USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.291 USER MOD Single : A 5 GLN : amide:sc= -0.0882 K(o=-0.088,f=-1.2!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.411 K(o=-0.41,f=1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.082 -7.225 -7.401 1.00 0.00 N ATOM 2 CA GLU A 1 -11.914 -6.139 -6.399 1.00 0.00 C ATOM 3 C GLU A 1 -12.318 -6.609 -5.005 1.00 0.00 C ATOM 4 O GLU A 1 -13.504 -6.740 -4.703 1.00 0.00 O ATOM 5 CB GLU A 1 -12.772 -4.946 -6.826 1.00 0.00 C ATOM 6 CG GLU A 1 -11.984 -3.849 -7.523 1.00 0.00 C ATOM 7 CD GLU A 1 -11.386 -2.853 -6.549 1.00 0.00 C ATOM 8 OE1 GLU A 1 -10.333 -3.163 -5.954 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.970 -1.761 -6.383 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.800 -6.878 -8.340 1.00 0.00 H new ATOM 0 H2 GLU A 1 -11.485 -8.035 -7.138 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.078 -7.522 -7.427 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.864 -5.850 -6.355 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.560 -5.296 -7.493 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -13.261 -4.528 -5.946 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.186 -4.299 -8.113 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.638 -3.323 -8.219 1.00 0.00 H new ATOM 18 N THR A 2 -11.324 -6.860 -4.159 1.00 0.00 N ATOM 19 CA THR A 2 -11.578 -7.313 -2.796 1.00 0.00 C ATOM 20 C THR A 2 -10.724 -6.541 -1.797 1.00 0.00 C ATOM 21 O THR A 2 -9.940 -5.670 -2.174 1.00 0.00 O ATOM 22 CB THR A 2 -11.299 -8.813 -2.676 1.00 0.00 C ATOM 23 OG1 THR A 2 -11.476 -9.253 -1.339 1.00 0.00 O ATOM 24 CG2 THR A 2 -9.902 -9.200 -3.116 1.00 0.00 C ATOM 0 H THR A 2 -10.336 -6.758 -4.393 1.00 0.00 H new ATOM 0 HA THR A 2 -12.627 -7.126 -2.566 1.00 0.00 H new ATOM 0 HB THR A 2 -12.014 -9.295 -3.343 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.295 -10.215 -1.284 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.771 -10.276 -3.005 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.760 -8.923 -4.160 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.169 -8.680 -2.499 1.00 0.00 H new ATOM 32 N ARG A 3 -10.888 -6.864 -0.519 1.00 0.00 N ATOM 33 CA ARG A 3 -10.136 -6.199 0.541 1.00 0.00 C ATOM 34 C ARG A 3 -8.645 -6.504 0.433 1.00 0.00 C ATOM 35 O ARG A 3 -7.806 -5.642 0.690 1.00 0.00 O ATOM 36 CB ARG A 3 -10.659 -6.634 1.912 1.00 0.00 C ATOM 37 CG ARG A 3 -10.139 -5.783 3.059 1.00 0.00 C ATOM 38 CD ARG A 3 -9.761 -6.635 4.261 1.00 0.00 C ATOM 39 NE ARG A 3 -8.353 -7.025 4.235 1.00 0.00 N ATOM 40 CZ ARG A 3 -7.725 -7.604 5.256 1.00 0.00 C ATOM 41 NH1 ARG A 3 -8.375 -7.863 6.384 1.00 0.00 N ATOM 42 NH2 ARG A 3 -6.443 -7.925 5.148 1.00 0.00 N ATOM 0 H ARG A 3 -11.534 -7.582 -0.191 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.274 -5.124 0.428 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -11.748 -6.594 1.906 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -10.379 -7.673 2.085 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.270 -5.215 2.727 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.900 -5.059 3.350 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.967 -6.081 5.177 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.384 -7.529 4.282 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.820 -6.843 3.385 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.361 -7.618 6.472 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.888 -8.307 7.163 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.939 -7.728 4.283 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -5.961 -8.369 5.930 1.00 0.00 H new ATOM 56 N GLU A 4 -8.325 -7.736 0.056 1.00 0.00 N ATOM 57 CA GLU A 4 -6.935 -8.158 -0.081 1.00 0.00 C ATOM 58 C GLU A 4 -6.220 -7.350 -1.159 1.00 0.00 C ATOM 59 O GLU A 4 -5.020 -7.095 -1.061 1.00 0.00 O ATOM 60 CB GLU A 4 -6.864 -9.649 -0.414 1.00 0.00 C ATOM 61 CG GLU A 4 -5.658 -10.350 0.189 1.00 0.00 C ATOM 62 CD GLU A 4 -5.346 -11.666 -0.496 1.00 0.00 C ATOM 63 OE1 GLU A 4 -5.482 -11.738 -1.735 1.00 0.00 O ATOM 64 OE2 GLU A 4 -4.965 -12.626 0.208 1.00 0.00 O ATOM 0 H GLU A 4 -9.009 -8.461 -0.161 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.434 -7.979 0.870 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.772 -10.136 -0.058 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.840 -9.770 -1.497 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.790 -9.694 0.121 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.839 -10.530 1.249 1.00 0.00 H new ATOM 71 N GLN A 5 -6.960 -6.954 -2.189 1.00 0.00 N ATOM 72 CA GLN A 5 -6.390 -6.178 -3.284 1.00 0.00 C ATOM 73 C GLN A 5 -6.348 -4.693 -2.942 1.00 0.00 C ATOM 74 O GLN A 5 -5.448 -3.973 -3.373 1.00 0.00 O ATOM 75 CB GLN A 5 -7.197 -6.394 -4.566 1.00 0.00 C ATOM 76 CG GLN A 5 -7.101 -7.808 -5.114 1.00 0.00 C ATOM 77 CD GLN A 5 -7.523 -7.898 -6.568 1.00 0.00 C ATOM 78 OE1 GLN A 5 -7.333 -6.958 -7.340 1.00 0.00 O ATOM 79 NE2 GLN A 5 -8.098 -9.033 -6.948 1.00 0.00 N ATOM 0 H GLN A 5 -7.955 -7.157 -2.288 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.368 -6.523 -3.442 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.243 -6.159 -4.371 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.850 -5.694 -5.326 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.076 -8.164 -5.014 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.728 -8.469 -4.516 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.235 -9.786 -6.274 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.402 -9.152 -7.914 1.00 0.00 H new ATOM 88 N ARG A 6 -7.322 -4.240 -2.161 1.00 0.00 N ATOM 89 CA ARG A 6 -7.389 -2.845 -1.759 1.00 0.00 C ATOM 90 C ARG A 6 -6.269 -2.521 -0.777 1.00 0.00 C ATOM 91 O ARG A 6 -5.646 -1.463 -0.852 1.00 0.00 O ATOM 92 CB ARG A 6 -8.751 -2.551 -1.131 1.00 0.00 C ATOM 93 CG ARG A 6 -9.352 -1.219 -1.554 1.00 0.00 C ATOM 94 CD ARG A 6 -8.529 -0.043 -1.052 1.00 0.00 C ATOM 95 NE ARG A 6 -9.121 0.576 0.132 1.00 0.00 N ATOM 96 CZ ARG A 6 -8.899 1.836 0.502 1.00 0.00 C ATOM 97 NH1 ARG A 6 -8.092 2.614 -0.211 1.00 0.00 N ATOM 98 NH2 ARG A 6 -9.483 2.319 1.589 1.00 0.00 N ATOM 0 H ARG A 6 -8.076 -4.821 -1.795 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.264 -2.216 -2.641 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.442 -3.351 -1.396 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.650 -2.564 -0.046 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.418 -1.179 -2.641 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.369 -1.141 -1.170 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.520 -0.381 -0.818 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.440 0.701 -1.844 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.742 0.009 0.710 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.638 2.247 -1.048 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.926 3.578 0.078 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.102 1.726 2.142 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.313 3.284 1.873 1.00 0.00 H new ATOM 112 N ALA A 7 -6.013 -3.449 0.139 1.00 0.00 N ATOM 113 CA ALA A 7 -4.965 -3.273 1.134 1.00 0.00 C ATOM 114 C ALA A 7 -3.609 -3.061 0.469 1.00 0.00 C ATOM 115 O ALA A 7 -2.751 -2.357 1.000 1.00 0.00 O ATOM 116 CB ALA A 7 -4.915 -4.473 2.068 1.00 0.00 C ATOM 0 H ALA A 7 -6.519 -4.332 0.212 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.198 -2.383 1.718 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.127 -4.327 2.806 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.873 -4.578 2.576 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.709 -5.375 1.491 1.00 0.00 H new ATOM 122 N ILE A 8 -3.425 -3.671 -0.697 1.00 0.00 N ATOM 123 CA ILE A 8 -2.174 -3.548 -1.436 1.00 0.00 C ATOM 124 C ILE A 8 -2.010 -2.143 -2.006 1.00 0.00 C ATOM 125 O ILE A 8 -1.007 -1.473 -1.761 1.00 0.00 O ATOM 126 CB ILE A 8 -2.098 -4.570 -2.586 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.340 -5.985 -2.057 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.751 -4.487 -3.291 1.00 0.00 C ATOM 129 CD1 ILE A 8 -2.766 -6.966 -3.128 1.00 0.00 C ATOM 0 H ILE A 8 -4.127 -4.256 -1.151 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.368 -3.748 -0.730 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.877 -4.332 -3.310 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.427 -6.349 -1.585 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.107 -5.949 -1.283 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.718 -5.217 -4.100 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.616 -3.486 -3.700 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.046 -4.699 -2.578 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.920 -7.948 -2.681 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.695 -6.625 -3.584 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.990 -7.032 -3.891 1.00 0.00 H new ATOM 141 N ARG A 9 -3.004 -1.709 -2.770 1.00 0.00 N ATOM 142 CA ARG A 9 -2.980 -0.386 -3.386 1.00 0.00 C ATOM 143 C ARG A 9 -2.778 0.707 -2.342 1.00 0.00 C ATOM 144 O ARG A 9 -2.150 1.730 -2.615 1.00 0.00 O ATOM 145 CB ARG A 9 -4.280 -0.140 -4.154 1.00 0.00 C ATOM 146 CG ARG A 9 -4.235 -0.620 -5.595 1.00 0.00 C ATOM 147 CD ARG A 9 -4.912 0.366 -6.534 1.00 0.00 C ATOM 148 NE ARG A 9 -5.752 -0.307 -7.522 1.00 0.00 N ATOM 149 CZ ARG A 9 -6.154 0.254 -8.660 1.00 0.00 C ATOM 150 NH1 ARG A 9 -5.796 1.497 -8.959 1.00 0.00 N ATOM 151 NH2 ARG A 9 -6.917 -0.430 -9.502 1.00 0.00 N ATOM 0 H ARG A 9 -3.840 -2.255 -2.979 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.139 -0.353 -4.079 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.098 -0.643 -3.638 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.503 0.927 -4.142 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.198 -0.761 -5.900 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.724 -1.591 -5.671 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.520 1.060 -5.954 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.154 0.958 -7.046 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.048 -1.264 -7.328 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.210 2.028 -8.315 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.107 1.921 -9.833 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.195 -1.385 -9.277 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.226 -0.001 -10.374 1.00 0.00 H new ATOM 165 N LEU A 10 -3.315 0.488 -1.146 1.00 0.00 N ATOM 166 CA LEU A 10 -3.193 1.460 -0.066 1.00 0.00 C ATOM 167 C LEU A 10 -1.933 1.212 0.758 1.00 0.00 C ATOM 168 O LEU A 10 -1.387 2.135 1.365 1.00 0.00 O ATOM 169 CB LEU A 10 -4.428 1.409 0.838 1.00 0.00 C ATOM 170 CG LEU A 10 -4.669 0.070 1.534 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.825 -0.037 2.795 1.00 0.00 C ATOM 172 CD2 LEU A 10 -6.145 -0.100 1.863 1.00 0.00 C ATOM 0 H LEU A 10 -3.838 -0.353 -0.901 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.119 2.451 -0.514 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.334 2.184 1.599 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.306 1.653 0.241 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.373 -0.729 0.855 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.010 -0.997 3.277 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.770 0.040 2.534 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.089 0.769 3.479 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.299 -1.059 2.358 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.466 0.706 2.524 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.729 -0.069 0.943 1.00 0.00 H new ATOM 184 N ALA A 11 -1.475 -0.035 0.777 1.00 0.00 N ATOM 185 CA ALA A 11 -0.278 -0.397 1.528 1.00 0.00 C ATOM 186 C ALA A 11 0.967 0.241 0.921 1.00 0.00 C ATOM 187 O ALA A 11 1.823 0.759 1.638 1.00 0.00 O ATOM 188 CB ALA A 11 -0.125 -1.910 1.579 1.00 0.00 C ATOM 0 H ALA A 11 -1.914 -0.811 0.282 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.389 -0.018 2.544 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.772 -2.166 2.142 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.996 -2.348 2.066 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.041 -2.302 0.565 1.00 0.00 H new ATOM 194 N ARG A 12 1.061 0.197 -0.403 1.00 0.00 N ATOM 195 CA ARG A 12 2.203 0.771 -1.107 1.00 0.00 C ATOM 196 C ARG A 12 1.836 2.110 -1.739 1.00 0.00 C ATOM 197 O ARG A 12 2.324 2.455 -2.815 1.00 0.00 O ATOM 198 CB ARG A 12 2.699 -0.195 -2.185 1.00 0.00 C ATOM 199 CG ARG A 12 1.644 -0.540 -3.223 1.00 0.00 C ATOM 200 CD ARG A 12 2.271 -1.107 -4.487 1.00 0.00 C ATOM 201 NE ARG A 12 2.183 -2.564 -4.536 1.00 0.00 N ATOM 202 CZ ARG A 12 2.869 -3.319 -5.391 1.00 0.00 C ATOM 203 NH1 ARG A 12 3.693 -2.760 -6.267 1.00 0.00 N ATOM 204 NH2 ARG A 12 2.730 -4.638 -5.367 1.00 0.00 N ATOM 0 H ARG A 12 0.361 -0.230 -1.011 1.00 0.00 H new ATOM 0 HA ARG A 12 2.999 0.938 -0.382 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.561 0.245 -2.687 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.042 -1.113 -1.708 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.945 -1.265 -2.806 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.069 0.353 -3.470 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.773 -0.684 -5.360 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.317 -0.805 -4.540 1.00 0.00 H new ATOM 0 HE ARG A 12 1.560 -3.030 -3.877 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.804 -1.746 -6.288 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.216 -3.344 -6.920 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.098 -5.072 -4.694 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.255 -5.218 -6.021 1.00 0.00 H new ATOM 218 N MET A 13 0.972 2.861 -1.064 1.00 0.00 N ATOM 219 CA MET A 13 0.539 4.162 -1.559 1.00 0.00 C ATOM 220 C MET A 13 1.461 5.269 -1.058 1.00 0.00 C ATOM 221 O MET A 13 2.159 5.910 -1.843 1.00 0.00 O ATOM 222 CB MET A 13 -0.900 4.443 -1.124 1.00 0.00 C ATOM 223 CG MET A 13 -1.576 5.541 -1.930 1.00 0.00 C ATOM 224 SD MET A 13 -3.225 5.078 -2.495 1.00 0.00 S ATOM 225 CE MET A 13 -2.912 4.766 -4.231 1.00 0.00 C ATOM 0 H MET A 13 0.558 2.590 -0.172 1.00 0.00 H new ATOM 0 HA MET A 13 0.584 4.143 -2.648 1.00 0.00 H new ATOM 0 HB2 MET A 13 -1.483 3.527 -1.213 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.904 4.722 -0.070 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.645 6.442 -1.321 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.957 5.786 -2.793 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.839 4.468 -4.720 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.529 5.672 -4.700 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.177 3.967 -4.330 1.00 0.00 H new ATOM 235 N SER A 14 1.456 5.489 0.252 1.00 0.00 N ATOM 236 CA SER A 14 2.293 6.520 0.857 1.00 0.00 C ATOM 237 C SER A 14 3.453 5.895 1.628 1.00 0.00 C ATOM 238 O SER A 14 3.754 4.713 1.465 1.00 0.00 O ATOM 239 CB SER A 14 1.456 7.404 1.785 1.00 0.00 C ATOM 240 OG SER A 14 1.469 8.754 1.352 1.00 0.00 O ATOM 0 H SER A 14 0.882 4.968 0.915 1.00 0.00 H new ATOM 0 HA SER A 14 2.706 7.137 0.059 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.430 7.038 1.813 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.845 7.341 2.801 1.00 0.00 H new ATOM 0 HG SER A 14 0.926 9.298 1.960 1.00 0.00 H new ATOM 246 N ALA A 15 4.102 6.698 2.465 1.00 0.00 N ATOM 247 CA ALA A 15 5.232 6.223 3.257 1.00 0.00 C ATOM 248 C ALA A 15 6.344 5.691 2.365 1.00 0.00 C ATOM 249 O ALA A 15 7.180 4.896 2.793 1.00 0.00 O ATOM 250 CB ALA A 15 4.778 5.149 4.222 1.00 0.00 C ATOM 0 H ALA A 15 3.866 7.679 2.613 1.00 0.00 H new ATOM 0 HA ALA A 15 5.627 7.067 3.822 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.630 4.802 4.807 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.020 5.557 4.891 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.357 4.313 3.664 1.00 0.00 H new ATOM 256 N TYR A 16 6.335 6.138 1.124 1.00 0.00 N ATOM 257 CA TYR A 16 7.327 5.725 0.141 1.00 0.00 C ATOM 258 C TYR A 16 7.097 6.450 -1.183 1.00 0.00 C ATOM 259 O TYR A 16 6.451 7.498 -1.219 1.00 0.00 O ATOM 260 CB TYR A 16 7.264 4.209 -0.063 1.00 0.00 C ATOM 261 CG TYR A 16 8.622 3.543 -0.094 1.00 0.00 C ATOM 262 CD1 TYR A 16 9.409 3.473 1.049 1.00 0.00 C ATOM 263 CD2 TYR A 16 9.117 2.983 -1.265 1.00 0.00 C ATOM 264 CE1 TYR A 16 10.650 2.866 1.025 1.00 0.00 C ATOM 265 CE2 TYR A 16 10.357 2.373 -1.297 1.00 0.00 C ATOM 266 CZ TYR A 16 11.119 2.317 -0.150 1.00 0.00 C ATOM 267 OH TYR A 16 12.354 1.712 -0.177 1.00 0.00 O ATOM 0 H TYR A 16 5.643 6.796 0.766 1.00 0.00 H new ATOM 0 HA TYR A 16 8.318 5.988 0.510 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.671 3.768 0.738 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.744 3.998 -0.998 1.00 0.00 H new ATOM 0 HD1 TYR A 16 9.045 3.900 1.972 1.00 0.00 H new ATOM 0 HD2 TYR A 16 8.523 3.025 -2.166 1.00 0.00 H new ATOM 0 HE1 TYR A 16 11.250 2.822 1.922 1.00 0.00 H new ATOM 0 HE2 TYR A 16 10.727 1.943 -2.216 1.00 0.00 H new ATOM 0 HH TYR A 16 12.534 1.376 -1.080 1.00 0.00 H new ATOM 277 N ALA A 17 7.620 5.891 -2.272 1.00 0.00 N ATOM 278 CA ALA A 17 7.459 6.496 -3.589 1.00 0.00 C ATOM 279 C ALA A 17 8.180 7.836 -3.670 1.00 0.00 C ATOM 280 O ALA A 17 8.758 8.301 -2.688 1.00 0.00 O ATOM 281 CB ALA A 17 5.982 6.667 -3.914 1.00 0.00 C ATOM 0 H ALA A 17 8.157 5.024 -2.267 1.00 0.00 H new ATOM 0 HA ALA A 17 7.907 5.829 -4.325 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.876 7.120 -4.900 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.493 5.693 -3.908 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.517 7.311 -3.167 1.00 0.00 H new ATOM 287 N ALA A 18 8.141 8.453 -4.846 1.00 0.00 N ATOM 288 CA ALA A 18 8.789 9.743 -5.058 1.00 0.00 C ATOM 289 C ALA A 18 10.302 9.632 -4.895 1.00 0.00 C ATOM 290 O ALA A 18 11.038 9.557 -5.878 1.00 0.00 O ATOM 291 CB ALA A 18 8.224 10.782 -4.100 1.00 0.00 C ATOM 0 H ALA A 18 7.667 8.080 -5.668 1.00 0.00 H new ATOM 0 HA ALA A 18 8.585 10.061 -6.080 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.717 11.739 -4.270 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.153 10.890 -4.271 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.397 10.462 -3.073 1.00 0.00 H new ATOM 297 N ARG A 19 10.759 9.620 -3.646 1.00 0.00 N ATOM 298 CA ARG A 19 12.185 9.518 -3.355 1.00 0.00 C ATOM 299 C ARG A 19 12.414 9.082 -1.912 1.00 0.00 C ATOM 300 O ARG A 19 13.350 9.539 -1.256 1.00 0.00 O ATOM 301 CB ARG A 19 12.876 10.859 -3.612 1.00 0.00 C ATOM 302 CG ARG A 19 14.378 10.739 -3.815 1.00 0.00 C ATOM 303 CD ARG A 19 15.085 12.056 -3.537 1.00 0.00 C ATOM 304 NE ARG A 19 15.698 12.078 -2.211 1.00 0.00 N ATOM 305 CZ ARG A 19 16.857 11.493 -1.919 1.00 0.00 C ATOM 306 NH1 ARG A 19 17.532 10.837 -2.856 1.00 0.00 N ATOM 307 NH2 ARG A 19 17.343 11.562 -0.688 1.00 0.00 N ATOM 0 H ARG A 19 10.163 9.680 -2.820 1.00 0.00 H new ATOM 0 HA ARG A 19 12.614 8.765 -4.016 1.00 0.00 H new ATOM 0 HB2 ARG A 19 12.434 11.323 -4.494 1.00 0.00 H new ATOM 0 HB3 ARG A 19 12.683 11.525 -2.771 1.00 0.00 H new ATOM 0 HG2 ARG A 19 14.775 9.966 -3.157 1.00 0.00 H new ATOM 0 HG3 ARG A 19 14.584 10.423 -4.838 1.00 0.00 H new ATOM 0 HD2 ARG A 19 15.852 12.223 -4.294 1.00 0.00 H new ATOM 0 HD3 ARG A 19 14.371 12.875 -3.620 1.00 0.00 H new ATOM 0 HE ARG A 19 15.208 12.571 -1.464 1.00 0.00 H new ATOM 0 HH11 ARG A 19 17.162 10.780 -3.805 1.00 0.00 H new ATOM 0 HH12 ARG A 19 18.420 10.390 -2.627 1.00 0.00 H new ATOM 0 HH21 ARG A 19 16.829 12.064 0.036 1.00 0.00 H new ATOM 0 HH22 ARG A 19 18.231 11.113 -0.465 1.00 0.00 H new ATOM 321 N ARG A 20 11.554 8.194 -1.424 1.00 0.00 N ATOM 322 CA ARG A 20 11.663 7.694 -0.058 1.00 0.00 C ATOM 323 C ARG A 20 12.351 6.332 -0.029 1.00 0.00 C ATOM 324 O ARG A 20 12.089 5.512 0.851 1.00 0.00 O ATOM 325 CB ARG A 20 10.277 7.598 0.583 1.00 0.00 C ATOM 326 CG ARG A 20 10.035 8.635 1.668 1.00 0.00 C ATOM 327 CD ARG A 20 10.657 8.216 2.990 1.00 0.00 C ATOM 328 NE ARG A 20 9.648 7.940 4.009 1.00 0.00 N ATOM 329 CZ ARG A 20 9.882 7.238 5.115 1.00 0.00 C ATOM 330 NH1 ARG A 20 11.091 6.740 5.349 1.00 0.00 N ATOM 331 NH2 ARG A 20 8.908 7.033 5.990 1.00 0.00 N ATOM 0 H ARG A 20 10.774 7.806 -1.954 1.00 0.00 H new ATOM 0 HA ARG A 20 12.270 8.396 0.513 1.00 0.00 H new ATOM 0 HB2 ARG A 20 9.519 7.711 -0.192 1.00 0.00 H new ATOM 0 HB3 ARG A 20 10.151 6.603 1.009 1.00 0.00 H new ATOM 0 HG2 ARG A 20 10.452 9.593 1.356 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.963 8.782 1.800 1.00 0.00 H new ATOM 0 HD2 ARG A 20 11.269 7.327 2.837 1.00 0.00 H new ATOM 0 HD3 ARG A 20 11.322 9.004 3.343 1.00 0.00 H new ATOM 0 HE ARG A 20 8.708 8.307 3.864 1.00 0.00 H new ATOM 0 HH11 ARG A 20 11.845 6.895 4.680 1.00 0.00 H new ATOM 0 HH12 ARG A 20 11.266 6.203 6.198 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.978 7.413 5.816 1.00 0.00 H new ATOM 0 HH22 ARG A 20 9.089 6.495 6.837 1.00 0.00 H new ATOM 345 N LEU A 21 13.232 6.098 -0.996 1.00 0.00 N ATOM 346 CA LEU A 21 13.958 4.836 -1.080 1.00 0.00 C ATOM 347 C LEU A 21 15.367 4.981 -0.514 1.00 0.00 C ATOM 348 O LEU A 21 16.317 5.254 -1.248 1.00 0.00 O ATOM 349 CB LEU A 21 14.025 4.358 -2.531 1.00 0.00 C ATOM 350 CG LEU A 21 12.680 4.301 -3.257 1.00 0.00 C ATOM 351 CD1 LEU A 21 12.314 5.668 -3.813 1.00 0.00 C ATOM 352 CD2 LEU A 21 12.720 3.264 -4.370 1.00 0.00 C ATOM 0 H LEU A 21 13.460 6.766 -1.732 1.00 0.00 H new ATOM 0 HA LEU A 21 13.422 4.096 -0.486 1.00 0.00 H new ATOM 0 HB2 LEU A 21 14.692 5.019 -3.085 1.00 0.00 H new ATOM 0 HB3 LEU A 21 14.473 3.365 -2.550 1.00 0.00 H new ATOM 0 HG LEU A 21 11.914 4.007 -2.540 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.354 5.607 -4.326 1.00 0.00 H new ATOM 0 HD12 LEU A 21 12.244 6.386 -2.996 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.081 5.992 -4.516 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.755 3.236 -4.876 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.498 3.529 -5.086 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.935 2.283 -3.946 1.00 0.00 H new ATOM 364 N ALA A 22 15.495 4.794 0.795 1.00 0.00 N ATOM 365 CA ALA A 22 16.788 4.903 1.459 1.00 0.00 C ATOM 366 C ALA A 22 16.851 4.002 2.688 1.00 0.00 C ATOM 367 O ALA A 22 17.575 3.005 2.703 1.00 0.00 O ATOM 368 CB ALA A 22 17.061 6.348 1.848 1.00 0.00 C ATOM 0 H ALA A 22 14.719 4.566 1.417 1.00 0.00 H new ATOM 0 HA ALA A 22 17.557 4.575 0.760 1.00 0.00 H new ATOM 0 HB1 ALA A 22 18.030 6.415 2.343 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.067 6.971 0.953 1.00 0.00 H new ATOM 0 HB3 ALA A 22 16.282 6.695 2.527 1.00 0.00 H new ATOM 374 N ASN A 23 16.089 4.357 3.717 1.00 0.00 N ATOM 375 CA ASN A 23 16.058 3.580 4.950 1.00 0.00 C ATOM 376 C ASN A 23 15.044 2.445 4.853 1.00 0.00 C ATOM 377 O ASN A 23 14.386 2.329 3.798 1.00 0.00 O ATOM 378 CB ASN A 23 15.719 4.482 6.138 1.00 0.00 C ATOM 379 CG ASN A 23 16.331 3.987 7.434 1.00 0.00 C ATOM 380 OD1 ASN A 23 16.265 2.800 7.751 1.00 0.00 O ATOM 381 ND2 ASN A 23 16.932 4.898 8.190 1.00 0.00 N ATOM 382 OXT ASN A 23 14.917 1.681 5.833 1.00 0.00 O ATOM 0 H ASN A 23 15.484 5.178 3.721 1.00 0.00 H new ATOM 0 HA ASN A 23 17.047 3.147 5.102 1.00 0.00 H new ATOM 0 HB2 ASN A 23 16.073 5.493 5.935 1.00 0.00 H new ATOM 0 HB3 ASN A 23 14.636 4.539 6.250 1.00 0.00 H new ATOM 0 HD21 ASN A 23 17.363 4.624 9.073 1.00 0.00 H new ATOM 0 HD22 ASN A 23 16.963 5.872 7.888 1.00 0.00 H new TER 389 ASN A 23