USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 268 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 GLU N :NH3+ 157:sc= 1.16 (180deg=0.811) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.038 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -170:sc= 0.136 (180deg=0.0566) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 163:sc= 0.934 USER MOD Single : A 20 TYR OH : rot -16:sc= 0.224 USER MOD Single : A 21 SER OG : rot 180:sc= 0.026 USER MOD Single : A 22 ASN : amide:sc= -0.548 K(o=-0.55,f=-6.6!) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.0401 X(o=-0.04,f=0.0026) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -19.395 8.177 -3.258 1.00 25.00 N ATOM 2 CA GLU A 1 -18.874 6.980 -3.988 1.00 25.00 C ATOM 3 C GLU A 1 -19.325 5.724 -3.280 1.00 25.00 C ATOM 4 O GLU A 1 -19.387 5.727 -2.066 1.00 25.00 O ATOM 5 CB GLU A 1 -17.333 6.990 -4.030 1.00 25.00 C ATOM 6 CG GLU A 1 -16.690 7.967 -5.041 1.00 25.00 C ATOM 7 CD GLU A 1 -16.579 9.370 -4.505 1.00 25.00 C ATOM 8 OE1 GLU A 1 -17.532 10.035 -4.207 1.00 25.00 O ATOM 9 OE2 GLU A 1 -15.360 9.785 -4.375 1.00 25.00 O ATOM 0 H1 GLU A 1 -18.802 9.003 -3.478 1.00 25.00 H new ATOM 0 H2 GLU A 1 -20.374 8.365 -3.554 1.00 25.00 H new ATOM 0 H3 GLU A 1 -19.371 7.997 -2.234 1.00 25.00 H new ATOM 0 HA GLU A 1 -19.261 7.007 -5.007 1.00 25.00 H new ATOM 0 HB2 GLU A 1 -16.964 7.234 -3.034 1.00 25.00 H new ATOM 0 HB3 GLU A 1 -16.989 5.982 -4.260 1.00 25.00 H new ATOM 0 HG2 GLU A 1 -15.697 7.605 -5.308 1.00 25.00 H new ATOM 0 HG3 GLU A 1 -17.282 7.978 -5.956 1.00 25.00 H new ATOM 18 N ALA A 2 -19.667 4.669 -4.013 1.00 25.00 N ATOM 19 CA ALA A 2 -20.122 3.429 -3.375 1.00 25.00 C ATOM 20 C ALA A 2 -18.944 2.725 -2.689 1.00 25.00 C ATOM 21 O ALA A 2 -19.075 2.189 -1.598 1.00 25.00 O ATOM 22 CB ALA A 2 -20.765 2.505 -4.422 1.00 25.00 C ATOM 0 H ALA A 2 -19.640 4.642 -5.032 1.00 25.00 H new ATOM 0 HA ALA A 2 -20.868 3.672 -2.618 1.00 25.00 H new ATOM 0 HB1 ALA A 2 -21.100 1.587 -3.940 1.00 25.00 H new ATOM 0 HB2 ALA A 2 -21.618 3.008 -4.877 1.00 25.00 H new ATOM 0 HB3 ALA A 2 -20.033 2.264 -5.193 1.00 25.00 H new ATOM 28 N ALA A 3 -17.797 2.751 -3.351 1.00 25.00 N ATOM 29 CA ALA A 3 -16.565 2.172 -2.838 1.00 25.00 C ATOM 30 C ALA A 3 -15.458 2.871 -3.613 1.00 25.00 C ATOM 31 O ALA A 3 -15.734 3.476 -4.653 1.00 25.00 O ATOM 32 CB ALA A 3 -16.533 0.653 -3.097 1.00 25.00 C ATOM 0 H ALA A 3 -17.695 3.180 -4.271 1.00 25.00 H new ATOM 0 HA ALA A 3 -16.462 2.306 -1.761 1.00 25.00 H new ATOM 0 HB1 ALA A 3 -15.604 0.237 -2.707 1.00 25.00 H new ATOM 0 HB2 ALA A 3 -17.380 0.181 -2.599 1.00 25.00 H new ATOM 0 HB3 ALA A 3 -16.592 0.465 -4.169 1.00 25.00 H new ATOM 38 N VAL A 4 -14.226 2.776 -3.127 1.00 25.00 N ATOM 39 CA VAL A 4 -13.063 3.334 -3.837 1.00 25.00 C ATOM 40 C VAL A 4 -11.861 2.395 -3.808 1.00 25.00 C ATOM 41 O VAL A 4 -11.088 2.326 -4.753 1.00 25.00 O ATOM 42 CB VAL A 4 -12.629 4.737 -3.270 1.00 25.00 C ATOM 43 CG1 VAL A 4 -13.626 5.823 -3.694 1.00 25.00 C ATOM 44 CG2 VAL A 4 -12.515 4.726 -1.725 1.00 25.00 C ATOM 0 H VAL A 4 -13.998 2.319 -2.244 1.00 25.00 H new ATOM 0 HA VAL A 4 -13.391 3.458 -4.869 1.00 25.00 H new ATOM 0 HB VAL A 4 -11.646 4.957 -3.686 1.00 25.00 H new ATOM 0 HG11 VAL A 4 -13.309 6.785 -3.292 1.00 25.00 H new ATOM 0 HG12 VAL A 4 -13.663 5.878 -4.782 1.00 25.00 H new ATOM 0 HG13 VAL A 4 -14.616 5.578 -3.309 1.00 25.00 H new ATOM 0 HG21 VAL A 4 -12.213 5.713 -1.375 1.00 25.00 H new ATOM 0 HG22 VAL A 4 -13.481 4.467 -1.291 1.00 25.00 H new ATOM 0 HG23 VAL A 4 -11.771 3.990 -1.420 1.00 25.00 H new ATOM 54 N CYS A 5 -11.720 1.680 -2.709 1.00 25.00 N ATOM 55 CA CYS A 5 -10.618 0.746 -2.510 1.00 25.00 C ATOM 56 C CYS A 5 -11.072 -0.706 -2.459 1.00 25.00 C ATOM 57 O CYS A 5 -12.216 -0.996 -2.117 1.00 25.00 O ATOM 58 CB CYS A 5 -9.895 1.085 -1.212 1.00 25.00 C ATOM 59 SG CYS A 5 -9.059 2.702 -1.271 1.00 25.00 S ATOM 0 H CYS A 5 -12.368 1.728 -1.922 1.00 25.00 H new ATOM 0 HA CYS A 5 -9.954 0.850 -3.368 1.00 25.00 H new ATOM 0 HB2 CYS A 5 -10.612 1.081 -0.391 1.00 25.00 H new ATOM 0 HB3 CYS A 5 -9.160 0.309 -0.997 1.00 25.00 H new ATOM 64 N THR A 6 -10.138 -1.608 -2.715 1.00 25.00 N ATOM 65 CA THR A 6 -10.356 -3.037 -2.558 1.00 25.00 C ATOM 66 C THR A 6 -9.976 -3.423 -1.126 1.00 25.00 C ATOM 67 O THR A 6 -9.175 -2.739 -0.486 1.00 25.00 O ATOM 68 CB THR A 6 -9.456 -3.809 -3.536 1.00 25.00 C ATOM 69 OG1 THR A 6 -8.120 -3.304 -3.444 1.00 25.00 O ATOM 70 CG2 THR A 6 -9.927 -3.631 -4.969 1.00 25.00 C ATOM 0 H THR A 6 -9.201 -1.368 -3.040 1.00 25.00 H new ATOM 0 HA THR A 6 -11.399 -3.279 -2.761 1.00 25.00 H new ATOM 0 HB THR A 6 -9.497 -4.866 -3.272 1.00 25.00 H new ATOM 0 HG1 THR A 6 -7.541 -3.794 -4.065 1.00 25.00 H new ATOM 0 HG21 THR A 6 -9.272 -4.188 -5.639 1.00 25.00 H new ATOM 0 HG22 THR A 6 -10.947 -4.004 -5.066 1.00 25.00 H new ATOM 0 HG23 THR A 6 -9.901 -2.574 -5.232 1.00 25.00 H new ATOM 78 N THR A 7 -10.533 -4.520 -0.628 1.00 25.00 N ATOM 79 CA THR A 7 -10.255 -4.985 0.741 1.00 25.00 C ATOM 80 C THR A 7 -9.292 -6.149 0.725 1.00 25.00 C ATOM 81 O THR A 7 -9.012 -6.803 1.722 1.00 25.00 O ATOM 82 CB THR A 7 -11.555 -5.421 1.437 1.00 25.00 C ATOM 83 OG1 THR A 7 -12.217 -6.388 0.618 1.00 25.00 O ATOM 84 CG2 THR A 7 -12.498 -4.239 1.623 1.00 25.00 C ATOM 0 H THR A 7 -11.183 -5.111 -1.147 1.00 25.00 H new ATOM 0 HA THR A 7 -9.809 -4.155 1.289 1.00 25.00 H new ATOM 0 HB THR A 7 -11.300 -5.835 2.413 1.00 25.00 H new ATOM 0 HG1 THR A 7 -13.047 -6.673 1.055 1.00 25.00 H new ATOM 0 HG21 THR A 7 -13.409 -4.575 2.117 1.00 25.00 H new ATOM 0 HG22 THR A 7 -12.012 -3.479 2.235 1.00 25.00 H new ATOM 0 HG23 THR A 7 -12.748 -3.816 0.650 1.00 25.00 H new ATOM 92 N GLU A 8 -8.808 -6.383 -0.467 1.00 25.00 N ATOM 93 CA GLU A 8 -7.900 -7.476 -0.775 1.00 25.00 C ATOM 94 C GLU A 8 -6.483 -7.218 -0.305 1.00 25.00 C ATOM 95 O GLU A 8 -5.950 -6.119 -0.471 1.00 25.00 O ATOM 96 CB GLU A 8 -7.907 -7.766 -2.268 1.00 25.00 C ATOM 97 CG GLU A 8 -9.051 -8.681 -2.670 1.00 25.00 C ATOM 98 CD GLU A 8 -10.401 -8.028 -2.517 1.00 25.00 C ATOM 99 OE1 GLU A 8 -10.652 -6.901 -2.860 1.00 25.00 O ATOM 100 OE2 GLU A 8 -11.263 -8.775 -1.924 1.00 25.00 O ATOM 0 H GLU A 8 -9.036 -5.807 -1.278 1.00 25.00 H new ATOM 0 HA GLU A 8 -8.264 -8.346 -0.228 1.00 25.00 H new ATOM 0 HB2 GLU A 8 -7.984 -6.828 -2.818 1.00 25.00 H new ATOM 0 HB3 GLU A 8 -6.960 -8.225 -2.552 1.00 25.00 H new ATOM 0 HG2 GLU A 8 -8.917 -8.989 -3.707 1.00 25.00 H new ATOM 0 HG3 GLU A 8 -9.018 -9.585 -2.062 1.00 25.00 H new ATOM 107 N TRP A 9 -5.901 -8.237 0.310 1.00 25.00 N ATOM 108 CA TRP A 9 -4.506 -8.200 0.754 1.00 25.00 C ATOM 109 C TRP A 9 -3.643 -7.939 -0.475 1.00 25.00 C ATOM 110 O TRP A 9 -3.558 -8.767 -1.378 1.00 25.00 O ATOM 111 CB TRP A 9 -4.132 -9.538 1.414 1.00 25.00 C ATOM 112 CG TRP A 9 -2.646 -9.743 1.662 1.00 25.00 C ATOM 113 CD1 TRP A 9 -1.822 -10.632 1.038 1.00 25.00 C ATOM 114 CD2 TRP A 9 -1.802 -9.052 2.608 1.00 25.00 C ATOM 115 NE1 TRP A 9 -0.555 -10.580 1.528 1.00 25.00 N ATOM 116 CE2 TRP A 9 -0.492 -9.615 2.493 1.00 25.00 C ATOM 117 CE3 TRP A 9 -2.008 -8.005 3.526 1.00 25.00 C ATOM 118 CZ2 TRP A 9 0.599 -9.158 3.259 1.00 25.00 C ATOM 119 CZ3 TRP A 9 -0.911 -7.540 4.296 1.00 25.00 C ATOM 120 CH2 TRP A 9 0.381 -8.127 4.153 1.00 25.00 C ATOM 0 H TRP A 9 -6.378 -9.114 0.518 1.00 25.00 H new ATOM 0 HA TRP A 9 -4.350 -7.414 1.493 1.00 25.00 H new ATOM 0 HB2 TRP A 9 -4.657 -9.615 2.366 1.00 25.00 H new ATOM 0 HB3 TRP A 9 -4.495 -10.350 0.784 1.00 25.00 H new ATOM 0 HD1 TRP A 9 -2.138 -11.298 0.249 1.00 25.00 H new ATOM 0 HE1 TRP A 9 0.222 -11.166 1.224 1.00 25.00 H new ATOM 0 HE3 TRP A 9 -2.986 -7.562 3.642 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 1.578 -9.601 3.150 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 -1.056 -6.732 4.998 1.00 25.00 H new ATOM 0 HH2 TRP A 9 1.201 -7.760 4.752 1.00 25.00 H new ATOM 131 N ASP A 10 -3.070 -6.748 -0.530 1.00 25.00 N ATOM 132 CA ASP A 10 -2.275 -6.318 -1.673 1.00 25.00 C ATOM 133 C ASP A 10 -1.044 -5.597 -1.141 1.00 25.00 C ATOM 134 O ASP A 10 -0.963 -4.365 -1.200 1.00 25.00 O ATOM 135 CB ASP A 10 -3.110 -5.362 -2.535 1.00 25.00 C ATOM 136 CG ASP A 10 -2.376 -4.891 -3.757 1.00 25.00 C ATOM 137 OD1 ASP A 10 -1.486 -5.718 -4.184 1.00 25.00 O ATOM 138 OD2 ASP A 10 -2.586 -3.839 -4.291 1.00 25.00 O ATOM 0 H ASP A 10 -3.141 -6.053 0.213 1.00 25.00 H new ATOM 0 HA ASP A 10 -1.976 -7.171 -2.282 1.00 25.00 H new ATOM 0 HB2 ASP A 10 -4.029 -5.863 -2.839 1.00 25.00 H new ATOM 0 HB3 ASP A 10 -3.400 -4.499 -1.936 1.00 25.00 H new ATOM 143 N PRO A 11 -0.084 -6.355 -0.579 1.00 25.00 N ATOM 144 CA PRO A 11 1.030 -5.661 0.064 1.00 25.00 C ATOM 145 C PRO A 11 1.886 -4.892 -0.908 1.00 25.00 C ATOM 146 O PRO A 11 2.239 -5.371 -1.991 1.00 25.00 O ATOM 147 CB PRO A 11 1.809 -6.791 0.740 1.00 25.00 C ATOM 148 CG PRO A 11 1.441 -8.020 -0.021 1.00 25.00 C ATOM 149 CD PRO A 11 0.008 -7.811 -0.392 1.00 25.00 C ATOM 0 HA PRO A 11 0.688 -4.898 0.763 1.00 25.00 H new ATOM 0 HB2 PRO A 11 2.883 -6.609 0.701 1.00 25.00 H new ATOM 0 HB3 PRO A 11 1.539 -6.882 1.792 1.00 25.00 H new ATOM 0 HG2 PRO A 11 2.067 -8.142 -0.905 1.00 25.00 H new ATOM 0 HG3 PRO A 11 1.568 -8.916 0.586 1.00 25.00 H new ATOM 0 HD2 PRO A 11 -0.255 -8.351 -1.302 1.00 25.00 H new ATOM 0 HD3 PRO A 11 -0.665 -8.159 0.391 1.00 25.00 H new ATOM 157 N VAL A 12 2.191 -3.672 -0.511 1.00 25.00 N ATOM 158 CA VAL A 12 3.010 -2.769 -1.297 1.00 25.00 C ATOM 159 C VAL A 12 3.908 -2.052 -0.309 1.00 25.00 C ATOM 160 O VAL A 12 3.610 -2.007 0.886 1.00 25.00 O ATOM 161 CB VAL A 12 2.146 -1.746 -2.085 1.00 25.00 C ATOM 162 CG1 VAL A 12 1.407 -2.433 -3.243 1.00 25.00 C ATOM 163 CG2 VAL A 12 1.141 -1.050 -1.170 1.00 25.00 C ATOM 0 H VAL A 12 1.875 -3.276 0.374 1.00 25.00 H new ATOM 0 HA VAL A 12 3.583 -3.321 -2.042 1.00 25.00 H new ATOM 0 HB VAL A 12 2.821 -0.994 -2.493 1.00 25.00 H new ATOM 0 HG11 VAL A 12 0.809 -1.697 -3.780 1.00 25.00 H new ATOM 0 HG12 VAL A 12 2.132 -2.878 -3.924 1.00 25.00 H new ATOM 0 HG13 VAL A 12 0.755 -3.212 -2.847 1.00 25.00 H new ATOM 0 HG21 VAL A 12 0.551 -0.340 -1.750 1.00 25.00 H new ATOM 0 HG22 VAL A 12 0.479 -1.793 -0.725 1.00 25.00 H new ATOM 0 HG23 VAL A 12 1.674 -0.519 -0.381 1.00 25.00 H new ATOM 173 N CYS A 13 5.004 -1.502 -0.795 1.00 25.00 N ATOM 174 CA CYS A 13 5.968 -0.832 0.060 1.00 25.00 C ATOM 175 C CYS A 13 6.328 0.523 -0.535 1.00 25.00 C ATOM 176 O CYS A 13 6.717 0.632 -1.714 1.00 25.00 O ATOM 177 CB CYS A 13 7.195 -1.718 0.195 1.00 25.00 C ATOM 178 SG CYS A 13 8.502 -1.062 1.272 1.00 25.00 S ATOM 0 H CYS A 13 5.251 -1.506 -1.785 1.00 25.00 H new ATOM 0 HA CYS A 13 5.545 -0.660 1.050 1.00 25.00 H new ATOM 0 HB2 CYS A 13 6.883 -2.689 0.579 1.00 25.00 H new ATOM 0 HB3 CYS A 13 7.613 -1.887 -0.797 1.00 25.00 H new ATOM 183 N GLY A 14 6.146 1.564 0.263 1.00 25.00 N ATOM 184 CA GLY A 14 6.358 2.920 -0.210 1.00 25.00 C ATOM 185 C GLY A 14 7.804 3.366 -0.178 1.00 25.00 C ATOM 186 O GLY A 14 8.685 2.664 0.311 1.00 25.00 O ATOM 0 H GLY A 14 5.853 1.495 1.238 1.00 25.00 H new ATOM 0 HA2 GLY A 14 5.987 2.999 -1.232 1.00 25.00 H new ATOM 0 HA3 GLY A 14 5.765 3.603 0.398 1.00 25.00 H new ATOM 190 N LYS A 15 8.046 4.572 -0.675 1.00 25.00 N ATOM 191 CA LYS A 15 9.387 5.178 -0.673 1.00 25.00 C ATOM 192 C LYS A 15 9.866 5.513 0.737 1.00 25.00 C ATOM 193 O LYS A 15 11.040 5.740 0.957 1.00 25.00 O ATOM 194 CB LYS A 15 9.392 6.442 -1.539 1.00 25.00 C ATOM 195 CG LYS A 15 9.266 6.122 -3.017 1.00 25.00 C ATOM 196 CD LYS A 15 9.374 7.345 -3.904 1.00 25.00 C ATOM 197 CE LYS A 15 9.279 6.938 -5.381 1.00 25.00 C ATOM 198 NZ LYS A 15 10.442 6.069 -5.805 1.00 25.00 N ATOM 0 H LYS A 15 7.326 5.163 -1.091 1.00 25.00 H new ATOM 0 HA LYS A 15 10.077 4.443 -1.088 1.00 25.00 H new ATOM 0 HB2 LYS A 15 8.569 7.091 -1.238 1.00 25.00 H new ATOM 0 HB3 LYS A 15 10.315 6.996 -1.366 1.00 25.00 H new ATOM 0 HG2 LYS A 15 10.043 5.410 -3.295 1.00 25.00 H new ATOM 0 HG3 LYS A 15 8.308 5.635 -3.196 1.00 25.00 H new ATOM 0 HD2 LYS A 15 8.579 8.050 -3.662 1.00 25.00 H new ATOM 0 HD3 LYS A 15 10.320 7.855 -3.720 1.00 25.00 H new ATOM 0 HE2 LYS A 15 8.345 6.402 -5.550 1.00 25.00 H new ATOM 0 HE3 LYS A 15 9.250 7.833 -6.003 1.00 25.00 H new ATOM 0 HZ1 LYS A 15 10.433 5.957 -6.839 1.00 25.00 H new ATOM 0 HZ2 LYS A 15 11.334 6.517 -5.514 1.00 25.00 H new ATOM 0 HZ3 LYS A 15 10.360 5.135 -5.355 1.00 25.00 H new ATOM 212 N ASP A 16 8.951 5.476 1.693 1.00 25.00 N ATOM 213 CA ASP A 16 9.284 5.671 3.107 1.00 25.00 C ATOM 214 C ASP A 16 9.789 4.369 3.738 1.00 25.00 C ATOM 215 O ASP A 16 10.080 4.327 4.930 1.00 25.00 O ATOM 216 CB ASP A 16 8.057 6.164 3.889 1.00 25.00 C ATOM 217 CG ASP A 16 6.948 5.144 3.938 1.00 25.00 C ATOM 218 OD1 ASP A 16 6.861 4.202 3.179 1.00 25.00 O ATOM 219 OD2 ASP A 16 6.071 5.383 4.855 1.00 25.00 O ATOM 0 H ASP A 16 7.960 5.311 1.518 1.00 25.00 H new ATOM 0 HA ASP A 16 10.073 6.421 3.157 1.00 25.00 H new ATOM 0 HB2 ASP A 16 8.357 6.417 4.906 1.00 25.00 H new ATOM 0 HB3 ASP A 16 7.683 7.079 3.430 1.00 25.00 H new ATOM 224 N GLY A 17 9.865 3.306 2.943 1.00 25.00 N ATOM 225 CA GLY A 17 10.360 2.032 3.435 1.00 25.00 C ATOM 226 C GLY A 17 9.363 1.265 4.278 1.00 25.00 C ATOM 227 O GLY A 17 9.759 0.380 5.027 1.00 25.00 O ATOM 0 H GLY A 17 9.591 3.305 1.961 1.00 25.00 H new ATOM 0 HA2 GLY A 17 10.652 1.415 2.585 1.00 25.00 H new ATOM 0 HA3 GLY A 17 11.260 2.207 4.025 1.00 25.00 H new ATOM 231 N LYS A 18 8.084 1.618 4.208 1.00 25.00 N ATOM 232 CA LYS A 18 7.071 0.966 5.044 1.00 25.00 C ATOM 233 C LYS A 18 6.057 0.203 4.219 1.00 25.00 C ATOM 234 O LYS A 18 5.692 0.608 3.112 1.00 25.00 O ATOM 235 CB LYS A 18 6.363 1.993 5.944 1.00 25.00 C ATOM 236 CG LYS A 18 7.322 2.844 6.803 1.00 25.00 C ATOM 237 CD LYS A 18 8.189 1.994 7.746 1.00 25.00 C ATOM 238 CE LYS A 18 9.282 2.827 8.390 1.00 25.00 C ATOM 239 NZ LYS A 18 10.265 1.930 9.096 1.00 25.00 N ATOM 0 H LYS A 18 7.722 2.344 3.589 1.00 25.00 H new ATOM 0 HA LYS A 18 7.592 0.244 5.673 1.00 25.00 H new ATOM 0 HB2 LYS A 18 5.766 2.657 5.319 1.00 25.00 H new ATOM 0 HB3 LYS A 18 5.672 1.467 6.603 1.00 25.00 H new ATOM 0 HG2 LYS A 18 7.969 3.427 6.148 1.00 25.00 H new ATOM 0 HG3 LYS A 18 6.742 3.555 7.392 1.00 25.00 H new ATOM 0 HD2 LYS A 18 7.562 1.552 8.520 1.00 25.00 H new ATOM 0 HD3 LYS A 18 8.636 1.171 7.189 1.00 25.00 H new ATOM 0 HE2 LYS A 18 9.796 3.417 7.631 1.00 25.00 H new ATOM 0 HE3 LYS A 18 8.845 3.530 9.099 1.00 25.00 H new ATOM 0 HZ1 LYS A 18 11.010 2.508 9.534 1.00 25.00 H new ATOM 0 HZ2 LYS A 18 9.772 1.385 9.832 1.00 25.00 H new ATOM 0 HZ3 LYS A 18 10.693 1.276 8.410 1.00 25.00 H new ATOM 253 N THR A 19 5.639 -0.920 4.776 1.00 25.00 N ATOM 254 CA THR A 19 4.677 -1.813 4.151 1.00 25.00 C ATOM 255 C THR A 19 3.259 -1.363 4.446 1.00 25.00 C ATOM 256 O THR A 19 2.909 -1.101 5.593 1.00 25.00 O ATOM 257 CB THR A 19 4.846 -3.236 4.720 1.00 25.00 C ATOM 258 OG1 THR A 19 6.178 -3.677 4.455 1.00 25.00 O ATOM 259 CG2 THR A 19 3.877 -4.219 4.088 1.00 25.00 C ATOM 0 H THR A 19 5.962 -1.242 5.688 1.00 25.00 H new ATOM 0 HA THR A 19 4.854 -1.800 3.076 1.00 25.00 H new ATOM 0 HB THR A 19 4.642 -3.199 5.790 1.00 25.00 H new ATOM 0 HG1 THR A 19 6.390 -4.442 5.030 1.00 25.00 H new ATOM 0 HG21 THR A 19 4.031 -5.209 4.518 1.00 25.00 H new ATOM 0 HG22 THR A 19 2.854 -3.895 4.279 1.00 25.00 H new ATOM 0 HG23 THR A 19 4.050 -4.260 3.013 1.00 25.00 H new ATOM 267 N TYR A 20 2.440 -1.321 3.411 1.00 25.00 N ATOM 268 CA TYR A 20 1.025 -1.029 3.548 1.00 25.00 C ATOM 269 C TYR A 20 0.278 -2.281 3.130 1.00 25.00 C ATOM 270 O TYR A 20 0.694 -2.965 2.197 1.00 25.00 O ATOM 271 CB TYR A 20 0.662 0.173 2.692 1.00 25.00 C ATOM 272 CG TYR A 20 1.282 1.431 3.241 1.00 25.00 C ATOM 273 CD1 TYR A 20 2.587 1.826 2.874 1.00 25.00 C ATOM 274 CD2 TYR A 20 0.582 2.217 4.168 1.00 25.00 C ATOM 275 CE1 TYR A 20 3.179 2.992 3.427 1.00 25.00 C ATOM 276 CE2 TYR A 20 1.166 3.385 4.723 1.00 25.00 C ATOM 277 CZ TYR A 20 2.461 3.759 4.346 1.00 25.00 C ATOM 278 OH TYR A 20 3.030 4.879 4.894 1.00 25.00 O ATOM 0 H TYR A 20 2.738 -1.489 2.450 1.00 25.00 H new ATOM 0 HA TYR A 20 0.758 -0.770 4.573 1.00 25.00 H new ATOM 0 HB2 TYR A 20 1.002 0.012 1.669 1.00 25.00 H new ATOM 0 HB3 TYR A 20 -0.422 0.284 2.654 1.00 25.00 H new ATOM 0 HD1 TYR A 20 3.143 1.233 2.163 1.00 25.00 H new ATOM 0 HD2 TYR A 20 -0.416 1.929 4.464 1.00 25.00 H new ATOM 0 HE1 TYR A 20 4.178 3.284 3.139 1.00 25.00 H new ATOM 0 HE2 TYR A 20 0.614 3.983 5.433 1.00 25.00 H new ATOM 0 HH TYR A 20 3.999 4.860 4.746 1.00 25.00 H new ATOM 288 N SER A 21 -0.769 -2.619 3.871 1.00 25.00 N ATOM 289 CA SER A 21 -1.487 -3.872 3.657 1.00 25.00 C ATOM 290 C SER A 21 -2.119 -3.934 2.277 1.00 25.00 C ATOM 291 O SER A 21 -1.917 -4.896 1.550 1.00 25.00 O ATOM 292 CB SER A 21 -2.561 -4.036 4.731 1.00 25.00 C ATOM 293 OG SER A 21 -3.244 -2.807 4.940 1.00 25.00 O ATOM 0 H SER A 21 -1.141 -2.044 4.626 1.00 25.00 H new ATOM 0 HA SER A 21 -0.767 -4.687 3.725 1.00 25.00 H new ATOM 0 HB2 SER A 21 -3.270 -4.807 4.430 1.00 25.00 H new ATOM 0 HB3 SER A 21 -2.104 -4.369 5.663 1.00 25.00 H new ATOM 0 HG SER A 21 -3.930 -2.927 5.629 1.00 25.00 H new ATOM 299 N ASN A 22 -2.942 -2.952 1.942 1.00 25.00 N ATOM 300 CA ASN A 22 -3.385 -2.754 0.562 1.00 25.00 C ATOM 301 C ASN A 22 -2.751 -1.494 -0.056 1.00 25.00 C ATOM 302 O ASN A 22 -2.231 -0.614 0.653 1.00 25.00 O ATOM 303 CB ASN A 22 -4.919 -2.788 0.431 1.00 25.00 C ATOM 304 CG ASN A 22 -5.605 -1.734 1.250 1.00 25.00 C ATOM 305 OD1 ASN A 22 -4.981 -0.819 1.745 1.00 25.00 O ATOM 306 ND2 ASN A 22 -6.897 -1.839 1.372 1.00 25.00 N ATOM 0 H ASN A 22 -3.320 -2.276 2.606 1.00 25.00 H new ATOM 0 HA ASN A 22 -3.024 -3.600 -0.023 1.00 25.00 H new ATOM 0 HB2 ASN A 22 -5.191 -2.659 -0.617 1.00 25.00 H new ATOM 0 HB3 ASN A 22 -5.282 -3.770 0.736 1.00 25.00 H new ATOM 0 HD21 ASN A 22 -7.418 -1.138 1.898 1.00 25.00 H new ATOM 0 HD22 ASN A 22 -7.388 -2.623 0.942 1.00 25.00 H new ATOM 313 N LEU A 23 -2.914 -1.349 -1.365 1.00 25.00 N ATOM 314 CA LEU A 23 -2.507 -0.135 -2.077 1.00 25.00 C ATOM 315 C LEU A 23 -3.309 1.085 -1.602 1.00 25.00 C ATOM 316 O LEU A 23 -2.849 2.216 -1.697 1.00 25.00 O ATOM 317 CB LEU A 23 -2.709 -0.340 -3.585 1.00 25.00 C ATOM 318 CG LEU A 23 -2.224 0.779 -4.529 1.00 25.00 C ATOM 319 CD1 LEU A 23 -0.705 0.971 -4.463 1.00 25.00 C ATOM 320 CD2 LEU A 23 -2.632 0.439 -5.959 1.00 25.00 C ATOM 0 H LEU A 23 -3.329 -2.063 -1.964 1.00 25.00 H new ATOM 0 HA LEU A 23 -1.455 0.054 -1.866 1.00 25.00 H new ATOM 0 HB2 LEU A 23 -2.203 -1.262 -3.869 1.00 25.00 H new ATOM 0 HB3 LEU A 23 -3.773 -0.492 -3.764 1.00 25.00 H new ATOM 0 HG LEU A 23 -2.688 1.712 -4.209 1.00 25.00 H new ATOM 0 HD11 LEU A 23 -0.409 1.769 -5.144 1.00 25.00 H new ATOM 0 HD12 LEU A 23 -0.416 1.236 -3.446 1.00 25.00 H new ATOM 0 HD13 LEU A 23 -0.208 0.045 -4.752 1.00 25.00 H new ATOM 0 HD21 LEU A 23 -2.292 1.227 -6.631 1.00 25.00 H new ATOM 0 HD22 LEU A 23 -2.179 -0.508 -6.251 1.00 25.00 H new ATOM 0 HD23 LEU A 23 -3.717 0.355 -6.018 1.00 25.00 H new ATOM 332 N CYS A 24 -4.494 0.851 -1.054 1.00 25.00 N ATOM 333 CA CYS A 24 -5.328 1.942 -0.548 1.00 25.00 C ATOM 334 C CYS A 24 -4.621 2.697 0.572 1.00 25.00 C ATOM 335 O CYS A 24 -4.515 3.911 0.524 1.00 25.00 O ATOM 336 CB CYS A 24 -6.652 1.397 -0.022 1.00 25.00 C ATOM 337 SG CYS A 24 -7.884 2.675 0.374 1.00 25.00 S ATOM 0 H CYS A 24 -4.901 -0.078 -0.947 1.00 25.00 H new ATOM 0 HA CYS A 24 -5.515 2.627 -1.375 1.00 25.00 H new ATOM 0 HB2 CYS A 24 -7.074 0.720 -0.765 1.00 25.00 H new ATOM 0 HB3 CYS A 24 -6.458 0.806 0.873 1.00 25.00 H new ATOM 342 N TRP A 25 -4.109 1.988 1.569 1.00 25.00 N ATOM 343 CA TRP A 25 -3.431 2.658 2.674 1.00 25.00 C ATOM 344 C TRP A 25 -2.137 3.320 2.216 1.00 25.00 C ATOM 345 O TRP A 25 -1.757 4.354 2.749 1.00 25.00 O ATOM 346 CB TRP A 25 -3.159 1.688 3.824 1.00 25.00 C ATOM 347 CG TRP A 25 -4.419 1.237 4.509 1.00 25.00 C ATOM 348 CD1 TRP A 25 -4.902 -0.026 4.601 1.00 25.00 C ATOM 349 CD2 TRP A 25 -5.373 2.061 5.211 1.00 25.00 C ATOM 350 NE1 TRP A 25 -6.077 -0.070 5.290 1.00 25.00 N ATOM 351 CE2 TRP A 25 -6.407 1.197 5.681 1.00 25.00 C ATOM 352 CE3 TRP A 25 -5.461 3.441 5.494 1.00 25.00 C ATOM 353 CZ2 TRP A 25 -7.519 1.674 6.405 1.00 25.00 C ATOM 354 CZ3 TRP A 25 -6.579 3.925 6.222 1.00 25.00 C ATOM 355 CH2 TRP A 25 -7.597 3.030 6.670 1.00 25.00 C ATOM 0 H TRP A 25 -4.147 0.971 1.638 1.00 25.00 H new ATOM 0 HA TRP A 25 -4.098 3.440 3.036 1.00 25.00 H new ATOM 0 HB2 TRP A 25 -2.626 0.817 3.442 1.00 25.00 H new ATOM 0 HB3 TRP A 25 -2.505 2.168 4.552 1.00 25.00 H new ATOM 0 HD1 TRP A 25 -4.415 -0.893 4.179 1.00 25.00 H new ATOM 0 HE1 TRP A 25 -6.621 -0.911 5.482 1.00 25.00 H new ATOM 0 HE3 TRP A 25 -4.689 4.119 5.161 1.00 25.00 H new ATOM 0 HZ2 TRP A 25 -8.290 0.998 6.744 1.00 25.00 H new ATOM 0 HZ3 TRP A 25 -6.660 4.980 6.439 1.00 25.00 H new ATOM 0 HH2 TRP A 25 -8.440 3.417 7.224 1.00 25.00 H new ATOM 366 N LEU A 26 -1.504 2.777 1.184 1.00 25.00 N ATOM 367 CA LEU A 26 -0.316 3.421 0.605 1.00 25.00 C ATOM 368 C LEU A 26 -0.724 4.778 0.016 1.00 25.00 C ATOM 369 O LEU A 26 -0.070 5.800 0.252 1.00 25.00 O ATOM 370 CB LEU A 26 0.296 2.500 -0.471 1.00 25.00 C ATOM 371 CG LEU A 26 1.564 2.893 -1.263 1.00 25.00 C ATOM 372 CD1 LEU A 26 1.255 3.863 -2.403 1.00 25.00 C ATOM 373 CD2 LEU A 26 2.646 3.466 -0.375 1.00 25.00 C ATOM 0 H LEU A 26 -1.782 1.906 0.731 1.00 25.00 H new ATOM 0 HA LEU A 26 0.440 3.589 1.372 1.00 25.00 H new ATOM 0 HB2 LEU A 26 0.512 1.549 0.016 1.00 25.00 H new ATOM 0 HB3 LEU A 26 -0.487 2.312 -1.205 1.00 25.00 H new ATOM 0 HG LEU A 26 1.939 1.965 -1.695 1.00 25.00 H new ATOM 0 HD11 LEU A 26 2.176 4.110 -2.930 1.00 25.00 H new ATOM 0 HD12 LEU A 26 0.554 3.398 -3.096 1.00 25.00 H new ATOM 0 HD13 LEU A 26 0.814 4.773 -1.997 1.00 25.00 H new ATOM 0 HD21 LEU A 26 3.514 3.725 -0.981 1.00 25.00 H new ATOM 0 HD22 LEU A 26 2.272 4.360 0.124 1.00 25.00 H new ATOM 0 HD23 LEU A 26 2.933 2.726 0.372 1.00 25.00 H new ATOM 385 N ASN A 27 -1.827 4.788 -0.720 1.00 25.00 N ATOM 386 CA ASN A 27 -2.334 6.012 -1.338 1.00 25.00 C ATOM 387 C ASN A 27 -2.788 7.036 -0.303 1.00 25.00 C ATOM 388 O ASN A 27 -2.482 8.211 -0.433 1.00 25.00 O ATOM 389 CB ASN A 27 -3.505 5.681 -2.268 1.00 25.00 C ATOM 390 CG ASN A 27 -4.106 6.912 -2.894 1.00 25.00 C ATOM 391 OD1 ASN A 27 -5.193 7.325 -2.541 1.00 25.00 O ATOM 392 ND2 ASN A 27 -3.409 7.494 -3.831 1.00 25.00 N ATOM 0 H ASN A 27 -2.392 3.960 -0.906 1.00 25.00 H new ATOM 0 HA ASN A 27 -1.513 6.450 -1.905 1.00 25.00 H new ATOM 0 HB2 ASN A 27 -3.163 5.007 -3.054 1.00 25.00 H new ATOM 0 HB3 ASN A 27 -4.273 5.150 -1.706 1.00 25.00 H new ATOM 0 HD21 ASN A 27 -3.773 8.326 -4.295 1.00 25.00 H new ATOM 0 HD22 ASN A 27 -2.500 7.117 -4.099 1.00 25.00 H new ATOM 399 N GLU A 28 -3.490 6.592 0.733 1.00 25.00 N ATOM 400 CA GLU A 28 -3.963 7.501 1.783 1.00 25.00 C ATOM 401 C GLU A 28 -2.796 8.118 2.551 1.00 25.00 C ATOM 402 O GLU A 28 -2.875 9.252 3.004 1.00 25.00 O ATOM 403 CB GLU A 28 -4.885 6.767 2.767 1.00 25.00 C ATOM 404 CG GLU A 28 -6.215 6.313 2.160 1.00 25.00 C ATOM 405 CD GLU A 28 -6.994 7.448 1.561 1.00 25.00 C ATOM 406 OE1 GLU A 28 -7.358 8.409 2.175 1.00 25.00 O ATOM 407 OE2 GLU A 28 -7.232 7.298 0.308 1.00 25.00 O ATOM 0 H GLU A 28 -3.746 5.615 0.873 1.00 25.00 H new ATOM 0 HA GLU A 28 -4.521 8.298 1.291 1.00 25.00 H new ATOM 0 HB2 GLU A 28 -4.360 5.895 3.158 1.00 25.00 H new ATOM 0 HB3 GLU A 28 -5.090 7.422 3.614 1.00 25.00 H new ATOM 0 HG2 GLU A 28 -6.023 5.564 1.392 1.00 25.00 H new ATOM 0 HG3 GLU A 28 -6.816 5.832 2.931 1.00 25.00 H new ATOM 414 N ALA A 29 -1.705 7.375 2.682 1.00 25.00 N ATOM 415 CA ALA A 29 -0.516 7.878 3.365 1.00 25.00 C ATOM 416 C ALA A 29 0.276 8.843 2.467 1.00 25.00 C ATOM 417 O ALA A 29 1.162 9.553 2.938 1.00 25.00 O ATOM 418 CB ALA A 29 0.354 6.711 3.799 1.00 25.00 C ATOM 0 H ALA A 29 -1.617 6.423 2.326 1.00 25.00 H new ATOM 0 HA ALA A 29 -0.831 8.436 4.246 1.00 25.00 H new ATOM 0 HB1 ALA A 29 1.241 7.088 4.308 1.00 25.00 H new ATOM 0 HB2 ALA A 29 -0.209 6.070 4.477 1.00 25.00 H new ATOM 0 HB3 ALA A 29 0.655 6.136 2.923 1.00 25.00 H new ATOM 424 N GLY A 30 -0.048 8.862 1.180 1.00 25.00 N ATOM 425 CA GLY A 30 0.559 9.811 0.256 1.00 25.00 C ATOM 426 C GLY A 30 1.992 9.497 -0.124 1.00 25.00 C ATOM 427 O GLY A 30 2.713 10.358 -0.625 1.00 25.00 O ATOM 0 H GLY A 30 -0.727 8.232 0.753 1.00 25.00 H new ATOM 0 HA2 GLY A 30 -0.043 9.849 -0.652 1.00 25.00 H new ATOM 0 HA3 GLY A 30 0.525 10.805 0.703 1.00 25.00 H new ATOM 431 N VAL A 31 2.427 8.272 0.116 1.00 25.00 N ATOM 432 CA VAL A 31 3.792 7.890 -0.193 1.00 25.00 C ATOM 433 C VAL A 31 3.838 7.396 -1.619 1.00 25.00 C ATOM 434 O VAL A 31 2.961 6.670 -2.069 1.00 25.00 O ATOM 435 CB VAL A 31 4.321 6.748 0.713 1.00 25.00 C ATOM 436 CG1 VAL A 31 5.827 6.896 0.912 1.00 25.00 C ATOM 437 CG2 VAL A 31 3.614 6.734 2.066 1.00 25.00 C ATOM 0 H VAL A 31 1.858 7.529 0.522 1.00 25.00 H new ATOM 0 HA VAL A 31 4.417 8.768 -0.031 1.00 25.00 H new ATOM 0 HB VAL A 31 4.111 5.801 0.216 1.00 25.00 H new ATOM 0 HG11 VAL A 31 6.191 6.090 1.549 1.00 25.00 H new ATOM 0 HG12 VAL A 31 6.328 6.848 -0.055 1.00 25.00 H new ATOM 0 HG13 VAL A 31 6.039 7.856 1.384 1.00 25.00 H new ATOM 0 HG21 VAL A 31 4.010 5.921 2.675 1.00 25.00 H new ATOM 0 HG22 VAL A 31 3.782 7.683 2.574 1.00 25.00 H new ATOM 0 HG23 VAL A 31 2.544 6.588 1.916 1.00 25.00 H new ATOM 447 N GLY A 32 4.898 7.748 -2.319 1.00 25.00 N ATOM 448 CA GLY A 32 5.099 7.209 -3.645 1.00 25.00 C ATOM 449 C GLY A 32 5.370 5.726 -3.498 1.00 25.00 C ATOM 450 O GLY A 32 6.010 5.304 -2.530 1.00 25.00 O ATOM 0 H GLY A 32 5.620 8.393 -1.998 1.00 25.00 H new ATOM 0 HA2 GLY A 32 4.219 7.378 -4.265 1.00 25.00 H new ATOM 0 HA3 GLY A 32 5.936 7.705 -4.137 1.00 25.00 H new ATOM 454 N LEU A 33 4.897 4.932 -4.440 1.00 25.00 N ATOM 455 CA LEU A 33 5.137 3.493 -4.426 1.00 25.00 C ATOM 456 C LEU A 33 6.602 3.250 -4.783 1.00 25.00 C ATOM 457 O LEU A 33 7.160 3.965 -5.618 1.00 25.00 O ATOM 458 CB LEU A 33 4.229 2.819 -5.467 1.00 25.00 C ATOM 459 CG LEU A 33 4.350 1.293 -5.632 1.00 25.00 C ATOM 460 CD1 LEU A 33 3.991 0.566 -4.349 1.00 25.00 C ATOM 461 CD2 LEU A 33 3.438 0.824 -6.759 1.00 25.00 C ATOM 0 H LEU A 33 4.341 5.257 -5.231 1.00 25.00 H new ATOM 0 HA LEU A 33 4.919 3.078 -3.442 1.00 25.00 H new ATOM 0 HB2 LEU A 33 3.195 3.049 -5.211 1.00 25.00 H new ATOM 0 HB3 LEU A 33 4.427 3.279 -6.435 1.00 25.00 H new ATOM 0 HG LEU A 33 5.387 1.061 -5.874 1.00 25.00 H new ATOM 0 HD11 LEU A 33 4.087 -0.509 -4.501 1.00 25.00 H new ATOM 0 HD12 LEU A 33 4.664 0.881 -3.552 1.00 25.00 H new ATOM 0 HD13 LEU A 33 2.964 0.803 -4.072 1.00 25.00 H new ATOM 0 HD21 LEU A 33 3.526 -0.256 -6.873 1.00 25.00 H new ATOM 0 HD22 LEU A 33 2.405 1.081 -6.522 1.00 25.00 H new ATOM 0 HD23 LEU A 33 3.729 1.312 -7.689 1.00 25.00 H new ATOM 473 N ASP A 34 7.220 2.232 -4.197 1.00 25.00 N ATOM 474 CA ASP A 34 8.562 1.837 -4.623 1.00 25.00 C ATOM 475 C ASP A 34 8.685 0.351 -4.901 1.00 25.00 C ATOM 476 O ASP A 34 9.197 -0.023 -5.944 1.00 25.00 O ATOM 477 CB ASP A 34 9.623 2.258 -3.615 1.00 25.00 C ATOM 478 CG ASP A 34 10.939 2.559 -4.273 1.00 25.00 C ATOM 479 OD1 ASP A 34 11.455 1.552 -4.913 1.00 25.00 O ATOM 480 OD2 ASP A 34 11.452 3.644 -4.253 1.00 25.00 O ATOM 0 H ASP A 34 6.826 1.673 -3.440 1.00 25.00 H new ATOM 0 HA ASP A 34 8.732 2.365 -5.561 1.00 25.00 H new ATOM 0 HB2 ASP A 34 9.279 3.139 -3.074 1.00 25.00 H new ATOM 0 HB3 ASP A 34 9.759 1.465 -2.880 1.00 25.00 H new ATOM 485 N HIS A 35 8.304 -0.496 -3.955 1.00 25.00 N ATOM 486 CA HIS A 35 8.316 -1.940 -4.192 1.00 25.00 C ATOM 487 C HIS A 35 6.899 -2.478 -4.223 1.00 25.00 C ATOM 488 O HIS A 35 6.066 -2.067 -3.420 1.00 25.00 O ATOM 489 CB HIS A 35 9.144 -2.670 -3.136 1.00 25.00 C ATOM 490 CG HIS A 35 10.463 -2.019 -2.860 1.00 25.00 C ATOM 491 ND1 HIS A 35 11.528 -2.007 -3.768 1.00 25.00 N ATOM 492 CD2 HIS A 35 10.923 -1.334 -1.782 1.00 25.00 C ATOM 493 CE1 HIS A 35 12.541 -1.341 -3.226 1.00 25.00 C ATOM 494 NE2 HIS A 35 12.198 -0.935 -2.031 1.00 25.00 N ATOM 0 H HIS A 35 7.986 -0.217 -3.027 1.00 25.00 H new ATOM 0 HA HIS A 35 8.782 -2.119 -5.161 1.00 25.00 H new ATOM 0 HB2 HIS A 35 8.572 -2.723 -2.209 1.00 25.00 H new ATOM 0 HB3 HIS A 35 9.315 -3.695 -3.464 1.00 25.00 H new ATOM 0 HD2 HIS A 35 10.368 -1.139 -0.877 1.00 25.00 H new ATOM 0 HE1 HIS A 35 13.496 -1.163 -3.697 1.00 25.00 H new ATOM 0 HE2 HIS A 35 12.790 -0.406 -1.391 1.00 25.00 H new ATOM 502 N GLU A 36 6.651 -3.446 -5.082 1.00 25.00 N ATOM 503 CA GLU A 36 5.433 -4.228 -5.009 1.00 25.00 C ATOM 504 C GLU A 36 5.810 -5.312 -4.008 1.00 25.00 C ATOM 505 O GLU A 36 6.971 -5.715 -3.966 1.00 25.00 O ATOM 506 CB GLU A 36 5.100 -4.838 -6.373 1.00 25.00 C ATOM 507 CG GLU A 36 4.712 -3.806 -7.445 1.00 25.00 C ATOM 508 CD GLU A 36 5.883 -2.987 -7.925 1.00 25.00 C ATOM 509 OE1 GLU A 36 7.017 -3.384 -7.968 1.00 25.00 O ATOM 510 OE2 GLU A 36 5.565 -1.786 -8.259 1.00 25.00 O ATOM 0 H GLU A 36 7.279 -3.711 -5.841 1.00 25.00 H new ATOM 0 HA GLU A 36 4.554 -3.651 -4.722 1.00 25.00 H new ATOM 0 HB2 GLU A 36 5.961 -5.405 -6.725 1.00 25.00 H new ATOM 0 HB3 GLU A 36 4.280 -5.546 -6.252 1.00 25.00 H new ATOM 0 HG2 GLU A 36 4.265 -4.323 -8.294 1.00 25.00 H new ATOM 0 HG3 GLU A 36 3.951 -3.139 -7.041 1.00 25.00 H new ATOM 517 N GLY A 37 4.874 -5.751 -3.186 1.00 25.00 N ATOM 518 CA GLY A 37 5.191 -6.720 -2.154 1.00 25.00 C ATOM 519 C GLY A 37 5.527 -6.002 -0.866 1.00 25.00 C ATOM 520 O GLY A 37 5.544 -4.773 -0.810 1.00 25.00 O ATOM 0 H GLY A 37 3.898 -5.455 -3.212 1.00 25.00 H new ATOM 0 HA2 GLY A 37 4.345 -7.390 -1.998 1.00 25.00 H new ATOM 0 HA3 GLY A 37 6.033 -7.337 -2.468 1.00 25.00 H new ATOM 524 N GLU A 38 5.759 -6.767 0.186 1.00 25.00 N ATOM 525 CA GLU A 38 6.026 -6.200 1.503 1.00 25.00 C ATOM 526 C GLU A 38 7.522 -5.993 1.735 1.00 25.00 C ATOM 527 O GLU A 38 8.350 -6.699 1.169 1.00 25.00 O ATOM 528 CB GLU A 38 5.444 -7.106 2.605 1.00 25.00 C ATOM 529 CG GLU A 38 5.260 -8.580 2.222 1.00 25.00 C ATOM 530 CD GLU A 38 4.833 -9.428 3.387 1.00 25.00 C ATOM 531 OE1 GLU A 38 3.960 -8.866 4.149 1.00 25.00 O ATOM 532 OE2 GLU A 38 5.238 -10.529 3.590 1.00 25.00 O ATOM 0 H GLU A 38 5.769 -7.787 0.157 1.00 25.00 H new ATOM 0 HA GLU A 38 5.541 -5.225 1.545 1.00 25.00 H new ATOM 0 HB2 GLU A 38 6.097 -7.054 3.476 1.00 25.00 H new ATOM 0 HB3 GLU A 38 4.477 -6.704 2.908 1.00 25.00 H new ATOM 0 HG2 GLU A 38 4.516 -8.656 1.429 1.00 25.00 H new ATOM 0 HG3 GLU A 38 6.196 -8.967 1.819 1.00 25.00 H new ATOM 539 N CYS A 39 7.840 -5.046 2.605 1.00 25.00 N ATOM 540 CA CYS A 39 9.206 -4.794 3.056 1.00 25.00 C ATOM 541 C CYS A 39 9.290 -5.276 4.499 1.00 25.00 C ATOM 542 O CYS A 39 8.259 -5.548 5.127 1.00 25.00 O ATOM 543 CB CYS A 39 9.528 -3.292 3.023 1.00 25.00 C ATOM 544 SG CYS A 39 9.805 -2.604 1.362 1.00 25.00 S ATOM 0 H CYS A 39 7.151 -4.422 3.024 1.00 25.00 H new ATOM 0 HA CYS A 39 9.913 -5.309 2.406 1.00 25.00 H new ATOM 0 HB2 CYS A 39 8.708 -2.749 3.493 1.00 25.00 H new ATOM 0 HB3 CYS A 39 10.417 -3.113 3.628 1.00 25.00 H new ATOM 549 N LEU A 40 10.505 -5.323 5.022 1.00 25.00 N ATOM 550 CA LEU A 40 10.771 -5.677 6.409 1.00 25.00 C ATOM 551 C LEU A 40 11.806 -4.664 6.870 1.00 25.00 C ATOM 552 O LEU A 40 12.649 -4.327 6.009 1.00 25.00 O ATOM 553 CB LEU A 40 11.320 -7.109 6.493 1.00 25.00 C ATOM 554 CG LEU A 40 11.691 -7.622 7.892 1.00 25.00 C ATOM 555 CD1 LEU A 40 10.475 -7.656 8.818 1.00 25.00 C ATOM 556 CD2 LEU A 40 12.284 -9.023 7.766 1.00 25.00 C ATOM 557 OXT LEU A 40 11.705 -4.145 7.997 1.00 25.00 O ATOM 0 H LEU A 40 11.348 -5.113 4.487 1.00 25.00 H new ATOM 0 HA LEU A 40 9.876 -5.653 7.031 1.00 25.00 H new ATOM 0 HB2 LEU A 40 10.577 -7.784 6.068 1.00 25.00 H new ATOM 0 HB3 LEU A 40 12.206 -7.172 5.861 1.00 25.00 H new ATOM 0 HG LEU A 40 12.421 -6.940 8.329 1.00 25.00 H new ATOM 0 HD11 LEU A 40 10.775 -8.024 9.799 1.00 25.00 H new ATOM 0 HD12 LEU A 40 10.065 -6.651 8.917 1.00 25.00 H new ATOM 0 HD13 LEU A 40 9.717 -8.317 8.399 1.00 25.00 H new ATOM 0 HD21 LEU A 40 12.551 -9.396 8.755 1.00 25.00 H new ATOM 0 HD22 LEU A 40 11.550 -9.689 7.313 1.00 25.00 H new ATOM 0 HD23 LEU A 40 13.175 -8.986 7.140 1.00 25.00 H new TER 569 LEU A 40