USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 471 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 1 TRP N :NH3+ 157:sc= 0.232 (180deg=0.0879) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl -111:sc= -0.291 (180deg=-1.91!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -132:sc= 0.585 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.437 X(o=-0.44,f=-0.0012) USER MOD Single : A 19 ASN : amide:sc= -0.253 K(o=-0.25,f=-2.9!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.432 USER MOD Single : A 26 MET CE :methyl -153:sc= 0 (180deg=-0.0448) USER MOD Single : A 29 SER OG : rot -44:sc= 0.417 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0175 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN :FLIP amide:sc= -0.982 F(o=-2.7,f=-0.98) USER MOD Single : A 35 CYS SG : rot -12:sc= -2.3! USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN :FLIP amide:sc= 0 F(o=-0.65,f=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0.567 USER MOD Single : A 53 GLN :FLIP amide:sc= -0.243 F(o=-0.78,f=-0.24) USER MOD Single : A 54 GLN : amide:sc= -0.204 K(o=-0.2,f=-4!) USER MOD Single : A 55 HIS : no HD1:sc= -0.148 X(o=-0.15,f=-0.14) USER MOD Single : A 56 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0326) USER MOD Single : A 58 LYS NZ :NH3+ -174:sc=-0.00246 (180deg=-0.0749) USER MOD Single : A 59 MET CE :methyl 156:sc= -0.196 (180deg=-0.97) USER MOD Single : A 61 LYS NZ :NH3+ 171:sc=-0.000627 (180deg=-0.0855) USER MOD Single : A 64 ASN : amide:sc= 0.156 X(o=0.16,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.361 0.524 -0.181 1.00 0.00 N ATOM 2 CA TRP A 1 2.459 0.258 -1.133 1.00 0.00 C ATOM 3 C TRP A 1 2.557 -1.245 -1.448 1.00 0.00 C ATOM 4 O TRP A 1 2.883 -2.056 -0.570 1.00 0.00 O ATOM 5 CB TRP A 1 3.803 0.814 -0.594 1.00 0.00 C ATOM 6 CG TRP A 1 3.903 2.325 -0.608 1.00 0.00 C ATOM 7 CD1 TRP A 1 3.292 3.210 0.242 1.00 0.00 C ATOM 8 CD2 TRP A 1 4.669 3.123 -1.525 1.00 0.00 C ATOM 9 NE1 TRP A 1 3.623 4.494 -0.099 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.471 4.468 -1.176 1.00 0.00 C ATOM 11 CE3 TRP A 1 5.512 2.823 -2.603 1.00 0.00 C ATOM 12 CZ2 TRP A 1 5.071 5.511 -1.877 1.00 0.00 C ATOM 13 CZ3 TRP A 1 6.107 3.858 -3.297 1.00 0.00 C ATOM 14 CH2 TRP A 1 5.889 5.189 -2.928 1.00 0.00 C ATOM 0 H1 TRP A 1 1.539 1.422 0.312 1.00 0.00 H new ATOM 0 H2 TRP A 1 0.461 0.585 -0.698 1.00 0.00 H new ATOM 0 H3 TRP A 1 1.309 -0.248 0.514 1.00 0.00 H new ATOM 0 HA TRP A 1 2.238 0.777 -2.065 1.00 0.00 H new ATOM 0 HB2 TRP A 1 3.945 0.462 0.428 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.618 0.402 -1.189 1.00 0.00 H new ATOM 0 HD1 TRP A 1 2.644 2.935 1.061 1.00 0.00 H new ATOM 0 HE1 TRP A 1 3.292 5.335 0.373 1.00 0.00 H new ATOM 0 HE3 TRP A 1 5.694 1.797 -2.887 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.897 6.541 -1.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 6.750 3.636 -4.136 1.00 0.00 H new ATOM 0 HH2 TRP A 1 6.375 5.979 -3.482 1.00 0.00 H new ATOM 25 N THR A 2 2.249 -1.596 -2.710 1.00 0.00 N ATOM 26 CA THR A 2 2.349 -2.970 -3.242 1.00 0.00 C ATOM 27 C THR A 2 3.563 -3.053 -4.209 1.00 0.00 C ATOM 28 O THR A 2 4.038 -2.017 -4.674 1.00 0.00 O ATOM 29 CB THR A 2 1.006 -3.352 -3.969 1.00 0.00 C ATOM 30 OG1 THR A 2 -0.100 -3.133 -3.072 1.00 0.00 O ATOM 31 CG2 THR A 2 0.963 -4.817 -4.453 1.00 0.00 C ATOM 0 H THR A 2 1.918 -0.923 -3.401 1.00 0.00 H new ATOM 0 HA THR A 2 2.506 -3.681 -2.431 1.00 0.00 H new ATOM 0 HB THR A 2 0.940 -2.717 -4.852 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.938 -3.368 -3.522 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.009 -5.010 -4.944 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.776 -4.991 -5.158 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.073 -5.486 -3.599 1.00 0.00 H new ATOM 39 N GLU A 3 4.061 -4.279 -4.506 1.00 0.00 N ATOM 40 CA GLU A 3 5.240 -4.516 -5.392 1.00 0.00 C ATOM 41 C GLU A 3 5.124 -3.858 -6.788 1.00 0.00 C ATOM 42 O GLU A 3 6.137 -3.714 -7.478 1.00 0.00 O ATOM 43 CB GLU A 3 5.528 -6.042 -5.527 1.00 0.00 C ATOM 44 CG GLU A 3 6.184 -6.683 -4.290 1.00 0.00 C ATOM 45 CD GLU A 3 7.625 -6.191 -4.044 1.00 0.00 C ATOM 46 OE1 GLU A 3 7.808 -5.096 -3.459 1.00 0.00 O ATOM 47 OE2 GLU A 3 8.581 -6.889 -4.437 1.00 0.00 O ATOM 0 H GLU A 3 3.657 -5.140 -4.138 1.00 0.00 H new ATOM 0 HA GLU A 3 6.082 -4.027 -4.902 1.00 0.00 H new ATOM 0 HB2 GLU A 3 4.590 -6.558 -5.733 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.176 -6.201 -6.389 1.00 0.00 H new ATOM 0 HG2 GLU A 3 5.577 -6.465 -3.411 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.192 -7.766 -4.411 1.00 0.00 H new ATOM 54 N GLU A 4 3.896 -3.511 -7.207 1.00 0.00 N ATOM 55 CA GLU A 4 3.661 -2.718 -8.434 1.00 0.00 C ATOM 56 C GLU A 4 4.440 -1.376 -8.374 1.00 0.00 C ATOM 57 O GLU A 4 5.304 -1.095 -9.214 1.00 0.00 O ATOM 58 CB GLU A 4 2.137 -2.433 -8.595 1.00 0.00 C ATOM 59 CG GLU A 4 1.240 -3.681 -8.732 1.00 0.00 C ATOM 60 CD GLU A 4 1.537 -4.510 -9.992 1.00 0.00 C ATOM 61 OE1 GLU A 4 1.090 -4.118 -11.091 1.00 0.00 O ATOM 62 OE2 GLU A 4 2.236 -5.547 -9.893 1.00 0.00 O ATOM 0 H GLU A 4 3.042 -3.768 -6.712 1.00 0.00 H new ATOM 0 HA GLU A 4 4.016 -3.291 -9.291 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.800 -1.857 -7.733 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.993 -1.805 -9.474 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.370 -4.311 -7.852 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.196 -3.369 -8.749 1.00 0.00 H new ATOM 69 N GLU A 5 4.135 -0.580 -7.341 1.00 0.00 N ATOM 70 CA GLU A 5 4.762 0.743 -7.121 1.00 0.00 C ATOM 71 C GLU A 5 6.147 0.625 -6.445 1.00 0.00 C ATOM 72 O GLU A 5 7.054 1.415 -6.731 1.00 0.00 O ATOM 73 CB GLU A 5 3.796 1.648 -6.306 1.00 0.00 C ATOM 74 CG GLU A 5 3.358 1.078 -4.938 1.00 0.00 C ATOM 75 CD GLU A 5 2.187 1.846 -4.302 1.00 0.00 C ATOM 76 OE1 GLU A 5 2.354 3.042 -3.980 1.00 0.00 O ATOM 77 OE2 GLU A 5 1.094 1.266 -4.129 1.00 0.00 O ATOM 0 H GLU A 5 3.447 -0.829 -6.630 1.00 0.00 H new ATOM 0 HA GLU A 5 4.940 1.206 -8.092 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.278 2.612 -6.143 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.905 1.834 -6.906 1.00 0.00 H new ATOM 0 HG2 GLU A 5 3.073 0.033 -5.063 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.208 1.097 -4.256 1.00 0.00 H new ATOM 84 N MET A 6 6.298 -0.377 -5.551 1.00 0.00 N ATOM 85 CA MET A 6 7.543 -0.597 -4.772 1.00 0.00 C ATOM 86 C MET A 6 8.654 -1.214 -5.627 1.00 0.00 C ATOM 87 O MET A 6 9.826 -1.100 -5.283 1.00 0.00 O ATOM 88 CB MET A 6 7.278 -1.498 -3.532 1.00 0.00 C ATOM 89 CG MET A 6 6.410 -0.846 -2.454 1.00 0.00 C ATOM 90 SD MET A 6 6.170 -1.892 -0.998 1.00 0.00 S ATOM 91 CE MET A 6 7.843 -2.101 -0.379 1.00 0.00 C ATOM 0 H MET A 6 5.564 -1.056 -5.347 1.00 0.00 H new ATOM 0 HA MET A 6 7.877 0.385 -4.436 1.00 0.00 H new ATOM 0 HB2 MET A 6 6.796 -2.418 -3.862 1.00 0.00 H new ATOM 0 HB3 MET A 6 8.234 -1.779 -3.091 1.00 0.00 H new ATOM 0 HG2 MET A 6 6.870 0.093 -2.146 1.00 0.00 H new ATOM 0 HG3 MET A 6 5.437 -0.600 -2.880 1.00 0.00 H new ATOM 0 HE1 MET A 6 8.158 -3.134 -0.524 1.00 0.00 H new ATOM 0 HE2 MET A 6 8.517 -1.437 -0.921 1.00 0.00 H new ATOM 0 HE3 MET A 6 7.871 -1.858 0.683 1.00 0.00 H new ATOM 101 N GLY A 7 8.263 -1.891 -6.713 1.00 0.00 N ATOM 102 CA GLY A 7 9.210 -2.442 -7.683 1.00 0.00 C ATOM 103 C GLY A 7 9.873 -1.349 -8.501 1.00 0.00 C ATOM 104 O GLY A 7 11.083 -1.384 -8.729 1.00 0.00 O ATOM 0 H GLY A 7 7.285 -2.071 -6.941 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.973 -3.019 -7.160 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.690 -3.131 -8.349 1.00 0.00 H new ATOM 108 N THR A 8 9.062 -0.362 -8.924 1.00 0.00 N ATOM 109 CA THR A 8 9.544 0.829 -9.650 1.00 0.00 C ATOM 110 C THR A 8 10.391 1.725 -8.721 1.00 0.00 C ATOM 111 O THR A 8 11.385 2.321 -9.153 1.00 0.00 O ATOM 112 CB THR A 8 8.341 1.641 -10.227 1.00 0.00 C ATOM 113 OG1 THR A 8 7.494 0.765 -10.985 1.00 0.00 O ATOM 114 CG2 THR A 8 8.795 2.818 -11.122 1.00 0.00 C ATOM 0 H THR A 8 8.053 -0.367 -8.772 1.00 0.00 H new ATOM 0 HA THR A 8 10.170 0.494 -10.477 1.00 0.00 H new ATOM 0 HB THR A 8 7.798 2.064 -9.382 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.738 1.273 -11.346 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.920 3.349 -11.497 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.412 3.502 -10.539 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.374 2.434 -11.962 1.00 0.00 H new ATOM 122 N ALA A 9 9.973 1.800 -7.435 1.00 0.00 N ATOM 123 CA ALA A 9 10.696 2.553 -6.385 1.00 0.00 C ATOM 124 C ALA A 9 12.080 1.936 -6.153 1.00 0.00 C ATOM 125 O ALA A 9 13.091 2.633 -6.189 1.00 0.00 O ATOM 126 CB ALA A 9 9.872 2.590 -5.079 1.00 0.00 C ATOM 0 H ALA A 9 9.127 1.341 -7.098 1.00 0.00 H new ATOM 0 HA ALA A 9 10.834 3.582 -6.719 1.00 0.00 H new ATOM 0 HB1 ALA A 9 10.419 3.148 -4.319 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.915 3.076 -5.266 1.00 0.00 H new ATOM 0 HB3 ALA A 9 9.700 1.572 -4.729 1.00 0.00 H new ATOM 132 N LYS A 10 12.091 0.603 -5.985 1.00 0.00 N ATOM 133 CA LYS A 10 13.313 -0.211 -5.785 1.00 0.00 C ATOM 134 C LYS A 10 14.256 -0.092 -6.999 1.00 0.00 C ATOM 135 O LYS A 10 15.477 0.009 -6.837 1.00 0.00 O ATOM 136 CB LYS A 10 12.913 -1.698 -5.487 1.00 0.00 C ATOM 137 CG LYS A 10 14.062 -2.761 -5.452 1.00 0.00 C ATOM 138 CD LYS A 10 14.380 -3.375 -6.844 1.00 0.00 C ATOM 139 CE LYS A 10 15.555 -4.368 -6.815 1.00 0.00 C ATOM 140 NZ LYS A 10 15.230 -5.612 -6.079 1.00 0.00 N ATOM 0 H LYS A 10 11.237 0.046 -5.984 1.00 0.00 H new ATOM 0 HA LYS A 10 13.864 0.167 -4.924 1.00 0.00 H new ATOM 0 HB2 LYS A 10 12.402 -1.723 -4.524 1.00 0.00 H new ATOM 0 HB3 LYS A 10 12.189 -2.009 -6.240 1.00 0.00 H new ATOM 0 HG2 LYS A 10 14.964 -2.297 -5.054 1.00 0.00 H new ATOM 0 HG3 LYS A 10 13.786 -3.561 -4.765 1.00 0.00 H new ATOM 0 HD2 LYS A 10 13.493 -3.883 -7.221 1.00 0.00 H new ATOM 0 HD3 LYS A 10 14.609 -2.572 -7.544 1.00 0.00 H new ATOM 0 HE2 LYS A 10 15.840 -4.618 -7.837 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.418 -3.891 -6.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 16.054 -6.247 -6.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.984 -5.379 -5.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.424 -6.085 -6.535 1.00 0.00 H new ATOM 154 N LYS A 11 13.665 -0.110 -8.212 1.00 0.00 N ATOM 155 CA LYS A 11 14.406 0.050 -9.483 1.00 0.00 C ATOM 156 C LYS A 11 15.066 1.439 -9.523 1.00 0.00 C ATOM 157 O LYS A 11 16.205 1.573 -9.961 1.00 0.00 O ATOM 158 CB LYS A 11 13.458 -0.154 -10.705 1.00 0.00 C ATOM 159 CG LYS A 11 14.072 0.177 -12.095 1.00 0.00 C ATOM 160 CD LYS A 11 15.355 -0.629 -12.425 1.00 0.00 C ATOM 161 CE LYS A 11 16.019 -0.169 -13.736 1.00 0.00 C ATOM 162 NZ LYS A 11 17.310 -0.864 -13.981 1.00 0.00 N ATOM 0 H LYS A 11 12.661 -0.236 -8.339 1.00 0.00 H new ATOM 0 HA LYS A 11 15.184 -0.711 -9.540 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.124 -1.191 -10.713 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.572 0.465 -10.562 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.326 -0.016 -12.866 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.304 1.241 -12.135 1.00 0.00 H new ATOM 0 HD2 LYS A 11 16.066 -0.526 -11.605 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.106 -1.688 -12.499 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.343 -0.356 -14.570 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.188 0.907 -13.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 18.038 -0.166 -14.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 17.601 -1.370 -13.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 17.196 -1.543 -14.760 1.00 0.00 H new ATOM 176 N GLY A 12 14.337 2.458 -9.033 1.00 0.00 N ATOM 177 CA GLY A 12 14.864 3.820 -8.934 1.00 0.00 C ATOM 178 C GLY A 12 16.023 3.928 -7.946 1.00 0.00 C ATOM 179 O GLY A 12 17.021 4.595 -8.212 1.00 0.00 O ATOM 0 H GLY A 12 13.378 2.357 -8.700 1.00 0.00 H new ATOM 0 HA2 GLY A 12 15.198 4.149 -9.918 1.00 0.00 H new ATOM 0 HA3 GLY A 12 14.065 4.494 -8.626 1.00 0.00 H new ATOM 183 N LEU A 13 15.873 3.253 -6.805 1.00 0.00 N ATOM 184 CA LEU A 13 16.877 3.230 -5.726 1.00 0.00 C ATOM 185 C LEU A 13 18.154 2.491 -6.182 1.00 0.00 C ATOM 186 O LEU A 13 19.261 2.812 -5.750 1.00 0.00 O ATOM 187 CB LEU A 13 16.242 2.582 -4.456 1.00 0.00 C ATOM 188 CG LEU A 13 15.041 3.380 -3.834 1.00 0.00 C ATOM 189 CD1 LEU A 13 14.185 2.498 -2.895 1.00 0.00 C ATOM 190 CD2 LEU A 13 15.530 4.655 -3.110 1.00 0.00 C ATOM 0 H LEU A 13 15.043 2.698 -6.596 1.00 0.00 H new ATOM 0 HA LEU A 13 17.179 4.248 -5.479 1.00 0.00 H new ATOM 0 HB2 LEU A 13 15.899 1.579 -4.711 1.00 0.00 H new ATOM 0 HB3 LEU A 13 17.017 2.471 -3.697 1.00 0.00 H new ATOM 0 HG LEU A 13 14.400 3.688 -4.660 1.00 0.00 H new ATOM 0 HD11 LEU A 13 13.366 3.090 -2.487 1.00 0.00 H new ATOM 0 HD12 LEU A 13 13.780 1.656 -3.456 1.00 0.00 H new ATOM 0 HD13 LEU A 13 14.805 2.126 -2.080 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.675 5.185 -2.690 1.00 0.00 H new ATOM 0 HD22 LEU A 13 16.215 4.378 -2.308 1.00 0.00 H new ATOM 0 HD23 LEU A 13 16.045 5.302 -3.820 1.00 0.00 H new ATOM 202 N LEU A 14 17.970 1.478 -7.046 1.00 0.00 N ATOM 203 CA LEU A 14 19.075 0.692 -7.634 1.00 0.00 C ATOM 204 C LEU A 14 19.728 1.422 -8.833 1.00 0.00 C ATOM 205 O LEU A 14 20.915 1.265 -9.082 1.00 0.00 O ATOM 206 CB LEU A 14 18.566 -0.738 -8.007 1.00 0.00 C ATOM 207 CG LEU A 14 19.630 -1.893 -7.933 1.00 0.00 C ATOM 208 CD1 LEU A 14 18.966 -3.264 -7.674 1.00 0.00 C ATOM 209 CD2 LEU A 14 20.522 -1.965 -9.194 1.00 0.00 C ATOM 0 H LEU A 14 17.047 1.178 -7.359 1.00 0.00 H new ATOM 0 HA LEU A 14 19.864 0.585 -6.889 1.00 0.00 H new ATOM 0 HB2 LEU A 14 17.738 -0.991 -7.344 1.00 0.00 H new ATOM 0 HB3 LEU A 14 18.165 -0.706 -9.020 1.00 0.00 H new ATOM 0 HG LEU A 14 20.274 -1.651 -7.088 1.00 0.00 H new ATOM 0 HD11 LEU A 14 19.733 -4.037 -7.629 1.00 0.00 H new ATOM 0 HD12 LEU A 14 18.426 -3.234 -6.728 1.00 0.00 H new ATOM 0 HD13 LEU A 14 18.270 -3.490 -8.482 1.00 0.00 H new ATOM 0 HD21 LEU A 14 21.238 -2.780 -9.087 1.00 0.00 H new ATOM 0 HD22 LEU A 14 19.899 -2.141 -10.071 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.059 -1.024 -9.314 1.00 0.00 H new ATOM 221 N GLU A 15 18.941 2.206 -9.578 1.00 0.00 N ATOM 222 CA GLU A 15 19.428 2.886 -10.804 1.00 0.00 C ATOM 223 C GLU A 15 20.121 4.212 -10.448 1.00 0.00 C ATOM 224 O GLU A 15 21.305 4.416 -10.739 1.00 0.00 O ATOM 225 CB GLU A 15 18.258 3.139 -11.794 1.00 0.00 C ATOM 226 CG GLU A 15 18.689 3.597 -13.206 1.00 0.00 C ATOM 227 CD GLU A 15 19.442 2.503 -13.996 1.00 0.00 C ATOM 228 OE1 GLU A 15 18.776 1.638 -14.608 1.00 0.00 O ATOM 229 OE2 GLU A 15 20.695 2.483 -13.987 1.00 0.00 O ATOM 0 H GLU A 15 17.962 2.391 -9.361 1.00 0.00 H new ATOM 0 HA GLU A 15 20.154 2.233 -11.288 1.00 0.00 H new ATOM 0 HB2 GLU A 15 17.675 2.223 -11.887 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.598 3.895 -11.368 1.00 0.00 H new ATOM 0 HG2 GLU A 15 17.806 3.900 -13.768 1.00 0.00 H new ATOM 0 HG3 GLU A 15 19.327 4.476 -13.117 1.00 0.00 H new ATOM 236 N HIS A 16 19.345 5.105 -9.815 1.00 0.00 N ATOM 237 CA HIS A 16 19.798 6.446 -9.408 1.00 0.00 C ATOM 238 C HIS A 16 20.584 6.343 -8.090 1.00 0.00 C ATOM 239 O HIS A 16 21.762 6.714 -8.004 1.00 0.00 O ATOM 240 CB HIS A 16 18.582 7.401 -9.192 1.00 0.00 C ATOM 241 CG HIS A 16 17.579 7.462 -10.324 1.00 0.00 C ATOM 242 ND1 HIS A 16 17.588 8.445 -11.289 1.00 0.00 N ATOM 243 CD2 HIS A 16 16.506 6.684 -10.606 1.00 0.00 C ATOM 244 CE1 HIS A 16 16.569 8.271 -12.105 1.00 0.00 C ATOM 245 NE2 HIS A 16 15.897 7.209 -11.714 1.00 0.00 N ATOM 0 H HIS A 16 18.374 4.915 -9.568 1.00 0.00 H new ATOM 0 HA HIS A 16 20.431 6.848 -10.199 1.00 0.00 H new ATOM 0 HB2 HIS A 16 18.060 7.093 -8.286 1.00 0.00 H new ATOM 0 HB3 HIS A 16 18.962 8.407 -9.015 1.00 0.00 H new ATOM 0 HD2 HIS A 16 16.189 5.810 -10.057 1.00 0.00 H new ATOM 0 HE1 HIS A 16 16.326 8.895 -12.952 1.00 0.00 H new ATOM 0 HE2 HIS A 16 15.060 6.838 -12.163 1.00 0.00 H new ATOM 254 N GLY A 17 19.895 5.797 -7.078 1.00 0.00 N ATOM 255 CA GLY A 17 20.367 5.785 -5.696 1.00 0.00 C ATOM 256 C GLY A 17 19.245 6.172 -4.745 1.00 0.00 C ATOM 257 O GLY A 17 18.078 6.192 -5.143 1.00 0.00 O ATOM 0 H GLY A 17 18.987 5.349 -7.202 1.00 0.00 H new ATOM 0 HA2 GLY A 17 20.741 4.793 -5.442 1.00 0.00 H new ATOM 0 HA3 GLY A 17 21.201 6.478 -5.585 1.00 0.00 H new ATOM 261 N ARG A 18 19.584 6.533 -3.493 1.00 0.00 N ATOM 262 CA ARG A 18 18.588 6.937 -2.470 1.00 0.00 C ATOM 263 C ARG A 18 18.213 8.450 -2.611 1.00 0.00 C ATOM 264 O ARG A 18 17.765 9.095 -1.650 1.00 0.00 O ATOM 265 CB ARG A 18 19.155 6.614 -1.053 1.00 0.00 C ATOM 266 CG ARG A 18 18.093 6.587 0.072 1.00 0.00 C ATOM 267 CD ARG A 18 18.699 6.397 1.473 1.00 0.00 C ATOM 268 NE ARG A 18 19.573 7.517 1.866 1.00 0.00 N ATOM 269 CZ ARG A 18 20.053 7.725 3.103 1.00 0.00 C ATOM 270 NH1 ARG A 18 19.770 6.887 4.094 1.00 0.00 N ATOM 271 NH2 ARG A 18 20.809 8.777 3.344 1.00 0.00 N ATOM 0 H ARG A 18 20.548 6.555 -3.159 1.00 0.00 H new ATOM 0 HA ARG A 18 17.667 6.373 -2.619 1.00 0.00 H new ATOM 0 HB2 ARG A 18 19.654 5.646 -1.087 1.00 0.00 H new ATOM 0 HB3 ARG A 18 19.914 7.355 -0.801 1.00 0.00 H new ATOM 0 HG2 ARG A 18 17.527 7.518 0.051 1.00 0.00 H new ATOM 0 HG3 ARG A 18 17.386 5.780 -0.124 1.00 0.00 H new ATOM 0 HD2 ARG A 18 17.895 6.294 2.202 1.00 0.00 H new ATOM 0 HD3 ARG A 18 19.270 5.469 1.495 1.00 0.00 H new ATOM 0 HE ARG A 18 19.834 8.186 1.142 1.00 0.00 H new ATOM 0 HH11 ARG A 18 19.181 6.073 3.921 1.00 0.00 H new ATOM 0 HH12 ARG A 18 20.142 7.058 5.028 1.00 0.00 H new ATOM 0 HH21 ARG A 18 21.028 9.431 2.592 1.00 0.00 H new ATOM 0 HH22 ARG A 18 21.175 8.938 4.282 1.00 0.00 H new ATOM 285 N ASN A 19 18.388 8.990 -3.833 1.00 0.00 N ATOM 286 CA ASN A 19 18.105 10.392 -4.175 1.00 0.00 C ATOM 287 C ASN A 19 16.583 10.636 -4.108 1.00 0.00 C ATOM 288 O ASN A 19 15.863 10.328 -5.057 1.00 0.00 O ATOM 289 CB ASN A 19 18.671 10.726 -5.591 1.00 0.00 C ATOM 290 CG ASN A 19 20.187 10.506 -5.740 1.00 0.00 C ATOM 291 OD1 ASN A 19 20.778 9.619 -5.115 1.00 0.00 O ATOM 292 ND2 ASN A 19 20.826 11.311 -6.581 1.00 0.00 N ATOM 0 H ASN A 19 18.738 8.450 -4.624 1.00 0.00 H new ATOM 0 HA ASN A 19 18.595 11.052 -3.459 1.00 0.00 H new ATOM 0 HB2 ASN A 19 18.153 10.113 -6.329 1.00 0.00 H new ATOM 0 HB3 ASN A 19 18.443 11.766 -5.824 1.00 0.00 H new ATOM 0 HD21 ASN A 19 21.830 11.205 -6.724 1.00 0.00 H new ATOM 0 HD22 ASN A 19 20.312 12.035 -7.084 1.00 0.00 H new ATOM 299 N TRP A 20 16.128 11.159 -2.952 1.00 0.00 N ATOM 300 CA TRP A 20 14.700 11.242 -2.564 1.00 0.00 C ATOM 301 C TRP A 20 13.825 11.876 -3.663 1.00 0.00 C ATOM 302 O TRP A 20 12.771 11.350 -4.004 1.00 0.00 O ATOM 303 CB TRP A 20 14.554 12.063 -1.259 1.00 0.00 C ATOM 304 CG TRP A 20 15.517 11.677 -0.159 1.00 0.00 C ATOM 305 CD1 TRP A 20 16.623 12.374 0.250 1.00 0.00 C ATOM 306 CD2 TRP A 20 15.466 10.502 0.648 1.00 0.00 C ATOM 307 NE1 TRP A 20 17.238 11.716 1.277 1.00 0.00 N ATOM 308 CE2 TRP A 20 16.551 10.562 1.538 1.00 0.00 C ATOM 309 CE3 TRP A 20 14.600 9.411 0.713 1.00 0.00 C ATOM 310 CZ2 TRP A 20 16.798 9.573 2.478 1.00 0.00 C ATOM 311 CZ3 TRP A 20 14.846 8.429 1.642 1.00 0.00 C ATOM 312 CH2 TRP A 20 15.936 8.518 2.516 1.00 0.00 C ATOM 0 H TRP A 20 16.754 11.545 -2.245 1.00 0.00 H new ATOM 0 HA TRP A 20 14.352 10.220 -2.411 1.00 0.00 H new ATOM 0 HB2 TRP A 20 14.694 13.118 -1.492 1.00 0.00 H new ATOM 0 HB3 TRP A 20 13.535 11.951 -0.887 1.00 0.00 H new ATOM 0 HD1 TRP A 20 16.960 13.307 -0.177 1.00 0.00 H new ATOM 0 HE1 TRP A 20 18.073 12.033 1.769 1.00 0.00 H new ATOM 0 HE3 TRP A 20 13.753 9.339 0.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 17.639 9.636 3.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 14.188 7.575 1.699 1.00 0.00 H new ATOM 0 HH2 TRP A 20 16.098 7.731 3.238 1.00 0.00 H new ATOM 323 N SER A 21 14.292 13.015 -4.195 1.00 0.00 N ATOM 324 CA SER A 21 13.613 13.752 -5.273 1.00 0.00 C ATOM 325 C SER A 21 13.506 12.911 -6.554 1.00 0.00 C ATOM 326 O SER A 21 12.447 12.853 -7.179 1.00 0.00 O ATOM 327 CB SER A 21 14.366 15.069 -5.553 1.00 0.00 C ATOM 328 OG SER A 21 13.752 15.827 -6.580 1.00 0.00 O ATOM 0 H SER A 21 15.159 13.455 -3.887 1.00 0.00 H new ATOM 0 HA SER A 21 12.598 13.976 -4.946 1.00 0.00 H new ATOM 0 HB2 SER A 21 14.408 15.663 -4.640 1.00 0.00 H new ATOM 0 HB3 SER A 21 15.395 14.845 -5.834 1.00 0.00 H new ATOM 0 HG SER A 21 14.259 16.653 -6.725 1.00 0.00 H new ATOM 334 N ALA A 22 14.611 12.237 -6.918 1.00 0.00 N ATOM 335 CA ALA A 22 14.683 11.426 -8.151 1.00 0.00 C ATOM 336 C ALA A 22 13.699 10.244 -8.106 1.00 0.00 C ATOM 337 O ALA A 22 13.163 9.841 -9.139 1.00 0.00 O ATOM 338 CB ALA A 22 16.116 10.927 -8.384 1.00 0.00 C ATOM 0 H ALA A 22 15.473 12.237 -6.373 1.00 0.00 H new ATOM 0 HA ALA A 22 14.395 12.065 -8.986 1.00 0.00 H new ATOM 0 HB1 ALA A 22 16.150 10.332 -9.296 1.00 0.00 H new ATOM 0 HB2 ALA A 22 16.787 11.780 -8.482 1.00 0.00 H new ATOM 0 HB3 ALA A 22 16.430 10.314 -7.539 1.00 0.00 H new ATOM 344 N ILE A 23 13.471 9.691 -6.901 1.00 0.00 N ATOM 345 CA ILE A 23 12.539 8.559 -6.704 1.00 0.00 C ATOM 346 C ILE A 23 11.086 9.072 -6.609 1.00 0.00 C ATOM 347 O ILE A 23 10.162 8.462 -7.144 1.00 0.00 O ATOM 348 CB ILE A 23 12.893 7.712 -5.422 1.00 0.00 C ATOM 349 CG1 ILE A 23 14.433 7.483 -5.294 1.00 0.00 C ATOM 350 CG2 ILE A 23 12.130 6.358 -5.412 1.00 0.00 C ATOM 351 CD1 ILE A 23 15.103 6.881 -6.513 1.00 0.00 C ATOM 0 H ILE A 23 13.921 10.010 -6.043 1.00 0.00 H new ATOM 0 HA ILE A 23 12.640 7.905 -7.570 1.00 0.00 H new ATOM 0 HB ILE A 23 12.569 8.287 -4.555 1.00 0.00 H new ATOM 0 HG12 ILE A 23 14.908 8.439 -5.074 1.00 0.00 H new ATOM 0 HG13 ILE A 23 14.617 6.831 -4.440 1.00 0.00 H new ATOM 0 HG21 ILE A 23 12.395 5.797 -4.516 1.00 0.00 H new ATOM 0 HG22 ILE A 23 11.056 6.545 -5.418 1.00 0.00 H new ATOM 0 HG23 ILE A 23 12.402 5.780 -6.295 1.00 0.00 H new ATOM 0 HD11 ILE A 23 16.169 6.763 -6.321 1.00 0.00 H new ATOM 0 HD12 ILE A 23 14.663 5.907 -6.726 1.00 0.00 H new ATOM 0 HD13 ILE A 23 14.959 7.539 -7.370 1.00 0.00 H new ATOM 363 N ALA A 24 10.910 10.218 -5.927 1.00 0.00 N ATOM 364 CA ALA A 24 9.588 10.828 -5.661 1.00 0.00 C ATOM 365 C ALA A 24 8.908 11.303 -6.960 1.00 0.00 C ATOM 366 O ALA A 24 7.693 11.164 -7.129 1.00 0.00 O ATOM 367 CB ALA A 24 9.731 11.995 -4.676 1.00 0.00 C ATOM 0 H ALA A 24 11.687 10.754 -5.540 1.00 0.00 H new ATOM 0 HA ALA A 24 8.952 10.062 -5.217 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.752 12.435 -4.489 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.150 11.630 -3.738 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.393 12.750 -5.100 1.00 0.00 H new ATOM 373 N ARG A 25 9.724 11.864 -7.864 1.00 0.00 N ATOM 374 CA ARG A 25 9.274 12.361 -9.181 1.00 0.00 C ATOM 375 C ARG A 25 9.148 11.202 -10.194 1.00 0.00 C ATOM 376 O ARG A 25 8.412 11.315 -11.179 1.00 0.00 O ATOM 377 CB ARG A 25 10.235 13.474 -9.693 1.00 0.00 C ATOM 378 CG ARG A 25 10.337 14.682 -8.724 1.00 0.00 C ATOM 379 CD ARG A 25 11.312 15.779 -9.201 1.00 0.00 C ATOM 380 NE ARG A 25 11.475 16.848 -8.191 1.00 0.00 N ATOM 381 CZ ARG A 25 10.627 17.866 -7.979 1.00 0.00 C ATOM 382 NH1 ARG A 25 9.532 18.013 -8.720 1.00 0.00 N ATOM 383 NH2 ARG A 25 10.883 18.739 -7.019 1.00 0.00 N ATOM 0 H ARG A 25 10.724 11.989 -7.704 1.00 0.00 H new ATOM 0 HA ARG A 25 8.282 12.800 -9.071 1.00 0.00 H new ATOM 0 HB2 ARG A 25 11.228 13.049 -9.840 1.00 0.00 H new ATOM 0 HB3 ARG A 25 9.890 13.824 -10.666 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.347 15.119 -8.597 1.00 0.00 H new ATOM 0 HG3 ARG A 25 10.656 14.325 -7.745 1.00 0.00 H new ATOM 0 HD2 ARG A 25 12.283 15.333 -9.418 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.945 16.212 -10.132 1.00 0.00 H new ATOM 0 HE ARG A 25 12.307 16.807 -7.603 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.326 17.346 -9.463 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.898 18.793 -8.545 1.00 0.00 H new ATOM 0 HH21 ARG A 25 11.720 18.636 -6.446 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.243 19.516 -6.852 1.00 0.00 H new ATOM 397 N MET A 26 9.882 10.100 -9.944 1.00 0.00 N ATOM 398 CA MET A 26 9.825 8.886 -10.789 1.00 0.00 C ATOM 399 C MET A 26 8.493 8.136 -10.576 1.00 0.00 C ATOM 400 O MET A 26 7.712 7.971 -11.517 1.00 0.00 O ATOM 401 CB MET A 26 11.033 7.960 -10.464 1.00 0.00 C ATOM 402 CG MET A 26 11.118 6.645 -11.255 1.00 0.00 C ATOM 403 SD MET A 26 12.610 5.705 -10.836 1.00 0.00 S ATOM 404 CE MET A 26 12.393 4.195 -11.781 1.00 0.00 C ATOM 0 H MET A 26 10.527 10.024 -9.158 1.00 0.00 H new ATOM 0 HA MET A 26 9.880 9.184 -11.836 1.00 0.00 H new ATOM 0 HB2 MET A 26 11.951 8.522 -10.636 1.00 0.00 H new ATOM 0 HB3 MET A 26 11.002 7.718 -9.402 1.00 0.00 H new ATOM 0 HG2 MET A 26 10.236 6.039 -11.049 1.00 0.00 H new ATOM 0 HG3 MET A 26 11.113 6.862 -12.323 1.00 0.00 H new ATOM 0 HE1 MET A 26 12.922 3.379 -11.289 1.00 0.00 H new ATOM 0 HE2 MET A 26 11.332 3.954 -11.844 1.00 0.00 H new ATOM 0 HE3 MET A 26 12.794 4.333 -12.785 1.00 0.00 H new ATOM 414 N VAL A 27 8.229 7.706 -9.324 1.00 0.00 N ATOM 415 CA VAL A 27 7.049 6.875 -8.996 1.00 0.00 C ATOM 416 C VAL A 27 5.796 7.738 -8.729 1.00 0.00 C ATOM 417 O VAL A 27 4.721 7.481 -9.288 1.00 0.00 O ATOM 418 CB VAL A 27 7.334 5.873 -7.795 1.00 0.00 C ATOM 419 CG1 VAL A 27 8.541 4.972 -8.123 1.00 0.00 C ATOM 420 CG2 VAL A 27 7.562 6.580 -6.431 1.00 0.00 C ATOM 0 H VAL A 27 8.819 7.921 -8.520 1.00 0.00 H new ATOM 0 HA VAL A 27 6.843 6.265 -9.876 1.00 0.00 H new ATOM 0 HB VAL A 27 6.432 5.271 -7.687 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.724 4.292 -7.291 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.331 4.396 -9.024 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.423 5.591 -8.286 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.750 5.832 -5.661 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.420 7.248 -6.506 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.676 7.157 -6.168 1.00 0.00 H new ATOM 430 N GLY A 28 5.950 8.767 -7.879 1.00 0.00 N ATOM 431 CA GLY A 28 4.837 9.632 -7.474 1.00 0.00 C ATOM 432 C GLY A 28 4.532 10.747 -8.468 1.00 0.00 C ATOM 433 O GLY A 28 3.378 11.180 -8.570 1.00 0.00 O ATOM 0 H GLY A 28 6.844 9.019 -7.458 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.944 9.021 -7.342 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.067 10.075 -6.505 1.00 0.00 H new ATOM 437 N SER A 29 5.593 11.207 -9.185 1.00 0.00 N ATOM 438 CA SER A 29 5.566 12.423 -10.034 1.00 0.00 C ATOM 439 C SER A 29 5.263 13.664 -9.158 1.00 0.00 C ATOM 440 O SER A 29 4.660 14.646 -9.605 1.00 0.00 O ATOM 441 CB SER A 29 4.571 12.262 -11.229 1.00 0.00 C ATOM 442 OG SER A 29 4.618 13.378 -12.115 1.00 0.00 O ATOM 0 H SER A 29 6.498 10.737 -9.188 1.00 0.00 H new ATOM 0 HA SER A 29 6.548 12.570 -10.485 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.809 11.352 -11.779 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.558 12.146 -10.844 1.00 0.00 H new ATOM 0 HG SER A 29 4.632 14.208 -11.595 1.00 0.00 H new ATOM 448 N LYS A 30 5.739 13.613 -7.892 1.00 0.00 N ATOM 449 CA LYS A 30 5.353 14.568 -6.837 1.00 0.00 C ATOM 450 C LYS A 30 6.601 15.046 -6.040 1.00 0.00 C ATOM 451 O LYS A 30 7.729 14.667 -6.364 1.00 0.00 O ATOM 452 CB LYS A 30 4.282 13.875 -5.920 1.00 0.00 C ATOM 453 CG LYS A 30 3.428 14.786 -4.976 1.00 0.00 C ATOM 454 CD LYS A 30 2.512 15.817 -5.720 1.00 0.00 C ATOM 455 CE LYS A 30 3.203 17.157 -6.062 1.00 0.00 C ATOM 456 NZ LYS A 30 2.326 18.066 -6.835 1.00 0.00 N ATOM 0 H LYS A 30 6.403 12.905 -7.577 1.00 0.00 H new ATOM 0 HA LYS A 30 4.914 15.465 -7.274 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.596 13.324 -6.564 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.797 13.141 -5.301 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.803 14.151 -4.348 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.100 15.330 -4.312 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.150 15.363 -6.643 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.638 16.021 -5.101 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.509 17.650 -5.139 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.110 16.959 -6.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.835 18.950 -7.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.054 17.609 -7.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.472 18.279 -6.281 1.00 0.00 H new ATOM 470 N THR A 31 6.356 15.900 -5.018 1.00 0.00 N ATOM 471 CA THR A 31 7.369 16.509 -4.124 1.00 0.00 C ATOM 472 C THR A 31 8.395 15.483 -3.563 1.00 0.00 C ATOM 473 O THR A 31 8.051 14.324 -3.337 1.00 0.00 O ATOM 474 CB THR A 31 6.619 17.199 -2.932 1.00 0.00 C ATOM 475 OG1 THR A 31 5.573 18.033 -3.444 1.00 0.00 O ATOM 476 CG2 THR A 31 7.537 18.041 -2.031 1.00 0.00 C ATOM 0 H THR A 31 5.408 16.195 -4.784 1.00 0.00 H new ATOM 0 HA THR A 31 7.941 17.226 -4.713 1.00 0.00 H new ATOM 0 HB THR A 31 6.217 16.396 -2.314 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.103 18.463 -2.699 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.949 18.488 -1.229 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.311 17.404 -1.603 1.00 0.00 H new ATOM 0 HG23 THR A 31 8.003 18.830 -2.622 1.00 0.00 H new ATOM 484 N VAL A 32 9.639 15.961 -3.324 1.00 0.00 N ATOM 485 CA VAL A 32 10.766 15.167 -2.749 1.00 0.00 C ATOM 486 C VAL A 32 10.372 14.418 -1.440 1.00 0.00 C ATOM 487 O VAL A 32 10.865 13.308 -1.161 1.00 0.00 O ATOM 488 CB VAL A 32 12.000 16.121 -2.489 1.00 0.00 C ATOM 489 CG1 VAL A 32 11.616 17.314 -1.574 1.00 0.00 C ATOM 490 CG2 VAL A 32 13.221 15.369 -1.913 1.00 0.00 C ATOM 0 H VAL A 32 9.899 16.926 -3.527 1.00 0.00 H new ATOM 0 HA VAL A 32 11.032 14.399 -3.476 1.00 0.00 H new ATOM 0 HB VAL A 32 12.290 16.513 -3.464 1.00 0.00 H new ATOM 0 HG11 VAL A 32 12.489 17.948 -1.417 1.00 0.00 H new ATOM 0 HG12 VAL A 32 10.825 17.896 -2.047 1.00 0.00 H new ATOM 0 HG13 VAL A 32 11.264 16.937 -0.614 1.00 0.00 H new ATOM 0 HG21 VAL A 32 14.039 16.072 -1.754 1.00 0.00 H new ATOM 0 HG22 VAL A 32 12.949 14.907 -0.964 1.00 0.00 H new ATOM 0 HG23 VAL A 32 13.537 14.597 -2.615 1.00 0.00 H new ATOM 500 N SER A 33 9.444 15.039 -0.693 1.00 0.00 N ATOM 501 CA SER A 33 8.914 14.540 0.584 1.00 0.00 C ATOM 502 C SER A 33 8.287 13.132 0.455 1.00 0.00 C ATOM 503 O SER A 33 8.376 12.335 1.382 1.00 0.00 O ATOM 504 CB SER A 33 7.859 15.542 1.100 1.00 0.00 C ATOM 505 OG SER A 33 8.397 16.852 1.178 1.00 0.00 O ATOM 0 H SER A 33 9.030 15.929 -0.971 1.00 0.00 H new ATOM 0 HA SER A 33 9.742 14.451 1.287 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.994 15.539 0.436 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.507 15.231 2.083 1.00 0.00 H new ATOM 0 HG SER A 33 7.710 17.469 1.506 1.00 0.00 H new ATOM 511 N GLN A 34 7.690 12.851 -0.719 1.00 0.00 N ATOM 512 CA GLN A 34 6.918 11.612 -0.988 1.00 0.00 C ATOM 513 C GLN A 34 7.769 10.343 -0.738 1.00 0.00 C ATOM 514 O GLN A 34 7.389 9.485 0.070 1.00 0.00 O ATOM 515 CB GLN A 34 6.371 11.687 -2.458 1.00 0.00 C ATOM 516 CG GLN A 34 5.453 10.536 -2.954 1.00 0.00 C ATOM 517 CD GLN A 34 6.209 9.295 -3.426 1.00 0.00 C ATOM 518 OE1 GLN A 34 6.662 9.314 -4.669 1.00 0.00 O flip ATOM 519 NE2 GLN A 34 6.435 8.357 -2.671 1.00 0.00 N flip ATOM 0 H GLN A 34 7.728 13.482 -1.520 1.00 0.00 H new ATOM 0 HA GLN A 34 6.078 11.539 -0.297 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.820 12.622 -2.562 1.00 0.00 H new ATOM 0 HB3 GLN A 34 7.227 11.745 -3.130 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.777 10.252 -2.148 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.835 10.905 -3.773 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.072 8.371 -1.718 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.986 7.562 -2.996 1.00 0.00 H new ATOM 528 N CYS A 35 8.940 10.254 -1.404 1.00 0.00 N ATOM 529 CA CYS A 35 9.838 9.076 -1.291 1.00 0.00 C ATOM 530 C CYS A 35 10.501 9.015 0.090 1.00 0.00 C ATOM 531 O CYS A 35 10.817 7.931 0.598 1.00 0.00 O ATOM 532 CB CYS A 35 10.929 9.099 -2.377 1.00 0.00 C ATOM 533 SG CYS A 35 12.172 7.797 -2.192 1.00 0.00 S ATOM 0 H CYS A 35 9.289 10.982 -2.027 1.00 0.00 H new ATOM 0 HA CYS A 35 9.219 8.190 -1.429 1.00 0.00 H new ATOM 0 HB2 CYS A 35 10.457 9.002 -3.355 1.00 0.00 H new ATOM 0 HB3 CYS A 35 11.427 10.069 -2.358 1.00 0.00 H new ATOM 0 HG CYS A 35 12.044 7.237 -1.026 1.00 0.00 H new ATOM 539 N LYS A 36 10.699 10.193 0.690 1.00 0.00 N ATOM 540 CA LYS A 36 11.338 10.312 2.002 1.00 0.00 C ATOM 541 C LYS A 36 10.392 9.811 3.113 1.00 0.00 C ATOM 542 O LYS A 36 10.845 9.227 4.086 1.00 0.00 O ATOM 543 CB LYS A 36 11.771 11.776 2.253 1.00 0.00 C ATOM 544 CG LYS A 36 12.630 11.976 3.524 1.00 0.00 C ATOM 545 CD LYS A 36 12.924 13.466 3.822 1.00 0.00 C ATOM 546 CE LYS A 36 11.641 14.283 4.058 1.00 0.00 C ATOM 547 NZ LYS A 36 11.938 15.676 4.467 1.00 0.00 N ATOM 0 H LYS A 36 10.422 11.086 0.282 1.00 0.00 H new ATOM 0 HA LYS A 36 12.230 9.686 2.018 1.00 0.00 H new ATOM 0 HB2 LYS A 36 12.334 12.130 1.389 1.00 0.00 H new ATOM 0 HB3 LYS A 36 10.879 12.398 2.329 1.00 0.00 H new ATOM 0 HG2 LYS A 36 12.116 11.534 4.378 1.00 0.00 H new ATOM 0 HG3 LYS A 36 13.572 11.441 3.408 1.00 0.00 H new ATOM 0 HD2 LYS A 36 13.564 13.538 4.701 1.00 0.00 H new ATOM 0 HD3 LYS A 36 13.478 13.898 2.988 1.00 0.00 H new ATOM 0 HE2 LYS A 36 11.044 14.292 3.146 1.00 0.00 H new ATOM 0 HE3 LYS A 36 11.040 13.799 4.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.047 16.192 4.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 12.486 15.669 5.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 12.490 16.146 3.722 1.00 0.00 H new ATOM 561 N ASN A 37 9.073 10.018 2.940 1.00 0.00 N ATOM 562 CA ASN A 37 8.047 9.567 3.915 1.00 0.00 C ATOM 563 C ASN A 37 7.775 8.059 3.775 1.00 0.00 C ATOM 564 O ASN A 37 7.283 7.417 4.716 1.00 0.00 O ATOM 565 CB ASN A 37 6.735 10.382 3.756 1.00 0.00 C ATOM 566 CG ASN A 37 6.884 11.880 4.074 1.00 0.00 C ATOM 567 OD1 ASN A 37 7.762 12.238 5.008 1.00 0.00 O flip ATOM 568 ND2 ASN A 37 6.191 12.718 3.501 1.00 0.00 N flip ATOM 0 H ASN A 37 8.685 10.499 2.128 1.00 0.00 H new ATOM 0 HA ASN A 37 8.437 9.746 4.917 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.374 10.273 2.733 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.974 9.957 4.410 1.00 0.00 H new ATOM 0 HD21 ASN A 37 5.523 12.426 2.788 1.00 0.00 H new ATOM 0 HD22 ASN A 37 6.284 13.706 3.739 1.00 0.00 H new ATOM 575 N PHE A 38 8.099 7.507 2.588 1.00 0.00 N ATOM 576 CA PHE A 38 8.102 6.046 2.351 1.00 0.00 C ATOM 577 C PHE A 38 9.188 5.365 3.210 1.00 0.00 C ATOM 578 O PHE A 38 9.017 4.234 3.635 1.00 0.00 O ATOM 579 CB PHE A 38 8.347 5.734 0.843 1.00 0.00 C ATOM 580 CG PHE A 38 8.495 4.237 0.508 1.00 0.00 C ATOM 581 CD1 PHE A 38 7.465 3.334 0.775 1.00 0.00 C ATOM 582 CD2 PHE A 38 9.680 3.732 -0.049 1.00 0.00 C ATOM 583 CE1 PHE A 38 7.608 1.986 0.491 1.00 0.00 C ATOM 584 CE2 PHE A 38 9.815 2.382 -0.335 1.00 0.00 C ATOM 585 CZ PHE A 38 8.782 1.512 -0.058 1.00 0.00 C ATOM 0 H PHE A 38 8.365 8.056 1.770 1.00 0.00 H new ATOM 0 HA PHE A 38 7.126 5.653 2.635 1.00 0.00 H new ATOM 0 HB2 PHE A 38 7.519 6.141 0.263 1.00 0.00 H new ATOM 0 HB3 PHE A 38 9.249 6.255 0.521 1.00 0.00 H new ATOM 0 HD1 PHE A 38 6.543 3.691 1.209 1.00 0.00 H new ATOM 0 HD2 PHE A 38 10.499 4.405 -0.258 1.00 0.00 H new ATOM 0 HE1 PHE A 38 6.798 1.303 0.700 1.00 0.00 H new ATOM 0 HE2 PHE A 38 10.729 2.012 -0.775 1.00 0.00 H new ATOM 0 HZ PHE A 38 8.892 0.459 -0.271 1.00 0.00 H new ATOM 595 N TYR A 39 10.280 6.099 3.470 1.00 0.00 N ATOM 596 CA TYR A 39 11.498 5.559 4.112 1.00 0.00 C ATOM 597 C TYR A 39 11.243 5.063 5.553 1.00 0.00 C ATOM 598 O TYR A 39 11.937 4.168 6.050 1.00 0.00 O ATOM 599 CB TYR A 39 12.593 6.650 4.112 1.00 0.00 C ATOM 600 CG TYR A 39 14.015 6.134 4.338 1.00 0.00 C ATOM 601 CD1 TYR A 39 14.583 5.242 3.433 1.00 0.00 C ATOM 602 CD2 TYR A 39 14.804 6.571 5.409 1.00 0.00 C ATOM 603 CE1 TYR A 39 15.879 4.801 3.588 1.00 0.00 C ATOM 604 CE2 TYR A 39 16.104 6.121 5.570 1.00 0.00 C ATOM 605 CZ TYR A 39 16.637 5.241 4.652 1.00 0.00 C ATOM 606 OH TYR A 39 17.944 4.812 4.784 1.00 0.00 O ATOM 0 H TYR A 39 10.348 7.091 3.241 1.00 0.00 H new ATOM 0 HA TYR A 39 11.822 4.692 3.536 1.00 0.00 H new ATOM 0 HB2 TYR A 39 12.560 7.177 3.158 1.00 0.00 H new ATOM 0 HB3 TYR A 39 12.359 7.379 4.888 1.00 0.00 H new ATOM 0 HD1 TYR A 39 13.998 4.890 2.596 1.00 0.00 H new ATOM 0 HD2 TYR A 39 14.392 7.271 6.121 1.00 0.00 H new ATOM 0 HE1 TYR A 39 16.302 4.109 2.875 1.00 0.00 H new ATOM 0 HE2 TYR A 39 16.696 6.457 6.409 1.00 0.00 H new ATOM 0 HH TYR A 39 18.341 5.214 5.585 1.00 0.00 H new ATOM 616 N PHE A 40 10.258 5.679 6.216 1.00 0.00 N ATOM 617 CA PHE A 40 9.895 5.371 7.613 1.00 0.00 C ATOM 618 C PHE A 40 8.919 4.172 7.668 1.00 0.00 C ATOM 619 O PHE A 40 8.831 3.475 8.682 1.00 0.00 O ATOM 620 CB PHE A 40 9.274 6.622 8.281 1.00 0.00 C ATOM 621 CG PHE A 40 10.157 7.877 8.230 1.00 0.00 C ATOM 622 CD1 PHE A 40 10.179 8.692 7.098 1.00 0.00 C ATOM 623 CD2 PHE A 40 10.958 8.246 9.312 1.00 0.00 C ATOM 624 CE1 PHE A 40 10.973 9.828 7.051 1.00 0.00 C ATOM 625 CE2 PHE A 40 11.749 9.383 9.261 1.00 0.00 C ATOM 626 CZ PHE A 40 11.753 10.173 8.132 1.00 0.00 C ATOM 0 H PHE A 40 9.683 6.411 5.799 1.00 0.00 H new ATOM 0 HA PHE A 40 10.795 5.094 8.162 1.00 0.00 H new ATOM 0 HB2 PHE A 40 8.323 6.843 7.796 1.00 0.00 H new ATOM 0 HB3 PHE A 40 9.054 6.390 9.323 1.00 0.00 H new ATOM 0 HD1 PHE A 40 9.568 8.434 6.245 1.00 0.00 H new ATOM 0 HD2 PHE A 40 10.961 7.636 10.203 1.00 0.00 H new ATOM 0 HE1 PHE A 40 10.980 10.444 6.164 1.00 0.00 H new ATOM 0 HE2 PHE A 40 12.364 9.650 10.108 1.00 0.00 H new ATOM 0 HZ PHE A 40 12.367 11.061 8.095 1.00 0.00 H new ATOM 770 N LEU A 48 16.603 -1.472 2.190 1.00 0.00 N ATOM 771 CA LEU A 48 17.115 -0.371 1.364 1.00 0.00 C ATOM 772 C LEU A 48 18.650 -0.479 1.288 1.00 0.00 C ATOM 773 O LEU A 48 19.256 -0.202 0.249 1.00 0.00 O ATOM 774 CB LEU A 48 16.643 0.987 1.982 1.00 0.00 C ATOM 775 CG LEU A 48 16.951 2.308 1.191 1.00 0.00 C ATOM 776 CD1 LEU A 48 18.397 2.812 1.389 1.00 0.00 C ATOM 777 CD2 LEU A 48 16.612 2.154 -0.298 1.00 0.00 C ATOM 0 HA LEU A 48 16.727 -0.425 0.347 1.00 0.00 H new ATOM 0 HB2 LEU A 48 15.564 0.930 2.128 1.00 0.00 H new ATOM 0 HB3 LEU A 48 17.094 1.078 2.970 1.00 0.00 H new ATOM 0 HG LEU A 48 16.303 3.076 1.613 1.00 0.00 H new ATOM 0 HD11 LEU A 48 18.545 3.727 0.816 1.00 0.00 H new ATOM 0 HD12 LEU A 48 18.571 3.013 2.446 1.00 0.00 H new ATOM 0 HD13 LEU A 48 19.098 2.051 1.045 1.00 0.00 H new ATOM 0 HD21 LEU A 48 16.836 3.084 -0.820 1.00 0.00 H new ATOM 0 HD22 LEU A 48 17.207 1.346 -0.725 1.00 0.00 H new ATOM 0 HD23 LEU A 48 15.553 1.922 -0.408 1.00 0.00 H new ATOM 789 N ASP A 49 19.239 -0.918 2.415 1.00 0.00 N ATOM 790 CA ASP A 49 20.689 -1.134 2.566 1.00 0.00 C ATOM 791 C ASP A 49 21.218 -2.168 1.544 1.00 0.00 C ATOM 792 O ASP A 49 22.338 -2.044 1.069 1.00 0.00 O ATOM 793 CB ASP A 49 21.012 -1.577 4.019 1.00 0.00 C ATOM 794 CG ASP A 49 20.298 -2.882 4.435 1.00 0.00 C ATOM 795 OD1 ASP A 49 19.116 -2.823 4.842 1.00 0.00 O ATOM 796 OD2 ASP A 49 20.901 -3.970 4.321 1.00 0.00 O ATOM 0 H ASP A 49 18.712 -1.136 3.260 1.00 0.00 H new ATOM 0 HA ASP A 49 21.196 -0.191 2.364 1.00 0.00 H new ATOM 0 HB2 ASP A 49 22.089 -1.713 4.119 1.00 0.00 H new ATOM 0 HB3 ASP A 49 20.726 -0.780 4.706 1.00 0.00 H new ATOM 801 N GLU A 50 20.378 -3.168 1.214 1.00 0.00 N ATOM 802 CA GLU A 50 20.686 -4.187 0.183 1.00 0.00 C ATOM 803 C GLU A 50 20.810 -3.516 -1.197 1.00 0.00 C ATOM 804 O GLU A 50 21.838 -3.619 -1.862 1.00 0.00 O ATOM 805 CB GLU A 50 19.554 -5.247 0.157 1.00 0.00 C ATOM 806 CG GLU A 50 19.737 -6.423 -0.827 1.00 0.00 C ATOM 807 CD GLU A 50 20.822 -7.425 -0.402 1.00 0.00 C ATOM 808 OE1 GLU A 50 20.673 -8.046 0.677 1.00 0.00 O ATOM 809 OE2 GLU A 50 21.805 -7.625 -1.143 1.00 0.00 O ATOM 0 H GLU A 50 19.466 -3.295 1.653 1.00 0.00 H new ATOM 0 HA GLU A 50 21.632 -4.673 0.423 1.00 0.00 H new ATOM 0 HB2 GLU A 50 19.446 -5.656 1.162 1.00 0.00 H new ATOM 0 HB3 GLU A 50 18.619 -4.742 -0.084 1.00 0.00 H new ATOM 0 HG2 GLU A 50 18.788 -6.950 -0.929 1.00 0.00 H new ATOM 0 HG3 GLU A 50 19.988 -6.026 -1.811 1.00 0.00 H new ATOM 816 N ILE A 51 19.756 -2.764 -1.552 1.00 0.00 N ATOM 817 CA ILE A 51 19.596 -2.127 -2.879 1.00 0.00 C ATOM 818 C ILE A 51 20.775 -1.176 -3.194 1.00 0.00 C ATOM 819 O ILE A 51 21.399 -1.248 -4.263 1.00 0.00 O ATOM 820 CB ILE A 51 18.253 -1.302 -2.919 1.00 0.00 C ATOM 821 CG1 ILE A 51 17.023 -2.172 -2.509 1.00 0.00 C ATOM 822 CG2 ILE A 51 18.022 -0.656 -4.302 1.00 0.00 C ATOM 823 CD1 ILE A 51 15.729 -1.382 -2.344 1.00 0.00 C ATOM 0 H ILE A 51 18.978 -2.576 -0.920 1.00 0.00 H new ATOM 0 HA ILE A 51 19.575 -2.920 -3.627 1.00 0.00 H new ATOM 0 HB ILE A 51 18.356 -0.503 -2.185 1.00 0.00 H new ATOM 0 HG12 ILE A 51 16.871 -2.945 -3.262 1.00 0.00 H new ATOM 0 HG13 ILE A 51 17.248 -2.681 -1.572 1.00 0.00 H new ATOM 0 HG21 ILE A 51 17.087 -0.096 -4.290 1.00 0.00 H new ATOM 0 HG22 ILE A 51 18.847 0.019 -4.530 1.00 0.00 H new ATOM 0 HG23 ILE A 51 17.969 -1.435 -5.063 1.00 0.00 H new ATOM 0 HD11 ILE A 51 14.923 -2.059 -2.059 1.00 0.00 H new ATOM 0 HD12 ILE A 51 15.860 -0.627 -1.569 1.00 0.00 H new ATOM 0 HD13 ILE A 51 15.477 -0.895 -3.286 1.00 0.00 H new ATOM 835 N LEU A 52 21.068 -0.310 -2.220 1.00 0.00 N ATOM 836 CA LEU A 52 22.066 0.762 -2.354 1.00 0.00 C ATOM 837 C LEU A 52 23.501 0.212 -2.313 1.00 0.00 C ATOM 838 O LEU A 52 24.331 0.642 -3.110 1.00 0.00 O ATOM 839 CB LEU A 52 21.826 1.865 -1.260 1.00 0.00 C ATOM 840 CG LEU A 52 20.994 3.109 -1.709 1.00 0.00 C ATOM 841 CD1 LEU A 52 21.790 3.963 -2.711 1.00 0.00 C ATOM 842 CD2 LEU A 52 19.626 2.700 -2.290 1.00 0.00 C ATOM 0 H LEU A 52 20.616 -0.331 -1.306 1.00 0.00 H new ATOM 0 HA LEU A 52 21.943 1.225 -3.333 1.00 0.00 H new ATOM 0 HB2 LEU A 52 21.321 1.403 -0.412 1.00 0.00 H new ATOM 0 HB3 LEU A 52 22.796 2.212 -0.904 1.00 0.00 H new ATOM 0 HG LEU A 52 20.800 3.714 -0.824 1.00 0.00 H new ATOM 0 HD11 LEU A 52 21.192 4.824 -3.011 1.00 0.00 H new ATOM 0 HD12 LEU A 52 22.713 4.307 -2.244 1.00 0.00 H new ATOM 0 HD13 LEU A 52 22.030 3.364 -3.590 1.00 0.00 H new ATOM 0 HD21 LEU A 52 19.077 3.592 -2.591 1.00 0.00 H new ATOM 0 HD22 LEU A 52 19.777 2.057 -3.157 1.00 0.00 H new ATOM 0 HD23 LEU A 52 19.056 2.161 -1.533 1.00 0.00 H new ATOM 854 N GLN A 53 23.774 -0.755 -1.407 1.00 0.00 N ATOM 855 CA GLN A 53 25.135 -1.329 -1.229 1.00 0.00 C ATOM 856 C GLN A 53 25.590 -2.058 -2.499 1.00 0.00 C ATOM 857 O GLN A 53 26.730 -1.901 -2.937 1.00 0.00 O ATOM 858 CB GLN A 53 25.184 -2.296 -0.010 1.00 0.00 C ATOM 859 CG GLN A 53 26.563 -2.952 0.267 1.00 0.00 C ATOM 860 CD GLN A 53 27.689 -1.955 0.606 1.00 0.00 C ATOM 861 OE1 GLN A 53 28.929 -2.316 0.288 1.00 0.00 O flip ATOM 862 NE2 GLN A 53 27.449 -0.884 1.168 1.00 0.00 N flip ATOM 0 H GLN A 53 23.072 -1.157 -0.786 1.00 0.00 H new ATOM 0 HA GLN A 53 25.818 -0.501 -1.037 1.00 0.00 H new ATOM 0 HB2 GLN A 53 24.877 -1.747 0.880 1.00 0.00 H new ATOM 0 HB3 GLN A 53 24.450 -3.086 -0.166 1.00 0.00 H new ATOM 0 HG2 GLN A 53 26.457 -3.655 1.093 1.00 0.00 H new ATOM 0 HG3 GLN A 53 26.858 -3.530 -0.608 1.00 0.00 H new ATOM 0 HE21 GLN A 53 26.488 -0.634 1.400 1.00 0.00 H new ATOM 0 HE22 GLN A 53 28.212 -0.248 1.401 1.00 0.00 H new ATOM 871 N GLN A 54 24.666 -2.821 -3.097 1.00 0.00 N ATOM 872 CA GLN A 54 24.951 -3.630 -4.293 1.00 0.00 C ATOM 873 C GLN A 54 25.222 -2.741 -5.515 1.00 0.00 C ATOM 874 O GLN A 54 26.207 -2.953 -6.220 1.00 0.00 O ATOM 875 CB GLN A 54 23.806 -4.634 -4.546 1.00 0.00 C ATOM 876 CG GLN A 54 23.621 -5.654 -3.400 1.00 0.00 C ATOM 877 CD GLN A 54 24.753 -6.684 -3.249 1.00 0.00 C ATOM 878 OE1 GLN A 54 25.899 -6.469 -3.652 1.00 0.00 O ATOM 879 NE2 GLN A 54 24.446 -7.798 -2.602 1.00 0.00 N ATOM 0 H GLN A 54 23.703 -2.896 -2.768 1.00 0.00 H new ATOM 0 HA GLN A 54 25.861 -4.204 -4.116 1.00 0.00 H new ATOM 0 HB2 GLN A 54 22.875 -4.085 -4.687 1.00 0.00 H new ATOM 0 HB3 GLN A 54 24.003 -5.172 -5.473 1.00 0.00 H new ATOM 0 HG2 GLN A 54 23.521 -5.108 -2.462 1.00 0.00 H new ATOM 0 HG3 GLN A 54 22.684 -6.188 -3.559 1.00 0.00 H new ATOM 0 HE21 GLN A 54 23.491 -7.953 -2.278 1.00 0.00 H new ATOM 0 HE22 GLN A 54 25.164 -8.501 -2.427 1.00 0.00 H new ATOM 888 N HIS A 55 24.369 -1.710 -5.726 1.00 0.00 N ATOM 889 CA HIS A 55 24.582 -0.706 -6.800 1.00 0.00 C ATOM 890 C HIS A 55 25.927 0.020 -6.597 1.00 0.00 C ATOM 891 O HIS A 55 26.664 0.245 -7.553 1.00 0.00 O ATOM 892 CB HIS A 55 23.424 0.329 -6.841 1.00 0.00 C ATOM 893 CG HIS A 55 23.625 1.452 -7.842 1.00 0.00 C ATOM 894 ND1 HIS A 55 23.419 2.783 -7.540 1.00 0.00 N ATOM 895 CD2 HIS A 55 23.991 1.426 -9.153 1.00 0.00 C ATOM 896 CE1 HIS A 55 23.645 3.521 -8.612 1.00 0.00 C ATOM 897 NE2 HIS A 55 23.994 2.723 -9.605 1.00 0.00 N ATOM 0 H HIS A 55 23.529 -1.551 -5.169 1.00 0.00 H new ATOM 0 HA HIS A 55 24.601 -1.236 -7.752 1.00 0.00 H new ATOM 0 HB2 HIS A 55 22.496 -0.191 -7.078 1.00 0.00 H new ATOM 0 HB3 HIS A 55 23.303 0.761 -5.848 1.00 0.00 H new ATOM 0 HD2 HIS A 55 24.234 0.547 -9.731 1.00 0.00 H new ATOM 0 HE1 HIS A 55 23.559 4.596 -8.667 1.00 0.00 H new ATOM 0 HE2 HIS A 55 24.227 3.021 -10.552 1.00 0.00 H new ATOM 906 N LYS A 56 26.219 0.337 -5.332 1.00 0.00 N ATOM 907 CA LYS A 56 27.407 1.101 -4.919 1.00 0.00 C ATOM 908 C LYS A 56 28.708 0.388 -5.336 1.00 0.00 C ATOM 909 O LYS A 56 29.528 0.965 -6.056 1.00 0.00 O ATOM 910 CB LYS A 56 27.345 1.329 -3.382 1.00 0.00 C ATOM 911 CG LYS A 56 28.573 1.999 -2.733 1.00 0.00 C ATOM 912 CD LYS A 56 28.336 2.326 -1.237 1.00 0.00 C ATOM 913 CE LYS A 56 29.567 2.939 -0.548 1.00 0.00 C ATOM 914 NZ LYS A 56 30.053 4.175 -1.229 1.00 0.00 N ATOM 0 H LYS A 56 25.626 0.065 -4.548 1.00 0.00 H new ATOM 0 HA LYS A 56 27.410 2.067 -5.424 1.00 0.00 H new ATOM 0 HB2 LYS A 56 26.469 1.939 -3.163 1.00 0.00 H new ATOM 0 HB3 LYS A 56 27.189 0.364 -2.900 1.00 0.00 H new ATOM 0 HG2 LYS A 56 29.437 1.341 -2.827 1.00 0.00 H new ATOM 0 HG3 LYS A 56 28.811 2.917 -3.271 1.00 0.00 H new ATOM 0 HD2 LYS A 56 27.498 3.018 -1.151 1.00 0.00 H new ATOM 0 HD3 LYS A 56 28.051 1.414 -0.713 1.00 0.00 H new ATOM 0 HE2 LYS A 56 29.320 3.173 0.487 1.00 0.00 H new ATOM 0 HE3 LYS A 56 30.370 2.202 -0.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 30.840 4.584 -0.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 30.380 3.938 -2.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 29.278 4.866 -1.289 1.00 0.00 H new ATOM 928 N LEU A 57 28.850 -0.889 -4.928 1.00 0.00 N ATOM 929 CA LEU A 57 30.084 -1.668 -5.159 1.00 0.00 C ATOM 930 C LEU A 57 30.221 -2.125 -6.629 1.00 0.00 C ATOM 931 O LEU A 57 31.342 -2.252 -7.127 1.00 0.00 O ATOM 932 CB LEU A 57 30.193 -2.850 -4.140 1.00 0.00 C ATOM 933 CG LEU A 57 29.002 -3.884 -4.061 1.00 0.00 C ATOM 934 CD1 LEU A 57 29.050 -4.951 -5.177 1.00 0.00 C ATOM 935 CD2 LEU A 57 28.934 -4.550 -2.665 1.00 0.00 C ATOM 0 H LEU A 57 28.122 -1.405 -4.434 1.00 0.00 H new ATOM 0 HA LEU A 57 30.934 -1.010 -4.979 1.00 0.00 H new ATOM 0 HB2 LEU A 57 31.101 -3.406 -4.372 1.00 0.00 H new ATOM 0 HB3 LEU A 57 30.327 -2.421 -3.147 1.00 0.00 H new ATOM 0 HG LEU A 57 28.089 -3.310 -4.220 1.00 0.00 H new ATOM 0 HD11 LEU A 57 28.205 -5.631 -5.067 1.00 0.00 H new ATOM 0 HD12 LEU A 57 28.998 -4.462 -6.150 1.00 0.00 H new ATOM 0 HD13 LEU A 57 29.981 -5.514 -5.103 1.00 0.00 H new ATOM 0 HD21 LEU A 57 28.105 -5.257 -2.639 1.00 0.00 H new ATOM 0 HD22 LEU A 57 29.867 -5.078 -2.468 1.00 0.00 H new ATOM 0 HD23 LEU A 57 28.782 -3.785 -1.904 1.00 0.00 H new ATOM 947 N LYS A 58 29.076 -2.353 -7.321 1.00 0.00 N ATOM 948 CA LYS A 58 29.069 -2.714 -8.765 1.00 0.00 C ATOM 949 C LYS A 58 29.578 -1.538 -9.609 1.00 0.00 C ATOM 950 O LYS A 58 30.460 -1.700 -10.447 1.00 0.00 O ATOM 951 CB LYS A 58 27.648 -3.132 -9.244 1.00 0.00 C ATOM 952 CG LYS A 58 27.168 -4.511 -8.733 1.00 0.00 C ATOM 953 CD LYS A 58 25.698 -4.814 -9.125 1.00 0.00 C ATOM 954 CE LYS A 58 25.210 -6.189 -8.622 1.00 0.00 C ATOM 955 NZ LYS A 58 26.017 -7.308 -9.180 1.00 0.00 N ATOM 0 H LYS A 58 28.147 -2.294 -6.905 1.00 0.00 H new ATOM 0 HA LYS A 58 29.734 -3.568 -8.895 1.00 0.00 H new ATOM 0 HB2 LYS A 58 26.934 -2.373 -8.923 1.00 0.00 H new ATOM 0 HB3 LYS A 58 27.636 -3.140 -10.334 1.00 0.00 H new ATOM 0 HG2 LYS A 58 27.816 -5.289 -9.137 1.00 0.00 H new ATOM 0 HG3 LYS A 58 27.265 -4.546 -7.648 1.00 0.00 H new ATOM 0 HD2 LYS A 58 25.052 -4.035 -8.720 1.00 0.00 H new ATOM 0 HD3 LYS A 58 25.602 -4.775 -10.210 1.00 0.00 H new ATOM 0 HE2 LYS A 58 25.259 -6.215 -7.533 1.00 0.00 H new ATOM 0 HE3 LYS A 58 24.164 -6.325 -8.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 25.594 -8.215 -8.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 26.033 -7.241 -10.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 26.989 -7.251 -8.814 1.00 0.00 H new ATOM 969 N MET A 59 29.030 -0.351 -9.314 1.00 0.00 N ATOM 970 CA MET A 59 29.342 0.900 -10.030 1.00 0.00 C ATOM 971 C MET A 59 30.799 1.338 -9.770 1.00 0.00 C ATOM 972 O MET A 59 31.461 1.863 -10.661 1.00 0.00 O ATOM 973 CB MET A 59 28.359 2.007 -9.567 1.00 0.00 C ATOM 974 CG MET A 59 28.531 3.384 -10.230 1.00 0.00 C ATOM 975 SD MET A 59 27.451 4.635 -9.493 1.00 0.00 S ATOM 976 CE MET A 59 28.026 4.650 -7.787 1.00 0.00 C ATOM 0 H MET A 59 28.350 -0.228 -8.564 1.00 0.00 H new ATOM 0 HA MET A 59 29.231 0.732 -11.101 1.00 0.00 H new ATOM 0 HB2 MET A 59 27.342 1.662 -9.752 1.00 0.00 H new ATOM 0 HB3 MET A 59 28.463 2.130 -8.489 1.00 0.00 H new ATOM 0 HG2 MET A 59 29.569 3.703 -10.138 1.00 0.00 H new ATOM 0 HG3 MET A 59 28.316 3.302 -11.295 1.00 0.00 H new ATOM 0 HE1 MET A 59 27.787 5.611 -7.331 1.00 0.00 H new ATOM 0 HE2 MET A 59 27.535 3.852 -7.230 1.00 0.00 H new ATOM 0 HE3 MET A 59 29.105 4.497 -7.765 1.00 0.00 H new ATOM 986 N GLU A 60 31.284 1.076 -8.542 1.00 0.00 N ATOM 987 CA GLU A 60 32.605 1.546 -8.067 1.00 0.00 C ATOM 988 C GLU A 60 33.744 0.720 -8.709 1.00 0.00 C ATOM 989 O GLU A 60 34.742 1.283 -9.171 1.00 0.00 O ATOM 990 CB GLU A 60 32.646 1.470 -6.505 1.00 0.00 C ATOM 991 CG GLU A 60 33.558 2.494 -5.787 1.00 0.00 C ATOM 992 CD GLU A 60 35.054 2.368 -6.109 1.00 0.00 C ATOM 993 OE1 GLU A 60 35.670 1.340 -5.737 1.00 0.00 O ATOM 994 OE2 GLU A 60 35.625 3.296 -6.727 1.00 0.00 O ATOM 0 H GLU A 60 30.772 0.532 -7.848 1.00 0.00 H new ATOM 0 HA GLU A 60 32.754 2.583 -8.369 1.00 0.00 H new ATOM 0 HB2 GLU A 60 31.630 1.597 -6.131 1.00 0.00 H new ATOM 0 HB3 GLU A 60 32.968 0.468 -6.221 1.00 0.00 H new ATOM 0 HG2 GLU A 60 33.228 3.499 -6.051 1.00 0.00 H new ATOM 0 HG3 GLU A 60 33.423 2.386 -4.711 1.00 0.00 H new ATOM 1001 N LYS A 61 33.574 -0.618 -8.748 1.00 0.00 N ATOM 1002 CA LYS A 61 34.616 -1.542 -9.251 1.00 0.00 C ATOM 1003 C LYS A 61 34.864 -1.335 -10.757 1.00 0.00 C ATOM 1004 O LYS A 61 36.015 -1.346 -11.213 1.00 0.00 O ATOM 1005 CB LYS A 61 34.254 -3.026 -8.932 1.00 0.00 C ATOM 1006 CG LYS A 61 32.970 -3.566 -9.611 1.00 0.00 C ATOM 1007 CD LYS A 61 32.617 -5.015 -9.186 1.00 0.00 C ATOM 1008 CE LYS A 61 31.390 -5.577 -9.929 1.00 0.00 C ATOM 1009 NZ LYS A 61 31.624 -5.684 -11.396 1.00 0.00 N ATOM 0 H LYS A 61 32.723 -1.085 -8.436 1.00 0.00 H new ATOM 0 HA LYS A 61 35.546 -1.311 -8.731 1.00 0.00 H new ATOM 0 HB2 LYS A 61 35.092 -3.657 -9.228 1.00 0.00 H new ATOM 0 HB3 LYS A 61 34.143 -3.130 -7.853 1.00 0.00 H new ATOM 0 HG2 LYS A 61 32.135 -2.909 -9.368 1.00 0.00 H new ATOM 0 HG3 LYS A 61 33.097 -3.532 -10.693 1.00 0.00 H new ATOM 0 HD2 LYS A 61 33.475 -5.661 -9.371 1.00 0.00 H new ATOM 0 HD3 LYS A 61 32.427 -5.037 -8.113 1.00 0.00 H new ATOM 0 HE2 LYS A 61 31.144 -6.561 -9.529 1.00 0.00 H new ATOM 0 HE3 LYS A 61 30.530 -4.934 -9.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 30.838 -6.204 -11.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 31.682 -4.731 -11.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 32.515 -6.191 -11.569 1.00 0.00 H new ATOM 1023 N GLU A 62 33.771 -1.098 -11.510 1.00 0.00 N ATOM 1024 CA GLU A 62 33.837 -0.821 -12.957 1.00 0.00 C ATOM 1025 C GLU A 62 34.299 0.622 -13.216 1.00 0.00 C ATOM 1026 O GLU A 62 34.823 0.918 -14.286 1.00 0.00 O ATOM 1027 CB GLU A 62 32.477 -1.107 -13.644 1.00 0.00 C ATOM 1028 CG GLU A 62 31.308 -0.237 -13.151 1.00 0.00 C ATOM 1029 CD GLU A 62 29.971 -0.567 -13.834 1.00 0.00 C ATOM 1030 OE1 GLU A 62 29.234 -1.453 -13.346 1.00 0.00 O ATOM 1031 OE2 GLU A 62 29.653 0.058 -14.870 1.00 0.00 O ATOM 0 H GLU A 62 32.823 -1.093 -11.134 1.00 0.00 H new ATOM 0 HA GLU A 62 34.574 -1.493 -13.396 1.00 0.00 H new ATOM 0 HB2 GLU A 62 32.591 -0.962 -14.718 1.00 0.00 H new ATOM 0 HB3 GLU A 62 32.221 -2.155 -13.489 1.00 0.00 H new ATOM 0 HG2 GLU A 62 31.199 -0.365 -12.074 1.00 0.00 H new ATOM 0 HG3 GLU A 62 31.547 0.812 -13.325 1.00 0.00 H new ATOM 1038 N ARG A 63 34.088 1.513 -12.220 1.00 0.00 N ATOM 1039 CA ARG A 63 34.540 2.915 -12.288 1.00 0.00 C ATOM 1040 C ARG A 63 36.075 2.951 -12.341 1.00 0.00 C ATOM 1041 O ARG A 63 36.638 3.600 -13.212 1.00 0.00 O ATOM 1042 CB ARG A 63 33.969 3.738 -11.094 1.00 0.00 C ATOM 1043 CG ARG A 63 34.180 5.282 -11.153 1.00 0.00 C ATOM 1044 CD ARG A 63 35.498 5.772 -10.518 1.00 0.00 C ATOM 1045 NE ARG A 63 35.578 7.244 -10.557 1.00 0.00 N ATOM 1046 CZ ARG A 63 36.408 8.015 -9.841 1.00 0.00 C ATOM 1047 NH1 ARG A 63 37.330 7.488 -9.042 1.00 0.00 N ATOM 1048 NH2 ARG A 63 36.306 9.331 -9.935 1.00 0.00 N ATOM 0 H ARG A 63 33.603 1.279 -11.354 1.00 0.00 H new ATOM 0 HA ARG A 63 34.159 3.381 -13.196 1.00 0.00 H new ATOM 0 HB2 ARG A 63 32.899 3.542 -11.024 1.00 0.00 H new ATOM 0 HB3 ARG A 63 34.422 3.366 -10.175 1.00 0.00 H new ATOM 0 HG2 ARG A 63 34.153 5.600 -12.195 1.00 0.00 H new ATOM 0 HG3 ARG A 63 33.345 5.770 -10.649 1.00 0.00 H new ATOM 0 HD2 ARG A 63 35.561 5.426 -9.486 1.00 0.00 H new ATOM 0 HD3 ARG A 63 36.346 5.342 -11.051 1.00 0.00 H new ATOM 0 HE ARG A 63 34.939 7.723 -11.191 1.00 0.00 H new ATOM 0 HH11 ARG A 63 37.418 6.475 -8.963 1.00 0.00 H new ATOM 0 HH12 ARG A 63 37.950 8.097 -8.507 1.00 0.00 H new ATOM 0 HH21 ARG A 63 35.603 9.746 -10.546 1.00 0.00 H new ATOM 0 HH22 ARG A 63 36.931 9.931 -9.396 1.00 0.00 H new ATOM 1062 N ASN A 64 36.741 2.205 -11.433 1.00 0.00 N ATOM 1063 CA ASN A 64 38.223 2.086 -11.429 1.00 0.00 C ATOM 1064 C ASN A 64 38.727 1.489 -12.756 1.00 0.00 C ATOM 1065 O ASN A 64 39.722 1.958 -13.317 1.00 0.00 O ATOM 1066 CB ASN A 64 38.730 1.220 -10.247 1.00 0.00 C ATOM 1067 CG ASN A 64 38.503 1.881 -8.889 1.00 0.00 C ATOM 1068 OD1 ASN A 64 39.334 2.666 -8.425 1.00 0.00 O ATOM 1069 ND2 ASN A 64 37.394 1.570 -8.244 1.00 0.00 N ATOM 0 H ASN A 64 36.280 1.675 -10.693 1.00 0.00 H new ATOM 0 HA ASN A 64 38.621 3.094 -11.310 1.00 0.00 H new ATOM 0 HB2 ASN A 64 38.223 0.255 -10.266 1.00 0.00 H new ATOM 0 HB3 ASN A 64 39.794 1.023 -10.377 1.00 0.00 H new ATOM 0 HD21 ASN A 64 37.202 1.983 -7.331 1.00 0.00 H new ATOM 0 HD22 ASN A 64 36.729 0.917 -8.658 1.00 0.00 H new