USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=8 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= 1.91 K(o=2.3,f=-3.1!) USER MOD Set 1.2: A 89 HIS : no HE2:sc= 0.415 K(o=2.3,f=-3!) USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 GLN : amide:sc= 1.1 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 152:sc= 1.22 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.336 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=-0.5) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0.00852 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ -172:sc= 1.22 (180deg=1.18) 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 Single : A 121 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 82 4.117 8.163 1.587 1.00 1.00 N ATOM 58 CA VAL A 82 4.920 8.868 2.603 1.00 1.00 C ATOM 59 C VAL A 82 4.689 8.267 3.991 1.00 1.00 C ATOM 60 O VAL A 82 3.548 8.005 4.370 1.00 1.00 O ATOM 61 CB VAL A 82 4.546 10.371 2.626 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.226 11.153 3.761 1.00 1.00 C ATOM 63 CG2 VAL A 82 4.940 11.035 1.302 1.00 1.00 C ATOM 0 HA VAL A 82 5.972 8.756 2.341 1.00 1.00 H new ATOM 0 HB VAL A 82 3.468 10.403 2.787 1.00 1.00 H new ATOM 0 HG11 VAL A 82 4.919 12.198 3.717 1.00 1.00 H new ATOM 0 HG12 VAL A 82 4.933 10.729 4.721 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.308 11.087 3.650 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.672 12.091 1.331 1.00 1.00 H new ATOM 0 HG22 VAL A 82 6.015 10.937 1.152 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.413 10.549 0.480 1.00 1.00 H new ATOM 73 N LYS A 83 5.765 8.129 4.769 1.00 1.00 N ATOM 74 CA LYS A 83 5.746 7.796 6.196 1.00 1.00 C ATOM 75 C LYS A 83 6.199 9.024 6.985 1.00 1.00 C ATOM 76 O LYS A 83 7.296 9.545 6.779 1.00 1.00 O ATOM 77 CB LYS A 83 6.663 6.598 6.508 1.00 1.00 C ATOM 78 CG LYS A 83 6.016 5.253 6.157 1.00 1.00 C ATOM 79 CD LYS A 83 6.958 4.086 6.507 1.00 1.00 C ATOM 80 CE LYS A 83 6.204 2.749 6.460 1.00 1.00 C ATOM 81 NZ LYS A 83 7.119 1.589 6.678 1.00 1.00 N ATOM 0 H LYS A 83 6.711 8.251 4.408 1.00 1.00 H new ATOM 0 HA LYS A 83 4.733 7.513 6.482 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.595 6.704 5.953 1.00 1.00 H new ATOM 0 HB3 LYS A 83 6.920 6.608 7.567 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.077 5.143 6.699 1.00 1.00 H new ATOM 0 HG3 LYS A 83 5.776 5.226 5.094 1.00 1.00 H new ATOM 0 HD2 LYS A 83 7.793 4.063 5.807 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.379 4.237 7.501 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.424 2.745 7.221 1.00 1.00 H new ATOM 0 HE3 LYS A 83 5.708 2.645 5.495 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 6.573 0.704 6.639 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 7.849 1.578 5.937 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 7.573 1.675 7.610 1.00 1.00 H new ATOM 95 N GLN A 84 5.328 9.499 7.865 1.00 1.00 N ATOM 96 CA GLN A 84 5.636 10.507 8.874 1.00 1.00 C ATOM 97 C GLN A 84 6.197 9.782 10.104 1.00 1.00 C ATOM 98 O GLN A 84 5.821 8.644 10.386 1.00 1.00 O ATOM 99 CB GLN A 84 4.349 11.287 9.190 1.00 1.00 C ATOM 100 CG GLN A 84 4.550 12.464 10.153 1.00 1.00 C ATOM 101 CD GLN A 84 3.241 13.213 10.400 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.490 12.905 11.317 1.00 1.00 O ATOM 103 NE2 GLN A 84 2.900 14.208 9.607 1.00 1.00 N ATOM 0 H GLN A 84 4.358 9.185 7.899 1.00 1.00 H new ATOM 0 HA GLN A 84 6.381 11.224 8.529 1.00 1.00 H new ATOM 0 HB2 GLN A 84 3.926 11.662 8.258 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.618 10.602 9.619 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.945 12.097 11.100 1.00 1.00 H new ATOM 0 HG3 GLN A 84 5.291 13.150 9.742 1.00 1.00 H new ATOM 0 HE21 GLN A 84 3.512 14.480 8.838 1.00 1.00 H new ATOM 0 HE22 GLN A 84 2.024 14.707 9.762 1.00 1.00 H new ATOM 112 N TYR A 85 7.090 10.439 10.836 1.00 1.00 N ATOM 113 CA TYR A 85 7.664 9.954 12.095 1.00 1.00 C ATOM 114 C TYR A 85 7.700 11.105 13.099 1.00 1.00 C ATOM 115 O TYR A 85 7.923 12.253 12.704 1.00 1.00 O ATOM 116 CB TYR A 85 9.095 9.437 11.864 1.00 1.00 C ATOM 117 CG TYR A 85 9.258 8.217 10.979 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.271 8.346 9.575 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.491 6.958 11.563 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.504 7.219 8.762 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.742 5.833 10.756 1.00 1.00 C ATOM 122 CZ TYR A 85 9.741 5.958 9.351 1.00 1.00 C ATOM 123 OH TYR A 85 9.988 4.861 8.581 1.00 1.00 O ATOM 0 H TYR A 85 7.449 11.354 10.564 1.00 1.00 H new ATOM 0 HA TYR A 85 7.051 9.138 12.478 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.681 10.248 11.432 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.533 9.210 12.836 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.102 9.311 9.121 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.477 6.855 12.638 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.501 7.320 7.687 1.00 1.00 H new ATOM 0 HE2 TYR A 85 9.935 4.874 11.212 1.00 1.00 H new ATOM 0 HH TYR A 85 10.129 4.081 9.158 1.00 1.00 H new ATOM 133 N LYS A 86 7.554 10.800 14.394 1.00 1.00 N ATOM 134 CA LYS A 86 7.650 11.763 15.504 1.00 1.00 C ATOM 135 C LYS A 86 8.605 11.227 16.571 1.00 1.00 C ATOM 136 O LYS A 86 8.552 10.046 16.901 1.00 1.00 O ATOM 137 CB LYS A 86 6.243 12.017 16.075 1.00 1.00 C ATOM 138 CG LYS A 86 6.216 13.060 17.206 1.00 1.00 C ATOM 139 CD LYS A 86 4.775 13.361 17.640 1.00 1.00 C ATOM 140 CE LYS A 86 4.761 14.416 18.756 1.00 1.00 C ATOM 141 NZ LYS A 86 3.370 14.731 19.196 1.00 1.00 N ATOM 0 H LYS A 86 7.360 9.850 14.710 1.00 1.00 H new ATOM 0 HA LYS A 86 8.051 12.712 15.148 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.588 12.350 15.270 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.837 11.077 16.449 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.787 12.693 18.058 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.698 13.978 16.871 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.198 13.718 16.786 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.295 12.447 17.989 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.339 14.055 19.606 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.247 15.326 18.404 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.398 15.447 19.950 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 2.826 15.099 18.390 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 2.916 13.867 19.555 1.00 1.00 H new ATOM 155 N ASN A 87 9.434 12.105 17.135 1.00 1.00 N ATOM 156 CA ASN A 87 10.436 11.769 18.150 1.00 1.00 C ATOM 157 C ASN A 87 10.108 12.452 19.492 1.00 1.00 C ATOM 158 O ASN A 87 10.558 13.572 19.737 1.00 1.00 O ATOM 159 CB ASN A 87 11.838 12.116 17.623 1.00 1.00 C ATOM 160 CG ASN A 87 12.949 11.604 18.526 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.731 11.077 19.612 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.178 11.705 18.091 1.00 1.00 N ATOM 0 H ASN A 87 9.428 13.096 16.893 1.00 1.00 H new ATOM 0 HA ASN A 87 10.418 10.697 18.347 1.00 1.00 H new ATOM 0 HB2 ASN A 87 11.962 11.693 16.626 1.00 1.00 H new ATOM 0 HB3 ASN A 87 11.926 13.198 17.523 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.949 11.347 18.654 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.365 12.142 17.189 1.00 1.00 H new ATOM 169 N PRO A 88 9.342 11.807 20.393 1.00 1.00 N ATOM 170 CA PRO A 88 8.916 12.409 21.665 1.00 1.00 C ATOM 171 C PRO A 88 10.061 12.794 22.629 1.00 1.00 C ATOM 172 O PRO A 88 9.826 13.558 23.568 1.00 1.00 O ATOM 173 CB PRO A 88 7.930 11.406 22.286 1.00 1.00 C ATOM 174 CG PRO A 88 8.270 10.074 21.621 1.00 1.00 C ATOM 175 CD PRO A 88 8.728 10.491 20.225 1.00 1.00 C ATOM 0 HA PRO A 88 8.453 13.376 21.472 1.00 1.00 H new ATOM 0 HB2 PRO A 88 8.049 11.351 23.368 1.00 1.00 H new ATOM 0 HB3 PRO A 88 6.897 11.694 22.093 1.00 1.00 H new ATOM 0 HG2 PRO A 88 9.054 9.543 22.161 1.00 1.00 H new ATOM 0 HG3 PRO A 88 7.406 9.411 21.580 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.440 9.775 19.815 1.00 1.00 H new ATOM 0 HD3 PRO A 88 7.887 10.536 19.533 1.00 1.00 H new ATOM 183 N HIS A 89 11.301 12.338 22.386 1.00 1.00 N ATOM 184 CA HIS A 89 12.500 12.780 23.125 1.00 1.00 C ATOM 185 C HIS A 89 12.846 14.266 22.909 1.00 1.00 C ATOM 186 O HIS A 89 13.429 14.889 23.797 1.00 1.00 O ATOM 187 CB HIS A 89 13.703 11.891 22.758 1.00 1.00 C ATOM 188 CG HIS A 89 13.423 10.422 22.952 1.00 1.00 C ATOM 189 ND1 HIS A 89 13.095 9.520 21.955 1.00 1.00 N ATOM 190 CD2 HIS A 89 13.389 9.765 24.149 1.00 1.00 C ATOM 191 CE1 HIS A 89 12.855 8.329 22.541 1.00 1.00 C ATOM 192 NE2 HIS A 89 13.033 8.454 23.875 1.00 1.00 N ATOM 0 H HIS A 89 11.503 11.646 21.665 1.00 1.00 H new ATOM 0 HA HIS A 89 12.267 12.674 24.185 1.00 1.00 H new ATOM 0 HB2 HIS A 89 13.978 12.070 21.718 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.560 12.177 23.368 1.00 1.00 H new ATOM 0 HD1 HIS A 89 13.044 9.720 20.956 1.00 1.00 H new ATOM 0 HD2 HIS A 89 13.599 10.186 25.121 1.00 1.00 H new ATOM 0 HE1 HIS A 89 12.567 7.423 22.028 1.00 1.00 H new ATOM 201 N THR A 90 12.472 14.833 21.756 1.00 1.00 N ATOM 202 CA THR A 90 12.762 16.231 21.364 1.00 1.00 C ATOM 203 C THR A 90 11.521 17.018 20.918 1.00 1.00 C ATOM 204 O THR A 90 11.545 18.251 20.912 1.00 1.00 O ATOM 205 CB THR A 90 13.785 16.269 20.217 1.00 1.00 C ATOM 206 OG1 THR A 90 13.235 15.683 19.061 1.00 1.00 O ATOM 207 CG2 THR A 90 15.066 15.499 20.539 1.00 1.00 C ATOM 0 H THR A 90 11.945 14.325 21.046 1.00 1.00 H new ATOM 0 HA THR A 90 13.156 16.705 22.263 1.00 1.00 H new ATOM 0 HB THR A 90 14.028 17.321 20.066 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.652 16.075 18.265 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.750 15.561 19.693 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.539 15.932 21.421 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.823 14.454 20.733 1.00 1.00 H new ATOM 215 N GLY A 91 10.438 16.324 20.548 1.00 1.00 N ATOM 216 CA GLY A 91 9.219 16.905 19.971 1.00 1.00 C ATOM 217 C GLY A 91 9.238 16.989 18.437 1.00 1.00 C ATOM 218 O GLY A 91 8.264 17.447 17.840 1.00 1.00 O ATOM 0 H GLY A 91 10.384 15.310 20.645 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.361 16.309 20.282 1.00 1.00 H new ATOM 0 HA3 GLY A 91 9.077 17.906 20.379 1.00 1.00 H new ATOM 222 N GLU A 92 10.331 16.568 17.790 1.00 1.00 N ATOM 223 CA GLU A 92 10.490 16.599 16.330 1.00 1.00 C ATOM 224 C GLU A 92 9.508 15.728 15.545 1.00 1.00 C ATOM 225 O GLU A 92 9.080 14.669 15.999 1.00 1.00 O ATOM 226 CB GLU A 92 11.904 16.131 15.961 1.00 1.00 C ATOM 227 CG GLU A 92 12.815 17.328 15.750 1.00 1.00 C ATOM 228 CD GLU A 92 14.300 16.935 15.865 1.00 1.00 C ATOM 229 OE1 GLU A 92 14.737 16.537 16.974 1.00 1.00 O ATOM 230 OE2 GLU A 92 15.041 17.048 14.858 1.00 1.00 O ATOM 0 H GLU A 92 11.145 16.189 18.274 1.00 1.00 H new ATOM 0 HA GLU A 92 10.292 17.634 16.052 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.303 15.496 16.752 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.870 15.527 15.055 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.627 17.761 14.767 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.583 18.097 16.487 1.00 1.00 H new ATOM 237 N VAL A 93 9.266 16.137 14.295 1.00 1.00 N ATOM 238 CA VAL A 93 8.516 15.412 13.267 1.00 1.00 C ATOM 239 C VAL A 93 9.263 15.503 11.930 1.00 1.00 C ATOM 240 O VAL A 93 9.795 16.560 11.585 1.00 1.00 O ATOM 241 CB VAL A 93 7.118 16.033 13.112 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.224 15.244 12.143 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.394 16.141 14.456 1.00 1.00 C ATOM 0 H VAL A 93 9.609 17.036 13.955 1.00 1.00 H new ATOM 0 HA VAL A 93 8.418 14.367 13.562 1.00 1.00 H new ATOM 0 HB VAL A 93 7.289 17.029 12.703 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.249 15.727 12.072 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.689 15.219 11.158 1.00 1.00 H new ATOM 0 HG13 VAL A 93 6.098 14.226 12.511 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.410 16.585 14.305 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.281 15.147 14.889 1.00 1.00 H new ATOM 0 HG23 VAL A 93 6.974 16.768 15.133 1.00 1.00 H new ATOM 253 N ILE A 94 9.263 14.409 11.165 1.00 1.00 N ATOM 254 CA ILE A 94 9.822 14.305 9.811 1.00 1.00 C ATOM 255 C ILE A 94 8.908 13.458 8.919 1.00 1.00 C ATOM 256 O ILE A 94 8.079 12.688 9.398 1.00 1.00 O ATOM 257 CB ILE A 94 11.260 13.720 9.813 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.311 12.309 10.439 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.238 14.702 10.474 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.690 11.637 10.426 1.00 1.00 C ATOM 0 H ILE A 94 8.855 13.531 11.485 1.00 1.00 H new ATOM 0 HA ILE A 94 9.882 15.316 9.409 1.00 1.00 H new ATOM 0 HB ILE A 94 11.578 13.593 8.778 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.966 12.374 11.471 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.607 11.668 9.908 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.241 14.276 10.467 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.239 15.642 9.922 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.929 14.886 11.503 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.619 10.652 10.887 1.00 1.00 H new ATOM 0 HD12 ILE A 94 13.034 11.532 9.397 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.398 12.249 10.984 1.00 1.00 H new ATOM 272 N GLU A 95 9.113 13.568 7.614 1.00 1.00 N ATOM 273 CA GLU A 95 8.408 12.826 6.558 1.00 1.00 C ATOM 274 C GLU A 95 9.371 12.397 5.440 1.00 1.00 C ATOM 275 O GLU A 95 10.227 13.172 5.008 1.00 1.00 O ATOM 276 CB GLU A 95 7.283 13.695 5.969 1.00 1.00 C ATOM 277 CG GLU A 95 6.049 13.731 6.875 1.00 1.00 C ATOM 278 CD GLU A 95 4.996 14.776 6.455 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.902 15.142 5.259 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.241 15.227 7.351 1.00 1.00 O ATOM 0 H GLU A 95 9.810 14.209 7.235 1.00 1.00 H new ATOM 0 HA GLU A 95 7.982 11.927 7.004 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.651 14.710 5.818 1.00 1.00 H new ATOM 0 HB3 GLU A 95 7.002 13.308 4.989 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.585 12.744 6.880 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.366 13.940 7.897 1.00 1.00 H new ATOM 287 N THR A 96 9.213 11.160 4.962 1.00 1.00 N ATOM 288 CA THR A 96 9.991 10.569 3.854 1.00 1.00 C ATOM 289 C THR A 96 9.162 9.511 3.110 1.00 1.00 C ATOM 290 O THR A 96 8.207 8.968 3.661 1.00 1.00 O ATOM 291 CB THR A 96 11.322 9.994 4.390 1.00 1.00 C ATOM 292 OG1 THR A 96 11.951 9.220 3.389 1.00 1.00 O ATOM 293 CG2 THR A 96 11.179 9.089 5.616 1.00 1.00 C ATOM 0 H THR A 96 8.520 10.516 5.343 1.00 1.00 H new ATOM 0 HA THR A 96 10.233 11.348 3.131 1.00 1.00 H new ATOM 0 HB THR A 96 11.903 10.869 4.680 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.794 8.860 3.735 1.00 1.00 H new ATOM 0 HG21 THR A 96 12.163 8.732 5.922 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.727 9.652 6.433 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.545 8.238 5.368 1.00 1.00 H new ATOM 301 N LYS A 97 9.519 9.187 1.861 1.00 1.00 N ATOM 302 CA LYS A 97 8.933 8.066 1.090 1.00 1.00 C ATOM 303 C LYS A 97 9.629 6.715 1.349 1.00 1.00 C ATOM 304 O LYS A 97 9.199 5.697 0.804 1.00 1.00 O ATOM 305 CB LYS A 97 8.929 8.419 -0.411 1.00 1.00 C ATOM 306 CG LYS A 97 7.953 9.568 -0.709 1.00 1.00 C ATOM 307 CD LYS A 97 7.823 9.889 -2.208 1.00 1.00 C ATOM 308 CE LYS A 97 9.125 10.449 -2.807 1.00 1.00 C ATOM 309 NZ LYS A 97 8.952 10.838 -4.235 1.00 1.00 N ATOM 0 H LYS A 97 10.233 9.699 1.343 1.00 1.00 H new ATOM 0 HA LYS A 97 7.908 7.933 1.436 1.00 1.00 H new ATOM 0 HB2 LYS A 97 9.934 8.702 -0.723 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.650 7.541 -0.993 1.00 1.00 H new ATOM 0 HG2 LYS A 97 6.970 9.311 -0.314 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.285 10.462 -0.181 1.00 1.00 H new ATOM 0 HD2 LYS A 97 7.539 8.985 -2.746 1.00 1.00 H new ATOM 0 HD3 LYS A 97 7.020 10.612 -2.353 1.00 1.00 H new ATOM 0 HE2 LYS A 97 9.448 11.316 -2.230 1.00 1.00 H new ATOM 0 HE3 LYS A 97 9.914 9.701 -2.727 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 9.850 11.211 -4.604 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 8.668 10.005 -4.790 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 8.217 11.570 -4.309 1.00 1.00 H new ATOM 323 N GLY A 98 10.694 6.698 2.163 1.00 1.00 N ATOM 324 CA GLY A 98 11.446 5.492 2.552 1.00 1.00 C ATOM 325 C GLY A 98 12.917 5.469 2.105 1.00 1.00 C ATOM 326 O GLY A 98 13.602 4.471 2.329 1.00 1.00 O ATOM 0 H GLY A 98 11.069 7.549 2.583 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.410 5.395 3.637 1.00 1.00 H new ATOM 0 HA3 GLY A 98 10.942 4.619 2.137 1.00 1.00 H new ATOM 330 N GLY A 99 13.404 6.539 1.461 1.00 1.00 N ATOM 331 CA GLY A 99 14.801 6.684 1.027 1.00 1.00 C ATOM 332 C GLY A 99 15.781 6.969 2.177 1.00 1.00 C ATOM 333 O GLY A 99 15.391 7.080 3.342 1.00 1.00 O ATOM 0 H GLY A 99 12.826 7.345 1.222 1.00 1.00 H new ATOM 0 HA2 GLY A 99 15.110 5.772 0.516 1.00 1.00 H new ATOM 0 HA3 GLY A 99 14.864 7.493 0.299 1.00 1.00 H new ATOM 337 N ASN A 100 17.070 7.093 1.845 1.00 1.00 N ATOM 338 CA ASN A 100 18.153 7.409 2.789 1.00 1.00 C ATOM 339 C ASN A 100 18.038 8.843 3.359 1.00 1.00 C ATOM 340 O ASN A 100 18.672 9.781 2.867 1.00 1.00 O ATOM 341 CB ASN A 100 19.505 7.146 2.092 1.00 1.00 C ATOM 342 CG ASN A 100 20.708 7.349 3.009 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.624 7.276 4.229 1.00 1.00 O ATOM 344 ND2 ASN A 100 21.871 7.608 2.452 1.00 1.00 N ATOM 0 H ASN A 100 17.400 6.974 0.887 1.00 1.00 H new ATOM 0 HA ASN A 100 18.075 6.758 3.660 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.516 6.125 1.710 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.597 7.809 1.232 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.696 7.747 3.035 1.00 1.00 H new ATOM 0 HD22 ASN A 100 21.948 7.670 1.437 1.00 1.00 H new ATOM 351 N HIS A 101 17.221 9.009 4.409 1.00 1.00 N ATOM 352 CA HIS A 101 16.943 10.289 5.084 1.00 1.00 C ATOM 353 C HIS A 101 17.713 10.355 6.409 1.00 1.00 C ATOM 354 O HIS A 101 17.221 9.874 7.427 1.00 1.00 O ATOM 355 CB HIS A 101 15.413 10.437 5.244 1.00 1.00 C ATOM 356 CG HIS A 101 14.995 11.832 5.644 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.860 12.314 6.935 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.726 12.867 4.789 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.568 13.632 6.869 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.464 13.983 5.570 1.00 1.00 N ATOM 0 H HIS A 101 16.716 8.228 4.828 1.00 1.00 H new ATOM 0 HA HIS A 101 17.291 11.136 4.493 1.00 1.00 H new ATOM 0 HB2 HIS A 101 14.928 10.173 4.304 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.061 9.729 5.994 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.719 12.823 3.710 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.440 14.293 7.713 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.232 14.913 5.221 1.00 1.00 H new ATOM 369 N LYS A 102 18.915 10.948 6.418 1.00 1.00 N ATOM 370 CA LYS A 102 19.898 10.929 7.534 1.00 1.00 C ATOM 371 C LYS A 102 19.316 11.164 8.935 1.00 1.00 C ATOM 372 O LYS A 102 19.652 10.423 9.852 1.00 1.00 O ATOM 373 CB LYS A 102 21.039 11.914 7.194 1.00 1.00 C ATOM 374 CG LYS A 102 22.200 11.976 8.205 1.00 1.00 C ATOM 375 CD LYS A 102 22.945 10.639 8.382 1.00 1.00 C ATOM 376 CE LYS A 102 24.150 10.756 9.332 1.00 1.00 C ATOM 377 NZ LYS A 102 25.287 11.529 8.740 1.00 1.00 N ATOM 0 H LYS A 102 19.253 11.480 5.616 1.00 1.00 H new ATOM 0 HA LYS A 102 20.280 9.911 7.607 1.00 1.00 H new ATOM 0 HB2 LYS A 102 21.446 11.645 6.219 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.614 12.913 7.097 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.911 12.737 7.881 1.00 1.00 H new ATOM 0 HG3 LYS A 102 21.810 12.294 9.172 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.254 9.890 8.768 1.00 1.00 H new ATOM 0 HD3 LYS A 102 23.287 10.286 7.409 1.00 1.00 H new ATOM 0 HE2 LYS A 102 23.832 11.238 10.256 1.00 1.00 H new ATOM 0 HE3 LYS A 102 24.496 9.757 9.597 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 26.069 11.575 9.424 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 25.613 11.057 7.872 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 24.970 12.493 8.512 1.00 1.00 H new ATOM 391 N THR A 103 18.375 12.097 9.089 1.00 1.00 N ATOM 392 CA THR A 103 17.685 12.372 10.373 1.00 1.00 C ATOM 393 C THR A 103 16.952 11.146 10.934 1.00 1.00 C ATOM 394 O THR A 103 16.993 10.898 12.133 1.00 1.00 O ATOM 395 CB THR A 103 16.676 13.529 10.212 1.00 1.00 C ATOM 396 OG1 THR A 103 17.210 14.560 9.407 1.00 1.00 O ATOM 397 CG2 THR A 103 16.229 14.148 11.534 1.00 1.00 C ATOM 0 H THR A 103 18.060 12.695 8.325 1.00 1.00 H new ATOM 0 HA THR A 103 18.466 12.647 11.082 1.00 1.00 H new ATOM 0 HB THR A 103 15.805 13.074 9.740 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.551 15.280 9.319 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.521 14.953 11.338 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.750 13.386 12.149 1.00 1.00 H new ATOM 0 HG23 THR A 103 17.096 14.547 12.060 1.00 1.00 H new ATOM 405 N LEU A 104 16.331 10.331 10.068 1.00 1.00 N ATOM 406 CA LEU A 104 15.667 9.084 10.464 1.00 1.00 C ATOM 407 C LEU A 104 16.720 8.046 10.867 1.00 1.00 C ATOM 408 O LEU A 104 16.591 7.425 11.914 1.00 1.00 O ATOM 409 CB LEU A 104 14.796 8.582 9.288 1.00 1.00 C ATOM 410 CG LEU A 104 13.984 7.307 9.592 1.00 1.00 C ATOM 411 CD1 LEU A 104 12.936 7.535 10.676 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.261 6.834 8.333 1.00 1.00 C ATOM 0 H LEU A 104 16.276 10.522 9.067 1.00 1.00 H new ATOM 0 HA LEU A 104 15.020 9.254 11.325 1.00 1.00 H new ATOM 0 HB2 LEU A 104 14.107 9.376 8.998 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.441 8.391 8.430 1.00 1.00 H new ATOM 0 HG LEU A 104 14.696 6.559 9.941 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.390 6.609 10.855 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.427 7.850 11.597 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.240 8.309 10.353 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.690 5.933 8.558 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.584 7.615 7.987 1.00 1.00 H new ATOM 0 HD23 LEU A 104 13.992 6.616 7.554 1.00 1.00 H new ATOM 424 N LYS A 105 17.794 7.900 10.079 1.00 1.00 N ATOM 425 CA LYS A 105 18.914 6.990 10.386 1.00 1.00 C ATOM 426 C LYS A 105 19.541 7.277 11.745 1.00 1.00 C ATOM 427 O LYS A 105 19.772 6.360 12.525 1.00 1.00 O ATOM 428 CB LYS A 105 19.972 7.081 9.278 1.00 1.00 C ATOM 429 CG LYS A 105 20.837 5.815 9.232 1.00 1.00 C ATOM 430 CD LYS A 105 21.869 5.885 8.100 1.00 1.00 C ATOM 431 CE LYS A 105 22.708 4.597 8.077 1.00 1.00 C ATOM 432 NZ LYS A 105 23.723 4.622 6.985 1.00 1.00 N ATOM 0 H LYS A 105 17.914 8.411 9.205 1.00 1.00 H new ATOM 0 HA LYS A 105 18.514 5.977 10.431 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.482 7.225 8.315 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.606 7.952 9.447 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.349 5.687 10.186 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.200 4.942 9.092 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.364 6.018 7.143 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.518 6.750 8.240 1.00 1.00 H new ATOM 0 HE2 LYS A 105 23.209 4.471 9.037 1.00 1.00 H new ATOM 0 HE3 LYS A 105 22.052 3.737 7.945 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 24.270 3.738 7.000 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 23.243 4.717 6.067 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 24.364 5.429 7.126 1.00 1.00 H new ATOM 446 N GLU A 106 19.734 8.559 12.054 1.00 1.00 N ATOM 447 CA GLU A 106 20.177 8.997 13.373 1.00 1.00 C ATOM 448 C GLU A 106 19.225 8.525 14.471 1.00 1.00 C ATOM 449 O GLU A 106 19.663 7.955 15.461 1.00 1.00 O ATOM 450 CB GLU A 106 20.323 10.526 13.432 1.00 1.00 C ATOM 451 CG GLU A 106 21.685 10.970 12.906 1.00 1.00 C ATOM 452 CD GLU A 106 21.821 12.502 12.985 1.00 1.00 C ATOM 453 OE1 GLU A 106 22.283 13.013 14.035 1.00 1.00 O ATOM 454 OE2 GLU A 106 21.475 13.204 12.006 1.00 1.00 O ATOM 0 H GLU A 106 19.587 9.323 11.394 1.00 1.00 H new ATOM 0 HA GLU A 106 21.153 8.544 13.546 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.533 10.993 12.843 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.198 10.867 14.460 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.477 10.498 13.487 1.00 1.00 H new ATOM 0 HG3 GLU A 106 21.808 10.641 11.874 1.00 1.00 H new ATOM 461 N TRP A 107 17.918 8.693 14.286 1.00 1.00 N ATOM 462 CA TRP A 107 16.923 8.234 15.259 1.00 1.00 C ATOM 463 C TRP A 107 16.948 6.708 15.437 1.00 1.00 C ATOM 464 O TRP A 107 16.907 6.228 16.570 1.00 1.00 O ATOM 465 CB TRP A 107 15.523 8.752 14.884 1.00 1.00 C ATOM 466 CG TRP A 107 15.321 10.245 14.870 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.257 11.188 15.146 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.108 10.995 14.536 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.715 12.448 15.024 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.401 12.389 14.627 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.792 10.647 14.161 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.457 13.382 14.350 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.818 11.639 13.916 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.152 13.005 14.003 1.00 1.00 C ATOM 0 H TRP A 107 17.518 9.147 13.465 1.00 1.00 H new ATOM 0 HA TRP A 107 17.186 8.655 16.230 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.275 8.369 13.894 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.805 8.321 15.582 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.280 10.980 15.422 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.223 13.313 15.205 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.526 9.605 14.060 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.729 14.426 14.403 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.810 11.349 13.660 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.405 13.759 13.803 1.00 1.00 H new ATOM 485 N LYS A 108 17.083 5.933 14.348 1.00 1.00 N ATOM 486 CA LYS A 108 17.193 4.458 14.396 1.00 1.00 C ATOM 487 C LYS A 108 18.443 4.033 15.171 1.00 1.00 C ATOM 488 O LYS A 108 18.374 3.131 15.999 1.00 1.00 O ATOM 489 CB LYS A 108 17.185 3.857 12.971 1.00 1.00 C ATOM 490 CG LYS A 108 15.871 4.133 12.215 1.00 1.00 C ATOM 491 CD LYS A 108 15.835 3.512 10.805 1.00 1.00 C ATOM 492 CE LYS A 108 14.920 2.280 10.799 1.00 1.00 C ATOM 493 NZ LYS A 108 14.887 1.585 9.481 1.00 1.00 N ATOM 0 H LYS A 108 17.120 6.311 13.401 1.00 1.00 H new ATOM 0 HA LYS A 108 16.323 4.068 14.924 1.00 1.00 H new ATOM 0 HB2 LYS A 108 18.019 4.269 12.403 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.343 2.780 13.035 1.00 1.00 H new ATOM 0 HG2 LYS A 108 15.036 3.743 12.797 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.727 5.210 12.133 1.00 1.00 H new ATOM 0 HD2 LYS A 108 15.475 4.246 10.084 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.842 3.229 10.497 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.257 1.580 11.564 1.00 1.00 H new ATOM 0 HE3 LYS A 108 13.909 2.584 11.068 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.155 0.847 9.496 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 14.670 2.273 8.731 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 15.813 1.150 9.295 1.00 1.00 H new ATOM 507 N ALA A 109 19.559 4.732 14.973 1.00 1.00 N ATOM 508 CA ALA A 109 20.808 4.495 15.699 1.00 1.00 C ATOM 509 C ALA A 109 20.715 4.874 17.195 1.00 1.00 C ATOM 510 O ALA A 109 21.248 4.166 18.052 1.00 1.00 O ATOM 511 CB ALA A 109 21.921 5.275 14.989 1.00 1.00 C ATOM 0 H ALA A 109 19.623 5.490 14.294 1.00 1.00 H new ATOM 0 HA ALA A 109 21.027 3.427 15.689 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.865 5.117 15.510 1.00 1.00 H new ATOM 0 HB2 ALA A 109 22.011 4.926 13.960 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.679 6.338 14.992 1.00 1.00 H new ATOM 517 N LYS A 110 20.028 5.983 17.506 1.00 1.00 N ATOM 518 CA LYS A 110 19.932 6.565 18.862 1.00 1.00 C ATOM 519 C LYS A 110 18.879 5.911 19.772 1.00 1.00 C ATOM 520 O LYS A 110 19.108 5.828 20.981 1.00 1.00 O ATOM 521 CB LYS A 110 19.670 8.076 18.747 1.00 1.00 C ATOM 522 CG LYS A 110 20.902 8.846 18.233 1.00 1.00 C ATOM 523 CD LYS A 110 20.532 10.298 17.885 1.00 1.00 C ATOM 524 CE LYS A 110 21.655 11.064 17.163 1.00 1.00 C ATOM 525 NZ LYS A 110 22.864 11.264 18.019 1.00 1.00 N ATOM 0 H LYS A 110 19.510 6.516 16.808 1.00 1.00 H new ATOM 0 HA LYS A 110 20.888 6.367 19.346 1.00 1.00 H new ATOM 0 HB2 LYS A 110 18.831 8.247 18.073 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.380 8.468 19.722 1.00 1.00 H new ATOM 0 HG2 LYS A 110 21.685 8.837 18.992 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.306 8.348 17.352 1.00 1.00 H new ATOM 0 HD2 LYS A 110 19.642 10.296 17.256 1.00 1.00 H new ATOM 0 HD3 LYS A 110 20.273 10.828 18.802 1.00 1.00 H new ATOM 0 HE2 LYS A 110 21.939 10.519 16.263 1.00 1.00 H new ATOM 0 HE3 LYS A 110 21.278 12.035 16.842 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 23.587 11.785 17.482 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 22.603 11.808 18.866 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 23.244 10.339 18.305 1.00 1.00 H new ATOM 539 N TRP A 111 17.769 5.418 19.212 1.00 1.00 N ATOM 540 CA TRP A 111 16.612 4.895 19.971 1.00 1.00 C ATOM 541 C TRP A 111 16.111 3.504 19.533 1.00 1.00 C ATOM 542 O TRP A 111 15.242 2.935 20.195 1.00 1.00 O ATOM 543 CB TRP A 111 15.483 5.938 19.948 1.00 1.00 C ATOM 544 CG TRP A 111 15.832 7.198 20.690 1.00 1.00 C ATOM 545 CD1 TRP A 111 15.955 7.300 22.033 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.218 8.503 20.164 1.00 1.00 C ATOM 547 NE1 TRP A 111 16.396 8.564 22.372 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.608 9.341 21.254 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.314 9.053 18.871 1.00 1.00 C ATOM 550 CZ2 TRP A 111 17.093 10.644 21.067 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.825 10.351 18.669 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.210 11.148 19.760 1.00 1.00 C ATOM 0 H TRP A 111 17.641 5.367 18.201 1.00 1.00 H new ATOM 0 HA TRP A 111 16.960 4.732 20.991 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.246 6.186 18.913 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.585 5.502 20.385 1.00 1.00 H new ATOM 0 HD1 TRP A 111 15.740 6.509 22.737 1.00 1.00 H new ATOM 0 HE1 TRP A 111 16.546 8.882 23.329 1.00 1.00 H new ATOM 0 HE3 TRP A 111 15.991 8.471 18.021 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 17.373 11.251 21.915 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 16.922 10.737 17.665 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.594 12.144 19.595 1.00 1.00 H new ATOM 563 N GLY A 112 16.687 2.928 18.473 1.00 1.00 N ATOM 564 CA GLY A 112 16.408 1.568 17.996 1.00 1.00 C ATOM 565 C GLY A 112 15.523 1.560 16.743 1.00 1.00 C ATOM 566 O GLY A 112 14.464 2.192 16.741 1.00 1.00 O ATOM 0 H GLY A 112 17.383 3.410 17.904 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.348 1.062 17.777 1.00 1.00 H new ATOM 0 HA3 GLY A 112 15.918 1.001 18.788 1.00 1.00 H new ATOM 570 N PRO A 113 15.894 0.833 15.673 1.00 1.00 N ATOM 571 CA PRO A 113 15.141 0.827 14.417 1.00 1.00 C ATOM 572 C PRO A 113 13.713 0.290 14.567 1.00 1.00 C ATOM 573 O PRO A 113 12.800 0.825 13.945 1.00 1.00 O ATOM 574 CB PRO A 113 15.975 0.007 13.427 1.00 1.00 C ATOM 575 CG PRO A 113 16.942 -0.786 14.296 1.00 1.00 C ATOM 576 CD PRO A 113 17.123 0.070 15.535 1.00 1.00 C ATOM 0 HA PRO A 113 14.994 1.846 14.059 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.345 -0.654 12.832 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.508 0.653 12.729 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.539 -1.767 14.546 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.891 -0.952 13.785 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.300 -0.548 16.415 1.00 1.00 H new ATOM 0 HD3 PRO A 113 17.984 0.731 15.431 1.00 1.00 H new ATOM 584 N GLU A 114 13.492 -0.709 15.424 1.00 1.00 N ATOM 585 CA GLU A 114 12.161 -1.278 15.663 1.00 1.00 C ATOM 586 C GLU A 114 11.230 -0.287 16.376 1.00 1.00 C ATOM 587 O GLU A 114 10.055 -0.158 16.023 1.00 1.00 O ATOM 588 CB GLU A 114 12.284 -2.564 16.494 1.00 1.00 C ATOM 589 CG GLU A 114 12.971 -3.701 15.725 1.00 1.00 C ATOM 590 CD GLU A 114 13.007 -4.989 16.568 1.00 1.00 C ATOM 591 OE1 GLU A 114 13.969 -5.183 17.353 1.00 1.00 O ATOM 592 OE2 GLU A 114 12.074 -5.822 16.455 1.00 1.00 O ATOM 0 H GLU A 114 14.231 -1.148 15.973 1.00 1.00 H new ATOM 0 HA GLU A 114 11.722 -1.504 14.691 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.848 -2.352 17.403 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.291 -2.888 16.804 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.440 -3.887 14.791 1.00 1.00 H new ATOM 0 HG3 GLU A 114 13.986 -3.406 15.461 1.00 1.00 H new ATOM 599 N ALA A 115 11.769 0.460 17.343 1.00 1.00 N ATOM 600 CA ALA A 115 11.050 1.534 18.031 1.00 1.00 C ATOM 601 C ALA A 115 10.685 2.666 17.058 1.00 1.00 C ATOM 602 O ALA A 115 9.527 3.063 16.959 1.00 1.00 O ATOM 603 CB ALA A 115 11.914 2.047 19.188 1.00 1.00 C ATOM 0 H ALA A 115 12.726 0.335 17.673 1.00 1.00 H new ATOM 0 HA ALA A 115 10.113 1.147 18.430 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.388 2.848 19.708 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.112 1.232 19.884 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.858 2.427 18.797 1.00 1.00 H new ATOM 609 N VAL A 116 11.660 3.139 16.277 1.00 1.00 N ATOM 610 CA VAL A 116 11.454 4.208 15.295 1.00 1.00 C ATOM 611 C VAL A 116 10.477 3.794 14.190 1.00 1.00 C ATOM 612 O VAL A 116 9.609 4.577 13.821 1.00 1.00 O ATOM 613 CB VAL A 116 12.806 4.658 14.728 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.655 5.695 13.609 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.667 5.292 15.826 1.00 1.00 C ATOM 0 H VAL A 116 12.618 2.790 16.308 1.00 1.00 H new ATOM 0 HA VAL A 116 10.992 5.056 15.801 1.00 1.00 H new ATOM 0 HB VAL A 116 13.277 3.761 14.327 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.641 5.980 13.242 1.00 1.00 H new ATOM 0 HG12 VAL A 116 12.074 5.267 12.792 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.143 6.576 13.996 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.622 5.605 15.404 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.151 6.159 16.238 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.841 4.564 16.618 1.00 1.00 H new ATOM 625 N GLU A 117 10.531 2.558 13.685 1.00 1.00 N ATOM 626 CA GLU A 117 9.537 2.064 12.722 1.00 1.00 C ATOM 627 C GLU A 117 8.133 1.936 13.341 1.00 1.00 C ATOM 628 O GLU A 117 7.136 2.054 12.628 1.00 1.00 O ATOM 629 CB GLU A 117 9.998 0.733 12.103 1.00 1.00 C ATOM 630 CG GLU A 117 11.107 0.976 11.066 1.00 1.00 C ATOM 631 CD GLU A 117 11.715 -0.321 10.485 1.00 1.00 C ATOM 632 OE1 GLU A 117 11.051 -1.388 10.473 1.00 1.00 O ATOM 633 OE2 GLU A 117 12.867 -0.258 9.985 1.00 1.00 O ATOM 0 H GLU A 117 11.253 1.879 13.926 1.00 1.00 H new ATOM 0 HA GLU A 117 9.459 2.806 11.928 1.00 1.00 H new ATOM 0 HB2 GLU A 117 10.364 0.069 12.886 1.00 1.00 H new ATOM 0 HB3 GLU A 117 9.153 0.233 11.630 1.00 1.00 H new ATOM 0 HG2 GLU A 117 10.703 1.574 10.249 1.00 1.00 H new ATOM 0 HG3 GLU A 117 11.901 1.563 11.528 1.00 1.00 H new ATOM 640 N SER A 118 8.030 1.765 14.664 1.00 1.00 N ATOM 641 CA SER A 118 6.755 1.852 15.394 1.00 1.00 C ATOM 642 C SER A 118 6.241 3.305 15.522 1.00 1.00 C ATOM 643 O SER A 118 5.028 3.529 15.582 1.00 1.00 O ATOM 644 CB SER A 118 6.868 1.173 16.756 1.00 1.00 C ATOM 645 OG SER A 118 5.597 1.056 17.380 1.00 1.00 O ATOM 0 H SER A 118 8.830 1.562 15.263 1.00 1.00 H new ATOM 0 HA SER A 118 6.009 1.318 14.806 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.309 0.184 16.636 1.00 1.00 H new ATOM 0 HB3 SER A 118 7.539 1.746 17.396 1.00 1.00 H new ATOM 0 HG SER A 118 5.699 0.616 18.250 1.00 1.00 H new ATOM 651 N TRP A 119 7.126 4.316 15.479 1.00 1.00 N ATOM 652 CA TRP A 119 6.739 5.737 15.388 1.00 1.00 C ATOM 653 C TRP A 119 6.127 6.111 14.022 1.00 1.00 C ATOM 654 O TRP A 119 5.497 7.167 13.905 1.00 1.00 O ATOM 655 CB TRP A 119 7.929 6.686 15.650 1.00 1.00 C ATOM 656 CG TRP A 119 8.766 6.518 16.888 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.443 5.788 17.981 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.069 7.124 17.186 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.460 5.857 18.910 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.494 6.654 18.468 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.950 8.006 16.508 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.723 7.013 19.037 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.157 8.425 17.106 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.553 7.917 18.355 1.00 1.00 C ATOM 0 H TRP A 119 8.135 4.171 15.506 1.00 1.00 H new ATOM 0 HA TRP A 119 5.984 5.863 16.164 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.599 6.611 14.793 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.537 7.703 15.659 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.525 5.234 18.107 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.448 5.378 19.811 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.693 8.361 15.521 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 12.028 6.600 19.987 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.783 9.144 16.599 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.494 8.221 18.789 1.00 1.00 H new ATOM 675 N ALA A 120 6.322 5.285 12.984 1.00 1.00 N ATOM 676 CA ALA A 120 5.876 5.583 11.621 1.00 1.00 C ATOM 677 C ALA A 120 4.339 5.674 11.474 1.00 1.00 C ATOM 678 O ALA A 120 3.593 4.879 12.055 1.00 1.00 O ATOM 679 CB ALA A 120 6.421 4.534 10.640 1.00 1.00 C ATOM 0 H ALA A 120 6.797 4.386 13.070 1.00 1.00 H new ATOM 0 HA ALA A 120 6.275 6.570 11.386 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.081 4.768 9.631 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.511 4.542 10.667 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.058 3.546 10.925 1.00 1.00 H new ATOM 685 N THR A 121 3.883 6.566 10.592 1.00 1.00 N ATOM 686 CA THR A 121 2.491 6.699 10.123 1.00 1.00 C ATOM 687 C THR A 121 2.439 6.982 8.629 1.00 1.00 C ATOM 688 O THR A 121 2.945 7.990 8.139 1.00 1.00 O ATOM 689 CB THR A 121 1.708 7.804 10.867 1.00 1.00 C ATOM 690 OG1 THR A 121 2.523 8.891 11.263 1.00 1.00 O ATOM 691 CG2 THR A 121 1.023 7.264 12.118 1.00 1.00 C ATOM 0 H THR A 121 4.501 7.253 10.160 1.00 1.00 H new ATOM 0 HA THR A 121 2.016 5.742 10.338 1.00 1.00 H new ATOM 0 HB THR A 121 0.970 8.155 10.146 1.00 1.00 H new ATOM 0 HG1 THR A 121 1.975 9.559 11.726 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.483 8.070 12.614 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.323 6.477 11.838 1.00 1.00 H new ATOM 0 HG23 THR A 121 1.773 6.858 12.797 1.00 1.00 H new ATOM 699 N LEU A 122 1.814 6.068 7.889 1.00 1.00 N ATOM 700 CA LEU A 122 1.503 6.237 6.468 1.00 1.00 C ATOM 701 C LEU A 122 0.520 7.402 6.262 1.00 1.00 C ATOM 702 O LEU A 122 -0.518 7.469 6.928 1.00 1.00 O ATOM 703 CB LEU A 122 0.900 4.918 5.953 1.00 1.00 C ATOM 704 CG LEU A 122 1.926 3.778 5.819 1.00 1.00 C ATOM 705 CD1 LEU A 122 1.211 2.443 5.626 1.00 1.00 C ATOM 706 CD2 LEU A 122 2.840 3.994 4.611 1.00 1.00 C ATOM 0 H LEU A 122 1.503 5.172 8.266 1.00 1.00 H new ATOM 0 HA LEU A 122 2.410 6.475 5.912 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.107 4.603 6.631 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.438 5.095 4.982 1.00 1.00 H new ATOM 0 HG LEU A 122 2.519 3.770 6.734 1.00 1.00 H new ATOM 0 HD11 LEU A 122 1.948 1.646 5.533 1.00 1.00 H new ATOM 0 HD12 LEU A 122 0.570 2.246 6.485 1.00 1.00 H new ATOM 0 HD13 LEU A 122 0.603 2.483 4.722 1.00 1.00 H new ATOM 0 HD21 LEU A 122 3.553 3.173 4.543 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.239 4.029 3.702 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.379 4.934 4.726 1.00 1.00 H new ATOM 718 N LEU A 123 0.833 8.299 5.320 1.00 1.00 N ATOM 719 CA LEU A 123 -0.037 9.412 4.926 1.00 1.00 C ATOM 720 C LEU A 123 -0.810 9.091 3.628 1.00 1.00 C ATOM 721 O LEU A 123 -0.477 8.149 2.906 1.00 1.00 O ATOM 722 CB LEU A 123 0.801 10.698 4.758 1.00 1.00 C ATOM 723 CG LEU A 123 1.681 11.112 5.957 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.244 12.507 5.695 1.00 1.00 C ATOM 725 CD2 LEU A 123 0.907 11.160 7.277 1.00 1.00 C ATOM 0 H LEU A 123 1.711 8.271 4.802 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.773 9.567 5.715 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.447 10.573 3.889 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.122 11.520 4.534 1.00 1.00 H new ATOM 0 HG LEU A 123 2.465 10.361 6.052 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.868 12.811 6.535 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.843 12.492 4.785 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.423 13.215 5.578 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.579 11.457 8.082 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.095 11.883 7.197 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.495 10.174 7.493 1.00 1.00 H new