USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 351 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.165 USER MOD Single : A 13 GLN : amide:sc= -1.02 X(o=-1,f=-0.89) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= 0.995 K(o=0.99,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.144 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 67:sc= 1.23 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.00977 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 47 THR OG1 : rot 57:sc= -0.451 USER MOD Single : A 48 GLN : amide:sc=-0.00121 X(o=-0.0012,f=0) USER MOD Single : A 49 LYS NZ :NH3+ -107:sc= 1.14 (180deg=-1.2) USER MOD Single : A 52 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.0625) USER MOD Single : A 53 GLN : amide:sc= 0.62 K(o=0.62,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 10.011 -2.467 0.400 1.00 0.00 N ATOM 105 CA PRO A 9 10.033 -2.656 1.854 1.00 0.00 C ATOM 106 C PRO A 9 10.260 -4.107 2.263 1.00 0.00 C ATOM 107 O PRO A 9 9.926 -5.039 1.528 1.00 0.00 O ATOM 108 CB PRO A 9 8.643 -2.187 2.293 1.00 0.00 C ATOM 109 CG PRO A 9 7.784 -2.382 1.094 1.00 0.00 C ATOM 110 CD PRO A 9 8.667 -2.106 -0.089 1.00 0.00 C ATOM 0 HA PRO A 9 10.854 -2.108 2.317 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.278 -2.768 3.140 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.657 -1.143 2.605 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.387 -3.397 1.058 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.929 -1.706 1.111 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.379 -2.704 -0.954 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.617 -1.061 -0.393 1.00 0.00 H new ATOM 118 N THR A 10 10.829 -4.278 3.445 1.00 0.00 N ATOM 119 CA THR A 10 11.103 -5.590 3.998 1.00 0.00 C ATOM 120 C THR A 10 9.826 -6.214 4.562 1.00 0.00 C ATOM 121 O THR A 10 8.814 -5.533 4.705 1.00 0.00 O ATOM 122 CB THR A 10 12.160 -5.460 5.101 1.00 0.00 C ATOM 123 OG1 THR A 10 12.226 -4.088 5.517 1.00 0.00 O ATOM 124 CG2 THR A 10 13.524 -5.901 4.596 1.00 0.00 C ATOM 0 H THR A 10 11.114 -3.507 4.048 1.00 0.00 H new ATOM 0 HA THR A 10 11.477 -6.240 3.207 1.00 0.00 H new ATOM 0 HB THR A 10 11.881 -6.099 5.939 1.00 0.00 H new ATOM 0 HG1 THR A 10 12.898 -3.992 6.224 1.00 0.00 H new ATOM 0 HG21 THR A 10 14.258 -5.800 5.395 1.00 0.00 H new ATOM 0 HG22 THR A 10 13.475 -6.942 4.278 1.00 0.00 H new ATOM 0 HG23 THR A 10 13.819 -5.277 3.752 1.00 0.00 H new ATOM 132 N GLU A 11 9.883 -7.498 4.893 1.00 0.00 N ATOM 133 CA GLU A 11 8.703 -8.234 5.353 1.00 0.00 C ATOM 134 C GLU A 11 8.095 -7.616 6.611 1.00 0.00 C ATOM 135 O GLU A 11 6.888 -7.382 6.673 1.00 0.00 O ATOM 136 CB GLU A 11 9.062 -9.694 5.624 1.00 0.00 C ATOM 137 CG GLU A 11 9.104 -10.544 4.368 1.00 0.00 C ATOM 138 CD GLU A 11 10.150 -11.634 4.441 1.00 0.00 C ATOM 139 OE1 GLU A 11 11.356 -11.311 4.408 1.00 0.00 O ATOM 140 OE2 GLU A 11 9.769 -12.822 4.519 1.00 0.00 O ATOM 0 H GLU A 11 10.735 -8.057 4.853 1.00 0.00 H new ATOM 0 HA GLU A 11 7.959 -8.178 4.558 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.034 -9.737 6.116 1.00 0.00 H new ATOM 0 HB3 GLU A 11 8.335 -10.117 6.317 1.00 0.00 H new ATOM 0 HG2 GLU A 11 8.125 -10.995 4.205 1.00 0.00 H new ATOM 0 HG3 GLU A 11 9.308 -9.906 3.508 1.00 0.00 H new ATOM 147 N ASP A 12 8.931 -7.350 7.605 1.00 0.00 N ATOM 148 CA ASP A 12 8.464 -6.776 8.867 1.00 0.00 C ATOM 149 C ASP A 12 7.954 -5.354 8.658 1.00 0.00 C ATOM 150 O ASP A 12 7.063 -4.885 9.369 1.00 0.00 O ATOM 151 CB ASP A 12 9.571 -6.803 9.932 1.00 0.00 C ATOM 152 CG ASP A 12 10.785 -5.956 9.583 1.00 0.00 C ATOM 153 OD1 ASP A 12 11.064 -5.758 8.382 1.00 0.00 O ATOM 154 OD2 ASP A 12 11.483 -5.505 10.515 1.00 0.00 O ATOM 0 H ASP A 12 9.936 -7.521 7.566 1.00 0.00 H new ATOM 0 HA ASP A 12 7.637 -7.389 9.226 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.158 -6.456 10.879 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.891 -7.834 10.083 1.00 0.00 H new ATOM 159 N GLN A 13 8.526 -4.675 7.678 1.00 0.00 N ATOM 160 CA GLN A 13 8.077 -3.360 7.294 1.00 0.00 C ATOM 161 C GLN A 13 6.741 -3.458 6.556 1.00 0.00 C ATOM 162 O GLN A 13 5.856 -2.616 6.725 1.00 0.00 O ATOM 163 CB GLN A 13 9.140 -2.708 6.413 1.00 0.00 C ATOM 164 CG GLN A 13 8.737 -1.353 5.890 1.00 0.00 C ATOM 165 CD GLN A 13 8.975 -0.250 6.898 1.00 0.00 C ATOM 166 OE1 GLN A 13 10.112 0.164 7.130 1.00 0.00 O ATOM 167 NE2 GLN A 13 7.901 0.235 7.497 1.00 0.00 N ATOM 0 H GLN A 13 9.313 -5.025 7.131 1.00 0.00 H new ATOM 0 HA GLN A 13 7.927 -2.745 8.182 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.063 -2.609 6.984 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.355 -3.365 5.570 1.00 0.00 H new ATOM 0 HG2 GLN A 13 9.297 -1.137 4.980 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.682 -1.371 5.618 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.979 -0.139 7.273 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.994 0.984 8.183 1.00 0.00 H new ATOM 176 N VAL A 14 6.606 -4.503 5.745 1.00 0.00 N ATOM 177 CA VAL A 14 5.384 -4.760 4.994 1.00 0.00 C ATOM 178 C VAL A 14 4.214 -5.036 5.938 1.00 0.00 C ATOM 179 O VAL A 14 3.072 -4.719 5.624 1.00 0.00 O ATOM 180 CB VAL A 14 5.576 -5.943 4.007 1.00 0.00 C ATOM 181 CG1 VAL A 14 4.248 -6.581 3.618 1.00 0.00 C ATOM 182 CG2 VAL A 14 6.317 -5.471 2.763 1.00 0.00 C ATOM 0 H VAL A 14 7.340 -5.194 5.591 1.00 0.00 H new ATOM 0 HA VAL A 14 5.154 -3.866 4.414 1.00 0.00 H new ATOM 0 HB VAL A 14 6.168 -6.704 4.515 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.428 -7.404 2.927 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.751 -6.960 4.511 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.613 -5.836 3.138 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.447 -6.308 2.077 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.741 -4.686 2.273 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.294 -5.081 3.048 1.00 0.00 H new ATOM 192 N GLU A 15 4.507 -5.606 7.102 1.00 0.00 N ATOM 193 CA GLU A 15 3.483 -5.850 8.113 1.00 0.00 C ATOM 194 C GLU A 15 2.753 -4.554 8.463 1.00 0.00 C ATOM 195 O GLU A 15 1.522 -4.524 8.554 1.00 0.00 O ATOM 196 CB GLU A 15 4.110 -6.452 9.372 1.00 0.00 C ATOM 197 CG GLU A 15 3.084 -6.948 10.375 1.00 0.00 C ATOM 198 CD GLU A 15 3.291 -8.397 10.752 1.00 0.00 C ATOM 199 OE1 GLU A 15 4.382 -8.733 11.248 1.00 0.00 O ATOM 200 OE2 GLU A 15 2.354 -9.204 10.563 1.00 0.00 O ATOM 0 H GLU A 15 5.444 -5.908 7.369 1.00 0.00 H new ATOM 0 HA GLU A 15 2.762 -6.558 7.704 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.758 -7.280 9.086 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.742 -5.703 9.849 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.133 -6.332 11.273 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.085 -6.824 9.958 1.00 0.00 H new ATOM 207 N ILE A 16 3.518 -3.479 8.622 1.00 0.00 N ATOM 208 CA ILE A 16 2.958 -2.171 8.923 1.00 0.00 C ATOM 209 C ILE A 16 2.148 -1.663 7.732 1.00 0.00 C ATOM 210 O ILE A 16 1.102 -1.030 7.894 1.00 0.00 O ATOM 211 CB ILE A 16 4.074 -1.157 9.257 1.00 0.00 C ATOM 212 CG1 ILE A 16 4.961 -1.702 10.377 1.00 0.00 C ATOM 213 CG2 ILE A 16 3.488 0.190 9.655 1.00 0.00 C ATOM 214 CD1 ILE A 16 6.393 -1.217 10.306 1.00 0.00 C ATOM 0 H ILE A 16 4.535 -3.491 8.546 1.00 0.00 H new ATOM 0 HA ILE A 16 2.307 -2.272 9.792 1.00 0.00 H new ATOM 0 HB ILE A 16 4.680 -1.010 8.363 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.536 -1.414 11.338 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.953 -2.791 10.338 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.296 0.885 9.885 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.893 0.585 8.832 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.855 0.066 10.534 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.963 -1.644 11.131 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.836 -1.528 9.360 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.413 -0.129 10.376 1.00 0.00 H new ATOM 226 N LEU A 17 2.634 -1.972 6.538 1.00 0.00 N ATOM 227 CA LEU A 17 1.980 -1.561 5.304 1.00 0.00 C ATOM 228 C LEU A 17 0.656 -2.296 5.116 1.00 0.00 C ATOM 229 O LEU A 17 -0.380 -1.678 4.873 1.00 0.00 O ATOM 230 CB LEU A 17 2.898 -1.839 4.111 1.00 0.00 C ATOM 231 CG LEU A 17 3.417 -0.607 3.370 1.00 0.00 C ATOM 232 CD1 LEU A 17 3.601 0.560 4.323 1.00 0.00 C ATOM 233 CD2 LEU A 17 4.725 -0.926 2.668 1.00 0.00 C ATOM 0 H LEU A 17 3.488 -2.512 6.398 1.00 0.00 H new ATOM 0 HA LEU A 17 1.775 -0.492 5.366 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.754 -2.416 4.462 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.360 -2.467 3.401 1.00 0.00 H new ATOM 0 HG LEU A 17 2.677 -0.323 2.622 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.971 1.425 3.772 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.645 0.806 4.786 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.319 0.288 5.097 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.083 -0.039 2.145 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.467 -1.237 3.404 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.566 -1.731 1.951 1.00 0.00 H new ATOM 245 N GLU A 18 0.702 -3.614 5.249 1.00 0.00 N ATOM 246 CA GLU A 18 -0.473 -4.456 5.066 1.00 0.00 C ATOM 247 C GLU A 18 -1.548 -4.115 6.084 1.00 0.00 C ATOM 248 O GLU A 18 -2.740 -4.130 5.777 1.00 0.00 O ATOM 249 CB GLU A 18 -0.088 -5.925 5.200 1.00 0.00 C ATOM 250 CG GLU A 18 0.099 -6.628 3.870 1.00 0.00 C ATOM 251 CD GLU A 18 -1.173 -6.690 3.054 1.00 0.00 C ATOM 252 OE1 GLU A 18 -2.035 -7.540 3.360 1.00 0.00 O ATOM 253 OE2 GLU A 18 -1.306 -5.911 2.092 1.00 0.00 O ATOM 0 H GLU A 18 1.550 -4.128 5.486 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.870 -4.274 4.067 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.836 -5.999 5.773 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.859 -6.443 5.770 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.868 -6.111 3.296 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.461 -7.641 4.048 1.00 0.00 H new ATOM 260 N TYR A 19 -1.122 -3.816 7.302 1.00 0.00 N ATOM 261 CA TYR A 19 -2.052 -3.416 8.342 1.00 0.00 C ATOM 262 C TYR A 19 -2.696 -2.085 7.986 1.00 0.00 C ATOM 263 O TYR A 19 -3.908 -1.924 8.102 1.00 0.00 O ATOM 264 CB TYR A 19 -1.349 -3.309 9.697 1.00 0.00 C ATOM 265 CG TYR A 19 -2.301 -3.027 10.839 1.00 0.00 C ATOM 266 CD1 TYR A 19 -3.160 -4.013 11.306 1.00 0.00 C ATOM 267 CD2 TYR A 19 -2.350 -1.776 11.439 1.00 0.00 C ATOM 268 CE1 TYR A 19 -4.036 -3.761 12.343 1.00 0.00 C ATOM 269 CE2 TYR A 19 -3.226 -1.518 12.477 1.00 0.00 C ATOM 270 CZ TYR A 19 -4.066 -2.514 12.925 1.00 0.00 C ATOM 271 OH TYR A 19 -4.938 -2.262 13.960 1.00 0.00 O ATOM 0 H TYR A 19 -0.144 -3.843 7.591 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.825 -4.181 8.416 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.816 -4.238 9.897 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.602 -2.517 9.650 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.143 -4.992 10.851 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.694 -0.993 11.090 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.696 -4.540 12.696 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.252 -0.540 12.935 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.832 -1.335 14.259 1.00 0.00 H new ATOM 281 N ASN A 20 -1.877 -1.146 7.528 1.00 0.00 N ATOM 282 CA ASN A 20 -2.352 0.196 7.205 1.00 0.00 C ATOM 283 C ASN A 20 -3.318 0.175 6.027 1.00 0.00 C ATOM 284 O ASN A 20 -4.401 0.746 6.106 1.00 0.00 O ATOM 285 CB ASN A 20 -1.176 1.131 6.910 1.00 0.00 C ATOM 286 CG ASN A 20 -1.085 2.264 7.911 1.00 0.00 C ATOM 287 OD1 ASN A 20 -1.963 3.123 7.978 1.00 0.00 O ATOM 288 ND2 ASN A 20 -0.023 2.270 8.700 1.00 0.00 N ATOM 0 H ASN A 20 -0.879 -1.288 7.371 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.889 0.573 8.075 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.247 0.560 6.923 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.283 1.542 5.906 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.091 3.006 9.397 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.682 1.538 8.612 1.00 0.00 H new ATOM 295 N PHE A 21 -2.942 -0.509 4.951 1.00 0.00 N ATOM 296 CA PHE A 21 -3.790 -0.607 3.761 1.00 0.00 C ATOM 297 C PHE A 21 -5.145 -1.225 4.106 1.00 0.00 C ATOM 298 O PHE A 21 -6.180 -0.825 3.569 1.00 0.00 O ATOM 299 CB PHE A 21 -3.082 -1.440 2.683 1.00 0.00 C ATOM 300 CG PHE A 21 -3.812 -1.519 1.368 1.00 0.00 C ATOM 301 CD1 PHE A 21 -4.730 -2.530 1.124 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.564 -0.592 0.370 1.00 0.00 C ATOM 303 CE1 PHE A 21 -5.390 -2.607 -0.087 1.00 0.00 C ATOM 304 CE2 PHE A 21 -4.219 -0.665 -0.845 1.00 0.00 C ATOM 305 CZ PHE A 21 -5.134 -1.674 -1.074 1.00 0.00 C ATOM 0 H PHE A 21 -2.054 -1.006 4.876 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.966 0.398 3.377 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.092 -1.018 2.509 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.935 -2.451 3.063 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -4.931 -3.265 1.889 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.849 0.199 0.543 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.106 -3.396 -0.263 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.016 0.066 -1.614 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.648 -1.734 -2.022 1.00 0.00 H new ATOM 315 N ASN A 22 -5.138 -2.187 5.017 1.00 0.00 N ATOM 316 CA ASN A 22 -6.361 -2.877 5.407 1.00 0.00 C ATOM 317 C ASN A 22 -7.107 -2.100 6.498 1.00 0.00 C ATOM 318 O ASN A 22 -8.270 -2.378 6.791 1.00 0.00 O ATOM 319 CB ASN A 22 -6.031 -4.297 5.881 1.00 0.00 C ATOM 320 CG ASN A 22 -5.886 -5.276 4.724 1.00 0.00 C ATOM 321 OD1 ASN A 22 -6.870 -5.647 4.077 1.00 0.00 O ATOM 322 ND2 ASN A 22 -4.656 -5.699 4.441 1.00 0.00 N ATOM 0 H ASN A 22 -4.299 -2.508 5.501 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.016 -2.939 4.538 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.105 -4.279 6.456 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.817 -4.645 6.552 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.505 -6.349 3.670 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.864 -5.373 4.995 1.00 0.00 H new ATOM 329 N LYS A 23 -6.436 -1.112 7.085 1.00 0.00 N ATOM 330 CA LYS A 23 -7.034 -0.296 8.137 1.00 0.00 C ATOM 331 C LYS A 23 -7.625 0.993 7.567 1.00 0.00 C ATOM 332 O LYS A 23 -8.658 1.465 8.030 1.00 0.00 O ATOM 333 CB LYS A 23 -5.996 0.042 9.211 1.00 0.00 C ATOM 334 CG LYS A 23 -6.553 0.022 10.625 1.00 0.00 C ATOM 335 CD LYS A 23 -6.475 1.395 11.275 1.00 0.00 C ATOM 336 CE LYS A 23 -6.878 1.341 12.740 1.00 0.00 C ATOM 337 NZ LYS A 23 -7.035 2.700 13.323 1.00 0.00 N ATOM 0 H LYS A 23 -5.477 -0.857 6.849 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.839 -0.876 8.588 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.172 -0.669 9.144 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.583 1.030 9.006 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.590 -0.313 10.604 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.997 -0.698 11.226 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.460 1.782 11.190 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.126 2.088 10.743 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.815 0.793 12.839 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.126 0.789 13.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.310 2.619 14.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.134 3.214 13.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.771 3.218 12.802 1.00 0.00 H new ATOM 351 N VAL A 24 -6.958 1.563 6.569 1.00 0.00 N ATOM 352 CA VAL A 24 -7.444 2.775 5.903 1.00 0.00 C ATOM 353 C VAL A 24 -8.657 2.465 5.042 1.00 0.00 C ATOM 354 O VAL A 24 -9.449 3.352 4.717 1.00 0.00 O ATOM 355 CB VAL A 24 -6.369 3.387 4.990 1.00 0.00 C ATOM 356 CG1 VAL A 24 -5.146 3.804 5.792 1.00 0.00 C ATOM 357 CG2 VAL A 24 -5.998 2.398 3.901 1.00 0.00 C ATOM 0 H VAL A 24 -6.076 1.207 6.200 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.704 3.482 6.691 1.00 0.00 H new ATOM 0 HB VAL A 24 -6.774 4.285 4.523 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.401 4.234 5.122 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.435 4.545 6.537 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -4.724 2.932 6.292 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -5.236 2.836 3.256 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.610 1.486 4.355 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.882 2.161 3.309 1.00 0.00 H new ATOM 447 N PRO A 30 -3.939 11.107 0.127 1.00 0.00 N ATOM 448 CA PRO A 30 -2.563 11.533 -0.133 1.00 0.00 C ATOM 449 C PRO A 30 -1.842 11.892 1.164 1.00 0.00 C ATOM 450 O PRO A 30 -0.685 11.520 1.369 1.00 0.00 O ATOM 451 CB PRO A 30 -2.735 12.775 -1.011 1.00 0.00 C ATOM 452 CG PRO A 30 -4.047 12.583 -1.680 1.00 0.00 C ATOM 453 CD PRO A 30 -4.912 11.857 -0.686 1.00 0.00 C ATOM 0 HA PRO A 30 -1.964 10.752 -0.602 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.724 13.687 -0.414 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.928 12.861 -1.739 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.489 13.540 -1.957 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.937 12.005 -2.598 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -5.495 12.550 -0.079 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -5.621 11.192 -1.180 1.00 0.00 H new ATOM 461 N THR A 31 -2.550 12.601 2.043 1.00 0.00 N ATOM 462 CA THR A 31 -2.030 12.960 3.355 1.00 0.00 C ATOM 463 C THR A 31 -1.693 11.713 4.172 1.00 0.00 C ATOM 464 O THR A 31 -0.697 11.683 4.893 1.00 0.00 O ATOM 465 CB THR A 31 -3.044 13.821 4.127 1.00 0.00 C ATOM 466 OG1 THR A 31 -4.058 14.300 3.228 1.00 0.00 O ATOM 467 CG2 THR A 31 -2.351 14.998 4.798 1.00 0.00 C ATOM 0 H THR A 31 -3.495 12.940 1.864 1.00 0.00 H new ATOM 0 HA THR A 31 -1.118 13.536 3.200 1.00 0.00 H new ATOM 0 HB THR A 31 -3.505 13.205 4.900 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.703 14.847 3.724 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.087 15.594 5.338 1.00 0.00 H new ATOM 0 HG22 THR A 31 -1.600 14.628 5.496 1.00 0.00 H new ATOM 0 HG23 THR A 31 -1.869 15.616 4.041 1.00 0.00 H new ATOM 475 N THR A 32 -2.514 10.676 4.031 1.00 0.00 N ATOM 476 CA THR A 32 -2.283 9.419 4.714 1.00 0.00 C ATOM 477 C THR A 32 -0.952 8.825 4.276 1.00 0.00 C ATOM 478 O THR A 32 -0.132 8.452 5.107 1.00 0.00 O ATOM 479 CB THR A 32 -3.410 8.412 4.408 1.00 0.00 C ATOM 480 OG1 THR A 32 -4.688 9.038 4.593 1.00 0.00 O ATOM 481 CG2 THR A 32 -3.308 7.176 5.293 1.00 0.00 C ATOM 0 H THR A 32 -3.349 10.688 3.445 1.00 0.00 H new ATOM 0 HA THR A 32 -2.265 9.616 5.786 1.00 0.00 H new ATOM 0 HB THR A 32 -3.304 8.094 3.371 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.400 8.394 4.395 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.117 6.487 5.051 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.350 6.684 5.122 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.383 7.471 6.340 1.00 0.00 H new ATOM 489 N LEU A 33 -0.737 8.787 2.963 1.00 0.00 N ATOM 490 CA LEU A 33 0.467 8.195 2.389 1.00 0.00 C ATOM 491 C LEU A 33 1.739 8.830 2.954 1.00 0.00 C ATOM 492 O LEU A 33 2.687 8.125 3.304 1.00 0.00 O ATOM 493 CB LEU A 33 0.453 8.338 0.867 1.00 0.00 C ATOM 494 CG LEU A 33 -0.350 7.272 0.124 1.00 0.00 C ATOM 495 CD1 LEU A 33 -0.432 7.602 -1.357 1.00 0.00 C ATOM 496 CD2 LEU A 33 0.268 5.899 0.336 1.00 0.00 C ATOM 0 H LEU A 33 -1.387 9.163 2.273 1.00 0.00 H new ATOM 0 HA LEU A 33 0.470 7.139 2.658 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.049 9.318 0.613 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.481 8.314 0.506 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.363 7.258 0.526 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -1.008 6.832 -1.870 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.920 8.568 -1.488 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.573 7.644 -1.777 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.316 5.151 -0.200 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.291 5.899 -0.040 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.272 5.662 1.400 1.00 0.00 H new ATOM 508 N CYS A 34 1.751 10.154 3.044 1.00 0.00 N ATOM 509 CA CYS A 34 2.912 10.879 3.553 1.00 0.00 C ATOM 510 C CYS A 34 3.052 10.706 5.066 1.00 0.00 C ATOM 511 O CYS A 34 4.163 10.576 5.585 1.00 0.00 O ATOM 512 CB CYS A 34 2.802 12.367 3.202 1.00 0.00 C ATOM 513 SG CYS A 34 2.163 12.692 1.541 1.00 0.00 S ATOM 0 H CYS A 34 0.969 10.750 2.771 1.00 0.00 H new ATOM 0 HA CYS A 34 3.802 10.464 3.080 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.153 12.854 3.930 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.787 12.825 3.296 1.00 0.00 H new ATOM 0 HG CYS A 34 0.919 12.321 1.475 1.00 0.00 H new ATOM 519 N LEU A 35 1.926 10.695 5.769 1.00 0.00 N ATOM 520 CA LEU A 35 1.935 10.595 7.224 1.00 0.00 C ATOM 521 C LEU A 35 2.354 9.202 7.680 1.00 0.00 C ATOM 522 O LEU A 35 3.221 9.055 8.540 1.00 0.00 O ATOM 523 CB LEU A 35 0.558 10.942 7.792 1.00 0.00 C ATOM 524 CG LEU A 35 0.334 12.428 8.081 1.00 0.00 C ATOM 525 CD1 LEU A 35 -1.110 12.677 8.481 1.00 0.00 C ATOM 526 CD2 LEU A 35 1.289 12.910 9.166 1.00 0.00 C ATOM 0 H LEU A 35 0.995 10.754 5.356 1.00 0.00 H new ATOM 0 HA LEU A 35 2.665 11.310 7.602 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.204 10.605 7.089 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.410 10.381 8.715 1.00 0.00 H new ATOM 0 HG LEU A 35 0.539 12.995 7.173 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.254 13.738 8.683 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.770 12.370 7.670 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.344 12.102 9.377 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.116 13.969 9.359 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.118 12.342 10.080 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.318 12.765 8.836 1.00 0.00 H new ATOM 538 N ILE A 36 1.751 8.178 7.085 1.00 0.00 N ATOM 539 CA ILE A 36 2.041 6.800 7.465 1.00 0.00 C ATOM 540 C ILE A 36 3.450 6.405 7.044 1.00 0.00 C ATOM 541 O ILE A 36 4.052 5.514 7.639 1.00 0.00 O ATOM 542 CB ILE A 36 1.018 5.800 6.882 1.00 0.00 C ATOM 543 CG1 ILE A 36 1.129 5.731 5.354 1.00 0.00 C ATOM 544 CG2 ILE A 36 -0.391 6.191 7.309 1.00 0.00 C ATOM 545 CD1 ILE A 36 -0.039 5.042 4.681 1.00 0.00 C ATOM 0 H ILE A 36 1.061 8.276 6.340 1.00 0.00 H new ATOM 0 HA ILE A 36 1.965 6.755 8.551 1.00 0.00 H new ATOM 0 HB ILE A 36 1.238 4.807 7.274 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.216 6.744 4.960 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.048 5.207 5.090 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -1.107 5.481 6.894 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -0.458 6.180 8.397 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.618 7.192 6.942 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.116 5.035 3.602 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -0.115 4.017 5.044 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.960 5.578 4.912 1.00 0.00 H new ATOM 557 N ALA A 37 3.977 7.067 6.021 1.00 0.00 N ATOM 558 CA ALA A 37 5.347 6.837 5.594 1.00 0.00 C ATOM 559 C ALA A 37 6.316 7.194 6.712 1.00 0.00 C ATOM 560 O ALA A 37 7.146 6.380 7.111 1.00 0.00 O ATOM 561 CB ALA A 37 5.658 7.645 4.346 1.00 0.00 C ATOM 0 H ALA A 37 3.475 7.766 5.474 1.00 0.00 H new ATOM 0 HA ALA A 37 5.463 5.779 5.358 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.688 7.461 4.040 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.983 7.349 3.543 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.527 8.706 4.558 1.00 0.00 H new ATOM 567 N ALA A 38 6.181 8.408 7.234 1.00 0.00 N ATOM 568 CA ALA A 38 7.028 8.875 8.326 1.00 0.00 C ATOM 569 C ALA A 38 6.805 8.041 9.585 1.00 0.00 C ATOM 570 O ALA A 38 7.721 7.846 10.384 1.00 0.00 O ATOM 571 CB ALA A 38 6.762 10.347 8.606 1.00 0.00 C ATOM 0 H ALA A 38 5.491 9.089 6.917 1.00 0.00 H new ATOM 0 HA ALA A 38 8.069 8.759 8.026 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.400 10.683 9.423 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.978 10.932 7.712 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.717 10.481 8.884 1.00 0.00 H new ATOM 577 N GLU A 39 5.586 7.546 9.746 1.00 0.00 N ATOM 578 CA GLU A 39 5.237 6.705 10.885 1.00 0.00 C ATOM 579 C GLU A 39 5.915 5.340 10.786 1.00 0.00 C ATOM 580 O GLU A 39 6.472 4.838 11.765 1.00 0.00 O ATOM 581 CB GLU A 39 3.720 6.523 10.950 1.00 0.00 C ATOM 582 CG GLU A 39 3.014 7.590 11.765 1.00 0.00 C ATOM 583 CD GLU A 39 3.500 7.647 13.196 1.00 0.00 C ATOM 584 OE1 GLU A 39 3.612 6.580 13.836 1.00 0.00 O ATOM 585 OE2 GLU A 39 3.765 8.761 13.691 1.00 0.00 O ATOM 0 H GLU A 39 4.816 7.713 9.098 1.00 0.00 H new ATOM 0 HA GLU A 39 5.586 7.198 11.793 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.318 6.527 9.937 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.498 5.545 11.377 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.167 8.561 11.295 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.941 7.397 11.757 1.00 0.00 H new ATOM 592 N ALA A 40 5.864 4.749 9.600 1.00 0.00 N ATOM 593 CA ALA A 40 6.417 3.420 9.373 1.00 0.00 C ATOM 594 C ALA A 40 7.927 3.467 9.174 1.00 0.00 C ATOM 595 O ALA A 40 8.607 2.449 9.300 1.00 0.00 O ATOM 596 CB ALA A 40 5.753 2.774 8.168 1.00 0.00 C ATOM 0 H ALA A 40 5.442 5.173 8.774 1.00 0.00 H new ATOM 0 HA ALA A 40 6.215 2.821 10.261 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.175 1.782 8.009 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.681 2.689 8.346 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.927 3.388 7.284 1.00 0.00 H new ATOM 602 N GLY A 41 8.445 4.646 8.857 1.00 0.00 N ATOM 603 CA GLY A 41 9.868 4.793 8.610 1.00 0.00 C ATOM 604 C GLY A 41 10.217 4.553 7.156 1.00 0.00 C ATOM 605 O GLY A 41 11.324 4.118 6.833 1.00 0.00 O ATOM 0 H GLY A 41 7.904 5.506 8.766 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.185 5.795 8.899 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.419 4.092 9.236 1.00 0.00 H new ATOM 609 N LEU A 42 9.273 4.852 6.278 1.00 0.00 N ATOM 610 CA LEU A 42 9.439 4.609 4.856 1.00 0.00 C ATOM 611 C LEU A 42 9.437 5.921 4.089 1.00 0.00 C ATOM 612 O LEU A 42 8.978 6.945 4.596 1.00 0.00 O ATOM 613 CB LEU A 42 8.308 3.718 4.338 1.00 0.00 C ATOM 614 CG LEU A 42 8.529 2.215 4.494 1.00 0.00 C ATOM 615 CD1 LEU A 42 7.377 1.450 3.867 1.00 0.00 C ATOM 616 CD2 LEU A 42 9.851 1.794 3.874 1.00 0.00 C ATOM 0 H LEU A 42 8.376 5.267 6.530 1.00 0.00 H new ATOM 0 HA LEU A 42 10.395 4.108 4.704 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.389 3.988 4.859 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.152 3.937 3.282 1.00 0.00 H new ATOM 0 HG LEU A 42 8.568 1.981 5.558 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.545 0.379 3.984 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.445 1.727 4.360 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.313 1.694 2.806 1.00 0.00 H new ATOM 0 HD21 LEU A 42 9.985 0.719 3.998 1.00 0.00 H new ATOM 0 HD22 LEU A 42 9.849 2.039 2.812 1.00 0.00 H new ATOM 0 HD23 LEU A 42 10.668 2.321 4.367 1.00 0.00 H new ATOM 628 N THR A 43 9.957 5.890 2.872 1.00 0.00 N ATOM 629 CA THR A 43 9.897 7.038 1.989 1.00 0.00 C ATOM 630 C THR A 43 8.488 7.230 1.455 1.00 0.00 C ATOM 631 O THR A 43 7.712 6.277 1.369 1.00 0.00 O ATOM 632 CB THR A 43 10.848 6.865 0.791 1.00 0.00 C ATOM 633 OG1 THR A 43 11.935 6.033 1.166 1.00 0.00 O ATOM 634 CG2 THR A 43 11.380 8.205 0.307 1.00 0.00 C ATOM 0 H THR A 43 10.427 5.077 2.474 1.00 0.00 H new ATOM 0 HA THR A 43 10.197 7.909 2.572 1.00 0.00 H new ATOM 0 HB THR A 43 10.288 6.407 -0.024 1.00 0.00 H new ATOM 0 HG1 THR A 43 12.540 5.921 0.403 1.00 0.00 H new ATOM 0 HG21 THR A 43 12.048 8.047 -0.539 1.00 0.00 H new ATOM 0 HG22 THR A 43 10.547 8.837 -0.001 1.00 0.00 H new ATOM 0 HG23 THR A 43 11.926 8.693 1.114 1.00 0.00 H new ATOM 642 N GLU A 44 8.181 8.464 1.100 1.00 0.00 N ATOM 643 CA GLU A 44 6.943 8.807 0.419 1.00 0.00 C ATOM 644 C GLU A 44 6.708 7.876 -0.768 1.00 0.00 C ATOM 645 O GLU A 44 5.607 7.360 -0.967 1.00 0.00 O ATOM 646 CB GLU A 44 7.052 10.241 -0.073 1.00 0.00 C ATOM 647 CG GLU A 44 6.430 11.267 0.859 1.00 0.00 C ATOM 648 CD GLU A 44 7.095 12.619 0.744 1.00 0.00 C ATOM 649 OE1 GLU A 44 7.457 13.010 -0.385 1.00 0.00 O ATOM 650 OE2 GLU A 44 7.272 13.294 1.778 1.00 0.00 O ATOM 0 H GLU A 44 8.788 9.264 1.277 1.00 0.00 H new ATOM 0 HA GLU A 44 6.105 8.701 1.108 1.00 0.00 H new ATOM 0 HB2 GLU A 44 8.105 10.486 -0.214 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.573 10.316 -1.049 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.369 11.366 0.632 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.504 10.914 1.887 1.00 0.00 H new ATOM 657 N GLU A 45 7.769 7.660 -1.539 1.00 0.00 N ATOM 658 CA GLU A 45 7.721 6.802 -2.717 1.00 0.00 C ATOM 659 C GLU A 45 7.417 5.356 -2.337 1.00 0.00 C ATOM 660 O GLU A 45 6.656 4.678 -3.024 1.00 0.00 O ATOM 661 CB GLU A 45 9.055 6.865 -3.460 1.00 0.00 C ATOM 662 CG GLU A 45 9.418 8.255 -3.941 1.00 0.00 C ATOM 663 CD GLU A 45 9.066 8.469 -5.396 1.00 0.00 C ATOM 664 OE1 GLU A 45 9.605 7.741 -6.255 1.00 0.00 O ATOM 665 OE2 GLU A 45 8.244 9.360 -5.692 1.00 0.00 O ATOM 0 H GLU A 45 8.685 8.074 -1.365 1.00 0.00 H new ATOM 0 HA GLU A 45 6.921 7.162 -3.363 1.00 0.00 H new ATOM 0 HB2 GLU A 45 9.844 6.500 -2.803 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.016 6.192 -4.317 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.899 8.995 -3.331 1.00 0.00 H new ATOM 0 HG3 GLU A 45 10.486 8.418 -3.800 1.00 0.00 H new ATOM 672 N GLN A 46 8.010 4.900 -1.239 1.00 0.00 N ATOM 673 CA GLN A 46 7.867 3.511 -0.805 1.00 0.00 C ATOM 674 C GLN A 46 6.409 3.180 -0.500 1.00 0.00 C ATOM 675 O GLN A 46 5.881 2.174 -0.976 1.00 0.00 O ATOM 676 CB GLN A 46 8.732 3.246 0.431 1.00 0.00 C ATOM 677 CG GLN A 46 10.224 3.347 0.168 1.00 0.00 C ATOM 678 CD GLN A 46 10.868 1.999 -0.083 1.00 0.00 C ATOM 679 OE1 GLN A 46 10.358 1.185 -0.850 1.00 0.00 O ATOM 680 NE2 GLN A 46 11.996 1.757 0.564 1.00 0.00 N ATOM 0 H GLN A 46 8.596 5.472 -0.631 1.00 0.00 H new ATOM 0 HA GLN A 46 8.203 2.869 -1.619 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.461 3.957 1.212 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.507 2.251 0.814 1.00 0.00 H new ATOM 0 HG2 GLN A 46 10.394 3.992 -0.694 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.707 3.822 1.021 1.00 0.00 H new ATOM 0 HE21 GLN A 46 12.385 2.461 1.192 1.00 0.00 H new ATOM 0 HE22 GLN A 46 12.477 0.867 0.435 1.00 0.00 H new ATOM 689 N THR A 47 5.763 4.035 0.282 1.00 0.00 N ATOM 690 CA THR A 47 4.373 3.829 0.653 1.00 0.00 C ATOM 691 C THR A 47 3.463 3.961 -0.563 1.00 0.00 C ATOM 692 O THR A 47 2.620 3.102 -0.818 1.00 0.00 O ATOM 693 CB THR A 47 3.934 4.843 1.722 1.00 0.00 C ATOM 694 OG1 THR A 47 4.852 5.941 1.749 1.00 0.00 O ATOM 695 CG2 THR A 47 3.874 4.193 3.097 1.00 0.00 C ATOM 0 H THR A 47 6.182 4.879 0.671 1.00 0.00 H new ATOM 0 HA THR A 47 4.289 2.821 1.059 1.00 0.00 H new ATOM 0 HB THR A 47 2.937 5.202 1.467 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.904 6.346 0.858 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.561 4.931 3.835 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.158 3.371 3.080 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.860 3.810 3.362 1.00 0.00 H new ATOM 703 N GLN A 48 3.658 5.037 -1.319 1.00 0.00 N ATOM 704 CA GLN A 48 2.824 5.329 -2.476 1.00 0.00 C ATOM 705 C GLN A 48 2.882 4.197 -3.499 1.00 0.00 C ATOM 706 O GLN A 48 1.846 3.730 -3.976 1.00 0.00 O ATOM 707 CB GLN A 48 3.263 6.650 -3.115 1.00 0.00 C ATOM 708 CG GLN A 48 2.832 6.810 -4.564 1.00 0.00 C ATOM 709 CD GLN A 48 2.829 8.254 -5.011 1.00 0.00 C ATOM 710 OE1 GLN A 48 3.851 8.939 -4.961 1.00 0.00 O ATOM 711 NE2 GLN A 48 1.679 8.728 -5.451 1.00 0.00 N ATOM 0 H GLN A 48 4.392 5.724 -1.148 1.00 0.00 H new ATOM 0 HA GLN A 48 1.791 5.420 -2.139 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.856 7.476 -2.532 1.00 0.00 H new ATOM 0 HB3 GLN A 48 4.349 6.725 -3.059 1.00 0.00 H new ATOM 0 HG2 GLN A 48 3.502 6.236 -5.204 1.00 0.00 H new ATOM 0 HG3 GLN A 48 1.834 6.392 -4.691 1.00 0.00 H new ATOM 0 HE21 GLN A 48 0.856 8.127 -5.476 1.00 0.00 H new ATOM 0 HE22 GLN A 48 1.613 9.696 -5.766 1.00 0.00 H new ATOM 720 N LYS A 49 4.091 3.749 -3.813 1.00 0.00 N ATOM 721 CA LYS A 49 4.285 2.699 -4.806 1.00 0.00 C ATOM 722 C LYS A 49 3.605 1.407 -4.367 1.00 0.00 C ATOM 723 O LYS A 49 2.917 0.754 -5.156 1.00 0.00 O ATOM 724 CB LYS A 49 5.780 2.449 -5.030 1.00 0.00 C ATOM 725 CG LYS A 49 6.299 2.944 -6.371 1.00 0.00 C ATOM 726 CD LYS A 49 6.489 4.452 -6.376 1.00 0.00 C ATOM 727 CE LYS A 49 7.733 4.853 -7.149 1.00 0.00 C ATOM 728 NZ LYS A 49 7.746 6.304 -7.469 1.00 0.00 N ATOM 0 H LYS A 49 4.953 4.097 -3.394 1.00 0.00 H new ATOM 0 HA LYS A 49 3.834 3.029 -5.742 1.00 0.00 H new ATOM 0 HB2 LYS A 49 6.342 2.936 -4.233 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.974 1.379 -4.950 1.00 0.00 H new ATOM 0 HG2 LYS A 49 7.247 2.457 -6.597 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.600 2.662 -7.159 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.615 4.929 -6.819 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.564 4.814 -5.351 1.00 0.00 H new ATOM 0 HE2 LYS A 49 8.619 4.603 -6.565 1.00 0.00 H new ATOM 0 HE3 LYS A 49 7.787 4.277 -8.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 7.556 6.438 -8.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 7.013 6.789 -6.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 8.678 6.703 -7.236 1.00 0.00 H new ATOM 742 N TRP A 50 3.786 1.060 -3.098 1.00 0.00 N ATOM 743 CA TRP A 50 3.236 -0.171 -2.553 1.00 0.00 C ATOM 744 C TRP A 50 1.711 -0.113 -2.480 1.00 0.00 C ATOM 745 O TRP A 50 1.031 -1.008 -2.985 1.00 0.00 O ATOM 746 CB TRP A 50 3.824 -0.445 -1.167 1.00 0.00 C ATOM 747 CG TRP A 50 3.361 -1.742 -0.567 1.00 0.00 C ATOM 748 CD1 TRP A 50 3.958 -2.963 -0.682 1.00 0.00 C ATOM 749 CD2 TRP A 50 2.199 -1.942 0.241 1.00 0.00 C ATOM 750 NE1 TRP A 50 3.240 -3.905 0.007 1.00 0.00 N ATOM 751 CE2 TRP A 50 2.155 -3.305 0.580 1.00 0.00 C ATOM 752 CE3 TRP A 50 1.194 -1.099 0.711 1.00 0.00 C ATOM 753 CZ2 TRP A 50 1.143 -3.843 1.362 1.00 0.00 C ATOM 754 CZ3 TRP A 50 0.190 -1.630 1.487 1.00 0.00 C ATOM 755 CH2 TRP A 50 0.168 -2.992 1.807 1.00 0.00 C ATOM 0 H TRP A 50 4.312 1.618 -2.426 1.00 0.00 H new ATOM 0 HA TRP A 50 3.509 -0.987 -3.222 1.00 0.00 H new ATOM 0 HB2 TRP A 50 4.912 -0.454 -1.237 1.00 0.00 H new ATOM 0 HB3 TRP A 50 3.555 0.373 -0.498 1.00 0.00 H new ATOM 0 HD1 TRP A 50 4.865 -3.159 -1.235 1.00 0.00 H new ATOM 0 HE1 TRP A 50 3.477 -4.894 0.080 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.203 -0.046 0.470 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 1.125 -4.894 1.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.594 -0.985 1.855 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -0.634 -3.379 2.417 1.00 0.00 H new ATOM 766 N PHE A 51 1.179 0.942 -1.862 1.00 0.00 N ATOM 767 CA PHE A 51 -0.265 1.074 -1.669 1.00 0.00 C ATOM 768 C PHE A 51 -0.989 1.057 -3.015 1.00 0.00 C ATOM 769 O PHE A 51 -2.048 0.446 -3.154 1.00 0.00 O ATOM 770 CB PHE A 51 -0.595 2.365 -0.904 1.00 0.00 C ATOM 771 CG PHE A 51 -0.536 2.218 0.594 1.00 0.00 C ATOM 772 CD1 PHE A 51 0.679 2.225 1.253 1.00 0.00 C ATOM 773 CD2 PHE A 51 -1.695 2.071 1.342 1.00 0.00 C ATOM 774 CE1 PHE A 51 0.743 2.084 2.623 1.00 0.00 C ATOM 775 CE2 PHE A 51 -1.635 1.933 2.713 1.00 0.00 C ATOM 776 CZ PHE A 51 -0.415 1.939 3.354 1.00 0.00 C ATOM 0 H PHE A 51 1.726 1.717 -1.487 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.608 0.225 -1.078 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.101 3.146 -1.210 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -1.593 2.699 -1.188 1.00 0.00 H new ATOM 0 HD1 PHE A 51 1.591 2.343 0.687 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.654 2.065 0.846 1.00 0.00 H new ATOM 0 HE1 PHE A 51 1.701 2.087 3.122 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -2.544 1.820 3.284 1.00 0.00 H new ATOM 0 HZ PHE A 51 -0.367 1.830 4.427 1.00 0.00 H new ATOM 786 N LYS A 52 -0.393 1.713 -4.010 1.00 0.00 N ATOM 787 CA LYS A 52 -0.948 1.728 -5.360 1.00 0.00 C ATOM 788 C LYS A 52 -0.951 0.322 -5.956 1.00 0.00 C ATOM 789 O LYS A 52 -1.917 -0.091 -6.603 1.00 0.00 O ATOM 790 CB LYS A 52 -0.133 2.665 -6.254 1.00 0.00 C ATOM 791 CG LYS A 52 -0.815 3.011 -7.570 1.00 0.00 C ATOM 792 CD LYS A 52 -0.266 2.188 -8.728 1.00 0.00 C ATOM 793 CE LYS A 52 1.232 2.383 -8.896 1.00 0.00 C ATOM 794 NZ LYS A 52 1.985 1.127 -8.634 1.00 0.00 N ATOM 0 H LYS A 52 0.474 2.240 -3.905 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.976 2.087 -5.304 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.070 3.586 -5.708 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.830 2.202 -6.466 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.888 2.839 -7.479 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.679 4.072 -7.782 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.479 1.133 -8.557 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.775 2.471 -9.649 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.442 2.729 -9.908 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.576 3.162 -8.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.991 1.349 -8.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.607 0.667 -7.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.885 0.486 -9.447 1.00 0.00 H new ATOM 808 N GLN A 53 0.137 -0.407 -5.724 1.00 0.00 N ATOM 809 CA GLN A 53 0.279 -1.763 -6.242 1.00 0.00 C ATOM 810 C GLN A 53 -0.825 -2.664 -5.688 1.00 0.00 C ATOM 811 O GLN A 53 -1.448 -3.422 -6.430 1.00 0.00 O ATOM 812 CB GLN A 53 1.680 -2.313 -5.905 1.00 0.00 C ATOM 813 CG GLN A 53 1.688 -3.691 -5.243 1.00 0.00 C ATOM 814 CD GLN A 53 2.576 -4.685 -5.971 1.00 0.00 C ATOM 815 OE1 GLN A 53 3.699 -4.366 -6.360 1.00 0.00 O ATOM 816 NE2 GLN A 53 2.083 -5.903 -6.142 1.00 0.00 N ATOM 0 H GLN A 53 0.935 -0.080 -5.179 1.00 0.00 H new ATOM 0 HA GLN A 53 0.176 -1.744 -7.327 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.265 -2.364 -6.823 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.183 -1.606 -5.245 1.00 0.00 H new ATOM 0 HG2 GLN A 53 2.029 -3.593 -4.212 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.670 -4.078 -5.207 1.00 0.00 H new ATOM 0 HE21 GLN A 53 1.147 -6.126 -5.804 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.640 -6.617 -6.611 1.00 0.00 H new ATOM 825 N ARG A 54 -1.090 -2.543 -4.389 1.00 0.00 N ATOM 826 CA ARG A 54 -2.090 -3.379 -3.734 1.00 0.00 C ATOM 827 C ARG A 54 -3.495 -2.985 -4.163 1.00 0.00 C ATOM 828 O ARG A 54 -4.399 -3.817 -4.174 1.00 0.00 O ATOM 829 CB ARG A 54 -1.963 -3.284 -2.215 1.00 0.00 C ATOM 830 CG ARG A 54 -0.529 -3.337 -1.728 1.00 0.00 C ATOM 831 CD ARG A 54 0.044 -4.742 -1.812 1.00 0.00 C ATOM 832 NE ARG A 54 -0.533 -5.619 -0.797 1.00 0.00 N ATOM 833 CZ ARG A 54 -1.137 -6.777 -1.059 1.00 0.00 C ATOM 834 NH1 ARG A 54 -1.166 -7.258 -2.298 1.00 0.00 N ATOM 835 NH2 ARG A 54 -1.694 -7.465 -0.070 1.00 0.00 N ATOM 0 H ARG A 54 -0.627 -1.876 -3.772 1.00 0.00 H new ATOM 0 HA ARG A 54 -1.911 -4.410 -4.038 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.420 -2.354 -1.877 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.525 -4.099 -1.759 1.00 0.00 H new ATOM 0 HG2 ARG A 54 0.082 -2.659 -2.323 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -0.482 -2.986 -0.697 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.148 -5.155 -2.802 1.00 0.00 H new ATOM 0 HD3 ARG A 54 1.126 -4.702 -1.687 1.00 0.00 H new ATOM 0 HE ARG A 54 -0.469 -5.325 0.178 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -0.724 -6.740 -3.057 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.631 -8.146 -2.490 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -1.658 -7.106 0.884 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -2.158 -8.352 -0.264 1.00 0.00 H new ATOM 849 N LEU A 55 -3.672 -1.719 -4.519 1.00 0.00 N ATOM 850 CA LEU A 55 -4.960 -1.228 -4.992 1.00 0.00 C ATOM 851 C LEU A 55 -5.353 -1.931 -6.287 1.00 0.00 C ATOM 852 O LEU A 55 -6.492 -2.370 -6.451 1.00 0.00 O ATOM 853 CB LEU A 55 -4.911 0.284 -5.214 1.00 0.00 C ATOM 854 CG LEU A 55 -6.203 1.028 -4.878 1.00 0.00 C ATOM 855 CD1 LEU A 55 -6.294 1.280 -3.383 1.00 0.00 C ATOM 856 CD2 LEU A 55 -6.277 2.338 -5.644 1.00 0.00 C ATOM 0 H LEU A 55 -2.938 -1.012 -4.489 1.00 0.00 H new ATOM 0 HA LEU A 55 -5.709 -1.445 -4.230 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.103 0.699 -4.611 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.660 0.475 -6.257 1.00 0.00 H new ATOM 0 HG LEU A 55 -7.048 0.407 -5.176 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.219 1.811 -3.159 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.284 0.328 -2.852 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -5.444 1.883 -3.063 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.203 2.855 -5.393 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.427 2.965 -5.375 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.254 2.135 -6.715 1.00 0.00 H new ATOM 868 N ALA A 56 -4.395 -2.047 -7.199 1.00 0.00 N ATOM 869 CA ALA A 56 -4.619 -2.738 -8.463 1.00 0.00 C ATOM 870 C ALA A 56 -4.928 -4.212 -8.223 1.00 0.00 C ATOM 871 O ALA A 56 -5.769 -4.802 -8.906 1.00 0.00 O ATOM 872 CB ALA A 56 -3.408 -2.591 -9.369 1.00 0.00 C ATOM 0 H ALA A 56 -3.454 -1.671 -7.086 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.479 -2.283 -8.955 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.591 -3.112 -10.309 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.229 -1.535 -9.569 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.534 -3.021 -8.880 1.00 0.00 H new ATOM 878 N GLU A 57 -4.248 -4.797 -7.245 1.00 0.00 N ATOM 879 CA GLU A 57 -4.458 -6.193 -6.885 1.00 0.00 C ATOM 880 C GLU A 57 -5.840 -6.391 -6.273 1.00 0.00 C ATOM 881 O GLU A 57 -6.585 -7.284 -6.674 1.00 0.00 O ATOM 882 CB GLU A 57 -3.386 -6.652 -5.896 1.00 0.00 C ATOM 883 CG GLU A 57 -1.966 -6.417 -6.378 1.00 0.00 C ATOM 884 CD GLU A 57 -0.951 -7.228 -5.610 1.00 0.00 C ATOM 885 OE1 GLU A 57 -0.906 -8.461 -5.805 1.00 0.00 O ATOM 886 OE2 GLU A 57 -0.199 -6.646 -4.799 1.00 0.00 O ATOM 0 H GLU A 57 -3.541 -4.322 -6.683 1.00 0.00 H new ATOM 0 HA GLU A 57 -4.388 -6.792 -7.793 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.530 -6.129 -4.950 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.521 -7.715 -5.696 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.900 -6.667 -7.437 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.725 -5.358 -6.285 1.00 0.00 H new