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 173:sc= 0 (180deg=-0.0285) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0519 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -3.43! C(o=-3.4!,f=-4!) USER MOD Single : A 25 GLN : amide:sc= -0.457 K(o=-0.46,f=-2.5) USER MOD Single : A 26 GLN : amide:sc= -3.87! C(o=-3.9!,f=-9.6!) USER MOD Single : A 27 ASN : amide:sc= -0.133 K(o=-0.13,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 3.479 -3.589 8.098 1.00 0.00 N ATOM 33 CA ASP A 3 4.561 -2.972 7.283 1.00 0.00 C ATOM 34 C ASP A 3 5.398 -4.082 6.647 1.00 0.00 C ATOM 35 O ASP A 3 5.912 -3.939 5.557 1.00 0.00 O ATOM 36 CB ASP A 3 5.449 -2.106 8.180 1.00 0.00 C ATOM 37 CG ASP A 3 6.146 -2.991 9.214 1.00 0.00 C ATOM 38 OD1 ASP A 3 5.656 -4.082 9.457 1.00 0.00 O ATOM 39 OD2 ASP A 3 7.157 -2.564 9.747 1.00 0.00 O ATOM 0 HA ASP A 3 4.125 -2.347 6.503 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.190 -1.580 7.578 1.00 0.00 H new ATOM 0 HB3 ASP A 3 4.848 -1.347 8.681 1.00 0.00 H new ATOM 44 N GLU A 4 5.528 -5.192 7.321 1.00 0.00 N ATOM 45 CA GLU A 4 6.318 -6.320 6.750 1.00 0.00 C ATOM 46 C GLU A 4 5.578 -6.879 5.536 1.00 0.00 C ATOM 47 O GLU A 4 6.140 -7.042 4.472 1.00 0.00 O ATOM 48 CB GLU A 4 6.475 -7.418 7.803 1.00 0.00 C ATOM 49 CG GLU A 4 7.590 -8.377 7.379 1.00 0.00 C ATOM 50 CD GLU A 4 8.944 -7.679 7.514 1.00 0.00 C ATOM 51 OE1 GLU A 4 9.528 -7.764 8.581 1.00 0.00 O ATOM 52 OE2 GLU A 4 9.372 -7.070 6.548 1.00 0.00 O ATOM 0 H GLU A 4 5.122 -5.367 8.240 1.00 0.00 H new ATOM 0 HA GLU A 4 7.304 -5.966 6.450 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.709 -6.977 8.772 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.538 -7.962 7.919 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.568 -9.273 7.999 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.436 -8.698 6.349 1.00 0.00 H new ATOM 59 N ASP A 5 4.315 -7.170 5.688 1.00 0.00 N ATOM 60 CA ASP A 5 3.534 -7.721 4.547 1.00 0.00 C ATOM 61 C ASP A 5 3.238 -6.599 3.551 1.00 0.00 C ATOM 62 O ASP A 5 3.422 -6.746 2.359 1.00 0.00 O ATOM 63 CB ASP A 5 2.216 -8.303 5.065 1.00 0.00 C ATOM 64 CG ASP A 5 2.503 -9.282 6.204 1.00 0.00 C ATOM 65 OD1 ASP A 5 3.555 -9.900 6.179 1.00 0.00 O ATOM 66 OD2 ASP A 5 1.664 -9.398 7.084 1.00 0.00 O ATOM 0 H ASP A 5 3.791 -7.049 6.555 1.00 0.00 H new ATOM 0 HA ASP A 5 4.108 -8.506 4.055 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.565 -7.502 5.415 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.689 -8.812 4.258 1.00 0.00 H new ATOM 71 N PHE A 6 2.779 -5.477 4.032 1.00 0.00 N ATOM 72 CA PHE A 6 2.471 -4.339 3.121 1.00 0.00 C ATOM 73 C PHE A 6 3.684 -4.039 2.237 1.00 0.00 C ATOM 74 O PHE A 6 3.612 -4.098 1.026 1.00 0.00 O ATOM 75 CB PHE A 6 2.137 -3.101 3.955 1.00 0.00 C ATOM 76 CG PHE A 6 1.854 -1.935 3.038 1.00 0.00 C ATOM 77 CD1 PHE A 6 2.913 -1.200 2.491 1.00 0.00 C ATOM 78 CD2 PHE A 6 0.533 -1.588 2.735 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.650 -0.120 1.641 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.269 -0.507 1.885 1.00 0.00 C ATOM 81 CZ PHE A 6 1.328 0.227 1.339 1.00 0.00 C ATOM 0 H PHE A 6 2.603 -5.299 5.021 1.00 0.00 H new ATOM 0 HA PHE A 6 1.621 -4.602 2.491 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.271 -3.298 4.587 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.968 -2.862 4.619 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.933 -1.467 2.725 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.284 -2.154 3.157 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.467 0.446 1.218 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.751 -0.240 1.651 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.125 1.062 0.684 1.00 0.00 H new ATOM 91 N ARG A 7 4.796 -3.711 2.834 1.00 0.00 N ATOM 92 CA ARG A 7 6.009 -3.384 2.032 1.00 0.00 C ATOM 93 C ARG A 7 6.271 -4.490 1.005 1.00 0.00 C ATOM 94 O ARG A 7 6.707 -4.232 -0.100 1.00 0.00 O ATOM 95 CB ARG A 7 7.214 -3.258 2.968 1.00 0.00 C ATOM 96 CG ARG A 7 8.435 -2.791 2.172 1.00 0.00 C ATOM 97 CD ARG A 7 9.638 -2.671 3.108 1.00 0.00 C ATOM 98 NE ARG A 7 10.344 -1.386 2.842 1.00 0.00 N ATOM 99 CZ ARG A 7 10.694 -1.069 1.626 1.00 0.00 C ATOM 100 NH1 ARG A 7 10.423 -1.876 0.637 1.00 0.00 N ATOM 101 NH2 ARG A 7 11.316 0.055 1.399 1.00 0.00 N ATOM 0 H ARG A 7 4.918 -3.655 3.845 1.00 0.00 H new ATOM 0 HA ARG A 7 5.851 -2.442 1.507 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.995 -2.549 3.766 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.421 -4.217 3.442 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.653 -3.498 1.371 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.230 -1.830 1.701 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.310 -2.711 4.147 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.317 -3.510 2.956 1.00 0.00 H new ATOM 0 HE ARG A 7 10.554 -0.752 3.613 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.937 -2.755 0.815 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.697 -1.628 -0.314 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.528 0.685 2.172 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.590 0.303 0.448 1.00 0.00 H new ATOM 115 N ALA A 8 6.022 -5.719 1.363 1.00 0.00 N ATOM 116 CA ALA A 8 6.253 -6.839 0.407 1.00 0.00 C ATOM 117 C ALA A 8 5.241 -6.775 -0.742 1.00 0.00 C ATOM 118 O ALA A 8 5.502 -7.239 -1.834 1.00 0.00 O ATOM 119 CB ALA A 8 6.084 -8.169 1.145 1.00 0.00 C ATOM 0 H ALA A 8 5.668 -5.997 2.278 1.00 0.00 H new ATOM 0 HA ALA A 8 7.261 -6.756 0.000 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.251 -8.993 0.452 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.806 -8.227 1.960 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.074 -8.235 1.550 1.00 0.00 H new ATOM 125 N VAL A 9 4.081 -6.228 -0.501 1.00 0.00 N ATOM 126 CA VAL A 9 3.050 -6.164 -1.580 1.00 0.00 C ATOM 127 C VAL A 9 3.447 -5.160 -2.669 1.00 0.00 C ATOM 128 O VAL A 9 3.360 -5.452 -3.845 1.00 0.00 O ATOM 129 CB VAL A 9 1.708 -5.743 -0.977 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.694 -5.525 -2.101 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.202 -6.845 -0.042 1.00 0.00 C ATOM 0 H VAL A 9 3.801 -5.823 0.393 1.00 0.00 H new ATOM 0 HA VAL A 9 2.970 -7.152 -2.033 1.00 0.00 H new ATOM 0 HB VAL A 9 1.834 -4.818 -0.414 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.263 -5.225 -1.674 1.00 0.00 H new ATOM 0 HG12 VAL A 9 1.054 -4.743 -2.770 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.567 -6.451 -2.661 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.246 -6.547 0.388 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.074 -7.769 -0.605 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.926 -7.005 0.757 1.00 0.00 H new ATOM 161 N GLY A 11 6.457 -3.256 -2.426 1.00 0.00 N ATOM 162 CA GLY A 11 7.942 -3.155 -2.475 1.00 0.00 C ATOM 163 C GLY A 11 8.387 -1.804 -1.912 1.00 0.00 C ATOM 164 O GLY A 11 9.525 -1.404 -2.063 1.00 0.00 O ATOM 0 HA2 GLY A 11 8.390 -3.965 -1.899 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.290 -3.264 -3.502 1.00 0.00 H new ATOM 168 N MET A 12 7.504 -1.098 -1.262 1.00 0.00 N ATOM 169 CA MET A 12 7.883 0.224 -0.691 1.00 0.00 C ATOM 170 C MET A 12 7.119 0.451 0.616 1.00 0.00 C ATOM 171 O MET A 12 6.139 -0.210 0.896 1.00 0.00 O ATOM 172 CB MET A 12 7.535 1.333 -1.687 1.00 0.00 C ATOM 173 CG MET A 12 6.061 1.223 -2.079 1.00 0.00 C ATOM 174 SD MET A 12 5.633 2.574 -3.206 1.00 0.00 S ATOM 175 CE MET A 12 6.208 1.789 -4.731 1.00 0.00 C ATOM 0 H MET A 12 6.537 -1.379 -1.102 1.00 0.00 H new ATOM 0 HA MET A 12 8.955 0.240 -0.494 1.00 0.00 H new ATOM 0 HB2 MET A 12 7.733 2.309 -1.244 1.00 0.00 H new ATOM 0 HB3 MET A 12 8.165 1.252 -2.573 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.872 0.262 -2.558 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.433 1.265 -1.189 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.926 2.404 -5.586 1.00 0.00 H new ATOM 0 HE2 MET A 12 7.293 1.686 -4.700 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.752 0.804 -4.827 1.00 0.00 H new ATOM 185 N THR A 13 7.561 1.382 1.417 1.00 0.00 N ATOM 186 CA THR A 13 6.865 1.647 2.708 1.00 0.00 C ATOM 187 C THR A 13 5.583 2.441 2.446 1.00 0.00 C ATOM 188 O THR A 13 5.444 3.093 1.432 1.00 0.00 O ATOM 189 CB THR A 13 7.783 2.461 3.623 1.00 0.00 C ATOM 190 OG1 THR A 13 8.449 3.454 2.856 1.00 0.00 O ATOM 191 CG2 THR A 13 8.815 1.537 4.272 1.00 0.00 C ATOM 0 H THR A 13 8.374 1.970 1.233 1.00 0.00 H new ATOM 0 HA THR A 13 6.616 0.699 3.185 1.00 0.00 H new ATOM 0 HB THR A 13 7.189 2.938 4.402 1.00 0.00 H new ATOM 0 HG1 THR A 13 9.037 3.978 3.439 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.467 2.120 4.923 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.303 0.775 4.860 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.412 1.057 3.497 1.00 0.00 H new ATOM 199 N ARG A 14 4.648 2.392 3.356 1.00 0.00 N ATOM 200 CA ARG A 14 3.378 3.147 3.158 1.00 0.00 C ATOM 201 C ARG A 14 3.697 4.620 2.885 1.00 0.00 C ATOM 202 O ARG A 14 2.944 5.314 2.233 1.00 0.00 O ATOM 203 CB ARG A 14 2.513 3.037 4.417 1.00 0.00 C ATOM 204 CG ARG A 14 2.074 1.583 4.615 1.00 0.00 C ATOM 205 CD ARG A 14 1.080 1.507 5.780 1.00 0.00 C ATOM 206 NE ARG A 14 0.857 0.077 6.136 1.00 0.00 N ATOM 207 CZ ARG A 14 0.259 -0.242 7.254 1.00 0.00 C ATOM 208 NH1 ARG A 14 -0.124 0.692 8.083 1.00 0.00 N ATOM 209 NH2 ARG A 14 0.038 -1.496 7.541 1.00 0.00 N ATOM 0 H ARG A 14 4.708 1.863 4.226 1.00 0.00 H new ATOM 0 HA ARG A 14 2.837 2.728 2.310 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.074 3.379 5.287 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.639 3.682 4.327 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.613 1.203 3.703 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.941 0.954 4.820 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.466 2.053 6.641 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.137 1.977 5.501 1.00 0.00 H new ATOM 0 HE ARG A 14 1.173 -0.658 5.503 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.043 1.673 7.859 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.590 0.440 8.955 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.332 -2.227 6.893 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.429 -1.745 8.413 1.00 0.00 H new ATOM 223 N SER A 15 4.807 5.102 3.375 1.00 0.00 N ATOM 224 CA SER A 15 5.151 6.536 3.152 1.00 0.00 C ATOM 225 C SER A 15 5.155 6.818 1.649 1.00 0.00 C ATOM 226 O SER A 15 4.583 7.784 1.185 1.00 0.00 O ATOM 227 CB SER A 15 6.534 6.835 3.733 1.00 0.00 C ATOM 228 OG SER A 15 6.764 8.237 3.697 1.00 0.00 O ATOM 0 H SER A 15 5.487 4.569 3.917 1.00 0.00 H new ATOM 0 HA SER A 15 4.414 7.170 3.646 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.597 6.470 4.758 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.302 6.314 3.161 1.00 0.00 H new ATOM 0 HG SER A 15 7.649 8.433 4.070 1.00 0.00 H new ATOM 234 N ALA A 16 5.789 5.972 0.885 1.00 0.00 N ATOM 235 CA ALA A 16 5.835 6.190 -0.588 1.00 0.00 C ATOM 236 C ALA A 16 4.473 5.837 -1.186 1.00 0.00 C ATOM 237 O ALA A 16 3.929 6.565 -1.991 1.00 0.00 O ATOM 238 CB ALA A 16 6.910 5.293 -1.202 1.00 0.00 C ATOM 0 H ALA A 16 6.277 5.140 1.217 1.00 0.00 H new ATOM 0 HA ALA A 16 6.071 7.233 -0.800 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.944 5.452 -2.280 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.879 5.538 -0.768 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.674 4.249 -0.996 1.00 0.00 H new ATOM 244 N PHE A 17 3.914 4.723 -0.793 1.00 0.00 N ATOM 245 CA PHE A 17 2.588 4.320 -1.341 1.00 0.00 C ATOM 246 C PHE A 17 1.570 5.426 -1.058 1.00 0.00 C ATOM 247 O PHE A 17 0.712 5.716 -1.866 1.00 0.00 O ATOM 248 CB PHE A 17 2.133 3.020 -0.673 1.00 0.00 C ATOM 249 CG PHE A 17 0.992 2.423 -1.463 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.240 1.811 -2.698 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.314 2.477 -0.959 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.183 1.257 -3.430 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.370 1.923 -1.691 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.122 1.312 -2.926 1.00 0.00 C ATOM 0 H PHE A 17 4.319 4.076 -0.117 1.00 0.00 H new ATOM 0 HA PHE A 17 2.667 4.163 -2.417 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.963 2.315 -0.622 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.817 3.216 0.352 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.247 1.766 -3.086 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.506 2.946 -0.005 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.374 0.787 -4.383 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.377 1.967 -1.303 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.937 0.883 -3.490 1.00 0.00 H new ATOM 264 N ALA A 18 1.662 6.050 0.086 1.00 0.00 N ATOM 265 CA ALA A 18 0.701 7.138 0.418 1.00 0.00 C ATOM 266 C ALA A 18 0.758 8.212 -0.671 1.00 0.00 C ATOM 267 O ALA A 18 -0.081 9.089 -0.737 1.00 0.00 O ATOM 268 CB ALA A 18 1.082 7.758 1.764 1.00 0.00 C ATOM 0 H ALA A 18 2.360 5.853 0.803 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.308 6.730 0.477 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.380 8.555 2.009 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.048 6.993 2.540 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.090 8.168 1.703 1.00 0.00 H new ATOM 274 N ASN A 19 1.748 8.154 -1.520 1.00 0.00 N ATOM 275 CA ASN A 19 1.871 9.172 -2.602 1.00 0.00 C ATOM 276 C ASN A 19 0.675 9.076 -3.559 1.00 0.00 C ATOM 277 O ASN A 19 0.269 10.054 -4.155 1.00 0.00 O ATOM 278 CB ASN A 19 3.163 8.920 -3.384 1.00 0.00 C ATOM 279 CG ASN A 19 4.365 9.112 -2.458 1.00 0.00 C ATOM 280 OD1 ASN A 19 4.266 9.772 -1.444 1.00 0.00 O ATOM 281 ND2 ASN A 19 5.506 8.560 -2.768 1.00 0.00 N ATOM 0 H ASN A 19 2.479 7.443 -1.511 1.00 0.00 H new ATOM 0 HA ASN A 19 1.891 10.166 -2.156 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.162 7.909 -3.792 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.229 9.605 -4.229 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.314 8.683 -2.158 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.589 8.005 -3.620 1.00 0.00 H new ATOM 288 N LEU A 20 0.116 7.906 -3.719 1.00 0.00 N ATOM 289 CA LEU A 20 -1.049 7.747 -4.645 1.00 0.00 C ATOM 290 C LEU A 20 -2.299 8.385 -4.029 1.00 0.00 C ATOM 291 O LEU A 20 -2.429 8.463 -2.825 1.00 0.00 O ATOM 292 CB LEU A 20 -1.311 6.256 -4.871 1.00 0.00 C ATOM 293 CG LEU A 20 -0.005 5.551 -5.240 1.00 0.00 C ATOM 294 CD1 LEU A 20 -0.275 4.058 -5.433 1.00 0.00 C ATOM 295 CD2 LEU A 20 0.544 6.141 -6.541 1.00 0.00 C ATOM 0 H LEU A 20 0.414 7.051 -3.249 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.823 8.237 -5.592 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.733 5.811 -3.970 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.044 6.123 -5.666 1.00 0.00 H new ATOM 0 HG LEU A 20 0.724 5.692 -4.442 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.654 3.551 -5.696 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.668 3.637 -4.508 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.003 3.920 -6.233 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.475 5.639 -6.804 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.183 5.999 -7.340 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.732 7.206 -6.407 1.00 0.00 H new ATOM 307 N PRO A 21 -3.219 8.832 -4.848 1.00 0.00 N ATOM 308 CA PRO A 21 -4.483 9.461 -4.368 1.00 0.00 C ATOM 309 C PRO A 21 -5.115 8.678 -3.211 1.00 0.00 C ATOM 310 O PRO A 21 -5.201 7.466 -3.240 1.00 0.00 O ATOM 311 CB PRO A 21 -5.377 9.442 -5.607 1.00 0.00 C ATOM 312 CG PRO A 21 -4.427 9.586 -6.747 1.00 0.00 C ATOM 313 CD PRO A 21 -3.172 8.804 -6.344 1.00 0.00 C ATOM 0 HA PRO A 21 -4.324 10.462 -3.967 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.943 8.513 -5.675 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.102 10.256 -5.587 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.857 9.189 -7.667 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -4.193 10.634 -6.931 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.192 7.784 -6.729 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -2.265 9.272 -6.727 1.00 0.00 H new ATOM 321 N LEU A 22 -5.540 9.368 -2.191 1.00 0.00 N ATOM 322 CA LEU A 22 -6.140 8.687 -1.005 1.00 0.00 C ATOM 323 C LEU A 22 -7.231 7.699 -1.437 1.00 0.00 C ATOM 324 O LEU A 22 -7.290 6.584 -0.959 1.00 0.00 O ATOM 325 CB LEU A 22 -6.751 9.744 -0.081 1.00 0.00 C ATOM 326 CG LEU A 22 -7.289 9.075 1.184 1.00 0.00 C ATOM 327 CD1 LEU A 22 -6.129 8.472 1.979 1.00 0.00 C ATOM 328 CD2 LEU A 22 -8.004 10.120 2.043 1.00 0.00 C ATOM 0 H LEU A 22 -5.498 10.385 -2.125 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.359 8.133 -0.484 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.000 10.489 0.182 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.555 10.270 -0.596 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.988 8.285 0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.514 7.996 2.880 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.616 7.730 1.367 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.429 9.260 2.256 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.389 9.647 2.946 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.302 10.908 2.317 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.831 10.551 1.478 1.00 0.00 H new ATOM 340 N TRP A 23 -8.104 8.100 -2.318 1.00 0.00 N ATOM 341 CA TRP A 23 -9.196 7.183 -2.757 1.00 0.00 C ATOM 342 C TRP A 23 -8.627 6.033 -3.597 1.00 0.00 C ATOM 343 O TRP A 23 -9.041 4.897 -3.470 1.00 0.00 O ATOM 344 CB TRP A 23 -10.211 7.968 -3.590 1.00 0.00 C ATOM 345 CG TRP A 23 -9.594 8.356 -4.894 1.00 0.00 C ATOM 346 CD1 TRP A 23 -9.025 9.554 -5.159 1.00 0.00 C ATOM 347 CD2 TRP A 23 -9.474 7.567 -6.114 1.00 0.00 C ATOM 348 NE1 TRP A 23 -8.562 9.551 -6.463 1.00 0.00 N ATOM 349 CE2 TRP A 23 -8.816 8.348 -7.092 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.868 6.262 -6.460 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -8.558 7.853 -8.371 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -9.611 5.760 -7.747 1.00 0.00 C ATOM 353 CH2 TRP A 23 -8.957 6.554 -8.700 1.00 0.00 C ATOM 0 H TRP A 23 -8.110 9.022 -2.754 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.682 6.765 -1.875 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -11.101 7.363 -3.763 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.531 8.858 -3.048 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.945 10.378 -4.466 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -8.091 10.340 -6.905 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.371 5.642 -5.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.054 8.469 -9.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.919 4.757 -8.004 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.762 6.162 -9.687 1.00 0.00 H new ATOM 364 N ARG A 24 -7.695 6.317 -4.464 1.00 0.00 N ATOM 365 CA ARG A 24 -7.116 5.241 -5.321 1.00 0.00 C ATOM 366 C ARG A 24 -6.449 4.163 -4.461 1.00 0.00 C ATOM 367 O ARG A 24 -6.569 2.984 -4.732 1.00 0.00 O ATOM 368 CB ARG A 24 -6.072 5.844 -6.261 1.00 0.00 C ATOM 369 CG ARG A 24 -5.537 4.752 -7.190 1.00 0.00 C ATOM 370 CD ARG A 24 -4.554 5.364 -8.187 1.00 0.00 C ATOM 371 NE ARG A 24 -3.181 4.855 -7.912 1.00 0.00 N ATOM 372 CZ ARG A 24 -2.256 4.953 -8.827 1.00 0.00 C ATOM 373 NH1 ARG A 24 -2.543 5.466 -9.991 1.00 0.00 N ATOM 374 NH2 ARG A 24 -1.046 4.529 -8.580 1.00 0.00 N ATOM 0 H ARG A 24 -7.308 7.248 -4.617 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.923 4.786 -5.896 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.515 6.650 -6.846 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.256 6.280 -5.685 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.043 3.975 -6.607 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.361 4.277 -7.722 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.849 5.112 -9.206 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.572 6.451 -8.110 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.965 4.431 -7.010 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.490 5.790 -10.186 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.820 5.543 -10.707 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.824 4.121 -7.672 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.323 4.606 -9.295 1.00 0.00 H new ATOM 388 N GLN A 25 -5.735 4.548 -3.439 1.00 0.00 N ATOM 389 CA GLN A 25 -5.058 3.529 -2.583 1.00 0.00 C ATOM 390 C GLN A 25 -6.064 2.457 -2.156 1.00 0.00 C ATOM 391 O GLN A 25 -5.768 1.279 -2.171 1.00 0.00 O ATOM 392 CB GLN A 25 -4.457 4.205 -1.352 1.00 0.00 C ATOM 393 CG GLN A 25 -3.344 5.165 -1.789 1.00 0.00 C ATOM 394 CD GLN A 25 -2.883 5.990 -0.586 1.00 0.00 C ATOM 395 OE1 GLN A 25 -3.068 5.590 0.547 1.00 0.00 O ATOM 396 NE2 GLN A 25 -2.289 7.133 -0.787 1.00 0.00 N ATOM 0 H GLN A 25 -5.591 5.518 -3.159 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.259 3.056 -3.153 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.230 4.750 -0.809 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.058 3.454 -0.670 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.506 4.604 -2.202 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.706 5.824 -2.578 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.135 7.467 -1.738 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.979 7.693 0.007 1.00 0.00 H new ATOM 405 N GLN A 26 -7.256 2.844 -1.785 1.00 0.00 N ATOM 406 CA GLN A 26 -8.271 1.822 -1.393 1.00 0.00 C ATOM 407 C GLN A 26 -8.569 0.943 -2.608 1.00 0.00 C ATOM 408 O GLN A 26 -8.741 -0.254 -2.501 1.00 0.00 O ATOM 409 CB GLN A 26 -9.559 2.510 -0.936 1.00 0.00 C ATOM 410 CG GLN A 26 -9.291 3.307 0.342 1.00 0.00 C ATOM 411 CD GLN A 26 -9.109 2.344 1.519 1.00 0.00 C ATOM 412 OE1 GLN A 26 -8.054 1.766 1.688 1.00 0.00 O ATOM 413 NE2 GLN A 26 -10.100 2.149 2.346 1.00 0.00 N ATOM 0 H GLN A 26 -7.569 3.814 -1.736 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.885 1.217 -0.573 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.927 3.173 -1.719 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.336 1.767 -0.757 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.398 3.921 0.220 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -10.120 3.986 0.540 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.986 2.634 2.204 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.989 1.511 3.134 1.00 0.00 H new ATOM 422 N ASN A 27 -8.620 1.537 -3.769 1.00 0.00 N ATOM 423 CA ASN A 27 -8.893 0.754 -5.006 1.00 0.00 C ATOM 424 C ASN A 27 -7.786 -0.289 -5.203 1.00 0.00 C ATOM 425 O ASN A 27 -8.051 -1.456 -5.411 1.00 0.00 O ATOM 426 CB ASN A 27 -8.916 1.705 -6.206 1.00 0.00 C ATOM 427 CG ASN A 27 -9.480 0.979 -7.431 1.00 0.00 C ATOM 428 OD1 ASN A 27 -9.739 -0.207 -7.380 1.00 0.00 O ATOM 429 ND2 ASN A 27 -9.685 1.646 -8.533 1.00 0.00 N ATOM 0 H ASN A 27 -8.483 2.537 -3.914 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.855 0.249 -4.918 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.525 2.579 -5.977 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.909 2.065 -6.416 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.063 1.172 -9.353 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.467 2.642 -8.575 1.00 0.00 H new ATOM 436 N LEU A 28 -6.551 0.128 -5.146 1.00 0.00 N ATOM 437 CA LEU A 28 -5.425 -0.834 -5.326 1.00 0.00 C ATOM 438 C LEU A 28 -5.275 -1.714 -4.080 1.00 0.00 C ATOM 439 O LEU A 28 -4.857 -2.851 -4.163 1.00 0.00 O ATOM 440 CB LEU A 28 -4.121 -0.059 -5.533 1.00 0.00 C ATOM 441 CG LEU A 28 -4.279 0.939 -6.680 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.925 1.594 -6.966 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.763 0.206 -7.933 1.00 0.00 C ATOM 0 H LEU A 28 -6.272 1.095 -4.982 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.637 -1.460 -6.193 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.853 0.467 -4.617 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.308 -0.751 -5.753 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.007 1.702 -6.403 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.031 2.307 -7.783 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.577 2.114 -6.074 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.202 0.828 -7.245 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.875 0.918 -8.750 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.035 -0.556 -8.213 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.724 -0.267 -7.729 1.00 0.00 H new ATOM 455 N ARG A 29 -5.586 -1.193 -2.924 1.00 0.00 N ATOM 456 CA ARG A 29 -5.445 -2.009 -1.684 1.00 0.00 C ATOM 457 C ARG A 29 -6.629 -2.969 -1.533 1.00 0.00 C ATOM 458 O ARG A 29 -6.451 -4.138 -1.252 1.00 0.00 O ATOM 459 CB ARG A 29 -5.373 -1.078 -0.472 1.00 0.00 C ATOM 460 CG ARG A 29 -4.013 -0.374 -0.457 1.00 0.00 C ATOM 461 CD ARG A 29 -3.943 0.589 0.730 1.00 0.00 C ATOM 462 NE ARG A 29 -4.989 1.637 0.574 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.303 2.405 1.582 1.00 0.00 C ATOM 464 NH1 ARG A 29 -4.703 2.256 2.731 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.220 3.322 1.438 1.00 0.00 N ATOM 0 H ARG A 29 -5.930 -0.243 -2.785 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.531 -2.599 -1.750 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.176 -0.342 -0.515 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.511 -1.647 0.447 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.212 -1.110 -0.388 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.865 0.171 -1.389 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.092 0.046 1.663 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.956 1.049 0.783 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.461 1.755 -0.322 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.987 1.538 2.843 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.950 2.857 3.517 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.689 3.437 0.540 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.468 3.924 2.224 1.00 0.00 H new ATOM 479 N ARG A 30 -7.834 -2.503 -1.714 1.00 0.00 N ATOM 480 CA ARG A 30 -9.001 -3.422 -1.589 1.00 0.00 C ATOM 481 C ARG A 30 -8.911 -4.493 -2.679 1.00 0.00 C ATOM 482 O ARG A 30 -9.263 -5.637 -2.470 1.00 0.00 O ATOM 483 CB ARG A 30 -10.306 -2.636 -1.738 1.00 0.00 C ATOM 484 CG ARG A 30 -11.493 -3.556 -1.447 1.00 0.00 C ATOM 485 CD ARG A 30 -12.784 -2.739 -1.428 1.00 0.00 C ATOM 486 NE ARG A 30 -12.764 -1.810 -0.264 1.00 0.00 N ATOM 487 CZ ARG A 30 -13.607 -0.815 -0.205 1.00 0.00 C ATOM 488 NH1 ARG A 30 -14.465 -0.628 -1.170 1.00 0.00 N ATOM 489 NH2 ARG A 30 -13.590 -0.006 0.818 1.00 0.00 N ATOM 0 H ARG A 30 -8.060 -1.535 -1.941 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.989 -3.895 -0.607 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.313 -1.789 -1.052 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.385 -2.231 -2.747 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.556 -4.336 -2.206 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.353 -4.055 -0.488 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.884 -2.175 -2.356 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.646 -3.402 -1.363 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.090 -1.952 0.489 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.477 -1.259 -1.971 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -15.123 0.150 -1.123 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.918 -0.151 1.572 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -14.249 0.772 0.864 1.00 0.00 H new ATOM 503 N GLU A 31 -8.430 -4.134 -3.838 1.00 0.00 N ATOM 504 CA GLU A 31 -8.300 -5.135 -4.934 1.00 0.00 C ATOM 505 C GLU A 31 -7.388 -6.271 -4.466 1.00 0.00 C ATOM 506 O GLU A 31 -7.448 -7.377 -4.966 1.00 0.00 O ATOM 507 CB GLU A 31 -7.672 -4.468 -6.162 1.00 0.00 C ATOM 508 CG GLU A 31 -7.701 -5.433 -7.348 1.00 0.00 C ATOM 509 CD GLU A 31 -6.978 -4.797 -8.538 1.00 0.00 C ATOM 510 OE1 GLU A 31 -6.484 -3.691 -8.384 1.00 0.00 O ATOM 511 OE2 GLU A 31 -6.931 -5.426 -9.583 1.00 0.00 O ATOM 0 H GLU A 31 -8.121 -3.191 -4.073 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.284 -5.526 -5.191 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.216 -3.556 -6.410 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.645 -4.177 -5.943 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.222 -6.374 -7.077 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.731 -5.666 -7.616 1.00 0.00 H new ATOM 518 N ARG A 32 -6.531 -5.998 -3.521 1.00 0.00 N ATOM 519 CA ARG A 32 -5.590 -7.047 -3.033 1.00 0.00 C ATOM 520 C ARG A 32 -5.999 -7.528 -1.636 1.00 0.00 C ATOM 521 O ARG A 32 -5.282 -8.272 -0.999 1.00 0.00 O ATOM 522 CB ARG A 32 -4.177 -6.467 -2.980 1.00 0.00 C ATOM 523 CG ARG A 32 -3.722 -6.104 -4.393 1.00 0.00 C ATOM 524 CD ARG A 32 -2.230 -5.765 -4.377 1.00 0.00 C ATOM 525 NE ARG A 32 -1.774 -5.470 -5.765 1.00 0.00 N ATOM 526 CZ ARG A 32 -0.609 -4.919 -5.965 1.00 0.00 C ATOM 527 NH1 ARG A 32 0.155 -4.619 -4.951 1.00 0.00 N ATOM 528 NH2 ARG A 32 -0.207 -4.667 -7.181 1.00 0.00 N ATOM 0 H ARG A 32 -6.441 -5.091 -3.064 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.620 -7.896 -3.716 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.159 -5.583 -2.342 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.491 -7.191 -2.540 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.910 -6.936 -5.072 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.295 -5.254 -4.764 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.048 -4.905 -3.732 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.661 -6.598 -3.965 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.373 -5.699 -6.558 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.159 -4.815 -4.000 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.066 -4.188 -5.109 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.804 -4.901 -7.974 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.704 -4.236 -7.338 1.00 0.00 H new ATOM 542 N GLY A 33 -7.139 -7.115 -1.152 1.00 0.00 N ATOM 543 CA GLY A 33 -7.577 -7.573 0.200 1.00 0.00 C ATOM 544 C GLY A 33 -6.857 -6.766 1.284 1.00 0.00 C ATOM 545 O GLY A 33 -6.670 -7.227 2.392 1.00 0.00 O ATOM 0 H GLY A 33 -7.783 -6.484 -1.630 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.656 -7.453 0.302 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.361 -8.634 0.321 1.00 0.00 H new