USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 341 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 87 ASN : amide:sc= 1.85 K(o=2.1,f=-3.2!) USER MOD Set 1.2: A 89 HIS : no HE2:sc= 0.269 K(o=2.1,f=-3!) USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 GLN : amide:sc= 1.07 K(o=1.1,f=0) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 155:sc= 1.21 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.296 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ -143:sc= 1.24 (180deg=1.02) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ -171:sc= 1.2 (180deg=1.16) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 118 SER OG : rot 68:sc= 1.19 USER MOD Single : A 121 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 82 3.909 8.182 1.595 1.00 1.00 N ATOM 58 CA VAL A 82 4.786 8.866 2.567 1.00 1.00 C ATOM 59 C VAL A 82 4.590 8.275 3.964 1.00 1.00 C ATOM 60 O VAL A 82 3.457 8.028 4.373 1.00 1.00 O ATOM 61 CB VAL A 82 4.452 10.376 2.602 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.191 11.158 3.701 1.00 1.00 C ATOM 63 CG2 VAL A 82 4.801 11.026 1.258 1.00 1.00 C ATOM 0 HA VAL A 82 5.822 8.726 2.260 1.00 1.00 H new ATOM 0 HB VAL A 82 3.384 10.427 2.815 1.00 1.00 H new ATOM 0 HG11 VAL A 82 4.902 12.208 3.658 1.00 1.00 H new ATOM 0 HG12 VAL A 82 4.929 10.749 4.677 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.267 11.072 3.548 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.562 12.089 1.295 1.00 1.00 H new ATOM 0 HG22 VAL A 82 5.865 10.901 1.059 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.225 10.551 0.464 1.00 1.00 H new ATOM 73 N LYS A 83 5.681 8.137 4.721 1.00 1.00 N ATOM 74 CA LYS A 83 5.683 7.811 6.152 1.00 1.00 C ATOM 75 C LYS A 83 6.145 9.038 6.938 1.00 1.00 C ATOM 76 O LYS A 83 7.243 9.552 6.729 1.00 1.00 O ATOM 77 CB LYS A 83 6.599 6.608 6.459 1.00 1.00 C ATOM 78 CG LYS A 83 5.944 5.265 6.119 1.00 1.00 C ATOM 79 CD LYS A 83 6.883 4.097 6.457 1.00 1.00 C ATOM 80 CE LYS A 83 6.122 2.764 6.436 1.00 1.00 C ATOM 81 NZ LYS A 83 7.032 1.599 6.656 1.00 1.00 N ATOM 0 H LYS A 83 6.621 8.253 4.343 1.00 1.00 H new ATOM 0 HA LYS A 83 4.671 7.534 6.448 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.526 6.709 5.895 1.00 1.00 H new ATOM 0 HB3 LYS A 83 6.866 6.620 7.516 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.012 5.160 6.674 1.00 1.00 H new ATOM 0 HG3 LYS A 83 5.690 5.238 5.059 1.00 1.00 H new ATOM 0 HD2 LYS A 83 7.703 4.064 5.740 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.326 4.253 7.441 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.352 2.774 7.207 1.00 1.00 H new ATOM 0 HE3 LYS A 83 5.613 2.651 5.479 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 6.480 0.718 6.635 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 7.752 1.574 5.906 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 7.499 1.693 7.581 1.00 1.00 H new ATOM 95 N GLN A 84 5.282 9.514 7.825 1.00 1.00 N ATOM 96 CA GLN A 84 5.598 10.518 8.834 1.00 1.00 C ATOM 97 C GLN A 84 6.163 9.786 10.059 1.00 1.00 C ATOM 98 O GLN A 84 5.788 8.647 10.333 1.00 1.00 O ATOM 99 CB GLN A 84 4.316 11.303 9.159 1.00 1.00 C ATOM 100 CG GLN A 84 4.525 12.486 10.115 1.00 1.00 C ATOM 101 CD GLN A 84 3.218 13.239 10.368 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.482 12.951 11.303 1.00 1.00 O ATOM 103 NE2 GLN A 84 2.869 14.225 9.567 1.00 1.00 N ATOM 0 H GLN A 84 4.311 9.203 7.864 1.00 1.00 H new ATOM 0 HA GLN A 84 6.343 11.234 8.487 1.00 1.00 H new ATOM 0 HB2 GLN A 84 3.886 11.674 8.229 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.588 10.621 9.597 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.927 12.124 11.061 1.00 1.00 H new ATOM 0 HG3 GLN A 84 5.264 13.168 9.695 1.00 1.00 H new ATOM 0 HE21 GLN A 84 3.468 14.481 8.782 1.00 1.00 H new ATOM 0 HE22 GLN A 84 2.000 14.733 9.732 1.00 1.00 H new ATOM 112 N TYR A 85 7.052 10.441 10.797 1.00 1.00 N ATOM 113 CA TYR A 85 7.625 9.955 12.054 1.00 1.00 C ATOM 114 C TYR A 85 7.650 11.109 13.062 1.00 1.00 C ATOM 115 O TYR A 85 7.824 12.265 12.671 1.00 1.00 O ATOM 116 CB TYR A 85 9.059 9.446 11.835 1.00 1.00 C ATOM 117 CG TYR A 85 9.231 8.225 10.950 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.229 8.342 9.546 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.491 6.975 11.541 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.472 7.214 8.738 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.754 5.848 10.739 1.00 1.00 C ATOM 122 CZ TYR A 85 9.735 5.961 9.334 1.00 1.00 C ATOM 123 OH TYR A 85 9.987 4.863 8.566 1.00 1.00 O ATOM 0 H TYR A 85 7.409 11.358 10.530 1.00 1.00 H new ATOM 0 HA TYR A 85 7.016 9.132 12.428 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.645 10.259 11.407 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.491 9.221 12.810 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.040 9.301 9.087 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.489 6.879 12.617 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.457 7.307 7.662 1.00 1.00 H new ATOM 0 HE2 TYR A 85 9.971 4.896 11.201 1.00 1.00 H new ATOM 0 HH TYR A 85 10.147 4.089 9.145 1.00 1.00 H new ATOM 133 N LYS A 86 7.540 10.792 14.356 1.00 1.00 N ATOM 134 CA LYS A 86 7.617 11.748 15.474 1.00 1.00 C ATOM 135 C LYS A 86 8.565 11.211 16.547 1.00 1.00 C ATOM 136 O LYS A 86 8.581 10.008 16.789 1.00 1.00 O ATOM 137 CB LYS A 86 6.197 11.991 16.027 1.00 1.00 C ATOM 138 CG LYS A 86 6.134 13.010 17.179 1.00 1.00 C ATOM 139 CD LYS A 86 4.682 13.312 17.574 1.00 1.00 C ATOM 140 CE LYS A 86 4.642 14.334 18.721 1.00 1.00 C ATOM 141 NZ LYS A 86 3.245 14.655 19.125 1.00 1.00 N ATOM 0 H LYS A 86 7.390 9.833 14.668 1.00 1.00 H new ATOM 0 HA LYS A 86 8.017 12.703 15.133 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.557 12.337 15.215 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.787 11.042 16.373 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.675 12.621 18.042 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.632 13.932 16.880 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.137 13.700 16.713 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.183 12.393 17.880 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.187 13.940 19.579 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.150 15.247 18.412 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.258 15.347 19.901 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 2.732 15.054 18.313 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 2.768 13.788 19.443 1.00 1.00 H new ATOM 155 N ASN A 87 9.314 12.096 17.206 1.00 1.00 N ATOM 156 CA ASN A 87 10.323 11.740 18.211 1.00 1.00 C ATOM 157 C ASN A 87 10.014 12.380 19.582 1.00 1.00 C ATOM 158 O ASN A 87 10.461 13.499 19.849 1.00 1.00 O ATOM 159 CB ASN A 87 11.720 12.099 17.679 1.00 1.00 C ATOM 160 CG ASN A 87 12.846 11.593 18.566 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.651 11.064 19.655 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.069 11.707 18.112 1.00 1.00 N ATOM 0 H ASN A 87 9.236 13.102 17.055 1.00 1.00 H new ATOM 0 HA ASN A 87 10.297 10.664 18.384 1.00 1.00 H new ATOM 0 HB2 ASN A 87 11.839 11.683 16.679 1.00 1.00 H new ATOM 0 HB3 ASN A 87 11.799 13.182 17.585 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.852 11.357 18.663 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.238 12.146 17.207 1.00 1.00 H new ATOM 169 N PRO A 88 9.272 11.689 20.475 1.00 1.00 N ATOM 170 CA PRO A 88 8.945 12.148 21.833 1.00 1.00 C ATOM 171 C PRO A 88 10.105 12.711 22.680 1.00 1.00 C ATOM 172 O PRO A 88 9.869 13.530 23.568 1.00 1.00 O ATOM 173 CB PRO A 88 8.315 10.930 22.519 1.00 1.00 C ATOM 174 CG PRO A 88 7.645 10.184 21.369 1.00 1.00 C ATOM 175 CD PRO A 88 8.586 10.430 20.197 1.00 1.00 C ATOM 0 HA PRO A 88 8.288 13.013 21.748 1.00 1.00 H new ATOM 0 HB2 PRO A 88 9.066 10.314 23.014 1.00 1.00 H new ATOM 0 HB3 PRO A 88 7.593 11.226 23.280 1.00 1.00 H new ATOM 0 HG2 PRO A 88 7.541 9.121 21.585 1.00 1.00 H new ATOM 0 HG3 PRO A 88 6.645 10.568 21.169 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.300 9.613 20.095 1.00 1.00 H new ATOM 0 HD3 PRO A 88 8.032 10.488 19.260 1.00 1.00 H new ATOM 183 N HIS A 89 11.357 12.304 22.409 1.00 1.00 N ATOM 184 CA HIS A 89 12.558 12.774 23.134 1.00 1.00 C ATOM 185 C HIS A 89 12.869 14.265 22.916 1.00 1.00 C ATOM 186 O HIS A 89 13.462 14.899 23.791 1.00 1.00 O ATOM 187 CB HIS A 89 13.769 11.906 22.748 1.00 1.00 C ATOM 188 CG HIS A 89 13.511 10.436 22.962 1.00 1.00 C ATOM 189 ND1 HIS A 89 13.145 9.525 21.987 1.00 1.00 N ATOM 190 CD2 HIS A 89 13.515 9.789 24.167 1.00 1.00 C ATOM 191 CE1 HIS A 89 12.931 8.337 22.592 1.00 1.00 C ATOM 192 NE2 HIS A 89 13.154 8.477 23.917 1.00 1.00 N ATOM 0 H HIS A 89 11.570 11.631 21.672 1.00 1.00 H new ATOM 0 HA HIS A 89 12.344 12.669 24.198 1.00 1.00 H new ATOM 0 HB2 HIS A 89 14.019 12.080 21.701 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.634 12.210 23.337 1.00 1.00 H new ATOM 0 HD1 HIS A 89 13.053 9.717 20.989 1.00 1.00 H new ATOM 0 HD2 HIS A 89 13.754 10.219 25.128 1.00 1.00 H new ATOM 0 HE1 HIS A 89 12.631 7.425 22.098 1.00 1.00 H new ATOM 201 N THR A 90 12.451 14.830 21.777 1.00 1.00 N ATOM 202 CA THR A 90 12.715 16.229 21.375 1.00 1.00 C ATOM 203 C THR A 90 11.459 16.991 20.927 1.00 1.00 C ATOM 204 O THR A 90 11.466 18.223 20.898 1.00 1.00 O ATOM 205 CB THR A 90 13.734 16.272 20.223 1.00 1.00 C ATOM 206 OG1 THR A 90 13.185 15.672 19.077 1.00 1.00 O ATOM 207 CG2 THR A 90 15.020 15.513 20.545 1.00 1.00 C ATOM 0 H THR A 90 11.904 14.317 21.086 1.00 1.00 H new ATOM 0 HA THR A 90 13.103 16.719 22.268 1.00 1.00 H new ATOM 0 HB THR A 90 13.968 17.325 20.064 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.626 16.028 18.278 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.702 15.577 19.697 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.491 15.952 21.424 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.785 14.467 20.744 1.00 1.00 H new ATOM 215 N GLY A 91 10.379 16.275 20.584 1.00 1.00 N ATOM 216 CA GLY A 91 9.150 16.833 20.006 1.00 1.00 C ATOM 217 C GLY A 91 9.172 16.932 18.472 1.00 1.00 C ATOM 218 O GLY A 91 8.194 17.386 17.876 1.00 1.00 O ATOM 0 H GLY A 91 10.336 15.263 20.705 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.305 16.215 20.308 1.00 1.00 H new ATOM 0 HA3 GLY A 91 8.983 17.827 20.422 1.00 1.00 H new ATOM 222 N GLU A 92 10.274 16.533 17.824 1.00 1.00 N ATOM 223 CA GLU A 92 10.434 16.573 16.365 1.00 1.00 C ATOM 224 C GLU A 92 9.451 15.706 15.575 1.00 1.00 C ATOM 225 O GLU A 92 9.017 14.648 16.027 1.00 1.00 O ATOM 226 CB GLU A 92 11.849 16.114 15.992 1.00 1.00 C ATOM 227 CG GLU A 92 12.765 17.310 15.792 1.00 1.00 C ATOM 228 CD GLU A 92 14.250 16.919 15.879 1.00 1.00 C ATOM 229 OE1 GLU A 92 14.699 16.498 16.975 1.00 1.00 O ATOM 230 OE2 GLU A 92 14.978 17.058 14.867 1.00 1.00 O ATOM 0 H GLU A 92 11.094 16.167 18.308 1.00 1.00 H new ATOM 0 HA GLU A 92 10.235 17.610 16.093 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.247 15.472 16.777 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.815 15.519 15.080 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.565 17.761 14.820 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.544 18.066 16.546 1.00 1.00 H new ATOM 237 N VAL A 93 9.211 16.125 14.330 1.00 1.00 N ATOM 238 CA VAL A 93 8.453 15.417 13.296 1.00 1.00 C ATOM 239 C VAL A 93 9.196 15.518 11.959 1.00 1.00 C ATOM 240 O VAL A 93 9.728 16.580 11.620 1.00 1.00 O ATOM 241 CB VAL A 93 7.059 16.052 13.145 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.164 15.293 12.153 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.335 16.143 14.490 1.00 1.00 C ATOM 0 H VAL A 93 9.562 17.023 13.997 1.00 1.00 H new ATOM 0 HA VAL A 93 8.348 14.371 13.583 1.00 1.00 H new ATOM 0 HB VAL A 93 7.236 17.054 12.753 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.194 15.786 12.087 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.635 15.286 11.170 1.00 1.00 H new ATOM 0 HG13 VAL A 93 6.027 14.268 12.497 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.354 16.596 14.345 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.215 15.143 14.907 1.00 1.00 H new ATOM 0 HG23 VAL A 93 6.920 16.755 15.177 1.00 1.00 H new ATOM 253 N ILE A 94 9.196 14.430 11.186 1.00 1.00 N ATOM 254 CA ILE A 94 9.752 14.334 9.828 1.00 1.00 C ATOM 255 C ILE A 94 8.842 13.488 8.934 1.00 1.00 C ATOM 256 O ILE A 94 8.005 12.723 9.408 1.00 1.00 O ATOM 257 CB ILE A 94 11.193 13.756 9.830 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.247 12.351 10.472 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.166 14.744 10.492 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.618 11.672 10.440 1.00 1.00 C ATOM 0 H ILE A 94 8.790 13.549 11.501 1.00 1.00 H new ATOM 0 HA ILE A 94 9.804 15.346 9.427 1.00 1.00 H new ATOM 0 HB ILE A 94 11.511 13.626 8.796 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.923 12.431 11.510 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.529 11.708 9.962 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.172 14.324 10.485 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.162 15.684 9.940 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.856 14.926 11.521 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.550 10.693 10.914 1.00 1.00 H new ATOM 0 HD12 ILE A 94 12.941 11.553 9.406 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.341 12.286 10.977 1.00 1.00 H new ATOM 272 N GLU A 95 9.056 13.591 7.628 1.00 1.00 N ATOM 273 CA GLU A 95 8.356 12.843 6.574 1.00 1.00 C ATOM 274 C GLU A 95 9.329 12.398 5.473 1.00 1.00 C ATOM 275 O GLU A 95 10.209 13.153 5.054 1.00 1.00 O ATOM 276 CB GLU A 95 7.245 13.719 5.964 1.00 1.00 C ATOM 277 CG GLU A 95 6.022 13.821 6.883 1.00 1.00 C ATOM 278 CD GLU A 95 4.967 14.846 6.423 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.922 15.231 5.228 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.159 15.266 7.288 1.00 1.00 O ATOM 0 H GLU A 95 9.756 14.229 7.249 1.00 1.00 H new ATOM 0 HA GLU A 95 7.916 11.952 7.022 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.637 14.718 5.770 1.00 1.00 H new ATOM 0 HB3 GLU A 95 6.942 13.303 5.003 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.552 12.840 6.953 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.357 14.087 7.886 1.00 1.00 H new ATOM 287 N THR A 96 9.160 11.165 4.993 1.00 1.00 N ATOM 288 CA THR A 96 9.951 10.553 3.908 1.00 1.00 C ATOM 289 C THR A 96 9.122 9.517 3.133 1.00 1.00 C ATOM 290 O THR A 96 8.136 8.989 3.645 1.00 1.00 O ATOM 291 CB THR A 96 11.254 9.943 4.473 1.00 1.00 C ATOM 292 OG1 THR A 96 11.893 9.155 3.488 1.00 1.00 O ATOM 293 CG2 THR A 96 11.062 9.040 5.692 1.00 1.00 C ATOM 0 H THR A 96 8.444 10.537 5.358 1.00 1.00 H new ATOM 0 HA THR A 96 10.228 11.332 3.198 1.00 1.00 H new ATOM 0 HB THR A 96 11.846 10.806 4.777 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.718 8.775 3.857 1.00 1.00 H new ATOM 0 HG21 THR A 96 12.030 8.658 6.018 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.606 9.612 6.500 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.413 8.205 5.428 1.00 1.00 H new ATOM 301 N LYS A 97 9.517 9.199 1.890 1.00 1.00 N ATOM 302 CA LYS A 97 8.924 8.122 1.068 1.00 1.00 C ATOM 303 C LYS A 97 9.594 6.748 1.284 1.00 1.00 C ATOM 304 O LYS A 97 9.157 5.757 0.698 1.00 1.00 O ATOM 305 CB LYS A 97 8.969 8.543 -0.415 1.00 1.00 C ATOM 306 CG LYS A 97 8.019 9.722 -0.696 1.00 1.00 C ATOM 307 CD LYS A 97 8.115 10.253 -2.136 1.00 1.00 C ATOM 308 CE LYS A 97 7.670 9.220 -3.187 1.00 1.00 C ATOM 309 NZ LYS A 97 7.733 9.783 -4.567 1.00 1.00 N ATOM 0 H LYS A 97 10.273 9.691 1.415 1.00 1.00 H new ATOM 0 HA LYS A 97 7.890 7.989 1.386 1.00 1.00 H new ATOM 0 HB2 LYS A 97 9.987 8.823 -0.684 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.695 7.696 -1.043 1.00 1.00 H new ATOM 0 HG2 LYS A 97 6.994 9.408 -0.500 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.242 10.532 -0.002 1.00 1.00 H new ATOM 0 HD2 LYS A 97 7.499 11.147 -2.230 1.00 1.00 H new ATOM 0 HD3 LYS A 97 9.143 10.551 -2.340 1.00 1.00 H new ATOM 0 HE2 LYS A 97 8.306 8.337 -3.124 1.00 1.00 H new ATOM 0 HE3 LYS A 97 6.652 8.895 -2.971 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 7.427 9.062 -5.251 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 7.107 10.611 -4.633 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 8.710 10.070 -4.781 1.00 1.00 H new ATOM 323 N GLY A 98 10.646 6.684 2.111 1.00 1.00 N ATOM 324 CA GLY A 98 11.358 5.445 2.474 1.00 1.00 C ATOM 325 C GLY A 98 12.832 5.391 2.038 1.00 1.00 C ATOM 326 O GLY A 98 13.495 4.376 2.274 1.00 1.00 O ATOM 0 H GLY A 98 11.038 7.512 2.559 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.310 5.320 3.556 1.00 1.00 H new ATOM 0 HA3 GLY A 98 10.833 4.599 2.031 1.00 1.00 H new ATOM 330 N GLY A 99 13.351 6.453 1.406 1.00 1.00 N ATOM 331 CA GLY A 99 14.761 6.571 1.007 1.00 1.00 C ATOM 332 C GLY A 99 15.719 6.834 2.179 1.00 1.00 C ATOM 333 O GLY A 99 15.303 6.957 3.335 1.00 1.00 O ATOM 0 H GLY A 99 12.793 7.269 1.153 1.00 1.00 H new ATOM 0 HA2 GLY A 99 15.064 5.654 0.502 1.00 1.00 H new ATOM 0 HA3 GLY A 99 14.857 7.380 0.283 1.00 1.00 H new ATOM 337 N ASN A 100 17.020 6.933 1.881 1.00 1.00 N ATOM 338 CA ASN A 100 18.076 7.227 2.860 1.00 1.00 C ATOM 339 C ASN A 100 17.977 8.667 3.419 1.00 1.00 C ATOM 340 O ASN A 100 18.658 9.588 2.952 1.00 1.00 O ATOM 341 CB ASN A 100 19.442 6.927 2.208 1.00 1.00 C ATOM 342 CG ASN A 100 20.617 7.139 3.156 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.497 7.085 4.372 1.00 1.00 O ATOM 344 ND2 ASN A 100 21.796 7.390 2.632 1.00 1.00 N ATOM 0 H ASN A 100 17.376 6.809 0.933 1.00 1.00 H new ATOM 0 HA ASN A 100 17.953 6.585 3.732 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.450 5.896 1.854 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.569 7.565 1.334 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.603 7.538 3.239 1.00 1.00 H new ATOM 0 HD22 ASN A 100 21.904 7.437 1.619 1.00 1.00 H new ATOM 351 N HIS A 101 17.130 8.861 4.439 1.00 1.00 N ATOM 352 CA HIS A 101 16.875 10.145 5.111 1.00 1.00 C ATOM 353 C HIS A 101 17.695 10.219 6.405 1.00 1.00 C ATOM 354 O HIS A 101 17.252 9.739 7.445 1.00 1.00 O ATOM 355 CB HIS A 101 15.351 10.299 5.312 1.00 1.00 C ATOM 356 CG HIS A 101 14.936 11.699 5.700 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.767 12.183 6.986 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.687 12.726 4.833 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.466 13.497 6.905 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.397 13.841 5.601 1.00 1.00 N ATOM 0 H HIS A 101 16.581 8.098 4.835 1.00 1.00 H new ATOM 0 HA HIS A 101 17.200 10.992 4.507 1.00 1.00 H new ATOM 0 HB2 HIS A 101 14.840 10.019 4.391 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.021 9.603 6.084 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.712 12.677 3.754 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.307 14.161 7.742 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.169 14.768 5.242 1.00 1.00 H new ATOM 369 N LYS A 102 18.893 10.813 6.351 1.00 1.00 N ATOM 370 CA LYS A 102 19.942 10.817 7.407 1.00 1.00 C ATOM 371 C LYS A 102 19.429 11.078 8.834 1.00 1.00 C ATOM 372 O LYS A 102 19.807 10.368 9.762 1.00 1.00 O ATOM 373 CB LYS A 102 21.038 11.820 6.967 1.00 1.00 C ATOM 374 CG LYS A 102 22.486 11.463 7.339 1.00 1.00 C ATOM 375 CD LYS A 102 22.804 11.416 8.839 1.00 1.00 C ATOM 376 CE LYS A 102 24.331 11.442 9.023 1.00 1.00 C ATOM 377 NZ LYS A 102 24.723 11.359 10.455 1.00 1.00 N ATOM 0 H LYS A 102 19.184 11.337 5.526 1.00 1.00 H new ATOM 0 HA LYS A 102 20.351 9.810 7.489 1.00 1.00 H new ATOM 0 HB2 LYS A 102 20.982 11.933 5.884 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.804 12.792 7.401 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.721 10.490 6.907 1.00 1.00 H new ATOM 0 HG3 LYS A 102 23.150 12.189 6.870 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.348 12.265 9.348 1.00 1.00 H new ATOM 0 HD3 LYS A 102 22.385 10.514 9.285 1.00 1.00 H new ATOM 0 HE2 LYS A 102 24.776 10.610 8.477 1.00 1.00 H new ATOM 0 HE3 LYS A 102 24.732 12.358 8.590 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 25.555 11.960 10.623 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 23.935 11.685 11.050 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 24.954 10.374 10.695 1.00 1.00 H new ATOM 391 N THR A 103 18.497 12.014 9.007 1.00 1.00 N ATOM 392 CA THR A 103 17.851 12.322 10.309 1.00 1.00 C ATOM 393 C THR A 103 17.096 11.128 10.909 1.00 1.00 C ATOM 394 O THR A 103 17.178 10.885 12.108 1.00 1.00 O ATOM 395 CB THR A 103 16.900 13.529 10.154 1.00 1.00 C ATOM 396 OG1 THR A 103 17.599 14.587 9.525 1.00 1.00 O ATOM 397 CG2 THR A 103 16.349 14.062 11.476 1.00 1.00 C ATOM 0 H THR A 103 18.155 12.596 8.242 1.00 1.00 H new ATOM 0 HA THR A 103 18.652 12.565 11.007 1.00 1.00 H new ATOM 0 HB THR A 103 16.054 13.174 9.566 1.00 1.00 H new ATOM 0 HG1 THR A 103 17.002 15.357 9.421 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.690 14.908 11.281 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.789 13.275 11.980 1.00 1.00 H new ATOM 0 HG23 THR A 103 17.175 14.384 12.111 1.00 1.00 H new ATOM 405 N LEU A 104 16.421 10.321 10.077 1.00 1.00 N ATOM 406 CA LEU A 104 15.749 9.086 10.512 1.00 1.00 C ATOM 407 C LEU A 104 16.794 8.035 10.899 1.00 1.00 C ATOM 408 O LEU A 104 16.669 7.416 11.947 1.00 1.00 O ATOM 409 CB LEU A 104 14.841 8.571 9.366 1.00 1.00 C ATOM 410 CG LEU A 104 13.975 7.353 9.740 1.00 1.00 C ATOM 411 CD1 LEU A 104 12.885 7.713 10.746 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.295 6.785 8.495 1.00 1.00 C ATOM 0 H LEU A 104 16.325 10.507 9.079 1.00 1.00 H new ATOM 0 HA LEU A 104 15.130 9.286 11.387 1.00 1.00 H new ATOM 0 HB2 LEU A 104 14.187 9.382 9.044 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.467 8.309 8.513 1.00 1.00 H new ATOM 0 HG LEU A 104 14.645 6.618 10.187 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.299 6.825 10.981 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.343 8.097 11.657 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.233 8.475 10.319 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.686 5.925 8.773 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.660 7.549 8.047 1.00 1.00 H new ATOM 0 HD23 LEU A 104 14.053 6.475 7.776 1.00 1.00 H new ATOM 424 N LYS A 105 17.858 7.874 10.100 1.00 1.00 N ATOM 425 CA LYS A 105 18.970 6.957 10.401 1.00 1.00 C ATOM 426 C LYS A 105 19.604 7.239 11.759 1.00 1.00 C ATOM 427 O LYS A 105 19.808 6.326 12.550 1.00 1.00 O ATOM 428 CB LYS A 105 20.025 7.035 9.289 1.00 1.00 C ATOM 429 CG LYS A 105 20.870 5.756 9.229 1.00 1.00 C ATOM 430 CD LYS A 105 21.907 5.823 8.096 1.00 1.00 C ATOM 431 CE LYS A 105 22.731 4.526 8.058 1.00 1.00 C ATOM 432 NZ LYS A 105 23.733 4.540 6.954 1.00 1.00 N ATOM 0 H LYS A 105 17.973 8.379 9.221 1.00 1.00 H new ATOM 0 HA LYS A 105 18.561 5.948 10.446 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.533 7.193 8.329 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.674 7.894 9.460 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.379 5.609 10.182 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.219 4.895 9.079 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.404 5.972 7.140 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.566 6.678 8.246 1.00 1.00 H new ATOM 0 HE2 LYS A 105 23.242 4.392 9.011 1.00 1.00 H new ATOM 0 HE3 LYS A 105 22.063 3.674 7.932 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 24.269 3.649 6.961 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 23.243 4.643 6.042 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 24.386 5.338 7.088 1.00 1.00 H new ATOM 446 N GLU A 106 19.818 8.522 12.058 1.00 1.00 N ATOM 447 CA GLU A 106 20.257 8.959 13.382 1.00 1.00 C ATOM 448 C GLU A 106 19.293 8.512 14.481 1.00 1.00 C ATOM 449 O GLU A 106 19.723 7.937 15.476 1.00 1.00 O ATOM 450 CB GLU A 106 20.453 10.483 13.433 1.00 1.00 C ATOM 451 CG GLU A 106 21.863 10.840 12.967 1.00 1.00 C ATOM 452 CD GLU A 106 22.131 12.358 12.912 1.00 1.00 C ATOM 453 OE1 GLU A 106 21.531 13.138 13.689 1.00 1.00 O ATOM 454 OE2 GLU A 106 22.999 12.769 12.103 1.00 1.00 O ATOM 0 H GLU A 106 19.692 9.283 11.391 1.00 1.00 H new ATOM 0 HA GLU A 106 21.219 8.480 13.566 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.715 10.975 12.799 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.293 10.846 14.448 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.586 10.376 13.638 1.00 1.00 H new ATOM 0 HG3 GLU A 106 22.028 10.415 11.977 1.00 1.00 H new ATOM 461 N TRP A 107 17.988 8.702 14.292 1.00 1.00 N ATOM 462 CA TRP A 107 16.982 8.257 15.263 1.00 1.00 C ATOM 463 C TRP A 107 16.988 6.732 15.454 1.00 1.00 C ATOM 464 O TRP A 107 16.928 6.261 16.590 1.00 1.00 O ATOM 465 CB TRP A 107 15.583 8.777 14.879 1.00 1.00 C ATOM 466 CG TRP A 107 15.376 10.270 14.848 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.310 11.221 15.096 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.150 11.009 14.534 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.756 12.477 14.971 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.432 12.407 14.610 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.826 10.645 14.194 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.470 13.390 14.357 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.840 11.627 13.964 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.160 12.999 14.039 1.00 1.00 C ATOM 0 H TRP A 107 17.598 9.164 13.471 1.00 1.00 H new ATOM 0 HA TRP A 107 17.250 8.688 16.228 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.338 8.384 13.892 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.863 8.353 15.579 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.340 11.023 15.354 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.264 13.348 15.127 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.566 9.600 14.109 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.732 14.437 14.406 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.830 11.326 13.728 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.401 13.744 13.853 1.00 1.00 H new ATOM 485 N LYS A 108 17.131 5.944 14.374 1.00 1.00 N ATOM 486 CA LYS A 108 17.229 4.468 14.427 1.00 1.00 C ATOM 487 C LYS A 108 18.465 4.035 15.220 1.00 1.00 C ATOM 488 O LYS A 108 18.371 3.146 16.061 1.00 1.00 O ATOM 489 CB LYS A 108 17.234 3.859 13.005 1.00 1.00 C ATOM 490 CG LYS A 108 15.927 4.138 12.239 1.00 1.00 C ATOM 491 CD LYS A 108 15.912 3.540 10.816 1.00 1.00 C ATOM 492 CE LYS A 108 14.995 2.312 10.780 1.00 1.00 C ATOM 493 NZ LYS A 108 14.983 1.624 9.456 1.00 1.00 N ATOM 0 H LYS A 108 17.183 6.316 13.426 1.00 1.00 H new ATOM 0 HA LYS A 108 16.348 4.088 14.944 1.00 1.00 H new ATOM 0 HB2 LYS A 108 18.075 4.265 12.442 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.387 2.782 13.075 1.00 1.00 H new ATOM 0 HG2 LYS A 108 15.089 3.732 12.805 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.775 5.215 12.174 1.00 1.00 H new ATOM 0 HD2 LYS A 108 15.564 4.286 10.101 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.922 3.260 10.518 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.315 1.606 11.546 1.00 1.00 H new ATOM 0 HE3 LYS A 108 13.980 2.618 11.032 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.236 0.900 9.448 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 14.799 2.320 8.705 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 15.905 1.172 9.291 1.00 1.00 H new ATOM 507 N ALA A 109 19.590 4.717 15.028 1.00 1.00 N ATOM 508 CA ALA A 109 20.832 4.468 15.762 1.00 1.00 C ATOM 509 C ALA A 109 20.737 4.870 17.253 1.00 1.00 C ATOM 510 O ALA A 109 21.271 4.173 18.120 1.00 1.00 O ATOM 511 CB ALA A 109 21.960 5.229 15.055 1.00 1.00 C ATOM 0 H ALA A 109 19.668 5.472 14.347 1.00 1.00 H new ATOM 0 HA ALA A 109 21.033 3.397 15.761 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.899 5.061 15.582 1.00 1.00 H new ATOM 0 HB2 ALA A 109 22.051 4.873 14.029 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.733 6.295 15.051 1.00 1.00 H new ATOM 517 N LYS A 110 20.045 5.978 17.551 1.00 1.00 N ATOM 518 CA LYS A 110 19.936 6.568 18.901 1.00 1.00 C ATOM 519 C LYS A 110 18.880 5.909 19.802 1.00 1.00 C ATOM 520 O LYS A 110 19.101 5.820 21.012 1.00 1.00 O ATOM 521 CB LYS A 110 19.653 8.076 18.775 1.00 1.00 C ATOM 522 CG LYS A 110 20.888 8.856 18.285 1.00 1.00 C ATOM 523 CD LYS A 110 20.524 10.306 17.922 1.00 1.00 C ATOM 524 CE LYS A 110 21.676 11.071 17.244 1.00 1.00 C ATOM 525 NZ LYS A 110 22.832 11.300 18.162 1.00 1.00 N ATOM 0 H LYS A 110 19.531 6.505 16.845 1.00 1.00 H new ATOM 0 HA LYS A 110 20.892 6.387 19.392 1.00 1.00 H new ATOM 0 HB2 LYS A 110 18.827 8.233 18.082 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.337 8.468 19.742 1.00 1.00 H new ATOM 0 HG2 LYS A 110 21.654 8.854 19.061 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.315 8.357 17.415 1.00 1.00 H new ATOM 0 HD2 LYS A 110 19.660 10.301 17.258 1.00 1.00 H new ATOM 0 HD3 LYS A 110 20.228 10.836 18.827 1.00 1.00 H new ATOM 0 HE2 LYS A 110 22.015 10.512 16.372 1.00 1.00 H new ATOM 0 HE3 LYS A 110 21.307 12.031 16.884 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 23.579 11.818 17.657 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 22.519 11.857 18.983 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 23.204 10.385 18.486 1.00 1.00 H new ATOM 539 N TRP A 111 17.777 5.415 19.234 1.00 1.00 N ATOM 540 CA TRP A 111 16.607 4.910 19.984 1.00 1.00 C ATOM 541 C TRP A 111 16.095 3.523 19.549 1.00 1.00 C ATOM 542 O TRP A 111 15.201 2.978 20.196 1.00 1.00 O ATOM 543 CB TRP A 111 15.493 5.969 19.941 1.00 1.00 C ATOM 544 CG TRP A 111 15.847 7.230 20.673 1.00 1.00 C ATOM 545 CD1 TRP A 111 15.990 7.328 22.013 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.209 8.544 20.144 1.00 1.00 C ATOM 547 NE1 TRP A 111 16.416 8.599 22.349 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.591 9.384 21.232 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.288 9.098 18.852 1.00 1.00 C ATOM 550 CZ2 TRP A 111 17.044 10.700 21.046 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.766 10.407 18.650 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.138 11.211 19.742 1.00 1.00 C ATOM 0 H TRP A 111 17.663 5.350 18.223 1.00 1.00 H new ATOM 0 HA TRP A 111 16.940 4.747 21.009 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.270 6.210 18.902 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.585 5.549 20.373 1.00 1.00 H new ATOM 0 HD1 TRP A 111 15.800 6.531 22.717 1.00 1.00 H new ATOM 0 HE1 TRP A 111 16.580 8.916 23.305 1.00 1.00 H new ATOM 0 HE3 TRP A 111 15.977 8.509 18.002 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 17.316 11.310 21.894 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 16.848 10.797 17.646 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.494 12.217 19.578 1.00 1.00 H new ATOM 563 N GLY A 112 16.686 2.928 18.508 1.00 1.00 N ATOM 564 CA GLY A 112 16.399 1.569 18.033 1.00 1.00 C ATOM 565 C GLY A 112 15.527 1.565 16.772 1.00 1.00 C ATOM 566 O GLY A 112 14.465 2.194 16.768 1.00 1.00 O ATOM 0 H GLY A 112 17.403 3.395 17.953 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.337 1.054 17.825 1.00 1.00 H new ATOM 0 HA3 GLY A 112 15.896 1.010 18.822 1.00 1.00 H new ATOM 570 N PRO A 113 15.907 0.844 15.699 1.00 1.00 N ATOM 571 CA PRO A 113 15.162 0.844 14.438 1.00 1.00 C ATOM 572 C PRO A 113 13.732 0.311 14.577 1.00 1.00 C ATOM 573 O PRO A 113 12.830 0.843 13.942 1.00 1.00 O ATOM 574 CB PRO A 113 15.994 0.013 13.453 1.00 1.00 C ATOM 575 CG PRO A 113 16.957 -0.778 14.328 1.00 1.00 C ATOM 576 CD PRO A 113 17.140 0.084 15.563 1.00 1.00 C ATOM 0 HA PRO A 113 15.027 1.865 14.083 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.362 -0.649 12.862 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.531 0.652 12.751 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.550 -1.756 14.583 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.906 -0.950 13.820 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.321 -0.530 16.445 1.00 1.00 H new ATOM 0 HD3 PRO A 113 17.998 0.747 15.454 1.00 1.00 H new ATOM 584 N GLU A 114 13.493 -0.682 15.439 1.00 1.00 N ATOM 585 CA GLU A 114 12.155 -1.244 15.672 1.00 1.00 C ATOM 586 C GLU A 114 11.225 -0.243 16.375 1.00 1.00 C ATOM 587 O GLU A 114 10.056 -0.107 16.011 1.00 1.00 O ATOM 588 CB GLU A 114 12.265 -2.530 16.505 1.00 1.00 C ATOM 589 CG GLU A 114 12.953 -3.670 15.740 1.00 1.00 C ATOM 590 CD GLU A 114 12.970 -4.962 16.580 1.00 1.00 C ATOM 591 OE1 GLU A 114 13.936 -5.181 17.355 1.00 1.00 O ATOM 592 OE2 GLU A 114 12.020 -5.778 16.471 1.00 1.00 O ATOM 0 H GLU A 114 14.224 -1.122 15.998 1.00 1.00 H new ATOM 0 HA GLU A 114 11.719 -1.471 14.699 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.823 -2.321 17.418 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.268 -2.850 16.807 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.432 -3.849 14.800 1.00 1.00 H new ATOM 0 HG3 GLU A 114 13.974 -3.381 15.489 1.00 1.00 H new ATOM 599 N ALA A 115 11.761 0.502 17.347 1.00 1.00 N ATOM 600 CA ALA A 115 11.041 1.582 18.023 1.00 1.00 C ATOM 601 C ALA A 115 10.694 2.711 17.039 1.00 1.00 C ATOM 602 O ALA A 115 9.536 3.111 16.926 1.00 1.00 O ATOM 603 CB ALA A 115 11.899 2.095 19.183 1.00 1.00 C ATOM 0 H ALA A 115 12.713 0.370 17.688 1.00 1.00 H new ATOM 0 HA ALA A 115 10.097 1.204 18.416 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.374 2.901 19.696 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.088 1.282 19.884 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.847 2.468 18.797 1.00 1.00 H new ATOM 609 N VAL A 116 11.679 3.174 16.264 1.00 1.00 N ATOM 610 CA VAL A 116 11.488 4.233 15.268 1.00 1.00 C ATOM 611 C VAL A 116 10.519 3.815 14.156 1.00 1.00 C ATOM 612 O VAL A 116 9.646 4.593 13.788 1.00 1.00 O ATOM 613 CB VAL A 116 12.845 4.678 14.707 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.703 5.715 13.587 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.704 5.307 15.812 1.00 1.00 C ATOM 0 H VAL A 116 12.636 2.823 16.310 1.00 1.00 H new ATOM 0 HA VAL A 116 11.025 5.085 15.766 1.00 1.00 H new ATOM 0 HB VAL A 116 13.315 3.780 14.307 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.692 5.997 13.225 1.00 1.00 H new ATOM 0 HG12 VAL A 116 12.124 5.289 12.768 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.192 6.598 13.971 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.663 5.617 15.396 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.189 6.176 16.223 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.871 4.576 16.603 1.00 1.00 H new ATOM 625 N GLU A 117 10.584 2.582 13.648 1.00 1.00 N ATOM 626 CA GLU A 117 9.595 2.081 12.679 1.00 1.00 C ATOM 627 C GLU A 117 8.193 1.945 13.301 1.00 1.00 C ATOM 628 O GLU A 117 7.194 2.061 12.589 1.00 1.00 O ATOM 629 CB GLU A 117 10.067 0.757 12.060 1.00 1.00 C ATOM 630 CG GLU A 117 11.183 1.009 11.033 1.00 1.00 C ATOM 631 CD GLU A 117 11.788 -0.278 10.431 1.00 1.00 C ATOM 632 OE1 GLU A 117 11.131 -1.349 10.415 1.00 1.00 O ATOM 633 OE2 GLU A 117 12.933 -0.203 9.918 1.00 1.00 O ATOM 0 H GLU A 117 11.311 1.908 13.889 1.00 1.00 H new ATOM 0 HA GLU A 117 9.512 2.819 11.881 1.00 1.00 H new ATOM 0 HB2 GLU A 117 10.430 0.092 12.843 1.00 1.00 H new ATOM 0 HB3 GLU A 117 9.228 0.255 11.578 1.00 1.00 H new ATOM 0 HG2 GLU A 117 10.786 1.624 10.225 1.00 1.00 H new ATOM 0 HG3 GLU A 117 11.978 1.583 11.510 1.00 1.00 H new ATOM 640 N SER A 118 8.095 1.773 14.626 1.00 1.00 N ATOM 641 CA SER A 118 6.821 1.851 15.361 1.00 1.00 C ATOM 642 C SER A 118 6.304 3.295 15.524 1.00 1.00 C ATOM 643 O SER A 118 5.099 3.490 15.698 1.00 1.00 O ATOM 644 CB SER A 118 6.907 1.170 16.730 1.00 1.00 C ATOM 645 OG SER A 118 7.355 -0.175 16.626 1.00 1.00 O ATOM 0 H SER A 118 8.899 1.575 15.222 1.00 1.00 H new ATOM 0 HA SER A 118 6.101 1.312 14.746 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.587 1.730 17.372 1.00 1.00 H new ATOM 0 HB3 SER A 118 5.928 1.190 17.208 1.00 1.00 H new ATOM 0 HG SER A 118 8.294 -0.186 16.344 1.00 1.00 H new ATOM 651 N TRP A 119 7.168 4.319 15.424 1.00 1.00 N ATOM 652 CA TRP A 119 6.753 5.733 15.351 1.00 1.00 C ATOM 653 C TRP A 119 6.130 6.112 13.991 1.00 1.00 C ATOM 654 O TRP A 119 5.505 7.171 13.888 1.00 1.00 O ATOM 655 CB TRP A 119 7.932 6.693 15.617 1.00 1.00 C ATOM 656 CG TRP A 119 8.743 6.539 16.872 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.384 5.842 17.975 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.051 7.130 17.184 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.385 5.918 18.924 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.438 6.687 18.487 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.960 7.986 16.509 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.660 7.037 19.074 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.161 8.399 17.124 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.521 7.914 18.393 1.00 1.00 C ATOM 0 H TRP A 119 8.179 4.190 15.391 1.00 1.00 H new ATOM 0 HA TRP A 119 5.997 5.840 16.129 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.617 6.610 14.773 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.535 7.708 15.607 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.454 5.306 18.095 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.348 5.461 19.835 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.729 8.326 15.510 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 11.937 6.638 20.038 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.810 9.095 16.614 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.456 8.214 18.843 1.00 1.00 H new ATOM 675 N ALA A 120 6.310 5.290 12.948 1.00 1.00 N ATOM 676 CA ALA A 120 5.852 5.595 11.590 1.00 1.00 C ATOM 677 C ALA A 120 4.314 5.681 11.453 1.00 1.00 C ATOM 678 O ALA A 120 3.571 4.880 12.031 1.00 1.00 O ATOM 679 CB ALA A 120 6.396 4.562 10.599 1.00 1.00 C ATOM 0 H ALA A 120 6.781 4.389 13.026 1.00 1.00 H new ATOM 0 HA ALA A 120 6.244 6.586 11.361 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.047 4.802 9.595 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.486 4.578 10.618 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.043 3.569 10.878 1.00 1.00 H new ATOM 685 N THR A 121 3.849 6.583 10.582 1.00 1.00 N ATOM 686 CA THR A 121 2.452 6.728 10.136 1.00 1.00 C ATOM 687 C THR A 121 2.381 7.020 8.643 1.00 1.00 C ATOM 688 O THR A 121 2.891 8.025 8.151 1.00 1.00 O ATOM 689 CB THR A 121 1.689 7.832 10.899 1.00 1.00 C ATOM 690 OG1 THR A 121 2.523 8.911 11.283 1.00 1.00 O ATOM 691 CG2 THR A 121 1.028 7.287 12.164 1.00 1.00 C ATOM 0 H THR A 121 4.465 7.268 10.145 1.00 1.00 H new ATOM 0 HA THR A 121 1.972 5.774 10.352 1.00 1.00 H new ATOM 0 HB THR A 121 0.936 8.192 10.198 1.00 1.00 H new ATOM 0 HG1 THR A 121 1.991 9.582 11.760 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.500 8.092 12.675 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.320 6.503 11.896 1.00 1.00 H new ATOM 0 HG23 THR A 121 1.791 6.877 12.825 1.00 1.00 H new ATOM 699 N LEU A 122 1.734 6.114 7.908 1.00 1.00 N ATOM 700 CA LEU A 122 1.418 6.280 6.489 1.00 1.00 C ATOM 701 C LEU A 122 0.433 7.446 6.285 1.00 1.00 C ATOM 702 O LEU A 122 -0.592 7.517 6.967 1.00 1.00 O ATOM 703 CB LEU A 122 0.810 4.958 5.980 1.00 1.00 C ATOM 704 CG LEU A 122 1.834 3.817 5.846 1.00 1.00 C ATOM 705 CD1 LEU A 122 1.114 2.483 5.662 1.00 1.00 C ATOM 706 CD2 LEU A 122 2.741 4.028 4.633 1.00 1.00 C ATOM 0 H LEU A 122 1.409 5.226 8.291 1.00 1.00 H new ATOM 0 HA LEU A 122 2.322 6.516 5.928 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.019 4.646 6.662 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.344 5.132 5.010 1.00 1.00 H new ATOM 0 HG LEU A 122 2.433 3.811 6.757 1.00 1.00 H new ATOM 0 HD11 LEU A 122 1.848 1.683 5.568 1.00 1.00 H new ATOM 0 HD12 LEU A 122 0.477 2.291 6.525 1.00 1.00 H new ATOM 0 HD13 LEU A 122 0.502 2.521 4.761 1.00 1.00 H new ATOM 0 HD21 LEU A 122 3.454 3.206 4.564 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.136 4.060 3.727 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.281 4.969 4.742 1.00 1.00 H new ATOM 718 N LEU A 123 0.732 8.340 5.338 1.00 1.00 N ATOM 719 CA LEU A 123 -0.134 9.476 4.986 1.00 1.00 C ATOM 720 C LEU A 123 -1.019 9.163 3.756 1.00 1.00 C ATOM 721 O LEU A 123 -0.778 8.201 3.022 1.00 1.00 O ATOM 722 CB LEU A 123 0.730 10.729 4.740 1.00 1.00 C ATOM 723 CG LEU A 123 1.671 11.142 5.892 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.262 12.515 5.571 1.00 1.00 C ATOM 725 CD2 LEU A 123 0.950 11.247 7.238 1.00 1.00 C ATOM 0 H LEU A 123 1.589 8.298 4.787 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.808 9.665 5.821 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.333 10.560 3.848 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.066 11.566 4.522 1.00 1.00 H new ATOM 0 HG LEU A 123 2.437 10.371 5.977 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.930 12.821 6.376 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.821 12.461 4.637 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.457 13.243 5.471 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.661 11.540 8.010 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.159 11.994 7.170 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.515 10.281 7.494 1.00 1.00 H new