USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 237 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 91:sc= 0.291 USER MOD Single : A 7 GLN : amide:sc= -0.539 K(o=-0.54,f=-1.5) USER MOD Single : A 11 ASN : amide:sc= -1.42 K(o=-1.4,f=-3.2) USER MOD Single : A 20 GLN : amide:sc= -0.041 X(o=-0.041,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.322 0.113 0.228 1.00 0.00 N ATOM 2 CA GLY A 1 3.109 0.341 -0.970 1.00 0.00 C ATOM 3 C GLY A 1 3.945 1.603 -0.882 1.00 0.00 C ATOM 4 O GLY A 1 3.449 2.659 -0.492 1.00 0.00 O ATOM 0 H1 GLY A 1 1.769 -0.761 0.119 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.956 0.021 1.047 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.677 0.915 0.377 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.764 -0.514 -1.139 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.444 0.409 -1.831 1.00 0.00 H new ATOM 10 N ALA A 2 5.219 1.492 -1.246 1.00 0.00 N ATOM 11 CA ALA A 2 6.126 2.633 -1.207 1.00 0.00 C ATOM 12 C ALA A 2 5.552 3.816 -1.979 1.00 0.00 C ATOM 13 O ALA A 2 5.578 4.951 -1.502 1.00 0.00 O ATOM 14 CB ALA A 2 7.486 2.244 -1.766 1.00 0.00 C ATOM 0 H ALA A 2 5.646 0.624 -1.571 1.00 0.00 H new ATOM 0 HA ALA A 2 6.246 2.936 -0.167 1.00 0.00 H new ATOM 0 HB1 ALA A 2 8.154 3.105 -1.731 1.00 0.00 H new ATOM 0 HB2 ALA A 2 7.907 1.434 -1.170 1.00 0.00 H new ATOM 0 HB3 ALA A 2 7.374 1.913 -2.799 1.00 0.00 H new ATOM 20 N MET A 3 5.036 3.544 -3.173 1.00 0.00 N ATOM 21 CA MET A 3 4.456 4.588 -4.010 1.00 0.00 C ATOM 22 C MET A 3 3.065 4.970 -3.516 1.00 0.00 C ATOM 23 O MET A 3 2.663 6.131 -3.599 1.00 0.00 O ATOM 24 CB MET A 3 4.384 4.122 -5.466 1.00 0.00 C ATOM 25 CG MET A 3 4.038 5.234 -6.443 1.00 0.00 C ATOM 26 SD MET A 3 5.412 6.368 -6.719 1.00 0.00 S ATOM 27 CE MET A 3 5.316 6.591 -8.494 1.00 0.00 C ATOM 0 H MET A 3 5.008 2.610 -3.583 1.00 0.00 H new ATOM 0 HA MET A 3 5.097 5.467 -3.949 1.00 0.00 H new ATOM 0 HB2 MET A 3 5.343 3.687 -5.748 1.00 0.00 H new ATOM 0 HB3 MET A 3 3.639 3.331 -5.549 1.00 0.00 H new ATOM 0 HG2 MET A 3 3.737 4.796 -7.395 1.00 0.00 H new ATOM 0 HG3 MET A 3 3.182 5.792 -6.064 1.00 0.00 H new ATOM 0 HE1 MET A 3 6.105 7.270 -8.819 1.00 0.00 H new ATOM 0 HE2 MET A 3 5.440 5.628 -8.989 1.00 0.00 H new ATOM 0 HE3 MET A 3 4.345 7.011 -8.756 1.00 0.00 H new ATOM 37 N ALA A 4 2.333 3.987 -3.003 1.00 0.00 N ATOM 38 CA ALA A 4 0.987 4.221 -2.495 1.00 0.00 C ATOM 39 C ALA A 4 0.977 5.348 -1.468 1.00 0.00 C ATOM 40 O ALA A 4 -0.006 6.080 -1.343 1.00 0.00 O ATOM 41 CB ALA A 4 0.423 2.945 -1.887 1.00 0.00 C ATOM 0 H ALA A 4 2.650 3.020 -2.928 1.00 0.00 H new ATOM 0 HA ALA A 4 0.356 4.521 -3.332 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.583 3.134 -1.512 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.386 2.165 -2.648 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.062 2.620 -1.066 1.00 0.00 H new ATOM 47 N THR A 5 2.076 5.483 -0.733 1.00 0.00 N ATOM 48 CA THR A 5 2.193 6.520 0.285 1.00 0.00 C ATOM 49 C THR A 5 2.021 7.908 -0.322 1.00 0.00 C ATOM 50 O THR A 5 1.401 8.786 0.279 1.00 0.00 O ATOM 51 CB THR A 5 3.554 6.451 1.003 1.00 0.00 C ATOM 52 OG1 THR A 5 3.982 5.089 1.113 1.00 0.00 O ATOM 53 CG2 THR A 5 3.466 7.074 2.389 1.00 0.00 C ATOM 0 H THR A 5 2.899 4.887 -0.824 1.00 0.00 H new ATOM 0 HA THR A 5 1.399 6.343 1.010 1.00 0.00 H new ATOM 0 HB THR A 5 4.280 7.012 0.414 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.526 4.853 0.333 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.439 7.014 2.877 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.169 8.119 2.300 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.728 6.536 2.984 1.00 0.00 H new ATOM 61 N ARG A 6 2.572 8.099 -1.516 1.00 0.00 N ATOM 62 CA ARG A 6 2.480 9.381 -2.204 1.00 0.00 C ATOM 63 C ARG A 6 1.026 9.831 -2.321 1.00 0.00 C ATOM 64 O ARG A 6 0.655 10.895 -1.826 1.00 0.00 O ATOM 65 CB ARG A 6 3.109 9.284 -3.595 1.00 0.00 C ATOM 66 CG ARG A 6 3.675 10.601 -4.101 1.00 0.00 C ATOM 67 CD ARG A 6 4.840 10.378 -5.052 1.00 0.00 C ATOM 68 NE ARG A 6 4.399 10.262 -6.439 1.00 0.00 N ATOM 69 CZ ARG A 6 5.209 10.405 -7.482 1.00 0.00 C ATOM 70 NH1 ARG A 6 6.495 10.667 -7.296 1.00 0.00 N ATOM 71 NH2 ARG A 6 4.733 10.284 -8.715 1.00 0.00 N ATOM 0 H ARG A 6 3.087 7.382 -2.027 1.00 0.00 H new ATOM 0 HA ARG A 6 3.026 10.120 -1.618 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.906 8.540 -3.573 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.358 8.926 -4.300 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.892 11.164 -4.609 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.004 11.205 -3.256 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.544 11.205 -4.963 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.375 9.473 -4.765 1.00 0.00 H new ATOM 0 HE ARG A 6 3.415 10.060 -6.617 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.865 10.759 -6.350 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.115 10.776 -8.099 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.744 10.081 -8.862 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.356 10.394 -9.515 1.00 0.00 H new ATOM 85 N GLN A 7 0.210 9.015 -2.980 1.00 0.00 N ATOM 86 CA GLN A 7 -1.201 9.330 -3.163 1.00 0.00 C ATOM 87 C GLN A 7 -1.892 9.534 -1.819 1.00 0.00 C ATOM 88 O GLN A 7 -2.883 10.258 -1.723 1.00 0.00 O ATOM 89 CB GLN A 7 -1.898 8.214 -3.944 1.00 0.00 C ATOM 90 CG GLN A 7 -3.263 8.610 -4.483 1.00 0.00 C ATOM 91 CD GLN A 7 -3.184 9.712 -5.521 1.00 0.00 C ATOM 92 OE1 GLN A 7 -2.170 9.867 -6.202 1.00 0.00 O ATOM 93 NE2 GLN A 7 -4.256 10.484 -5.648 1.00 0.00 N ATOM 0 H GLN A 7 0.502 8.131 -3.396 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.269 10.258 -3.731 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.262 7.912 -4.776 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.010 7.344 -3.297 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.743 7.736 -4.923 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.894 8.939 -3.657 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.075 10.320 -5.063 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.261 11.242 -6.331 1.00 0.00 H new ATOM 102 N ALA A 8 -1.363 8.891 -0.783 1.00 0.00 N ATOM 103 CA ALA A 8 -1.928 9.004 0.556 1.00 0.00 C ATOM 104 C ALA A 8 -1.809 10.429 1.083 1.00 0.00 C ATOM 105 O ALA A 8 -2.686 10.910 1.802 1.00 0.00 O ATOM 106 CB ALA A 8 -1.241 8.030 1.502 1.00 0.00 C ATOM 0 H ALA A 8 -0.544 8.286 -0.845 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.987 8.753 0.500 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.673 8.125 2.498 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.382 7.011 1.141 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.175 8.255 1.545 1.00 0.00 H new ATOM 112 N ARG A 9 -0.720 11.100 0.723 1.00 0.00 N ATOM 113 CA ARG A 9 -0.487 12.471 1.162 1.00 0.00 C ATOM 114 C ARG A 9 -1.328 13.452 0.352 1.00 0.00 C ATOM 115 O ARG A 9 -1.718 14.509 0.849 1.00 0.00 O ATOM 116 CB ARG A 9 0.996 12.825 1.032 1.00 0.00 C ATOM 117 CG ARG A 9 1.816 12.474 2.262 1.00 0.00 C ATOM 118 CD ARG A 9 2.264 11.021 2.238 1.00 0.00 C ATOM 119 NE ARG A 9 3.268 10.775 1.207 1.00 0.00 N ATOM 120 CZ ARG A 9 4.525 11.199 1.289 1.00 0.00 C ATOM 121 NH1 ARG A 9 4.928 11.887 2.349 1.00 0.00 N ATOM 122 NH2 ARG A 9 5.380 10.935 0.310 1.00 0.00 N ATOM 0 H ARG A 9 0.015 10.717 0.129 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.781 12.546 2.209 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.411 12.305 0.169 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.090 13.893 0.836 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.689 13.124 2.316 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.225 12.659 3.159 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.671 10.751 3.212 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.401 10.378 2.064 1.00 0.00 H new ATOM 0 HE ARG A 9 2.990 10.249 0.379 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.273 12.092 3.103 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.893 12.211 2.410 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.073 10.406 -0.506 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.345 11.261 0.374 1.00 0.00 H new ATOM 136 N ARG A 10 -1.604 13.095 -0.898 1.00 0.00 N ATOM 137 CA ARG A 10 -2.397 13.945 -1.778 1.00 0.00 C ATOM 138 C ARG A 10 -3.748 14.269 -1.147 1.00 0.00 C ATOM 139 O ARG A 10 -4.088 15.435 -0.948 1.00 0.00 O ATOM 140 CB ARG A 10 -2.605 13.262 -3.131 1.00 0.00 C ATOM 141 CG ARG A 10 -1.399 13.353 -4.051 1.00 0.00 C ATOM 142 CD ARG A 10 -1.799 13.206 -5.511 1.00 0.00 C ATOM 143 NE ARG A 10 -0.637 13.128 -6.392 1.00 0.00 N ATOM 144 CZ ARG A 10 0.062 14.188 -6.781 1.00 0.00 C ATOM 145 NH1 ARG A 10 -0.281 15.401 -6.369 1.00 0.00 N ATOM 146 NH2 ARG A 10 1.108 14.036 -7.584 1.00 0.00 N ATOM 0 H ARG A 10 -1.290 12.223 -1.324 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.852 14.877 -1.929 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.846 12.212 -2.965 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.465 13.712 -3.627 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.900 14.311 -3.904 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.681 12.576 -3.789 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.406 12.309 -5.632 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.420 14.053 -5.804 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.346 12.209 -6.727 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.084 15.522 -5.751 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.258 16.213 -6.670 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.375 13.105 -7.903 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.644 14.851 -7.882 1.00 0.00 H new ATOM 160 N ASN A 11 -4.515 13.229 -0.835 1.00 0.00 N ATOM 161 CA ASN A 11 -5.829 13.404 -0.228 1.00 0.00 C ATOM 162 C ASN A 11 -5.706 13.979 1.180 1.00 0.00 C ATOM 163 O ASN A 11 -6.527 14.794 1.602 1.00 0.00 O ATOM 164 CB ASN A 11 -6.574 12.068 -0.181 1.00 0.00 C ATOM 165 CG ASN A 11 -5.704 10.939 0.339 1.00 0.00 C ATOM 166 OD1 ASN A 11 -5.343 10.910 1.515 1.00 0.00 O ATOM 167 ND2 ASN A 11 -5.363 10.003 -0.539 1.00 0.00 N ATOM 0 H ASN A 11 -4.249 12.257 -0.993 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.394 14.107 -0.841 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.454 12.168 0.455 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.930 11.818 -1.180 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.779 9.219 -0.248 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.685 10.068 -1.505 1.00 0.00 H new ATOM 174 N ARG A 12 -4.675 13.551 1.900 1.00 0.00 N ATOM 175 CA ARG A 12 -4.445 14.023 3.260 1.00 0.00 C ATOM 176 C ARG A 12 -4.299 15.541 3.291 1.00 0.00 C ATOM 177 O ARG A 12 -4.772 16.202 4.216 1.00 0.00 O ATOM 178 CB ARG A 12 -3.192 13.367 3.845 1.00 0.00 C ATOM 179 CG ARG A 12 -3.454 12.009 4.476 1.00 0.00 C ATOM 180 CD ARG A 12 -2.157 11.261 4.743 1.00 0.00 C ATOM 181 NE ARG A 12 -1.478 11.752 5.940 1.00 0.00 N ATOM 182 CZ ARG A 12 -0.203 11.503 6.215 1.00 0.00 C ATOM 183 NH1 ARG A 12 0.528 10.773 5.385 1.00 0.00 N ATOM 184 NH2 ARG A 12 0.344 11.985 7.324 1.00 0.00 N ATOM 0 H ARG A 12 -3.986 12.878 1.565 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.308 13.746 3.865 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.449 13.254 3.056 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.762 14.030 4.595 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.999 12.140 5.411 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.088 11.416 3.817 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.369 10.198 4.857 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.495 11.364 3.883 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.012 12.317 6.600 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.112 10.400 4.532 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.507 10.584 5.599 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.215 12.547 7.966 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.323 11.793 7.535 1.00 0.00 H new ATOM 198 N ARG A 13 -3.640 16.088 2.275 1.00 0.00 N ATOM 199 CA ARG A 13 -3.430 17.528 2.186 1.00 0.00 C ATOM 200 C ARG A 13 -4.732 18.247 1.845 1.00 0.00 C ATOM 201 O ARG A 13 -4.921 19.411 2.199 1.00 0.00 O ATOM 202 CB ARG A 13 -2.368 17.846 1.132 1.00 0.00 C ATOM 203 CG ARG A 13 -0.962 17.440 1.543 1.00 0.00 C ATOM 204 CD ARG A 13 -0.079 17.188 0.331 1.00 0.00 C ATOM 205 NE ARG A 13 -0.089 18.315 -0.598 1.00 0.00 N ATOM 206 CZ ARG A 13 0.593 19.437 -0.399 1.00 0.00 C ATOM 207 NH1 ARG A 13 1.336 19.581 0.690 1.00 0.00 N ATOM 208 NH2 ARG A 13 0.533 20.418 -1.290 1.00 0.00 N ATOM 0 H ARG A 13 -3.242 15.555 1.501 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.084 17.880 3.158 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.627 17.338 0.203 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.382 18.916 0.925 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.521 18.224 2.159 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.006 16.540 2.156 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.943 16.999 0.660 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.419 16.290 -0.185 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.650 18.236 -1.446 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.385 18.829 1.377 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.859 20.444 0.840 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.037 20.311 -2.129 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.057 21.279 -1.136 1.00 0.00 H new ATOM 222 N ARG A 14 -5.626 17.547 1.155 1.00 0.00 N ATOM 223 CA ARG A 14 -6.909 18.119 0.764 1.00 0.00 C ATOM 224 C ARG A 14 -7.845 18.224 1.965 1.00 0.00 C ATOM 225 O ARG A 14 -8.650 19.151 2.057 1.00 0.00 O ATOM 226 CB ARG A 14 -7.558 17.269 -0.330 1.00 0.00 C ATOM 227 CG ARG A 14 -8.714 17.962 -1.033 1.00 0.00 C ATOM 228 CD ARG A 14 -8.906 17.430 -2.445 1.00 0.00 C ATOM 229 NE ARG A 14 -9.520 18.421 -3.324 1.00 0.00 N ATOM 230 CZ ARG A 14 -9.698 18.237 -4.628 1.00 0.00 C ATOM 231 NH1 ARG A 14 -9.311 17.105 -5.200 1.00 0.00 N ATOM 232 NH2 ARG A 14 -10.264 19.186 -5.362 1.00 0.00 N ATOM 0 H ARG A 14 -5.486 16.582 0.855 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.729 19.122 0.376 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.802 17.003 -1.068 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.916 16.338 0.109 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.630 17.816 -0.460 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.528 19.035 -1.069 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.941 17.131 -2.854 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.530 16.537 -2.414 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.829 19.303 -2.915 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.876 16.373 -4.639 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.449 16.966 -6.201 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.563 20.058 -4.926 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.400 19.044 -6.363 1.00 0.00 H new ATOM 246 N ARG A 15 -7.733 17.268 2.881 1.00 0.00 N ATOM 247 CA ARG A 15 -8.571 17.253 4.075 1.00 0.00 C ATOM 248 C ARG A 15 -8.392 18.536 4.881 1.00 0.00 C ATOM 249 O ARG A 15 -9.368 19.184 5.259 1.00 0.00 O ATOM 250 CB ARG A 15 -8.234 16.040 4.944 1.00 0.00 C ATOM 251 CG ARG A 15 -8.811 14.736 4.420 1.00 0.00 C ATOM 252 CD ARG A 15 -8.805 13.654 5.489 1.00 0.00 C ATOM 253 NE ARG A 15 -9.713 12.558 5.163 1.00 0.00 N ATOM 254 CZ ARG A 15 -9.433 11.611 4.274 1.00 0.00 C ATOM 255 NH1 ARG A 15 -8.277 11.627 3.626 1.00 0.00 N ATOM 256 NH2 ARG A 15 -10.311 10.646 4.032 1.00 0.00 N ATOM 0 H ARG A 15 -7.071 16.494 2.820 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.612 17.187 3.758 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.151 15.945 5.016 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.607 16.212 5.954 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.831 14.901 4.074 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.233 14.401 3.559 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.794 13.265 5.605 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.091 14.089 6.447 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.611 12.517 5.644 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.600 12.367 3.809 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.064 10.899 2.944 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -11.202 10.631 4.529 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.095 9.920 3.349 1.00 0.00 H new ATOM 270 N TRP A 16 -7.140 18.895 5.140 1.00 0.00 N ATOM 271 CA TRP A 16 -6.833 20.101 5.903 1.00 0.00 C ATOM 272 C TRP A 16 -7.538 21.315 5.308 1.00 0.00 C ATOM 273 O TRP A 16 -7.893 22.250 6.025 1.00 0.00 O ATOM 274 CB TRP A 16 -5.323 20.337 5.935 1.00 0.00 C ATOM 275 CG TRP A 16 -4.932 21.579 6.678 1.00 0.00 C ATOM 276 CD1 TRP A 16 -5.546 22.103 7.780 1.00 0.00 C ATOM 277 CD2 TRP A 16 -3.841 22.454 6.371 1.00 0.00 C ATOM 278 NE1 TRP A 16 -4.903 23.250 8.177 1.00 0.00 N ATOM 279 CE2 TRP A 16 -3.853 23.487 7.329 1.00 0.00 C ATOM 280 CE3 TRP A 16 -2.854 22.464 5.382 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -2.917 24.517 7.324 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -1.926 23.488 5.378 1.00 0.00 C ATOM 283 CH2 TRP A 16 -1.962 24.503 6.344 1.00 0.00 C ATOM 0 H TRP A 16 -6.321 18.369 4.834 1.00 0.00 H new ATOM 0 HA TRP A 16 -7.193 19.959 6.922 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.838 19.477 6.397 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -4.951 20.401 4.913 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -6.411 21.678 8.268 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -5.165 23.831 8.974 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -2.817 21.686 4.634 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -2.943 25.300 8.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -1.160 23.507 4.617 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -1.222 25.289 6.314 1.00 0.00 H new ATOM 294 N ARG A 17 -7.737 21.293 3.994 1.00 0.00 N ATOM 295 CA ARG A 17 -8.399 22.394 3.304 1.00 0.00 C ATOM 296 C ARG A 17 -9.916 22.281 3.430 1.00 0.00 C ATOM 297 O ARG A 17 -10.583 23.219 3.865 1.00 0.00 O ATOM 298 CB ARG A 17 -7.999 22.412 1.827 1.00 0.00 C ATOM 299 CG ARG A 17 -8.256 23.745 1.143 1.00 0.00 C ATOM 300 CD ARG A 17 -9.699 23.863 0.677 1.00 0.00 C ATOM 301 NE ARG A 17 -9.863 24.902 -0.336 1.00 0.00 N ATOM 302 CZ ARG A 17 -11.045 25.336 -0.759 1.00 0.00 C ATOM 303 NH1 ARG A 17 -12.161 24.823 -0.258 1.00 0.00 N ATOM 304 NH2 ARG A 17 -11.113 26.284 -1.684 1.00 0.00 N ATOM 0 H ARG A 17 -7.450 20.526 3.386 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.081 23.326 3.771 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.940 22.168 1.743 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.548 21.631 1.301 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.027 24.559 1.831 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.587 23.852 0.289 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.029 22.906 0.272 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.339 24.085 1.531 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.024 25.317 -0.741 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.113 24.094 0.454 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.068 25.158 -0.584 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.257 26.681 -2.072 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.021 26.616 -2.008 1.00 0.00 H new ATOM 318 N GLU A 18 -10.452 21.127 3.046 1.00 0.00 N ATOM 319 CA GLU A 18 -11.890 20.893 3.115 1.00 0.00 C ATOM 320 C GLU A 18 -12.411 21.121 4.531 1.00 0.00 C ATOM 321 O GLU A 18 -13.556 21.530 4.725 1.00 0.00 O ATOM 322 CB GLU A 18 -12.220 19.470 2.661 1.00 0.00 C ATOM 323 CG GLU A 18 -11.768 19.163 1.243 1.00 0.00 C ATOM 324 CD GLU A 18 -12.725 19.701 0.197 1.00 0.00 C ATOM 325 OE1 GLU A 18 -13.607 20.508 0.558 1.00 0.00 O ATOM 326 OE2 GLU A 18 -12.591 19.315 -0.983 1.00 0.00 O ATOM 0 H GLU A 18 -9.913 20.340 2.684 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.380 21.602 2.448 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.751 18.762 3.344 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -13.297 19.316 2.732 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.779 19.591 1.080 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -11.672 18.084 1.122 1.00 0.00 H new ATOM 333 N ARG A 19 -11.562 20.853 5.518 1.00 0.00 N ATOM 334 CA ARG A 19 -11.936 21.027 6.916 1.00 0.00 C ATOM 335 C ARG A 19 -11.929 22.503 7.302 1.00 0.00 C ATOM 336 O ARG A 19 -12.643 22.919 8.213 1.00 0.00 O ATOM 337 CB ARG A 19 -10.981 20.247 7.822 1.00 0.00 C ATOM 338 CG ARG A 19 -11.228 18.748 7.821 1.00 0.00 C ATOM 339 CD ARG A 19 -10.201 18.013 8.668 1.00 0.00 C ATOM 340 NE ARG A 19 -10.568 16.617 8.886 1.00 0.00 N ATOM 341 CZ ARG A 19 -9.840 15.768 9.603 1.00 0.00 C ATOM 342 NH1 ARG A 19 -8.712 16.173 10.170 1.00 0.00 N ATOM 343 NH2 ARG A 19 -10.241 14.512 9.755 1.00 0.00 N ATOM 0 H ARG A 19 -10.610 20.515 5.375 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.947 20.641 7.046 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.956 20.438 7.505 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -11.074 20.621 8.842 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -12.229 18.543 8.201 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -11.193 18.373 6.798 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.228 18.060 8.179 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.099 18.515 9.630 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.431 16.274 8.464 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.402 17.138 10.056 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.154 15.520 10.720 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.109 14.198 9.321 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.681 13.861 10.306 1.00 0.00 H new ATOM 357 N GLN A 20 -11.117 23.288 6.602 1.00 0.00 N ATOM 358 CA GLN A 20 -11.016 24.718 6.872 1.00 0.00 C ATOM 359 C GLN A 20 -12.369 25.401 6.700 1.00 0.00 C ATOM 360 O GLN A 20 -12.633 26.439 7.306 1.00 0.00 O ATOM 361 CB GLN A 20 -9.985 25.362 5.945 1.00 0.00 C ATOM 362 CG GLN A 20 -9.237 26.524 6.580 1.00 0.00 C ATOM 363 CD GLN A 20 -7.859 26.130 7.073 1.00 0.00 C ATOM 364 OE1 GLN A 20 -6.845 26.610 6.565 1.00 0.00 O ATOM 365 NE2 GLN A 20 -7.814 25.253 8.069 1.00 0.00 N ATOM 0 H GLN A 20 -10.519 22.959 5.844 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.694 24.845 7.906 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.266 24.605 5.633 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.488 25.713 5.044 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.142 27.331 5.853 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.820 26.914 7.415 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.679 24.881 8.460 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.914 24.952 8.443 1.00 0.00 H new ATOM 374 N ARG A 21 -13.223 24.811 5.869 1.00 0.00 N ATOM 375 CA ARG A 21 -14.548 25.364 5.616 1.00 0.00 C ATOM 376 C ARG A 21 -15.286 25.627 6.925 1.00 0.00 C ATOM 377 O ARG A 21 -16.058 26.579 7.033 1.00 0.00 O ATOM 378 CB ARG A 21 -15.363 24.410 4.741 1.00 0.00 C ATOM 379 CG ARG A 21 -15.532 24.890 3.309 1.00 0.00 C ATOM 380 CD ARG A 21 -16.797 25.717 3.144 1.00 0.00 C ATOM 381 NE ARG A 21 -17.110 25.965 1.740 1.00 0.00 N ATOM 382 CZ ARG A 21 -18.091 26.764 1.335 1.00 0.00 C ATOM 383 NH1 ARG A 21 -18.850 27.390 2.224 1.00 0.00 N ATOM 384 NH2 ARG A 21 -18.314 26.939 0.039 1.00 0.00 N ATOM 0 H ARG A 21 -13.021 23.951 5.360 1.00 0.00 H new ATOM 0 HA ARG A 21 -14.425 26.312 5.092 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -14.878 23.434 4.733 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -16.348 24.273 5.188 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -14.666 25.486 3.019 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -15.567 24.032 2.638 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -17.632 25.199 3.616 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -16.678 26.668 3.662 1.00 0.00 H new ATOM 0 HE ARG A 21 -16.544 25.499 1.031 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -18.681 27.259 3.221 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -19.603 28.003 1.911 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -17.732 26.460 -0.648 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -19.068 27.553 -0.271 1.00 0.00 H new ATOM 398 N ALA A 22 -15.044 24.776 7.917 1.00 0.00 N ATOM 399 CA ALA A 22 -15.684 24.917 9.218 1.00 0.00 C ATOM 400 C ALA A 22 -15.381 26.279 9.834 1.00 0.00 C ATOM 401 O ALA A 22 -16.267 26.933 10.383 1.00 0.00 O ATOM 402 CB ALA A 22 -15.235 23.802 10.151 1.00 0.00 C ATOM 0 H ALA A 22 -14.409 23.981 7.844 1.00 0.00 H new ATOM 0 HA ALA A 22 -16.762 24.844 9.075 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.721 23.920 11.119 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.508 22.837 9.723 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.154 23.849 10.280 1.00 0.00 H new ATOM 408 N ALA A 23 -14.124 26.700 9.739 1.00 0.00 N ATOM 409 CA ALA A 23 -13.705 27.984 10.286 1.00 0.00 C ATOM 410 C ALA A 23 -13.959 29.113 9.293 1.00 0.00 C ATOM 411 O ALA A 23 -14.602 30.109 9.622 1.00 0.00 O ATOM 412 CB ALA A 23 -12.234 27.939 10.672 1.00 0.00 C ATOM 0 H ALA A 23 -13.378 26.170 9.288 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.298 28.181 11.179 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.935 28.905 11.079 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.079 27.165 11.423 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.633 27.715 9.791 1.00 0.00 H new ATOM 418 N ALA A 24 -13.449 28.950 8.076 1.00 0.00 N ATOM 419 CA ALA A 24 -13.622 29.955 7.035 1.00 0.00 C ATOM 420 C ALA A 24 -15.091 30.330 6.872 1.00 0.00 C ATOM 421 O ALA A 24 -15.431 31.507 6.748 1.00 0.00 O ATOM 422 CB ALA A 24 -13.055 29.451 5.716 1.00 0.00 C ATOM 0 H ALA A 24 -12.913 28.132 7.787 1.00 0.00 H new ATOM 0 HA ALA A 24 -13.077 30.850 7.335 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.191 30.212 4.947 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.992 29.240 5.834 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.575 28.540 5.421 1.00 0.00 H new ATOM 428 N ALA A 25 -15.958 29.323 6.874 1.00 0.00 N ATOM 429 CA ALA A 25 -17.391 29.548 6.729 1.00 0.00 C ATOM 430 C ALA A 25 -18.113 29.367 8.059 1.00 0.00 C ATOM 431 O ALA A 25 -17.982 28.331 8.711 1.00 0.00 O ATOM 432 CB ALA A 25 -17.969 28.609 5.680 1.00 0.00 C ATOM 0 H ALA A 25 -15.693 28.343 6.974 1.00 0.00 H new ATOM 0 HA ALA A 25 -17.541 30.577 6.402 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -19.040 28.788 5.582 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -17.482 28.790 4.722 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -17.800 27.576 5.984 1.00 0.00 H new ATOM 438 N ARG A 26 -18.874 30.381 8.457 1.00 0.00 N ATOM 439 CA ARG A 26 -19.616 30.334 9.712 1.00 0.00 C ATOM 440 C ARG A 26 -21.119 30.390 9.457 1.00 0.00 C ATOM 441 O ARG A 26 -21.595 31.212 8.674 1.00 0.00 O ATOM 442 CB ARG A 26 -19.197 31.491 10.620 1.00 0.00 C ATOM 443 CG ARG A 26 -17.965 31.193 11.458 1.00 0.00 C ATOM 444 CD ARG A 26 -17.491 32.427 12.210 1.00 0.00 C ATOM 445 NE ARG A 26 -16.139 32.260 12.738 1.00 0.00 N ATOM 446 CZ ARG A 26 -15.591 33.082 13.627 1.00 0.00 C ATOM 447 NH1 ARG A 26 -16.275 34.122 14.083 1.00 0.00 N ATOM 448 NH2 ARG A 26 -14.356 32.864 14.060 1.00 0.00 N ATOM 449 OXT ARG A 26 -21.878 29.609 10.027 1.00 0.00 O ATOM 0 H ARG A 26 -18.993 31.245 7.929 1.00 0.00 H new ATOM 0 HA ARG A 26 -19.385 29.391 10.207 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -19.004 32.371 10.007 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -20.026 31.739 11.283 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -18.190 30.397 12.168 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -17.165 30.828 10.814 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -17.516 33.289 11.544 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -18.177 32.638 13.030 1.00 0.00 H new ATOM 0 HE ARG A 26 -15.586 31.470 12.406 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -17.224 34.293 13.752 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -15.852 34.751 14.765 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.827 32.065 13.711 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.936 33.495 14.742 1.00 0.00 H new TER 463 ARG A 26