USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 254 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 24 GLN : amide:sc= -0.0146 X(o=-0.03,f=-0.51) USER MOD Set 1.2: A 27 GLN :FLIP amide:sc= -0.015 F(o=-0.93,f=-0.03) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.885! X(o=-0.88!,f=-0.41) USER MOD Single : A 14 GLN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD Single : A 18 GLN : amide:sc= -0.202 K(o=-0.2,f=-6!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.0468 K(o=-0.047,f=-7.2!) USER MOD Single : A 22 GLN :FLIP amide:sc=-0.00735 F(o=-1.1,f=-0.0073) USER MOD Single : A 30 GLN :FLIP amide:sc= 0 F(o=-0.79,f=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 34 GLN : amide:sc= -0.355 K(o=-0.36,f=-0.86) USER MOD Single : A 35 GLN : amide:sc= -0.531 X(o=-0.53,f=-0.25) USER MOD Single : A 37 TYR OH : rot 180:sc= -0.164 USER MOD ----------------------------------------------------------------- ATOM 93 N TYR A 7 1.092 0.283 -4.602 1.00 0.00 N ATOM 94 CA TYR A 7 1.409 -0.999 -5.172 1.00 0.00 C ATOM 95 C TYR A 7 2.527 -1.644 -4.377 1.00 0.00 C ATOM 96 O TYR A 7 2.567 -2.858 -4.233 1.00 0.00 O ATOM 97 CB TYR A 7 1.762 -0.873 -6.661 1.00 0.00 C ATOM 98 CG TYR A 7 1.747 -2.197 -7.396 1.00 0.00 C ATOM 99 CD1 TYR A 7 2.893 -2.946 -7.546 1.00 0.00 C ATOM 100 CD2 TYR A 7 0.564 -2.704 -7.919 1.00 0.00 C ATOM 101 CE1 TYR A 7 2.870 -4.167 -8.193 1.00 0.00 C ATOM 102 CE2 TYR A 7 0.530 -3.918 -8.573 1.00 0.00 C ATOM 103 CZ TYR A 7 1.687 -4.645 -8.705 1.00 0.00 C ATOM 104 OH TYR A 7 1.662 -5.867 -9.349 1.00 0.00 O ATOM 0 HA TYR A 7 0.531 -1.643 -5.114 1.00 0.00 H new ATOM 0 HB2 TYR A 7 1.056 -0.193 -7.138 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.751 -0.424 -6.756 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.826 -2.573 -7.151 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.348 -2.136 -7.811 1.00 0.00 H new ATOM 0 HE1 TYR A 7 3.778 -4.743 -8.296 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.398 -4.293 -8.978 1.00 0.00 H new ATOM 0 HH TYR A 7 0.750 -6.059 -9.650 1.00 0.00 H new ATOM 114 N LYS A 8 3.411 -0.817 -3.837 1.00 0.00 N ATOM 115 CA LYS A 8 4.479 -1.296 -2.982 1.00 0.00 C ATOM 116 C LYS A 8 3.891 -1.857 -1.694 1.00 0.00 C ATOM 117 O LYS A 8 4.272 -2.938 -1.257 1.00 0.00 O ATOM 118 CB LYS A 8 5.467 -0.180 -2.659 1.00 0.00 C ATOM 119 CG LYS A 8 6.237 0.347 -3.861 1.00 0.00 C ATOM 120 CD LYS A 8 7.135 1.521 -3.485 1.00 0.00 C ATOM 121 CE LYS A 8 8.155 1.135 -2.427 1.00 0.00 C ATOM 122 NZ LYS A 8 9.034 2.259 -2.061 1.00 0.00 N ATOM 0 H LYS A 8 3.406 0.193 -3.979 1.00 0.00 H new ATOM 0 HA LYS A 8 5.017 -2.082 -3.512 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.925 0.647 -2.200 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.179 -0.545 -1.919 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.843 -0.454 -4.284 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.535 0.659 -4.635 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.652 1.882 -4.374 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.522 2.344 -3.116 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.635 0.779 -1.538 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.761 0.307 -2.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.712 1.948 -1.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.551 2.584 -2.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.460 3.040 -1.684 1.00 0.00 H new ATOM 136 N ARG A 9 2.931 -1.118 -1.118 1.00 0.00 N ATOM 137 CA ARG A 9 2.227 -1.541 0.099 1.00 0.00 C ATOM 138 C ARG A 9 1.560 -2.879 -0.127 1.00 0.00 C ATOM 139 O ARG A 9 1.598 -3.766 0.743 1.00 0.00 O ATOM 140 CB ARG A 9 1.171 -0.515 0.530 1.00 0.00 C ATOM 141 CG ARG A 9 1.730 0.813 1.005 1.00 0.00 C ATOM 142 CD ARG A 9 0.613 1.794 1.342 1.00 0.00 C ATOM 143 NE ARG A 9 -0.275 1.291 2.402 1.00 0.00 N ATOM 144 CZ ARG A 9 -1.463 1.822 2.736 1.00 0.00 C ATOM 145 NH1 ARG A 9 -1.904 2.924 2.123 1.00 0.00 N ATOM 146 NH2 ARG A 9 -2.203 1.246 3.682 1.00 0.00 N ATOM 0 H ARG A 9 2.623 -0.216 -1.481 1.00 0.00 H new ATOM 0 HA ARG A 9 2.968 -1.623 0.894 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.500 -0.331 -0.309 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.570 -0.947 1.330 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.355 0.654 1.884 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.370 1.238 0.232 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.049 2.742 1.657 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.027 1.995 0.445 1.00 0.00 H new ATOM 0 HE ARG A 9 0.037 0.473 2.926 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.338 3.366 1.398 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.807 3.324 2.380 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.867 0.404 4.150 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.105 1.647 3.938 1.00 0.00 H new ATOM 160 N LEU A 10 0.946 -3.013 -1.295 1.00 0.00 N ATOM 161 CA LEU A 10 0.330 -4.249 -1.720 1.00 0.00 C ATOM 162 C LEU A 10 1.336 -5.390 -1.729 1.00 0.00 C ATOM 163 O LEU A 10 1.051 -6.457 -1.175 1.00 0.00 O ATOM 164 CB LEU A 10 -0.315 -4.093 -3.104 1.00 0.00 C ATOM 165 CG LEU A 10 -0.814 -5.384 -3.770 1.00 0.00 C ATOM 166 CD1 LEU A 10 -1.799 -6.129 -2.879 1.00 0.00 C ATOM 167 CD2 LEU A 10 -1.424 -5.088 -5.124 1.00 0.00 C ATOM 0 H LEU A 10 0.864 -2.257 -1.975 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.452 -4.492 -1.001 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.157 -3.407 -3.014 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.410 -3.623 -3.769 1.00 0.00 H new ATOM 0 HG LEU A 10 0.048 -6.034 -3.918 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.131 -7.037 -3.383 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.313 -6.392 -1.940 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.660 -5.492 -2.676 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.771 -6.016 -5.578 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.266 -4.407 -5.003 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.675 -4.627 -5.768 1.00 0.00 H new ATOM 179 N GLN A 11 2.501 -5.155 -2.345 1.00 0.00 N ATOM 180 CA GLN A 11 3.569 -6.158 -2.427 1.00 0.00 C ATOM 181 C GLN A 11 3.919 -6.642 -1.049 1.00 0.00 C ATOM 182 O GLN A 11 3.840 -7.833 -0.776 1.00 0.00 O ATOM 183 CB GLN A 11 4.825 -5.587 -3.082 1.00 0.00 C ATOM 184 CG GLN A 11 4.622 -5.095 -4.490 1.00 0.00 C ATOM 185 CD GLN A 11 5.869 -4.478 -5.072 1.00 0.00 C ATOM 186 OE1 GLN A 11 6.988 -4.866 -4.755 1.00 0.00 O ATOM 187 NE2 GLN A 11 5.691 -3.487 -5.887 1.00 0.00 N ATOM 0 H GLN A 11 2.729 -4.270 -2.798 1.00 0.00 H new ATOM 0 HA GLN A 11 3.202 -6.983 -3.038 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.196 -4.763 -2.472 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.599 -6.354 -3.086 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.304 -5.926 -5.119 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.817 -4.360 -4.502 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.746 -3.190 -6.130 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.496 -3.004 -6.286 1.00 0.00 H new ATOM 196 N GLU A 12 4.235 -5.699 -0.172 1.00 0.00 N ATOM 197 CA GLU A 12 4.601 -5.996 1.205 1.00 0.00 C ATOM 198 C GLU A 12 3.509 -6.820 1.874 1.00 0.00 C ATOM 199 O GLU A 12 3.780 -7.856 2.458 1.00 0.00 O ATOM 200 CB GLU A 12 4.788 -4.707 1.983 1.00 0.00 C ATOM 201 CG GLU A 12 5.792 -3.750 1.381 1.00 0.00 C ATOM 202 CD GLU A 12 5.862 -2.460 2.140 1.00 0.00 C ATOM 203 OE1 GLU A 12 6.958 -2.085 2.605 1.00 0.00 O ATOM 204 OE2 GLU A 12 4.823 -1.797 2.309 1.00 0.00 O ATOM 0 H GLU A 12 4.245 -4.704 -0.397 1.00 0.00 H new ATOM 0 HA GLU A 12 5.533 -6.561 1.198 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.825 -4.202 2.061 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.102 -4.952 2.997 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.777 -4.218 1.369 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.523 -3.547 0.344 1.00 0.00 H new ATOM 211 N CYS A 13 2.271 -6.369 1.726 1.00 0.00 N ATOM 212 CA CYS A 13 1.121 -7.018 2.339 1.00 0.00 C ATOM 213 C CYS A 13 1.001 -8.478 1.879 1.00 0.00 C ATOM 214 O CYS A 13 1.023 -9.398 2.706 1.00 0.00 O ATOM 215 CB CYS A 13 -0.170 -6.237 2.026 1.00 0.00 C ATOM 216 SG CYS A 13 -1.645 -6.774 2.974 1.00 0.00 S ATOM 0 H CYS A 13 2.036 -5.542 1.177 1.00 0.00 H new ATOM 0 HA CYS A 13 1.268 -7.020 3.419 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.005 -5.179 2.223 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.386 -6.331 0.962 1.00 0.00 H new ATOM 221 N GLN A 14 0.950 -8.698 0.563 1.00 0.00 N ATOM 222 CA GLN A 14 0.791 -10.046 0.034 1.00 0.00 C ATOM 223 C GLN A 14 1.995 -10.931 0.356 1.00 0.00 C ATOM 224 O GLN A 14 1.823 -12.099 0.691 1.00 0.00 O ATOM 225 CB GLN A 14 0.454 -10.060 -1.474 1.00 0.00 C ATOM 226 CG GLN A 14 1.417 -9.280 -2.347 1.00 0.00 C ATOM 227 CD GLN A 14 1.140 -9.427 -3.820 1.00 0.00 C ATOM 228 OE1 GLN A 14 0.333 -8.555 -4.355 1.00 0.00 O flip ATOM 229 NE2 GLN A 14 1.664 -10.318 -4.474 1.00 0.00 N flip ATOM 0 H GLN A 14 1.016 -7.967 -0.145 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.071 -10.475 0.545 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.430 -11.094 -1.817 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.549 -9.655 -1.612 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.366 -8.225 -2.079 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.434 -9.613 -2.141 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.291 -10.983 -4.020 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.474 -10.396 -5.473 1.00 0.00 H new ATOM 238 N ARG A 15 3.198 -10.362 0.310 1.00 0.00 N ATOM 239 CA ARG A 15 4.417 -11.104 0.626 1.00 0.00 C ATOM 240 C ARG A 15 4.430 -11.550 2.079 1.00 0.00 C ATOM 241 O ARG A 15 4.850 -12.672 2.386 1.00 0.00 O ATOM 242 CB ARG A 15 5.672 -10.290 0.301 1.00 0.00 C ATOM 243 CG ARG A 15 5.884 -10.030 -1.189 1.00 0.00 C ATOM 244 CD ARG A 15 6.117 -11.320 -1.950 1.00 0.00 C ATOM 245 NE ARG A 15 7.312 -12.016 -1.465 1.00 0.00 N ATOM 246 CZ ARG A 15 7.502 -13.335 -1.477 1.00 0.00 C ATOM 247 NH1 ARG A 15 6.560 -14.151 -1.928 1.00 0.00 N ATOM 248 NH2 ARG A 15 8.635 -13.834 -1.017 1.00 0.00 N ATOM 0 H ARG A 15 3.355 -9.387 0.056 1.00 0.00 H new ATOM 0 HA ARG A 15 4.424 -11.994 -0.003 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.615 -9.333 0.820 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.543 -10.815 0.694 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.013 -9.517 -1.598 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.738 -9.366 -1.326 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.248 -11.969 -1.845 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.226 -11.103 -3.013 1.00 0.00 H new ATOM 0 HE ARG A 15 8.064 -11.441 -1.085 1.00 0.00 H new ATOM 0 HH11 ARG A 15 5.678 -13.771 -2.271 1.00 0.00 H new ATOM 0 HH12 ARG A 15 6.717 -15.159 -1.932 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.357 -13.211 -0.656 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.788 -14.842 -1.023 1.00 0.00 H new ATOM 262 N ARG A 16 3.949 -10.690 2.968 1.00 0.00 N ATOM 263 CA ARG A 16 3.858 -11.029 4.389 1.00 0.00 C ATOM 264 C ARG A 16 2.862 -12.144 4.588 1.00 0.00 C ATOM 265 O ARG A 16 3.113 -13.099 5.340 1.00 0.00 O ATOM 266 CB ARG A 16 3.478 -9.823 5.245 1.00 0.00 C ATOM 267 CG ARG A 16 4.493 -8.701 5.232 1.00 0.00 C ATOM 268 CD ARG A 16 4.037 -7.533 6.093 1.00 0.00 C ATOM 269 NE ARG A 16 3.873 -7.919 7.499 1.00 0.00 N ATOM 270 CZ ARG A 16 3.225 -7.204 8.431 1.00 0.00 C ATOM 271 NH1 ARG A 16 2.695 -6.006 8.127 1.00 0.00 N ATOM 272 NH2 ARG A 16 3.127 -7.676 9.667 1.00 0.00 N ATOM 0 H ARG A 16 3.616 -9.755 2.735 1.00 0.00 H new ATOM 0 HA ARG A 16 4.845 -11.358 4.713 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.521 -9.434 4.898 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.334 -10.154 6.273 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.452 -9.071 5.595 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.650 -8.361 4.208 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.764 -6.724 6.021 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.092 -7.147 5.710 1.00 0.00 H new ATOM 0 HE ARG A 16 4.286 -8.804 7.792 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.784 -5.634 7.181 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.204 -5.469 8.842 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.543 -8.577 9.903 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.636 -7.138 10.381 1.00 0.00 H new ATOM 286 N CYS A 17 1.753 -12.040 3.885 1.00 0.00 N ATOM 287 CA CYS A 17 0.726 -13.065 3.900 1.00 0.00 C ATOM 288 C CYS A 17 1.286 -14.402 3.449 1.00 0.00 C ATOM 289 O CYS A 17 0.969 -15.421 4.019 1.00 0.00 O ATOM 290 CB CYS A 17 -0.458 -12.674 3.019 1.00 0.00 C ATOM 291 SG CYS A 17 -1.398 -11.234 3.610 1.00 0.00 S ATOM 0 H CYS A 17 1.537 -11.243 3.287 1.00 0.00 H new ATOM 0 HA CYS A 17 0.376 -13.160 4.928 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.093 -12.465 2.014 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.134 -13.526 2.942 1.00 0.00 H new ATOM 296 N GLN A 18 2.156 -14.379 2.448 1.00 0.00 N ATOM 297 CA GLN A 18 2.775 -15.594 1.927 1.00 0.00 C ATOM 298 C GLN A 18 3.711 -16.237 2.940 1.00 0.00 C ATOM 299 O GLN A 18 4.006 -17.427 2.862 1.00 0.00 O ATOM 300 CB GLN A 18 3.514 -15.314 0.622 1.00 0.00 C ATOM 301 CG GLN A 18 2.599 -14.856 -0.489 1.00 0.00 C ATOM 302 CD GLN A 18 3.307 -14.717 -1.816 1.00 0.00 C ATOM 303 OE1 GLN A 18 3.811 -13.646 -2.165 1.00 0.00 O ATOM 304 NE2 GLN A 18 3.380 -15.787 -2.560 1.00 0.00 N ATOM 0 H GLN A 18 2.452 -13.525 1.976 1.00 0.00 H new ATOM 0 HA GLN A 18 1.970 -16.301 1.728 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.273 -14.552 0.797 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.036 -16.217 0.306 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.779 -15.567 -0.593 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.157 -13.897 -0.217 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.953 -16.658 -2.244 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.864 -15.752 -3.457 1.00 0.00 H new ATOM 313 N SER A 19 4.166 -15.466 3.886 1.00 0.00 N ATOM 314 CA SER A 19 5.045 -15.979 4.884 1.00 0.00 C ATOM 315 C SER A 19 4.234 -16.570 6.046 1.00 0.00 C ATOM 316 O SER A 19 4.409 -17.739 6.415 1.00 0.00 O ATOM 317 CB SER A 19 6.001 -14.866 5.371 1.00 0.00 C ATOM 318 OG SER A 19 7.015 -15.366 6.252 1.00 0.00 O ATOM 0 H SER A 19 3.939 -14.476 3.983 1.00 0.00 H new ATOM 0 HA SER A 19 5.650 -16.778 4.457 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.472 -14.393 4.510 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.426 -14.095 5.883 1.00 0.00 H new ATOM 0 HG SER A 19 7.597 -14.629 6.533 1.00 0.00 H new ATOM 324 N GLU A 20 3.339 -15.782 6.603 1.00 0.00 N ATOM 325 CA GLU A 20 2.587 -16.174 7.778 1.00 0.00 C ATOM 326 C GLU A 20 1.373 -17.054 7.481 1.00 0.00 C ATOM 327 O GLU A 20 0.945 -17.827 8.340 1.00 0.00 O ATOM 328 CB GLU A 20 2.140 -14.918 8.475 1.00 0.00 C ATOM 329 CG GLU A 20 3.293 -14.060 8.932 1.00 0.00 C ATOM 330 CD GLU A 20 4.034 -14.665 10.095 1.00 0.00 C ATOM 331 OE1 GLU A 20 4.934 -15.501 9.878 1.00 0.00 O ATOM 332 OE2 GLU A 20 3.733 -14.315 11.257 1.00 0.00 O ATOM 0 H GLU A 20 3.112 -14.851 6.254 1.00 0.00 H new ATOM 0 HA GLU A 20 3.244 -16.782 8.400 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.508 -14.340 7.801 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.528 -15.184 9.337 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.984 -13.913 8.102 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.920 -13.076 9.215 1.00 0.00 H new ATOM 339 N GLN A 21 0.828 -16.954 6.293 1.00 0.00 N ATOM 340 CA GLN A 21 -0.398 -17.664 5.986 1.00 0.00 C ATOM 341 C GLN A 21 -0.230 -18.563 4.763 1.00 0.00 C ATOM 342 O GLN A 21 0.667 -18.356 3.936 1.00 0.00 O ATOM 343 CB GLN A 21 -1.546 -16.669 5.722 1.00 0.00 C ATOM 344 CG GLN A 21 -1.767 -15.614 6.814 1.00 0.00 C ATOM 345 CD GLN A 21 -2.010 -16.199 8.195 1.00 0.00 C ATOM 346 OE1 GLN A 21 -2.549 -17.298 8.348 1.00 0.00 O ATOM 347 NE2 GLN A 21 -1.652 -15.460 9.209 1.00 0.00 N ATOM 0 H GLN A 21 1.206 -16.395 5.528 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.638 -18.285 6.849 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.351 -16.157 4.780 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.470 -17.233 5.593 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.896 -14.960 6.855 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.619 -14.993 6.538 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -1.208 -14.556 9.049 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -1.816 -15.787 10.161 1.00 0.00 H new ATOM 356 N GLN A 22 -1.076 -19.562 4.667 1.00 0.00 N ATOM 357 CA GLN A 22 -1.126 -20.454 3.528 1.00 0.00 C ATOM 358 C GLN A 22 -2.540 -20.944 3.332 1.00 0.00 C ATOM 359 O GLN A 22 -3.381 -20.757 4.215 1.00 0.00 O ATOM 360 CB GLN A 22 -0.170 -21.630 3.681 1.00 0.00 C ATOM 361 CG GLN A 22 -0.385 -22.471 4.917 1.00 0.00 C ATOM 362 CD GLN A 22 0.607 -23.602 5.034 1.00 0.00 C ATOM 363 OE1 GLN A 22 1.801 -23.405 4.529 1.00 0.00 O flip ATOM 364 NE2 GLN A 22 0.301 -24.648 5.589 1.00 0.00 N flip ATOM 0 H GLN A 22 -1.761 -19.783 5.390 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.807 -19.896 2.648 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.262 -22.270 2.804 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.851 -21.249 3.692 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.311 -21.836 5.800 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.395 -22.880 4.902 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.637 -24.767 5.971 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.984 -25.401 5.670 1.00 0.00 H new ATOM 373 N GLY A 23 -2.802 -21.519 2.179 1.00 0.00 N ATOM 374 CA GLY A 23 -4.123 -22.044 1.854 1.00 0.00 C ATOM 375 C GLY A 23 -5.213 -20.985 1.910 1.00 0.00 C ATOM 376 O GLY A 23 -5.030 -19.870 1.413 1.00 0.00 O ATOM 0 H GLY A 23 -2.112 -21.639 1.438 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.099 -22.480 0.855 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.369 -22.848 2.548 1.00 0.00 H new ATOM 380 N GLN A 24 -6.318 -21.324 2.552 1.00 0.00 N ATOM 381 CA GLN A 24 -7.463 -20.428 2.723 1.00 0.00 C ATOM 382 C GLN A 24 -7.051 -19.168 3.504 1.00 0.00 C ATOM 383 O GLN A 24 -7.548 -18.062 3.239 1.00 0.00 O ATOM 384 CB GLN A 24 -8.592 -21.172 3.453 1.00 0.00 C ATOM 385 CG GLN A 24 -9.865 -20.369 3.658 1.00 0.00 C ATOM 386 CD GLN A 24 -10.531 -19.973 2.364 1.00 0.00 C ATOM 387 OE1 GLN A 24 -10.451 -20.673 1.364 1.00 0.00 O ATOM 388 NE2 GLN A 24 -11.180 -18.852 2.374 1.00 0.00 N ATOM 0 H GLN A 24 -6.453 -22.241 2.977 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.820 -20.114 1.742 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.836 -22.073 2.890 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.223 -21.495 4.427 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.564 -20.954 4.255 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.632 -19.470 4.230 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.224 -18.296 3.228 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.647 -18.525 1.528 1.00 0.00 H new ATOM 397 N ARG A 25 -6.131 -19.339 4.448 1.00 0.00 N ATOM 398 CA ARG A 25 -5.594 -18.228 5.217 1.00 0.00 C ATOM 399 C ARG A 25 -4.862 -17.261 4.295 1.00 0.00 C ATOM 400 O ARG A 25 -4.982 -16.044 4.428 1.00 0.00 O ATOM 401 CB ARG A 25 -4.645 -18.751 6.283 1.00 0.00 C ATOM 402 CG ARG A 25 -5.309 -19.565 7.379 1.00 0.00 C ATOM 403 CD ARG A 25 -6.086 -18.686 8.349 1.00 0.00 C ATOM 404 NE ARG A 25 -5.223 -17.667 8.973 1.00 0.00 N ATOM 405 CZ ARG A 25 -5.563 -16.883 10.005 1.00 0.00 C ATOM 406 NH1 ARG A 25 -6.698 -17.092 10.668 1.00 0.00 N ATOM 407 NH2 ARG A 25 -4.735 -15.923 10.400 1.00 0.00 N ATOM 0 H ARG A 25 -5.740 -20.247 4.699 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.415 -17.699 5.700 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.884 -19.366 5.803 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.130 -17.905 6.739 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.983 -20.295 6.931 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.550 -20.125 7.925 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.904 -18.196 7.821 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.534 -19.308 9.124 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.287 -17.549 8.586 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.317 -17.854 10.392 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.949 -16.490 11.452 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.846 -15.786 9.918 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.988 -15.323 11.185 1.00 0.00 H new ATOM 421 N LEU A 26 -4.135 -17.811 3.340 1.00 0.00 N ATOM 422 CA LEU A 26 -3.407 -17.004 2.378 1.00 0.00 C ATOM 423 C LEU A 26 -4.356 -16.303 1.451 1.00 0.00 C ATOM 424 O LEU A 26 -4.201 -15.104 1.218 1.00 0.00 O ATOM 425 CB LEU A 26 -2.416 -17.844 1.579 1.00 0.00 C ATOM 426 CG LEU A 26 -1.680 -17.140 0.436 1.00 0.00 C ATOM 427 CD1 LEU A 26 -0.834 -15.994 0.957 1.00 0.00 C ATOM 428 CD2 LEU A 26 -0.831 -18.127 -0.335 1.00 0.00 C ATOM 0 H LEU A 26 -4.033 -18.817 3.210 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.842 -16.258 2.937 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.672 -18.240 2.270 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.951 -18.698 1.164 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.425 -16.724 -0.242 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.322 -15.512 0.124 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.474 -15.268 1.459 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.097 -16.377 1.663 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.315 -17.609 -1.144 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.098 -18.577 0.334 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.468 -18.907 -0.752 1.00 0.00 H new ATOM 440 N GLN A 27 -5.352 -17.051 0.954 1.00 0.00 N ATOM 441 CA GLN A 27 -6.370 -16.520 0.043 1.00 0.00 C ATOM 442 C GLN A 27 -6.971 -15.257 0.610 1.00 0.00 C ATOM 443 O GLN A 27 -6.917 -14.200 -0.014 1.00 0.00 O ATOM 444 CB GLN A 27 -7.491 -17.533 -0.191 1.00 0.00 C ATOM 445 CG GLN A 27 -7.075 -18.819 -0.873 1.00 0.00 C ATOM 446 CD GLN A 27 -8.234 -19.788 -1.040 1.00 0.00 C ATOM 447 OE1 GLN A 27 -9.428 -19.275 -1.215 1.00 0.00 O flip ATOM 448 NE2 GLN A 27 -8.046 -21.000 -1.023 1.00 0.00 N flip ATOM 0 H GLN A 27 -5.472 -18.040 1.174 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.879 -16.308 -0.907 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.940 -17.781 0.771 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.267 -17.058 -0.792 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.654 -18.588 -1.852 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.287 -19.297 -0.291 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.105 -21.368 -0.885 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.831 -21.640 -1.147 1.00 0.00 H new ATOM 457 N GLU A 28 -7.486 -15.368 1.814 1.00 0.00 N ATOM 458 CA GLU A 28 -8.091 -14.263 2.499 1.00 0.00 C ATOM 459 C GLU A 28 -7.123 -13.131 2.751 1.00 0.00 C ATOM 460 O GLU A 28 -7.457 -11.966 2.499 1.00 0.00 O ATOM 461 CB GLU A 28 -8.710 -14.738 3.790 1.00 0.00 C ATOM 462 CG GLU A 28 -10.011 -15.463 3.581 1.00 0.00 C ATOM 463 CD GLU A 28 -11.109 -14.509 3.173 1.00 0.00 C ATOM 464 OE1 GLU A 28 -11.170 -14.105 1.989 1.00 0.00 O ATOM 465 OE2 GLU A 28 -11.929 -14.130 4.045 1.00 0.00 O ATOM 0 H GLU A 28 -7.493 -16.239 2.345 1.00 0.00 H new ATOM 0 HA GLU A 28 -8.869 -13.862 1.849 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.010 -15.398 4.302 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -8.877 -13.882 4.444 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.885 -16.227 2.813 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -10.295 -15.977 4.499 1.00 0.00 H new ATOM 472 N CYS A 29 -5.936 -13.466 3.199 1.00 0.00 N ATOM 473 CA CYS A 29 -4.947 -12.473 3.545 1.00 0.00 C ATOM 474 C CYS A 29 -4.521 -11.663 2.310 1.00 0.00 C ATOM 475 O CYS A 29 -4.624 -10.441 2.305 1.00 0.00 O ATOM 476 CB CYS A 29 -3.738 -13.135 4.215 1.00 0.00 C ATOM 477 SG CYS A 29 -2.593 -11.983 5.067 1.00 0.00 S ATOM 0 H CYS A 29 -5.630 -14.430 3.333 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.394 -11.778 4.256 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.098 -13.866 4.939 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.179 -13.685 3.458 1.00 0.00 H new ATOM 482 N GLN A 30 -4.112 -12.332 1.243 1.00 0.00 N ATOM 483 CA GLN A 30 -3.646 -11.605 0.067 1.00 0.00 C ATOM 484 C GLN A 30 -4.793 -10.900 -0.664 1.00 0.00 C ATOM 485 O GLN A 30 -4.606 -9.806 -1.201 1.00 0.00 O ATOM 486 CB GLN A 30 -2.830 -12.483 -0.888 1.00 0.00 C ATOM 487 CG GLN A 30 -3.586 -13.658 -1.487 1.00 0.00 C ATOM 488 CD GLN A 30 -2.768 -14.431 -2.500 1.00 0.00 C ATOM 489 OE1 GLN A 30 -1.468 -14.465 -2.325 1.00 0.00 O flip ATOM 490 NE2 GLN A 30 -3.314 -15.005 -3.440 1.00 0.00 N flip ATOM 0 H GLN A 30 -4.092 -13.349 1.164 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.970 -10.834 0.438 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.456 -11.860 -1.700 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.961 -12.865 -0.353 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.894 -14.331 -0.687 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.495 -13.293 -1.964 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.327 -14.958 -3.547 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.754 -15.528 -4.113 1.00 0.00 H new ATOM 499 N GLN A 31 -5.987 -11.488 -0.629 1.00 0.00 N ATOM 500 CA GLN A 31 -7.141 -10.888 -1.286 1.00 0.00 C ATOM 501 C GLN A 31 -7.542 -9.611 -0.570 1.00 0.00 C ATOM 502 O GLN A 31 -7.946 -8.631 -1.204 1.00 0.00 O ATOM 503 CB GLN A 31 -8.320 -11.849 -1.318 1.00 0.00 C ATOM 504 CG GLN A 31 -9.503 -11.364 -2.136 1.00 0.00 C ATOM 505 CD GLN A 31 -10.677 -12.303 -2.059 1.00 0.00 C ATOM 506 OE1 GLN A 31 -10.517 -13.500 -1.873 1.00 0.00 O ATOM 507 NE2 GLN A 31 -11.862 -11.781 -2.218 1.00 0.00 N ATOM 0 H GLN A 31 -6.178 -12.372 -0.156 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.859 -10.658 -2.313 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -7.983 -12.805 -1.720 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.651 -12.032 -0.296 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.806 -10.378 -1.783 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -9.200 -11.250 -3.177 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -11.961 -10.777 -2.371 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.690 -12.376 -2.189 1.00 0.00 H new ATOM 516 N ARG A 32 -7.405 -9.597 0.755 1.00 0.00 N ATOM 517 CA ARG A 32 -7.761 -8.410 1.497 1.00 0.00 C ATOM 518 C ARG A 32 -6.743 -7.327 1.249 1.00 0.00 C ATOM 519 O ARG A 32 -7.079 -6.149 1.265 1.00 0.00 O ATOM 520 CB ARG A 32 -7.977 -8.667 2.995 1.00 0.00 C ATOM 521 CG ARG A 32 -6.751 -8.964 3.830 1.00 0.00 C ATOM 522 CD ARG A 32 -7.161 -9.318 5.242 1.00 0.00 C ATOM 523 NE ARG A 32 -6.029 -9.520 6.145 1.00 0.00 N ATOM 524 CZ ARG A 32 -6.118 -10.128 7.338 1.00 0.00 C ATOM 525 NH1 ARG A 32 -7.278 -10.657 7.738 1.00 0.00 N ATOM 526 NH2 ARG A 32 -5.058 -10.190 8.135 1.00 0.00 N ATOM 0 H ARG A 32 -7.059 -10.376 1.316 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.730 -8.074 1.128 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.471 -7.793 3.420 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.667 -9.505 3.098 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -6.190 -9.788 3.388 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -6.090 -8.098 3.841 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.794 -8.524 5.638 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -7.764 -10.226 5.220 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.115 -9.177 5.850 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.099 -10.599 7.136 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.342 -11.118 8.645 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.174 -9.775 7.841 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.128 -10.653 9.041 1.00 0.00 H new ATOM 540 N CYS A 33 -5.506 -7.740 0.975 1.00 0.00 N ATOM 541 CA CYS A 33 -4.443 -6.811 0.584 1.00 0.00 C ATOM 542 C CYS A 33 -4.812 -6.134 -0.725 1.00 0.00 C ATOM 543 O CYS A 33 -4.596 -4.940 -0.887 1.00 0.00 O ATOM 544 CB CYS A 33 -3.093 -7.520 0.413 1.00 0.00 C ATOM 545 SG CYS A 33 -2.441 -8.307 1.911 1.00 0.00 S ATOM 0 H CYS A 33 -5.213 -8.716 1.017 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.343 -6.076 1.382 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.195 -8.279 -0.362 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.362 -6.795 0.055 1.00 0.00 H new ATOM 550 N GLN A 34 -5.400 -6.910 -1.648 1.00 0.00 N ATOM 551 CA GLN A 34 -5.853 -6.380 -2.934 1.00 0.00 C ATOM 552 C GLN A 34 -6.900 -5.299 -2.704 1.00 0.00 C ATOM 553 O GLN A 34 -6.857 -4.235 -3.307 1.00 0.00 O ATOM 554 CB GLN A 34 -6.443 -7.489 -3.814 1.00 0.00 C ATOM 555 CG GLN A 34 -5.469 -8.594 -4.211 1.00 0.00 C ATOM 556 CD GLN A 34 -4.255 -8.088 -4.974 1.00 0.00 C ATOM 557 OE1 GLN A 34 -4.313 -7.068 -5.671 1.00 0.00 O ATOM 558 NE2 GLN A 34 -3.167 -8.811 -4.883 1.00 0.00 N ATOM 0 H GLN A 34 -5.571 -7.908 -1.523 1.00 0.00 H new ATOM 0 HA GLN A 34 -4.991 -5.956 -3.450 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.283 -7.940 -3.286 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.842 -7.036 -4.721 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -5.133 -9.112 -3.312 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -5.994 -9.327 -4.824 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -3.157 -9.646 -4.298 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.329 -8.539 -5.397 1.00 0.00 H new ATOM 567 N GLN A 35 -7.822 -5.576 -1.797 1.00 0.00 N ATOM 568 CA GLN A 35 -8.848 -4.612 -1.444 1.00 0.00 C ATOM 569 C GLN A 35 -8.243 -3.378 -0.796 1.00 0.00 C ATOM 570 O GLN A 35 -8.573 -2.271 -1.171 1.00 0.00 O ATOM 571 CB GLN A 35 -9.922 -5.238 -0.557 1.00 0.00 C ATOM 572 CG GLN A 35 -10.743 -6.306 -1.259 1.00 0.00 C ATOM 573 CD GLN A 35 -11.437 -5.769 -2.500 1.00 0.00 C ATOM 574 OE1 GLN A 35 -12.556 -5.276 -2.438 1.00 0.00 O ATOM 575 NE2 GLN A 35 -10.789 -5.875 -3.626 1.00 0.00 N ATOM 0 H GLN A 35 -7.880 -6.461 -1.292 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.333 -4.295 -2.367 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.447 -5.675 0.321 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.590 -4.454 -0.201 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -10.094 -7.137 -1.537 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.489 -6.701 -0.569 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.858 -6.291 -3.641 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.213 -5.542 -4.492 1.00 0.00 H new ATOM 584 N GLU A 36 -7.322 -3.585 0.143 1.00 0.00 N ATOM 585 CA GLU A 36 -6.618 -2.482 0.821 1.00 0.00 C ATOM 586 C GLU A 36 -5.920 -1.582 -0.182 1.00 0.00 C ATOM 587 O GLU A 36 -5.943 -0.351 -0.060 1.00 0.00 O ATOM 588 CB GLU A 36 -5.594 -3.029 1.801 1.00 0.00 C ATOM 589 CG GLU A 36 -6.193 -3.694 3.023 1.00 0.00 C ATOM 590 CD GLU A 36 -7.054 -2.755 3.831 1.00 0.00 C ATOM 591 OE1 GLU A 36 -8.282 -2.715 3.622 1.00 0.00 O ATOM 592 OE2 GLU A 36 -6.517 -2.054 4.711 1.00 0.00 O ATOM 0 H GLU A 36 -7.039 -4.513 0.459 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.363 -1.897 1.361 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.962 -3.750 1.283 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.948 -2.214 2.126 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.790 -4.550 2.710 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -5.391 -4.078 3.653 1.00 0.00 H new ATOM 599 N TYR A 37 -5.299 -2.214 -1.148 1.00 0.00 N ATOM 600 CA TYR A 37 -4.651 -1.549 -2.262 1.00 0.00 C ATOM 601 C TYR A 37 -5.626 -0.624 -2.975 1.00 0.00 C ATOM 602 O TYR A 37 -5.366 0.549 -3.129 1.00 0.00 O ATOM 603 CB TYR A 37 -4.095 -2.604 -3.232 1.00 0.00 C ATOM 604 CG TYR A 37 -3.543 -2.058 -4.531 1.00 0.00 C ATOM 605 CD1 TYR A 37 -2.441 -1.237 -4.542 1.00 0.00 C ATOM 606 CD2 TYR A 37 -4.123 -2.391 -5.750 1.00 0.00 C ATOM 607 CE1 TYR A 37 -1.925 -0.751 -5.722 1.00 0.00 C ATOM 608 CE2 TYR A 37 -3.608 -1.905 -6.936 1.00 0.00 C ATOM 609 CZ TYR A 37 -2.506 -1.085 -6.909 1.00 0.00 C ATOM 610 OH TYR A 37 -1.976 -0.602 -8.087 1.00 0.00 O ATOM 0 H TYR A 37 -5.226 -3.231 -1.186 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.828 -0.941 -1.886 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.306 -3.160 -2.726 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.888 -3.315 -3.463 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -1.971 -0.968 -3.608 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.987 -3.038 -5.770 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -1.060 -0.105 -5.707 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -4.068 -2.168 -7.877 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.504 -0.933 -8.843 1.00 0.00 H new