USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=2 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= -0.0169 X(o=-0.017,f=-0.35) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) 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 :FLIP amide:sc= -1.13 F(o=-1.6,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 3 5.821 -3.540 -6.456 1.00 0.00 N ATOM 96 CA VAL A 3 4.451 -3.517 -5.956 1.00 0.00 C ATOM 97 C VAL A 3 3.768 -4.864 -6.161 1.00 0.00 C ATOM 98 O VAL A 3 3.021 -5.331 -5.301 1.00 0.00 O ATOM 99 CB VAL A 3 3.620 -2.421 -6.648 1.00 0.00 C ATOM 100 CG1 VAL A 3 3.726 -2.545 -8.160 1.00 0.00 C ATOM 101 CG2 VAL A 3 2.168 -2.492 -6.200 1.00 0.00 C ATOM 0 HA VAL A 3 4.507 -3.301 -4.889 1.00 0.00 H new ATOM 0 HB VAL A 3 4.019 -1.449 -6.358 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.132 -1.762 -8.632 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.768 -2.441 -8.461 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.354 -3.521 -8.472 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.595 -1.710 -6.699 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.755 -3.467 -6.459 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.113 -2.350 -5.121 1.00 0.00 H new ATOM 111 N ARG A 4 4.029 -5.485 -7.307 1.00 0.00 N ATOM 112 CA ARG A 4 3.439 -6.779 -7.627 1.00 0.00 C ATOM 113 C ARG A 4 3.662 -7.774 -6.491 1.00 0.00 C ATOM 114 O ARG A 4 2.820 -8.633 -6.231 1.00 0.00 O ATOM 115 CB ARG A 4 4.033 -7.328 -8.925 1.00 0.00 C ATOM 116 CG ARG A 4 5.550 -7.433 -8.904 1.00 0.00 C ATOM 117 CD ARG A 4 6.048 -8.500 -9.866 1.00 0.00 C ATOM 118 NE ARG A 4 6.303 -7.958 -11.198 1.00 0.00 N ATOM 119 CZ ARG A 4 5.364 -7.816 -12.127 1.00 0.00 C ATOM 120 NH1 ARG A 4 4.113 -8.173 -11.869 1.00 0.00 N ATOM 121 NH2 ARG A 4 5.674 -7.315 -13.315 1.00 0.00 N ATOM 0 H ARG A 4 4.645 -5.112 -8.029 1.00 0.00 H new ATOM 0 HA ARG A 4 2.366 -6.638 -7.758 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.612 -8.314 -9.119 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.733 -6.685 -9.752 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.986 -6.470 -9.170 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.886 -7.667 -7.894 1.00 0.00 H new ATOM 0 HD2 ARG A 4 6.963 -8.944 -9.474 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.310 -9.299 -9.935 1.00 0.00 H new ATOM 0 HE ARG A 4 7.255 -7.673 -11.428 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.870 -8.557 -10.956 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.394 -8.063 -12.584 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.635 -7.038 -13.517 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.952 -7.207 -14.027 1.00 0.00 H new ATOM 135 N ARG A 5 4.802 -7.651 -5.820 1.00 0.00 N ATOM 136 CA ARG A 5 5.137 -8.540 -4.714 1.00 0.00 C ATOM 137 C ARG A 5 4.379 -8.146 -3.450 1.00 0.00 C ATOM 138 O ARG A 5 4.084 -8.988 -2.602 1.00 0.00 O ATOM 139 CB ARG A 5 6.644 -8.512 -4.448 1.00 0.00 C ATOM 140 CG ARG A 5 7.485 -8.834 -5.672 1.00 0.00 C ATOM 141 CD ARG A 5 7.299 -10.278 -6.111 1.00 0.00 C ATOM 142 NE ARG A 5 8.325 -10.697 -7.063 1.00 0.00 N ATOM 143 CZ ARG A 5 8.445 -11.941 -7.514 1.00 0.00 C ATOM 144 NH1 ARG A 5 7.608 -12.883 -7.102 1.00 0.00 N ATOM 145 NH2 ARG A 5 9.404 -12.244 -8.380 1.00 0.00 N ATOM 0 H ARG A 5 5.509 -6.945 -6.023 1.00 0.00 H new ATOM 0 HA ARG A 5 4.842 -9.552 -4.992 1.00 0.00 H new ATOM 0 HB2 ARG A 5 6.921 -7.525 -4.077 1.00 0.00 H new ATOM 0 HB3 ARG A 5 6.878 -9.226 -3.659 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.211 -8.166 -6.489 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.537 -8.652 -5.450 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.328 -10.929 -5.237 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.315 -10.395 -6.564 1.00 0.00 H new ATOM 0 HE ARG A 5 8.985 -9.996 -7.400 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.869 -12.654 -6.437 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.703 -13.837 -7.450 1.00 0.00 H new ATOM 0 HH21 ARG A 5 10.049 -11.522 -8.700 1.00 0.00 H new ATOM 0 HH22 ARG A 5 9.496 -13.199 -8.726 1.00 0.00 H new ATOM 159 N LEU A 6 4.066 -6.860 -3.332 1.00 0.00 N ATOM 160 CA LEU A 6 3.342 -6.353 -2.171 1.00 0.00 C ATOM 161 C LEU A 6 1.904 -6.860 -2.162 1.00 0.00 C ATOM 162 O LEU A 6 1.085 -6.453 -2.987 1.00 0.00 O ATOM 163 CB LEU A 6 3.356 -4.823 -2.165 1.00 0.00 C ATOM 164 CG LEU A 6 4.734 -4.165 -2.103 1.00 0.00 C ATOM 165 CD1 LEU A 6 4.609 -2.654 -2.223 1.00 0.00 C ATOM 166 CD2 LEU A 6 5.448 -4.542 -0.813 1.00 0.00 C ATOM 0 H LEU A 6 4.302 -6.150 -4.025 1.00 0.00 H new ATOM 0 HA LEU A 6 3.842 -6.718 -1.274 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.848 -4.471 -3.063 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.772 -4.478 -1.312 1.00 0.00 H new ATOM 0 HG LEU A 6 5.327 -4.528 -2.942 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.600 -2.202 -2.177 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.139 -2.402 -3.174 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.998 -2.273 -1.404 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.427 -4.064 -0.786 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.858 -4.208 0.040 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.571 -5.624 -0.768 1.00 0.00 H new ATOM 178 N LYS A 7 1.601 -7.751 -1.224 1.00 0.00 N ATOM 179 CA LYS A 7 0.261 -8.312 -1.104 1.00 0.00 C ATOM 180 C LYS A 7 -0.779 -7.207 -0.948 1.00 0.00 C ATOM 181 O LYS A 7 -0.437 -6.033 -0.809 1.00 0.00 O ATOM 182 CB LYS A 7 0.190 -9.266 0.090 1.00 0.00 C ATOM 183 CG LYS A 7 1.067 -10.498 -0.062 1.00 0.00 C ATOM 184 CD LYS A 7 0.824 -11.497 1.056 1.00 0.00 C ATOM 185 CE LYS A 7 2.057 -12.346 1.322 1.00 0.00 C ATOM 186 NZ LYS A 7 1.884 -13.216 2.519 1.00 0.00 N ATOM 0 H LYS A 7 2.267 -8.100 -0.535 1.00 0.00 H new ATOM 0 HA LYS A 7 0.043 -8.866 -2.017 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.485 -8.729 0.991 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.844 -9.581 0.231 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.868 -10.971 -1.024 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.116 -10.201 -0.064 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.544 -10.966 1.966 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.014 -12.143 0.793 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.266 -12.966 0.450 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.921 -11.697 1.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.746 -13.779 2.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.709 -12.624 3.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.076 -13.853 2.371 1.00 0.00 H new ATOM 200 N VAL A 8 -2.052 -7.592 -0.969 1.00 0.00 N ATOM 201 CA VAL A 8 -3.142 -6.634 -0.827 1.00 0.00 C ATOM 202 C VAL A 8 -3.005 -5.833 0.463 1.00 0.00 C ATOM 203 O VAL A 8 -3.244 -4.626 0.484 1.00 0.00 O ATOM 204 CB VAL A 8 -4.512 -7.338 -0.838 1.00 0.00 C ATOM 205 CG1 VAL A 8 -4.629 -8.261 -2.041 1.00 0.00 C ATOM 206 CG2 VAL A 8 -4.726 -8.107 0.457 1.00 0.00 C ATOM 0 H VAL A 8 -2.353 -8.560 -1.083 1.00 0.00 H new ATOM 0 HA VAL A 8 -3.082 -5.957 -1.679 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.290 -6.579 -0.916 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.603 -8.749 -2.032 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.523 -7.680 -2.957 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.844 -9.016 -1.998 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.699 -8.598 0.432 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.943 -8.857 0.568 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.689 -7.417 1.300 1.00 0.00 H new ATOM 216 N ASN A 9 -2.618 -6.513 1.537 1.00 0.00 N ATOM 217 CA ASN A 9 -2.449 -5.864 2.832 1.00 0.00 C ATOM 218 C ASN A 9 -1.317 -4.842 2.785 1.00 0.00 C ATOM 219 O ASN A 9 -1.389 -3.792 3.422 1.00 0.00 O ATOM 220 CB ASN A 9 -2.166 -6.906 3.915 1.00 0.00 C ATOM 221 CG ASN A 9 -3.429 -7.584 4.411 1.00 0.00 C ATOM 222 OD1 ASN A 9 -4.426 -6.924 4.704 1.00 0.00 O ATOM 223 ND2 ASN A 9 -3.392 -8.907 4.507 1.00 0.00 N ATOM 0 H ASN A 9 -2.416 -7.513 1.536 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.375 -5.342 3.073 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.484 -7.659 3.521 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.661 -6.426 4.754 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.212 -9.418 4.835 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.544 -9.413 4.253 1.00 0.00 H new ATOM 230 N GLU A 10 -0.273 -5.159 2.026 1.00 0.00 N ATOM 231 CA GLU A 10 0.875 -4.268 1.896 1.00 0.00 C ATOM 232 C GLU A 10 0.499 -3.005 1.127 1.00 0.00 C ATOM 233 O GLU A 10 0.876 -1.896 1.509 1.00 0.00 O ATOM 234 CB GLU A 10 2.027 -4.985 1.190 1.00 0.00 C ATOM 235 CG GLU A 10 2.598 -6.148 1.983 1.00 0.00 C ATOM 236 CD GLU A 10 3.705 -5.723 2.928 1.00 0.00 C ATOM 237 OE1 GLU A 10 3.390 -5.327 4.070 1.00 0.00 O ATOM 238 OE2 GLU A 10 4.886 -5.785 2.526 1.00 0.00 O ATOM 0 H GLU A 10 -0.198 -6.025 1.492 1.00 0.00 H new ATOM 0 HA GLU A 10 1.195 -3.980 2.897 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.678 -5.351 0.224 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.823 -4.267 0.990 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.799 -6.620 2.555 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.983 -6.899 1.293 1.00 0.00 H new ATOM 245 N LEU A 11 -0.246 -3.180 0.041 1.00 0.00 N ATOM 246 CA LEU A 11 -0.673 -2.056 -0.784 1.00 0.00 C ATOM 247 C LEU A 11 -1.506 -1.070 0.030 1.00 0.00 C ATOM 248 O LEU A 11 -1.318 0.143 -0.065 1.00 0.00 O ATOM 249 CB LEU A 11 -1.481 -2.555 -1.983 1.00 0.00 C ATOM 250 CG LEU A 11 -0.791 -3.589 -2.873 1.00 0.00 C ATOM 251 CD1 LEU A 11 -1.806 -4.294 -3.759 1.00 0.00 C ATOM 252 CD2 LEU A 11 0.290 -2.929 -3.718 1.00 0.00 C ATOM 0 H LEU A 11 -0.567 -4.090 -0.289 1.00 0.00 H new ATOM 0 HA LEU A 11 0.218 -1.542 -1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.412 -2.986 -1.615 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.749 -1.696 -2.598 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.320 -4.334 -2.232 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.296 -5.026 -4.385 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.543 -4.800 -3.136 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.307 -3.562 -4.392 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.771 -3.680 -4.345 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.159 -2.162 -4.349 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.034 -2.472 -3.065 1.00 0.00 H new ATOM 264 N ARG A 12 -2.425 -1.599 0.830 1.00 0.00 N ATOM 265 CA ARG A 12 -3.286 -0.766 1.661 1.00 0.00 C ATOM 266 C ARG A 12 -2.471 -0.028 2.719 1.00 0.00 C ATOM 267 O ARG A 12 -2.709 1.149 2.991 1.00 0.00 O ATOM 268 CB ARG A 12 -4.362 -1.619 2.334 1.00 0.00 C ATOM 269 CG ARG A 12 -5.630 -1.763 1.509 1.00 0.00 C ATOM 270 CD ARG A 12 -6.613 -2.724 2.160 1.00 0.00 C ATOM 271 NE ARG A 12 -7.371 -2.087 3.233 1.00 0.00 N ATOM 272 CZ ARG A 12 -6.931 -1.981 4.482 1.00 0.00 C ATOM 273 NH1 ARG A 12 -5.742 -2.467 4.812 1.00 0.00 N ATOM 274 NH2 ARG A 12 -7.679 -1.387 5.403 1.00 0.00 N ATOM 0 H ARG A 12 -2.593 -2.601 0.921 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.767 -0.029 1.018 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.955 -2.610 2.535 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.614 -1.177 3.298 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.100 -0.787 1.389 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.377 -2.120 0.511 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.302 -3.104 1.406 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.071 -3.582 2.558 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.289 -1.702 3.011 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.164 -2.923 4.106 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.406 -2.385 5.771 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.593 -1.011 5.152 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.340 -1.307 6.361 1.00 0.00 H new ATOM 288 N GLU A 13 -1.510 -0.728 3.313 1.00 0.00 N ATOM 289 CA GLU A 13 -0.661 -0.139 4.343 1.00 0.00 C ATOM 290 C GLU A 13 0.221 0.960 3.757 1.00 0.00 C ATOM 291 O GLU A 13 0.348 2.040 4.334 1.00 0.00 O ATOM 292 CB GLU A 13 0.210 -1.215 4.994 1.00 0.00 C ATOM 293 CG GLU A 13 -0.553 -2.125 5.942 1.00 0.00 C ATOM 294 CD GLU A 13 -0.871 -1.455 7.264 1.00 0.00 C ATOM 295 OE1 GLU A 13 0.005 -0.739 7.793 1.00 0.00 O ATOM 296 OE2 GLU A 13 -1.997 -1.646 7.770 1.00 0.00 O ATOM 0 H GLU A 13 -1.300 -1.703 3.099 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.307 0.303 5.102 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.669 -1.821 4.213 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.021 -0.733 5.540 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.481 -2.442 5.467 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.034 -3.025 6.127 1.00 0.00 H new ATOM 303 N GLU A 14 0.827 0.675 2.609 1.00 0.00 N ATOM 304 CA GLU A 14 1.699 1.639 1.947 1.00 0.00 C ATOM 305 C GLU A 14 0.898 2.830 1.429 1.00 0.00 C ATOM 306 O GLU A 14 1.308 3.982 1.579 1.00 0.00 O ATOM 307 CB GLU A 14 2.448 0.972 0.791 1.00 0.00 C ATOM 308 CG GLU A 14 3.470 -0.058 1.242 1.00 0.00 C ATOM 309 CD GLU A 14 4.612 -0.216 0.257 1.00 0.00 C ATOM 310 OE1 GLU A 14 4.750 0.646 -0.636 1.00 0.00 O ATOM 311 OE2 GLU A 14 5.369 -1.202 0.380 1.00 0.00 O ATOM 0 H GLU A 14 0.731 -0.214 2.118 1.00 0.00 H new ATOM 0 HA GLU A 14 2.422 2.000 2.679 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.726 0.491 0.131 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.953 1.740 0.205 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.870 0.234 2.213 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.976 -1.020 1.377 1.00 0.00 H new ATOM 318 N LEU A 15 -0.247 2.545 0.818 1.00 0.00 N ATOM 319 CA LEU A 15 -1.107 3.592 0.276 1.00 0.00 C ATOM 320 C LEU A 15 -1.610 4.511 1.385 1.00 0.00 C ATOM 321 O LEU A 15 -1.750 5.717 1.187 1.00 0.00 O ATOM 322 CB LEU A 15 -2.292 2.972 -0.466 1.00 0.00 C ATOM 323 CG LEU A 15 -2.003 2.444 -1.871 1.00 0.00 C ATOM 324 CD1 LEU A 15 -3.128 1.537 -2.343 1.00 0.00 C ATOM 325 CD2 LEU A 15 -1.802 3.597 -2.843 1.00 0.00 C ATOM 0 H LEU A 15 -0.601 1.598 0.685 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.519 4.186 -0.424 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.682 2.151 0.136 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.082 3.719 -0.536 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.084 1.860 -1.836 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.904 1.171 -3.345 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.224 0.692 -1.661 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.063 2.097 -2.362 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.597 3.202 -3.838 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.704 4.209 -2.874 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.961 4.207 -2.515 1.00 0.00 H new ATOM 337 N GLN A 16 -1.877 3.932 2.551 1.00 0.00 N ATOM 338 CA GLN A 16 -2.363 4.700 3.691 1.00 0.00 C ATOM 339 C GLN A 16 -1.317 5.708 4.154 1.00 0.00 C ATOM 340 O GLN A 16 -1.647 6.837 4.519 1.00 0.00 O ATOM 341 CB GLN A 16 -2.731 3.764 4.844 1.00 0.00 C ATOM 342 CG GLN A 16 -3.644 4.403 5.878 1.00 0.00 C ATOM 343 CD GLN A 16 -4.008 3.452 7.001 1.00 0.00 C ATOM 344 OE1 GLN A 16 -4.828 2.551 6.826 1.00 0.00 O ATOM 345 NE2 GLN A 16 -3.399 3.649 8.165 1.00 0.00 N ATOM 0 H GLN A 16 -1.765 2.934 2.731 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.253 5.245 3.376 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.219 2.877 4.440 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -1.817 3.429 5.335 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.154 5.282 6.296 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.555 4.748 5.389 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.726 4.408 8.266 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.605 3.041 8.958 1.00 0.00 H new ATOM 354 N ARG A 17 -0.054 5.294 4.136 1.00 0.00 N ATOM 355 CA ARG A 17 1.041 6.160 4.556 1.00 0.00 C ATOM 356 C ARG A 17 1.234 7.308 3.569 1.00 0.00 C ATOM 357 O ARG A 17 1.676 8.394 3.944 1.00 0.00 O ATOM 358 CB ARG A 17 2.336 5.357 4.681 1.00 0.00 C ATOM 359 CG ARG A 17 2.280 4.272 5.744 1.00 0.00 C ATOM 360 CD ARG A 17 3.629 3.592 5.918 1.00 0.00 C ATOM 361 NE ARG A 17 4.673 4.537 6.306 1.00 0.00 N ATOM 362 CZ ARG A 17 5.362 5.268 5.438 1.00 0.00 C ATOM 363 NH1 ARG A 17 5.120 5.164 4.138 1.00 0.00 N ATOM 364 NH2 ARG A 17 6.297 6.107 5.868 1.00 0.00 N ATOM 0 H ARG A 17 0.236 4.364 3.835 1.00 0.00 H new ATOM 0 HA ARG A 17 0.787 6.579 5.530 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.564 4.899 3.718 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.155 6.038 4.912 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.965 4.707 6.693 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.530 3.530 5.469 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.547 2.812 6.675 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.911 3.103 4.986 1.00 0.00 H new ATOM 0 HE ARG A 17 4.884 4.641 7.298 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.403 4.521 3.803 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.651 5.727 3.474 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.487 6.191 6.867 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.825 6.668 5.200 1.00 0.00 H new ATOM 378 N ARG A 18 0.901 7.058 2.306 1.00 0.00 N ATOM 379 CA ARG A 18 1.040 8.069 1.265 1.00 0.00 C ATOM 380 C ARG A 18 -0.235 8.897 1.138 1.00 0.00 C ATOM 381 O ARG A 18 -0.430 9.607 0.152 1.00 0.00 O ATOM 382 CB ARG A 18 1.370 7.410 -0.075 1.00 0.00 C ATOM 383 CG ARG A 18 2.794 6.885 -0.162 1.00 0.00 C ATOM 384 CD ARG A 18 3.207 6.631 -1.603 1.00 0.00 C ATOM 385 NE ARG A 18 4.657 6.673 -1.772 1.00 0.00 N ATOM 386 CZ ARG A 18 5.479 5.742 -1.301 1.00 0.00 C ATOM 387 NH1 ARG A 18 4.997 4.702 -0.636 1.00 0.00 N ATOM 388 NH2 ARG A 18 6.787 5.851 -1.495 1.00 0.00 N ATOM 0 H ARG A 18 0.533 6.164 1.980 1.00 0.00 H new ATOM 0 HA ARG A 18 1.857 8.734 1.545 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.677 6.586 -0.245 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.209 8.133 -0.875 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.476 7.604 0.292 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.878 5.961 0.410 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.833 5.658 -1.921 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.745 7.377 -2.249 1.00 0.00 H new ATOM 0 HE ARG A 18 5.061 7.460 -2.280 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.992 4.615 -0.485 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.631 3.989 -0.276 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.162 6.650 -2.006 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.418 5.136 -1.133 1.00 0.00 H new ATOM 402 N GLY A 19 -1.102 8.799 2.141 1.00 0.00 N ATOM 403 CA GLY A 19 -2.348 9.542 2.121 1.00 0.00 C ATOM 404 C GLY A 19 -3.170 9.262 0.879 1.00 0.00 C ATOM 405 O GLY A 19 -3.985 10.088 0.466 1.00 0.00 O ATOM 0 H GLY A 19 -0.963 8.218 2.968 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.933 9.288 3.005 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.132 10.609 2.177 1.00 0.00 H new ATOM 409 N LEU A 20 -2.957 8.096 0.281 1.00 0.00 N ATOM 410 CA LEU A 20 -3.683 7.709 -0.923 1.00 0.00 C ATOM 411 C LEU A 20 -4.897 6.853 -0.575 1.00 0.00 C ATOM 412 O LEU A 20 -4.883 6.107 0.403 1.00 0.00 O ATOM 413 CB LEU A 20 -2.762 6.944 -1.875 1.00 0.00 C ATOM 414 CG LEU A 20 -1.393 7.574 -2.135 1.00 0.00 C ATOM 415 CD1 LEU A 20 -0.546 6.667 -3.014 1.00 0.00 C ATOM 416 CD2 LEU A 20 -1.550 8.946 -2.775 1.00 0.00 C ATOM 0 H LEU A 20 -2.287 7.401 0.610 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.030 8.617 -1.415 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.608 5.942 -1.473 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.274 6.829 -2.830 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.884 7.697 -1.179 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.424 7.132 -3.188 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.405 5.707 -2.517 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.050 6.511 -3.968 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.566 9.379 -2.953 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.079 8.847 -3.723 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.117 9.596 -2.109 1.00 0.00 H new ATOM 428 N ASP A 21 -5.945 6.965 -1.384 1.00 0.00 N ATOM 429 CA ASP A 21 -7.166 6.200 -1.164 1.00 0.00 C ATOM 430 C ASP A 21 -6.874 4.702 -1.151 1.00 0.00 C ATOM 431 O ASP A 21 -6.032 4.216 -1.907 1.00 0.00 O ATOM 432 CB ASP A 21 -8.197 6.521 -2.247 1.00 0.00 C ATOM 433 CG ASP A 21 -9.623 6.384 -1.749 1.00 0.00 C ATOM 434 OD1 ASP A 21 -10.057 7.239 -0.949 1.00 0.00 O ATOM 435 OD2 ASP A 21 -10.304 5.421 -2.159 1.00 0.00 O ATOM 0 H ASP A 21 -5.973 7.579 -2.198 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.571 6.482 -0.192 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.037 7.537 -2.607 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -8.046 5.855 -3.097 1.00 0.00 H new ATOM 440 N THR A 22 -7.575 3.975 -0.287 1.00 0.00 N ATOM 441 CA THR A 22 -7.389 2.534 -0.173 1.00 0.00 C ATOM 442 C THR A 22 -8.563 1.779 -0.787 1.00 0.00 C ATOM 443 O THR A 22 -8.896 0.675 -0.355 1.00 0.00 O ATOM 444 CB THR A 22 -7.227 2.102 1.296 1.00 0.00 C ATOM 445 OG1 THR A 22 -8.264 2.683 2.095 1.00 0.00 O ATOM 446 CG2 THR A 22 -5.869 2.522 1.837 1.00 0.00 C ATOM 0 H THR A 22 -8.277 4.361 0.344 1.00 0.00 H new ATOM 0 HA THR A 22 -6.477 2.289 -0.718 1.00 0.00 H new ATOM 0 HB THR A 22 -7.299 1.015 1.342 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.155 2.402 3.027 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.778 2.206 2.876 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.081 2.055 1.245 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.773 3.606 1.778 1.00 0.00 H new ATOM 454 N ARG A 23 -9.185 2.379 -1.796 1.00 0.00 N ATOM 455 CA ARG A 23 -10.322 1.763 -2.468 1.00 0.00 C ATOM 456 C ARG A 23 -9.908 1.187 -3.819 1.00 0.00 C ATOM 457 O ARG A 23 -8.905 1.599 -4.400 1.00 0.00 O ATOM 458 CB ARG A 23 -11.444 2.785 -2.659 1.00 0.00 C ATOM 459 CG ARG A 23 -12.035 3.292 -1.353 1.00 0.00 C ATOM 460 CD ARG A 23 -13.203 4.234 -1.599 1.00 0.00 C ATOM 461 NE ARG A 23 -14.422 3.513 -1.954 1.00 0.00 N ATOM 462 CZ ARG A 23 -15.421 4.053 -2.644 1.00 0.00 C ATOM 463 NH1 ARG A 23 -15.345 5.313 -3.051 1.00 0.00 N ATOM 464 NH2 ARG A 23 -16.498 3.333 -2.928 1.00 0.00 N ATOM 0 H ARG A 23 -8.920 3.292 -2.166 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.685 0.949 -1.841 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.060 3.632 -3.227 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.237 2.334 -3.256 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -12.368 2.447 -0.751 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -11.265 3.808 -0.780 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -13.382 4.831 -0.705 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.946 4.928 -2.399 1.00 0.00 H new ATOM 0 HE ARG A 23 -14.512 2.542 -1.656 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -14.518 5.870 -2.835 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -16.113 5.725 -3.581 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -16.560 2.364 -2.617 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.264 3.749 -3.458 1.00 0.00 H new ATOM 478 N GLY A 24 -10.689 0.232 -4.314 1.00 0.00 N ATOM 479 CA GLY A 24 -10.387 -0.385 -5.592 1.00 0.00 C ATOM 480 C GLY A 24 -9.833 -1.788 -5.443 1.00 0.00 C ATOM 481 O GLY A 24 -9.276 -2.136 -4.401 1.00 0.00 O ATOM 0 H GLY A 24 -11.526 -0.125 -3.853 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.292 -0.418 -6.199 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.666 0.232 -6.128 1.00 0.00 H new ATOM 485 N LEU A 25 -9.987 -2.597 -6.485 1.00 0.00 N ATOM 486 CA LEU A 25 -9.499 -3.972 -6.465 1.00 0.00 C ATOM 487 C LEU A 25 -7.994 -4.012 -6.222 1.00 0.00 C ATOM 488 O LEU A 25 -7.322 -2.981 -6.246 1.00 0.00 O ATOM 489 CB LEU A 25 -9.833 -4.672 -7.783 1.00 0.00 C ATOM 490 CG LEU A 25 -11.310 -4.686 -8.180 1.00 0.00 C ATOM 491 CD1 LEU A 25 -11.465 -5.065 -9.645 1.00 0.00 C ATOM 492 CD2 LEU A 25 -12.092 -5.644 -7.294 1.00 0.00 C ATOM 0 H LEU A 25 -10.446 -2.325 -7.354 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.995 -4.495 -5.647 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.268 -4.190 -8.581 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.484 -5.703 -7.723 1.00 0.00 H new ATOM 0 HG LEU A 25 -11.713 -3.683 -8.040 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.522 -5.070 -9.910 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.939 -4.340 -10.266 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.045 -6.057 -9.811 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.141 -5.641 -7.591 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.688 -6.651 -7.401 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.009 -5.328 -6.254 1.00 0.00 H new ATOM 504 N LYS A 26 -7.469 -5.211 -5.990 1.00 0.00 N ATOM 505 CA LYS A 26 -6.042 -5.388 -5.747 1.00 0.00 C ATOM 506 C LYS A 26 -5.217 -4.757 -6.864 1.00 0.00 C ATOM 507 O LYS A 26 -4.208 -4.100 -6.608 1.00 0.00 O ATOM 508 CB LYS A 26 -5.705 -6.876 -5.627 1.00 0.00 C ATOM 509 CG LYS A 26 -4.220 -7.152 -5.468 1.00 0.00 C ATOM 510 CD LYS A 26 -3.846 -8.521 -6.012 1.00 0.00 C ATOM 511 CE LYS A 26 -2.388 -8.852 -5.734 1.00 0.00 C ATOM 512 NZ LYS A 26 -2.069 -10.270 -6.057 1.00 0.00 N ATOM 0 H LYS A 26 -8.011 -6.075 -5.965 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.794 -4.889 -4.810 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.237 -7.293 -4.772 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.070 -7.395 -6.513 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.648 -6.384 -5.989 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.949 -7.092 -4.414 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.485 -9.280 -5.561 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.028 -8.549 -7.086 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.748 -8.193 -6.321 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.166 -8.660 -4.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.066 -10.455 -5.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.661 -10.899 -5.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.256 -10.447 -7.065 1.00 0.00 H new ATOM 526 N ALA A 27 -5.654 -4.959 -8.102 1.00 0.00 N ATOM 527 CA ALA A 27 -4.957 -4.407 -9.258 1.00 0.00 C ATOM 528 C ALA A 27 -4.965 -2.883 -9.226 1.00 0.00 C ATOM 529 O ALA A 27 -3.963 -2.242 -9.544 1.00 0.00 O ATOM 530 CB ALA A 27 -5.589 -4.913 -10.546 1.00 0.00 C ATOM 0 H ALA A 27 -6.487 -5.501 -8.331 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.920 -4.740 -9.220 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.059 -4.493 -11.401 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.527 -6.001 -10.579 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.635 -4.608 -10.582 1.00 0.00 H new ATOM 536 N GLU A 28 -6.100 -2.309 -8.842 1.00 0.00 N ATOM 537 CA GLU A 28 -6.237 -0.859 -8.771 1.00 0.00 C ATOM 538 C GLU A 28 -5.289 -0.273 -7.728 1.00 0.00 C ATOM 539 O GLU A 28 -4.660 0.761 -7.956 1.00 0.00 O ATOM 540 CB GLU A 28 -7.680 -0.476 -8.436 1.00 0.00 C ATOM 541 CG GLU A 28 -8.686 -0.918 -9.485 1.00 0.00 C ATOM 542 CD GLU A 28 -8.688 -0.021 -10.707 1.00 0.00 C ATOM 543 OE1 GLU A 28 -8.866 1.204 -10.542 1.00 0.00 O ATOM 544 OE2 GLU A 28 -8.512 -0.543 -11.827 1.00 0.00 O ATOM 0 H GLU A 28 -6.938 -2.826 -8.575 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.976 -0.448 -9.746 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.951 -0.917 -7.477 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.742 0.606 -8.318 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -8.462 -1.940 -9.790 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -9.683 -0.928 -9.045 1.00 0.00 H new ATOM 551 N LEU A 29 -5.192 -0.941 -6.584 1.00 0.00 N ATOM 552 CA LEU A 29 -4.321 -0.488 -5.505 1.00 0.00 C ATOM 553 C LEU A 29 -2.858 -0.523 -5.935 1.00 0.00 C ATOM 554 O LEU A 29 -2.065 0.332 -5.543 1.00 0.00 O ATOM 555 CB LEU A 29 -4.520 -1.358 -4.263 1.00 0.00 C ATOM 556 CG LEU A 29 -5.909 -1.309 -3.625 1.00 0.00 C ATOM 557 CD1 LEU A 29 -6.042 -2.379 -2.553 1.00 0.00 C ATOM 558 CD2 LEU A 29 -6.178 0.070 -3.041 1.00 0.00 C ATOM 0 H LEU A 29 -5.706 -1.798 -6.380 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.586 0.542 -5.266 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.301 -2.392 -4.529 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.787 -1.059 -3.513 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.651 -1.505 -4.399 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -7.037 -2.329 -2.110 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.893 -3.362 -3.000 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.292 -2.214 -1.779 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -7.171 0.087 -2.591 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.431 0.295 -2.280 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -6.126 0.817 -3.833 1.00 0.00 H new ATOM 570 N ALA A 30 -2.508 -1.517 -6.745 1.00 0.00 N ATOM 571 CA ALA A 30 -1.142 -1.661 -7.231 1.00 0.00 C ATOM 572 C ALA A 30 -0.744 -0.479 -8.109 1.00 0.00 C ATOM 573 O ALA A 30 0.342 0.079 -7.959 1.00 0.00 O ATOM 574 CB ALA A 30 -0.989 -2.966 -7.999 1.00 0.00 C ATOM 0 H ALA A 30 -3.152 -2.234 -7.078 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.476 -1.680 -6.368 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.037 -3.060 -8.356 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.223 -3.804 -7.343 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.671 -2.970 -8.849 1.00 0.00 H new ATOM 580 N GLU A 31 -1.631 -0.104 -9.026 1.00 0.00 N ATOM 581 CA GLU A 31 -1.370 1.011 -9.929 1.00 0.00 C ATOM 582 C GLU A 31 -1.320 2.330 -9.163 1.00 0.00 C ATOM 583 O GLU A 31 -0.482 3.189 -9.440 1.00 0.00 O ATOM 584 CB GLU A 31 -2.446 1.079 -11.014 1.00 0.00 C ATOM 585 CG GLU A 31 -2.529 -0.175 -11.869 1.00 0.00 C ATOM 586 CD GLU A 31 -1.219 -0.497 -12.560 1.00 0.00 C ATOM 587 OE1 GLU A 31 -0.243 -0.834 -11.857 1.00 0.00 O ATOM 588 OE2 GLU A 31 -1.169 -0.413 -13.805 1.00 0.00 O ATOM 0 H GLU A 31 -2.535 -0.555 -9.163 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.400 0.846 -10.399 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -3.414 1.252 -10.544 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -2.247 1.935 -11.658 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.822 -1.018 -11.243 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.310 -0.048 -12.619 1.00 0.00 H new ATOM 595 N ARG A 32 -2.223 2.484 -8.200 1.00 0.00 N ATOM 596 CA ARG A 32 -2.284 3.698 -7.396 1.00 0.00 C ATOM 597 C ARG A 32 -0.948 3.961 -6.708 1.00 0.00 C ATOM 598 O ARG A 32 -0.375 5.045 -6.833 1.00 0.00 O ATOM 599 CB ARG A 32 -3.395 3.588 -6.351 1.00 0.00 C ATOM 600 CG ARG A 32 -3.688 4.896 -5.634 1.00 0.00 C ATOM 601 CD ARG A 32 -4.919 4.782 -4.749 1.00 0.00 C ATOM 602 NE ARG A 32 -5.543 6.081 -4.508 1.00 0.00 N ATOM 603 CZ ARG A 32 -6.160 6.785 -5.450 1.00 0.00 C ATOM 604 NH1 ARG A 32 -6.236 6.319 -6.689 1.00 0.00 N ATOM 605 NH2 ARG A 32 -6.702 7.959 -5.153 1.00 0.00 N ATOM 0 H ARG A 32 -2.923 1.782 -7.958 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.502 4.534 -8.061 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.306 3.238 -6.837 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.116 2.834 -5.615 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.828 5.181 -5.028 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.838 5.689 -6.367 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.642 4.114 -5.218 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.640 4.332 -3.796 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.503 6.468 -3.565 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.820 5.417 -6.921 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.711 6.862 -7.410 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.645 8.321 -4.201 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.176 8.500 -5.877 1.00 0.00 H new ATOM 619 N LEU A 33 -0.456 2.964 -5.980 1.00 0.00 N ATOM 620 CA LEU A 33 0.813 3.088 -5.271 1.00 0.00 C ATOM 621 C LEU A 33 1.970 3.255 -6.250 1.00 0.00 C ATOM 622 O LEU A 33 2.880 4.050 -6.019 1.00 0.00 O ATOM 623 CB LEU A 33 1.049 1.860 -4.390 1.00 0.00 C ATOM 624 CG LEU A 33 2.450 1.719 -3.796 1.00 0.00 C ATOM 625 CD1 LEU A 33 2.756 2.886 -2.869 1.00 0.00 C ATOM 626 CD2 LEU A 33 2.585 0.397 -3.054 1.00 0.00 C ATOM 0 H LEU A 33 -0.917 2.061 -5.865 1.00 0.00 H new ATOM 0 HA LEU A 33 0.764 3.976 -4.641 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.330 1.882 -3.571 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.835 0.968 -4.979 1.00 0.00 H new ATOM 0 HG LEU A 33 3.172 1.730 -4.612 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.758 2.769 -2.455 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.702 3.820 -3.429 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.028 2.907 -2.058 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.589 0.314 -2.638 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.853 0.356 -2.247 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.409 -0.428 -3.745 1.00 0.00 H new ATOM 638 N GLN A 34 1.926 2.502 -7.345 1.00 0.00 N ATOM 639 CA GLN A 34 2.970 2.569 -8.360 1.00 0.00 C ATOM 640 C GLN A 34 3.076 3.975 -8.941 1.00 0.00 C ATOM 641 O GLN A 34 4.172 4.510 -9.103 1.00 0.00 O ATOM 642 CB GLN A 34 2.690 1.562 -9.477 1.00 0.00 C ATOM 643 CG GLN A 34 3.690 1.628 -10.621 1.00 0.00 C ATOM 644 CD GLN A 34 3.284 2.620 -11.693 1.00 0.00 C ATOM 645 OE1 GLN A 34 3.962 3.761 -11.731 1.00 0.00 O flip ATOM 646 NE2 GLN A 34 2.372 2.363 -12.479 1.00 0.00 N flip ATOM 0 H GLN A 34 1.179 1.839 -7.551 1.00 0.00 H new ATOM 0 HA GLN A 34 3.919 2.320 -7.885 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.696 0.556 -9.058 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.689 1.737 -9.870 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.669 1.904 -10.228 1.00 0.00 H new ATOM 0 HG3 GLN A 34 3.793 0.639 -11.067 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.878 1.473 -12.413 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.111 3.040 -13.196 1.00 0.00 H new ATOM 655 N ALA A 35 1.928 4.568 -9.254 1.00 0.00 N ATOM 656 CA ALA A 35 1.892 5.913 -9.815 1.00 0.00 C ATOM 657 C ALA A 35 2.545 6.919 -8.874 1.00 0.00 C ATOM 658 O ALA A 35 3.219 7.849 -9.315 1.00 0.00 O ATOM 659 CB ALA A 35 0.457 6.321 -10.115 1.00 0.00 C ATOM 0 H ALA A 35 1.011 4.138 -9.129 1.00 0.00 H new ATOM 0 HA ALA A 35 2.459 5.907 -10.746 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.445 7.327 -10.533 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.023 5.624 -10.832 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.126 6.304 -9.194 1.00 0.00 H new ATOM 665 N ALA A 36 2.340 6.726 -7.575 1.00 0.00 N ATOM 666 CA ALA A 36 2.910 7.616 -6.571 1.00 0.00 C ATOM 667 C ALA A 36 4.410 7.387 -6.423 1.00 0.00 C ATOM 668 O ALA A 36 5.164 8.314 -6.123 1.00 0.00 O ATOM 669 CB ALA A 36 2.209 7.422 -5.235 1.00 0.00 C ATOM 0 H ALA A 36 1.783 5.961 -7.193 1.00 0.00 H new ATOM 0 HA ALA A 36 2.757 8.643 -6.902 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.645 8.093 -4.495 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.148 7.644 -5.345 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.332 6.390 -4.906 1.00 0.00 H new ATOM 675 N LEU A 37 4.837 6.146 -6.632 1.00 0.00 N ATOM 676 CA LEU A 37 6.249 5.794 -6.521 1.00 0.00 C ATOM 677 C LEU A 37 7.065 6.461 -7.624 1.00 0.00 C ATOM 678 O LEU A 37 8.146 6.993 -7.374 1.00 0.00 O ATOM 679 CB LEU A 37 6.423 4.276 -6.588 1.00 0.00 C ATOM 680 CG LEU A 37 6.123 3.509 -5.299 1.00 0.00 C ATOM 681 CD1 LEU A 37 6.155 2.009 -5.552 1.00 0.00 C ATOM 682 CD2 LEU A 37 7.115 3.889 -4.209 1.00 0.00 C ATOM 0 H LEU A 37 4.226 5.367 -6.879 1.00 0.00 H new ATOM 0 HA LEU A 37 6.613 6.153 -5.558 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.776 3.890 -7.376 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.449 4.061 -6.885 1.00 0.00 H new ATOM 0 HG LEU A 37 5.122 3.779 -4.962 1.00 0.00 H new ATOM 0 HD11 LEU A 37 5.939 1.479 -4.624 1.00 0.00 H new ATOM 0 HD12 LEU A 37 5.406 1.750 -6.300 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.143 1.722 -5.913 1.00 0.00 H new ATOM 0 HD21 LEU A 37 6.886 3.334 -3.299 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.126 3.648 -4.537 1.00 0.00 H new ATOM 0 HD23 LEU A 37 7.044 4.958 -4.009 1.00 0.00 H new