USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 352 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 44 SER OG : rot 180:sc= 0.609 USER MOD Set 1.2: A 47 THR OG1 : rot -82:sc= -0.592 USER MOD Set 2.1: A 35 CYS SG : rot 90:sc= 1.46 USER MOD Set 2.2: A 38 CYS SG : rot 42:sc= 0.0873 USER MOD Set 2.3: A 51 HIS : no HD1:sc= -0.105 K(o=0.9,f=-0.81) USER MOD Set 2.4: A 55 HIS : no HD1:sc= -0.543 K(o=0.9,f=-1.2) USER MOD Set 3.1: A 6 CYS SG : rot -140:sc= -0.54 USER MOD Set 3.2: A 9 CYS SG : rot 126:sc= 0.291 USER MOD Set 3.3: A 22 HIS : no HE2:sc= 0.136 X(o=-0.64,f=-0.99) USER MOD Set 3.4: A 26 HIS : no HD1:sc= -0.527 K(o=-0.64,f=-1.2) USER MOD Single : A 5 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00289) USER MOD Single : A 7 ASN : amide:sc=-0.00393 X(o=-0.0039,f=0) USER MOD Single : A 10 SER OG : rot 9:sc= 1.06 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -60:sc= 0.223 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 24 GLN : amide:sc= -2.05! K(o=-2.1!,f=-0.37) USER MOD Single : A 25 THR OG1 : rot -86:sc= 1.31 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl -176:sc= 0 (180deg=-0.0342) USER MOD Single : A 49 THR OG1 : rot 120:sc= 0.139 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot -62:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 56 N LYS A 5 -2.239 16.111 6.589 1.00 0.00 N ATOM 57 CA LYS A 5 -1.246 15.757 7.605 1.00 0.00 C ATOM 58 C LYS A 5 -0.949 14.253 7.523 1.00 0.00 C ATOM 59 O LYS A 5 -1.869 13.431 7.625 1.00 0.00 O ATOM 60 CB LYS A 5 -1.777 16.156 9.009 1.00 0.00 C ATOM 61 CG LYS A 5 -0.842 15.811 10.193 1.00 0.00 C ATOM 62 CD LYS A 5 -1.252 16.519 11.512 1.00 0.00 C ATOM 63 CE LYS A 5 -2.682 16.175 11.966 1.00 0.00 C ATOM 64 NZ LYS A 5 -2.836 14.736 12.287 1.00 0.00 N1+ ATOM 0 HA LYS A 5 -0.316 16.298 7.429 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.964 17.230 9.017 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.736 15.664 9.170 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.845 14.732 10.349 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.179 16.093 9.937 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.551 16.241 12.299 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.170 17.598 11.379 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.936 16.770 12.843 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.386 16.448 11.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.809 14.553 12.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.636 14.168 11.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.171 14.476 13.043 1.00 0.00 H new ATOM 78 N CYS A 6 0.324 13.899 7.275 1.00 0.00 N ATOM 79 CA CYS A 6 0.761 12.501 7.252 1.00 0.00 C ATOM 80 C CYS A 6 0.738 11.918 8.680 1.00 0.00 C ATOM 81 O CYS A 6 1.670 12.141 9.456 1.00 0.00 O ATOM 82 CB CYS A 6 2.176 12.366 6.642 1.00 0.00 C ATOM 83 SG CYS A 6 2.714 10.635 6.380 1.00 0.00 S ATOM 0 H CYS A 6 1.069 14.570 7.087 1.00 0.00 H new ATOM 0 HA CYS A 6 0.070 11.939 6.624 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.200 12.891 5.687 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.892 12.863 7.297 1.00 0.00 H new ATOM 0 HG CYS A 6 3.972 10.520 6.688 1.00 0.00 H new ATOM 88 N ASN A 7 -0.367 11.221 9.016 1.00 0.00 N ATOM 89 CA ASN A 7 -0.528 10.461 10.285 1.00 0.00 C ATOM 90 C ASN A 7 0.666 9.509 10.548 1.00 0.00 C ATOM 91 O ASN A 7 1.012 9.233 11.700 1.00 0.00 O ATOM 92 CB ASN A 7 -1.860 9.653 10.236 1.00 0.00 C ATOM 93 CG ASN A 7 -2.198 8.912 11.544 1.00 0.00 C ATOM 94 OD1 ASN A 7 -2.876 9.454 12.416 1.00 0.00 O ATOM 95 ND2 ASN A 7 -1.736 7.676 11.686 1.00 0.00 N ATOM 0 H ASN A 7 -1.186 11.166 8.410 1.00 0.00 H new ATOM 0 HA ASN A 7 -0.556 11.176 11.107 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.676 10.334 9.996 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.802 8.927 9.425 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.941 7.149 12.535 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.176 7.253 10.946 1.00 0.00 H new ATOM 102 N VAL A 8 1.283 9.024 9.452 1.00 0.00 N ATOM 103 CA VAL A 8 2.444 8.118 9.500 1.00 0.00 C ATOM 104 C VAL A 8 3.696 8.851 10.045 1.00 0.00 C ATOM 105 O VAL A 8 4.362 8.358 10.960 1.00 0.00 O ATOM 106 CB VAL A 8 2.763 7.501 8.085 1.00 0.00 C ATOM 107 CG1 VAL A 8 3.809 6.375 8.201 1.00 0.00 C ATOM 108 CG2 VAL A 8 1.477 7.015 7.372 1.00 0.00 C ATOM 0 H VAL A 8 0.986 9.253 8.503 1.00 0.00 H new ATOM 0 HA VAL A 8 2.184 7.304 10.176 1.00 0.00 H new ATOM 0 HB VAL A 8 3.191 8.290 7.466 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.013 5.965 7.212 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.730 6.776 8.624 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.425 5.587 8.849 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.736 6.596 6.400 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.991 6.251 7.979 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.797 7.856 7.235 1.00 0.00 H new ATOM 118 N CYS A 9 3.999 10.040 9.475 1.00 0.00 N ATOM 119 CA CYS A 9 5.138 10.869 9.937 1.00 0.00 C ATOM 120 C CYS A 9 4.635 11.855 11.016 1.00 0.00 C ATOM 121 O CYS A 9 4.613 11.511 12.204 1.00 0.00 O ATOM 122 CB CYS A 9 5.822 11.655 8.778 1.00 0.00 C ATOM 123 SG CYS A 9 6.451 10.676 7.389 1.00 0.00 S ATOM 0 H CYS A 9 3.475 10.445 8.699 1.00 0.00 H new ATOM 0 HA CYS A 9 5.892 10.198 10.348 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.105 12.377 8.388 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.652 12.224 9.197 1.00 0.00 H new ATOM 0 HG CYS A 9 5.946 11.124 6.278 1.00 0.00 H new ATOM 128 N SER A 10 4.132 13.031 10.559 1.00 0.00 N ATOM 129 CA SER A 10 3.736 14.188 11.406 1.00 0.00 C ATOM 130 C SER A 10 3.322 15.371 10.505 1.00 0.00 C ATOM 131 O SER A 10 2.256 15.954 10.685 1.00 0.00 O ATOM 132 CB SER A 10 4.878 14.695 12.355 1.00 0.00 C ATOM 133 OG SER A 10 5.220 13.772 13.375 1.00 0.00 O ATOM 0 H SER A 10 3.987 13.206 9.565 1.00 0.00 H new ATOM 0 HA SER A 10 2.913 13.835 12.027 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.765 14.911 11.759 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.567 15.633 12.815 1.00 0.00 H new ATOM 0 HG SER A 10 4.773 12.917 13.206 1.00 0.00 H new ATOM 139 N ARG A 11 4.198 15.717 9.535 1.00 0.00 N ATOM 140 CA ARG A 11 4.149 16.986 8.807 1.00 0.00 C ATOM 141 C ARG A 11 3.182 16.903 7.590 1.00 0.00 C ATOM 142 O ARG A 11 2.556 15.865 7.355 1.00 0.00 O ATOM 143 CB ARG A 11 5.628 17.323 8.430 1.00 0.00 C ATOM 144 CG ARG A 11 5.914 18.745 7.939 1.00 0.00 C ATOM 145 CD ARG A 11 5.518 19.839 8.955 1.00 0.00 C ATOM 146 NE ARG A 11 6.325 19.802 10.196 1.00 0.00 N ATOM 147 CZ ARG A 11 6.131 20.601 11.265 1.00 0.00 C ATOM 148 NH1 ARG A 11 5.119 21.463 11.310 1.00 0.00 N1+ ATOM 149 NH2 ARG A 11 6.968 20.529 12.290 1.00 0.00 N ATOM 0 H ARG A 11 4.963 15.111 9.239 1.00 0.00 H new ATOM 0 HA ARG A 11 3.737 17.795 9.411 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.252 17.135 9.304 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.947 16.626 7.655 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.977 18.836 7.714 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.375 18.914 7.007 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.628 20.817 8.487 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.465 19.724 9.211 1.00 0.00 H new ATOM 0 HE ARG A 11 7.084 19.122 10.246 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.470 21.529 10.526 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.992 22.058 12.129 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.749 19.874 12.265 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.831 21.129 13.104 1.00 0.00 H new ATOM 163 N THR A 12 3.105 17.994 6.808 1.00 0.00 N ATOM 164 CA THR A 12 2.106 18.209 5.760 1.00 0.00 C ATOM 165 C THR A 12 2.818 18.598 4.453 1.00 0.00 C ATOM 166 O THR A 12 3.956 19.099 4.475 1.00 0.00 O ATOM 167 CB THR A 12 1.098 19.352 6.166 1.00 0.00 C ATOM 168 OG1 THR A 12 0.109 19.544 5.146 1.00 0.00 O ATOM 169 CG2 THR A 12 1.808 20.689 6.420 1.00 0.00 C ATOM 0 H THR A 12 3.759 18.772 6.895 1.00 0.00 H new ATOM 0 HA THR A 12 1.543 17.286 5.622 1.00 0.00 H new ATOM 0 HB THR A 12 0.623 19.029 7.092 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.507 20.256 5.418 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.073 21.445 6.696 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.528 20.570 7.229 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.328 21.003 5.515 1.00 0.00 H new ATOM 177 N PHE A 13 2.155 18.358 3.315 1.00 0.00 N ATOM 178 CA PHE A 13 2.653 18.770 1.986 1.00 0.00 C ATOM 179 C PHE A 13 1.788 19.937 1.480 1.00 0.00 C ATOM 180 O PHE A 13 0.561 19.906 1.638 1.00 0.00 O ATOM 181 CB PHE A 13 2.624 17.577 0.980 1.00 0.00 C ATOM 182 CG PHE A 13 3.584 17.730 -0.220 1.00 0.00 C ATOM 183 CD1 PHE A 13 3.297 18.590 -1.279 1.00 0.00 C ATOM 184 CD2 PHE A 13 4.783 17.016 -0.275 1.00 0.00 C ATOM 185 CE1 PHE A 13 4.166 18.731 -2.345 1.00 0.00 C ATOM 186 CE2 PHE A 13 5.655 17.152 -1.344 1.00 0.00 C ATOM 187 CZ PHE A 13 5.344 18.012 -2.377 1.00 0.00 C ATOM 0 H PHE A 13 1.258 17.873 3.284 1.00 0.00 H new ATOM 0 HA PHE A 13 3.691 19.092 2.070 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.874 16.661 1.515 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.608 17.460 0.604 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.378 19.157 -1.266 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.036 16.344 0.532 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.923 19.404 -3.154 1.00 0.00 H new ATOM 0 HE2 PHE A 13 6.575 16.587 -1.368 1.00 0.00 H new ATOM 0 HZ PHE A 13 6.022 18.123 -3.210 1.00 0.00 H new ATOM 197 N PHE A 14 2.443 20.945 0.871 1.00 0.00 N ATOM 198 CA PHE A 14 1.800 22.157 0.297 1.00 0.00 C ATOM 199 C PHE A 14 0.563 21.844 -0.580 1.00 0.00 C ATOM 200 O PHE A 14 -0.413 22.601 -0.581 1.00 0.00 O ATOM 201 CB PHE A 14 2.844 22.943 -0.537 1.00 0.00 C ATOM 202 CG PHE A 14 4.043 23.447 0.280 1.00 0.00 C ATOM 203 CD1 PHE A 14 3.989 24.672 0.942 1.00 0.00 C ATOM 204 CD2 PHE A 14 5.217 22.692 0.387 1.00 0.00 C ATOM 205 CE1 PHE A 14 5.066 25.129 1.681 1.00 0.00 C ATOM 206 CE2 PHE A 14 6.290 23.152 1.129 1.00 0.00 C ATOM 207 CZ PHE A 14 6.216 24.371 1.774 1.00 0.00 C ATOM 0 H PHE A 14 3.457 20.945 0.759 1.00 0.00 H new ATOM 0 HA PHE A 14 1.442 22.753 1.136 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.208 22.303 -1.341 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.352 23.795 -1.006 1.00 0.00 H new ATOM 0 HD1 PHE A 14 3.094 25.273 0.877 1.00 0.00 H new ATOM 0 HD2 PHE A 14 5.286 21.739 -0.116 1.00 0.00 H new ATOM 0 HE1 PHE A 14 5.007 26.082 2.187 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.188 22.556 1.204 1.00 0.00 H new ATOM 0 HZ PHE A 14 7.056 24.730 2.350 1.00 0.00 H new ATOM 217 N SER A 15 0.619 20.738 -1.326 1.00 0.00 N ATOM 218 CA SER A 15 -0.504 20.248 -2.136 1.00 0.00 C ATOM 219 C SER A 15 -1.095 18.974 -1.500 1.00 0.00 C ATOM 220 O SER A 15 -0.352 18.139 -0.960 1.00 0.00 O ATOM 221 CB SER A 15 -0.034 19.973 -3.582 1.00 0.00 C ATOM 222 OG SER A 15 1.059 19.063 -3.621 1.00 0.00 O ATOM 0 H SER A 15 1.451 20.151 -1.387 1.00 0.00 H new ATOM 0 HA SER A 15 -1.283 21.010 -2.168 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.863 19.569 -4.163 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.258 20.911 -4.053 1.00 0.00 H new ATOM 0 HG SER A 15 1.812 19.435 -3.117 1.00 0.00 H new ATOM 228 N GLU A 16 -2.437 18.854 -1.544 1.00 0.00 N ATOM 229 CA GLU A 16 -3.173 17.632 -1.161 1.00 0.00 C ATOM 230 C GLU A 16 -2.675 16.421 -1.975 1.00 0.00 C ATOM 231 O GLU A 16 -2.390 15.361 -1.408 1.00 0.00 O ATOM 232 CB GLU A 16 -4.687 17.860 -1.385 1.00 0.00 C ATOM 233 CG GLU A 16 -5.576 16.635 -1.101 1.00 0.00 C ATOM 234 CD GLU A 16 -7.069 16.908 -1.325 1.00 0.00 C ATOM 235 OE1 GLU A 16 -7.491 16.985 -2.498 1.00 0.00 O1- ATOM 236 OE2 GLU A 16 -7.820 17.084 -0.344 1.00 0.00 O ATOM 0 H GLU A 16 -3.047 19.612 -1.850 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.995 17.418 -0.107 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -5.014 18.683 -0.749 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.844 18.173 -2.417 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.264 15.811 -1.742 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.422 16.313 -0.071 1.00 0.00 H new ATOM 243 N ASN A 17 -2.542 16.634 -3.303 1.00 0.00 N ATOM 244 CA ASN A 17 -2.007 15.643 -4.269 1.00 0.00 C ATOM 245 C ASN A 17 -0.599 15.163 -3.868 1.00 0.00 C ATOM 246 O ASN A 17 -0.243 14.009 -4.100 1.00 0.00 O ATOM 247 CB ASN A 17 -1.943 16.281 -5.692 1.00 0.00 C ATOM 248 CG ASN A 17 -3.313 16.549 -6.323 1.00 0.00 C ATOM 249 OD1 ASN A 17 -4.331 16.591 -5.643 1.00 0.00 O ATOM 250 ND2 ASN A 17 -3.345 16.764 -7.631 1.00 0.00 N ATOM 0 H ASN A 17 -2.808 17.515 -3.744 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.676 14.782 -4.269 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.393 17.220 -5.632 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.376 15.621 -6.349 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.231 16.970 -8.092 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.484 16.724 -8.176 1.00 0.00 H new ATOM 257 N GLY A 18 0.172 16.083 -3.263 1.00 0.00 N ATOM 258 CA GLY A 18 1.550 15.828 -2.880 1.00 0.00 C ATOM 259 C GLY A 18 1.648 14.952 -1.642 1.00 0.00 C ATOM 260 O GLY A 18 2.516 14.082 -1.582 1.00 0.00 O ATOM 0 H GLY A 18 -0.153 17.021 -3.031 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.072 15.346 -3.707 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.055 16.776 -2.694 1.00 0.00 H new ATOM 264 N LEU A 19 0.774 15.192 -0.636 1.00 0.00 N ATOM 265 CA LEU A 19 0.722 14.358 0.585 1.00 0.00 C ATOM 266 C LEU A 19 0.274 12.935 0.218 1.00 0.00 C ATOM 267 O LEU A 19 0.830 11.970 0.720 1.00 0.00 O ATOM 268 CB LEU A 19 -0.202 15.012 1.666 1.00 0.00 C ATOM 269 CG LEU A 19 -0.037 14.520 3.159 1.00 0.00 C ATOM 270 CD1 LEU A 19 -0.639 13.118 3.433 1.00 0.00 C ATOM 271 CD2 LEU A 19 1.439 14.601 3.609 1.00 0.00 C ATOM 0 H LEU A 19 0.097 15.955 -0.647 1.00 0.00 H new ATOM 0 HA LEU A 19 1.718 14.293 1.024 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.034 16.089 1.646 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.237 14.846 1.369 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.626 15.208 3.766 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.485 12.854 4.479 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.707 13.132 3.216 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.149 12.381 2.797 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.525 14.257 4.640 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.051 13.971 2.964 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.784 15.633 3.541 1.00 0.00 H new ATOM 283 N ARG A 20 -0.761 12.853 -0.633 1.00 0.00 N ATOM 284 CA ARG A 20 -1.241 11.578 -1.226 1.00 0.00 C ATOM 285 C ARG A 20 -0.091 10.809 -1.917 1.00 0.00 C ATOM 286 O ARG A 20 0.079 9.608 -1.704 1.00 0.00 O ATOM 287 CB ARG A 20 -2.369 11.849 -2.235 1.00 0.00 C ATOM 288 CG ARG A 20 -3.642 12.451 -1.613 1.00 0.00 C ATOM 289 CD ARG A 20 -4.755 12.583 -2.642 1.00 0.00 C ATOM 290 NE ARG A 20 -5.978 13.191 -2.085 1.00 0.00 N ATOM 291 CZ ARG A 20 -7.135 13.327 -2.748 1.00 0.00 C ATOM 292 NH1 ARG A 20 -7.242 12.933 -4.010 1.00 0.00 N1+ ATOM 293 NH2 ARG A 20 -8.184 13.861 -2.148 1.00 0.00 N ATOM 0 H ARG A 20 -1.296 13.667 -0.935 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.625 10.959 -0.415 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.998 12.527 -3.004 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.628 10.914 -2.732 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.979 11.821 -0.789 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.415 13.431 -1.193 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.402 13.188 -3.477 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.994 11.597 -3.041 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.941 13.533 -1.125 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.439 12.522 -4.486 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.127 13.041 -4.505 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.114 14.171 -1.179 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.064 13.964 -2.654 1.00 0.00 H new ATOM 307 N GLU A 21 0.694 11.548 -2.721 1.00 0.00 N ATOM 308 CA GLU A 21 1.839 11.014 -3.483 1.00 0.00 C ATOM 309 C GLU A 21 2.946 10.500 -2.527 1.00 0.00 C ATOM 310 O GLU A 21 3.573 9.466 -2.775 1.00 0.00 O ATOM 311 CB GLU A 21 2.383 12.118 -4.428 1.00 0.00 C ATOM 312 CG GLU A 21 3.558 11.705 -5.336 1.00 0.00 C ATOM 313 CD GLU A 21 4.070 12.869 -6.201 1.00 0.00 C ATOM 314 OE1 GLU A 21 4.790 13.745 -5.666 1.00 0.00 O1- ATOM 315 OE2 GLU A 21 3.733 12.940 -7.405 1.00 0.00 O ATOM 0 H GLU A 21 0.549 12.548 -2.862 1.00 0.00 H new ATOM 0 HA GLU A 21 1.509 10.166 -4.082 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.565 12.465 -5.060 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.699 12.966 -3.821 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.374 11.328 -4.720 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.243 10.887 -5.983 1.00 0.00 H new ATOM 322 N HIS A 22 3.135 11.244 -1.430 1.00 0.00 N ATOM 323 CA HIS A 22 4.093 10.928 -0.354 1.00 0.00 C ATOM 324 C HIS A 22 3.623 9.698 0.469 1.00 0.00 C ATOM 325 O HIS A 22 4.438 8.914 0.944 1.00 0.00 O ATOM 326 CB HIS A 22 4.257 12.207 0.536 1.00 0.00 C ATOM 327 CG HIS A 22 4.893 12.004 1.886 1.00 0.00 C ATOM 328 ND1 HIS A 22 6.243 11.924 2.105 1.00 0.00 N ATOM 329 CD2 HIS A 22 4.312 11.824 3.097 1.00 0.00 C ATOM 330 CE1 HIS A 22 6.430 11.698 3.412 1.00 0.00 C ATOM 331 NE2 HIS A 22 5.279 11.614 4.066 1.00 0.00 N ATOM 0 H HIS A 22 2.615 12.104 -1.258 1.00 0.00 H new ATOM 0 HA HIS A 22 5.061 10.656 -0.775 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.852 12.934 -0.017 1.00 0.00 H new ATOM 0 HB3 HIS A 22 3.272 12.649 0.685 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.974 12.019 1.400 1.00 0.00 H new ATOM 0 HD2 HIS A 22 3.248 11.842 3.280 1.00 0.00 H new ATOM 0 HE1 HIS A 22 7.400 11.597 3.877 1.00 0.00 H new ATOM 339 N LEU A 23 2.303 9.571 0.640 1.00 0.00 N ATOM 340 CA LEU A 23 1.650 8.493 1.405 1.00 0.00 C ATOM 341 C LEU A 23 1.863 7.114 0.739 1.00 0.00 C ATOM 342 O LEU A 23 2.016 6.101 1.439 1.00 0.00 O ATOM 343 CB LEU A 23 0.138 8.854 1.540 1.00 0.00 C ATOM 344 CG LEU A 23 -0.674 8.215 2.718 1.00 0.00 C ATOM 345 CD1 LEU A 23 -1.969 9.016 2.966 1.00 0.00 C ATOM 346 CD2 LEU A 23 -1.007 6.725 2.475 1.00 0.00 C ATOM 0 H LEU A 23 1.637 10.232 0.240 1.00 0.00 H new ATOM 0 HA LEU A 23 2.096 8.412 2.396 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.061 9.937 1.632 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.355 8.578 0.608 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.039 8.259 3.603 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.525 8.563 3.787 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.717 10.045 3.223 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.581 9.007 2.064 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.570 6.335 3.323 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.604 6.629 1.568 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.082 6.159 2.362 1.00 0.00 H new ATOM 358 N GLN A 24 1.906 7.104 -0.616 1.00 0.00 N ATOM 359 CA GLN A 24 2.080 5.876 -1.429 1.00 0.00 C ATOM 360 C GLN A 24 3.368 5.102 -1.064 1.00 0.00 C ATOM 361 O GLN A 24 3.442 3.890 -1.279 1.00 0.00 O ATOM 362 CB GLN A 24 2.127 6.217 -2.945 1.00 0.00 C ATOM 363 CG GLN A 24 0.953 7.065 -3.460 1.00 0.00 C ATOM 364 CD GLN A 24 0.991 7.264 -4.976 1.00 0.00 C ATOM 365 OE1 GLN A 24 0.363 6.522 -5.728 1.00 0.00 O ATOM 366 NE2 GLN A 24 1.757 8.240 -5.441 1.00 0.00 N ATOM 0 H GLN A 24 1.821 7.951 -1.177 1.00 0.00 H new ATOM 0 HA GLN A 24 1.219 5.245 -1.209 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.056 6.747 -3.154 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.157 5.285 -3.510 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.014 6.585 -3.184 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.970 8.038 -2.969 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.267 8.841 -4.793 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.837 8.391 -6.447 1.00 0.00 H new ATOM 375 N THR A 25 4.362 5.826 -0.508 1.00 0.00 N ATOM 376 CA THR A 25 5.702 5.297 -0.236 1.00 0.00 C ATOM 377 C THR A 25 5.708 4.432 1.036 1.00 0.00 C ATOM 378 O THR A 25 6.540 3.529 1.176 1.00 0.00 O ATOM 379 CB THR A 25 6.742 6.460 -0.078 1.00 0.00 C ATOM 380 OG1 THR A 25 6.508 7.177 1.146 1.00 0.00 O ATOM 381 CG2 THR A 25 6.682 7.443 -1.266 1.00 0.00 C ATOM 0 H THR A 25 4.249 6.802 -0.235 1.00 0.00 H new ATOM 0 HA THR A 25 5.985 4.678 -1.087 1.00 0.00 H new ATOM 0 HB THR A 25 7.734 6.008 -0.056 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.831 7.869 0.995 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.417 8.235 -1.121 1.00 0.00 H new ATOM 0 HG22 THR A 25 6.901 6.910 -2.191 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.685 7.880 -1.327 1.00 0.00 H new ATOM 389 N HIS A 26 4.756 4.711 1.951 1.00 0.00 N ATOM 390 CA HIS A 26 4.723 4.102 3.290 1.00 0.00 C ATOM 391 C HIS A 26 4.177 2.673 3.266 1.00 0.00 C ATOM 392 O HIS A 26 4.526 1.859 4.130 1.00 0.00 O ATOM 393 CB HIS A 26 3.893 4.968 4.255 1.00 0.00 C ATOM 394 CG HIS A 26 4.572 6.241 4.637 1.00 0.00 C ATOM 395 ND1 HIS A 26 5.797 6.268 5.261 1.00 0.00 N ATOM 396 CD2 HIS A 26 4.188 7.538 4.506 1.00 0.00 C ATOM 397 CE1 HIS A 26 6.108 7.539 5.496 1.00 0.00 C ATOM 398 NE2 HIS A 26 5.167 8.352 5.065 1.00 0.00 N ATOM 0 H HIS A 26 3.992 5.364 1.779 1.00 0.00 H new ATOM 0 HA HIS A 26 5.753 4.052 3.643 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.935 5.200 3.791 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.680 4.393 5.156 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.274 7.880 4.044 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.018 7.863 5.979 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.158 9.370 5.128 1.00 0.00 H new ATOM 501 N TYR A 33 1.152 -5.879 -5.049 1.00 0.00 N ATOM 502 CA TYR A 33 -0.152 -6.546 -5.205 1.00 0.00 C ATOM 503 C TYR A 33 -0.712 -6.946 -3.832 1.00 0.00 C ATOM 504 O TYR A 33 0.002 -7.525 -2.998 1.00 0.00 O ATOM 505 CB TYR A 33 0.000 -7.768 -6.155 1.00 0.00 C ATOM 506 CG TYR A 33 0.395 -7.352 -7.589 1.00 0.00 C ATOM 507 CD1 TYR A 33 1.732 -7.104 -7.929 1.00 0.00 C ATOM 508 CD2 TYR A 33 -0.564 -7.165 -8.585 1.00 0.00 C ATOM 509 CE1 TYR A 33 2.089 -6.694 -9.196 1.00 0.00 C ATOM 510 CE2 TYR A 33 -0.206 -6.762 -9.860 1.00 0.00 C ATOM 511 CZ TYR A 33 1.119 -6.526 -10.156 1.00 0.00 C ATOM 512 OH TYR A 33 1.476 -6.121 -11.425 1.00 0.00 O ATOM 0 HA TYR A 33 -0.868 -5.859 -5.656 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.755 -8.445 -5.755 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.939 -8.320 -6.185 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.500 -7.237 -7.181 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.605 -7.338 -8.357 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.126 -6.506 -9.433 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.962 -6.633 -10.620 1.00 0.00 H new ATOM 0 HH TYR A 33 0.674 -6.051 -11.984 1.00 0.00 H new ATOM 522 N MET A 34 -2.000 -6.632 -3.619 1.00 0.00 N ATOM 523 CA MET A 34 -2.684 -6.792 -2.323 1.00 0.00 C ATOM 524 C MET A 34 -3.761 -7.886 -2.443 1.00 0.00 C ATOM 525 O MET A 34 -4.435 -7.994 -3.477 1.00 0.00 O ATOM 526 CB MET A 34 -3.302 -5.421 -1.906 1.00 0.00 C ATOM 527 CG MET A 34 -3.865 -5.336 -0.477 1.00 0.00 C ATOM 528 SD MET A 34 -4.390 -3.649 -0.065 1.00 0.00 S ATOM 529 CE MET A 34 -4.942 -3.801 1.636 1.00 0.00 C ATOM 0 H MET A 34 -2.604 -6.255 -4.350 1.00 0.00 H new ATOM 0 HA MET A 34 -1.978 -7.101 -1.552 1.00 0.00 H new ATOM 0 HB2 MET A 34 -2.538 -4.652 -2.019 1.00 0.00 H new ATOM 0 HB3 MET A 34 -4.103 -5.180 -2.605 1.00 0.00 H new ATOM 0 HG2 MET A 34 -4.712 -6.015 -0.378 1.00 0.00 H new ATOM 0 HG3 MET A 34 -3.107 -5.665 0.234 1.00 0.00 H new ATOM 0 HE1 MET A 34 -5.352 -2.848 1.972 1.00 0.00 H new ATOM 0 HE2 MET A 34 -5.711 -4.570 1.701 1.00 0.00 H new ATOM 0 HE3 MET A 34 -4.099 -4.077 2.269 1.00 0.00 H new ATOM 539 N CYS A 35 -3.898 -8.700 -1.387 1.00 0.00 N ATOM 540 CA CYS A 35 -4.849 -9.828 -1.335 1.00 0.00 C ATOM 541 C CYS A 35 -6.321 -9.365 -1.484 1.00 0.00 C ATOM 542 O CYS A 35 -6.714 -8.378 -0.861 1.00 0.00 O ATOM 543 CB CYS A 35 -4.674 -10.576 -0.004 1.00 0.00 C ATOM 544 SG CYS A 35 -6.052 -11.684 0.447 1.00 0.00 S ATOM 0 H CYS A 35 -3.348 -8.596 -0.534 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.630 -10.487 -2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.757 -11.163 -0.053 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.542 -9.843 0.792 1.00 0.00 H new ATOM 0 HG CYS A 35 -5.832 -12.870 -0.038 1.00 0.00 H new ATOM 549 N PRO A 36 -7.145 -10.060 -2.333 1.00 0.00 N ATOM 550 CA PRO A 36 -8.603 -9.795 -2.432 1.00 0.00 C ATOM 551 C PRO A 36 -9.352 -10.079 -1.109 1.00 0.00 C ATOM 552 O PRO A 36 -10.145 -9.245 -0.656 1.00 0.00 O ATOM 553 CB PRO A 36 -9.080 -10.743 -3.576 1.00 0.00 C ATOM 554 CG PRO A 36 -7.829 -11.055 -4.341 1.00 0.00 C ATOM 555 CD PRO A 36 -6.723 -11.101 -3.315 1.00 0.00 C ATOM 0 HA PRO A 36 -8.811 -8.745 -2.637 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.539 -11.648 -3.178 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.824 -10.260 -4.209 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -7.917 -12.007 -4.864 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.631 -10.294 -5.096 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -6.640 -12.084 -2.852 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -5.752 -10.873 -3.755 1.00 0.00 H new ATOM 563 N ILE A 37 -9.082 -11.248 -0.491 1.00 0.00 N ATOM 564 CA ILE A 37 -9.880 -11.745 0.643 1.00 0.00 C ATOM 565 C ILE A 37 -9.533 -11.047 1.987 1.00 0.00 C ATOM 566 O ILE A 37 -10.427 -10.511 2.654 1.00 0.00 O ATOM 567 CB ILE A 37 -9.686 -13.304 0.779 1.00 0.00 C ATOM 568 CG1 ILE A 37 -9.963 -14.021 -0.593 1.00 0.00 C ATOM 569 CG2 ILE A 37 -10.589 -13.887 1.898 1.00 0.00 C ATOM 570 CD1 ILE A 37 -9.670 -15.514 -0.601 1.00 0.00 C ATOM 0 H ILE A 37 -8.315 -11.864 -0.761 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.922 -11.508 0.430 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.649 -13.489 1.059 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -11.008 -13.868 -0.863 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.361 -13.542 -1.366 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.433 -14.964 1.968 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -10.335 -13.421 2.850 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.634 -13.686 1.663 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.890 -15.923 -1.587 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.619 -15.680 -0.366 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.291 -16.011 0.145 1.00 0.00 H new ATOM 582 N CYS A 38 -8.241 -11.051 2.390 1.00 0.00 N ATOM 583 CA CYS A 38 -7.810 -10.398 3.651 1.00 0.00 C ATOM 584 C CYS A 38 -6.696 -9.328 3.498 1.00 0.00 C ATOM 585 O CYS A 38 -6.181 -8.834 4.497 1.00 0.00 O ATOM 586 CB CYS A 38 -7.472 -11.475 4.717 1.00 0.00 C ATOM 587 SG CYS A 38 -6.328 -12.860 4.293 1.00 0.00 S ATOM 0 H CYS A 38 -7.485 -11.494 1.868 1.00 0.00 H new ATOM 0 HA CYS A 38 -8.661 -9.811 3.996 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.051 -10.958 5.579 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.414 -11.919 5.040 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.332 -12.402 3.594 1.00 0.00 H new ATOM 592 N GLY A 39 -6.339 -8.976 2.247 1.00 0.00 N ATOM 593 CA GLY A 39 -5.556 -7.760 1.921 1.00 0.00 C ATOM 594 C GLY A 39 -4.144 -7.644 2.494 1.00 0.00 C ATOM 595 O GLY A 39 -3.702 -6.552 2.837 1.00 0.00 O ATOM 0 H GLY A 39 -6.586 -9.529 1.426 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.483 -7.690 0.836 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -6.126 -6.895 2.259 1.00 0.00 H new ATOM 599 N GLU A 40 -3.465 -8.784 2.607 1.00 0.00 N ATOM 600 CA GLU A 40 -2.013 -8.869 2.837 1.00 0.00 C ATOM 601 C GLU A 40 -1.233 -8.180 1.710 1.00 0.00 C ATOM 602 O GLU A 40 -1.597 -8.286 0.528 1.00 0.00 O ATOM 603 CB GLU A 40 -1.550 -10.348 2.959 1.00 0.00 C ATOM 604 CG GLU A 40 -2.022 -11.104 4.215 1.00 0.00 C ATOM 605 CD GLU A 40 -3.540 -11.199 4.357 1.00 0.00 C ATOM 606 OE1 GLU A 40 -4.209 -11.479 3.333 1.00 0.00 O1- ATOM 607 OE2 GLU A 40 -4.074 -10.957 5.467 1.00 0.00 O ATOM 0 H GLU A 40 -3.913 -9.698 2.541 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.805 -8.355 3.776 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -1.899 -10.890 2.080 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.460 -10.370 2.935 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.607 -12.112 4.196 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.616 -10.609 5.097 1.00 0.00 H new ATOM 614 N ARG A 41 -0.157 -7.496 2.095 1.00 0.00 N ATOM 615 CA ARG A 41 0.718 -6.767 1.181 1.00 0.00 C ATOM 616 C ARG A 41 1.851 -7.679 0.701 1.00 0.00 C ATOM 617 O ARG A 41 2.525 -8.331 1.511 1.00 0.00 O ATOM 618 CB ARG A 41 1.281 -5.499 1.886 1.00 0.00 C ATOM 619 CG ARG A 41 2.038 -5.756 3.210 1.00 0.00 C ATOM 620 CD ARG A 41 2.539 -4.470 3.886 1.00 0.00 C ATOM 621 NE ARG A 41 3.573 -3.773 3.093 1.00 0.00 N ATOM 622 CZ ARG A 41 4.451 -2.885 3.591 1.00 0.00 C ATOM 623 NH1 ARG A 41 4.434 -2.562 4.883 1.00 0.00 N1+ ATOM 624 NH2 ARG A 41 5.353 -2.333 2.797 1.00 0.00 N ATOM 0 H ARG A 41 0.136 -7.432 3.070 1.00 0.00 H new ATOM 0 HA ARG A 41 0.146 -6.448 0.309 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.953 -4.989 1.196 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.454 -4.818 2.087 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.381 -6.287 3.898 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.888 -6.409 3.013 1.00 0.00 H new ATOM 0 HD2 ARG A 41 1.696 -3.798 4.047 1.00 0.00 H new ATOM 0 HD3 ARG A 41 2.944 -4.715 4.868 1.00 0.00 H new ATOM 0 HE ARG A 41 3.624 -3.981 2.096 1.00 0.00 H new ATOM 0 HH11 ARG A 41 3.750 -2.990 5.507 1.00 0.00 H new ATOM 0 HH12 ARG A 41 5.105 -1.887 5.249 1.00 0.00 H new ATOM 0 HH21 ARG A 41 5.382 -2.581 1.808 1.00 0.00 H new ATOM 0 HH22 ARG A 41 6.020 -1.659 3.174 1.00 0.00 H new ATOM 638 N PHE A 42 2.032 -7.759 -0.621 1.00 0.00 N ATOM 639 CA PHE A 42 3.146 -8.497 -1.244 1.00 0.00 C ATOM 640 C PHE A 42 3.733 -7.656 -2.388 1.00 0.00 C ATOM 641 O PHE A 42 2.977 -7.030 -3.126 1.00 0.00 O ATOM 642 CB PHE A 42 2.682 -9.888 -1.753 1.00 0.00 C ATOM 643 CG PHE A 42 2.364 -10.878 -0.626 1.00 0.00 C ATOM 644 CD1 PHE A 42 3.383 -11.619 -0.019 1.00 0.00 C ATOM 645 CD2 PHE A 42 1.065 -11.047 -0.153 1.00 0.00 C ATOM 646 CE1 PHE A 42 3.104 -12.499 1.011 1.00 0.00 C ATOM 647 CE2 PHE A 42 0.794 -11.921 0.876 1.00 0.00 C ATOM 648 CZ PHE A 42 1.811 -12.646 1.458 1.00 0.00 C ATOM 0 H PHE A 42 1.410 -7.313 -1.296 1.00 0.00 H new ATOM 0 HA PHE A 42 3.920 -8.672 -0.496 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.796 -9.761 -2.375 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.460 -10.311 -2.389 1.00 0.00 H new ATOM 0 HD1 PHE A 42 4.401 -11.503 -0.359 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.259 -10.484 -0.600 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.901 -13.070 1.464 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -0.220 -12.039 1.228 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.593 -13.330 2.265 1.00 0.00 H new ATOM 658 N PRO A 43 5.096 -7.648 -2.568 1.00 0.00 N ATOM 659 CA PRO A 43 5.781 -6.774 -3.557 1.00 0.00 C ATOM 660 C PRO A 43 5.535 -7.178 -5.029 1.00 0.00 C ATOM 661 O PRO A 43 5.834 -6.393 -5.939 1.00 0.00 O ATOM 662 CB PRO A 43 7.275 -6.945 -3.185 1.00 0.00 C ATOM 663 CG PRO A 43 7.354 -8.324 -2.618 1.00 0.00 C ATOM 664 CD PRO A 43 6.078 -8.497 -1.836 1.00 0.00 C ATOM 0 HA PRO A 43 5.413 -5.749 -3.507 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.918 -6.836 -4.058 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.593 -6.197 -2.459 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.438 -9.071 -3.407 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.228 -8.438 -1.977 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.763 -9.540 -1.809 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.195 -8.173 -0.802 1.00 0.00 H new ATOM 672 N SER A 44 4.984 -8.386 -5.261 1.00 0.00 N ATOM 673 CA SER A 44 4.852 -8.950 -6.616 1.00 0.00 C ATOM 674 C SER A 44 3.610 -9.836 -6.733 1.00 0.00 C ATOM 675 O SER A 44 3.008 -10.240 -5.727 1.00 0.00 O ATOM 676 CB SER A 44 6.120 -9.756 -6.982 1.00 0.00 C ATOM 677 OG SER A 44 6.374 -10.800 -6.048 1.00 0.00 O ATOM 0 H SER A 44 4.622 -8.991 -4.523 1.00 0.00 H new ATOM 0 HA SER A 44 4.739 -8.122 -7.316 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.005 -10.181 -7.979 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.978 -9.085 -7.019 1.00 0.00 H new ATOM 0 HG SER A 44 7.182 -11.287 -6.314 1.00 0.00 H new ATOM 683 N LEU A 45 3.272 -10.160 -7.996 1.00 0.00 N ATOM 684 CA LEU A 45 2.139 -11.046 -8.365 1.00 0.00 C ATOM 685 C LEU A 45 2.688 -12.493 -8.458 1.00 0.00 C ATOM 686 O LEU A 45 2.381 -13.253 -9.383 1.00 0.00 O ATOM 687 CB LEU A 45 1.526 -10.560 -9.731 1.00 0.00 C ATOM 688 CG LEU A 45 -0.018 -10.757 -9.969 1.00 0.00 C ATOM 689 CD1 LEU A 45 -0.432 -10.224 -11.361 1.00 0.00 C ATOM 690 CD2 LEU A 45 -0.476 -12.222 -9.788 1.00 0.00 C ATOM 0 H LEU A 45 3.784 -9.810 -8.806 1.00 0.00 H new ATOM 0 HA LEU A 45 1.342 -11.016 -7.622 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.745 -9.497 -9.834 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.054 -11.074 -10.534 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.525 -10.175 -9.200 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.503 -10.371 -11.503 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.199 -9.161 -11.428 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.114 -10.764 -12.135 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.549 -12.292 -9.965 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.052 -12.859 -10.498 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.254 -12.550 -8.772 1.00 0.00 H new ATOM 702 N LEU A 46 3.525 -12.850 -7.481 1.00 0.00 N ATOM 703 CA LEU A 46 4.177 -14.158 -7.398 1.00 0.00 C ATOM 704 C LEU A 46 4.127 -14.559 -5.927 1.00 0.00 C ATOM 705 O LEU A 46 3.581 -15.596 -5.581 1.00 0.00 O ATOM 706 CB LEU A 46 5.656 -14.144 -7.917 1.00 0.00 C ATOM 707 CG LEU A 46 5.885 -13.827 -9.450 1.00 0.00 C ATOM 708 CD1 LEU A 46 5.863 -12.311 -9.762 1.00 0.00 C ATOM 709 CD2 LEU A 46 7.193 -14.461 -9.975 1.00 0.00 C ATOM 0 H LEU A 46 3.773 -12.227 -6.712 1.00 0.00 H new ATOM 0 HA LEU A 46 3.659 -14.870 -8.040 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.211 -13.409 -7.334 1.00 0.00 H new ATOM 0 HB3 LEU A 46 6.097 -15.118 -7.705 1.00 0.00 H new ATOM 0 HG LEU A 46 5.043 -14.279 -9.974 1.00 0.00 H new ATOM 0 HD11 LEU A 46 6.026 -12.157 -10.829 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.896 -11.895 -9.478 1.00 0.00 H new ATOM 0 HD13 LEU A 46 6.652 -11.812 -9.199 1.00 0.00 H new ATOM 0 HD21 LEU A 46 7.315 -14.221 -11.031 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.040 -14.067 -9.413 1.00 0.00 H new ATOM 0 HD23 LEU A 46 7.148 -15.543 -9.852 1.00 0.00 H new ATOM 721 N THR A 47 4.652 -13.668 -5.069 1.00 0.00 N ATOM 722 CA THR A 47 4.513 -13.764 -3.606 1.00 0.00 C ATOM 723 C THR A 47 3.024 -13.719 -3.183 1.00 0.00 C ATOM 724 O THR A 47 2.609 -14.429 -2.254 1.00 0.00 O ATOM 725 CB THR A 47 5.326 -12.617 -2.916 1.00 0.00 C ATOM 726 OG1 THR A 47 5.009 -11.350 -3.533 1.00 0.00 O ATOM 727 CG2 THR A 47 6.845 -12.845 -3.001 1.00 0.00 C ATOM 0 H THR A 47 5.188 -12.855 -5.373 1.00 0.00 H new ATOM 0 HA THR A 47 4.917 -14.723 -3.282 1.00 0.00 H new ATOM 0 HB THR A 47 5.042 -12.613 -1.864 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.539 -11.243 -4.350 1.00 0.00 H new ATOM 0 HG21 THR A 47 7.364 -12.023 -2.508 1.00 0.00 H new ATOM 0 HG22 THR A 47 7.100 -13.783 -2.508 1.00 0.00 H new ATOM 0 HG23 THR A 47 7.148 -12.891 -4.047 1.00 0.00 H new ATOM 735 N LEU A 48 2.231 -12.875 -3.888 1.00 0.00 N ATOM 736 CA LEU A 48 0.766 -12.807 -3.712 1.00 0.00 C ATOM 737 C LEU A 48 0.121 -14.145 -4.147 1.00 0.00 C ATOM 738 O LEU A 48 -0.820 -14.613 -3.501 1.00 0.00 O ATOM 739 CB LEU A 48 0.187 -11.580 -4.506 1.00 0.00 C ATOM 740 CG LEU A 48 -1.270 -11.071 -4.152 1.00 0.00 C ATOM 741 CD1 LEU A 48 -2.394 -12.008 -4.652 1.00 0.00 C ATOM 742 CD2 LEU A 48 -1.415 -10.796 -2.638 1.00 0.00 C ATOM 0 H LEU A 48 2.590 -12.227 -4.590 1.00 0.00 H new ATOM 0 HA LEU A 48 0.526 -12.656 -2.660 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.873 -10.744 -4.370 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.201 -11.834 -5.566 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.394 -10.133 -4.693 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.363 -11.595 -4.373 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.337 -12.098 -5.737 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.275 -12.992 -4.199 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.426 -10.448 -2.427 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.223 -11.713 -2.082 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.698 -10.032 -2.337 1.00 0.00 H new ATOM 754 N THR A 49 0.674 -14.765 -5.215 1.00 0.00 N ATOM 755 CA THR A 49 0.147 -16.021 -5.791 1.00 0.00 C ATOM 756 C THR A 49 0.260 -17.187 -4.789 1.00 0.00 C ATOM 757 O THR A 49 -0.703 -17.938 -4.609 1.00 0.00 O ATOM 758 CB THR A 49 0.870 -16.377 -7.130 1.00 0.00 C ATOM 759 OG1 THR A 49 0.713 -15.286 -8.049 1.00 0.00 O ATOM 760 CG2 THR A 49 0.339 -17.677 -7.777 1.00 0.00 C ATOM 0 H THR A 49 1.497 -14.408 -5.700 1.00 0.00 H new ATOM 0 HA THR A 49 -0.909 -15.861 -6.007 1.00 0.00 H new ATOM 0 HB THR A 49 1.921 -16.546 -6.898 1.00 0.00 H new ATOM 0 HG1 THR A 49 1.595 -14.943 -8.303 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.881 -17.870 -8.703 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.485 -18.511 -7.091 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.724 -17.568 -7.994 1.00 0.00 H new ATOM 768 N GLU A 50 1.444 -17.324 -4.135 1.00 0.00 N ATOM 769 CA GLU A 50 1.649 -18.276 -3.041 1.00 0.00 C ATOM 770 C GLU A 50 0.594 -18.106 -1.933 1.00 0.00 C ATOM 771 O GLU A 50 -0.039 -19.084 -1.555 1.00 0.00 O ATOM 772 CB GLU A 50 3.100 -18.151 -2.493 1.00 0.00 C ATOM 773 CG GLU A 50 4.162 -18.906 -3.319 1.00 0.00 C ATOM 774 CD GLU A 50 4.393 -18.407 -4.760 1.00 0.00 C ATOM 775 OE1 GLU A 50 3.596 -18.745 -5.665 1.00 0.00 O1- ATOM 776 OE2 GLU A 50 5.395 -17.705 -5.006 1.00 0.00 O ATOM 0 H GLU A 50 2.273 -16.774 -4.360 1.00 0.00 H new ATOM 0 HA GLU A 50 1.520 -19.286 -3.431 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.371 -17.096 -2.454 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.122 -18.524 -1.469 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.110 -18.855 -2.784 1.00 0.00 H new ATOM 0 HG3 GLU A 50 3.877 -19.957 -3.363 1.00 0.00 H new ATOM 783 N HIS A 51 0.367 -16.856 -1.472 1.00 0.00 N ATOM 784 CA HIS A 51 -0.664 -16.555 -0.438 1.00 0.00 C ATOM 785 C HIS A 51 -2.074 -16.939 -0.922 1.00 0.00 C ATOM 786 O HIS A 51 -2.891 -17.464 -0.150 1.00 0.00 O ATOM 787 CB HIS A 51 -0.629 -15.053 -0.039 1.00 0.00 C ATOM 788 CG HIS A 51 -1.710 -14.632 0.946 1.00 0.00 C ATOM 789 ND1 HIS A 51 -1.765 -15.059 2.252 1.00 0.00 N ATOM 790 CD2 HIS A 51 -2.799 -13.835 0.776 1.00 0.00 C ATOM 791 CE1 HIS A 51 -2.865 -14.539 2.814 1.00 0.00 C ATOM 792 NE2 HIS A 51 -3.536 -13.782 1.958 1.00 0.00 N ATOM 0 H HIS A 51 0.880 -16.036 -1.796 1.00 0.00 H new ATOM 0 HA HIS A 51 -0.428 -17.157 0.440 1.00 0.00 H new ATOM 0 HB2 HIS A 51 0.346 -14.829 0.394 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -0.723 -14.449 -0.941 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -3.055 -13.320 -0.138 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -3.167 -14.715 3.836 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -4.403 -13.272 2.127 1.00 0.00 H new ATOM 800 N LYS A 52 -2.319 -16.699 -2.215 1.00 0.00 N ATOM 801 CA LYS A 52 -3.644 -16.822 -2.834 1.00 0.00 C ATOM 802 C LYS A 52 -4.069 -18.300 -2.959 1.00 0.00 C ATOM 803 O LYS A 52 -5.239 -18.626 -2.743 1.00 0.00 O ATOM 804 CB LYS A 52 -3.630 -16.101 -4.215 1.00 0.00 C ATOM 805 CG LYS A 52 -5.008 -15.861 -4.857 1.00 0.00 C ATOM 806 CD LYS A 52 -4.916 -14.937 -6.101 1.00 0.00 C ATOM 807 CE LYS A 52 -6.282 -14.554 -6.669 1.00 0.00 C ATOM 808 NZ LYS A 52 -7.060 -15.729 -7.147 1.00 0.00 N1+ ATOM 0 H LYS A 52 -1.593 -16.410 -2.870 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.387 -16.342 -2.197 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.132 -15.139 -4.097 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -3.026 -16.690 -4.905 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -5.445 -16.817 -5.147 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -5.678 -15.414 -4.122 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.374 -14.030 -5.833 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -4.335 -15.438 -6.875 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -6.855 -14.032 -5.903 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -6.144 -13.856 -7.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -7.976 -15.410 -7.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -6.529 -16.214 -7.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -7.219 -16.385 -6.356 1.00 0.00 H new ATOM 822 N VAL A 53 -3.112 -19.184 -3.311 1.00 0.00 N ATOM 823 CA VAL A 53 -3.370 -20.626 -3.469 1.00 0.00 C ATOM 824 C VAL A 53 -3.339 -21.365 -2.102 1.00 0.00 C ATOM 825 O VAL A 53 -4.105 -22.306 -1.883 1.00 0.00 O ATOM 826 CB VAL A 53 -2.376 -21.274 -4.504 1.00 0.00 C ATOM 827 CG1 VAL A 53 -2.539 -20.624 -5.903 1.00 0.00 C ATOM 828 CG2 VAL A 53 -0.903 -21.210 -4.027 1.00 0.00 C ATOM 0 H VAL A 53 -2.144 -18.918 -3.492 1.00 0.00 H new ATOM 0 HA VAL A 53 -4.377 -20.738 -3.870 1.00 0.00 H new ATOM 0 HB VAL A 53 -2.635 -22.330 -4.581 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -1.843 -21.087 -6.603 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -3.560 -20.771 -6.256 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -2.329 -19.557 -5.835 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -0.258 -21.670 -4.776 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.611 -20.169 -3.886 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.803 -21.746 -3.083 1.00 0.00 H new ATOM 838 N THR A 54 -2.437 -20.928 -1.188 1.00 0.00 N ATOM 839 CA THR A 54 -2.349 -21.475 0.194 1.00 0.00 C ATOM 840 C THR A 54 -3.385 -20.826 1.140 1.00 0.00 C ATOM 841 O THR A 54 -3.275 -20.974 2.364 1.00 0.00 O ATOM 842 CB THR A 54 -0.906 -21.289 0.802 1.00 0.00 C ATOM 843 OG1 THR A 54 -0.593 -19.898 0.954 1.00 0.00 O ATOM 844 CG2 THR A 54 0.179 -21.960 -0.064 1.00 0.00 C ATOM 0 H THR A 54 -1.756 -20.194 -1.383 1.00 0.00 H new ATOM 0 HA THR A 54 -2.568 -22.540 0.112 1.00 0.00 H new ATOM 0 HB THR A 54 -0.914 -21.773 1.779 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.594 -19.465 0.075 1.00 0.00 H new ATOM 0 HG21 THR A 54 1.156 -21.806 0.393 1.00 0.00 H new ATOM 0 HG22 THR A 54 -0.023 -23.029 -0.137 1.00 0.00 H new ATOM 0 HG23 THR A 54 0.172 -21.520 -1.061 1.00 0.00 H new ATOM 852 N HIS A 55 -4.370 -20.098 0.564 1.00 0.00 N ATOM 853 CA HIS A 55 -5.424 -19.411 1.328 1.00 0.00 C ATOM 854 C HIS A 55 -6.307 -20.424 2.118 1.00 0.00 C ATOM 855 O HIS A 55 -7.194 -21.062 1.509 1.00 0.00 O ATOM 856 CB HIS A 55 -6.301 -18.530 0.374 1.00 0.00 C ATOM 857 CG HIS A 55 -6.632 -17.191 0.946 1.00 0.00 C ATOM 858 ND1 HIS A 55 -7.453 -17.008 2.023 1.00 0.00 N ATOM 859 CD2 HIS A 55 -6.154 -15.972 0.624 1.00 0.00 C ATOM 860 CE1 HIS A 55 -7.447 -15.710 2.320 1.00 0.00 C ATOM 861 NE2 HIS A 55 -6.665 -15.026 1.497 1.00 0.00 N ATOM 862 OXT HIS A 55 -6.102 -20.581 3.345 1.00 0.00 O ATOM 0 H HIS A 55 -4.452 -19.974 -0.445 1.00 0.00 H new ATOM 0 HA HIS A 55 -4.942 -18.760 2.057 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -5.774 -18.394 -0.570 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -7.226 -19.060 0.149 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -5.476 -15.765 -0.191 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -8.009 -15.270 3.130 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -6.480 -14.023 1.505 1.00 0.00 H new