USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 167 hydrogens (2 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 18 LYS NZ :NH3+ 161:sc= -0.0287 (180deg=-0.536) USER MOD Single : A 22 GLN : amide:sc= -5.21! C(o=-5.2!,f=-3.6!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.232 X(o=-0.23,f=-0.0017) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -12.108 -2.351 -0.178 1.00 0.00 N ATOM 2 CA GLY A 16 -12.543 -1.545 -1.353 1.00 0.00 C ATOM 3 C GLY A 16 -11.329 -1.181 -2.201 1.00 0.00 C ATOM 4 O GLY A 16 -10.219 -1.643 -1.941 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.260 -2.110 -1.949 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.050 -0.640 -1.018 1.00 0.00 H new ATOM 7 N PHE A 17 -11.550 -0.354 -3.217 1.00 0.00 N ATOM 8 CA PHE A 17 -10.471 0.067 -4.103 1.00 0.00 C ATOM 9 C PHE A 17 -9.457 0.925 -3.352 1.00 0.00 C ATOM 10 O PHE A 17 -8.260 0.867 -3.626 1.00 0.00 O ATOM 11 CB PHE A 17 -11.043 0.858 -5.281 1.00 0.00 C ATOM 12 CG PHE A 17 -9.922 1.286 -6.197 1.00 0.00 C ATOM 13 CD1 PHE A 17 -9.256 2.496 -5.970 1.00 0.00 C ATOM 14 CD2 PHE A 17 -9.547 0.472 -7.272 1.00 0.00 C ATOM 15 CE1 PHE A 17 -8.216 2.894 -6.820 1.00 0.00 C ATOM 16 CE2 PHE A 17 -8.508 0.870 -8.122 1.00 0.00 C ATOM 17 CZ PHE A 17 -7.842 2.080 -7.896 1.00 0.00 C ATOM 0 H PHE A 17 -12.464 0.037 -3.447 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.965 -0.824 -4.475 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.760 0.246 -5.829 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.582 1.732 -4.917 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.544 3.123 -5.139 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -10.059 -0.463 -7.446 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.703 3.828 -6.645 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -8.220 0.243 -8.953 1.00 0.00 H new ATOM 0 HZ PHE A 17 -7.040 2.386 -8.551 1.00 0.00 H new ATOM 27 N LYS A 18 -9.941 1.719 -2.403 1.00 0.00 N ATOM 28 CA LYS A 18 -9.060 2.576 -1.619 1.00 0.00 C ATOM 29 C LYS A 18 -8.316 1.749 -0.579 1.00 0.00 C ATOM 30 O LYS A 18 -7.131 1.966 -0.320 1.00 0.00 O ATOM 31 CB LYS A 18 -9.874 3.666 -0.919 1.00 0.00 C ATOM 32 CG LYS A 18 -10.645 4.481 -1.960 1.00 0.00 C ATOM 33 CD LYS A 18 -11.736 5.298 -1.264 1.00 0.00 C ATOM 34 CE LYS A 18 -12.489 6.134 -2.301 1.00 0.00 C ATOM 35 NZ LYS A 18 -13.166 5.228 -3.272 1.00 0.00 N ATOM 0 H LYS A 18 -10.929 1.787 -2.160 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.339 3.042 -2.290 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.567 3.216 -0.209 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.212 4.318 -0.349 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.965 5.144 -2.495 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.090 3.817 -2.701 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.427 4.634 -0.746 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.293 5.948 -0.510 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.224 6.770 -1.807 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.797 6.794 -2.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.919 5.749 -3.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.472 4.881 -3.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.580 4.421 -2.763 1.00 0.00 H new ATOM 49 N ARG A 19 -9.027 0.802 0.020 1.00 0.00 N ATOM 50 CA ARG A 19 -8.436 -0.052 1.038 1.00 0.00 C ATOM 51 C ARG A 19 -7.208 -0.775 0.499 1.00 0.00 C ATOM 52 O ARG A 19 -6.207 -0.912 1.198 1.00 0.00 O ATOM 53 CB ARG A 19 -9.462 -1.076 1.524 1.00 0.00 C ATOM 54 CG ARG A 19 -8.891 -1.840 2.720 1.00 0.00 C ATOM 55 CD ARG A 19 -9.963 -2.770 3.290 1.00 0.00 C ATOM 56 NE ARG A 19 -11.162 -2.015 3.629 1.00 0.00 N ATOM 57 CZ ARG A 19 -12.325 -2.624 3.830 1.00 0.00 C ATOM 58 NH1 ARG A 19 -12.407 -3.923 3.727 1.00 0.00 N ATOM 59 NH2 ARG A 19 -13.385 -1.926 4.129 1.00 0.00 N ATOM 0 H ARG A 19 -10.008 0.608 -0.181 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.128 0.579 1.872 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.387 -0.574 1.807 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.709 -1.769 0.720 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.019 -2.418 2.413 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.557 -1.140 3.486 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.207 -3.544 2.562 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.581 -3.275 4.177 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.107 -1.000 3.714 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.578 -4.469 3.492 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.300 -4.391 3.881 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.322 -0.911 4.209 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.278 -2.395 4.283 1.00 0.00 H new ATOM 73 N ILE A 20 -7.290 -1.243 -0.743 1.00 0.00 N ATOM 74 CA ILE A 20 -6.169 -1.956 -1.346 1.00 0.00 C ATOM 75 C ILE A 20 -5.039 -0.993 -1.699 1.00 0.00 C ATOM 76 O ILE A 20 -3.860 -1.342 -1.602 1.00 0.00 O ATOM 77 CB ILE A 20 -6.624 -2.709 -2.598 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.348 -1.749 -3.540 1.00 0.00 C ATOM 79 CG2 ILE A 20 -7.574 -3.842 -2.200 1.00 0.00 C ATOM 80 CD1 ILE A 20 -7.810 -2.511 -4.779 1.00 0.00 C ATOM 0 H ILE A 20 -8.108 -1.144 -1.344 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.796 -2.675 -0.617 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.752 -3.125 -3.103 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.203 -1.301 -3.034 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.684 -0.933 -3.827 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -7.897 -4.377 -3.093 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.058 -4.531 -1.531 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.444 -3.426 -1.692 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.327 -1.829 -5.454 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -6.945 -2.938 -5.287 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.488 -3.311 -4.482 1.00 0.00 H new ATOM 92 N VAL A 21 -5.395 0.223 -2.100 1.00 0.00 N ATOM 93 CA VAL A 21 -4.383 1.212 -2.449 1.00 0.00 C ATOM 94 C VAL A 21 -3.389 1.344 -1.300 1.00 0.00 C ATOM 95 O VAL A 21 -2.207 1.617 -1.513 1.00 0.00 O ATOM 96 CB VAL A 21 -5.039 2.568 -2.738 1.00 0.00 C ATOM 97 CG1 VAL A 21 -3.972 3.670 -2.749 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.730 2.519 -4.105 1.00 0.00 C ATOM 0 H VAL A 21 -6.359 0.543 -2.190 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.858 0.886 -3.347 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.773 2.784 -1.962 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.444 4.631 -2.955 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.479 3.708 -1.778 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.235 3.455 -3.522 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.197 3.482 -4.312 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.993 2.300 -4.878 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.493 1.740 -4.100 1.00 0.00 H new ATOM 108 N GLN A 22 -3.880 1.138 -0.081 1.00 0.00 N ATOM 109 CA GLN A 22 -3.029 1.225 1.099 1.00 0.00 C ATOM 110 C GLN A 22 -1.971 0.118 1.085 1.00 0.00 C ATOM 111 O GLN A 22 -0.887 0.277 1.644 1.00 0.00 O ATOM 112 CB GLN A 22 -3.893 1.133 2.372 1.00 0.00 C ATOM 113 CG GLN A 22 -4.112 -0.332 2.781 1.00 0.00 C ATOM 114 CD GLN A 22 -3.027 -0.780 3.755 1.00 0.00 C ATOM 115 OE1 GLN A 22 -3.241 -1.701 4.543 1.00 0.00 O ATOM 116 NE2 GLN A 22 -1.870 -0.182 3.747 1.00 0.00 N ATOM 0 H GLN A 22 -4.855 0.911 0.114 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.512 2.185 1.091 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.408 1.673 3.185 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.856 1.614 2.199 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.093 -0.445 3.243 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.101 -0.969 1.896 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.695 0.581 3.093 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.139 -0.477 4.395 1.00 0.00 H new ATOM 125 N ARG A 23 -2.299 -1.005 0.447 1.00 0.00 N ATOM 126 CA ARG A 23 -1.373 -2.135 0.374 1.00 0.00 C ATOM 127 C ARG A 23 -0.119 -1.776 -0.406 1.00 0.00 C ATOM 128 O ARG A 23 0.960 -2.290 -0.117 1.00 0.00 O ATOM 129 CB ARG A 23 -2.051 -3.339 -0.286 1.00 0.00 C ATOM 130 CG ARG A 23 -3.275 -3.757 0.531 1.00 0.00 C ATOM 131 CD ARG A 23 -4.024 -4.870 -0.207 1.00 0.00 C ATOM 132 NE ARG A 23 -5.074 -5.417 0.643 1.00 0.00 N ATOM 133 CZ ARG A 23 -6.041 -6.178 0.142 1.00 0.00 C ATOM 134 NH1 ARG A 23 -6.057 -6.460 -1.132 1.00 0.00 N ATOM 135 NH2 ARG A 23 -6.972 -6.649 0.925 1.00 0.00 N ATOM 0 H ARG A 23 -3.191 -1.156 -0.023 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.087 -2.389 1.395 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.350 -3.087 -1.303 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.349 -4.170 -0.357 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.966 -4.103 1.517 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.933 -2.901 0.685 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.458 -4.479 -1.127 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.329 -5.659 -0.493 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.066 -5.212 1.642 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.327 -6.096 -1.744 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.800 -7.044 -1.516 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.958 -6.433 1.922 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.714 -7.233 0.540 1.00 0.00 H new ATOM 149 N ILE A 24 -0.250 -0.897 -1.392 1.00 0.00 N ATOM 150 CA ILE A 24 0.907 -0.510 -2.172 1.00 0.00 C ATOM 151 C ILE A 24 1.822 0.354 -1.328 1.00 0.00 C ATOM 152 O ILE A 24 3.042 0.242 -1.396 1.00 0.00 O ATOM 153 CB ILE A 24 0.504 0.261 -3.424 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.334 -0.638 -4.337 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.775 0.686 -4.156 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.660 -0.976 -3.653 1.00 0.00 C ATOM 0 H ILE A 24 -1.126 -0.450 -1.662 1.00 0.00 H new ATOM 0 HA ILE A 24 1.423 -1.419 -2.480 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.086 1.136 -3.151 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.521 -0.135 -5.286 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.213 -1.553 -4.564 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.509 1.240 -5.056 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.376 1.320 -3.504 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.350 -0.199 -4.431 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.253 -1.616 -4.306 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.464 -1.497 -2.716 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.209 -0.057 -3.449 1.00 0.00 H new ATOM 168 N LYS A 25 1.223 1.210 -0.517 1.00 0.00 N ATOM 169 CA LYS A 25 2.008 2.078 0.346 1.00 0.00 C ATOM 170 C LYS A 25 3.060 1.248 1.055 1.00 0.00 C ATOM 171 O LYS A 25 4.157 1.712 1.344 1.00 0.00 O ATOM 172 CB LYS A 25 1.113 2.769 1.369 1.00 0.00 C ATOM 173 CG LYS A 25 0.067 3.608 0.638 1.00 0.00 C ATOM 174 CD LYS A 25 -0.693 4.471 1.650 1.00 0.00 C ATOM 175 CE LYS A 25 0.028 5.811 1.832 1.00 0.00 C ATOM 176 NZ LYS A 25 -0.324 6.390 3.160 1.00 0.00 N ATOM 0 H LYS A 25 0.212 1.323 -0.438 1.00 0.00 H new ATOM 0 HA LYS A 25 2.489 2.846 -0.260 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.624 2.028 2.002 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.711 3.402 2.024 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.549 4.241 -0.107 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.627 2.959 0.104 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.713 4.640 1.305 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.762 3.952 2.606 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.106 5.668 1.760 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.256 6.500 1.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.166 7.299 3.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.352 6.540 3.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.032 5.735 3.913 1.00 0.00 H new ATOM 190 N ASP A 26 2.707 0.005 1.319 1.00 0.00 N ATOM 191 CA ASP A 26 3.618 -0.914 1.976 1.00 0.00 C ATOM 192 C ASP A 26 4.691 -1.374 0.991 1.00 0.00 C ATOM 193 O ASP A 26 5.803 -1.733 1.386 1.00 0.00 O ATOM 194 CB ASP A 26 2.834 -2.123 2.474 1.00 0.00 C ATOM 195 CG ASP A 26 3.685 -2.942 3.439 1.00 0.00 C ATOM 196 OD1 ASP A 26 4.779 -3.320 3.057 1.00 0.00 O ATOM 197 OD2 ASP A 26 3.228 -3.178 4.546 1.00 0.00 O ATOM 0 H ASP A 26 1.796 -0.392 1.089 1.00 0.00 H new ATOM 0 HA ASP A 26 4.097 -0.412 2.816 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.922 -1.794 2.972 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.531 -2.742 1.630 1.00 0.00 H new ATOM 202 N PHE A 27 4.347 -1.357 -0.294 1.00 0.00 N ATOM 203 CA PHE A 27 5.282 -1.771 -1.333 1.00 0.00 C ATOM 204 C PHE A 27 6.398 -0.745 -1.477 1.00 0.00 C ATOM 205 O PHE A 27 7.559 -1.102 -1.679 1.00 0.00 O ATOM 206 CB PHE A 27 4.536 -1.949 -2.668 1.00 0.00 C ATOM 207 CG PHE A 27 5.147 -1.067 -3.738 1.00 0.00 C ATOM 208 CD1 PHE A 27 4.960 0.322 -3.700 1.00 0.00 C ATOM 209 CD2 PHE A 27 5.905 -1.639 -4.761 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.531 1.133 -4.679 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.475 -0.827 -5.742 1.00 0.00 C ATOM 212 CZ PHE A 27 6.291 0.561 -5.704 1.00 0.00 C ATOM 0 H PHE A 27 3.433 -1.063 -0.638 1.00 0.00 H new ATOM 0 HA PHE A 27 5.727 -2.725 -1.051 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.580 -2.993 -2.980 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.483 -1.699 -2.539 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.372 0.765 -2.910 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.050 -2.709 -4.793 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.387 2.203 -4.646 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.060 -1.270 -6.534 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.735 1.187 -6.464 1.00 0.00 H new ATOM 222 N LEU A 28 6.049 0.532 -1.373 1.00 0.00 N ATOM 223 CA LEU A 28 7.049 1.574 -1.495 1.00 0.00 C ATOM 224 C LEU A 28 7.919 1.580 -0.252 1.00 0.00 C ATOM 225 O LEU A 28 9.111 1.866 -0.323 1.00 0.00 O ATOM 226 CB LEU A 28 6.390 2.941 -1.732 1.00 0.00 C ATOM 227 CG LEU A 28 5.799 3.472 -0.425 1.00 0.00 C ATOM 228 CD1 LEU A 28 6.894 4.130 0.435 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.703 4.502 -0.735 1.00 0.00 C ATOM 0 H LEU A 28 5.098 0.862 -1.208 1.00 0.00 H new ATOM 0 HA LEU A 28 7.680 1.372 -2.361 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.125 3.646 -2.121 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.607 2.850 -2.484 1.00 0.00 H new ATOM 0 HG LEU A 28 5.372 2.636 0.129 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.455 4.502 1.361 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.664 3.395 0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.339 4.960 -0.115 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.283 4.879 0.198 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.131 5.330 -1.301 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.916 4.030 -1.322 1.00 0.00 H new ATOM 241 N ARG A 29 7.330 1.208 0.880 1.00 0.00 N ATOM 242 CA ARG A 29 8.086 1.123 2.116 1.00 0.00 C ATOM 243 C ARG A 29 9.053 -0.043 1.983 1.00 0.00 C ATOM 244 O ARG A 29 10.088 -0.102 2.649 1.00 0.00 O ATOM 245 CB ARG A 29 7.139 0.891 3.310 1.00 0.00 C ATOM 246 CG ARG A 29 6.984 2.176 4.147 1.00 0.00 C ATOM 247 CD ARG A 29 5.613 2.808 3.888 1.00 0.00 C ATOM 248 NE ARG A 29 4.558 1.984 4.466 1.00 0.00 N ATOM 249 CZ ARG A 29 3.333 2.464 4.650 1.00 0.00 C ATOM 250 NH1 ARG A 29 3.055 3.693 4.306 1.00 0.00 N ATOM 251 NH2 ARG A 29 2.408 1.708 5.173 1.00 0.00 N ATOM 0 H ARG A 29 6.343 0.964 0.963 1.00 0.00 H new ATOM 0 HA ARG A 29 8.627 2.053 2.294 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.163 0.568 2.948 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.528 0.089 3.937 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.093 1.945 5.207 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.773 2.883 3.892 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.579 3.809 4.319 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.452 2.917 2.815 1.00 0.00 H new ATOM 0 HE ARG A 29 4.764 1.022 4.734 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.778 4.284 3.896 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.115 4.062 4.447 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.625 0.748 5.441 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.468 2.077 5.314 1.00 0.00 H new ATOM 265 N ASN A 30 8.692 -0.968 1.098 1.00 0.00 N ATOM 266 CA ASN A 30 9.505 -2.146 0.840 1.00 0.00 C ATOM 267 C ASN A 30 10.564 -1.844 -0.219 1.00 0.00 C ATOM 268 O ASN A 30 11.668 -2.385 -0.175 1.00 0.00 O ATOM 269 CB ASN A 30 8.610 -3.290 0.354 1.00 0.00 C ATOM 270 CG ASN A 30 9.457 -4.430 -0.200 1.00 0.00 C ATOM 271 OD1 ASN A 30 10.326 -4.958 0.496 1.00 0.00 O ATOM 272 ND2 ASN A 30 9.252 -4.843 -1.422 1.00 0.00 N ATOM 0 H ASN A 30 7.836 -0.921 0.546 1.00 0.00 H new ATOM 0 HA ASN A 30 10.005 -2.435 1.765 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.994 -3.653 1.177 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.930 -2.926 -0.416 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.812 -5.605 -1.803 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.532 -4.403 -1.995 1.00 0.00 H new ATOM 279 N LEU A 31 10.217 -0.984 -1.178 1.00 0.00 N ATOM 280 CA LEU A 31 11.153 -0.637 -2.244 1.00 0.00 C ATOM 281 C LEU A 31 12.098 0.475 -1.804 1.00 0.00 C ATOM 282 O LEU A 31 13.309 0.267 -1.724 1.00 0.00 O ATOM 283 CB LEU A 31 10.387 -0.205 -3.499 1.00 0.00 C ATOM 284 CG LEU A 31 10.211 -1.402 -4.437 1.00 0.00 C ATOM 285 CD1 LEU A 31 9.255 -2.415 -3.804 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.637 -0.919 -5.766 1.00 0.00 C ATOM 0 H LEU A 31 9.309 -0.522 -1.238 1.00 0.00 H new ATOM 0 HA LEU A 31 11.748 -1.521 -2.472 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.413 0.197 -3.221 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.927 0.592 -4.009 1.00 0.00 H new ATOM 0 HG LEU A 31 11.177 -1.878 -4.607 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.131 -3.266 -4.474 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.665 -2.757 -2.854 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.287 -1.944 -3.633 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.510 -1.768 -6.438 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.671 -0.444 -5.594 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.320 -0.199 -6.217 1.00 0.00 H new ATOM 298 N VAL A 32 11.551 1.648 -1.502 1.00 0.00 N ATOM 299 CA VAL A 32 12.392 2.749 -1.057 1.00 0.00 C ATOM 300 C VAL A 32 13.229 2.270 0.112 1.00 0.00 C ATOM 301 O VAL A 32 14.386 2.660 0.268 1.00 0.00 O ATOM 302 CB VAL A 32 11.548 3.952 -0.622 1.00 0.00 C ATOM 303 CG1 VAL A 32 10.476 4.246 -1.676 1.00 0.00 C ATOM 304 CG2 VAL A 32 10.883 3.670 0.736 1.00 0.00 C ATOM 0 H VAL A 32 10.554 1.857 -1.556 1.00 0.00 H new ATOM 0 HA VAL A 32 13.028 3.066 -1.884 1.00 0.00 H new ATOM 0 HB VAL A 32 12.199 4.821 -0.522 1.00 0.00 H new ATOM 0 HG11 VAL A 32 9.880 5.102 -1.360 1.00 0.00 H new ATOM 0 HG12 VAL A 32 10.955 4.469 -2.629 1.00 0.00 H new ATOM 0 HG13 VAL A 32 9.829 3.376 -1.790 1.00 0.00 H new ATOM 0 HG21 VAL A 32 10.286 4.532 1.035 1.00 0.00 H new ATOM 0 HG22 VAL A 32 10.239 2.794 0.651 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.652 3.484 1.486 1.00 0.00 H new HETATM 314 N NH2 A 33 12.698 1.405 0.922 1.00 0.00 N TER 317 NH2 A 33