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 115:sc= 0.534 USER MOD Set 1.2: A 37 CYS SG : rot -70:sc= 0.902 USER MOD Set 2.1: A 5 HIS : no HD1:sc= -0.541 X(o=-0.57,f=-0.56) USER MOD Set 2.2: A 10 HIS : no HD1:sc= -0.0309 X(o=-0.57,f=-0.51) USER MOD Set 3.1: A 4 CYS SG : rot -150:sc= -0.133 USER MOD Set 3.2: A 30 CYS SG : rot 129:sc= 1.03 USER MOD Set 3.3: A 36 CYS SG : rot -124:sc= 0.96 USER MOD Single : A 1 TYR N :NH3+ 180:sc= 0.531 (180deg=0.531) 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 X(o=0,f=-0.057) 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 11 CYS SG : rot -80:sc= -0.638 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -162:sc= -0.0928 (180deg=-0.516) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0.00279 USER MOD Single : A 27 LYS NZ :NH3+ 174:sc= 1.99 (180deg=1.95) USER MOD Single : A 28 MET CE :methyl 145:sc= -1.93 (180deg=-2.74) USER MOD Single : A 35 LYS NZ :NH3+ 141:sc= 0.973 (180deg=0.498) 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 Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.726 -4.530 -3.958 1.00 0.00 N ATOM 2 CA TYR A 1 -8.266 -4.640 -3.822 1.00 0.00 C ATOM 3 C TYR A 1 -7.524 -5.124 -5.086 1.00 0.00 C ATOM 4 O TYR A 1 -6.299 -4.985 -5.109 1.00 0.00 O ATOM 5 CB TYR A 1 -7.885 -5.451 -2.572 1.00 0.00 C ATOM 6 CG TYR A 1 -8.547 -6.815 -2.446 1.00 0.00 C ATOM 7 CD1 TYR A 1 -8.247 -7.863 -3.341 1.00 0.00 C ATOM 8 CD2 TYR A 1 -9.497 -7.027 -1.429 1.00 0.00 C ATOM 9 CE1 TYR A 1 -8.937 -9.087 -3.255 1.00 0.00 C ATOM 10 CE2 TYR A 1 -10.201 -8.239 -1.347 1.00 0.00 C ATOM 11 CZ TYR A 1 -9.933 -9.273 -2.270 1.00 0.00 C ATOM 12 OH TYR A 1 -10.665 -10.417 -2.204 1.00 0.00 O ATOM 0 H1 TYR A 1 -10.134 -4.199 -3.061 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.954 -3.852 -4.713 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.124 -5.461 -4.197 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.913 -3.617 -3.690 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.804 -5.590 -2.567 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -8.135 -4.863 -1.689 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -7.486 -7.726 -4.095 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -9.686 -6.249 -0.704 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -8.705 -9.886 -3.944 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -10.947 -8.380 -0.579 1.00 0.00 H new ATOM 0 HH TYR A 1 -11.299 -10.357 -1.459 1.00 0.00 H new ATOM 22 N LYS A 2 -8.160 -5.693 -6.129 1.00 0.00 N ATOM 23 CA LYS A 2 -7.472 -6.388 -7.237 1.00 0.00 C ATOM 24 C LYS A 2 -6.284 -5.639 -7.849 1.00 0.00 C ATOM 25 O LYS A 2 -5.207 -6.226 -7.917 1.00 0.00 O ATOM 26 CB LYS A 2 -8.459 -6.780 -8.351 1.00 0.00 C ATOM 27 CG LYS A 2 -9.129 -8.141 -8.100 1.00 0.00 C ATOM 28 CD LYS A 2 -9.173 -8.988 -9.384 1.00 0.00 C ATOM 29 CE LYS A 2 -9.583 -10.426 -9.071 1.00 0.00 C ATOM 30 NZ LYS A 2 -11.016 -10.556 -8.749 1.00 0.00 N ATOM 0 H LYS A 2 -9.175 -5.683 -6.228 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.054 -7.277 -6.765 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.228 -6.012 -8.436 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.931 -6.810 -9.304 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.584 -8.680 -7.325 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.142 -7.987 -7.729 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.878 -8.550 -10.090 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.194 -8.980 -9.864 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.349 -11.060 -9.926 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.992 -10.793 -8.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.237 -11.552 -8.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.239 -9.975 -7.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.584 -10.234 -9.558 1.00 0.00 H new ATOM 44 N GLN A 3 -6.431 -4.390 -8.301 1.00 0.00 N ATOM 45 CA GLN A 3 -5.351 -3.627 -8.945 1.00 0.00 C ATOM 46 C GLN A 3 -4.122 -3.559 -8.032 1.00 0.00 C ATOM 47 O GLN A 3 -2.982 -3.697 -8.485 1.00 0.00 O ATOM 48 CB GLN A 3 -5.865 -2.218 -9.298 1.00 0.00 C ATOM 49 CG GLN A 3 -4.809 -1.258 -9.876 1.00 0.00 C ATOM 50 CD GLN A 3 -5.165 0.218 -9.690 1.00 0.00 C ATOM 51 OE1 GLN A 3 -5.390 0.687 -8.574 1.00 0.00 O ATOM 52 NE2 GLN A 3 -5.138 0.996 -10.757 1.00 0.00 N ATOM 0 H GLN A 3 -7.308 -3.874 -8.231 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.047 -4.129 -9.863 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -6.677 -2.315 -10.019 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -6.288 -1.768 -8.400 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.849 -1.456 -9.399 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.685 -1.463 -10.939 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.950 0.595 -11.676 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.305 1.998 -10.662 1.00 0.00 H new ATOM 61 N CYS A 4 -4.361 -3.368 -6.735 1.00 0.00 N ATOM 62 CA CYS A 4 -3.344 -3.502 -5.715 1.00 0.00 C ATOM 63 C CYS A 4 -2.633 -4.837 -5.737 1.00 0.00 C ATOM 64 O CYS A 4 -1.415 -4.870 -5.912 1.00 0.00 O ATOM 65 CB CYS A 4 -3.936 -3.232 -4.342 1.00 0.00 C ATOM 66 SG CYS A 4 -2.849 -2.238 -3.347 1.00 0.00 S ATOM 0 H CYS A 4 -5.278 -3.114 -6.368 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.583 -2.754 -5.940 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.895 -2.726 -4.451 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.131 -4.178 -3.836 1.00 0.00 H new ATOM 0 HG CYS A 4 -3.018 -2.533 -2.092 1.00 0.00 H new ATOM 71 N HIS A 5 -3.392 -5.916 -5.555 1.00 0.00 N ATOM 72 CA HIS A 5 -2.843 -7.266 -5.475 1.00 0.00 C ATOM 73 C HIS A 5 -2.041 -7.583 -6.739 1.00 0.00 C ATOM 74 O HIS A 5 -0.978 -8.199 -6.651 1.00 0.00 O ATOM 75 CB HIS A 5 -3.956 -8.289 -5.213 1.00 0.00 C ATOM 76 CG HIS A 5 -4.454 -8.310 -3.785 1.00 0.00 C ATOM 77 ND1 HIS A 5 -4.701 -9.439 -3.038 1.00 0.00 N ATOM 78 CD2 HIS A 5 -4.733 -7.230 -2.991 1.00 0.00 C ATOM 79 CE1 HIS A 5 -5.133 -9.050 -1.829 1.00 0.00 C ATOM 80 NE2 HIS A 5 -5.150 -7.710 -1.751 1.00 0.00 N ATOM 0 H HIS A 5 -4.407 -5.877 -5.459 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.156 -7.327 -4.631 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.795 -8.075 -5.875 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.590 -9.282 -5.473 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.646 -6.192 -3.275 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.425 -9.719 -1.033 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.417 -7.151 -0.941 1.00 0.00 H new ATOM 88 N LYS A 6 -2.471 -7.061 -7.892 1.00 0.00 N ATOM 89 CA LYS A 6 -1.736 -7.091 -9.150 1.00 0.00 C ATOM 90 C LYS A 6 -0.310 -6.552 -8.967 1.00 0.00 C ATOM 91 O LYS A 6 0.646 -7.261 -9.276 1.00 0.00 O ATOM 92 CB LYS A 6 -2.519 -6.319 -10.226 1.00 0.00 C ATOM 93 CG LYS A 6 -2.772 -7.156 -11.490 1.00 0.00 C ATOM 94 CD LYS A 6 -4.258 -7.422 -11.729 1.00 0.00 C ATOM 95 CE LYS A 6 -4.927 -8.265 -10.636 1.00 0.00 C ATOM 96 NZ LYS A 6 -4.641 -9.708 -10.764 1.00 0.00 N ATOM 0 H LYS A 6 -3.372 -6.591 -7.973 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.636 -8.124 -9.485 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.474 -5.995 -9.812 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.967 -5.419 -10.496 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.356 -6.638 -12.354 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.245 -8.106 -11.404 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.779 -6.468 -11.807 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.376 -7.929 -12.687 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.589 -7.918 -9.660 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.005 -8.109 -10.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.119 -10.226 -9.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.987 -10.050 -11.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.615 -9.866 -10.700 1.00 0.00 H new ATOM 110 N LYS A 7 -0.131 -5.342 -8.420 1.00 0.00 N ATOM 111 CA LYS A 7 1.171 -4.751 -8.135 1.00 0.00 C ATOM 112 C LYS A 7 1.827 -5.357 -6.875 1.00 0.00 C ATOM 113 O LYS A 7 2.881 -4.878 -6.451 1.00 0.00 O ATOM 114 CB LYS A 7 0.990 -3.226 -8.059 1.00 0.00 C ATOM 115 CG LYS A 7 1.499 -2.445 -9.288 1.00 0.00 C ATOM 116 CD LYS A 7 2.905 -1.818 -9.226 1.00 0.00 C ATOM 117 CE LYS A 7 2.855 -0.281 -9.251 1.00 0.00 C ATOM 118 NZ LYS A 7 4.147 0.363 -9.566 1.00 0.00 N ATOM 0 H LYS A 7 -0.910 -4.738 -8.159 1.00 0.00 H new ATOM 0 HA LYS A 7 1.872 -4.983 -8.937 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.069 -3.008 -7.922 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.508 -2.858 -7.174 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.474 -3.119 -10.144 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.787 -1.645 -9.491 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.409 -2.149 -8.318 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.498 -2.175 -10.068 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.116 0.035 -9.987 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.511 0.076 -8.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.030 1.396 -9.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.853 0.093 -8.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.469 0.054 -10.505 1.00 0.00 H new ATOM 132 N GLY A 8 1.232 -6.376 -6.238 1.00 0.00 N ATOM 133 CA GLY A 8 1.726 -7.064 -5.041 1.00 0.00 C ATOM 134 C GLY A 8 1.168 -6.527 -3.721 1.00 0.00 C ATOM 135 O GLY A 8 1.582 -6.985 -2.653 1.00 0.00 O ATOM 0 H GLY A 8 0.345 -6.761 -6.563 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.481 -8.123 -5.120 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.813 -6.989 -5.018 1.00 0.00 H new ATOM 139 N GLY A 9 0.290 -5.528 -3.764 1.00 0.00 N ATOM 140 CA GLY A 9 -0.039 -4.706 -2.615 1.00 0.00 C ATOM 141 C GLY A 9 -1.361 -5.138 -1.992 1.00 0.00 C ATOM 142 O GLY A 9 -2.302 -5.424 -2.726 1.00 0.00 O ATOM 0 H GLY A 9 -0.216 -5.268 -4.611 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.757 -4.777 -1.873 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.100 -3.661 -2.917 1.00 0.00 H new ATOM 146 N HIS A 10 -1.444 -5.170 -0.659 1.00 0.00 N ATOM 147 CA HIS A 10 -2.606 -5.709 0.041 1.00 0.00 C ATOM 148 C HIS A 10 -3.545 -4.559 0.432 1.00 0.00 C ATOM 149 O HIS A 10 -4.641 -4.457 -0.112 1.00 0.00 O ATOM 150 CB HIS A 10 -2.151 -6.553 1.253 1.00 0.00 C ATOM 151 CG HIS A 10 -2.688 -7.956 1.178 1.00 0.00 C ATOM 152 ND1 HIS A 10 -2.257 -8.903 0.275 1.00 0.00 N ATOM 153 CD2 HIS A 10 -3.658 -8.528 1.957 1.00 0.00 C ATOM 154 CE1 HIS A 10 -2.939 -10.032 0.504 1.00 0.00 C ATOM 155 NE2 HIS A 10 -3.783 -9.859 1.536 1.00 0.00 N ATOM 0 H HIS A 10 -0.710 -4.824 -0.040 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.166 -6.378 -0.613 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.062 -6.580 1.291 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.490 -6.081 2.175 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.219 -8.046 2.744 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.828 -10.948 -0.058 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.400 -10.565 1.938 1.00 0.00 H new ATOM 163 N CYS A 11 -3.098 -3.719 1.375 1.00 0.00 N ATOM 164 CA CYS A 11 -3.699 -2.540 2.003 1.00 0.00 C ATOM 165 C CYS A 11 -3.026 -2.432 3.363 1.00 0.00 C ATOM 166 O CYS A 11 -3.153 -3.366 4.159 1.00 0.00 O ATOM 167 CB CYS A 11 -5.220 -2.598 2.238 1.00 0.00 C ATOM 168 SG CYS A 11 -5.938 -1.011 2.731 1.00 0.00 S ATOM 0 H CYS A 11 -2.171 -3.878 1.769 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.552 -1.697 1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.708 -2.940 1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.432 -3.339 3.009 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.729 -0.816 3.999 1.00 0.00 H new ATOM 173 N PHE A 12 -2.307 -1.340 3.636 1.00 0.00 N ATOM 174 CA PHE A 12 -1.752 -1.088 4.958 1.00 0.00 C ATOM 175 C PHE A 12 -2.029 0.353 5.373 1.00 0.00 C ATOM 176 O PHE A 12 -2.133 1.222 4.503 1.00 0.00 O ATOM 177 CB PHE A 12 -0.244 -1.423 5.013 1.00 0.00 C ATOM 178 CG PHE A 12 0.156 -2.778 4.496 1.00 0.00 C ATOM 179 CD1 PHE A 12 -0.443 -3.905 5.068 1.00 0.00 C ATOM 180 CD2 PHE A 12 1.135 -2.929 3.498 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.201 -5.176 4.538 1.00 0.00 C ATOM 182 CE2 PHE A 12 1.399 -4.216 2.988 1.00 0.00 C ATOM 183 CZ PHE A 12 0.708 -5.334 3.481 1.00 0.00 C ATOM 0 H PHE A 12 -2.097 -0.615 2.950 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.243 -1.749 5.672 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.296 -0.666 4.444 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.088 -1.340 6.048 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.095 -3.793 5.922 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.677 -2.071 3.128 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.714 -6.036 4.942 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.139 -4.343 2.212 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.875 -6.310 3.049 1.00 0.00 H new ATOM 193 N PRO A 13 -2.163 0.644 6.675 1.00 0.00 N ATOM 194 CA PRO A 13 -2.463 1.995 7.111 1.00 0.00 C ATOM 195 C PRO A 13 -1.246 2.863 6.829 1.00 0.00 C ATOM 196 O PRO A 13 -0.116 2.379 6.864 1.00 0.00 O ATOM 197 CB PRO A 13 -2.804 1.887 8.591 1.00 0.00 C ATOM 198 CG PRO A 13 -2.036 0.656 9.049 1.00 0.00 C ATOM 199 CD PRO A 13 -1.989 -0.242 7.817 1.00 0.00 C ATOM 0 HA PRO A 13 -3.302 2.457 6.590 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.496 2.778 9.139 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.876 1.771 8.747 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.034 0.917 9.389 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.537 0.162 9.882 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -1.040 -0.775 7.757 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.776 -0.995 7.851 1.00 0.00 H new ATOM 207 N LYS A 14 -1.456 4.148 6.555 1.00 0.00 N ATOM 208 CA LYS A 14 -0.387 5.128 6.427 1.00 0.00 C ATOM 209 C LYS A 14 0.537 5.031 7.627 1.00 0.00 C ATOM 210 O LYS A 14 1.744 4.947 7.423 1.00 0.00 O ATOM 211 CB LYS A 14 -0.972 6.523 6.122 1.00 0.00 C ATOM 212 CG LYS A 14 -0.016 7.717 6.298 1.00 0.00 C ATOM 213 CD LYS A 14 0.353 8.479 5.011 1.00 0.00 C ATOM 214 CE LYS A 14 1.343 7.709 4.124 1.00 0.00 C ATOM 215 NZ LYS A 14 1.813 8.518 2.978 1.00 0.00 N ATOM 0 H LYS A 14 -2.387 4.541 6.414 1.00 0.00 H new ATOM 0 HA LYS A 14 0.250 4.917 5.568 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.335 6.524 5.094 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.837 6.680 6.766 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.469 8.421 6.996 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.903 7.357 6.760 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.554 8.682 4.442 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.785 9.444 5.277 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.199 7.399 4.723 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.867 6.801 3.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.479 7.958 2.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.000 8.793 2.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.291 9.372 3.329 1.00 0.00 H new ATOM 229 N GLU A 15 -0.031 4.890 8.820 1.00 0.00 N ATOM 230 CA GLU A 15 0.733 4.843 10.066 1.00 0.00 C ATOM 231 C GLU A 15 1.705 3.660 10.159 1.00 0.00 C ATOM 232 O GLU A 15 2.676 3.737 10.904 1.00 0.00 O ATOM 233 CB GLU A 15 -0.214 4.952 11.265 1.00 0.00 C ATOM 234 CG GLU A 15 -1.094 3.712 11.506 1.00 0.00 C ATOM 235 CD GLU A 15 -2.602 3.986 11.651 1.00 0.00 C ATOM 236 OE1 GLU A 15 -3.095 5.078 11.283 1.00 0.00 O ATOM 237 OE2 GLU A 15 -3.372 3.065 12.010 1.00 0.00 O ATOM 0 H GLU A 15 -1.039 4.805 8.953 1.00 0.00 H new ATOM 0 HA GLU A 15 1.392 5.711 10.077 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.377 5.141 12.161 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.861 5.817 11.122 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.947 3.018 10.679 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.745 3.211 12.409 1.00 0.00 H new ATOM 244 N LYS A 16 1.523 2.597 9.362 1.00 0.00 N ATOM 245 CA LYS A 16 2.490 1.508 9.304 1.00 0.00 C ATOM 246 C LYS A 16 3.828 2.005 8.788 1.00 0.00 C ATOM 247 O LYS A 16 4.851 1.547 9.284 1.00 0.00 O ATOM 248 CB LYS A 16 1.913 0.318 8.504 1.00 0.00 C ATOM 249 CG LYS A 16 2.087 0.382 6.982 1.00 0.00 C ATOM 250 CD LYS A 16 3.262 -0.444 6.467 1.00 0.00 C ATOM 251 CE LYS A 16 3.216 -1.982 6.385 1.00 0.00 C ATOM 252 NZ LYS A 16 3.401 -2.700 7.673 1.00 0.00 N ATOM 0 H LYS A 16 0.714 2.475 8.752 1.00 0.00 H new ATOM 0 HA LYS A 16 2.681 1.133 10.310 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.382 -0.598 8.865 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.848 0.240 8.725 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.171 0.033 6.505 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.226 1.421 6.684 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.480 -0.084 5.462 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.120 -0.190 7.090 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.256 -2.277 5.960 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.988 -2.314 5.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.657 -3.690 7.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.160 -2.244 8.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.516 -2.669 8.218 1.00 0.00 H new ATOM 266 N ILE A 17 3.794 2.917 7.808 1.00 0.00 N ATOM 267 CA ILE A 17 4.889 3.398 6.985 1.00 0.00 C ATOM 268 C ILE A 17 5.610 2.188 6.360 1.00 0.00 C ATOM 269 O ILE A 17 6.269 1.404 7.038 1.00 0.00 O ATOM 270 CB ILE A 17 5.723 4.366 7.860 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.229 5.826 7.647 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.232 4.317 7.565 1.00 0.00 C ATOM 273 CD1 ILE A 17 4.480 6.329 8.884 1.00 0.00 C ATOM 0 H ILE A 17 2.917 3.372 7.556 1.00 0.00 H new ATOM 0 HA ILE A 17 4.588 3.985 6.117 1.00 0.00 H new ATOM 0 HB ILE A 17 5.579 4.041 8.891 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.079 6.476 7.441 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.575 5.871 6.776 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.753 5.020 8.215 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.606 3.310 7.747 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.408 4.586 6.524 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.143 7.352 8.714 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.618 5.689 9.072 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.145 6.305 9.747 1.00 0.00 H new ATOM 285 N CYS A 18 5.421 1.945 5.057 1.00 0.00 N ATOM 286 CA CYS A 18 6.248 0.926 4.410 1.00 0.00 C ATOM 287 C CYS A 18 7.644 1.510 4.283 1.00 0.00 C ATOM 288 O CYS A 18 7.788 2.644 3.823 1.00 0.00 O ATOM 289 CB CYS A 18 5.714 0.503 3.039 1.00 0.00 C ATOM 290 SG CYS A 18 6.965 0.002 1.826 1.00 0.00 S ATOM 0 H CYS A 18 4.740 2.413 4.459 1.00 0.00 H new ATOM 0 HA CYS A 18 6.242 0.019 5.015 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.020 -0.325 3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.141 1.331 2.622 1.00 0.00 H new ATOM 0 HG CYS A 18 6.809 -1.256 1.536 1.00 0.00 H new ATOM 295 N LEU A 19 8.651 0.718 4.625 1.00 0.00 N ATOM 296 CA LEU A 19 10.036 0.987 4.298 1.00 0.00 C ATOM 297 C LEU A 19 10.716 -0.357 4.010 1.00 0.00 C ATOM 298 O LEU A 19 10.372 -1.353 4.652 1.00 0.00 O ATOM 299 CB LEU A 19 10.705 1.767 5.451 1.00 0.00 C ATOM 300 CG LEU A 19 11.425 3.051 4.996 1.00 0.00 C ATOM 301 CD1 LEU A 19 10.485 4.065 4.330 1.00 0.00 C ATOM 302 CD2 LEU A 19 12.116 3.700 6.193 1.00 0.00 C ATOM 0 H LEU A 19 8.520 -0.147 5.149 1.00 0.00 H new ATOM 0 HA LEU A 19 10.126 1.616 3.412 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.946 2.029 6.189 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.423 1.116 5.949 1.00 0.00 H new ATOM 0 HG LEU A 19 12.157 2.757 4.243 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.053 4.947 4.033 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.028 3.614 3.449 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.706 4.356 5.034 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.625 4.608 5.871 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.373 3.950 6.951 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.844 3.006 6.613 1.00 0.00 H new ATOM 314 N PRO A 20 11.676 -0.406 3.075 1.00 0.00 N ATOM 315 CA PRO A 20 11.994 0.680 2.161 1.00 0.00 C ATOM 316 C PRO A 20 10.855 0.969 1.160 1.00 0.00 C ATOM 317 O PRO A 20 10.002 0.108 0.943 1.00 0.00 O ATOM 318 CB PRO A 20 13.282 0.282 1.479 1.00 0.00 C ATOM 319 CG PRO A 20 13.246 -1.238 1.511 1.00 0.00 C ATOM 320 CD PRO A 20 12.509 -1.564 2.807 1.00 0.00 C ATOM 0 HA PRO A 20 12.113 1.620 2.700 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.329 0.661 0.458 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.152 0.674 2.005 1.00 0.00 H new ATOM 0 HG2 PRO A 20 12.725 -1.643 0.643 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.251 -1.661 1.506 1.00 0.00 H new ATOM 0 HD2 PRO A 20 11.906 -2.466 2.701 1.00 0.00 H new ATOM 0 HD3 PRO A 20 13.209 -1.743 3.623 1.00 0.00 H new ATOM 328 N PRO A 21 10.797 2.202 0.618 1.00 0.00 N ATOM 329 CA PRO A 21 9.730 2.668 -0.270 1.00 0.00 C ATOM 330 C PRO A 21 9.844 2.031 -1.674 1.00 0.00 C ATOM 331 O PRO A 21 10.548 1.042 -1.841 1.00 0.00 O ATOM 332 CB PRO A 21 9.857 4.198 -0.242 1.00 0.00 C ATOM 333 CG PRO A 21 11.316 4.484 0.102 1.00 0.00 C ATOM 334 CD PRO A 21 11.769 3.258 0.878 1.00 0.00 C ATOM 0 HA PRO A 21 8.732 2.368 0.050 1.00 0.00 H new ATOM 0 HB2 PRO A 21 9.590 4.631 -1.206 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.187 4.633 0.500 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.915 4.629 -0.797 1.00 0.00 H new ATOM 0 HG3 PRO A 21 11.413 5.391 0.699 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.766 2.950 0.563 1.00 0.00 H new ATOM 0 HD3 PRO A 21 11.825 3.476 1.944 1.00 0.00 H new ATOM 342 N SER A 22 9.145 2.553 -2.693 1.00 0.00 N ATOM 343 CA SER A 22 9.113 2.105 -4.101 1.00 0.00 C ATOM 344 C SER A 22 7.954 1.122 -4.272 1.00 0.00 C ATOM 345 O SER A 22 7.069 1.340 -5.103 1.00 0.00 O ATOM 346 CB SER A 22 10.461 1.523 -4.597 1.00 0.00 C ATOM 347 OG SER A 22 10.540 1.437 -6.009 1.00 0.00 O ATOM 0 H SER A 22 8.540 3.361 -2.547 1.00 0.00 H new ATOM 0 HA SER A 22 8.950 2.976 -4.735 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.277 2.146 -4.230 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.601 0.530 -4.169 1.00 0.00 H new ATOM 0 HG SER A 22 11.410 1.066 -6.266 1.00 0.00 H new ATOM 353 N SER A 23 7.899 0.086 -3.435 1.00 0.00 N ATOM 354 CA SER A 23 6.771 -0.839 -3.344 1.00 0.00 C ATOM 355 C SER A 23 5.498 -0.167 -2.863 1.00 0.00 C ATOM 356 O SER A 23 4.421 -0.733 -3.041 1.00 0.00 O ATOM 357 CB SER A 23 7.119 -1.919 -2.325 1.00 0.00 C ATOM 358 OG SER A 23 8.409 -2.441 -2.577 1.00 0.00 O ATOM 0 H SER A 23 8.655 -0.138 -2.787 1.00 0.00 H new ATOM 0 HA SER A 23 6.596 -1.237 -4.344 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.079 -1.504 -1.318 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.381 -2.720 -2.369 1.00 0.00 H new ATOM 0 HG SER A 23 8.618 -3.131 -1.914 1.00 0.00 H new ATOM 364 N ASP A 24 5.613 0.993 -2.221 1.00 0.00 N ATOM 365 CA ASP A 24 4.482 1.729 -1.699 1.00 0.00 C ATOM 366 C ASP A 24 4.196 2.870 -2.664 1.00 0.00 C ATOM 367 O ASP A 24 4.572 4.020 -2.437 1.00 0.00 O ATOM 368 CB ASP A 24 4.761 2.186 -0.277 1.00 0.00 C ATOM 369 CG ASP A 24 3.513 2.674 0.452 1.00 0.00 C ATOM 370 OD1 ASP A 24 2.378 2.605 -0.078 1.00 0.00 O ATOM 371 OD2 ASP A 24 3.696 3.000 1.648 1.00 0.00 O ATOM 0 H ASP A 24 6.510 1.448 -2.050 1.00 0.00 H new ATOM 0 HA ASP A 24 3.590 1.107 -1.631 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.202 1.361 0.283 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.499 2.988 -0.298 1.00 0.00 H new ATOM 376 N PHE A 25 3.660 2.486 -3.818 1.00 0.00 N ATOM 377 CA PHE A 25 3.428 3.291 -5.024 1.00 0.00 C ATOM 378 C PHE A 25 2.288 4.291 -4.723 1.00 0.00 C ATOM 379 O PHE A 25 1.190 4.158 -5.268 1.00 0.00 O ATOM 380 CB PHE A 25 3.001 2.341 -6.178 1.00 0.00 C ATOM 381 CG PHE A 25 2.487 0.987 -5.718 1.00 0.00 C ATOM 382 CD1 PHE A 25 1.329 0.941 -4.925 1.00 0.00 C ATOM 383 CD2 PHE A 25 3.165 -0.211 -5.999 1.00 0.00 C ATOM 384 CE1 PHE A 25 0.830 -0.271 -4.437 1.00 0.00 C ATOM 385 CE2 PHE A 25 2.678 -1.423 -5.501 1.00 0.00 C ATOM 386 CZ PHE A 25 1.488 -1.463 -4.751 1.00 0.00 C ATOM 0 H PHE A 25 3.349 1.524 -3.950 1.00 0.00 H new ATOM 0 HA PHE A 25 4.329 3.832 -5.313 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.225 2.830 -6.767 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.853 2.187 -6.840 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.813 1.860 -4.687 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.062 -0.196 -6.600 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.058 -0.285 -3.822 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.220 -2.337 -5.694 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.086 -2.409 -4.420 1.00 0.00 H new ATOM 396 N GLY A 26 2.481 5.229 -3.796 1.00 0.00 N ATOM 397 CA GLY A 26 1.512 6.220 -3.329 1.00 0.00 C ATOM 398 C GLY A 26 0.049 5.757 -3.253 1.00 0.00 C ATOM 399 O GLY A 26 -0.837 6.540 -3.581 1.00 0.00 O ATOM 0 H GLY A 26 3.378 5.323 -3.320 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.817 6.556 -2.338 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.563 7.086 -3.989 1.00 0.00 H new ATOM 403 N LYS A 27 -0.205 4.537 -2.761 1.00 0.00 N ATOM 404 CA LYS A 27 -1.490 3.821 -2.728 1.00 0.00 C ATOM 405 C LYS A 27 -2.078 3.492 -4.106 1.00 0.00 C ATOM 406 O LYS A 27 -1.847 4.166 -5.109 1.00 0.00 O ATOM 407 CB LYS A 27 -2.516 4.492 -1.774 1.00 0.00 C ATOM 408 CG LYS A 27 -3.553 5.459 -2.377 1.00 0.00 C ATOM 409 CD LYS A 27 -4.914 4.770 -2.510 1.00 0.00 C ATOM 410 CE LYS A 27 -5.864 5.619 -3.354 1.00 0.00 C ATOM 411 NZ LYS A 27 -7.011 4.828 -3.851 1.00 0.00 N ATOM 0 H LYS A 27 0.540 3.980 -2.343 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.254 2.845 -2.303 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.060 3.699 -1.261 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.956 5.037 -1.014 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.646 6.342 -1.745 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.215 5.801 -3.355 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.788 3.789 -2.969 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.344 4.607 -1.522 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.230 6.456 -2.759 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.321 6.042 -4.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.684 5.458 -4.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.672 4.107 -4.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.484 4.362 -3.051 1.00 0.00 H new ATOM 425 N MET A 28 -2.866 2.421 -4.127 1.00 0.00 N ATOM 426 CA MET A 28 -3.419 1.762 -5.290 1.00 0.00 C ATOM 427 C MET A 28 -4.930 1.606 -5.081 1.00 0.00 C ATOM 428 O MET A 28 -5.607 2.596 -4.829 1.00 0.00 O ATOM 429 CB MET A 28 -2.616 0.465 -5.465 1.00 0.00 C ATOM 430 CG MET A 28 -1.448 0.696 -6.417 1.00 0.00 C ATOM 431 SD MET A 28 -1.795 0.808 -8.190 1.00 0.00 S ATOM 432 CE MET A 28 -0.071 0.961 -8.735 1.00 0.00 C ATOM 0 H MET A 28 -3.152 1.962 -3.262 1.00 0.00 H new ATOM 0 HA MET A 28 -3.328 2.317 -6.224 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.245 0.124 -4.498 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.262 -0.322 -5.854 1.00 0.00 H new ATOM 0 HG2 MET A 28 -0.952 1.619 -6.116 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.733 -0.113 -6.269 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.056 0.449 -9.689 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.181 2.015 -8.852 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.587 0.511 -7.992 1.00 0.00 H new ATOM 442 N ASP A 29 -5.478 0.393 -5.109 1.00 0.00 N ATOM 443 CA ASP A 29 -6.925 0.145 -5.095 1.00 0.00 C ATOM 444 C ASP A 29 -7.575 0.318 -3.717 1.00 0.00 C ATOM 445 O ASP A 29 -8.720 -0.078 -3.513 1.00 0.00 O ATOM 446 CB ASP A 29 -7.167 -1.291 -5.557 1.00 0.00 C ATOM 447 CG ASP A 29 -8.567 -1.508 -6.135 1.00 0.00 C ATOM 448 OD1 ASP A 29 -9.100 -0.630 -6.854 1.00 0.00 O ATOM 449 OD2 ASP A 29 -9.051 -2.662 -6.039 1.00 0.00 O ATOM 0 H ASP A 29 -4.923 -0.462 -5.143 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.378 0.885 -5.755 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.425 -1.554 -6.311 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.019 -1.967 -4.715 1.00 0.00 H new ATOM 454 N CYS A 30 -6.806 0.779 -2.734 1.00 0.00 N ATOM 455 CA CYS A 30 -7.181 0.819 -1.326 1.00 0.00 C ATOM 456 C CYS A 30 -7.708 2.196 -0.923 1.00 0.00 C ATOM 457 O CYS A 30 -7.590 3.149 -1.694 1.00 0.00 O ATOM 458 CB CYS A 30 -5.941 0.466 -0.514 1.00 0.00 C ATOM 459 SG CYS A 30 -5.258 -1.157 -0.940 1.00 0.00 S ATOM 0 H CYS A 30 -5.870 1.148 -2.904 1.00 0.00 H new ATOM 0 HA CYS A 30 -7.986 0.108 -1.138 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.179 1.229 -0.674 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.191 0.482 0.547 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.985 -1.043 -1.179 1.00 0.00 H new ATOM 464 N ARG A 31 -8.208 2.324 0.318 1.00 0.00 N ATOM 465 CA ARG A 31 -8.725 3.582 0.851 1.00 0.00 C ATOM 466 C ARG A 31 -7.759 4.728 0.597 1.00 0.00 C ATOM 467 O ARG A 31 -6.552 4.572 0.767 1.00 0.00 O ATOM 468 CB ARG A 31 -8.963 3.547 2.368 1.00 0.00 C ATOM 469 CG ARG A 31 -9.281 2.202 3.018 1.00 0.00 C ATOM 470 CD ARG A 31 -9.747 2.457 4.450 1.00 0.00 C ATOM 471 NE ARG A 31 -10.086 1.218 5.164 1.00 0.00 N ATOM 472 CZ ARG A 31 -11.124 1.046 5.991 1.00 0.00 C ATOM 473 NH1 ARG A 31 -12.014 2.020 6.183 1.00 0.00 N ATOM 474 NH2 ARG A 31 -11.268 -0.100 6.637 1.00 0.00 N ATOM 0 H ARG A 31 -8.262 1.548 0.978 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.673 3.730 0.333 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.074 3.950 2.854 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.785 4.227 2.592 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.055 1.682 2.454 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.399 1.561 3.014 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.963 2.983 4.995 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.618 3.112 4.433 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.474 0.416 5.016 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.909 2.910 5.697 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.800 1.875 6.816 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.589 -0.849 6.504 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.058 -0.234 7.268 1.00 0.00 H new ATOM 488 N TRP A 32 -8.313 5.907 0.353 1.00 0.00 N ATOM 489 CA TRP A 32 -7.546 7.135 0.185 1.00 0.00 C ATOM 490 C TRP A 32 -6.710 7.431 1.436 1.00 0.00 C ATOM 491 O TRP A 32 -5.560 7.852 1.315 1.00 0.00 O ATOM 492 CB TRP A 32 -8.501 8.264 -0.247 1.00 0.00 C ATOM 493 CG TRP A 32 -8.079 9.690 -0.073 1.00 0.00 C ATOM 494 CD1 TRP A 32 -6.826 10.170 -0.209 1.00 0.00 C ATOM 495 CD2 TRP A 32 -8.908 10.843 0.265 1.00 0.00 C ATOM 496 NE1 TRP A 32 -6.799 11.513 0.104 1.00 0.00 N ATOM 497 CE2 TRP A 32 -8.061 11.982 0.403 1.00 0.00 C ATOM 498 CE3 TRP A 32 -10.291 11.042 0.471 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -8.560 13.241 0.767 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -10.799 12.303 0.840 1.00 0.00 C ATOM 501 CH2 TRP A 32 -9.936 13.402 0.992 1.00 0.00 C ATOM 0 H TRP A 32 -9.320 6.040 0.265 1.00 0.00 H new ATOM 0 HA TRP A 32 -6.810 7.033 -0.612 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -8.726 8.116 -1.303 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -9.434 8.130 0.300 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -5.970 9.588 -0.518 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -5.955 12.085 0.113 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -10.971 10.213 0.343 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -7.890 14.081 0.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -11.859 12.426 1.007 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -10.330 14.365 1.280 1.00 0.00 H new ATOM 512 N ARG A 33 -7.221 7.159 2.642 1.00 0.00 N ATOM 513 CA ARG A 33 -6.462 7.385 3.876 1.00 0.00 C ATOM 514 C ARG A 33 -5.505 6.237 4.240 1.00 0.00 C ATOM 515 O ARG A 33 -4.842 6.281 5.278 1.00 0.00 O ATOM 516 CB ARG A 33 -7.449 7.691 5.016 1.00 0.00 C ATOM 517 CG ARG A 33 -6.735 8.480 6.132 1.00 0.00 C ATOM 518 CD ARG A 33 -7.613 9.228 7.139 1.00 0.00 C ATOM 519 NE ARG A 33 -6.767 9.824 8.188 1.00 0.00 N ATOM 520 CZ ARG A 33 -7.173 10.454 9.298 1.00 0.00 C ATOM 521 NH1 ARG A 33 -8.459 10.706 9.513 1.00 0.00 N ATOM 522 NH2 ARG A 33 -6.289 10.829 10.219 1.00 0.00 N ATOM 0 H ARG A 33 -8.157 6.782 2.789 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.807 8.240 3.710 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.292 8.267 4.634 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.854 6.762 5.417 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.105 7.784 6.686 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.071 9.205 5.660 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.183 10.007 6.632 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.335 8.544 7.585 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.759 9.748 8.054 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.157 10.419 8.827 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.749 11.187 10.364 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.297 10.637 10.082 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.604 11.309 11.063 1.00 0.00 H new ATOM 536 N TRP A 34 -5.466 5.166 3.457 1.00 0.00 N ATOM 537 CA TRP A 34 -4.572 4.030 3.645 1.00 0.00 C ATOM 538 C TRP A 34 -3.619 4.042 2.447 1.00 0.00 C ATOM 539 O TRP A 34 -3.649 4.941 1.600 1.00 0.00 O ATOM 540 CB TRP A 34 -5.391 2.755 3.873 1.00 0.00 C ATOM 541 CG TRP A 34 -5.991 2.653 5.244 1.00 0.00 C ATOM 542 CD1 TRP A 34 -6.713 3.575 5.925 1.00 0.00 C ATOM 543 CD2 TRP A 34 -5.881 1.519 6.136 1.00 0.00 C ATOM 544 NE1 TRP A 34 -7.047 3.073 7.170 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.561 1.797 7.353 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.240 0.280 6.010 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.601 0.870 8.407 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -5.276 -0.659 7.053 1.00 0.00 C ATOM 549 CH2 TRP A 34 -5.954 -0.368 8.252 1.00 0.00 C ATOM 0 H TRP A 34 -6.076 5.061 2.647 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.955 4.083 4.542 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.191 2.712 3.133 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.751 1.889 3.702 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -6.986 4.552 5.553 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.587 3.585 7.867 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.711 0.044 5.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -7.122 1.105 9.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.780 -1.611 6.935 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -5.977 -1.094 9.051 1.00 0.00 H new ATOM 560 N LYS A 35 -2.679 3.115 2.422 1.00 0.00 N ATOM 561 CA LYS A 35 -1.625 3.023 1.420 1.00 0.00 C ATOM 562 C LYS A 35 -1.259 1.558 1.301 1.00 0.00 C ATOM 563 O LYS A 35 -2.054 0.700 1.688 1.00 0.00 O ATOM 564 CB LYS A 35 -0.445 3.958 1.746 1.00 0.00 C ATOM 565 CG LYS A 35 -0.085 3.864 3.225 1.00 0.00 C ATOM 566 CD LYS A 35 1.388 4.130 3.553 1.00 0.00 C ATOM 567 CE LYS A 35 1.849 2.989 4.464 1.00 0.00 C ATOM 568 NZ LYS A 35 2.278 1.837 3.647 1.00 0.00 N ATOM 0 H LYS A 35 -2.624 2.377 3.124 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.963 3.376 0.445 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.419 3.690 1.137 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.706 4.986 1.493 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.699 4.575 3.778 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.347 2.869 3.584 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.987 4.165 2.643 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.506 5.093 4.049 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.672 3.325 5.095 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.038 2.693 5.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.118 1.400 4.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.509 1.138 3.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.510 2.160 2.686 1.00 0.00 H new ATOM 582 N CYS A 36 -0.131 1.230 0.683 1.00 0.00 N ATOM 583 CA CYS A 36 0.056 -0.113 0.183 1.00 0.00 C ATOM 584 C CYS A 36 1.501 -0.517 0.511 1.00 0.00 C ATOM 585 O CYS A 36 2.112 0.067 1.410 1.00 0.00 O ATOM 586 CB CYS A 36 -0.348 -0.053 -1.302 1.00 0.00 C ATOM 587 SG CYS A 36 -2.138 0.131 -1.464 1.00 0.00 S ATOM 0 H CYS A 36 0.650 1.866 0.521 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.554 -0.896 0.633 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.155 0.783 -1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.022 -0.960 -1.811 1.00 0.00 H new ATOM 0 HG CYS A 36 -2.608 -0.829 -2.205 1.00 0.00 H new ATOM 592 N CYS A 37 1.996 -1.582 -0.117 1.00 0.00 N ATOM 593 CA CYS A 37 3.369 -2.092 -0.185 1.00 0.00 C ATOM 594 C CYS A 37 3.265 -3.509 -0.726 1.00 0.00 C ATOM 595 O CYS A 37 2.285 -4.172 -0.391 1.00 0.00 O ATOM 596 CB CYS A 37 4.024 -2.199 1.188 1.00 0.00 C ATOM 597 SG CYS A 37 5.677 -2.950 1.224 1.00 0.00 S ATOM 0 H CYS A 37 1.370 -2.181 -0.656 1.00 0.00 H new ATOM 0 HA CYS A 37 3.965 -1.414 -0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.092 -1.199 1.615 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.369 -2.779 1.837 1.00 0.00 H new ATOM 0 HG CYS A 37 5.582 -4.221 0.968 1.00 0.00 H new ATOM 602 N LYS A 38 4.274 -3.997 -1.452 1.00 0.00 N ATOM 603 CA LYS A 38 4.398 -5.413 -1.810 1.00 0.00 C ATOM 604 C LYS A 38 4.288 -6.283 -0.557 1.00 0.00 C ATOM 605 O LYS A 38 4.553 -5.793 0.547 1.00 0.00 O ATOM 606 CB LYS A 38 5.732 -5.643 -2.552 1.00 0.00 C ATOM 607 CG LYS A 38 5.671 -5.168 -4.009 1.00 0.00 C ATOM 608 CD LYS A 38 6.916 -5.552 -4.813 1.00 0.00 C ATOM 609 CE LYS A 38 6.795 -4.949 -6.222 1.00 0.00 C ATOM 610 NZ LYS A 38 7.647 -5.646 -7.204 1.00 0.00 N ATOM 0 H LYS A 38 5.033 -3.417 -1.810 1.00 0.00 H new ATOM 0 HA LYS A 38 3.586 -5.698 -2.479 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.531 -5.115 -2.032 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.982 -6.704 -2.527 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.789 -5.594 -4.488 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.552 -4.085 -4.028 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.814 -5.182 -4.319 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.009 -6.636 -4.872 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.756 -4.997 -6.547 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.070 -3.895 -6.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.532 -5.205 -8.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.642 -5.579 -6.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.368 -6.647 -7.257 1.00 0.00 H new ATOM 624 N LYS A 39 3.870 -7.546 -0.689 1.00 0.00 N ATOM 625 CA LYS A 39 3.605 -8.406 0.470 1.00 0.00 C ATOM 626 C LYS A 39 4.955 -8.954 0.933 1.00 0.00 C ATOM 627 O LYS A 39 5.268 -10.122 0.708 1.00 0.00 O ATOM 628 CB LYS A 39 2.598 -9.512 0.108 1.00 0.00 C ATOM 629 CG LYS A 39 1.843 -10.072 1.334 1.00 0.00 C ATOM 630 CD LYS A 39 2.630 -11.075 2.200 1.00 0.00 C ATOM 631 CE LYS A 39 1.798 -11.541 3.403 1.00 0.00 C ATOM 632 NZ LYS A 39 1.911 -10.624 4.555 1.00 0.00 N ATOM 0 H LYS A 39 3.707 -7.997 -1.589 1.00 0.00 H new ATOM 0 HA LYS A 39 3.142 -7.851 1.286 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.876 -9.117 -0.606 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.125 -10.326 -0.389 1.00 0.00 H new ATOM 0 HG2 LYS A 39 1.539 -9.236 1.964 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.931 -10.557 0.986 1.00 0.00 H new ATOM 0 HD2 LYS A 39 2.915 -11.936 1.596 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.553 -10.612 2.550 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.752 -11.622 3.108 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.123 -12.537 3.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.332 -10.981 5.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.905 -10.565 4.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.576 -9.679 4.280 1.00 0.00 H new ATOM 646 N GLY A 40 5.788 -8.087 1.485 1.00 0.00 N ATOM 647 CA GLY A 40 7.214 -8.257 1.394 1.00 0.00 C ATOM 648 C GLY A 40 7.880 -6.904 1.572 1.00 0.00 C ATOM 649 O GLY A 40 8.218 -6.233 0.592 1.00 0.00 O ATOM 0 H GLY A 40 5.492 -7.258 2.001 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.561 -8.952 2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.482 -8.686 0.428 1.00 0.00 H new ATOM 653 N SER A 41 8.037 -6.486 2.826 1.00 0.00 N ATOM 654 CA SER A 41 8.966 -5.443 3.250 1.00 0.00 C ATOM 655 C SER A 41 10.044 -6.057 4.157 1.00 0.00 C ATOM 656 O SER A 41 10.425 -5.505 5.188 1.00 0.00 O ATOM 657 CB SER A 41 8.223 -4.193 3.766 1.00 0.00 C ATOM 658 OG SER A 41 7.622 -4.359 5.035 1.00 0.00 O ATOM 0 H SER A 41 7.502 -6.878 3.601 1.00 0.00 H new ATOM 0 HA SER A 41 9.521 -5.038 2.404 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.925 -3.361 3.815 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.453 -3.918 3.045 1.00 0.00 H new ATOM 0 HG SER A 41 7.173 -3.528 5.296 1.00 0.00 H new ATOM 664 N GLY A 42 10.521 -7.246 3.780 1.00 0.00 N ATOM 665 CA GLY A 42 11.658 -7.921 4.383 1.00 0.00 C ATOM 666 C GLY A 42 12.827 -7.821 3.437 1.00 0.00 C ATOM 667 O GLY A 42 13.973 -7.730 3.918 1.00 0.00 O ATOM 0 H GLY A 42 10.105 -7.780 3.017 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.906 -7.464 5.341 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.418 -8.966 4.580 1.00 0.00 H new TER 671 GLY A 42