! (180deg=-4.65!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.747 -4.866 -3.847 1.00 0.00 N ATOM 2 CA TYR A 1 -8.572 -5.723 -4.091 1.00 0.00 C ATOM 3 C TYR A 1 -7.951 -5.427 -5.468 1.00 0.00 C ATOM 4 O TYR A 1 -7.641 -4.275 -5.748 1.00 0.00 O ATOM 5 CB TYR A 1 -8.803 -7.192 -3.678 1.00 0.00 C ATOM 6 CG TYR A 1 -9.376 -8.152 -4.705 1.00 0.00 C ATOM 7 CD1 TYR A 1 -10.730 -8.082 -5.080 1.00 0.00 C ATOM 8 CD2 TYR A 1 -8.545 -9.141 -5.273 1.00 0.00 C ATOM 9 CE1 TYR A 1 -11.250 -8.974 -6.034 1.00 0.00 C ATOM 10 CE2 TYR A 1 -9.061 -10.035 -6.224 1.00 0.00 C ATOM 11 CZ TYR A 1 -10.417 -9.959 -6.610 1.00 0.00 C ATOM 12 OH TYR A 1 -10.890 -10.824 -7.545 1.00 0.00 O ATOM 0 H1 TYR A 1 -9.551 -4.227 -3.050 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.950 -4.305 -4.699 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.569 -5.461 -3.620 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.766 -5.458 -3.406 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.848 -7.596 -3.343 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -9.469 -7.193 -2.815 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -11.374 -7.339 -4.633 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -7.509 -9.210 -4.975 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -12.287 -8.906 -6.327 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -8.418 -10.784 -6.662 1.00 0.00 H new ATOM 0 HH TYR A 1 -10.171 -11.428 -7.826 1.00 0.00 H new ATOM 22 N LYS A 2 -7.628 -6.425 -6.300 1.00 0.00 N ATOM 23 CA LYS A 2 -7.279 -6.344 -7.726 1.00 0.00 C ATOM 24 C LYS A 2 -6.184 -5.335 -8.084 1.00 0.00 C ATOM 25 O LYS A 2 -5.039 -5.752 -8.203 1.00 0.00 O ATOM 26 CB LYS A 2 -8.565 -6.212 -8.569 1.00 0.00 C ATOM 27 CG LYS A 2 -8.489 -6.896 -9.947 1.00 0.00 C ATOM 28 CD LYS A 2 -8.185 -5.972 -11.135 1.00 0.00 C ATOM 29 CE LYS A 2 -8.479 -6.722 -12.449 1.00 0.00 C ATOM 30 NZ LYS A 2 -7.295 -7.385 -13.030 1.00 0.00 N ATOM 0 H LYS A 2 -7.602 -7.389 -5.967 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.794 -7.285 -7.985 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.398 -6.638 -8.010 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.785 -5.154 -8.712 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -7.721 -7.669 -9.906 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.438 -7.399 -10.135 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.793 -5.069 -11.074 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.142 -5.656 -11.108 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.250 -7.470 -12.266 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.884 -6.018 -13.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.565 -7.869 -13.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.565 -6.674 -13.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.920 -8.080 -12.354 1.00 0.00 H new ATOM 44 N GLN A 3 -6.467 -4.041 -8.260 1.00 0.00 N ATOM 45 CA GLN A 3 -5.474 -3.048 -8.689 1.00 0.00 C ATOM 46 C GLN A 3 -4.276 -2.962 -7.735 1.00 0.00 C ATOM 47 O GLN A 3 -3.157 -2.690 -8.169 1.00 0.00 O ATOM 48 CB GLN A 3 -6.133 -1.662 -8.766 1.00 0.00 C ATOM 49 CG GLN A 3 -7.236 -1.527 -9.835 1.00 0.00 C ATOM 50 CD GLN A 3 -7.937 -0.162 -9.788 1.00 0.00 C ATOM 51 OE1 GLN A 3 -7.555 0.749 -9.055 1.00 0.00 O ATOM 52 NE2 GLN A 3 -8.968 0.051 -10.583 1.00 0.00 N ATOM 0 H GLN A 3 -7.396 -3.649 -8.108 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.108 -3.366 -9.665 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -6.560 -1.424 -7.792 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -5.361 -0.919 -8.966 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -6.800 -1.674 -10.823 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -7.974 -2.316 -9.692 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -9.300 -0.692 -11.198 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -9.433 0.959 -10.583 1.00 0.00 H new ATOM 61 N CYS A 4 -4.504 -3.184 -6.441 1.00 0.00 N ATOM 62 CA CYS A 4 -3.452 -3.325 -5.441 1.00 0.00 C ATOM 63 C CYS A 4 -2.664 -4.620 -5.697 1.00 0.00 C ATOM 64 O CYS A 4 -1.439 -4.590 -5.848 1.00 0.00 O ATOM 65 CB CYS A 4 -4.127 -3.311 -4.058 1.00 0.00 C ATOM 66 SG CYS A 4 -4.149 -1.778 -3.096 1.00 0.00 S ATOM 0 H CYS A 4 -5.443 -3.272 -6.054 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.733 -2.507 -5.492 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.161 -3.626 -4.196 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.640 -4.073 -3.449 1.00 0.00 H new ATOM 0 HG CYS A 4 -3.168 -1.787 -2.243 1.00 0.00 H new ATOM 71 N HIS A 5 -3.369 -5.752 -5.781 1.00 0.00 N ATOM 72 CA HIS A 5 -2.779 -7.089 -5.827 1.00 0.00 C ATOM 73 C HIS A 5 -1.986 -7.309 -7.119 1.00 0.00 C ATOM 74 O HIS A 5 -0.959 -7.981 -7.072 1.00 0.00 O ATOM 75 CB HIS A 5 -3.861 -8.160 -5.608 1.00 0.00 C ATOM 76 CG HIS A 5 -4.444 -8.187 -4.208 1.00 0.00 C ATOM 77 ND1 HIS A 5 -4.554 -9.297 -3.399 1.00 0.00 N ATOM 78 CD2 HIS A 5 -4.914 -7.124 -3.487 1.00 0.00 C ATOM 79 CE1 HIS A 5 -5.072 -8.906 -2.222 1.00 0.00 C ATOM 80 NE2 HIS A 5 -5.311 -7.583 -2.231 1.00 0.00 N ATOM 0 H HIS A 5 -4.388 -5.762 -5.820 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.061 -7.180 -5.012 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.668 -7.994 -6.321 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.436 -9.139 -5.830 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.969 -6.102 -3.832 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.269 -9.562 -1.387 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.704 -7.027 -1.472 1.00 0.00 H new ATOM 88 N LYS A 6 -2.366 -6.647 -8.223 1.00 0.00 N ATOM 89 CA LYS A 6 -1.582 -6.505 -9.453 1.00 0.00 C ATOM 90 C LYS A 6 -0.096 -6.326 -9.141 1.00 0.00 C ATOM 91 O LYS A 6 0.744 -7.109 -9.598 1.00 0.00 O ATOM 92 CB LYS A 6 -2.103 -5.308 -10.269 1.00 0.00 C ATOM 93 CG LYS A 6 -3.220 -5.662 -11.257 1.00 0.00 C ATOM 94 CD LYS A 6 -3.239 -4.603 -12.365 1.00 0.00 C ATOM 95 CE LYS A 6 -4.245 -4.973 -13.457 1.00 0.00 C ATOM 96 NZ LYS A 6 -4.155 -4.099 -14.650 1.00 0.00 N ATOM 0 H LYS A 6 -3.269 -6.176 -8.282 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.695 -7.417 -10.040 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.469 -4.545 -9.582 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.272 -4.868 -10.820 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.052 -6.652 -11.681 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.182 -5.694 -10.746 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.497 -3.632 -11.941 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.244 -4.507 -12.799 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.081 -6.007 -13.759 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.254 -4.917 -13.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.860 -4.398 -15.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.339 -3.114 -14.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.203 -4.171 -15.062 1.00 0.00 H new ATOM 110 N LYS A 7 0.228 -5.308 -8.339 1.00 0.00 N ATOM 111 CA LYS A 7 1.595 -4.893 -8.064 1.00 0.00 C ATOM 112 C LYS A 7 2.219 -5.673 -6.901 1.00 0.00 C ATOM 113 O LYS A 7 3.289 -5.277 -6.439 1.00 0.00 O ATOM 114 CB LYS A 7 1.594 -3.367 -7.837 1.00 0.00 C ATOM 115 CG LYS A 7 2.329 -2.563 -8.930 1.00 0.00 C ATOM 116 CD LYS A 7 3.642 -1.865 -8.527 1.00 0.00 C ATOM 117 CE LYS A 7 3.521 -0.347 -8.726 1.00 0.00 C ATOM 118 NZ LYS A 7 4.811 0.296 -9.048 1.00 0.00 N ATOM 0 H LYS A 7 -0.470 -4.742 -7.856 1.00 0.00 H new ATOM 0 HA LYS A 7 2.231 -5.126 -8.918 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.562 -3.021 -7.779 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.056 -3.154 -6.873 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.546 -3.238 -9.758 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.645 -1.803 -9.308 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.874 -2.085 -7.485 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.466 -2.253 -9.125 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.811 -0.146 -9.528 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.114 0.102 -7.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.668 1.319 -9.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.484 0.131 -8.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.191 -0.109 -9.928 1.00 0.00 H new ATOM 132 N GLY A 8 1.601 -6.757 -6.420 1.00 0.00 N ATOM 133 CA GLY A 8 2.052 -7.508 -5.251 1.00 0.00 C ATOM 134 C GLY A 8 1.378 -7.056 -3.964 1.00 0.00 C ATOM 135 O GLY A 8 1.764 -7.503 -2.886 1.00 0.00 O ATOM 0 H GLY A 8 0.757 -7.142 -6.843 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.853 -8.568 -5.407 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.132 -7.398 -5.148 1.00 0.00 H new ATOM 139 N GLY A 9 0.433 -6.119 -4.039 1.00 0.00 N ATOM 140 CA GLY A 9 0.088 -5.310 -2.896 1.00 0.00 C ATOM 141 C GLY A 9 -1.211 -5.716 -2.225 1.00 0.00 C ATOM 142 O GLY A 9 -2.198 -5.988 -2.900 1.00 0.00 O ATOM 0 H GLY A 9 -0.100 -5.910 -4.883 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.896 -5.366 -2.166 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.014 -4.269 -3.209 1.00 0.00 H new ATOM 146 N HIS A 10 -1.217 -5.664 -0.891 1.00 0.00 N ATOM 147 CA HIS A 10 -2.423 -5.746 -0.071 1.00 0.00 C ATOM 148 C HIS A 10 -3.050 -4.363 0.129 1.00 0.00 C ATOM 149 O HIS A 10 -3.678 -3.894 -0.811 1.00 0.00 O ATOM 150 CB HIS A 10 -2.176 -6.583 1.199 1.00 0.00 C ATOM 151 CG HIS A 10 -2.837 -7.927 1.108 1.00 0.00 C ATOM 152 ND1 HIS A 10 -4.148 -8.204 1.433 1.00 0.00 N ATOM 153 CD2 HIS A 10 -2.255 -9.081 0.670 1.00 0.00 C ATOM 154 CE1 HIS A 10 -4.353 -9.509 1.200 1.00 0.00 C ATOM 155 NE2 HIS A 10 -3.228 -10.084 0.738 1.00 0.00 N ATOM 0 H HIS A 10 -0.364 -5.561 -0.341 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.196 -6.304 -0.599 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.104 -6.713 1.348 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.556 -6.047 2.069 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.235 -9.198 0.334 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.288 -10.025 1.360 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.107 -11.065 0.485 1.00 0.00 H new ATOM 163 N CYS A 11 -2.899 -3.719 1.294 1.00 0.00 N ATOM 164 CA CYS A 11 -3.624 -2.548 1.800 1.00 0.00 C ATOM 165 C CYS A 11 -3.189 -2.420 3.265 1.00 0.00 C ATOM 166 O CYS A 11 -3.513 -3.310 4.050 1.00 0.00 O ATOM 167 CB CYS A 11 -5.156 -2.739 1.774 1.00 0.00 C ATOM 168 SG CYS A 11 -6.007 -2.326 0.229 1.00 0.00 S ATOM 0 H CYS A 11 -2.201 -4.035 1.968 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.401 -1.677 1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.372 -3.780 2.013 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.587 -2.133 2.571 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.385 -2.878 -0.770 1.00 0.00 H new ATOM 173 N PHE A 12 -2.428 -1.389 3.634 1.00 0.00 N ATOM 174 CA PHE A 12 -1.873 -1.202 4.978 1.00 0.00 C ATOM 175 C PHE A 12 -2.030 0.259 5.403 1.00 0.00 C ATOM 176 O PHE A 12 -2.129 1.121 4.525 1.00 0.00 O ATOM 177 CB PHE A 12 -0.390 -1.638 4.998 1.00 0.00 C ATOM 178 CG PHE A 12 -0.121 -3.045 4.511 1.00 0.00 C ATOM 179 CD1 PHE A 12 -0.841 -4.118 5.058 1.00 0.00 C ATOM 180 CD2 PHE A 12 0.842 -3.287 3.514 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.678 -5.413 4.552 1.00 0.00 C ATOM 182 CE2 PHE A 12 0.982 -4.587 2.975 1.00 0.00 C ATOM 183 CZ PHE A 12 0.221 -5.647 3.504 1.00 0.00 C ATOM 0 H PHE A 12 -2.173 -0.640 2.990 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.417 -1.823 5.690 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.184 -0.943 4.384 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.016 -1.547 6.018 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.526 -3.944 5.875 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.472 -2.483 3.162 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.245 -6.231 4.970 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.669 -4.766 2.161 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.331 -6.643 3.101 1.00 0.00 H new ATOM 193 N PRO A 13 -2.071 0.572 6.708 1.00 0.00 N ATOM 194 CA PRO A 13 -2.324 1.935 7.147 1.00 0.00 C ATOM 195 C PRO A 13 -1.126 2.821 6.839 1.00 0.00 C ATOM 196 O PRO A 13 0.004 2.341 6.792 1.00 0.00 O ATOM 197 CB PRO A 13 -2.636 1.823 8.627 1.00 0.00 C ATOM 198 CG PRO A 13 -1.924 0.558 9.101 1.00 0.00 C ATOM 199 CD PRO A 13 -1.922 -0.327 7.851 1.00 0.00 C ATOM 0 HA PRO A 13 -3.157 2.408 6.627 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.282 2.699 9.170 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.710 1.755 8.797 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.912 0.770 9.447 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.451 0.085 9.929 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.995 -0.896 7.779 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.737 -1.050 7.886 1.00 0.00 H new ATOM 207 N LYS A 14 -1.342 4.125 6.639 1.00 0.00 N ATOM 208 CA LYS A 14 -0.263 5.101 6.509 1.00 0.00 C ATOM 209 C LYS A 14 0.698 4.937 7.677 1.00 0.00 C ATOM 210 O LYS A 14 1.899 4.871 7.426 1.00 0.00 O ATOM 211 CB LYS A 14 -0.832 6.531 6.369 1.00 0.00 C ATOM 212 CG LYS A 14 0.182 7.687 6.566 1.00 0.00 C ATOM 213 CD LYS A 14 0.596 8.473 5.297 1.00 0.00 C ATOM 214 CE LYS A 14 1.290 7.567 4.263 1.00 0.00 C ATOM 215 NZ LYS A 14 2.107 8.326 3.283 1.00 0.00 N ATOM 0 H LYS A 14 -2.274 4.532 6.563 1.00 0.00 H new ATOM 0 HA LYS A 14 0.304 4.923 5.595 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.276 6.629 5.379 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.637 6.653 7.093 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.241 8.393 7.280 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.083 7.275 7.020 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.287 8.928 4.847 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.266 9.286 5.576 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.928 6.853 4.784 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.535 6.990 3.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.549 7.664 2.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.498 8.989 2.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.847 8.857 3.785 1.00 0.00 H new ATOM 229 N GLU A 15 0.171 4.759 8.885 1.00 0.00 N ATOM 230 CA GLU A 15 0.984 4.609 10.098 1.00 0.00 C ATOM 231 C GLU A 15 1.965 3.431 10.047 1.00 0.00 C ATOM 232 O GLU A 15 2.928 3.409 10.812 1.00 0.00 O ATOM 233 CB GLU A 15 0.105 4.521 11.337 1.00 0.00 C ATOM 234 CG GLU A 15 -0.762 3.272 11.339 1.00 0.00 C ATOM 235 CD GLU A 15 -0.376 2.217 12.368 1.00 0.00 C ATOM 236 OE1 GLU A 15 0.413 1.306 12.028 1.00 0.00 O ATOM 237 OE2 GLU A 15 -0.956 2.203 13.476 1.00 0.00 O ATOM 0 H GLU A 15 -0.834 4.714 9.056 1.00 0.00 H new ATOM 0 HA GLU A 15 1.596 5.509 10.154 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.734 4.526 12.227 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.532 5.404 11.392 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.796 3.567 11.515 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.724 2.821 10.348 1.00 0.00 H new ATOM 244 N LYS A 16 1.750 2.458 9.154 1.00 0.00 N ATOM 245 CA LYS A 16 2.637 1.324 8.989 1.00 0.00 C ATOM 246 C LYS A 16 3.993 1.722 8.446 1.00 0.00 C ATOM 247 O LYS A 16 4.962 1.041 8.731 1.00 0.00 O ATOM 248 CB LYS A 16 1.919 0.290 8.100 1.00 0.00 C ATOM 249 CG LYS A 16 2.172 0.328 6.593 1.00 0.00 C ATOM 250 CD LYS A 16 3.331 -0.565 6.167 1.00 0.00 C ATOM 251 CE LYS A 16 3.083 -2.068 5.984 1.00 0.00 C ATOM 252 NZ LYS A 16 3.119 -2.867 7.239 1.00 0.00 N ATOM 0 H LYS A 16 0.947 2.445 8.526 1.00 0.00 H new ATOM 0 HA LYS A 16 2.853 0.881 9.961 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.192 -0.703 8.458 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.847 0.402 8.260 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.268 0.017 6.069 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.379 1.354 6.290 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.715 -0.178 5.224 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.124 -0.450 6.906 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.111 -2.206 5.511 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.831 -2.464 5.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.901 -3.552 7.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.262 -2.233 8.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.219 -3.376 7.352 1.00 0.00 H new ATOM 266 N ILE A 17 3.998 2.760 7.606 1.00 0.00 N ATOM 267 CA ILE A 17 5.111 3.333 6.876 1.00 0.00 C ATOM 268 C ILE A 17 5.964 2.181 6.290 1.00 0.00 C ATOM 269 O ILE A 17 6.889 1.626 6.873 1.00 0.00 O ATOM 270 CB ILE A 17 5.782 4.366 7.816 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.188 5.774 7.545 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.303 4.495 7.632 1.00 0.00 C ATOM 273 CD1 ILE A 17 4.991 6.554 8.844 1.00 0.00 C ATOM 0 H ILE A 17 3.133 3.263 7.407 1.00 0.00 H new ATOM 0 HA ILE A 17 4.849 3.907 5.987 1.00 0.00 H new ATOM 0 HB ILE A 17 5.588 4.003 8.825 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.852 6.329 6.882 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.233 5.675 7.030 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.692 5.238 8.328 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.776 3.533 7.827 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.521 4.806 6.610 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.574 7.536 8.619 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.307 6.009 9.495 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.951 6.674 9.345 1.00 0.00 H new ATOM 285 N CYS A 18 5.565 1.764 5.092 1.00 0.00 N ATOM 286 CA CYS A 18 6.257 0.766 4.308 1.00 0.00 C ATOM 287 C CYS A 18 7.585 1.409 3.937 1.00 0.00 C ATOM 288 O CYS A 18 7.559 2.414 3.216 1.00 0.00 O ATOM 289 CB CYS A 18 5.484 0.475 3.023 1.00 0.00 C ATOM 290 SG CYS A 18 6.469 -0.313 1.724 1.00 0.00 S ATOM 0 H CYS A 18 4.728 2.125 4.634 1.00 0.00 H new ATOM 0 HA CYS A 18 6.370 -0.168 4.858 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.636 -0.168 3.260 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.077 1.410 2.638 1.00 0.00 H new ATOM 0 HG CYS A 18 5.971 -1.482 1.450 1.00 0.00 H new ATOM 295 N LEU A 19 8.697 0.846 4.390 1.00 0.00 N ATOM 296 CA LEU A 19 10.020 1.315 4.030 1.00 0.00 C ATOM 297 C LEU A 19 10.849 0.115 3.560 1.00 0.00 C ATOM 298 O LEU A 19 10.610 -0.999 4.032 1.00 0.00 O ATOM 299 CB LEU A 19 10.644 2.077 5.214 1.00 0.00 C ATOM 300 CG LEU A 19 10.948 3.563 4.917 1.00 0.00 C ATOM 301 CD1 LEU A 19 9.743 4.341 4.363 1.00 0.00 C ATOM 302 CD2 LEU A 19 11.420 4.220 6.213 1.00 0.00 C ATOM 0 H LEU A 19 8.702 0.045 5.022 1.00 0.00 H new ATOM 0 HA LEU A 19 9.981 2.026 3.205 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.968 2.019 6.067 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.569 1.579 5.506 1.00 0.00 H new ATOM 0 HG LEU A 19 11.713 3.592 4.142 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.032 5.376 4.179 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.413 3.885 3.430 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.929 4.315 5.087 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.641 5.271 6.028 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.637 4.141 6.967 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.319 3.717 6.569 1.00 0.00 H new ATOM 314 N PRO A 20 11.795 0.319 2.630 1.00 0.00 N ATOM 315 CA PRO A 20 11.989 1.568 1.914 1.00 0.00 C ATOM 316 C PRO A 20 10.822 1.872 0.950 1.00 0.00 C ATOM 317 O PRO A 20 10.094 0.958 0.550 1.00 0.00 O ATOM 318 CB PRO A 20 13.301 1.416 1.178 1.00 0.00 C ATOM 319 CG PRO A 20 13.388 -0.078 0.912 1.00 0.00 C ATOM 320 CD PRO A 20 12.702 -0.696 2.130 1.00 0.00 C ATOM 0 HA PRO A 20 12.013 2.415 2.600 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.310 1.990 0.251 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.141 1.766 1.778 1.00 0.00 H new ATOM 0 HG2 PRO A 20 12.883 -0.351 -0.015 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.422 -0.410 0.822 1.00 0.00 H new ATOM 0 HD2 PRO A 20 12.162 -1.602 1.857 1.00 0.00 H new ATOM 0 HD3 PRO A 20 13.432 -0.977 2.889 1.00 0.00 H new ATOM 328 N PRO A 21 10.625 3.151 0.587 1.00 0.00 N ATOM 329 CA PRO A 21 9.461 3.626 -0.150 1.00 0.00 C ATOM 330 C PRO A 21 9.590 3.340 -1.655 1.00 0.00 C ATOM 331 O PRO A 21 9.698 4.249 -2.481 1.00 0.00 O ATOM 332 CB PRO A 21 9.369 5.114 0.205 1.00 0.00 C ATOM 333 CG PRO A 21 10.829 5.525 0.394 1.00 0.00 C ATOM 334 CD PRO A 21 11.476 4.270 0.973 1.00 0.00 C ATOM 0 HA PRO A 21 8.539 3.112 0.121 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.890 5.687 -0.589 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.786 5.275 1.112 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.290 5.816 -0.550 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.923 6.375 1.070 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.487 4.141 0.586 1.00 0.00 H new ATOM 0 HD3 PRO A 21 11.557 4.340 2.058 1.00 0.00 H new ATOM 342 N SER A 22 9.555 2.059 -2.021 1.00 0.00 N ATOM 343 CA SER A 22 9.546 1.587 -3.404 1.00 0.00 C ATOM 344 C SER A 22 8.237 0.842 -3.651 1.00 0.00 C ATOM 345 O SER A 22 7.419 1.279 -4.465 1.00 0.00 O ATOM 346 CB SER A 22 10.811 0.764 -3.684 1.00 0.00 C ATOM 347 OG SER A 22 11.060 0.670 -5.076 1.00 0.00 O ATOM 0 H SER A 22 9.531 1.298 -1.342 1.00 0.00 H new ATOM 0 HA SER A 22 9.578 2.414 -4.114 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.666 1.225 -3.189 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.699 -0.235 -3.263 1.00 0.00 H new ATOM 0 HG SER A 22 11.872 0.143 -5.228 1.00 0.00 H new ATOM 353 N SER A 23 7.979 -0.212 -2.873 1.00 0.00 N ATOM 354 CA SER A 23 6.700 -0.909 -2.844 1.00 0.00 C ATOM 355 C SER A 23 5.558 -0.030 -2.359 1.00 0.00 C ATOM 356 O SER A 23 4.404 -0.398 -2.557 1.00 0.00 O ATOM 357 CB SER A 23 6.811 -2.107 -1.919 1.00 0.00 C ATOM 358 OG SER A 23 7.947 -2.861 -2.285 1.00 0.00 O ATOM 0 H SER A 23 8.669 -0.609 -2.235 1.00 0.00 H new ATOM 0 HA SER A 23 6.475 -1.210 -3.867 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.894 -1.778 -0.883 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.913 -2.721 -1.987 1.00 0.00 H new ATOM 0 HG SER A 23 8.029 -3.637 -1.692 1.00 0.00 H new ATOM 364 N ASP A 24 5.838 1.112 -1.729 1.00 0.00 N ATOM 365 CA ASP A 24 4.797 2.027 -1.291 1.00 0.00 C ATOM 366 C ASP A 24 4.367 2.920 -2.464 1.00 0.00 C ATOM 367 O ASP A 24 4.419 4.142 -2.370 1.00 0.00 O ATOM 368 CB ASP A 24 5.235 2.831 -0.061 1.00 0.00 C ATOM 369 CG ASP A 24 4.013 3.413 0.652 1.00 0.00 C ATOM 370 OD1 ASP A 24 3.282 2.615 1.287 1.00 0.00 O ATOM 371 OD2 ASP A 24 3.807 4.647 0.641 1.00 0.00 O ATOM 0 H ASP A 24 6.785 1.422 -1.512 1.00 0.00 H new ATOM 0 HA ASP A 24 3.927 1.453 -0.974 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.793 2.190 0.622 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.906 3.635 -0.363 1.00 0.00 H new ATOM 376 N PHE A 25 4.023 2.318 -3.611 1.00 0.00 N ATOM 377 CA PHE A 25 3.965 2.977 -4.927 1.00 0.00 C ATOM 378 C PHE A 25 3.110 4.252 -4.879 1.00 0.00 C ATOM 379 O PHE A 25 3.473 5.271 -5.465 1.00 0.00 O ATOM 380 CB PHE A 25 3.438 2.009 -6.013 1.00 0.00 C ATOM 381 CG PHE A 25 2.745 0.758 -5.514 1.00 0.00 C ATOM 382 CD1 PHE A 25 1.391 0.802 -5.146 1.00 0.00 C ATOM 383 CD2 PHE A 25 3.456 -0.451 -5.419 1.00 0.00 C ATOM 384 CE1 PHE A 25 0.758 -0.356 -4.668 1.00 0.00 C ATOM 385 CE2 PHE A 25 2.817 -1.612 -4.955 1.00 0.00 C ATOM 386 CZ PHE A 25 1.467 -1.566 -4.578 1.00 0.00 C ATOM 0 H PHE A 25 3.770 1.331 -3.652 1.00 0.00 H new ATOM 0 HA PHE A 25 4.982 3.265 -5.191 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.742 2.555 -6.650 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.277 1.709 -6.641 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.837 1.725 -5.231 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.497 -0.487 -5.704 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.279 -0.317 -4.368 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.365 -2.540 -4.888 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.974 -2.458 -4.220 1.00 0.00 H new ATOM 396 N GLY A 26 1.970 4.190 -4.194 1.00 0.00 N ATOM 397 CA GLY A 26 1.426 5.284 -3.419 1.00 0.00 C ATOM 398 C GLY A 26 -0.050 5.112 -3.056 1.00 0.00 C ATOM 399 O GLY A 26 -0.667 6.068 -2.601 1.00 0.00 O ATOM 0 H GLY A 26 1.390 3.352 -4.167 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.006 5.390 -2.502 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.546 6.210 -3.981 1.00 0.00 H new ATOM 403 N LYS A 27 -0.546 3.866 -3.061 1.00 0.00 N ATOM 404 CA LYS A 27 -1.933 3.384 -2.953 1.00 0.00 C ATOM 405 C LYS A 27 -2.511 3.160 -4.348 1.00 0.00 C ATOM 406 O LYS A 27 -2.096 3.769 -5.329 1.00 0.00 O ATOM 407 CB LYS A 27 -2.828 4.200 -1.981 1.00 0.00 C ATOM 408 CG LYS A 27 -3.654 5.369 -2.550 1.00 0.00 C ATOM 409 CD LYS A 27 -5.028 4.962 -3.108 1.00 0.00 C ATOM 410 CE LYS A 27 -6.123 5.961 -2.664 1.00 0.00 C ATOM 411 NZ LYS A 27 -7.108 6.289 -3.715 1.00 0.00 N ATOM 0 H LYS A 27 0.093 3.076 -3.152 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.915 2.414 -2.457 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.520 3.505 -1.505 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.186 4.599 -1.195 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.799 6.111 -1.765 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.081 5.851 -3.343 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.986 4.923 -4.196 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.283 3.960 -2.763 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.650 5.546 -1.805 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.645 6.882 -2.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.806 6.962 -3.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.619 6.715 -4.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.593 5.421 -4.019 1.00 0.00 H new ATOM 425 N MET A 28 -3.401 2.174 -4.440 1.00 0.00 N ATOM 426 CA MET A 28 -3.924 1.583 -5.652 1.00 0.00 C ATOM 427 C MET A 28 -5.438 1.504 -5.478 1.00 0.00 C ATOM 428 O MET A 28 -6.131 2.481 -5.725 1.00 0.00 O ATOM 429 CB MET A 28 -3.264 0.210 -5.860 1.00 0.00 C ATOM 430 CG MET A 28 -1.876 0.304 -6.470 1.00 0.00 C ATOM 431 SD MET A 28 -1.844 0.543 -8.252 1.00 0.00 S ATOM 432 CE MET A 28 -0.052 0.466 -8.489 1.00 0.00 C ATOM 0 H MET A 28 -3.798 1.742 -3.606 1.00 0.00 H new ATOM 0 HA MET A 28 -3.704 2.169 -6.544 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.199 -0.305 -4.901 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.898 -0.398 -6.506 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.343 1.130 -5.998 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.328 -0.607 -6.231 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.171 0.380 -9.552 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.407 1.373 -8.094 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.348 -0.401 -7.963 1.00 0.00 H new ATOM 442 N ASP A 29 -5.920 0.378 -4.956 1.00 0.00 N ATOM 443 CA ASP A 29 -7.318 0.100 -4.621 1.00 0.00 C ATOM 444 C ASP A 29 -7.704 0.636 -3.241 1.00 0.00 C ATOM 445 O ASP A 29 -8.887 0.797 -2.945 1.00 0.00 O ATOM 446 CB ASP A 29 -7.460 -1.420 -4.639 1.00 0.00 C ATOM 447 CG ASP A 29 -8.742 -1.963 -4.025 1.00 0.00 C ATOM 448 OD1 ASP A 29 -9.729 -2.157 -4.767 1.00 0.00 O ATOM 449 OD2 ASP A 29 -8.714 -2.414 -2.861 1.00 0.00 O ATOM 0 H ASP A 29 -5.311 -0.412 -4.743 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.977 0.592 -5.336 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.399 -1.761 -5.672 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.612 -1.854 -4.110 1.00 0.00 H new ATOM 454 N CYS A 30 -6.700 0.899 -2.397 1.00 0.00 N ATOM 455 CA CYS A 30 -6.888 1.351 -1.027 1.00 0.00 C ATOM 456 C CYS A 30 -7.627 2.681 -0.968 1.00 0.00 C ATOM 457 O CYS A 30 -7.617 3.477 -1.907 1.00 0.00 O ATOM 458 CB CYS A 30 -5.537 1.535 -0.325 1.00 0.00 C ATOM 459 SG CYS A 30 -5.471 0.864 1.342 1.00 0.00 S ATOM 0 H CYS A 30 -5.719 0.800 -2.658 1.00 0.00 H new ATOM 0 HA CYS A 30 -7.478 0.583 -0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -4.761 1.061 -0.926 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -5.303 2.599 -0.285 1.00 0.00 H new ATOM 0 HG CYS A 30 -5.818 -0.389 1.320 1.00 0.00 H new ATOM 464 N ARG A 31 -8.148 2.971 0.215 1.00 0.00 N ATOM 465 CA ARG A 31 -8.764 4.207 0.568 1.00 0.00 C ATOM 466 C ARG A 31 -7.768 5.340 0.620 1.00 0.00 C ATOM 467 O ARG A 31 -6.572 5.148 0.842 1.00 0.00 O ATOM 468 CB ARG A 31 -9.529 4.010 1.866 1.00 0.00 C ATOM 469 CG ARG A 31 -8.877 3.220 2.998 1.00 0.00 C ATOM 470 CD ARG A 31 -9.816 2.636 4.066 1.00 0.00 C ATOM 471 NE ARG A 31 -10.830 3.587 4.575 1.00 0.00 N ATOM 472 CZ ARG A 31 -11.998 3.897 3.987 1.00 0.00 C ATOM 473 NH1 ARG A 31 -12.482 3.171 2.987 1.00 0.00 N ATOM 474 NH2 ARG A 31 -12.672 4.970 4.385 1.00 0.00 N ATOM 0 H ARG A 31 -8.144 2.302 0.985 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.473 4.504 -0.205 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.777 4.998 2.255 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.470 3.518 1.621 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.311 2.399 2.557 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.159 3.871 3.496 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.327 1.768 3.648 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.217 2.280 4.904 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.622 4.052 5.458 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.965 2.359 2.650 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.371 3.425 2.556 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.303 5.555 5.134 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.559 5.209 3.941 1.00 0.00 H new ATOM 488 N TRP A 32 -8.301 6.542 0.494 1.00 0.00 N ATOM 489 CA TRP A 32 -7.626 7.839 0.525 1.00 0.00 C ATOM 490 C TRP A 32 -7.255 8.207 1.975 1.00 0.00 C ATOM 491 O TRP A 32 -7.497 9.306 2.463 1.00 0.00 O ATOM 492 CB TRP A 32 -8.557 8.842 -0.180 1.00 0.00 C ATOM 493 CG TRP A 32 -8.184 10.287 -0.219 1.00 0.00 C ATOM 494 CD1 TRP A 32 -6.935 10.792 -0.239 1.00 0.00 C ATOM 495 CD2 TRP A 32 -9.077 11.433 -0.172 1.00 0.00 C ATOM 496 NE1 TRP A 32 -6.992 12.167 -0.147 1.00 0.00 N ATOM 497 CE2 TRP A 32 -8.289 12.609 -0.020 1.00 0.00 C ATOM 498 CE3 TRP A 32 -10.479 11.590 -0.196 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -8.862 13.864 0.215 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -11.069 12.843 0.057 1.00 0.00 C ATOM 501 CH2 TRP A 32 -10.260 13.968 0.292 1.00 0.00 C ATOM 0 H TRP A 32 -9.306 6.651 0.355 1.00 0.00 H new ATOM 0 HA TRP A 32 -6.675 7.835 -0.007 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -8.678 8.508 -1.210 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -9.535 8.770 0.295 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -6.029 10.210 -0.315 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -6.176 12.779 -0.170 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -11.107 10.738 -0.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -8.239 14.738 0.335 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -12.145 12.940 0.071 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -10.716 14.917 0.533 1.00 0.00 H new ATOM 512 N ARG A 33 -6.700 7.247 2.712 1.00 0.00 N ATOM 513 CA ARG A 33 -6.222 7.360 4.093 1.00 0.00 C ATOM 514 C ARG A 33 -5.249 6.230 4.438 1.00 0.00 C ATOM 515 O ARG A 33 -4.558 6.274 5.457 1.00 0.00 O ATOM 516 CB ARG A 33 -7.373 7.412 5.120 1.00 0.00 C ATOM 517 CG ARG A 33 -8.738 6.864 4.683 1.00 0.00 C ATOM 518 CD ARG A 33 -9.858 7.095 5.707 1.00 0.00 C ATOM 519 NE ARG A 33 -9.584 6.490 7.020 1.00 0.00 N ATOM 520 CZ ARG A 33 -9.064 7.094 8.093 1.00 0.00 C ATOM 521 NH1 ARG A 33 -8.740 8.383 8.100 1.00 0.00 N ATOM 522 NH2 ARG A 33 -8.845 6.347 9.162 1.00 0.00 N ATOM 0 H ARG A 33 -6.562 6.308 2.338 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.692 8.310 4.155 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.058 6.862 6.006 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.508 8.451 5.421 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.020 7.330 3.739 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -8.646 5.794 4.495 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -10.009 8.167 5.834 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.789 6.686 5.314 1.00 0.00 H new ATOM 0 HE ARG A 33 -9.816 5.502 7.123 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.886 8.950 7.265 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.345 8.805 8.941 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.072 5.353 9.145 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.449 6.765 10.004 1.00 0.00 H new ATOM 536 N TRP A 34 -5.249 5.176 3.629 1.00 0.00 N ATOM 537 CA TRP A 34 -4.459 3.975 3.778 1.00 0.00 C ATOM 538 C TRP A 34 -3.626 3.877 2.493 1.00 0.00 C ATOM 539 O TRP A 34 -3.714 4.733 1.603 1.00 0.00 O ATOM 540 CB TRP A 34 -5.400 2.802 4.085 1.00 0.00 C ATOM 541 CG TRP A 34 -5.902 2.751 5.498 1.00 0.00 C ATOM 542 CD1 TRP A 34 -6.522 3.724 6.200 1.00 0.00 C ATOM 543 CD2 TRP A 34 -5.811 1.630 6.411 1.00 0.00 C ATOM 544 NE1 TRP A 34 -6.667 3.323 7.513 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.355 1.993 7.672 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.274 0.345 6.284 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.416 1.092 8.745 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -5.300 -0.564 7.353 1.00 0.00 C ATOM 549 CH2 TRP A 34 -5.888 -0.201 8.578 1.00 0.00 C ATOM 0 H TRP A 34 -5.842 5.143 2.800 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.761 3.972 4.615 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.256 2.855 3.412 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.879 1.870 3.865 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -6.853 4.670 5.797 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -6.968 3.936 8.270 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.831 0.046 5.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.861 1.386 9.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.867 -1.546 7.234 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -5.934 -0.913 9.388 1.00 0.00 H new ATOM 560 N LYS A 35 -2.713 2.919 2.424 1.00 0.00 N ATOM 561 CA LYS A 35 -1.725 2.783 1.356 1.00 0.00 C ATOM 562 C LYS A 35 -1.510 1.303 1.072 1.00 0.00 C ATOM 563 O LYS A 35 -2.296 0.468 1.508 1.00 0.00 O ATOM 564 CB LYS A 35 -0.453 3.567 1.720 1.00 0.00 C ATOM 565 CG LYS A 35 0.062 3.182 3.089 1.00 0.00 C ATOM 566 CD LYS A 35 1.242 4.077 3.411 1.00 0.00 C ATOM 567 CE LYS A 35 1.915 3.373 4.569 1.00 0.00 C ATOM 568 NZ LYS A 35 2.984 2.515 4.065 1.00 0.00 N ATOM 0 H LYS A 35 -2.634 2.189 3.132 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.074 3.224 0.423 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.318 3.378 0.973 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.664 4.636 1.697 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.721 3.299 3.838 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.363 2.134 3.103 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.913 4.178 2.558 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.920 5.082 3.685 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.321 4.105 5.267 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.186 2.778 5.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.905 1.572 4.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.903 2.430 3.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.906 2.931 4.307 1.00 0.00 H new ATOM 582 N CYS A 36 -0.515 0.951 0.268 1.00 0.00 N ATOM 583 CA CYS A 36 -0.327 -0.418 -0.198 1.00 0.00 C ATOM 584 C CYS A 36 1.171 -0.703 -0.270 1.00 0.00 C ATOM 585 O CYS A 36 1.943 0.217 -0.504 1.00 0.00 O ATOM 586 CB CYS A 36 -0.946 -0.538 -1.588 1.00 0.00 C ATOM 587 SG CYS A 36 -1.015 -2.236 -2.157 1.00 0.00 S ATOM 0 H CYS A 36 0.185 1.606 -0.080 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.800 -1.131 0.478 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.953 -0.121 -1.572 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.366 0.056 -2.294 1.00 0.00 H new ATOM 0 HG CYS A 36 -1.939 -2.353 -3.064 1.00 0.00 H new ATOM 592 N CYS A 37 1.585 -1.953 -0.083 1.00 0.00 N ATOM 593 CA CYS A 37 2.953 -2.451 -0.223 1.00 0.00 C ATOM 594 C CYS A 37 2.870 -3.876 -0.739 1.00 0.00 C ATOM 595 O CYS A 37 1.868 -4.523 -0.425 1.00 0.00 O ATOM 596 CB CYS A 37 3.607 -2.552 1.152 1.00 0.00 C ATOM 597 SG CYS A 37 5.259 -3.283 1.206 1.00 0.00 S ATOM 0 H CYS A 37 0.936 -2.692 0.187 1.00 0.00 H new ATOM 0 HA CYS A 37 3.514 -1.787 -0.880 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.663 -1.550 1.578 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.953 -3.137 1.799 1.00 0.00 H new ATOM 0 HG CYS A 37 5.172 -4.524 1.584 1.00 0.00 H new ATOM 602 N LYS A 38 3.939 -4.381 -1.379 1.00 0.00 N ATOM 603 CA LYS A 38 4.254 -5.789 -1.652 1.00 0.00 C ATOM 604 C LYS A 38 4.229 -6.631 -0.372 1.00 0.00 C ATOM 605 O LYS A 38 5.271 -6.982 0.172 1.00 0.00 O ATOM 606 CB LYS A 38 5.638 -5.905 -2.313 1.00 0.00 C ATOM 607 CG LYS A 38 5.628 -5.604 -3.807 1.00 0.00 C ATOM 608 CD LYS A 38 6.852 -6.303 -4.430 1.00 0.00 C ATOM 609 CE LYS A 38 7.254 -5.750 -5.795 1.00 0.00 C ATOM 610 NZ LYS A 38 8.372 -6.522 -6.377 1.00 0.00 N ATOM 0 H LYS A 38 4.662 -3.763 -1.747 1.00 0.00 H new ATOM 0 HA LYS A 38 3.489 -6.171 -2.328 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.326 -5.220 -1.818 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.023 -6.913 -2.156 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.707 -5.965 -4.264 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.671 -4.529 -3.982 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.697 -6.209 -3.748 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.639 -7.367 -4.529 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.398 -5.781 -6.469 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.544 -4.704 -5.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 8.624 -6.123 -7.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.195 -6.472 -5.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 8.085 -7.515 -6.493 1.00 0.00 H new ATOM 624 N LYS A 39 3.020 -6.890 0.125 1.00 0.00 N ATOM 625 CA LYS A 39 2.656 -7.717 1.287 1.00 0.00 C ATOM 626 C LYS A 39 3.784 -7.872 2.312 1.00 0.00 C ATOM 627 O LYS A 39 4.274 -8.977 2.543 1.00 0.00 O ATOM 628 CB LYS A 39 2.008 -9.043 0.893 1.00 0.00 C ATOM 629 CG LYS A 39 2.736 -9.726 -0.262 1.00 0.00 C ATOM 630 CD LYS A 39 2.365 -11.199 -0.369 1.00 0.00 C ATOM 631 CE LYS A 39 0.952 -11.388 -0.909 1.00 0.00 C ATOM 632 NZ LYS A 39 0.764 -12.777 -1.353 1.00 0.00 N ATOM 0 H LYS A 39 2.190 -6.491 -0.313 1.00 0.00 H new ATOM 0 HA LYS A 39 1.883 -7.154 1.810 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.996 -9.709 1.756 1.00 0.00 H new ATOM 0 HB3 LYS A 39 0.970 -8.867 0.611 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.491 -9.220 -1.196 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.813 -9.631 -0.121 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.075 -11.706 -1.022 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.445 -11.666 0.612 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.223 -11.143 -0.137 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.777 -10.705 -1.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -0.202 -12.897 -1.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.449 -12.997 -2.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.912 -13.421 -0.550 1.00 0.00 H new ATOM 646 N GLY A 40 4.177 -6.776 2.941 1.00 0.00 N ATOM 647 CA GLY A 40 5.285 -6.754 3.869 1.00 0.00 C ATOM 648 C GLY A 40 5.592 -5.301 4.204 1.00 0.00 C ATOM 649 O GLY A 40 4.708 -4.443 4.042 1.00 0.00 O ATOM 0 H GLY A 40 3.727 -5.869 2.817 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.035 -7.309 4.773 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.159 -7.236 3.430 1.00 0.00 H new ATOM 653 N SER A 41 6.808 -5.037 4.676 1.00 0.00 N ATOM 654 CA SER A 41 7.424 -3.719 4.751 1.00 0.00 C ATOM 655 C SER A 41 8.901 -3.909 5.105 1.00 0.00 C ATOM 656 O SER A 41 9.273 -3.876 6.282 1.00 0.00 O ATOM 657 CB SER A 41 6.676 -2.773 5.713 1.00 0.00 C ATOM 658 OG SER A 41 5.924 -3.409 6.735 1.00 0.00 O ATOM 0 H SER A 41 7.418 -5.773 5.033 1.00 0.00 H new ATOM 0 HA SER A 41 7.355 -3.219 3.785 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.404 -2.110 6.181 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.003 -2.146 5.128 1.00 0.00 H new ATOM 0 HG SER A 41 6.025 -2.912 7.573 1.00 0.00 H new ATOM 664 N GLY A 42 9.745 -4.159 4.103 1.00 0.00 N ATOM 665 CA GLY A 42 11.175 -4.336 4.293 1.00 0.00 C ATOM 666 C GLY A 42 11.936 -4.180 2.997 1.00 0.00 C ATOM 667 O GLY A 42 13.183 -4.201 3.061 1.00 0.00 O ATOM 0 H GLY A 42 9.447 -4.244 3.131 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.538 -3.608 5.018 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.367 -5.324 4.711 1.00 0.00 H new TER 671 GLY A 42