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 Single : A 12 MET CE :methyl 155:sc= -0.209 (180deg=-1.47!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0244 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -5.25! C(o=-5.2!,f=-3.7!) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 27 ASN : amide:sc= -1.75! K(o=-1.7!,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 3.900 -3.396 8.274 1.00 0.00 N ATOM 33 CA ASP A 3 4.936 -2.610 7.548 1.00 0.00 C ATOM 34 C ASP A 3 5.862 -3.575 6.809 1.00 0.00 C ATOM 35 O ASP A 3 6.367 -3.276 5.745 1.00 0.00 O ATOM 36 CB ASP A 3 5.746 -1.780 8.546 1.00 0.00 C ATOM 37 CG ASP A 3 4.795 -0.929 9.391 1.00 0.00 C ATOM 38 OD1 ASP A 3 3.595 -1.070 9.218 1.00 0.00 O ATOM 39 OD2 ASP A 3 5.282 -0.152 10.195 1.00 0.00 O ATOM 0 HA ASP A 3 4.458 -1.939 6.834 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.333 -2.436 9.189 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.451 -1.139 8.016 1.00 0.00 H new ATOM 44 N GLU A 4 6.082 -4.736 7.363 1.00 0.00 N ATOM 45 CA GLU A 4 6.962 -5.729 6.685 1.00 0.00 C ATOM 46 C GLU A 4 6.177 -6.400 5.558 1.00 0.00 C ATOM 47 O GLU A 4 6.571 -6.371 4.410 1.00 0.00 O ATOM 48 CB GLU A 4 7.409 -6.788 7.693 1.00 0.00 C ATOM 49 CG GLU A 4 8.534 -7.629 7.087 1.00 0.00 C ATOM 50 CD GLU A 4 8.904 -8.758 8.050 1.00 0.00 C ATOM 51 OE1 GLU A 4 8.315 -8.818 9.116 1.00 0.00 O ATOM 52 OE2 GLU A 4 9.772 -9.544 7.705 1.00 0.00 O ATOM 0 H GLU A 4 5.691 -5.039 8.255 1.00 0.00 H new ATOM 0 HA GLU A 4 7.839 -5.226 6.278 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.752 -6.310 8.610 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.568 -7.427 7.962 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.218 -8.043 6.130 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.405 -7.003 6.892 1.00 0.00 H new ATOM 59 N ASP A 5 5.064 -6.999 5.880 1.00 0.00 N ATOM 60 CA ASP A 5 4.241 -7.657 4.828 1.00 0.00 C ATOM 61 C ASP A 5 3.765 -6.602 3.827 1.00 0.00 C ATOM 62 O ASP A 5 3.739 -6.829 2.633 1.00 0.00 O ATOM 63 CB ASP A 5 3.026 -8.325 5.476 1.00 0.00 C ATOM 64 CG ASP A 5 3.468 -9.600 6.197 1.00 0.00 C ATOM 65 OD1 ASP A 5 4.626 -9.961 6.066 1.00 0.00 O ATOM 66 OD2 ASP A 5 2.641 -10.193 6.870 1.00 0.00 O ATOM 0 H ASP A 5 4.689 -7.061 6.827 1.00 0.00 H new ATOM 0 HA ASP A 5 4.839 -8.409 4.313 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.555 -7.641 6.181 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.281 -8.564 4.717 1.00 0.00 H new ATOM 71 N PHE A 6 3.390 -5.448 4.306 1.00 0.00 N ATOM 72 CA PHE A 6 2.925 -4.370 3.389 1.00 0.00 C ATOM 73 C PHE A 6 4.013 -4.064 2.355 1.00 0.00 C ATOM 74 O PHE A 6 3.799 -4.174 1.164 1.00 0.00 O ATOM 75 CB PHE A 6 2.632 -3.108 4.201 1.00 0.00 C ATOM 76 CG PHE A 6 2.208 -1.995 3.273 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.173 -1.186 2.660 1.00 0.00 C ATOM 78 CD2 PHE A 6 0.848 -1.772 3.024 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.779 -0.156 1.799 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.454 -0.741 2.163 1.00 0.00 C ATOM 81 CZ PHE A 6 1.419 0.067 1.551 1.00 0.00 C ATOM 0 H PHE A 6 3.386 -5.205 5.297 1.00 0.00 H new ATOM 0 HA PHE A 6 2.021 -4.698 2.876 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.846 -3.307 4.930 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.518 -2.810 4.761 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.222 -1.357 2.852 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.103 -2.395 3.496 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.524 0.467 1.326 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.595 -0.569 1.971 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.115 0.863 0.887 1.00 0.00 H new ATOM 91 N ARG A 7 5.173 -3.673 2.802 1.00 0.00 N ATOM 92 CA ARG A 7 6.267 -3.334 1.848 1.00 0.00 C ATOM 93 C ARG A 7 6.442 -4.465 0.829 1.00 0.00 C ATOM 94 O ARG A 7 6.789 -4.234 -0.312 1.00 0.00 O ATOM 95 CB ARG A 7 7.573 -3.141 2.626 1.00 0.00 C ATOM 96 CG ARG A 7 8.698 -2.776 1.657 1.00 0.00 C ATOM 97 CD ARG A 7 9.936 -2.355 2.449 1.00 0.00 C ATOM 98 NE ARG A 7 10.503 -3.543 3.147 1.00 0.00 N ATOM 99 CZ ARG A 7 11.704 -3.493 3.656 1.00 0.00 C ATOM 100 NH1 ARG A 7 12.409 -2.399 3.560 1.00 0.00 N ATOM 101 NH2 ARG A 7 12.199 -4.537 4.262 1.00 0.00 N ATOM 0 H ARG A 7 5.412 -3.573 3.789 1.00 0.00 H new ATOM 0 HA ARG A 7 6.013 -2.415 1.320 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.452 -2.355 3.371 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.825 -4.054 3.165 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.934 -3.628 1.019 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.379 -1.965 1.002 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.680 -1.923 1.780 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.673 -1.584 3.174 1.00 0.00 H new ATOM 0 HE ARG A 7 9.951 -4.397 3.227 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.022 -1.582 3.087 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.347 -2.360 3.958 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.648 -5.392 4.338 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.137 -4.498 4.660 1.00 0.00 H new ATOM 115 N ALA A 8 6.216 -5.683 1.233 1.00 0.00 N ATOM 116 CA ALA A 8 6.366 -6.826 0.288 1.00 0.00 C ATOM 117 C ALA A 8 5.218 -6.832 -0.726 1.00 0.00 C ATOM 118 O ALA A 8 5.366 -7.300 -1.838 1.00 0.00 O ATOM 119 CB ALA A 8 6.339 -8.137 1.078 1.00 0.00 C ATOM 0 H ALA A 8 5.933 -5.938 2.179 1.00 0.00 H new ATOM 0 HA ALA A 8 7.312 -6.724 -0.244 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.448 -8.977 0.392 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.159 -8.146 1.796 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.391 -8.223 1.609 1.00 0.00 H new ATOM 125 N VAL A 9 4.069 -6.342 -0.348 1.00 0.00 N ATOM 126 CA VAL A 9 2.909 -6.352 -1.290 1.00 0.00 C ATOM 127 C VAL A 9 3.078 -5.295 -2.389 1.00 0.00 C ATOM 128 O VAL A 9 2.916 -5.583 -3.558 1.00 0.00 O ATOM 129 CB VAL A 9 1.623 -6.065 -0.514 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.462 -5.907 -1.498 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.329 -7.228 0.437 1.00 0.00 C ATOM 0 H VAL A 9 3.882 -5.936 0.569 1.00 0.00 H new ATOM 0 HA VAL A 9 2.858 -7.335 -1.759 1.00 0.00 H new ATOM 0 HB VAL A 9 1.742 -5.147 0.062 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.456 -5.702 -0.947 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.670 -5.080 -2.177 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.344 -6.826 -2.072 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.412 -7.023 0.990 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.209 -8.146 -0.138 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.157 -7.344 1.137 1.00 0.00 H new ATOM 161 N GLY A 11 5.874 -3.295 -2.596 1.00 0.00 N ATOM 162 CA GLY A 11 7.324 -3.077 -2.856 1.00 0.00 C ATOM 163 C GLY A 11 7.734 -1.683 -2.375 1.00 0.00 C ATOM 164 O GLY A 11 8.731 -1.139 -2.803 1.00 0.00 O ATOM 0 HA2 GLY A 11 7.913 -3.837 -2.342 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.531 -3.180 -3.921 1.00 0.00 H new ATOM 168 N MET A 12 6.975 -1.104 -1.488 1.00 0.00 N ATOM 169 CA MET A 12 7.326 0.252 -0.981 1.00 0.00 C ATOM 170 C MET A 12 6.724 0.448 0.413 1.00 0.00 C ATOM 171 O MET A 12 5.738 -0.170 0.765 1.00 0.00 O ATOM 172 CB MET A 12 6.773 1.316 -1.932 1.00 0.00 C ATOM 173 CG MET A 12 5.338 0.956 -2.321 1.00 0.00 C ATOM 174 SD MET A 12 4.682 2.213 -3.446 1.00 0.00 S ATOM 175 CE MET A 12 5.793 1.877 -4.834 1.00 0.00 C ATOM 0 H MET A 12 6.127 -1.510 -1.092 1.00 0.00 H new ATOM 0 HA MET A 12 8.410 0.347 -0.925 1.00 0.00 H new ATOM 0 HB2 MET A 12 6.797 2.295 -1.453 1.00 0.00 H new ATOM 0 HB3 MET A 12 7.397 1.382 -2.823 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.315 -0.023 -2.800 1.00 0.00 H new ATOM 0 HG3 MET A 12 4.714 0.890 -1.430 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.320 2.194 -5.763 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.725 2.425 -4.695 1.00 0.00 H new ATOM 0 HE3 MET A 12 6.004 0.809 -4.881 1.00 0.00 H new ATOM 185 N THR A 13 7.310 1.300 1.208 1.00 0.00 N ATOM 186 CA THR A 13 6.776 1.529 2.581 1.00 0.00 C ATOM 187 C THR A 13 5.432 2.256 2.494 1.00 0.00 C ATOM 188 O THR A 13 5.156 2.957 1.540 1.00 0.00 O ATOM 189 CB THR A 13 7.763 2.389 3.374 1.00 0.00 C ATOM 190 OG1 THR A 13 8.256 3.428 2.540 1.00 0.00 O ATOM 191 CG2 THR A 13 8.928 1.522 3.856 1.00 0.00 C ATOM 0 H THR A 13 8.136 1.848 0.967 1.00 0.00 H new ATOM 0 HA THR A 13 6.640 0.570 3.080 1.00 0.00 H new ATOM 0 HB THR A 13 7.257 2.823 4.237 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.887 3.982 3.046 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.630 2.136 4.420 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.548 0.725 4.495 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.437 1.086 2.996 1.00 0.00 H new ATOM 199 N ARG A 14 4.596 2.098 3.483 1.00 0.00 N ATOM 200 CA ARG A 14 3.274 2.787 3.458 1.00 0.00 C ATOM 201 C ARG A 14 3.485 4.291 3.260 1.00 0.00 C ATOM 202 O ARG A 14 2.647 4.976 2.710 1.00 0.00 O ATOM 203 CB ARG A 14 2.542 2.544 4.781 1.00 0.00 C ATOM 204 CG ARG A 14 2.257 1.048 4.944 1.00 0.00 C ATOM 205 CD ARG A 14 1.346 0.834 6.158 1.00 0.00 C ATOM 206 NE ARG A 14 1.843 1.668 7.291 1.00 0.00 N ATOM 207 CZ ARG A 14 3.025 1.446 7.806 1.00 0.00 C ATOM 208 NH1 ARG A 14 3.767 0.471 7.352 1.00 0.00 N ATOM 209 NH2 ARG A 14 3.465 2.202 8.775 1.00 0.00 N ATOM 0 H ARG A 14 4.770 1.522 4.307 1.00 0.00 H new ATOM 0 HA ARG A 14 2.676 2.392 2.636 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.147 2.902 5.614 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.609 3.106 4.800 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.781 0.657 4.045 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.190 0.501 5.075 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.320 1.107 5.911 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.337 -0.219 6.441 1.00 0.00 H new ATOM 0 HE ARG A 14 1.258 2.415 7.666 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.425 -0.120 6.594 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.688 0.301 7.756 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.887 2.964 9.129 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.386 2.030 9.178 1.00 0.00 H new ATOM 223 N SER A 15 4.600 4.812 3.701 1.00 0.00 N ATOM 224 CA SER A 15 4.846 6.274 3.544 1.00 0.00 C ATOM 225 C SER A 15 4.880 6.614 2.055 1.00 0.00 C ATOM 226 O SER A 15 4.254 7.553 1.606 1.00 0.00 O ATOM 227 CB SER A 15 6.182 6.648 4.187 1.00 0.00 C ATOM 228 OG SER A 15 6.188 6.214 5.541 1.00 0.00 O ATOM 0 H SER A 15 5.347 4.291 4.161 1.00 0.00 H new ATOM 0 HA SER A 15 4.049 6.834 4.033 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.004 6.185 3.641 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.334 7.726 4.138 1.00 0.00 H new ATOM 0 HG SER A 15 7.044 6.450 5.956 1.00 0.00 H new ATOM 234 N ALA A 16 5.604 5.849 1.283 1.00 0.00 N ATOM 235 CA ALA A 16 5.681 6.124 -0.178 1.00 0.00 C ATOM 236 C ALA A 16 4.346 5.752 -0.826 1.00 0.00 C ATOM 237 O ALA A 16 3.826 6.468 -1.658 1.00 0.00 O ATOM 238 CB ALA A 16 6.800 5.287 -0.796 1.00 0.00 C ATOM 0 H ALA A 16 6.145 5.046 1.602 1.00 0.00 H new ATOM 0 HA ALA A 16 5.889 7.181 -0.344 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.857 5.488 -1.866 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.749 5.546 -0.327 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.593 4.229 -0.636 1.00 0.00 H new ATOM 244 N PHE A 17 3.784 4.636 -0.445 1.00 0.00 N ATOM 245 CA PHE A 17 2.481 4.218 -1.033 1.00 0.00 C ATOM 246 C PHE A 17 1.433 5.297 -0.749 1.00 0.00 C ATOM 247 O PHE A 17 0.603 5.603 -1.580 1.00 0.00 O ATOM 248 CB PHE A 17 2.037 2.894 -0.406 1.00 0.00 C ATOM 249 CG PHE A 17 0.882 2.325 -1.197 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.099 1.809 -2.480 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.406 2.312 -0.645 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.030 1.282 -3.214 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.476 1.785 -1.379 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.258 1.269 -2.662 1.00 0.00 C ATOM 0 H PHE A 17 4.172 3.996 0.248 1.00 0.00 H new ATOM 0 HA PHE A 17 2.590 4.087 -2.110 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.867 2.188 -0.395 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.739 3.052 0.631 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.092 1.818 -2.904 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.573 2.708 0.346 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.198 0.886 -4.205 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.469 1.777 -0.955 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.083 0.861 -3.227 1.00 0.00 H new ATOM 264 N ALA A 18 1.468 5.877 0.419 1.00 0.00 N ATOM 265 CA ALA A 18 0.481 6.943 0.751 1.00 0.00 C ATOM 266 C ALA A 18 0.616 8.087 -0.257 1.00 0.00 C ATOM 267 O ALA A 18 -0.255 8.925 -0.382 1.00 0.00 O ATOM 268 CB ALA A 18 0.759 7.472 2.159 1.00 0.00 C ATOM 0 H ALA A 18 2.137 5.659 1.158 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.528 6.534 0.709 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.038 8.252 2.404 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.670 6.657 2.878 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.767 7.884 2.200 1.00 0.00 H new ATOM 274 N ASN A 19 1.707 8.129 -0.973 1.00 0.00 N ATOM 275 CA ASN A 19 1.910 9.220 -1.970 1.00 0.00 C ATOM 276 C ASN A 19 0.850 9.130 -3.076 1.00 0.00 C ATOM 277 O ASN A 19 0.400 10.133 -3.596 1.00 0.00 O ATOM 278 CB ASN A 19 3.301 9.079 -2.593 1.00 0.00 C ATOM 279 CG ASN A 19 3.607 10.311 -3.444 1.00 0.00 C ATOM 280 OD1 ASN A 19 3.546 10.259 -4.656 1.00 0.00 O ATOM 281 ND2 ASN A 19 3.938 11.429 -2.857 1.00 0.00 N ATOM 0 H ASN A 19 2.468 7.453 -0.910 1.00 0.00 H new ATOM 0 HA ASN A 19 1.820 10.183 -1.468 1.00 0.00 H new ATOM 0 HB2 ASN A 19 4.052 8.969 -1.811 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.346 8.180 -3.207 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.145 12.257 -3.416 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.990 11.475 -1.839 1.00 0.00 H new ATOM 288 N LEU A 20 0.455 7.942 -3.446 1.00 0.00 N ATOM 289 CA LEU A 20 -0.573 7.789 -4.523 1.00 0.00 C ATOM 290 C LEU A 20 -1.893 8.432 -4.083 1.00 0.00 C ATOM 291 O LEU A 20 -2.181 8.519 -2.908 1.00 0.00 O ATOM 292 CB LEU A 20 -0.809 6.301 -4.786 1.00 0.00 C ATOM 293 CG LEU A 20 0.521 5.613 -5.101 1.00 0.00 C ATOM 294 CD1 LEU A 20 0.308 4.099 -5.147 1.00 0.00 C ATOM 295 CD2 LEU A 20 1.037 6.096 -6.458 1.00 0.00 C ATOM 0 H LEU A 20 0.799 7.067 -3.050 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.216 8.279 -5.429 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.271 5.837 -3.915 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.501 6.175 -5.619 1.00 0.00 H new ATOM 0 HG LEU A 20 1.250 5.857 -4.328 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.254 3.605 -5.371 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.061 3.754 -4.181 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.420 3.857 -5.921 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.984 5.606 -6.682 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.310 5.851 -7.232 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.185 7.175 -6.428 1.00 0.00 H new ATOM 307 N PRO A 21 -2.694 8.875 -5.020 1.00 0.00 N ATOM 308 CA PRO A 21 -4.009 9.513 -4.715 1.00 0.00 C ATOM 309 C PRO A 21 -4.786 8.747 -3.638 1.00 0.00 C ATOM 310 O PRO A 21 -4.858 7.535 -3.651 1.00 0.00 O ATOM 311 CB PRO A 21 -4.736 9.478 -6.058 1.00 0.00 C ATOM 312 CG PRO A 21 -3.647 9.607 -7.068 1.00 0.00 C ATOM 313 CD PRO A 21 -2.455 8.829 -6.497 1.00 0.00 C ATOM 0 HA PRO A 21 -3.901 10.520 -4.311 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.290 8.548 -6.187 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.456 10.292 -6.142 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -3.956 9.199 -8.030 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.389 10.653 -7.233 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.427 7.805 -6.869 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.506 9.292 -6.766 1.00 0.00 H new ATOM 321 N LEU A 22 -5.353 9.455 -2.701 1.00 0.00 N ATOM 322 CA LEU A 22 -6.111 8.793 -1.599 1.00 0.00 C ATOM 323 C LEU A 22 -7.169 7.836 -2.162 1.00 0.00 C ATOM 324 O LEU A 22 -7.293 6.711 -1.720 1.00 0.00 O ATOM 325 CB LEU A 22 -6.799 9.868 -0.753 1.00 0.00 C ATOM 326 CG LEU A 22 -5.758 10.864 -0.238 1.00 0.00 C ATOM 327 CD1 LEU A 22 -6.450 11.939 0.601 1.00 0.00 C ATOM 328 CD2 LEU A 22 -4.735 10.124 0.626 1.00 0.00 C ATOM 0 H LEU A 22 -5.324 10.473 -2.650 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.415 8.218 -0.989 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.550 10.387 -1.348 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.320 9.406 0.085 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.253 11.333 -1.082 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.708 12.648 0.968 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.182 12.464 -0.013 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.954 11.472 1.447 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.991 10.830 0.995 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.242 9.657 1.470 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.242 9.357 0.029 1.00 0.00 H new ATOM 340 N TRP A 23 -7.943 8.274 -3.115 1.00 0.00 N ATOM 341 CA TRP A 23 -8.989 7.382 -3.694 1.00 0.00 C ATOM 342 C TRP A 23 -8.344 6.176 -4.389 1.00 0.00 C ATOM 343 O TRP A 23 -8.863 5.078 -4.353 1.00 0.00 O ATOM 344 CB TRP A 23 -9.820 8.171 -4.709 1.00 0.00 C ATOM 345 CG TRP A 23 -8.988 8.460 -5.917 1.00 0.00 C ATOM 346 CD1 TRP A 23 -8.349 9.627 -6.159 1.00 0.00 C ATOM 347 CD2 TRP A 23 -8.697 7.591 -7.049 1.00 0.00 C ATOM 348 NE1 TRP A 23 -7.683 9.529 -7.367 1.00 0.00 N ATOM 349 CE2 TRP A 23 -7.868 8.293 -7.954 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.068 6.273 -7.375 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -7.422 7.709 -9.141 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -8.622 5.683 -8.568 1.00 0.00 C ATOM 353 CH2 TRP A 23 -7.800 6.400 -9.449 1.00 0.00 C ATOM 0 H TRP A 23 -7.898 9.210 -3.519 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.629 7.020 -2.889 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.705 7.601 -4.992 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.169 9.102 -4.263 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.357 10.494 -5.514 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.124 10.278 -7.775 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.700 5.712 -6.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.789 8.265 -9.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.914 4.671 -8.809 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.459 5.941 -10.365 1.00 0.00 H new ATOM 364 N ARG A 24 -7.227 6.373 -5.032 1.00 0.00 N ATOM 365 CA ARG A 24 -6.558 5.238 -5.735 1.00 0.00 C ATOM 366 C ARG A 24 -6.032 4.211 -4.726 1.00 0.00 C ATOM 367 O ARG A 24 -6.202 3.021 -4.900 1.00 0.00 O ATOM 368 CB ARG A 24 -5.387 5.769 -6.561 1.00 0.00 C ATOM 369 CG ARG A 24 -4.759 4.617 -7.348 1.00 0.00 C ATOM 370 CD ARG A 24 -3.632 5.153 -8.231 1.00 0.00 C ATOM 371 NE ARG A 24 -2.338 4.544 -7.814 1.00 0.00 N ATOM 372 CZ ARG A 24 -1.309 4.591 -8.614 1.00 0.00 C ATOM 373 NH1 ARG A 24 -1.425 5.141 -9.792 1.00 0.00 N ATOM 374 NH2 ARG A 24 -0.167 4.082 -8.240 1.00 0.00 N ATOM 0 H ARG A 24 -6.747 7.270 -5.102 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.288 4.755 -6.385 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.731 6.546 -7.244 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.644 6.226 -5.908 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.370 3.864 -6.662 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.515 4.128 -7.963 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.834 4.921 -9.277 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.578 6.239 -8.150 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.257 4.091 -6.904 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.320 5.533 -10.086 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.621 5.179 -10.419 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.079 3.647 -7.322 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.637 4.119 -8.866 1.00 0.00 H new ATOM 388 N GLN A 25 -5.379 4.653 -3.686 1.00 0.00 N ATOM 389 CA GLN A 25 -4.844 3.684 -2.684 1.00 0.00 C ATOM 390 C GLN A 25 -5.958 2.732 -2.236 1.00 0.00 C ATOM 391 O GLN A 25 -5.767 1.534 -2.171 1.00 0.00 O ATOM 392 CB GLN A 25 -4.288 4.442 -1.479 1.00 0.00 C ATOM 393 CG GLN A 25 -3.104 5.309 -1.925 1.00 0.00 C ATOM 394 CD GLN A 25 -2.653 6.190 -0.760 1.00 0.00 C ATOM 395 OE1 GLN A 25 -2.004 7.198 -0.960 1.00 0.00 O ATOM 396 NE2 GLN A 25 -2.973 5.849 0.458 1.00 0.00 N ATOM 0 H GLN A 25 -5.193 5.636 -3.486 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.042 3.102 -3.139 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.065 5.067 -1.038 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.969 3.740 -0.709 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.281 4.677 -2.257 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.392 5.929 -2.774 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.518 5.003 0.624 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.679 6.429 1.244 1.00 0.00 H new ATOM 405 N GLN A 26 -7.123 3.243 -1.937 1.00 0.00 N ATOM 406 CA GLN A 26 -8.241 2.339 -1.537 1.00 0.00 C ATOM 407 C GLN A 26 -8.608 1.462 -2.734 1.00 0.00 C ATOM 408 O GLN A 26 -8.989 0.318 -2.592 1.00 0.00 O ATOM 409 CB GLN A 26 -9.460 3.164 -1.119 1.00 0.00 C ATOM 410 CG GLN A 26 -9.118 3.995 0.119 1.00 0.00 C ATOM 411 CD GLN A 26 -10.324 4.853 0.510 1.00 0.00 C ATOM 412 OE1 GLN A 26 -11.233 5.039 -0.276 1.00 0.00 O ATOM 413 NE2 GLN A 26 -10.373 5.386 1.701 1.00 0.00 N ATOM 0 H GLN A 26 -7.348 4.238 -1.952 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.930 1.721 -0.695 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.766 3.818 -1.935 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.302 2.505 -0.906 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.842 3.339 0.945 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.257 4.631 -0.084 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.611 5.231 2.361 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.173 5.958 1.971 1.00 0.00 H new ATOM 422 N ASN A 27 -8.485 1.998 -3.918 1.00 0.00 N ATOM 423 CA ASN A 27 -8.810 1.210 -5.140 1.00 0.00 C ATOM 424 C ASN A 27 -7.827 0.040 -5.269 1.00 0.00 C ATOM 425 O ASN A 27 -8.221 -1.098 -5.425 1.00 0.00 O ATOM 426 CB ASN A 27 -8.688 2.116 -6.369 1.00 0.00 C ATOM 427 CG ASN A 27 -9.337 1.438 -7.578 1.00 0.00 C ATOM 428 OD1 ASN A 27 -9.384 2.005 -8.652 1.00 0.00 O ATOM 429 ND2 ASN A 27 -9.840 0.241 -7.449 1.00 0.00 N ATOM 0 H ASN A 27 -8.172 2.953 -4.092 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.826 0.823 -5.068 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.170 3.074 -6.175 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.638 2.324 -6.577 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.273 -0.219 -8.250 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.800 -0.234 -6.547 1.00 0.00 H new ATOM 436 N LEU A 28 -6.553 0.317 -5.214 1.00 0.00 N ATOM 437 CA LEU A 28 -5.542 -0.773 -5.333 1.00 0.00 C ATOM 438 C LEU A 28 -5.555 -1.649 -4.076 1.00 0.00 C ATOM 439 O LEU A 28 -5.263 -2.827 -4.130 1.00 0.00 O ATOM 440 CB LEU A 28 -4.148 -0.160 -5.485 1.00 0.00 C ATOM 441 CG LEU A 28 -4.130 0.823 -6.656 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.710 1.367 -6.835 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.561 0.104 -7.936 1.00 0.00 C ATOM 0 H LEU A 28 -6.167 1.253 -5.092 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.786 -1.382 -6.204 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.866 0.353 -4.566 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.412 -0.947 -5.650 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.817 1.644 -6.453 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.692 2.069 -7.669 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.399 1.878 -5.924 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.027 0.542 -7.040 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.548 0.806 -8.770 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.874 -0.717 -8.141 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.569 -0.290 -7.810 1.00 0.00 H new ATOM 455 N ARG A 29 -5.862 -1.083 -2.941 1.00 0.00 N ATOM 456 CA ARG A 29 -5.872 -1.892 -1.689 1.00 0.00 C ATOM 457 C ARG A 29 -7.120 -2.779 -1.629 1.00 0.00 C ATOM 458 O ARG A 29 -7.046 -3.933 -1.257 1.00 0.00 O ATOM 459 CB ARG A 29 -5.840 -0.955 -0.479 1.00 0.00 C ATOM 460 CG ARG A 29 -4.430 -0.378 -0.326 1.00 0.00 C ATOM 461 CD ARG A 29 -4.388 0.564 0.879 1.00 0.00 C ATOM 462 NE ARG A 29 -5.310 1.708 0.641 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.652 2.491 1.627 1.00 0.00 C ATOM 464 NH1 ARG A 29 -5.186 2.273 2.828 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.461 3.491 1.413 1.00 0.00 N ATOM 0 H ARG A 29 -6.105 -0.099 -2.826 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.992 -2.536 -1.678 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.563 -0.150 -0.608 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.124 -1.497 0.423 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.709 -1.184 -0.195 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.146 0.160 -1.231 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.679 0.030 1.783 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.372 0.927 1.036 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.675 1.880 -0.296 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.554 1.490 2.996 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.454 2.886 3.598 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.826 3.660 0.476 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.729 4.104 2.183 1.00 0.00 H new ATOM 479 N ARG A 30 -8.264 -2.264 -1.990 1.00 0.00 N ATOM 480 CA ARG A 30 -9.493 -3.109 -1.943 1.00 0.00 C ATOM 481 C ARG A 30 -9.336 -4.272 -2.925 1.00 0.00 C ATOM 482 O ARG A 30 -9.631 -5.408 -2.610 1.00 0.00 O ATOM 483 CB ARG A 30 -10.717 -2.271 -2.317 1.00 0.00 C ATOM 484 CG ARG A 30 -11.987 -2.995 -1.866 1.00 0.00 C ATOM 485 CD ARG A 30 -12.515 -2.353 -0.581 1.00 0.00 C ATOM 486 NE ARG A 30 -11.408 -2.256 0.412 1.00 0.00 N ATOM 487 CZ ARG A 30 -11.527 -1.471 1.448 1.00 0.00 C ATOM 488 NH1 ARG A 30 -12.612 -0.765 1.612 1.00 0.00 N ATOM 489 NH2 ARG A 30 -10.558 -1.392 2.318 1.00 0.00 N ATOM 0 H ARG A 30 -8.401 -1.306 -2.312 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.632 -3.498 -0.934 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.658 -1.290 -1.845 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.743 -2.106 -3.394 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -12.744 -2.943 -2.648 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.775 -4.051 -1.697 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.916 -1.362 -0.794 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.333 -2.947 -0.174 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.557 -2.803 0.282 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.368 -0.826 0.930 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.704 -0.152 2.422 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.710 -1.943 2.188 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.649 -0.779 3.128 1.00 0.00 H new ATOM 503 N GLU A 31 -8.862 -3.999 -4.111 1.00 0.00 N ATOM 504 CA GLU A 31 -8.668 -5.091 -5.106 1.00 0.00 C ATOM 505 C GLU A 31 -7.608 -6.061 -4.581 1.00 0.00 C ATOM 506 O GLU A 31 -7.458 -7.161 -5.073 1.00 0.00 O ATOM 507 CB GLU A 31 -8.183 -4.494 -6.431 1.00 0.00 C ATOM 508 CG GLU A 31 -9.264 -3.589 -7.020 1.00 0.00 C ATOM 509 CD GLU A 31 -10.486 -4.433 -7.394 1.00 0.00 C ATOM 510 OE1 GLU A 31 -10.338 -5.640 -7.497 1.00 0.00 O ATOM 511 OE2 GLU A 31 -11.547 -3.858 -7.569 1.00 0.00 O ATOM 0 H GLU A 31 -8.601 -3.067 -4.433 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.611 -5.615 -5.263 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.268 -3.924 -6.270 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.942 -5.292 -7.133 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.545 -2.822 -6.298 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.882 -3.073 -7.901 1.00 0.00 H new ATOM 518 N ARG A 32 -6.857 -5.649 -3.594 1.00 0.00 N ATOM 519 CA ARG A 32 -5.791 -6.532 -3.043 1.00 0.00 C ATOM 520 C ARG A 32 -6.344 -7.400 -1.908 1.00 0.00 C ATOM 521 O ARG A 32 -5.803 -8.442 -1.598 1.00 0.00 O ATOM 522 CB ARG A 32 -4.649 -5.665 -2.512 1.00 0.00 C ATOM 523 CG ARG A 32 -3.399 -6.527 -2.325 1.00 0.00 C ATOM 524 CD ARG A 32 -2.692 -6.697 -3.669 1.00 0.00 C ATOM 525 NE ARG A 32 -2.323 -8.129 -3.858 1.00 0.00 N ATOM 526 CZ ARG A 32 -1.681 -8.767 -2.918 1.00 0.00 C ATOM 527 NH1 ARG A 32 -1.352 -8.148 -1.817 1.00 0.00 N ATOM 528 NH2 ARG A 32 -1.366 -10.022 -3.081 1.00 0.00 N ATOM 0 H ARG A 32 -6.937 -4.736 -3.145 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.427 -7.186 -3.835 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.442 -4.851 -3.207 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.935 -5.209 -1.564 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.727 -6.060 -1.605 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.673 -7.501 -1.920 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.343 -6.368 -4.479 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.799 -6.073 -3.704 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.572 -8.610 -4.722 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.597 -7.166 -1.691 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.850 -8.647 -1.082 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.621 -10.504 -3.943 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.864 -10.521 -2.347 1.00 0.00 H new ATOM 542 N GLY A 33 -7.413 -6.988 -1.282 1.00 0.00 N ATOM 543 CA GLY A 33 -7.979 -7.804 -0.169 1.00 0.00 C ATOM 544 C GLY A 33 -7.406 -7.331 1.170 1.00 0.00 C ATOM 545 O GLY A 33 -7.687 -7.896 2.209 1.00 0.00 O ATOM 0 H GLY A 33 -7.917 -6.126 -1.491 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.066 -7.718 -0.160 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.744 -8.857 -0.323 1.00 0.00 H new