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 Set 1.1: A 16 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 1 VAL N :NH3+ 139:sc=2.74e-05 (180deg=-0.136) USER MOD Single : A 5 ASN : amide:sc= -0.775 K(o=-0.78,f=-0.04) USER MOD Single : A 7 SER OG : rot 180:sc= 0 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= 0.0225 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.138 USER MOD Single : A 17 GLN : amide:sc= -1.05 X(o=-1.1,f=-1.1) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0375 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -0.835 K(o=-0.84,f=-0.1) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 HIS : no HD1:sc= -0.584 X(o=-0.58,f=-0.25) USER MOD Single : A 40 CYS SG : rot 180:sc= 0.159 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.203 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= -4.26! K(o=-4.3!,f=-1.4) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -11.523 -7.589 5.881 1.00 0.00 N ATOM 2 CA VAL A 1 -10.611 -6.423 5.997 1.00 0.00 C ATOM 3 C VAL A 1 -10.849 -5.668 7.307 1.00 0.00 C ATOM 4 O VAL A 1 -11.993 -5.396 7.676 1.00 0.00 O ATOM 5 CB VAL A 1 -10.790 -5.454 4.808 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.191 -4.860 4.798 1.00 0.00 C ATOM 7 CG2 VAL A 1 -9.738 -4.357 4.844 1.00 0.00 C ATOM 0 H1 VAL A 1 -11.875 -7.659 4.905 1.00 0.00 H new ATOM 0 H2 VAL A 1 -11.008 -8.458 6.126 1.00 0.00 H new ATOM 0 H3 VAL A 1 -12.326 -7.468 6.531 1.00 0.00 H new ATOM 0 HA VAL A 1 -9.592 -6.809 5.988 1.00 0.00 H new ATOM 0 HB VAL A 1 -10.658 -6.021 3.887 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.292 -4.181 3.951 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.925 -5.661 4.711 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -12.360 -4.312 5.725 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -9.883 -3.686 3.997 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -9.831 -3.794 5.773 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -8.745 -4.803 4.787 1.00 0.00 H new ATOM 17 N PRO A 2 -9.771 -5.325 8.038 1.00 0.00 N ATOM 18 CA PRO A 2 -9.876 -4.606 9.314 1.00 0.00 C ATOM 19 C PRO A 2 -10.485 -3.218 9.146 1.00 0.00 C ATOM 20 O PRO A 2 -10.853 -2.569 10.125 1.00 0.00 O ATOM 21 CB PRO A 2 -8.424 -4.495 9.797 1.00 0.00 C ATOM 22 CG PRO A 2 -7.671 -5.515 9.013 1.00 0.00 C ATOM 23 CD PRO A 2 -8.370 -5.613 7.690 1.00 0.00 C ATOM 0 HA PRO A 2 -10.529 -5.126 10.015 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.027 -3.494 9.625 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.349 -4.687 10.867 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.630 -5.219 8.884 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.667 -6.477 9.525 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.976 -4.895 6.971 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.259 -6.602 7.246 1.00 0.00 H new ATOM 31 N CYS A 3 -10.584 -2.768 7.899 1.00 0.00 N ATOM 32 CA CYS A 3 -11.145 -1.455 7.602 1.00 0.00 C ATOM 33 C CYS A 3 -12.630 -1.555 7.267 1.00 0.00 C ATOM 34 O CYS A 3 -13.002 -2.031 6.194 1.00 0.00 O ATOM 35 CB CYS A 3 -10.387 -0.806 6.444 1.00 0.00 C ATOM 36 SG CYS A 3 -9.572 0.765 6.881 1.00 0.00 S ATOM 0 H CYS A 3 -10.283 -3.293 7.078 1.00 0.00 H new ATOM 0 HA CYS A 3 -11.038 -0.833 8.491 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.634 -1.505 6.079 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -11.081 -0.627 5.623 1.00 0.00 H new ATOM 41 N ASP A 4 -13.470 -1.102 8.196 1.00 0.00 N ATOM 42 CA ASP A 4 -14.919 -1.132 8.015 1.00 0.00 C ATOM 43 C ASP A 4 -15.430 -2.564 7.886 1.00 0.00 C ATOM 44 O ASP A 4 -14.652 -3.501 7.701 1.00 0.00 O ATOM 45 CB ASP A 4 -15.323 -0.319 6.783 1.00 0.00 C ATOM 46 CG ASP A 4 -16.205 0.863 7.135 1.00 0.00 C ATOM 47 OD1 ASP A 4 -15.796 1.675 7.990 1.00 0.00 O ATOM 48 OD2 ASP A 4 -17.307 0.974 6.556 1.00 0.00 O ATOM 0 H ASP A 4 -13.169 -0.708 9.087 1.00 0.00 H new ATOM 0 HA ASP A 4 -15.373 -0.685 8.899 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -14.426 0.038 6.277 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -15.849 -0.966 6.081 1.00 0.00 H new ATOM 53 N ASN A 5 -16.746 -2.725 7.986 1.00 0.00 N ATOM 54 CA ASN A 5 -17.367 -4.042 7.880 1.00 0.00 C ATOM 55 C ASN A 5 -18.492 -4.029 6.851 1.00 0.00 C ATOM 56 O ASN A 5 -19.215 -5.012 6.696 1.00 0.00 O ATOM 57 CB ASN A 5 -17.909 -4.485 9.240 1.00 0.00 C ATOM 58 CG ASN A 5 -18.757 -3.417 9.905 1.00 0.00 C ATOM 59 OD1 ASN A 5 -18.343 -2.805 10.890 1.00 0.00 O ATOM 60 ND2 ASN A 5 -19.950 -3.188 9.369 1.00 0.00 N ATOM 0 H ASN A 5 -17.403 -1.960 8.140 1.00 0.00 H new ATOM 0 HA ASN A 5 -16.606 -4.751 7.553 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -18.504 -5.389 9.113 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -17.075 -4.741 9.894 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -20.564 -2.481 9.774 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -20.253 -3.719 8.552 1.00 0.00 H new ATOM 67 N VAL A 6 -18.633 -2.908 6.151 1.00 0.00 N ATOM 68 CA VAL A 6 -19.669 -2.765 5.134 1.00 0.00 C ATOM 69 C VAL A 6 -19.112 -3.053 3.743 1.00 0.00 C ATOM 70 O VAL A 6 -19.853 -3.088 2.760 1.00 0.00 O ATOM 71 CB VAL A 6 -20.282 -1.350 5.147 1.00 0.00 C ATOM 72 CG1 VAL A 6 -21.665 -1.360 4.513 1.00 0.00 C ATOM 73 CG2 VAL A 6 -20.344 -0.804 6.566 1.00 0.00 C ATOM 0 H VAL A 6 -18.043 -2.085 6.269 1.00 0.00 H new ATOM 0 HA VAL A 6 -20.448 -3.490 5.371 1.00 0.00 H new ATOM 0 HB VAL A 6 -19.641 -0.694 4.558 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -22.081 -0.353 4.532 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -21.590 -1.703 3.481 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -22.317 -2.032 5.072 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -20.780 0.195 6.553 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -20.959 -1.460 7.182 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -19.337 -0.755 6.981 1.00 0.00 H new ATOM 83 N SER A 7 -17.801 -3.257 3.669 1.00 0.00 N ATOM 84 CA SER A 7 -17.139 -3.540 2.400 1.00 0.00 C ATOM 85 C SER A 7 -16.739 -5.009 2.308 1.00 0.00 C ATOM 86 O SER A 7 -16.522 -5.670 3.325 1.00 0.00 O ATOM 87 CB SER A 7 -15.904 -2.652 2.237 1.00 0.00 C ATOM 88 OG SER A 7 -15.532 -2.542 0.874 1.00 0.00 O ATOM 0 H SER A 7 -17.175 -3.232 4.474 1.00 0.00 H new ATOM 0 HA SER A 7 -17.843 -3.324 1.596 1.00 0.00 H new ATOM 0 HB2 SER A 7 -16.108 -1.661 2.643 1.00 0.00 H new ATOM 0 HB3 SER A 7 -15.075 -3.067 2.811 1.00 0.00 H new ATOM 0 HG SER A 7 -14.741 -1.968 0.796 1.00 0.00 H new ATOM 94 N SER A 8 -16.642 -5.514 1.081 1.00 0.00 N ATOM 95 CA SER A 8 -16.265 -6.905 0.850 1.00 0.00 C ATOM 96 C SER A 8 -15.175 -7.000 -0.215 1.00 0.00 C ATOM 97 O SER A 8 -15.446 -6.851 -1.406 1.00 0.00 O ATOM 98 CB SER A 8 -17.486 -7.722 0.423 1.00 0.00 C ATOM 99 OG SER A 8 -18.531 -7.613 1.375 1.00 0.00 O ATOM 0 H SER A 8 -16.820 -4.980 0.231 1.00 0.00 H new ATOM 0 HA SER A 8 -15.875 -7.312 1.783 1.00 0.00 H new ATOM 0 HB2 SER A 8 -17.838 -7.376 -0.549 1.00 0.00 H new ATOM 0 HB3 SER A 8 -17.204 -8.768 0.306 1.00 0.00 H new ATOM 0 HG SER A 8 -19.300 -8.143 1.078 1.00 0.00 H new ATOM 105 N CYS A 9 -13.944 -7.242 0.224 1.00 0.00 N ATOM 106 CA CYS A 9 -12.810 -7.349 -0.690 1.00 0.00 C ATOM 107 C CYS A 9 -11.693 -8.201 -0.080 1.00 0.00 C ATOM 108 O CYS A 9 -11.710 -8.486 1.119 1.00 0.00 O ATOM 109 CB CYS A 9 -12.286 -5.952 -1.032 1.00 0.00 C ATOM 110 SG CYS A 9 -13.243 -5.100 -2.327 1.00 0.00 S ATOM 0 H CYS A 9 -13.705 -7.368 1.208 1.00 0.00 H new ATOM 0 HA CYS A 9 -13.147 -7.839 -1.604 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -12.292 -5.342 -0.129 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.248 -6.033 -1.355 1.00 0.00 H new ATOM 115 N PRO A 10 -10.708 -8.631 -0.897 1.00 0.00 N ATOM 116 CA PRO A 10 -9.597 -9.461 -0.433 1.00 0.00 C ATOM 117 C PRO A 10 -8.473 -8.637 0.192 1.00 0.00 C ATOM 118 O PRO A 10 -8.550 -7.409 0.255 1.00 0.00 O ATOM 119 CB PRO A 10 -9.097 -10.153 -1.713 1.00 0.00 C ATOM 120 CG PRO A 10 -9.929 -9.617 -2.841 1.00 0.00 C ATOM 121 CD PRO A 10 -10.602 -8.372 -2.334 1.00 0.00 C ATOM 0 HA PRO A 10 -9.914 -10.153 0.347 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.040 -9.945 -1.878 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.201 -11.235 -1.635 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.307 -9.394 -3.708 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.667 -10.353 -3.160 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.013 -7.479 -2.543 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.580 -8.224 -2.793 1.00 0.00 H new ATOM 129 N SER A 11 -7.433 -9.326 0.657 1.00 0.00 N ATOM 130 CA SER A 11 -6.290 -8.670 1.287 1.00 0.00 C ATOM 131 C SER A 11 -5.639 -7.660 0.347 1.00 0.00 C ATOM 132 O SER A 11 -5.046 -6.678 0.794 1.00 0.00 O ATOM 133 CB SER A 11 -5.257 -9.709 1.722 1.00 0.00 C ATOM 134 OG SER A 11 -5.495 -10.140 3.052 1.00 0.00 O ATOM 0 H SER A 11 -7.359 -10.342 0.609 1.00 0.00 H new ATOM 0 HA SER A 11 -6.657 -8.134 2.162 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.291 -10.565 1.048 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.256 -9.284 1.648 1.00 0.00 H new ATOM 0 HG SER A 11 -4.822 -10.806 3.306 1.00 0.00 H new ATOM 140 N SER A 12 -5.750 -7.905 -0.955 1.00 0.00 N ATOM 141 CA SER A 12 -5.168 -7.013 -1.951 1.00 0.00 C ATOM 142 C SER A 12 -6.068 -5.807 -2.198 1.00 0.00 C ATOM 143 O SER A 12 -6.083 -5.242 -3.291 1.00 0.00 O ATOM 144 CB SER A 12 -4.927 -7.763 -3.262 1.00 0.00 C ATOM 145 OG SER A 12 -4.848 -9.161 -3.046 1.00 0.00 O ATOM 0 H SER A 12 -6.237 -8.712 -1.344 1.00 0.00 H new ATOM 0 HA SER A 12 -4.213 -6.656 -1.565 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.734 -7.546 -3.962 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.003 -7.411 -3.721 1.00 0.00 H new ATOM 0 HG SER A 12 -4.695 -9.616 -3.900 1.00 0.00 H new ATOM 151 N ASP A 13 -6.819 -5.417 -1.172 1.00 0.00 N ATOM 152 CA ASP A 13 -7.722 -4.278 -1.273 1.00 0.00 C ATOM 153 C ASP A 13 -7.922 -3.620 0.087 1.00 0.00 C ATOM 154 O ASP A 13 -8.408 -4.251 1.026 1.00 0.00 O ATOM 155 CB ASP A 13 -9.072 -4.723 -1.839 1.00 0.00 C ATOM 156 CG ASP A 13 -9.058 -4.843 -3.350 1.00 0.00 C ATOM 157 OD1 ASP A 13 -9.204 -3.805 -4.029 1.00 0.00 O ATOM 158 OD2 ASP A 13 -8.901 -5.974 -3.855 1.00 0.00 O ATOM 0 H ASP A 13 -6.819 -5.875 -0.260 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.273 -3.548 -1.947 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.345 -5.684 -1.404 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.840 -4.009 -1.542 1.00 0.00 H new ATOM 163 N THR A 14 -7.547 -2.348 0.190 1.00 0.00 N ATOM 164 CA THR A 14 -7.692 -1.613 1.440 1.00 0.00 C ATOM 165 C THR A 14 -8.918 -0.706 1.404 1.00 0.00 C ATOM 166 O THR A 14 -9.681 -0.712 0.436 1.00 0.00 O ATOM 167 CB THR A 14 -6.436 -0.775 1.762 1.00 0.00 C ATOM 168 OG1 THR A 14 -6.420 -0.432 3.152 1.00 0.00 O ATOM 169 CG2 THR A 14 -6.386 0.495 0.925 1.00 0.00 C ATOM 0 H THR A 14 -7.142 -1.808 -0.575 1.00 0.00 H new ATOM 0 HA THR A 14 -7.820 -2.355 2.228 1.00 0.00 H new ATOM 0 HB THR A 14 -5.561 -1.379 1.521 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.620 0.098 3.349 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.489 1.062 1.177 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.365 0.233 -0.133 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.268 1.101 1.131 1.00 0.00 H new ATOM 177 N CYS A 15 -9.105 0.066 2.472 1.00 0.00 N ATOM 178 CA CYS A 15 -10.244 0.974 2.580 1.00 0.00 C ATOM 179 C CYS A 15 -9.970 2.302 1.884 1.00 0.00 C ATOM 180 O CYS A 15 -8.981 2.978 2.167 1.00 0.00 O ATOM 181 CB CYS A 15 -10.578 1.217 4.052 1.00 0.00 C ATOM 182 SG CYS A 15 -9.128 1.603 5.087 1.00 0.00 S ATOM 0 H CYS A 15 -8.480 0.081 3.278 1.00 0.00 H new ATOM 0 HA CYS A 15 -11.094 0.505 2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -11.290 2.039 4.121 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -11.072 0.332 4.453 1.00 0.00 H new ATOM 187 N CYS A 16 -10.870 2.667 0.979 1.00 0.00 N ATOM 188 CA CYS A 16 -10.762 3.915 0.234 1.00 0.00 C ATOM 189 C CYS A 16 -12.135 4.567 0.112 1.00 0.00 C ATOM 190 O CYS A 16 -12.842 4.376 -0.879 1.00 0.00 O ATOM 191 CB CYS A 16 -10.172 3.665 -1.155 1.00 0.00 C ATOM 192 SG CYS A 16 -9.876 5.170 -2.113 1.00 0.00 S ATOM 0 H CYS A 16 -11.691 2.110 0.742 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.095 4.586 0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.231 3.125 -1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -10.848 3.018 -1.714 1.00 0.00 H new ATOM 0 HG CYS A 16 -9.375 4.856 -3.271 1.00 0.00 H new ATOM 198 N GLN A 17 -12.508 5.322 1.136 1.00 0.00 N ATOM 199 CA GLN A 17 -13.800 5.996 1.167 1.00 0.00 C ATOM 200 C GLN A 17 -13.869 7.107 0.124 1.00 0.00 C ATOM 201 O GLN A 17 -12.842 7.621 -0.321 1.00 0.00 O ATOM 202 CB GLN A 17 -14.055 6.561 2.564 1.00 0.00 C ATOM 203 CG GLN A 17 -15.523 6.816 2.861 1.00 0.00 C ATOM 204 CD GLN A 17 -15.804 8.259 3.233 1.00 0.00 C ATOM 205 OE1 GLN A 17 -16.854 8.806 2.896 1.00 0.00 O ATOM 206 NE2 GLN A 17 -14.864 8.887 3.932 1.00 0.00 N ATOM 0 H GLN A 17 -11.931 5.484 1.961 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.574 5.267 0.927 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -13.659 5.867 3.305 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -13.503 7.495 2.675 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -16.118 6.548 1.988 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -15.843 6.166 3.676 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -14.008 8.397 4.191 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -14.999 9.859 4.209 1.00 0.00 H new ATOM 215 N LEU A 18 -15.089 7.469 -0.262 1.00 0.00 N ATOM 216 CA LEU A 18 -15.301 8.515 -1.256 1.00 0.00 C ATOM 217 C LEU A 18 -15.839 9.786 -0.604 1.00 0.00 C ATOM 218 O LEU A 18 -15.805 9.929 0.618 1.00 0.00 O ATOM 219 CB LEU A 18 -16.271 8.027 -2.337 1.00 0.00 C ATOM 220 CG LEU A 18 -15.951 6.651 -2.924 1.00 0.00 C ATOM 221 CD1 LEU A 18 -17.033 6.226 -3.904 1.00 0.00 C ATOM 222 CD2 LEU A 18 -14.588 6.660 -3.604 1.00 0.00 C ATOM 0 H LEU A 18 -15.947 7.052 0.100 1.00 0.00 H new ATOM 0 HA LEU A 18 -14.341 8.747 -1.717 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -17.276 8.000 -1.916 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -16.284 8.756 -3.147 1.00 0.00 H new ATOM 0 HG LEU A 18 -15.921 5.929 -2.108 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -16.789 5.245 -4.312 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -17.992 6.177 -3.388 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -17.094 6.951 -4.715 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -14.380 5.672 -4.015 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -14.588 7.395 -4.409 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -13.820 6.919 -2.876 1.00 0.00 H new ATOM 234 N THR A 19 -16.333 10.706 -1.428 1.00 0.00 N ATOM 235 CA THR A 19 -16.876 11.966 -0.933 1.00 0.00 C ATOM 236 C THR A 19 -18.393 11.897 -0.791 1.00 0.00 C ATOM 237 O THR A 19 -19.122 12.675 -1.408 1.00 0.00 O ATOM 238 CB THR A 19 -16.510 13.138 -1.863 1.00 0.00 C ATOM 239 OG1 THR A 19 -16.483 12.692 -3.224 1.00 0.00 O ATOM 240 CG2 THR A 19 -15.156 13.726 -1.490 1.00 0.00 C ATOM 0 H THR A 19 -16.368 10.602 -2.442 1.00 0.00 H new ATOM 0 HA THR A 19 -16.432 12.137 0.048 1.00 0.00 H new ATOM 0 HB THR A 19 -17.268 13.913 -1.748 1.00 0.00 H new ATOM 0 HG1 THR A 19 -16.251 13.443 -3.810 1.00 0.00 H new ATOM 0 HG21 THR A 19 -14.921 14.552 -2.161 1.00 0.00 H new ATOM 0 HG22 THR A 19 -15.188 14.091 -0.463 1.00 0.00 H new ATOM 0 HG23 THR A 19 -14.389 12.957 -1.578 1.00 0.00 H new ATOM 248 N SER A 20 -18.864 10.962 0.029 1.00 0.00 N ATOM 249 CA SER A 20 -20.295 10.789 0.257 1.00 0.00 C ATOM 250 C SER A 20 -20.546 9.853 1.434 1.00 0.00 C ATOM 251 O SER A 20 -21.339 10.157 2.326 1.00 0.00 O ATOM 252 CB SER A 20 -20.973 10.236 -1.000 1.00 0.00 C ATOM 253 OG SER A 20 -22.374 10.132 -0.820 1.00 0.00 O ATOM 0 H SER A 20 -18.274 10.311 0.548 1.00 0.00 H new ATOM 0 HA SER A 20 -20.720 11.765 0.491 1.00 0.00 H new ATOM 0 HB2 SER A 20 -20.760 10.887 -1.848 1.00 0.00 H new ATOM 0 HB3 SER A 20 -20.560 9.256 -1.238 1.00 0.00 H new ATOM 0 HG SER A 20 -22.783 9.778 -1.637 1.00 0.00 H new ATOM 259 N GLY A 21 -19.862 8.713 1.428 1.00 0.00 N ATOM 260 CA GLY A 21 -20.020 7.744 2.496 1.00 0.00 C ATOM 261 C GLY A 21 -19.739 6.329 2.033 1.00 0.00 C ATOM 262 O GLY A 21 -19.710 5.399 2.838 1.00 0.00 O ATOM 0 H GLY A 21 -19.200 8.443 0.701 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -19.347 7.996 3.315 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -21.035 7.801 2.888 1.00 0.00 H new ATOM 266 N GLU A 22 -19.531 6.168 0.729 1.00 0.00 N ATOM 267 CA GLU A 22 -19.250 4.858 0.157 1.00 0.00 C ATOM 268 C GLU A 22 -17.805 4.450 0.420 1.00 0.00 C ATOM 269 O GLU A 22 -16.904 5.288 0.431 1.00 0.00 O ATOM 270 CB GLU A 22 -19.523 4.866 -1.349 1.00 0.00 C ATOM 271 CG GLU A 22 -20.669 3.959 -1.763 1.00 0.00 C ATOM 272 CD GLU A 22 -21.957 4.721 -2.002 1.00 0.00 C ATOM 273 OE1 GLU A 22 -21.928 5.711 -2.764 1.00 0.00 O ATOM 274 OE2 GLU A 22 -22.995 4.329 -1.429 1.00 0.00 O ATOM 0 H GLU A 22 -19.552 6.929 0.050 1.00 0.00 H new ATOM 0 HA GLU A 22 -19.908 4.132 0.635 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -19.745 5.885 -1.664 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -18.619 4.559 -1.875 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -20.394 3.424 -2.672 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -20.833 3.210 -0.989 1.00 0.00 H new ATOM 281 N TRP A 23 -17.593 3.157 0.636 1.00 0.00 N ATOM 282 CA TRP A 23 -16.256 2.636 0.902 1.00 0.00 C ATOM 283 C TRP A 23 -15.769 1.764 -0.250 1.00 0.00 C ATOM 284 O TRP A 23 -16.247 0.646 -0.439 1.00 0.00 O ATOM 285 CB TRP A 23 -16.254 1.831 2.202 1.00 0.00 C ATOM 286 CG TRP A 23 -16.511 2.666 3.418 1.00 0.00 C ATOM 287 CD1 TRP A 23 -17.719 3.114 3.865 1.00 0.00 C ATOM 288 CD2 TRP A 23 -15.533 3.154 4.345 1.00 0.00 C ATOM 289 NE1 TRP A 23 -17.555 3.852 5.013 1.00 0.00 N ATOM 290 CE2 TRP A 23 -16.222 3.889 5.328 1.00 0.00 C ATOM 291 CE3 TRP A 23 -14.144 3.038 4.440 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -15.567 4.509 6.389 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -13.496 3.653 5.494 1.00 0.00 C ATOM 294 CH2 TRP A 23 -14.207 4.379 6.458 1.00 0.00 C ATOM 0 H TRP A 23 -18.328 2.450 0.632 1.00 0.00 H new ATOM 0 HA TRP A 23 -15.576 3.482 1.002 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -17.013 1.051 2.139 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -15.291 1.331 2.310 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -18.667 2.917 3.386 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -18.303 4.299 5.543 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -13.587 2.478 3.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -16.113 5.072 7.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.422 3.572 5.576 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.671 4.845 7.272 1.00 0.00 H new ATOM 305 N GLY A 24 -14.811 2.282 -1.015 1.00 0.00 N ATOM 306 CA GLY A 24 -14.272 1.534 -2.134 1.00 0.00 C ATOM 307 C GLY A 24 -12.964 0.852 -1.790 1.00 0.00 C ATOM 308 O GLY A 24 -12.207 1.341 -0.953 1.00 0.00 O ATOM 0 H GLY A 24 -14.400 3.206 -0.879 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -14.998 0.785 -2.451 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -14.118 2.207 -2.978 1.00 0.00 H new ATOM 312 N CYS A 25 -12.694 -0.277 -2.433 1.00 0.00 N ATOM 313 CA CYS A 25 -11.464 -1.019 -2.181 1.00 0.00 C ATOM 314 C CYS A 25 -10.331 -0.516 -3.068 1.00 0.00 C ATOM 315 O CYS A 25 -10.499 -0.361 -4.278 1.00 0.00 O ATOM 316 CB CYS A 25 -11.681 -2.513 -2.419 1.00 0.00 C ATOM 317 SG CYS A 25 -13.240 -3.159 -1.739 1.00 0.00 S ATOM 0 H CYS A 25 -13.307 -0.698 -3.131 1.00 0.00 H new ATOM 0 HA CYS A 25 -11.187 -0.860 -1.139 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -11.658 -2.705 -3.492 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -10.850 -3.064 -1.979 1.00 0.00 H new ATOM 322 N CYS A 26 -9.178 -0.262 -2.458 1.00 0.00 N ATOM 323 CA CYS A 26 -8.016 0.223 -3.197 1.00 0.00 C ATOM 324 C CYS A 26 -7.223 -0.942 -3.788 1.00 0.00 C ATOM 325 O CYS A 26 -7.231 -2.044 -3.244 1.00 0.00 O ATOM 326 CB CYS A 26 -7.118 1.058 -2.284 1.00 0.00 C ATOM 327 SG CYS A 26 -6.778 2.722 -2.905 1.00 0.00 S ATOM 0 H CYS A 26 -9.023 -0.383 -1.457 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.371 0.849 -4.016 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -7.587 1.137 -1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.173 0.534 -2.144 1.00 0.00 H new ATOM 0 HG CYS A 26 -6.013 3.351 -2.063 1.00 0.00 H new ATOM 333 N PRO A 27 -6.528 -0.714 -4.919 1.00 0.00 N ATOM 334 CA PRO A 27 -5.733 -1.754 -5.586 1.00 0.00 C ATOM 335 C PRO A 27 -4.506 -2.174 -4.778 1.00 0.00 C ATOM 336 O PRO A 27 -3.634 -2.876 -5.291 1.00 0.00 O ATOM 337 CB PRO A 27 -5.297 -1.096 -6.905 1.00 0.00 C ATOM 338 CG PRO A 27 -6.142 0.127 -7.042 1.00 0.00 C ATOM 339 CD PRO A 27 -6.467 0.562 -5.644 1.00 0.00 C ATOM 0 HA PRO A 27 -6.312 -2.668 -5.718 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.238 -0.840 -6.884 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -5.445 -1.771 -7.748 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.610 0.911 -7.581 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -7.050 -0.087 -7.605 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -5.702 1.224 -5.237 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.413 1.101 -5.597 1.00 0.00 H new ATOM 347 N ILE A 28 -4.445 -1.740 -3.518 1.00 0.00 N ATOM 348 CA ILE A 28 -3.325 -2.068 -2.636 1.00 0.00 C ATOM 349 C ILE A 28 -2.023 -1.432 -3.133 1.00 0.00 C ATOM 350 O ILE A 28 -1.811 -1.292 -4.339 1.00 0.00 O ATOM 351 CB ILE A 28 -3.153 -3.605 -2.486 1.00 0.00 C ATOM 352 CG1 ILE A 28 -3.079 -3.994 -1.006 1.00 0.00 C ATOM 353 CG2 ILE A 28 -1.916 -4.104 -3.224 1.00 0.00 C ATOM 354 CD1 ILE A 28 -4.346 -3.699 -0.233 1.00 0.00 C ATOM 0 H ILE A 28 -5.162 -1.158 -3.084 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.555 -1.655 -1.654 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.025 -4.080 -2.935 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -2.858 -5.059 -0.930 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -2.249 -3.462 -0.541 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.827 -5.183 -3.097 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -2.006 -3.869 -4.285 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.029 -3.617 -2.818 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.217 -4.002 0.806 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.558 -2.631 -0.276 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -5.177 -4.252 -0.671 1.00 0.00 H new ATOM 366 N PRO A 29 -1.129 -1.034 -2.208 1.00 0.00 N ATOM 367 CA PRO A 29 0.141 -0.417 -2.548 1.00 0.00 C ATOM 368 C PRO A 29 1.269 -1.440 -2.622 1.00 0.00 C ATOM 369 O PRO A 29 1.066 -2.565 -3.083 1.00 0.00 O ATOM 370 CB PRO A 29 0.354 0.544 -1.379 1.00 0.00 C ATOM 371 CG PRO A 29 -0.346 -0.083 -0.211 1.00 0.00 C ATOM 372 CD PRO A 29 -1.278 -1.148 -0.751 1.00 0.00 C ATOM 0 HA PRO A 29 0.136 0.064 -3.526 1.00 0.00 H new ATOM 0 HB2 PRO A 29 1.415 0.681 -1.173 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.058 1.529 -1.601 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.376 -0.520 0.478 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.905 0.667 0.348 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.000 -2.141 -0.396 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -2.308 -0.975 -0.439 1.00 0.00 H new ATOM 380 N GLU A 30 2.454 -1.051 -2.161 1.00 0.00 N ATOM 381 CA GLU A 30 3.604 -1.945 -2.170 1.00 0.00 C ATOM 382 C GLU A 30 3.370 -3.126 -1.234 1.00 0.00 C ATOM 383 O GLU A 30 3.734 -3.083 -0.059 1.00 0.00 O ATOM 384 CB GLU A 30 4.868 -1.190 -1.756 1.00 0.00 C ATOM 385 CG GLU A 30 5.235 -0.054 -2.698 1.00 0.00 C ATOM 386 CD GLU A 30 4.869 1.308 -2.143 1.00 0.00 C ATOM 387 OE1 GLU A 30 3.907 1.389 -1.350 1.00 0.00 O ATOM 388 OE2 GLU A 30 5.544 2.296 -2.501 1.00 0.00 O ATOM 0 H GLU A 30 2.641 -0.125 -1.778 1.00 0.00 H new ATOM 0 HA GLU A 30 3.737 -2.324 -3.183 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.729 -0.788 -0.752 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.700 -1.892 -1.705 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.306 -0.085 -2.897 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.729 -0.201 -3.652 1.00 0.00 H new ATOM 395 N ALA A 31 2.752 -4.177 -1.764 1.00 0.00 N ATOM 396 CA ALA A 31 2.459 -5.369 -0.977 1.00 0.00 C ATOM 397 C ALA A 31 3.656 -6.313 -0.945 1.00 0.00 C ATOM 398 O ALA A 31 4.708 -6.017 -1.513 1.00 0.00 O ATOM 399 CB ALA A 31 1.238 -6.082 -1.536 1.00 0.00 C ATOM 0 H ALA A 31 2.445 -4.227 -2.735 1.00 0.00 H new ATOM 0 HA ALA A 31 2.248 -5.057 0.046 1.00 0.00 H new ATOM 0 HB1 ALA A 31 1.030 -6.970 -0.939 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.378 -5.413 -1.502 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.429 -6.375 -2.568 1.00 0.00 H new ATOM 405 N VAL A 32 3.488 -7.451 -0.278 1.00 0.00 N ATOM 406 CA VAL A 32 4.553 -8.442 -0.170 1.00 0.00 C ATOM 407 C VAL A 32 4.388 -9.544 -1.215 1.00 0.00 C ATOM 408 O VAL A 32 3.269 -9.896 -1.586 1.00 0.00 O ATOM 409 CB VAL A 32 4.585 -9.080 1.232 1.00 0.00 C ATOM 410 CG1 VAL A 32 4.848 -8.025 2.295 1.00 0.00 C ATOM 411 CG2 VAL A 32 3.284 -9.816 1.517 1.00 0.00 C ATOM 0 H VAL A 32 2.623 -7.710 0.196 1.00 0.00 H new ATOM 0 HA VAL A 32 5.493 -7.918 -0.345 1.00 0.00 H new ATOM 0 HB VAL A 32 5.400 -9.804 1.259 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.867 -8.496 3.278 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.809 -7.547 2.103 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.057 -7.275 2.267 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.327 -10.259 2.512 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.451 -9.115 1.468 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.141 -10.602 0.776 1.00 0.00 H new ATOM 421 N CYS A 33 5.511 -10.086 -1.682 1.00 0.00 N ATOM 422 CA CYS A 33 5.491 -11.150 -2.681 1.00 0.00 C ATOM 423 C CYS A 33 6.885 -11.734 -2.893 1.00 0.00 C ATOM 424 O CYS A 33 7.857 -10.998 -3.065 1.00 0.00 O ATOM 425 CB CYS A 33 4.946 -10.624 -4.010 1.00 0.00 C ATOM 426 SG CYS A 33 5.579 -8.996 -4.475 1.00 0.00 S ATOM 0 H CYS A 33 6.445 -9.805 -1.384 1.00 0.00 H new ATOM 0 HA CYS A 33 4.838 -11.940 -2.311 1.00 0.00 H new ATOM 0 HB2 CYS A 33 5.191 -11.336 -4.798 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.859 -10.576 -3.951 1.00 0.00 H new ATOM 0 HG CYS A 33 5.062 -8.638 -5.613 1.00 0.00 H new ATOM 432 N CYS A 34 6.971 -13.060 -2.886 1.00 0.00 N ATOM 433 CA CYS A 34 8.243 -13.747 -3.085 1.00 0.00 C ATOM 434 C CYS A 34 8.033 -15.080 -3.798 1.00 0.00 C ATOM 435 O CYS A 34 6.913 -15.416 -4.186 1.00 0.00 O ATOM 436 CB CYS A 34 8.945 -13.976 -1.744 1.00 0.00 C ATOM 437 SG CYS A 34 7.820 -14.063 -0.314 1.00 0.00 S ATOM 0 H CYS A 34 6.174 -13.681 -2.745 1.00 0.00 H new ATOM 0 HA CYS A 34 8.874 -13.114 -3.710 1.00 0.00 H new ATOM 0 HB2 CYS A 34 9.515 -14.903 -1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.661 -13.171 -1.580 1.00 0.00 H new ATOM 442 N SER A 35 9.117 -15.833 -3.967 1.00 0.00 N ATOM 443 CA SER A 35 9.057 -17.132 -4.635 1.00 0.00 C ATOM 444 C SER A 35 8.468 -17.000 -6.037 1.00 0.00 C ATOM 445 O SER A 35 8.466 -15.917 -6.622 1.00 0.00 O ATOM 446 CB SER A 35 8.229 -18.119 -3.808 1.00 0.00 C ATOM 447 OG SER A 35 8.340 -17.844 -2.423 1.00 0.00 O ATOM 0 H SER A 35 10.049 -15.566 -3.650 1.00 0.00 H new ATOM 0 HA SER A 35 10.075 -17.512 -4.725 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.183 -18.063 -4.110 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.565 -19.137 -4.008 1.00 0.00 H new ATOM 0 HG SER A 35 7.801 -18.487 -1.917 1.00 0.00 H new ATOM 453 N ASP A 36 7.970 -18.112 -6.572 1.00 0.00 N ATOM 454 CA ASP A 36 7.377 -18.124 -7.904 1.00 0.00 C ATOM 455 C ASP A 36 5.858 -18.232 -7.825 1.00 0.00 C ATOM 456 O ASP A 36 5.137 -17.454 -8.448 1.00 0.00 O ATOM 457 CB ASP A 36 7.941 -19.286 -8.725 1.00 0.00 C ATOM 458 CG ASP A 36 7.983 -18.983 -10.211 1.00 0.00 C ATOM 459 OD1 ASP A 36 7.629 -17.849 -10.597 1.00 0.00 O ATOM 460 OD2 ASP A 36 8.371 -19.880 -10.988 1.00 0.00 O ATOM 0 H ASP A 36 7.966 -19.017 -6.102 1.00 0.00 H new ATOM 0 HA ASP A 36 7.630 -17.184 -8.395 1.00 0.00 H new ATOM 0 HB2 ASP A 36 8.947 -19.518 -8.376 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.333 -20.175 -8.556 1.00 0.00 H new ATOM 465 N HIS A 37 5.379 -19.203 -7.052 1.00 0.00 N ATOM 466 CA HIS A 37 3.945 -19.414 -6.887 1.00 0.00 C ATOM 467 C HIS A 37 3.293 -18.213 -6.212 1.00 0.00 C ATOM 468 O HIS A 37 3.974 -17.376 -5.619 1.00 0.00 O ATOM 469 CB HIS A 37 3.684 -20.684 -6.072 1.00 0.00 C ATOM 470 CG HIS A 37 4.149 -20.598 -4.649 1.00 0.00 C ATOM 471 ND1 HIS A 37 3.360 -20.963 -3.578 1.00 0.00 N ATOM 472 CD2 HIS A 37 5.329 -20.193 -4.122 1.00 0.00 C ATOM 473 CE1 HIS A 37 4.033 -20.786 -2.455 1.00 0.00 C ATOM 474 NE2 HIS A 37 5.230 -20.320 -2.758 1.00 0.00 N ATOM 0 H HIS A 37 5.964 -19.856 -6.530 1.00 0.00 H new ATOM 0 HA HIS A 37 3.503 -19.533 -7.876 1.00 0.00 H new ATOM 0 HB2 HIS A 37 2.615 -20.898 -6.083 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.182 -21.524 -6.557 1.00 0.00 H new ATOM 0 HD2 HIS A 37 6.188 -19.837 -4.672 1.00 0.00 H new ATOM 0 HE1 HIS A 37 3.666 -20.988 -1.459 1.00 0.00 H new ATOM 0 HE2 HIS A 37 5.963 -20.091 -2.087 1.00 0.00 H new ATOM 483 N GLN A 38 1.969 -18.131 -6.309 1.00 0.00 N ATOM 484 CA GLN A 38 1.227 -17.027 -5.711 1.00 0.00 C ATOM 485 C GLN A 38 0.931 -17.296 -4.238 1.00 0.00 C ATOM 486 O GLN A 38 0.060 -18.101 -3.905 1.00 0.00 O ATOM 487 CB GLN A 38 -0.078 -16.792 -6.473 1.00 0.00 C ATOM 488 CG GLN A 38 -0.261 -15.354 -6.931 1.00 0.00 C ATOM 489 CD GLN A 38 -0.612 -15.251 -8.403 1.00 0.00 C ATOM 490 OE1 GLN A 38 0.270 -15.207 -9.261 1.00 0.00 O ATOM 491 NE2 GLN A 38 -1.905 -15.211 -8.702 1.00 0.00 N ATOM 0 H GLN A 38 1.389 -18.815 -6.795 1.00 0.00 H new ATOM 0 HA GLN A 38 1.845 -16.132 -5.776 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.105 -17.448 -7.343 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.917 -17.072 -5.836 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -1.048 -14.886 -6.340 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.656 -14.796 -6.740 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.602 -15.250 -7.958 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -2.201 -15.141 -9.675 1.00 0.00 H new ATOM 500 N HIS A 39 1.661 -16.613 -3.361 1.00 0.00 N ATOM 501 CA HIS A 39 1.483 -16.769 -1.921 1.00 0.00 C ATOM 502 C HIS A 39 2.239 -15.685 -1.162 1.00 0.00 C ATOM 503 O HIS A 39 3.455 -15.771 -0.983 1.00 0.00 O ATOM 504 CB HIS A 39 1.960 -18.152 -1.470 1.00 0.00 C ATOM 505 CG HIS A 39 0.897 -18.970 -0.801 1.00 0.00 C ATOM 506 ND1 HIS A 39 1.138 -20.214 -0.255 1.00 0.00 N ATOM 507 CD2 HIS A 39 -0.417 -18.719 -0.588 1.00 0.00 C ATOM 508 CE1 HIS A 39 0.021 -20.691 0.263 1.00 0.00 C ATOM 509 NE2 HIS A 39 -0.937 -19.803 0.075 1.00 0.00 N ATOM 0 H HIS A 39 2.384 -15.944 -3.624 1.00 0.00 H new ATOM 0 HA HIS A 39 0.420 -16.672 -1.699 1.00 0.00 H new ATOM 0 HB2 HIS A 39 2.334 -18.698 -2.336 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.798 -18.031 -0.784 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.956 -17.831 -0.885 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -0.090 -21.645 0.756 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.907 -19.905 0.374 1.00 0.00 H new ATOM 518 N CYS A 40 1.512 -14.664 -0.720 1.00 0.00 N ATOM 519 CA CYS A 40 2.116 -13.560 0.018 1.00 0.00 C ATOM 520 C CYS A 40 2.152 -13.858 1.513 1.00 0.00 C ATOM 521 O CYS A 40 1.278 -14.548 2.040 1.00 0.00 O ATOM 522 CB CYS A 40 1.340 -12.266 -0.234 1.00 0.00 C ATOM 523 SG CYS A 40 -0.448 -12.492 -0.381 1.00 0.00 S ATOM 0 H CYS A 40 0.505 -14.578 -0.860 1.00 0.00 H new ATOM 0 HA CYS A 40 3.140 -13.439 -0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.541 -11.570 0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.713 -11.804 -1.148 1.00 0.00 H new ATOM 0 HG CYS A 40 -1.015 -11.341 -0.591 1.00 0.00 H new ATOM 529 N CYS A 41 3.166 -13.331 2.190 1.00 0.00 N ATOM 530 CA CYS A 41 3.318 -13.536 3.627 1.00 0.00 C ATOM 531 C CYS A 41 2.404 -12.591 4.405 1.00 0.00 C ATOM 532 O CYS A 41 1.968 -11.568 3.877 1.00 0.00 O ATOM 533 CB CYS A 41 4.776 -13.317 4.040 1.00 0.00 C ATOM 534 SG CYS A 41 5.920 -14.607 3.449 1.00 0.00 S ATOM 0 H CYS A 41 3.896 -12.758 1.767 1.00 0.00 H new ATOM 0 HA CYS A 41 3.034 -14.562 3.861 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.108 -12.351 3.661 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.831 -13.269 5.128 1.00 0.00 H new ATOM 539 N PRO A 42 2.099 -12.920 5.676 1.00 0.00 N ATOM 540 CA PRO A 42 1.231 -12.089 6.520 1.00 0.00 C ATOM 541 C PRO A 42 1.655 -10.624 6.526 1.00 0.00 C ATOM 542 O PRO A 42 2.806 -10.299 6.232 1.00 0.00 O ATOM 543 CB PRO A 42 1.400 -12.701 7.911 1.00 0.00 C ATOM 544 CG PRO A 42 1.757 -14.124 7.654 1.00 0.00 C ATOM 545 CD PRO A 42 2.573 -14.123 6.390 1.00 0.00 C ATOM 0 HA PRO A 42 0.201 -12.083 6.164 1.00 0.00 H new ATOM 0 HB2 PRO A 42 2.181 -12.192 8.476 1.00 0.00 H new ATOM 0 HB3 PRO A 42 0.482 -12.621 8.493 1.00 0.00 H new ATOM 0 HG2 PRO A 42 2.326 -14.540 8.486 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.863 -14.737 7.541 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.641 -14.070 6.601 1.00 0.00 H new ATOM 0 HD3 PRO A 42 2.409 -15.028 5.805 1.00 0.00 H new ATOM 553 N GLN A 43 0.717 -9.744 6.860 1.00 0.00 N ATOM 554 CA GLN A 43 0.990 -8.311 6.903 1.00 0.00 C ATOM 555 C GLN A 43 2.047 -7.988 7.954 1.00 0.00 C ATOM 556 O GLN A 43 1.864 -8.265 9.140 1.00 0.00 O ATOM 557 CB GLN A 43 -0.294 -7.535 7.201 1.00 0.00 C ATOM 558 CG GLN A 43 -0.480 -6.306 6.325 1.00 0.00 C ATOM 559 CD GLN A 43 -1.937 -6.026 6.015 1.00 0.00 C ATOM 560 OE1 GLN A 43 -2.677 -5.521 6.858 1.00 0.00 O ATOM 561 NE2 GLN A 43 -2.357 -6.353 4.798 1.00 0.00 N ATOM 0 H GLN A 43 -0.240 -9.998 7.105 1.00 0.00 H new ATOM 0 HA GLN A 43 1.371 -8.011 5.927 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -1.149 -8.198 7.068 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -0.289 -7.228 8.247 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -0.046 -5.440 6.824 1.00 0.00 H new ATOM 0 HG3 GLN A 43 0.066 -6.444 5.392 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -1.709 -6.770 4.130 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -3.328 -6.187 4.532 1.00 0.00 H new ATOM 570 N GLY A 44 3.153 -7.401 7.509 1.00 0.00 N ATOM 571 CA GLY A 44 4.227 -7.048 8.420 1.00 0.00 C ATOM 572 C GLY A 44 5.280 -8.134 8.519 1.00 0.00 C ATOM 573 O GLY A 44 6.303 -7.957 9.180 1.00 0.00 O ATOM 0 H GLY A 44 3.325 -7.163 6.532 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.694 -6.122 8.085 1.00 0.00 H new ATOM 0 HA3 GLY A 44 3.812 -6.856 9.410 1.00 0.00 H new ATOM 577 N TYR A 45 5.028 -9.259 7.859 1.00 0.00 N ATOM 578 CA TYR A 45 5.958 -10.383 7.872 1.00 0.00 C ATOM 579 C TYR A 45 6.875 -10.343 6.650 1.00 0.00 C ATOM 580 O TYR A 45 6.769 -9.449 5.811 1.00 0.00 O ATOM 581 CB TYR A 45 5.186 -11.704 7.901 1.00 0.00 C ATOM 582 CG TYR A 45 4.678 -12.089 9.277 1.00 0.00 C ATOM 583 CD1 TYR A 45 3.929 -11.199 10.040 1.00 0.00 C ATOM 584 CD2 TYR A 45 4.943 -13.344 9.807 1.00 0.00 C ATOM 585 CE1 TYR A 45 3.462 -11.551 11.293 1.00 0.00 C ATOM 586 CE2 TYR A 45 4.479 -13.703 11.059 1.00 0.00 C ATOM 587 CZ TYR A 45 3.740 -12.805 11.797 1.00 0.00 C ATOM 588 OH TYR A 45 3.276 -13.159 13.043 1.00 0.00 O ATOM 0 H TYR A 45 4.185 -9.417 7.307 1.00 0.00 H new ATOM 0 HA TYR A 45 6.573 -10.307 8.769 1.00 0.00 H new ATOM 0 HB2 TYR A 45 4.339 -11.634 7.218 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.831 -12.499 7.527 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.709 -10.217 9.647 1.00 0.00 H new ATOM 0 HD2 TYR A 45 5.521 -14.052 9.232 1.00 0.00 H new ATOM 0 HE1 TYR A 45 2.883 -10.848 11.874 1.00 0.00 H new ATOM 0 HE2 TYR A 45 4.695 -14.684 11.457 1.00 0.00 H new ATOM 0 HH TYR A 45 3.557 -14.075 13.249 1.00 0.00 H new ATOM 598 N THR A 46 7.773 -11.320 6.560 1.00 0.00 N ATOM 599 CA THR A 46 8.709 -11.403 5.443 1.00 0.00 C ATOM 600 C THR A 46 9.002 -12.856 5.084 1.00 0.00 C ATOM 601 O THR A 46 8.702 -13.767 5.856 1.00 0.00 O ATOM 602 CB THR A 46 10.035 -10.687 5.764 1.00 0.00 C ATOM 603 OG1 THR A 46 10.903 -10.726 4.624 1.00 0.00 O ATOM 604 CG2 THR A 46 10.726 -11.335 6.955 1.00 0.00 C ATOM 0 H THR A 46 7.872 -12.066 7.248 1.00 0.00 H new ATOM 0 HA THR A 46 8.236 -10.908 4.595 1.00 0.00 H new ATOM 0 HB THR A 46 9.810 -9.650 6.014 1.00 0.00 H new ATOM 0 HG1 THR A 46 11.743 -10.267 4.836 1.00 0.00 H new ATOM 0 HG21 THR A 46 11.660 -10.812 7.163 1.00 0.00 H new ATOM 0 HG22 THR A 46 10.076 -11.278 7.828 1.00 0.00 H new ATOM 0 HG23 THR A 46 10.938 -12.380 6.729 1.00 0.00 H new ATOM 612 N CYS A 47 9.591 -13.069 3.911 1.00 0.00 N ATOM 613 CA CYS A 47 9.924 -14.414 3.453 1.00 0.00 C ATOM 614 C CYS A 47 11.324 -14.813 3.911 1.00 0.00 C ATOM 615 O CYS A 47 12.309 -14.155 3.574 1.00 0.00 O ATOM 616 CB CYS A 47 9.827 -14.494 1.928 1.00 0.00 C ATOM 617 SG CYS A 47 8.858 -13.147 1.172 1.00 0.00 S ATOM 0 H CYS A 47 9.848 -12.327 3.260 1.00 0.00 H new ATOM 0 HA CYS A 47 9.208 -15.110 3.891 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.833 -14.482 1.510 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.378 -15.449 1.653 1.00 0.00 H new ATOM 622 N VAL A 48 11.405 -15.893 4.685 1.00 0.00 N ATOM 623 CA VAL A 48 12.685 -16.376 5.194 1.00 0.00 C ATOM 624 C VAL A 48 13.030 -17.746 4.615 1.00 0.00 C ATOM 625 O VAL A 48 12.158 -18.600 4.452 1.00 0.00 O ATOM 626 CB VAL A 48 12.678 -16.468 6.732 1.00 0.00 C ATOM 627 CG1 VAL A 48 12.443 -15.098 7.348 1.00 0.00 C ATOM 628 CG2 VAL A 48 11.625 -17.459 7.206 1.00 0.00 C ATOM 0 H VAL A 48 10.600 -16.449 4.973 1.00 0.00 H new ATOM 0 HA VAL A 48 13.440 -15.654 4.883 1.00 0.00 H new ATOM 0 HB VAL A 48 13.654 -16.827 7.058 1.00 0.00 H new ATOM 0 HG11 VAL A 48 12.441 -15.183 8.435 1.00 0.00 H new ATOM 0 HG12 VAL A 48 13.237 -14.419 7.038 1.00 0.00 H new ATOM 0 HG13 VAL A 48 11.482 -14.709 7.013 1.00 0.00 H new ATOM 0 HG21 VAL A 48 11.636 -17.509 8.295 1.00 0.00 H new ATOM 0 HG22 VAL A 48 10.641 -17.134 6.868 1.00 0.00 H new ATOM 0 HG23 VAL A 48 11.842 -18.445 6.795 1.00 0.00 H new ATOM 638 N ALA A 49 14.310 -17.945 4.307 1.00 0.00 N ATOM 639 CA ALA A 49 14.784 -19.209 3.747 1.00 0.00 C ATOM 640 C ALA A 49 14.028 -19.573 2.473 1.00 0.00 C ATOM 641 O ALA A 49 14.070 -20.718 2.024 1.00 0.00 O ATOM 642 CB ALA A 49 14.652 -20.324 4.775 1.00 0.00 C ATOM 0 H ALA A 49 15.040 -17.244 4.436 1.00 0.00 H new ATOM 0 HA ALA A 49 15.836 -19.086 3.488 1.00 0.00 H new ATOM 0 HB1 ALA A 49 15.009 -21.260 4.345 1.00 0.00 H new ATOM 0 HB2 ALA A 49 15.247 -20.080 5.655 1.00 0.00 H new ATOM 0 HB3 ALA A 49 13.606 -20.432 5.062 1.00 0.00 H new ATOM 648 N GLU A 50 13.341 -18.590 1.894 1.00 0.00 N ATOM 649 CA GLU A 50 12.576 -18.806 0.669 1.00 0.00 C ATOM 650 C GLU A 50 11.617 -19.985 0.822 1.00 0.00 C ATOM 651 O GLU A 50 11.802 -21.031 0.199 1.00 0.00 O ATOM 652 CB GLU A 50 13.522 -19.052 -0.509 1.00 0.00 C ATOM 653 CG GLU A 50 13.845 -17.800 -1.305 1.00 0.00 C ATOM 654 CD GLU A 50 13.831 -18.041 -2.802 1.00 0.00 C ATOM 655 OE1 GLU A 50 14.363 -19.082 -3.240 1.00 0.00 O ATOM 656 OE2 GLU A 50 13.290 -17.188 -3.537 1.00 0.00 O ATOM 0 H GLU A 50 13.299 -17.637 2.254 1.00 0.00 H new ATOM 0 HA GLU A 50 11.988 -17.909 0.475 1.00 0.00 H new ATOM 0 HB2 GLU A 50 14.450 -19.483 -0.134 1.00 0.00 H new ATOM 0 HB3 GLU A 50 13.074 -19.790 -1.175 1.00 0.00 H new ATOM 0 HG2 GLU A 50 13.123 -17.021 -1.059 1.00 0.00 H new ATOM 0 HG3 GLU A 50 14.826 -17.429 -1.010 1.00 0.00 H new ATOM 663 N GLY A 51 10.594 -19.810 1.654 1.00 0.00 N ATOM 664 CA GLY A 51 9.626 -20.870 1.871 1.00 0.00 C ATOM 665 C GLY A 51 8.588 -20.507 2.914 1.00 0.00 C ATOM 666 O GLY A 51 7.387 -20.607 2.665 1.00 0.00 O ATOM 0 H GLY A 51 10.419 -18.954 2.181 1.00 0.00 H new ATOM 0 HA2 GLY A 51 9.126 -21.098 0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 51 10.148 -21.775 2.182 1.00 0.00 H new ATOM 670 N GLN A 52 9.052 -20.085 4.087 1.00 0.00 N ATOM 671 CA GLN A 52 8.154 -19.705 5.173 1.00 0.00 C ATOM 672 C GLN A 52 8.167 -18.194 5.383 1.00 0.00 C ATOM 673 O GLN A 52 8.834 -17.464 4.651 1.00 0.00 O ATOM 674 CB GLN A 52 8.548 -20.421 6.467 1.00 0.00 C ATOM 675 CG GLN A 52 10.050 -20.558 6.658 1.00 0.00 C ATOM 676 CD GLN A 52 10.439 -21.881 7.287 1.00 0.00 C ATOM 677 OE1 GLN A 52 10.065 -22.177 8.422 1.00 0.00 O ATOM 678 NE2 GLN A 52 11.194 -22.686 6.550 1.00 0.00 N ATOM 0 H GLN A 52 10.044 -19.998 4.310 1.00 0.00 H new ATOM 0 HA GLN A 52 7.143 -20.006 4.899 1.00 0.00 H new ATOM 0 HB2 GLN A 52 8.131 -19.876 7.314 1.00 0.00 H new ATOM 0 HB3 GLN A 52 8.098 -21.414 6.474 1.00 0.00 H new ATOM 0 HG2 GLN A 52 10.546 -20.459 5.692 1.00 0.00 H new ATOM 0 HG3 GLN A 52 10.409 -19.742 7.285 1.00 0.00 H new ATOM 0 HE21 GLN A 52 11.481 -22.400 5.614 1.00 0.00 H new ATOM 0 HE22 GLN A 52 11.487 -23.590 6.920 1.00 0.00 H new ATOM 687 N CYS A 53 7.423 -17.731 6.383 1.00 0.00 N ATOM 688 CA CYS A 53 7.352 -16.304 6.681 1.00 0.00 C ATOM 689 C CYS A 53 7.593 -16.038 8.165 1.00 0.00 C ATOM 690 O CYS A 53 7.064 -16.741 9.027 1.00 0.00 O ATOM 691 CB CYS A 53 5.991 -15.740 6.267 1.00 0.00 C ATOM 692 SG CYS A 53 5.463 -16.223 4.590 1.00 0.00 S ATOM 0 H CYS A 53 6.863 -18.320 6.999 1.00 0.00 H new ATOM 0 HA CYS A 53 8.135 -15.805 6.111 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.239 -16.073 6.983 1.00 0.00 H new ATOM 0 HB3 CYS A 53 6.028 -14.652 6.325 1.00 0.00 H new ATOM 697 N GLN A 54 8.392 -15.014 8.452 1.00 0.00 N ATOM 698 CA GLN A 54 8.705 -14.647 9.830 1.00 0.00 C ATOM 699 C GLN A 54 8.290 -13.205 10.111 1.00 0.00 C ATOM 700 O GLN A 54 7.872 -12.484 9.206 1.00 0.00 O ATOM 701 CB GLN A 54 10.199 -14.824 10.104 1.00 0.00 C ATOM 702 CG GLN A 54 10.605 -16.271 10.336 1.00 0.00 C ATOM 703 CD GLN A 54 11.995 -16.402 10.929 1.00 0.00 C ATOM 704 OE1 GLN A 54 12.258 -17.298 11.731 1.00 0.00 O ATOM 705 NE2 GLN A 54 12.895 -15.508 10.535 1.00 0.00 N ATOM 0 H GLN A 54 8.835 -14.423 7.748 1.00 0.00 H new ATOM 0 HA GLN A 54 8.145 -15.306 10.493 1.00 0.00 H new ATOM 0 HB2 GLN A 54 10.765 -14.427 9.261 1.00 0.00 H new ATOM 0 HB3 GLN A 54 10.473 -14.233 10.978 1.00 0.00 H new ATOM 0 HG2 GLN A 54 9.884 -16.744 11.003 1.00 0.00 H new ATOM 0 HG3 GLN A 54 10.566 -16.811 9.390 1.00 0.00 H new ATOM 0 HE21 GLN A 54 12.634 -14.782 9.868 1.00 0.00 H new ATOM 0 HE22 GLN A 54 13.847 -15.548 10.899 1.00 0.00 H new ATOM 714 N LYS A 55 8.402 -12.793 11.369 1.00 0.00 N ATOM 715 CA LYS A 55 8.030 -11.439 11.764 1.00 0.00 C ATOM 716 C LYS A 55 9.187 -10.462 11.560 1.00 0.00 C ATOM 717 O LYS A 55 9.865 -10.081 12.515 1.00 0.00 O ATOM 718 CB LYS A 55 7.580 -11.414 13.227 1.00 0.00 C ATOM 719 CG LYS A 55 6.209 -10.785 13.434 1.00 0.00 C ATOM 720 CD LYS A 55 6.131 -9.392 12.825 1.00 0.00 C ATOM 721 CE LYS A 55 5.319 -8.448 13.697 1.00 0.00 C ATOM 722 NZ LYS A 55 6.145 -7.835 14.771 1.00 0.00 N ATOM 0 H LYS A 55 8.747 -13.376 12.132 1.00 0.00 H new ATOM 0 HA LYS A 55 7.202 -11.125 11.128 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.564 -12.434 13.611 1.00 0.00 H new ATOM 0 HB3 LYS A 55 8.315 -10.864 13.815 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.445 -11.421 12.986 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.992 -10.729 14.501 1.00 0.00 H new ATOM 0 HD2 LYS A 55 7.137 -8.994 12.695 1.00 0.00 H new ATOM 0 HD3 LYS A 55 5.681 -9.452 11.834 1.00 0.00 H new ATOM 0 HE2 LYS A 55 4.888 -7.662 13.077 1.00 0.00 H new ATOM 0 HE3 LYS A 55 4.488 -8.992 14.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 5.554 -7.198 15.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 6.536 -8.583 15.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 6.924 -7.294 14.344 1.00 0.00 H new TER 736 LYS A 55