USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 312 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.55 X(o=-0.55,f=-0.8) USER MOD Single : A 16 GLN : amide:sc= -0.157 X(o=-0.16,f=-0.022) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= -0.456 K(o=-0.46,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 3 5.843 -3.478 -6.238 1.00 0.00 N ATOM 96 CA VAL A 3 4.429 -3.426 -5.887 1.00 0.00 C ATOM 97 C VAL A 3 3.723 -4.725 -6.257 1.00 0.00 C ATOM 98 O VAL A 3 2.724 -5.098 -5.641 1.00 0.00 O ATOM 99 CB VAL A 3 3.720 -2.251 -6.586 1.00 0.00 C ATOM 100 CG1 VAL A 3 3.840 -2.377 -8.097 1.00 0.00 C ATOM 101 CG2 VAL A 3 2.260 -2.182 -6.163 1.00 0.00 C ATOM 0 HA VAL A 3 4.376 -3.282 -4.808 1.00 0.00 H new ATOM 0 HB VAL A 3 4.207 -1.324 -6.283 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.333 -1.538 -8.573 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.893 -2.373 -8.380 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.380 -3.310 -8.422 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.774 -1.346 -6.666 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.758 -3.111 -6.435 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.200 -2.040 -5.084 1.00 0.00 H new ATOM 111 N ARG A 4 4.248 -5.410 -7.267 1.00 0.00 N ATOM 112 CA ARG A 4 3.667 -6.668 -7.721 1.00 0.00 C ATOM 113 C ARG A 4 3.828 -7.754 -6.662 1.00 0.00 C ATOM 114 O ARG A 4 3.048 -8.706 -6.611 1.00 0.00 O ATOM 115 CB ARG A 4 4.323 -7.115 -9.029 1.00 0.00 C ATOM 116 CG ARG A 4 3.729 -6.458 -10.264 1.00 0.00 C ATOM 117 CD ARG A 4 4.402 -6.951 -11.535 1.00 0.00 C ATOM 118 NE ARG A 4 4.273 -8.397 -11.697 1.00 0.00 N ATOM 119 CZ ARG A 4 5.019 -9.112 -12.532 1.00 0.00 C ATOM 120 NH1 ARG A 4 5.943 -8.519 -13.276 1.00 0.00 N ATOM 121 NH2 ARG A 4 4.843 -10.424 -12.622 1.00 0.00 N ATOM 0 H ARG A 4 5.075 -5.115 -7.787 1.00 0.00 H new ATOM 0 HA ARG A 4 2.603 -6.507 -7.893 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.389 -6.891 -8.986 1.00 0.00 H new ATOM 0 HB3 ARG A 4 4.228 -8.197 -9.122 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.661 -6.669 -10.311 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.837 -5.376 -10.190 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.962 -6.449 -12.397 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.458 -6.681 -11.514 1.00 0.00 H new ATOM 0 HE ARG A 4 3.572 -8.884 -11.139 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.083 -7.511 -13.208 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.514 -9.071 -13.916 1.00 0.00 H new ATOM 0 HH21 ARG A 4 4.135 -10.884 -12.050 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.416 -10.973 -13.263 1.00 0.00 H new ATOM 135 N ARG A 5 4.843 -7.605 -5.818 1.00 0.00 N ATOM 136 CA ARG A 5 5.107 -8.574 -4.761 1.00 0.00 C ATOM 137 C ARG A 5 4.577 -8.073 -3.420 1.00 0.00 C ATOM 138 O ARG A 5 5.150 -8.361 -2.368 1.00 0.00 O ATOM 139 CB ARG A 5 6.608 -8.851 -4.657 1.00 0.00 C ATOM 140 CG ARG A 5 7.127 -9.802 -5.723 1.00 0.00 C ATOM 141 CD ARG A 5 8.368 -10.543 -5.252 1.00 0.00 C ATOM 142 NE ARG A 5 8.747 -11.615 -6.170 1.00 0.00 N ATOM 143 CZ ARG A 5 9.896 -12.276 -6.093 1.00 0.00 C ATOM 144 NH1 ARG A 5 10.774 -11.978 -5.145 1.00 0.00 N ATOM 145 NH2 ARG A 5 10.168 -13.239 -6.964 1.00 0.00 N ATOM 0 H ARG A 5 5.496 -6.822 -5.845 1.00 0.00 H new ATOM 0 HA ARG A 5 4.590 -9.500 -5.014 1.00 0.00 H new ATOM 0 HB2 ARG A 5 7.149 -7.907 -4.729 1.00 0.00 H new ATOM 0 HB3 ARG A 5 6.825 -9.268 -3.673 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.349 -10.520 -5.981 1.00 0.00 H new ATOM 0 HG3 ARG A 5 7.358 -9.243 -6.630 1.00 0.00 H new ATOM 0 HD2 ARG A 5 9.195 -9.840 -5.155 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.187 -10.961 -4.262 1.00 0.00 H new ATOM 0 HE ARG A 5 8.093 -11.869 -6.910 1.00 0.00 H new ATOM 0 HH11 ARG A 5 10.567 -11.239 -4.473 1.00 0.00 H new ATOM 0 HH12 ARG A 5 11.656 -12.487 -5.088 1.00 0.00 H new ATOM 0 HH21 ARG A 5 9.494 -13.472 -7.693 1.00 0.00 H new ATOM 0 HH22 ARG A 5 11.051 -13.746 -6.904 1.00 0.00 H new ATOM 159 N LEU A 6 3.482 -7.323 -3.465 1.00 0.00 N ATOM 160 CA LEU A 6 2.875 -6.782 -2.254 1.00 0.00 C ATOM 161 C LEU A 6 1.392 -7.135 -2.184 1.00 0.00 C ATOM 162 O LEU A 6 0.586 -6.635 -2.968 1.00 0.00 O ATOM 163 CB LEU A 6 3.052 -5.263 -2.206 1.00 0.00 C ATOM 164 CG LEU A 6 4.483 -4.760 -2.020 1.00 0.00 C ATOM 165 CD1 LEU A 6 4.546 -3.251 -2.199 1.00 0.00 C ATOM 166 CD2 LEU A 6 5.015 -5.159 -0.651 1.00 0.00 C ATOM 0 H LEU A 6 2.996 -7.075 -4.327 1.00 0.00 H new ATOM 0 HA LEU A 6 3.377 -7.228 -1.395 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.657 -4.842 -3.131 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.442 -4.872 -1.392 1.00 0.00 H new ATOM 0 HG LEU A 6 5.112 -5.222 -2.781 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.573 -2.911 -2.063 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.207 -2.989 -3.201 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.904 -2.770 -1.461 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.035 -4.792 -0.536 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.384 -4.726 0.125 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.007 -6.245 -0.560 1.00 0.00 H new ATOM 178 N LYS A 7 1.040 -7.999 -1.238 1.00 0.00 N ATOM 179 CA LYS A 7 -0.346 -8.417 -1.061 1.00 0.00 C ATOM 180 C LYS A 7 -1.273 -7.209 -0.980 1.00 0.00 C ATOM 181 O LYS A 7 -0.817 -6.067 -0.922 1.00 0.00 O ATOM 182 CB LYS A 7 -0.486 -9.267 0.204 1.00 0.00 C ATOM 183 CG LYS A 7 0.257 -10.590 0.134 1.00 0.00 C ATOM 184 CD LYS A 7 -0.474 -11.594 -0.742 1.00 0.00 C ATOM 185 CE LYS A 7 0.462 -12.685 -1.238 1.00 0.00 C ATOM 186 NZ LYS A 7 1.164 -12.287 -2.490 1.00 0.00 N ATOM 0 H LYS A 7 1.695 -8.424 -0.582 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.632 -9.014 -1.927 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.117 -8.697 1.057 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.543 -9.463 0.385 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.260 -10.425 -0.259 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.372 -10.998 1.138 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.292 -12.043 -0.178 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.919 -11.080 -1.594 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.197 -12.911 -0.466 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.106 -13.598 -1.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.792 -13.057 -2.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.464 -12.095 -3.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.727 -11.430 -2.315 1.00 0.00 H new ATOM 200 N VAL A 8 -2.577 -7.468 -0.975 1.00 0.00 N ATOM 201 CA VAL A 8 -3.568 -6.401 -0.898 1.00 0.00 C ATOM 202 C VAL A 8 -3.386 -5.572 0.368 1.00 0.00 C ATOM 203 O VAL A 8 -3.519 -4.350 0.346 1.00 0.00 O ATOM 204 CB VAL A 8 -5.001 -6.964 -0.929 1.00 0.00 C ATOM 205 CG1 VAL A 8 -5.118 -8.071 -1.965 1.00 0.00 C ATOM 206 CG2 VAL A 8 -5.405 -7.467 0.449 1.00 0.00 C ATOM 0 H VAL A 8 -2.972 -8.407 -1.023 1.00 0.00 H new ATOM 0 HA VAL A 8 -3.417 -5.764 -1.770 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.682 -6.161 -1.212 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -6.138 -8.456 -1.972 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.873 -7.675 -2.950 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.427 -8.877 -1.716 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.420 -7.861 0.409 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.721 -8.256 0.763 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.363 -6.645 1.163 1.00 0.00 H new ATOM 216 N ASN A 9 -3.081 -6.247 1.472 1.00 0.00 N ATOM 217 CA ASN A 9 -2.881 -5.573 2.749 1.00 0.00 C ATOM 218 C ASN A 9 -1.622 -4.711 2.718 1.00 0.00 C ATOM 219 O ASN A 9 -1.580 -3.636 3.315 1.00 0.00 O ATOM 220 CB ASN A 9 -2.783 -6.598 3.881 1.00 0.00 C ATOM 221 CG ASN A 9 -1.790 -7.702 3.577 1.00 0.00 C ATOM 222 OD1 ASN A 9 -2.135 -8.710 2.959 1.00 0.00 O ATOM 223 ND2 ASN A 9 -0.548 -7.517 4.010 1.00 0.00 N ATOM 0 H ASN A 9 -2.967 -7.260 1.507 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.739 -4.925 2.928 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.489 -6.092 4.801 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -3.766 -7.035 4.057 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.164 -8.226 3.834 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.306 -6.666 4.518 1.00 0.00 H new ATOM 230 N GLU A 10 -0.600 -5.192 2.018 1.00 0.00 N ATOM 231 CA GLU A 10 0.660 -4.466 1.909 1.00 0.00 C ATOM 232 C GLU A 10 0.464 -3.145 1.171 1.00 0.00 C ATOM 233 O GLU A 10 0.975 -2.105 1.589 1.00 0.00 O ATOM 234 CB GLU A 10 1.705 -5.317 1.185 1.00 0.00 C ATOM 235 CG GLU A 10 2.169 -6.522 1.987 1.00 0.00 C ATOM 236 CD GLU A 10 3.112 -6.144 3.113 1.00 0.00 C ATOM 237 OE1 GLU A 10 3.967 -5.259 2.901 1.00 0.00 O ATOM 238 OE2 GLU A 10 2.994 -6.734 4.208 1.00 0.00 O ATOM 0 H GLU A 10 -0.620 -6.081 1.518 1.00 0.00 H new ATOM 0 HA GLU A 10 1.014 -4.251 2.917 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.289 -5.660 0.237 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.568 -4.694 0.948 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.301 -7.034 2.401 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.667 -7.227 1.322 1.00 0.00 H new ATOM 245 N LEU A 11 -0.278 -3.194 0.070 1.00 0.00 N ATOM 246 CA LEU A 11 -0.542 -2.002 -0.729 1.00 0.00 C ATOM 247 C LEU A 11 -1.403 -1.008 0.044 1.00 0.00 C ATOM 248 O LEU A 11 -1.196 0.203 -0.037 1.00 0.00 O ATOM 249 CB LEU A 11 -1.234 -2.384 -2.038 1.00 0.00 C ATOM 250 CG LEU A 11 -0.561 -3.486 -2.856 1.00 0.00 C ATOM 251 CD1 LEU A 11 -1.544 -4.093 -3.845 1.00 0.00 C ATOM 252 CD2 LEU A 11 0.660 -2.941 -3.582 1.00 0.00 C ATOM 0 H LEU A 11 -0.708 -4.046 -0.290 1.00 0.00 H new ATOM 0 HA LEU A 11 0.413 -1.528 -0.956 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.252 -2.699 -1.809 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.309 -1.492 -2.660 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.233 -4.270 -2.173 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.047 -4.876 -4.418 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.388 -4.520 -3.303 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.903 -3.319 -4.523 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.126 -3.739 -4.159 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.356 -2.138 -4.253 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.374 -2.555 -2.854 1.00 0.00 H new ATOM 264 N ARG A 12 -2.368 -1.528 0.795 1.00 0.00 N ATOM 265 CA ARG A 12 -3.260 -0.687 1.583 1.00 0.00 C ATOM 266 C ARG A 12 -2.480 0.101 2.631 1.00 0.00 C ATOM 267 O ARG A 12 -2.690 1.301 2.803 1.00 0.00 O ATOM 268 CB ARG A 12 -4.332 -1.540 2.265 1.00 0.00 C ATOM 269 CG ARG A 12 -5.480 -1.925 1.346 1.00 0.00 C ATOM 270 CD ARG A 12 -6.466 -2.849 2.043 1.00 0.00 C ATOM 271 NE ARG A 12 -7.793 -2.791 1.436 1.00 0.00 N ATOM 272 CZ ARG A 12 -8.134 -3.474 0.350 1.00 0.00 C ATOM 273 NH1 ARG A 12 -7.251 -4.263 -0.246 1.00 0.00 N ATOM 274 NH2 ARG A 12 -9.362 -3.370 -0.143 1.00 0.00 N ATOM 0 H ARG A 12 -2.552 -2.528 0.874 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.743 0.019 0.907 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.869 -2.447 2.654 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.730 -0.993 3.120 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.997 -1.026 1.011 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.086 -2.416 0.456 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.094 -3.873 2.003 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.537 -2.576 3.096 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.496 -2.193 1.870 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.306 -4.347 0.130 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.516 -4.786 -1.080 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.045 -2.765 0.313 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.623 -3.895 -0.978 1.00 0.00 H new ATOM 288 N GLU A 13 -1.579 -0.584 3.329 1.00 0.00 N ATOM 289 CA GLU A 13 -0.768 0.052 4.361 1.00 0.00 C ATOM 290 C GLU A 13 0.167 1.094 3.753 1.00 0.00 C ATOM 291 O GLU A 13 0.351 2.176 4.309 1.00 0.00 O ATOM 292 CB GLU A 13 0.045 -0.997 5.121 1.00 0.00 C ATOM 293 CG GLU A 13 0.948 -1.831 4.229 1.00 0.00 C ATOM 294 CD GLU A 13 1.988 -2.608 5.013 1.00 0.00 C ATOM 295 OE1 GLU A 13 2.942 -1.980 5.517 1.00 0.00 O ATOM 296 OE2 GLU A 13 1.846 -3.844 5.122 1.00 0.00 O ATOM 0 H GLU A 13 -1.393 -1.578 3.199 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.440 0.554 5.057 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.654 -0.497 5.874 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.639 -1.659 5.652 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.339 -2.527 3.652 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.450 -1.178 3.515 1.00 0.00 H new ATOM 303 N GLU A 14 0.754 0.757 2.609 1.00 0.00 N ATOM 304 CA GLU A 14 1.671 1.663 1.927 1.00 0.00 C ATOM 305 C GLU A 14 0.942 2.912 1.441 1.00 0.00 C ATOM 306 O GLU A 14 1.415 4.034 1.627 1.00 0.00 O ATOM 307 CB GLU A 14 2.337 0.955 0.745 1.00 0.00 C ATOM 308 CG GLU A 14 3.518 0.086 1.142 1.00 0.00 C ATOM 309 CD GLU A 14 4.396 0.740 2.192 1.00 0.00 C ATOM 310 OE1 GLU A 14 5.046 1.757 1.872 1.00 0.00 O ATOM 311 OE2 GLU A 14 4.433 0.233 3.333 1.00 0.00 O ATOM 0 H GLU A 14 0.611 -0.135 2.136 1.00 0.00 H new ATOM 0 HA GLU A 14 2.438 1.966 2.639 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.596 0.337 0.239 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.673 1.703 0.027 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.151 -0.867 1.523 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.117 -0.133 0.258 1.00 0.00 H new ATOM 318 N LEU A 15 -0.214 2.710 0.817 1.00 0.00 N ATOM 319 CA LEU A 15 -1.010 3.818 0.303 1.00 0.00 C ATOM 320 C LEU A 15 -1.511 4.702 1.441 1.00 0.00 C ATOM 321 O LEU A 15 -1.510 5.928 1.333 1.00 0.00 O ATOM 322 CB LEU A 15 -2.195 3.289 -0.506 1.00 0.00 C ATOM 323 CG LEU A 15 -1.858 2.667 -1.862 1.00 0.00 C ATOM 324 CD1 LEU A 15 -3.036 1.861 -2.387 1.00 0.00 C ATOM 325 CD2 LEU A 15 -1.460 3.745 -2.859 1.00 0.00 C ATOM 0 H LEU A 15 -0.620 1.789 0.655 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.374 4.419 -0.347 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.715 2.543 0.095 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.893 4.110 -0.669 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.012 1.992 -1.731 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.778 1.426 -3.353 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.275 1.064 -1.682 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.901 2.514 -2.503 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.224 3.284 -3.818 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.285 4.445 -2.986 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.585 4.279 -2.488 1.00 0.00 H new ATOM 337 N GLN A 16 -1.936 4.071 2.530 1.00 0.00 N ATOM 338 CA GLN A 16 -2.438 4.801 3.688 1.00 0.00 C ATOM 339 C GLN A 16 -1.355 5.697 4.279 1.00 0.00 C ATOM 340 O GLN A 16 -1.604 6.858 4.605 1.00 0.00 O ATOM 341 CB GLN A 16 -2.946 3.826 4.752 1.00 0.00 C ATOM 342 CG GLN A 16 -4.074 4.387 5.603 1.00 0.00 C ATOM 343 CD GLN A 16 -3.570 5.137 6.819 1.00 0.00 C ATOM 344 OE1 GLN A 16 -3.890 6.310 7.016 1.00 0.00 O ATOM 345 NE2 GLN A 16 -2.777 4.464 7.644 1.00 0.00 N ATOM 0 H GLN A 16 -1.943 3.056 2.635 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.264 5.430 3.358 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.290 2.915 4.263 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.117 3.546 5.402 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.684 5.056 4.996 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.720 3.571 5.926 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.537 3.493 7.442 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.407 4.918 8.480 1.00 0.00 H new ATOM 354 N ARG A 17 -0.151 5.151 4.414 1.00 0.00 N ATOM 355 CA ARG A 17 0.971 5.900 4.967 1.00 0.00 C ATOM 356 C ARG A 17 1.323 7.088 4.076 1.00 0.00 C ATOM 357 O ARG A 17 1.923 8.062 4.531 1.00 0.00 O ATOM 358 CB ARG A 17 2.190 4.990 5.127 1.00 0.00 C ATOM 359 CG ARG A 17 2.066 4.002 6.275 1.00 0.00 C ATOM 360 CD ARG A 17 3.250 3.049 6.320 1.00 0.00 C ATOM 361 NE ARG A 17 4.376 3.608 7.063 1.00 0.00 N ATOM 362 CZ ARG A 17 4.470 3.579 8.388 1.00 0.00 C ATOM 363 NH1 ARG A 17 3.509 3.020 9.111 1.00 0.00 N ATOM 364 NH2 ARG A 17 5.526 4.109 8.991 1.00 0.00 N ATOM 0 H ARG A 17 0.073 4.192 4.148 1.00 0.00 H new ATOM 0 HA ARG A 17 0.677 6.277 5.947 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.345 4.439 4.200 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.075 5.607 5.284 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.998 4.545 7.218 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.143 3.432 6.168 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.942 2.110 6.781 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.567 2.816 5.303 1.00 0.00 H new ATOM 0 HE ARG A 17 5.132 4.045 6.536 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.696 2.611 8.650 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.583 2.999 10.128 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.267 4.539 8.437 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.597 4.086 10.008 1.00 0.00 H new ATOM 378 N ARG A 18 0.946 7.000 2.805 1.00 0.00 N ATOM 379 CA ARG A 18 1.223 8.066 1.850 1.00 0.00 C ATOM 380 C ARG A 18 0.073 9.068 1.804 1.00 0.00 C ATOM 381 O ARG A 18 0.284 10.262 1.600 1.00 0.00 O ATOM 382 CB ARG A 18 1.461 7.483 0.456 1.00 0.00 C ATOM 383 CG ARG A 18 2.362 8.341 -0.418 1.00 0.00 C ATOM 384 CD ARG A 18 2.775 7.605 -1.683 1.00 0.00 C ATOM 385 NE ARG A 18 3.726 8.377 -2.479 1.00 0.00 N ATOM 386 CZ ARG A 18 3.400 9.475 -3.152 1.00 0.00 C ATOM 387 NH1 ARG A 18 2.154 9.927 -3.125 1.00 0.00 N ATOM 388 NH2 ARG A 18 4.321 10.122 -3.854 1.00 0.00 N ATOM 0 H ARG A 18 0.448 6.201 2.413 1.00 0.00 H new ATOM 0 HA ARG A 18 2.123 8.587 2.177 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.904 6.492 0.557 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.501 7.354 -0.043 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.843 9.262 -0.684 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.251 8.627 0.144 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.220 6.646 -1.416 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.891 7.390 -2.283 1.00 0.00 H new ATOM 0 HE ARG A 18 4.693 8.055 -2.520 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.443 9.432 -2.587 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.906 10.770 -3.643 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.280 9.777 -3.877 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.070 10.965 -4.370 1.00 0.00 H new ATOM 402 N GLY A 19 -1.146 8.571 1.995 1.00 0.00 N ATOM 403 CA GLY A 19 -2.311 9.435 1.971 1.00 0.00 C ATOM 404 C GLY A 19 -3.166 9.222 0.737 1.00 0.00 C ATOM 405 O GLY A 19 -3.988 10.070 0.387 1.00 0.00 O ATOM 0 H GLY A 19 -1.347 7.586 2.166 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.913 9.253 2.862 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.989 10.475 2.011 1.00 0.00 H new ATOM 409 N LEU A 20 -2.971 8.087 0.073 1.00 0.00 N ATOM 410 CA LEU A 20 -3.730 7.765 -1.131 1.00 0.00 C ATOM 411 C LEU A 20 -4.885 6.821 -0.811 1.00 0.00 C ATOM 412 O LEU A 20 -4.776 5.969 0.071 1.00 0.00 O ATOM 413 CB LEU A 20 -2.814 7.132 -2.180 1.00 0.00 C ATOM 414 CG LEU A 20 -1.721 8.036 -2.750 1.00 0.00 C ATOM 415 CD1 LEU A 20 -0.729 7.224 -3.568 1.00 0.00 C ATOM 416 CD2 LEU A 20 -2.333 9.144 -3.596 1.00 0.00 C ATOM 0 H LEU A 20 -2.294 7.375 0.348 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.143 8.692 -1.529 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.339 6.256 -1.738 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.431 6.777 -3.005 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.185 8.494 -1.919 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.042 7.885 -3.966 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.267 6.468 -2.933 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.250 6.737 -4.392 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.541 9.778 -3.994 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.894 8.704 -4.421 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.003 9.744 -2.980 1.00 0.00 H new ATOM 428 N ASP A 21 -5.988 6.979 -1.534 1.00 0.00 N ATOM 429 CA ASP A 21 -7.162 6.139 -1.329 1.00 0.00 C ATOM 430 C ASP A 21 -6.762 4.676 -1.165 1.00 0.00 C ATOM 431 O ASP A 21 -5.869 4.183 -1.855 1.00 0.00 O ATOM 432 CB ASP A 21 -8.131 6.286 -2.503 1.00 0.00 C ATOM 433 CG ASP A 21 -9.566 5.992 -2.110 1.00 0.00 C ATOM 434 OD1 ASP A 21 -9.931 4.799 -2.048 1.00 0.00 O ATOM 435 OD2 ASP A 21 -10.324 6.954 -1.865 1.00 0.00 O ATOM 0 H ASP A 21 -6.094 7.681 -2.267 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.657 6.466 -0.415 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.066 7.299 -2.899 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.831 5.611 -3.304 1.00 0.00 H new ATOM 440 N THR A 22 -7.427 3.985 -0.244 1.00 0.00 N ATOM 441 CA THR A 22 -7.140 2.580 0.014 1.00 0.00 C ATOM 442 C THR A 22 -8.305 1.694 -0.410 1.00 0.00 C ATOM 443 O THR A 22 -8.609 0.696 0.246 1.00 0.00 O ATOM 444 CB THR A 22 -6.835 2.332 1.503 1.00 0.00 C ATOM 445 OG1 THR A 22 -7.856 2.922 2.316 1.00 0.00 O ATOM 446 CG2 THR A 22 -5.481 2.911 1.882 1.00 0.00 C ATOM 0 H THR A 22 -8.169 4.377 0.336 1.00 0.00 H new ATOM 0 HA THR A 22 -6.260 2.324 -0.576 1.00 0.00 H new ATOM 0 HB THR A 22 -6.812 1.255 1.672 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.656 2.759 3.261 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.288 2.723 2.938 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.703 2.440 1.282 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.480 3.985 1.698 1.00 0.00 H new ATOM 454 N ARG A 23 -8.955 2.063 -1.509 1.00 0.00 N ATOM 455 CA ARG A 23 -10.088 1.301 -2.019 1.00 0.00 C ATOM 456 C ARG A 23 -9.768 0.697 -3.383 1.00 0.00 C ATOM 457 O ARG A 23 -8.759 1.034 -4.001 1.00 0.00 O ATOM 458 CB ARG A 23 -11.326 2.194 -2.122 1.00 0.00 C ATOM 459 CG ARG A 23 -11.676 2.902 -0.823 1.00 0.00 C ATOM 460 CD ARG A 23 -12.505 4.152 -1.076 1.00 0.00 C ATOM 461 NE ARG A 23 -13.924 3.845 -1.236 1.00 0.00 N ATOM 462 CZ ARG A 23 -14.880 4.767 -1.234 1.00 0.00 C ATOM 463 NH1 ARG A 23 -14.570 6.047 -1.081 1.00 0.00 N ATOM 464 NH2 ARG A 23 -16.149 4.409 -1.385 1.00 0.00 N ATOM 0 H ARG A 23 -8.716 2.885 -2.063 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.291 0.489 -1.321 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.162 2.940 -2.900 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.176 1.588 -2.436 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -12.229 2.222 -0.174 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.761 3.172 -0.296 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.376 4.847 -0.246 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.140 4.654 -1.972 1.00 0.00 H new ATOM 0 HE ARG A 23 -14.196 2.869 -1.356 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -13.596 6.325 -0.965 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.306 6.753 -1.080 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -16.391 3.425 -1.503 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -16.883 5.118 -1.383 1.00 0.00 H new ATOM 478 N GLY A 24 -10.635 -0.198 -3.847 1.00 0.00 N ATOM 479 CA GLY A 24 -10.426 -0.834 -5.135 1.00 0.00 C ATOM 480 C GLY A 24 -9.719 -2.169 -5.013 1.00 0.00 C ATOM 481 O GLY A 24 -9.165 -2.494 -3.962 1.00 0.00 O ATOM 0 H GLY A 24 -11.478 -0.494 -3.354 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.388 -0.979 -5.626 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.840 -0.173 -5.773 1.00 0.00 H new ATOM 485 N LEU A 25 -9.739 -2.947 -6.090 1.00 0.00 N ATOM 486 CA LEU A 25 -9.096 -4.257 -6.100 1.00 0.00 C ATOM 487 C LEU A 25 -7.581 -4.120 -5.984 1.00 0.00 C ATOM 488 O LEU A 25 -7.041 -3.014 -6.024 1.00 0.00 O ATOM 489 CB LEU A 25 -9.455 -5.013 -7.380 1.00 0.00 C ATOM 490 CG LEU A 25 -10.796 -5.748 -7.371 1.00 0.00 C ATOM 491 CD1 LEU A 25 -11.337 -5.887 -8.785 1.00 0.00 C ATOM 492 CD2 LEU A 25 -10.651 -7.115 -6.717 1.00 0.00 C ATOM 0 H LEU A 25 -10.193 -2.694 -6.967 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.458 -4.820 -5.240 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.457 -4.304 -8.208 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.667 -5.738 -7.583 1.00 0.00 H new ATOM 0 HG LEU A 25 -11.506 -5.162 -6.788 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.292 -6.412 -8.759 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.479 -4.897 -9.219 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.629 -6.451 -9.392 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.615 -7.624 -6.719 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.926 -7.709 -7.273 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.308 -6.992 -5.690 1.00 0.00 H new ATOM 504 N LYS A 26 -6.899 -5.252 -5.842 1.00 0.00 N ATOM 505 CA LYS A 26 -5.446 -5.261 -5.724 1.00 0.00 C ATOM 506 C LYS A 26 -4.801 -4.529 -6.897 1.00 0.00 C ATOM 507 O LYS A 26 -3.931 -3.679 -6.707 1.00 0.00 O ATOM 508 CB LYS A 26 -4.928 -6.699 -5.660 1.00 0.00 C ATOM 509 CG LYS A 26 -3.423 -6.796 -5.477 1.00 0.00 C ATOM 510 CD LYS A 26 -2.870 -8.079 -6.074 1.00 0.00 C ATOM 511 CE LYS A 26 -1.350 -8.055 -6.136 1.00 0.00 C ATOM 512 NZ LYS A 26 -0.801 -9.298 -6.745 1.00 0.00 N ATOM 0 H LYS A 26 -7.330 -6.176 -5.806 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.178 -4.743 -4.803 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.420 -7.217 -4.837 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.208 -7.218 -6.576 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.942 -5.938 -5.947 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.181 -6.754 -4.415 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.197 -8.930 -5.477 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.274 -8.219 -7.077 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.024 -7.192 -6.716 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.947 -7.935 -5.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.237 -9.243 -6.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.091 -10.120 -6.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.165 -9.400 -7.714 1.00 0.00 H new ATOM 526 N ALA A 27 -5.233 -4.863 -8.108 1.00 0.00 N ATOM 527 CA ALA A 27 -4.700 -4.235 -9.310 1.00 0.00 C ATOM 528 C ALA A 27 -4.830 -2.717 -9.240 1.00 0.00 C ATOM 529 O ALA A 27 -3.885 -1.990 -9.543 1.00 0.00 O ATOM 530 CB ALA A 27 -5.409 -4.771 -10.545 1.00 0.00 C ATOM 0 H ALA A 27 -5.951 -5.566 -8.283 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.640 -4.480 -9.378 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.000 -4.293 -11.435 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.260 -5.849 -10.611 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.475 -4.556 -10.475 1.00 0.00 H new ATOM 536 N GLU A 28 -6.007 -2.246 -8.840 1.00 0.00 N ATOM 537 CA GLU A 28 -6.260 -0.814 -8.732 1.00 0.00 C ATOM 538 C GLU A 28 -5.297 -0.164 -7.743 1.00 0.00 C ATOM 539 O GLU A 28 -4.750 0.908 -8.004 1.00 0.00 O ATOM 540 CB GLU A 28 -7.705 -0.560 -8.297 1.00 0.00 C ATOM 541 CG GLU A 28 -8.712 -0.682 -9.428 1.00 0.00 C ATOM 542 CD GLU A 28 -8.746 0.547 -10.315 1.00 0.00 C ATOM 543 OE1 GLU A 28 -8.462 1.652 -9.807 1.00 0.00 O ATOM 544 OE2 GLU A 28 -9.056 0.405 -11.516 1.00 0.00 O ATOM 0 H GLU A 28 -6.800 -2.835 -8.586 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.100 -0.368 -9.714 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.968 -1.267 -7.510 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.775 0.438 -7.865 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -8.469 -1.555 -10.033 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -9.704 -0.851 -9.009 1.00 0.00 H new ATOM 551 N LEU A 29 -5.096 -0.821 -6.605 1.00 0.00 N ATOM 552 CA LEU A 29 -4.200 -0.308 -5.574 1.00 0.00 C ATOM 553 C LEU A 29 -2.754 -0.310 -6.060 1.00 0.00 C ATOM 554 O LEU A 29 -2.014 0.648 -5.840 1.00 0.00 O ATOM 555 CB LEU A 29 -4.324 -1.146 -4.301 1.00 0.00 C ATOM 556 CG LEU A 29 -5.698 -1.149 -3.630 1.00 0.00 C ATOM 557 CD1 LEU A 29 -5.774 -2.241 -2.574 1.00 0.00 C ATOM 558 CD2 LEU A 29 -5.994 0.211 -3.015 1.00 0.00 C ATOM 0 H LEU A 29 -5.541 -1.709 -6.373 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.488 0.720 -5.354 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.057 -2.175 -4.540 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.591 -0.785 -3.580 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.452 -1.354 -4.390 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.759 -2.228 -2.107 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.607 -3.211 -3.041 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.011 -2.067 -1.815 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.976 0.190 -2.542 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.236 0.445 -2.268 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -5.983 0.973 -3.794 1.00 0.00 H new ATOM 570 N ALA A 30 -2.359 -1.392 -6.723 1.00 0.00 N ATOM 571 CA ALA A 30 -1.004 -1.517 -7.243 1.00 0.00 C ATOM 572 C ALA A 30 -0.710 -0.434 -8.276 1.00 0.00 C ATOM 573 O ALA A 30 0.328 0.224 -8.220 1.00 0.00 O ATOM 574 CB ALA A 30 -0.796 -2.897 -7.849 1.00 0.00 C ATOM 0 H ALA A 30 -2.959 -2.195 -6.912 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.310 -1.389 -6.413 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.221 -2.976 -8.234 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.955 -3.658 -7.085 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.505 -3.047 -8.664 1.00 0.00 H new ATOM 580 N GLU A 31 -1.631 -0.256 -9.218 1.00 0.00 N ATOM 581 CA GLU A 31 -1.469 0.746 -10.265 1.00 0.00 C ATOM 582 C GLU A 31 -1.426 2.151 -9.670 1.00 0.00 C ATOM 583 O GLU A 31 -0.657 3.003 -10.116 1.00 0.00 O ATOM 584 CB GLU A 31 -2.609 0.645 -11.280 1.00 0.00 C ATOM 585 CG GLU A 31 -2.657 -0.687 -12.010 1.00 0.00 C ATOM 586 CD GLU A 31 -1.667 -0.760 -13.157 1.00 0.00 C ATOM 587 OE1 GLU A 31 -1.917 -0.116 -14.197 1.00 0.00 O ATOM 588 OE2 GLU A 31 -0.644 -1.461 -13.014 1.00 0.00 O ATOM 0 H GLU A 31 -2.497 -0.792 -9.278 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.523 0.555 -10.772 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -3.557 0.802 -10.766 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -2.506 1.447 -12.011 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.450 -1.491 -11.304 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.664 -0.851 -12.393 1.00 0.00 H new ATOM 595 N ARG A 32 -2.259 2.386 -8.661 1.00 0.00 N ATOM 596 CA ARG A 32 -2.318 3.687 -8.006 1.00 0.00 C ATOM 597 C ARG A 32 -1.054 3.944 -7.192 1.00 0.00 C ATOM 598 O ARG A 32 -0.526 5.057 -7.180 1.00 0.00 O ATOM 599 CB ARG A 32 -3.547 3.769 -7.099 1.00 0.00 C ATOM 600 CG ARG A 32 -3.348 4.659 -5.883 1.00 0.00 C ATOM 601 CD ARG A 32 -4.529 4.572 -4.929 1.00 0.00 C ATOM 602 NE ARG A 32 -5.543 5.581 -5.220 1.00 0.00 N ATOM 603 CZ ARG A 32 -6.500 5.421 -6.127 1.00 0.00 C ATOM 604 NH1 ARG A 32 -6.573 4.298 -6.828 1.00 0.00 N ATOM 605 NH2 ARG A 32 -7.387 6.386 -6.335 1.00 0.00 N ATOM 0 H ARG A 32 -2.902 1.692 -8.280 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.393 4.452 -8.779 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.391 4.143 -7.678 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.809 2.765 -6.765 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.436 4.367 -5.362 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.214 5.692 -6.205 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.976 3.580 -4.995 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.177 4.696 -3.905 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.515 6.457 -4.698 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.893 3.554 -6.671 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.309 4.178 -7.524 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.334 7.252 -5.798 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.121 6.262 -7.032 1.00 0.00 H new ATOM 619 N LEU A 33 -0.572 2.909 -6.514 1.00 0.00 N ATOM 620 CA LEU A 33 0.631 3.022 -5.696 1.00 0.00 C ATOM 621 C LEU A 33 1.854 3.300 -6.564 1.00 0.00 C ATOM 622 O LEU A 33 2.671 4.163 -6.242 1.00 0.00 O ATOM 623 CB LEU A 33 0.845 1.741 -4.888 1.00 0.00 C ATOM 624 CG LEU A 33 2.066 1.724 -3.969 1.00 0.00 C ATOM 625 CD1 LEU A 33 1.960 2.818 -2.919 1.00 0.00 C ATOM 626 CD2 LEU A 33 2.217 0.361 -3.308 1.00 0.00 C ATOM 0 H LEU A 33 -0.996 1.981 -6.514 1.00 0.00 H new ATOM 0 HA LEU A 33 0.497 3.858 -5.010 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.044 1.565 -4.282 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.927 0.906 -5.584 1.00 0.00 H new ATOM 0 HG LEU A 33 2.953 1.914 -4.573 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.838 2.790 -2.274 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.901 3.789 -3.410 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.064 2.660 -2.319 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.091 0.367 -2.657 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.327 0.142 -2.718 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.341 -0.404 -4.075 1.00 0.00 H new ATOM 638 N GLN A 34 1.972 2.566 -7.665 1.00 0.00 N ATOM 639 CA GLN A 34 3.095 2.735 -8.579 1.00 0.00 C ATOM 640 C GLN A 34 3.144 4.159 -9.123 1.00 0.00 C ATOM 641 O GLN A 34 4.221 4.729 -9.301 1.00 0.00 O ATOM 642 CB GLN A 34 2.994 1.738 -9.735 1.00 0.00 C ATOM 643 CG GLN A 34 4.309 1.518 -10.465 1.00 0.00 C ATOM 644 CD GLN A 34 5.279 0.663 -9.674 1.00 0.00 C ATOM 645 OE1 GLN A 34 5.175 0.554 -8.452 1.00 0.00 O ATOM 646 NE2 GLN A 34 6.232 0.052 -10.368 1.00 0.00 N ATOM 0 H GLN A 34 1.304 1.848 -7.946 1.00 0.00 H new ATOM 0 HA GLN A 34 4.014 2.545 -8.024 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.638 0.783 -9.350 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.248 2.093 -10.446 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.112 1.043 -11.426 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.769 2.483 -10.675 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.281 0.170 -11.380 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.915 -0.535 -9.889 1.00 0.00 H new ATOM 655 N ALA A 35 1.972 4.728 -9.385 1.00 0.00 N ATOM 656 CA ALA A 35 1.882 6.086 -9.907 1.00 0.00 C ATOM 657 C ALA A 35 2.529 7.085 -8.954 1.00 0.00 C ATOM 658 O ALA A 35 3.168 8.044 -9.385 1.00 0.00 O ATOM 659 CB ALA A 35 0.429 6.459 -10.159 1.00 0.00 C ATOM 0 H ALA A 35 1.072 4.270 -9.244 1.00 0.00 H new ATOM 0 HA ALA A 35 2.424 6.122 -10.852 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.377 7.476 -10.549 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.003 5.770 -10.884 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.129 6.399 -9.225 1.00 0.00 H new ATOM 665 N ALA A 36 2.358 6.853 -7.656 1.00 0.00 N ATOM 666 CA ALA A 36 2.927 7.732 -6.642 1.00 0.00 C ATOM 667 C ALA A 36 4.427 7.500 -6.493 1.00 0.00 C ATOM 668 O ALA A 36 5.200 8.447 -6.341 1.00 0.00 O ATOM 669 CB ALA A 36 2.224 7.524 -5.309 1.00 0.00 C ATOM 0 H ALA A 36 1.830 6.064 -7.283 1.00 0.00 H new ATOM 0 HA ALA A 36 2.776 8.762 -6.963 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.659 8.187 -4.561 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.163 7.747 -5.419 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.346 6.489 -4.991 1.00 0.00 H new ATOM 675 N LEU A 37 4.832 6.236 -6.536 1.00 0.00 N ATOM 676 CA LEU A 37 6.241 5.879 -6.405 1.00 0.00 C ATOM 677 C LEU A 37 7.051 6.418 -7.580 1.00 0.00 C ATOM 678 O LEU A 37 8.090 7.051 -7.392 1.00 0.00 O ATOM 679 CB LEU A 37 6.397 4.360 -6.318 1.00 0.00 C ATOM 680 CG LEU A 37 5.892 3.706 -5.031 1.00 0.00 C ATOM 681 CD1 LEU A 37 5.901 2.191 -5.163 1.00 0.00 C ATOM 682 CD2 LEU A 37 6.735 4.145 -3.843 1.00 0.00 C ATOM 0 H LEU A 37 4.205 5.441 -6.661 1.00 0.00 H new ATOM 0 HA LEU A 37 6.621 6.330 -5.488 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.870 3.912 -7.160 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.453 4.116 -6.436 1.00 0.00 H new ATOM 0 HG LEU A 37 4.865 4.029 -4.861 1.00 0.00 H new ATOM 0 HD11 LEU A 37 5.539 1.743 -4.238 1.00 0.00 H new ATOM 0 HD12 LEU A 37 5.254 1.894 -5.988 1.00 0.00 H new ATOM 0 HD13 LEU A 37 6.917 1.849 -5.358 1.00 0.00 H new ATOM 0 HD21 LEU A 37 6.361 3.670 -2.936 1.00 0.00 H new ATOM 0 HD22 LEU A 37 7.772 3.852 -4.005 1.00 0.00 H new ATOM 0 HD23 LEU A 37 6.676 5.228 -3.736 1.00 0.00 H new