USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 474 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 13 TYR OH : rot -165:sc= -0.553 USER MOD Set 1.2: A 16 GLN : amide:sc= -0.335 K(o=-0.89,f=-2.2) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00867 K(o=-0.0087,f=-0.7) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.978 K(o=-0.98,f=-2!) USER MOD Single : A 35 SER OG : rot -79:sc= 1.23 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 101:sc= 0.536 USER MOD Single : A 43 ASN : amide:sc= 0.189 K(o=0.19,f=-5.8!) USER MOD Single : A 46 ASN : amide:sc= -0.0145 K(o=-0.015,f=-1.3!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 165:sc= -0.377 USER MOD Single : A 53 SER OG : rot 28:sc= 0.855 USER MOD Single : A 54 ASN : amide:sc= -0.0196 X(o=-0.02,f=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -140:sc= 0 (180deg=-1.36) USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 5 0.148 -8.315 -5.224 1.00 0.00 N ATOM 67 CA VAL A 5 1.386 -7.577 -5.422 1.00 0.00 C ATOM 68 C VAL A 5 2.081 -7.339 -4.084 1.00 0.00 C ATOM 69 O VAL A 5 1.459 -6.871 -3.135 1.00 0.00 O ATOM 70 CB VAL A 5 1.117 -6.222 -6.106 1.00 0.00 C ATOM 71 CG1 VAL A 5 2.407 -5.442 -6.328 1.00 0.00 C ATOM 72 CG2 VAL A 5 0.375 -6.421 -7.417 1.00 0.00 C ATOM 0 HA VAL A 5 2.031 -8.174 -6.066 1.00 0.00 H new ATOM 0 HB VAL A 5 0.487 -5.633 -5.439 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.179 -4.492 -6.812 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.888 -5.254 -5.368 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.078 -6.021 -6.963 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.195 -5.453 -7.884 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.975 -7.040 -8.084 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.578 -6.914 -7.225 1.00 0.00 H new ATOM 82 N ILE A 6 3.369 -7.659 -4.020 1.00 0.00 N ATOM 83 CA ILE A 6 4.144 -7.474 -2.798 1.00 0.00 C ATOM 84 C ILE A 6 5.180 -6.363 -2.969 1.00 0.00 C ATOM 85 O ILE A 6 6.086 -6.471 -3.794 1.00 0.00 O ATOM 86 CB ILE A 6 4.867 -8.779 -2.383 1.00 0.00 C ATOM 87 CG1 ILE A 6 3.874 -9.951 -2.316 1.00 0.00 C ATOM 88 CG2 ILE A 6 5.589 -8.598 -1.051 1.00 0.00 C ATOM 89 CD1 ILE A 6 4.519 -11.276 -1.971 1.00 0.00 C ATOM 0 H ILE A 6 3.899 -8.048 -4.800 1.00 0.00 H new ATOM 0 HA ILE A 6 3.439 -7.195 -2.015 1.00 0.00 H new ATOM 0 HB ILE A 6 5.615 -9.012 -3.141 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.109 -9.725 -1.573 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.368 -10.043 -3.277 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.090 -9.527 -0.779 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.327 -7.801 -1.143 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.866 -8.336 -0.278 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.757 -12.055 -1.942 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.264 -11.525 -2.726 1.00 0.00 H new ATOM 0 HD13 ILE A 6 5.001 -11.203 -0.996 1.00 0.00 H new ATOM 101 N VAL A 7 5.044 -5.300 -2.179 1.00 0.00 N ATOM 102 CA VAL A 7 5.975 -4.178 -2.243 1.00 0.00 C ATOM 103 C VAL A 7 6.464 -3.790 -0.849 1.00 0.00 C ATOM 104 O VAL A 7 5.838 -4.130 0.154 1.00 0.00 O ATOM 105 CB VAL A 7 5.341 -2.947 -2.930 1.00 0.00 C ATOM 106 CG1 VAL A 7 4.921 -3.289 -4.351 1.00 0.00 C ATOM 107 CG2 VAL A 7 4.155 -2.423 -2.133 1.00 0.00 C ATOM 0 H VAL A 7 4.300 -5.193 -1.489 1.00 0.00 H new ATOM 0 HA VAL A 7 6.825 -4.507 -2.841 1.00 0.00 H new ATOM 0 HB VAL A 7 6.093 -2.159 -2.969 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.477 -2.411 -4.820 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.794 -3.603 -4.923 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.191 -4.098 -4.330 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.730 -1.557 -2.640 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.398 -3.203 -2.051 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.486 -2.133 -1.136 1.00 0.00 H new ATOM 117 N ILE A 8 7.584 -3.073 -0.797 1.00 0.00 N ATOM 118 CA ILE A 8 8.155 -2.638 0.475 1.00 0.00 C ATOM 119 C ILE A 8 8.233 -1.118 0.542 1.00 0.00 C ATOM 120 O ILE A 8 8.861 -0.482 -0.305 1.00 0.00 O ATOM 121 CB ILE A 8 9.566 -3.226 0.700 1.00 0.00 C ATOM 122 CG1 ILE A 8 9.547 -4.747 0.452 1.00 0.00 C ATOM 123 CG2 ILE A 8 10.055 -2.878 2.106 1.00 0.00 C ATOM 124 CD1 ILE A 8 10.846 -5.472 0.763 1.00 0.00 C ATOM 0 H ILE A 8 8.113 -2.781 -1.619 1.00 0.00 H new ATOM 0 HA ILE A 8 7.494 -3.006 1.260 1.00 0.00 H new ATOM 0 HB ILE A 8 10.267 -2.788 -0.010 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.752 -5.187 1.054 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.292 -4.925 -0.593 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.050 -3.295 2.259 1.00 0.00 H new ATOM 0 HG22 ILE A 8 10.094 -1.795 2.220 1.00 0.00 H new ATOM 0 HG23 ILE A 8 9.369 -3.296 2.843 1.00 0.00 H new ATOM 0 HD11 ILE A 8 10.728 -6.535 0.555 1.00 0.00 H new ATOM 0 HD12 ILE A 8 11.646 -5.068 0.143 1.00 0.00 H new ATOM 0 HD13 ILE A 8 11.097 -5.334 1.815 1.00 0.00 H new ATOM 136 N ALA A 9 7.593 -0.541 1.552 1.00 0.00 N ATOM 137 CA ALA A 9 7.591 0.906 1.725 1.00 0.00 C ATOM 138 C ALA A 9 8.915 1.396 2.306 1.00 0.00 C ATOM 139 O ALA A 9 9.344 0.943 3.365 1.00 0.00 O ATOM 140 CB ALA A 9 6.434 1.332 2.617 1.00 0.00 C ATOM 0 H ALA A 9 7.070 -1.052 2.263 1.00 0.00 H new ATOM 0 HA ALA A 9 7.465 1.360 0.742 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.446 2.415 2.736 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.492 1.028 2.161 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.534 0.858 3.594 1.00 0.00 H new ATOM 146 N LYS A 10 9.554 2.327 1.603 1.00 0.00 N ATOM 147 CA LYS A 10 10.831 2.891 2.042 1.00 0.00 C ATOM 148 C LYS A 10 10.638 4.172 2.869 1.00 0.00 C ATOM 149 O LYS A 10 11.585 4.664 3.484 1.00 0.00 O ATOM 150 CB LYS A 10 11.718 3.200 0.833 1.00 0.00 C ATOM 151 CG LYS A 10 12.084 1.982 -0.001 1.00 0.00 C ATOM 152 CD LYS A 10 12.947 2.372 -1.192 1.00 0.00 C ATOM 153 CE LYS A 10 13.335 1.157 -2.014 1.00 0.00 C ATOM 154 NZ LYS A 10 13.991 1.529 -3.298 1.00 0.00 N ATOM 0 H LYS A 10 9.208 2.709 0.723 1.00 0.00 H new ATOM 0 HA LYS A 10 11.312 2.145 2.675 1.00 0.00 H new ATOM 0 HB2 LYS A 10 11.206 3.922 0.196 1.00 0.00 H new ATOM 0 HB3 LYS A 10 12.634 3.676 1.181 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.618 1.261 0.618 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.176 1.491 -0.351 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.406 3.080 -1.819 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.846 2.879 -0.842 1.00 0.00 H new ATOM 0 HE2 LYS A 10 14.010 0.528 -1.433 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.445 0.563 -2.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 14.238 0.667 -3.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 13.339 2.107 -3.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.855 2.074 -3.101 1.00 0.00 H new ATOM 168 N TRP A 11 9.416 4.707 2.879 1.00 0.00 N ATOM 169 CA TRP A 11 9.111 5.932 3.628 1.00 0.00 C ATOM 170 C TRP A 11 7.740 5.827 4.292 1.00 0.00 C ATOM 171 O TRP A 11 6.835 5.174 3.769 1.00 0.00 O ATOM 172 CB TRP A 11 9.157 7.159 2.719 1.00 0.00 C ATOM 173 CG TRP A 11 10.501 7.418 2.110 1.00 0.00 C ATOM 174 CD1 TRP A 11 11.604 7.892 2.758 1.00 0.00 C ATOM 175 CD2 TRP A 11 10.887 7.233 0.740 1.00 0.00 C ATOM 176 NE1 TRP A 11 12.655 8.024 1.882 1.00 0.00 N ATOM 177 CE2 TRP A 11 12.252 7.627 0.638 1.00 0.00 C ATOM 178 CE3 TRP A 11 10.221 6.772 -0.429 1.00 0.00 C ATOM 179 CZ2 TRP A 11 12.962 7.576 -0.587 1.00 0.00 C ATOM 180 CZ3 TRP A 11 10.925 6.720 -1.640 1.00 0.00 C ATOM 181 CH2 TRP A 11 12.283 7.122 -1.710 1.00 0.00 C ATOM 0 H TRP A 11 8.620 4.313 2.378 1.00 0.00 H new ATOM 0 HA TRP A 11 9.871 6.047 4.400 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.426 7.034 1.920 1.00 0.00 H new ATOM 0 HB3 TRP A 11 8.855 8.035 3.293 1.00 0.00 H new ATOM 0 HD1 TRP A 11 11.646 8.130 3.811 1.00 0.00 H new ATOM 0 HE1 TRP A 11 13.586 8.364 2.122 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.186 6.466 -0.384 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 13.997 7.880 -0.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 10.427 6.369 -2.532 1.00 0.00 H new ATOM 0 HH2 TRP A 11 12.800 7.074 -2.657 1.00 0.00 H new ATOM 192 N ASP A 12 7.605 6.438 5.461 1.00 0.00 N ATOM 193 CA ASP A 12 6.358 6.383 6.212 1.00 0.00 C ATOM 194 C ASP A 12 5.300 7.293 5.606 1.00 0.00 C ATOM 195 O ASP A 12 5.510 8.494 5.441 1.00 0.00 O ATOM 196 CB ASP A 12 6.609 6.762 7.670 1.00 0.00 C ATOM 197 CG ASP A 12 7.159 8.167 7.814 1.00 0.00 C ATOM 198 OD1 ASP A 12 7.053 8.735 8.921 1.00 0.00 O ATOM 199 OD2 ASP A 12 7.697 8.697 6.819 1.00 0.00 O ATOM 0 H ASP A 12 8.344 6.978 5.910 1.00 0.00 H new ATOM 0 HA ASP A 12 5.982 5.361 6.165 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.677 6.680 8.230 1.00 0.00 H new ATOM 0 HB3 ASP A 12 7.309 6.053 8.112 1.00 0.00 H new ATOM 205 N TYR A 13 4.155 6.705 5.281 1.00 0.00 N ATOM 206 CA TYR A 13 3.048 7.450 4.698 1.00 0.00 C ATOM 207 C TYR A 13 1.763 7.198 5.476 1.00 0.00 C ATOM 208 O TYR A 13 1.455 6.063 5.841 1.00 0.00 O ATOM 209 CB TYR A 13 2.864 7.073 3.227 1.00 0.00 C ATOM 210 CG TYR A 13 1.718 7.787 2.554 1.00 0.00 C ATOM 211 CD1 TYR A 13 0.406 7.256 2.583 1.00 0.00 C ATOM 212 CD2 TYR A 13 1.931 9.005 1.878 1.00 0.00 C ATOM 213 CE1 TYR A 13 -0.657 7.926 1.956 1.00 0.00 C ATOM 214 CE2 TYR A 13 0.873 9.677 1.250 1.00 0.00 C ATOM 215 CZ TYR A 13 -0.417 9.134 1.292 1.00 0.00 C ATOM 216 OH TYR A 13 -1.455 9.789 0.678 1.00 0.00 O ATOM 0 H TYR A 13 3.969 5.711 5.412 1.00 0.00 H new ATOM 0 HA TYR A 13 3.282 8.513 4.756 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.785 7.294 2.687 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.702 5.997 3.155 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.220 6.323 3.094 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.924 9.427 1.843 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.654 7.511 1.986 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.052 10.610 0.736 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.098 10.470 0.070 1.00 0.00 H new ATOM 226 N THR A 14 1.017 8.266 5.725 1.00 0.00 N ATOM 227 CA THR A 14 -0.238 8.165 6.455 1.00 0.00 C ATOM 228 C THR A 14 -1.424 8.268 5.508 1.00 0.00 C ATOM 229 O THR A 14 -1.419 9.063 4.569 1.00 0.00 O ATOM 230 CB THR A 14 -0.327 9.260 7.517 1.00 0.00 C ATOM 231 OG1 THR A 14 0.787 9.205 8.390 1.00 0.00 O ATOM 232 CG2 THR A 14 -1.579 9.174 8.363 1.00 0.00 C ATOM 0 H THR A 14 1.260 9.212 5.432 1.00 0.00 H new ATOM 0 HA THR A 14 -0.266 7.191 6.944 1.00 0.00 H new ATOM 0 HB THR A 14 -0.347 10.198 6.962 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.712 9.915 9.061 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.579 9.980 9.096 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.457 9.265 7.724 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.604 8.214 8.879 1.00 0.00 H new ATOM 240 N ALA A 15 -2.436 7.454 5.765 1.00 0.00 N ATOM 241 CA ALA A 15 -3.638 7.433 4.951 1.00 0.00 C ATOM 242 C ALA A 15 -4.315 8.796 4.903 1.00 0.00 C ATOM 243 O ALA A 15 -4.458 9.465 5.926 1.00 0.00 O ATOM 244 CB ALA A 15 -4.600 6.403 5.509 1.00 0.00 C ATOM 0 H ALA A 15 -2.446 6.792 6.541 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.353 7.172 3.932 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.505 6.383 4.901 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.130 5.420 5.492 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.858 6.665 6.535 1.00 0.00 H new ATOM 250 N GLN A 16 -4.760 9.189 3.712 1.00 0.00 N ATOM 251 CA GLN A 16 -5.456 10.462 3.543 1.00 0.00 C ATOM 252 C GLN A 16 -6.961 10.313 3.811 1.00 0.00 C ATOM 253 O GLN A 16 -7.698 11.298 3.805 1.00 0.00 O ATOM 254 CB GLN A 16 -5.233 11.006 2.135 1.00 0.00 C ATOM 255 CG GLN A 16 -3.810 11.475 1.884 1.00 0.00 C ATOM 256 CD GLN A 16 -3.558 11.810 0.429 1.00 0.00 C ATOM 257 OE1 GLN A 16 -4.271 11.346 -0.461 1.00 0.00 O ATOM 258 NE2 GLN A 16 -2.536 12.620 0.178 1.00 0.00 N ATOM 0 H GLN A 16 -4.652 8.648 2.854 1.00 0.00 H new ATOM 0 HA GLN A 16 -5.046 11.164 4.269 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.485 10.231 1.411 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.917 11.837 1.963 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.607 12.354 2.496 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.114 10.698 2.201 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.971 12.982 0.947 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.316 12.881 -0.783 1.00 0.00 H new ATOM 267 N GLN A 17 -7.404 9.081 4.068 1.00 0.00 N ATOM 268 CA GLN A 17 -8.809 8.805 4.364 1.00 0.00 C ATOM 269 C GLN A 17 -8.910 7.712 5.424 1.00 0.00 C ATOM 270 O GLN A 17 -7.946 6.991 5.676 1.00 0.00 O ATOM 271 CB GLN A 17 -9.582 8.391 3.103 1.00 0.00 C ATOM 272 CG GLN A 17 -9.552 9.429 1.995 1.00 0.00 C ATOM 273 CD GLN A 17 -10.424 10.626 2.302 1.00 0.00 C ATOM 274 OE1 GLN A 17 -11.514 10.490 2.857 1.00 0.00 O ATOM 275 NE2 GLN A 17 -9.944 11.809 1.941 1.00 0.00 N ATOM 0 H GLN A 17 -6.805 8.255 4.077 1.00 0.00 H new ATOM 0 HA GLN A 17 -9.260 9.723 4.742 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.167 7.457 2.724 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -10.619 8.192 3.373 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -8.525 9.761 1.840 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -9.883 8.971 1.063 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.035 11.872 1.483 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -10.484 12.655 2.121 1.00 0.00 H new ATOM 284 N ASP A 18 -10.072 7.597 6.051 1.00 0.00 N ATOM 285 CA ASP A 18 -10.275 6.590 7.086 1.00 0.00 C ATOM 286 C ASP A 18 -10.358 5.180 6.496 1.00 0.00 C ATOM 287 O ASP A 18 -10.175 4.192 7.206 1.00 0.00 O ATOM 288 CB ASP A 18 -11.542 6.901 7.881 1.00 0.00 C ATOM 289 CG ASP A 18 -11.390 8.134 8.750 1.00 0.00 C ATOM 290 OD1 ASP A 18 -12.422 8.716 9.143 1.00 0.00 O ATOM 291 OD2 ASP A 18 -10.237 8.520 9.035 1.00 0.00 O ATOM 0 H ASP A 18 -10.885 8.184 5.864 1.00 0.00 H new ATOM 0 HA ASP A 18 -9.413 6.621 7.752 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -12.374 7.046 7.192 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -11.793 6.046 8.509 1.00 0.00 H new ATOM 297 N GLN A 19 -10.643 5.094 5.200 1.00 0.00 N ATOM 298 CA GLN A 19 -10.760 3.805 4.525 1.00 0.00 C ATOM 299 C GLN A 19 -9.421 3.314 3.965 1.00 0.00 C ATOM 300 O GLN A 19 -9.311 2.161 3.548 1.00 0.00 O ATOM 301 CB GLN A 19 -11.788 3.901 3.398 1.00 0.00 C ATOM 302 CG GLN A 19 -13.219 4.029 3.895 1.00 0.00 C ATOM 303 CD GLN A 19 -14.216 4.181 2.766 1.00 0.00 C ATOM 304 OE1 GLN A 19 -13.856 4.554 1.650 1.00 0.00 O ATOM 305 NE2 GLN A 19 -15.480 3.894 3.052 1.00 0.00 N ATOM 0 H GLN A 19 -10.797 5.901 4.596 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.087 3.079 5.269 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.550 4.761 2.772 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.708 3.016 2.767 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -13.475 3.149 4.485 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -13.293 4.890 4.559 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -15.734 3.588 3.991 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -16.198 3.979 2.332 1.00 0.00 H new ATOM 314 N GLU A 20 -8.404 4.176 3.957 1.00 0.00 N ATOM 315 CA GLU A 20 -7.087 3.786 3.442 1.00 0.00 C ATOM 316 C GLU A 20 -6.295 3.061 4.518 1.00 0.00 C ATOM 317 O GLU A 20 -6.779 2.853 5.631 1.00 0.00 O ATOM 318 CB GLU A 20 -6.277 4.977 2.908 1.00 0.00 C ATOM 319 CG GLU A 20 -7.113 6.206 2.635 1.00 0.00 C ATOM 320 CD GLU A 20 -6.420 7.271 1.814 1.00 0.00 C ATOM 321 OE1 GLU A 20 -7.121 8.181 1.341 1.00 0.00 O ATOM 322 OE2 GLU A 20 -5.189 7.207 1.655 1.00 0.00 O ATOM 0 H GLU A 20 -8.462 5.136 4.296 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.265 3.118 2.600 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.500 5.230 3.630 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.773 4.679 1.988 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.023 5.902 2.118 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.417 6.641 3.587 1.00 0.00 H new ATOM 330 N LEU A 21 -5.092 2.652 4.166 1.00 0.00 N ATOM 331 CA LEU A 21 -4.234 1.918 5.071 1.00 0.00 C ATOM 332 C LEU A 21 -2.890 2.617 5.276 1.00 0.00 C ATOM 333 O LEU A 21 -2.204 2.955 4.316 1.00 0.00 O ATOM 334 CB LEU A 21 -4.012 0.549 4.473 1.00 0.00 C ATOM 335 CG LEU A 21 -3.154 -0.397 5.287 1.00 0.00 C ATOM 336 CD1 LEU A 21 -3.960 -1.003 6.424 1.00 0.00 C ATOM 337 CD2 LEU A 21 -2.606 -1.469 4.364 1.00 0.00 C ATOM 0 H LEU A 21 -4.684 2.819 3.246 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.711 1.854 6.049 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.984 0.081 4.314 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.553 0.672 3.492 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.323 0.146 5.736 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.327 -1.680 6.998 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.325 -0.209 7.075 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.806 -1.556 6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.985 -2.159 4.936 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.433 -2.016 3.910 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.006 -1.004 3.582 1.00 0.00 H new ATOM 349 N ASP A 22 -2.519 2.816 6.538 1.00 0.00 N ATOM 350 CA ASP A 22 -1.256 3.467 6.876 1.00 0.00 C ATOM 351 C ASP A 22 -0.064 2.559 6.580 1.00 0.00 C ATOM 352 O ASP A 22 -0.155 1.337 6.703 1.00 0.00 O ATOM 353 CB ASP A 22 -1.249 3.855 8.356 1.00 0.00 C ATOM 354 CG ASP A 22 -2.224 4.974 8.663 1.00 0.00 C ATOM 355 OD1 ASP A 22 -2.592 5.132 9.846 1.00 0.00 O ATOM 356 OD2 ASP A 22 -2.619 5.691 7.721 1.00 0.00 O ATOM 0 H ASP A 22 -3.076 2.535 7.345 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.165 4.361 6.260 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.500 2.982 8.959 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.244 4.163 8.644 1.00 0.00 H new ATOM 362 N ILE A 23 1.056 3.165 6.202 1.00 0.00 N ATOM 363 CA ILE A 23 2.269 2.416 5.901 1.00 0.00 C ATOM 364 C ILE A 23 3.478 3.037 6.603 1.00 0.00 C ATOM 365 O ILE A 23 3.433 4.194 7.024 1.00 0.00 O ATOM 366 CB ILE A 23 2.524 2.341 4.375 1.00 0.00 C ATOM 367 CG1 ILE A 23 2.819 3.722 3.804 1.00 0.00 C ATOM 368 CG2 ILE A 23 1.320 1.743 3.667 1.00 0.00 C ATOM 369 CD1 ILE A 23 3.288 3.705 2.366 1.00 0.00 C ATOM 0 H ILE A 23 1.148 4.175 6.097 1.00 0.00 H new ATOM 0 HA ILE A 23 2.126 1.401 6.273 1.00 0.00 H new ATOM 0 HB ILE A 23 3.392 1.703 4.211 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.919 4.333 3.875 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.580 4.203 4.418 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.514 1.697 2.595 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.137 0.738 4.046 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.444 2.365 3.851 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.477 4.725 2.033 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.206 3.122 2.290 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.519 3.255 1.738 1.00 0.00 H new ATOM 381 N LYS A 24 4.554 2.266 6.723 1.00 0.00 N ATOM 382 CA LYS A 24 5.771 2.742 7.376 1.00 0.00 C ATOM 383 C LYS A 24 6.944 2.763 6.407 1.00 0.00 C ATOM 384 O LYS A 24 6.904 2.139 5.349 1.00 0.00 O ATOM 385 CB LYS A 24 6.128 1.862 8.570 1.00 0.00 C ATOM 386 CG LYS A 24 5.098 1.877 9.683 1.00 0.00 C ATOM 387 CD LYS A 24 5.505 0.955 10.820 1.00 0.00 C ATOM 388 CE LYS A 24 4.493 0.990 11.952 1.00 0.00 C ATOM 389 NZ LYS A 24 4.828 0.020 13.030 1.00 0.00 N ATOM 0 H LYS A 24 4.609 1.308 6.377 1.00 0.00 H new ATOM 0 HA LYS A 24 5.575 3.757 7.720 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.259 0.836 8.225 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.087 2.187 8.973 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.980 2.893 10.060 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.129 1.568 9.290 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.601 -0.065 10.447 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.485 1.250 11.197 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.451 1.996 12.370 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.501 0.767 11.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.112 0.076 13.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.843 -0.943 12.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.763 0.248 13.424 1.00 0.00 H new ATOM 403 N LYS A 25 7.986 3.491 6.784 1.00 0.00 N ATOM 404 CA LYS A 25 9.185 3.618 5.962 1.00 0.00 C ATOM 405 C LYS A 25 9.924 2.307 5.772 1.00 0.00 C ATOM 406 O LYS A 25 10.810 2.216 4.921 1.00 0.00 O ATOM 407 CB LYS A 25 10.129 4.664 6.552 1.00 0.00 C ATOM 408 CG LYS A 25 10.459 4.419 8.010 1.00 0.00 C ATOM 409 CD LYS A 25 11.348 5.507 8.577 1.00 0.00 C ATOM 410 CE LYS A 25 11.637 5.257 10.045 1.00 0.00 C ATOM 411 NZ LYS A 25 12.585 6.255 10.605 1.00 0.00 N ATOM 0 H LYS A 25 8.026 4.008 7.662 1.00 0.00 H new ATOM 0 HA LYS A 25 8.846 3.937 4.976 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.053 4.676 5.975 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.677 5.650 6.450 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.536 4.366 8.588 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.955 3.454 8.113 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.284 5.546 8.019 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.865 6.477 8.457 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.704 5.288 10.608 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.051 4.256 10.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.755 6.047 11.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 13.485 6.209 10.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.180 7.208 10.512 1.00 0.00 H new ATOM 425 N ASN A 26 9.570 1.292 6.539 1.00 0.00 N ATOM 426 CA ASN A 26 10.225 0.006 6.401 1.00 0.00 C ATOM 427 C ASN A 26 9.216 -1.132 6.495 1.00 0.00 C ATOM 428 O ASN A 26 9.575 -2.263 6.822 1.00 0.00 O ATOM 429 CB ASN A 26 11.306 -0.154 7.473 1.00 0.00 C ATOM 430 CG ASN A 26 12.492 0.764 7.248 1.00 0.00 C ATOM 431 OD1 ASN A 26 12.745 1.211 6.129 1.00 0.00 O ATOM 432 ND2 ASN A 26 13.228 1.046 8.316 1.00 0.00 N ATOM 0 H ASN A 26 8.843 1.332 7.254 1.00 0.00 H new ATOM 0 HA ASN A 26 10.693 -0.035 5.417 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.874 0.050 8.453 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.649 -1.188 7.486 1.00 0.00 H new ATOM 0 HD21 ASN A 26 14.041 1.656 8.229 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.981 0.653 9.224 1.00 0.00 H new ATOM 439 N GLU A 27 7.951 -0.832 6.210 1.00 0.00 N ATOM 440 CA GLU A 27 6.905 -1.840 6.270 1.00 0.00 C ATOM 441 C GLU A 27 6.567 -2.368 4.880 1.00 0.00 C ATOM 442 O GLU A 27 6.531 -1.616 3.905 1.00 0.00 O ATOM 443 CB GLU A 27 5.656 -1.268 6.944 1.00 0.00 C ATOM 444 CG GLU A 27 4.497 -2.244 7.009 1.00 0.00 C ATOM 445 CD GLU A 27 4.775 -3.422 7.923 1.00 0.00 C ATOM 446 OE1 GLU A 27 3.969 -4.377 7.920 1.00 0.00 O ATOM 447 OE2 GLU A 27 5.799 -3.395 8.639 1.00 0.00 O ATOM 0 H GLU A 27 7.630 0.097 5.937 1.00 0.00 H new ATOM 0 HA GLU A 27 7.274 -2.676 6.864 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.912 -0.954 7.956 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.339 -0.376 6.404 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.606 -1.721 7.357 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.280 -2.611 6.006 1.00 0.00 H new ATOM 455 N ARG A 28 6.325 -3.672 4.802 1.00 0.00 N ATOM 456 CA ARG A 28 5.994 -4.317 3.549 1.00 0.00 C ATOM 457 C ARG A 28 4.491 -4.357 3.347 1.00 0.00 C ATOM 458 O ARG A 28 3.751 -4.869 4.185 1.00 0.00 O ATOM 459 CB ARG A 28 6.572 -5.723 3.539 1.00 0.00 C ATOM 460 CG ARG A 28 8.083 -5.737 3.638 1.00 0.00 C ATOM 461 CD ARG A 28 8.644 -7.120 3.363 1.00 0.00 C ATOM 462 NE ARG A 28 10.101 -7.116 3.266 1.00 0.00 N ATOM 463 CZ ARG A 28 10.920 -6.891 4.292 1.00 0.00 C ATOM 464 NH1 ARG A 28 10.435 -6.675 5.510 1.00 0.00 N ATOM 465 NH2 ARG A 28 12.230 -6.894 4.102 1.00 0.00 N ATOM 0 H ARG A 28 6.354 -4.303 5.603 1.00 0.00 H new ATOM 0 HA ARG A 28 6.426 -3.745 2.728 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.153 -6.289 4.371 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.268 -6.230 2.623 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.502 -5.025 2.927 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.387 -5.411 4.633 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.337 -7.799 4.158 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.221 -7.504 2.435 1.00 0.00 H new ATOM 0 HE ARG A 28 10.519 -7.297 2.353 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.427 -6.681 5.666 1.00 0.00 H new ATOM 0 HH12 ARG A 28 11.071 -6.504 6.289 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.610 -7.068 3.172 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.859 -6.722 4.886 1.00 0.00 H new ATOM 479 N LEU A 29 4.047 -3.781 2.244 1.00 0.00 N ATOM 480 CA LEU A 29 2.637 -3.713 1.938 1.00 0.00 C ATOM 481 C LEU A 29 2.293 -4.518 0.681 1.00 0.00 C ATOM 482 O LEU A 29 3.081 -4.579 -0.262 1.00 0.00 O ATOM 483 CB LEU A 29 2.263 -2.259 1.712 1.00 0.00 C ATOM 484 CG LEU A 29 2.120 -1.371 2.949 1.00 0.00 C ATOM 485 CD1 LEU A 29 0.819 -1.680 3.666 1.00 0.00 C ATOM 486 CD2 LEU A 29 3.297 -1.497 3.907 1.00 0.00 C ATOM 0 H LEU A 29 4.651 -3.352 1.543 1.00 0.00 H new ATOM 0 HA LEU A 29 2.080 -4.138 2.773 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.017 -1.814 1.063 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.319 -2.234 1.168 1.00 0.00 H new ATOM 0 HG LEU A 29 2.109 -0.338 2.600 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.728 -1.042 4.545 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.019 -1.495 2.995 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.813 -2.725 3.974 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.139 -0.844 4.765 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.380 -2.529 4.247 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.215 -1.208 3.395 1.00 0.00 H new ATOM 498 N TRP A 30 1.106 -5.126 0.674 1.00 0.00 N ATOM 499 CA TRP A 30 0.654 -5.919 -0.468 1.00 0.00 C ATOM 500 C TRP A 30 -0.341 -5.147 -1.327 1.00 0.00 C ATOM 501 O TRP A 30 -1.485 -4.931 -0.926 1.00 0.00 O ATOM 502 CB TRP A 30 0.020 -7.211 0.019 1.00 0.00 C ATOM 503 CG TRP A 30 0.977 -8.055 0.787 1.00 0.00 C ATOM 504 CD1 TRP A 30 2.195 -8.478 0.361 1.00 0.00 C ATOM 505 CD2 TRP A 30 0.810 -8.558 2.109 1.00 0.00 C ATOM 506 NE1 TRP A 30 2.800 -9.249 1.325 1.00 0.00 N ATOM 507 CE2 TRP A 30 1.977 -9.314 2.414 1.00 0.00 C ATOM 508 CE3 TRP A 30 -0.216 -8.457 3.082 1.00 0.00 C ATOM 509 CZ2 TRP A 30 2.146 -9.971 3.655 1.00 0.00 C ATOM 510 CZ3 TRP A 30 -0.049 -9.103 4.312 1.00 0.00 C ATOM 511 CH2 TRP A 30 1.124 -9.854 4.589 1.00 0.00 C ATOM 0 H TRP A 30 0.441 -5.084 1.446 1.00 0.00 H new ATOM 0 HA TRP A 30 1.524 -6.146 -1.084 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -0.840 -6.977 0.647 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -0.353 -7.775 -0.836 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.628 -8.242 -0.600 1.00 0.00 H new ATOM 0 HE1 TRP A 30 3.712 -9.698 1.241 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -1.112 -7.890 2.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 3.037 -10.543 3.869 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.823 -9.029 5.061 1.00 0.00 H new ATOM 0 HH2 TRP A 30 1.224 -10.345 5.546 1.00 0.00 H new ATOM 522 N LEU A 31 0.099 -4.719 -2.507 1.00 0.00 N ATOM 523 CA LEU A 31 -0.755 -3.954 -3.411 1.00 0.00 C ATOM 524 C LEU A 31 -1.724 -4.848 -4.182 1.00 0.00 C ATOM 525 O LEU A 31 -1.425 -6.001 -4.488 1.00 0.00 O ATOM 526 CB LEU A 31 0.103 -3.147 -4.392 1.00 0.00 C ATOM 527 CG LEU A 31 0.919 -2.019 -3.759 1.00 0.00 C ATOM 528 CD1 LEU A 31 1.909 -1.440 -4.762 1.00 0.00 C ATOM 529 CD2 LEU A 31 0.000 -0.929 -3.235 1.00 0.00 C ATOM 0 H LEU A 31 1.041 -4.889 -2.859 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.349 -3.275 -2.799 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.786 -3.828 -4.900 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.548 -2.720 -5.155 1.00 0.00 H new ATOM 0 HG LEU A 31 1.481 -2.433 -2.922 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.479 -0.639 -4.290 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.591 -2.223 -5.094 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.367 -1.043 -5.620 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.597 -0.134 -2.788 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.588 -0.522 -4.058 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.669 -1.347 -2.483 1.00 0.00 H new ATOM 541 N LEU A 32 -2.889 -4.295 -4.494 1.00 0.00 N ATOM 542 CA LEU A 32 -3.911 -5.019 -5.245 1.00 0.00 C ATOM 543 C LEU A 32 -4.090 -4.405 -6.634 1.00 0.00 C ATOM 544 O LEU A 32 -4.446 -5.097 -7.588 1.00 0.00 O ATOM 545 CB LEU A 32 -5.244 -5.011 -4.492 1.00 0.00 C ATOM 546 CG LEU A 32 -5.192 -5.613 -3.088 1.00 0.00 C ATOM 547 CD1 LEU A 32 -4.864 -4.541 -2.074 1.00 0.00 C ATOM 548 CD2 LEU A 32 -6.508 -6.292 -2.744 1.00 0.00 C ATOM 0 H LEU A 32 -3.152 -3.343 -4.238 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.581 -6.052 -5.357 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.597 -3.982 -4.418 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.980 -5.559 -5.080 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.406 -6.368 -3.063 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.830 -4.981 -1.077 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.895 -4.101 -2.310 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.631 -3.767 -2.102 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.449 -6.713 -1.741 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.316 -5.561 -2.783 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.705 -7.089 -3.461 1.00 0.00 H new ATOM 560 N ASP A 33 -3.829 -3.102 -6.740 1.00 0.00 N ATOM 561 CA ASP A 33 -3.947 -2.388 -8.006 1.00 0.00 C ATOM 562 C ASP A 33 -3.165 -1.082 -7.950 1.00 0.00 C ATOM 563 O ASP A 33 -3.455 -0.206 -7.135 1.00 0.00 O ATOM 564 CB ASP A 33 -5.413 -2.108 -8.330 1.00 0.00 C ATOM 565 CG ASP A 33 -5.599 -1.559 -9.731 1.00 0.00 C ATOM 566 OD1 ASP A 33 -4.653 -0.931 -10.252 1.00 0.00 O ATOM 567 OD2 ASP A 33 -6.689 -1.757 -10.306 1.00 0.00 O ATOM 0 H ASP A 33 -3.533 -2.519 -5.957 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.531 -3.015 -8.794 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.988 -3.028 -8.223 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.813 -1.396 -7.607 1.00 0.00 H new ATOM 573 N ASP A 34 -2.164 -0.962 -8.816 1.00 0.00 N ATOM 574 CA ASP A 34 -1.329 0.234 -8.859 1.00 0.00 C ATOM 575 C ASP A 34 -1.515 1.020 -10.159 1.00 0.00 C ATOM 576 O ASP A 34 -0.735 1.925 -10.454 1.00 0.00 O ATOM 577 CB ASP A 34 0.139 -0.160 -8.709 1.00 0.00 C ATOM 578 CG ASP A 34 0.602 -1.104 -9.803 1.00 0.00 C ATOM 579 OD1 ASP A 34 -0.261 -1.743 -10.438 1.00 0.00 O ATOM 580 OD2 ASP A 34 1.828 -1.200 -10.024 1.00 0.00 O ATOM 0 H ASP A 34 -1.911 -1.678 -9.497 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.634 0.878 -8.035 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.756 0.738 -8.723 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.287 -0.633 -7.738 1.00 0.00 H new ATOM 586 N SER A 35 -2.539 0.675 -10.934 1.00 0.00 N ATOM 587 CA SER A 35 -2.799 1.358 -12.198 1.00 0.00 C ATOM 588 C SER A 35 -3.318 2.774 -11.966 1.00 0.00 C ATOM 589 O SER A 35 -2.984 3.699 -12.706 1.00 0.00 O ATOM 590 CB SER A 35 -3.814 0.565 -13.022 1.00 0.00 C ATOM 591 OG SER A 35 -5.098 0.606 -12.423 1.00 0.00 O ATOM 0 H SER A 35 -3.200 -0.070 -10.711 1.00 0.00 H new ATOM 0 HA SER A 35 -1.858 1.425 -12.744 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.867 0.973 -14.031 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.484 -0.470 -13.113 1.00 0.00 H new ATOM 0 HG SER A 35 -5.134 -0.035 -11.683 1.00 0.00 H new ATOM 597 N LYS A 36 -4.147 2.928 -10.943 1.00 0.00 N ATOM 598 CA LYS A 36 -4.734 4.223 -10.612 1.00 0.00 C ATOM 599 C LYS A 36 -3.815 5.070 -9.759 1.00 0.00 C ATOM 600 O LYS A 36 -2.905 4.566 -9.101 1.00 0.00 O ATOM 601 CB LYS A 36 -6.043 4.024 -9.861 1.00 0.00 C ATOM 602 CG LYS A 36 -7.175 3.505 -10.727 1.00 0.00 C ATOM 603 CD LYS A 36 -8.462 3.396 -9.932 1.00 0.00 C ATOM 604 CE LYS A 36 -9.596 2.838 -10.779 1.00 0.00 C ATOM 605 NZ LYS A 36 -10.828 2.581 -9.979 1.00 0.00 N ATOM 0 H LYS A 36 -4.431 2.169 -10.324 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.904 4.743 -11.555 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.877 3.326 -9.040 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.344 4.973 -9.417 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.323 4.172 -11.576 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.910 2.528 -11.132 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.303 2.753 -9.066 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.740 4.379 -9.552 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.826 3.539 -11.581 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.272 1.910 -11.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.572 2.202 -10.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.618 1.892 -9.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.155 3.470 -9.550 1.00 0.00 H new ATOM 619 N THR A 37 -4.094 6.372 -9.751 1.00 0.00 N ATOM 620 CA THR A 37 -3.334 7.322 -8.948 1.00 0.00 C ATOM 621 C THR A 37 -3.351 6.870 -7.495 1.00 0.00 C ATOM 622 O THR A 37 -2.340 6.913 -6.794 1.00 0.00 O ATOM 623 CB THR A 37 -3.942 8.720 -9.061 1.00 0.00 C ATOM 624 OG1 THR A 37 -5.325 8.707 -8.768 1.00 0.00 O ATOM 625 CG2 THR A 37 -3.781 9.344 -10.428 1.00 0.00 C ATOM 0 H THR A 37 -4.846 6.793 -10.296 1.00 0.00 H new ATOM 0 HA THR A 37 -2.307 7.360 -9.312 1.00 0.00 H new ATOM 0 HB THR A 37 -3.389 9.316 -8.334 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.468 9.024 -7.852 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.237 10.334 -10.432 1.00 0.00 H new ATOM 0 HG22 THR A 37 -2.721 9.431 -10.665 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.269 8.717 -11.174 1.00 0.00 H new ATOM 633 N TRP A 38 -4.520 6.395 -7.082 1.00 0.00 N ATOM 634 CA TRP A 38 -4.715 5.870 -5.731 1.00 0.00 C ATOM 635 C TRP A 38 -4.465 4.365 -5.747 1.00 0.00 C ATOM 636 O TRP A 38 -4.949 3.663 -6.635 1.00 0.00 O ATOM 637 CB TRP A 38 -6.129 6.175 -5.213 1.00 0.00 C ATOM 638 CG TRP A 38 -6.425 7.643 -5.116 1.00 0.00 C ATOM 639 CD1 TRP A 38 -6.636 8.505 -6.150 1.00 0.00 C ATOM 640 CD2 TRP A 38 -6.545 8.414 -3.921 1.00 0.00 C ATOM 641 NE1 TRP A 38 -6.850 9.781 -5.677 1.00 0.00 N ATOM 642 CE2 TRP A 38 -6.803 9.758 -4.312 1.00 0.00 C ATOM 643 CE3 TRP A 38 -6.452 8.111 -2.544 1.00 0.00 C ATOM 644 CZ2 TRP A 38 -6.967 10.801 -3.367 1.00 0.00 C ATOM 645 CZ3 TRP A 38 -6.614 9.141 -1.609 1.00 0.00 C ATOM 646 CH2 TRP A 38 -6.868 10.470 -2.021 1.00 0.00 C ATOM 0 H TRP A 38 -5.355 6.362 -7.667 1.00 0.00 H new ATOM 0 HA TRP A 38 -4.010 6.355 -5.056 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -6.859 5.708 -5.874 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -6.253 5.721 -4.230 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -6.636 8.227 -7.194 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -7.016 10.607 -6.252 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -6.259 7.100 -2.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -7.162 11.816 -3.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -6.544 8.917 -0.555 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -6.987 11.242 -1.275 1.00 0.00 H new ATOM 657 N TRP A 39 -3.683 3.873 -4.793 1.00 0.00 N ATOM 658 CA TRP A 39 -3.350 2.452 -4.748 1.00 0.00 C ATOM 659 C TRP A 39 -4.067 1.712 -3.634 1.00 0.00 C ATOM 660 O TRP A 39 -4.150 2.194 -2.509 1.00 0.00 O ATOM 661 CB TRP A 39 -1.849 2.276 -4.557 1.00 0.00 C ATOM 662 CG TRP A 39 -1.042 2.587 -5.775 1.00 0.00 C ATOM 663 CD1 TRP A 39 -1.459 3.234 -6.903 1.00 0.00 C ATOM 664 CD2 TRP A 39 0.329 2.259 -5.981 1.00 0.00 C ATOM 665 NE1 TRP A 39 -0.427 3.332 -7.806 1.00 0.00 N ATOM 666 CE2 TRP A 39 0.689 2.743 -7.268 1.00 0.00 C ATOM 667 CE3 TRP A 39 1.306 1.598 -5.196 1.00 0.00 C ATOM 668 CZ2 TRP A 39 1.995 2.583 -7.793 1.00 0.00 C ATOM 669 CZ3 TRP A 39 2.595 1.435 -5.710 1.00 0.00 C ATOM 670 CH2 TRP A 39 2.933 1.927 -7.000 1.00 0.00 C ATOM 0 H TRP A 39 -3.270 4.431 -4.045 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.676 2.028 -5.698 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -1.519 2.919 -3.741 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -1.650 1.248 -4.254 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -2.457 3.614 -7.063 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -0.482 3.771 -8.725 1.00 0.00 H new ATOM 0 HE3 TRP A 39 1.058 1.225 -4.213 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 2.254 2.956 -8.773 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.344 0.929 -5.120 1.00 0.00 H new ATOM 0 HH2 TRP A 39 3.937 1.789 -7.373 1.00 0.00 H new ATOM 681 N ARG A 40 -4.536 0.510 -3.955 1.00 0.00 N ATOM 682 CA ARG A 40 -5.207 -0.345 -2.988 1.00 0.00 C ATOM 683 C ARG A 40 -4.206 -1.325 -2.412 1.00 0.00 C ATOM 684 O ARG A 40 -3.468 -1.976 -3.154 1.00 0.00 O ATOM 685 CB ARG A 40 -6.351 -1.108 -3.646 1.00 0.00 C ATOM 686 CG ARG A 40 -7.340 -1.704 -2.656 1.00 0.00 C ATOM 687 CD ARG A 40 -8.419 -2.512 -3.363 1.00 0.00 C ATOM 688 NE ARG A 40 -9.290 -3.213 -2.418 1.00 0.00 N ATOM 689 CZ ARG A 40 -10.018 -4.291 -2.723 1.00 0.00 C ATOM 690 NH1 ARG A 40 -9.987 -4.807 -3.946 1.00 0.00 N ATOM 691 NH2 ARG A 40 -10.782 -4.855 -1.796 1.00 0.00 N ATOM 0 H ARG A 40 -4.461 0.105 -4.888 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.620 0.276 -2.193 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.884 -0.436 -4.318 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.937 -1.909 -4.258 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.809 -2.343 -1.950 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.803 -0.905 -2.077 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -9.019 -1.848 -3.985 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.951 -3.236 -4.030 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.345 -2.855 -1.464 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.403 -4.380 -4.665 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.547 -5.630 -4.167 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.812 -4.465 -0.854 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.339 -5.678 -2.026 1.00 0.00 H new ATOM 705 N VAL A 41 -4.150 -1.406 -1.095 1.00 0.00 N ATOM 706 CA VAL A 41 -3.195 -2.282 -0.451 1.00 0.00 C ATOM 707 C VAL A 41 -3.777 -2.968 0.790 1.00 0.00 C ATOM 708 O VAL A 41 -4.761 -2.506 1.364 1.00 0.00 O ATOM 709 CB VAL A 41 -1.923 -1.468 -0.118 1.00 0.00 C ATOM 710 CG1 VAL A 41 -2.020 -0.724 1.205 1.00 0.00 C ATOM 711 CG2 VAL A 41 -0.710 -2.357 -0.137 1.00 0.00 C ATOM 0 H VAL A 41 -4.749 -0.881 -0.458 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.939 -3.090 -1.136 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.827 -0.709 -0.894 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.096 -0.172 1.381 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.858 -0.027 1.170 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.176 -1.438 2.014 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.176 -1.768 0.099 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.828 -3.149 0.603 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.598 -2.799 -1.127 1.00 0.00 H new ATOM 721 N ARG A 42 -3.158 -4.079 1.187 1.00 0.00 N ATOM 722 CA ARG A 42 -3.611 -4.838 2.349 1.00 0.00 C ATOM 723 C ARG A 42 -2.486 -5.011 3.373 1.00 0.00 C ATOM 724 O ARG A 42 -1.331 -5.222 3.005 1.00 0.00 O ATOM 725 CB ARG A 42 -4.109 -6.217 1.906 1.00 0.00 C ATOM 726 CG ARG A 42 -4.645 -7.060 3.049 1.00 0.00 C ATOM 727 CD ARG A 42 -5.184 -8.392 2.555 1.00 0.00 C ATOM 728 NE ARG A 42 -5.719 -9.207 3.645 1.00 0.00 N ATOM 729 CZ ARG A 42 -6.492 -10.277 3.467 1.00 0.00 C ATOM 730 NH1 ARG A 42 -6.831 -10.671 2.243 1.00 0.00 N ATOM 731 NH2 ARG A 42 -6.930 -10.957 4.516 1.00 0.00 N ATOM 0 H ARG A 42 -2.341 -4.473 0.720 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.422 -4.282 2.818 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.893 -6.089 1.160 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.292 -6.752 1.422 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.852 -7.235 3.776 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.436 -6.515 3.564 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.967 -8.215 1.817 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.388 -8.940 2.050 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.486 -8.939 4.601 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.499 -10.152 1.430 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -7.423 -11.492 2.117 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.675 -10.661 5.458 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -7.522 -11.777 4.381 1.00 0.00 H new ATOM 745 N ASN A 43 -2.834 -4.934 4.661 1.00 0.00 N ATOM 746 CA ASN A 43 -1.842 -5.100 5.737 1.00 0.00 C ATOM 747 C ASN A 43 -2.061 -6.409 6.485 1.00 0.00 C ATOM 748 O ASN A 43 -3.136 -7.005 6.418 1.00 0.00 O ATOM 749 CB ASN A 43 -1.915 -3.942 6.745 1.00 0.00 C ATOM 750 CG ASN A 43 -0.767 -3.931 7.739 1.00 0.00 C ATOM 751 OD1 ASN A 43 0.231 -4.631 7.572 1.00 0.00 O ATOM 752 ND2 ASN A 43 -0.906 -3.121 8.783 1.00 0.00 N ATOM 0 H ASN A 43 -3.785 -4.760 4.986 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.860 -5.108 5.264 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.923 -2.997 6.201 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.857 -4.004 7.290 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.168 -3.062 9.485 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.751 -2.558 8.883 1.00 0.00 H new ATOM 759 N ALA A 44 -1.038 -6.833 7.221 1.00 0.00 N ATOM 760 CA ALA A 44 -1.113 -8.052 8.014 1.00 0.00 C ATOM 761 C ALA A 44 -2.234 -7.961 9.051 1.00 0.00 C ATOM 762 O ALA A 44 -2.708 -8.978 9.555 1.00 0.00 O ATOM 763 CB ALA A 44 0.221 -8.314 8.693 1.00 0.00 C ATOM 0 H ALA A 44 -0.144 -6.346 7.284 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.339 -8.884 7.347 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.155 -9.228 9.284 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.998 -8.426 7.937 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.468 -7.477 9.346 1.00 0.00 H new ATOM 769 N ALA A 45 -2.672 -6.733 9.352 1.00 0.00 N ATOM 770 CA ALA A 45 -3.750 -6.515 10.309 1.00 0.00 C ATOM 771 C ALA A 45 -5.128 -6.812 9.697 1.00 0.00 C ATOM 772 O ALA A 45 -6.152 -6.568 10.333 1.00 0.00 O ATOM 773 CB ALA A 45 -3.705 -5.081 10.831 1.00 0.00 C ATOM 0 H ALA A 45 -2.293 -5.878 8.944 1.00 0.00 H new ATOM 0 HA ALA A 45 -3.602 -7.208 11.137 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.514 -4.928 11.545 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.749 -4.903 11.323 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.820 -4.387 9.998 1.00 0.00 H new ATOM 779 N ASN A 46 -5.152 -7.324 8.459 1.00 0.00 N ATOM 780 CA ASN A 46 -6.393 -7.637 7.767 1.00 0.00 C ATOM 781 C ASN A 46 -7.183 -6.370 7.456 1.00 0.00 C ATOM 782 O ASN A 46 -8.406 -6.399 7.321 1.00 0.00 O ATOM 783 CB ASN A 46 -7.232 -8.623 8.579 1.00 0.00 C ATOM 784 CG ASN A 46 -6.598 -9.999 8.638 1.00 0.00 C ATOM 785 OD1 ASN A 46 -5.770 -10.349 7.798 1.00 0.00 O ATOM 786 ND2 ASN A 46 -6.984 -10.791 9.633 1.00 0.00 N ATOM 0 H ASN A 46 -4.312 -7.529 7.918 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.140 -8.110 6.818 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.361 -8.240 9.591 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.226 -8.701 8.138 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -6.591 -11.728 9.721 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.674 -10.462 10.309 1.00 0.00 H new ATOM 793 N ARG A 47 -6.463 -5.258 7.321 1.00 0.00 N ATOM 794 CA ARG A 47 -7.072 -3.976 7.002 1.00 0.00 C ATOM 795 C ARG A 47 -6.622 -3.520 5.620 1.00 0.00 C ATOM 796 O ARG A 47 -5.426 -3.447 5.341 1.00 0.00 O ATOM 797 CB ARG A 47 -6.696 -2.931 8.051 1.00 0.00 C ATOM 798 CG ARG A 47 -7.362 -1.582 7.834 1.00 0.00 C ATOM 799 CD ARG A 47 -6.946 -0.588 8.905 1.00 0.00 C ATOM 800 NE ARG A 47 -7.505 -0.929 10.213 1.00 0.00 N ATOM 801 CZ ARG A 47 -8.667 -0.472 10.686 1.00 0.00 C ATOM 802 NH1 ARG A 47 -9.426 0.348 9.968 1.00 0.00 N ATOM 803 NH2 ARG A 47 -9.075 -0.849 11.890 1.00 0.00 N ATOM 0 H ARG A 47 -5.449 -5.224 7.429 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.156 -4.091 7.003 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -6.967 -3.306 9.038 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -5.614 -2.797 8.047 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -7.095 -1.195 6.851 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -8.445 -1.702 7.846 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.858 -0.560 8.971 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -7.274 0.412 8.620 1.00 0.00 H new ATOM 0 HE ARG A 47 -6.968 -1.562 10.807 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -9.124 0.639 9.038 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -10.311 0.687 10.346 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -8.502 -1.483 12.447 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -9.961 -0.505 12.259 1.00 0.00 H new ATOM 817 N THR A 48 -7.583 -3.232 4.751 1.00 0.00 N ATOM 818 CA THR A 48 -7.268 -2.802 3.394 1.00 0.00 C ATOM 819 C THR A 48 -7.794 -1.401 3.115 1.00 0.00 C ATOM 820 O THR A 48 -8.868 -1.023 3.584 1.00 0.00 O ATOM 821 CB THR A 48 -7.870 -3.782 2.382 1.00 0.00 C ATOM 822 OG1 THR A 48 -9.284 -3.889 2.522 1.00 0.00 O ATOM 823 CG2 THR A 48 -7.297 -5.167 2.513 1.00 0.00 C ATOM 0 H THR A 48 -8.580 -3.288 4.959 1.00 0.00 H new ATOM 0 HA THR A 48 -6.183 -2.786 3.295 1.00 0.00 H new ATOM 0 HB THR A 48 -7.618 -3.371 1.405 1.00 0.00 H new ATOM 0 HG1 THR A 48 -9.631 -4.521 1.859 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.757 -5.822 1.773 1.00 0.00 H new ATOM 0 HG22 THR A 48 -6.220 -5.132 2.348 1.00 0.00 H new ATOM 0 HG23 THR A 48 -7.498 -5.551 3.513 1.00 0.00 H new ATOM 831 N GLY A 49 -7.031 -0.636 2.347 1.00 0.00 N ATOM 832 CA GLY A 49 -7.438 0.713 2.019 1.00 0.00 C ATOM 833 C GLY A 49 -6.714 1.266 0.802 1.00 0.00 C ATOM 834 O GLY A 49 -5.787 0.638 0.293 1.00 0.00 O ATOM 0 H GLY A 49 -6.139 -0.926 1.946 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.512 0.729 1.836 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.251 1.362 2.874 1.00 0.00 H new ATOM 838 N TYR A 50 -7.139 2.439 0.324 1.00 0.00 N ATOM 839 CA TYR A 50 -6.513 3.044 -0.850 1.00 0.00 C ATOM 840 C TYR A 50 -5.606 4.210 -0.476 1.00 0.00 C ATOM 841 O TYR A 50 -6.081 5.288 -0.125 1.00 0.00 O ATOM 842 CB TYR A 50 -7.562 3.551 -1.838 1.00 0.00 C ATOM 843 CG TYR A 50 -8.452 2.475 -2.401 1.00 0.00 C ATOM 844 CD1 TYR A 50 -9.635 2.096 -1.737 1.00 0.00 C ATOM 845 CD2 TYR A 50 -8.128 1.827 -3.611 1.00 0.00 C ATOM 846 CE1 TYR A 50 -10.471 1.097 -2.259 1.00 0.00 C ATOM 847 CE2 TYR A 50 -8.962 0.829 -4.142 1.00 0.00 C ATOM 848 CZ TYR A 50 -10.130 0.468 -3.461 1.00 0.00 C ATOM 849 OH TYR A 50 -10.946 -0.509 -3.977 1.00 0.00 O ATOM 0 H TYR A 50 -7.904 2.981 0.727 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.915 2.258 -1.312 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.183 4.297 -1.341 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -7.056 4.055 -2.661 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.903 2.582 -0.811 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -7.226 2.102 -4.137 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -11.373 0.815 -1.736 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -8.703 0.343 -5.071 1.00 0.00 H new ATOM 0 HH TYR A 50 -10.708 -0.673 -4.913 1.00 0.00 H new ATOM 859 N VAL A 51 -4.299 4.000 -0.584 1.00 0.00 N ATOM 860 CA VAL A 51 -3.339 5.050 -0.280 1.00 0.00 C ATOM 861 C VAL A 51 -2.432 5.334 -1.473 1.00 0.00 C ATOM 862 O VAL A 51 -1.701 4.448 -1.918 1.00 0.00 O ATOM 863 CB VAL A 51 -2.443 4.685 0.912 1.00 0.00 C ATOM 864 CG1 VAL A 51 -3.242 4.750 2.190 1.00 0.00 C ATOM 865 CG2 VAL A 51 -1.810 3.309 0.725 1.00 0.00 C ATOM 0 H VAL A 51 -3.883 3.116 -0.878 1.00 0.00 H new ATOM 0 HA VAL A 51 -3.930 5.932 -0.035 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.630 5.408 0.972 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -2.602 4.490 3.033 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -3.629 5.760 2.326 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.073 4.047 2.136 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -1.181 3.078 1.585 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.594 2.557 0.636 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -1.202 3.308 -0.180 1.00 0.00 H new ATOM 875 N PRO A 52 -2.426 6.575 -2.003 1.00 0.00 N ATOM 876 CA PRO A 52 -1.560 6.945 -3.131 1.00 0.00 C ATOM 877 C PRO A 52 -0.089 7.087 -2.721 1.00 0.00 C ATOM 878 O PRO A 52 0.644 7.897 -3.287 1.00 0.00 O ATOM 879 CB PRO A 52 -2.110 8.302 -3.569 1.00 0.00 C ATOM 880 CG PRO A 52 -2.712 8.878 -2.333 1.00 0.00 C ATOM 881 CD PRO A 52 -3.247 7.714 -1.548 1.00 0.00 C ATOM 0 HA PRO A 52 -1.570 6.185 -3.912 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.320 8.942 -3.961 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.853 8.193 -4.359 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -1.968 9.427 -1.757 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.508 9.581 -2.578 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -3.147 7.876 -0.475 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.306 7.549 -1.748 1.00 0.00 H new ATOM 889 N SER A 53 0.334 6.301 -1.732 1.00 0.00 N ATOM 890 CA SER A 53 1.694 6.336 -1.240 1.00 0.00 C ATOM 891 C SER A 53 2.681 5.957 -2.329 1.00 0.00 C ATOM 892 O SER A 53 2.985 4.780 -2.528 1.00 0.00 O ATOM 893 CB SER A 53 1.839 5.382 -0.052 1.00 0.00 C ATOM 894 OG SER A 53 1.706 4.033 -0.466 1.00 0.00 O ATOM 0 H SER A 53 -0.263 5.625 -1.255 1.00 0.00 H new ATOM 0 HA SER A 53 1.915 7.354 -0.921 1.00 0.00 H new ATOM 0 HB2 SER A 53 2.811 5.527 0.420 1.00 0.00 H new ATOM 0 HB3 SER A 53 1.083 5.612 0.699 1.00 0.00 H new ATOM 0 HG SER A 53 1.988 3.948 -1.401 1.00 0.00 H new ATOM 900 N ASN A 54 3.204 6.965 -3.009 1.00 0.00 N ATOM 901 CA ASN A 54 4.189 6.734 -4.053 1.00 0.00 C ATOM 902 C ASN A 54 5.570 6.475 -3.443 1.00 0.00 C ATOM 903 O ASN A 54 6.523 6.157 -4.153 1.00 0.00 O ATOM 904 CB ASN A 54 4.238 7.929 -5.003 1.00 0.00 C ATOM 905 CG ASN A 54 2.904 8.165 -5.682 1.00 0.00 C ATOM 906 OD1 ASN A 54 2.313 9.238 -5.560 1.00 0.00 O ATOM 907 ND2 ASN A 54 2.420 7.156 -6.397 1.00 0.00 N ATOM 0 H ASN A 54 2.965 7.945 -2.858 1.00 0.00 H new ATOM 0 HA ASN A 54 3.896 5.850 -4.619 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.526 8.822 -4.449 1.00 0.00 H new ATOM 0 HB3 ASN A 54 5.005 7.761 -5.759 1.00 0.00 H new ATOM 0 HD21 ASN A 54 1.523 7.252 -6.873 1.00 0.00 H new ATOM 0 HD22 ASN A 54 2.945 6.285 -6.470 1.00 0.00 H new ATOM 914 N TYR A 55 5.663 6.601 -2.118 1.00 0.00 N ATOM 915 CA TYR A 55 6.899 6.371 -1.402 1.00 0.00 C ATOM 916 C TYR A 55 7.248 4.881 -1.354 1.00 0.00 C ATOM 917 O TYR A 55 8.345 4.504 -0.942 1.00 0.00 O ATOM 918 CB TYR A 55 6.754 6.915 0.014 1.00 0.00 C ATOM 919 CG TYR A 55 6.707 8.427 0.082 1.00 0.00 C ATOM 920 CD1 TYR A 55 7.886 9.198 0.203 1.00 0.00 C ATOM 921 CD2 TYR A 55 5.472 9.107 0.019 1.00 0.00 C ATOM 922 CE1 TYR A 55 7.831 10.604 0.257 1.00 0.00 C ATOM 923 CE2 TYR A 55 5.411 10.510 0.075 1.00 0.00 C ATOM 924 CZ TYR A 55 6.591 11.251 0.193 1.00 0.00 C ATOM 925 OH TYR A 55 6.532 12.624 0.242 1.00 0.00 O ATOM 0 H TYR A 55 4.880 6.865 -1.521 1.00 0.00 H new ATOM 0 HA TYR A 55 7.707 6.883 -1.924 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.844 6.511 0.458 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.588 6.558 0.618 1.00 0.00 H new ATOM 0 HD1 TYR A 55 8.843 8.701 0.255 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.558 8.539 -0.074 1.00 0.00 H new ATOM 0 HE1 TYR A 55 8.740 11.180 0.347 1.00 0.00 H new ATOM 0 HE2 TYR A 55 4.457 11.014 0.027 1.00 0.00 H new ATOM 0 HH TYR A 55 5.597 12.914 0.185 1.00 0.00 H new ATOM 935 N VAL A 56 6.312 4.030 -1.771 1.00 0.00 N ATOM 936 CA VAL A 56 6.537 2.596 -1.764 1.00 0.00 C ATOM 937 C VAL A 56 6.413 2.027 -3.171 1.00 0.00 C ATOM 938 O VAL A 56 5.538 2.418 -3.941 1.00 0.00 O ATOM 939 CB VAL A 56 5.543 1.884 -0.822 1.00 0.00 C ATOM 940 CG1 VAL A 56 4.108 2.214 -1.200 1.00 0.00 C ATOM 941 CG2 VAL A 56 5.770 0.378 -0.815 1.00 0.00 C ATOM 0 H VAL A 56 5.395 4.313 -2.116 1.00 0.00 H new ATOM 0 HA VAL A 56 7.549 2.420 -1.398 1.00 0.00 H new ATOM 0 HB VAL A 56 5.722 2.251 0.189 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.426 1.701 -0.522 1.00 0.00 H new ATOM 0 HG12 VAL A 56 3.951 3.290 -1.127 1.00 0.00 H new ATOM 0 HG13 VAL A 56 3.917 1.888 -2.222 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.054 -0.095 -0.142 1.00 0.00 H new ATOM 0 HG22 VAL A 56 5.635 -0.015 -1.823 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.783 0.164 -0.475 1.00 0.00 H new ATOM 951 N GLU A 57 7.300 1.099 -3.489 1.00 0.00 N ATOM 952 CA GLU A 57 7.307 0.461 -4.794 1.00 0.00 C ATOM 953 C GLU A 57 7.702 -1.001 -4.658 1.00 0.00 C ATOM 954 O GLU A 57 8.294 -1.401 -3.655 1.00 0.00 O ATOM 955 CB GLU A 57 8.268 1.186 -5.739 1.00 0.00 C ATOM 956 CG GLU A 57 7.786 2.568 -6.155 1.00 0.00 C ATOM 957 CD GLU A 57 8.750 3.264 -7.096 1.00 0.00 C ATOM 958 OE1 GLU A 57 9.664 3.958 -6.603 1.00 0.00 O ATOM 959 OE2 GLU A 57 8.591 3.115 -8.326 1.00 0.00 O ATOM 0 H GLU A 57 8.029 0.769 -2.856 1.00 0.00 H new ATOM 0 HA GLU A 57 6.303 0.516 -5.215 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.240 1.280 -5.254 1.00 0.00 H new ATOM 0 HB3 GLU A 57 8.415 0.578 -6.631 1.00 0.00 H new ATOM 0 HG2 GLU A 57 6.813 2.479 -6.638 1.00 0.00 H new ATOM 0 HG3 GLU A 57 7.645 3.182 -5.266 1.00 0.00 H new ATOM 967 N ARG A 58 7.369 -1.797 -5.662 1.00 0.00 N ATOM 968 CA ARG A 58 7.689 -3.215 -5.639 1.00 0.00 C ATOM 969 C ARG A 58 9.191 -3.436 -5.770 1.00 0.00 C ATOM 970 O ARG A 58 9.862 -2.770 -6.558 1.00 0.00 O ATOM 971 CB ARG A 58 6.951 -3.948 -6.759 1.00 0.00 C ATOM 972 CG ARG A 58 7.218 -5.445 -6.783 1.00 0.00 C ATOM 973 CD ARG A 58 6.446 -6.135 -7.896 1.00 0.00 C ATOM 974 NE ARG A 58 6.703 -7.575 -7.928 1.00 0.00 N ATOM 975 CZ ARG A 58 7.681 -8.156 -8.626 1.00 0.00 C ATOM 976 NH1 ARG A 58 8.517 -7.435 -9.365 1.00 0.00 N ATOM 977 NH2 ARG A 58 7.826 -9.472 -8.575 1.00 0.00 N ATOM 0 H ARG A 58 6.879 -1.486 -6.501 1.00 0.00 H new ATOM 0 HA ARG A 58 7.364 -3.618 -4.680 1.00 0.00 H new ATOM 0 HB2 ARG A 58 5.880 -3.780 -6.648 1.00 0.00 H new ATOM 0 HB3 ARG A 58 7.244 -3.519 -7.717 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.285 -5.622 -6.916 1.00 0.00 H new ATOM 0 HG3 ARG A 58 6.940 -5.880 -5.823 1.00 0.00 H new ATOM 0 HD2 ARG A 58 5.379 -5.960 -7.760 1.00 0.00 H new ATOM 0 HD3 ARG A 58 6.721 -5.696 -8.855 1.00 0.00 H new ATOM 0 HE ARG A 58 6.091 -8.178 -7.378 1.00 0.00 H new ATOM 0 HH11 ARG A 58 8.417 -6.421 -9.405 1.00 0.00 H new ATOM 0 HH12 ARG A 58 9.259 -7.896 -9.892 1.00 0.00 H new ATOM 0 HH21 ARG A 58 7.193 -10.033 -8.005 1.00 0.00 H new ATOM 0 HH22 ARG A 58 8.571 -9.924 -9.105 1.00 0.00 H new ATOM 991 N LYS A 59 9.709 -4.376 -4.989 1.00 0.00 N ATOM 992 CA LYS A 59 11.132 -4.689 -5.011 1.00 0.00 C ATOM 993 C LYS A 59 11.372 -6.084 -5.579 1.00 0.00 C ATOM 994 O LYS A 59 10.435 -6.644 -6.186 1.00 0.00 O ATOM 995 CB LYS A 59 11.710 -4.594 -3.601 1.00 0.00 C ATOM 996 CG LYS A 59 11.779 -3.176 -3.065 1.00 0.00 C ATOM 997 CD LYS A 59 12.314 -3.155 -1.649 1.00 0.00 C ATOM 998 CE LYS A 59 12.448 -1.741 -1.116 1.00 0.00 C ATOM 999 NZ LYS A 59 12.746 -1.713 0.345 1.00 0.00 N ATOM 0 H LYS A 59 9.164 -4.935 -4.332 1.00 0.00 H new ATOM 0 HA LYS A 59 11.632 -3.965 -5.654 1.00 0.00 H new ATOM 0 HB2 LYS A 59 11.103 -5.199 -2.927 1.00 0.00 H new ATOM 0 HB3 LYS A 59 12.712 -5.023 -3.599 1.00 0.00 H new ATOM 0 HG2 LYS A 59 12.419 -2.571 -3.708 1.00 0.00 H new ATOM 0 HG3 LYS A 59 10.787 -2.726 -3.089 1.00 0.00 H new ATOM 0 HD2 LYS A 59 11.649 -3.726 -1.001 1.00 0.00 H new ATOM 0 HD3 LYS A 59 13.286 -3.647 -1.621 1.00 0.00 H new ATOM 0 HE2 LYS A 59 13.242 -1.225 -1.656 1.00 0.00 H new ATOM 0 HE3 LYS A 59 11.525 -1.194 -1.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 12.208 -0.945 0.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 12.475 -2.622 0.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 13.764 -1.553 0.489 1.00 0.00 H new