USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 305 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 21 SER OG : rot 170:sc= 0.942 USER MOD Set 1.2: A 47 CYS SG : rot 170:sc= 0.696 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 38:sc= 0.126 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 9 GLN : amide:sc= -0.832 K(o=-0.83,f=-2.3) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 50:sc= -1.1 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -170:sc= -0.486 USER MOD Single : A 23 SER OG : rot -140:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot 31:sc= 0.0976 USER MOD Single : A 30 MET CE :methyl -120:sc= 0 (180deg=-0.0702) USER MOD Single : A 32 CYS SG : rot 50:sc= -0.34 USER MOD Single : A 34 SER OG : rot -77:sc= 1 USER MOD Single : A 35 CYS SG : rot -33:sc= 0.807 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=-0.0076) USER MOD Single : A 41 SER OG : rot 76:sc= 1.04 USER MOD Single : A 44 CYS SG : rot 76:sc= -1.58 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.378 22.991 -23.544 1.00 0.00 N ATOM 2 CA GLY A 1 2.278 22.116 -23.184 1.00 0.00 C ATOM 3 C GLY A 1 2.001 22.117 -21.693 1.00 0.00 C ATOM 4 O GLY A 1 2.913 21.936 -20.886 1.00 0.00 O ATOM 0 H1 GLY A 1 3.528 22.955 -24.573 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.153 23.966 -23.261 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.243 22.680 -23.057 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.380 22.428 -23.718 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.505 21.100 -23.508 1.00 0.00 H new ATOM 8 N SER A 2 0.740 22.322 -21.327 1.00 0.00 N ATOM 9 CA SER A 2 0.347 22.351 -19.923 1.00 0.00 C ATOM 10 C SER A 2 -0.661 21.247 -19.618 1.00 0.00 C ATOM 11 O SER A 2 -1.687 21.126 -20.288 1.00 0.00 O ATOM 12 CB SER A 2 -0.249 23.714 -19.567 1.00 0.00 C ATOM 13 OG SER A 2 -1.367 24.012 -20.386 1.00 0.00 O ATOM 0 H SER A 2 -0.027 22.470 -21.983 1.00 0.00 H new ATOM 0 HA SER A 2 1.238 22.183 -19.318 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.550 23.720 -18.519 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.509 24.488 -19.686 1.00 0.00 H new ATOM 0 HG SER A 2 -1.885 23.195 -20.542 1.00 0.00 H new ATOM 19 N SER A 3 -0.361 20.445 -18.602 1.00 0.00 N ATOM 20 CA SER A 3 -1.238 19.348 -18.210 1.00 0.00 C ATOM 21 C SER A 3 -1.656 19.482 -16.748 1.00 0.00 C ATOM 22 O SER A 3 -0.882 19.941 -15.910 1.00 0.00 O ATOM 23 CB SER A 3 -0.540 18.005 -18.431 1.00 0.00 C ATOM 24 OG SER A 3 0.587 17.870 -17.581 1.00 0.00 O ATOM 0 H SER A 3 0.482 20.534 -18.035 1.00 0.00 H new ATOM 0 HA SER A 3 -2.133 19.391 -18.831 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.241 17.192 -18.243 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.227 17.921 -19.472 1.00 0.00 H new ATOM 0 HG SER A 3 1.015 17.003 -17.740 1.00 0.00 H new ATOM 30 N GLY A 4 -2.887 19.078 -16.452 1.00 0.00 N ATOM 31 CA GLY A 4 -3.388 19.162 -15.092 1.00 0.00 C ATOM 32 C GLY A 4 -3.396 17.816 -14.394 1.00 0.00 C ATOM 33 O GLY A 4 -3.532 16.776 -15.037 1.00 0.00 O ATOM 0 H GLY A 4 -3.546 18.694 -17.129 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.772 19.859 -14.524 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.400 19.567 -15.105 1.00 0.00 H new ATOM 37 N SER A 5 -3.247 17.836 -13.073 1.00 0.00 N ATOM 38 CA SER A 5 -3.232 16.608 -12.287 1.00 0.00 C ATOM 39 C SER A 5 -4.361 16.606 -11.261 1.00 0.00 C ATOM 40 O SER A 5 -5.157 15.669 -11.201 1.00 0.00 O ATOM 41 CB SER A 5 -1.885 16.447 -11.580 1.00 0.00 C ATOM 42 OG SER A 5 -0.820 16.405 -12.514 1.00 0.00 O ATOM 0 H SER A 5 -3.135 18.689 -12.525 1.00 0.00 H new ATOM 0 HA SER A 5 -3.381 15.769 -12.967 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.733 17.275 -10.888 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.889 15.532 -10.987 1.00 0.00 H new ATOM 0 HG SER A 5 0.030 16.303 -12.037 1.00 0.00 H new ATOM 48 N SER A 6 -4.423 17.662 -10.456 1.00 0.00 N ATOM 49 CA SER A 6 -5.452 17.781 -9.430 1.00 0.00 C ATOM 50 C SER A 6 -6.808 17.332 -9.965 1.00 0.00 C ATOM 51 O SER A 6 -7.591 16.701 -9.256 1.00 0.00 O ATOM 52 CB SER A 6 -5.541 19.224 -8.932 1.00 0.00 C ATOM 53 OG SER A 6 -6.734 19.438 -8.197 1.00 0.00 O ATOM 0 H SER A 6 -3.773 18.447 -10.495 1.00 0.00 H new ATOM 0 HA SER A 6 -5.176 17.133 -8.598 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.679 19.449 -8.305 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.505 19.908 -9.780 1.00 0.00 H new ATOM 0 HG SER A 6 -6.766 20.368 -7.889 1.00 0.00 H new ATOM 59 N GLY A 7 -7.080 17.662 -11.224 1.00 0.00 N ATOM 60 CA GLY A 7 -8.341 17.285 -11.835 1.00 0.00 C ATOM 61 C GLY A 7 -8.564 15.786 -11.827 1.00 0.00 C ATOM 62 O GLY A 7 -9.590 15.308 -11.343 1.00 0.00 O ATOM 0 H GLY A 7 -6.449 18.184 -11.832 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.158 17.774 -11.305 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.366 17.647 -12.863 1.00 0.00 H new ATOM 66 N GLU A 8 -7.603 15.043 -12.366 1.00 0.00 N ATOM 67 CA GLU A 8 -7.702 13.589 -12.421 1.00 0.00 C ATOM 68 C GLU A 8 -7.267 12.964 -11.098 1.00 0.00 C ATOM 69 O GLU A 8 -6.327 13.434 -10.458 1.00 0.00 O ATOM 70 CB GLU A 8 -6.845 13.040 -13.563 1.00 0.00 C ATOM 71 CG GLU A 8 -5.351 13.107 -13.290 1.00 0.00 C ATOM 72 CD GLU A 8 -4.559 12.135 -14.142 1.00 0.00 C ATOM 73 OE1 GLU A 8 -4.487 10.944 -13.771 1.00 0.00 O ATOM 74 OE2 GLU A 8 -4.010 12.564 -15.178 1.00 0.00 O ATOM 0 H GLU A 8 -6.747 15.423 -12.771 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.745 13.328 -12.601 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.125 12.003 -13.750 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.065 13.599 -14.472 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.996 14.121 -13.477 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.168 12.894 -12.237 1.00 0.00 H new ATOM 81 N GLN A 9 -7.959 11.903 -10.696 1.00 0.00 N ATOM 82 CA GLN A 9 -7.645 11.214 -9.450 1.00 0.00 C ATOM 83 C GLN A 9 -7.178 9.788 -9.719 1.00 0.00 C ATOM 84 O GLN A 9 -7.724 9.097 -10.579 1.00 0.00 O ATOM 85 CB GLN A 9 -8.867 11.199 -8.530 1.00 0.00 C ATOM 86 CG GLN A 9 -8.643 10.436 -7.234 1.00 0.00 C ATOM 87 CD GLN A 9 -7.331 10.794 -6.565 1.00 0.00 C ATOM 88 OE1 GLN A 9 -6.514 9.922 -6.268 1.00 0.00 O ATOM 89 NE2 GLN A 9 -7.122 12.083 -6.324 1.00 0.00 N ATOM 0 H GLN A 9 -8.740 11.502 -11.215 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.836 11.754 -8.959 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.146 12.226 -8.294 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -9.707 10.755 -9.063 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -9.464 10.643 -6.548 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -8.662 9.366 -7.439 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.827 12.772 -6.587 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.257 12.384 -5.876 1.00 0.00 H new ATOM 98 N ALA A 10 -6.165 9.352 -8.978 1.00 0.00 N ATOM 99 CA ALA A 10 -5.626 8.007 -9.135 1.00 0.00 C ATOM 100 C ALA A 10 -6.732 6.960 -9.062 1.00 0.00 C ATOM 101 O ALA A 10 -7.705 7.101 -8.322 1.00 0.00 O ATOM 102 CB ALA A 10 -4.568 7.735 -8.075 1.00 0.00 C ATOM 0 H ALA A 10 -5.701 9.911 -8.262 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.164 7.941 -10.120 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.174 6.727 -8.204 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.758 8.457 -8.176 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.014 7.826 -7.084 1.00 0.00 H new ATOM 108 N PRO A 11 -6.582 5.884 -9.849 1.00 0.00 N ATOM 109 CA PRO A 11 -7.560 4.793 -9.892 1.00 0.00 C ATOM 110 C PRO A 11 -7.570 3.973 -8.606 1.00 0.00 C ATOM 111 O PRO A 11 -6.741 3.082 -8.420 1.00 0.00 O ATOM 112 CB PRO A 11 -7.084 3.937 -11.068 1.00 0.00 C ATOM 113 CG PRO A 11 -5.625 4.217 -11.175 1.00 0.00 C ATOM 114 CD PRO A 11 -5.447 5.650 -10.757 1.00 0.00 C ATOM 0 HA PRO A 11 -8.579 5.163 -10.001 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.272 2.878 -10.888 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.606 4.202 -11.987 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.051 3.549 -10.533 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.271 4.061 -12.194 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.492 5.807 -10.255 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.472 6.324 -11.613 1.00 0.00 H new ATOM 122 N GLY A 12 -8.513 4.280 -7.721 1.00 0.00 N ATOM 123 CA GLY A 12 -8.613 3.561 -6.464 1.00 0.00 C ATOM 124 C GLY A 12 -9.893 2.756 -6.356 1.00 0.00 C ATOM 125 O GLY A 12 -10.788 3.099 -5.582 1.00 0.00 O ATOM 0 H GLY A 12 -9.210 5.014 -7.852 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.758 2.893 -6.362 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.563 4.271 -5.638 1.00 0.00 H new ATOM 129 N THR A 13 -9.983 1.683 -7.135 1.00 0.00 N ATOM 130 CA THR A 13 -11.163 0.828 -7.126 1.00 0.00 C ATOM 131 C THR A 13 -11.619 0.535 -5.701 1.00 0.00 C ATOM 132 O THR A 13 -12.810 0.582 -5.398 1.00 0.00 O ATOM 133 CB THR A 13 -10.899 -0.503 -7.853 1.00 0.00 C ATOM 134 OG1 THR A 13 -12.085 -1.306 -7.853 1.00 0.00 O ATOM 135 CG2 THR A 13 -9.764 -1.267 -7.187 1.00 0.00 C ATOM 0 H THR A 13 -9.252 1.385 -7.781 1.00 0.00 H new ATOM 0 HA THR A 13 -11.949 1.370 -7.652 1.00 0.00 H new ATOM 0 HB THR A 13 -10.613 -0.279 -8.881 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.909 -2.150 -8.319 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.595 -2.204 -7.718 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.855 -0.666 -7.215 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.027 -1.479 -6.151 1.00 0.00 H new ATOM 143 N ALA A 14 -10.662 0.232 -4.830 1.00 0.00 N ATOM 144 CA ALA A 14 -10.965 -0.067 -3.436 1.00 0.00 C ATOM 145 C ALA A 14 -9.874 0.462 -2.511 1.00 0.00 C ATOM 146 O ALA A 14 -8.721 0.636 -2.907 1.00 0.00 O ATOM 147 CB ALA A 14 -11.142 -1.566 -3.243 1.00 0.00 C ATOM 0 H ALA A 14 -9.671 0.187 -5.065 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.898 0.434 -3.178 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -11.368 -1.774 -2.197 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -11.962 -1.919 -3.868 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -10.223 -2.080 -3.525 1.00 0.00 H new ATOM 153 N PRO A 15 -10.243 0.726 -1.249 1.00 0.00 N ATOM 154 CA PRO A 15 -9.310 1.240 -0.242 1.00 0.00 C ATOM 155 C PRO A 15 -8.276 0.199 0.174 1.00 0.00 C ATOM 156 O PRO A 15 -8.294 -0.935 -0.306 1.00 0.00 O ATOM 157 CB PRO A 15 -10.219 1.591 0.938 1.00 0.00 C ATOM 158 CG PRO A 15 -11.410 0.711 0.775 1.00 0.00 C ATOM 159 CD PRO A 15 -11.600 0.543 -0.708 1.00 0.00 C ATOM 0 HA PRO A 15 -8.730 2.084 -0.617 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -9.720 1.409 1.890 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -10.500 2.644 0.922 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -11.253 -0.252 1.260 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -12.292 1.159 1.233 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.001 -0.441 -0.953 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -12.296 1.280 -1.110 1.00 0.00 H new ATOM 167 N CYS A 16 -7.377 0.591 1.070 1.00 0.00 N ATOM 168 CA CYS A 16 -6.334 -0.309 1.551 1.00 0.00 C ATOM 169 C CYS A 16 -6.910 -1.344 2.511 1.00 0.00 C ATOM 170 O CYS A 16 -6.687 -1.276 3.720 1.00 0.00 O ATOM 171 CB CYS A 16 -5.225 0.485 2.242 1.00 0.00 C ATOM 172 SG CYS A 16 -5.804 1.541 3.591 1.00 0.00 S ATOM 0 H CYS A 16 -7.349 1.525 1.478 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.914 -0.832 0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.483 -0.212 2.633 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.720 1.105 1.501 1.00 0.00 H new ATOM 0 HG CYS A 16 -6.553 0.846 4.395 1.00 0.00 H new ATOM 178 N SER A 17 -7.652 -2.302 1.965 1.00 0.00 N ATOM 179 CA SER A 17 -8.265 -3.349 2.774 1.00 0.00 C ATOM 180 C SER A 17 -7.768 -4.727 2.347 1.00 0.00 C ATOM 181 O SER A 17 -7.132 -5.438 3.125 1.00 0.00 O ATOM 182 CB SER A 17 -9.789 -3.286 2.659 1.00 0.00 C ATOM 183 OG SER A 17 -10.297 -2.101 3.248 1.00 0.00 O ATOM 0 H SER A 17 -7.843 -2.375 0.966 1.00 0.00 H new ATOM 0 HA SER A 17 -7.979 -3.185 3.813 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.080 -3.327 1.609 1.00 0.00 H new ATOM 0 HB3 SER A 17 -10.230 -4.156 3.146 1.00 0.00 H new ATOM 0 HG SER A 17 -11.273 -2.084 3.160 1.00 0.00 H new ATOM 189 N ARG A 18 -8.063 -5.096 1.105 1.00 0.00 N ATOM 190 CA ARG A 18 -7.648 -6.389 0.574 1.00 0.00 C ATOM 191 C ARG A 18 -6.749 -6.212 -0.647 1.00 0.00 C ATOM 192 O ARG A 18 -7.201 -5.776 -1.705 1.00 0.00 O ATOM 193 CB ARG A 18 -8.871 -7.228 0.202 1.00 0.00 C ATOM 194 CG ARG A 18 -9.385 -8.093 1.342 1.00 0.00 C ATOM 195 CD ARG A 18 -8.723 -9.462 1.345 1.00 0.00 C ATOM 196 NE ARG A 18 -7.311 -9.385 1.709 1.00 0.00 N ATOM 197 CZ ARG A 18 -6.874 -9.374 2.964 1.00 0.00 C ATOM 198 NH1 ARG A 18 -7.736 -9.435 3.969 1.00 0.00 N ATOM 199 NH2 ARG A 18 -5.573 -9.302 3.214 1.00 0.00 N ATOM 0 H ARG A 18 -8.587 -4.518 0.448 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.083 -6.907 1.349 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.670 -6.564 -0.128 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.619 -7.868 -0.643 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.196 -7.594 2.292 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -10.465 -8.210 1.253 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.243 -10.115 2.046 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.819 -9.913 0.358 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.622 -9.337 0.958 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.737 -9.491 3.780 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.399 -9.426 4.932 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.907 -9.255 2.443 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.239 -9.294 4.178 1.00 0.00 H new ATOM 213 N GLY A 19 -5.474 -6.553 -0.492 1.00 0.00 N ATOM 214 CA GLY A 19 -4.532 -6.423 -1.588 1.00 0.00 C ATOM 215 C GLY A 19 -3.425 -5.432 -1.288 1.00 0.00 C ATOM 216 O GLY A 19 -2.288 -5.611 -1.724 1.00 0.00 O ATOM 0 H GLY A 19 -5.076 -6.917 0.374 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.094 -7.398 -1.804 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.065 -6.107 -2.485 1.00 0.00 H new ATOM 220 N SER A 20 -3.758 -4.383 -0.544 1.00 0.00 N ATOM 221 CA SER A 20 -2.785 -3.356 -0.191 1.00 0.00 C ATOM 222 C SER A 20 -2.870 -3.014 1.293 1.00 0.00 C ATOM 223 O SER A 20 -3.867 -3.306 1.953 1.00 0.00 O ATOM 224 CB SER A 20 -3.013 -2.097 -1.030 1.00 0.00 C ATOM 225 OG SER A 20 -2.981 -2.394 -2.415 1.00 0.00 O ATOM 0 H SER A 20 -4.695 -4.222 -0.174 1.00 0.00 H new ATOM 0 HA SER A 20 -1.789 -3.747 -0.399 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.975 -1.654 -0.772 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.248 -1.357 -0.796 1.00 0.00 H new ATOM 0 HG SER A 20 -2.970 -1.559 -2.928 1.00 0.00 H new ATOM 231 N SER A 21 -1.815 -2.394 1.813 1.00 0.00 N ATOM 232 CA SER A 21 -1.767 -2.015 3.220 1.00 0.00 C ATOM 233 C SER A 21 -1.448 -0.531 3.373 1.00 0.00 C ATOM 234 O SER A 21 -0.786 0.063 2.522 1.00 0.00 O ATOM 235 CB SER A 21 -0.722 -2.852 3.960 1.00 0.00 C ATOM 236 OG SER A 21 -1.084 -3.036 5.318 1.00 0.00 O ATOM 0 H SER A 21 -0.982 -2.144 1.280 1.00 0.00 H new ATOM 0 HA SER A 21 -2.748 -2.204 3.655 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.618 -3.822 3.474 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.249 -2.360 3.903 1.00 0.00 H new ATOM 0 HG SER A 21 -0.492 -3.701 5.727 1.00 0.00 H new ATOM 242 N TRP A 22 -1.922 0.060 4.463 1.00 0.00 N ATOM 243 CA TRP A 22 -1.688 1.475 4.728 1.00 0.00 C ATOM 244 C TRP A 22 -0.298 1.696 5.314 1.00 0.00 C ATOM 245 O TRP A 22 0.215 0.856 6.054 1.00 0.00 O ATOM 246 CB TRP A 22 -2.751 2.018 5.685 1.00 0.00 C ATOM 247 CG TRP A 22 -2.588 3.477 5.987 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.344 4.040 7.207 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.659 4.559 5.051 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.260 5.406 7.087 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.449 5.750 5.774 1.00 0.00 C ATOM 252 CE3 TRP A 22 -2.878 4.637 3.673 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.453 7.001 5.164 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -2.882 5.880 3.069 1.00 0.00 C ATOM 255 CH2 TRP A 22 -2.670 7.048 3.814 1.00 0.00 C ATOM 0 H TRP A 22 -2.471 -0.418 5.178 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.753 2.012 3.782 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.738 1.852 5.253 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.712 1.455 6.617 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.233 3.492 8.131 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.085 6.058 7.851 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.041 3.742 3.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.291 7.903 5.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.051 5.953 2.005 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.678 8.004 3.312 1.00 0.00 H new ATOM 266 N SER A 23 0.307 2.831 4.980 1.00 0.00 N ATOM 267 CA SER A 23 1.640 3.160 5.470 1.00 0.00 C ATOM 268 C SER A 23 1.648 4.527 6.147 1.00 0.00 C ATOM 269 O SER A 23 1.504 5.558 5.491 1.00 0.00 O ATOM 270 CB SER A 23 2.649 3.143 4.320 1.00 0.00 C ATOM 271 OG SER A 23 3.978 3.093 4.808 1.00 0.00 O ATOM 0 H SER A 23 -0.105 3.539 4.372 1.00 0.00 H new ATOM 0 HA SER A 23 1.925 2.407 6.205 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.461 2.281 3.680 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.518 4.033 3.704 1.00 0.00 H new ATOM 0 HG SER A 23 4.549 3.675 4.264 1.00 0.00 H new ATOM 277 N ALA A 24 1.817 4.527 7.466 1.00 0.00 N ATOM 278 CA ALA A 24 1.845 5.766 8.233 1.00 0.00 C ATOM 279 C ALA A 24 3.037 6.630 7.836 1.00 0.00 C ATOM 280 O ALA A 24 2.904 7.840 7.649 1.00 0.00 O ATOM 281 CB ALA A 24 1.883 5.463 9.723 1.00 0.00 C ATOM 0 H ALA A 24 1.937 3.682 8.025 1.00 0.00 H new ATOM 0 HA ALA A 24 0.935 6.324 8.010 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.904 6.397 10.284 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.997 4.892 10.001 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.776 4.882 9.953 1.00 0.00 H new ATOM 287 N ASP A 25 4.201 6.002 7.710 1.00 0.00 N ATOM 288 CA ASP A 25 5.417 6.714 7.335 1.00 0.00 C ATOM 289 C ASP A 25 5.250 7.401 5.983 1.00 0.00 C ATOM 290 O ASP A 25 5.333 8.626 5.883 1.00 0.00 O ATOM 291 CB ASP A 25 6.604 5.750 7.287 1.00 0.00 C ATOM 292 CG ASP A 25 7.090 5.362 8.669 1.00 0.00 C ATOM 293 OD1 ASP A 25 7.891 6.122 9.251 1.00 0.00 O ATOM 294 OD2 ASP A 25 6.670 4.297 9.169 1.00 0.00 O ATOM 0 H ASP A 25 4.328 5.001 7.862 1.00 0.00 H new ATOM 0 HA ASP A 25 5.608 7.477 8.089 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.317 4.852 6.740 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.422 6.212 6.734 1.00 0.00 H new ATOM 299 N LEU A 26 5.015 6.605 4.946 1.00 0.00 N ATOM 300 CA LEU A 26 4.836 7.137 3.599 1.00 0.00 C ATOM 301 C LEU A 26 3.513 7.886 3.480 1.00 0.00 C ATOM 302 O LEU A 26 3.342 8.728 2.598 1.00 0.00 O ATOM 303 CB LEU A 26 4.889 6.004 2.572 1.00 0.00 C ATOM 304 CG LEU A 26 6.183 5.191 2.534 1.00 0.00 C ATOM 305 CD1 LEU A 26 5.993 3.921 1.719 1.00 0.00 C ATOM 306 CD2 LEU A 26 7.321 6.026 1.966 1.00 0.00 C ATOM 0 H LEU A 26 4.944 5.590 5.011 1.00 0.00 H new ATOM 0 HA LEU A 26 5.647 7.838 3.401 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.061 5.323 2.770 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.722 6.430 1.583 1.00 0.00 H new ATOM 0 HG LEU A 26 6.441 4.908 3.554 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.925 3.356 1.704 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.208 3.314 2.169 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.710 4.182 0.699 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.234 5.431 1.946 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.071 6.340 0.953 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.474 6.906 2.591 1.00 0.00 H new ATOM 318 N ASP A 27 2.580 7.574 4.373 1.00 0.00 N ATOM 319 CA ASP A 27 1.273 8.220 4.370 1.00 0.00 C ATOM 320 C ASP A 27 0.496 7.869 3.106 1.00 0.00 C ATOM 321 O ASP A 27 -0.184 8.716 2.526 1.00 0.00 O ATOM 322 CB ASP A 27 1.430 9.737 4.482 1.00 0.00 C ATOM 323 CG ASP A 27 0.097 10.450 4.602 1.00 0.00 C ATOM 324 OD1 ASP A 27 -0.605 10.228 5.611 1.00 0.00 O ATOM 325 OD2 ASP A 27 -0.244 11.229 3.688 1.00 0.00 O ATOM 0 H ASP A 27 2.705 6.878 5.108 1.00 0.00 H new ATOM 0 HA ASP A 27 0.713 7.856 5.232 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.044 9.973 5.351 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.961 10.110 3.606 1.00 0.00 H new ATOM 330 N LYS A 28 0.601 6.614 2.682 1.00 0.00 N ATOM 331 CA LYS A 28 -0.091 6.149 1.486 1.00 0.00 C ATOM 332 C LYS A 28 -0.328 4.643 1.546 1.00 0.00 C ATOM 333 O LYS A 28 0.105 3.974 2.484 1.00 0.00 O ATOM 334 CB LYS A 28 0.717 6.499 0.235 1.00 0.00 C ATOM 335 CG LYS A 28 2.072 5.814 0.174 1.00 0.00 C ATOM 336 CD LYS A 28 2.678 5.901 -1.216 1.00 0.00 C ATOM 337 CE LYS A 28 2.025 4.914 -2.172 1.00 0.00 C ATOM 338 NZ LYS A 28 2.206 5.317 -3.594 1.00 0.00 N ATOM 0 H LYS A 28 1.159 5.900 3.150 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.058 6.650 1.438 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.140 6.224 -0.648 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.863 7.579 0.197 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.747 6.275 0.896 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.965 4.768 0.461 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.562 6.914 -1.602 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.748 5.702 -1.161 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.452 3.923 -2.018 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.961 4.841 -1.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.747 4.619 -4.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.777 6.252 -3.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.221 5.362 -3.816 1.00 0.00 H new ATOM 352 N CYS A 29 -1.017 4.117 0.539 1.00 0.00 N ATOM 353 CA CYS A 29 -1.311 2.690 0.477 1.00 0.00 C ATOM 354 C CYS A 29 -0.364 1.981 -0.485 1.00 0.00 C ATOM 355 O CYS A 29 -0.213 2.389 -1.637 1.00 0.00 O ATOM 356 CB CYS A 29 -2.760 2.465 0.043 1.00 0.00 C ATOM 357 SG CYS A 29 -3.178 3.208 -1.551 1.00 0.00 S ATOM 0 H CYS A 29 -1.382 4.657 -0.245 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.168 2.271 1.473 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.951 1.393 -0.007 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.424 2.871 0.806 1.00 0.00 H new ATOM 0 HG CYS A 29 -2.123 3.228 -2.311 1.00 0.00 H new ATOM 363 N MET A 30 0.274 0.918 -0.005 1.00 0.00 N ATOM 364 CA MET A 30 1.208 0.153 -0.823 1.00 0.00 C ATOM 365 C MET A 30 0.591 -1.174 -1.253 1.00 0.00 C ATOM 366 O MET A 30 -0.093 -1.834 -0.471 1.00 0.00 O ATOM 367 CB MET A 30 2.505 -0.099 -0.052 1.00 0.00 C ATOM 368 CG MET A 30 3.160 1.170 0.468 1.00 0.00 C ATOM 369 SD MET A 30 4.024 2.085 -0.824 1.00 0.00 S ATOM 370 CE MET A 30 5.574 1.191 -0.893 1.00 0.00 C ATOM 0 H MET A 30 0.161 0.567 0.946 1.00 0.00 H new ATOM 0 HA MET A 30 1.433 0.735 -1.717 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.295 -0.760 0.789 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.208 -0.621 -0.701 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.399 1.810 0.915 1.00 0.00 H new ATOM 0 HG3 MET A 30 3.865 0.913 1.259 1.00 0.00 H new ATOM 0 HE1 MET A 30 6.396 1.869 -0.663 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.559 0.380 -0.165 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.712 0.779 -1.893 1.00 0.00 H new ATOM 380 N ASP A 31 0.839 -1.559 -2.500 1.00 0.00 N ATOM 381 CA ASP A 31 0.309 -2.809 -3.034 1.00 0.00 C ATOM 382 C ASP A 31 1.097 -4.003 -2.505 1.00 0.00 C ATOM 383 O ASP A 31 2.288 -3.892 -2.211 1.00 0.00 O ATOM 384 CB ASP A 31 0.348 -2.792 -4.563 1.00 0.00 C ATOM 385 CG ASP A 31 -0.622 -1.789 -5.156 1.00 0.00 C ATOM 386 OD1 ASP A 31 -1.841 -1.933 -4.923 1.00 0.00 O ATOM 387 OD2 ASP A 31 -0.163 -0.861 -5.852 1.00 0.00 O ATOM 0 H ASP A 31 1.403 -1.024 -3.160 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.726 -2.906 -2.706 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.359 -2.555 -4.895 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.113 -3.787 -4.941 1.00 0.00 H new ATOM 392 N CYS A 32 0.425 -5.143 -2.387 1.00 0.00 N ATOM 393 CA CYS A 32 1.062 -6.358 -1.892 1.00 0.00 C ATOM 394 C CYS A 32 2.437 -6.548 -2.526 1.00 0.00 C ATOM 395 O CYS A 32 3.409 -6.863 -1.840 1.00 0.00 O ATOM 396 CB CYS A 32 0.182 -7.575 -2.181 1.00 0.00 C ATOM 397 SG CYS A 32 -1.007 -7.953 -0.872 1.00 0.00 S ATOM 0 H CYS A 32 -0.560 -5.251 -2.627 1.00 0.00 H new ATOM 0 HA CYS A 32 1.189 -6.258 -0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.360 -7.406 -3.112 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.822 -8.444 -2.338 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.663 -6.876 -0.558 1.00 0.00 H new ATOM 403 N ALA A 33 2.509 -6.357 -3.839 1.00 0.00 N ATOM 404 CA ALA A 33 3.764 -6.507 -4.565 1.00 0.00 C ATOM 405 C ALA A 33 4.916 -5.849 -3.812 1.00 0.00 C ATOM 406 O ALA A 33 6.039 -6.353 -3.814 1.00 0.00 O ATOM 407 CB ALA A 33 3.639 -5.917 -5.962 1.00 0.00 C ATOM 0 H ALA A 33 1.713 -6.098 -4.422 1.00 0.00 H new ATOM 0 HA ALA A 33 3.981 -7.572 -4.650 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.583 -6.036 -6.493 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.849 -6.435 -6.506 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.395 -4.857 -5.889 1.00 0.00 H new ATOM 413 N SER A 34 4.629 -4.720 -3.171 1.00 0.00 N ATOM 414 CA SER A 34 5.643 -3.991 -2.418 1.00 0.00 C ATOM 415 C SER A 34 6.207 -4.852 -1.291 1.00 0.00 C ATOM 416 O SER A 34 7.403 -4.807 -1.001 1.00 0.00 O ATOM 417 CB SER A 34 5.052 -2.702 -1.843 1.00 0.00 C ATOM 418 OG SER A 34 4.299 -2.964 -0.671 1.00 0.00 O ATOM 0 H SER A 34 3.704 -4.291 -3.158 1.00 0.00 H new ATOM 0 HA SER A 34 6.455 -3.738 -3.100 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.855 -2.001 -1.614 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.416 -2.226 -2.589 1.00 0.00 H new ATOM 0 HG SER A 34 3.430 -3.343 -0.919 1.00 0.00 H new ATOM 424 N CYS A 35 5.338 -5.635 -0.662 1.00 0.00 N ATOM 425 CA CYS A 35 5.748 -6.506 0.434 1.00 0.00 C ATOM 426 C CYS A 35 6.260 -7.841 -0.096 1.00 0.00 C ATOM 427 O CYS A 35 7.129 -8.469 0.509 1.00 0.00 O ATOM 428 CB CYS A 35 4.580 -6.739 1.393 1.00 0.00 C ATOM 429 SG CYS A 35 3.332 -7.890 0.771 1.00 0.00 S ATOM 0 H CYS A 35 4.345 -5.685 -0.892 1.00 0.00 H new ATOM 0 HA CYS A 35 6.558 -6.014 0.973 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.970 -7.118 2.338 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.103 -5.783 1.606 1.00 0.00 H new ATOM 0 HG CYS A 35 3.245 -7.779 -0.521 1.00 0.00 H new ATOM 435 N ARG A 36 5.714 -8.271 -1.230 1.00 0.00 N ATOM 436 CA ARG A 36 6.114 -9.533 -1.840 1.00 0.00 C ATOM 437 C ARG A 36 7.633 -9.632 -1.941 1.00 0.00 C ATOM 438 O ARG A 36 8.230 -10.623 -1.522 1.00 0.00 O ATOM 439 CB ARG A 36 5.490 -9.673 -3.229 1.00 0.00 C ATOM 440 CG ARG A 36 5.220 -11.113 -3.634 1.00 0.00 C ATOM 441 CD ARG A 36 4.595 -11.195 -5.018 1.00 0.00 C ATOM 442 NE ARG A 36 3.225 -10.689 -5.031 1.00 0.00 N ATOM 443 CZ ARG A 36 2.194 -11.345 -4.510 1.00 0.00 C ATOM 444 NH1 ARG A 36 2.378 -12.527 -3.937 1.00 0.00 N ATOM 445 NH2 ARG A 36 0.977 -10.820 -4.560 1.00 0.00 N ATOM 0 H ARG A 36 4.994 -7.764 -1.744 1.00 0.00 H new ATOM 0 HA ARG A 36 5.756 -10.343 -1.205 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.554 -9.116 -3.255 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.153 -9.216 -3.964 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.153 -11.677 -3.621 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.556 -11.579 -2.906 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.199 -10.624 -5.723 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.602 -12.231 -5.358 1.00 0.00 H new ATOM 0 HE ARG A 36 3.050 -9.782 -5.464 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.312 -12.934 -3.896 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.585 -13.029 -3.538 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.831 -9.911 -4.999 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.187 -11.325 -4.159 1.00 0.00 H new ATOM 459 N ALA A 37 8.252 -8.597 -2.499 1.00 0.00 N ATOM 460 CA ALA A 37 9.701 -8.566 -2.654 1.00 0.00 C ATOM 461 C ALA A 37 10.373 -7.989 -1.412 1.00 0.00 C ATOM 462 O ALA A 37 11.427 -8.465 -0.988 1.00 0.00 O ATOM 463 CB ALA A 37 10.083 -7.759 -3.886 1.00 0.00 C ATOM 0 H ALA A 37 7.772 -7.769 -2.851 1.00 0.00 H new ATOM 0 HA ALA A 37 10.050 -9.591 -2.782 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.168 -7.744 -3.989 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.640 -8.215 -4.771 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.715 -6.738 -3.781 1.00 0.00 H new ATOM 469 N ARG A 38 9.758 -6.962 -0.835 1.00 0.00 N ATOM 470 CA ARG A 38 10.299 -6.319 0.357 1.00 0.00 C ATOM 471 C ARG A 38 9.429 -6.614 1.575 1.00 0.00 C ATOM 472 O ARG A 38 8.562 -5.827 1.954 1.00 0.00 O ATOM 473 CB ARG A 38 10.403 -4.808 0.144 1.00 0.00 C ATOM 474 CG ARG A 38 10.640 -4.411 -1.304 1.00 0.00 C ATOM 475 CD ARG A 38 11.349 -3.069 -1.405 1.00 0.00 C ATOM 476 NE ARG A 38 10.427 -1.950 -1.236 1.00 0.00 N ATOM 477 CZ ARG A 38 9.654 -1.481 -2.209 1.00 0.00 C ATOM 478 NH1 ARG A 38 9.692 -2.032 -3.414 1.00 0.00 N ATOM 479 NH2 ARG A 38 8.841 -0.458 -1.978 1.00 0.00 N ATOM 0 H ARG A 38 8.885 -6.557 -1.173 1.00 0.00 H new ATOM 0 HA ARG A 38 11.295 -6.723 0.538 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.485 -4.336 0.496 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.216 -4.419 0.756 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.236 -5.177 -1.799 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.686 -4.360 -1.829 1.00 0.00 H new ATOM 0 HD2 ARG A 38 12.130 -3.013 -0.646 1.00 0.00 H new ATOM 0 HD3 ARG A 38 11.841 -2.991 -2.375 1.00 0.00 H new ATOM 0 HE ARG A 38 10.373 -1.504 -0.320 1.00 0.00 H new ATOM 0 HH11 ARG A 38 10.316 -2.818 -3.596 1.00 0.00 H new ATOM 0 HH12 ARG A 38 9.097 -1.670 -4.159 1.00 0.00 H new ATOM 0 HH21 ARG A 38 8.809 -0.031 -1.052 1.00 0.00 H new ATOM 0 HH22 ARG A 38 8.248 -0.099 -2.726 1.00 0.00 H new ATOM 493 N PRO A 39 9.664 -7.775 2.203 1.00 0.00 N ATOM 494 CA PRO A 39 8.913 -8.201 3.388 1.00 0.00 C ATOM 495 C PRO A 39 9.240 -7.358 4.616 1.00 0.00 C ATOM 496 O PRO A 39 8.571 -7.456 5.645 1.00 0.00 O ATOM 497 CB PRO A 39 9.368 -9.647 3.596 1.00 0.00 C ATOM 498 CG PRO A 39 10.719 -9.713 2.971 1.00 0.00 C ATOM 499 CD PRO A 39 10.683 -8.762 1.806 1.00 0.00 C ATOM 0 HA PRO A 39 7.837 -8.094 3.248 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.409 -9.901 4.655 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.680 -10.350 3.126 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.493 -9.428 3.684 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.947 -10.726 2.641 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.653 -8.293 1.640 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.411 -9.270 0.881 1.00 0.00 H new ATOM 507 N HIS A 40 10.272 -6.528 4.501 1.00 0.00 N ATOM 508 CA HIS A 40 10.687 -5.667 5.602 1.00 0.00 C ATOM 509 C HIS A 40 9.948 -4.333 5.556 1.00 0.00 C ATOM 510 O HIS A 40 10.522 -3.283 5.844 1.00 0.00 O ATOM 511 CB HIS A 40 12.197 -5.428 5.550 1.00 0.00 C ATOM 512 CG HIS A 40 13.005 -6.687 5.612 1.00 0.00 C ATOM 513 ND1 HIS A 40 12.688 -7.744 6.439 1.00 0.00 N ATOM 514 CD2 HIS A 40 14.122 -7.056 4.944 1.00 0.00 C ATOM 515 CE1 HIS A 40 13.576 -8.709 6.277 1.00 0.00 C ATOM 516 NE2 HIS A 40 14.457 -8.316 5.375 1.00 0.00 N ATOM 0 H HIS A 40 10.836 -6.434 3.656 1.00 0.00 H new ATOM 0 HA HIS A 40 10.438 -6.169 6.537 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.441 -4.895 4.631 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.483 -4.781 6.379 1.00 0.00 H new ATOM 0 HD2 HIS A 40 14.652 -6.469 4.209 1.00 0.00 H new ATOM 0 HE1 HIS A 40 13.581 -9.657 6.794 1.00 0.00 H new ATOM 0 HE2 HIS A 40 15.257 -8.860 5.051 1.00 0.00 H new ATOM 524 N SER A 41 8.670 -4.382 5.192 1.00 0.00 N ATOM 525 CA SER A 41 7.853 -3.178 5.105 1.00 0.00 C ATOM 526 C SER A 41 7.173 -2.885 6.438 1.00 0.00 C ATOM 527 O SER A 41 6.720 -3.797 7.130 1.00 0.00 O ATOM 528 CB SER A 41 6.801 -3.329 4.005 1.00 0.00 C ATOM 529 OG SER A 41 7.410 -3.511 2.738 1.00 0.00 O ATOM 0 H SER A 41 8.179 -5.243 4.953 1.00 0.00 H new ATOM 0 HA SER A 41 8.508 -2.342 4.860 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.157 -4.180 4.228 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.164 -2.444 3.982 1.00 0.00 H new ATOM 0 HG SER A 41 7.747 -4.429 2.666 1.00 0.00 H new ATOM 535 N ASP A 42 7.105 -1.606 6.792 1.00 0.00 N ATOM 536 CA ASP A 42 6.479 -1.191 8.042 1.00 0.00 C ATOM 537 C ASP A 42 4.959 -1.291 7.949 1.00 0.00 C ATOM 538 O ASP A 42 4.292 -1.683 8.906 1.00 0.00 O ATOM 539 CB ASP A 42 6.887 0.241 8.391 1.00 0.00 C ATOM 540 CG ASP A 42 6.281 1.262 7.449 1.00 0.00 C ATOM 541 OD1 ASP A 42 6.223 0.986 6.232 1.00 0.00 O ATOM 542 OD2 ASP A 42 5.864 2.337 7.928 1.00 0.00 O ATOM 0 H ASP A 42 7.476 -0.839 6.231 1.00 0.00 H new ATOM 0 HA ASP A 42 6.822 -1.861 8.830 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.578 0.465 9.412 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.973 0.324 8.361 1.00 0.00 H new ATOM 547 N PHE A 43 4.418 -0.932 6.789 1.00 0.00 N ATOM 548 CA PHE A 43 2.977 -0.980 6.571 1.00 0.00 C ATOM 549 C PHE A 43 2.464 -2.416 6.633 1.00 0.00 C ATOM 550 O PHE A 43 1.263 -2.652 6.761 1.00 0.00 O ATOM 551 CB PHE A 43 2.624 -0.358 5.218 1.00 0.00 C ATOM 552 CG PHE A 43 3.496 -0.837 4.093 1.00 0.00 C ATOM 553 CD1 PHE A 43 3.204 -2.016 3.426 1.00 0.00 C ATOM 554 CD2 PHE A 43 4.608 -0.108 3.702 1.00 0.00 C ATOM 555 CE1 PHE A 43 4.005 -2.459 2.389 1.00 0.00 C ATOM 556 CE2 PHE A 43 5.411 -0.546 2.666 1.00 0.00 C ATOM 557 CZ PHE A 43 5.110 -1.723 2.010 1.00 0.00 C ATOM 0 H PHE A 43 4.956 -0.605 5.986 1.00 0.00 H new ATOM 0 HA PHE A 43 2.496 -0.407 7.364 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.584 -0.585 4.983 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.705 0.726 5.293 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.341 -2.596 3.719 1.00 0.00 H new ATOM 0 HD2 PHE A 43 4.850 0.813 4.213 1.00 0.00 H new ATOM 0 HE1 PHE A 43 3.766 -3.379 1.877 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.274 0.032 2.370 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.738 -2.067 1.202 1.00 0.00 H new ATOM 567 N CYS A 44 3.384 -3.370 6.541 1.00 0.00 N ATOM 568 CA CYS A 44 3.026 -4.783 6.585 1.00 0.00 C ATOM 569 C CYS A 44 3.309 -5.373 7.962 1.00 0.00 C ATOM 570 O CYS A 44 2.681 -6.350 8.372 1.00 0.00 O ATOM 571 CB CYS A 44 3.797 -5.559 5.516 1.00 0.00 C ATOM 572 SG CYS A 44 2.951 -5.658 3.921 1.00 0.00 S ATOM 0 H CYS A 44 4.383 -3.191 6.436 1.00 0.00 H new ATOM 0 HA CYS A 44 1.958 -4.868 6.386 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.769 -5.088 5.371 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.983 -6.570 5.880 1.00 0.00 H new ATOM 0 HG CYS A 44 3.050 -4.517 3.306 1.00 0.00 H new ATOM 578 N LEU A 45 4.258 -4.775 8.672 1.00 0.00 N ATOM 579 CA LEU A 45 4.627 -5.241 10.005 1.00 0.00 C ATOM 580 C LEU A 45 3.631 -4.748 11.049 1.00 0.00 C ATOM 581 O LEU A 45 3.070 -5.537 11.809 1.00 0.00 O ATOM 582 CB LEU A 45 6.036 -4.765 10.362 1.00 0.00 C ATOM 583 CG LEU A 45 6.832 -5.671 11.301 1.00 0.00 C ATOM 584 CD1 LEU A 45 6.079 -5.882 12.606 1.00 0.00 C ATOM 585 CD2 LEU A 45 7.127 -7.006 10.632 1.00 0.00 C ATOM 0 H LEU A 45 4.787 -3.966 8.347 1.00 0.00 H new ATOM 0 HA LEU A 45 4.610 -6.331 10.000 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.602 -4.645 9.438 1.00 0.00 H new ATOM 0 HB3 LEU A 45 5.960 -3.779 10.819 1.00 0.00 H new ATOM 0 HG LEU A 45 7.780 -5.183 11.527 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.661 -6.530 13.261 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.920 -4.920 13.094 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.115 -6.348 12.399 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.694 -7.638 11.315 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.190 -7.499 10.375 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.709 -6.838 9.726 1.00 0.00 H new ATOM 597 N GLY A 46 3.414 -3.436 11.079 1.00 0.00 N ATOM 598 CA GLY A 46 2.483 -2.860 12.033 1.00 0.00 C ATOM 599 C GLY A 46 1.059 -3.328 11.808 1.00 0.00 C ATOM 600 O GLY A 46 0.240 -3.309 12.728 1.00 0.00 O ATOM 0 H GLY A 46 3.866 -2.762 10.460 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.794 -3.124 13.044 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.521 -1.773 11.962 1.00 0.00 H new ATOM 604 N CYS A 47 0.762 -3.747 10.583 1.00 0.00 N ATOM 605 CA CYS A 47 -0.575 -4.219 10.239 1.00 0.00 C ATOM 606 C CYS A 47 -0.800 -5.637 10.754 1.00 0.00 C ATOM 607 O CYS A 47 -1.727 -5.889 11.523 1.00 0.00 O ATOM 608 CB CYS A 47 -0.780 -4.174 8.725 1.00 0.00 C ATOM 609 SG CYS A 47 -1.428 -2.600 8.113 1.00 0.00 S ATOM 0 H CYS A 47 1.429 -3.770 9.811 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.300 -3.560 10.716 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.172 -4.378 8.234 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.464 -4.972 8.438 1.00 0.00 H new ATOM 0 HG CYS A 47 -1.362 -2.579 6.815 1.00 0.00 H new ATOM 615 N ALA A 48 0.055 -6.559 10.323 1.00 0.00 N ATOM 616 CA ALA A 48 -0.051 -7.952 10.740 1.00 0.00 C ATOM 617 C ALA A 48 0.623 -8.173 12.091 1.00 0.00 C ATOM 618 O ALA A 48 1.593 -7.496 12.429 1.00 0.00 O ATOM 619 CB ALA A 48 0.560 -8.866 9.688 1.00 0.00 C ATOM 0 H ALA A 48 0.828 -6.367 9.686 1.00 0.00 H new ATOM 0 HA ALA A 48 -1.108 -8.194 10.846 1.00 0.00 H new ATOM 0 HB1 ALA A 48 0.474 -9.903 10.013 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.033 -8.737 8.743 1.00 0.00 H new ATOM 0 HB3 ALA A 48 1.612 -8.614 9.554 1.00 0.00 H new ATOM 625 N ALA A 49 0.101 -9.123 12.858 1.00 0.00 N ATOM 626 CA ALA A 49 0.652 -9.434 14.171 1.00 0.00 C ATOM 627 C ALA A 49 1.764 -10.472 14.068 1.00 0.00 C ATOM 628 O ALA A 49 1.576 -11.541 13.486 1.00 0.00 O ATOM 629 CB ALA A 49 -0.446 -9.924 15.103 1.00 0.00 C ATOM 0 H ALA A 49 -0.703 -9.691 12.593 1.00 0.00 H new ATOM 0 HA ALA A 49 1.081 -8.520 14.583 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.019 -10.152 16.080 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.205 -9.149 15.211 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.902 -10.823 14.687 1.00 0.00 H new ATOM 635 N ALA A 50 2.922 -10.151 14.635 1.00 0.00 N ATOM 636 CA ALA A 50 4.064 -11.057 14.608 1.00 0.00 C ATOM 637 C ALA A 50 4.082 -11.955 15.840 1.00 0.00 C ATOM 638 O ALA A 50 3.194 -11.877 16.690 1.00 0.00 O ATOM 639 CB ALA A 50 5.361 -10.269 14.508 1.00 0.00 C ATOM 0 H ALA A 50 3.094 -9.270 15.119 1.00 0.00 H new ATOM 0 HA ALA A 50 3.970 -11.694 13.728 1.00 0.00 H new ATOM 0 HB1 ALA A 50 6.205 -10.958 14.489 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.357 -9.675 13.594 1.00 0.00 H new ATOM 0 HB3 ALA A 50 5.452 -9.608 15.370 1.00 0.00 H new TER 645 ALA A 50