USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=3 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+ 157:sc= -0.147 (180deg=-0.653) USER MOD Single : A 9 ASN : amide:sc= -2.41! C(o=-2.4!,f=-9.9!) USER MOD Single : A 16 GLN : amide:sc= -0.0204 K(o=-0.02,f=-1.3) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 163:sc= -3.7! (180deg=-5.19!) USER MOD Single : A 34 GLN : amide:sc= -0.456 K(o=-0.46,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 3 6.157 -3.755 -6.612 1.00 0.00 N ATOM 96 CA VAL A 3 4.825 -3.579 -6.045 1.00 0.00 C ATOM 97 C VAL A 3 3.956 -4.808 -6.292 1.00 0.00 C ATOM 98 O VAL A 3 3.169 -5.207 -5.434 1.00 0.00 O ATOM 99 CB VAL A 3 4.123 -2.341 -6.634 1.00 0.00 C ATOM 100 CG1 VAL A 3 4.011 -2.459 -8.147 1.00 0.00 C ATOM 101 CG2 VAL A 3 2.751 -2.156 -6.003 1.00 0.00 C ATOM 0 HA VAL A 3 4.954 -3.438 -4.972 1.00 0.00 H new ATOM 0 HB VAL A 3 4.725 -1.461 -6.406 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.512 -1.575 -8.545 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.008 -2.539 -8.580 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.432 -3.347 -8.401 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.269 -1.277 -6.431 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.139 -3.036 -6.199 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.861 -2.022 -4.927 1.00 0.00 H new ATOM 111 N ARG A 4 4.105 -5.403 -7.471 1.00 0.00 N ATOM 112 CA ARG A 4 3.333 -6.586 -7.832 1.00 0.00 C ATOM 113 C ARG A 4 3.520 -7.694 -6.799 1.00 0.00 C ATOM 114 O ARG A 4 2.662 -8.562 -6.642 1.00 0.00 O ATOM 115 CB ARG A 4 3.748 -7.090 -9.216 1.00 0.00 C ATOM 116 CG ARG A 4 5.191 -7.562 -9.284 1.00 0.00 C ATOM 117 CD ARG A 4 5.318 -9.025 -8.887 1.00 0.00 C ATOM 118 NE ARG A 4 6.516 -9.642 -9.449 1.00 0.00 N ATOM 119 CZ ARG A 4 6.647 -9.960 -10.732 1.00 0.00 C ATOM 120 NH1 ARG A 4 5.658 -9.719 -11.582 1.00 0.00 N ATOM 121 NH2 ARG A 4 7.769 -10.520 -11.167 1.00 0.00 N ATOM 0 H ARG A 4 4.753 -5.085 -8.192 1.00 0.00 H new ATOM 0 HA ARG A 4 2.279 -6.308 -7.855 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.092 -7.911 -9.506 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.601 -6.292 -9.943 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.573 -7.424 -10.296 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.807 -6.950 -8.625 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.345 -9.105 -7.800 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.437 -9.570 -9.225 1.00 0.00 H new ATOM 0 HE ARG A 4 7.296 -9.840 -8.822 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.795 -9.289 -11.251 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.761 -9.964 -12.567 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.532 -10.707 -10.516 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.869 -10.764 -12.152 1.00 0.00 H new ATOM 135 N ARG A 5 4.648 -7.656 -6.097 1.00 0.00 N ATOM 136 CA ARG A 5 4.949 -8.657 -5.080 1.00 0.00 C ATOM 137 C ARG A 5 4.407 -8.229 -3.720 1.00 0.00 C ATOM 138 O ARG A 5 4.831 -8.740 -2.682 1.00 0.00 O ATOM 139 CB ARG A 5 6.459 -8.886 -4.991 1.00 0.00 C ATOM 140 CG ARG A 5 6.972 -9.949 -5.950 1.00 0.00 C ATOM 141 CD ARG A 5 8.200 -10.653 -5.395 1.00 0.00 C ATOM 142 NE ARG A 5 9.434 -9.949 -5.734 1.00 0.00 N ATOM 143 CZ ARG A 5 10.636 -10.328 -5.314 1.00 0.00 C ATOM 144 NH1 ARG A 5 10.764 -11.400 -4.544 1.00 0.00 N ATOM 145 NH2 ARG A 5 11.712 -9.636 -5.664 1.00 0.00 N ATOM 0 H ARG A 5 5.368 -6.943 -6.214 1.00 0.00 H new ATOM 0 HA ARG A 5 4.464 -9.590 -5.368 1.00 0.00 H new ATOM 0 HB2 ARG A 5 6.973 -7.947 -5.195 1.00 0.00 H new ATOM 0 HB3 ARG A 5 6.715 -9.175 -3.971 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.186 -10.680 -6.139 1.00 0.00 H new ATOM 0 HG3 ARG A 5 7.216 -9.489 -6.908 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.114 -10.732 -4.311 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.243 -11.669 -5.786 1.00 0.00 H new ATOM 0 HE ARG A 5 9.369 -9.121 -6.326 1.00 0.00 H new ATOM 0 HH11 ARG A 5 9.939 -11.935 -4.273 1.00 0.00 H new ATOM 0 HH12 ARG A 5 11.688 -11.690 -4.222 1.00 0.00 H new ATOM 0 HH21 ARG A 5 11.617 -8.811 -6.257 1.00 0.00 H new ATOM 0 HH22 ARG A 5 12.634 -9.929 -5.340 1.00 0.00 H new ATOM 159 N LEU A 6 3.469 -7.289 -3.731 1.00 0.00 N ATOM 160 CA LEU A 6 2.869 -6.792 -2.498 1.00 0.00 C ATOM 161 C LEU A 6 1.381 -7.123 -2.444 1.00 0.00 C ATOM 162 O LEU A 6 0.599 -6.656 -3.273 1.00 0.00 O ATOM 163 CB LEU A 6 3.071 -5.280 -2.383 1.00 0.00 C ATOM 164 CG LEU A 6 4.506 -4.811 -2.145 1.00 0.00 C ATOM 165 CD1 LEU A 6 4.566 -3.293 -2.069 1.00 0.00 C ATOM 166 CD2 LEU A 6 5.067 -5.433 -0.874 1.00 0.00 C ATOM 0 H LEU A 6 3.107 -6.855 -4.580 1.00 0.00 H new ATOM 0 HA LEU A 6 3.362 -7.283 -1.659 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.705 -4.814 -3.298 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.450 -4.912 -1.567 1.00 0.00 H new ATOM 0 HG LEU A 6 5.118 -5.137 -2.986 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.595 -2.978 -1.899 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.206 -2.867 -3.006 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.940 -2.945 -1.248 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.089 -5.088 -0.721 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.453 -5.138 -0.023 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.061 -6.519 -0.967 1.00 0.00 H new ATOM 178 N LYS A 7 0.995 -7.932 -1.463 1.00 0.00 N ATOM 179 CA LYS A 7 -0.400 -8.324 -1.297 1.00 0.00 C ATOM 180 C LYS A 7 -1.280 -7.106 -1.034 1.00 0.00 C ATOM 181 O LYS A 7 -0.780 -6.001 -0.822 1.00 0.00 O ATOM 182 CB LYS A 7 -0.537 -9.323 -0.146 1.00 0.00 C ATOM 183 CG LYS A 7 -0.347 -10.769 -0.570 1.00 0.00 C ATOM 184 CD LYS A 7 1.119 -11.093 -0.807 1.00 0.00 C ATOM 185 CE LYS A 7 1.870 -11.264 0.505 1.00 0.00 C ATOM 186 NZ LYS A 7 1.314 -12.379 1.321 1.00 0.00 N ATOM 0 H LYS A 7 1.629 -8.329 -0.770 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.731 -8.797 -2.222 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.195 -9.080 0.624 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.523 -9.212 0.305 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.747 -11.430 0.199 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.915 -10.960 -1.481 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.200 -12.006 -1.396 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.580 -10.296 -1.390 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.923 -11.455 0.298 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.820 -10.337 1.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.041 -12.722 1.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.491 -12.039 1.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.022 -13.156 0.694 1.00 0.00 H new ATOM 200 N VAL A 8 -2.592 -7.315 -1.049 1.00 0.00 N ATOM 201 CA VAL A 8 -3.542 -6.235 -0.810 1.00 0.00 C ATOM 202 C VAL A 8 -3.261 -5.541 0.518 1.00 0.00 C ATOM 203 O VAL A 8 -3.259 -4.313 0.600 1.00 0.00 O ATOM 204 CB VAL A 8 -4.992 -6.753 -0.809 1.00 0.00 C ATOM 205 CG1 VAL A 8 -5.312 -7.448 -2.124 1.00 0.00 C ATOM 206 CG2 VAL A 8 -5.224 -7.687 0.368 1.00 0.00 C ATOM 0 H VAL A 8 -3.022 -8.223 -1.224 1.00 0.00 H new ATOM 0 HA VAL A 8 -3.420 -5.520 -1.624 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.663 -5.901 -0.704 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -6.341 -7.807 -2.105 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.189 -6.744 -2.947 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.636 -8.291 -2.264 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.254 -8.043 0.352 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.545 -8.537 0.297 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.039 -7.152 1.299 1.00 0.00 H new ATOM 216 N ASN A 9 -3.024 -6.335 1.557 1.00 0.00 N ATOM 217 CA ASN A 9 -2.742 -5.797 2.882 1.00 0.00 C ATOM 218 C ASN A 9 -1.500 -4.911 2.856 1.00 0.00 C ATOM 219 O ASN A 9 -1.466 -3.855 3.488 1.00 0.00 O ATOM 220 CB ASN A 9 -2.549 -6.935 3.887 1.00 0.00 C ATOM 221 CG ASN A 9 -3.808 -7.760 4.074 1.00 0.00 C ATOM 222 OD1 ASN A 9 -4.534 -8.030 3.118 1.00 0.00 O ATOM 223 ND2 ASN A 9 -4.071 -8.165 5.311 1.00 0.00 N ATOM 0 H ASN A 9 -3.022 -7.354 1.506 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.594 -5.190 3.189 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.740 -7.583 3.548 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.244 -6.520 4.848 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.904 -8.724 5.499 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.440 -7.917 6.074 1.00 0.00 H new ATOM 230 N GLU A 10 -0.482 -5.348 2.122 1.00 0.00 N ATOM 231 CA GLU A 10 0.761 -4.595 2.014 1.00 0.00 C ATOM 232 C GLU A 10 0.545 -3.296 1.243 1.00 0.00 C ATOM 233 O GLU A 10 1.087 -2.249 1.602 1.00 0.00 O ATOM 234 CB GLU A 10 1.836 -5.437 1.324 1.00 0.00 C ATOM 235 CG GLU A 10 2.265 -6.654 2.128 1.00 0.00 C ATOM 236 CD GLU A 10 3.368 -6.339 3.119 1.00 0.00 C ATOM 237 OE1 GLU A 10 4.184 -5.439 2.833 1.00 0.00 O ATOM 238 OE2 GLU A 10 3.414 -6.994 4.182 1.00 0.00 O ATOM 0 H GLU A 10 -0.494 -6.220 1.593 1.00 0.00 H new ATOM 0 HA GLU A 10 1.094 -4.348 3.022 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.461 -5.766 0.355 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.708 -4.812 1.133 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.404 -7.053 2.664 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.606 -7.433 1.446 1.00 0.00 H new ATOM 245 N LEU A 11 -0.250 -3.370 0.181 1.00 0.00 N ATOM 246 CA LEU A 11 -0.538 -2.201 -0.643 1.00 0.00 C ATOM 247 C LEU A 11 -1.369 -1.182 0.131 1.00 0.00 C ATOM 248 O LEU A 11 -1.101 0.018 0.081 1.00 0.00 O ATOM 249 CB LEU A 11 -1.277 -2.619 -1.915 1.00 0.00 C ATOM 250 CG LEU A 11 -0.542 -3.604 -2.825 1.00 0.00 C ATOM 251 CD1 LEU A 11 -1.496 -4.198 -3.850 1.00 0.00 C ATOM 252 CD2 LEU A 11 0.628 -2.919 -3.517 1.00 0.00 C ATOM 0 H LEU A 11 -0.707 -4.227 -0.130 1.00 0.00 H new ATOM 0 HA LEU A 11 0.409 -1.737 -0.917 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.231 -3.062 -1.628 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.503 -1.722 -2.491 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.151 -4.415 -2.210 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.955 -4.896 -4.489 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.300 -4.724 -3.336 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.917 -3.399 -4.461 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.140 -3.635 -4.161 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.259 -2.089 -4.119 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.324 -2.543 -2.768 1.00 0.00 H new ATOM 264 N ARG A 12 -2.378 -1.670 0.846 1.00 0.00 N ATOM 265 CA ARG A 12 -3.248 -0.801 1.630 1.00 0.00 C ATOM 266 C ARG A 12 -2.441 0.000 2.648 1.00 0.00 C ATOM 267 O ARG A 12 -2.676 1.193 2.839 1.00 0.00 O ATOM 268 CB ARG A 12 -4.316 -1.628 2.348 1.00 0.00 C ATOM 269 CG ARG A 12 -5.398 -2.160 1.422 1.00 0.00 C ATOM 270 CD ARG A 12 -6.671 -2.493 2.185 1.00 0.00 C ATOM 271 NE ARG A 12 -7.177 -1.345 2.933 1.00 0.00 N ATOM 272 CZ ARG A 12 -8.160 -1.423 3.823 1.00 0.00 C ATOM 273 NH1 ARG A 12 -8.739 -2.589 4.076 1.00 0.00 N ATOM 274 NH2 ARG A 12 -8.565 -0.334 4.464 1.00 0.00 N ATOM 0 H ARG A 12 -2.613 -2.661 0.898 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.735 -0.104 0.948 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.836 -2.467 2.852 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.780 -1.015 3.121 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.617 -1.419 0.653 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.035 -3.052 0.911 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.434 -2.835 1.486 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.477 -3.316 2.872 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.752 -0.433 2.763 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.430 -3.429 3.587 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.494 -2.646 4.760 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.121 0.565 4.274 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.320 -0.395 5.147 1.00 0.00 H new ATOM 288 N GLU A 13 -1.491 -0.665 3.298 1.00 0.00 N ATOM 289 CA GLU A 13 -0.651 -0.014 4.297 1.00 0.00 C ATOM 290 C GLU A 13 0.238 1.046 3.654 1.00 0.00 C ATOM 291 O GLU A 13 0.433 2.126 4.209 1.00 0.00 O ATOM 292 CB GLU A 13 0.213 -1.049 5.022 1.00 0.00 C ATOM 293 CG GLU A 13 -0.588 -2.025 5.867 1.00 0.00 C ATOM 294 CD GLU A 13 -1.238 -1.362 7.066 1.00 0.00 C ATOM 295 OE1 GLU A 13 -0.588 -1.289 8.129 1.00 0.00 O ATOM 296 OE2 GLU A 13 -2.398 -0.917 6.939 1.00 0.00 O ATOM 0 H GLU A 13 -1.284 -1.653 3.151 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.304 0.475 5.020 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.791 -1.608 4.286 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.928 -0.530 5.661 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.359 -2.487 5.250 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.067 -2.825 6.210 1.00 0.00 H new ATOM 303 N GLU A 14 0.773 0.727 2.479 1.00 0.00 N ATOM 304 CA GLU A 14 1.642 1.652 1.761 1.00 0.00 C ATOM 305 C GLU A 14 0.861 2.871 1.280 1.00 0.00 C ATOM 306 O GLU A 14 1.275 4.012 1.494 1.00 0.00 O ATOM 307 CB GLU A 14 2.297 0.950 0.569 1.00 0.00 C ATOM 308 CG GLU A 14 3.571 0.204 0.927 1.00 0.00 C ATOM 309 CD GLU A 14 4.623 1.107 1.540 1.00 0.00 C ATOM 310 OE1 GLU A 14 5.141 1.988 0.822 1.00 0.00 O ATOM 311 OE2 GLU A 14 4.929 0.933 2.738 1.00 0.00 O ATOM 0 H GLU A 14 0.620 -0.163 2.005 1.00 0.00 H new ATOM 0 HA GLU A 14 2.419 1.988 2.448 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.585 0.248 0.135 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.523 1.690 -0.199 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.334 -0.598 1.626 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.977 -0.265 0.031 1.00 0.00 H new ATOM 318 N LEU A 15 -0.271 2.623 0.630 1.00 0.00 N ATOM 319 CA LEU A 15 -1.111 3.700 0.118 1.00 0.00 C ATOM 320 C LEU A 15 -1.568 4.618 1.247 1.00 0.00 C ATOM 321 O LEU A 15 -1.688 5.829 1.065 1.00 0.00 O ATOM 322 CB LEU A 15 -2.327 3.123 -0.609 1.00 0.00 C ATOM 323 CG LEU A 15 -2.071 2.574 -2.013 1.00 0.00 C ATOM 324 CD1 LEU A 15 -3.189 1.631 -2.430 1.00 0.00 C ATOM 325 CD2 LEU A 15 -1.931 3.713 -3.013 1.00 0.00 C ATOM 0 H LEU A 15 -0.628 1.686 0.445 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.519 4.286 -0.585 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.745 2.323 0.002 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.087 3.901 -0.678 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.137 2.012 -1.998 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.989 1.250 -3.432 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.243 0.798 -1.729 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.138 2.168 -2.428 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.749 3.304 -4.007 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.848 4.302 -3.025 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.095 4.350 -2.724 1.00 0.00 H new ATOM 337 N GLN A 16 -1.819 4.032 2.414 1.00 0.00 N ATOM 338 CA GLN A 16 -2.262 4.799 3.573 1.00 0.00 C ATOM 339 C GLN A 16 -1.195 5.801 4.002 1.00 0.00 C ATOM 340 O GLN A 16 -1.507 6.932 4.374 1.00 0.00 O ATOM 341 CB GLN A 16 -2.593 3.860 4.735 1.00 0.00 C ATOM 342 CG GLN A 16 -4.027 3.355 4.718 1.00 0.00 C ATOM 343 CD GLN A 16 -4.396 2.606 5.984 1.00 0.00 C ATOM 344 OE1 GLN A 16 -3.761 2.773 7.025 1.00 0.00 O ATOM 345 NE2 GLN A 16 -5.429 1.775 5.900 1.00 0.00 N ATOM 0 H GLN A 16 -1.723 3.030 2.582 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.160 5.350 3.292 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.915 3.007 4.706 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.411 4.380 5.675 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.704 4.199 4.589 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.167 2.700 3.858 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.927 1.668 5.016 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.724 1.244 6.719 1.00 0.00 H new ATOM 354 N ARG A 17 0.064 5.378 3.947 1.00 0.00 N ATOM 355 CA ARG A 17 1.176 6.238 4.332 1.00 0.00 C ATOM 356 C ARG A 17 1.216 7.495 3.467 1.00 0.00 C ATOM 357 O ARG A 17 1.438 8.598 3.966 1.00 0.00 O ATOM 358 CB ARG A 17 2.500 5.481 4.211 1.00 0.00 C ATOM 359 CG ARG A 17 2.627 4.319 5.183 1.00 0.00 C ATOM 360 CD ARG A 17 3.906 3.532 4.945 1.00 0.00 C ATOM 361 NE ARG A 17 5.039 4.095 5.676 1.00 0.00 N ATOM 362 CZ ARG A 17 6.172 3.437 5.894 1.00 0.00 C ATOM 363 NH1 ARG A 17 6.323 2.201 5.440 1.00 0.00 N ATOM 364 NH2 ARG A 17 7.158 4.017 6.567 1.00 0.00 N ATOM 0 H ARG A 17 0.339 4.445 3.640 1.00 0.00 H new ATOM 0 HA ARG A 17 1.029 6.536 5.370 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.602 5.105 3.193 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.323 6.176 4.379 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.615 4.696 6.206 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.767 3.658 5.077 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.756 2.496 5.250 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.132 3.521 3.879 1.00 0.00 H new ATOM 0 HE ARG A 17 4.955 5.045 6.039 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.568 1.752 4.921 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.194 1.698 5.609 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.046 4.968 6.917 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.028 3.511 6.734 1.00 0.00 H new ATOM 378 N ARG A 18 1.000 7.319 2.167 1.00 0.00 N ATOM 379 CA ARG A 18 1.014 8.438 1.232 1.00 0.00 C ATOM 380 C ARG A 18 -0.342 9.138 1.204 1.00 0.00 C ATOM 381 O ARG A 18 -0.603 9.973 0.338 1.00 0.00 O ATOM 382 CB ARG A 18 1.378 7.952 -0.172 1.00 0.00 C ATOM 383 CG ARG A 18 2.824 7.501 -0.304 1.00 0.00 C ATOM 384 CD ARG A 18 3.166 7.141 -1.741 1.00 0.00 C ATOM 385 NE ARG A 18 4.584 7.332 -2.031 1.00 0.00 N ATOM 386 CZ ARG A 18 5.119 8.507 -2.342 1.00 0.00 C ATOM 387 NH1 ARG A 18 4.358 9.590 -2.404 1.00 0.00 N ATOM 388 NH2 ARG A 18 6.419 8.600 -2.592 1.00 0.00 N ATOM 0 H ARG A 18 0.813 6.413 1.738 1.00 0.00 H new ATOM 0 HA ARG A 18 1.766 9.152 1.568 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.722 7.125 -0.442 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.190 8.754 -0.885 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.487 8.295 0.041 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.997 6.639 0.340 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.894 6.102 -1.929 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.572 7.753 -2.419 1.00 0.00 H new ATOM 0 HE ARG A 18 5.198 6.518 -1.993 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.358 9.523 -2.213 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.772 10.491 -2.643 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.008 7.769 -2.545 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.829 9.503 -2.831 1.00 0.00 H new ATOM 402 N GLY A 19 -1.201 8.792 2.157 1.00 0.00 N ATOM 403 CA GLY A 19 -2.519 9.397 2.223 1.00 0.00 C ATOM 404 C GLY A 19 -3.342 9.130 0.978 1.00 0.00 C ATOM 405 O GLY A 19 -4.240 9.903 0.641 1.00 0.00 O ATOM 0 H GLY A 19 -1.008 8.104 2.885 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.049 9.012 3.095 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.415 10.473 2.362 1.00 0.00 H new ATOM 409 N LEU A 20 -3.036 8.035 0.292 1.00 0.00 N ATOM 410 CA LEU A 20 -3.753 7.668 -0.924 1.00 0.00 C ATOM 411 C LEU A 20 -4.942 6.768 -0.605 1.00 0.00 C ATOM 412 O LEU A 20 -4.878 5.935 0.299 1.00 0.00 O ATOM 413 CB LEU A 20 -2.811 6.962 -1.902 1.00 0.00 C ATOM 414 CG LEU A 20 -1.603 7.771 -2.373 1.00 0.00 C ATOM 415 CD1 LEU A 20 -0.557 6.856 -2.992 1.00 0.00 C ATOM 416 CD2 LEU A 20 -2.032 8.842 -3.365 1.00 0.00 C ATOM 0 H LEU A 20 -2.296 7.385 0.557 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.127 8.582 -1.385 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.449 6.048 -1.431 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.387 6.663 -2.778 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.159 8.263 -1.508 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.296 7.449 -3.322 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.228 6.127 -2.252 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.989 6.335 -3.847 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.159 9.408 -3.689 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.501 8.371 -4.229 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.744 9.515 -2.888 1.00 0.00 H new ATOM 428 N ASP A 21 -6.025 6.940 -1.355 1.00 0.00 N ATOM 429 CA ASP A 21 -7.229 6.141 -1.154 1.00 0.00 C ATOM 430 C ASP A 21 -6.892 4.654 -1.104 1.00 0.00 C ATOM 431 O ASP A 21 -6.058 4.169 -1.870 1.00 0.00 O ATOM 432 CB ASP A 21 -8.238 6.411 -2.272 1.00 0.00 C ATOM 433 CG ASP A 21 -9.668 6.170 -1.831 1.00 0.00 C ATOM 434 OD1 ASP A 21 -10.068 4.992 -1.731 1.00 0.00 O ATOM 435 OD2 ASP A 21 -10.388 7.161 -1.586 1.00 0.00 O ATOM 0 H ASP A 21 -6.094 7.625 -2.107 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.671 6.427 -0.199 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.134 7.442 -2.610 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -8.011 5.771 -3.125 1.00 0.00 H new ATOM 440 N THR A 22 -7.544 3.935 -0.196 1.00 0.00 N ATOM 441 CA THR A 22 -7.313 2.504 -0.044 1.00 0.00 C ATOM 442 C THR A 22 -8.472 1.696 -0.616 1.00 0.00 C ATOM 443 O THR A 22 -8.811 0.630 -0.101 1.00 0.00 O ATOM 444 CB THR A 22 -7.114 2.121 1.434 1.00 0.00 C ATOM 445 OG1 THR A 22 -8.253 2.527 2.203 1.00 0.00 O ATOM 446 CG2 THR A 22 -5.859 2.770 1.998 1.00 0.00 C ATOM 0 H THR A 22 -8.237 4.321 0.446 1.00 0.00 H new ATOM 0 HA THR A 22 -6.403 2.270 -0.597 1.00 0.00 H new ATOM 0 HB THR A 22 -7.002 1.038 1.493 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.120 2.278 3.141 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.740 2.485 3.043 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.990 2.437 1.430 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.946 3.854 1.926 1.00 0.00 H new ATOM 454 N ARG A 23 -9.076 2.208 -1.683 1.00 0.00 N ATOM 455 CA ARG A 23 -10.198 1.533 -2.324 1.00 0.00 C ATOM 456 C ARG A 23 -9.781 0.942 -3.668 1.00 0.00 C ATOM 457 O ARG A 23 -8.663 1.159 -4.133 1.00 0.00 O ATOM 458 CB ARG A 23 -11.361 2.507 -2.522 1.00 0.00 C ATOM 459 CG ARG A 23 -12.030 2.929 -1.223 1.00 0.00 C ATOM 460 CD ARG A 23 -13.132 1.960 -0.825 1.00 0.00 C ATOM 461 NE ARG A 23 -14.074 2.560 0.117 1.00 0.00 N ATOM 462 CZ ARG A 23 -15.283 2.067 0.361 1.00 0.00 C ATOM 463 NH1 ARG A 23 -15.695 0.973 -0.263 1.00 0.00 N ATOM 464 NH2 ARG A 23 -16.082 2.670 1.232 1.00 0.00 N ATOM 0 H ARG A 23 -8.807 3.088 -2.122 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.520 0.720 -1.673 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.996 3.395 -3.038 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.105 2.044 -3.170 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -11.285 2.981 -0.429 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -12.447 3.930 -1.335 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -13.668 1.635 -1.716 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.689 1.071 -0.377 1.00 0.00 H new ATOM 0 HE ARG A 23 -13.788 3.403 0.614 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -15.083 0.507 -0.933 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -16.624 0.597 -0.073 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -15.768 3.512 1.714 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.010 2.291 1.419 1.00 0.00 H new ATOM 478 N GLY A 24 -10.689 0.194 -4.286 1.00 0.00 N ATOM 479 CA GLY A 24 -10.397 -0.417 -5.570 1.00 0.00 C ATOM 480 C GLY A 24 -9.854 -1.826 -5.431 1.00 0.00 C ATOM 481 O GLY A 24 -9.357 -2.206 -4.370 1.00 0.00 O ATOM 0 H GLY A 24 -11.621 -0.000 -3.921 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.304 -0.438 -6.174 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.673 0.197 -6.105 1.00 0.00 H new ATOM 485 N LEU A 25 -9.950 -2.603 -6.504 1.00 0.00 N ATOM 486 CA LEU A 25 -9.466 -3.979 -6.497 1.00 0.00 C ATOM 487 C LEU A 25 -7.992 -4.036 -6.109 1.00 0.00 C ATOM 488 O LEU A 25 -7.339 -3.004 -5.953 1.00 0.00 O ATOM 489 CB LEU A 25 -9.668 -4.619 -7.872 1.00 0.00 C ATOM 490 CG LEU A 25 -11.107 -4.985 -8.237 1.00 0.00 C ATOM 491 CD1 LEU A 25 -11.301 -4.951 -9.745 1.00 0.00 C ATOM 492 CD2 LEU A 25 -11.466 -6.356 -7.682 1.00 0.00 C ATOM 0 H LEU A 25 -10.358 -2.304 -7.390 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.040 -4.536 -5.756 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.285 -3.934 -8.629 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.060 -5.523 -7.923 1.00 0.00 H new ATOM 0 HG LEU A 25 -11.773 -4.248 -7.789 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.331 -5.214 -9.985 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.086 -3.949 -10.117 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.625 -5.665 -10.215 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.494 -6.600 -7.951 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.794 -7.105 -8.100 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -11.368 -6.346 -6.596 1.00 0.00 H new ATOM 504 N LYS A 26 -7.471 -5.249 -5.958 1.00 0.00 N ATOM 505 CA LYS A 26 -6.073 -5.443 -5.592 1.00 0.00 C ATOM 506 C LYS A 26 -5.148 -4.819 -6.631 1.00 0.00 C ATOM 507 O LYS A 26 -4.271 -4.022 -6.297 1.00 0.00 O ATOM 508 CB LYS A 26 -5.764 -6.934 -5.448 1.00 0.00 C ATOM 509 CG LYS A 26 -4.295 -7.229 -5.197 1.00 0.00 C ATOM 510 CD LYS A 26 -3.539 -7.444 -6.498 1.00 0.00 C ATOM 511 CE LYS A 26 -2.035 -7.430 -6.277 1.00 0.00 C ATOM 512 NZ LYS A 26 -1.483 -6.047 -6.305 1.00 0.00 N ATOM 0 H LYS A 26 -7.997 -6.114 -6.084 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.902 -4.949 -4.635 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.353 -7.341 -4.626 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.080 -7.451 -6.354 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.846 -6.402 -4.647 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.203 -8.116 -4.571 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.834 -8.396 -6.939 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.810 -6.665 -7.211 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.805 -7.894 -5.318 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.549 -8.031 -7.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.536 -6.042 -5.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.418 -5.719 -7.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.109 -5.412 -5.770 1.00 0.00 H new ATOM 526 N ALA A 27 -5.350 -5.185 -7.893 1.00 0.00 N ATOM 527 CA ALA A 27 -4.536 -4.658 -8.981 1.00 0.00 C ATOM 528 C ALA A 27 -4.564 -3.133 -9.000 1.00 0.00 C ATOM 529 O ALA A 27 -3.546 -2.488 -9.249 1.00 0.00 O ATOM 530 CB ALA A 27 -5.014 -5.213 -10.315 1.00 0.00 C ATOM 0 H ALA A 27 -6.071 -5.844 -8.187 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.506 -4.974 -8.816 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.397 -4.811 -11.119 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.935 -6.300 -10.306 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.053 -4.926 -10.477 1.00 0.00 H new ATOM 536 N GLU A 28 -5.736 -2.564 -8.735 1.00 0.00 N ATOM 537 CA GLU A 28 -5.895 -1.115 -8.723 1.00 0.00 C ATOM 538 C GLU A 28 -5.017 -0.480 -7.649 1.00 0.00 C ATOM 539 O GLU A 28 -4.401 0.563 -7.871 1.00 0.00 O ATOM 540 CB GLU A 28 -7.360 -0.743 -8.486 1.00 0.00 C ATOM 541 CG GLU A 28 -8.213 -0.794 -9.742 1.00 0.00 C ATOM 542 CD GLU A 28 -8.169 0.500 -10.531 1.00 0.00 C ATOM 543 OE1 GLU A 28 -8.997 1.392 -10.252 1.00 0.00 O ATOM 544 OE2 GLU A 28 -7.307 0.621 -11.426 1.00 0.00 O ATOM 0 H GLU A 28 -6.588 -3.084 -8.526 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.583 -0.733 -9.695 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.782 -1.420 -7.743 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.407 0.262 -8.066 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.872 -1.613 -10.375 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -9.245 -1.012 -9.467 1.00 0.00 H new ATOM 551 N LEU A 29 -4.965 -1.116 -6.484 1.00 0.00 N ATOM 552 CA LEU A 29 -4.163 -0.614 -5.373 1.00 0.00 C ATOM 553 C LEU A 29 -2.687 -0.551 -5.752 1.00 0.00 C ATOM 554 O LEU A 29 -1.996 0.418 -5.439 1.00 0.00 O ATOM 555 CB LEU A 29 -4.348 -1.502 -4.142 1.00 0.00 C ATOM 556 CG LEU A 29 -5.741 -1.494 -3.511 1.00 0.00 C ATOM 557 CD1 LEU A 29 -5.864 -2.599 -2.474 1.00 0.00 C ATOM 558 CD2 LEU A 29 -6.034 -0.138 -2.885 1.00 0.00 C ATOM 0 H LEU A 29 -5.468 -1.980 -6.284 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.502 0.395 -5.139 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.102 -2.527 -4.418 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.627 -1.194 -3.385 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.475 -1.677 -4.295 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.862 -2.577 -2.036 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.698 -3.565 -2.950 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.121 -2.448 -1.691 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -7.029 -0.150 -2.441 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.294 0.074 -2.113 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -5.989 0.635 -3.653 1.00 0.00 H new ATOM 570 N ALA A 30 -2.211 -1.590 -6.430 1.00 0.00 N ATOM 571 CA ALA A 30 -0.818 -1.652 -6.856 1.00 0.00 C ATOM 572 C ALA A 30 -0.487 -0.514 -7.816 1.00 0.00 C ATOM 573 O ALA A 30 0.574 0.102 -7.719 1.00 0.00 O ATOM 574 CB ALA A 30 -0.524 -2.996 -7.506 1.00 0.00 C ATOM 0 H ALA A 30 -2.770 -2.401 -6.696 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.188 -1.543 -5.973 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.520 -3.028 -7.819 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.713 -3.796 -6.790 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.168 -3.128 -8.375 1.00 0.00 H new ATOM 580 N GLU A 31 -1.401 -0.242 -8.742 1.00 0.00 N ATOM 581 CA GLU A 31 -1.204 0.822 -9.720 1.00 0.00 C ATOM 582 C GLU A 31 -1.207 2.190 -9.044 1.00 0.00 C ATOM 583 O GLU A 31 -0.439 3.078 -9.413 1.00 0.00 O ATOM 584 CB GLU A 31 -2.293 0.767 -10.792 1.00 0.00 C ATOM 585 CG GLU A 31 -2.315 -0.536 -11.573 1.00 0.00 C ATOM 586 CD GLU A 31 -1.017 -0.794 -12.314 1.00 0.00 C ATOM 587 OE1 GLU A 31 -0.087 -1.361 -11.703 1.00 0.00 O ATOM 588 OE2 GLU A 31 -0.932 -0.428 -13.505 1.00 0.00 O ATOM 0 H GLU A 31 -2.284 -0.743 -8.836 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.233 0.672 -10.192 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -3.264 0.913 -10.319 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -2.149 1.594 -11.487 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.509 -1.362 -10.889 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.138 -0.514 -12.287 1.00 0.00 H new ATOM 595 N ARG A 32 -2.078 2.352 -8.053 1.00 0.00 N ATOM 596 CA ARG A 32 -2.184 3.611 -7.327 1.00 0.00 C ATOM 597 C ARG A 32 -0.865 3.957 -6.642 1.00 0.00 C ATOM 598 O ARG A 32 -0.311 5.038 -6.847 1.00 0.00 O ATOM 599 CB ARG A 32 -3.305 3.533 -6.289 1.00 0.00 C ATOM 600 CG ARG A 32 -3.967 4.871 -6.005 1.00 0.00 C ATOM 601 CD ARG A 32 -5.012 4.755 -4.906 1.00 0.00 C ATOM 602 NE ARG A 32 -6.093 5.722 -5.074 1.00 0.00 N ATOM 603 CZ ARG A 32 -5.928 7.035 -4.969 1.00 0.00 C ATOM 604 NH1 ARG A 32 -4.730 7.536 -4.699 1.00 0.00 N ATOM 605 NH2 ARG A 32 -6.961 7.851 -5.135 1.00 0.00 N ATOM 0 H ARG A 32 -2.720 1.626 -7.735 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.417 4.397 -8.045 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.062 2.829 -6.636 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.900 3.133 -5.359 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.209 5.598 -5.712 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.435 5.247 -6.915 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.425 3.746 -4.904 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.537 4.907 -3.937 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.027 5.369 -5.284 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.933 6.912 -4.572 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.606 8.545 -4.619 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.884 7.470 -5.344 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.832 8.860 -5.054 1.00 0.00 H new ATOM 619 N LEU A 33 -0.367 3.032 -5.829 1.00 0.00 N ATOM 620 CA LEU A 33 0.887 3.238 -5.113 1.00 0.00 C ATOM 621 C LEU A 33 2.041 3.454 -6.087 1.00 0.00 C ATOM 622 O LEU A 33 2.866 4.348 -5.898 1.00 0.00 O ATOM 623 CB LEU A 33 1.185 2.040 -4.209 1.00 0.00 C ATOM 624 CG LEU A 33 2.608 1.952 -3.659 1.00 0.00 C ATOM 625 CD1 LEU A 33 2.901 3.132 -2.745 1.00 0.00 C ATOM 626 CD2 LEU A 33 2.813 0.638 -2.919 1.00 0.00 C ATOM 0 H LEU A 33 -0.812 2.132 -5.649 1.00 0.00 H new ATOM 0 HA LEU A 33 0.782 4.132 -4.498 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.493 2.064 -3.368 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.976 1.128 -4.768 1.00 0.00 H new ATOM 0 HG LEU A 33 3.304 1.987 -4.497 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.919 3.052 -2.363 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.795 4.061 -3.305 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.199 3.129 -1.911 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.832 0.592 -2.534 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.109 0.574 -2.090 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.646 -0.194 -3.603 1.00 0.00 H new ATOM 638 N GLN A 34 2.090 2.630 -7.129 1.00 0.00 N ATOM 639 CA GLN A 34 3.142 2.733 -8.134 1.00 0.00 C ATOM 640 C GLN A 34 3.130 4.106 -8.798 1.00 0.00 C ATOM 641 O GLN A 34 4.181 4.699 -9.038 1.00 0.00 O ATOM 642 CB GLN A 34 2.975 1.640 -9.191 1.00 0.00 C ATOM 643 CG GLN A 34 4.251 1.337 -9.960 1.00 0.00 C ATOM 644 CD GLN A 34 5.468 1.254 -9.060 1.00 0.00 C ATOM 645 OE1 GLN A 34 5.651 0.277 -8.333 1.00 0.00 O ATOM 646 NE2 GLN A 34 6.309 2.280 -9.106 1.00 0.00 N ATOM 0 H GLN A 34 1.415 1.885 -7.299 1.00 0.00 H new ATOM 0 HA GLN A 34 4.101 2.601 -7.634 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.627 0.728 -8.706 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.200 1.942 -9.895 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.134 0.394 -10.494 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.411 2.111 -10.711 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.118 3.069 -9.723 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.147 2.279 -8.524 1.00 0.00 H new ATOM 655 N ALA A 35 1.934 4.604 -9.092 1.00 0.00 N ATOM 656 CA ALA A 35 1.784 5.908 -9.727 1.00 0.00 C ATOM 657 C ALA A 35 2.469 6.998 -8.909 1.00 0.00 C ATOM 658 O ALA A 35 3.168 7.850 -9.456 1.00 0.00 O ATOM 659 CB ALA A 35 0.311 6.236 -9.919 1.00 0.00 C ATOM 0 H ALA A 35 1.054 4.124 -8.901 1.00 0.00 H new ATOM 0 HA ALA A 35 2.265 5.866 -10.704 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.215 7.212 -10.394 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.151 5.478 -10.551 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.187 6.253 -8.950 1.00 0.00 H new ATOM 665 N ALA A 36 2.262 6.965 -7.597 1.00 0.00 N ATOM 666 CA ALA A 36 2.860 7.949 -6.704 1.00 0.00 C ATOM 667 C ALA A 36 4.382 7.848 -6.716 1.00 0.00 C ATOM 668 O ALA A 36 5.082 8.861 -6.680 1.00 0.00 O ATOM 669 CB ALA A 36 2.328 7.771 -5.290 1.00 0.00 C ATOM 0 H ALA A 36 1.684 6.267 -7.129 1.00 0.00 H new ATOM 0 HA ALA A 36 2.585 8.942 -7.061 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.783 8.513 -4.634 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.246 7.902 -5.289 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.573 6.771 -4.932 1.00 0.00 H new ATOM 675 N LEU A 37 4.888 6.621 -6.766 1.00 0.00 N ATOM 676 CA LEU A 37 6.328 6.387 -6.782 1.00 0.00 C ATOM 677 C LEU A 37 6.960 6.971 -8.041 1.00 0.00 C ATOM 678 O LEU A 37 7.956 7.691 -7.971 1.00 0.00 O ATOM 679 CB LEU A 37 6.622 4.888 -6.697 1.00 0.00 C ATOM 680 CG LEU A 37 6.362 4.229 -5.343 1.00 0.00 C ATOM 681 CD1 LEU A 37 6.397 2.714 -5.471 1.00 0.00 C ATOM 682 CD2 LEU A 37 7.380 4.702 -4.315 1.00 0.00 C ATOM 0 H LEU A 37 4.323 5.773 -6.796 1.00 0.00 H new ATOM 0 HA LEU A 37 6.762 6.885 -5.915 1.00 0.00 H new ATOM 0 HB2 LEU A 37 6.020 4.377 -7.449 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.667 4.727 -6.962 1.00 0.00 H new ATOM 0 HG LEU A 37 5.369 4.522 -5.003 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.210 2.262 -4.497 1.00 0.00 H new ATOM 0 HD12 LEU A 37 5.630 2.390 -6.175 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.376 2.402 -5.833 1.00 0.00 H new ATOM 0 HD21 LEU A 37 7.179 4.222 -3.357 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.384 4.439 -4.649 1.00 0.00 H new ATOM 0 HD23 LEU A 37 7.307 5.784 -4.202 1.00 0.00 H new