USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 342 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 VAL N :NH3+ -163:sc= -1.41 (180deg=-2.33) USER MOD Single : A 5 ASN : amide:sc= -0.0241 X(o=-0.024,f=-0.26) USER MOD Single : A 7 SER OG : rot 110:sc= -0.0832 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0711 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= -0.0642 USER MOD Single : A 17 GLN : amide:sc= -0.915 K(o=-0.91,f=-3.2!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0979 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 180:sc= -0.118 USER MOD Single : A 33 CYS SG : rot -78:sc= 0.44 USER MOD Single : A 35 SER OG : rot 180:sc=0.000555 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.0089) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 HIS : no HD1:sc= -0.0459 X(o=-0.046,f=-0.014) USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.094) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.347 USER MOD Single : A 52 GLN : amide:sc= -0.0374 X(o=-0.037,f=0) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.946 -3.031 -2.884 1.00 0.00 N ATOM 2 CA VAL A 1 -15.653 -3.532 -1.676 1.00 0.00 C ATOM 3 C VAL A 1 -15.257 -2.730 -0.438 1.00 0.00 C ATOM 4 O VAL A 1 -14.086 -2.707 -0.058 1.00 0.00 O ATOM 5 CB VAL A 1 -15.353 -5.023 -1.420 1.00 0.00 C ATOM 6 CG1 VAL A 1 -16.591 -5.734 -0.894 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.845 -5.696 -2.686 1.00 0.00 C ATOM 0 H1 VAL A 1 -15.427 -3.380 -3.737 1.00 0.00 H new ATOM 0 H2 VAL A 1 -14.952 -1.991 -2.883 1.00 0.00 H new ATOM 0 H3 VAL A 1 -13.963 -3.372 -2.877 1.00 0.00 H new ATOM 0 HA VAL A 1 -16.720 -3.412 -1.864 1.00 0.00 H new ATOM 0 HB VAL A 1 -14.571 -5.089 -0.663 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -16.360 -6.785 -0.719 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -16.907 -5.271 0.041 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -17.394 -5.656 -1.627 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.640 -6.747 -2.482 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -15.601 -5.619 -3.468 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -13.930 -5.205 -3.017 1.00 0.00 H new ATOM 17 N PRO A 2 -16.230 -2.056 0.206 1.00 0.00 N ATOM 18 CA PRO A 2 -15.973 -1.247 1.405 1.00 0.00 C ATOM 19 C PRO A 2 -15.214 -2.011 2.487 1.00 0.00 C ATOM 20 O PRO A 2 -15.022 -3.224 2.390 1.00 0.00 O ATOM 21 CB PRO A 2 -17.377 -0.886 1.897 1.00 0.00 C ATOM 22 CG PRO A 2 -18.230 -0.935 0.677 1.00 0.00 C ATOM 23 CD PRO A 2 -17.652 -2.022 -0.187 1.00 0.00 C ATOM 0 HA PRO A 2 -15.345 -0.386 1.179 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -17.725 -1.591 2.652 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -17.394 0.104 2.353 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -19.267 -1.150 0.934 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -18.223 0.023 0.157 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -18.141 -2.980 -0.008 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -17.770 -1.797 -1.247 1.00 0.00 H new ATOM 31 N CYS A 3 -14.787 -1.289 3.520 1.00 0.00 N ATOM 32 CA CYS A 3 -14.050 -1.893 4.626 1.00 0.00 C ATOM 33 C CYS A 3 -14.917 -1.972 5.878 1.00 0.00 C ATOM 34 O CYS A 3 -16.141 -1.868 5.801 1.00 0.00 O ATOM 35 CB CYS A 3 -12.779 -1.094 4.918 1.00 0.00 C ATOM 36 SG CYS A 3 -11.240 -2.048 4.698 1.00 0.00 S ATOM 0 H CYS A 3 -14.939 -0.285 3.614 1.00 0.00 H new ATOM 0 HA CYS A 3 -13.772 -2.906 4.335 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -12.751 -0.222 4.264 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.822 -0.723 5.942 1.00 0.00 H new ATOM 41 N ASP A 4 -14.273 -2.156 7.028 1.00 0.00 N ATOM 42 CA ASP A 4 -14.980 -2.250 8.303 1.00 0.00 C ATOM 43 C ASP A 4 -15.947 -3.431 8.308 1.00 0.00 C ATOM 44 O ASP A 4 -15.774 -4.390 7.554 1.00 0.00 O ATOM 45 CB ASP A 4 -15.735 -0.949 8.591 1.00 0.00 C ATOM 46 CG ASP A 4 -15.620 -0.524 10.041 1.00 0.00 C ATOM 47 OD1 ASP A 4 -14.478 -0.405 10.535 1.00 0.00 O ATOM 48 OD2 ASP A 4 -16.669 -0.312 10.683 1.00 0.00 O ATOM 0 H ASP A 4 -13.260 -2.243 7.103 1.00 0.00 H new ATOM 0 HA ASP A 4 -14.240 -2.411 9.087 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -15.346 -0.157 7.951 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -16.787 -1.078 8.335 1.00 0.00 H new ATOM 53 N ASN A 5 -16.960 -3.360 9.167 1.00 0.00 N ATOM 54 CA ASN A 5 -17.950 -4.426 9.277 1.00 0.00 C ATOM 55 C ASN A 5 -18.885 -4.441 8.071 1.00 0.00 C ATOM 56 O ASN A 5 -19.532 -5.451 7.790 1.00 0.00 O ATOM 57 CB ASN A 5 -18.763 -4.261 10.562 1.00 0.00 C ATOM 58 CG ASN A 5 -19.739 -5.401 10.780 1.00 0.00 C ATOM 59 OD1 ASN A 5 -19.403 -6.569 10.583 1.00 0.00 O ATOM 60 ND2 ASN A 5 -20.957 -5.067 11.190 1.00 0.00 N ATOM 0 H ASN A 5 -17.117 -2.574 9.798 1.00 0.00 H new ATOM 0 HA ASN A 5 -17.416 -5.376 9.306 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -18.084 -4.200 11.413 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -19.311 -3.320 10.523 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -21.656 -5.791 11.354 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -21.193 -4.086 11.341 1.00 0.00 H new ATOM 67 N VAL A 6 -18.954 -3.317 7.362 1.00 0.00 N ATOM 68 CA VAL A 6 -19.815 -3.208 6.188 1.00 0.00 C ATOM 69 C VAL A 6 -19.469 -4.272 5.150 1.00 0.00 C ATOM 70 O VAL A 6 -20.266 -5.170 4.879 1.00 0.00 O ATOM 71 CB VAL A 6 -19.706 -1.814 5.539 1.00 0.00 C ATOM 72 CG1 VAL A 6 -20.607 -1.718 4.316 1.00 0.00 C ATOM 73 CG2 VAL A 6 -20.050 -0.728 6.547 1.00 0.00 C ATOM 0 H VAL A 6 -18.426 -2.472 7.579 1.00 0.00 H new ATOM 0 HA VAL A 6 -20.838 -3.361 6.531 1.00 0.00 H new ATOM 0 HB VAL A 6 -18.676 -1.667 5.214 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -20.515 -0.726 3.873 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -20.310 -2.471 3.585 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -21.642 -1.888 4.612 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -19.968 0.249 6.071 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -21.070 -0.873 6.904 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -19.360 -0.781 7.389 1.00 0.00 H new ATOM 83 N SER A 7 -18.275 -4.165 4.576 1.00 0.00 N ATOM 84 CA SER A 7 -17.822 -5.118 3.570 1.00 0.00 C ATOM 85 C SER A 7 -16.433 -5.644 3.912 1.00 0.00 C ATOM 86 O SER A 7 -15.822 -5.213 4.889 1.00 0.00 O ATOM 87 CB SER A 7 -17.809 -4.463 2.188 1.00 0.00 C ATOM 88 OG SER A 7 -18.930 -4.865 1.421 1.00 0.00 O ATOM 0 H SER A 7 -17.604 -3.428 4.791 1.00 0.00 H new ATOM 0 HA SER A 7 -18.516 -5.958 3.558 1.00 0.00 H new ATOM 0 HB2 SER A 7 -17.809 -3.378 2.297 1.00 0.00 H new ATOM 0 HB3 SER A 7 -16.891 -4.731 1.664 1.00 0.00 H new ATOM 0 HG SER A 7 -19.545 -4.109 1.319 1.00 0.00 H new ATOM 94 N SER A 8 -15.939 -6.579 3.106 1.00 0.00 N ATOM 95 CA SER A 8 -14.622 -7.162 3.333 1.00 0.00 C ATOM 96 C SER A 8 -13.932 -7.509 2.017 1.00 0.00 C ATOM 97 O SER A 8 -14.373 -8.397 1.289 1.00 0.00 O ATOM 98 CB SER A 8 -14.742 -8.416 4.201 1.00 0.00 C ATOM 99 OG SER A 8 -14.062 -8.251 5.434 1.00 0.00 O ATOM 0 H SER A 8 -16.430 -6.948 2.292 1.00 0.00 H new ATOM 0 HA SER A 8 -14.014 -6.419 3.850 1.00 0.00 H new ATOM 0 HB2 SER A 8 -15.794 -8.633 4.388 1.00 0.00 H new ATOM 0 HB3 SER A 8 -14.330 -9.272 3.667 1.00 0.00 H new ATOM 0 HG SER A 8 -14.155 -9.066 5.971 1.00 0.00 H new ATOM 105 N CYS A 9 -12.839 -6.808 1.728 1.00 0.00 N ATOM 106 CA CYS A 9 -12.074 -7.046 0.509 1.00 0.00 C ATOM 107 C CYS A 9 -11.021 -8.129 0.749 1.00 0.00 C ATOM 108 O CYS A 9 -10.587 -8.336 1.882 1.00 0.00 O ATOM 109 CB CYS A 9 -11.406 -5.750 0.044 1.00 0.00 C ATOM 110 SG CYS A 9 -11.518 -5.449 -1.750 1.00 0.00 S ATOM 0 H CYS A 9 -12.463 -6.070 2.323 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.754 -7.388 -0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -11.862 -4.911 0.570 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -10.355 -5.774 0.332 1.00 0.00 H new ATOM 115 N PRO A 10 -10.601 -8.849 -0.310 1.00 0.00 N ATOM 116 CA PRO A 10 -9.613 -9.919 -0.201 1.00 0.00 C ATOM 117 C PRO A 10 -8.178 -9.397 -0.232 1.00 0.00 C ATOM 118 O PRO A 10 -7.892 -8.376 -0.857 1.00 0.00 O ATOM 119 CB PRO A 10 -9.885 -10.793 -1.438 1.00 0.00 C ATOM 120 CG PRO A 10 -10.986 -10.115 -2.200 1.00 0.00 C ATOM 121 CD PRO A 10 -11.063 -8.705 -1.689 1.00 0.00 C ATOM 0 HA PRO A 10 -9.704 -10.452 0.745 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.989 -10.888 -2.051 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.179 -11.801 -1.145 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.780 -10.128 -3.270 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.934 -10.632 -2.052 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.428 -8.029 -2.262 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.077 -8.309 -1.739 1.00 0.00 H new ATOM 129 N SER A 11 -7.284 -10.113 0.448 1.00 0.00 N ATOM 130 CA SER A 11 -5.871 -9.738 0.508 1.00 0.00 C ATOM 131 C SER A 11 -5.691 -8.348 1.111 1.00 0.00 C ATOM 132 O SER A 11 -6.663 -7.694 1.493 1.00 0.00 O ATOM 133 CB SER A 11 -5.247 -9.787 -0.887 1.00 0.00 C ATOM 134 OG SER A 11 -4.193 -10.735 -0.941 1.00 0.00 O ATOM 0 H SER A 11 -7.514 -10.960 0.968 1.00 0.00 H new ATOM 0 HA SER A 11 -5.364 -10.456 1.152 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.010 -10.045 -1.621 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.867 -8.801 -1.154 1.00 0.00 H new ATOM 0 HG SER A 11 -3.811 -10.749 -1.844 1.00 0.00 H new ATOM 140 N SER A 12 -4.439 -7.903 1.193 1.00 0.00 N ATOM 141 CA SER A 12 -4.128 -6.590 1.747 1.00 0.00 C ATOM 142 C SER A 12 -4.705 -5.487 0.866 1.00 0.00 C ATOM 143 O SER A 12 -4.049 -5.008 -0.058 1.00 0.00 O ATOM 144 CB SER A 12 -2.615 -6.414 1.886 1.00 0.00 C ATOM 145 OG SER A 12 -1.968 -7.666 2.042 1.00 0.00 O ATOM 0 H SER A 12 -3.625 -8.433 0.883 1.00 0.00 H new ATOM 0 HA SER A 12 -4.582 -6.519 2.736 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.222 -5.905 1.005 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.397 -5.779 2.745 1.00 0.00 H new ATOM 0 HG SER A 12 -1.002 -7.527 2.127 1.00 0.00 H new ATOM 151 N ASP A 13 -5.942 -5.097 1.155 1.00 0.00 N ATOM 152 CA ASP A 13 -6.617 -4.059 0.385 1.00 0.00 C ATOM 153 C ASP A 13 -6.512 -2.701 1.069 1.00 0.00 C ATOM 154 O ASP A 13 -6.189 -2.610 2.254 1.00 0.00 O ATOM 155 CB ASP A 13 -8.091 -4.420 0.197 1.00 0.00 C ATOM 156 CG ASP A 13 -8.819 -4.564 1.520 1.00 0.00 C ATOM 157 OD1 ASP A 13 -8.609 -5.586 2.206 1.00 0.00 O ATOM 158 OD2 ASP A 13 -9.602 -3.655 1.869 1.00 0.00 O ATOM 0 H ASP A 13 -6.498 -5.485 1.917 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.126 -3.994 -0.586 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.578 -3.651 -0.402 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.166 -5.353 -0.361 1.00 0.00 H new ATOM 163 N THR A 14 -6.804 -1.651 0.311 1.00 0.00 N ATOM 164 CA THR A 14 -6.764 -0.292 0.830 1.00 0.00 C ATOM 165 C THR A 14 -8.162 0.321 0.801 1.00 0.00 C ATOM 166 O THR A 14 -8.713 0.582 -0.268 1.00 0.00 O ATOM 167 CB THR A 14 -5.791 0.592 0.019 1.00 0.00 C ATOM 168 OG1 THR A 14 -4.438 0.258 0.350 1.00 0.00 O ATOM 169 CG2 THR A 14 -6.029 2.071 0.291 1.00 0.00 C ATOM 0 H THR A 14 -7.072 -1.717 -0.671 1.00 0.00 H new ATOM 0 HA THR A 14 -6.406 -0.338 1.859 1.00 0.00 H new ATOM 0 HB THR A 14 -5.970 0.404 -1.040 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.826 0.821 -0.169 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.328 2.666 -0.295 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.050 2.333 0.011 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.880 2.275 1.351 1.00 0.00 H new ATOM 177 N CYS A 15 -8.736 0.533 1.980 1.00 0.00 N ATOM 178 CA CYS A 15 -10.076 1.099 2.084 1.00 0.00 C ATOM 179 C CYS A 15 -10.044 2.619 2.015 1.00 0.00 C ATOM 180 O CYS A 15 -10.023 3.301 3.039 1.00 0.00 O ATOM 181 CB CYS A 15 -10.755 0.642 3.377 1.00 0.00 C ATOM 182 SG CYS A 15 -9.837 -0.635 4.296 1.00 0.00 S ATOM 0 H CYS A 15 -8.296 0.322 2.875 1.00 0.00 H new ATOM 0 HA CYS A 15 -10.655 0.735 1.235 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -10.897 1.507 4.024 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -11.746 0.258 3.137 1.00 0.00 H new ATOM 187 N CYS A 16 -10.058 3.140 0.792 1.00 0.00 N ATOM 188 CA CYS A 16 -10.050 4.577 0.572 1.00 0.00 C ATOM 189 C CYS A 16 -11.483 5.096 0.527 1.00 0.00 C ATOM 190 O CYS A 16 -12.183 4.939 -0.475 1.00 0.00 O ATOM 191 CB CYS A 16 -9.319 4.914 -0.732 1.00 0.00 C ATOM 192 SG CYS A 16 -9.815 6.487 -1.476 1.00 0.00 S ATOM 0 H CYS A 16 -10.075 2.584 -0.063 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.522 5.060 1.394 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.247 4.939 -0.538 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.494 4.114 -1.451 1.00 0.00 H new ATOM 0 HG CYS A 16 -9.140 6.681 -2.570 1.00 0.00 H new ATOM 198 N GLN A 17 -11.917 5.690 1.630 1.00 0.00 N ATOM 199 CA GLN A 17 -13.272 6.214 1.737 1.00 0.00 C ATOM 200 C GLN A 17 -13.434 7.508 0.945 1.00 0.00 C ATOM 201 O GLN A 17 -12.498 8.299 0.827 1.00 0.00 O ATOM 202 CB GLN A 17 -13.624 6.442 3.205 1.00 0.00 C ATOM 203 CG GLN A 17 -15.086 6.783 3.439 1.00 0.00 C ATOM 204 CD GLN A 17 -15.274 8.159 4.048 1.00 0.00 C ATOM 205 OE1 GLN A 17 -14.307 8.885 4.280 1.00 0.00 O ATOM 206 NE2 GLN A 17 -16.523 8.525 4.308 1.00 0.00 N ATOM 0 H GLN A 17 -11.348 5.821 2.466 1.00 0.00 H new ATOM 0 HA GLN A 17 -13.956 5.479 1.312 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -13.374 5.545 3.772 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -13.005 7.249 3.596 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -15.623 6.733 2.492 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -15.529 6.035 4.097 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -17.294 7.891 4.099 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -16.712 9.440 4.716 1.00 0.00 H new ATOM 215 N LEU A 18 -14.632 7.709 0.405 1.00 0.00 N ATOM 216 CA LEU A 18 -14.933 8.900 -0.379 1.00 0.00 C ATOM 217 C LEU A 18 -15.876 9.826 0.384 1.00 0.00 C ATOM 218 O LEU A 18 -16.366 9.478 1.459 1.00 0.00 O ATOM 219 CB LEU A 18 -15.562 8.503 -1.718 1.00 0.00 C ATOM 220 CG LEU A 18 -14.750 7.502 -2.544 1.00 0.00 C ATOM 221 CD1 LEU A 18 -15.664 6.699 -3.456 1.00 0.00 C ATOM 222 CD2 LEU A 18 -13.684 8.221 -3.356 1.00 0.00 C ATOM 0 H LEU A 18 -15.413 7.059 0.497 1.00 0.00 H new ATOM 0 HA LEU A 18 -14.000 9.433 -0.565 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -16.548 8.079 -1.527 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -15.713 9.404 -2.313 1.00 0.00 H new ATOM 0 HG LEU A 18 -14.254 6.813 -1.860 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -15.070 5.992 -4.036 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -16.391 6.154 -2.854 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -16.187 7.374 -4.133 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -13.117 7.494 -3.937 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -14.159 8.933 -4.031 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -13.011 8.752 -2.683 1.00 0.00 H new ATOM 234 N THR A 19 -16.129 11.003 -0.180 1.00 0.00 N ATOM 235 CA THR A 19 -17.015 11.976 0.449 1.00 0.00 C ATOM 236 C THR A 19 -18.471 11.532 0.354 1.00 0.00 C ATOM 237 O THR A 19 -19.364 12.179 0.903 1.00 0.00 O ATOM 238 CB THR A 19 -16.872 13.368 -0.195 1.00 0.00 C ATOM 239 OG1 THR A 19 -16.023 13.290 -1.346 1.00 0.00 O ATOM 240 CG2 THR A 19 -16.296 14.366 0.798 1.00 0.00 C ATOM 0 H THR A 19 -15.734 11.306 -1.070 1.00 0.00 H new ATOM 0 HA THR A 19 -16.723 12.039 1.497 1.00 0.00 H new ATOM 0 HB THR A 19 -17.863 13.709 -0.496 1.00 0.00 H new ATOM 0 HG1 THR A 19 -15.938 14.178 -1.751 1.00 0.00 H new ATOM 0 HG21 THR A 19 -16.204 15.342 0.321 1.00 0.00 H new ATOM 0 HG22 THR A 19 -16.958 14.444 1.660 1.00 0.00 H new ATOM 0 HG23 THR A 19 -15.313 14.028 1.125 1.00 0.00 H new ATOM 248 N SER A 20 -18.703 10.425 -0.346 1.00 0.00 N ATOM 249 CA SER A 20 -20.050 9.892 -0.515 1.00 0.00 C ATOM 250 C SER A 20 -20.421 8.971 0.644 1.00 0.00 C ATOM 251 O SER A 20 -21.534 8.448 0.701 1.00 0.00 O ATOM 252 CB SER A 20 -20.156 9.134 -1.839 1.00 0.00 C ATOM 253 OG SER A 20 -21.440 9.293 -2.417 1.00 0.00 O ATOM 0 H SER A 20 -17.974 9.879 -0.806 1.00 0.00 H new ATOM 0 HA SER A 20 -20.748 10.729 -0.526 1.00 0.00 H new ATOM 0 HB2 SER A 20 -19.395 9.496 -2.531 1.00 0.00 H new ATOM 0 HB3 SER A 20 -19.957 8.075 -1.672 1.00 0.00 H new ATOM 0 HG SER A 20 -21.481 8.800 -3.263 1.00 0.00 H new ATOM 259 N GLY A 21 -19.481 8.778 1.565 1.00 0.00 N ATOM 260 CA GLY A 21 -19.726 7.921 2.710 1.00 0.00 C ATOM 261 C GLY A 21 -19.508 6.453 2.395 1.00 0.00 C ATOM 262 O GLY A 21 -19.866 5.581 3.188 1.00 0.00 O ATOM 0 H GLY A 21 -18.553 9.201 1.538 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -19.068 8.215 3.527 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -20.749 8.067 3.056 1.00 0.00 H new ATOM 266 N GLU A 22 -18.921 6.179 1.233 1.00 0.00 N ATOM 267 CA GLU A 22 -18.657 4.808 0.811 1.00 0.00 C ATOM 268 C GLU A 22 -17.160 4.517 0.808 1.00 0.00 C ATOM 269 O GLU A 22 -16.346 5.404 0.562 1.00 0.00 O ATOM 270 CB GLU A 22 -19.233 4.562 -0.584 1.00 0.00 C ATOM 271 CG GLU A 22 -20.736 4.776 -0.669 1.00 0.00 C ATOM 272 CD GLU A 22 -21.509 3.472 -0.689 1.00 0.00 C ATOM 273 OE1 GLU A 22 -21.444 2.760 -1.713 1.00 0.00 O ATOM 274 OE2 GLU A 22 -22.178 3.163 0.319 1.00 0.00 O ATOM 0 H GLU A 22 -18.619 6.890 0.567 1.00 0.00 H new ATOM 0 HA GLU A 22 -19.140 4.138 1.523 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -18.739 5.226 -1.294 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -19.002 3.541 -0.888 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -21.063 5.375 0.181 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -20.968 5.346 -1.569 1.00 0.00 H new ATOM 281 N TRP A 23 -16.805 3.266 1.080 1.00 0.00 N ATOM 282 CA TRP A 23 -15.405 2.856 1.106 1.00 0.00 C ATOM 283 C TRP A 23 -15.018 2.179 -0.204 1.00 0.00 C ATOM 284 O TRP A 23 -15.720 1.289 -0.683 1.00 0.00 O ATOM 285 CB TRP A 23 -15.150 1.905 2.276 1.00 0.00 C ATOM 286 CG TRP A 23 -15.337 2.541 3.618 1.00 0.00 C ATOM 287 CD1 TRP A 23 -16.512 2.700 4.294 1.00 0.00 C ATOM 288 CD2 TRP A 23 -14.316 3.102 4.451 1.00 0.00 C ATOM 289 NE1 TRP A 23 -16.286 3.325 5.496 1.00 0.00 N ATOM 290 CE2 TRP A 23 -14.944 3.583 5.616 1.00 0.00 C ATOM 291 CE3 TRP A 23 -12.932 3.243 4.326 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -14.235 4.196 6.645 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -12.229 3.852 5.349 1.00 0.00 C ATOM 294 CH2 TRP A 23 -12.881 4.321 6.495 1.00 0.00 C ATOM 0 H TRP A 23 -17.467 2.518 1.286 1.00 0.00 H new ATOM 0 HA TRP A 23 -14.792 3.748 1.233 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -15.822 1.051 2.192 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -14.133 1.519 2.205 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -17.479 2.381 3.936 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -16.999 3.559 6.186 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -12.420 2.883 3.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -14.736 4.560 7.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.159 3.968 5.262 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.303 4.791 7.277 1.00 0.00 H new ATOM 305 N GLY A 24 -13.897 2.603 -0.780 1.00 0.00 N ATOM 306 CA GLY A 24 -13.441 2.019 -2.029 1.00 0.00 C ATOM 307 C GLY A 24 -12.221 1.141 -1.847 1.00 0.00 C ATOM 308 O GLY A 24 -11.224 1.563 -1.262 1.00 0.00 O ATOM 0 H GLY A 24 -13.298 3.338 -0.406 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -14.247 1.430 -2.466 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.209 2.816 -2.736 1.00 0.00 H new ATOM 312 N CYS A 25 -12.303 -0.084 -2.350 1.00 0.00 N ATOM 313 CA CYS A 25 -11.200 -1.033 -2.243 1.00 0.00 C ATOM 314 C CYS A 25 -10.205 -0.838 -3.384 1.00 0.00 C ATOM 315 O CYS A 25 -10.513 -1.112 -4.543 1.00 0.00 O ATOM 316 CB CYS A 25 -11.732 -2.468 -2.249 1.00 0.00 C ATOM 317 SG CYS A 25 -10.452 -3.742 -2.025 1.00 0.00 S ATOM 0 H CYS A 25 -13.123 -0.445 -2.837 1.00 0.00 H new ATOM 0 HA CYS A 25 -10.684 -0.851 -1.300 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -12.474 -2.571 -1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -12.246 -2.648 -3.193 1.00 0.00 H new ATOM 322 N CYS A 26 -9.013 -0.362 -3.042 1.00 0.00 N ATOM 323 CA CYS A 26 -7.970 -0.126 -4.032 1.00 0.00 C ATOM 324 C CYS A 26 -7.182 -1.407 -4.307 1.00 0.00 C ATOM 325 O CYS A 26 -7.089 -2.281 -3.445 1.00 0.00 O ATOM 326 CB CYS A 26 -7.026 0.980 -3.551 1.00 0.00 C ATOM 327 SG CYS A 26 -6.764 2.304 -4.754 1.00 0.00 S ATOM 0 H CYS A 26 -8.745 -0.132 -2.085 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.445 0.191 -4.961 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -7.427 1.411 -2.634 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.063 0.536 -3.300 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.955 3.190 -4.254 1.00 0.00 H new ATOM 333 N PRO A 27 -6.610 -1.541 -5.519 1.00 0.00 N ATOM 334 CA PRO A 27 -5.835 -2.726 -5.908 1.00 0.00 C ATOM 335 C PRO A 27 -4.477 -2.795 -5.217 1.00 0.00 C ATOM 336 O PRO A 27 -3.590 -3.518 -5.667 1.00 0.00 O ATOM 337 CB PRO A 27 -5.648 -2.562 -7.426 1.00 0.00 C ATOM 338 CG PRO A 27 -6.537 -1.431 -7.827 1.00 0.00 C ATOM 339 CD PRO A 27 -6.678 -0.563 -6.612 1.00 0.00 C ATOM 0 HA PRO A 27 -6.347 -3.645 -5.623 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.608 -2.347 -7.671 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -5.917 -3.477 -7.954 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -6.106 -0.872 -8.658 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -7.508 -1.797 -8.159 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -5.880 0.177 -6.546 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.621 -0.016 -6.610 1.00 0.00 H new ATOM 347 N ILE A 28 -4.334 -2.040 -4.124 1.00 0.00 N ATOM 348 CA ILE A 28 -3.095 -1.986 -3.337 1.00 0.00 C ATOM 349 C ILE A 28 -1.840 -1.881 -4.218 1.00 0.00 C ATOM 350 O ILE A 28 -1.458 -2.821 -4.913 1.00 0.00 O ATOM 351 CB ILE A 28 -2.975 -3.184 -2.362 1.00 0.00 C ATOM 352 CG1 ILE A 28 -1.855 -2.938 -1.351 1.00 0.00 C ATOM 353 CG2 ILE A 28 -2.739 -4.490 -3.105 1.00 0.00 C ATOM 354 CD1 ILE A 28 -2.161 -1.833 -0.363 1.00 0.00 C ATOM 0 H ILE A 28 -5.077 -1.446 -3.757 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.157 -1.072 -2.746 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.922 -3.272 -1.829 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -1.663 -3.860 -0.803 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -0.940 -2.690 -1.889 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -2.660 -5.307 -2.388 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -3.573 -4.680 -3.781 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.815 -4.420 -3.679 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -1.322 -1.715 0.323 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.324 -0.899 -0.901 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.058 -2.088 0.202 1.00 0.00 H new ATOM 366 N PRO A 29 -1.178 -0.712 -4.199 1.00 0.00 N ATOM 367 CA PRO A 29 0.020 -0.462 -4.985 1.00 0.00 C ATOM 368 C PRO A 29 1.296 -0.707 -4.189 1.00 0.00 C ATOM 369 O PRO A 29 2.126 0.191 -4.041 1.00 0.00 O ATOM 370 CB PRO A 29 -0.129 1.019 -5.310 1.00 0.00 C ATOM 371 CG PRO A 29 -0.830 1.606 -4.122 1.00 0.00 C ATOM 372 CD PRO A 29 -1.543 0.475 -3.414 1.00 0.00 C ATOM 0 HA PRO A 29 0.106 -1.115 -5.853 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.842 1.489 -5.468 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.707 1.167 -6.222 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.116 2.088 -3.454 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -1.540 2.372 -4.435 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.219 0.384 -2.377 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -2.622 0.629 -3.399 1.00 0.00 H new ATOM 380 N GLU A 30 1.442 -1.924 -3.670 1.00 0.00 N ATOM 381 CA GLU A 30 2.614 -2.280 -2.877 1.00 0.00 C ATOM 382 C GLU A 30 2.742 -1.354 -1.672 1.00 0.00 C ATOM 383 O GLU A 30 3.337 -0.280 -1.761 1.00 0.00 O ATOM 384 CB GLU A 30 3.883 -2.210 -3.735 1.00 0.00 C ATOM 385 CG GLU A 30 3.906 -3.220 -4.870 1.00 0.00 C ATOM 386 CD GLU A 30 5.287 -3.394 -5.470 1.00 0.00 C ATOM 387 OE1 GLU A 30 6.118 -4.094 -4.852 1.00 0.00 O ATOM 388 OE2 GLU A 30 5.538 -2.833 -6.557 1.00 0.00 O ATOM 0 H GLU A 30 0.765 -2.678 -3.784 1.00 0.00 H new ATOM 0 HA GLU A 30 2.491 -3.303 -2.520 1.00 0.00 H new ATOM 0 HB2 GLU A 30 3.976 -1.207 -4.151 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.752 -2.372 -3.097 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.550 -4.182 -4.502 1.00 0.00 H new ATOM 0 HG3 GLU A 30 3.213 -2.901 -5.649 1.00 0.00 H new ATOM 395 N ALA A 31 2.169 -1.773 -0.549 1.00 0.00 N ATOM 396 CA ALA A 31 2.208 -0.977 0.671 1.00 0.00 C ATOM 397 C ALA A 31 3.505 -1.215 1.440 1.00 0.00 C ATOM 398 O ALA A 31 4.178 -2.226 1.239 1.00 0.00 O ATOM 399 CB ALA A 31 1.008 -1.299 1.548 1.00 0.00 C ATOM 0 H ALA A 31 1.672 -2.659 -0.459 1.00 0.00 H new ATOM 0 HA ALA A 31 2.169 0.076 0.391 1.00 0.00 H new ATOM 0 HB1 ALA A 31 1.049 -0.698 2.456 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.090 -1.074 1.005 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.024 -2.356 1.812 1.00 0.00 H new ATOM 405 N VAL A 32 3.850 -0.277 2.317 1.00 0.00 N ATOM 406 CA VAL A 32 5.070 -0.387 3.113 1.00 0.00 C ATOM 407 C VAL A 32 4.752 -0.682 4.575 1.00 0.00 C ATOM 408 O VAL A 32 4.126 0.127 5.261 1.00 0.00 O ATOM 409 CB VAL A 32 5.915 0.899 3.035 1.00 0.00 C ATOM 410 CG1 VAL A 32 7.378 0.594 3.316 1.00 0.00 C ATOM 411 CG2 VAL A 32 5.756 1.565 1.676 1.00 0.00 C ATOM 0 H VAL A 32 3.304 0.566 2.495 1.00 0.00 H new ATOM 0 HA VAL A 32 5.642 -1.215 2.694 1.00 0.00 H new ATOM 0 HB VAL A 32 5.557 1.591 3.797 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.959 1.514 3.257 1.00 0.00 H new ATOM 0 HG12 VAL A 32 7.475 0.167 4.314 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.749 -0.118 2.579 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.361 2.471 1.642 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.084 0.880 0.894 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.709 1.822 1.517 1.00 0.00 H new ATOM 421 N CYS A 33 5.191 -1.845 5.047 1.00 0.00 N ATOM 422 CA CYS A 33 4.959 -2.248 6.429 1.00 0.00 C ATOM 423 C CYS A 33 6.197 -2.922 7.012 1.00 0.00 C ATOM 424 O CYS A 33 7.149 -3.223 6.291 1.00 0.00 O ATOM 425 CB CYS A 33 3.761 -3.197 6.512 1.00 0.00 C ATOM 426 SG CYS A 33 2.235 -2.522 5.815 1.00 0.00 S ATOM 0 H CYS A 33 5.710 -2.525 4.492 1.00 0.00 H new ATOM 0 HA CYS A 33 4.745 -1.352 7.012 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.007 -4.122 5.991 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.588 -3.455 7.557 1.00 0.00 H new ATOM 0 HG CYS A 33 1.707 -1.684 6.657 1.00 0.00 H new ATOM 432 N CYS A 34 6.179 -3.155 8.321 1.00 0.00 N ATOM 433 CA CYS A 34 7.302 -3.794 8.999 1.00 0.00 C ATOM 434 C CYS A 34 6.856 -4.438 10.309 1.00 0.00 C ATOM 435 O CYS A 34 6.873 -3.801 11.362 1.00 0.00 O ATOM 436 CB CYS A 34 8.407 -2.771 9.272 1.00 0.00 C ATOM 437 SG CYS A 34 9.781 -2.824 8.077 1.00 0.00 S ATOM 0 H CYS A 34 5.400 -2.911 8.933 1.00 0.00 H new ATOM 0 HA CYS A 34 7.690 -4.576 8.346 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.972 -1.772 9.265 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.804 -2.939 10.273 1.00 0.00 H new ATOM 442 N SER A 35 6.463 -5.707 10.232 1.00 0.00 N ATOM 443 CA SER A 35 6.015 -6.448 11.409 1.00 0.00 C ATOM 444 C SER A 35 4.912 -5.691 12.149 1.00 0.00 C ATOM 445 O SER A 35 4.234 -4.841 11.571 1.00 0.00 O ATOM 446 CB SER A 35 7.194 -6.714 12.348 1.00 0.00 C ATOM 447 OG SER A 35 7.069 -7.978 12.977 1.00 0.00 O ATOM 0 H SER A 35 6.446 -6.245 9.365 1.00 0.00 H new ATOM 0 HA SER A 35 5.606 -7.401 11.073 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.127 -6.675 11.786 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.244 -5.931 13.105 1.00 0.00 H new ATOM 0 HG SER A 35 7.835 -8.125 13.570 1.00 0.00 H new ATOM 453 N ASP A 36 4.739 -6.008 13.430 1.00 0.00 N ATOM 454 CA ASP A 36 3.721 -5.362 14.251 1.00 0.00 C ATOM 455 C ASP A 36 4.117 -3.920 14.579 1.00 0.00 C ATOM 456 O ASP A 36 4.599 -3.192 13.711 1.00 0.00 O ATOM 457 CB ASP A 36 3.496 -6.160 15.539 1.00 0.00 C ATOM 458 CG ASP A 36 3.847 -7.627 15.382 1.00 0.00 C ATOM 459 OD1 ASP A 36 3.214 -8.304 14.545 1.00 0.00 O ATOM 460 OD2 ASP A 36 4.756 -8.099 16.098 1.00 0.00 O ATOM 0 H ASP A 36 5.292 -6.710 13.922 1.00 0.00 H new ATOM 0 HA ASP A 36 2.790 -5.337 13.685 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.098 -5.729 16.339 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.453 -6.070 15.841 1.00 0.00 H new ATOM 465 N HIS A 37 3.908 -3.513 15.833 1.00 0.00 N ATOM 466 CA HIS A 37 4.240 -2.159 16.273 1.00 0.00 C ATOM 467 C HIS A 37 3.428 -1.120 15.504 1.00 0.00 C ATOM 468 O HIS A 37 2.316 -0.772 15.903 1.00 0.00 O ATOM 469 CB HIS A 37 5.738 -1.892 16.105 1.00 0.00 C ATOM 470 CG HIS A 37 6.237 -0.749 16.936 1.00 0.00 C ATOM 471 ND1 HIS A 37 6.774 0.399 16.393 1.00 0.00 N ATOM 472 CD2 HIS A 37 6.277 -0.582 18.279 1.00 0.00 C ATOM 473 CE1 HIS A 37 7.125 1.222 17.365 1.00 0.00 C ATOM 474 NE2 HIS A 37 6.833 0.651 18.519 1.00 0.00 N ATOM 0 H HIS A 37 3.509 -4.104 16.562 1.00 0.00 H new ATOM 0 HA HIS A 37 3.986 -2.077 17.330 1.00 0.00 H new ATOM 0 HB2 HIS A 37 6.292 -2.793 16.370 1.00 0.00 H new ATOM 0 HB3 HIS A 37 5.947 -1.686 15.055 1.00 0.00 H new ATOM 0 HD2 HIS A 37 5.936 -1.287 19.023 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.574 2.196 17.237 1.00 0.00 H new ATOM 0 HE2 HIS A 37 6.994 1.059 19.440 1.00 0.00 H new ATOM 483 N GLN A 38 3.983 -0.630 14.399 1.00 0.00 N ATOM 484 CA GLN A 38 3.302 0.364 13.579 1.00 0.00 C ATOM 485 C GLN A 38 2.399 -0.313 12.553 1.00 0.00 C ATOM 486 O GLN A 38 2.127 -1.509 12.649 1.00 0.00 O ATOM 487 CB GLN A 38 4.320 1.263 12.874 1.00 0.00 C ATOM 488 CG GLN A 38 4.041 2.748 13.044 1.00 0.00 C ATOM 489 CD GLN A 38 5.292 3.595 12.920 1.00 0.00 C ATOM 490 OE1 GLN A 38 5.945 3.908 13.914 1.00 0.00 O ATOM 491 NE2 GLN A 38 5.631 3.971 11.693 1.00 0.00 N ATOM 0 H GLN A 38 4.902 -0.906 14.052 1.00 0.00 H new ATOM 0 HA GLN A 38 2.684 0.980 14.232 1.00 0.00 H new ATOM 0 HB2 GLN A 38 5.315 1.042 13.259 1.00 0.00 H new ATOM 0 HB3 GLN A 38 4.329 1.023 11.811 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.316 3.066 12.295 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.586 2.919 14.020 1.00 0.00 H new ATOM 0 HE21 GLN A 38 5.060 3.688 10.897 1.00 0.00 H new ATOM 0 HE22 GLN A 38 6.463 4.543 11.546 1.00 0.00 H new ATOM 500 N HIS A 39 1.939 0.457 11.573 1.00 0.00 N ATOM 501 CA HIS A 39 1.070 -0.075 10.532 1.00 0.00 C ATOM 502 C HIS A 39 1.689 0.126 9.152 1.00 0.00 C ATOM 503 O HIS A 39 1.900 -0.834 8.411 1.00 0.00 O ATOM 504 CB HIS A 39 -0.304 0.594 10.592 1.00 0.00 C ATOM 505 CG HIS A 39 -1.356 -0.254 11.237 1.00 0.00 C ATOM 506 ND1 HIS A 39 -2.133 0.179 12.291 1.00 0.00 N ATOM 507 CD2 HIS A 39 -1.762 -1.520 10.971 1.00 0.00 C ATOM 508 CE1 HIS A 39 -2.968 -0.781 12.646 1.00 0.00 C ATOM 509 NE2 HIS A 39 -2.764 -1.822 11.859 1.00 0.00 N ATOM 0 H HIS A 39 2.153 1.450 11.478 1.00 0.00 H new ATOM 0 HA HIS A 39 0.951 -1.145 10.704 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.218 1.532 11.141 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.621 0.845 9.580 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -1.370 -2.170 10.203 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.694 -0.724 13.444 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -3.269 -2.707 11.904 1.00 0.00 H new ATOM 518 N CYS A 40 1.977 1.379 8.814 1.00 0.00 N ATOM 519 CA CYS A 40 2.571 1.703 7.522 1.00 0.00 C ATOM 520 C CYS A 40 3.265 3.060 7.567 1.00 0.00 C ATOM 521 O CYS A 40 2.933 3.913 8.390 1.00 0.00 O ATOM 522 CB CYS A 40 1.502 1.699 6.429 1.00 0.00 C ATOM 523 SG CYS A 40 0.535 3.224 6.333 1.00 0.00 S ATOM 0 H CYS A 40 1.809 2.185 9.416 1.00 0.00 H new ATOM 0 HA CYS A 40 3.317 0.942 7.293 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.983 1.526 5.466 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.825 0.863 6.602 1.00 0.00 H new ATOM 0 HG CYS A 40 -0.341 3.123 5.377 1.00 0.00 H new ATOM 529 N CYS A 41 4.230 3.251 6.673 1.00 0.00 N ATOM 530 CA CYS A 41 4.974 4.504 6.605 1.00 0.00 C ATOM 531 C CYS A 41 4.578 5.304 5.365 1.00 0.00 C ATOM 532 O CYS A 41 4.211 4.730 4.340 1.00 0.00 O ATOM 533 CB CYS A 41 6.479 4.230 6.591 1.00 0.00 C ATOM 534 SG CYS A 41 6.974 2.741 7.519 1.00 0.00 S ATOM 0 H CYS A 41 4.515 2.554 5.985 1.00 0.00 H new ATOM 0 HA CYS A 41 4.729 5.092 7.490 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.809 4.127 5.557 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.998 5.093 7.007 1.00 0.00 H new ATOM 539 N PRO A 42 4.643 6.647 5.442 1.00 0.00 N ATOM 540 CA PRO A 42 4.287 7.521 4.318 1.00 0.00 C ATOM 541 C PRO A 42 5.118 7.233 3.073 1.00 0.00 C ATOM 542 O PRO A 42 6.149 6.563 3.144 1.00 0.00 O ATOM 543 CB PRO A 42 4.585 8.930 4.841 1.00 0.00 C ATOM 544 CG PRO A 42 4.567 8.802 6.325 1.00 0.00 C ATOM 545 CD PRO A 42 5.067 7.419 6.624 1.00 0.00 C ATOM 0 HA PRO A 42 3.251 7.378 4.012 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.553 9.286 4.487 1.00 0.00 H new ATOM 0 HB3 PRO A 42 3.837 9.645 4.497 1.00 0.00 H new ATOM 0 HG2 PRO A 42 5.202 9.556 6.790 1.00 0.00 H new ATOM 0 HG3 PRO A 42 3.561 8.947 6.717 1.00 0.00 H new ATOM 0 HD2 PRO A 42 6.149 7.400 6.750 1.00 0.00 H new ATOM 0 HD3 PRO A 42 4.632 7.023 7.542 1.00 0.00 H new ATOM 553 N GLN A 43 4.662 7.744 1.934 1.00 0.00 N ATOM 554 CA GLN A 43 5.363 7.545 0.672 1.00 0.00 C ATOM 555 C GLN A 43 6.696 8.287 0.669 1.00 0.00 C ATOM 556 O GLN A 43 6.790 9.414 1.156 1.00 0.00 O ATOM 557 CB GLN A 43 4.499 8.024 -0.495 1.00 0.00 C ATOM 558 CG GLN A 43 3.865 6.891 -1.286 1.00 0.00 C ATOM 559 CD GLN A 43 3.299 7.351 -2.614 1.00 0.00 C ATOM 560 OE1 GLN A 43 2.725 8.436 -2.716 1.00 0.00 O ATOM 561 NE2 GLN A 43 3.455 6.524 -3.642 1.00 0.00 N ATOM 0 H GLN A 43 3.810 8.299 1.860 1.00 0.00 H new ATOM 0 HA GLN A 43 5.559 6.479 0.557 1.00 0.00 H new ATOM 0 HB2 GLN A 43 3.712 8.673 -0.111 1.00 0.00 H new ATOM 0 HB3 GLN A 43 5.111 8.627 -1.166 1.00 0.00 H new ATOM 0 HG2 GLN A 43 4.610 6.115 -1.462 1.00 0.00 H new ATOM 0 HG3 GLN A 43 3.069 6.440 -0.693 1.00 0.00 H new ATOM 0 HE21 GLN A 43 3.937 5.635 -3.512 1.00 0.00 H new ATOM 0 HE22 GLN A 43 3.093 6.779 -4.561 1.00 0.00 H new ATOM 570 N GLY A 44 7.723 7.647 0.118 1.00 0.00 N ATOM 571 CA GLY A 44 9.037 8.261 0.061 1.00 0.00 C ATOM 572 C GLY A 44 9.939 7.808 1.190 1.00 0.00 C ATOM 573 O GLY A 44 11.110 8.183 1.247 1.00 0.00 O ATOM 0 H GLY A 44 7.668 6.714 -0.290 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.506 8.020 -0.893 1.00 0.00 H new ATOM 0 HA3 GLY A 44 8.930 9.345 0.099 1.00 0.00 H new ATOM 577 N TYR A 45 9.395 6.997 2.092 1.00 0.00 N ATOM 578 CA TYR A 45 10.161 6.490 3.225 1.00 0.00 C ATOM 579 C TYR A 45 10.380 4.987 3.106 1.00 0.00 C ATOM 580 O TYR A 45 9.765 4.323 2.271 1.00 0.00 O ATOM 581 CB TYR A 45 9.443 6.807 4.538 1.00 0.00 C ATOM 582 CG TYR A 45 9.296 8.287 4.810 1.00 0.00 C ATOM 583 CD1 TYR A 45 8.312 9.035 4.176 1.00 0.00 C ATOM 584 CD2 TYR A 45 10.143 8.936 5.700 1.00 0.00 C ATOM 585 CE1 TYR A 45 8.175 10.388 4.423 1.00 0.00 C ATOM 586 CE2 TYR A 45 10.012 10.289 5.952 1.00 0.00 C ATOM 587 CZ TYR A 45 9.027 11.010 5.311 1.00 0.00 C ATOM 588 OH TYR A 45 8.894 12.357 5.558 1.00 0.00 O ATOM 0 H TYR A 45 8.427 6.677 2.060 1.00 0.00 H new ATOM 0 HA TYR A 45 11.133 6.983 3.221 1.00 0.00 H new ATOM 0 HB2 TYR A 45 8.454 6.350 4.520 1.00 0.00 H new ATOM 0 HB3 TYR A 45 9.991 6.348 5.361 1.00 0.00 H new ATOM 0 HD1 TYR A 45 7.643 8.552 3.479 1.00 0.00 H new ATOM 0 HD2 TYR A 45 10.916 8.374 6.203 1.00 0.00 H new ATOM 0 HE1 TYR A 45 7.404 10.955 3.923 1.00 0.00 H new ATOM 0 HE2 TYR A 45 10.678 10.779 6.647 1.00 0.00 H new ATOM 0 HH TYR A 45 9.571 12.639 6.208 1.00 0.00 H new ATOM 598 N THR A 46 11.259 4.459 3.948 1.00 0.00 N ATOM 599 CA THR A 46 11.565 3.033 3.943 1.00 0.00 C ATOM 600 C THR A 46 11.866 2.534 5.354 1.00 0.00 C ATOM 601 O THR A 46 11.995 3.326 6.286 1.00 0.00 O ATOM 602 CB THR A 46 12.764 2.723 3.028 1.00 0.00 C ATOM 603 OG1 THR A 46 13.009 1.313 2.997 1.00 0.00 O ATOM 604 CG2 THR A 46 14.012 3.450 3.507 1.00 0.00 C ATOM 0 H THR A 46 11.774 4.997 4.645 1.00 0.00 H new ATOM 0 HA THR A 46 10.685 2.517 3.560 1.00 0.00 H new ATOM 0 HB THR A 46 12.523 3.069 2.023 1.00 0.00 H new ATOM 0 HG1 THR A 46 13.772 1.126 2.411 1.00 0.00 H new ATOM 0 HG21 THR A 46 14.846 3.216 2.845 1.00 0.00 H new ATOM 0 HG22 THR A 46 13.833 4.525 3.498 1.00 0.00 H new ATOM 0 HG23 THR A 46 14.253 3.130 4.521 1.00 0.00 H new ATOM 612 N CYS A 47 11.975 1.217 5.502 1.00 0.00 N ATOM 613 CA CYS A 47 12.260 0.618 6.801 1.00 0.00 C ATOM 614 C CYS A 47 13.761 0.593 7.073 1.00 0.00 C ATOM 615 O CYS A 47 14.498 -0.194 6.479 1.00 0.00 O ATOM 616 CB CYS A 47 11.695 -0.802 6.869 1.00 0.00 C ATOM 617 SG CYS A 47 9.983 -0.891 7.487 1.00 0.00 S ATOM 0 H CYS A 47 11.871 0.546 4.741 1.00 0.00 H new ATOM 0 HA CYS A 47 11.780 1.229 7.565 1.00 0.00 H new ATOM 0 HB2 CYS A 47 11.735 -1.246 5.874 1.00 0.00 H new ATOM 0 HB3 CYS A 47 12.334 -1.406 7.513 1.00 0.00 H new ATOM 622 N VAL A 48 14.206 1.460 7.976 1.00 0.00 N ATOM 623 CA VAL A 48 15.617 1.543 8.330 1.00 0.00 C ATOM 624 C VAL A 48 15.817 1.307 9.824 1.00 0.00 C ATOM 625 O VAL A 48 14.904 1.519 10.623 1.00 0.00 O ATOM 626 CB VAL A 48 16.208 2.912 7.944 1.00 0.00 C ATOM 627 CG1 VAL A 48 17.713 2.935 8.157 1.00 0.00 C ATOM 628 CG2 VAL A 48 15.863 3.248 6.502 1.00 0.00 C ATOM 0 H VAL A 48 13.607 2.117 8.477 1.00 0.00 H new ATOM 0 HA VAL A 48 16.138 0.765 7.772 1.00 0.00 H new ATOM 0 HB VAL A 48 15.767 3.670 8.592 1.00 0.00 H new ATOM 0 HG11 VAL A 48 18.105 3.913 7.877 1.00 0.00 H new ATOM 0 HG12 VAL A 48 17.935 2.742 9.207 1.00 0.00 H new ATOM 0 HG13 VAL A 48 18.180 2.167 7.540 1.00 0.00 H new ATOM 0 HG21 VAL A 48 16.287 4.218 6.243 1.00 0.00 H new ATOM 0 HG22 VAL A 48 16.274 2.484 5.842 1.00 0.00 H new ATOM 0 HG23 VAL A 48 14.780 3.283 6.386 1.00 0.00 H new ATOM 638 N ALA A 49 17.017 0.865 10.192 1.00 0.00 N ATOM 639 CA ALA A 49 17.348 0.593 11.587 1.00 0.00 C ATOM 640 C ALA A 49 16.464 -0.508 12.167 1.00 0.00 C ATOM 641 O ALA A 49 16.477 -0.752 13.374 1.00 0.00 O ATOM 642 CB ALA A 49 17.228 1.863 12.416 1.00 0.00 C ATOM 0 H ALA A 49 17.780 0.687 9.539 1.00 0.00 H new ATOM 0 HA ALA A 49 18.380 0.243 11.623 1.00 0.00 H new ATOM 0 HB1 ALA A 49 17.478 1.645 13.454 1.00 0.00 H new ATOM 0 HB2 ALA A 49 17.914 2.617 12.028 1.00 0.00 H new ATOM 0 HB3 ALA A 49 16.206 2.239 12.360 1.00 0.00 H new ATOM 648 N GLU A 50 15.704 -1.172 11.297 1.00 0.00 N ATOM 649 CA GLU A 50 14.814 -2.253 11.717 1.00 0.00 C ATOM 650 C GLU A 50 13.921 -1.813 12.874 1.00 0.00 C ATOM 651 O GLU A 50 14.217 -2.086 14.038 1.00 0.00 O ATOM 652 CB GLU A 50 15.628 -3.484 12.123 1.00 0.00 C ATOM 653 CG GLU A 50 14.840 -4.782 12.063 1.00 0.00 C ATOM 654 CD GLU A 50 15.238 -5.653 10.887 1.00 0.00 C ATOM 655 OE1 GLU A 50 16.441 -5.962 10.757 1.00 0.00 O ATOM 656 OE2 GLU A 50 14.346 -6.026 10.096 1.00 0.00 O ATOM 0 H GLU A 50 15.687 -0.980 10.295 1.00 0.00 H new ATOM 0 HA GLU A 50 14.176 -2.510 10.872 1.00 0.00 H new ATOM 0 HB2 GLU A 50 16.497 -3.566 11.470 1.00 0.00 H new ATOM 0 HB3 GLU A 50 16.003 -3.343 13.137 1.00 0.00 H new ATOM 0 HG2 GLU A 50 14.991 -5.337 12.989 1.00 0.00 H new ATOM 0 HG3 GLU A 50 13.776 -4.554 11.998 1.00 0.00 H new ATOM 663 N GLY A 51 12.827 -1.135 12.547 1.00 0.00 N ATOM 664 CA GLY A 51 11.909 -0.671 13.570 1.00 0.00 C ATOM 665 C GLY A 51 11.080 0.513 13.113 1.00 0.00 C ATOM 666 O GLY A 51 9.856 0.422 13.016 1.00 0.00 O ATOM 0 H GLY A 51 12.559 -0.898 11.592 1.00 0.00 H new ATOM 0 HA2 GLY A 51 11.245 -1.487 13.855 1.00 0.00 H new ATOM 0 HA3 GLY A 51 12.473 -0.393 14.461 1.00 0.00 H new ATOM 670 N GLN A 52 11.749 1.627 12.834 1.00 0.00 N ATOM 671 CA GLN A 52 11.069 2.836 12.386 1.00 0.00 C ATOM 672 C GLN A 52 11.309 3.076 10.900 1.00 0.00 C ATOM 673 O GLN A 52 12.128 2.401 10.276 1.00 0.00 O ATOM 674 CB GLN A 52 11.546 4.045 13.194 1.00 0.00 C ATOM 675 CG GLN A 52 10.436 4.736 13.967 1.00 0.00 C ATOM 676 CD GLN A 52 10.810 5.004 15.411 1.00 0.00 C ATOM 677 OE1 GLN A 52 10.866 6.153 15.848 1.00 0.00 O ATOM 678 NE2 GLN A 52 11.072 3.940 16.161 1.00 0.00 N ATOM 0 H GLN A 52 12.762 1.717 12.910 1.00 0.00 H new ATOM 0 HA GLN A 52 9.999 2.701 12.546 1.00 0.00 H new ATOM 0 HB2 GLN A 52 12.318 3.723 13.893 1.00 0.00 H new ATOM 0 HB3 GLN A 52 12.008 4.764 12.518 1.00 0.00 H new ATOM 0 HG2 GLN A 52 10.191 5.679 13.478 1.00 0.00 H new ATOM 0 HG3 GLN A 52 9.538 4.118 13.937 1.00 0.00 H new ATOM 0 HE21 GLN A 52 11.013 3.005 15.758 1.00 0.00 H new ATOM 0 HE22 GLN A 52 11.332 4.058 17.140 1.00 0.00 H new ATOM 687 N CYS A 53 10.589 4.042 10.338 1.00 0.00 N ATOM 688 CA CYS A 53 10.721 4.372 8.924 1.00 0.00 C ATOM 689 C CYS A 53 11.492 5.676 8.743 1.00 0.00 C ATOM 690 O CYS A 53 11.164 6.692 9.356 1.00 0.00 O ATOM 691 CB CYS A 53 9.341 4.486 8.274 1.00 0.00 C ATOM 692 SG CYS A 53 8.054 3.474 9.074 1.00 0.00 S ATOM 0 H CYS A 53 9.908 4.610 10.841 1.00 0.00 H new ATOM 0 HA CYS A 53 11.277 3.570 8.438 1.00 0.00 H new ATOM 0 HB2 CYS A 53 9.029 5.530 8.290 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.419 4.193 7.227 1.00 0.00 H new ATOM 697 N GLN A 54 12.515 5.640 7.894 1.00 0.00 N ATOM 698 CA GLN A 54 13.331 6.820 7.628 1.00 0.00 C ATOM 699 C GLN A 54 13.129 7.298 6.194 1.00 0.00 C ATOM 700 O GLN A 54 12.345 6.719 5.444 1.00 0.00 O ATOM 701 CB GLN A 54 14.809 6.513 7.881 1.00 0.00 C ATOM 702 CG GLN A 54 15.143 6.306 9.349 1.00 0.00 C ATOM 703 CD GLN A 54 15.706 7.553 10.005 1.00 0.00 C ATOM 704 OE1 GLN A 54 16.920 7.734 10.082 1.00 0.00 O ATOM 705 NE2 GLN A 54 14.821 8.420 10.484 1.00 0.00 N ATOM 0 H GLN A 54 12.798 4.807 7.379 1.00 0.00 H new ATOM 0 HA GLN A 54 13.018 7.615 8.305 1.00 0.00 H new ATOM 0 HB2 GLN A 54 15.086 5.618 7.324 1.00 0.00 H new ATOM 0 HB3 GLN A 54 15.414 7.332 7.491 1.00 0.00 H new ATOM 0 HG2 GLN A 54 14.244 5.995 9.881 1.00 0.00 H new ATOM 0 HG3 GLN A 54 15.865 5.495 9.442 1.00 0.00 H new ATOM 0 HE21 GLN A 54 13.823 8.230 10.398 1.00 0.00 H new ATOM 0 HE22 GLN A 54 15.140 9.276 10.937 1.00 0.00 H new ATOM 714 N LYS A 55 13.835 8.359 5.816 1.00 0.00 N ATOM 715 CA LYS A 55 13.717 8.910 4.470 1.00 0.00 C ATOM 716 C LYS A 55 14.645 8.197 3.489 1.00 0.00 C ATOM 717 O LYS A 55 15.816 8.550 3.358 1.00 0.00 O ATOM 718 CB LYS A 55 14.021 10.411 4.481 1.00 0.00 C ATOM 719 CG LYS A 55 13.698 11.109 3.167 1.00 0.00 C ATOM 720 CD LYS A 55 12.224 10.982 2.812 1.00 0.00 C ATOM 721 CE LYS A 55 11.958 11.407 1.376 1.00 0.00 C ATOM 722 NZ LYS A 55 12.060 12.883 1.203 1.00 0.00 N ATOM 0 H LYS A 55 14.492 8.853 6.420 1.00 0.00 H new ATOM 0 HA LYS A 55 12.691 8.753 4.138 1.00 0.00 H new ATOM 0 HB2 LYS A 55 13.452 10.882 5.282 1.00 0.00 H new ATOM 0 HB3 LYS A 55 15.076 10.558 4.711 1.00 0.00 H new ATOM 0 HG2 LYS A 55 13.966 12.163 3.239 1.00 0.00 H new ATOM 0 HG3 LYS A 55 14.303 10.680 2.368 1.00 0.00 H new ATOM 0 HD2 LYS A 55 11.902 9.950 2.953 1.00 0.00 H new ATOM 0 HD3 LYS A 55 11.631 11.596 3.490 1.00 0.00 H new ATOM 0 HE2 LYS A 55 12.670 10.914 0.714 1.00 0.00 H new ATOM 0 HE3 LYS A 55 10.964 11.075 1.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 11.872 13.130 0.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 11.363 13.353 1.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 13.017 13.198 1.463 1.00 0.00 H new TER 736 LYS A 55