USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, 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 ASP N :NH3+ 128:sc= 0.127 (180deg=-0.728) USER MOD Single : A 8 LYS NZ :NH3+ 151:sc=-0.00607 (180deg=-0.968) USER MOD Single : A 10 SER OG : rot 180:sc= -0.289 USER MOD Single : A 11 GLN : amide:sc= -0.434 K(o=-0.43,f=-4.1!) USER MOD Single : A 12 THR OG1 : rot 37:sc= 0.378 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.105 X(o=-0.1,f=-0.074) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0443 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -1.53 K(o=-1.5,f=-5.8!) USER MOD Single : A 35 SER OG : rot 63:sc= 0.256 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.833 6.387 -5.931 1.00 0.00 N ATOM 2 CA ASP A 1 -11.755 6.176 -4.455 1.00 0.00 C ATOM 3 C ASP A 1 -10.309 5.887 -4.039 1.00 0.00 C ATOM 4 O ASP A 1 -9.575 5.217 -4.736 1.00 0.00 O ATOM 5 CB ASP A 1 -12.646 4.966 -4.182 1.00 0.00 C ATOM 6 CG ASP A 1 -12.188 3.788 -5.047 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.697 3.653 -6.147 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.334 3.044 -4.594 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.568 5.770 -6.332 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.070 7.380 -6.128 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.915 6.158 -6.363 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.077 7.053 -3.893 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.598 4.696 -3.127 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.685 5.210 -4.402 1.00 0.00 H new ATOM 16 N CYS A 2 -9.895 6.391 -2.906 1.00 0.00 N ATOM 17 CA CYS A 2 -8.496 6.143 -2.451 1.00 0.00 C ATOM 18 C CYS A 2 -8.410 4.820 -1.692 1.00 0.00 C ATOM 19 O CYS A 2 -9.406 4.191 -1.401 1.00 0.00 O ATOM 20 CB CYS A 2 -8.168 7.307 -1.515 1.00 0.00 C ATOM 21 SG CYS A 2 -6.786 8.258 -2.185 1.00 0.00 S ATOM 0 H CYS A 2 -10.463 6.961 -2.279 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.801 6.079 -3.288 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.041 7.949 -1.398 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.915 6.929 -0.524 1.00 0.00 H new ATOM 26 N VAL A 3 -7.223 4.399 -1.360 1.00 0.00 N ATOM 27 CA VAL A 3 -7.064 3.123 -0.609 1.00 0.00 C ATOM 28 C VAL A 3 -6.145 3.350 0.591 1.00 0.00 C ATOM 29 O VAL A 3 -5.319 4.244 0.589 1.00 0.00 O ATOM 30 CB VAL A 3 -6.426 2.155 -1.604 1.00 0.00 C ATOM 31 CG1 VAL A 3 -6.574 0.725 -1.087 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.126 2.278 -2.960 1.00 0.00 C ATOM 0 H VAL A 3 -6.353 4.885 -1.577 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.009 2.738 -0.225 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.369 2.397 -1.717 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.119 0.033 -1.796 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.077 0.634 -0.121 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.632 0.486 -0.975 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.670 1.587 -3.669 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.183 2.037 -2.847 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.024 3.298 -3.331 1.00 0.00 H new ATOM 42 N ARG A 4 -6.281 2.557 1.622 1.00 0.00 N ATOM 43 CA ARG A 4 -5.413 2.748 2.821 1.00 0.00 C ATOM 44 C ARG A 4 -4.450 1.569 2.992 1.00 0.00 C ATOM 45 O ARG A 4 -4.248 0.772 2.097 1.00 0.00 O ATOM 46 CB ARG A 4 -6.384 2.838 4.005 1.00 0.00 C ATOM 47 CG ARG A 4 -6.809 1.433 4.451 1.00 0.00 C ATOM 48 CD ARG A 4 -8.277 1.456 4.882 1.00 0.00 C ATOM 49 NE ARG A 4 -8.726 0.040 4.784 1.00 0.00 N ATOM 50 CZ ARG A 4 -9.740 -0.375 5.495 1.00 0.00 C ATOM 51 NH1 ARG A 4 -9.739 -0.210 6.788 1.00 0.00 N ATOM 52 NH2 ARG A 4 -10.753 -0.952 4.911 1.00 0.00 N ATOM 0 H ARG A 4 -6.951 1.790 1.686 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.791 3.639 2.736 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.910 3.363 4.834 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.262 3.418 3.721 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.670 0.723 3.635 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.182 1.097 5.277 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.385 1.835 5.898 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.869 2.104 4.235 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.242 -0.606 4.161 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.947 0.243 7.244 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.530 -0.534 7.344 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.754 -1.079 3.899 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.545 -1.276 5.466 1.00 0.00 H new ATOM 66 N PHE A 5 -3.852 1.468 4.145 1.00 0.00 N ATOM 67 CA PHE A 5 -2.887 0.365 4.414 1.00 0.00 C ATOM 68 C PHE A 5 -3.407 -0.979 3.888 1.00 0.00 C ATOM 69 O PHE A 5 -4.558 -1.326 4.063 1.00 0.00 O ATOM 70 CB PHE A 5 -2.775 0.328 5.939 1.00 0.00 C ATOM 71 CG PHE A 5 -1.325 0.218 6.340 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.470 -0.652 5.653 1.00 0.00 C ATOM 73 CD2 PHE A 5 -0.836 0.986 7.403 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.873 -0.754 6.031 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.507 0.886 7.779 1.00 0.00 C ATOM 76 CZ PHE A 5 1.361 0.015 7.094 1.00 0.00 C ATOM 0 H PHE A 5 -3.992 2.112 4.924 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.931 0.533 3.918 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.213 1.229 6.367 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.337 -0.518 6.334 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.847 -1.244 4.832 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.496 1.656 7.933 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.533 -1.426 5.503 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.885 1.481 8.598 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.398 -0.064 7.386 1.00 0.00 H new ATOM 86 N TRP A 6 -2.549 -1.744 3.264 1.00 0.00 N ATOM 87 CA TRP A 6 -2.964 -3.083 2.737 1.00 0.00 C ATOM 88 C TRP A 6 -4.190 -2.955 1.834 1.00 0.00 C ATOM 89 O TRP A 6 -5.263 -3.437 2.145 1.00 0.00 O ATOM 90 CB TRP A 6 -3.286 -3.926 3.977 1.00 0.00 C ATOM 91 CG TRP A 6 -2.280 -3.644 5.051 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.503 -2.870 6.135 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.904 -4.113 5.159 1.00 0.00 C ATOM 94 NE1 TRP A 6 -1.351 -2.826 6.899 1.00 0.00 N ATOM 95 CE2 TRP A 6 -0.338 -3.578 6.341 1.00 0.00 C ATOM 96 CE3 TRP A 6 -0.098 -4.939 4.357 1.00 0.00 C ATOM 97 CZ2 TRP A 6 0.978 -3.852 6.714 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.227 -5.220 4.730 1.00 0.00 C ATOM 99 CH2 TRP A 6 1.763 -4.677 5.906 1.00 0.00 C ATOM 0 H TRP A 6 -1.573 -1.499 3.095 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.181 -3.539 2.131 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.289 -3.696 4.335 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.274 -4.986 3.722 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.430 -2.367 6.367 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.261 -2.301 7.769 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.500 -5.361 3.448 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.386 -3.430 7.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.836 -5.858 4.107 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.782 -4.897 6.187 1.00 0.00 H new ATOM 110 N GLY A 7 -4.027 -2.323 0.708 1.00 0.00 N ATOM 111 CA GLY A 7 -5.156 -2.167 -0.243 1.00 0.00 C ATOM 112 C GLY A 7 -4.660 -2.495 -1.653 1.00 0.00 C ATOM 113 O GLY A 7 -3.712 -1.913 -2.138 1.00 0.00 O ATOM 0 H GLY A 7 -3.149 -1.903 0.404 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.976 -2.830 0.033 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.543 -1.149 -0.206 1.00 0.00 H new ATOM 117 N LYS A 8 -5.288 -3.434 -2.306 1.00 0.00 N ATOM 118 CA LYS A 8 -4.851 -3.823 -3.683 1.00 0.00 C ATOM 119 C LYS A 8 -4.408 -2.591 -4.476 1.00 0.00 C ATOM 120 O LYS A 8 -5.158 -1.655 -4.669 1.00 0.00 O ATOM 121 CB LYS A 8 -6.087 -4.453 -4.327 1.00 0.00 C ATOM 122 CG LYS A 8 -5.820 -5.935 -4.605 1.00 0.00 C ATOM 123 CD LYS A 8 -5.988 -6.736 -3.314 1.00 0.00 C ATOM 124 CE LYS A 8 -6.597 -8.104 -3.635 1.00 0.00 C ATOM 125 NZ LYS A 8 -5.719 -8.677 -4.692 1.00 0.00 N ATOM 0 H LYS A 8 -6.089 -3.953 -1.946 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.002 -4.507 -3.663 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.948 -4.345 -3.668 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.330 -3.936 -5.255 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.509 -6.303 -5.366 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.812 -6.066 -4.998 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.023 -6.862 -2.824 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.630 -6.195 -2.619 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.620 -8.743 -2.752 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.625 -8.006 -3.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.730 -9.715 -4.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.066 -8.385 -5.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.747 -8.332 -4.560 1.00 0.00 H new ATOM 139 N CYS A 9 -3.181 -2.583 -4.924 1.00 0.00 N ATOM 140 CA CYS A 9 -2.668 -1.412 -5.694 1.00 0.00 C ATOM 141 C CYS A 9 -1.656 -1.879 -6.747 1.00 0.00 C ATOM 142 O CYS A 9 -0.741 -2.623 -6.453 1.00 0.00 O ATOM 143 CB CYS A 9 -1.997 -0.528 -4.633 1.00 0.00 C ATOM 144 SG CYS A 9 -0.780 0.575 -5.400 1.00 0.00 S ATOM 0 H CYS A 9 -2.510 -3.339 -4.790 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.450 -0.879 -6.234 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.752 0.061 -4.112 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.509 -1.154 -3.886 1.00 0.00 H new ATOM 149 N SER A 10 -1.809 -1.445 -7.968 1.00 0.00 N ATOM 150 CA SER A 10 -0.853 -1.864 -9.033 1.00 0.00 C ATOM 151 C SER A 10 -0.920 -0.901 -10.221 1.00 0.00 C ATOM 152 O SER A 10 0.087 -0.410 -10.694 1.00 0.00 O ATOM 153 CB SER A 10 -1.308 -3.262 -9.448 1.00 0.00 C ATOM 154 OG SER A 10 -2.639 -3.196 -9.943 1.00 0.00 O ATOM 0 H SER A 10 -2.554 -0.819 -8.274 1.00 0.00 H new ATOM 0 HA SER A 10 0.179 -1.859 -8.683 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.643 -3.661 -10.214 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.258 -3.941 -8.597 1.00 0.00 H new ATOM 0 HG SER A 10 -2.933 -4.091 -10.212 1.00 0.00 H new ATOM 160 N GLN A 11 -2.098 -0.631 -10.713 1.00 0.00 N ATOM 161 CA GLN A 11 -2.227 0.295 -11.875 1.00 0.00 C ATOM 162 C GLN A 11 -1.651 1.670 -11.526 1.00 0.00 C ATOM 163 O GLN A 11 -1.015 1.849 -10.506 1.00 0.00 O ATOM 164 CB GLN A 11 -3.728 0.394 -12.141 1.00 0.00 C ATOM 165 CG GLN A 11 -4.156 -0.736 -13.082 1.00 0.00 C ATOM 166 CD GLN A 11 -3.554 -0.503 -14.468 1.00 0.00 C ATOM 167 OE1 GLN A 11 -2.942 0.519 -14.713 1.00 0.00 O ATOM 168 NE2 GLN A 11 -3.701 -1.412 -15.391 1.00 0.00 N ATOM 0 H GLN A 11 -2.977 -1.011 -10.361 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.682 -0.064 -12.748 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.279 0.329 -11.203 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.966 1.361 -12.584 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.825 -1.697 -12.687 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.243 -0.776 -13.148 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.214 -2.269 -15.185 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.303 -1.266 -16.319 1.00 0.00 H new ATOM 177 N THR A 12 -1.864 2.641 -12.374 1.00 0.00 N ATOM 178 CA THR A 12 -1.326 4.005 -12.101 1.00 0.00 C ATOM 179 C THR A 12 -2.192 4.730 -11.069 1.00 0.00 C ATOM 180 O THR A 12 -3.395 4.828 -11.212 1.00 0.00 O ATOM 181 CB THR A 12 -1.390 4.723 -13.451 1.00 0.00 C ATOM 182 OG1 THR A 12 -2.713 4.647 -13.961 1.00 0.00 O ATOM 183 CG2 THR A 12 -0.423 4.056 -14.429 1.00 0.00 C ATOM 0 H THR A 12 -2.388 2.548 -13.244 1.00 0.00 H new ATOM 0 HA THR A 12 -0.315 3.975 -11.693 1.00 0.00 H new ATOM 0 HB THR A 12 -1.110 5.769 -13.324 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.353 4.729 -13.223 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.468 4.567 -15.391 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.591 4.114 -14.034 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.702 3.010 -14.560 1.00 0.00 H new ATOM 191 N SER A 13 -1.589 5.249 -10.036 1.00 0.00 N ATOM 192 CA SER A 13 -2.376 5.978 -9.002 1.00 0.00 C ATOM 193 C SER A 13 -3.499 5.091 -8.457 1.00 0.00 C ATOM 194 O SER A 13 -4.596 5.072 -8.978 1.00 0.00 O ATOM 195 CB SER A 13 -2.956 7.185 -9.735 1.00 0.00 C ATOM 196 OG SER A 13 -3.181 8.238 -8.806 1.00 0.00 O ATOM 0 H SER A 13 -0.585 5.200 -9.863 1.00 0.00 H new ATOM 0 HA SER A 13 -1.765 6.268 -8.147 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.270 7.514 -10.516 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.890 6.912 -10.226 1.00 0.00 H new ATOM 0 HG SER A 13 -3.552 9.014 -9.275 1.00 0.00 H new ATOM 202 N ASP A 14 -3.235 4.362 -7.407 1.00 0.00 N ATOM 203 CA ASP A 14 -4.288 3.483 -6.823 1.00 0.00 C ATOM 204 C ASP A 14 -4.676 3.988 -5.432 1.00 0.00 C ATOM 205 O ASP A 14 -5.666 4.672 -5.264 1.00 0.00 O ATOM 206 CB ASP A 14 -3.641 2.100 -6.734 1.00 0.00 C ATOM 207 CG ASP A 14 -4.376 1.131 -7.659 1.00 0.00 C ATOM 208 OD1 ASP A 14 -5.162 0.344 -7.159 1.00 0.00 O ATOM 209 OD2 ASP A 14 -4.142 1.192 -8.855 1.00 0.00 O ATOM 0 H ASP A 14 -2.335 4.337 -6.928 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.199 3.467 -7.422 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.590 2.160 -7.015 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.676 1.736 -5.707 1.00 0.00 H new ATOM 215 N CYS A 15 -3.900 3.660 -4.434 1.00 0.00 N ATOM 216 CA CYS A 15 -4.221 4.129 -3.054 1.00 0.00 C ATOM 217 C CYS A 15 -3.974 5.635 -2.951 1.00 0.00 C ATOM 218 O CYS A 15 -3.707 6.297 -3.934 1.00 0.00 O ATOM 219 CB CYS A 15 -3.263 3.361 -2.140 1.00 0.00 C ATOM 220 SG CYS A 15 -1.579 3.989 -2.359 1.00 0.00 S ATOM 0 H CYS A 15 -3.059 3.089 -4.514 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.262 3.954 -2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.570 3.471 -1.100 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.298 2.297 -2.372 1.00 0.00 H new ATOM 225 N CYS A 16 -4.055 6.187 -1.773 1.00 0.00 N ATOM 226 CA CYS A 16 -3.818 7.651 -1.628 1.00 0.00 C ATOM 227 C CYS A 16 -2.315 7.956 -1.640 1.00 0.00 C ATOM 228 O CYS A 16 -1.506 7.094 -1.366 1.00 0.00 O ATOM 229 CB CYS A 16 -4.433 8.026 -0.282 1.00 0.00 C ATOM 230 SG CYS A 16 -5.899 9.055 -0.551 1.00 0.00 S ATOM 0 H CYS A 16 -4.274 5.692 -0.909 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.259 8.219 -2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.704 7.126 0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.705 8.564 0.325 1.00 0.00 H new ATOM 235 N PRO A 17 -1.992 9.186 -1.967 1.00 0.00 N ATOM 236 CA PRO A 17 -0.574 9.625 -2.029 1.00 0.00 C ATOM 237 C PRO A 17 0.106 9.493 -0.667 1.00 0.00 C ATOM 238 O PRO A 17 1.302 9.663 -0.543 1.00 0.00 O ATOM 239 CB PRO A 17 -0.698 11.102 -2.419 1.00 0.00 C ATOM 240 CG PRO A 17 -2.190 11.453 -2.570 1.00 0.00 C ATOM 241 CD PRO A 17 -3.025 10.199 -2.290 1.00 0.00 C ATOM 0 HA PRO A 17 0.027 9.033 -2.720 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.237 11.733 -1.659 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.170 11.291 -3.353 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.462 12.249 -1.877 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.390 11.823 -3.576 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.717 10.350 -1.462 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.621 9.908 -3.155 1.00 0.00 H new ATOM 249 N HIS A 18 -0.642 9.214 0.361 1.00 0.00 N ATOM 250 CA HIS A 18 -0.025 9.102 1.707 1.00 0.00 C ATOM 251 C HIS A 18 0.441 7.666 1.966 1.00 0.00 C ATOM 252 O HIS A 18 0.691 7.277 3.090 1.00 0.00 O ATOM 253 CB HIS A 18 -1.133 9.502 2.671 1.00 0.00 C ATOM 254 CG HIS A 18 -0.707 10.741 3.404 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.790 10.860 4.782 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.193 11.929 2.951 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.337 12.086 5.108 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.040 12.778 4.029 1.00 0.00 N ATOM 0 H HIS A 18 -1.650 9.059 0.327 1.00 0.00 H new ATOM 0 HA HIS A 18 0.858 9.732 1.816 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.060 9.684 2.127 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.331 8.695 3.376 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.001 12.169 1.916 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.285 12.464 6.118 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.418 13.725 4.001 1.00 0.00 H new ATOM 267 N LEU A 19 0.561 6.879 0.931 1.00 0.00 N ATOM 268 CA LEU A 19 1.017 5.470 1.109 1.00 0.00 C ATOM 269 C LEU A 19 1.929 5.056 -0.049 1.00 0.00 C ATOM 270 O LEU A 19 2.266 5.849 -0.907 1.00 0.00 O ATOM 271 CB LEU A 19 -0.265 4.633 1.095 1.00 0.00 C ATOM 272 CG LEU A 19 -1.222 5.137 2.175 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.275 6.045 1.540 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.909 3.943 2.840 1.00 0.00 C ATOM 0 H LEU A 19 0.363 7.151 -0.032 1.00 0.00 H new ATOM 0 HA LEU A 19 1.586 5.337 2.029 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.741 4.695 0.116 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.027 3.583 1.267 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.664 5.699 2.924 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.958 6.404 2.310 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.784 6.894 1.065 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.835 5.484 0.792 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.592 4.299 3.611 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.468 3.381 2.091 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.157 3.296 3.292 1.00 0.00 H new ATOM 286 N ALA A 20 2.323 3.812 -0.086 1.00 0.00 N ATOM 287 CA ALA A 20 3.200 3.329 -1.188 1.00 0.00 C ATOM 288 C ALA A 20 2.699 1.969 -1.670 1.00 0.00 C ATOM 289 O ALA A 20 2.113 1.218 -0.918 1.00 0.00 O ATOM 290 CB ALA A 20 4.594 3.202 -0.572 1.00 0.00 C ATOM 0 H ALA A 20 2.072 3.105 0.606 1.00 0.00 H new ATOM 0 HA ALA A 20 3.206 4.002 -2.046 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.295 2.850 -1.328 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.918 4.175 -0.202 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.563 2.491 0.254 1.00 0.00 H new ATOM 296 N CYS A 21 2.908 1.644 -2.915 1.00 0.00 N ATOM 297 CA CYS A 21 2.424 0.333 -3.423 1.00 0.00 C ATOM 298 C CYS A 21 3.461 -0.761 -3.165 1.00 0.00 C ATOM 299 O CYS A 21 3.707 -1.606 -4.001 1.00 0.00 O ATOM 300 CB CYS A 21 2.213 0.545 -4.923 1.00 0.00 C ATOM 301 SG CYS A 21 0.897 -0.549 -5.515 1.00 0.00 S ATOM 0 H CYS A 21 3.391 2.227 -3.599 1.00 0.00 H new ATOM 0 HA CYS A 21 1.509 0.011 -2.926 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.951 1.585 -5.120 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.138 0.342 -5.462 1.00 0.00 H new ATOM 306 N LYS A 22 4.062 -0.760 -2.005 1.00 0.00 N ATOM 307 CA LYS A 22 5.067 -1.813 -1.694 1.00 0.00 C ATOM 308 C LYS A 22 4.391 -3.185 -1.712 1.00 0.00 C ATOM 309 O LYS A 22 3.278 -3.346 -1.258 1.00 0.00 O ATOM 310 CB LYS A 22 5.576 -1.480 -0.291 1.00 0.00 C ATOM 311 CG LYS A 22 6.592 -0.337 -0.368 1.00 0.00 C ATOM 312 CD LYS A 22 7.989 -0.912 -0.614 1.00 0.00 C ATOM 313 CE LYS A 22 9.046 0.120 -0.212 1.00 0.00 C ATOM 314 NZ LYS A 22 10.164 -0.679 0.360 1.00 0.00 N ATOM 0 H LYS A 22 3.900 -0.078 -1.264 1.00 0.00 H new ATOM 0 HA LYS A 22 5.882 -1.842 -2.418 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.742 -1.196 0.351 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.037 -2.360 0.157 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.323 0.349 -1.171 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.581 0.237 0.559 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.123 -1.828 -0.039 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.105 -1.176 -1.665 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.376 0.702 -1.072 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.651 0.826 0.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.929 -0.041 0.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.821 -1.218 1.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.524 -1.337 -0.360 1.00 0.00 H new ATOM 328 N SER A 23 5.052 -4.174 -2.246 1.00 0.00 N ATOM 329 CA SER A 23 4.437 -5.533 -2.303 1.00 0.00 C ATOM 330 C SER A 23 5.471 -6.623 -2.005 1.00 0.00 C ATOM 331 O SER A 23 6.187 -7.075 -2.878 1.00 0.00 O ATOM 332 CB SER A 23 3.918 -5.669 -3.733 1.00 0.00 C ATOM 333 OG SER A 23 3.722 -4.375 -4.288 1.00 0.00 O ATOM 0 H SER A 23 5.988 -4.102 -2.645 1.00 0.00 H new ATOM 0 HA SER A 23 3.648 -5.649 -1.560 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.629 -6.233 -4.338 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.981 -6.226 -3.740 1.00 0.00 H new ATOM 0 HG SER A 23 3.390 -4.460 -5.206 1.00 0.00 H new ATOM 339 N LYS A 24 5.535 -7.064 -0.778 1.00 0.00 N ATOM 340 CA LYS A 24 6.498 -8.141 -0.407 1.00 0.00 C ATOM 341 C LYS A 24 5.816 -9.092 0.578 1.00 0.00 C ATOM 342 O LYS A 24 6.439 -9.651 1.460 1.00 0.00 O ATOM 343 CB LYS A 24 7.676 -7.426 0.261 1.00 0.00 C ATOM 344 CG LYS A 24 8.062 -6.190 -0.555 1.00 0.00 C ATOM 345 CD LYS A 24 9.048 -5.334 0.246 1.00 0.00 C ATOM 346 CE LYS A 24 10.462 -5.526 -0.308 1.00 0.00 C ATOM 347 NZ LYS A 24 11.293 -4.516 0.403 1.00 0.00 N ATOM 0 H LYS A 24 4.957 -6.722 -0.010 1.00 0.00 H new ATOM 0 HA LYS A 24 6.830 -8.726 -1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.408 -7.134 1.276 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.527 -8.102 0.339 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.512 -6.492 -1.501 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.172 -5.608 -0.796 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.763 -4.283 0.188 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.018 -5.615 1.299 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.825 -6.537 -0.123 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.488 -5.370 -1.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.278 -4.585 0.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.928 -3.563 0.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.254 -4.693 1.427 1.00 0.00 H new ATOM 361 N TRP A 25 4.532 -9.262 0.430 1.00 0.00 N ATOM 362 CA TRP A 25 3.761 -10.154 1.344 1.00 0.00 C ATOM 363 C TRP A 25 2.253 -9.904 1.161 1.00 0.00 C ATOM 364 O TRP A 25 1.514 -10.831 0.899 1.00 0.00 O ATOM 365 CB TRP A 25 4.229 -9.801 2.762 1.00 0.00 C ATOM 366 CG TRP A 25 3.185 -10.203 3.758 1.00 0.00 C ATOM 367 CD1 TRP A 25 2.621 -9.378 4.665 1.00 0.00 C ATOM 368 CD2 TRP A 25 2.578 -11.511 3.957 1.00 0.00 C ATOM 369 NE1 TRP A 25 1.702 -10.096 5.411 1.00 0.00 N ATOM 370 CE2 TRP A 25 1.641 -11.417 5.012 1.00 0.00 C ATOM 371 CE3 TRP A 25 2.749 -12.760 3.332 1.00 0.00 C ATOM 372 CZ2 TRP A 25 0.900 -12.521 5.433 1.00 0.00 C ATOM 373 CZ3 TRP A 25 2.004 -13.874 3.753 1.00 0.00 C ATOM 374 CH2 TRP A 25 1.080 -13.756 4.801 1.00 0.00 C ATOM 0 H TRP A 25 3.974 -8.814 -0.297 1.00 0.00 H new ATOM 0 HA TRP A 25 3.929 -11.211 1.138 1.00 0.00 H new ATOM 0 HB2 TRP A 25 5.168 -10.309 2.981 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.421 -8.731 2.835 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.849 -8.330 4.789 1.00 0.00 H new ATOM 0 HE1 TRP A 25 1.139 -9.698 6.163 1.00 0.00 H new ATOM 0 HE3 TRP A 25 3.458 -12.863 2.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 0.191 -12.423 6.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.144 -14.828 3.266 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.509 -14.616 5.119 1.00 0.00 H new ATOM 385 N PRO A 26 1.834 -8.659 1.282 1.00 0.00 N ATOM 386 CA PRO A 26 0.400 -8.324 1.098 1.00 0.00 C ATOM 387 C PRO A 26 -0.086 -8.793 -0.273 1.00 0.00 C ATOM 388 O PRO A 26 -1.272 -8.883 -0.528 1.00 0.00 O ATOM 389 CB PRO A 26 0.399 -6.800 1.170 1.00 0.00 C ATOM 390 CG PRO A 26 1.839 -6.311 1.400 1.00 0.00 C ATOM 391 CD PRO A 26 2.744 -7.531 1.607 1.00 0.00 C ATOM 0 HA PRO A 26 -0.254 -8.795 1.831 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.001 -6.379 0.247 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.248 -6.461 1.979 1.00 0.00 H new ATOM 0 HG2 PRO A 26 2.181 -5.727 0.545 1.00 0.00 H new ATOM 0 HG3 PRO A 26 1.882 -5.657 2.271 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.614 -7.508 0.951 1.00 0.00 H new ATOM 0 HD3 PRO A 26 3.118 -7.591 2.629 1.00 0.00 H new ATOM 399 N ARG A 27 0.830 -9.090 -1.153 1.00 0.00 N ATOM 400 CA ARG A 27 0.464 -9.564 -2.516 1.00 0.00 C ATOM 401 C ARG A 27 -0.227 -8.464 -3.338 1.00 0.00 C ATOM 402 O ARG A 27 -1.370 -8.588 -3.731 1.00 0.00 O ATOM 403 CB ARG A 27 -0.460 -10.766 -2.294 1.00 0.00 C ATOM 404 CG ARG A 27 0.356 -12.049 -2.453 1.00 0.00 C ATOM 405 CD ARG A 27 -0.317 -13.187 -1.678 1.00 0.00 C ATOM 406 NE ARG A 27 -1.763 -13.077 -2.007 1.00 0.00 N ATOM 407 CZ ARG A 27 -2.630 -13.844 -1.403 1.00 0.00 C ATOM 408 NH1 ARG A 27 -2.302 -14.453 -0.297 1.00 0.00 N ATOM 409 NH2 ARG A 27 -3.824 -14.004 -1.906 1.00 0.00 N ATOM 0 H ARG A 27 1.833 -9.023 -0.981 1.00 0.00 H new ATOM 0 HA ARG A 27 1.348 -9.837 -3.092 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.905 -10.722 -1.300 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.281 -10.749 -3.011 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.437 -12.312 -3.508 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.370 -11.895 -2.084 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.082 -14.157 -1.975 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.148 -13.088 -0.606 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.078 -12.402 -2.704 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.369 -14.330 0.096 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.979 -15.052 0.175 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.080 -13.530 -2.772 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.500 -14.603 -1.433 1.00 0.00 H new ATOM 423 N ASN A 28 0.496 -7.410 -3.638 1.00 0.00 N ATOM 424 CA ASN A 28 -0.053 -6.298 -4.485 1.00 0.00 C ATOM 425 C ASN A 28 -1.021 -5.371 -3.734 1.00 0.00 C ATOM 426 O ASN A 28 -2.219 -5.477 -3.871 1.00 0.00 O ATOM 427 CB ASN A 28 -0.786 -6.994 -5.636 1.00 0.00 C ATOM 428 CG ASN A 28 -0.812 -6.072 -6.858 1.00 0.00 C ATOM 429 OD1 ASN A 28 -1.798 -5.407 -7.109 1.00 0.00 O ATOM 430 ND2 ASN A 28 0.237 -6.002 -7.632 1.00 0.00 N ATOM 0 H ASN A 28 1.458 -7.270 -3.328 1.00 0.00 H new ATOM 0 HA ASN A 28 0.760 -5.651 -4.815 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.287 -7.931 -5.885 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.803 -7.244 -5.335 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.229 -5.389 -8.447 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.064 -6.560 -7.421 1.00 0.00 H new ATOM 437 N ILE A 29 -0.505 -4.419 -2.997 1.00 0.00 N ATOM 438 CA ILE A 29 -1.395 -3.438 -2.300 1.00 0.00 C ATOM 439 C ILE A 29 -0.619 -2.159 -1.996 1.00 0.00 C ATOM 440 O ILE A 29 0.501 -1.977 -2.432 1.00 0.00 O ATOM 441 CB ILE A 29 -1.881 -4.083 -1.002 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.721 -4.222 -0.011 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.472 -5.463 -1.295 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.472 -2.895 0.707 1.00 0.00 C ATOM 0 H ILE A 29 0.494 -4.278 -2.847 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.245 -3.179 -2.931 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.649 -3.446 -0.563 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.948 -5.000 0.718 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.181 -4.532 -0.538 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.816 -5.916 -0.365 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.312 -5.361 -1.982 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.709 -6.097 -1.747 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.355 -3.010 1.408 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.223 -2.126 -0.025 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.370 -2.601 1.251 1.00 0.00 H new ATOM 456 N CYS A 30 -1.213 -1.268 -1.258 1.00 0.00 N ATOM 457 CA CYS A 30 -0.530 0.003 -0.921 1.00 0.00 C ATOM 458 C CYS A 30 -0.438 0.166 0.598 1.00 0.00 C ATOM 459 O CYS A 30 -1.429 0.384 1.267 1.00 0.00 O ATOM 460 CB CYS A 30 -1.429 1.076 -1.524 1.00 0.00 C ATOM 461 SG CYS A 30 -0.412 2.340 -2.326 1.00 0.00 S ATOM 0 H CYS A 30 -2.151 -1.369 -0.871 1.00 0.00 H new ATOM 0 HA CYS A 30 0.490 0.052 -1.301 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.110 0.629 -2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.044 1.529 -0.746 1.00 0.00 H new ATOM 466 N VAL A 31 0.740 0.065 1.147 1.00 0.00 N ATOM 467 CA VAL A 31 0.881 0.215 2.626 1.00 0.00 C ATOM 468 C VAL A 31 1.248 1.651 2.983 1.00 0.00 C ATOM 469 O VAL A 31 2.177 2.218 2.442 1.00 0.00 O ATOM 470 CB VAL A 31 2.011 -0.722 3.038 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.557 -2.175 2.900 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.225 -0.480 2.144 1.00 0.00 C ATOM 0 H VAL A 31 1.608 -0.114 0.641 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.052 -0.024 3.137 1.00 0.00 H new ATOM 0 HB VAL A 31 2.278 -0.527 4.077 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.369 -2.840 3.196 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.693 -2.349 3.542 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.285 -2.374 1.864 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.033 -1.150 2.438 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.956 -0.671 1.105 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.554 0.554 2.249 1.00 0.00 H new ATOM 482 N TRP A 32 0.538 2.232 3.906 1.00 0.00 N ATOM 483 CA TRP A 32 0.842 3.626 4.330 1.00 0.00 C ATOM 484 C TRP A 32 2.362 3.834 4.392 1.00 0.00 C ATOM 485 O TRP A 32 3.111 2.919 4.672 1.00 0.00 O ATOM 486 CB TRP A 32 0.183 3.727 5.716 1.00 0.00 C ATOM 487 CG TRP A 32 1.072 4.448 6.682 1.00 0.00 C ATOM 488 CD1 TRP A 32 1.928 3.846 7.539 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.206 5.881 6.907 1.00 0.00 C ATOM 490 NE1 TRP A 32 2.582 4.817 8.274 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.170 6.089 7.921 1.00 0.00 C ATOM 492 CE3 TRP A 32 0.590 7.010 6.336 1.00 0.00 C ATOM 493 CZ2 TRP A 32 2.514 7.371 8.353 1.00 0.00 C ATOM 494 CZ3 TRP A 32 0.934 8.301 6.767 1.00 0.00 C ATOM 495 CH2 TRP A 32 1.894 8.482 7.774 1.00 0.00 C ATOM 0 H TRP A 32 -0.248 1.797 4.390 1.00 0.00 H new ATOM 0 HA TRP A 32 0.471 4.390 3.647 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.769 4.251 5.632 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -0.035 2.728 6.093 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.076 2.780 7.634 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.282 4.620 8.989 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -0.152 6.883 5.562 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.254 7.504 9.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.456 9.161 6.320 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.154 9.478 8.101 1.00 0.00 H new ATOM 506 N ASP A 33 2.821 5.029 4.134 1.00 0.00 N ATOM 507 CA ASP A 33 4.288 5.288 4.180 1.00 0.00 C ATOM 508 C ASP A 33 4.657 5.999 5.483 1.00 0.00 C ATOM 509 O ASP A 33 4.541 7.204 5.601 1.00 0.00 O ATOM 510 CB ASP A 33 4.567 6.190 2.978 1.00 0.00 C ATOM 511 CG ASP A 33 6.034 6.053 2.563 1.00 0.00 C ATOM 512 OD1 ASP A 33 6.722 5.238 3.155 1.00 0.00 O ATOM 513 OD2 ASP A 33 6.444 6.764 1.660 1.00 0.00 O ATOM 0 H ASP A 33 2.244 5.835 3.894 1.00 0.00 H new ATOM 0 HA ASP A 33 4.873 4.369 4.144 1.00 0.00 H new ATOM 0 HB2 ASP A 33 3.916 5.917 2.147 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.345 7.227 3.229 1.00 0.00 H new ATOM 519 N GLY A 34 5.099 5.264 6.465 1.00 0.00 N ATOM 520 CA GLY A 34 5.474 5.897 7.760 1.00 0.00 C ATOM 521 C GLY A 34 6.960 5.666 8.032 1.00 0.00 C ATOM 522 O GLY A 34 7.586 6.393 8.777 1.00 0.00 O ATOM 0 H GLY A 34 5.217 4.252 6.427 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.261 6.966 7.729 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.876 5.476 8.569 1.00 0.00 H new ATOM 526 N SER A 35 7.533 4.658 7.431 1.00 0.00 N ATOM 527 CA SER A 35 8.979 4.379 7.654 1.00 0.00 C ATOM 528 C SER A 35 9.830 5.204 6.685 1.00 0.00 C ATOM 529 O SER A 35 10.443 4.676 5.777 1.00 0.00 O ATOM 530 CB SER A 35 9.144 2.885 7.375 1.00 0.00 C ATOM 531 OG SER A 35 8.610 2.586 6.091 1.00 0.00 O ATOM 0 H SER A 35 7.061 4.016 6.795 1.00 0.00 H new ATOM 0 HA SER A 35 9.300 4.641 8.662 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.198 2.610 7.417 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.632 2.301 8.140 1.00 0.00 H new ATOM 0 HG SER A 35 9.121 3.064 5.405 1.00 0.00 H new ATOM 537 N VAL A 36 9.872 6.496 6.867 1.00 0.00 N ATOM 538 CA VAL A 36 10.683 7.350 5.954 1.00 0.00 C ATOM 539 C VAL A 36 10.855 8.748 6.552 1.00 0.00 C ATOM 540 O VAL A 36 11.988 9.172 6.703 1.00 0.00 O ATOM 541 CB VAL A 36 9.878 7.418 4.656 1.00 0.00 C ATOM 542 CG1 VAL A 36 8.511 8.045 4.935 1.00 0.00 C ATOM 543 CG2 VAL A 36 10.630 8.271 3.635 1.00 0.00 C ATOM 544 OXT VAL A 36 9.850 9.371 6.853 1.00 0.00 O ATOM 0 H VAL A 36 9.380 6.996 7.608 1.00 0.00 H new ATOM 0 HA VAL A 36 11.683 6.948 5.793 1.00 0.00 H new ATOM 0 HB VAL A 36 9.742 6.412 4.260 1.00 0.00 H new ATOM 0 HG11 VAL A 36 7.937 8.093 4.010 1.00 0.00 H new ATOM 0 HG12 VAL A 36 7.974 7.438 5.664 1.00 0.00 H new ATOM 0 HG13 VAL A 36 8.646 9.051 5.331 1.00 0.00 H new ATOM 0 HG21 VAL A 36 10.057 8.320 2.709 1.00 0.00 H new ATOM 0 HG22 VAL A 36 10.766 9.277 4.031 1.00 0.00 H new ATOM 0 HG23 VAL A 36 11.604 7.825 3.435 1.00 0.00 H new TER 554 VAL A 36