USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 397 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 CYS SG : rot 38:sc= -0.0321 USER MOD Set 1.2: A 34 CYS SG : rot -154:sc= 2.02 USER MOD Set 1.3: A 38 TYR OH : rot 180:sc= 0 USER MOD Set 1.4: A 43 CYS SG : rot -149:sc= 0.0962 USER MOD Set 2.1: A 8 CYS SG : rot 130:sc= 0.0825 USER MOD Set 2.2: A 15 TYR OH : rot -170:sc= -1.91! USER MOD Set 2.3: A 21 CYS SG : rot 12:sc= 1.16 USER MOD Single : A 1 ARG N :NH3+ -127:sc= -2.37! (180deg=-5.15!) USER MOD Single : A 2 LYS NZ :NH3+ 143:sc= -0.062 (180deg=-0.943) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot -160:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.586 X(o=-0.59,f=-0.42) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-0.53) USER MOD Single : A 18 LYS NZ :NH3+ -153:sc= -1.26 (180deg=-1.65) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 86:sc= 0.0697 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 15:sc= 1.06 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.528 15.060 -14.217 1.00 0.00 N ATOM 2 CA ARG A 1 2.811 14.337 -13.965 1.00 0.00 C ATOM 3 C ARG A 1 2.591 13.215 -12.947 1.00 0.00 C ATOM 4 O ARG A 1 2.584 13.438 -11.753 1.00 0.00 O ATOM 5 CB ARG A 1 3.766 15.390 -13.400 1.00 0.00 C ATOM 6 CG ARG A 1 4.472 16.110 -14.551 1.00 0.00 C ATOM 7 CD ARG A 1 3.439 16.863 -15.393 1.00 0.00 C ATOM 8 NE ARG A 1 4.228 17.528 -16.468 1.00 0.00 N ATOM 9 CZ ARG A 1 3.853 18.690 -16.930 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.970 19.756 -16.186 1.00 0.00 N ATOM 11 NH2 ARG A 1 3.360 18.785 -18.135 1.00 0.00 N ATOM 0 H1 ARG A 1 1.340 15.088 -15.240 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.750 14.565 -13.735 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.599 16.031 -13.852 1.00 0.00 H new ATOM 0 HA ARG A 1 3.207 13.877 -14.871 1.00 0.00 H new ATOM 0 HB2 ARG A 1 3.215 16.107 -12.792 1.00 0.00 H new ATOM 0 HB3 ARG A 1 4.500 14.917 -12.748 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.214 16.806 -14.158 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.007 15.390 -15.171 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.698 16.181 -15.811 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.897 17.593 -14.792 1.00 0.00 H new ATOM 0 HE ARG A 1 5.061 17.075 -16.843 1.00 0.00 H new ATOM 0 HH11 ARG A 1 4.354 19.681 -15.244 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.677 20.664 -16.546 1.00 0.00 H new ATOM 0 HH21 ARG A 1 3.268 17.951 -18.715 1.00 0.00 H new ATOM 0 HH22 ARG A 1 3.067 19.693 -18.496 1.00 0.00 H new ATOM 27 N LYS A 2 2.411 12.009 -13.411 1.00 0.00 N ATOM 28 CA LYS A 2 2.191 10.872 -12.470 1.00 0.00 C ATOM 29 C LYS A 2 1.072 11.211 -11.482 1.00 0.00 C ATOM 30 O LYS A 2 -0.087 10.941 -11.727 1.00 0.00 O ATOM 31 CB LYS A 2 3.522 10.704 -11.734 1.00 0.00 C ATOM 32 CG LYS A 2 4.574 10.153 -12.698 1.00 0.00 C ATOM 33 CD LYS A 2 5.937 10.764 -12.367 1.00 0.00 C ATOM 34 CE LYS A 2 6.940 9.645 -12.072 1.00 0.00 C ATOM 35 NZ LYS A 2 7.014 8.855 -13.333 1.00 0.00 N ATOM 0 H LYS A 2 2.407 11.761 -14.400 1.00 0.00 H new ATOM 0 HA LYS A 2 1.892 9.960 -12.987 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.850 11.662 -11.331 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.399 10.027 -10.888 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.621 9.067 -12.620 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.299 10.387 -13.726 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.288 11.371 -13.202 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.851 11.426 -11.506 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.915 10.050 -11.801 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.609 9.027 -11.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.991 8.534 -13.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.385 8.030 -13.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.717 9.450 -14.133 1.00 0.00 H new ATOM 49 N GLY A 3 1.408 11.800 -10.367 1.00 0.00 N ATOM 50 CA GLY A 3 0.362 12.153 -9.366 1.00 0.00 C ATOM 51 C GLY A 3 1.031 12.562 -8.052 1.00 0.00 C ATOM 52 O GLY A 3 2.177 12.243 -7.802 1.00 0.00 O ATOM 0 H GLY A 3 2.361 12.052 -10.106 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.255 12.969 -9.742 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.300 11.303 -9.200 1.00 0.00 H new ATOM 56 N HIS A 4 0.326 13.267 -7.209 1.00 0.00 N ATOM 57 CA HIS A 4 0.924 13.695 -5.913 1.00 0.00 C ATOM 58 C HIS A 4 -0.018 13.355 -4.755 1.00 0.00 C ATOM 59 O HIS A 4 -0.698 14.210 -4.223 1.00 0.00 O ATOM 60 CB HIS A 4 1.095 15.210 -6.037 1.00 0.00 C ATOM 61 CG HIS A 4 2.525 15.527 -6.377 1.00 0.00 C ATOM 62 ND1 HIS A 4 3.432 15.965 -5.425 1.00 0.00 N ATOM 63 CD2 HIS A 4 3.220 15.475 -7.561 1.00 0.00 C ATOM 64 CE1 HIS A 4 4.610 16.159 -6.045 1.00 0.00 C ATOM 65 NE2 HIS A 4 4.536 15.875 -7.348 1.00 0.00 N ATOM 0 H HIS A 4 -0.638 13.565 -7.362 1.00 0.00 H new ATOM 0 HA HIS A 4 1.870 13.192 -5.710 1.00 0.00 H new ATOM 0 HB2 HIS A 4 0.432 15.600 -6.809 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.816 15.696 -5.102 1.00 0.00 H new ATOM 0 HD2 HIS A 4 2.808 15.170 -8.512 1.00 0.00 H new ATOM 0 HE1 HIS A 4 5.506 16.502 -5.550 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.284 15.938 -8.039 1.00 0.00 H new ATOM 73 N PHE A 5 -0.062 12.112 -4.359 1.00 0.00 N ATOM 74 CA PHE A 5 -0.959 11.719 -3.233 1.00 0.00 C ATOM 75 C PHE A 5 -0.142 11.537 -1.952 1.00 0.00 C ATOM 76 O PHE A 5 0.902 12.134 -1.780 1.00 0.00 O ATOM 77 CB PHE A 5 -1.584 10.392 -3.667 1.00 0.00 C ATOM 78 CG PHE A 5 -2.247 10.563 -5.011 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.545 11.081 -5.090 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.566 10.201 -6.180 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.161 11.240 -6.336 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.183 10.359 -7.426 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.480 10.878 -7.505 1.00 0.00 C ATOM 0 H PHE A 5 0.483 11.352 -4.765 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.717 12.474 -3.023 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.818 9.618 -3.723 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.315 10.063 -2.928 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.071 11.358 -4.189 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.565 9.800 -6.120 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.162 11.642 -6.396 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.658 10.080 -8.327 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.956 10.999 -8.467 1.00 0.00 H new ATOM 93 N SER A 6 -0.608 10.717 -1.048 1.00 0.00 N ATOM 94 CA SER A 6 0.144 10.502 0.220 1.00 0.00 C ATOM 95 C SER A 6 0.344 9.004 0.470 1.00 0.00 C ATOM 96 O SER A 6 -0.562 8.211 0.309 1.00 0.00 O ATOM 97 CB SER A 6 -0.735 11.114 1.309 1.00 0.00 C ATOM 98 OG SER A 6 -0.987 12.478 0.996 1.00 0.00 O ATOM 0 H SER A 6 -1.476 10.188 -1.134 1.00 0.00 H new ATOM 0 HA SER A 6 1.136 10.954 0.194 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.674 10.567 1.385 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.241 11.036 2.278 1.00 0.00 H new ATOM 0 HG SER A 6 -1.264 12.954 1.807 1.00 0.00 H new ATOM 104 N ARG A 7 1.525 8.612 0.863 1.00 0.00 N ATOM 105 CA ARG A 7 1.783 7.166 1.125 1.00 0.00 C ATOM 106 C ARG A 7 1.587 6.855 2.611 1.00 0.00 C ATOM 107 O ARG A 7 2.115 7.532 3.471 1.00 0.00 O ATOM 108 CB ARG A 7 3.242 6.944 0.719 1.00 0.00 C ATOM 109 CG ARG A 7 3.650 5.504 1.036 1.00 0.00 C ATOM 110 CD ARG A 7 4.873 5.124 0.199 1.00 0.00 C ATOM 111 NE ARG A 7 6.028 5.746 0.902 1.00 0.00 N ATOM 112 CZ ARG A 7 6.768 5.029 1.703 1.00 0.00 C ATOM 113 NH1 ARG A 7 7.645 4.198 1.212 1.00 0.00 N ATOM 114 NH2 ARG A 7 6.630 5.144 2.996 1.00 0.00 N ATOM 0 H ARG A 7 2.323 9.230 1.014 1.00 0.00 H new ATOM 0 HA ARG A 7 1.103 6.518 0.572 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.368 7.142 -0.345 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.888 7.641 1.252 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.877 5.404 2.097 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.824 4.825 0.822 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.986 4.042 0.134 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.784 5.497 -0.821 1.00 0.00 H new ATOM 0 HE ARG A 7 6.241 6.733 0.758 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.753 4.108 0.202 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.223 3.638 1.838 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.944 5.794 3.380 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.208 4.584 3.622 1.00 0.00 H new ATOM 128 N CYS A 8 0.832 5.836 2.919 1.00 0.00 N ATOM 129 CA CYS A 8 0.602 5.484 4.351 1.00 0.00 C ATOM 130 C CYS A 8 1.897 4.955 4.979 1.00 0.00 C ATOM 131 O CYS A 8 2.504 4.037 4.465 1.00 0.00 O ATOM 132 CB CYS A 8 -0.465 4.390 4.322 1.00 0.00 C ATOM 133 SG CYS A 8 -1.835 4.855 5.410 1.00 0.00 S ATOM 0 H CYS A 8 0.365 5.232 2.243 1.00 0.00 H new ATOM 0 HA CYS A 8 0.289 6.343 4.944 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.827 4.247 3.304 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.037 3.441 4.644 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.959 4.731 4.769 1.00 0.00 H new ATOM 138 N PRO A 9 2.274 5.555 6.077 1.00 0.00 N ATOM 139 CA PRO A 9 3.509 5.138 6.785 1.00 0.00 C ATOM 140 C PRO A 9 3.292 3.794 7.485 1.00 0.00 C ATOM 141 O PRO A 9 2.185 3.304 7.584 1.00 0.00 O ATOM 142 CB PRO A 9 3.731 6.251 7.805 1.00 0.00 C ATOM 143 CG PRO A 9 2.377 6.844 8.033 1.00 0.00 C ATOM 144 CD PRO A 9 1.596 6.665 6.756 1.00 0.00 C ATOM 0 HA PRO A 9 4.361 5.002 6.119 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.151 5.859 8.731 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.430 6.997 7.428 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.875 6.350 8.865 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.457 7.900 8.291 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.551 6.431 6.957 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.609 7.571 6.150 1.00 0.00 H new ATOM 152 N LYS A 10 4.343 3.192 7.972 1.00 0.00 N ATOM 153 CA LYS A 10 4.197 1.881 8.665 1.00 0.00 C ATOM 154 C LYS A 10 3.231 2.014 9.846 1.00 0.00 C ATOM 155 O LYS A 10 2.618 1.054 10.271 1.00 0.00 O ATOM 156 CB LYS A 10 5.603 1.533 9.155 1.00 0.00 C ATOM 157 CG LYS A 10 6.190 0.424 8.279 1.00 0.00 C ATOM 158 CD LYS A 10 5.570 -0.919 8.672 1.00 0.00 C ATOM 159 CE LYS A 10 6.548 -2.049 8.344 1.00 0.00 C ATOM 160 NZ LYS A 10 5.701 -3.269 8.228 1.00 0.00 N ATOM 0 H LYS A 10 5.296 3.552 7.920 1.00 0.00 H new ATOM 0 HA LYS A 10 3.793 1.109 8.010 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.241 2.416 9.118 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.567 1.209 10.195 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.993 0.634 7.228 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.273 0.386 8.399 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.335 -0.925 9.736 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.632 -1.069 8.137 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.084 -1.851 7.416 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.298 -2.162 9.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.301 -4.088 8.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.209 -3.437 9.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.001 -3.135 7.470 1.00 0.00 H new ATOM 174 N GLN A 11 3.092 3.196 10.381 1.00 0.00 N ATOM 175 CA GLN A 11 2.169 3.390 11.537 1.00 0.00 C ATOM 176 C GLN A 11 0.727 3.068 11.130 1.00 0.00 C ATOM 177 O GLN A 11 -0.055 2.579 11.920 1.00 0.00 O ATOM 178 CB GLN A 11 2.303 4.868 11.906 1.00 0.00 C ATOM 179 CG GLN A 11 1.959 5.058 13.384 1.00 0.00 C ATOM 180 CD GLN A 11 0.442 5.174 13.546 1.00 0.00 C ATOM 181 OE1 GLN A 11 -0.178 4.346 14.183 1.00 0.00 O ATOM 182 NE2 GLN A 11 -0.187 6.173 12.990 1.00 0.00 N ATOM 0 H GLN A 11 3.578 4.037 10.068 1.00 0.00 H new ATOM 0 HA GLN A 11 2.414 2.735 12.373 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.319 5.212 11.711 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.638 5.470 11.287 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.334 4.216 13.966 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.446 5.954 13.769 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.333 6.869 12.455 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.198 6.258 13.090 1.00 0.00 H new ATOM 191 N TYR A 12 0.370 3.342 9.906 1.00 0.00 N ATOM 192 CA TYR A 12 -1.023 3.055 9.456 1.00 0.00 C ATOM 193 C TYR A 12 -1.046 1.829 8.536 1.00 0.00 C ATOM 194 O TYR A 12 -2.032 1.551 7.885 1.00 0.00 O ATOM 195 CB TYR A 12 -1.457 4.305 8.691 1.00 0.00 C ATOM 196 CG TYR A 12 -1.888 5.372 9.669 1.00 0.00 C ATOM 197 CD1 TYR A 12 -2.961 5.134 10.536 1.00 0.00 C ATOM 198 CD2 TYR A 12 -1.213 6.598 9.711 1.00 0.00 C ATOM 199 CE1 TYR A 12 -3.361 6.122 11.443 1.00 0.00 C ATOM 200 CE2 TYR A 12 -1.614 7.587 10.618 1.00 0.00 C ATOM 201 CZ TYR A 12 -2.687 7.349 11.484 1.00 0.00 C ATOM 202 OH TYR A 12 -3.081 8.324 12.379 1.00 0.00 O ATOM 0 H TYR A 12 0.980 3.751 9.199 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.687 2.835 10.292 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.635 4.671 8.076 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.277 4.064 8.015 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.480 4.188 10.505 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.383 6.781 9.044 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.189 5.938 12.111 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.095 8.534 10.649 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.508 9.112 12.277 1.00 0.00 H new ATOM 212 N LYS A 13 0.032 1.095 8.478 1.00 0.00 N ATOM 213 CA LYS A 13 0.065 -0.111 7.599 1.00 0.00 C ATOM 214 C LYS A 13 -0.422 -1.341 8.369 1.00 0.00 C ATOM 215 O LYS A 13 0.114 -2.424 8.233 1.00 0.00 O ATOM 216 CB LYS A 13 1.533 -0.273 7.206 1.00 0.00 C ATOM 217 CG LYS A 13 1.666 -0.221 5.683 1.00 0.00 C ATOM 218 CD LYS A 13 2.288 1.114 5.269 1.00 0.00 C ATOM 219 CE LYS A 13 2.993 0.954 3.920 1.00 0.00 C ATOM 220 NZ LYS A 13 4.436 1.182 4.211 1.00 0.00 N ATOM 0 H LYS A 13 0.890 1.277 8.999 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.582 -0.005 6.728 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.131 0.517 7.660 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.918 -1.221 7.583 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.286 -1.047 5.333 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.687 -0.338 5.218 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.516 1.880 5.199 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.999 1.446 6.026 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.826 -0.039 3.503 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.619 1.673 3.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.986 1.089 3.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.565 2.138 4.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.766 0.479 4.903 1.00 0.00 H new ATOM 234 N HIS A 14 -1.443 -1.192 9.166 1.00 0.00 N ATOM 235 CA HIS A 14 -1.949 -2.360 9.939 1.00 0.00 C ATOM 236 C HIS A 14 -2.938 -3.148 9.087 1.00 0.00 C ATOM 237 O HIS A 14 -3.211 -4.304 9.342 1.00 0.00 O ATOM 238 CB HIS A 14 -2.650 -1.757 11.156 1.00 0.00 C ATOM 239 CG HIS A 14 -1.621 -1.213 12.111 1.00 0.00 C ATOM 240 ND1 HIS A 14 -1.608 0.115 12.505 1.00 0.00 N ATOM 241 CD2 HIS A 14 -0.565 -1.807 12.756 1.00 0.00 C ATOM 242 CE1 HIS A 14 -0.574 0.276 13.351 1.00 0.00 C ATOM 243 NE2 HIS A 14 0.095 -0.864 13.540 1.00 0.00 N ATOM 0 H HIS A 14 -1.946 -0.317 9.315 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.154 -3.046 10.231 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.326 -0.962 10.842 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.257 -2.515 11.652 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.288 -2.847 12.669 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.316 1.214 13.820 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.913 -1.012 14.131 1.00 0.00 H new ATOM 251 N TYR A 15 -3.453 -2.542 8.058 1.00 0.00 N ATOM 252 CA TYR A 15 -4.396 -3.272 7.170 1.00 0.00 C ATOM 253 C TYR A 15 -3.609 -3.956 6.050 1.00 0.00 C ATOM 254 O TYR A 15 -4.175 -4.570 5.167 1.00 0.00 O ATOM 255 CB TYR A 15 -5.343 -2.210 6.602 1.00 0.00 C ATOM 256 CG TYR A 15 -4.551 -1.044 6.062 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.714 -1.217 4.951 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.655 0.212 6.670 1.00 0.00 C ATOM 259 CE1 TYR A 15 -2.982 -0.132 4.453 1.00 0.00 C ATOM 260 CE2 TYR A 15 -3.925 1.295 6.171 1.00 0.00 C ATOM 261 CZ TYR A 15 -3.087 1.123 5.063 1.00 0.00 C ATOM 262 OH TYR A 15 -2.366 2.193 4.571 1.00 0.00 O ATOM 0 H TYR A 15 -3.263 -1.575 7.793 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.952 -4.045 7.700 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.954 -2.643 5.810 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.026 -1.867 7.380 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.634 -2.185 4.480 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.300 0.345 7.526 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.336 -0.264 3.598 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.008 2.264 6.640 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.433 2.947 5.194 1.00 0.00 H new ATOM 272 N CYS A 16 -2.302 -3.857 6.080 1.00 0.00 N ATOM 273 CA CYS A 16 -1.485 -4.507 5.013 1.00 0.00 C ATOM 274 C CYS A 16 -0.040 -4.686 5.486 1.00 0.00 C ATOM 275 O CYS A 16 0.606 -3.744 5.900 1.00 0.00 O ATOM 276 CB CYS A 16 -1.547 -3.547 3.825 1.00 0.00 C ATOM 277 SG CYS A 16 -2.947 -3.985 2.766 1.00 0.00 S ATOM 0 H CYS A 16 -1.770 -3.357 6.793 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.858 -5.498 4.755 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.652 -2.521 4.178 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.618 -3.595 3.256 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.954 -4.347 3.505 1.00 0.00 H new ATOM 282 N ILE A 17 0.474 -5.885 5.428 1.00 0.00 N ATOM 283 CA ILE A 17 1.879 -6.112 5.874 1.00 0.00 C ATOM 284 C ILE A 17 2.857 -5.688 4.773 1.00 0.00 C ATOM 285 O ILE A 17 3.519 -4.675 4.876 1.00 0.00 O ATOM 286 CB ILE A 17 1.974 -7.614 6.137 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.230 -7.953 7.431 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.444 -8.015 6.275 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.722 -7.043 8.558 1.00 0.00 C ATOM 0 H ILE A 17 -0.016 -6.714 5.092 1.00 0.00 H new ATOM 0 HA ILE A 17 2.132 -5.531 6.761 1.00 0.00 H new ATOM 0 HB ILE A 17 1.525 -8.158 5.306 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.157 -7.826 7.289 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.395 -8.998 7.695 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.513 -9.087 6.463 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.975 -7.773 5.354 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.893 -7.472 7.106 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.192 -7.285 9.479 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.792 -7.192 8.705 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.534 -6.002 8.294 1.00 0.00 H new ATOM 301 N LYS A 18 2.952 -6.453 3.718 1.00 0.00 N ATOM 302 CA LYS A 18 3.887 -6.082 2.616 1.00 0.00 C ATOM 303 C LYS A 18 3.117 -5.400 1.479 1.00 0.00 C ATOM 304 O LYS A 18 3.222 -5.777 0.329 1.00 0.00 O ATOM 305 CB LYS A 18 4.499 -7.406 2.144 1.00 0.00 C ATOM 306 CG LYS A 18 3.499 -8.162 1.265 1.00 0.00 C ATOM 307 CD LYS A 18 3.783 -9.664 1.344 1.00 0.00 C ATOM 308 CE LYS A 18 5.255 -9.925 1.014 1.00 0.00 C ATOM 309 NZ LYS A 18 5.492 -9.232 -0.284 1.00 0.00 N ATOM 0 H LYS A 18 2.426 -7.314 3.572 1.00 0.00 H new ATOM 0 HA LYS A 18 4.654 -5.380 2.943 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.415 -7.214 1.585 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.773 -8.016 3.004 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.481 -7.956 1.594 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.575 -7.821 0.233 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.552 -10.036 2.342 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.142 -10.203 0.646 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.909 -9.535 1.794 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.457 -10.993 0.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.265 -9.705 -0.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.626 -9.266 -0.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.751 -8.241 -0.106 1.00 0.00 H new ATOM 323 N GLY A 19 2.341 -4.398 1.795 1.00 0.00 N ATOM 324 CA GLY A 19 1.564 -3.699 0.733 1.00 0.00 C ATOM 325 C GLY A 19 1.553 -2.193 1.006 1.00 0.00 C ATOM 326 O GLY A 19 1.458 -1.757 2.136 1.00 0.00 O ATOM 0 H GLY A 19 2.212 -4.035 2.739 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.005 -3.898 -0.244 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.543 -4.080 0.705 1.00 0.00 H new ATOM 330 N ARG A 20 1.643 -1.397 -0.024 1.00 0.00 N ATOM 331 CA ARG A 20 1.629 0.082 0.172 1.00 0.00 C ATOM 332 C ARG A 20 0.222 0.628 -0.083 1.00 0.00 C ATOM 333 O ARG A 20 -0.473 0.182 -0.973 1.00 0.00 O ATOM 334 CB ARG A 20 2.614 0.629 -0.863 1.00 0.00 C ATOM 335 CG ARG A 20 4.037 0.218 -0.482 1.00 0.00 C ATOM 336 CD ARG A 20 4.735 -0.393 -1.699 1.00 0.00 C ATOM 337 NE ARG A 20 4.857 0.725 -2.674 1.00 0.00 N ATOM 338 CZ ARG A 20 6.020 1.014 -3.193 1.00 0.00 C ATOM 339 NH1 ARG A 20 7.032 1.284 -2.415 1.00 0.00 N ATOM 340 NH2 ARG A 20 6.168 1.036 -4.489 1.00 0.00 N ATOM 0 H ARG A 20 1.726 -1.706 -0.993 1.00 0.00 H new ATOM 0 HA ARG A 20 1.906 0.370 1.186 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.367 0.247 -1.853 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.539 1.715 -0.913 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.594 1.085 -0.127 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.012 -0.502 0.336 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.713 -0.794 -1.433 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.155 -1.217 -2.114 1.00 0.00 H new ATOM 0 HE ARG A 20 4.033 1.265 -2.937 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.915 1.269 -1.402 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.941 1.510 -2.820 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.376 0.828 -5.096 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.076 1.262 -4.895 1.00 0.00 H new ATOM 354 N CYS A 21 -0.204 1.586 0.693 1.00 0.00 N ATOM 355 CA CYS A 21 -1.569 2.150 0.491 1.00 0.00 C ATOM 356 C CYS A 21 -1.488 3.630 0.107 1.00 0.00 C ATOM 357 O CYS A 21 -0.927 4.437 0.820 1.00 0.00 O ATOM 358 CB CYS A 21 -2.263 1.986 1.843 1.00 0.00 C ATOM 359 SG CYS A 21 -3.890 2.779 1.790 1.00 0.00 S ATOM 0 H CYS A 21 0.331 2.002 1.455 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.107 1.647 -0.313 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.370 0.928 2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.656 2.431 2.631 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.185 3.083 0.561 1.00 0.00 H new ATOM 364 N ARG A 22 -2.052 3.992 -1.013 1.00 0.00 N ATOM 365 CA ARG A 22 -2.014 5.419 -1.441 1.00 0.00 C ATOM 366 C ARG A 22 -3.286 6.137 -0.978 1.00 0.00 C ATOM 367 O ARG A 22 -4.348 5.962 -1.543 1.00 0.00 O ATOM 368 CB ARG A 22 -1.948 5.376 -2.968 1.00 0.00 C ATOM 369 CG ARG A 22 -0.556 4.921 -3.408 1.00 0.00 C ATOM 370 CD ARG A 22 -0.240 5.503 -4.788 1.00 0.00 C ATOM 371 NE ARG A 22 -0.573 4.414 -5.747 1.00 0.00 N ATOM 372 CZ ARG A 22 0.066 3.276 -5.690 1.00 0.00 C ATOM 373 NH1 ARG A 22 1.360 3.247 -5.846 1.00 0.00 N ATOM 374 NH2 ARG A 22 -0.591 2.169 -5.476 1.00 0.00 N ATOM 0 H ARG A 22 -2.538 3.361 -1.650 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.168 5.958 -1.015 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.704 4.694 -3.356 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.167 6.361 -3.380 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.191 5.248 -2.684 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.512 3.832 -3.442 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.831 6.397 -4.985 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.809 5.791 -4.865 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.300 4.556 -6.448 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.873 4.113 -6.012 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.859 2.359 -5.802 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.603 2.192 -5.353 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.092 1.280 -5.431 1.00 0.00 H new ATOM 388 N PHE A 23 -3.188 6.938 0.047 1.00 0.00 N ATOM 389 CA PHE A 23 -4.394 7.659 0.546 1.00 0.00 C ATOM 390 C PHE A 23 -4.506 9.036 -0.113 1.00 0.00 C ATOM 391 O PHE A 23 -3.650 9.884 0.045 1.00 0.00 O ATOM 392 CB PHE A 23 -4.177 7.800 2.052 1.00 0.00 C ATOM 393 CG PHE A 23 -5.516 7.926 2.737 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.371 8.983 2.407 1.00 0.00 C ATOM 395 CD2 PHE A 23 -5.903 6.984 3.698 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.615 9.100 3.038 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.148 7.102 4.330 1.00 0.00 C ATOM 398 CZ PHE A 23 -8.003 8.160 3.999 1.00 0.00 C ATOM 0 H PHE A 23 -2.327 7.125 0.560 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.316 7.125 0.315 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.639 6.934 2.437 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.564 8.676 2.263 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.071 9.709 1.665 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.243 6.168 3.952 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.275 9.916 2.783 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.448 6.377 5.072 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.963 8.251 4.486 1.00 0.00 H new ATOM 408 N VAL A 24 -5.559 9.264 -0.850 1.00 0.00 N ATOM 409 CA VAL A 24 -5.734 10.586 -1.518 1.00 0.00 C ATOM 410 C VAL A 24 -6.375 11.584 -0.550 1.00 0.00 C ATOM 411 O VAL A 24 -7.482 11.386 -0.083 1.00 0.00 O ATOM 412 CB VAL A 24 -6.660 10.312 -2.702 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.878 11.602 -3.494 1.00 0.00 C ATOM 414 CG2 VAL A 24 -6.023 9.257 -3.611 1.00 0.00 C ATOM 0 H VAL A 24 -6.307 8.591 -1.019 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.786 11.018 -1.837 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.619 9.948 -2.335 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.539 11.404 -4.338 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.331 12.354 -2.847 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.920 11.969 -3.862 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.682 9.060 -4.457 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.063 9.623 -3.976 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.870 8.336 -3.048 1.00 0.00 H new ATOM 424 N VAL A 25 -5.682 12.650 -0.243 1.00 0.00 N ATOM 425 CA VAL A 25 -6.238 13.666 0.700 1.00 0.00 C ATOM 426 C VAL A 25 -7.194 14.613 -0.033 1.00 0.00 C ATOM 427 O VAL A 25 -8.380 14.626 0.228 1.00 0.00 O ATOM 428 CB VAL A 25 -5.020 14.428 1.220 1.00 0.00 C ATOM 429 CG1 VAL A 25 -5.465 15.458 2.261 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.042 13.444 1.866 1.00 0.00 C ATOM 0 H VAL A 25 -4.752 12.861 -0.606 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.810 13.208 1.507 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.531 14.938 0.390 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.595 16.001 2.631 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.163 16.159 1.804 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -5.955 14.948 3.091 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.172 13.986 2.237 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.533 12.934 2.695 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.723 12.710 1.126 1.00 0.00 H new ATOM 440 N ALA A 26 -6.688 15.405 -0.945 1.00 0.00 N ATOM 441 CA ALA A 26 -7.577 16.348 -1.692 1.00 0.00 C ATOM 442 C ALA A 26 -8.889 15.645 -2.040 1.00 0.00 C ATOM 443 O ALA A 26 -9.952 16.233 -2.013 1.00 0.00 O ATOM 444 CB ALA A 26 -6.804 16.705 -2.962 1.00 0.00 C ATOM 0 H ALA A 26 -5.702 15.440 -1.204 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.828 17.237 -1.112 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -7.393 17.396 -3.565 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.858 17.175 -2.692 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.609 15.799 -3.536 1.00 0.00 H new ATOM 450 N GLU A 27 -8.815 14.382 -2.349 1.00 0.00 N ATOM 451 CA GLU A 27 -10.045 13.614 -2.681 1.00 0.00 C ATOM 452 C GLU A 27 -10.134 12.394 -1.763 1.00 0.00 C ATOM 453 O GLU A 27 -9.615 11.342 -2.070 1.00 0.00 O ATOM 454 CB GLU A 27 -9.869 13.184 -4.137 1.00 0.00 C ATOM 455 CG GLU A 27 -10.737 14.066 -5.038 1.00 0.00 C ATOM 456 CD GLU A 27 -11.772 13.198 -5.756 1.00 0.00 C ATOM 457 OE1 GLU A 27 -12.456 12.445 -5.082 1.00 0.00 O ATOM 458 OE2 GLU A 27 -11.864 13.302 -6.968 1.00 0.00 O ATOM 0 H GLU A 27 -7.949 13.845 -2.386 1.00 0.00 H new ATOM 0 HA GLU A 27 -10.958 14.195 -2.548 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.822 13.268 -4.428 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.150 12.137 -4.255 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.237 14.831 -4.444 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.114 14.585 -5.766 1.00 0.00 H new ATOM 465 N GLN A 28 -10.773 12.543 -0.629 1.00 0.00 N ATOM 466 CA GLN A 28 -10.889 11.407 0.337 1.00 0.00 C ATOM 467 C GLN A 28 -11.041 10.074 -0.398 1.00 0.00 C ATOM 468 O GLN A 28 -12.135 9.647 -0.712 1.00 0.00 O ATOM 469 CB GLN A 28 -12.143 11.712 1.157 1.00 0.00 C ATOM 470 CG GLN A 28 -12.190 10.790 2.379 1.00 0.00 C ATOM 471 CD GLN A 28 -13.275 11.273 3.342 1.00 0.00 C ATOM 472 OE1 GLN A 28 -12.990 11.956 4.305 1.00 0.00 O ATOM 473 NE2 GLN A 28 -14.519 10.942 3.122 1.00 0.00 N ATOM 0 H GLN A 28 -11.222 13.408 -0.329 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.000 11.314 0.960 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -12.138 12.755 1.475 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -13.034 11.569 0.546 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.395 9.766 2.067 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.222 10.783 2.880 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -14.759 10.368 2.313 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -15.251 11.257 3.759 1.00 0.00 H new ATOM 482 N THR A 29 -9.951 9.411 -0.674 1.00 0.00 N ATOM 483 CA THR A 29 -10.037 8.104 -1.387 1.00 0.00 C ATOM 484 C THR A 29 -8.873 7.199 -0.973 1.00 0.00 C ATOM 485 O THR A 29 -7.825 7.212 -1.588 1.00 0.00 O ATOM 486 CB THR A 29 -9.949 8.455 -2.874 1.00 0.00 C ATOM 487 OG1 THR A 29 -11.160 9.074 -3.283 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.723 7.181 -3.689 1.00 0.00 C ATOM 0 H THR A 29 -9.007 9.716 -0.438 1.00 0.00 H new ATOM 0 HA THR A 29 -10.955 7.564 -1.153 1.00 0.00 H new ATOM 0 HB THR A 29 -9.117 9.139 -3.039 1.00 0.00 H new ATOM 0 HG1 THR A 29 -11.115 10.035 -3.098 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.661 7.433 -4.748 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.794 6.707 -3.373 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.554 6.494 -3.528 1.00 0.00 H new ATOM 496 N PRO A 30 -9.104 6.442 0.065 1.00 0.00 N ATOM 497 CA PRO A 30 -8.068 5.515 0.580 1.00 0.00 C ATOM 498 C PRO A 30 -7.929 4.299 -0.341 1.00 0.00 C ATOM 499 O PRO A 30 -8.847 3.517 -0.493 1.00 0.00 O ATOM 500 CB PRO A 30 -8.606 5.101 1.946 1.00 0.00 C ATOM 501 CG PRO A 30 -10.088 5.288 1.855 1.00 0.00 C ATOM 502 CD PRO A 30 -10.342 6.379 0.847 1.00 0.00 C ATOM 0 HA PRO A 30 -7.078 5.968 0.635 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.353 4.065 2.172 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.179 5.714 2.740 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.574 4.362 1.549 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.501 5.559 2.827 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -11.200 6.146 0.216 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.554 7.330 1.335 1.00 0.00 H new ATOM 510 N SER A 31 -6.790 4.134 -0.956 1.00 0.00 N ATOM 511 CA SER A 31 -6.594 2.968 -1.864 1.00 0.00 C ATOM 512 C SER A 31 -5.489 2.058 -1.322 1.00 0.00 C ATOM 513 O SER A 31 -4.372 2.486 -1.106 1.00 0.00 O ATOM 514 CB SER A 31 -6.182 3.573 -3.204 1.00 0.00 C ATOM 515 OG SER A 31 -7.290 3.540 -4.095 1.00 0.00 O ATOM 0 H SER A 31 -5.986 4.756 -0.869 1.00 0.00 H new ATOM 0 HA SER A 31 -7.493 2.358 -1.953 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.844 4.600 -3.064 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.345 3.016 -3.625 1.00 0.00 H new ATOM 0 HG SER A 31 -7.029 3.929 -4.956 1.00 0.00 H new ATOM 521 N CYS A 32 -5.789 0.808 -1.100 1.00 0.00 N ATOM 522 CA CYS A 32 -4.752 -0.124 -0.571 1.00 0.00 C ATOM 523 C CYS A 32 -4.224 -1.021 -1.694 1.00 0.00 C ATOM 524 O CYS A 32 -4.979 -1.551 -2.486 1.00 0.00 O ATOM 525 CB CYS A 32 -5.472 -0.957 0.492 1.00 0.00 C ATOM 526 SG CYS A 32 -6.630 -2.095 -0.309 1.00 0.00 S ATOM 0 H CYS A 32 -6.706 0.391 -1.262 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.893 0.405 -0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.747 -1.516 1.083 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.007 -0.303 1.180 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.362 -2.164 -1.579 1.00 0.00 H new ATOM 531 N VAL A 33 -2.934 -1.198 -1.766 1.00 0.00 N ATOM 532 CA VAL A 33 -2.356 -2.061 -2.837 1.00 0.00 C ATOM 533 C VAL A 33 -1.205 -2.899 -2.272 1.00 0.00 C ATOM 534 O VAL A 33 -0.265 -2.378 -1.703 1.00 0.00 O ATOM 535 CB VAL A 33 -1.844 -1.087 -3.898 1.00 0.00 C ATOM 536 CG1 VAL A 33 -1.472 -1.860 -5.165 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.940 -0.070 -4.226 1.00 0.00 C ATOM 0 H VAL A 33 -2.254 -0.783 -1.130 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.086 -2.759 -3.247 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.964 -0.567 -3.519 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.107 -1.165 -5.921 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.693 -2.586 -4.933 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.351 -2.381 -5.545 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.576 0.625 -4.983 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.819 -0.592 -4.605 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.206 0.481 -3.324 1.00 0.00 H new ATOM 547 N CYS A 34 -1.271 -4.194 -2.423 1.00 0.00 N ATOM 548 CA CYS A 34 -0.182 -5.064 -1.891 1.00 0.00 C ATOM 549 C CYS A 34 0.874 -5.318 -2.969 1.00 0.00 C ATOM 550 O CYS A 34 0.639 -5.112 -4.144 1.00 0.00 O ATOM 551 CB CYS A 34 -0.873 -6.370 -1.500 1.00 0.00 C ATOM 552 SG CYS A 34 -2.339 -6.002 -0.503 1.00 0.00 S ATOM 0 H CYS A 34 -2.031 -4.687 -2.891 1.00 0.00 H new ATOM 0 HA CYS A 34 0.334 -4.606 -1.047 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.158 -6.925 -2.394 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.187 -7.003 -0.937 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.604 -7.014 0.269 1.00 0.00 H new ATOM 557 N ASP A 35 2.035 -5.765 -2.578 1.00 0.00 N ATOM 558 CA ASP A 35 3.107 -6.034 -3.579 1.00 0.00 C ATOM 559 C ASP A 35 2.575 -6.929 -4.700 1.00 0.00 C ATOM 560 O ASP A 35 1.985 -7.963 -4.456 1.00 0.00 O ATOM 561 CB ASP A 35 4.207 -6.752 -2.794 1.00 0.00 C ATOM 562 CG ASP A 35 5.514 -5.966 -2.912 1.00 0.00 C ATOM 563 OD1 ASP A 35 6.156 -6.073 -3.943 1.00 0.00 O ATOM 564 OD2 ASP A 35 5.850 -5.270 -1.968 1.00 0.00 O ATOM 0 H ASP A 35 2.289 -5.956 -1.609 1.00 0.00 H new ATOM 0 HA ASP A 35 3.470 -5.121 -4.051 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.920 -6.845 -1.747 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.342 -7.763 -3.178 1.00 0.00 H new ATOM 569 N GLU A 36 2.779 -6.538 -5.927 1.00 0.00 N ATOM 570 CA GLU A 36 2.284 -7.366 -7.065 1.00 0.00 C ATOM 571 C GLU A 36 2.692 -8.829 -6.873 1.00 0.00 C ATOM 572 O GLU A 36 1.888 -9.731 -7.004 1.00 0.00 O ATOM 573 CB GLU A 36 2.963 -6.779 -8.302 1.00 0.00 C ATOM 574 CG GLU A 36 2.059 -5.712 -8.922 1.00 0.00 C ATOM 575 CD GLU A 36 0.726 -6.346 -9.326 1.00 0.00 C ATOM 576 OE1 GLU A 36 0.757 -7.356 -10.009 1.00 0.00 O ATOM 577 OE2 GLU A 36 -0.301 -5.809 -8.947 1.00 0.00 O ATOM 0 H GLU A 36 3.266 -5.682 -6.192 1.00 0.00 H new ATOM 0 HA GLU A 36 1.197 -7.349 -7.147 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.924 -6.343 -8.030 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.164 -7.567 -9.028 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.889 -4.905 -8.209 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.543 -5.271 -9.793 1.00 0.00 H new ATOM 584 N GLY A 37 3.937 -9.071 -6.565 1.00 0.00 N ATOM 585 CA GLY A 37 4.396 -10.475 -6.367 1.00 0.00 C ATOM 586 C GLY A 37 4.229 -10.873 -4.900 1.00 0.00 C ATOM 587 O GLY A 37 5.112 -11.454 -4.301 1.00 0.00 O ATOM 0 H GLY A 37 4.656 -8.358 -6.442 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.822 -11.148 -7.003 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.441 -10.571 -6.663 1.00 0.00 H new ATOM 591 N TYR A 38 3.103 -10.569 -4.314 1.00 0.00 N ATOM 592 CA TYR A 38 2.886 -10.938 -2.885 1.00 0.00 C ATOM 593 C TYR A 38 1.804 -12.022 -2.781 1.00 0.00 C ATOM 594 O TYR A 38 1.035 -12.233 -3.698 1.00 0.00 O ATOM 595 CB TYR A 38 2.458 -9.631 -2.192 1.00 0.00 C ATOM 596 CG TYR A 38 0.948 -9.511 -2.144 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.202 -9.531 -3.329 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.299 -9.383 -0.910 1.00 0.00 C ATOM 599 CE1 TYR A 38 -1.194 -9.422 -3.279 1.00 0.00 C ATOM 600 CE2 TYR A 38 -1.097 -9.275 -0.862 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.842 -9.295 -2.046 1.00 0.00 C ATOM 602 OH TYR A 38 -3.217 -9.188 -1.997 1.00 0.00 O ATOM 0 H TYR A 38 2.326 -10.083 -4.761 1.00 0.00 H new ATOM 0 HA TYR A 38 3.778 -11.353 -2.416 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.861 -9.603 -1.180 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.877 -8.778 -2.726 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.702 -9.630 -4.281 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.874 -9.368 0.004 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.770 -9.436 -4.193 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.598 -9.176 0.089 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.506 -9.108 -1.064 1.00 0.00 H new ATOM 612 N ILE A 39 1.738 -12.707 -1.673 1.00 0.00 N ATOM 613 CA ILE A 39 0.707 -13.774 -1.517 1.00 0.00 C ATOM 614 C ILE A 39 0.193 -13.810 -0.076 1.00 0.00 C ATOM 615 O ILE A 39 0.923 -13.550 0.860 1.00 0.00 O ATOM 616 CB ILE A 39 1.430 -15.077 -1.860 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.825 -15.069 -3.339 1.00 0.00 C ATOM 618 CG2 ILE A 39 0.502 -16.262 -1.588 1.00 0.00 C ATOM 619 CD1 ILE A 39 0.565 -15.059 -4.207 1.00 0.00 C ATOM 0 H ILE A 39 2.352 -12.575 -0.869 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.159 -13.606 -2.158 1.00 0.00 H new ATOM 0 HB ILE A 39 2.326 -15.167 -1.245 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.436 -14.194 -3.558 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.430 -15.946 -3.569 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.017 -17.191 -1.832 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.220 -16.269 -0.535 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.394 -16.171 -2.202 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.848 -15.053 -5.260 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.029 -15.948 -3.996 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.023 -14.168 -3.985 1.00 0.00 H new ATOM 631 N GLY A 40 -1.058 -14.133 0.110 1.00 0.00 N ATOM 632 CA GLY A 40 -1.618 -14.188 1.490 1.00 0.00 C ATOM 633 C GLY A 40 -2.748 -13.165 1.627 1.00 0.00 C ATOM 634 O GLY A 40 -2.831 -12.214 0.875 1.00 0.00 O ATOM 0 H GLY A 40 -1.717 -14.361 -0.635 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.993 -15.189 1.701 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.835 -13.980 2.219 1.00 0.00 H new ATOM 638 N ALA A 41 -3.617 -13.353 2.581 1.00 0.00 N ATOM 639 CA ALA A 41 -4.742 -12.391 2.767 1.00 0.00 C ATOM 640 C ALA A 41 -4.239 -11.112 3.442 1.00 0.00 C ATOM 641 O ALA A 41 -4.590 -10.015 3.054 1.00 0.00 O ATOM 642 CB ALA A 41 -5.738 -13.118 3.671 1.00 0.00 C ATOM 0 H ALA A 41 -3.598 -14.131 3.240 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.192 -12.094 1.820 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -6.598 -12.475 3.856 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.069 -14.035 3.184 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -5.258 -13.363 4.618 1.00 0.00 H new ATOM 648 N ARG A 42 -3.420 -11.243 4.451 1.00 0.00 N ATOM 649 CA ARG A 42 -2.897 -10.032 5.147 1.00 0.00 C ATOM 650 C ARG A 42 -1.596 -9.566 4.489 1.00 0.00 C ATOM 651 O ARG A 42 -0.913 -8.694 4.989 1.00 0.00 O ATOM 652 CB ARG A 42 -2.639 -10.484 6.585 1.00 0.00 C ATOM 653 CG ARG A 42 -3.870 -11.217 7.121 1.00 0.00 C ATOM 654 CD ARG A 42 -3.567 -11.780 8.512 1.00 0.00 C ATOM 655 NE ARG A 42 -4.257 -13.098 8.552 1.00 0.00 N ATOM 656 CZ ARG A 42 -5.543 -13.155 8.768 1.00 0.00 C ATOM 657 NH1 ARG A 42 -5.999 -13.182 9.990 1.00 0.00 N ATOM 658 NH2 ARG A 42 -6.372 -13.186 7.762 1.00 0.00 N ATOM 0 H ARG A 42 -3.091 -12.134 4.823 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.593 -9.195 5.101 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -1.769 -11.140 6.620 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.414 -9.622 7.213 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.719 -10.535 7.171 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.149 -12.024 6.444 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.494 -11.891 8.668 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -3.936 -11.117 9.295 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.725 -13.957 8.411 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -5.351 -13.159 10.777 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -7.004 -13.227 10.158 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.015 -13.166 6.807 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -7.377 -13.231 7.931 1.00 0.00 H new ATOM 672 N CYS A 43 -1.250 -10.145 3.371 1.00 0.00 N ATOM 673 CA CYS A 43 0.007 -9.743 2.672 1.00 0.00 C ATOM 674 C CYS A 43 1.224 -10.170 3.496 1.00 0.00 C ATOM 675 O CYS A 43 2.127 -9.395 3.735 1.00 0.00 O ATOM 676 CB CYS A 43 -0.051 -8.214 2.557 1.00 0.00 C ATOM 677 SG CYS A 43 -1.723 -7.688 2.098 1.00 0.00 S ATOM 0 H CYS A 43 -1.784 -10.881 2.910 1.00 0.00 H new ATOM 0 HA CYS A 43 0.096 -10.214 1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.234 -7.759 3.505 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.665 -7.870 1.810 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.656 -6.602 1.386 1.00 0.00 H new ATOM 682 N GLU A 44 1.254 -11.400 3.934 1.00 0.00 N ATOM 683 CA GLU A 44 2.414 -11.874 4.744 1.00 0.00 C ATOM 684 C GLU A 44 3.269 -12.851 3.932 1.00 0.00 C ATOM 685 O GLU A 44 4.451 -12.999 4.168 1.00 0.00 O ATOM 686 CB GLU A 44 1.791 -12.581 5.949 1.00 0.00 C ATOM 687 CG GLU A 44 2.900 -13.071 6.883 1.00 0.00 C ATOM 688 CD GLU A 44 3.018 -12.124 8.077 1.00 0.00 C ATOM 689 OE1 GLU A 44 2.000 -11.594 8.491 1.00 0.00 O ATOM 690 OE2 GLU A 44 4.125 -11.945 8.558 1.00 0.00 O ATOM 0 H GLU A 44 0.527 -12.096 3.767 1.00 0.00 H new ATOM 0 HA GLU A 44 3.069 -11.056 5.042 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.128 -11.899 6.481 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.183 -13.422 5.616 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.680 -14.081 7.227 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.848 -13.117 6.347 1.00 0.00 H new ATOM 697 N ARG A 45 2.682 -13.520 2.978 1.00 0.00 N ATOM 698 CA ARG A 45 3.465 -14.486 2.154 1.00 0.00 C ATOM 699 C ARG A 45 4.024 -13.788 0.911 1.00 0.00 C ATOM 700 O ARG A 45 3.793 -12.616 0.689 1.00 0.00 O ATOM 701 CB ARG A 45 2.465 -15.574 1.759 1.00 0.00 C ATOM 702 CG ARG A 45 3.047 -16.949 2.094 1.00 0.00 C ATOM 703 CD ARG A 45 2.312 -17.536 3.302 1.00 0.00 C ATOM 704 NE ARG A 45 3.265 -18.513 3.896 1.00 0.00 N ATOM 705 CZ ARG A 45 2.895 -19.261 4.899 1.00 0.00 C ATOM 706 NH1 ARG A 45 2.349 -18.717 5.952 1.00 0.00 N ATOM 707 NH2 ARG A 45 3.073 -20.553 4.850 1.00 0.00 N ATOM 0 H ARG A 45 1.695 -13.440 2.733 1.00 0.00 H new ATOM 0 HA ARG A 45 4.317 -14.897 2.696 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.524 -15.427 2.289 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.245 -15.511 0.693 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.949 -17.615 1.237 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.112 -16.862 2.310 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.046 -16.759 4.018 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.384 -18.023 3.001 1.00 0.00 H new ATOM 0 HE ARG A 45 4.209 -18.598 3.518 1.00 0.00 H new ATOM 0 HH11 ARG A 45 2.211 -17.707 5.991 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.060 -19.302 6.736 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.501 -20.978 4.028 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.784 -21.138 5.634 1.00 0.00 H new ATOM 721 N VAL A 46 4.758 -14.499 0.099 1.00 0.00 N ATOM 722 CA VAL A 46 5.331 -13.874 -1.128 1.00 0.00 C ATOM 723 C VAL A 46 5.348 -14.884 -2.280 1.00 0.00 C ATOM 724 O VAL A 46 5.450 -16.077 -2.070 1.00 0.00 O ATOM 725 CB VAL A 46 6.756 -13.479 -0.742 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.501 -14.707 -0.215 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.486 -12.932 -1.972 1.00 0.00 C ATOM 0 H VAL A 46 4.986 -15.484 0.232 1.00 0.00 H new ATOM 0 HA VAL A 46 4.747 -13.018 -1.466 1.00 0.00 H new ATOM 0 HB VAL A 46 6.722 -12.713 0.032 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.517 -14.426 0.060 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.983 -15.099 0.660 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.534 -15.473 -0.990 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.502 -12.650 -1.697 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.519 -13.699 -2.746 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.957 -12.057 -2.350 1.00 0.00 H new ATOM 737 N ASP A 47 5.251 -14.415 -3.494 1.00 0.00 N ATOM 738 CA ASP A 47 5.263 -15.348 -4.657 1.00 0.00 C ATOM 739 C ASP A 47 6.664 -15.408 -5.272 1.00 0.00 C ATOM 740 O ASP A 47 6.886 -14.965 -6.381 1.00 0.00 O ATOM 741 CB ASP A 47 4.267 -14.752 -5.653 1.00 0.00 C ATOM 742 CG ASP A 47 3.502 -15.880 -6.346 1.00 0.00 C ATOM 743 OD1 ASP A 47 3.368 -16.935 -5.746 1.00 0.00 O ATOM 744 OD2 ASP A 47 3.063 -15.672 -7.465 1.00 0.00 O ATOM 0 H ASP A 47 5.164 -13.427 -3.731 1.00 0.00 H new ATOM 0 HA ASP A 47 4.996 -16.366 -4.373 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.572 -14.090 -5.136 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.793 -14.147 -6.392 1.00 0.00 H new ATOM 749 N LEU A 48 7.612 -15.956 -4.561 1.00 0.00 N ATOM 750 CA LEU A 48 8.997 -16.045 -5.108 1.00 0.00 C ATOM 751 C LEU A 48 9.346 -17.501 -5.425 1.00 0.00 C ATOM 752 O LEU A 48 10.404 -17.986 -5.076 1.00 0.00 O ATOM 753 CB LEU A 48 9.901 -15.507 -3.997 1.00 0.00 C ATOM 754 CG LEU A 48 10.586 -14.225 -4.472 1.00 0.00 C ATOM 755 CD1 LEU A 48 11.603 -14.561 -5.564 1.00 0.00 C ATOM 756 CD2 LEU A 48 9.535 -13.266 -5.035 1.00 0.00 C ATOM 0 H LEU A 48 7.488 -16.345 -3.626 1.00 0.00 H new ATOM 0 HA LEU A 48 9.111 -15.481 -6.033 1.00 0.00 H new ATOM 0 HB2 LEU A 48 9.314 -15.307 -3.101 1.00 0.00 H new ATOM 0 HB3 LEU A 48 10.649 -16.253 -3.729 1.00 0.00 H new ATOM 0 HG LEU A 48 11.098 -13.755 -3.632 1.00 0.00 H new ATOM 0 HD11 LEU A 48 12.090 -13.646 -5.901 1.00 0.00 H new ATOM 0 HD12 LEU A 48 12.352 -15.245 -5.166 1.00 0.00 H new ATOM 0 HD13 LEU A 48 11.092 -15.031 -6.404 1.00 0.00 H new ATOM 0 HD21 LEU A 48 10.021 -12.351 -5.374 1.00 0.00 H new ATOM 0 HD22 LEU A 48 9.024 -13.738 -5.874 1.00 0.00 H new ATOM 0 HD23 LEU A 48 8.810 -13.024 -4.258 1.00 0.00 H new ATOM 768 N PHE A 49 8.465 -18.201 -6.086 1.00 0.00 N ATOM 769 CA PHE A 49 8.749 -19.624 -6.427 1.00 0.00 C ATOM 770 C PHE A 49 9.826 -19.701 -7.512 1.00 0.00 C ATOM 771 O PHE A 49 10.321 -20.762 -7.836 1.00 0.00 O ATOM 772 CB PHE A 49 7.422 -20.179 -6.947 1.00 0.00 C ATOM 773 CG PHE A 49 6.730 -20.946 -5.847 1.00 0.00 C ATOM 774 CD1 PHE A 49 5.974 -20.263 -4.887 1.00 0.00 C ATOM 775 CD2 PHE A 49 6.843 -22.340 -5.787 1.00 0.00 C ATOM 776 CE1 PHE A 49 5.332 -20.974 -3.867 1.00 0.00 C ATOM 777 CE2 PHE A 49 6.200 -23.051 -4.766 1.00 0.00 C ATOM 778 CZ PHE A 49 5.444 -22.368 -3.806 1.00 0.00 C ATOM 0 H PHE A 49 7.562 -17.850 -6.404 1.00 0.00 H new ATOM 0 HA PHE A 49 9.119 -20.189 -5.571 1.00 0.00 H new ATOM 0 HB2 PHE A 49 6.786 -19.364 -7.292 1.00 0.00 H new ATOM 0 HB3 PHE A 49 7.599 -20.830 -7.803 1.00 0.00 H new ATOM 0 HD1 PHE A 49 5.886 -19.188 -4.934 1.00 0.00 H new ATOM 0 HD2 PHE A 49 7.426 -22.867 -6.528 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.749 -20.447 -3.126 1.00 0.00 H new ATOM 0 HE2 PHE A 49 6.287 -24.126 -4.719 1.00 0.00 H new ATOM 0 HZ PHE A 49 4.948 -22.916 -3.019 1.00 0.00 H new ATOM 788 N TYR A 50 10.191 -18.582 -8.074 1.00 0.00 N ATOM 789 CA TYR A 50 11.235 -18.587 -9.138 1.00 0.00 C ATOM 790 C TYR A 50 12.624 -18.420 -8.514 1.00 0.00 C ATOM 791 O TYR A 50 12.692 -18.214 -7.314 1.00 0.00 O ATOM 792 CB TYR A 50 10.897 -17.390 -10.027 1.00 0.00 C ATOM 793 CG TYR A 50 9.649 -17.693 -10.821 1.00 0.00 C ATOM 794 CD1 TYR A 50 9.713 -18.550 -11.925 1.00 0.00 C ATOM 795 CD2 TYR A 50 8.427 -17.116 -10.450 1.00 0.00 C ATOM 796 CE1 TYR A 50 8.555 -18.832 -12.659 1.00 0.00 C ATOM 797 CE2 TYR A 50 7.270 -17.399 -11.186 1.00 0.00 C ATOM 798 CZ TYR A 50 7.334 -18.257 -12.290 1.00 0.00 C ATOM 799 OH TYR A 50 6.193 -18.535 -13.015 1.00 0.00 O ATOM 800 OXT TYR A 50 13.594 -18.499 -9.249 1.00 0.00 O ATOM 0 H TYR A 50 9.812 -17.664 -7.843 1.00 0.00 H new ATOM 0 HA TYR A 50 11.250 -19.520 -9.701 1.00 0.00 H new ATOM 0 HB2 TYR A 50 10.746 -16.500 -9.416 1.00 0.00 H new ATOM 0 HB3 TYR A 50 11.727 -17.177 -10.700 1.00 0.00 H new ATOM 0 HD1 TYR A 50 10.655 -18.994 -12.211 1.00 0.00 H new ATOM 0 HD2 TYR A 50 8.378 -16.454 -9.598 1.00 0.00 H new ATOM 0 HE1 TYR A 50 8.604 -19.494 -13.511 1.00 0.00 H new ATOM 0 HE2 TYR A 50 6.327 -16.955 -10.902 1.00 0.00 H new ATOM 0 HH TYR A 50 5.432 -18.056 -12.625 1.00 0.00 H new TER 810 TYR A 50