USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 199 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 1 GLU N :NH3+ -160:sc= 0 (180deg=-0.133) USER MOD Single : A 2 THR OG1 : rot 180:sc=-0.00908 USER MOD Single : A 5 GLN : amide:sc= -0.118 K(o=-0.12,f=-0.97) USER MOD Single : A 13 MET CE :methyl 175:sc= 0 (180deg=-0.0155) USER MOD Single : A 14 SER OG : rot 180:sc= 0.42 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.03) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -13.421 -8.378 -7.298 1.00 0.00 N ATOM 2 CA GLU A 1 -12.730 -7.388 -6.429 1.00 0.00 C ATOM 3 C GLU A 1 -12.863 -7.758 -4.956 1.00 0.00 C ATOM 4 O GLU A 1 -13.969 -7.822 -4.419 1.00 0.00 O ATOM 5 CB GLU A 1 -13.340 -6.009 -6.684 1.00 0.00 C ATOM 6 CG GLU A 1 -12.992 -5.432 -8.048 1.00 0.00 C ATOM 7 CD GLU A 1 -11.963 -4.322 -7.966 1.00 0.00 C ATOM 8 OE1 GLU A 1 -10.792 -4.620 -7.647 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.327 -3.155 -8.222 1.00 0.00 O ATOM 0 H1 GLU A 1 -13.047 -8.311 -8.266 1.00 0.00 H new ATOM 0 H2 GLU A 1 -13.258 -9.337 -6.930 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.442 -8.180 -7.306 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.667 -7.381 -6.670 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -14.424 -6.078 -6.594 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.999 -5.321 -5.910 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -12.612 -6.228 -8.689 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -13.898 -5.049 -8.518 1.00 0.00 H new ATOM 18 N THR A 2 -11.729 -8.001 -4.308 1.00 0.00 N ATOM 19 CA THR A 2 -11.719 -8.365 -2.895 1.00 0.00 C ATOM 20 C THR A 2 -11.141 -7.238 -2.047 1.00 0.00 C ATOM 21 O THR A 2 -10.847 -6.155 -2.553 1.00 0.00 O ATOM 22 CB THR A 2 -10.910 -9.645 -2.682 1.00 0.00 C ATOM 23 OG1 THR A 2 -10.904 -10.014 -1.314 1.00 0.00 O ATOM 24 CG2 THR A 2 -9.469 -9.525 -3.132 1.00 0.00 C ATOM 0 H THR A 2 -10.805 -7.953 -4.738 1.00 0.00 H new ATOM 0 HA THR A 2 -12.749 -8.538 -2.583 1.00 0.00 H new ATOM 0 HB THR A 2 -11.402 -10.402 -3.293 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.383 -10.836 -1.199 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.952 -10.468 -2.953 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.438 -9.291 -4.196 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.978 -8.730 -2.571 1.00 0.00 H new ATOM 32 N ARG A 3 -10.980 -7.499 -0.755 1.00 0.00 N ATOM 33 CA ARG A 3 -10.437 -6.508 0.165 1.00 0.00 C ATOM 34 C ARG A 3 -8.919 -6.622 0.255 1.00 0.00 C ATOM 35 O ARG A 3 -8.224 -5.628 0.467 1.00 0.00 O ATOM 36 CB ARG A 3 -11.056 -6.677 1.554 1.00 0.00 C ATOM 37 CG ARG A 3 -12.576 -6.641 1.551 1.00 0.00 C ATOM 38 CD ARG A 3 -13.125 -6.179 2.892 1.00 0.00 C ATOM 39 NE ARG A 3 -14.545 -5.841 2.816 1.00 0.00 N ATOM 40 CZ ARG A 3 -15.183 -5.116 3.731 1.00 0.00 C ATOM 41 NH1 ARG A 3 -14.536 -4.654 4.793 1.00 0.00 N ATOM 42 NH2 ARG A 3 -16.475 -4.852 3.585 1.00 0.00 N ATOM 0 H ARG A 3 -11.218 -8.391 -0.321 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.687 -5.519 -0.219 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -10.724 -7.625 1.978 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -10.683 -5.888 2.207 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -12.924 -5.972 0.764 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -12.964 -7.633 1.320 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -12.979 -6.964 3.634 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -12.563 -5.310 3.233 1.00 0.00 H new ATOM 0 HE ARG A 3 -15.078 -6.181 2.015 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.543 -4.854 4.912 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -15.032 -4.099 5.490 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -16.979 -5.205 2.771 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -16.964 -4.296 4.286 1.00 0.00 H new ATOM 56 N GLU A 4 -8.412 -7.839 0.091 1.00 0.00 N ATOM 57 CA GLU A 4 -6.975 -8.084 0.153 1.00 0.00 C ATOM 58 C GLU A 4 -6.238 -7.274 -0.908 1.00 0.00 C ATOM 59 O GLU A 4 -5.089 -6.878 -0.713 1.00 0.00 O ATOM 60 CB GLU A 4 -6.683 -9.577 -0.029 1.00 0.00 C ATOM 61 CG GLU A 4 -6.352 -10.294 1.269 1.00 0.00 C ATOM 62 CD GLU A 4 -5.952 -11.740 1.051 1.00 0.00 C ATOM 63 OE1 GLU A 4 -6.473 -12.363 0.101 1.00 0.00 O ATOM 64 OE2 GLU A 4 -5.119 -12.250 1.829 1.00 0.00 O ATOM 0 H GLU A 4 -8.974 -8.671 -0.086 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.619 -7.769 1.134 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.549 -10.055 -0.488 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.850 -9.694 -0.722 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.541 -9.769 1.773 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.217 -10.256 1.931 1.00 0.00 H new ATOM 71 N GLN A 5 -6.905 -7.033 -2.032 1.00 0.00 N ATOM 72 CA GLN A 5 -6.310 -6.271 -3.125 1.00 0.00 C ATOM 73 C GLN A 5 -6.305 -4.779 -2.809 1.00 0.00 C ATOM 74 O GLN A 5 -5.373 -4.062 -3.171 1.00 0.00 O ATOM 75 CB GLN A 5 -7.072 -6.528 -4.426 1.00 0.00 C ATOM 76 CG GLN A 5 -6.871 -7.926 -4.984 1.00 0.00 C ATOM 77 CD GLN A 5 -6.972 -7.972 -6.496 1.00 0.00 C ATOM 78 OE1 GLN A 5 -6.513 -7.063 -7.188 1.00 0.00 O ATOM 79 NE2 GLN A 5 -7.577 -9.033 -7.017 1.00 0.00 N ATOM 0 H GLN A 5 -7.857 -7.354 -2.210 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.278 -6.600 -3.246 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.136 -6.365 -4.252 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.756 -5.799 -5.172 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.893 -8.298 -4.678 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.616 -8.595 -4.554 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.943 -9.763 -6.406 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.676 -9.118 -8.029 1.00 0.00 H new ATOM 88 N ARG A 6 -7.351 -4.318 -2.131 1.00 0.00 N ATOM 89 CA ARG A 6 -7.464 -2.912 -1.765 1.00 0.00 C ATOM 90 C ARG A 6 -6.352 -2.513 -0.803 1.00 0.00 C ATOM 91 O ARG A 6 -5.769 -1.436 -0.921 1.00 0.00 O ATOM 92 CB ARG A 6 -8.827 -2.640 -1.129 1.00 0.00 C ATOM 93 CG ARG A 6 -9.374 -1.254 -1.433 1.00 0.00 C ATOM 94 CD ARG A 6 -10.183 -0.704 -0.268 1.00 0.00 C ATOM 95 NE ARG A 6 -9.762 0.645 0.103 1.00 0.00 N ATOM 96 CZ ARG A 6 -10.508 1.486 0.816 1.00 0.00 C ATOM 97 NH1 ARG A 6 -11.712 1.120 1.238 1.00 0.00 N ATOM 98 NH2 ARG A 6 -10.047 2.694 1.108 1.00 0.00 N ATOM 0 H ARG A 6 -8.132 -4.898 -1.824 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.368 -2.314 -2.672 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.538 -3.387 -1.480 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.745 -2.761 -0.049 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.549 -0.577 -1.656 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.001 -1.297 -2.324 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.240 -0.694 -0.534 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.077 -1.366 0.591 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.842 0.961 -0.203 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.069 0.191 1.016 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.280 1.768 1.784 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.122 2.978 0.786 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.618 3.339 1.654 1.00 0.00 H new ATOM 112 N ALA A 7 -6.065 -3.393 0.148 1.00 0.00 N ATOM 113 CA ALA A 7 -5.021 -3.142 1.135 1.00 0.00 C ATOM 114 C ALA A 7 -3.673 -2.904 0.461 1.00 0.00 C ATOM 115 O ALA A 7 -2.823 -2.187 0.988 1.00 0.00 O ATOM 116 CB ALA A 7 -4.928 -4.304 2.111 1.00 0.00 C ATOM 0 H ALA A 7 -6.541 -4.288 0.257 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.286 -2.240 1.686 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.145 -4.103 2.842 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.882 -4.425 2.625 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.691 -5.218 1.567 1.00 0.00 H new ATOM 122 N ILE A 8 -3.485 -3.511 -0.707 1.00 0.00 N ATOM 123 CA ILE A 8 -2.242 -3.366 -1.452 1.00 0.00 C ATOM 124 C ILE A 8 -2.095 -1.954 -2.010 1.00 0.00 C ATOM 125 O ILE A 8 -1.086 -1.285 -1.784 1.00 0.00 O ATOM 126 CB ILE A 8 -2.166 -4.375 -2.614 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.368 -5.800 -2.094 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.837 -4.253 -3.345 1.00 0.00 C ATOM 129 CD1 ILE A 8 -1.243 -6.285 -1.204 1.00 0.00 C ATOM 0 H ILE A 8 -4.179 -4.108 -1.157 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.429 -3.563 -0.753 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.964 -4.149 -3.321 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.305 -5.846 -1.539 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.467 -6.477 -2.943 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.803 -4.974 -4.162 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.734 -3.245 -3.746 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.020 -4.453 -2.651 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.454 -7.302 -0.873 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.306 -6.272 -1.762 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.158 -5.631 -0.336 1.00 0.00 H new ATOM 141 N ARG A 9 -3.110 -1.511 -2.740 1.00 0.00 N ATOM 142 CA ARG A 9 -3.108 -0.182 -3.342 1.00 0.00 C ATOM 143 C ARG A 9 -2.731 0.891 -2.323 1.00 0.00 C ATOM 144 O ARG A 9 -2.069 1.873 -2.658 1.00 0.00 O ATOM 145 CB ARG A 9 -4.484 0.125 -3.934 1.00 0.00 C ATOM 146 CG ARG A 9 -4.681 -0.430 -5.337 1.00 0.00 C ATOM 147 CD ARG A 9 -5.716 -1.544 -5.356 1.00 0.00 C ATOM 148 NE ARG A 9 -7.081 -1.023 -5.358 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.696 -0.559 -6.443 1.00 0.00 C ATOM 150 NH1 ARG A 9 -7.074 -0.551 -7.615 1.00 0.00 N ATOM 151 NH2 ARG A 9 -8.938 -0.102 -6.356 1.00 0.00 N ATOM 0 H ARG A 9 -3.951 -2.056 -2.931 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.360 -0.173 -4.134 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.252 -0.286 -3.279 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.628 1.205 -3.956 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.995 0.371 -6.006 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.732 -0.808 -5.717 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.564 -2.165 -6.239 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.574 -2.186 -4.486 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.593 -1.014 -4.476 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.119 -0.902 -7.688 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.551 -0.194 -8.443 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.421 -0.106 -5.458 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.410 0.254 -7.187 1.00 0.00 H new ATOM 165 N LEU A 10 -3.157 0.696 -1.081 1.00 0.00 N ATOM 166 CA LEU A 10 -2.862 1.649 -0.015 1.00 0.00 C ATOM 167 C LEU A 10 -1.591 1.259 0.733 1.00 0.00 C ATOM 168 O LEU A 10 -0.894 2.115 1.277 1.00 0.00 O ATOM 169 CB LEU A 10 -4.038 1.738 0.960 1.00 0.00 C ATOM 170 CG LEU A 10 -4.392 0.431 1.672 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.596 0.293 2.960 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.886 0.370 1.959 1.00 0.00 C ATOM 0 H LEU A 10 -3.707 -0.111 -0.786 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.704 2.626 -0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.810 2.493 1.712 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.916 2.086 0.415 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.132 -0.400 1.017 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.861 -0.642 3.453 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.530 0.293 2.731 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.825 1.129 3.621 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.121 -0.566 2.466 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.169 1.208 2.596 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.439 0.424 1.021 1.00 0.00 H new ATOM 184 N ALA A 11 -1.292 -0.036 0.755 1.00 0.00 N ATOM 185 CA ALA A 11 -0.102 -0.534 1.436 1.00 0.00 C ATOM 186 C ALA A 11 1.169 -0.115 0.704 1.00 0.00 C ATOM 187 O ALA A 11 2.243 -0.037 1.302 1.00 0.00 O ATOM 188 CB ALA A 11 -0.163 -2.049 1.565 1.00 0.00 C ATOM 0 H ALA A 11 -1.857 -0.759 0.309 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.076 -0.095 2.433 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.731 -2.407 2.075 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.046 -2.330 2.140 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.219 -2.497 0.573 1.00 0.00 H new ATOM 194 N ARG A 12 1.044 0.151 -0.593 1.00 0.00 N ATOM 195 CA ARG A 12 2.186 0.560 -1.403 1.00 0.00 C ATOM 196 C ARG A 12 2.329 2.079 -1.423 1.00 0.00 C ATOM 197 O ARG A 12 2.478 2.686 -2.484 1.00 0.00 O ATOM 198 CB ARG A 12 2.039 0.028 -2.830 1.00 0.00 C ATOM 199 CG ARG A 12 3.347 -0.004 -3.606 1.00 0.00 C ATOM 200 CD ARG A 12 3.874 -1.423 -3.752 1.00 0.00 C ATOM 201 NE ARG A 12 3.955 -2.113 -2.467 1.00 0.00 N ATOM 202 CZ ARG A 12 4.692 -3.200 -2.255 1.00 0.00 C ATOM 203 NH1 ARG A 12 5.412 -3.726 -3.239 1.00 0.00 N ATOM 204 NH2 ARG A 12 4.710 -3.766 -1.055 1.00 0.00 N ATOM 0 H ARG A 12 0.164 0.091 -1.105 1.00 0.00 H new ATOM 0 HA ARG A 12 3.086 0.139 -0.955 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.624 -0.979 -2.792 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.322 0.648 -3.368 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.196 0.433 -4.593 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.089 0.610 -3.096 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.224 -1.984 -4.424 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.862 -1.397 -4.212 1.00 0.00 H new ATOM 0 HE ARG A 12 3.415 -1.739 -1.687 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.402 -3.296 -4.164 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.975 -4.560 -3.070 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.159 -3.368 -0.295 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.275 -4.599 -0.893 1.00 0.00 H new ATOM 218 N MET A 13 2.282 2.689 -0.243 1.00 0.00 N ATOM 219 CA MET A 13 2.409 4.137 -0.126 1.00 0.00 C ATOM 220 C MET A 13 3.869 4.543 0.047 1.00 0.00 C ATOM 221 O MET A 13 4.284 5.613 -0.394 1.00 0.00 O ATOM 222 CB MET A 13 1.581 4.650 1.054 1.00 0.00 C ATOM 223 CG MET A 13 1.941 4.000 2.379 1.00 0.00 C ATOM 224 SD MET A 13 1.745 5.121 3.778 1.00 0.00 S ATOM 225 CE MET A 13 -0.023 5.402 3.742 1.00 0.00 C ATOM 0 H MET A 13 2.157 2.203 0.645 1.00 0.00 H new ATOM 0 HA MET A 13 2.033 4.585 -1.046 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.715 5.728 1.140 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.525 4.476 0.849 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.313 3.122 2.531 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.973 3.651 2.340 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.313 6.006 4.602 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.290 5.926 2.824 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.544 4.445 3.778 1.00 0.00 H new ATOM 235 N SER A 14 4.645 3.676 0.693 1.00 0.00 N ATOM 236 CA SER A 14 6.061 3.937 0.926 1.00 0.00 C ATOM 237 C SER A 14 6.262 5.266 1.649 1.00 0.00 C ATOM 238 O SER A 14 5.324 5.812 2.231 1.00 0.00 O ATOM 239 CB SER A 14 6.819 3.934 -0.403 1.00 0.00 C ATOM 240 OG SER A 14 8.206 4.147 -0.205 1.00 0.00 O ATOM 0 H SER A 14 4.315 2.785 1.065 1.00 0.00 H new ATOM 0 HA SER A 14 6.455 3.145 1.563 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.664 2.982 -0.910 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.419 4.711 -1.054 1.00 0.00 H new ATOM 0 HG SER A 14 8.665 4.138 -1.071 1.00 0.00 H new ATOM 246 N ALA A 15 7.490 5.778 1.622 1.00 0.00 N ATOM 247 CA ALA A 15 7.803 7.036 2.288 1.00 0.00 C ATOM 248 C ALA A 15 7.529 6.923 3.783 1.00 0.00 C ATOM 249 O ALA A 15 7.423 5.817 4.314 1.00 0.00 O ATOM 250 CB ALA A 15 6.996 8.172 1.678 1.00 0.00 C ATOM 0 H ALA A 15 8.281 5.342 1.148 1.00 0.00 H new ATOM 0 HA ALA A 15 8.862 7.254 2.147 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.240 9.105 2.185 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.237 8.261 0.619 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.932 7.965 1.792 1.00 0.00 H new ATOM 256 N TYR A 16 7.413 8.061 4.463 1.00 0.00 N ATOM 257 CA TYR A 16 7.147 8.060 5.903 1.00 0.00 C ATOM 258 C TYR A 16 6.027 7.082 6.239 1.00 0.00 C ATOM 259 O TYR A 16 4.986 7.064 5.582 1.00 0.00 O ATOM 260 CB TYR A 16 6.788 9.458 6.427 1.00 0.00 C ATOM 261 CG TYR A 16 6.596 10.504 5.355 1.00 0.00 C ATOM 262 CD1 TYR A 16 5.596 10.370 4.403 1.00 0.00 C ATOM 263 CD2 TYR A 16 7.414 11.624 5.297 1.00 0.00 C ATOM 264 CE1 TYR A 16 5.414 11.324 3.420 1.00 0.00 C ATOM 265 CE2 TYR A 16 7.239 12.584 4.317 1.00 0.00 C ATOM 266 CZ TYR A 16 6.238 12.429 3.381 1.00 0.00 C ATOM 267 OH TYR A 16 6.060 13.382 2.405 1.00 0.00 O ATOM 0 H TYR A 16 7.498 8.988 4.047 1.00 0.00 H new ATOM 0 HA TYR A 16 8.067 7.745 6.396 1.00 0.00 H new ATOM 0 HB2 TYR A 16 5.872 9.387 7.014 1.00 0.00 H new ATOM 0 HB3 TYR A 16 7.575 9.791 7.103 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.949 9.506 4.431 1.00 0.00 H new ATOM 0 HD2 TYR A 16 8.199 11.748 6.028 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.631 11.205 2.686 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.883 13.451 4.285 1.00 0.00 H new ATOM 0 HH TYR A 16 6.722 14.095 2.520 1.00 0.00 H new ATOM 277 N ALA A 17 6.253 6.264 7.257 1.00 0.00 N ATOM 278 CA ALA A 17 5.264 5.275 7.670 1.00 0.00 C ATOM 279 C ALA A 17 5.626 4.663 9.020 1.00 0.00 C ATOM 280 O ALA A 17 4.764 4.484 9.880 1.00 0.00 O ATOM 281 CB ALA A 17 5.139 4.190 6.609 1.00 0.00 C ATOM 0 H ALA A 17 7.109 6.264 7.811 1.00 0.00 H new ATOM 0 HA ALA A 17 4.303 5.777 7.780 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.398 3.455 6.925 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.826 4.638 5.666 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.103 3.699 6.475 1.00 0.00 H new ATOM 287 N ALA A 18 6.903 4.344 9.199 1.00 0.00 N ATOM 288 CA ALA A 18 7.374 3.752 10.446 1.00 0.00 C ATOM 289 C ALA A 18 8.789 4.214 10.775 1.00 0.00 C ATOM 290 O ALA A 18 9.022 4.849 11.803 1.00 0.00 O ATOM 291 CB ALA A 18 7.316 2.235 10.362 1.00 0.00 C ATOM 0 H ALA A 18 7.630 4.485 8.497 1.00 0.00 H new ATOM 0 HA ALA A 18 6.718 4.086 11.250 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.670 1.805 11.299 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.288 1.920 10.184 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.948 1.891 9.543 1.00 0.00 H new ATOM 297 N ARG A 19 9.733 3.886 9.897 1.00 0.00 N ATOM 298 CA ARG A 19 11.126 4.264 10.095 1.00 0.00 C ATOM 299 C ARG A 19 11.273 5.778 10.212 1.00 0.00 C ATOM 300 O ARG A 19 12.055 6.274 11.021 1.00 0.00 O ATOM 301 CB ARG A 19 11.979 3.744 8.939 1.00 0.00 C ATOM 302 CG ARG A 19 11.367 3.993 7.568 1.00 0.00 C ATOM 303 CD ARG A 19 11.223 2.703 6.775 1.00 0.00 C ATOM 304 NE ARG A 19 11.583 2.879 5.371 1.00 0.00 N ATOM 305 CZ ARG A 19 12.824 3.118 4.948 1.00 0.00 C ATOM 306 NH1 ARG A 19 13.822 3.208 5.817 1.00 0.00 N ATOM 307 NH2 ARG A 19 13.064 3.266 3.653 1.00 0.00 N ATOM 0 H ARG A 19 9.557 3.359 9.042 1.00 0.00 H new ATOM 0 HA ARG A 19 11.470 3.816 11.027 1.00 0.00 H new ATOM 0 HB2 ARG A 19 12.960 4.218 8.981 1.00 0.00 H new ATOM 0 HB3 ARG A 19 12.136 2.673 9.068 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.389 4.460 7.685 1.00 0.00 H new ATOM 0 HG3 ARG A 19 11.990 4.694 7.013 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.856 1.933 7.217 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.195 2.349 6.844 1.00 0.00 H new ATOM 0 HE ARG A 19 10.842 2.815 4.673 1.00 0.00 H new ATOM 0 HH11 ARG A 19 13.642 3.094 6.814 1.00 0.00 H new ATOM 0 HH12 ARG A 19 14.770 3.391 5.488 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.299 3.197 2.981 1.00 0.00 H new ATOM 0 HH22 ARG A 19 14.013 3.449 3.328 1.00 0.00 H new ATOM 321 N ARG A 20 10.516 6.507 9.396 1.00 0.00 N ATOM 322 CA ARG A 20 10.565 7.964 9.409 1.00 0.00 C ATOM 323 C ARG A 20 9.516 8.538 10.356 1.00 0.00 C ATOM 324 O ARG A 20 8.718 7.801 10.935 1.00 0.00 O ATOM 325 CB ARG A 20 10.349 8.514 7.998 1.00 0.00 C ATOM 326 CG ARG A 20 11.640 8.724 7.223 1.00 0.00 C ATOM 327 CD ARG A 20 11.568 9.965 6.347 1.00 0.00 C ATOM 328 NE ARG A 20 12.895 10.425 5.939 1.00 0.00 N ATOM 329 CZ ARG A 20 13.730 11.082 6.740 1.00 0.00 C ATOM 330 NH1 ARG A 20 13.381 11.359 7.991 1.00 0.00 N ATOM 331 NH2 ARG A 20 14.917 11.463 6.290 1.00 0.00 N ATOM 0 H ARG A 20 9.863 6.112 8.719 1.00 0.00 H new ATOM 0 HA ARG A 20 11.551 8.265 9.764 1.00 0.00 H new ATOM 0 HB2 ARG A 20 9.709 7.827 7.443 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.816 9.463 8.064 1.00 0.00 H new ATOM 0 HG2 ARG A 20 12.473 8.817 7.920 1.00 0.00 H new ATOM 0 HG3 ARG A 20 11.839 7.850 6.603 1.00 0.00 H new ATOM 0 HD2 ARG A 20 10.971 9.749 5.461 1.00 0.00 H new ATOM 0 HD3 ARG A 20 11.059 10.762 6.889 1.00 0.00 H new ATOM 0 HE ARG A 20 13.198 10.231 4.985 1.00 0.00 H new ATOM 0 HH11 ARG A 20 12.469 11.068 8.342 1.00 0.00 H new ATOM 0 HH12 ARG A 20 14.025 11.863 8.601 1.00 0.00 H new ATOM 0 HH21 ARG A 20 15.190 11.253 5.330 1.00 0.00 H new ATOM 0 HH22 ARG A 20 15.557 11.967 6.904 1.00 0.00 H new ATOM 345 N LEU A 21 9.524 9.858 10.507 1.00 0.00 N ATOM 346 CA LEU A 21 8.574 10.534 11.383 1.00 0.00 C ATOM 347 C LEU A 21 8.715 10.046 12.821 1.00 0.00 C ATOM 348 O LEU A 21 9.486 9.130 13.103 1.00 0.00 O ATOM 349 CB LEU A 21 7.143 10.305 10.892 1.00 0.00 C ATOM 350 CG LEU A 21 6.733 11.142 9.679 1.00 0.00 C ATOM 351 CD1 LEU A 21 5.277 10.885 9.322 1.00 0.00 C ATOM 352 CD2 LEU A 21 6.964 12.621 9.951 1.00 0.00 C ATOM 0 H LEU A 21 10.178 10.481 10.034 1.00 0.00 H new ATOM 0 HA LEU A 21 8.793 11.602 11.359 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.025 9.250 10.643 1.00 0.00 H new ATOM 0 HB3 LEU A 21 6.456 10.518 11.711 1.00 0.00 H new ATOM 0 HG LEU A 21 7.351 10.847 8.831 1.00 0.00 H new ATOM 0 HD11 LEU A 21 5.002 11.489 8.457 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.141 9.830 9.086 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.643 11.152 10.167 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.667 13.202 9.078 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.370 12.930 10.811 1.00 0.00 H new ATOM 0 HD23 LEU A 21 8.020 12.792 10.159 1.00 0.00 H new ATOM 364 N ALA A 22 7.966 10.667 13.727 1.00 0.00 N ATOM 365 CA ALA A 22 8.007 10.296 15.136 1.00 0.00 C ATOM 366 C ALA A 22 9.408 10.480 15.711 1.00 0.00 C ATOM 367 O ALA A 22 10.118 9.508 15.968 1.00 0.00 O ATOM 368 CB ALA A 22 7.544 8.858 15.317 1.00 0.00 C ATOM 0 H ALA A 22 7.324 11.429 13.510 1.00 0.00 H new ATOM 0 HA ALA A 22 7.330 10.955 15.680 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.580 8.595 16.374 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.522 8.756 14.952 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.198 8.192 14.755 1.00 0.00 H new ATOM 374 N ASN A 23 9.799 11.735 15.909 1.00 0.00 N ATOM 375 CA ASN A 23 11.116 12.047 16.454 1.00 0.00 C ATOM 376 C ASN A 23 11.095 12.019 17.979 1.00 0.00 C ATOM 377 O ASN A 23 10.521 12.952 18.579 1.00 0.00 O ATOM 378 CB ASN A 23 11.581 13.420 15.964 1.00 0.00 C ATOM 379 CG ASN A 23 12.379 13.335 14.677 1.00 0.00 C ATOM 380 OD1 ASN A 23 11.994 12.635 13.740 1.00 0.00 O ATOM 381 ND2 ASN A 23 13.498 14.048 14.626 1.00 0.00 N ATOM 382 OXT ASN A 23 11.651 11.064 18.560 1.00 0.00 O ATOM 0 H ASN A 23 9.224 12.551 15.701 1.00 0.00 H new ATOM 0 HA ASN A 23 11.815 11.288 16.105 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.713 14.060 15.808 1.00 0.00 H new ATOM 0 HB3 ASN A 23 12.190 13.891 16.736 1.00 0.00 H new ATOM 0 HD21 ASN A 23 14.077 14.029 13.786 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.779 14.614 15.427 1.00 0.00 H new TER 389 ASN A 23