USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 271 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 6 CYS SG : rot 89:sc= 0.274 USER MOD Set 1.2: A 9 CYS SG : rot -86:sc= 1.25 USER MOD Set 1.3: A 26 CYS SG : rot -153:sc= -1.3! USER MOD Set 1.4: A 29 CYS SG : rot 160:sc= -0.726 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 176:sc= -0.416 (180deg=-0.417) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -83:sc= 0.0616 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -45:sc= -1.02! USER MOD Single : A 33 LYS NZ :NH3+ -105:sc= -0.0182 (180deg=-0.651) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.487 0.097 -0.062 1.00 1.00 N ATOM 2 CA MET A 1 2.494 -0.175 -1.073 1.00 1.00 C ATOM 3 C MET A 1 3.869 0.326 -0.628 1.00 1.00 C ATOM 4 O MET A 1 4.825 -0.445 -0.561 1.00 1.00 O ATOM 5 CB MET A 1 2.100 0.509 -2.384 1.00 1.00 C ATOM 6 CG MET A 1 1.788 -0.524 -3.469 1.00 1.00 C ATOM 7 SD MET A 1 0.418 0.035 -4.466 1.00 1.00 S ATOM 8 CE MET A 1 0.359 -1.277 -5.675 1.00 1.00 C ATOM 0 H1 MET A 1 0.553 -0.191 -0.416 1.00 1.00 H new ATOM 0 H2 MET A 1 1.709 -0.437 0.802 1.00 1.00 H new ATOM 0 H3 MET A 1 1.477 1.114 0.153 1.00 1.00 H new ATOM 0 HA MET A 1 2.552 -1.254 -1.219 1.00 1.00 H new ATOM 0 HB2 MET A 1 1.229 1.144 -2.220 1.00 1.00 H new ATOM 0 HB3 MET A 1 2.910 1.158 -2.717 1.00 1.00 H new ATOM 0 HG2 MET A 1 2.665 -0.681 -4.097 1.00 1.00 H new ATOM 0 HG3 MET A 1 1.548 -1.484 -3.011 1.00 1.00 H new ATOM 0 HE1 MET A 1 -0.448 -1.084 -6.382 1.00 1.00 H new ATOM 0 HE2 MET A 1 1.307 -1.321 -6.210 1.00 1.00 H new ATOM 0 HE3 MET A 1 0.182 -2.228 -5.172 1.00 1.00 H new ATOM 18 N ASP A 2 3.925 1.618 -0.334 1.00 1.00 N ATOM 19 CA ASP A 2 5.167 2.232 0.103 1.00 1.00 C ATOM 20 C ASP A 2 4.951 3.735 0.287 1.00 1.00 C ATOM 21 O ASP A 2 5.476 4.540 -0.480 1.00 1.00 O ATOM 22 CB ASP A 2 6.274 2.037 -0.935 1.00 1.00 C ATOM 23 CG ASP A 2 5.979 2.631 -2.313 1.00 1.00 C ATOM 24 OD1 ASP A 2 4.895 2.425 -2.879 1.00 1.00 O ATOM 25 OD2 ASP A 2 6.931 3.343 -2.816 1.00 1.00 O ATOM 0 H ASP A 2 3.131 2.255 -0.390 1.00 1.00 H new ATOM 0 HA ASP A 2 5.464 1.760 1.040 1.00 1.00 H new ATOM 0 HB2 ASP A 2 7.192 2.483 -0.553 1.00 1.00 H new ATOM 0 HB3 ASP A 2 6.461 0.969 -1.049 1.00 1.00 H new ATOM 31 N ILE A 3 4.176 4.070 1.309 1.00 1.00 N ATOM 32 CA ILE A 3 3.883 5.461 1.603 1.00 1.00 C ATOM 33 C ILE A 3 3.542 5.604 3.088 1.00 1.00 C ATOM 34 O ILE A 3 2.892 4.756 3.693 1.00 1.00 O ATOM 35 CB ILE A 3 2.792 5.988 0.668 1.00 1.00 C ATOM 36 CG1 ILE A 3 3.377 6.384 -0.690 1.00 1.00 C ATOM 37 CG2 ILE A 3 2.022 7.140 1.318 1.00 1.00 C ATOM 38 CD1 ILE A 3 3.036 5.343 -1.757 1.00 1.00 C ATOM 0 H ILE A 3 3.742 3.400 1.944 1.00 1.00 H new ATOM 0 HA ILE A 3 4.759 6.082 1.416 1.00 1.00 H new ATOM 0 HB ILE A 3 2.078 5.184 0.489 1.00 1.00 H new ATOM 0 HG12 ILE A 3 2.987 7.357 -0.988 1.00 1.00 H new ATOM 0 HG13 ILE A 3 4.459 6.486 -0.608 1.00 1.00 H new ATOM 0 HG21 ILE A 3 1.253 7.496 0.633 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.554 6.791 2.239 1.00 1.00 H new ATOM 0 HG23 ILE A 3 2.710 7.954 1.546 1.00 1.00 H new ATOM 0 HD11 ILE A 3 3.463 5.648 -2.712 1.00 1.00 H new ATOM 0 HD12 ILE A 3 3.448 4.376 -1.467 1.00 1.00 H new ATOM 0 HD13 ILE A 3 1.953 5.262 -1.853 1.00 1.00 H new ATOM 50 N TYR A 4 4.003 6.714 3.668 1.00 1.00 N ATOM 51 CA TYR A 4 3.768 6.997 5.069 1.00 1.00 C ATOM 52 C TYR A 4 3.179 8.392 5.223 1.00 1.00 C ATOM 53 O TYR A 4 3.942 9.348 5.356 1.00 1.00 O ATOM 54 CB TYR A 4 5.080 6.876 5.839 1.00 1.00 C ATOM 55 CG TYR A 4 5.506 5.448 6.082 1.00 1.00 C ATOM 56 CD1 TYR A 4 4.877 4.689 7.076 1.00 1.00 C ATOM 57 CD2 TYR A 4 6.532 4.883 5.314 1.00 1.00 C ATOM 58 CE1 TYR A 4 5.272 3.365 7.302 1.00 1.00 C ATOM 59 CE2 TYR A 4 6.927 3.559 5.540 1.00 1.00 C ATOM 60 CZ TYR A 4 6.297 2.800 6.533 1.00 1.00 C ATOM 61 OH TYR A 4 6.681 1.510 6.753 1.00 1.00 O ATOM 0 H TYR A 4 4.542 7.429 3.179 1.00 1.00 H new ATOM 0 HA TYR A 4 3.056 6.278 5.474 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.865 7.392 5.287 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.978 7.384 6.798 1.00 1.00 H new ATOM 0 HD1 TYR A 4 4.087 5.125 7.669 1.00 1.00 H new ATOM 0 HD2 TYR A 4 7.018 5.468 4.548 1.00 1.00 H new ATOM 0 HE1 TYR A 4 4.787 2.780 8.069 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.718 3.123 4.948 1.00 1.00 H new ATOM 0 HH TYR A 4 7.403 1.273 6.134 1.00 1.00 H new ATOM 71 N VAL A 5 1.857 8.484 5.202 1.00 1.00 N ATOM 72 CA VAL A 5 1.194 9.770 5.340 1.00 1.00 C ATOM 73 C VAL A 5 0.649 9.907 6.762 1.00 1.00 C ATOM 74 O VAL A 5 -0.167 9.096 7.199 1.00 1.00 O ATOM 75 CB VAL A 5 0.113 9.919 4.268 1.00 1.00 C ATOM 76 CG1 VAL A 5 -0.592 11.271 4.386 1.00 1.00 C ATOM 77 CG2 VAL A 5 0.699 9.725 2.868 1.00 1.00 C ATOM 0 H VAL A 5 1.227 7.689 5.092 1.00 1.00 H new ATOM 0 HA VAL A 5 1.902 10.584 5.183 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.631 9.139 4.430 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.356 11.352 3.613 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.059 11.353 5.367 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.136 12.073 4.262 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.090 9.836 2.125 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.472 10.472 2.691 1.00 1.00 H new ATOM 0 HG23 VAL A 5 1.133 8.728 2.790 1.00 1.00 H new ATOM 87 N CYS A 6 1.121 10.938 7.447 1.00 1.00 N ATOM 88 CA CYS A 6 0.691 11.191 8.811 1.00 1.00 C ATOM 89 C CYS A 6 -0.833 11.322 8.818 1.00 1.00 C ATOM 90 O CYS A 6 -1.438 11.628 7.792 1.00 1.00 O ATOM 91 CB CYS A 6 1.373 12.429 9.400 1.00 1.00 C ATOM 92 SG CYS A 6 1.286 12.560 11.222 1.00 1.00 S ATOM 0 H CYS A 6 1.798 11.608 7.082 1.00 1.00 H new ATOM 0 HA CYS A 6 0.986 10.357 9.448 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.421 12.426 9.100 1.00 1.00 H new ATOM 0 HB3 CYS A 6 0.919 13.319 8.964 1.00 1.00 H new ATOM 0 HG CYS A 6 2.299 11.940 11.751 1.00 1.00 H new ATOM 97 N THR A 7 -1.411 11.083 9.987 1.00 1.00 N ATOM 98 CA THR A 7 -2.853 11.171 10.140 1.00 1.00 C ATOM 99 C THR A 7 -3.221 12.317 11.084 1.00 1.00 C ATOM 100 O THR A 7 -4.394 12.526 11.386 1.00 1.00 O ATOM 101 CB THR A 7 -3.361 9.807 10.612 1.00 1.00 C ATOM 102 OG1 THR A 7 -2.408 9.401 11.590 1.00 1.00 O ATOM 103 CG2 THR A 7 -3.261 8.735 9.524 1.00 1.00 C ATOM 0 H THR A 7 -0.907 10.829 10.836 1.00 1.00 H new ATOM 0 HA THR A 7 -3.338 11.405 9.192 1.00 1.00 H new ATOM 0 HB THR A 7 -4.398 9.898 10.936 1.00 1.00 H new ATOM 0 HG1 THR A 7 -1.637 8.992 11.145 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.634 7.787 9.912 1.00 1.00 H new ATOM 0 HG22 THR A 7 -3.857 9.035 8.662 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.220 8.619 9.222 1.00 1.00 H new ATOM 111 N VAL A 8 -2.195 13.029 11.526 1.00 1.00 N ATOM 112 CA VAL A 8 -2.395 14.148 12.431 1.00 1.00 C ATOM 113 C VAL A 8 -2.442 15.448 11.625 1.00 1.00 C ATOM 114 O VAL A 8 -3.370 16.242 11.776 1.00 1.00 O ATOM 115 CB VAL A 8 -1.307 14.153 13.508 1.00 1.00 C ATOM 116 CG1 VAL A 8 -1.272 15.492 14.245 1.00 1.00 C ATOM 117 CG2 VAL A 8 -1.500 12.992 14.486 1.00 1.00 C ATOM 0 H VAL A 8 -1.222 12.853 11.274 1.00 1.00 H new ATOM 0 HA VAL A 8 -3.348 14.052 12.951 1.00 1.00 H new ATOM 0 HB VAL A 8 -0.345 14.018 13.014 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -0.491 15.469 15.005 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -1.065 16.293 13.535 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -2.236 15.670 14.722 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -0.714 13.018 15.241 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.472 13.082 14.971 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -1.451 12.048 13.944 1.00 1.00 H new ATOM 127 N CYS A 9 -1.433 15.623 10.786 1.00 1.00 N ATOM 128 CA CYS A 9 -1.348 16.813 9.955 1.00 1.00 C ATOM 129 C CYS A 9 -1.642 16.410 8.508 1.00 1.00 C ATOM 130 O CYS A 9 -2.041 17.244 7.697 1.00 1.00 O ATOM 131 CB CYS A 9 0.011 17.502 10.090 1.00 1.00 C ATOM 132 SG CYS A 9 1.427 16.367 10.323 1.00 1.00 S ATOM 0 H CYS A 9 -0.667 14.961 10.663 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.086 17.544 10.286 1.00 1.00 H new ATOM 0 HB2 CYS A 9 0.188 18.103 9.198 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -0.028 18.190 10.935 1.00 1.00 H new ATOM 0 HG CYS A 9 1.565 16.100 11.588 1.00 1.00 H new ATOM 137 N GLY A 10 -1.433 15.132 8.229 1.00 1.00 N ATOM 138 CA GLY A 10 -1.669 14.609 6.895 1.00 1.00 C ATOM 139 C GLY A 10 -0.406 14.701 6.037 1.00 1.00 C ATOM 140 O GLY A 10 -0.445 14.650 4.809 1.00 1.00 O ATOM 0 H GLY A 10 -1.103 14.443 8.905 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -1.993 13.570 6.960 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.477 15.166 6.420 1.00 1.00 H new ATOM 144 N TYR A 11 0.731 14.842 6.721 1.00 1.00 N ATOM 145 CA TYR A 11 2.014 14.946 6.055 1.00 1.00 C ATOM 146 C TYR A 11 2.171 13.810 5.055 1.00 1.00 C ATOM 147 O TYR A 11 1.492 12.793 5.199 1.00 1.00 O ATOM 148 CB TYR A 11 3.129 14.909 7.096 1.00 1.00 C ATOM 149 CG TYR A 11 4.499 15.183 6.521 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.687 16.253 5.638 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.581 14.366 6.872 1.00 1.00 C ATOM 152 CE1 TYR A 11 5.957 16.507 5.105 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.851 14.620 6.339 1.00 1.00 C ATOM 154 CZ TYR A 11 7.038 15.690 5.456 1.00 1.00 C ATOM 155 OH TYR A 11 8.275 15.937 4.936 1.00 1.00 O ATOM 0 H TYR A 11 0.781 14.886 7.739 1.00 1.00 H new ATOM 0 HA TYR A 11 2.071 15.890 5.512 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.916 15.644 7.872 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.134 13.931 7.577 1.00 1.00 H new ATOM 0 HD1 TYR A 11 3.852 16.883 5.368 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.436 13.541 7.553 1.00 1.00 H new ATOM 0 HE1 TYR A 11 6.102 17.332 4.424 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.686 13.990 6.609 1.00 1.00 H new ATOM 0 HH TYR A 11 8.913 15.278 5.282 1.00 1.00 H new ATOM 165 N GLU A 12 3.046 13.996 4.078 1.00 1.00 N ATOM 166 CA GLU A 12 3.272 12.973 3.071 1.00 1.00 C ATOM 167 C GLU A 12 4.757 12.610 3.007 1.00 1.00 C ATOM 168 O GLU A 12 5.635 13.465 2.924 1.00 1.00 O ATOM 169 CB GLU A 12 2.759 13.426 1.703 1.00 1.00 C ATOM 170 CG GLU A 12 1.371 12.847 1.419 1.00 1.00 C ATOM 171 CD GLU A 12 1.284 12.313 -0.012 1.00 1.00 C ATOM 172 OE1 GLU A 12 2.269 11.766 -0.531 1.00 1.00 O ATOM 173 OE2 GLU A 12 0.141 12.479 -0.588 1.00 1.00 O ATOM 0 H GLU A 12 3.607 14.840 3.962 1.00 1.00 H new ATOM 0 HA GLU A 12 2.712 12.082 3.355 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.717 14.515 1.669 1.00 1.00 H new ATOM 0 HB3 GLU A 12 3.455 13.109 0.926 1.00 1.00 H new ATOM 0 HG2 GLU A 12 1.156 12.044 2.125 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.614 13.616 1.571 1.00 1.00 H new ATOM 181 N TYR A 13 5.021 11.302 3.049 1.00 1.00 N ATOM 182 CA TYR A 13 6.377 10.795 2.998 1.00 1.00 C ATOM 183 C TYR A 13 6.567 9.948 1.748 1.00 1.00 C ATOM 184 O TYR A 13 5.587 9.390 1.254 1.00 1.00 O ATOM 185 CB TYR A 13 6.659 9.976 4.255 1.00 1.00 C ATOM 186 CG TYR A 13 8.087 9.494 4.353 1.00 1.00 C ATOM 187 CD1 TYR A 13 9.128 10.417 4.503 1.00 1.00 C ATOM 188 CD2 TYR A 13 8.368 8.124 4.293 1.00 1.00 C ATOM 189 CE1 TYR A 13 10.452 9.970 4.593 1.00 1.00 C ATOM 190 CE2 TYR A 13 9.692 7.677 4.384 1.00 1.00 C ATOM 191 CZ TYR A 13 10.734 8.600 4.534 1.00 1.00 C ATOM 192 OH TYR A 13 12.023 8.165 4.621 1.00 1.00 O ATOM 0 H TYR A 13 4.304 10.579 3.118 1.00 1.00 H new ATOM 0 HA TYR A 13 7.079 11.628 2.956 1.00 1.00 H new ATOM 0 HB2 TYR A 13 6.427 10.580 5.132 1.00 1.00 H new ATOM 0 HB3 TYR A 13 5.991 9.115 4.275 1.00 1.00 H new ATOM 0 HD1 TYR A 13 8.910 11.474 4.549 1.00 1.00 H new ATOM 0 HD2 TYR A 13 7.564 7.412 4.177 1.00 1.00 H new ATOM 0 HE1 TYR A 13 11.256 10.682 4.708 1.00 1.00 H new ATOM 0 HE2 TYR A 13 9.909 6.620 4.338 1.00 1.00 H new ATOM 0 HH TYR A 13 12.043 7.187 4.564 1.00 1.00 H new ATOM 202 N ASP A 14 7.799 9.869 1.267 1.00 1.00 N ATOM 203 CA ASP A 14 8.087 9.085 0.078 1.00 1.00 C ATOM 204 C ASP A 14 9.294 8.183 0.347 1.00 1.00 C ATOM 205 O ASP A 14 10.445 8.551 0.131 1.00 1.00 O ATOM 206 CB ASP A 14 8.430 9.991 -1.108 1.00 1.00 C ATOM 207 CG ASP A 14 8.160 9.382 -2.485 1.00 1.00 C ATOM 208 OD1 ASP A 14 7.884 8.179 -2.610 1.00 1.00 O ATOM 209 OD2 ASP A 14 8.243 10.209 -3.472 1.00 1.00 O ATOM 0 H ASP A 14 8.608 10.334 1.678 1.00 1.00 H new ATOM 0 HA ASP A 14 7.202 8.496 -0.161 1.00 1.00 H new ATOM 0 HB2 ASP A 14 7.859 10.915 -1.017 1.00 1.00 H new ATOM 0 HB3 ASP A 14 9.484 10.261 -1.047 1.00 1.00 H new ATOM 215 N PRO A 15 8.997 6.975 0.831 1.00 1.00 N ATOM 216 CA PRO A 15 9.979 5.962 1.155 1.00 1.00 C ATOM 217 C PRO A 15 11.133 6.035 0.166 1.00 1.00 C ATOM 218 O PRO A 15 10.912 5.808 -1.022 1.00 1.00 O ATOM 219 CB PRO A 15 9.231 4.637 1.028 1.00 1.00 C ATOM 220 CG PRO A 15 7.823 5.072 1.583 1.00 1.00 C ATOM 221 CD PRO A 15 7.654 6.508 1.098 1.00 1.00 C ATOM 0 HA PRO A 15 10.405 6.087 2.150 1.00 1.00 H new ATOM 0 HB2 PRO A 15 9.183 4.281 -0.001 1.00 1.00 H new ATOM 0 HB3 PRO A 15 9.686 3.842 1.619 1.00 1.00 H new ATOM 0 HG2 PRO A 15 7.030 4.428 1.204 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.789 5.013 2.671 1.00 1.00 H new ATOM 0 HD2 PRO A 15 7.036 6.551 0.201 1.00 1.00 H new ATOM 0 HD3 PRO A 15 7.165 7.124 1.852 1.00 1.00 H new ATOM 229 N ALA A 16 12.322 6.347 0.663 1.00 1.00 N ATOM 230 CA ALA A 16 13.490 6.445 -0.197 1.00 1.00 C ATOM 231 C ALA A 16 14.628 7.118 0.573 1.00 1.00 C ATOM 232 O ALA A 16 15.007 8.247 0.266 1.00 1.00 O ATOM 233 CB ALA A 16 13.121 7.203 -1.474 1.00 1.00 C ATOM 0 H ALA A 16 12.501 6.535 1.649 1.00 1.00 H new ATOM 0 HA ALA A 16 13.833 5.454 -0.494 1.00 1.00 H new ATOM 0 HB1 ALA A 16 13.996 7.277 -2.119 1.00 1.00 H new ATOM 0 HB2 ALA A 16 12.328 6.669 -1.998 1.00 1.00 H new ATOM 0 HB3 ALA A 16 12.775 8.204 -1.216 1.00 1.00 H new ATOM 239 N PHE A 17 15.142 6.395 1.557 1.00 1.00 N ATOM 240 CA PHE A 17 16.230 6.907 2.373 1.00 1.00 C ATOM 241 C PHE A 17 17.227 5.799 2.716 1.00 1.00 C ATOM 242 O PHE A 17 17.239 4.749 2.074 1.00 1.00 O ATOM 243 CB PHE A 17 15.609 7.436 3.666 1.00 1.00 C ATOM 244 CG PHE A 17 15.948 8.898 3.966 1.00 1.00 C ATOM 245 CD1 PHE A 17 15.838 9.836 2.989 1.00 1.00 C ATOM 246 CD2 PHE A 17 16.360 9.258 5.212 1.00 1.00 C ATOM 247 CE1 PHE A 17 16.153 11.193 3.269 1.00 1.00 C ATOM 248 CE2 PHE A 17 16.675 10.614 5.491 1.00 1.00 C ATOM 249 CZ PHE A 17 16.565 11.553 4.513 1.00 1.00 C ATOM 0 H PHE A 17 14.825 5.458 1.808 1.00 1.00 H new ATOM 0 HA PHE A 17 16.766 7.686 1.831 1.00 1.00 H new ATOM 0 HB2 PHE A 17 14.526 7.330 3.607 1.00 1.00 H new ATOM 0 HB3 PHE A 17 15.945 6.818 4.498 1.00 1.00 H new ATOM 0 HD1 PHE A 17 15.511 9.550 2.000 1.00 1.00 H new ATOM 0 HD2 PHE A 17 16.447 8.512 5.988 1.00 1.00 H new ATOM 0 HE1 PHE A 17 16.065 11.939 2.493 1.00 1.00 H new ATOM 0 HE2 PHE A 17 17.002 10.900 6.480 1.00 1.00 H new ATOM 0 HZ PHE A 17 16.805 12.584 4.725 1.00 1.00 H new ATOM 259 N GLU A 18 18.039 6.068 3.727 1.00 1.00 N ATOM 260 CA GLU A 18 19.037 5.108 4.164 1.00 1.00 C ATOM 261 C GLU A 18 19.027 4.988 5.689 1.00 1.00 C ATOM 262 O GLU A 18 18.969 3.883 6.229 1.00 1.00 O ATOM 263 CB GLU A 18 20.427 5.490 3.653 1.00 1.00 C ATOM 264 CG GLU A 18 21.357 4.275 3.633 1.00 1.00 C ATOM 265 CD GLU A 18 21.072 3.387 2.420 1.00 1.00 C ATOM 266 OE1 GLU A 18 19.906 3.222 2.032 1.00 1.00 O ATOM 267 OE2 GLU A 18 22.115 2.860 1.874 1.00 1.00 O ATOM 0 H GLU A 18 18.026 6.939 4.257 1.00 1.00 H new ATOM 0 HA GLU A 18 18.786 4.135 3.741 1.00 1.00 H new ATOM 0 HB2 GLU A 18 20.347 5.908 2.649 1.00 1.00 H new ATOM 0 HB3 GLU A 18 20.851 6.267 4.289 1.00 1.00 H new ATOM 0 HG2 GLU A 18 22.395 4.607 3.609 1.00 1.00 H new ATOM 0 HG3 GLU A 18 21.228 3.698 4.549 1.00 1.00 H new ATOM 275 N ASP A 19 19.085 6.139 6.343 1.00 1.00 N ATOM 276 CA ASP A 19 19.082 6.177 7.795 1.00 1.00 C ATOM 277 C ASP A 19 17.652 6.390 8.293 1.00 1.00 C ATOM 278 O ASP A 19 17.189 7.526 8.394 1.00 1.00 O ATOM 279 CB ASP A 19 19.942 7.330 8.317 1.00 1.00 C ATOM 280 CG ASP A 19 20.087 7.391 9.839 1.00 1.00 C ATOM 281 OD1 ASP A 19 20.615 6.463 10.468 1.00 1.00 O ATOM 282 OD2 ASP A 19 19.623 8.463 10.387 1.00 1.00 O ATOM 0 H ASP A 19 19.134 7.053 5.893 1.00 1.00 H new ATOM 0 HA ASP A 19 19.487 5.232 8.158 1.00 1.00 H new ATOM 0 HB2 ASP A 19 20.935 7.251 7.875 1.00 1.00 H new ATOM 0 HB3 ASP A 19 19.512 8.270 7.970 1.00 1.00 H new ATOM 288 N LEU A 20 16.992 5.281 8.592 1.00 1.00 N ATOM 289 CA LEU A 20 15.623 5.333 9.078 1.00 1.00 C ATOM 290 C LEU A 20 15.520 4.545 10.385 1.00 1.00 C ATOM 291 O LEU A 20 15.093 3.393 10.421 1.00 1.00 O ATOM 292 CB LEU A 20 14.652 4.857 7.995 1.00 1.00 C ATOM 293 CG LEU A 20 13.215 5.370 8.110 1.00 1.00 C ATOM 294 CD1 LEU A 20 12.559 4.878 9.401 1.00 1.00 C ATOM 295 CD2 LEU A 20 13.167 6.895 7.987 1.00 1.00 C ATOM 0 H LEU A 20 17.379 4.341 8.507 1.00 1.00 H new ATOM 0 HA LEU A 20 15.337 6.361 9.302 1.00 1.00 H new ATOM 0 HB2 LEU A 20 15.047 5.156 7.024 1.00 1.00 H new ATOM 0 HB3 LEU A 20 14.630 3.767 8.008 1.00 1.00 H new ATOM 0 HG LEU A 20 12.638 4.961 7.280 1.00 1.00 H new ATOM 0 HD11 LEU A 20 11.539 5.257 9.458 1.00 1.00 H new ATOM 0 HD12 LEU A 20 12.542 3.788 9.408 1.00 1.00 H new ATOM 0 HD13 LEU A 20 13.128 5.238 10.258 1.00 1.00 H new ATOM 0 HD21 LEU A 20 12.135 7.235 8.072 1.00 1.00 H new ATOM 0 HD22 LEU A 20 13.763 7.343 8.782 1.00 1.00 H new ATOM 0 HD23 LEU A 20 13.569 7.195 7.019 1.00 1.00 H new ATOM 307 N PRO A 21 15.929 5.201 11.473 1.00 1.00 N ATOM 308 CA PRO A 21 15.917 4.650 12.811 1.00 1.00 C ATOM 309 C PRO A 21 14.499 4.242 13.183 1.00 1.00 C ATOM 310 O PRO A 21 13.609 4.350 12.340 1.00 1.00 O ATOM 311 CB PRO A 21 16.413 5.784 13.706 1.00 1.00 C ATOM 312 CG PRO A 21 17.228 6.686 12.765 1.00 1.00 C ATOM 313 CD PRO A 21 16.435 6.556 11.467 1.00 1.00 C ATOM 0 HA PRO A 21 16.540 3.761 12.909 1.00 1.00 H new ATOM 0 HB2 PRO A 21 15.582 6.327 14.156 1.00 1.00 H new ATOM 0 HB3 PRO A 21 17.027 5.405 14.524 1.00 1.00 H new ATOM 0 HG2 PRO A 21 17.272 7.716 13.119 1.00 1.00 H new ATOM 0 HG3 PRO A 21 18.257 6.343 12.655 1.00 1.00 H new ATOM 0 HD2 PRO A 21 15.622 7.281 11.427 1.00 1.00 H new ATOM 0 HD3 PRO A 21 17.067 6.738 10.598 1.00 1.00 H new ATOM 321 N ASP A 22 14.315 3.786 14.414 1.00 1.00 N ATOM 322 CA ASP A 22 13.000 3.369 14.869 1.00 1.00 C ATOM 323 C ASP A 22 12.441 4.419 15.832 1.00 1.00 C ATOM 324 O ASP A 22 12.064 4.095 16.957 1.00 1.00 O ATOM 325 CB ASP A 22 13.073 2.035 15.615 1.00 1.00 C ATOM 326 CG ASP A 22 14.151 1.957 16.698 1.00 1.00 C ATOM 327 OD1 ASP A 22 15.354 1.937 16.402 1.00 1.00 O ATOM 328 OD2 ASP A 22 13.705 1.918 17.909 1.00 1.00 O ATOM 0 H ASP A 22 15.055 3.696 15.110 1.00 1.00 H new ATOM 0 HA ASP A 22 12.360 3.259 13.994 1.00 1.00 H new ATOM 0 HB2 ASP A 22 12.104 1.839 16.074 1.00 1.00 H new ATOM 0 HB3 ASP A 22 13.249 1.240 14.890 1.00 1.00 H new ATOM 334 N ASP A 23 12.406 5.654 15.354 1.00 1.00 N ATOM 335 CA ASP A 23 11.899 6.753 16.158 1.00 1.00 C ATOM 336 C ASP A 23 11.833 8.018 15.302 1.00 1.00 C ATOM 337 O ASP A 23 12.498 9.009 15.599 1.00 1.00 O ATOM 338 CB ASP A 23 12.819 7.034 17.348 1.00 1.00 C ATOM 339 CG ASP A 23 14.310 6.822 17.077 1.00 1.00 C ATOM 340 OD1 ASP A 23 14.810 5.687 17.111 1.00 1.00 O ATOM 341 OD2 ASP A 23 14.976 7.897 16.817 1.00 1.00 O ATOM 0 H ASP A 23 12.720 5.918 14.420 1.00 1.00 H new ATOM 0 HA ASP A 23 10.910 6.475 16.524 1.00 1.00 H new ATOM 0 HB2 ASP A 23 12.667 8.064 17.671 1.00 1.00 H new ATOM 0 HB3 ASP A 23 12.521 6.393 18.178 1.00 1.00 H new ATOM 347 N TRP A 24 11.023 7.944 14.255 1.00 1.00 N ATOM 348 CA TRP A 24 10.861 9.072 13.352 1.00 1.00 C ATOM 349 C TRP A 24 9.664 9.894 13.834 1.00 1.00 C ATOM 350 O TRP A 24 8.650 9.337 14.251 1.00 1.00 O ATOM 351 CB TRP A 24 10.718 8.598 11.904 1.00 1.00 C ATOM 352 CG TRP A 24 11.076 9.662 10.865 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.182 10.417 10.805 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.278 10.058 9.730 1.00 1.00 C ATOM 355 NE1 TRP A 24 12.153 11.269 9.719 1.00 1.00 N ATOM 356 CE2 TRP A 24 10.960 11.043 9.044 1.00 1.00 C ATOM 357 CE3 TRP A 24 9.021 9.599 9.296 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.464 11.654 7.886 1.00 1.00 C ATOM 359 CZ3 TRP A 24 8.541 10.219 8.137 1.00 1.00 C ATOM 360 CH2 TRP A 24 9.214 11.212 7.436 1.00 1.00 C ATOM 0 H TRP A 24 10.472 7.121 14.012 1.00 1.00 H new ATOM 0 HA TRP A 24 11.747 9.707 13.364 1.00 1.00 H new ATOM 0 HB2 TRP A 24 11.356 7.727 11.752 1.00 1.00 H new ATOM 0 HB3 TRP A 24 9.691 8.273 11.738 1.00 1.00 H new ATOM 0 HD1 TRP A 24 12.993 10.365 11.516 1.00 1.00 H new ATOM 0 HE1 TRP A 24 12.875 11.941 9.460 1.00 1.00 H new ATOM 0 HE3 TRP A 24 8.470 8.829 9.816 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 11.016 12.424 7.368 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 7.579 9.903 7.761 1.00 1.00 H new ATOM 0 HH2 TRP A 24 8.775 11.641 6.548 1.00 1.00 H new ATOM 371 N ALA A 25 9.823 11.208 13.760 1.00 1.00 N ATOM 372 CA ALA A 25 8.767 12.113 14.184 1.00 1.00 C ATOM 373 C ALA A 25 8.427 13.064 13.035 1.00 1.00 C ATOM 374 O ALA A 25 9.321 13.594 12.377 1.00 1.00 O ATOM 375 CB ALA A 25 9.209 12.857 15.446 1.00 1.00 C ATOM 0 H ALA A 25 10.665 11.667 13.413 1.00 1.00 H new ATOM 0 HA ALA A 25 7.862 11.559 14.433 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.418 13.536 15.764 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.412 12.138 16.240 1.00 1.00 H new ATOM 0 HB3 ALA A 25 10.113 13.428 15.234 1.00 1.00 H new ATOM 381 N CYS A 26 7.132 13.253 12.830 1.00 1.00 N ATOM 382 CA CYS A 26 6.662 14.131 11.772 1.00 1.00 C ATOM 383 C CYS A 26 7.310 15.504 11.964 1.00 1.00 C ATOM 384 O CYS A 26 7.342 16.064 13.058 1.00 1.00 O ATOM 385 CB CYS A 26 5.135 14.220 11.746 1.00 1.00 C ATOM 386 SG CYS A 26 4.416 14.625 10.113 1.00 1.00 S ATOM 0 H CYS A 26 6.393 12.813 13.379 1.00 1.00 H new ATOM 0 HA CYS A 26 6.953 13.725 10.803 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.724 13.268 12.082 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.817 14.976 12.464 1.00 1.00 H new ATOM 0 HG CYS A 26 3.276 15.228 10.278 1.00 1.00 H new ATOM 391 N PRO A 27 7.834 16.041 10.859 1.00 1.00 N ATOM 392 CA PRO A 27 8.492 17.328 10.811 1.00 1.00 C ATOM 393 C PRO A 27 7.461 18.436 10.976 1.00 1.00 C ATOM 394 O PRO A 27 7.843 19.605 10.997 1.00 1.00 O ATOM 395 CB PRO A 27 9.141 17.385 9.430 1.00 1.00 C ATOM 396 CG PRO A 27 8.178 16.523 8.576 1.00 1.00 C ATOM 397 CD PRO A 27 7.814 15.411 9.557 1.00 1.00 C ATOM 0 HA PRO A 27 9.228 17.458 11.605 1.00 1.00 H new ATOM 0 HB2 PRO A 27 9.212 18.406 9.056 1.00 1.00 H new ATOM 0 HB3 PRO A 27 10.152 16.978 9.439 1.00 1.00 H new ATOM 0 HG2 PRO A 27 7.303 17.086 8.251 1.00 1.00 H new ATOM 0 HG3 PRO A 27 8.660 16.136 7.678 1.00 1.00 H new ATOM 0 HD2 PRO A 27 6.832 14.994 9.335 1.00 1.00 H new ATOM 0 HD3 PRO A 27 8.528 14.589 9.505 1.00 1.00 H new ATOM 405 N VAL A 28 6.196 18.057 11.085 1.00 1.00 N ATOM 406 CA VAL A 28 5.134 19.036 11.244 1.00 1.00 C ATOM 407 C VAL A 28 4.576 18.950 12.666 1.00 1.00 C ATOM 408 O VAL A 28 5.079 19.609 13.575 1.00 1.00 O ATOM 409 CB VAL A 28 4.065 18.828 10.170 1.00 1.00 C ATOM 410 CG1 VAL A 28 2.944 19.859 10.304 1.00 1.00 C ATOM 411 CG2 VAL A 28 4.681 18.867 8.769 1.00 1.00 C ATOM 0 H VAL A 28 5.883 17.086 11.066 1.00 1.00 H new ATOM 0 HA VAL A 28 5.522 20.045 11.107 1.00 1.00 H new ATOM 0 HB VAL A 28 3.630 17.840 10.318 1.00 1.00 H new ATOM 0 HG11 VAL A 28 2.198 19.688 9.528 1.00 1.00 H new ATOM 0 HG12 VAL A 28 2.477 19.763 11.284 1.00 1.00 H new ATOM 0 HG13 VAL A 28 3.357 20.862 10.195 1.00 1.00 H new ATOM 0 HG21 VAL A 28 3.900 18.717 8.024 1.00 1.00 H new ATOM 0 HG22 VAL A 28 5.156 19.835 8.607 1.00 1.00 H new ATOM 0 HG23 VAL A 28 5.427 18.077 8.677 1.00 1.00 H new ATOM 421 N CYS A 29 3.544 18.132 12.815 1.00 1.00 N ATOM 422 CA CYS A 29 2.913 17.952 14.111 1.00 1.00 C ATOM 423 C CYS A 29 4.006 17.663 15.142 1.00 1.00 C ATOM 424 O CYS A 29 4.044 18.285 16.202 1.00 1.00 O ATOM 425 CB CYS A 29 1.855 16.847 14.075 1.00 1.00 C ATOM 426 SG CYS A 29 2.453 15.231 13.460 1.00 1.00 S ATOM 0 H CYS A 29 3.129 17.587 12.059 1.00 1.00 H new ATOM 0 HA CYS A 29 2.384 18.863 14.391 1.00 1.00 H new ATOM 0 HB2 CYS A 29 1.456 16.712 15.081 1.00 1.00 H new ATOM 0 HB3 CYS A 29 1.028 17.176 13.446 1.00 1.00 H new ATOM 0 HG CYS A 29 1.647 14.291 13.856 1.00 1.00 H new ATOM 431 N GLY A 30 4.867 16.718 14.794 1.00 1.00 N ATOM 432 CA GLY A 30 5.959 16.339 15.676 1.00 1.00 C ATOM 433 C GLY A 30 5.709 14.963 16.296 1.00 1.00 C ATOM 434 O GLY A 30 6.604 14.382 16.907 1.00 1.00 O ATOM 0 H GLY A 30 4.831 16.204 13.914 1.00 1.00 H new ATOM 0 HA2 GLY A 30 6.895 16.326 15.117 1.00 1.00 H new ATOM 0 HA3 GLY A 30 6.069 17.083 16.465 1.00 1.00 H new ATOM 438 N ALA A 31 4.488 14.482 16.118 1.00 1.00 N ATOM 439 CA ALA A 31 4.109 13.184 16.653 1.00 1.00 C ATOM 440 C ALA A 31 5.133 12.137 16.211 1.00 1.00 C ATOM 441 O ALA A 31 5.937 12.389 15.315 1.00 1.00 O ATOM 442 CB ALA A 31 2.689 12.839 16.198 1.00 1.00 C ATOM 0 H ALA A 31 3.748 14.967 15.611 1.00 1.00 H new ATOM 0 HA ALA A 31 4.106 13.204 17.743 1.00 1.00 H new ATOM 0 HB1 ALA A 31 2.405 11.866 16.599 1.00 1.00 H new ATOM 0 HB2 ALA A 31 1.996 13.598 16.561 1.00 1.00 H new ATOM 0 HB3 ALA A 31 2.654 12.807 15.109 1.00 1.00 H new ATOM 448 N SER A 32 5.072 10.984 16.862 1.00 1.00 N ATOM 449 CA SER A 32 5.984 9.898 16.549 1.00 1.00 C ATOM 450 C SER A 32 5.603 9.264 15.208 1.00 1.00 C ATOM 451 O SER A 32 4.623 9.669 14.584 1.00 1.00 O ATOM 452 CB SER A 32 5.983 8.841 17.654 1.00 1.00 C ATOM 453 OG SER A 32 4.970 7.859 17.454 1.00 1.00 O ATOM 0 H SER A 32 4.404 10.779 17.605 1.00 1.00 H new ATOM 0 HA SER A 32 6.991 10.308 16.477 1.00 1.00 H new ATOM 0 HB2 SER A 32 6.957 8.354 17.690 1.00 1.00 H new ATOM 0 HB3 SER A 32 5.833 9.326 18.619 1.00 1.00 H new ATOM 0 HG SER A 32 4.131 8.300 17.205 1.00 1.00 H new ATOM 459 N LYS A 33 6.397 8.283 14.807 1.00 1.00 N ATOM 460 CA LYS A 33 6.155 7.590 13.554 1.00 1.00 C ATOM 461 C LYS A 33 4.919 6.699 13.699 1.00 1.00 C ATOM 462 O LYS A 33 4.357 6.244 12.704 1.00 1.00 O ATOM 463 CB LYS A 33 7.408 6.834 13.108 1.00 1.00 C ATOM 464 CG LYS A 33 7.319 5.354 13.485 1.00 1.00 C ATOM 465 CD LYS A 33 8.576 4.600 13.044 1.00 1.00 C ATOM 466 CE LYS A 33 8.561 3.161 13.564 1.00 1.00 C ATOM 467 NZ LYS A 33 9.542 2.995 14.660 1.00 1.00 N ATOM 0 H LYS A 33 7.209 7.951 15.328 1.00 1.00 H new ATOM 0 HA LYS A 33 5.942 8.305 12.759 1.00 1.00 H new ATOM 0 HB2 LYS A 33 7.531 6.931 12.029 1.00 1.00 H new ATOM 0 HB3 LYS A 33 8.289 7.278 13.571 1.00 1.00 H new ATOM 0 HG2 LYS A 33 7.191 5.257 14.563 1.00 1.00 H new ATOM 0 HG3 LYS A 33 6.441 4.908 13.018 1.00 1.00 H new ATOM 0 HD2 LYS A 33 8.640 4.597 11.956 1.00 1.00 H new ATOM 0 HD3 LYS A 33 9.462 5.115 13.414 1.00 1.00 H new ATOM 0 HE2 LYS A 33 7.563 2.907 13.920 1.00 1.00 H new ATOM 0 HE3 LYS A 33 8.794 2.472 12.752 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 10.372 2.477 14.307 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 9.838 3.930 15.005 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 9.106 2.461 15.439 1.00 1.00 H new ATOM 480 N ASP A 34 4.532 6.477 14.946 1.00 1.00 N ATOM 481 CA ASP A 34 3.373 5.649 15.234 1.00 1.00 C ATOM 482 C ASP A 34 2.102 6.404 14.840 1.00 1.00 C ATOM 483 O ASP A 34 1.031 5.809 14.731 1.00 1.00 O ATOM 484 CB ASP A 34 3.287 5.323 16.726 1.00 1.00 C ATOM 485 CG ASP A 34 2.805 6.474 17.612 1.00 1.00 C ATOM 486 OD1 ASP A 34 2.491 7.569 17.122 1.00 1.00 O ATOM 487 OD2 ASP A 34 2.757 6.207 18.874 1.00 1.00 O ATOM 0 H ASP A 34 5.000 6.856 15.769 1.00 1.00 H new ATOM 0 HA ASP A 34 3.470 4.723 14.668 1.00 1.00 H new ATOM 0 HB2 ASP A 34 2.615 4.475 16.859 1.00 1.00 H new ATOM 0 HB3 ASP A 34 4.271 5.006 17.071 1.00 1.00 H new ATOM 493 N ALA A 35 2.262 7.703 14.635 1.00 1.00 N ATOM 494 CA ALA A 35 1.141 8.545 14.255 1.00 1.00 C ATOM 495 C ALA A 35 0.812 8.314 12.780 1.00 1.00 C ATOM 496 O ALA A 35 -0.203 8.799 12.282 1.00 1.00 O ATOM 497 CB ALA A 35 1.476 10.007 14.557 1.00 1.00 C ATOM 0 H ALA A 35 3.152 8.193 14.725 1.00 1.00 H new ATOM 0 HA ALA A 35 0.254 8.288 14.834 1.00 1.00 H new ATOM 0 HB1 ALA A 35 0.635 10.639 14.272 1.00 1.00 H new ATOM 0 HB2 ALA A 35 1.672 10.123 15.623 1.00 1.00 H new ATOM 0 HB3 ALA A 35 2.360 10.302 13.991 1.00 1.00 H new ATOM 503 N PHE A 36 1.690 7.572 12.119 1.00 1.00 N ATOM 504 CA PHE A 36 1.506 7.271 10.711 1.00 1.00 C ATOM 505 C PHE A 36 0.874 5.890 10.523 1.00 1.00 C ATOM 506 O PHE A 36 1.184 4.956 11.262 1.00 1.00 O ATOM 507 CB PHE A 36 2.894 7.276 10.066 1.00 1.00 C ATOM 508 CG PHE A 36 3.518 8.668 9.943 1.00 1.00 C ATOM 509 CD1 PHE A 36 3.738 9.415 11.058 1.00 1.00 C ATOM 510 CD2 PHE A 36 3.850 9.158 8.720 1.00 1.00 C ATOM 511 CE1 PHE A 36 4.317 10.707 10.944 1.00 1.00 C ATOM 512 CE2 PHE A 36 4.429 10.450 8.604 1.00 1.00 C ATOM 513 CZ PHE A 36 4.650 11.196 9.720 1.00 1.00 C ATOM 0 H PHE A 36 2.531 7.171 12.534 1.00 1.00 H new ATOM 0 HA PHE A 36 0.844 8.009 10.257 1.00 1.00 H new ATOM 0 HB2 PHE A 36 3.558 6.642 10.653 1.00 1.00 H new ATOM 0 HB3 PHE A 36 2.824 6.832 9.073 1.00 1.00 H new ATOM 0 HD1 PHE A 36 3.473 9.026 12.030 1.00 1.00 H new ATOM 0 HD2 PHE A 36 3.674 8.565 7.835 1.00 1.00 H new ATOM 0 HE1 PHE A 36 4.493 11.300 11.829 1.00 1.00 H new ATOM 0 HE2 PHE A 36 4.693 10.839 7.632 1.00 1.00 H new ATOM 0 HZ PHE A 36 5.091 12.178 9.633 1.00 1.00 H new ATOM 523 N GLU A 37 0.001 5.803 9.531 1.00 1.00 N ATOM 524 CA GLU A 37 -0.675 4.552 9.236 1.00 1.00 C ATOM 525 C GLU A 37 -0.275 4.043 7.850 1.00 1.00 C ATOM 526 O GLU A 37 -0.554 4.692 6.843 1.00 1.00 O ATOM 527 CB GLU A 37 -2.194 4.710 9.344 1.00 1.00 C ATOM 528 CG GLU A 37 -2.881 3.348 9.460 1.00 1.00 C ATOM 529 CD GLU A 37 -4.018 3.393 10.483 1.00 1.00 C ATOM 530 OE1 GLU A 37 -3.937 4.141 11.468 1.00 1.00 O ATOM 531 OE2 GLU A 37 -5.014 2.615 10.225 1.00 1.00 O ATOM 0 H GLU A 37 -0.254 6.579 8.921 1.00 1.00 H new ATOM 0 HA GLU A 37 -0.365 3.813 9.975 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -2.439 5.320 10.214 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -2.571 5.238 8.468 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -3.273 3.051 8.488 1.00 1.00 H new ATOM 0 HG3 GLU A 37 -2.152 2.593 9.754 1.00 1.00 H new ATOM 539 N LYS A 38 0.373 2.888 7.842 1.00 1.00 N ATOM 540 CA LYS A 38 0.816 2.286 6.597 1.00 1.00 C ATOM 541 C LYS A 38 -0.385 2.117 5.663 1.00 1.00 C ATOM 542 O LYS A 38 -1.400 1.540 6.049 1.00 1.00 O ATOM 543 CB LYS A 38 1.571 0.984 6.869 1.00 1.00 C ATOM 544 CG LYS A 38 2.364 0.542 5.637 1.00 1.00 C ATOM 545 CD LYS A 38 1.497 -0.301 4.700 1.00 1.00 C ATOM 546 CE LYS A 38 1.926 -1.769 4.728 1.00 1.00 C ATOM 547 NZ LYS A 38 0.782 -2.650 4.405 1.00 1.00 N ATOM 0 H LYS A 38 0.602 2.352 8.679 1.00 1.00 H new ATOM 0 HA LYS A 38 1.527 2.939 6.090 1.00 1.00 H new ATOM 0 HB2 LYS A 38 2.248 1.122 7.712 1.00 1.00 H new ATOM 0 HB3 LYS A 38 0.866 0.203 7.151 1.00 1.00 H new ATOM 0 HG2 LYS A 38 2.735 1.418 5.105 1.00 1.00 H new ATOM 0 HG3 LYS A 38 3.235 -0.034 5.948 1.00 1.00 H new ATOM 0 HD2 LYS A 38 0.451 -0.219 4.995 1.00 1.00 H new ATOM 0 HD3 LYS A 38 1.573 0.084 3.683 1.00 1.00 H new ATOM 0 HE2 LYS A 38 2.732 -1.932 4.012 1.00 1.00 H new ATOM 0 HE3 LYS A 38 2.319 -2.020 5.713 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 1.091 -3.643 4.428 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 0.025 -2.506 5.104 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 0.425 -2.421 3.456 1.00 1.00 H new ATOM 560 N GLN A 39 -0.229 2.631 4.452 1.00 1.00 N ATOM 561 CA GLN A 39 -1.288 2.544 3.460 1.00 1.00 C ATOM 562 C GLN A 39 -0.705 2.185 2.092 1.00 1.00 C ATOM 563 O GLN A 39 -0.116 1.118 1.925 1.00 1.00 O ATOM 564 CB GLN A 39 -2.083 3.850 3.392 1.00 1.00 C ATOM 565 CG GLN A 39 -3.587 3.574 3.355 1.00 1.00 C ATOM 566 CD GLN A 39 -4.306 4.304 4.490 1.00 1.00 C ATOM 567 OE1 GLN A 39 -4.754 3.711 5.459 1.00 1.00 O ATOM 568 NE2 GLN A 39 -4.394 5.620 4.319 1.00 1.00 N ATOM 0 H GLN A 39 0.614 3.109 4.135 1.00 1.00 H new ATOM 0 HA GLN A 39 -1.976 1.753 3.759 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -1.845 4.471 4.256 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -1.791 4.412 2.505 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -3.995 3.893 2.396 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -3.766 2.502 3.437 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -3.998 6.054 3.485 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -4.858 6.196 5.022 1.00 1.00 H new TER 577 GLN A 39