USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 343 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 Single : A 6 THR OG1 : rot -23:sc= 0.417 USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.471 F(o=-1.4,f=-0.47) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.214 X(o=-0.21,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 34:sc= 0.0805 USER MOD Single : A 24 LYS NZ :NH3+ -152:sc= -0.328 (180deg=-1.41!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 160:sc= -0.263 (180deg=-0.932) USER MOD Single : A 33 ASN : amide:sc= -0.387 K(o=-0.39,f=-2.9!) USER MOD Single : A 36 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0399) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -10.113 -2.982 -7.717 1.00 0.00 N ATOM 2 CA THR A 6 -9.436 -1.867 -8.429 1.00 0.00 C ATOM 3 C THR A 6 -8.192 -1.407 -7.676 1.00 0.00 C ATOM 4 O THR A 6 -7.071 -1.549 -8.163 1.00 0.00 O ATOM 5 CB THR A 6 -10.424 -0.709 -8.572 1.00 0.00 C ATOM 6 OG1 THR A 6 -11.120 -0.491 -7.359 1.00 0.00 O ATOM 7 CG2 THR A 6 -11.454 -0.933 -9.659 1.00 0.00 C ATOM 0 HA THR A 6 -9.116 -2.212 -9.412 1.00 0.00 H new ATOM 0 HB THR A 6 -9.818 0.157 -8.840 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.107 -1.311 -6.823 1.00 0.00 H new ATOM 0 HG21 THR A 6 -12.124 -0.075 -9.708 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.950 -1.055 -10.618 1.00 0.00 H new ATOM 0 HG23 THR A 6 -12.030 -1.831 -9.435 1.00 0.00 H new ATOM 15 N CYS A 7 -8.399 -0.854 -6.485 1.00 0.00 N ATOM 16 CA CYS A 7 -7.294 -0.372 -5.664 1.00 0.00 C ATOM 17 C CYS A 7 -7.363 -0.954 -4.260 1.00 0.00 C ATOM 18 O CYS A 7 -8.428 -1.013 -3.645 1.00 0.00 O ATOM 19 CB CYS A 7 -7.303 1.156 -5.600 1.00 0.00 C ATOM 20 SG CYS A 7 -6.193 1.957 -6.802 1.00 0.00 S ATOM 0 H CYS A 7 -9.321 -0.729 -6.067 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.363 -0.701 -6.126 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.320 1.510 -5.769 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.019 1.469 -4.595 1.00 0.00 H new ATOM 25 N ILE A 8 -6.214 -1.391 -3.770 1.00 0.00 N ATOM 26 CA ILE A 8 -6.108 -1.982 -2.453 1.00 0.00 C ATOM 27 C ILE A 8 -6.073 -0.907 -1.365 1.00 0.00 C ATOM 28 O ILE A 8 -5.957 0.283 -1.658 1.00 0.00 O ATOM 29 CB ILE A 8 -4.843 -2.869 -2.383 1.00 0.00 C ATOM 30 CG1 ILE A 8 -5.208 -4.280 -1.936 1.00 0.00 C ATOM 31 CG2 ILE A 8 -3.781 -2.264 -1.474 1.00 0.00 C ATOM 32 CD1 ILE A 8 -4.790 -5.346 -2.923 1.00 0.00 C ATOM 0 H ILE A 8 -5.330 -1.344 -4.277 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.989 -2.599 -2.277 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.416 -2.923 -3.384 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.738 -4.482 -0.973 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.286 -4.338 -1.783 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.908 -2.916 -1.451 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.492 -1.284 -1.854 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.182 -2.158 -0.466 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.079 -6.326 -2.544 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.280 -5.168 -3.880 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.709 -5.314 -3.057 1.00 0.00 H new ATOM 44 N GLY A 9 -6.176 -1.337 -0.111 1.00 0.00 N ATOM 45 CA GLY A 9 -6.154 -0.401 0.998 1.00 0.00 C ATOM 46 C GLY A 9 -4.880 -0.494 1.814 1.00 0.00 C ATOM 47 O GLY A 9 -3.894 0.182 1.518 1.00 0.00 O ATOM 0 H GLY A 9 -6.274 -2.316 0.157 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.262 0.614 0.615 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.010 -0.590 1.645 1.00 0.00 H new ATOM 51 N HIS A 10 -4.899 -1.333 2.846 1.00 0.00 N ATOM 52 CA HIS A 10 -3.736 -1.510 3.708 1.00 0.00 C ATOM 53 C HIS A 10 -3.723 -2.905 4.326 1.00 0.00 C ATOM 54 O HIS A 10 -4.713 -3.345 4.907 1.00 0.00 O ATOM 55 CB HIS A 10 -3.730 -0.451 4.811 1.00 0.00 C ATOM 56 CG HIS A 10 -4.971 -0.456 5.651 1.00 0.00 C ATOM 57 ND1 HIS A 10 -5.380 -1.307 6.621 1.00 0.00 N flip ATOM 58 CD2 HIS A 10 -5.962 0.496 5.535 1.00 0.00 C flip ATOM 59 CE1 HIS A 10 -6.598 -0.857 7.069 1.00 0.00 C flip ATOM 60 NE2 HIS A 10 -6.926 0.232 6.398 1.00 0.00 N flip ATOM 0 H HIS A 10 -5.706 -1.900 3.105 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.840 -1.396 3.097 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.865 -0.612 5.454 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.611 0.533 4.358 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.951 1.328 4.846 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.191 -1.319 7.844 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.779 0.777 6.525 1.00 0.00 H new ATOM 69 N TYR A 11 -2.594 -3.594 4.194 1.00 0.00 N ATOM 70 CA TYR A 11 -2.452 -4.940 4.741 1.00 0.00 C ATOM 71 C TYR A 11 -3.510 -5.873 4.160 1.00 0.00 C ATOM 72 O TYR A 11 -4.338 -6.422 4.888 1.00 0.00 O ATOM 73 CB TYR A 11 -2.559 -4.907 6.266 1.00 0.00 C ATOM 74 CG TYR A 11 -1.348 -4.306 6.943 1.00 0.00 C ATOM 75 CD1 TYR A 11 -1.090 -2.944 6.865 1.00 0.00 C ATOM 76 CD2 TYR A 11 -0.464 -5.102 7.661 1.00 0.00 C ATOM 77 CE1 TYR A 11 0.016 -2.390 7.481 1.00 0.00 C ATOM 78 CE2 TYR A 11 0.644 -4.555 8.281 1.00 0.00 C ATOM 79 CZ TYR A 11 0.879 -3.200 8.188 1.00 0.00 C ATOM 80 OH TYR A 11 1.981 -2.652 8.805 1.00 0.00 O ATOM 0 H TYR A 11 -1.765 -3.244 3.714 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.468 -5.319 4.465 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -3.444 -4.336 6.548 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.704 -5.923 6.634 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.765 -2.307 6.313 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.645 -6.164 7.736 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.203 -1.329 7.409 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.322 -5.186 8.836 1.00 0.00 H new ATOM 0 HH TYR A 11 2.485 -3.358 9.261 1.00 0.00 H new ATOM 90 N GLN A 12 -3.477 -6.046 2.843 1.00 0.00 N ATOM 91 CA GLN A 12 -4.435 -6.911 2.162 1.00 0.00 C ATOM 92 C GLN A 12 -3.765 -8.196 1.691 1.00 0.00 C ATOM 93 O GLN A 12 -2.563 -8.221 1.434 1.00 0.00 O ATOM 94 CB GLN A 12 -5.057 -6.180 0.972 1.00 0.00 C ATOM 95 CG GLN A 12 -5.899 -4.979 1.369 1.00 0.00 C ATOM 96 CD GLN A 12 -7.310 -5.364 1.769 1.00 0.00 C ATOM 97 OE1 GLN A 12 -8.248 -5.233 0.982 1.00 0.00 O ATOM 98 NE2 GLN A 12 -7.467 -5.840 2.998 1.00 0.00 N ATOM 0 H GLN A 12 -2.798 -5.600 2.226 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.222 -7.171 2.870 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.262 -5.851 0.303 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.677 -6.879 0.411 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.418 -4.461 2.199 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.940 -4.277 0.536 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.661 -5.931 3.616 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.394 -6.114 3.324 1.00 0.00 H new ATOM 107 N LYS A 13 -4.548 -9.264 1.580 1.00 0.00 N ATOM 108 CA LYS A 13 -4.022 -10.552 1.141 1.00 0.00 C ATOM 109 C LYS A 13 -3.870 -10.591 -0.376 1.00 0.00 C ATOM 110 O LYS A 13 -4.842 -10.418 -1.113 1.00 0.00 O ATOM 111 CB LYS A 13 -4.936 -11.687 1.610 1.00 0.00 C ATOM 112 CG LYS A 13 -4.316 -12.558 2.690 1.00 0.00 C ATOM 113 CD LYS A 13 -5.355 -13.447 3.353 1.00 0.00 C ATOM 114 CE LYS A 13 -4.954 -13.807 4.776 1.00 0.00 C ATOM 115 NZ LYS A 13 -5.658 -12.962 5.781 1.00 0.00 N ATOM 0 H LYS A 13 -5.547 -9.264 1.787 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.036 -10.685 1.586 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.866 -11.262 1.987 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.195 -12.311 0.755 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.531 -13.176 2.254 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.843 -11.926 3.442 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.318 -12.937 3.363 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.483 -14.358 2.768 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.180 -14.857 4.962 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.877 -13.687 4.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.358 -13.238 6.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.423 -11.962 5.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.685 -13.096 5.688 1.00 0.00 H new ATOM 129 N CYS A 14 -2.644 -10.820 -0.835 1.00 0.00 N ATOM 130 CA CYS A 14 -2.358 -10.883 -2.264 1.00 0.00 C ATOM 131 C CYS A 14 -2.595 -12.289 -2.805 1.00 0.00 C ATOM 132 O CYS A 14 -3.027 -12.463 -3.944 1.00 0.00 O ATOM 133 CB CYS A 14 -0.914 -10.454 -2.535 1.00 0.00 C ATOM 134 SG CYS A 14 -0.723 -9.338 -3.963 1.00 0.00 S ATOM 0 H CYS A 14 -1.831 -10.965 -0.237 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.035 -10.199 -2.776 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.521 -9.960 -1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.307 -11.344 -2.700 1.00 0.00 H new ATOM 139 N VAL A 15 -2.309 -13.290 -1.980 1.00 0.00 N ATOM 140 CA VAL A 15 -2.489 -14.681 -2.374 1.00 0.00 C ATOM 141 C VAL A 15 -3.965 -15.013 -2.564 1.00 0.00 C ATOM 142 O VAL A 15 -4.328 -15.796 -3.440 1.00 0.00 O ATOM 143 CB VAL A 15 -1.889 -15.643 -1.332 1.00 0.00 C ATOM 144 CG1 VAL A 15 -1.906 -17.072 -1.849 1.00 0.00 C ATOM 145 CG2 VAL A 15 -0.475 -15.218 -0.964 1.00 0.00 C ATOM 0 H VAL A 15 -1.951 -13.163 -1.033 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.965 -14.810 -3.321 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.503 -15.601 -0.432 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.478 -17.736 -1.098 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.933 -17.372 -2.055 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.319 -17.134 -2.765 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.067 -15.910 -0.227 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.152 -15.228 -1.856 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.495 -14.212 -0.546 1.00 0.00 H new ATOM 155 N ASN A 16 -4.812 -14.411 -1.734 1.00 0.00 N ATOM 156 CA ASN A 16 -6.250 -14.643 -1.810 1.00 0.00 C ATOM 157 C ASN A 16 -6.969 -13.423 -2.375 1.00 0.00 C ATOM 158 O ASN A 16 -8.092 -13.111 -1.978 1.00 0.00 O ATOM 159 CB ASN A 16 -6.806 -14.982 -0.425 1.00 0.00 C ATOM 160 CG ASN A 16 -6.696 -16.460 -0.104 1.00 0.00 C ATOM 161 OD1 ASN A 16 -7.703 -17.161 0.003 1.00 0.00 O ATOM 162 ND2 ASN A 16 -5.469 -16.942 0.053 1.00 0.00 N ATOM 0 H ASN A 16 -4.528 -13.760 -1.002 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.422 -15.485 -2.480 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.268 -14.408 0.330 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.851 -14.678 -0.372 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.333 -17.929 0.271 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.662 -16.325 -0.045 1.00 0.00 H new ATOM 169 N ALA A 17 -6.315 -12.735 -3.306 1.00 0.00 N ATOM 170 CA ALA A 17 -6.891 -11.548 -3.926 1.00 0.00 C ATOM 171 C ALA A 17 -6.033 -11.069 -5.092 1.00 0.00 C ATOM 172 O ALA A 17 -4.805 -11.118 -5.033 1.00 0.00 O ATOM 173 CB ALA A 17 -7.054 -10.441 -2.897 1.00 0.00 C ATOM 0 H ALA A 17 -5.385 -12.980 -3.647 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.874 -11.812 -4.316 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.485 -9.561 -3.374 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.714 -10.781 -2.099 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.080 -10.186 -2.479 1.00 0.00 H new ATOM 179 N ASP A 18 -6.687 -10.605 -6.152 1.00 0.00 N ATOM 180 CA ASP A 18 -5.983 -10.116 -7.331 1.00 0.00 C ATOM 181 C ASP A 18 -6.378 -8.678 -7.647 1.00 0.00 C ATOM 182 O ASP A 18 -7.333 -8.434 -8.385 1.00 0.00 O ATOM 183 CB ASP A 18 -6.276 -11.015 -8.533 1.00 0.00 C ATOM 184 CG ASP A 18 -5.239 -12.109 -8.703 1.00 0.00 C ATOM 185 OD1 ASP A 18 -4.698 -12.578 -7.680 1.00 0.00 O ATOM 186 OD2 ASP A 18 -4.967 -12.495 -9.860 1.00 0.00 O ATOM 0 H ASP A 18 -7.704 -10.558 -6.218 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.914 -10.139 -7.120 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -7.261 -11.467 -8.414 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.311 -10.408 -9.437 1.00 0.00 H new ATOM 191 N LYS A 19 -5.636 -7.729 -7.084 1.00 0.00 N ATOM 192 CA LYS A 19 -5.909 -6.313 -7.308 1.00 0.00 C ATOM 193 C LYS A 19 -4.661 -5.471 -7.041 1.00 0.00 C ATOM 194 O LYS A 19 -3.950 -5.698 -6.063 1.00 0.00 O ATOM 195 CB LYS A 19 -7.057 -5.847 -6.411 1.00 0.00 C ATOM 196 CG LYS A 19 -6.845 -6.163 -4.938 1.00 0.00 C ATOM 197 CD LYS A 19 -7.962 -7.034 -4.385 1.00 0.00 C ATOM 198 CE LYS A 19 -7.916 -7.102 -2.868 1.00 0.00 C ATOM 199 NZ LYS A 19 -9.264 -7.345 -2.282 1.00 0.00 N ATOM 0 H LYS A 19 -4.842 -7.914 -6.470 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.197 -6.182 -8.351 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.185 -4.771 -6.528 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.982 -6.317 -6.745 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.889 -6.671 -4.808 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.792 -5.234 -4.370 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.926 -6.637 -4.703 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.879 -8.039 -4.798 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.238 -7.898 -2.561 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.512 -6.169 -2.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.190 -7.385 -1.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.905 -6.573 -2.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.639 -8.248 -2.637 1.00 0.00 H new ATOM 213 N PRO A 20 -4.377 -4.482 -7.910 1.00 0.00 N ATOM 214 CA PRO A 20 -3.206 -3.611 -7.754 1.00 0.00 C ATOM 215 C PRO A 20 -3.171 -2.922 -6.395 1.00 0.00 C ATOM 216 O PRO A 20 -4.212 -2.578 -5.835 1.00 0.00 O ATOM 217 CB PRO A 20 -3.375 -2.574 -8.869 1.00 0.00 C ATOM 218 CG PRO A 20 -4.250 -3.233 -9.878 1.00 0.00 C ATOM 219 CD PRO A 20 -5.167 -4.137 -9.106 1.00 0.00 C ATOM 0 HA PRO A 20 -2.275 -4.174 -7.815 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -3.829 -1.658 -8.491 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -2.413 -2.298 -9.301 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.817 -2.494 -10.444 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -3.658 -3.800 -10.597 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.098 -3.635 -8.842 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -5.435 -5.024 -9.681 1.00 0.00 H new ATOM 227 N CYS A 21 -1.967 -2.719 -5.871 1.00 0.00 N ATOM 228 CA CYS A 21 -1.796 -2.066 -4.579 1.00 0.00 C ATOM 229 C CYS A 21 -1.718 -0.551 -4.747 1.00 0.00 C ATOM 230 O CYS A 21 -0.650 0.000 -5.017 1.00 0.00 O ATOM 231 CB CYS A 21 -0.536 -2.583 -3.883 1.00 0.00 C ATOM 232 SG CYS A 21 -0.750 -4.195 -3.061 1.00 0.00 S ATOM 0 H CYS A 21 -1.095 -2.997 -6.321 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.662 -2.302 -3.960 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.265 -2.665 -4.618 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.215 -1.849 -3.143 1.00 0.00 H new ATOM 237 N CYS A 22 -2.857 0.115 -4.589 1.00 0.00 N ATOM 238 CA CYS A 22 -2.925 1.567 -4.726 1.00 0.00 C ATOM 239 C CYS A 22 -1.909 2.255 -3.820 1.00 0.00 C ATOM 240 O CYS A 22 -1.235 1.605 -3.020 1.00 0.00 O ATOM 241 CB CYS A 22 -4.337 2.062 -4.403 1.00 0.00 C ATOM 242 SG CYS A 22 -5.040 3.177 -5.660 1.00 0.00 S ATOM 0 H CYS A 22 -3.748 -0.328 -4.365 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.684 1.820 -5.759 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.995 1.201 -4.288 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.319 2.579 -3.444 1.00 0.00 H new ATOM 247 N SER A 23 -1.807 3.573 -3.950 1.00 0.00 N ATOM 248 CA SER A 23 -0.874 4.351 -3.144 1.00 0.00 C ATOM 249 C SER A 23 -1.421 5.750 -2.879 1.00 0.00 C ATOM 250 O SER A 23 -1.813 6.460 -3.806 1.00 0.00 O ATOM 251 CB SER A 23 0.482 4.446 -3.844 1.00 0.00 C ATOM 252 OG SER A 23 0.350 5.003 -5.141 1.00 0.00 O ATOM 0 H SER A 23 -2.359 4.125 -4.606 1.00 0.00 H new ATOM 0 HA SER A 23 -0.746 3.842 -2.189 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.159 5.059 -3.249 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.928 3.454 -3.915 1.00 0.00 H new ATOM 0 HG SER A 23 -0.375 5.663 -5.141 1.00 0.00 H new ATOM 258 N LYS A 24 -1.444 6.141 -1.609 1.00 0.00 N ATOM 259 CA LYS A 24 -1.943 7.456 -1.224 1.00 0.00 C ATOM 260 C LYS A 24 -0.852 8.514 -1.357 1.00 0.00 C ATOM 261 O LYS A 24 0.336 8.209 -1.257 1.00 0.00 O ATOM 262 CB LYS A 24 -2.466 7.425 0.213 1.00 0.00 C ATOM 263 CG LYS A 24 -3.808 6.723 0.357 1.00 0.00 C ATOM 264 CD LYS A 24 -4.868 7.650 0.932 1.00 0.00 C ATOM 265 CE LYS A 24 -4.859 7.629 2.452 1.00 0.00 C ATOM 266 NZ LYS A 24 -4.910 6.240 2.989 1.00 0.00 N ATOM 0 H LYS A 24 -1.123 5.566 -0.830 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.760 7.717 -1.896 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.734 6.925 0.847 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.559 8.447 0.579 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.134 6.357 -0.617 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.696 5.853 1.003 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.694 8.667 0.580 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.851 7.351 0.568 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.960 8.126 2.817 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.711 8.195 2.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.364 6.246 3.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.458 5.638 2.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.944 5.866 3.076 1.00 0.00 H new ATOM 280 N THR A 25 -1.264 9.756 -1.582 1.00 0.00 N ATOM 281 CA THR A 25 -0.323 10.860 -1.729 1.00 0.00 C ATOM 282 C THR A 25 -0.948 12.174 -1.269 1.00 0.00 C ATOM 283 O THR A 25 -1.668 12.827 -2.024 1.00 0.00 O ATOM 284 CB THR A 25 0.132 10.980 -3.185 1.00 0.00 C ATOM 285 OG1 THR A 25 0.814 12.203 -3.397 1.00 0.00 O ATOM 286 CG2 THR A 25 -1.009 10.913 -4.175 1.00 0.00 C ATOM 0 H THR A 25 -2.244 10.024 -1.667 1.00 0.00 H new ATOM 0 HA THR A 25 0.543 10.652 -1.101 1.00 0.00 H new ATOM 0 HB THR A 25 0.789 10.127 -3.354 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.098 12.261 -4.333 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.617 11.004 -5.188 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.526 9.959 -4.070 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.707 11.727 -3.981 1.00 0.00 H new ATOM 294 N VAL A 26 -0.669 12.554 -0.028 1.00 0.00 N ATOM 295 CA VAL A 26 -1.204 13.789 0.533 1.00 0.00 C ATOM 296 C VAL A 26 -0.109 14.840 0.688 1.00 0.00 C ATOM 297 O VAL A 26 1.012 14.529 1.089 1.00 0.00 O ATOM 298 CB VAL A 26 -1.870 13.542 1.901 1.00 0.00 C ATOM 299 CG1 VAL A 26 -0.857 13.009 2.904 1.00 0.00 C ATOM 300 CG2 VAL A 26 -2.523 14.815 2.418 1.00 0.00 C ATOM 0 H VAL A 26 -0.075 12.024 0.610 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.957 14.156 -0.164 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.648 12.789 1.771 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.348 12.842 3.863 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.444 12.069 2.539 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.053 13.734 3.030 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.987 14.619 3.385 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.767 15.592 2.529 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.283 15.147 1.711 1.00 0.00 H new ATOM 310 N ARG A 27 -0.443 16.087 0.368 1.00 0.00 N ATOM 311 CA ARG A 27 0.513 17.185 0.471 1.00 0.00 C ATOM 312 C ARG A 27 -0.070 18.339 1.280 1.00 0.00 C ATOM 313 O ARG A 27 -1.097 18.911 0.914 1.00 0.00 O ATOM 314 CB ARG A 27 0.911 17.672 -0.923 1.00 0.00 C ATOM 315 CG ARG A 27 -0.274 17.907 -1.847 1.00 0.00 C ATOM 316 CD ARG A 27 -0.067 19.134 -2.719 1.00 0.00 C ATOM 317 NE ARG A 27 0.082 20.351 -1.925 1.00 0.00 N ATOM 318 CZ ARG A 27 -0.074 21.579 -2.414 1.00 0.00 C ATOM 319 NH1 ARG A 27 -0.384 21.757 -3.693 1.00 0.00 N ATOM 320 NH2 ARG A 27 0.079 22.633 -1.624 1.00 0.00 N ATOM 0 H ARG A 27 -1.367 16.362 0.036 1.00 0.00 H new ATOM 0 HA ARG A 27 1.400 16.817 0.987 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.476 18.599 -0.827 1.00 0.00 H new ATOM 0 HB3 ARG A 27 1.577 16.939 -1.379 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.423 17.031 -2.479 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.180 18.030 -1.254 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.820 18.994 -3.337 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.914 19.244 -3.396 1.00 0.00 H new ATOM 0 HE ARG A 27 0.320 20.254 -0.938 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.504 20.950 -4.306 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.502 22.700 -4.063 1.00 0.00 H new ATOM 0 HH21 ARG A 27 0.316 22.503 -0.641 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.041 23.574 -2.000 1.00 0.00 H new ATOM 334 N TYR A 28 0.594 18.679 2.380 1.00 0.00 N ATOM 335 CA TYR A 28 0.142 19.767 3.240 1.00 0.00 C ATOM 336 C TYR A 28 1.298 20.697 3.593 1.00 0.00 C ATOM 337 O TYR A 28 1.182 21.918 3.479 1.00 0.00 O ATOM 338 CB TYR A 28 -0.486 19.209 4.519 1.00 0.00 C ATOM 339 CG TYR A 28 -1.067 20.273 5.420 1.00 0.00 C ATOM 340 CD1 TYR A 28 -2.222 20.960 5.062 1.00 0.00 C ATOM 341 CD2 TYR A 28 -0.463 20.594 6.630 1.00 0.00 C ATOM 342 CE1 TYR A 28 -2.756 21.935 5.883 1.00 0.00 C ATOM 343 CE2 TYR A 28 -0.991 21.567 7.456 1.00 0.00 C ATOM 344 CZ TYR A 28 -2.137 22.234 7.079 1.00 0.00 C ATOM 345 OH TYR A 28 -2.667 23.204 7.898 1.00 0.00 O ATOM 0 H TYR A 28 1.446 18.217 2.697 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.609 20.339 2.695 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.272 18.503 4.250 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.269 18.650 5.071 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.710 20.728 4.127 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.435 20.074 6.930 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -3.653 22.460 5.590 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.508 21.804 8.393 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.113 23.292 8.701 1.00 0.00 H new ATOM 355 N GLY A 29 2.413 20.113 4.020 1.00 0.00 N ATOM 356 CA GLY A 29 3.573 20.905 4.383 1.00 0.00 C ATOM 357 C GLY A 29 4.712 20.752 3.393 1.00 0.00 C ATOM 358 O GLY A 29 4.506 20.316 2.261 1.00 0.00 O ATOM 0 H GLY A 29 2.534 19.105 4.121 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.287 21.955 4.444 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.915 20.609 5.375 1.00 0.00 H new ATOM 362 N ASP A 30 5.918 21.113 3.821 1.00 0.00 N ATOM 363 CA ASP A 30 7.095 21.014 2.966 1.00 0.00 C ATOM 364 C ASP A 30 7.389 19.561 2.609 1.00 0.00 C ATOM 365 O ASP A 30 7.506 19.210 1.436 1.00 0.00 O ATOM 366 CB ASP A 30 8.307 21.637 3.659 1.00 0.00 C ATOM 367 CG ASP A 30 9.292 22.237 2.675 1.00 0.00 C ATOM 368 OD1 ASP A 30 10.019 21.464 2.016 1.00 0.00 O ATOM 369 OD2 ASP A 30 9.336 23.481 2.564 1.00 0.00 O ATOM 0 H ASP A 30 6.105 21.477 4.755 1.00 0.00 H new ATOM 0 HA ASP A 30 6.891 21.560 2.045 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.970 22.411 4.348 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.811 20.877 4.255 1.00 0.00 H new ATOM 374 N SER A 31 7.506 18.719 3.632 1.00 0.00 N ATOM 375 CA SER A 31 7.787 17.303 3.426 1.00 0.00 C ATOM 376 C SER A 31 6.575 16.589 2.833 1.00 0.00 C ATOM 377 O SER A 31 5.480 16.633 3.393 1.00 0.00 O ATOM 378 CB SER A 31 8.185 16.643 4.748 1.00 0.00 C ATOM 379 OG SER A 31 8.502 15.275 4.560 1.00 0.00 O ATOM 0 H SER A 31 7.411 18.993 4.610 1.00 0.00 H new ATOM 0 HA SER A 31 8.616 17.221 2.723 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.043 17.163 5.174 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.369 16.735 5.464 1.00 0.00 H new ATOM 0 HG SER A 31 8.755 14.877 5.419 1.00 0.00 H new ATOM 385 N LYS A 32 6.781 15.934 1.694 1.00 0.00 N ATOM 386 CA LYS A 32 5.706 15.212 1.025 1.00 0.00 C ATOM 387 C LYS A 32 5.484 13.846 1.667 1.00 0.00 C ATOM 388 O LYS A 32 6.439 13.141 1.993 1.00 0.00 O ATOM 389 CB LYS A 32 6.024 15.043 -0.462 1.00 0.00 C ATOM 390 CG LYS A 32 4.790 14.958 -1.344 1.00 0.00 C ATOM 391 CD LYS A 32 5.124 14.402 -2.718 1.00 0.00 C ATOM 392 CE LYS A 32 3.972 14.594 -3.691 1.00 0.00 C ATOM 393 NZ LYS A 32 3.478 15.999 -3.696 1.00 0.00 N ATOM 0 H LYS A 32 7.681 15.889 1.217 1.00 0.00 H new ATOM 0 HA LYS A 32 4.791 15.796 1.130 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.638 15.882 -0.791 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.619 14.140 -0.597 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.043 14.324 -0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.348 15.949 -1.449 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.015 14.896 -3.105 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.359 13.341 -2.635 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.295 14.319 -4.695 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.156 13.923 -3.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.951 16.179 -4.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.851 16.150 -2.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.286 16.651 -3.637 1.00 0.00 H new ATOM 407 N ASN A 33 4.218 13.481 1.845 1.00 0.00 N ATOM 408 CA ASN A 33 3.871 12.198 2.448 1.00 0.00 C ATOM 409 C ASN A 33 3.154 11.302 1.443 1.00 0.00 C ATOM 410 O ASN A 33 1.939 11.393 1.271 1.00 0.00 O ATOM 411 CB ASN A 33 2.988 12.413 3.679 1.00 0.00 C ATOM 412 CG ASN A 33 2.722 11.123 4.430 1.00 0.00 C ATOM 413 OD1 ASN A 33 3.099 10.040 3.981 1.00 0.00 O ATOM 414 ND2 ASN A 33 2.068 11.233 5.580 1.00 0.00 N ATOM 0 H ASN A 33 3.417 14.054 1.581 1.00 0.00 H new ATOM 0 HA ASN A 33 4.794 11.705 2.753 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.469 13.127 4.348 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.040 12.853 3.371 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.859 10.400 6.130 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.774 12.151 5.914 1.00 0.00 H new ATOM 421 N VAL A 34 3.915 10.435 0.783 1.00 0.00 N ATOM 422 CA VAL A 34 3.353 9.521 -0.203 1.00 0.00 C ATOM 423 C VAL A 34 3.432 8.075 0.279 1.00 0.00 C ATOM 424 O VAL A 34 4.520 7.517 0.423 1.00 0.00 O ATOM 425 CB VAL A 34 4.073 9.646 -1.561 1.00 0.00 C ATOM 426 CG1 VAL A 34 5.538 9.256 -1.435 1.00 0.00 C ATOM 427 CG2 VAL A 34 3.378 8.797 -2.617 1.00 0.00 C ATOM 0 H VAL A 34 4.923 10.347 0.914 1.00 0.00 H new ATOM 0 HA VAL A 34 2.307 9.798 -0.332 1.00 0.00 H new ATOM 0 HB VAL A 34 4.027 10.689 -1.876 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.025 9.352 -2.405 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.029 9.912 -0.716 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.612 8.224 -1.093 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.901 8.899 -3.568 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.388 7.752 -2.308 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.347 9.132 -2.732 1.00 0.00 H new ATOM 437 N ARG A 35 2.273 7.475 0.527 1.00 0.00 N ATOM 438 CA ARG A 35 2.210 6.096 0.994 1.00 0.00 C ATOM 439 C ARG A 35 2.062 5.131 -0.179 1.00 0.00 C ATOM 440 O ARG A 35 0.969 4.958 -0.719 1.00 0.00 O ATOM 441 CB ARG A 35 1.043 5.917 1.967 1.00 0.00 C ATOM 442 CG ARG A 35 1.144 4.655 2.810 1.00 0.00 C ATOM 443 CD ARG A 35 1.479 4.974 4.259 1.00 0.00 C ATOM 444 NE ARG A 35 0.345 4.736 5.150 1.00 0.00 N ATOM 445 CZ ARG A 35 0.455 4.590 6.467 1.00 0.00 C ATOM 446 NH1 ARG A 35 1.644 4.658 7.053 1.00 0.00 N ATOM 447 NH2 ARG A 35 -0.628 4.375 7.203 1.00 0.00 N ATOM 0 H ARG A 35 1.364 7.923 0.412 1.00 0.00 H new ATOM 0 HA ARG A 35 3.143 5.871 1.511 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.995 6.783 2.628 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.110 5.894 1.403 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.201 4.111 2.766 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.910 4.000 2.395 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.324 4.364 4.578 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.789 6.016 4.338 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.586 4.679 4.737 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.480 4.823 6.493 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.722 4.545 8.064 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.544 4.322 6.758 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.544 4.263 8.213 1.00 0.00 H new ATOM 461 N LYS A 36 3.168 4.505 -0.567 1.00 0.00 N ATOM 462 CA LYS A 36 3.161 3.558 -1.675 1.00 0.00 C ATOM 463 C LYS A 36 3.088 2.123 -1.165 1.00 0.00 C ATOM 464 O LYS A 36 4.072 1.582 -0.662 1.00 0.00 O ATOM 465 CB LYS A 36 4.412 3.743 -2.538 1.00 0.00 C ATOM 466 CG LYS A 36 4.464 2.816 -3.741 1.00 0.00 C ATOM 467 CD LYS A 36 3.790 3.437 -4.953 1.00 0.00 C ATOM 468 CE LYS A 36 4.387 2.916 -6.250 1.00 0.00 C ATOM 469 NZ LYS A 36 5.724 3.509 -6.526 1.00 0.00 N ATOM 0 H LYS A 36 4.080 4.637 -0.130 1.00 0.00 H new ATOM 0 HA LYS A 36 2.277 3.753 -2.282 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.455 4.776 -2.884 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.296 3.576 -1.922 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.502 2.586 -3.979 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.976 1.873 -3.496 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.722 3.218 -4.929 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.894 4.521 -4.913 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.475 1.831 -6.198 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.713 3.142 -7.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.998 3.306 -7.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.683 4.538 -6.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.426 3.098 -5.879 1.00 0.00 H new ATOM 483 N PHE A 37 1.916 1.511 -1.300 1.00 0.00 N ATOM 484 CA PHE A 37 1.715 0.138 -0.852 1.00 0.00 C ATOM 485 C PHE A 37 2.269 -0.852 -1.872 1.00 0.00 C ATOM 486 O PHE A 37 2.253 -0.594 -3.076 1.00 0.00 O ATOM 487 CB PHE A 37 0.228 -0.132 -0.616 1.00 0.00 C ATOM 488 CG PHE A 37 -0.268 0.364 0.712 1.00 0.00 C ATOM 489 CD1 PHE A 37 -0.676 1.679 0.868 1.00 0.00 C ATOM 490 CD2 PHE A 37 -0.326 -0.486 1.806 1.00 0.00 C ATOM 491 CE1 PHE A 37 -1.134 2.137 2.088 1.00 0.00 C ATOM 492 CE2 PHE A 37 -0.782 -0.033 3.029 1.00 0.00 C ATOM 493 CZ PHE A 37 -1.187 1.281 3.171 1.00 0.00 C ATOM 0 H PHE A 37 1.091 1.944 -1.716 1.00 0.00 H new ATOM 0 HA PHE A 37 2.253 0.005 0.087 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.349 0.341 -1.410 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.046 -1.205 -0.685 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.635 2.354 0.026 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.011 -1.514 1.701 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.451 3.164 2.195 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.822 -0.705 3.873 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.544 1.637 4.126 1.00 0.00 H new ATOM 503 N ILE A 38 2.761 -1.985 -1.380 1.00 0.00 N ATOM 504 CA ILE A 38 3.323 -3.014 -2.247 1.00 0.00 C ATOM 505 C ILE A 38 2.847 -4.402 -1.835 1.00 0.00 C ATOM 506 O ILE A 38 2.598 -4.660 -0.658 1.00 0.00 O ATOM 507 CB ILE A 38 4.863 -2.983 -2.222 1.00 0.00 C ATOM 508 CG1 ILE A 38 5.374 -3.103 -0.787 1.00 0.00 C ATOM 509 CG2 ILE A 38 5.378 -1.705 -2.868 1.00 0.00 C ATOM 510 CD1 ILE A 38 5.663 -4.525 -0.359 1.00 0.00 C ATOM 0 H ILE A 38 2.782 -2.213 -0.386 1.00 0.00 H new ATOM 0 HA ILE A 38 2.976 -2.802 -3.258 1.00 0.00 H new ATOM 0 HB ILE A 38 5.238 -3.832 -2.793 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.283 -2.511 -0.684 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.635 -2.673 -0.111 1.00 0.00 H new ATOM 0 HG21 ILE A 38 6.468 -1.698 -2.843 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.039 -1.658 -3.903 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.997 -0.842 -2.322 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.022 -4.529 0.670 1.00 0.00 H new ATOM 0 HD12 ILE A 38 4.751 -5.118 -0.428 1.00 0.00 H new ATOM 0 HD13 ILE A 38 6.425 -4.953 -1.010 1.00 0.00 H new ATOM 522 N CYS A 39 2.725 -5.295 -2.815 1.00 0.00 N ATOM 523 CA CYS A 39 2.282 -6.660 -2.556 1.00 0.00 C ATOM 524 C CYS A 39 3.477 -7.601 -2.431 1.00 0.00 C ATOM 525 O CYS A 39 4.102 -7.960 -3.430 1.00 0.00 O ATOM 526 CB CYS A 39 1.352 -7.139 -3.673 1.00 0.00 C ATOM 527 SG CYS A 39 -0.339 -7.532 -3.118 1.00 0.00 S ATOM 0 H CYS A 39 2.927 -5.096 -3.795 1.00 0.00 H new ATOM 0 HA CYS A 39 1.735 -6.667 -1.613 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.300 -6.369 -4.443 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.786 -8.025 -4.137 1.00 0.00 H new ATOM 532 N ASP A 40 3.789 -7.997 -1.202 1.00 0.00 N ATOM 533 CA ASP A 40 4.911 -8.895 -0.952 1.00 0.00 C ATOM 534 C ASP A 40 4.422 -10.312 -0.670 1.00 0.00 C ATOM 535 O ASP A 40 3.722 -10.554 0.314 1.00 0.00 O ATOM 536 CB ASP A 40 5.748 -8.386 0.223 1.00 0.00 C ATOM 537 CG ASP A 40 7.047 -7.746 -0.228 1.00 0.00 C ATOM 538 OD1 ASP A 40 7.050 -7.095 -1.294 1.00 0.00 O ATOM 539 OD2 ASP A 40 8.062 -7.897 0.485 1.00 0.00 O ATOM 0 H ASP A 40 3.282 -7.711 -0.364 1.00 0.00 H new ATOM 0 HA ASP A 40 5.533 -8.917 -1.847 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.167 -7.660 0.792 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.969 -9.215 0.895 1.00 0.00 H new ATOM 544 N ARG A 41 4.797 -11.246 -1.538 1.00 0.00 N ATOM 545 CA ARG A 41 4.397 -12.640 -1.383 1.00 0.00 C ATOM 546 C ARG A 41 5.596 -13.515 -1.031 1.00 0.00 C ATOM 547 O ARG A 41 5.458 -14.527 -0.344 1.00 0.00 O ATOM 548 CB ARG A 41 3.737 -13.151 -2.665 1.00 0.00 C ATOM 549 CG ARG A 41 4.673 -13.178 -3.863 1.00 0.00 C ATOM 550 CD ARG A 41 3.957 -12.774 -5.141 1.00 0.00 C ATOM 551 NE ARG A 41 4.043 -11.337 -5.387 1.00 0.00 N ATOM 552 CZ ARG A 41 3.814 -10.772 -6.570 1.00 0.00 C ATOM 553 NH1 ARG A 41 3.482 -11.519 -7.616 1.00 0.00 N ATOM 554 NH2 ARG A 41 3.915 -9.458 -6.707 1.00 0.00 N ATOM 0 H ARG A 41 5.378 -11.063 -2.356 1.00 0.00 H new ATOM 0 HA ARG A 41 3.677 -12.695 -0.566 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.355 -14.157 -2.491 1.00 0.00 H new ATOM 0 HB3 ARG A 41 2.880 -12.520 -2.899 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.511 -12.504 -3.686 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.088 -14.179 -3.979 1.00 0.00 H new ATOM 0 HD2 ARG A 41 4.390 -13.312 -5.984 1.00 0.00 H new ATOM 0 HD3 ARG A 41 2.909 -13.069 -5.078 1.00 0.00 H new ATOM 0 HE ARG A 41 4.293 -10.731 -4.606 1.00 0.00 H new ATOM 0 HH11 ARG A 41 3.401 -12.531 -7.515 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.307 -11.081 -8.521 1.00 0.00 H new ATOM 0 HH21 ARG A 41 4.168 -8.880 -5.906 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.740 -9.025 -7.614 1.00 0.00 H new ATOM 568 N ASP A 42 6.772 -13.119 -1.506 1.00 0.00 N ATOM 569 CA ASP A 42 7.995 -13.868 -1.241 1.00 0.00 C ATOM 570 C ASP A 42 8.255 -13.977 0.259 1.00 0.00 C ATOM 571 O ASP A 42 8.911 -14.912 0.717 1.00 0.00 O ATOM 572 CB ASP A 42 9.186 -13.198 -1.930 1.00 0.00 C ATOM 573 CG ASP A 42 10.091 -14.200 -2.620 1.00 0.00 C ATOM 574 OD1 ASP A 42 10.164 -15.355 -2.152 1.00 0.00 O ATOM 575 OD2 ASP A 42 10.728 -13.828 -3.628 1.00 0.00 O ATOM 0 H ASP A 42 6.904 -12.284 -2.076 1.00 0.00 H new ATOM 0 HA ASP A 42 7.869 -14.874 -1.642 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.821 -12.477 -2.662 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.762 -12.639 -1.192 1.00 0.00 H new ATOM 580 N GLY A 43 7.738 -13.016 1.020 1.00 0.00 N ATOM 581 CA GLY A 43 7.928 -13.027 2.459 1.00 0.00 C ATOM 582 C GLY A 43 6.764 -13.662 3.194 1.00 0.00 C ATOM 583 O GLY A 43 6.962 -14.447 4.121 1.00 0.00 O ATOM 0 H GLY A 43 7.192 -12.231 0.666 1.00 0.00 H new ATOM 0 HA2 GLY A 43 8.843 -13.569 2.697 1.00 0.00 H new ATOM 0 HA3 GLY A 43 8.062 -12.005 2.812 1.00 0.00 H new ATOM 587 N GLU A 44 5.547 -13.322 2.781 1.00 0.00 N ATOM 588 CA GLU A 44 4.349 -13.866 3.409 1.00 0.00 C ATOM 589 C GLU A 44 3.198 -13.947 2.412 1.00 0.00 C ATOM 590 O GLU A 44 2.846 -15.028 1.941 1.00 0.00 O ATOM 591 CB GLU A 44 3.944 -13.007 4.610 1.00 0.00 C ATOM 592 CG GLU A 44 3.856 -13.787 5.913 1.00 0.00 C ATOM 593 CD GLU A 44 5.064 -13.570 6.803 1.00 0.00 C ATOM 594 OE1 GLU A 44 5.254 -12.432 7.280 1.00 0.00 O ATOM 595 OE2 GLU A 44 5.820 -14.540 7.023 1.00 0.00 O ATOM 0 H GLU A 44 5.365 -12.673 2.015 1.00 0.00 H new ATOM 0 HA GLU A 44 4.575 -14.875 3.753 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.666 -12.199 4.728 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.978 -12.545 4.407 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.955 -13.490 6.450 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.759 -14.850 5.691 1.00 0.00 H new ATOM 602 N GLY A 45 2.613 -12.795 2.095 1.00 0.00 N ATOM 603 CA GLY A 45 1.507 -12.760 1.156 1.00 0.00 C ATOM 604 C GLY A 45 0.491 -11.687 1.493 1.00 0.00 C ATOM 605 O GLY A 45 -0.714 -11.944 1.499 1.00 0.00 O ATOM 0 H GLY A 45 2.885 -11.887 2.471 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.893 -12.587 0.152 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.014 -13.732 1.145 1.00 0.00 H new ATOM 609 N VAL A 46 0.974 -10.482 1.776 1.00 0.00 N ATOM 610 CA VAL A 46 0.095 -9.369 2.114 1.00 0.00 C ATOM 611 C VAL A 46 0.633 -8.053 1.560 1.00 0.00 C ATOM 612 O VAL A 46 1.837 -7.898 1.360 1.00 0.00 O ATOM 613 CB VAL A 46 -0.087 -9.233 3.640 1.00 0.00 C ATOM 614 CG1 VAL A 46 -1.238 -8.293 3.960 1.00 0.00 C ATOM 615 CG2 VAL A 46 -0.312 -10.598 4.277 1.00 0.00 C ATOM 0 H VAL A 46 1.968 -10.251 1.778 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.872 -9.585 1.659 1.00 0.00 H new ATOM 0 HB VAL A 46 0.826 -8.808 4.058 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.350 -8.210 5.041 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -1.031 -7.309 3.540 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.159 -8.685 3.528 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.438 -10.481 5.353 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.207 -11.054 3.854 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.548 -11.238 4.080 1.00 0.00 H new ATOM 625 N CYS A 47 -0.269 -7.107 1.318 1.00 0.00 N ATOM 626 CA CYS A 47 0.113 -5.803 0.792 1.00 0.00 C ATOM 627 C CYS A 47 0.226 -4.783 1.917 1.00 0.00 C ATOM 628 O CYS A 47 -0.769 -4.434 2.554 1.00 0.00 O ATOM 629 CB CYS A 47 -0.904 -5.324 -0.245 1.00 0.00 C ATOM 630 SG CYS A 47 -0.424 -3.787 -1.099 1.00 0.00 S ATOM 0 H CYS A 47 -1.270 -7.220 1.478 1.00 0.00 H new ATOM 0 HA CYS A 47 1.086 -5.903 0.311 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.049 -6.110 -0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.864 -5.169 0.247 1.00 0.00 H new ATOM 635 N VAL A 48 1.446 -4.311 2.157 1.00 0.00 N ATOM 636 CA VAL A 48 1.699 -3.332 3.209 1.00 0.00 C ATOM 637 C VAL A 48 2.331 -2.064 2.642 1.00 0.00 C ATOM 638 O VAL A 48 2.816 -2.055 1.510 1.00 0.00 O ATOM 639 CB VAL A 48 2.621 -3.909 4.301 1.00 0.00 C ATOM 640 CG1 VAL A 48 1.845 -4.839 5.221 1.00 0.00 C ATOM 641 CG2 VAL A 48 3.804 -4.632 3.675 1.00 0.00 C ATOM 0 H VAL A 48 2.277 -4.592 1.636 1.00 0.00 H new ATOM 0 HA VAL A 48 0.734 -3.085 3.651 1.00 0.00 H new ATOM 0 HB VAL A 48 3.005 -3.082 4.899 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.513 -5.236 5.985 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.036 -4.287 5.698 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.429 -5.662 4.640 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.443 -5.032 4.462 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.442 -5.449 3.051 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.375 -3.933 3.064 1.00 0.00 H new ATOM 651 N PRO A 49 2.334 -0.970 3.424 1.00 0.00 N ATOM 652 CA PRO A 49 2.911 0.309 2.992 1.00 0.00 C ATOM 653 C PRO A 49 4.361 0.173 2.546 1.00 0.00 C ATOM 654 O PRO A 49 5.042 -0.788 2.901 1.00 0.00 O ATOM 655 CB PRO A 49 2.825 1.182 4.245 1.00 0.00 C ATOM 656 CG PRO A 49 1.720 0.588 5.046 1.00 0.00 C ATOM 657 CD PRO A 49 1.776 -0.890 4.786 1.00 0.00 C ATOM 0 HA PRO A 49 2.383 0.718 2.131 1.00 0.00 H new ATOM 0 HB2 PRO A 49 3.764 1.173 4.799 1.00 0.00 H new ATOM 0 HB3 PRO A 49 2.615 2.221 3.990 1.00 0.00 H new ATOM 0 HG2 PRO A 49 1.846 0.804 6.107 1.00 0.00 H new ATOM 0 HG3 PRO A 49 0.756 1.001 4.749 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.408 -1.403 5.511 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.788 -1.347 4.844 1.00 0.00 H new ATOM 665 N PHE A 50 4.828 1.144 1.767 1.00 0.00 N ATOM 666 CA PHE A 50 6.200 1.138 1.274 1.00 0.00 C ATOM 667 C PHE A 50 6.630 2.537 0.843 1.00 0.00 C ATOM 668 O PHE A 50 5.792 3.403 0.588 1.00 0.00 O ATOM 669 CB PHE A 50 6.339 0.163 0.103 1.00 0.00 C ATOM 670 CG PHE A 50 7.520 -0.756 0.227 1.00 0.00 C ATOM 671 CD1 PHE A 50 7.587 -1.682 1.256 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.560 -0.696 -0.686 1.00 0.00 C ATOM 673 CE1 PHE A 50 8.671 -2.531 1.372 1.00 0.00 C ATOM 674 CE2 PHE A 50 9.647 -1.542 -0.575 1.00 0.00 C ATOM 675 CZ PHE A 50 9.704 -2.460 0.456 1.00 0.00 C ATOM 0 H PHE A 50 4.275 1.946 1.464 1.00 0.00 H new ATOM 0 HA PHE A 50 6.850 0.813 2.086 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.430 -0.434 0.028 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.426 0.730 -0.824 1.00 0.00 H new ATOM 0 HD1 PHE A 50 6.783 -1.741 1.975 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.521 0.020 -1.494 1.00 0.00 H new ATOM 0 HE1 PHE A 50 8.711 -3.249 2.177 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.451 -1.486 -1.294 1.00 0.00 H new ATOM 0 HZ PHE A 50 10.554 -3.121 0.546 1.00 0.00 H new ATOM 685 N ASP A 51 7.939 2.751 0.762 1.00 0.00 N ATOM 686 CA ASP A 51 8.480 4.044 0.360 1.00 0.00 C ATOM 687 C ASP A 51 8.014 5.147 1.306 1.00 0.00 C ATOM 688 O ASP A 51 7.013 5.816 1.050 1.00 0.00 O ATOM 689 CB ASP A 51 8.060 4.371 -1.076 1.00 0.00 C ATOM 690 CG ASP A 51 9.222 4.308 -2.047 1.00 0.00 C ATOM 691 OD1 ASP A 51 10.365 4.576 -1.623 1.00 0.00 O ATOM 692 OD2 ASP A 51 8.988 3.990 -3.233 1.00 0.00 O ATOM 0 H ASP A 51 8.645 2.045 0.970 1.00 0.00 H new ATOM 0 HA ASP A 51 9.567 3.987 0.408 1.00 0.00 H new ATOM 0 HB2 ASP A 51 7.287 3.672 -1.394 1.00 0.00 H new ATOM 0 HB3 ASP A 51 7.620 5.368 -1.105 1.00 0.00 H new ATOM 697 N GLY A 52 8.747 5.331 2.399 1.00 0.00 N ATOM 698 CA GLY A 52 8.392 6.353 3.366 1.00 0.00 C ATOM 699 C GLY A 52 9.539 6.691 4.298 1.00 0.00 C ATOM 700 O GLY A 52 10.702 6.671 3.895 1.00 0.00 O ATOM 0 H GLY A 52 9.580 4.791 2.632 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.078 7.254 2.839 1.00 0.00 H new ATOM 0 HA3 GLY A 52 7.539 6.013 3.953 1.00 0.00 H new