USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 425 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 49 THR OG1 : rot -63:sc= 0.00128 USER MOD Set 1.2: A 51 THR OG1 : rot 55:sc= 0.17 USER MOD Set 2.1: A 8 ASN : amide:sc= -0.487 K(o=0.038,f=-8.5!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ -152:sc= 0.525 (180deg=0.179) USER MOD Set 3.1: A 3 TYR OH : rot 30:sc= 0.356 USER MOD Set 3.2: A 50 LYS NZ :NH3+ -134:sc= 0.915 (180deg=-0.000705) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -175:sc= 0.367 (180deg=0.31) USER MOD Single : A 2 GLN : amide:sc= -0.142 K(o=-0.14,f=-1.9!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 24:sc= 0.93 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 84:sc= 0.439 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.589 K(o=-0.59,f=-1.3!) USER MOD Single : A 37 ASN : amide:sc= 0.255 X(o=0.25,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc=-0.00941 USER MOD Single : A 45 TYR OH : rot -139:sc= -0.166 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.166 -13.972 -5.106 1.00 0.00 N ATOM 2 CA MET A 1 -0.865 -13.779 -3.663 1.00 0.00 C ATOM 3 C MET A 1 -1.600 -12.570 -3.095 1.00 0.00 C ATOM 4 O MET A 1 -1.902 -11.618 -3.819 1.00 0.00 O ATOM 5 CB MET A 1 0.643 -13.606 -3.487 1.00 0.00 C ATOM 6 CG MET A 1 1.462 -14.733 -4.096 1.00 0.00 C ATOM 7 SD MET A 1 3.036 -14.982 -3.253 1.00 0.00 S ATOM 8 CE MET A 1 2.527 -16.030 -1.894 1.00 0.00 C ATOM 0 H1 MET A 1 -0.719 -14.850 -5.440 1.00 0.00 H new ATOM 0 H2 MET A 1 -2.195 -14.035 -5.240 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.795 -13.166 -5.649 1.00 0.00 H new ATOM 0 HA MET A 1 -1.207 -14.658 -3.116 1.00 0.00 H new ATOM 0 HB2 MET A 1 0.947 -12.662 -3.940 1.00 0.00 H new ATOM 0 HB3 MET A 1 0.870 -13.537 -2.423 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.885 -15.657 -4.060 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.648 -14.514 -5.148 1.00 0.00 H new ATOM 0 HE1 MET A 1 3.393 -16.273 -1.278 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.786 -15.507 -1.289 1.00 0.00 H new ATOM 0 HE3 MET A 1 2.092 -16.949 -2.286 1.00 0.00 H new ATOM 20 N GLN A 2 -1.832 -12.587 -1.786 1.00 0.00 N ATOM 21 CA GLN A 2 -2.468 -11.470 -1.102 1.00 0.00 C ATOM 22 C GLN A 2 -1.356 -10.541 -0.548 1.00 0.00 C ATOM 23 O GLN A 2 -0.407 -10.992 0.096 1.00 0.00 O ATOM 24 CB GLN A 2 -3.335 -11.963 0.061 1.00 0.00 C ATOM 25 CG GLN A 2 -4.800 -12.141 -0.304 1.00 0.00 C ATOM 26 CD GLN A 2 -5.525 -13.083 0.640 1.00 0.00 C ATOM 27 OE1 GLN A 2 -4.905 -13.904 1.316 1.00 0.00 O ATOM 28 NE2 GLN A 2 -6.847 -12.968 0.688 1.00 0.00 N ATOM 0 H GLN A 2 -1.587 -13.367 -1.176 1.00 0.00 H new ATOM 0 HA GLN A 2 -3.108 -10.937 -1.805 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.941 -12.914 0.420 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.258 -11.255 0.886 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.294 -11.170 -0.293 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.873 -12.524 -1.322 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -7.320 -12.273 0.110 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -7.390 -13.574 1.303 1.00 0.00 H new ATOM 37 N TYR A 3 -1.542 -9.215 -0.775 1.00 0.00 N ATOM 38 CA TYR A 3 -0.652 -8.131 -0.289 1.00 0.00 C ATOM 39 C TYR A 3 -1.456 -7.192 0.622 1.00 0.00 C ATOM 40 O TYR A 3 -2.663 -7.012 0.442 1.00 0.00 O ATOM 41 CB TYR A 3 -0.029 -7.333 -1.439 1.00 0.00 C ATOM 42 CG TYR A 3 0.852 -8.167 -2.341 1.00 0.00 C ATOM 43 CD1 TYR A 3 0.302 -9.087 -3.227 1.00 0.00 C ATOM 44 CD2 TYR A 3 2.236 -8.037 -2.307 1.00 0.00 C ATOM 45 CE1 TYR A 3 1.104 -9.852 -4.052 1.00 0.00 C ATOM 46 CE2 TYR A 3 3.045 -8.800 -3.130 1.00 0.00 C ATOM 47 CZ TYR A 3 2.474 -9.704 -3.999 1.00 0.00 C ATOM 48 OH TYR A 3 3.276 -10.468 -4.817 1.00 0.00 O ATOM 0 H TYR A 3 -2.333 -8.863 -1.314 1.00 0.00 H new ATOM 0 HA TYR A 3 0.167 -8.590 0.265 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.825 -6.886 -2.034 1.00 0.00 H new ATOM 0 HB3 TYR A 3 0.559 -6.514 -1.026 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.771 -9.206 -3.271 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.687 -7.329 -1.627 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.660 -10.562 -4.734 1.00 0.00 H new ATOM 0 HE2 TYR A 3 4.118 -8.688 -3.092 1.00 0.00 H new ATOM 0 HH TYR A 3 2.794 -10.677 -5.645 1.00 0.00 H new ATOM 58 N LYS A 4 -0.763 -6.593 1.599 1.00 0.00 N ATOM 59 CA LYS A 4 -1.372 -5.676 2.537 1.00 0.00 C ATOM 60 C LYS A 4 -0.737 -4.293 2.439 1.00 0.00 C ATOM 61 O LYS A 4 0.472 -4.168 2.266 1.00 0.00 O ATOM 62 CB LYS A 4 -1.219 -6.202 3.965 1.00 0.00 C ATOM 63 CG LYS A 4 -2.011 -7.473 4.232 1.00 0.00 C ATOM 64 CD LYS A 4 -1.973 -7.853 5.704 1.00 0.00 C ATOM 65 CE LYS A 4 -0.585 -8.310 6.124 1.00 0.00 C ATOM 66 NZ LYS A 4 -0.476 -8.472 7.600 1.00 0.00 N ATOM 0 H LYS A 4 0.235 -6.739 1.751 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.430 -5.596 2.288 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.164 -6.393 4.162 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.540 -5.430 4.664 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.045 -7.332 3.918 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.605 -8.289 3.634 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.275 -6.999 6.310 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.693 -8.649 5.894 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.352 -9.257 5.637 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.154 -7.585 5.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.485 -8.784 7.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.673 -7.563 8.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.164 -9.182 7.923 1.00 0.00 H new ATOM 80 N LEU A 5 -1.554 -3.268 2.649 1.00 0.00 N ATOM 81 CA LEU A 5 -1.070 -1.889 2.688 1.00 0.00 C ATOM 82 C LEU A 5 -1.458 -1.344 4.064 1.00 0.00 C ATOM 83 O LEU A 5 -2.641 -1.300 4.406 1.00 0.00 O ATOM 84 CB LEU A 5 -1.735 -1.030 1.608 1.00 0.00 C ATOM 85 CG LEU A 5 -1.418 0.465 1.680 1.00 0.00 C ATOM 86 CD1 LEU A 5 0.029 0.722 1.293 1.00 0.00 C ATOM 87 CD2 LEU A 5 -2.361 1.252 0.783 1.00 0.00 C ATOM 0 H LEU A 5 -2.559 -3.364 2.796 1.00 0.00 H new ATOM 0 HA LEU A 5 0.005 -1.861 2.511 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.430 -1.403 0.630 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.815 -1.160 1.676 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.562 0.800 2.707 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.237 1.791 1.350 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.689 0.187 1.976 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.201 0.373 0.275 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.122 2.314 0.846 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.249 0.915 -0.248 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.389 1.092 1.107 1.00 0.00 H new ATOM 99 N VAL A 6 -0.483 -0.817 4.801 1.00 0.00 N ATOM 100 CA VAL A 6 -0.679 -0.143 6.052 1.00 0.00 C ATOM 101 C VAL A 6 -0.512 1.349 5.775 1.00 0.00 C ATOM 102 O VAL A 6 0.532 1.774 5.268 1.00 0.00 O ATOM 103 CB VAL A 6 0.291 -0.587 7.165 1.00 0.00 C ATOM 104 CG1 VAL A 6 0.046 0.207 8.440 1.00 0.00 C ATOM 105 CG2 VAL A 6 0.161 -2.080 7.425 1.00 0.00 C ATOM 0 H VAL A 6 0.497 -0.857 4.520 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.671 -0.392 6.428 1.00 0.00 H new ATOM 0 HB VAL A 6 1.309 -0.387 6.831 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.741 -0.122 9.213 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.198 1.268 8.243 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.977 0.044 8.779 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.854 -2.374 8.214 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.859 -2.308 7.735 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.395 -2.630 6.513 1.00 0.00 H new ATOM 115 N ILE A 7 -1.509 2.140 6.128 1.00 0.00 N ATOM 116 CA ILE A 7 -1.423 3.597 5.928 1.00 0.00 C ATOM 117 C ILE A 7 -1.229 4.254 7.303 1.00 0.00 C ATOM 118 O ILE A 7 -2.141 4.254 8.133 1.00 0.00 O ATOM 119 CB ILE A 7 -2.685 4.211 5.290 1.00 0.00 C ATOM 120 CG1 ILE A 7 -2.927 3.608 3.905 1.00 0.00 C ATOM 121 CG2 ILE A 7 -2.553 5.724 5.201 1.00 0.00 C ATOM 122 CD1 ILE A 7 -4.247 4.016 3.290 1.00 0.00 C ATOM 0 H ILE A 7 -2.380 1.816 6.549 1.00 0.00 H new ATOM 0 HA ILE A 7 -0.593 3.777 5.245 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.543 3.979 5.921 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.117 3.909 3.240 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.891 2.521 3.980 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.452 6.142 4.748 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.425 6.137 6.201 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.687 5.978 4.589 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.351 3.551 2.309 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.064 3.691 3.934 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.279 5.100 3.183 1.00 0.00 H new ATOM 134 N ASN A 8 -0.053 4.850 7.511 1.00 0.00 N ATOM 135 CA ASN A 8 0.263 5.563 8.757 1.00 0.00 C ATOM 136 C ASN A 8 0.277 7.101 8.422 1.00 0.00 C ATOM 137 O ASN A 8 1.334 7.735 8.357 1.00 0.00 O ATOM 138 CB ASN A 8 1.583 5.029 9.310 1.00 0.00 C ATOM 139 CG ASN A 8 1.868 5.528 10.713 1.00 0.00 C ATOM 140 OD1 ASN A 8 1.197 6.433 11.209 1.00 0.00 O ATOM 141 ND2 ASN A 8 2.870 4.942 11.359 1.00 0.00 N ATOM 0 H ASN A 8 0.704 4.854 6.828 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.476 5.403 9.542 1.00 0.00 H new ATOM 0 HB2 ASN A 8 1.558 3.939 9.313 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.397 5.327 8.649 1.00 0.00 H new ATOM 0 HD21 ASN A 8 3.110 5.239 12.305 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.400 4.195 10.909 1.00 0.00 H new ATOM 148 N GLY A 9 -0.938 7.652 8.207 1.00 0.00 N ATOM 149 CA GLY A 9 -1.099 9.056 7.881 1.00 0.00 C ATOM 150 C GLY A 9 -1.318 9.950 9.092 1.00 0.00 C ATOM 151 O GLY A 9 -1.502 9.461 10.207 1.00 0.00 O ATOM 0 H GLY A 9 -1.813 7.131 8.257 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.214 9.398 7.345 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.945 9.166 7.203 1.00 0.00 H new ATOM 155 N LYS A 10 -1.312 11.255 8.857 1.00 0.00 N ATOM 156 CA LYS A 10 -1.534 12.250 9.939 1.00 0.00 C ATOM 157 C LYS A 10 -2.986 12.245 10.418 1.00 0.00 C ATOM 158 O LYS A 10 -3.289 12.389 11.602 1.00 0.00 O ATOM 159 CB LYS A 10 -1.159 13.642 9.422 1.00 0.00 C ATOM 160 CG LYS A 10 -1.183 14.715 10.497 1.00 0.00 C ATOM 161 CD LYS A 10 -0.177 15.818 10.212 1.00 0.00 C ATOM 162 CE LYS A 10 -0.662 16.743 9.107 1.00 0.00 C ATOM 163 NZ LYS A 10 0.172 17.972 9.006 1.00 0.00 N ATOM 0 H LYS A 10 -1.158 11.665 7.936 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.906 11.983 10.789 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.162 13.601 8.983 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.847 13.922 8.625 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.183 15.143 10.562 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.965 14.265 11.466 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.001 16.395 11.120 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.777 15.376 9.925 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.643 16.212 8.155 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.699 17.022 9.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.191 18.576 8.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.134 18.492 9.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.157 17.707 8.800 1.00 0.00 H new ATOM 177 N THR A 11 -3.854 12.127 9.433 1.00 0.00 N ATOM 178 CA THR A 11 -5.281 12.145 9.595 1.00 0.00 C ATOM 179 C THR A 11 -6.005 10.823 9.250 1.00 0.00 C ATOM 180 O THR A 11 -7.110 10.580 9.736 1.00 0.00 O ATOM 181 CB THR A 11 -5.949 13.322 8.883 1.00 0.00 C ATOM 182 OG1 THR A 11 -5.581 13.357 7.516 1.00 0.00 O ATOM 183 CG2 THR A 11 -5.598 14.664 9.488 1.00 0.00 C ATOM 0 H THR A 11 -3.565 12.012 8.462 1.00 0.00 H new ATOM 0 HA THR A 11 -5.400 12.276 10.671 1.00 0.00 H new ATOM 0 HB THR A 11 -7.020 13.158 8.998 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.020 14.116 7.078 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.105 15.456 8.936 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.916 14.688 10.530 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.520 14.817 9.434 1.00 0.00 H new ATOM 191 N LEU A 12 -5.370 9.967 8.452 1.00 0.00 N ATOM 192 CA LEU A 12 -5.954 8.676 8.107 1.00 0.00 C ATOM 193 C LEU A 12 -5.024 7.545 8.523 1.00 0.00 C ATOM 194 O LEU A 12 -3.863 7.508 8.115 1.00 0.00 O ATOM 195 CB LEU A 12 -6.227 8.577 6.603 1.00 0.00 C ATOM 196 CG LEU A 12 -6.839 7.253 6.140 1.00 0.00 C ATOM 197 CD1 LEU A 12 -8.177 7.017 6.823 1.00 0.00 C ATOM 198 CD2 LEU A 12 -6.999 7.243 4.627 1.00 0.00 C ATOM 0 H LEU A 12 -4.456 10.144 8.035 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.899 8.588 8.643 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.896 9.388 6.317 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.290 8.733 6.068 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.165 6.443 6.420 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.598 6.071 6.482 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.033 6.982 7.903 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -8.861 7.829 6.574 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.435 6.295 4.314 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.653 8.061 4.325 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.023 7.366 4.157 1.00 0.00 H new ATOM 210 N LYS A 13 -5.543 6.580 9.293 1.00 0.00 N ATOM 211 CA LYS A 13 -4.791 5.404 9.721 1.00 0.00 C ATOM 212 C LYS A 13 -5.663 4.170 9.370 1.00 0.00 C ATOM 213 O LYS A 13 -6.851 4.140 9.690 1.00 0.00 O ATOM 214 CB LYS A 13 -4.477 5.479 11.216 1.00 0.00 C ATOM 215 CG LYS A 13 -3.692 6.718 11.612 1.00 0.00 C ATOM 216 CD LYS A 13 -2.962 6.515 12.932 1.00 0.00 C ATOM 217 CE LYS A 13 -2.027 7.676 13.233 1.00 0.00 C ATOM 218 NZ LYS A 13 -0.813 7.652 12.370 1.00 0.00 N ATOM 0 H LYS A 13 -6.503 6.598 9.636 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.828 5.339 9.215 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.412 5.457 11.776 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.911 4.593 11.505 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.972 6.960 10.830 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.369 7.568 11.696 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.688 6.412 13.739 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.392 5.587 12.895 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.558 8.617 13.086 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.728 7.639 14.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.023 8.108 12.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.562 6.667 12.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.005 8.165 11.486 1.00 0.00 H new ATOM 232 N GLY A 14 -5.026 3.086 8.813 1.00 0.00 N ATOM 233 CA GLY A 14 -5.741 1.843 8.582 1.00 0.00 C ATOM 234 C GLY A 14 -4.949 0.845 7.769 1.00 0.00 C ATOM 235 O GLY A 14 -3.726 0.944 7.632 1.00 0.00 O ATOM 0 H GLY A 14 -4.045 3.075 8.533 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.000 1.396 9.542 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.677 2.060 8.068 1.00 0.00 H new ATOM 239 N GLU A 15 -5.679 -0.140 7.243 1.00 0.00 N ATOM 240 CA GLU A 15 -5.108 -1.216 6.458 1.00 0.00 C ATOM 241 C GLU A 15 -6.062 -1.612 5.331 1.00 0.00 C ATOM 242 O GLU A 15 -7.280 -1.582 5.512 1.00 0.00 O ATOM 243 CB GLU A 15 -4.835 -2.400 7.387 1.00 0.00 C ATOM 244 CG GLU A 15 -5.929 -2.630 8.417 1.00 0.00 C ATOM 245 CD GLU A 15 -5.543 -3.659 9.463 1.00 0.00 C ATOM 246 OE1 GLU A 15 -4.720 -4.545 9.150 1.00 0.00 O ATOM 247 OE2 GLU A 15 -6.063 -3.578 10.595 1.00 0.00 O ATOM 0 H GLU A 15 -6.691 -0.207 7.355 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.174 -0.893 6.000 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.717 -3.302 6.787 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.890 -2.235 7.904 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.162 -1.686 8.910 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.837 -2.957 7.910 1.00 0.00 H new ATOM 254 N THR A 16 -5.511 -2.122 4.223 1.00 0.00 N ATOM 255 CA THR A 16 -6.331 -2.681 3.156 1.00 0.00 C ATOM 256 C THR A 16 -5.525 -3.809 2.531 1.00 0.00 C ATOM 257 O THR A 16 -4.344 -3.990 2.822 1.00 0.00 O ATOM 258 CB THR A 16 -6.770 -1.659 2.107 1.00 0.00 C ATOM 259 OG1 THR A 16 -5.740 -0.718 1.861 1.00 0.00 O ATOM 260 CG2 THR A 16 -8.013 -0.887 2.501 1.00 0.00 C ATOM 0 H THR A 16 -4.507 -2.157 4.048 1.00 0.00 H new ATOM 0 HA THR A 16 -7.268 -3.042 3.580 1.00 0.00 H new ATOM 0 HB THR A 16 -6.994 -2.243 1.214 1.00 0.00 H new ATOM 0 HG1 THR A 16 -6.040 -0.074 1.186 1.00 0.00 H new ATOM 0 HG21 THR A 16 -8.268 -0.180 1.711 1.00 0.00 H new ATOM 0 HG22 THR A 16 -8.841 -1.581 2.648 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.826 -0.344 3.428 1.00 0.00 H new ATOM 268 N THR A 17 -6.190 -4.590 1.685 1.00 0.00 N ATOM 269 CA THR A 17 -5.572 -5.719 1.027 1.00 0.00 C ATOM 270 C THR A 17 -5.974 -5.739 -0.437 1.00 0.00 C ATOM 271 O THR A 17 -7.056 -5.282 -0.803 1.00 0.00 O ATOM 272 CB THR A 17 -6.000 -7.027 1.697 1.00 0.00 C ATOM 273 OG1 THR A 17 -5.155 -8.094 1.301 1.00 0.00 O ATOM 274 CG2 THR A 17 -7.423 -7.427 1.376 1.00 0.00 C ATOM 0 H THR A 17 -7.171 -4.452 1.442 1.00 0.00 H new ATOM 0 HA THR A 17 -4.489 -5.622 1.106 1.00 0.00 H new ATOM 0 HB THR A 17 -5.925 -6.840 2.768 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.288 -7.736 1.016 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.661 -8.362 1.883 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.105 -6.647 1.714 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.529 -7.560 0.299 1.00 0.00 H new ATOM 282 N THR A 18 -5.143 -6.382 -1.254 1.00 0.00 N ATOM 283 CA THR A 18 -5.459 -6.594 -2.656 1.00 0.00 C ATOM 284 C THR A 18 -4.864 -7.923 -3.093 1.00 0.00 C ATOM 285 O THR A 18 -3.880 -8.391 -2.517 1.00 0.00 O ATOM 286 CB THR A 18 -4.907 -5.510 -3.578 1.00 0.00 C ATOM 287 OG1 THR A 18 -5.552 -5.550 -4.840 1.00 0.00 O ATOM 288 CG2 THR A 18 -3.417 -5.627 -3.818 1.00 0.00 C ATOM 0 H THR A 18 -4.243 -6.765 -0.963 1.00 0.00 H new ATOM 0 HA THR A 18 -6.546 -6.574 -2.738 1.00 0.00 H new ATOM 0 HB THR A 18 -5.101 -4.568 -3.065 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.186 -4.847 -5.417 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.091 -4.826 -4.481 1.00 0.00 H new ATOM 0 HG22 THR A 18 -2.888 -5.549 -2.868 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.197 -6.591 -4.278 1.00 0.00 H new ATOM 296 N LYS A 19 -5.424 -8.503 -4.144 1.00 0.00 N ATOM 297 CA LYS A 19 -4.921 -9.734 -4.703 1.00 0.00 C ATOM 298 C LYS A 19 -4.129 -9.353 -5.971 1.00 0.00 C ATOM 299 O LYS A 19 -4.641 -8.599 -6.801 1.00 0.00 O ATOM 300 CB LYS A 19 -6.067 -10.696 -5.025 1.00 0.00 C ATOM 301 CG LYS A 19 -6.899 -11.077 -3.810 1.00 0.00 C ATOM 302 CD LYS A 19 -6.591 -12.487 -3.330 1.00 0.00 C ATOM 303 CE LYS A 19 -7.092 -13.534 -4.314 1.00 0.00 C ATOM 304 NZ LYS A 19 -8.522 -13.877 -4.083 1.00 0.00 N ATOM 0 H LYS A 19 -6.240 -8.128 -4.628 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.278 -10.254 -3.993 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.716 -10.238 -5.771 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.656 -11.601 -5.472 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.708 -10.369 -3.003 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.958 -11.001 -4.057 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.515 -12.599 -3.194 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.054 -12.650 -2.357 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.968 -13.164 -5.332 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.484 -14.435 -4.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.823 -14.593 -4.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.637 -14.254 -3.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.106 -13.023 -4.192 1.00 0.00 H new ATOM 318 N ALA A 20 -2.896 -9.869 -6.139 1.00 0.00 N ATOM 319 CA ALA A 20 -2.112 -9.575 -7.294 1.00 0.00 C ATOM 320 C ALA A 20 -1.135 -10.710 -7.627 1.00 0.00 C ATOM 321 O ALA A 20 -0.710 -11.447 -6.733 1.00 0.00 O ATOM 322 CB ALA A 20 -1.320 -8.284 -7.135 1.00 0.00 C ATOM 0 H ALA A 20 -2.443 -10.492 -5.470 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.824 -9.460 -8.111 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.738 -8.100 -8.038 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.007 -7.454 -6.971 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.647 -8.373 -6.282 1.00 0.00 H new ATOM 328 N VAL A 21 -0.718 -10.792 -8.897 1.00 0.00 N ATOM 329 CA VAL A 21 0.269 -11.758 -9.290 1.00 0.00 C ATOM 330 C VAL A 21 1.703 -11.483 -8.846 1.00 0.00 C ATOM 331 O VAL A 21 2.474 -12.423 -8.647 1.00 0.00 O ATOM 332 CB VAL A 21 0.248 -12.008 -10.810 1.00 0.00 C ATOM 333 CG1 VAL A 21 -1.126 -12.484 -11.252 1.00 0.00 C ATOM 334 CG2 VAL A 21 0.653 -10.749 -11.564 1.00 0.00 C ATOM 0 H VAL A 21 -1.057 -10.197 -9.653 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.039 -12.650 -8.745 1.00 0.00 H new ATOM 0 HB VAL A 21 0.971 -12.790 -11.042 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.123 -12.656 -12.328 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.372 -13.413 -10.737 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.870 -11.726 -11.008 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.632 -10.945 -12.636 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.043 -9.944 -11.329 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.660 -10.456 -11.268 1.00 0.00 H new ATOM 344 N ASP A 22 2.076 -10.202 -8.677 1.00 0.00 N ATOM 345 CA ASP A 22 3.421 -9.857 -8.249 1.00 0.00 C ATOM 346 C ASP A 22 3.414 -8.540 -7.434 1.00 0.00 C ATOM 347 O ASP A 22 2.389 -7.854 -7.335 1.00 0.00 O ATOM 348 CB ASP A 22 4.338 -9.838 -9.475 1.00 0.00 C ATOM 349 CG ASP A 22 3.904 -8.811 -10.503 1.00 0.00 C ATOM 350 OD1 ASP A 22 3.293 -7.795 -10.109 1.00 0.00 O ATOM 351 OD2 ASP A 22 4.173 -9.024 -11.704 1.00 0.00 O ATOM 0 H ASP A 22 1.462 -9.402 -8.832 1.00 0.00 H new ATOM 0 HA ASP A 22 3.819 -10.608 -7.566 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.359 -9.623 -9.159 1.00 0.00 H new ATOM 0 HB3 ASP A 22 4.348 -10.827 -9.934 1.00 0.00 H new ATOM 356 N ALA A 23 4.568 -8.244 -6.779 1.00 0.00 N ATOM 357 CA ALA A 23 4.638 -7.092 -5.917 1.00 0.00 C ATOM 358 C ALA A 23 4.544 -5.800 -6.697 1.00 0.00 C ATOM 359 O ALA A 23 3.935 -4.834 -6.234 1.00 0.00 O ATOM 360 CB ALA A 23 5.912 -7.118 -5.086 1.00 0.00 C ATOM 0 H ALA A 23 5.429 -8.788 -6.845 1.00 0.00 H new ATOM 0 HA ALA A 23 3.780 -7.136 -5.246 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.945 -6.239 -4.442 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.927 -8.018 -4.472 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.778 -7.115 -5.748 1.00 0.00 H new ATOM 366 N GLU A 24 5.138 -5.752 -7.869 1.00 0.00 N ATOM 367 CA GLU A 24 5.098 -4.514 -8.670 1.00 0.00 C ATOM 368 C GLU A 24 3.683 -4.038 -9.084 1.00 0.00 C ATOM 369 O GLU A 24 3.327 -2.867 -8.947 1.00 0.00 O ATOM 370 CB GLU A 24 5.952 -4.717 -9.922 1.00 0.00 C ATOM 371 CG GLU A 24 7.447 -4.648 -9.658 1.00 0.00 C ATOM 372 CD GLU A 24 8.259 -4.503 -10.929 1.00 0.00 C ATOM 373 OE1 GLU A 24 8.582 -5.539 -11.545 1.00 0.00 O ATOM 374 OE2 GLU A 24 8.573 -3.354 -11.305 1.00 0.00 O ATOM 0 H GLU A 24 5.647 -6.527 -8.295 1.00 0.00 H new ATOM 0 HA GLU A 24 5.487 -3.725 -8.026 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.714 -5.686 -10.361 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.687 -3.959 -10.659 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.657 -3.805 -8.999 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.761 -5.550 -9.132 1.00 0.00 H new ATOM 381 N THR A 25 2.871 -5.029 -9.551 1.00 0.00 N ATOM 382 CA THR A 25 1.483 -4.704 -9.914 1.00 0.00 C ATOM 383 C THR A 25 0.727 -4.204 -8.660 1.00 0.00 C ATOM 384 O THR A 25 0.012 -3.202 -8.737 1.00 0.00 O ATOM 385 CB THR A 25 0.787 -5.887 -10.591 1.00 0.00 C ATOM 386 OG1 THR A 25 1.469 -6.256 -11.778 1.00 0.00 O ATOM 387 CG2 THR A 25 -0.655 -5.606 -10.955 1.00 0.00 C ATOM 0 H THR A 25 3.143 -6.004 -9.676 1.00 0.00 H new ATOM 0 HA THR A 25 1.483 -3.901 -10.651 1.00 0.00 H new ATOM 0 HB THR A 25 0.807 -6.693 -9.858 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.215 -6.851 -11.555 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.088 -6.486 -11.431 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.218 -5.367 -10.053 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.699 -4.762 -11.644 1.00 0.00 H new ATOM 395 N ALA A 26 0.930 -4.854 -7.483 1.00 0.00 N ATOM 396 CA ALA A 26 0.286 -4.366 -6.224 1.00 0.00 C ATOM 397 C ALA A 26 0.767 -2.920 -6.003 1.00 0.00 C ATOM 398 O ALA A 26 0.044 -2.143 -5.364 1.00 0.00 O ATOM 399 CB ALA A 26 0.632 -5.264 -5.046 1.00 0.00 C ATOM 0 H ALA A 26 1.510 -5.686 -7.375 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.800 -4.391 -6.309 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.150 -4.884 -4.145 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.282 -6.277 -5.245 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.712 -5.275 -4.902 1.00 0.00 H new ATOM 405 N GLU A 27 1.934 -2.542 -6.490 1.00 0.00 N ATOM 406 CA GLU A 27 2.401 -1.177 -6.254 1.00 0.00 C ATOM 407 C GLU A 27 1.609 -0.154 -7.043 1.00 0.00 C ATOM 408 O GLU A 27 1.162 0.848 -6.476 1.00 0.00 O ATOM 409 CB GLU A 27 3.896 -1.028 -6.547 1.00 0.00 C ATOM 410 CG GLU A 27 4.448 0.345 -6.201 1.00 0.00 C ATOM 411 CD GLU A 27 5.816 0.593 -6.808 1.00 0.00 C ATOM 412 OE1 GLU A 27 5.915 0.634 -8.052 1.00 0.00 O ATOM 413 OE2 GLU A 27 6.788 0.745 -6.039 1.00 0.00 O ATOM 0 H GLU A 27 2.562 -3.133 -7.034 1.00 0.00 H new ATOM 0 HA GLU A 27 2.238 -0.981 -5.194 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.445 -1.784 -5.985 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.072 -1.226 -7.604 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.755 1.110 -6.551 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.512 0.445 -5.117 1.00 0.00 H new ATOM 420 N LYS A 28 1.372 -0.413 -8.312 1.00 0.00 N ATOM 421 CA LYS A 28 0.556 0.489 -9.144 1.00 0.00 C ATOM 422 C LYS A 28 -0.868 0.665 -8.589 1.00 0.00 C ATOM 423 O LYS A 28 -1.380 1.788 -8.544 1.00 0.00 O ATOM 424 CB LYS A 28 0.504 0.002 -10.593 1.00 0.00 C ATOM 425 CG LYS A 28 1.875 -0.216 -11.210 1.00 0.00 C ATOM 426 CD LYS A 28 1.772 -0.825 -12.598 1.00 0.00 C ATOM 427 CE LYS A 28 3.010 -0.531 -13.428 1.00 0.00 C ATOM 428 NZ LYS A 28 3.056 -1.354 -14.667 1.00 0.00 N ATOM 0 H LYS A 28 1.725 -1.235 -8.802 1.00 0.00 H new ATOM 0 HA LYS A 28 1.041 1.465 -9.118 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.056 -0.932 -10.634 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.044 0.729 -11.193 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.404 0.735 -11.268 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.464 -0.870 -10.567 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.636 -1.903 -12.514 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.891 -0.431 -13.105 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.026 0.526 -13.694 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.901 -0.724 -12.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.916 -1.124 -15.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.066 -2.363 -14.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.218 -1.152 -15.249 1.00 0.00 H new ATOM 442 N ALA A 29 -1.507 -0.438 -8.139 1.00 0.00 N ATOM 443 CA ALA A 29 -2.867 -0.333 -7.583 1.00 0.00 C ATOM 444 C ALA A 29 -2.863 0.480 -6.276 1.00 0.00 C ATOM 445 O ALA A 29 -3.704 1.362 -6.092 1.00 0.00 O ATOM 446 CB ALA A 29 -3.479 -1.702 -7.334 1.00 0.00 C ATOM 0 H ALA A 29 -1.116 -1.380 -8.150 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.477 0.184 -8.324 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -4.482 -1.583 -6.924 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.534 -2.252 -8.273 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.861 -2.254 -6.626 1.00 0.00 H new ATOM 452 N PHE A 30 -1.937 0.173 -5.351 1.00 0.00 N ATOM 453 CA PHE A 30 -1.872 0.874 -4.070 1.00 0.00 C ATOM 454 C PHE A 30 -1.525 2.347 -4.242 1.00 0.00 C ATOM 455 O PHE A 30 -2.080 3.173 -3.509 1.00 0.00 O ATOM 456 CB PHE A 30 -0.873 0.177 -3.144 1.00 0.00 C ATOM 457 CG PHE A 30 -1.346 -1.157 -2.637 1.00 0.00 C ATOM 458 CD1 PHE A 30 -2.613 -1.299 -2.092 1.00 0.00 C ATOM 459 CD2 PHE A 30 -0.522 -2.270 -2.706 1.00 0.00 C ATOM 460 CE1 PHE A 30 -3.048 -2.525 -1.625 1.00 0.00 C ATOM 461 CE2 PHE A 30 -0.953 -3.498 -2.241 1.00 0.00 C ATOM 462 CZ PHE A 30 -2.216 -3.626 -1.700 1.00 0.00 C ATOM 0 H PHE A 30 -1.230 -0.552 -5.471 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.862 0.836 -3.615 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.068 0.040 -3.677 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.666 0.826 -2.293 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.267 -0.442 -2.032 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.468 -2.176 -3.128 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.037 -2.622 -1.202 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.301 -4.357 -2.301 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.554 -4.585 -1.336 1.00 0.00 H new ATOM 472 N LYS A 31 -0.679 2.711 -5.208 1.00 0.00 N ATOM 473 CA LYS A 31 -0.393 4.142 -5.415 1.00 0.00 C ATOM 474 C LYS A 31 -1.659 4.870 -5.857 1.00 0.00 C ATOM 475 O LYS A 31 -1.881 6.016 -5.461 1.00 0.00 O ATOM 476 CB LYS A 31 0.749 4.359 -6.406 1.00 0.00 C ATOM 477 CG LYS A 31 2.122 4.059 -5.825 1.00 0.00 C ATOM 478 CD LYS A 31 3.201 4.911 -6.474 1.00 0.00 C ATOM 479 CE LYS A 31 4.590 4.471 -6.040 1.00 0.00 C ATOM 480 NZ LYS A 31 5.616 4.773 -7.074 1.00 0.00 N ATOM 0 H LYS A 31 -0.196 2.070 -5.838 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.064 4.561 -4.464 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.587 3.727 -7.279 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.728 5.392 -6.752 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.111 4.241 -4.750 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.356 3.004 -5.967 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.118 4.842 -7.559 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.049 5.957 -6.209 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.855 4.972 -5.109 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.584 3.400 -5.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.549 4.458 -6.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.378 4.275 -7.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.640 5.798 -7.251 1.00 0.00 H new ATOM 494 N GLN A 32 -2.514 4.207 -6.630 1.00 0.00 N ATOM 495 CA GLN A 32 -3.776 4.802 -7.066 1.00 0.00 C ATOM 496 C GLN A 32 -4.729 4.996 -5.892 1.00 0.00 C ATOM 497 O GLN A 32 -5.311 6.072 -5.730 1.00 0.00 O ATOM 498 CB GLN A 32 -4.423 3.966 -8.174 1.00 0.00 C ATOM 499 CG GLN A 32 -5.808 4.450 -8.571 1.00 0.00 C ATOM 500 CD GLN A 32 -6.319 3.782 -9.833 1.00 0.00 C ATOM 501 OE1 GLN A 32 -6.633 2.592 -9.835 1.00 0.00 O ATOM 502 NE2 GLN A 32 -6.406 4.548 -10.916 1.00 0.00 N ATOM 0 H GLN A 32 -2.357 3.258 -6.968 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.556 5.787 -7.477 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.777 3.979 -9.052 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -4.490 2.930 -7.843 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -6.504 4.257 -7.755 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.783 5.529 -8.720 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.135 5.530 -10.869 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.744 4.154 -11.794 1.00 0.00 H new ATOM 511 N TYR A 33 -4.881 3.975 -5.060 1.00 0.00 N ATOM 512 CA TYR A 33 -5.757 4.050 -3.881 1.00 0.00 C ATOM 513 C TYR A 33 -5.330 5.219 -2.967 1.00 0.00 C ATOM 514 O TYR A 33 -6.162 6.048 -2.582 1.00 0.00 O ATOM 515 CB TYR A 33 -5.686 2.724 -3.120 1.00 0.00 C ATOM 516 CG TYR A 33 -6.537 2.694 -1.870 1.00 0.00 C ATOM 517 CD1 TYR A 33 -6.113 3.316 -0.702 1.00 0.00 C ATOM 518 CD2 TYR A 33 -7.763 2.044 -1.859 1.00 0.00 C ATOM 519 CE1 TYR A 33 -6.888 3.290 0.442 1.00 0.00 C ATOM 520 CE2 TYR A 33 -8.545 2.013 -0.720 1.00 0.00 C ATOM 521 CZ TYR A 33 -8.104 2.638 0.428 1.00 0.00 C ATOM 522 OH TYR A 33 -8.880 2.610 1.564 1.00 0.00 O ATOM 0 H TYR A 33 -4.410 3.077 -5.174 1.00 0.00 H new ATOM 0 HA TYR A 33 -6.783 4.229 -4.202 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -6.001 1.918 -3.783 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.649 2.527 -2.848 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.162 3.828 -0.688 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -8.112 1.554 -2.756 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -6.544 3.777 1.342 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -9.496 1.502 -0.729 1.00 0.00 H new ATOM 0 HH TYR A 33 -9.705 2.112 1.385 1.00 0.00 H new ATOM 532 N ALA A 34 -4.044 5.323 -2.662 1.00 0.00 N ATOM 533 CA ALA A 34 -3.498 6.422 -1.843 1.00 0.00 C ATOM 534 C ALA A 34 -3.807 7.791 -2.431 1.00 0.00 C ATOM 535 O ALA A 34 -4.208 8.699 -1.704 1.00 0.00 O ATOM 536 CB ALA A 34 -1.996 6.282 -1.656 1.00 0.00 C ATOM 0 H ALA A 34 -3.340 4.652 -2.971 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.990 6.348 -0.873 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -1.626 7.108 -1.048 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -1.778 5.338 -1.157 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.505 6.300 -2.629 1.00 0.00 H new ATOM 542 N ASN A 35 -3.642 7.939 -3.743 1.00 0.00 N ATOM 543 CA ASN A 35 -3.939 9.228 -4.390 1.00 0.00 C ATOM 544 C ASN A 35 -5.440 9.577 -4.306 1.00 0.00 C ATOM 545 O ASN A 35 -5.782 10.728 -4.038 1.00 0.00 O ATOM 546 CB ASN A 35 -3.489 9.194 -5.852 1.00 0.00 C ATOM 547 CG ASN A 35 -3.677 10.529 -6.550 1.00 0.00 C ATOM 548 OD1 ASN A 35 -4.140 11.501 -5.950 1.00 0.00 O ATOM 549 ND2 ASN A 35 -3.316 10.584 -7.827 1.00 0.00 N ATOM 0 H ASN A 35 -3.313 7.206 -4.372 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.389 10.003 -3.857 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.438 8.908 -5.899 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -4.052 8.427 -6.384 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -3.418 11.455 -8.349 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -2.937 9.756 -8.286 1.00 0.00 H new ATOM 556 N ASP A 36 -6.340 8.592 -4.530 1.00 0.00 N ATOM 557 CA ASP A 36 -7.782 8.858 -4.463 1.00 0.00 C ATOM 558 C ASP A 36 -8.226 9.313 -3.062 1.00 0.00 C ATOM 559 O ASP A 36 -9.275 9.940 -2.916 1.00 0.00 O ATOM 560 CB ASP A 36 -8.610 7.664 -4.943 1.00 0.00 C ATOM 561 CG ASP A 36 -8.491 7.440 -6.438 1.00 0.00 C ATOM 562 OD1 ASP A 36 -8.233 8.420 -7.169 1.00 0.00 O ATOM 563 OD2 ASP A 36 -8.658 6.283 -6.880 1.00 0.00 O ATOM 0 H ASP A 36 -6.094 7.628 -4.754 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.972 9.685 -5.148 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -8.286 6.766 -4.417 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -9.657 7.824 -4.685 1.00 0.00 H new ATOM 568 N ASN A 37 -7.442 8.969 -2.034 1.00 0.00 N ATOM 569 CA ASN A 37 -7.804 9.329 -0.651 1.00 0.00 C ATOM 570 C ASN A 37 -6.932 10.441 -0.059 1.00 0.00 C ATOM 571 O ASN A 37 -7.156 10.822 1.093 1.00 0.00 O ATOM 572 CB ASN A 37 -7.762 8.092 0.248 1.00 0.00 C ATOM 573 CG ASN A 37 -8.950 7.175 0.027 1.00 0.00 C ATOM 574 OD1 ASN A 37 -9.981 7.310 0.685 1.00 0.00 O ATOM 575 ND2 ASN A 37 -8.808 6.234 -0.899 1.00 0.00 N ATOM 0 H ASN A 37 -6.568 8.451 -2.126 1.00 0.00 H new ATOM 0 HA ASN A 37 -8.819 9.723 -0.694 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -6.841 7.540 0.059 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.738 8.406 1.292 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.572 5.586 -1.089 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.935 6.159 -1.420 1.00 0.00 H new ATOM 582 N GLY A 38 -6.035 11.039 -0.830 1.00 0.00 N ATOM 583 CA GLY A 38 -5.271 12.180 -0.353 1.00 0.00 C ATOM 584 C GLY A 38 -4.067 11.903 0.534 1.00 0.00 C ATOM 585 O GLY A 38 -3.677 12.770 1.316 1.00 0.00 O ATOM 0 H GLY A 38 -5.820 10.753 -1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.926 12.740 -1.222 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -5.950 12.832 0.197 1.00 0.00 H new ATOM 589 N VAL A 39 -3.465 10.730 0.432 1.00 0.00 N ATOM 590 CA VAL A 39 -2.300 10.357 1.223 1.00 0.00 C ATOM 591 C VAL A 39 -1.072 10.389 0.336 1.00 0.00 C ATOM 592 O VAL A 39 -1.068 9.970 -0.821 1.00 0.00 O ATOM 593 CB VAL A 39 -2.478 8.975 1.884 1.00 0.00 C ATOM 594 CG1 VAL A 39 -1.231 8.587 2.667 1.00 0.00 C ATOM 595 CG2 VAL A 39 -3.704 8.964 2.787 1.00 0.00 C ATOM 0 H VAL A 39 -3.774 10.000 -0.210 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.179 11.075 2.034 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.628 8.238 1.095 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.379 7.609 3.125 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.376 8.547 1.992 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.045 9.327 3.445 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.811 7.980 3.243 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.587 9.715 3.568 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -4.592 9.189 2.197 1.00 0.00 H new ATOM 605 N ASP A 40 -0.036 10.964 0.951 1.00 0.00 N ATOM 606 CA ASP A 40 1.222 11.133 0.249 1.00 0.00 C ATOM 607 C ASP A 40 2.440 10.997 1.183 1.00 0.00 C ATOM 608 O ASP A 40 2.495 11.443 2.331 1.00 0.00 O ATOM 609 CB ASP A 40 1.223 12.504 -0.432 1.00 0.00 C ATOM 610 CG ASP A 40 1.446 12.405 -1.929 1.00 0.00 C ATOM 611 OD1 ASP A 40 0.496 12.028 -2.649 1.00 0.00 O ATOM 612 OD2 ASP A 40 2.570 12.703 -2.384 1.00 0.00 O ATOM 0 H ASP A 40 -0.048 11.310 1.910 1.00 0.00 H new ATOM 0 HA ASP A 40 1.310 10.339 -0.493 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.273 13.002 -0.241 1.00 0.00 H new ATOM 0 HB3 ASP A 40 2.003 13.125 0.009 1.00 0.00 H new ATOM 617 N GLY A 41 3.342 10.213 0.564 1.00 0.00 N ATOM 618 CA GLY A 41 4.506 9.879 1.364 1.00 0.00 C ATOM 619 C GLY A 41 5.608 9.010 0.805 1.00 0.00 C ATOM 620 O GLY A 41 5.814 8.903 -0.403 1.00 0.00 O ATOM 0 H GLY A 41 3.294 9.839 -0.384 1.00 0.00 H new ATOM 0 HA2 GLY A 41 4.964 10.819 1.670 1.00 0.00 H new ATOM 0 HA3 GLY A 41 4.143 9.392 2.269 1.00 0.00 H new ATOM 624 N VAL A 42 6.327 8.399 1.753 1.00 0.00 N ATOM 625 CA VAL A 42 7.441 7.529 1.446 1.00 0.00 C ATOM 626 C VAL A 42 6.996 6.054 1.482 1.00 0.00 C ATOM 627 O VAL A 42 6.219 5.660 2.355 1.00 0.00 O ATOM 628 CB VAL A 42 8.610 7.786 2.424 1.00 0.00 C ATOM 629 CG1 VAL A 42 9.687 6.729 2.247 1.00 0.00 C ATOM 630 CG2 VAL A 42 9.193 9.174 2.257 1.00 0.00 C ATOM 0 H VAL A 42 6.144 8.501 2.751 1.00 0.00 H new ATOM 0 HA VAL A 42 7.792 7.749 0.438 1.00 0.00 H new ATOM 0 HB VAL A 42 8.212 7.722 3.437 1.00 0.00 H new ATOM 0 HG11 VAL A 42 10.504 6.922 2.942 1.00 0.00 H new ATOM 0 HG12 VAL A 42 9.266 5.744 2.447 1.00 0.00 H new ATOM 0 HG13 VAL A 42 10.064 6.762 1.225 1.00 0.00 H new ATOM 0 HG21 VAL A 42 10.011 9.312 2.963 1.00 0.00 H new ATOM 0 HG22 VAL A 42 9.568 9.291 1.240 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.420 9.919 2.447 1.00 0.00 H new ATOM 640 N TRP A 43 7.442 5.259 0.502 1.00 0.00 N ATOM 641 CA TRP A 43 7.031 3.854 0.403 1.00 0.00 C ATOM 642 C TRP A 43 8.140 2.879 0.770 1.00 0.00 C ATOM 643 O TRP A 43 9.281 3.022 0.332 1.00 0.00 O ATOM 644 CB TRP A 43 6.657 3.584 -1.055 1.00 0.00 C ATOM 645 CG TRP A 43 5.356 4.210 -1.456 1.00 0.00 C ATOM 646 CD1 TRP A 43 5.156 5.503 -1.847 1.00 0.00 C ATOM 647 CD2 TRP A 43 4.074 3.574 -1.499 1.00 0.00 C ATOM 648 NE1 TRP A 43 3.828 5.709 -2.134 1.00 0.00 N ATOM 649 CE2 TRP A 43 3.143 4.540 -1.927 1.00 0.00 C ATOM 650 CE3 TRP A 43 3.624 2.281 -1.218 1.00 0.00 C ATOM 651 CZ2 TRP A 43 1.789 4.252 -2.080 1.00 0.00 C ATOM 652 CZ3 TRP A 43 2.281 1.996 -1.371 1.00 0.00 C ATOM 653 CH2 TRP A 43 1.377 2.977 -1.799 1.00 0.00 C ATOM 0 H TRP A 43 8.084 5.563 -0.230 1.00 0.00 H new ATOM 0 HA TRP A 43 6.206 3.703 1.099 1.00 0.00 H new ATOM 0 HB2 TRP A 43 7.449 3.961 -1.702 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.600 2.507 -1.215 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.929 6.254 -1.920 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.419 6.588 -2.450 1.00 0.00 H new ATOM 0 HE3 TRP A 43 4.314 1.519 -0.887 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 1.090 5.007 -2.408 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.922 1.000 -1.157 1.00 0.00 H new ATOM 0 HH2 TRP A 43 0.333 2.722 -1.910 1.00 0.00 H new ATOM 664 N THR A 44 7.762 1.827 1.509 1.00 0.00 N ATOM 665 CA THR A 44 8.694 0.755 1.853 1.00 0.00 C ATOM 666 C THR A 44 7.995 -0.584 1.611 1.00 0.00 C ATOM 667 O THR A 44 6.768 -0.686 1.703 1.00 0.00 O ATOM 668 CB THR A 44 9.172 0.800 3.305 1.00 0.00 C ATOM 669 OG1 THR A 44 8.078 0.964 4.189 1.00 0.00 O ATOM 670 CG2 THR A 44 10.153 1.919 3.576 1.00 0.00 C ATOM 0 H THR A 44 6.819 1.699 1.877 1.00 0.00 H new ATOM 0 HA THR A 44 9.576 0.882 1.226 1.00 0.00 H new ATOM 0 HB THR A 44 9.675 -0.152 3.473 1.00 0.00 H new ATOM 0 HG1 THR A 44 8.405 0.989 5.113 1.00 0.00 H new ATOM 0 HG21 THR A 44 10.452 1.895 4.624 1.00 0.00 H new ATOM 0 HG22 THR A 44 11.032 1.793 2.944 1.00 0.00 H new ATOM 0 HG23 THR A 44 9.682 2.877 3.355 1.00 0.00 H new ATOM 678 N TYR A 45 8.791 -1.606 1.314 1.00 0.00 N ATOM 679 CA TYR A 45 8.299 -2.951 1.055 1.00 0.00 C ATOM 680 C TYR A 45 9.087 -4.008 1.795 1.00 0.00 C ATOM 681 O TYR A 45 10.317 -4.027 1.733 1.00 0.00 O ATOM 682 CB TYR A 45 8.327 -3.252 -0.447 1.00 0.00 C ATOM 683 CG TYR A 45 7.872 -4.652 -0.800 1.00 0.00 C ATOM 684 CD1 TYR A 45 6.717 -5.189 -0.248 1.00 0.00 C ATOM 685 CD2 TYR A 45 8.601 -5.436 -1.687 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.300 -6.468 -0.568 1.00 0.00 C ATOM 687 CE2 TYR A 45 8.191 -6.715 -2.014 1.00 0.00 C ATOM 688 CZ TYR A 45 7.041 -7.225 -1.450 1.00 0.00 C ATOM 689 OH TYR A 45 6.630 -8.499 -1.771 1.00 0.00 O ATOM 0 H TYR A 45 9.805 -1.521 1.246 1.00 0.00 H new ATOM 0 HA TYR A 45 7.273 -2.984 1.421 1.00 0.00 H new ATOM 0 HB2 TYR A 45 7.692 -2.533 -0.964 1.00 0.00 H new ATOM 0 HB3 TYR A 45 9.341 -3.106 -0.818 1.00 0.00 H new ATOM 0 HD1 TYR A 45 6.134 -4.598 0.443 1.00 0.00 H new ATOM 0 HD2 TYR A 45 9.503 -5.039 -2.128 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.399 -6.871 -0.130 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.767 -7.311 -2.706 1.00 0.00 H new ATOM 0 HH TYR A 45 7.408 -9.094 -1.809 1.00 0.00 H new ATOM 699 N ASP A 46 8.387 -4.941 2.444 1.00 0.00 N ATOM 700 CA ASP A 46 8.993 -6.064 3.138 1.00 0.00 C ATOM 701 C ASP A 46 8.571 -7.350 2.432 1.00 0.00 C ATOM 702 O ASP A 46 7.416 -7.770 2.521 1.00 0.00 O ATOM 703 CB ASP A 46 8.559 -6.133 4.603 1.00 0.00 C ATOM 704 CG ASP A 46 9.169 -7.315 5.334 1.00 0.00 C ATOM 705 OD1 ASP A 46 8.811 -8.468 5.011 1.00 0.00 O ATOM 706 OD2 ASP A 46 10.010 -7.086 6.228 1.00 0.00 O ATOM 0 H ASP A 46 7.369 -4.931 2.499 1.00 0.00 H new ATOM 0 HA ASP A 46 10.075 -5.937 3.119 1.00 0.00 H new ATOM 0 HB2 ASP A 46 8.846 -5.210 5.108 1.00 0.00 H new ATOM 0 HB3 ASP A 46 7.472 -6.200 4.654 1.00 0.00 H new ATOM 711 N ASP A 47 9.497 -7.933 1.684 1.00 0.00 N ATOM 712 CA ASP A 47 9.198 -9.132 0.905 1.00 0.00 C ATOM 713 C ASP A 47 8.801 -10.331 1.763 1.00 0.00 C ATOM 714 O ASP A 47 8.085 -11.209 1.280 1.00 0.00 O ATOM 715 CB ASP A 47 10.384 -9.510 0.018 1.00 0.00 C ATOM 716 CG ASP A 47 10.045 -10.615 -0.965 1.00 0.00 C ATOM 717 OD1 ASP A 47 9.220 -10.372 -1.872 1.00 0.00 O ATOM 718 OD2 ASP A 47 10.603 -11.724 -0.827 1.00 0.00 O ATOM 0 H ASP A 47 10.457 -7.600 1.598 1.00 0.00 H new ATOM 0 HA ASP A 47 8.335 -8.879 0.289 1.00 0.00 H new ATOM 0 HB2 ASP A 47 10.718 -8.630 -0.531 1.00 0.00 H new ATOM 0 HB3 ASP A 47 11.216 -9.829 0.646 1.00 0.00 H new ATOM 723 N ALA A 48 9.283 -10.423 2.999 1.00 0.00 N ATOM 724 CA ALA A 48 8.965 -11.609 3.855 1.00 0.00 C ATOM 725 C ALA A 48 7.484 -11.655 4.272 1.00 0.00 C ATOM 726 O ALA A 48 6.902 -12.735 4.402 1.00 0.00 O ATOM 727 CB ALA A 48 9.836 -11.582 5.101 1.00 0.00 C ATOM 0 H ALA A 48 9.880 -9.723 3.439 1.00 0.00 H new ATOM 0 HA ALA A 48 9.167 -12.501 3.262 1.00 0.00 H new ATOM 0 HB1 ALA A 48 9.605 -12.445 5.725 1.00 0.00 H new ATOM 0 HB2 ALA A 48 10.886 -11.614 4.811 1.00 0.00 H new ATOM 0 HB3 ALA A 48 9.642 -10.667 5.661 1.00 0.00 H new ATOM 733 N THR A 49 6.884 -10.492 4.492 1.00 0.00 N ATOM 734 CA THR A 49 5.434 -10.426 4.919 1.00 0.00 C ATOM 735 C THR A 49 4.536 -9.925 3.781 1.00 0.00 C ATOM 736 O THR A 49 3.334 -9.771 3.984 1.00 0.00 O ATOM 737 CB THR A 49 5.222 -9.492 6.113 1.00 0.00 C ATOM 738 OG1 THR A 49 5.566 -8.160 5.772 1.00 0.00 O ATOM 739 CG2 THR A 49 6.032 -9.878 7.331 1.00 0.00 C ATOM 0 H THR A 49 7.339 -9.585 4.393 1.00 0.00 H new ATOM 0 HA THR A 49 5.167 -11.445 5.198 1.00 0.00 H new ATOM 0 HB THR A 49 4.164 -9.578 6.362 1.00 0.00 H new ATOM 0 HG1 THR A 49 6.521 -8.114 5.557 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.833 -9.174 8.139 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.754 -10.883 7.649 1.00 0.00 H new ATOM 0 HG23 THR A 49 7.093 -9.856 7.084 1.00 0.00 H new ATOM 747 N LYS A 50 5.101 -9.649 2.603 1.00 0.00 N ATOM 748 CA LYS A 50 4.302 -9.131 1.448 1.00 0.00 C ATOM 749 C LYS A 50 3.475 -7.899 1.844 1.00 0.00 C ATOM 750 O LYS A 50 2.288 -7.775 1.518 1.00 0.00 O ATOM 751 CB LYS A 50 3.367 -10.194 0.861 1.00 0.00 C ATOM 752 CG LYS A 50 4.099 -11.412 0.318 1.00 0.00 C ATOM 753 CD LYS A 50 4.725 -11.126 -1.038 1.00 0.00 C ATOM 754 CE LYS A 50 5.150 -12.409 -1.735 1.00 0.00 C ATOM 755 NZ LYS A 50 5.032 -12.301 -3.214 1.00 0.00 N ATOM 0 H LYS A 50 6.095 -9.768 2.407 1.00 0.00 H new ATOM 0 HA LYS A 50 5.028 -8.851 0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.666 -10.515 1.631 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.778 -9.747 0.060 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.874 -11.716 1.021 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.404 -12.247 0.230 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.012 -10.589 -1.664 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.590 -10.475 -0.911 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.181 -12.643 -1.469 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.534 -13.236 -1.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.568 -13.153 -3.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.465 -11.464 -3.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.980 -12.210 -3.632 1.00 0.00 H new ATOM 769 N THR A 51 4.116 -7.008 2.594 1.00 0.00 N ATOM 770 CA THR A 51 3.481 -5.815 3.092 1.00 0.00 C ATOM 771 C THR A 51 4.169 -4.539 2.619 1.00 0.00 C ATOM 772 O THR A 51 5.379 -4.374 2.776 1.00 0.00 O ATOM 773 CB THR A 51 3.466 -5.827 4.623 1.00 0.00 C ATOM 774 OG1 THR A 51 2.712 -6.925 5.108 1.00 0.00 O ATOM 775 CG2 THR A 51 2.882 -4.567 5.227 1.00 0.00 C ATOM 0 H THR A 51 5.094 -7.103 2.869 1.00 0.00 H new ATOM 0 HA THR A 51 2.465 -5.816 2.696 1.00 0.00 H new ATOM 0 HB THR A 51 4.512 -5.902 4.921 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.065 -7.757 4.729 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.902 -4.642 6.314 1.00 0.00 H new ATOM 0 HG22 THR A 51 3.471 -3.706 4.912 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.852 -4.445 4.890 1.00 0.00 H new ATOM 783 N PHE A 52 3.366 -3.609 2.100 1.00 0.00 N ATOM 784 CA PHE A 52 3.853 -2.304 1.674 1.00 0.00 C ATOM 785 C PHE A 52 3.381 -1.345 2.815 1.00 0.00 C ATOM 786 O PHE A 52 2.232 -1.430 3.251 1.00 0.00 O ATOM 787 CB PHE A 52 3.181 -1.880 0.366 1.00 0.00 C ATOM 788 CG PHE A 52 3.676 -2.640 -0.832 1.00 0.00 C ATOM 789 CD1 PHE A 52 4.806 -2.221 -1.517 1.00 0.00 C ATOM 790 CD2 PHE A 52 3.011 -3.774 -1.274 1.00 0.00 C ATOM 791 CE1 PHE A 52 5.264 -2.918 -2.619 1.00 0.00 C ATOM 792 CE2 PHE A 52 3.465 -4.476 -2.376 1.00 0.00 C ATOM 793 CZ PHE A 52 4.593 -4.046 -3.048 1.00 0.00 C ATOM 0 H PHE A 52 2.364 -3.742 1.965 1.00 0.00 H new ATOM 0 HA PHE A 52 4.930 -2.299 1.506 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.104 -2.021 0.457 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.351 -0.815 0.207 1.00 0.00 H new ATOM 0 HD1 PHE A 52 5.335 -1.339 -1.186 1.00 0.00 H new ATOM 0 HD2 PHE A 52 2.128 -4.113 -0.752 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.146 -2.581 -3.144 1.00 0.00 H new ATOM 0 HE2 PHE A 52 2.939 -5.358 -2.710 1.00 0.00 H new ATOM 0 HZ PHE A 52 4.950 -4.592 -3.909 1.00 0.00 H new ATOM 803 N THR A 53 4.231 -0.408 3.242 1.00 0.00 N ATOM 804 CA THR A 53 3.873 0.584 4.245 1.00 0.00 C ATOM 805 C THR A 53 4.087 1.948 3.617 1.00 0.00 C ATOM 806 O THR A 53 5.111 2.187 2.968 1.00 0.00 O ATOM 807 CB THR A 53 4.735 0.465 5.503 1.00 0.00 C ATOM 808 OG1 THR A 53 4.602 -0.820 6.082 1.00 0.00 O ATOM 809 CG2 THR A 53 4.391 1.487 6.566 1.00 0.00 C ATOM 0 H THR A 53 5.187 -0.320 2.898 1.00 0.00 H new ATOM 0 HA THR A 53 2.838 0.432 4.551 1.00 0.00 H new ATOM 0 HB THR A 53 5.757 0.644 5.170 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.162 -0.877 6.884 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.040 1.346 7.430 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.533 2.491 6.165 1.00 0.00 H new ATOM 0 HG23 THR A 53 3.351 1.361 6.869 1.00 0.00 H new ATOM 817 N VAL A 54 3.158 2.866 3.875 1.00 0.00 N ATOM 818 CA VAL A 54 3.306 4.234 3.394 1.00 0.00 C ATOM 819 C VAL A 54 3.221 5.098 4.679 1.00 0.00 C ATOM 820 O VAL A 54 2.207 5.071 5.388 1.00 0.00 O ATOM 821 CB VAL A 54 2.265 4.672 2.345 1.00 0.00 C ATOM 822 CG1 VAL A 54 0.853 4.510 2.889 1.00 0.00 C ATOM 823 CG2 VAL A 54 2.516 6.107 1.908 1.00 0.00 C ATOM 0 H VAL A 54 2.306 2.689 4.407 1.00 0.00 H new ATOM 0 HA VAL A 54 4.246 4.344 2.854 1.00 0.00 H new ATOM 0 HB VAL A 54 2.367 4.028 1.471 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.134 4.825 2.133 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.679 3.464 3.143 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.734 5.125 3.781 1.00 0.00 H new ATOM 0 HG21 VAL A 54 1.771 6.397 1.167 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.446 6.768 2.772 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.512 6.185 1.471 1.00 0.00 H new ATOM 833 N THR A 55 4.289 5.837 4.984 1.00 0.00 N ATOM 834 CA THR A 55 4.341 6.680 6.177 1.00 0.00 C ATOM 835 C THR A 55 4.462 8.150 5.785 1.00 0.00 C ATOM 836 O THR A 55 5.386 8.539 5.062 1.00 0.00 O ATOM 837 CB THR A 55 5.576 6.309 7.011 1.00 0.00 C ATOM 838 OG1 THR A 55 5.554 4.933 7.352 1.00 0.00 O ATOM 839 CG2 THR A 55 5.725 7.090 8.289 1.00 0.00 C ATOM 0 H THR A 55 5.135 5.868 4.415 1.00 0.00 H new ATOM 0 HA THR A 55 3.426 6.524 6.749 1.00 0.00 H new ATOM 0 HB THR A 55 6.422 6.556 6.369 1.00 0.00 H new ATOM 0 HG1 THR A 55 6.349 4.714 7.882 1.00 0.00 H new ATOM 0 HG21 THR A 55 6.623 6.762 8.813 1.00 0.00 H new ATOM 0 HG22 THR A 55 5.806 8.152 8.059 1.00 0.00 H new ATOM 0 HG23 THR A 55 4.854 6.922 8.922 1.00 0.00 H new ATOM 847 N GLU A 56 3.498 8.962 6.244 1.00 0.00 N ATOM 848 CA GLU A 56 3.432 10.390 5.959 1.00 0.00 C ATOM 849 C GLU A 56 4.177 11.184 7.030 1.00 0.00 C ATOM 850 O GLU A 56 4.628 12.308 6.725 1.00 0.00 O ATOM 851 CB GLU A 56 1.967 10.829 5.924 1.00 0.00 C ATOM 852 CG GLU A 56 1.772 12.286 5.543 1.00 0.00 C ATOM 853 CD GLU A 56 0.524 12.885 6.158 1.00 0.00 C ATOM 854 OE1 GLU A 56 0.611 13.408 7.289 1.00 0.00 O ATOM 855 OE2 GLU A 56 -0.542 12.833 5.508 1.00 0.00 O ATOM 0 H GLU A 56 2.733 8.632 6.833 1.00 0.00 H new ATOM 0 HA GLU A 56 3.901 10.581 4.994 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.427 10.202 5.215 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.522 10.657 6.904 1.00 0.00 H new ATOM 0 HG2 GLU A 56 2.642 12.861 5.861 1.00 0.00 H new ATOM 0 HG3 GLU A 56 1.714 12.370 4.458 1.00 0.00 H new TER 862 GLU A 56