USER MOD reduce.3.24.130724 H: found=0, std=0, add=463, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 461 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 NoAdj-H: A 30 HIS HD1 : A 30 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 37 SER OG : rot -141:sc= -0.439 USER MOD Set 1.2: A 56 TYR OH : rot 180:sc= -1.06 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 GLN :FLIP amide:sc= 0 F(o=-0.89,f=0) USER MOD Single : A 46 GLN :FLIP amide:sc= -0.515 F(o=-1.7,f=-0.51) USER MOD Single : A 47 HIS : no HD1:sc= -0.0122 X(o=-0.012,f=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot -52:sc= 0.798 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -23.936 1.472 2.154 1.00 0.00 N ATOM 2 CA GLY A 1 -22.736 2.217 2.488 1.00 0.00 C ATOM 3 C GLY A 1 -22.787 2.801 3.886 1.00 0.00 C ATOM 4 O GLY A 1 -22.761 4.020 4.058 1.00 0.00 O ATOM 0 H1 GLY A 1 -23.852 1.093 1.189 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.055 0.687 2.825 1.00 0.00 H new ATOM 0 H3 GLY A 1 -24.762 2.102 2.208 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.869 1.561 2.403 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.599 3.022 1.766 1.00 0.00 H new ATOM 8 N SER A 2 -22.860 1.930 4.887 1.00 0.00 N ATOM 9 CA SER A 2 -22.920 2.367 6.277 1.00 0.00 C ATOM 10 C SER A 2 -21.774 1.765 7.085 1.00 0.00 C ATOM 11 O SER A 2 -21.652 0.545 7.198 1.00 0.00 O ATOM 12 CB SER A 2 -24.260 1.972 6.900 1.00 0.00 C ATOM 13 OG SER A 2 -24.354 2.428 8.239 1.00 0.00 O ATOM 0 H SER A 2 -22.879 0.918 4.762 1.00 0.00 H new ATOM 0 HA SER A 2 -22.824 3.453 6.296 1.00 0.00 H new ATOM 0 HB2 SER A 2 -25.076 2.391 6.312 1.00 0.00 H new ATOM 0 HB3 SER A 2 -24.372 0.888 6.873 1.00 0.00 H new ATOM 0 HG SER A 2 -25.220 2.165 8.614 1.00 0.00 H new ATOM 19 N SER A 3 -20.935 2.631 7.646 1.00 0.00 N ATOM 20 CA SER A 3 -19.796 2.186 8.441 1.00 0.00 C ATOM 21 C SER A 3 -18.847 1.336 7.602 1.00 0.00 C ATOM 22 O SER A 3 -18.351 0.307 8.057 1.00 0.00 O ATOM 23 CB SER A 3 -20.275 1.389 9.655 1.00 0.00 C ATOM 24 OG SER A 3 -20.826 2.244 10.642 1.00 0.00 O ATOM 0 H SER A 3 -21.023 3.644 7.565 1.00 0.00 H new ATOM 0 HA SER A 3 -19.257 3.069 8.785 1.00 0.00 H new ATOM 0 HB2 SER A 3 -21.022 0.660 9.343 1.00 0.00 H new ATOM 0 HB3 SER A 3 -19.441 0.830 10.079 1.00 0.00 H new ATOM 0 HG SER A 3 -21.126 1.710 11.407 1.00 0.00 H new ATOM 30 N GLY A 4 -18.599 1.776 6.371 1.00 0.00 N ATOM 31 CA GLY A 4 -17.711 1.045 5.487 1.00 0.00 C ATOM 32 C GLY A 4 -17.038 1.943 4.469 1.00 0.00 C ATOM 33 O GLY A 4 -16.368 2.910 4.831 1.00 0.00 O ATOM 0 H GLY A 4 -18.998 2.626 5.971 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.949 0.539 6.080 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.277 0.272 4.967 1.00 0.00 H new ATOM 37 N SER A 5 -17.215 1.623 3.191 1.00 0.00 N ATOM 38 CA SER A 5 -16.615 2.406 2.117 1.00 0.00 C ATOM 39 C SER A 5 -15.096 2.438 2.251 1.00 0.00 C ATOM 40 O SER A 5 -14.471 3.489 2.111 1.00 0.00 O ATOM 41 CB SER A 5 -17.169 3.832 2.125 1.00 0.00 C ATOM 42 OG SER A 5 -18.568 3.837 1.899 1.00 0.00 O ATOM 0 H SER A 5 -17.769 0.827 2.874 1.00 0.00 H new ATOM 0 HA SER A 5 -16.869 1.931 1.170 1.00 0.00 H new ATOM 0 HB2 SER A 5 -16.950 4.305 3.082 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.671 4.423 1.356 1.00 0.00 H new ATOM 0 HG SER A 5 -18.898 4.760 1.911 1.00 0.00 H new ATOM 48 N SER A 6 -14.507 1.277 2.524 1.00 0.00 N ATOM 49 CA SER A 6 -13.062 1.171 2.682 1.00 0.00 C ATOM 50 C SER A 6 -12.338 1.873 1.537 1.00 0.00 C ATOM 51 O SER A 6 -11.367 2.597 1.752 1.00 0.00 O ATOM 52 CB SER A 6 -12.640 -0.298 2.743 1.00 0.00 C ATOM 53 OG SER A 6 -13.217 -0.948 3.862 1.00 0.00 O ATOM 0 H SER A 6 -15.009 0.397 2.640 1.00 0.00 H new ATOM 0 HA SER A 6 -12.787 1.659 3.617 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.944 -0.805 1.827 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.554 -0.366 2.799 1.00 0.00 H new ATOM 0 HG SER A 6 -12.933 -1.886 3.878 1.00 0.00 H new ATOM 59 N GLY A 7 -12.818 1.652 0.317 1.00 0.00 N ATOM 60 CA GLY A 7 -12.206 2.269 -0.845 1.00 0.00 C ATOM 61 C GLY A 7 -10.762 1.847 -1.032 1.00 0.00 C ATOM 62 O GLY A 7 -10.062 1.555 -0.061 1.00 0.00 O ATOM 0 H GLY A 7 -13.620 1.056 0.113 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.777 2.005 -1.735 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.254 3.353 -0.745 1.00 0.00 H new ATOM 66 N CYS A 8 -10.314 1.813 -2.282 1.00 0.00 N ATOM 67 CA CYS A 8 -8.944 1.422 -2.594 1.00 0.00 C ATOM 68 C CYS A 8 -8.147 2.610 -3.124 1.00 0.00 C ATOM 69 O CYS A 8 -8.398 3.099 -4.225 1.00 0.00 O ATOM 70 CB CYS A 8 -8.937 0.290 -3.622 1.00 0.00 C ATOM 71 SG CYS A 8 -7.270 -0.248 -4.124 1.00 0.00 S ATOM 0 H CYS A 8 -10.880 2.052 -3.096 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.474 1.072 -1.675 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.474 -0.564 -3.210 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.485 0.614 -4.507 1.00 0.00 H new ATOM 76 N GLY A 9 -7.184 3.071 -2.331 1.00 0.00 N ATOM 77 CA GLY A 9 -6.364 4.197 -2.737 1.00 0.00 C ATOM 78 C GLY A 9 -5.750 4.003 -4.109 1.00 0.00 C ATOM 79 O GLY A 9 -5.438 4.971 -4.800 1.00 0.00 O ATOM 0 H GLY A 9 -6.957 2.684 -1.415 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.971 5.102 -2.739 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.570 4.347 -2.005 1.00 0.00 H new ATOM 83 N GLY A 10 -5.573 2.745 -4.505 1.00 0.00 N ATOM 84 CA GLY A 10 -4.991 2.450 -5.801 1.00 0.00 C ATOM 85 C GLY A 10 -5.936 2.760 -6.945 1.00 0.00 C ATOM 86 O GLY A 10 -5.681 3.661 -7.744 1.00 0.00 O ATOM 0 H GLY A 10 -5.823 1.926 -3.951 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.075 3.027 -5.924 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.712 1.397 -5.839 1.00 0.00 H new ATOM 90 N CYS A 11 -7.030 2.010 -7.026 1.00 0.00 N ATOM 91 CA CYS A 11 -8.016 2.207 -8.082 1.00 0.00 C ATOM 92 C CYS A 11 -9.162 3.091 -7.598 1.00 0.00 C ATOM 93 O CYS A 11 -9.570 4.027 -8.284 1.00 0.00 O ATOM 94 CB CYS A 11 -8.562 0.859 -8.557 1.00 0.00 C ATOM 95 SG CYS A 11 -9.316 -0.144 -7.236 1.00 0.00 S ATOM 0 H CYS A 11 -7.256 1.260 -6.373 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.523 2.706 -8.917 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.305 1.034 -9.335 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.751 0.291 -9.012 1.00 0.00 H new ATOM 100 N GLY A 12 -9.677 2.786 -6.411 1.00 0.00 N ATOM 101 CA GLY A 12 -10.770 3.561 -5.855 1.00 0.00 C ATOM 102 C GLY A 12 -11.917 2.690 -5.381 1.00 0.00 C ATOM 103 O GLY A 12 -12.677 3.082 -4.497 1.00 0.00 O ATOM 0 H GLY A 12 -9.356 2.016 -5.824 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.401 4.156 -5.020 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -11.135 4.260 -6.608 1.00 0.00 H new ATOM 107 N GLU A 13 -12.041 1.505 -5.972 1.00 0.00 N ATOM 108 CA GLU A 13 -13.105 0.578 -5.605 1.00 0.00 C ATOM 109 C GLU A 13 -12.985 0.163 -4.142 1.00 0.00 C ATOM 110 O GLU A 13 -11.897 0.183 -3.567 1.00 0.00 O ATOM 111 CB GLU A 13 -13.064 -0.660 -6.503 1.00 0.00 C ATOM 112 CG GLU A 13 -13.236 -0.348 -7.980 1.00 0.00 C ATOM 113 CD GLU A 13 -13.901 -1.478 -8.742 1.00 0.00 C ATOM 114 OE1 GLU A 13 -14.879 -2.051 -8.218 1.00 0.00 O ATOM 115 OE2 GLU A 13 -13.443 -1.789 -9.861 1.00 0.00 O ATOM 0 H GLU A 13 -11.419 1.165 -6.705 1.00 0.00 H new ATOM 0 HA GLU A 13 -14.059 1.087 -5.743 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.113 -1.173 -6.357 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -13.849 -1.350 -6.192 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -13.832 0.558 -8.089 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -12.260 -0.143 -8.420 1.00 0.00 H new ATOM 122 N ASP A 14 -14.111 -0.212 -3.546 1.00 0.00 N ATOM 123 CA ASP A 14 -14.134 -0.633 -2.149 1.00 0.00 C ATOM 124 C ASP A 14 -13.349 -1.927 -1.959 1.00 0.00 C ATOM 125 O ASP A 14 -13.435 -2.844 -2.776 1.00 0.00 O ATOM 126 CB ASP A 14 -15.575 -0.822 -1.675 1.00 0.00 C ATOM 127 CG ASP A 14 -16.409 0.433 -1.841 1.00 0.00 C ATOM 128 OD1 ASP A 14 -16.305 1.078 -2.905 1.00 0.00 O ATOM 129 OD2 ASP A 14 -17.166 0.770 -0.906 1.00 0.00 O ATOM 0 H ASP A 14 -15.020 -0.233 -4.008 1.00 0.00 H new ATOM 0 HA ASP A 14 -13.663 0.148 -1.552 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -16.035 -1.637 -2.235 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -15.573 -1.117 -0.626 1.00 0.00 H new ATOM 134 N VAL A 15 -12.582 -1.993 -0.875 1.00 0.00 N ATOM 135 CA VAL A 15 -11.781 -3.175 -0.577 1.00 0.00 C ATOM 136 C VAL A 15 -12.416 -4.004 0.533 1.00 0.00 C ATOM 137 O VAL A 15 -12.319 -3.661 1.712 1.00 0.00 O ATOM 138 CB VAL A 15 -10.348 -2.791 -0.161 1.00 0.00 C ATOM 139 CG1 VAL A 15 -9.517 -4.037 0.104 1.00 0.00 C ATOM 140 CG2 VAL A 15 -9.698 -1.923 -1.227 1.00 0.00 C ATOM 0 H VAL A 15 -12.498 -1.243 -0.189 1.00 0.00 H new ATOM 0 HA VAL A 15 -11.740 -3.768 -1.491 1.00 0.00 H new ATOM 0 HB VAL A 15 -10.399 -2.214 0.763 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.508 -3.746 0.397 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.975 -4.616 0.906 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -9.472 -4.643 -0.801 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -8.687 -1.661 -0.916 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.658 -2.471 -2.168 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.283 -1.013 -1.362 1.00 0.00 H new ATOM 150 N VAL A 16 -13.067 -5.097 0.149 1.00 0.00 N ATOM 151 CA VAL A 16 -13.718 -5.977 1.112 1.00 0.00 C ATOM 152 C VAL A 16 -13.806 -7.404 0.582 1.00 0.00 C ATOM 153 O VAL A 16 -14.053 -7.622 -0.603 1.00 0.00 O ATOM 154 CB VAL A 16 -15.135 -5.482 1.457 1.00 0.00 C ATOM 155 CG1 VAL A 16 -16.000 -5.424 0.207 1.00 0.00 C ATOM 156 CG2 VAL A 16 -15.769 -6.374 2.514 1.00 0.00 C ATOM 0 H VAL A 16 -13.158 -5.394 -0.822 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.107 -5.964 2.014 1.00 0.00 H new ATOM 0 HB VAL A 16 -15.059 -4.474 1.864 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -16.997 -5.072 0.471 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -15.553 -4.740 -0.514 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -16.071 -6.419 -0.233 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -16.770 -6.009 2.745 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -15.833 -7.395 2.138 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -15.159 -6.358 3.417 1.00 0.00 H new ATOM 166 N GLY A 17 -13.602 -8.373 1.469 1.00 0.00 N ATOM 167 CA GLY A 17 -13.662 -9.767 1.071 1.00 0.00 C ATOM 168 C GLY A 17 -13.687 -10.708 2.259 1.00 0.00 C ATOM 169 O GLY A 17 -12.983 -11.718 2.274 1.00 0.00 O ATOM 0 H GLY A 17 -13.396 -8.217 2.456 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -14.552 -9.930 0.463 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -12.801 -10.000 0.445 1.00 0.00 H new ATOM 173 N ASP A 18 -14.498 -10.377 3.258 1.00 0.00 N ATOM 174 CA ASP A 18 -14.611 -11.200 4.456 1.00 0.00 C ATOM 175 C ASP A 18 -13.259 -11.338 5.150 1.00 0.00 C ATOM 176 O ASP A 18 -12.886 -12.423 5.594 1.00 0.00 O ATOM 177 CB ASP A 18 -15.160 -12.583 4.101 1.00 0.00 C ATOM 178 CG ASP A 18 -16.675 -12.610 4.056 1.00 0.00 C ATOM 179 OD1 ASP A 18 -17.253 -11.975 3.150 1.00 0.00 O ATOM 180 OD2 ASP A 18 -17.283 -13.265 4.928 1.00 0.00 O ATOM 0 H ASP A 18 -15.087 -9.544 3.262 1.00 0.00 H new ATOM 0 HA ASP A 18 -15.302 -10.709 5.141 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -14.765 -12.890 3.133 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -14.808 -13.309 4.833 1.00 0.00 H new ATOM 185 N GLY A 19 -12.529 -10.231 5.238 1.00 0.00 N ATOM 186 CA GLY A 19 -11.226 -10.250 5.878 1.00 0.00 C ATOM 187 C GLY A 19 -10.090 -10.112 4.884 1.00 0.00 C ATOM 188 O GLY A 19 -9.077 -10.803 4.989 1.00 0.00 O ATOM 0 H GLY A 19 -12.816 -9.321 4.878 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -11.170 -9.439 6.604 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.110 -11.182 6.431 1.00 0.00 H new ATOM 192 N ALA A 20 -10.259 -9.219 3.914 1.00 0.00 N ATOM 193 CA ALA A 20 -9.240 -8.993 2.898 1.00 0.00 C ATOM 194 C ALA A 20 -9.058 -7.504 2.623 1.00 0.00 C ATOM 195 O ALA A 20 -10.006 -6.811 2.256 1.00 0.00 O ATOM 196 CB ALA A 20 -9.601 -9.727 1.615 1.00 0.00 C ATOM 0 H ALA A 20 -11.093 -8.640 3.811 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.295 -9.385 3.275 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.831 -9.549 0.865 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.672 -10.796 1.815 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.559 -9.363 1.245 1.00 0.00 H new ATOM 202 N GLY A 21 -7.834 -7.018 2.806 1.00 0.00 N ATOM 203 CA GLY A 21 -7.552 -5.613 2.575 1.00 0.00 C ATOM 204 C GLY A 21 -6.154 -5.223 3.013 1.00 0.00 C ATOM 205 O GLY A 21 -5.853 -5.203 4.207 1.00 0.00 O ATOM 0 H GLY A 21 -7.033 -7.572 3.110 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.673 -5.391 1.515 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.281 -5.006 3.113 1.00 0.00 H new ATOM 209 N VAL A 22 -5.297 -4.913 2.046 1.00 0.00 N ATOM 210 CA VAL A 22 -3.923 -4.522 2.339 1.00 0.00 C ATOM 211 C VAL A 22 -3.800 -3.009 2.478 1.00 0.00 C ATOM 212 O VAL A 22 -3.971 -2.269 1.509 1.00 0.00 O ATOM 213 CB VAL A 22 -2.956 -5.005 1.241 1.00 0.00 C ATOM 214 CG1 VAL A 22 -1.518 -4.677 1.614 1.00 0.00 C ATOM 215 CG2 VAL A 22 -3.127 -6.498 1.002 1.00 0.00 C ATOM 0 H VAL A 22 -5.530 -4.925 1.053 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.654 -4.994 3.284 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.193 -4.482 0.315 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.849 -5.026 0.827 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -1.409 -3.599 1.731 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.263 -5.171 2.552 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.437 -6.823 0.224 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.916 -7.040 1.924 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.151 -6.701 0.687 1.00 0.00 H new ATOM 225 N VAL A 23 -3.503 -2.554 3.691 1.00 0.00 N ATOM 226 CA VAL A 23 -3.355 -1.128 3.958 1.00 0.00 C ATOM 227 C VAL A 23 -1.885 -0.728 4.007 1.00 0.00 C ATOM 228 O VAL A 23 -1.028 -1.519 4.400 1.00 0.00 O ATOM 229 CB VAL A 23 -4.028 -0.733 5.287 1.00 0.00 C ATOM 230 CG1 VAL A 23 -5.465 -1.231 5.326 1.00 0.00 C ATOM 231 CG2 VAL A 23 -3.235 -1.275 6.466 1.00 0.00 C ATOM 0 H VAL A 23 -3.360 -3.152 4.505 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.845 -0.600 3.140 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.044 0.355 5.358 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.924 -0.943 6.272 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.025 -0.790 4.501 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.476 -2.317 5.233 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.724 -0.987 7.397 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.186 -2.362 6.403 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.225 -0.865 6.445 1.00 0.00 H new ATOM 241 N ALA A 24 -1.600 0.507 3.606 1.00 0.00 N ATOM 242 CA ALA A 24 -0.234 1.014 3.607 1.00 0.00 C ATOM 243 C ALA A 24 -0.213 2.537 3.685 1.00 0.00 C ATOM 244 O ALA A 24 -0.933 3.216 2.952 1.00 0.00 O ATOM 245 CB ALA A 24 0.507 0.538 2.366 1.00 0.00 C ATOM 0 H ALA A 24 -2.297 1.174 3.276 1.00 0.00 H new ATOM 0 HA ALA A 24 0.271 0.624 4.491 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.526 0.924 2.380 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.532 -0.552 2.353 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.006 0.900 1.475 1.00 0.00 H new ATOM 251 N LEU A 25 0.615 3.067 4.578 1.00 0.00 N ATOM 252 CA LEU A 25 0.729 4.511 4.753 1.00 0.00 C ATOM 253 C LEU A 25 -0.620 5.124 5.114 1.00 0.00 C ATOM 254 O LEU A 25 -0.981 6.192 4.619 1.00 0.00 O ATOM 255 CB LEU A 25 1.271 5.158 3.477 1.00 0.00 C ATOM 256 CG LEU A 25 2.526 4.519 2.881 1.00 0.00 C ATOM 257 CD1 LEU A 25 2.544 4.688 1.370 1.00 0.00 C ATOM 258 CD2 LEU A 25 3.777 5.122 3.502 1.00 0.00 C ATOM 0 H LEU A 25 1.217 2.519 5.192 1.00 0.00 H new ATOM 0 HA LEU A 25 1.423 4.699 5.572 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.485 5.140 2.722 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.486 6.206 3.688 1.00 0.00 H new ATOM 0 HG LEU A 25 2.510 3.453 3.107 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.444 4.227 0.963 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.665 4.209 0.940 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.536 5.749 1.122 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.661 4.656 3.066 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.799 6.194 3.307 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.769 4.949 4.578 1.00 0.00 H new ATOM 270 N ASP A 26 -1.361 4.442 5.980 1.00 0.00 N ATOM 271 CA ASP A 26 -2.670 4.920 6.411 1.00 0.00 C ATOM 272 C ASP A 26 -3.648 4.955 5.241 1.00 0.00 C ATOM 273 O ASP A 26 -4.492 5.847 5.151 1.00 0.00 O ATOM 274 CB ASP A 26 -2.548 6.313 7.031 1.00 0.00 C ATOM 275 CG ASP A 26 -2.355 6.263 8.534 1.00 0.00 C ATOM 276 OD1 ASP A 26 -2.913 5.347 9.174 1.00 0.00 O ATOM 277 OD2 ASP A 26 -1.644 7.138 9.070 1.00 0.00 O ATOM 0 H ASP A 26 -1.078 3.556 6.398 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.053 4.228 7.161 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.707 6.837 6.577 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.444 6.889 6.802 1.00 0.00 H new ATOM 282 N ARG A 27 -3.527 3.979 4.347 1.00 0.00 N ATOM 283 CA ARG A 27 -4.399 3.899 3.181 1.00 0.00 C ATOM 284 C ARG A 27 -4.808 2.455 2.906 1.00 0.00 C ATOM 285 O ARG A 27 -4.276 1.522 3.508 1.00 0.00 O ATOM 286 CB ARG A 27 -3.699 4.485 1.953 1.00 0.00 C ATOM 287 CG ARG A 27 -3.849 5.992 1.828 1.00 0.00 C ATOM 288 CD ARG A 27 -5.055 6.363 0.980 1.00 0.00 C ATOM 289 NE ARG A 27 -5.103 7.795 0.692 1.00 0.00 N ATOM 290 CZ ARG A 27 -5.529 8.705 1.561 1.00 0.00 C ATOM 291 NH1 ARG A 27 -5.941 8.334 2.766 1.00 0.00 N ATOM 292 NH2 ARG A 27 -5.542 9.988 1.226 1.00 0.00 N ATOM 0 H ARG A 27 -2.834 3.233 4.408 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.298 4.479 3.390 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.639 4.236 1.997 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.101 4.013 1.056 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.951 6.432 2.820 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.947 6.413 1.384 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.025 5.806 0.044 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.967 6.067 1.498 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.793 8.113 -0.226 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.931 7.348 3.027 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.268 9.035 3.431 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.225 10.277 0.301 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.869 10.686 1.894 1.00 0.00 H new ATOM 306 N VAL A 28 -5.757 2.278 1.993 1.00 0.00 N ATOM 307 CA VAL A 28 -6.237 0.948 1.637 1.00 0.00 C ATOM 308 C VAL A 28 -5.869 0.596 0.200 1.00 0.00 C ATOM 309 O VAL A 28 -5.943 1.438 -0.695 1.00 0.00 O ATOM 310 CB VAL A 28 -7.765 0.839 1.805 1.00 0.00 C ATOM 311 CG1 VAL A 28 -8.252 -0.537 1.379 1.00 0.00 C ATOM 312 CG2 VAL A 28 -8.165 1.134 3.242 1.00 0.00 C ATOM 0 H VAL A 28 -6.209 3.039 1.486 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.753 0.245 2.315 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.238 1.581 1.161 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.333 -0.595 1.505 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.999 -0.705 0.332 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.774 -1.299 1.994 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.247 1.053 3.342 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -7.684 0.418 3.908 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.851 2.144 3.507 1.00 0.00 H new ATOM 322 N PHE A 29 -5.471 -0.654 -0.014 1.00 0.00 N ATOM 323 CA PHE A 29 -5.089 -1.117 -1.343 1.00 0.00 C ATOM 324 C PHE A 29 -5.494 -2.574 -1.547 1.00 0.00 C ATOM 325 O PHE A 29 -5.485 -3.371 -0.608 1.00 0.00 O ATOM 326 CB PHE A 29 -3.581 -0.962 -1.547 1.00 0.00 C ATOM 327 CG PHE A 29 -3.074 0.419 -1.246 1.00 0.00 C ATOM 328 CD1 PHE A 29 -3.305 1.463 -2.128 1.00 0.00 C ATOM 329 CD2 PHE A 29 -2.367 0.675 -0.083 1.00 0.00 C ATOM 330 CE1 PHE A 29 -2.841 2.736 -1.854 1.00 0.00 C ATOM 331 CE2 PHE A 29 -1.900 1.945 0.197 1.00 0.00 C ATOM 332 CZ PHE A 29 -2.136 2.977 -0.691 1.00 0.00 C ATOM 0 H PHE A 29 -5.405 -1.364 0.715 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.612 -0.505 -2.078 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.061 -1.678 -0.911 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.334 -1.214 -2.578 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.854 1.280 -3.040 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.178 -0.128 0.614 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -3.030 3.541 -2.549 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.351 2.131 1.109 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.770 3.970 -0.476 1.00 0.00 H new ATOM 342 N HIS A 30 -5.849 -2.916 -2.782 1.00 0.00 N ATOM 343 CA HIS A 30 -6.258 -4.277 -3.111 1.00 0.00 C ATOM 344 C HIS A 30 -5.046 -5.199 -3.211 1.00 0.00 C ATOM 345 O HIS A 30 -3.969 -4.781 -3.635 1.00 0.00 O ATOM 346 CB HIS A 30 -7.037 -4.294 -4.426 1.00 0.00 C ATOM 347 CG HIS A 30 -8.485 -3.947 -4.269 1.00 0.00 C ATOM 348 ND1 HIS A 30 -9.059 -2.833 -4.845 1.00 0.00 N ATOM 349 CD2 HIS A 30 -9.479 -4.576 -3.598 1.00 0.00 C ATOM 350 CE1 HIS A 30 -10.342 -2.791 -4.533 1.00 0.00 C ATOM 351 NE2 HIS A 30 -10.622 -3.837 -3.778 1.00 0.00 N ATOM 0 H HIS A 30 -5.862 -2.270 -3.571 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.903 -4.640 -2.311 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.577 -3.591 -5.120 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.956 -5.284 -4.874 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.389 -5.489 -3.028 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -11.043 -2.030 -4.843 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -11.539 -4.060 -3.391 1.00 0.00 H new ATOM 359 N VAL A 31 -5.230 -6.455 -2.817 1.00 0.00 N ATOM 360 CA VAL A 31 -4.153 -7.436 -2.863 1.00 0.00 C ATOM 361 C VAL A 31 -3.410 -7.375 -4.193 1.00 0.00 C ATOM 362 O VAL A 31 -2.266 -7.815 -4.298 1.00 0.00 O ATOM 363 CB VAL A 31 -4.686 -8.866 -2.651 1.00 0.00 C ATOM 364 CG1 VAL A 31 -5.442 -8.964 -1.334 1.00 0.00 C ATOM 365 CG2 VAL A 31 -5.571 -9.282 -3.816 1.00 0.00 C ATOM 0 H VAL A 31 -6.115 -6.817 -2.462 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.466 -7.189 -2.054 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.838 -9.549 -2.607 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.811 -9.981 -1.201 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.774 -8.710 -0.511 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.283 -8.271 -1.345 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.939 -10.295 -3.650 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.415 -8.597 -3.894 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.994 -9.253 -4.740 1.00 0.00 H new ATOM 375 N GLY A 32 -4.069 -6.825 -5.208 1.00 0.00 N ATOM 376 CA GLY A 32 -3.456 -6.715 -6.519 1.00 0.00 C ATOM 377 C GLY A 32 -2.994 -5.305 -6.827 1.00 0.00 C ATOM 378 O GLY A 32 -1.947 -5.107 -7.444 1.00 0.00 O ATOM 0 H GLY A 32 -5.017 -6.453 -5.146 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.605 -7.394 -6.577 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.170 -7.034 -7.278 1.00 0.00 H new ATOM 382 N CYS A 33 -3.778 -4.321 -6.398 1.00 0.00 N ATOM 383 CA CYS A 33 -3.446 -2.921 -6.633 1.00 0.00 C ATOM 384 C CYS A 33 -2.138 -2.548 -5.941 1.00 0.00 C ATOM 385 O CYS A 33 -1.266 -1.914 -6.536 1.00 0.00 O ATOM 386 CB CYS A 33 -4.575 -2.017 -6.135 1.00 0.00 C ATOM 387 SG CYS A 33 -6.030 -1.973 -7.230 1.00 0.00 S ATOM 0 H CYS A 33 -4.648 -4.468 -5.886 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.322 -2.778 -7.706 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.887 -2.355 -5.147 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.190 -1.004 -6.019 1.00 0.00 H new ATOM 392 N PHE A 34 -2.009 -2.946 -4.680 1.00 0.00 N ATOM 393 CA PHE A 34 -0.808 -2.654 -3.905 1.00 0.00 C ATOM 394 C PHE A 34 0.413 -3.334 -4.517 1.00 0.00 C ATOM 395 O PHE A 34 0.619 -4.536 -4.346 1.00 0.00 O ATOM 396 CB PHE A 34 -0.987 -3.110 -2.456 1.00 0.00 C ATOM 397 CG PHE A 34 0.061 -2.573 -1.524 1.00 0.00 C ATOM 398 CD1 PHE A 34 0.290 -1.209 -1.430 1.00 0.00 C ATOM 399 CD2 PHE A 34 0.819 -3.431 -0.743 1.00 0.00 C ATOM 400 CE1 PHE A 34 1.254 -0.711 -0.574 1.00 0.00 C ATOM 401 CE2 PHE A 34 1.784 -2.938 0.116 1.00 0.00 C ATOM 402 CZ PHE A 34 2.002 -1.577 0.199 1.00 0.00 C ATOM 0 H PHE A 34 -2.721 -3.472 -4.173 1.00 0.00 H new ATOM 0 HA PHE A 34 -0.648 -1.576 -3.922 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -1.970 -2.797 -2.104 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -0.969 -4.199 -2.422 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -0.292 -0.527 -2.033 1.00 0.00 H new ATOM 0 HD2 PHE A 34 0.654 -4.496 -0.806 1.00 0.00 H new ATOM 0 HE1 PHE A 34 1.422 0.354 -0.510 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.367 -3.617 0.721 1.00 0.00 H new ATOM 0 HZ PHE A 34 2.757 -1.190 0.868 1.00 0.00 H new ATOM 412 N VAL A 35 1.220 -2.557 -5.232 1.00 0.00 N ATOM 413 CA VAL A 35 2.421 -3.082 -5.869 1.00 0.00 C ATOM 414 C VAL A 35 3.568 -2.081 -5.792 1.00 0.00 C ATOM 415 O VAL A 35 3.362 -0.908 -5.478 1.00 0.00 O ATOM 416 CB VAL A 35 2.163 -3.438 -7.346 1.00 0.00 C ATOM 417 CG1 VAL A 35 1.023 -4.437 -7.463 1.00 0.00 C ATOM 418 CG2 VAL A 35 1.868 -2.182 -8.152 1.00 0.00 C ATOM 0 H VAL A 35 1.063 -1.561 -5.385 1.00 0.00 H new ATOM 0 HA VAL A 35 2.696 -3.987 -5.327 1.00 0.00 H new ATOM 0 HB VAL A 35 3.062 -3.901 -7.753 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.855 -4.676 -8.513 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.279 -5.347 -6.920 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.116 -4.005 -7.040 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.688 -2.451 -9.193 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.984 -1.689 -7.747 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.720 -1.504 -8.095 1.00 0.00 H new ATOM 428 N CYS A 36 4.777 -2.550 -6.082 1.00 0.00 N ATOM 429 CA CYS A 36 5.958 -1.696 -6.046 1.00 0.00 C ATOM 430 C CYS A 36 5.796 -0.503 -6.983 1.00 0.00 C ATOM 431 O CYS A 36 4.871 -0.460 -7.795 1.00 0.00 O ATOM 432 CB CYS A 36 7.203 -2.497 -6.432 1.00 0.00 C ATOM 433 SG CYS A 36 8.775 -1.668 -6.028 1.00 0.00 S ATOM 0 H CYS A 36 4.965 -3.518 -6.345 1.00 0.00 H new ATOM 0 HA CYS A 36 6.075 -1.322 -5.029 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.173 -3.462 -5.926 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.175 -2.698 -7.503 1.00 0.00 H new ATOM 438 N SER A 37 6.701 0.463 -6.865 1.00 0.00 N ATOM 439 CA SER A 37 6.656 1.659 -7.698 1.00 0.00 C ATOM 440 C SER A 37 7.572 1.511 -8.909 1.00 0.00 C ATOM 441 O SER A 37 7.347 2.125 -9.953 1.00 0.00 O ATOM 442 CB SER A 37 7.062 2.889 -6.884 1.00 0.00 C ATOM 443 OG SER A 37 7.442 3.959 -7.733 1.00 0.00 O ATOM 0 H SER A 37 7.475 0.441 -6.200 1.00 0.00 H new ATOM 0 HA SER A 37 5.633 1.788 -8.051 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.231 3.200 -6.251 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.890 2.634 -6.222 1.00 0.00 H new ATOM 0 HG SER A 37 8.209 4.429 -7.344 1.00 0.00 H new ATOM 449 N THR A 38 8.608 0.691 -8.763 1.00 0.00 N ATOM 450 CA THR A 38 9.560 0.462 -9.843 1.00 0.00 C ATOM 451 C THR A 38 9.236 -0.821 -10.599 1.00 0.00 C ATOM 452 O THR A 38 8.819 -0.783 -11.757 1.00 0.00 O ATOM 453 CB THR A 38 11.004 0.380 -9.311 1.00 0.00 C ATOM 454 OG1 THR A 38 11.374 1.624 -8.706 1.00 0.00 O ATOM 455 CG2 THR A 38 11.975 0.047 -10.433 1.00 0.00 C ATOM 0 H THR A 38 8.809 0.174 -7.907 1.00 0.00 H new ATOM 0 HA THR A 38 9.478 1.311 -10.522 1.00 0.00 H new ATOM 0 HB THR A 38 11.049 -0.414 -8.565 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.292 1.563 -8.369 1.00 0.00 H new ATOM 0 HG21 THR A 38 12.988 -0.006 -10.034 1.00 0.00 H new ATOM 0 HG22 THR A 38 11.708 -0.914 -10.872 1.00 0.00 H new ATOM 0 HG23 THR A 38 11.926 0.822 -11.198 1.00 0.00 H new ATOM 463 N CYS A 39 9.428 -1.957 -9.937 1.00 0.00 N ATOM 464 CA CYS A 39 9.156 -3.253 -10.547 1.00 0.00 C ATOM 465 C CYS A 39 7.658 -3.543 -10.562 1.00 0.00 C ATOM 466 O CYS A 39 7.199 -4.456 -11.249 1.00 0.00 O ATOM 467 CB CYS A 39 9.893 -4.361 -9.791 1.00 0.00 C ATOM 468 SG CYS A 39 9.083 -4.867 -8.239 1.00 0.00 S ATOM 0 H CYS A 39 9.771 -2.006 -8.978 1.00 0.00 H new ATOM 0 HA CYS A 39 9.514 -3.224 -11.576 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.985 -5.231 -10.441 1.00 0.00 H new ATOM 0 HB3 CYS A 39 10.905 -4.023 -9.567 1.00 0.00 H new ATOM 473 N ARG A 40 6.901 -2.759 -9.801 1.00 0.00 N ATOM 474 CA ARG A 40 5.456 -2.932 -9.727 1.00 0.00 C ATOM 475 C ARG A 40 5.097 -4.373 -9.378 1.00 0.00 C ATOM 476 O ARG A 40 4.178 -4.952 -9.956 1.00 0.00 O ATOM 477 CB ARG A 40 4.805 -2.539 -11.054 1.00 0.00 C ATOM 478 CG ARG A 40 4.527 -1.050 -11.180 1.00 0.00 C ATOM 479 CD ARG A 40 5.814 -0.255 -11.333 1.00 0.00 C ATOM 480 NE ARG A 40 5.619 0.956 -12.125 1.00 0.00 N ATOM 481 CZ ARG A 40 5.691 0.987 -13.450 1.00 0.00 C ATOM 482 NH1 ARG A 40 5.954 -0.121 -14.129 1.00 0.00 N ATOM 483 NH2 ARG A 40 5.501 2.129 -14.100 1.00 0.00 N ATOM 0 H ARG A 40 7.265 -1.998 -9.227 1.00 0.00 H new ATOM 0 HA ARG A 40 5.078 -2.281 -8.938 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.454 -2.849 -11.873 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.868 -3.085 -11.165 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.882 -0.870 -12.041 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.986 -0.704 -10.299 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.193 0.014 -10.347 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.572 -0.880 -11.806 1.00 0.00 H new ATOM 0 HE ARG A 40 5.416 1.826 -11.633 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.102 -1.000 -13.633 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.009 -0.094 -15.147 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.299 2.984 -13.581 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.557 2.152 -15.118 1.00 0.00 H new ATOM 497 N ALA A 41 5.831 -4.947 -8.430 1.00 0.00 N ATOM 498 CA ALA A 41 5.589 -6.320 -8.004 1.00 0.00 C ATOM 499 C ALA A 41 4.438 -6.391 -7.006 1.00 0.00 C ATOM 500 O ALA A 41 4.042 -5.379 -6.430 1.00 0.00 O ATOM 501 CB ALA A 41 6.852 -6.915 -7.399 1.00 0.00 C ATOM 0 H ALA A 41 6.598 -4.483 -7.943 1.00 0.00 H new ATOM 0 HA ALA A 41 5.310 -6.903 -8.882 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.657 -7.940 -7.085 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.649 -6.908 -8.142 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.156 -6.323 -6.536 1.00 0.00 H new ATOM 507 N GLN A 42 3.907 -7.593 -6.808 1.00 0.00 N ATOM 508 CA GLN A 42 2.800 -7.794 -5.880 1.00 0.00 C ATOM 509 C GLN A 42 3.281 -7.721 -4.435 1.00 0.00 C ATOM 510 O GLN A 42 4.061 -8.562 -3.986 1.00 0.00 O ATOM 511 CB GLN A 42 2.129 -9.144 -6.139 1.00 0.00 C ATOM 512 CG GLN A 42 1.029 -9.086 -7.187 1.00 0.00 C ATOM 513 CD GLN A 42 0.007 -10.194 -7.023 1.00 0.00 C ATOM 514 OE1 GLN A 42 -1.248 -9.816 -6.811 1.00 0.00 O flip ATOM 515 NE2 GLN A 42 0.343 -11.377 -7.086 1.00 0.00 N flip ATOM 0 H GLN A 42 4.225 -8.441 -7.277 1.00 0.00 H new ATOM 0 HA GLN A 42 2.074 -6.998 -6.042 1.00 0.00 H new ATOM 0 HB2 GLN A 42 2.886 -9.861 -6.458 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.710 -9.517 -5.205 1.00 0.00 H new ATOM 0 HG2 GLN A 42 0.526 -8.121 -7.127 1.00 0.00 H new ATOM 0 HG3 GLN A 42 1.474 -9.152 -8.180 1.00 0.00 H new ATOM 0 HE21 GLN A 42 1.319 -11.622 -7.251 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -0.355 -12.112 -6.974 1.00 0.00 H new ATOM 524 N LEU A 43 2.811 -6.711 -3.710 1.00 0.00 N ATOM 525 CA LEU A 43 3.193 -6.528 -2.315 1.00 0.00 C ATOM 526 C LEU A 43 2.030 -6.855 -1.384 1.00 0.00 C ATOM 527 O LEU A 43 2.028 -6.465 -0.216 1.00 0.00 O ATOM 528 CB LEU A 43 3.662 -5.091 -2.079 1.00 0.00 C ATOM 529 CG LEU A 43 4.725 -4.565 -3.044 1.00 0.00 C ATOM 530 CD1 LEU A 43 4.964 -3.080 -2.817 1.00 0.00 C ATOM 531 CD2 LEU A 43 6.022 -5.346 -2.887 1.00 0.00 C ATOM 0 H LEU A 43 2.165 -6.007 -4.066 1.00 0.00 H new ATOM 0 HA LEU A 43 4.013 -7.212 -2.096 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.794 -4.433 -2.132 1.00 0.00 H new ATOM 0 HB3 LEU A 43 4.054 -5.020 -1.064 1.00 0.00 H new ATOM 0 HG LEU A 43 4.363 -4.702 -4.063 1.00 0.00 H new ATOM 0 HD11 LEU A 43 5.724 -2.723 -3.513 1.00 0.00 H new ATOM 0 HD12 LEU A 43 4.036 -2.533 -2.981 1.00 0.00 H new ATOM 0 HD13 LEU A 43 5.304 -2.918 -1.794 1.00 0.00 H new ATOM 0 HD21 LEU A 43 6.767 -4.958 -3.582 1.00 0.00 H new ATOM 0 HD22 LEU A 43 6.389 -5.241 -1.866 1.00 0.00 H new ATOM 0 HD23 LEU A 43 5.841 -6.399 -3.101 1.00 0.00 H new ATOM 543 N ARG A 44 1.043 -7.574 -1.908 1.00 0.00 N ATOM 544 CA ARG A 44 -0.125 -7.954 -1.124 1.00 0.00 C ATOM 545 C ARG A 44 0.274 -8.327 0.301 1.00 0.00 C ATOM 546 O ARG A 44 -0.361 -7.904 1.265 1.00 0.00 O ATOM 547 CB ARG A 44 -0.850 -9.127 -1.786 1.00 0.00 C ATOM 548 CG ARG A 44 -0.069 -10.430 -1.741 1.00 0.00 C ATOM 549 CD ARG A 44 -0.540 -11.400 -2.813 1.00 0.00 C ATOM 550 NE ARG A 44 -0.116 -12.770 -2.536 1.00 0.00 N ATOM 551 CZ ARG A 44 1.071 -13.256 -2.884 1.00 0.00 C ATOM 552 NH1 ARG A 44 1.946 -12.488 -3.518 1.00 0.00 N ATOM 553 NH2 ARG A 44 1.384 -14.513 -2.598 1.00 0.00 N ATOM 0 H ARG A 44 1.029 -7.905 -2.873 1.00 0.00 H new ATOM 0 HA ARG A 44 -0.797 -7.097 -1.082 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.812 -9.273 -1.294 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -1.059 -8.874 -2.826 1.00 0.00 H new ATOM 0 HG2 ARG A 44 0.993 -10.224 -1.877 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -0.182 -10.889 -0.759 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -1.627 -11.364 -2.882 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.149 -11.088 -3.781 1.00 0.00 H new ATOM 0 HE ARG A 44 -0.766 -13.387 -2.049 1.00 0.00 H new ATOM 0 HH11 ARG A 44 1.709 -11.521 -3.740 1.00 0.00 H new ATOM 0 HH12 ARG A 44 2.856 -12.864 -3.784 1.00 0.00 H new ATOM 0 HH21 ARG A 44 0.713 -15.107 -2.111 1.00 0.00 H new ATOM 0 HH22 ARG A 44 2.295 -14.885 -2.865 1.00 0.00 H new ATOM 567 N GLY A 45 1.332 -9.124 0.424 1.00 0.00 N ATOM 568 CA GLY A 45 1.797 -9.541 1.734 1.00 0.00 C ATOM 569 C GLY A 45 3.290 -9.800 1.763 1.00 0.00 C ATOM 570 O GLY A 45 3.737 -10.919 1.514 1.00 0.00 O ATOM 0 H GLY A 45 1.874 -9.488 -0.359 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.550 -8.772 2.466 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.268 -10.446 2.033 1.00 0.00 H new ATOM 574 N GLN A 46 4.063 -8.762 2.067 1.00 0.00 N ATOM 575 CA GLN A 46 5.515 -8.883 2.125 1.00 0.00 C ATOM 576 C GLN A 46 6.139 -7.649 2.769 1.00 0.00 C ATOM 577 O GLN A 46 5.442 -6.686 3.093 1.00 0.00 O ATOM 578 CB GLN A 46 6.088 -9.085 0.721 1.00 0.00 C ATOM 579 CG GLN A 46 6.142 -7.809 -0.103 1.00 0.00 C ATOM 580 CD GLN A 46 7.154 -7.885 -1.230 1.00 0.00 C ATOM 581 OE1 GLN A 46 8.141 -6.998 -1.199 1.00 0.00 O flip ATOM 582 NE2 GLN A 46 7.049 -8.731 -2.118 1.00 0.00 N flip ATOM 0 H GLN A 46 3.708 -7.829 2.277 1.00 0.00 H new ATOM 0 HA GLN A 46 5.758 -9.752 2.737 1.00 0.00 H new ATOM 0 HB2 GLN A 46 7.094 -9.497 0.804 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.484 -9.823 0.194 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.155 -7.607 -0.519 1.00 0.00 H new ATOM 0 HG3 GLN A 46 6.391 -6.971 0.548 1.00 0.00 H new ATOM 0 HE21 GLN A 46 6.274 -9.394 -2.102 1.00 0.00 H new ATOM 0 HE22 GLN A 46 7.737 -8.769 -2.870 1.00 0.00 H new ATOM 591 N HIS A 47 7.455 -7.683 2.951 1.00 0.00 N ATOM 592 CA HIS A 47 8.173 -6.567 3.555 1.00 0.00 C ATOM 593 C HIS A 47 8.574 -5.542 2.498 1.00 0.00 C ATOM 594 O HIS A 47 9.431 -5.808 1.656 1.00 0.00 O ATOM 595 CB HIS A 47 9.414 -7.070 4.292 1.00 0.00 C ATOM 596 CG HIS A 47 9.101 -7.819 5.550 1.00 0.00 C ATOM 597 ND1 HIS A 47 9.523 -7.407 6.797 1.00 0.00 N ATOM 598 CD2 HIS A 47 8.402 -8.961 5.750 1.00 0.00 C ATOM 599 CE1 HIS A 47 9.098 -8.263 7.709 1.00 0.00 C ATOM 600 NE2 HIS A 47 8.415 -9.215 7.100 1.00 0.00 N ATOM 0 H HIS A 47 8.046 -8.472 2.689 1.00 0.00 H new ATOM 0 HA HIS A 47 7.507 -6.083 4.270 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.985 -7.717 3.626 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.052 -6.220 4.534 1.00 0.00 H new ATOM 0 HD2 HIS A 47 7.923 -9.561 4.990 1.00 0.00 H new ATOM 0 HE1 HIS A 47 9.278 -8.196 8.772 1.00 0.00 H new ATOM 0 HE2 HIS A 47 7.969 -10.010 7.558 1.00 0.00 H new ATOM 609 N PHE A 48 7.948 -4.371 2.548 1.00 0.00 N ATOM 610 CA PHE A 48 8.239 -3.307 1.594 1.00 0.00 C ATOM 611 C PHE A 48 8.849 -2.098 2.297 1.00 0.00 C ATOM 612 O PHE A 48 9.009 -2.091 3.517 1.00 0.00 O ATOM 613 CB PHE A 48 6.964 -2.893 0.856 1.00 0.00 C ATOM 614 CG PHE A 48 5.758 -2.806 1.746 1.00 0.00 C ATOM 615 CD1 PHE A 48 5.033 -3.942 2.066 1.00 0.00 C ATOM 616 CD2 PHE A 48 5.348 -1.587 2.262 1.00 0.00 C ATOM 617 CE1 PHE A 48 3.922 -3.865 2.885 1.00 0.00 C ATOM 618 CE2 PHE A 48 4.239 -1.504 3.082 1.00 0.00 C ATOM 619 CZ PHE A 48 3.524 -2.644 3.393 1.00 0.00 C ATOM 0 H PHE A 48 7.236 -4.135 3.239 1.00 0.00 H new ATOM 0 HA PHE A 48 8.961 -3.687 0.872 1.00 0.00 H new ATOM 0 HB2 PHE A 48 7.126 -1.925 0.382 1.00 0.00 H new ATOM 0 HB3 PHE A 48 6.766 -3.609 0.059 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.339 -4.899 1.671 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.902 -0.692 2.020 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.366 -4.759 3.127 1.00 0.00 H new ATOM 0 HE2 PHE A 48 3.931 -0.548 3.480 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.656 -2.581 4.032 1.00 0.00 H new ATOM 629 N TYR A 49 9.188 -1.078 1.517 1.00 0.00 N ATOM 630 CA TYR A 49 9.783 0.136 2.063 1.00 0.00 C ATOM 631 C TYR A 49 8.968 1.366 1.674 1.00 0.00 C ATOM 632 O TYR A 49 8.370 1.413 0.600 1.00 0.00 O ATOM 633 CB TYR A 49 11.223 0.289 1.570 1.00 0.00 C ATOM 634 CG TYR A 49 12.223 -0.528 2.358 1.00 0.00 C ATOM 635 CD1 TYR A 49 12.387 -1.885 2.112 1.00 0.00 C ATOM 636 CD2 TYR A 49 13.002 0.058 3.348 1.00 0.00 C ATOM 637 CE1 TYR A 49 13.299 -2.636 2.830 1.00 0.00 C ATOM 638 CE2 TYR A 49 13.916 -0.684 4.070 1.00 0.00 C ATOM 639 CZ TYR A 49 14.061 -2.031 3.807 1.00 0.00 C ATOM 640 OH TYR A 49 14.970 -2.774 4.525 1.00 0.00 O ATOM 0 H TYR A 49 9.061 -1.067 0.505 1.00 0.00 H new ATOM 0 HA TYR A 49 9.784 0.052 3.150 1.00 0.00 H new ATOM 0 HB2 TYR A 49 11.272 -0.005 0.521 1.00 0.00 H new ATOM 0 HB3 TYR A 49 11.506 1.341 1.620 1.00 0.00 H new ATOM 0 HD1 TYR A 49 11.792 -2.362 1.347 1.00 0.00 H new ATOM 0 HD2 TYR A 49 12.891 1.112 3.557 1.00 0.00 H new ATOM 0 HE1 TYR A 49 13.414 -3.690 2.627 1.00 0.00 H new ATOM 0 HE2 TYR A 49 14.514 -0.213 4.836 1.00 0.00 H new ATOM 0 HH TYR A 49 15.425 -2.197 5.173 1.00 0.00 H new ATOM 650 N ALA A 50 8.950 2.359 2.557 1.00 0.00 N ATOM 651 CA ALA A 50 8.211 3.590 2.306 1.00 0.00 C ATOM 652 C ALA A 50 9.159 4.764 2.083 1.00 0.00 C ATOM 653 O ALA A 50 9.925 5.134 2.973 1.00 0.00 O ATOM 654 CB ALA A 50 7.267 3.884 3.463 1.00 0.00 C ATOM 0 H ALA A 50 9.439 2.335 3.452 1.00 0.00 H new ATOM 0 HA ALA A 50 7.624 3.453 1.398 1.00 0.00 H new ATOM 0 HB1 ALA A 50 6.722 4.806 3.262 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.561 3.061 3.574 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.842 3.995 4.382 1.00 0.00 H new ATOM 660 N VAL A 51 9.102 5.345 0.889 1.00 0.00 N ATOM 661 CA VAL A 51 9.956 6.477 0.549 1.00 0.00 C ATOM 662 C VAL A 51 9.217 7.477 -0.333 1.00 0.00 C ATOM 663 O VAL A 51 8.849 7.167 -1.466 1.00 0.00 O ATOM 664 CB VAL A 51 11.235 6.018 -0.176 1.00 0.00 C ATOM 665 CG1 VAL A 51 12.124 7.209 -0.497 1.00 0.00 C ATOM 666 CG2 VAL A 51 11.984 4.994 0.664 1.00 0.00 C ATOM 0 H VAL A 51 8.474 5.051 0.141 1.00 0.00 H new ATOM 0 HA VAL A 51 10.232 6.958 1.487 1.00 0.00 H new ATOM 0 HB VAL A 51 10.950 5.545 -1.116 1.00 0.00 H new ATOM 0 HG11 VAL A 51 13.023 6.865 -1.009 1.00 0.00 H new ATOM 0 HG12 VAL A 51 11.584 7.904 -1.140 1.00 0.00 H new ATOM 0 HG13 VAL A 51 12.404 7.714 0.428 1.00 0.00 H new ATOM 0 HG21 VAL A 51 12.885 4.680 0.137 1.00 0.00 H new ATOM 0 HG22 VAL A 51 12.259 5.439 1.620 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.345 4.128 0.837 1.00 0.00 H new ATOM 676 N GLU A 52 9.003 8.678 0.194 1.00 0.00 N ATOM 677 CA GLU A 52 8.307 9.724 -0.546 1.00 0.00 C ATOM 678 C GLU A 52 6.858 9.328 -0.815 1.00 0.00 C ATOM 679 O GLU A 52 6.320 9.592 -1.891 1.00 0.00 O ATOM 680 CB GLU A 52 9.023 10.007 -1.868 1.00 0.00 C ATOM 681 CG GLU A 52 10.411 10.600 -1.693 1.00 0.00 C ATOM 682 CD GLU A 52 10.918 11.280 -2.950 1.00 0.00 C ATOM 683 OE1 GLU A 52 11.275 10.563 -3.909 1.00 0.00 O ATOM 684 OE2 GLU A 52 10.958 12.528 -2.976 1.00 0.00 O ATOM 0 H GLU A 52 9.301 8.951 1.130 1.00 0.00 H new ATOM 0 HA GLU A 52 8.312 10.628 0.063 1.00 0.00 H new ATOM 0 HB2 GLU A 52 9.102 9.079 -2.435 1.00 0.00 H new ATOM 0 HB3 GLU A 52 8.417 10.692 -2.461 1.00 0.00 H new ATOM 0 HG2 GLU A 52 10.393 11.321 -0.876 1.00 0.00 H new ATOM 0 HG3 GLU A 52 11.106 9.811 -1.406 1.00 0.00 H new ATOM 691 N ARG A 53 6.232 8.692 0.170 1.00 0.00 N ATOM 692 CA ARG A 53 4.846 8.258 0.039 1.00 0.00 C ATOM 693 C ARG A 53 4.709 7.197 -1.049 1.00 0.00 C ATOM 694 O ARG A 53 3.738 7.193 -1.807 1.00 0.00 O ATOM 695 CB ARG A 53 3.943 9.450 -0.279 1.00 0.00 C ATOM 696 CG ARG A 53 4.044 10.579 0.735 1.00 0.00 C ATOM 697 CD ARG A 53 3.276 10.255 2.007 1.00 0.00 C ATOM 698 NE ARG A 53 4.109 9.570 2.990 1.00 0.00 N ATOM 699 CZ ARG A 53 3.888 9.614 4.300 1.00 0.00 C ATOM 700 NH1 ARG A 53 2.866 10.309 4.779 1.00 0.00 N ATOM 701 NH2 ARG A 53 4.691 8.964 5.132 1.00 0.00 N ATOM 0 H ARG A 53 6.662 8.466 1.067 1.00 0.00 H new ATOM 0 HA ARG A 53 4.537 7.822 0.989 1.00 0.00 H new ATOM 0 HB2 ARG A 53 4.199 9.836 -1.266 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.909 9.109 -0.328 1.00 0.00 H new ATOM 0 HG2 ARG A 53 5.091 10.760 0.977 1.00 0.00 H new ATOM 0 HG3 ARG A 53 3.655 11.498 0.298 1.00 0.00 H new ATOM 0 HD2 ARG A 53 2.888 11.177 2.440 1.00 0.00 H new ATOM 0 HD3 ARG A 53 2.417 9.631 1.762 1.00 0.00 H new ATOM 0 HE ARG A 53 4.905 9.028 2.653 1.00 0.00 H new ATOM 0 HH11 ARG A 53 2.248 10.811 4.142 1.00 0.00 H new ATOM 0 HH12 ARG A 53 2.698 10.342 5.785 1.00 0.00 H new ATOM 0 HH21 ARG A 53 5.479 8.430 4.767 1.00 0.00 H new ATOM 0 HH22 ARG A 53 4.520 8.999 6.137 1.00 0.00 H new ATOM 715 N ARG A 54 5.687 6.301 -1.121 1.00 0.00 N ATOM 716 CA ARG A 54 5.677 5.237 -2.118 1.00 0.00 C ATOM 717 C ARG A 54 5.961 3.884 -1.472 1.00 0.00 C ATOM 718 O ARG A 54 6.221 3.800 -0.273 1.00 0.00 O ATOM 719 CB ARG A 54 6.711 5.520 -3.209 1.00 0.00 C ATOM 720 CG ARG A 54 6.191 6.413 -4.324 1.00 0.00 C ATOM 721 CD ARG A 54 6.880 6.111 -5.646 1.00 0.00 C ATOM 722 NE ARG A 54 6.228 6.780 -6.768 1.00 0.00 N ATOM 723 CZ ARG A 54 6.460 8.044 -7.106 1.00 0.00 C ATOM 724 NH1 ARG A 54 7.324 8.771 -6.411 1.00 0.00 N ATOM 725 NH2 ARG A 54 5.827 8.582 -8.140 1.00 0.00 N ATOM 0 H ARG A 54 6.497 6.290 -0.501 1.00 0.00 H new ATOM 0 HA ARG A 54 4.685 5.205 -2.568 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.585 5.989 -2.757 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.043 4.574 -3.637 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.116 6.273 -4.432 1.00 0.00 H new ATOM 0 HG3 ARG A 54 6.351 7.458 -4.059 1.00 0.00 H new ATOM 0 HD2 ARG A 54 7.922 6.426 -5.592 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.881 5.034 -5.817 1.00 0.00 H new ATOM 0 HE ARG A 54 5.558 6.248 -7.323 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.812 8.360 -5.615 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.501 9.741 -6.672 1.00 0.00 H new ATOM 0 HH21 ARG A 54 5.162 8.025 -8.676 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.006 9.552 -8.399 1.00 0.00 H new ATOM 739 N ALA A 55 5.908 2.827 -2.277 1.00 0.00 N ATOM 740 CA ALA A 55 6.161 1.479 -1.785 1.00 0.00 C ATOM 741 C ALA A 55 7.208 0.770 -2.637 1.00 0.00 C ATOM 742 O ALA A 55 6.995 0.530 -3.826 1.00 0.00 O ATOM 743 CB ALA A 55 4.869 0.676 -1.757 1.00 0.00 C ATOM 0 H ALA A 55 5.692 2.879 -3.273 1.00 0.00 H new ATOM 0 HA ALA A 55 6.550 1.557 -0.770 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.073 -0.329 -1.387 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.151 1.166 -1.099 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.456 0.615 -2.764 1.00 0.00 H new ATOM 749 N TYR A 56 8.338 0.439 -2.024 1.00 0.00 N ATOM 750 CA TYR A 56 9.420 -0.240 -2.728 1.00 0.00 C ATOM 751 C TYR A 56 9.742 -1.579 -2.071 1.00 0.00 C ATOM 752 O TYR A 56 10.012 -1.646 -0.872 1.00 0.00 O ATOM 753 CB TYR A 56 10.670 0.641 -2.756 1.00 0.00 C ATOM 754 CG TYR A 56 10.477 1.941 -3.505 1.00 0.00 C ATOM 755 CD1 TYR A 56 10.009 3.076 -2.855 1.00 0.00 C ATOM 756 CD2 TYR A 56 10.763 2.033 -4.861 1.00 0.00 C ATOM 757 CE1 TYR A 56 9.831 4.266 -3.535 1.00 0.00 C ATOM 758 CE2 TYR A 56 10.590 3.219 -5.548 1.00 0.00 C ATOM 759 CZ TYR A 56 10.123 4.332 -4.881 1.00 0.00 C ATOM 760 OH TYR A 56 9.948 5.515 -5.562 1.00 0.00 O ATOM 0 H TYR A 56 8.529 0.630 -1.040 1.00 0.00 H new ATOM 0 HA TYR A 56 9.093 -0.427 -3.751 1.00 0.00 H new ATOM 0 HB2 TYR A 56 10.971 0.862 -1.732 1.00 0.00 H new ATOM 0 HB3 TYR A 56 11.487 0.084 -3.215 1.00 0.00 H new ATOM 0 HD1 TYR A 56 9.780 3.028 -1.801 1.00 0.00 H new ATOM 0 HD2 TYR A 56 11.127 1.163 -5.387 1.00 0.00 H new ATOM 0 HE1 TYR A 56 9.465 5.139 -3.015 1.00 0.00 H new ATOM 0 HE2 TYR A 56 10.819 3.274 -6.602 1.00 0.00 H new ATOM 0 HH TYR A 56 10.200 5.392 -6.501 1.00 0.00 H new ATOM 770 N CYS A 57 9.712 -2.643 -2.866 1.00 0.00 N ATOM 771 CA CYS A 57 10.001 -3.981 -2.365 1.00 0.00 C ATOM 772 C CYS A 57 11.461 -4.099 -1.939 1.00 0.00 C ATOM 773 O CYS A 57 12.340 -3.461 -2.518 1.00 0.00 O ATOM 774 CB CYS A 57 9.684 -5.028 -3.434 1.00 0.00 C ATOM 775 SG CYS A 57 10.589 -4.791 -4.998 1.00 0.00 S ATOM 0 H CYS A 57 9.490 -2.604 -3.861 1.00 0.00 H new ATOM 0 HA CYS A 57 9.371 -4.159 -1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.916 -6.017 -3.039 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.614 -5.010 -3.639 1.00 0.00 H new ATOM 780 N GLU A 58 11.711 -4.919 -0.923 1.00 0.00 N ATOM 781 CA GLU A 58 13.065 -5.119 -0.419 1.00 0.00 C ATOM 782 C GLU A 58 14.081 -5.072 -1.556 1.00 0.00 C ATOM 783 O GLU A 58 15.121 -4.423 -1.447 1.00 0.00 O ATOM 784 CB GLU A 58 13.167 -6.458 0.316 1.00 0.00 C ATOM 785 CG GLU A 58 14.558 -6.754 0.850 1.00 0.00 C ATOM 786 CD GLU A 58 14.753 -8.220 1.187 1.00 0.00 C ATOM 787 OE1 GLU A 58 15.124 -8.994 0.281 1.00 0.00 O ATOM 788 OE2 GLU A 58 14.534 -8.592 2.359 1.00 0.00 O ATOM 0 H GLU A 58 10.995 -5.455 -0.433 1.00 0.00 H new ATOM 0 HA GLU A 58 13.289 -4.312 0.279 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.460 -6.462 1.146 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.869 -7.258 -0.361 1.00 0.00 H new ATOM 0 HG2 GLU A 58 15.299 -6.453 0.109 1.00 0.00 H new ATOM 0 HG3 GLU A 58 14.736 -6.153 1.742 1.00 0.00 H new ATOM 795 N GLY A 59 13.772 -5.765 -2.648 1.00 0.00 N ATOM 796 CA GLY A 59 14.668 -5.790 -3.789 1.00 0.00 C ATOM 797 C GLY A 59 14.948 -4.405 -4.337 1.00 0.00 C ATOM 798 O GLY A 59 16.062 -3.894 -4.213 1.00 0.00 O ATOM 0 H GLY A 59 12.917 -6.309 -2.763 1.00 0.00 H new ATOM 0 HA2 GLY A 59 15.608 -6.259 -3.499 1.00 0.00 H new ATOM 0 HA3 GLY A 59 14.233 -6.407 -4.575 1.00 0.00 H new ATOM 802 N CYS A 60 13.936 -3.795 -4.945 1.00 0.00 N ATOM 803 CA CYS A 60 14.079 -2.461 -5.516 1.00 0.00 C ATOM 804 C CYS A 60 14.689 -1.498 -4.502 1.00 0.00 C ATOM 805 O CYS A 60 15.666 -0.808 -4.795 1.00 0.00 O ATOM 806 CB CYS A 60 12.720 -1.935 -5.982 1.00 0.00 C ATOM 807 SG CYS A 60 12.193 -2.573 -7.605 1.00 0.00 S ATOM 0 H CYS A 60 13.008 -4.203 -5.055 1.00 0.00 H new ATOM 0 HA CYS A 60 14.748 -2.530 -6.374 1.00 0.00 H new ATOM 0 HB2 CYS A 60 11.967 -2.196 -5.239 1.00 0.00 H new ATOM 0 HB3 CYS A 60 12.759 -0.847 -6.027 1.00 0.00 H new ATOM 812 N TYR A 61 14.106 -1.456 -3.309 1.00 0.00 N ATOM 813 CA TYR A 61 14.590 -0.576 -2.252 1.00 0.00 C ATOM 814 C TYR A 61 16.110 -0.643 -2.141 1.00 0.00 C ATOM 815 O TYR A 61 16.778 0.378 -1.982 1.00 0.00 O ATOM 816 CB TYR A 61 13.952 -0.954 -0.914 1.00 0.00 C ATOM 817 CG TYR A 61 14.473 -0.147 0.254 1.00 0.00 C ATOM 818 CD1 TYR A 61 13.963 1.116 0.533 1.00 0.00 C ATOM 819 CD2 TYR A 61 15.475 -0.645 1.077 1.00 0.00 C ATOM 820 CE1 TYR A 61 14.436 1.857 1.599 1.00 0.00 C ATOM 821 CE2 TYR A 61 15.953 0.088 2.146 1.00 0.00 C ATOM 822 CZ TYR A 61 15.431 1.339 2.402 1.00 0.00 C ATOM 823 OH TYR A 61 15.905 2.074 3.465 1.00 0.00 O ATOM 0 H TYR A 61 13.297 -2.021 -3.050 1.00 0.00 H new ATOM 0 HA TYR A 61 14.307 0.446 -2.506 1.00 0.00 H new ATOM 0 HB2 TYR A 61 12.873 -0.820 -0.985 1.00 0.00 H new ATOM 0 HB3 TYR A 61 14.130 -2.012 -0.722 1.00 0.00 H new ATOM 0 HD1 TYR A 61 13.184 1.525 -0.094 1.00 0.00 H new ATOM 0 HD2 TYR A 61 15.888 -1.623 0.878 1.00 0.00 H new ATOM 0 HE1 TYR A 61 14.029 2.836 1.802 1.00 0.00 H new ATOM 0 HE2 TYR A 61 16.731 -0.316 2.777 1.00 0.00 H new ATOM 0 HH TYR A 61 16.602 1.566 3.929 1.00 0.00 H new ATOM 833 N VAL A 62 16.650 -1.855 -2.226 1.00 0.00 N ATOM 834 CA VAL A 62 18.091 -2.058 -2.137 1.00 0.00 C ATOM 835 C VAL A 62 18.786 -1.635 -3.427 1.00 0.00 C ATOM 836 O VAL A 62 19.835 -0.993 -3.397 1.00 0.00 O ATOM 837 CB VAL A 62 18.434 -3.530 -1.841 1.00 0.00 C ATOM 838 CG1 VAL A 62 19.941 -3.734 -1.821 1.00 0.00 C ATOM 839 CG2 VAL A 62 17.811 -3.966 -0.524 1.00 0.00 C ATOM 0 H VAL A 62 16.111 -2.711 -2.356 1.00 0.00 H new ATOM 0 HA VAL A 62 18.448 -1.438 -1.315 1.00 0.00 H new ATOM 0 HB VAL A 62 18.019 -4.149 -2.636 1.00 0.00 H new ATOM 0 HG11 VAL A 62 20.164 -4.780 -1.610 1.00 0.00 H new ATOM 0 HG12 VAL A 62 20.358 -3.462 -2.791 1.00 0.00 H new ATOM 0 HG13 VAL A 62 20.383 -3.106 -1.047 1.00 0.00 H new ATOM 0 HG21 VAL A 62 18.063 -5.009 -0.330 1.00 0.00 H new ATOM 0 HG22 VAL A 62 18.195 -3.343 0.284 1.00 0.00 H new ATOM 0 HG23 VAL A 62 16.728 -3.859 -0.581 1.00 0.00 H new ATOM 849 N ALA A 63 18.193 -2.000 -4.559 1.00 0.00 N ATOM 850 CA ALA A 63 18.754 -1.657 -5.860 1.00 0.00 C ATOM 851 C ALA A 63 18.995 -0.155 -5.975 1.00 0.00 C ATOM 852 O ALA A 63 20.046 0.282 -6.444 1.00 0.00 O ATOM 853 CB ALA A 63 17.833 -2.132 -6.974 1.00 0.00 C ATOM 0 H ALA A 63 17.324 -2.533 -4.601 1.00 0.00 H new ATOM 0 HA ALA A 63 19.715 -2.162 -5.958 1.00 0.00 H new ATOM 0 HB1 ALA A 63 18.265 -1.869 -7.940 1.00 0.00 H new ATOM 0 HB2 ALA A 63 17.715 -3.214 -6.912 1.00 0.00 H new ATOM 0 HB3 ALA A 63 16.859 -1.654 -6.870 1.00 0.00 H new ATOM 859 N THR A 64 18.013 0.632 -5.545 1.00 0.00 N ATOM 860 CA THR A 64 18.117 2.084 -5.602 1.00 0.00 C ATOM 861 C THR A 64 19.358 2.575 -4.865 1.00 0.00 C ATOM 862 O THR A 64 20.109 3.406 -5.378 1.00 0.00 O ATOM 863 CB THR A 64 16.873 2.761 -4.996 1.00 0.00 C ATOM 864 OG1 THR A 64 16.765 2.432 -3.606 1.00 0.00 O ATOM 865 CG2 THR A 64 15.611 2.325 -5.725 1.00 0.00 C ATOM 0 H THR A 64 17.137 0.287 -5.153 1.00 0.00 H new ATOM 0 HA THR A 64 18.192 2.354 -6.655 1.00 0.00 H new ATOM 0 HB THR A 64 16.983 3.840 -5.106 1.00 0.00 H new ATOM 0 HG1 THR A 64 16.818 1.460 -3.495 1.00 0.00 H new ATOM 0 HG21 THR A 64 14.746 2.816 -5.280 1.00 0.00 H new ATOM 0 HG22 THR A 64 15.684 2.602 -6.777 1.00 0.00 H new ATOM 0 HG23 THR A 64 15.498 1.244 -5.642 1.00 0.00 H new ATOM 873 N LEU A 65 19.570 2.057 -3.660 1.00 0.00 N ATOM 874 CA LEU A 65 20.722 2.443 -2.853 1.00 0.00 C ATOM 875 C LEU A 65 22.024 2.024 -3.527 1.00 0.00 C ATOM 876 O LEU A 65 22.976 2.800 -3.594 1.00 0.00 O ATOM 877 CB LEU A 65 20.628 1.813 -1.462 1.00 0.00 C ATOM 878 CG LEU A 65 19.296 1.991 -0.733 1.00 0.00 C ATOM 879 CD1 LEU A 65 19.218 1.063 0.470 1.00 0.00 C ATOM 880 CD2 LEU A 65 19.111 3.439 -0.305 1.00 0.00 C ATOM 0 H LEU A 65 18.959 1.369 -3.220 1.00 0.00 H new ATOM 0 HA LEU A 65 20.719 3.529 -2.755 1.00 0.00 H new ATOM 0 HB2 LEU A 65 20.829 0.746 -1.554 1.00 0.00 H new ATOM 0 HB3 LEU A 65 21.418 2.234 -0.840 1.00 0.00 H new ATOM 0 HG LEU A 65 18.490 1.731 -1.420 1.00 0.00 H new ATOM 0 HD11 LEU A 65 18.263 1.204 0.977 1.00 0.00 H new ATOM 0 HD12 LEU A 65 19.304 0.028 0.138 1.00 0.00 H new ATOM 0 HD13 LEU A 65 20.031 1.291 1.159 1.00 0.00 H new ATOM 0 HD21 LEU A 65 18.158 3.547 0.212 1.00 0.00 H new ATOM 0 HD22 LEU A 65 19.922 3.727 0.365 1.00 0.00 H new ATOM 0 HD23 LEU A 65 19.121 4.083 -1.185 1.00 0.00 H new ATOM 892 N GLU A 66 22.056 0.792 -4.026 1.00 0.00 N ATOM 893 CA GLU A 66 23.242 0.271 -4.697 1.00 0.00 C ATOM 894 C GLU A 66 23.919 1.358 -5.527 1.00 0.00 C ATOM 895 O GLU A 66 25.140 1.512 -5.491 1.00 0.00 O ATOM 896 CB GLU A 66 22.870 -0.913 -5.592 1.00 0.00 C ATOM 897 CG GLU A 66 23.936 -1.994 -5.645 1.00 0.00 C ATOM 898 CD GLU A 66 24.618 -2.207 -4.307 1.00 0.00 C ATOM 899 OE1 GLU A 66 23.912 -2.512 -3.323 1.00 0.00 O ATOM 900 OE2 GLU A 66 25.858 -2.068 -4.244 1.00 0.00 O ATOM 0 H GLU A 66 21.276 0.137 -3.978 1.00 0.00 H new ATOM 0 HA GLU A 66 23.942 -0.067 -3.933 1.00 0.00 H new ATOM 0 HB2 GLU A 66 21.938 -1.350 -5.233 1.00 0.00 H new ATOM 0 HB3 GLU A 66 22.683 -0.549 -6.602 1.00 0.00 H new ATOM 0 HG2 GLU A 66 23.483 -2.930 -5.971 1.00 0.00 H new ATOM 0 HG3 GLU A 66 24.684 -1.725 -6.391 1.00 0.00 H new ATOM 907 N SER A 67 23.117 2.108 -6.276 1.00 0.00 N ATOM 908 CA SER A 67 23.638 3.178 -7.119 1.00 0.00 C ATOM 909 C SER A 67 23.313 4.545 -6.525 1.00 0.00 C ATOM 910 O SER A 67 22.225 4.761 -5.993 1.00 0.00 O ATOM 911 CB SER A 67 23.057 3.072 -8.530 1.00 0.00 C ATOM 912 OG SER A 67 21.640 3.076 -8.501 1.00 0.00 O ATOM 0 H SER A 67 22.104 1.995 -6.316 1.00 0.00 H new ATOM 0 HA SER A 67 24.722 3.072 -7.170 1.00 0.00 H new ATOM 0 HB2 SER A 67 23.414 3.904 -9.137 1.00 0.00 H new ATOM 0 HB3 SER A 67 23.411 2.157 -9.005 1.00 0.00 H new ATOM 0 HG SER A 67 21.294 3.009 -9.415 1.00 0.00 H new ATOM 918 N GLY A 68 24.267 5.466 -6.620 1.00 0.00 N ATOM 919 CA GLY A 68 24.065 6.801 -6.088 1.00 0.00 C ATOM 920 C GLY A 68 25.371 7.524 -5.825 1.00 0.00 C ATOM 921 O GLY A 68 26.364 6.926 -5.411 1.00 0.00 O ATOM 0 H GLY A 68 25.176 5.311 -7.056 1.00 0.00 H new ATOM 0 HA2 GLY A 68 23.467 7.382 -6.790 1.00 0.00 H new ATOM 0 HA3 GLY A 68 23.496 6.737 -5.161 1.00 0.00 H new ATOM 925 N PRO A 69 25.381 8.843 -6.068 1.00 0.00 N ATOM 926 CA PRO A 69 26.569 9.677 -5.862 1.00 0.00 C ATOM 927 C PRO A 69 26.909 9.848 -4.385 1.00 0.00 C ATOM 928 O PRO A 69 27.814 10.603 -4.030 1.00 0.00 O ATOM 929 CB PRO A 69 26.170 11.021 -6.477 1.00 0.00 C ATOM 930 CG PRO A 69 24.683 11.048 -6.397 1.00 0.00 C ATOM 931 CD PRO A 69 24.233 9.623 -6.562 1.00 0.00 C ATOM 0 HA PRO A 69 27.459 9.235 -6.309 1.00 0.00 H new ATOM 0 HB2 PRO A 69 26.611 11.854 -5.929 1.00 0.00 H new ATOM 0 HB3 PRO A 69 26.512 11.101 -7.509 1.00 0.00 H new ATOM 0 HG2 PRO A 69 24.351 11.454 -5.441 1.00 0.00 H new ATOM 0 HG3 PRO A 69 24.262 11.683 -7.176 1.00 0.00 H new ATOM 0 HD2 PRO A 69 23.330 9.418 -5.987 1.00 0.00 H new ATOM 0 HD3 PRO A 69 24.007 9.391 -7.603 1.00 0.00 H new ATOM 939 N SER A 70 26.178 9.141 -3.529 1.00 0.00 N ATOM 940 CA SER A 70 26.400 9.217 -2.090 1.00 0.00 C ATOM 941 C SER A 70 27.869 8.976 -1.754 1.00 0.00 C ATOM 942 O SER A 70 28.554 8.209 -2.431 1.00 0.00 O ATOM 943 CB SER A 70 25.524 8.195 -1.363 1.00 0.00 C ATOM 944 OG SER A 70 25.720 8.262 0.039 1.00 0.00 O ATOM 0 H SER A 70 25.427 8.509 -3.807 1.00 0.00 H new ATOM 0 HA SER A 70 26.129 10.219 -1.757 1.00 0.00 H new ATOM 0 HB2 SER A 70 24.475 8.379 -1.596 1.00 0.00 H new ATOM 0 HB3 SER A 70 25.758 7.192 -1.719 1.00 0.00 H new ATOM 0 HG SER A 70 25.148 7.601 0.481 1.00 0.00 H new ATOM 950 N SER A 71 28.345 9.636 -0.703 1.00 0.00 N ATOM 951 CA SER A 71 29.733 9.497 -0.278 1.00 0.00 C ATOM 952 C SER A 71 29.875 8.388 0.760 1.00 0.00 C ATOM 953 O SER A 71 30.782 7.561 0.681 1.00 0.00 O ATOM 954 CB SER A 71 30.247 10.819 0.297 1.00 0.00 C ATOM 955 OG SER A 71 29.423 11.267 1.360 1.00 0.00 O ATOM 0 H SER A 71 27.790 10.272 -0.130 1.00 0.00 H new ATOM 0 HA SER A 71 30.330 9.232 -1.151 1.00 0.00 H new ATOM 0 HB2 SER A 71 31.269 10.691 0.654 1.00 0.00 H new ATOM 0 HB3 SER A 71 30.276 11.574 -0.488 1.00 0.00 H new ATOM 0 HG SER A 71 29.773 12.112 1.712 1.00 0.00 H new ATOM 961 N GLY A 72 28.971 8.379 1.735 1.00 0.00 N ATOM 962 CA GLY A 72 29.012 7.368 2.776 1.00 0.00 C ATOM 963 C GLY A 72 28.127 7.716 3.956 1.00 0.00 C ATOM 964 O GLY A 72 28.509 7.440 5.093 1.00 0.00 O ATOM 0 H GLY A 72 28.211 9.054 1.823 1.00 0.00 H new ATOM 0 HA2 GLY A 72 28.699 6.410 2.361 1.00 0.00 H new ATOM 0 HA3 GLY A 72 30.039 7.246 3.120 1.00 0.00 H new TER 968 GLY A 72 HETATM 969 ZN ZN A 201 -7.955 -1.530 -5.947 1.00 0.00 ZN HETATM 970 ZN ZN A 401 10.155 -3.377 -6.801 1.00 0.00 ZN