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 84 GLN : amide:sc= 0.738 K(o=1.4,f=0.83) USER MOD Set 1.2: A 121 THR OG1 : rot -130:sc= 0.651 USER MOD Set 2.1: A 87 ASN : amide:sc= 1.9 K(o=2.3,f=-3.2!) USER MOD Set 2.2: A 89 HIS : no HE2:sc= 0.359 K(o=2.3,f=-2.9!) USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=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= 1.23 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.295 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ -179:sc= 1.27 (180deg=1.26) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0.00944 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ -173:sc= 1.22 (180deg=1.11) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 118 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 82 4.125 8.033 1.509 1.00 1.00 N ATOM 58 CA VAL A 82 4.863 8.800 2.532 1.00 1.00 C ATOM 59 C VAL A 82 4.638 8.216 3.931 1.00 1.00 C ATOM 60 O VAL A 82 3.503 7.931 4.309 1.00 1.00 O ATOM 61 CB VAL A 82 4.450 10.289 2.512 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.085 11.118 3.640 1.00 1.00 C ATOM 63 CG2 VAL A 82 4.858 10.939 1.185 1.00 1.00 C ATOM 0 HA VAL A 82 5.924 8.727 2.292 1.00 1.00 H new ATOM 0 HB VAL A 82 3.368 10.289 2.648 1.00 1.00 H new ATOM 0 HG11 VAL A 82 4.751 12.153 3.564 1.00 1.00 H new ATOM 0 HG12 VAL A 82 4.785 10.710 4.605 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.171 11.080 3.552 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.560 11.988 1.187 1.00 1.00 H new ATOM 0 HG22 VAL A 82 5.939 10.869 1.063 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.366 10.423 0.361 1.00 1.00 H new ATOM 73 N LYS A 83 5.709 8.126 4.724 1.00 1.00 N ATOM 74 CA LYS A 83 5.695 7.813 6.157 1.00 1.00 C ATOM 75 C LYS A 83 6.174 9.036 6.941 1.00 1.00 C ATOM 76 O LYS A 83 7.271 9.553 6.724 1.00 1.00 O ATOM 77 CB LYS A 83 6.586 6.599 6.474 1.00 1.00 C ATOM 78 CG LYS A 83 5.926 5.264 6.112 1.00 1.00 C ATOM 79 CD LYS A 83 6.856 4.094 6.462 1.00 1.00 C ATOM 80 CE LYS A 83 6.088 2.763 6.429 1.00 1.00 C ATOM 81 NZ LYS A 83 6.989 1.591 6.650 1.00 1.00 N ATOM 0 H LYS A 83 6.653 8.276 4.369 1.00 1.00 H new ATOM 0 HA LYS A 83 4.676 7.560 6.449 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.526 6.693 5.930 1.00 1.00 H new ATOM 0 HB3 LYS A 83 6.830 6.602 7.536 1.00 1.00 H new ATOM 0 HG2 LYS A 83 4.983 5.160 6.649 1.00 1.00 H new ATOM 0 HG3 LYS A 83 5.691 5.244 5.048 1.00 1.00 H new ATOM 0 HD2 LYS A 83 7.686 4.059 5.756 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.286 4.248 7.452 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.312 2.773 7.194 1.00 1.00 H new ATOM 0 HE3 LYS A 83 5.586 2.658 5.467 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 6.431 0.714 6.620 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 7.714 1.566 5.905 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 7.449 1.677 7.579 1.00 1.00 H new ATOM 95 N GLN A 84 5.328 9.491 7.851 1.00 1.00 N ATOM 96 CA GLN A 84 5.634 10.487 8.870 1.00 1.00 C ATOM 97 C GLN A 84 6.225 9.754 10.080 1.00 1.00 C ATOM 98 O GLN A 84 5.825 8.635 10.384 1.00 1.00 O ATOM 99 CB GLN A 84 4.317 11.201 9.223 1.00 1.00 C ATOM 100 CG GLN A 84 4.365 12.119 10.454 1.00 1.00 C ATOM 101 CD GLN A 84 2.986 12.696 10.771 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.731 13.885 10.637 1.00 1.00 O ATOM 103 NE2 GLN A 84 2.043 11.879 11.196 1.00 1.00 N ATOM 0 H GLN A 84 4.364 9.162 7.903 1.00 1.00 H new ATOM 0 HA GLN A 84 6.357 11.229 8.530 1.00 1.00 H new ATOM 0 HB2 GLN A 84 4.005 11.793 8.363 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.548 10.446 9.386 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.734 11.559 11.314 1.00 1.00 H new ATOM 0 HG3 GLN A 84 5.070 12.932 10.277 1.00 1.00 H new ATOM 0 HE21 GLN A 84 2.243 10.886 11.312 1.00 1.00 H new ATOM 0 HE22 GLN A 84 1.113 12.240 11.409 1.00 1.00 H new ATOM 112 N TYR A 85 7.138 10.403 10.796 1.00 1.00 N ATOM 113 CA TYR A 85 7.711 9.921 12.054 1.00 1.00 C ATOM 114 C TYR A 85 7.745 11.071 13.064 1.00 1.00 C ATOM 115 O TYR A 85 7.937 12.225 12.675 1.00 1.00 O ATOM 116 CB TYR A 85 9.136 9.390 11.819 1.00 1.00 C ATOM 117 CG TYR A 85 9.270 8.167 10.931 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.227 8.296 9.528 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.520 6.908 11.507 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.416 7.166 8.709 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.734 5.779 10.692 1.00 1.00 C ATOM 122 CZ TYR A 85 9.673 5.903 9.285 1.00 1.00 C ATOM 123 OH TYR A 85 9.863 4.823 8.479 1.00 1.00 O ATOM 0 H TYR A 85 7.513 11.307 10.510 1.00 1.00 H new ATOM 0 HA TYR A 85 7.096 9.109 12.443 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.731 10.193 11.384 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.576 9.156 12.788 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.049 9.263 9.081 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.548 6.806 12.582 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.364 7.266 7.635 1.00 1.00 H new ATOM 0 HE2 TYR A 85 9.944 4.820 11.142 1.00 1.00 H new ATOM 0 HH TYR A 85 10.030 4.029 9.029 1.00 1.00 H new ATOM 133 N LYS A 86 7.617 10.758 14.357 1.00 1.00 N ATOM 134 CA LYS A 86 7.683 11.722 15.470 1.00 1.00 C ATOM 135 C LYS A 86 8.622 11.200 16.553 1.00 1.00 C ATOM 136 O LYS A 86 8.572 10.020 16.883 1.00 1.00 O ATOM 137 CB LYS A 86 6.263 11.955 16.020 1.00 1.00 C ATOM 138 CG LYS A 86 6.208 12.986 17.163 1.00 1.00 C ATOM 139 CD LYS A 86 4.758 13.287 17.567 1.00 1.00 C ATOM 140 CE LYS A 86 4.718 14.334 18.689 1.00 1.00 C ATOM 141 NZ LYS A 86 3.319 14.647 19.094 1.00 1.00 N ATOM 0 H LYS A 86 7.460 9.801 14.672 1.00 1.00 H new ATOM 0 HA LYS A 86 8.079 12.675 15.118 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.618 12.290 15.208 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.860 11.007 16.377 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.758 12.608 18.025 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.700 13.907 16.850 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.202 13.650 16.703 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.269 12.371 17.899 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.274 13.966 19.551 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.214 15.246 18.355 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.328 15.357 19.853 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 2.796 15.021 18.276 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 2.854 13.781 19.435 1.00 1.00 H new ATOM 155 N ASN A 87 9.435 12.086 17.125 1.00 1.00 N ATOM 156 CA ASN A 87 10.436 11.755 18.145 1.00 1.00 C ATOM 157 C ASN A 87 10.096 12.435 19.486 1.00 1.00 C ATOM 158 O ASN A 87 10.539 13.557 19.737 1.00 1.00 O ATOM 159 CB ASN A 87 11.834 12.112 17.619 1.00 1.00 C ATOM 160 CG ASN A 87 12.945 11.612 18.527 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.729 11.081 19.611 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.174 11.722 18.095 1.00 1.00 N ATOM 0 H ASN A 87 9.418 13.078 16.889 1.00 1.00 H new ATOM 0 HA ASN A 87 10.427 10.684 18.345 1.00 1.00 H new ATOM 0 HB2 ASN A 87 11.964 11.686 16.624 1.00 1.00 H new ATOM 0 HB3 ASN A 87 11.914 13.194 17.515 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.946 11.367 18.659 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.360 12.163 17.194 1.00 1.00 H new ATOM 169 N PRO A 88 9.318 11.788 20.378 1.00 1.00 N ATOM 170 CA PRO A 88 8.874 12.385 21.644 1.00 1.00 C ATOM 171 C PRO A 88 10.004 12.772 22.625 1.00 1.00 C ATOM 172 O PRO A 88 9.757 13.524 23.568 1.00 1.00 O ATOM 173 CB PRO A 88 7.873 11.389 22.246 1.00 1.00 C ATOM 174 CG PRO A 88 8.231 10.057 21.587 1.00 1.00 C ATOM 175 CD PRO A 88 8.705 10.476 20.199 1.00 1.00 C ATOM 0 HA PRO A 88 8.415 13.354 21.446 1.00 1.00 H new ATOM 0 HB2 PRO A 88 7.967 11.335 23.331 1.00 1.00 H new ATOM 0 HB3 PRO A 88 6.844 11.677 22.029 1.00 1.00 H new ATOM 0 HG2 PRO A 88 9.011 9.531 22.138 1.00 1.00 H new ATOM 0 HG3 PRO A 88 7.371 9.389 21.535 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.421 9.760 19.796 1.00 1.00 H new ATOM 0 HD3 PRO A 88 7.872 10.524 19.497 1.00 1.00 H new ATOM 183 N HIS A 89 11.251 12.328 22.391 1.00 1.00 N ATOM 184 CA HIS A 89 12.443 12.769 23.150 1.00 1.00 C ATOM 185 C HIS A 89 12.776 14.260 22.947 1.00 1.00 C ATOM 186 O HIS A 89 13.342 14.887 23.844 1.00 1.00 O ATOM 187 CB HIS A 89 13.652 11.890 22.784 1.00 1.00 C ATOM 188 CG HIS A 89 13.381 10.420 22.970 1.00 1.00 C ATOM 189 ND1 HIS A 89 13.056 9.524 21.967 1.00 1.00 N ATOM 190 CD2 HIS A 89 13.334 9.756 24.163 1.00 1.00 C ATOM 191 CE1 HIS A 89 12.810 8.331 22.548 1.00 1.00 C ATOM 192 NE2 HIS A 89 12.981 8.447 23.882 1.00 1.00 N ATOM 0 H HIS A 89 11.466 11.646 21.663 1.00 1.00 H new ATOM 0 HA HIS A 89 12.207 12.651 24.208 1.00 1.00 H new ATOM 0 HB2 HIS A 89 13.930 12.075 21.746 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.505 12.178 23.399 1.00 1.00 H new ATOM 0 HD1 HIS A 89 13.011 9.728 20.969 1.00 1.00 H new ATOM 0 HD2 HIS A 89 13.534 10.173 25.139 1.00 1.00 H new ATOM 0 HE1 HIS A 89 12.523 7.429 22.029 1.00 1.00 H new ATOM 201 N THR A 90 12.410 14.829 21.790 1.00 1.00 N ATOM 202 CA THR A 90 12.682 16.234 21.410 1.00 1.00 C ATOM 203 C THR A 90 11.431 17.007 20.965 1.00 1.00 C ATOM 204 O THR A 90 11.430 18.239 20.991 1.00 1.00 O ATOM 205 CB THR A 90 13.710 16.298 20.268 1.00 1.00 C ATOM 206 OG1 THR A 90 13.178 15.712 19.109 1.00 1.00 O ATOM 207 CG2 THR A 90 14.998 15.544 20.599 1.00 1.00 C ATOM 0 H THR A 90 11.903 14.316 21.069 1.00 1.00 H new ATOM 0 HA THR A 90 13.066 16.705 22.315 1.00 1.00 H new ATOM 0 HB THR A 90 13.937 17.354 20.120 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.625 16.084 18.320 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.690 15.620 19.760 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.456 15.978 21.488 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.768 14.495 20.785 1.00 1.00 H new ATOM 215 N GLY A 91 10.367 16.303 20.563 1.00 1.00 N ATOM 216 CA GLY A 91 9.143 16.872 19.988 1.00 1.00 C ATOM 217 C GLY A 91 9.168 16.964 18.453 1.00 1.00 C ATOM 218 O GLY A 91 8.189 17.411 17.851 1.00 1.00 O ATOM 0 H GLY A 91 10.333 15.286 20.631 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.292 16.264 20.293 1.00 1.00 H new ATOM 0 HA3 GLY A 91 8.987 17.869 20.401 1.00 1.00 H new ATOM 222 N GLU A 92 10.269 16.560 17.810 1.00 1.00 N ATOM 223 CA GLU A 92 10.439 16.588 16.354 1.00 1.00 C ATOM 224 C GLU A 92 9.464 15.714 15.567 1.00 1.00 C ATOM 225 O GLU A 92 9.047 14.649 16.013 1.00 1.00 O ATOM 226 CB GLU A 92 11.858 16.127 15.993 1.00 1.00 C ATOM 227 CG GLU A 92 12.764 17.328 15.782 1.00 1.00 C ATOM 228 CD GLU A 92 14.253 16.947 15.900 1.00 1.00 C ATOM 229 OE1 GLU A 92 14.691 16.564 17.014 1.00 1.00 O ATOM 230 OE2 GLU A 92 14.993 17.061 14.891 1.00 1.00 O ATOM 0 H GLU A 92 11.086 16.196 18.300 1.00 1.00 H new ATOM 0 HA GLU A 92 10.242 17.622 16.072 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.257 15.497 16.788 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.831 15.519 15.088 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.575 17.758 14.798 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.526 18.097 16.517 1.00 1.00 H new ATOM 237 N VAL A 93 9.216 16.130 14.322 1.00 1.00 N ATOM 238 CA VAL A 93 8.471 15.410 13.289 1.00 1.00 C ATOM 239 C VAL A 93 9.209 15.520 11.951 1.00 1.00 C ATOM 240 O VAL A 93 9.744 16.581 11.618 1.00 1.00 O ATOM 241 CB VAL A 93 7.067 16.018 13.137 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.185 15.232 12.159 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.339 16.113 14.478 1.00 1.00 C ATOM 0 H VAL A 93 9.551 17.034 13.989 1.00 1.00 H new ATOM 0 HA VAL A 93 8.386 14.363 13.580 1.00 1.00 H new ATOM 0 HB VAL A 93 7.230 17.019 12.737 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.206 15.706 12.091 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.653 15.222 11.175 1.00 1.00 H new ATOM 0 HG13 VAL A 93 6.069 14.209 12.516 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.351 16.548 14.326 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.235 15.116 14.907 1.00 1.00 H new ATOM 0 HG23 VAL A 93 6.912 16.743 15.159 1.00 1.00 H new ATOM 253 N ILE A 94 9.193 14.439 11.167 1.00 1.00 N ATOM 254 CA ILE A 94 9.733 14.354 9.805 1.00 1.00 C ATOM 255 C ILE A 94 8.816 13.507 8.915 1.00 1.00 C ATOM 256 O ILE A 94 7.983 12.739 9.394 1.00 1.00 O ATOM 257 CB ILE A 94 11.180 13.786 9.794 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.249 12.379 10.427 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.156 14.777 10.449 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.628 11.714 10.375 1.00 1.00 C ATOM 0 H ILE A 94 8.785 13.558 11.478 1.00 1.00 H new ATOM 0 HA ILE A 94 9.775 15.367 9.404 1.00 1.00 H new ATOM 0 HB ILE A 94 11.489 13.664 8.756 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.935 12.450 11.468 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.531 11.733 9.921 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.163 14.361 10.431 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.142 15.718 9.899 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.855 14.955 11.481 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.576 10.731 10.843 1.00 1.00 H new ATOM 0 HD12 ILE A 94 12.940 11.605 9.336 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.350 12.332 10.908 1.00 1.00 H new ATOM 272 N GLU A 95 9.028 13.606 7.608 1.00 1.00 N ATOM 273 CA GLU A 95 8.358 12.835 6.552 1.00 1.00 C ATOM 274 C GLU A 95 9.367 12.368 5.489 1.00 1.00 C ATOM 275 O GLU A 95 10.280 13.106 5.108 1.00 1.00 O ATOM 276 CB GLU A 95 7.281 13.699 5.874 1.00 1.00 C ATOM 277 CG GLU A 95 6.009 13.876 6.711 1.00 1.00 C ATOM 278 CD GLU A 95 5.102 14.972 6.114 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.769 14.916 4.906 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.710 15.905 6.857 1.00 1.00 O ATOM 0 H GLU A 95 9.710 14.263 7.229 1.00 1.00 H new ATOM 0 HA GLU A 95 7.898 11.961 7.013 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.701 14.681 5.657 1.00 1.00 H new ATOM 0 HB3 GLU A 95 7.015 13.247 4.918 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.465 12.933 6.755 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.277 14.138 7.735 1.00 1.00 H new ATOM 287 N THR A 96 9.187 11.141 4.996 1.00 1.00 N ATOM 288 CA THR A 96 9.989 10.517 3.925 1.00 1.00 C ATOM 289 C THR A 96 9.150 9.498 3.138 1.00 1.00 C ATOM 290 O THR A 96 8.129 9.023 3.628 1.00 1.00 O ATOM 291 CB THR A 96 11.266 9.880 4.514 1.00 1.00 C ATOM 292 OG1 THR A 96 11.907 9.076 3.545 1.00 1.00 O ATOM 293 CG2 THR A 96 11.024 8.983 5.729 1.00 1.00 C ATOM 0 H THR A 96 8.451 10.525 5.341 1.00 1.00 H new ATOM 0 HA THR A 96 10.299 11.290 3.221 1.00 1.00 H new ATOM 0 HB THR A 96 11.874 10.729 4.826 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.716 8.680 3.932 1.00 1.00 H new ATOM 0 HG21 THR A 96 11.974 8.578 6.077 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.564 9.567 6.526 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.361 8.164 5.450 1.00 1.00 H new ATOM 301 N LYS A 97 9.573 9.131 1.923 1.00 1.00 N ATOM 302 CA LYS A 97 8.977 8.036 1.124 1.00 1.00 C ATOM 303 C LYS A 97 9.617 6.658 1.395 1.00 1.00 C ATOM 304 O LYS A 97 9.213 5.667 0.788 1.00 1.00 O ATOM 305 CB LYS A 97 9.043 8.409 -0.371 1.00 1.00 C ATOM 306 CG LYS A 97 8.145 9.615 -0.694 1.00 1.00 C ATOM 307 CD LYS A 97 8.202 9.962 -2.186 1.00 1.00 C ATOM 308 CE LYS A 97 7.317 11.180 -2.485 1.00 1.00 C ATOM 309 NZ LYS A 97 7.361 11.547 -3.931 1.00 1.00 N ATOM 0 H LYS A 97 10.353 9.590 1.452 1.00 1.00 H new ATOM 0 HA LYS A 97 7.937 7.929 1.431 1.00 1.00 H new ATOM 0 HB2 LYS A 97 10.073 8.638 -0.644 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.736 7.554 -0.974 1.00 1.00 H new ATOM 0 HG2 LYS A 97 7.117 9.394 -0.408 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.461 10.476 -0.105 1.00 1.00 H new ATOM 0 HD2 LYS A 97 9.231 10.171 -2.478 1.00 1.00 H new ATOM 0 HD3 LYS A 97 7.870 9.109 -2.778 1.00 1.00 H new ATOM 0 HE2 LYS A 97 6.289 10.964 -2.195 1.00 1.00 H new ATOM 0 HE3 LYS A 97 7.647 12.027 -1.883 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.752 12.374 -4.098 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 8.339 11.777 -4.201 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 7.023 10.747 -4.503 1.00 1.00 H new ATOM 323 N GLY A 98 10.611 6.592 2.289 1.00 1.00 N ATOM 324 CA GLY A 98 11.298 5.356 2.705 1.00 1.00 C ATOM 325 C GLY A 98 12.761 5.249 2.251 1.00 1.00 C ATOM 326 O GLY A 98 13.391 4.211 2.473 1.00 1.00 O ATOM 0 H GLY A 98 10.973 7.421 2.759 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.264 5.286 3.792 1.00 1.00 H new ATOM 0 HA3 GLY A 98 10.747 4.501 2.313 1.00 1.00 H new ATOM 330 N GLY A 99 13.306 6.290 1.608 1.00 1.00 N ATOM 331 CA GLY A 99 14.711 6.358 1.180 1.00 1.00 C ATOM 332 C GLY A 99 15.690 6.638 2.328 1.00 1.00 C ATOM 333 O GLY A 99 15.295 6.801 3.486 1.00 1.00 O ATOM 0 H GLY A 99 12.773 7.125 1.366 1.00 1.00 H new ATOM 0 HA2 GLY A 99 14.983 5.416 0.703 1.00 1.00 H new ATOM 0 HA3 GLY A 99 14.815 7.138 0.426 1.00 1.00 H new ATOM 337 N ASN A 100 16.987 6.705 2.007 1.00 1.00 N ATOM 338 CA ASN A 100 18.069 7.023 2.949 1.00 1.00 C ATOM 339 C ASN A 100 17.983 8.481 3.466 1.00 1.00 C ATOM 340 O ASN A 100 18.642 9.384 2.945 1.00 1.00 O ATOM 341 CB ASN A 100 19.416 6.699 2.268 1.00 1.00 C ATOM 342 CG ASN A 100 20.619 6.944 3.171 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.539 6.922 4.394 1.00 1.00 O ATOM 344 ND2 ASN A 100 21.776 7.190 2.599 1.00 1.00 N ATOM 0 H ASN A 100 17.323 6.535 1.059 1.00 1.00 H new ATOM 0 HA ASN A 100 17.973 6.408 3.844 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.414 5.656 1.951 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.516 7.305 1.368 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.602 7.361 3.172 1.00 1.00 H new ATOM 0 HD22 ASN A 100 21.848 7.209 1.582 1.00 1.00 H new ATOM 351 N HIS A 101 17.161 8.709 4.498 1.00 1.00 N ATOM 352 CA HIS A 101 16.893 10.025 5.101 1.00 1.00 C ATOM 353 C HIS A 101 17.682 10.173 6.410 1.00 1.00 C ATOM 354 O HIS A 101 17.223 9.739 7.463 1.00 1.00 O ATOM 355 CB HIS A 101 15.366 10.187 5.267 1.00 1.00 C ATOM 356 CG HIS A 101 14.947 11.593 5.625 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.781 12.104 6.900 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.697 12.605 4.741 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.484 13.418 6.796 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.414 13.739 5.486 1.00 1.00 N ATOM 0 H HIS A 101 16.645 7.957 4.954 1.00 1.00 H new ATOM 0 HA HIS A 101 17.235 10.835 4.457 1.00 1.00 H new ATOM 0 HB2 HIS A 101 14.874 9.894 4.339 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.018 9.504 6.042 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.716 12.534 3.663 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.329 14.097 7.621 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.191 14.660 5.109 1.00 1.00 H new ATOM 369 N LYS A 102 18.879 10.770 6.349 1.00 1.00 N ATOM 370 CA LYS A 102 19.911 10.847 7.420 1.00 1.00 C ATOM 371 C LYS A 102 19.373 11.145 8.833 1.00 1.00 C ATOM 372 O LYS A 102 19.749 10.457 9.776 1.00 1.00 O ATOM 373 CB LYS A 102 21.003 11.822 6.915 1.00 1.00 C ATOM 374 CG LYS A 102 22.424 11.525 7.433 1.00 1.00 C ATOM 375 CD LYS A 102 22.729 12.054 8.840 1.00 1.00 C ATOM 376 CE LYS A 102 22.802 13.594 8.841 1.00 1.00 C ATOM 377 NZ LYS A 102 23.293 14.133 10.139 1.00 1.00 N ATOM 0 H LYS A 102 19.183 11.246 5.500 1.00 1.00 H new ATOM 0 HA LYS A 102 20.342 9.860 7.584 1.00 1.00 H new ATOM 0 HB2 LYS A 102 21.016 11.798 5.825 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.729 12.836 7.208 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.578 10.446 7.426 1.00 1.00 H new ATOM 0 HG3 LYS A 102 23.145 11.954 6.737 1.00 1.00 H new ATOM 0 HD2 LYS A 102 21.957 11.721 9.534 1.00 1.00 H new ATOM 0 HD3 LYS A 102 23.674 11.640 9.192 1.00 1.00 H new ATOM 0 HE2 LYS A 102 23.462 13.925 8.039 1.00 1.00 H new ATOM 0 HE3 LYS A 102 21.814 14.003 8.630 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 23.310 15.172 10.099 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 22.660 13.826 10.904 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 24.253 13.778 10.321 1.00 1.00 H new ATOM 391 N THR A 103 18.417 12.064 8.979 1.00 1.00 N ATOM 392 CA THR A 103 17.755 12.375 10.271 1.00 1.00 C ATOM 393 C THR A 103 17.032 11.168 10.891 1.00 1.00 C ATOM 394 O THR A 103 17.114 10.950 12.095 1.00 1.00 O ATOM 395 CB THR A 103 16.741 13.526 10.087 1.00 1.00 C ATOM 396 OG1 THR A 103 17.291 14.549 9.281 1.00 1.00 O ATOM 397 CG2 THR A 103 16.263 14.154 11.392 1.00 1.00 C ATOM 0 H THR A 103 18.069 12.626 8.202 1.00 1.00 H new ATOM 0 HA THR A 103 18.551 12.667 10.956 1.00 1.00 H new ATOM 0 HB THR A 103 15.877 13.065 9.609 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.635 15.269 9.173 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.554 14.953 11.173 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.776 13.395 12.004 1.00 1.00 H new ATOM 0 HG23 THR A 103 17.116 14.564 11.933 1.00 1.00 H new ATOM 405 N LEU A 104 16.373 10.340 10.068 1.00 1.00 N ATOM 406 CA LEU A 104 15.712 9.107 10.516 1.00 1.00 C ATOM 407 C LEU A 104 16.770 8.069 10.907 1.00 1.00 C ATOM 408 O LEU A 104 16.645 7.437 11.947 1.00 1.00 O ATOM 409 CB LEU A 104 14.812 8.574 9.378 1.00 1.00 C ATOM 410 CG LEU A 104 13.957 7.352 9.763 1.00 1.00 C ATOM 411 CD1 LEU A 104 12.869 7.710 10.770 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.271 6.778 8.525 1.00 1.00 C ATOM 0 H LEU A 104 16.283 10.509 9.066 1.00 1.00 H new ATOM 0 HA LEU A 104 15.092 9.310 11.389 1.00 1.00 H new ATOM 0 HB2 LEU A 104 14.151 9.375 9.048 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.441 8.309 8.528 1.00 1.00 H new ATOM 0 HG LEU A 104 14.635 6.624 10.210 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.291 6.819 11.013 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.328 8.103 11.677 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.210 8.464 10.341 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.670 5.915 8.810 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.628 7.538 8.080 1.00 1.00 H new ATOM 0 HD23 LEU A 104 14.025 6.472 7.800 1.00 1.00 H new ATOM 424 N LYS A 105 17.842 7.926 10.115 1.00 1.00 N ATOM 425 CA LYS A 105 18.962 7.020 10.418 1.00 1.00 C ATOM 426 C LYS A 105 19.586 7.306 11.775 1.00 1.00 C ATOM 427 O LYS A 105 19.807 6.382 12.552 1.00 1.00 O ATOM 428 CB LYS A 105 20.019 7.117 9.308 1.00 1.00 C ATOM 429 CG LYS A 105 20.909 5.864 9.268 1.00 1.00 C ATOM 430 CD LYS A 105 21.959 5.962 8.149 1.00 1.00 C ATOM 431 CE LYS A 105 22.837 4.703 8.150 1.00 1.00 C ATOM 432 NZ LYS A 105 23.869 4.749 7.077 1.00 1.00 N ATOM 0 H LYS A 105 17.958 8.438 9.241 1.00 1.00 H new ATOM 0 HA LYS A 105 18.567 6.005 10.460 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.526 7.245 8.344 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.638 8.000 9.469 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.408 5.739 10.229 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.290 4.980 9.113 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.466 6.072 7.183 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.577 6.848 8.294 1.00 1.00 H new ATOM 0 HE2 LYS A 105 23.325 4.600 9.119 1.00 1.00 H new ATOM 0 HE3 LYS A 105 22.210 3.822 8.014 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 24.442 3.882 7.109 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 23.403 4.822 6.150 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 24.483 5.576 7.221 1.00 1.00 H new ATOM 446 N GLU A 106 19.782 8.586 12.093 1.00 1.00 N ATOM 447 CA GLU A 106 20.213 8.997 13.429 1.00 1.00 C ATOM 448 C GLU A 106 19.248 8.524 14.512 1.00 1.00 C ATOM 449 O GLU A 106 19.677 7.940 15.501 1.00 1.00 O ATOM 450 CB GLU A 106 20.383 10.521 13.524 1.00 1.00 C ATOM 451 CG GLU A 106 21.768 10.935 13.042 1.00 1.00 C ATOM 452 CD GLU A 106 21.968 12.453 13.200 1.00 1.00 C ATOM 453 OE1 GLU A 106 22.380 12.898 14.299 1.00 1.00 O ATOM 454 OE2 GLU A 106 21.740 13.204 12.220 1.00 1.00 O ATOM 0 H GLU A 106 19.648 9.359 11.441 1.00 1.00 H new ATOM 0 HA GLU A 106 21.180 8.522 13.597 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.620 11.016 12.924 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.238 10.845 14.554 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.530 10.402 13.610 1.00 1.00 H new ATOM 0 HG3 GLU A 106 21.894 10.653 11.997 1.00 1.00 H new ATOM 461 N TRP A 107 17.943 8.703 14.314 1.00 1.00 N ATOM 462 CA TRP A 107 16.933 8.251 15.275 1.00 1.00 C ATOM 463 C TRP A 107 16.945 6.723 15.455 1.00 1.00 C ATOM 464 O TRP A 107 16.896 6.245 16.590 1.00 1.00 O ATOM 465 CB TRP A 107 15.538 8.775 14.884 1.00 1.00 C ATOM 466 CG TRP A 107 15.342 10.269 14.854 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.273 11.218 15.123 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.124 11.013 14.515 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.725 12.475 14.991 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.410 12.408 14.606 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.805 10.660 14.142 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.456 13.395 14.334 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.825 11.647 13.901 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.151 13.015 13.992 1.00 1.00 C ATOM 0 H TRP A 107 17.556 9.162 13.489 1.00 1.00 H new ATOM 0 HA TRP A 107 17.189 8.673 16.247 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.296 8.384 13.896 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.813 8.354 15.580 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.297 11.017 15.401 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.232 13.344 15.158 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.544 9.617 14.040 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.723 14.440 14.387 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.818 11.352 13.645 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.399 13.766 13.799 1.00 1.00 H new ATOM 485 N LYS A 108 17.089 5.946 14.367 1.00 1.00 N ATOM 486 CA LYS A 108 17.201 4.471 14.409 1.00 1.00 C ATOM 487 C LYS A 108 18.441 4.045 15.199 1.00 1.00 C ATOM 488 O LYS A 108 18.358 3.142 16.025 1.00 1.00 O ATOM 489 CB LYS A 108 17.207 3.874 12.982 1.00 1.00 C ATOM 490 CG LYS A 108 15.896 4.147 12.223 1.00 1.00 C ATOM 491 CD LYS A 108 15.862 3.521 10.815 1.00 1.00 C ATOM 492 CE LYS A 108 14.940 2.293 10.811 1.00 1.00 C ATOM 493 NZ LYS A 108 14.925 1.575 9.502 1.00 1.00 N ATOM 0 H LYS A 108 17.132 6.326 13.421 1.00 1.00 H new ATOM 0 HA LYS A 108 16.325 4.077 14.925 1.00 1.00 H new ATOM 0 HB2 LYS A 108 18.042 4.292 12.420 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.371 2.798 13.043 1.00 1.00 H new ATOM 0 HG2 LYS A 108 15.060 3.759 12.805 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.752 5.224 12.137 1.00 1.00 H new ATOM 0 HD2 LYS A 108 15.509 4.254 10.090 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.868 3.232 10.512 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.260 1.604 11.593 1.00 1.00 H new ATOM 0 HE3 LYS A 108 13.926 2.607 11.058 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.199 0.830 9.523 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 14.709 2.248 8.739 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 15.857 1.146 9.331 1.00 1.00 H new ATOM 507 N ALA A 109 19.560 4.740 15.012 1.00 1.00 N ATOM 508 CA ALA A 109 20.804 4.488 15.744 1.00 1.00 C ATOM 509 C ALA A 109 20.709 4.868 17.240 1.00 1.00 C ATOM 510 O ALA A 109 21.251 4.164 18.097 1.00 1.00 O ATOM 511 CB ALA A 109 21.929 5.257 15.041 1.00 1.00 C ATOM 0 H ALA A 109 19.632 5.504 14.340 1.00 1.00 H new ATOM 0 HA ALA A 109 21.010 3.418 15.733 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.869 5.087 15.566 1.00 1.00 H new ATOM 0 HB2 ALA A 109 22.020 4.909 14.012 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.699 6.322 15.045 1.00 1.00 H new ATOM 517 N LYS A 110 20.011 5.969 17.553 1.00 1.00 N ATOM 518 CA LYS A 110 19.911 6.551 18.909 1.00 1.00 C ATOM 519 C LYS A 110 18.847 5.901 19.807 1.00 1.00 C ATOM 520 O LYS A 110 19.064 5.809 21.019 1.00 1.00 O ATOM 521 CB LYS A 110 19.658 8.063 18.793 1.00 1.00 C ATOM 522 CG LYS A 110 20.894 8.829 18.290 1.00 1.00 C ATOM 523 CD LYS A 110 20.536 10.285 17.952 1.00 1.00 C ATOM 524 CE LYS A 110 21.673 11.051 17.249 1.00 1.00 C ATOM 525 NZ LYS A 110 22.860 11.254 18.128 1.00 1.00 N ATOM 0 H LYS A 110 19.485 6.496 16.856 1.00 1.00 H new ATOM 0 HA LYS A 110 20.863 6.350 19.401 1.00 1.00 H new ATOM 0 HB2 LYS A 110 18.824 8.238 18.113 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.363 8.455 19.766 1.00 1.00 H new ATOM 0 HG2 LYS A 110 21.674 8.809 19.051 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.298 8.335 17.406 1.00 1.00 H new ATOM 0 HD2 LYS A 110 19.653 10.295 17.313 1.00 1.00 H new ATOM 0 HD3 LYS A 110 20.270 10.808 18.871 1.00 1.00 H new ATOM 0 HE2 LYS A 110 21.976 10.504 16.356 1.00 1.00 H new ATOM 0 HE3 LYS A 110 21.301 12.021 16.918 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 23.594 11.774 17.606 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 22.581 11.800 18.968 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 23.235 10.330 18.424 1.00 1.00 H new ATOM 539 N TRP A 111 17.737 5.420 19.236 1.00 1.00 N ATOM 540 CA TRP A 111 16.571 4.899 19.984 1.00 1.00 C ATOM 541 C TRP A 111 16.076 3.508 19.544 1.00 1.00 C ATOM 542 O TRP A 111 15.192 2.941 20.189 1.00 1.00 O ATOM 543 CB TRP A 111 15.442 5.942 19.946 1.00 1.00 C ATOM 544 CG TRP A 111 15.788 7.203 20.684 1.00 1.00 C ATOM 545 CD1 TRP A 111 15.895 7.307 22.030 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.181 8.508 20.160 1.00 1.00 C ATOM 547 NE1 TRP A 111 16.332 8.573 22.370 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.556 9.346 21.254 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.293 9.055 18.866 1.00 1.00 C ATOM 550 CZ2 TRP A 111 17.038 10.651 21.068 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.808 10.352 18.669 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.174 11.153 19.764 1.00 1.00 C ATOM 0 H TRP A 111 17.615 5.378 18.224 1.00 1.00 H new ATOM 0 HA TRP A 111 16.907 4.739 21.008 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.213 6.185 18.908 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.540 5.510 20.378 1.00 1.00 H new ATOM 0 HD1 TRP A 111 15.672 6.518 22.733 1.00 1.00 H new ATOM 0 HE1 TRP A 111 16.471 8.894 23.328 1.00 1.00 H new ATOM 0 HE3 TRP A 111 15.980 8.472 18.013 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 17.301 11.262 21.919 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 16.923 10.734 17.666 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.558 12.150 19.603 1.00 1.00 H new ATOM 563 N GLY A 112 16.666 2.931 18.494 1.00 1.00 N ATOM 564 CA GLY A 112 16.402 1.569 18.016 1.00 1.00 C ATOM 565 C GLY A 112 15.531 1.564 16.753 1.00 1.00 C ATOM 566 O GLY A 112 14.469 2.189 16.749 1.00 1.00 O ATOM 0 H GLY A 112 17.366 3.416 17.932 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.347 1.068 17.807 1.00 1.00 H new ATOM 0 HA3 GLY A 112 15.906 0.999 18.801 1.00 1.00 H new ATOM 570 N PRO A 113 15.914 0.842 15.682 1.00 1.00 N ATOM 571 CA PRO A 113 15.164 0.834 14.427 1.00 1.00 C ATOM 572 C PRO A 113 13.739 0.292 14.570 1.00 1.00 C ATOM 573 O PRO A 113 12.827 0.818 13.939 1.00 1.00 O ATOM 574 CB PRO A 113 16.000 0.014 13.439 1.00 1.00 C ATOM 575 CG PRO A 113 16.974 -0.771 14.306 1.00 1.00 C ATOM 576 CD PRO A 113 17.149 0.086 15.546 1.00 1.00 C ATOM 0 HA PRO A 113 15.016 1.854 14.073 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.372 -0.652 12.848 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.528 0.660 12.737 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.579 -1.756 14.556 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.924 -0.929 13.794 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.329 -0.532 16.426 1.00 1.00 H new ATOM 0 HD3 PRO A 113 18.006 0.752 15.444 1.00 1.00 H new ATOM 584 N GLU A 114 13.518 -0.706 15.432 1.00 1.00 N ATOM 585 CA GLU A 114 12.190 -1.283 15.663 1.00 1.00 C ATOM 586 C GLU A 114 11.248 -0.293 16.362 1.00 1.00 C ATOM 587 O GLU A 114 10.078 -0.161 15.992 1.00 1.00 O ATOM 588 CB GLU A 114 12.314 -2.573 16.492 1.00 1.00 C ATOM 589 CG GLU A 114 13.018 -3.702 15.729 1.00 1.00 C ATOM 590 CD GLU A 114 13.047 -5.000 16.563 1.00 1.00 C ATOM 591 OE1 GLU A 114 14.016 -5.212 17.331 1.00 1.00 O ATOM 592 OE2 GLU A 114 12.104 -5.822 16.452 1.00 1.00 O ATOM 0 H GLU A 114 14.256 -1.137 15.990 1.00 1.00 H new ATOM 0 HA GLU A 114 11.757 -1.515 14.690 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.866 -2.360 17.408 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.320 -2.906 16.789 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.504 -3.884 14.785 1.00 1.00 H new ATOM 0 HG3 GLU A 114 14.036 -3.400 15.484 1.00 1.00 H new ATOM 599 N ALA A 115 11.776 0.457 17.336 1.00 1.00 N ATOM 600 CA ALA A 115 11.045 1.527 18.014 1.00 1.00 C ATOM 601 C ALA A 115 10.690 2.663 17.039 1.00 1.00 C ATOM 602 O ALA A 115 9.530 3.059 16.935 1.00 1.00 O ATOM 603 CB ALA A 115 11.895 2.042 19.180 1.00 1.00 C ATOM 0 H ALA A 115 12.730 0.335 17.676 1.00 1.00 H new ATOM 0 HA ALA A 115 10.103 1.135 18.398 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.361 2.841 19.694 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.088 1.227 19.877 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.842 2.425 18.799 1.00 1.00 H new ATOM 609 N VAL A 116 11.669 3.135 16.264 1.00 1.00 N ATOM 610 CA VAL A 116 11.458 4.195 15.271 1.00 1.00 C ATOM 611 C VAL A 116 10.486 3.768 14.168 1.00 1.00 C ATOM 612 O VAL A 116 9.622 4.548 13.785 1.00 1.00 O ATOM 613 CB VAL A 116 12.805 4.654 14.697 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.645 5.682 13.573 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.663 5.299 15.793 1.00 1.00 C ATOM 0 H VAL A 116 12.630 2.795 16.306 1.00 1.00 H new ATOM 0 HA VAL A 116 10.992 5.042 15.775 1.00 1.00 H new ATOM 0 HB VAL A 116 13.282 3.760 14.297 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.628 5.973 13.203 1.00 1.00 H new ATOM 0 HG12 VAL A 116 12.066 5.245 12.760 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.127 6.561 13.955 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.615 5.619 15.369 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.140 6.163 16.203 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.845 4.574 16.587 1.00 1.00 H new ATOM 625 N GLU A 117 10.543 2.529 13.672 1.00 1.00 N ATOM 626 CA GLU A 117 9.553 2.029 12.706 1.00 1.00 C ATOM 627 C GLU A 117 8.145 1.914 13.323 1.00 1.00 C ATOM 628 O GLU A 117 7.153 2.036 12.606 1.00 1.00 O ATOM 629 CB GLU A 117 10.019 0.695 12.098 1.00 1.00 C ATOM 630 CG GLU A 117 11.134 0.930 11.065 1.00 1.00 C ATOM 631 CD GLU A 117 11.763 -0.363 10.501 1.00 1.00 C ATOM 632 OE1 GLU A 117 11.118 -1.441 10.506 1.00 1.00 O ATOM 633 OE2 GLU A 117 12.914 -0.284 9.999 1.00 1.00 O ATOM 0 H GLU A 117 11.263 1.851 13.922 1.00 1.00 H new ATOM 0 HA GLU A 117 9.477 2.761 11.902 1.00 1.00 H new ATOM 0 HB2 GLU A 117 10.380 0.036 12.887 1.00 1.00 H new ATOM 0 HB3 GLU A 117 9.177 0.192 11.623 1.00 1.00 H new ATOM 0 HG2 GLU A 117 10.730 1.514 10.238 1.00 1.00 H new ATOM 0 HG3 GLU A 117 11.919 1.531 11.525 1.00 1.00 H new ATOM 640 N SER A 118 8.038 1.756 14.646 1.00 1.00 N ATOM 641 CA SER A 118 6.762 1.855 15.370 1.00 1.00 C ATOM 642 C SER A 118 6.252 3.311 15.485 1.00 1.00 C ATOM 643 O SER A 118 5.038 3.539 15.536 1.00 1.00 O ATOM 644 CB SER A 118 6.864 1.188 16.742 1.00 1.00 C ATOM 645 OG SER A 118 5.586 1.062 17.351 1.00 1.00 O ATOM 0 H SER A 118 8.836 1.555 15.249 1.00 1.00 H new ATOM 0 HA SER A 118 6.019 1.317 14.781 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.318 0.203 16.637 1.00 1.00 H new ATOM 0 HB3 SER A 118 7.520 1.774 17.386 1.00 1.00 H new ATOM 0 HG SER A 118 5.682 0.631 18.226 1.00 1.00 H new ATOM 651 N TRP A 119 7.144 4.317 15.440 1.00 1.00 N ATOM 652 CA TRP A 119 6.765 5.742 15.351 1.00 1.00 C ATOM 653 C TRP A 119 6.159 6.117 13.983 1.00 1.00 C ATOM 654 O TRP A 119 5.550 7.183 13.864 1.00 1.00 O ATOM 655 CB TRP A 119 7.964 6.678 15.616 1.00 1.00 C ATOM 656 CG TRP A 119 8.788 6.511 16.861 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.453 5.788 17.955 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.090 7.113 17.172 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.468 5.847 18.888 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.505 6.643 18.455 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.971 8.000 16.507 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.731 6.999 19.031 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.175 8.418 17.110 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.566 7.908 18.359 1.00 1.00 C ATOM 0 H TRP A 119 8.152 4.166 15.464 1.00 1.00 H new ATOM 0 HA TRP A 119 6.009 5.878 16.124 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.640 6.587 14.766 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.584 7.700 15.614 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.528 5.245 18.079 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.452 5.362 19.785 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.717 8.362 15.522 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 12.031 6.580 19.980 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.803 9.138 16.606 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.503 8.213 18.801 1.00 1.00 H new ATOM 675 N ALA A 120 6.337 5.283 12.950 1.00 1.00 N ATOM 676 CA ALA A 120 5.872 5.578 11.593 1.00 1.00 C ATOM 677 C ALA A 120 4.337 5.707 11.475 1.00 1.00 C ATOM 678 O ALA A 120 3.580 4.944 12.082 1.00 1.00 O ATOM 679 CB ALA A 120 6.381 4.514 10.611 1.00 1.00 C ATOM 0 H ALA A 120 6.809 4.383 13.035 1.00 1.00 H new ATOM 0 HA ALA A 120 6.286 6.554 11.340 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.027 4.747 9.607 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.471 4.504 10.618 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.007 3.535 10.909 1.00 1.00 H new ATOM 685 N THR A 121 3.883 6.610 10.600 1.00 1.00 N ATOM 686 CA THR A 121 2.482 6.780 10.171 1.00 1.00 C ATOM 687 C THR A 121 2.406 7.047 8.674 1.00 1.00 C ATOM 688 O THR A 121 2.936 8.035 8.168 1.00 1.00 O ATOM 689 CB THR A 121 1.762 7.919 10.922 1.00 1.00 C ATOM 690 OG1 THR A 121 2.615 8.992 11.280 1.00 1.00 O ATOM 691 CG2 THR A 121 1.096 7.437 12.204 1.00 1.00 C ATOM 0 H THR A 121 4.509 7.276 10.147 1.00 1.00 H new ATOM 0 HA THR A 121 1.975 5.846 10.412 1.00 1.00 H new ATOM 0 HB THR A 121 1.018 8.269 10.206 1.00 1.00 H new ATOM 0 HG1 THR A 121 2.492 9.205 12.229 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.603 8.276 12.696 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.358 6.672 11.965 1.00 1.00 H new ATOM 0 HG23 THR A 121 1.850 7.018 12.870 1.00 1.00 H new ATOM 699 N LEU A 122 1.750 6.143 7.950 1.00 1.00 N ATOM 700 CA LEU A 122 1.441 6.300 6.528 1.00 1.00 C ATOM 701 C LEU A 122 0.497 7.492 6.310 1.00 1.00 C ATOM 702 O LEU A 122 -0.539 7.590 6.971 1.00 1.00 O ATOM 703 CB LEU A 122 0.797 4.988 6.041 1.00 1.00 C ATOM 704 CG LEU A 122 1.791 3.821 5.915 1.00 1.00 C ATOM 705 CD1 LEU A 122 1.036 2.501 5.768 1.00 1.00 C ATOM 706 CD2 LEU A 122 2.684 3.987 4.680 1.00 1.00 C ATOM 0 H LEU A 122 1.411 5.264 8.341 1.00 1.00 H new ATOM 0 HA LEU A 122 2.349 6.502 5.960 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.003 4.705 6.732 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.329 5.161 5.072 1.00 1.00 H new ATOM 0 HG LEU A 122 2.404 3.818 6.816 1.00 1.00 H new ATOM 0 HD11 LEU A 122 1.749 1.682 5.680 1.00 1.00 H new ATOM 0 HD12 LEU A 122 0.407 2.342 6.644 1.00 1.00 H new ATOM 0 HD13 LEU A 122 0.412 2.536 4.875 1.00 1.00 H new ATOM 0 HD21 LEU A 122 3.377 3.148 4.616 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.064 4.015 3.784 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.247 4.917 4.760 1.00 1.00 H new ATOM 718 N LEU A 123 0.828 8.372 5.356 1.00 1.00 N ATOM 719 CA LEU A 123 0.012 9.542 4.997 1.00 1.00 C ATOM 720 C LEU A 123 -0.840 9.280 3.738 1.00 1.00 C ATOM 721 O LEU A 123 -0.919 10.098 2.818 1.00 1.00 O ATOM 722 CB LEU A 123 0.889 10.804 4.883 1.00 1.00 C ATOM 723 CG LEU A 123 1.726 11.188 6.123 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.289 12.592 5.910 1.00 1.00 C ATOM 725 CD2 LEU A 123 0.911 11.204 7.418 1.00 1.00 C ATOM 0 H LEU A 123 1.682 8.291 4.804 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.700 9.724 5.802 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.570 10.669 4.043 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.242 11.646 4.637 1.00 1.00 H new ATOM 0 HG LEU A 123 2.507 10.435 6.229 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.884 12.881 6.777 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.917 12.601 5.019 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.468 13.298 5.782 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.557 11.481 8.251 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.102 11.929 7.330 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.493 10.213 7.597 1.00 1.00 H new