USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 245 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 Set 1.1: A 13 THR OG1 : rot 112:sc= 0.742 USER MOD Set 1.2: A 15 SER OG : rot 180:sc= 0.403 USER MOD Single : A 12 MET CE :methyl 173:sc= 0 (180deg=-0.0266) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -1.67 X(o=-1.7,f=-1.5!) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 27 ASN : amide:sc= -0.0765 K(o=-0.076,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 4.278 -3.234 8.254 1.00 0.00 N ATOM 33 CA ASP A 3 5.278 -2.565 7.376 1.00 0.00 C ATOM 34 C ASP A 3 6.139 -3.633 6.701 1.00 0.00 C ATOM 35 O ASP A 3 6.600 -3.464 5.590 1.00 0.00 O ATOM 36 CB ASP A 3 6.165 -1.643 8.216 1.00 0.00 C ATOM 37 CG ASP A 3 5.310 -0.529 8.822 1.00 0.00 C ATOM 38 OD1 ASP A 3 4.202 -0.335 8.350 1.00 0.00 O ATOM 39 OD2 ASP A 3 5.778 0.113 9.748 1.00 0.00 O ATOM 0 HA ASP A 3 4.766 -1.972 6.618 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.654 -2.212 9.007 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.953 -1.215 7.597 1.00 0.00 H new ATOM 44 N GLU A 4 6.350 -4.738 7.364 1.00 0.00 N ATOM 45 CA GLU A 4 7.172 -5.822 6.758 1.00 0.00 C ATOM 46 C GLU A 4 6.373 -6.482 5.634 1.00 0.00 C ATOM 47 O GLU A 4 6.818 -6.565 4.507 1.00 0.00 O ATOM 48 CB GLU A 4 7.506 -6.867 7.825 1.00 0.00 C ATOM 49 CG GLU A 4 8.635 -7.769 7.320 1.00 0.00 C ATOM 50 CD GLU A 4 9.942 -6.976 7.278 1.00 0.00 C ATOM 51 OE1 GLU A 4 10.050 -6.009 8.013 1.00 0.00 O ATOM 52 OE2 GLU A 4 10.813 -7.350 6.510 1.00 0.00 O ATOM 0 H GLU A 4 5.989 -4.936 8.297 1.00 0.00 H new ATOM 0 HA GLU A 4 8.097 -5.404 6.360 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.806 -6.375 8.750 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.623 -7.464 8.053 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.743 -8.634 7.974 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.395 -8.148 6.327 1.00 0.00 H new ATOM 59 N ASP A 5 5.191 -6.946 5.933 1.00 0.00 N ATOM 60 CA ASP A 5 4.360 -7.600 4.886 1.00 0.00 C ATOM 61 C ASP A 5 3.873 -6.541 3.896 1.00 0.00 C ATOM 62 O ASP A 5 3.882 -6.744 2.697 1.00 0.00 O ATOM 63 CB ASP A 5 3.153 -8.275 5.542 1.00 0.00 C ATOM 64 CG ASP A 5 2.538 -9.282 4.568 1.00 0.00 C ATOM 65 OD1 ASP A 5 3.029 -10.396 4.510 1.00 0.00 O ATOM 66 OD2 ASP A 5 1.584 -8.920 3.898 1.00 0.00 O ATOM 0 H ASP A 5 4.765 -6.900 6.859 1.00 0.00 H new ATOM 0 HA ASP A 5 4.954 -8.348 4.361 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.459 -8.780 6.458 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.412 -7.526 5.823 1.00 0.00 H new ATOM 71 N PHE A 6 3.448 -5.410 4.388 1.00 0.00 N ATOM 72 CA PHE A 6 2.966 -4.331 3.480 1.00 0.00 C ATOM 73 C PHE A 6 4.023 -4.039 2.413 1.00 0.00 C ATOM 74 O PHE A 6 3.772 -4.145 1.229 1.00 0.00 O ATOM 75 CB PHE A 6 2.711 -3.063 4.298 1.00 0.00 C ATOM 76 CG PHE A 6 2.289 -1.944 3.375 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.257 -1.182 2.710 1.00 0.00 C ATOM 78 CD2 PHE A 6 0.930 -1.669 3.187 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.864 -0.144 1.855 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.537 -0.631 2.332 1.00 0.00 C ATOM 81 CZ PHE A 6 1.506 0.131 1.667 1.00 0.00 C ATOM 0 H PHE A 6 3.414 -5.186 5.382 1.00 0.00 H new ATOM 0 HA PHE A 6 2.044 -4.652 2.995 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.936 -3.247 5.042 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.613 -2.780 4.841 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.306 -1.394 2.856 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.184 -2.257 3.701 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.610 0.444 1.341 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.512 -0.419 2.186 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.204 0.932 1.008 1.00 0.00 H new ATOM 91 N ARG A 7 5.204 -3.665 2.823 1.00 0.00 N ATOM 92 CA ARG A 7 6.274 -3.344 1.836 1.00 0.00 C ATOM 93 C ARG A 7 6.403 -4.479 0.816 1.00 0.00 C ATOM 94 O ARG A 7 6.662 -4.251 -0.349 1.00 0.00 O ATOM 95 CB ARG A 7 7.603 -3.163 2.573 1.00 0.00 C ATOM 96 CG ARG A 7 8.671 -2.677 1.593 1.00 0.00 C ATOM 97 CD ARG A 7 10.007 -2.535 2.321 1.00 0.00 C ATOM 98 NE ARG A 7 10.639 -1.237 1.949 1.00 0.00 N ATOM 99 CZ ARG A 7 10.781 -0.915 0.693 1.00 0.00 C ATOM 100 NH1 ARG A 7 10.367 -1.725 -0.241 1.00 0.00 N ATOM 101 NH2 ARG A 7 11.338 0.221 0.371 1.00 0.00 N ATOM 0 H ARG A 7 5.475 -3.568 3.802 1.00 0.00 H new ATOM 0 HA ARG A 7 6.016 -2.424 1.312 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.486 -2.445 3.384 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.911 -4.106 3.024 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.768 -3.381 0.767 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.376 -1.720 1.163 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.853 -2.581 3.399 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.667 -3.362 2.058 1.00 0.00 H new ATOM 0 HE ARG A 7 10.961 -0.600 2.678 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.931 -2.612 0.010 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.479 -1.471 -1.223 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.662 0.855 1.101 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.450 0.474 -0.611 1.00 0.00 H new ATOM 115 N ALA A 8 6.235 -5.698 1.245 1.00 0.00 N ATOM 116 CA ALA A 8 6.345 -6.847 0.300 1.00 0.00 C ATOM 117 C ALA A 8 5.165 -6.847 -0.676 1.00 0.00 C ATOM 118 O ALA A 8 5.270 -7.331 -1.786 1.00 0.00 O ATOM 119 CB ALA A 8 6.334 -8.154 1.097 1.00 0.00 C ATOM 0 H ALA A 8 6.026 -5.950 2.211 1.00 0.00 H new ATOM 0 HA ALA A 8 7.274 -6.756 -0.264 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.414 -8.998 0.412 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.177 -8.166 1.788 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.403 -8.230 1.659 1.00 0.00 H new ATOM 125 N VAL A 9 4.035 -6.337 -0.267 1.00 0.00 N ATOM 126 CA VAL A 9 2.847 -6.337 -1.170 1.00 0.00 C ATOM 127 C VAL A 9 3.015 -5.326 -2.311 1.00 0.00 C ATOM 128 O VAL A 9 2.798 -5.647 -3.463 1.00 0.00 O ATOM 129 CB VAL A 9 1.596 -5.980 -0.366 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.405 -5.841 -1.315 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.310 -7.087 0.651 1.00 0.00 C ATOM 0 H VAL A 9 3.882 -5.921 0.652 1.00 0.00 H new ATOM 0 HA VAL A 9 2.749 -7.333 -1.602 1.00 0.00 H new ATOM 0 HB VAL A 9 1.757 -5.038 0.158 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.488 -5.587 -0.744 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.608 -5.054 -2.041 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.245 -6.784 -1.838 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.418 -6.833 1.224 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.148 -8.029 0.127 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.159 -7.188 1.327 1.00 0.00 H new ATOM 161 N GLY A 11 5.878 -3.327 -2.576 1.00 0.00 N ATOM 162 CA GLY A 11 7.330 -3.134 -2.846 1.00 0.00 C ATOM 163 C GLY A 11 7.761 -1.739 -2.391 1.00 0.00 C ATOM 164 O GLY A 11 8.782 -1.230 -2.806 1.00 0.00 O ATOM 0 HA2 GLY A 11 7.911 -3.893 -2.322 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.531 -3.258 -3.910 1.00 0.00 H new ATOM 168 N MET A 12 6.995 -1.119 -1.537 1.00 0.00 N ATOM 169 CA MET A 12 7.369 0.241 -1.054 1.00 0.00 C ATOM 170 C MET A 12 6.806 0.453 0.353 1.00 0.00 C ATOM 171 O MET A 12 5.839 -0.167 0.746 1.00 0.00 O ATOM 172 CB MET A 12 6.794 1.297 -2.000 1.00 0.00 C ATOM 173 CG MET A 12 5.373 0.902 -2.404 1.00 0.00 C ATOM 174 SD MET A 12 4.683 2.164 -3.503 1.00 0.00 S ATOM 175 CE MET A 12 5.403 1.544 -5.043 1.00 0.00 C ATOM 0 H MET A 12 6.128 -1.494 -1.153 1.00 0.00 H new ATOM 0 HA MET A 12 8.455 0.332 -1.029 1.00 0.00 H new ATOM 0 HB2 MET A 12 6.787 2.272 -1.512 1.00 0.00 H new ATOM 0 HB3 MET A 12 7.423 1.388 -2.886 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.382 -0.066 -2.905 1.00 0.00 H new ATOM 0 HG3 MET A 12 4.748 0.796 -1.517 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.003 2.109 -5.885 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.486 1.659 -5.010 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.154 0.490 -5.163 1.00 0.00 H new ATOM 185 N THR A 13 7.408 1.324 1.116 1.00 0.00 N ATOM 186 CA THR A 13 6.917 1.570 2.503 1.00 0.00 C ATOM 187 C THR A 13 5.581 2.314 2.448 1.00 0.00 C ATOM 188 O THR A 13 5.281 3.001 1.491 1.00 0.00 O ATOM 189 CB THR A 13 7.937 2.419 3.261 1.00 0.00 C ATOM 190 OG1 THR A 13 8.369 3.487 2.430 1.00 0.00 O ATOM 191 CG2 THR A 13 9.137 1.556 3.654 1.00 0.00 C ATOM 0 H THR A 13 8.219 1.877 0.839 1.00 0.00 H new ATOM 0 HA THR A 13 6.783 0.617 3.014 1.00 0.00 H new ATOM 0 HB THR A 13 7.476 2.822 4.163 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.042 4.337 2.793 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.862 2.165 4.194 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.803 0.738 4.292 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.602 1.149 2.756 1.00 0.00 H new ATOM 199 N ARG A 14 4.777 2.187 3.469 1.00 0.00 N ATOM 200 CA ARG A 14 3.467 2.895 3.478 1.00 0.00 C ATOM 201 C ARG A 14 3.692 4.392 3.252 1.00 0.00 C ATOM 202 O ARG A 14 2.846 5.082 2.721 1.00 0.00 O ATOM 203 CB ARG A 14 2.775 2.680 4.827 1.00 0.00 C ATOM 204 CG ARG A 14 2.466 1.193 5.017 1.00 0.00 C ATOM 205 CD ARG A 14 1.508 1.020 6.202 1.00 0.00 C ATOM 206 NE ARG A 14 0.158 1.519 5.812 1.00 0.00 N ATOM 207 CZ ARG A 14 -0.885 1.253 6.556 1.00 0.00 C ATOM 208 NH1 ARG A 14 -0.755 0.524 7.633 1.00 0.00 N ATOM 209 NH2 ARG A 14 -2.056 1.721 6.225 1.00 0.00 N ATOM 0 H ARG A 14 4.972 1.623 4.297 1.00 0.00 H new ATOM 0 HA ARG A 14 2.837 2.498 2.682 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.415 3.035 5.635 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.854 3.261 4.871 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.019 0.784 4.111 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.387 0.639 5.196 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.452 -0.030 6.491 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.877 1.570 7.068 1.00 0.00 H new ATOM 0 HE ARG A 14 0.047 2.070 4.961 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.161 0.161 7.895 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.570 0.318 8.211 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.158 2.294 5.387 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.870 1.514 6.804 1.00 0.00 H new ATOM 223 N SER A 15 4.830 4.902 3.647 1.00 0.00 N ATOM 224 CA SER A 15 5.090 6.358 3.462 1.00 0.00 C ATOM 225 C SER A 15 5.089 6.675 1.966 1.00 0.00 C ATOM 226 O SER A 15 4.502 7.645 1.526 1.00 0.00 O ATOM 227 CB SER A 15 6.449 6.723 4.061 1.00 0.00 C ATOM 228 OG SER A 15 7.479 6.121 3.290 1.00 0.00 O ATOM 0 H SER A 15 5.585 4.376 4.087 1.00 0.00 H new ATOM 0 HA SER A 15 4.314 6.935 3.965 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.574 7.806 4.074 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.507 6.383 5.095 1.00 0.00 H new ATOM 0 HG SER A 15 8.351 6.354 3.671 1.00 0.00 H new ATOM 234 N ALA A 16 5.736 5.859 1.181 1.00 0.00 N ATOM 235 CA ALA A 16 5.771 6.109 -0.286 1.00 0.00 C ATOM 236 C ALA A 16 4.413 5.745 -0.887 1.00 0.00 C ATOM 237 O ALA A 16 3.886 6.446 -1.728 1.00 0.00 O ATOM 238 CB ALA A 16 6.860 5.246 -0.923 1.00 0.00 C ATOM 0 H ALA A 16 6.242 5.030 1.493 1.00 0.00 H new ATOM 0 HA ALA A 16 5.987 7.160 -0.476 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.887 5.428 -1.997 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.827 5.500 -0.488 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.644 4.194 -0.739 1.00 0.00 H new ATOM 244 N PHE A 17 3.839 4.655 -0.456 1.00 0.00 N ATOM 245 CA PHE A 17 2.512 4.246 -0.997 1.00 0.00 C ATOM 246 C PHE A 17 1.496 5.358 -0.729 1.00 0.00 C ATOM 247 O PHE A 17 0.651 5.651 -1.551 1.00 0.00 O ATOM 248 CB PHE A 17 2.054 2.956 -0.312 1.00 0.00 C ATOM 249 CG PHE A 17 0.916 2.347 -1.095 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.159 1.759 -2.342 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.384 2.367 -0.572 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.104 1.194 -3.068 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.439 1.803 -1.299 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.196 1.215 -2.546 1.00 0.00 C ATOM 0 H PHE A 17 4.232 4.030 0.248 1.00 0.00 H new ATOM 0 HA PHE A 17 2.591 4.073 -2.070 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.883 2.252 -0.248 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.735 3.167 0.709 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.161 1.741 -2.744 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.572 2.817 0.391 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.292 0.742 -4.031 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.441 1.822 -0.897 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.010 0.778 -3.105 1.00 0.00 H new ATOM 264 N ALA A 18 1.576 5.983 0.414 1.00 0.00 N ATOM 265 CA ALA A 18 0.622 7.083 0.728 1.00 0.00 C ATOM 266 C ALA A 18 0.751 8.180 -0.332 1.00 0.00 C ATOM 267 O ALA A 18 -0.105 9.033 -0.466 1.00 0.00 O ATOM 268 CB ALA A 18 0.953 7.665 2.103 1.00 0.00 C ATOM 0 H ALA A 18 2.260 5.779 1.143 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.397 6.695 0.732 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.256 8.470 2.335 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.869 6.884 2.859 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.970 8.056 2.097 1.00 0.00 H new ATOM 274 N ASN A 19 1.819 8.168 -1.081 1.00 0.00 N ATOM 275 CA ASN A 19 2.015 9.209 -2.132 1.00 0.00 C ATOM 276 C ASN A 19 0.909 9.106 -3.191 1.00 0.00 C ATOM 277 O ASN A 19 0.505 10.093 -3.773 1.00 0.00 O ATOM 278 CB ASN A 19 3.375 8.998 -2.801 1.00 0.00 C ATOM 279 CG ASN A 19 3.671 10.172 -3.736 1.00 0.00 C ATOM 280 OD1 ASN A 19 3.573 10.044 -4.941 1.00 0.00 O ATOM 281 ND2 ASN A 19 4.034 11.318 -3.230 1.00 0.00 N ATOM 0 H ASN A 19 2.568 7.479 -1.011 1.00 0.00 H new ATOM 0 HA ASN A 19 1.975 10.195 -1.670 1.00 0.00 H new ATOM 0 HB2 ASN A 19 4.156 8.916 -2.045 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.375 8.063 -3.362 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.235 12.106 -3.845 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.116 11.426 -2.219 1.00 0.00 H new ATOM 288 N LEU A 20 0.424 7.921 -3.452 1.00 0.00 N ATOM 289 CA LEU A 20 -0.651 7.756 -4.479 1.00 0.00 C ATOM 290 C LEU A 20 -1.955 8.390 -3.979 1.00 0.00 C ATOM 291 O LEU A 20 -2.198 8.460 -2.793 1.00 0.00 O ATOM 292 CB LEU A 20 -0.887 6.264 -4.725 1.00 0.00 C ATOM 293 CG LEU A 20 0.430 5.589 -5.108 1.00 0.00 C ATOM 294 CD1 LEU A 20 0.215 4.078 -5.198 1.00 0.00 C ATOM 295 CD2 LEU A 20 0.901 6.117 -6.466 1.00 0.00 C ATOM 0 H LEU A 20 0.725 7.058 -2.999 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.341 8.245 -5.402 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.298 5.799 -3.829 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.621 6.128 -5.520 1.00 0.00 H new ATOM 0 HG LEU A 20 1.185 5.808 -4.353 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.152 3.593 -5.471 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.121 3.700 -4.232 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.539 3.862 -5.955 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.840 5.635 -6.738 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.148 5.897 -7.223 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.051 7.195 -6.405 1.00 0.00 H new ATOM 307 N PRO A 21 -2.792 8.845 -4.880 1.00 0.00 N ATOM 308 CA PRO A 21 -4.097 9.473 -4.515 1.00 0.00 C ATOM 309 C PRO A 21 -4.835 8.682 -3.430 1.00 0.00 C ATOM 310 O PRO A 21 -4.894 7.468 -3.460 1.00 0.00 O ATOM 311 CB PRO A 21 -4.869 9.464 -5.833 1.00 0.00 C ATOM 312 CG PRO A 21 -3.814 9.612 -6.878 1.00 0.00 C ATOM 313 CD PRO A 21 -2.605 8.823 -6.363 1.00 0.00 C ATOM 0 HA PRO A 21 -3.977 10.471 -4.093 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.428 8.537 -5.960 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.590 10.280 -5.877 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.156 9.223 -7.837 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.560 10.661 -7.032 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.592 7.805 -6.753 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.665 9.289 -6.658 1.00 0.00 H new ATOM 321 N LEU A 22 -5.383 9.368 -2.466 1.00 0.00 N ATOM 322 CA LEU A 22 -6.107 8.681 -1.357 1.00 0.00 C ATOM 323 C LEU A 22 -7.191 7.746 -1.908 1.00 0.00 C ATOM 324 O LEU A 22 -7.321 6.617 -1.480 1.00 0.00 O ATOM 325 CB LEU A 22 -6.758 9.737 -0.459 1.00 0.00 C ATOM 326 CG LEU A 22 -5.687 10.683 0.086 1.00 0.00 C ATOM 327 CD1 LEU A 22 -6.342 11.745 0.970 1.00 0.00 C ATOM 328 CD2 LEU A 22 -4.681 9.881 0.916 1.00 0.00 C ATOM 0 H LEU A 22 -5.361 10.385 -2.398 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.394 8.085 -0.788 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.501 10.300 -1.024 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.283 9.254 0.365 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.175 11.170 -0.744 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.577 12.418 1.357 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.062 12.314 0.382 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.854 11.261 1.802 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.915 10.551 1.307 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.197 9.397 1.745 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.213 9.123 0.288 1.00 0.00 H new ATOM 340 N TRP A 23 -7.982 8.208 -2.836 1.00 0.00 N ATOM 341 CA TRP A 23 -9.053 7.337 -3.405 1.00 0.00 C ATOM 342 C TRP A 23 -8.438 6.153 -4.160 1.00 0.00 C ATOM 343 O TRP A 23 -8.968 5.059 -4.148 1.00 0.00 O ATOM 344 CB TRP A 23 -9.916 8.161 -4.364 1.00 0.00 C ATOM 345 CG TRP A 23 -9.135 8.469 -5.599 1.00 0.00 C ATOM 346 CD1 TRP A 23 -8.507 9.640 -5.850 1.00 0.00 C ATOM 347 CD2 TRP A 23 -8.889 7.617 -6.755 1.00 0.00 C ATOM 348 NE1 TRP A 23 -7.890 9.562 -7.086 1.00 0.00 N ATOM 349 CE2 TRP A 23 -8.098 8.334 -7.683 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.272 6.304 -7.085 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -7.698 7.768 -8.894 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -8.873 5.732 -8.304 1.00 0.00 C ATOM 353 CH2 TRP A 23 -8.088 6.463 -9.207 1.00 0.00 C ATOM 0 H TRP A 23 -7.935 9.149 -3.226 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.666 6.951 -2.590 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.820 7.609 -4.621 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.233 9.086 -3.882 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.490 10.497 -5.193 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.348 10.318 -7.505 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.877 5.732 -6.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.091 8.335 -9.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.173 4.723 -8.547 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.785 6.018 -10.143 1.00 0.00 H new ATOM 364 N ARG A 24 -7.337 6.363 -4.827 1.00 0.00 N ATOM 365 CA ARG A 24 -6.698 5.247 -5.586 1.00 0.00 C ATOM 366 C ARG A 24 -6.158 4.180 -4.628 1.00 0.00 C ATOM 367 O ARG A 24 -6.361 3.000 -4.829 1.00 0.00 O ATOM 368 CB ARG A 24 -5.543 5.798 -6.422 1.00 0.00 C ATOM 369 CG ARG A 24 -4.931 4.663 -7.246 1.00 0.00 C ATOM 370 CD ARG A 24 -3.842 5.223 -8.162 1.00 0.00 C ATOM 371 NE ARG A 24 -2.526 4.630 -7.794 1.00 0.00 N ATOM 372 CZ ARG A 24 -1.523 4.708 -8.624 1.00 0.00 C ATOM 373 NH1 ARG A 24 -1.683 5.275 -9.788 1.00 0.00 N ATOM 374 NH2 ARG A 24 -0.362 4.211 -8.293 1.00 0.00 N ATOM 0 H ARG A 24 -6.851 7.258 -4.880 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.448 4.793 -6.233 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.900 6.590 -7.081 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.787 6.240 -5.773 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.510 3.906 -6.584 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.703 4.174 -7.839 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.076 4.997 -9.202 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.801 6.309 -8.073 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.409 4.164 -6.894 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.592 5.657 -10.049 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.899 5.336 -10.438 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.240 3.762 -7.385 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.423 4.272 -8.942 1.00 0.00 H new ATOM 388 N GLN A 25 -5.456 4.576 -3.602 1.00 0.00 N ATOM 389 CA GLN A 25 -4.908 3.568 -2.647 1.00 0.00 C ATOM 390 C GLN A 25 -6.019 2.608 -2.212 1.00 0.00 C ATOM 391 O GLN A 25 -5.828 1.408 -2.170 1.00 0.00 O ATOM 392 CB GLN A 25 -4.318 4.276 -1.429 1.00 0.00 C ATOM 393 CG GLN A 25 -3.087 5.084 -1.856 1.00 0.00 C ATOM 394 CD GLN A 25 -2.439 5.711 -0.620 1.00 0.00 C ATOM 395 OE1 GLN A 25 -2.389 6.918 -0.491 1.00 0.00 O ATOM 396 NE2 GLN A 25 -1.936 4.933 0.299 1.00 0.00 N ATOM 0 H GLN A 25 -5.238 5.548 -3.383 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.121 2.997 -3.139 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.062 4.935 -0.982 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.041 3.546 -0.669 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.373 4.438 -2.367 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.376 5.862 -2.563 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.979 3.920 0.189 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.500 5.338 1.127 1.00 0.00 H new ATOM 405 N GLN A 26 -7.181 3.114 -1.895 1.00 0.00 N ATOM 406 CA GLN A 26 -8.297 2.202 -1.507 1.00 0.00 C ATOM 407 C GLN A 26 -8.618 1.295 -2.696 1.00 0.00 C ATOM 408 O GLN A 26 -8.952 0.137 -2.540 1.00 0.00 O ATOM 409 CB GLN A 26 -9.539 3.018 -1.141 1.00 0.00 C ATOM 410 CG GLN A 26 -9.248 3.874 0.092 1.00 0.00 C ATOM 411 CD GLN A 26 -10.481 4.714 0.436 1.00 0.00 C ATOM 412 OE1 GLN A 26 -11.377 4.861 -0.372 1.00 0.00 O ATOM 413 NE2 GLN A 26 -10.566 5.276 1.611 1.00 0.00 N ATOM 0 H GLN A 26 -7.405 4.109 -1.888 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.001 1.606 -0.644 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.827 3.654 -1.978 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.379 2.352 -0.943 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.983 3.237 0.935 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.394 4.524 -0.097 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.815 5.154 2.290 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.383 5.837 1.850 1.00 0.00 H new ATOM 422 N ASN A 27 -8.507 1.819 -3.885 1.00 0.00 N ATOM 423 CA ASN A 27 -8.781 0.999 -5.097 1.00 0.00 C ATOM 424 C ASN A 27 -7.739 -0.118 -5.205 1.00 0.00 C ATOM 425 O ASN A 27 -8.070 -1.278 -5.356 1.00 0.00 O ATOM 426 CB ASN A 27 -8.697 1.895 -6.338 1.00 0.00 C ATOM 427 CG ASN A 27 -9.322 1.179 -7.537 1.00 0.00 C ATOM 428 OD1 ASN A 27 -10.016 0.196 -7.376 1.00 0.00 O ATOM 429 ND2 ASN A 27 -9.106 1.637 -8.741 1.00 0.00 N ATOM 0 H ASN A 27 -8.237 2.785 -4.070 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.776 0.560 -5.026 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.215 2.836 -6.154 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.657 2.140 -6.551 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -9.521 1.169 -9.547 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -8.523 2.463 -8.875 1.00 0.00 H new ATOM 436 N LEU A 28 -6.481 0.225 -5.136 1.00 0.00 N ATOM 437 CA LEU A 28 -5.414 -0.813 -5.228 1.00 0.00 C ATOM 438 C LEU A 28 -5.397 -1.672 -3.960 1.00 0.00 C ATOM 439 O LEU A 28 -5.027 -2.829 -3.991 1.00 0.00 O ATOM 440 CB LEU A 28 -4.051 -0.131 -5.372 1.00 0.00 C ATOM 441 CG LEU A 28 -4.075 0.856 -6.539 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.671 1.425 -6.747 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.524 0.132 -7.811 1.00 0.00 C ATOM 0 H LEU A 28 -6.146 1.181 -5.020 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.616 -1.444 -6.093 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.798 0.392 -4.449 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.277 -0.880 -5.536 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.770 1.666 -6.318 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.683 2.130 -7.579 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.349 1.938 -5.841 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.979 0.613 -6.970 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.541 0.836 -8.643 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.828 -0.677 -8.034 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.523 -0.279 -7.663 1.00 0.00 H new ATOM 455 N ARG A 29 -5.767 -1.115 -2.841 1.00 0.00 N ATOM 456 CA ARG A 29 -5.754 -1.908 -1.577 1.00 0.00 C ATOM 457 C ARG A 29 -6.969 -2.840 -1.514 1.00 0.00 C ATOM 458 O ARG A 29 -6.842 -4.006 -1.197 1.00 0.00 O ATOM 459 CB ARG A 29 -5.766 -0.956 -0.380 1.00 0.00 C ATOM 460 CG ARG A 29 -4.383 -0.317 -0.229 1.00 0.00 C ATOM 461 CD ARG A 29 -4.385 0.645 0.960 1.00 0.00 C ATOM 462 NE ARG A 29 -5.369 1.734 0.709 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.757 2.505 1.688 1.00 0.00 C ATOM 464 NH1 ARG A 29 -5.285 2.323 2.892 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.618 3.459 1.462 1.00 0.00 N ATOM 0 H ARG A 29 -6.077 -0.148 -2.745 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.851 -2.517 -1.551 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.523 -0.184 -0.522 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.030 -1.498 0.528 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.629 -1.090 -0.082 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.118 0.218 -1.141 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.642 0.111 1.875 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.390 1.065 1.105 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.741 1.878 -0.230 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.612 1.577 3.069 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.589 2.927 3.656 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.987 3.601 0.522 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.923 4.063 2.226 1.00 0.00 H new ATOM 479 N ARG A 30 -8.142 -2.353 -1.812 1.00 0.00 N ATOM 480 CA ARG A 30 -9.336 -3.245 -1.772 1.00 0.00 C ATOM 481 C ARG A 30 -9.181 -4.332 -2.838 1.00 0.00 C ATOM 482 O ARG A 30 -9.472 -5.489 -2.605 1.00 0.00 O ATOM 483 CB ARG A 30 -10.605 -2.431 -2.038 1.00 0.00 C ATOM 484 CG ARG A 30 -10.955 -1.612 -0.793 1.00 0.00 C ATOM 485 CD ARG A 30 -12.222 -0.798 -1.056 1.00 0.00 C ATOM 486 NE ARG A 30 -11.995 0.108 -2.216 1.00 0.00 N ATOM 487 CZ ARG A 30 -13.009 0.681 -2.807 1.00 0.00 C ATOM 488 NH1 ARG A 30 -14.224 0.457 -2.386 1.00 0.00 N ATOM 489 NH2 ARG A 30 -12.805 1.478 -3.819 1.00 0.00 N ATOM 0 H ARG A 30 -8.325 -1.386 -2.079 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.416 -3.706 -0.787 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.454 -1.770 -2.891 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.430 -3.096 -2.293 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.106 -2.274 0.060 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -10.130 -0.947 -0.538 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.060 -1.464 -1.259 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.484 -0.217 -0.172 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.047 0.281 -2.549 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.383 -0.166 -1.594 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -15.015 0.905 -2.849 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.855 1.653 -4.147 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.595 1.927 -4.282 1.00 0.00 H new ATOM 503 N GLU A 31 -8.713 -3.972 -4.002 1.00 0.00 N ATOM 504 CA GLU A 31 -8.513 -4.990 -5.072 1.00 0.00 C ATOM 505 C GLU A 31 -7.483 -6.017 -4.601 1.00 0.00 C ATOM 506 O GLU A 31 -7.382 -7.104 -5.133 1.00 0.00 O ATOM 507 CB GLU A 31 -7.988 -4.303 -6.338 1.00 0.00 C ATOM 508 CG GLU A 31 -8.006 -5.287 -7.508 1.00 0.00 C ATOM 509 CD GLU A 31 -7.415 -4.613 -8.748 1.00 0.00 C ATOM 510 OE1 GLU A 31 -7.007 -3.468 -8.638 1.00 0.00 O ATOM 511 OE2 GLU A 31 -7.379 -5.253 -9.786 1.00 0.00 O ATOM 0 H GLU A 31 -8.461 -3.017 -4.258 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.461 -5.484 -5.287 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.603 -3.434 -6.573 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.974 -3.940 -6.172 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.432 -6.179 -7.257 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.027 -5.612 -7.709 1.00 0.00 H new ATOM 518 N ARG A 32 -6.703 -5.668 -3.612 1.00 0.00 N ATOM 519 CA ARG A 32 -5.662 -6.609 -3.109 1.00 0.00 C ATOM 520 C ARG A 32 -6.226 -7.483 -1.984 1.00 0.00 C ATOM 521 O ARG A 32 -5.576 -8.398 -1.520 1.00 0.00 O ATOM 522 CB ARG A 32 -4.472 -5.805 -2.583 1.00 0.00 C ATOM 523 CG ARG A 32 -3.231 -6.697 -2.548 1.00 0.00 C ATOM 524 CD ARG A 32 -2.499 -6.604 -3.887 1.00 0.00 C ATOM 525 NE ARG A 32 -1.438 -7.648 -3.945 1.00 0.00 N ATOM 526 CZ ARG A 32 -0.877 -7.948 -5.084 1.00 0.00 C ATOM 527 NH1 ARG A 32 -1.252 -7.339 -6.177 1.00 0.00 N ATOM 528 NH2 ARG A 32 0.058 -8.857 -5.134 1.00 0.00 N ATOM 0 H ARG A 32 -6.743 -4.770 -3.131 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.344 -7.256 -3.926 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.293 -4.940 -3.221 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.689 -5.425 -1.584 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.570 -6.388 -1.738 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.518 -7.730 -2.349 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.202 -6.739 -4.709 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.058 -5.614 -4.005 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.150 -8.129 -3.093 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.983 -6.629 -6.140 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.813 -7.573 -7.068 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.351 -9.334 -4.282 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.495 -9.090 -6.025 1.00 0.00 H new ATOM 542 N GLY A 33 -7.424 -7.219 -1.540 1.00 0.00 N ATOM 543 CA GLY A 33 -8.006 -8.047 -0.443 1.00 0.00 C ATOM 544 C GLY A 33 -7.744 -7.381 0.911 1.00 0.00 C ATOM 545 O GLY A 33 -8.091 -7.908 1.949 1.00 0.00 O ATOM 0 H GLY A 33 -8.023 -6.470 -1.886 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.078 -8.168 -0.597 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.568 -9.045 -0.458 1.00 0.00 H new