USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=2 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 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.028 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc=-0.00603 X(o=-0.006,f=-0.45) USER MOD Single : A 25 GLN : amide:sc= -1.66 K(o=-1.7,f=-5.1!) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 27 ASN : amide:sc= -0.0333 K(o=-0.033,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 3.681 -3.440 7.973 1.00 0.00 N ATOM 33 CA ASP A 3 4.766 -2.885 7.115 1.00 0.00 C ATOM 34 C ASP A 3 5.545 -4.043 6.493 1.00 0.00 C ATOM 35 O ASP A 3 6.010 -3.962 5.373 1.00 0.00 O ATOM 36 CB ASP A 3 5.707 -2.028 7.965 1.00 0.00 C ATOM 37 CG ASP A 3 6.414 -2.915 8.992 1.00 0.00 C ATOM 38 OD1 ASP A 3 7.190 -3.762 8.580 1.00 0.00 O ATOM 39 OD2 ASP A 3 6.168 -2.731 10.173 1.00 0.00 O ATOM 0 HA ASP A 3 4.335 -2.265 6.329 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.441 -1.534 7.329 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.145 -1.244 8.471 1.00 0.00 H new ATOM 44 N GLU A 4 5.682 -5.126 7.207 1.00 0.00 N ATOM 45 CA GLU A 4 6.409 -6.300 6.649 1.00 0.00 C ATOM 46 C GLU A 4 5.599 -6.878 5.489 1.00 0.00 C ATOM 47 O GLU A 4 6.115 -7.125 4.417 1.00 0.00 O ATOM 48 CB GLU A 4 6.573 -7.365 7.735 1.00 0.00 C ATOM 49 CG GLU A 4 7.581 -8.419 7.269 1.00 0.00 C ATOM 50 CD GLU A 4 7.666 -9.537 8.309 1.00 0.00 C ATOM 51 OE1 GLU A 4 6.956 -9.455 9.297 1.00 0.00 O ATOM 52 OE2 GLU A 4 8.441 -10.456 8.099 1.00 0.00 O ATOM 0 H GLU A 4 5.322 -5.248 8.153 1.00 0.00 H new ATOM 0 HA GLU A 4 7.393 -5.991 6.297 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.915 -6.905 8.662 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.612 -7.834 7.947 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.278 -8.827 6.305 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.561 -7.963 7.128 1.00 0.00 H new ATOM 59 N ASP A 5 4.328 -7.090 5.695 1.00 0.00 N ATOM 60 CA ASP A 5 3.477 -7.643 4.605 1.00 0.00 C ATOM 61 C ASP A 5 3.190 -6.540 3.583 1.00 0.00 C ATOM 62 O ASP A 5 3.398 -6.708 2.398 1.00 0.00 O ATOM 63 CB ASP A 5 2.157 -8.146 5.194 1.00 0.00 C ATOM 64 CG ASP A 5 1.469 -9.071 4.188 1.00 0.00 C ATOM 65 OD1 ASP A 5 2.016 -9.260 3.115 1.00 0.00 O ATOM 66 OD2 ASP A 5 0.406 -9.577 4.510 1.00 0.00 O ATOM 0 H ASP A 5 3.842 -6.904 6.572 1.00 0.00 H new ATOM 0 HA ASP A 5 3.995 -8.469 4.119 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.342 -8.679 6.127 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.508 -7.303 5.432 1.00 0.00 H new ATOM 71 N PHE A 6 2.713 -5.414 4.037 1.00 0.00 N ATOM 72 CA PHE A 6 2.417 -4.294 3.099 1.00 0.00 C ATOM 73 C PHE A 6 3.642 -4.011 2.225 1.00 0.00 C ATOM 74 O PHE A 6 3.582 -4.084 1.014 1.00 0.00 O ATOM 75 CB PHE A 6 2.073 -3.039 3.905 1.00 0.00 C ATOM 76 CG PHE A 6 1.801 -1.892 2.962 1.00 0.00 C ATOM 77 CD1 PHE A 6 2.868 -1.175 2.407 1.00 0.00 C ATOM 78 CD2 PHE A 6 0.483 -1.544 2.646 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.615 -0.110 1.532 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.231 -0.479 1.772 1.00 0.00 C ATOM 81 CZ PHE A 6 1.297 0.238 1.216 1.00 0.00 C ATOM 0 H PHE A 6 2.515 -5.221 5.019 1.00 0.00 H new ATOM 0 HA PHE A 6 1.576 -4.569 2.463 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.200 -3.224 4.531 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.896 -2.786 4.573 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.885 -1.442 2.653 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.340 -2.096 3.076 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.437 0.442 1.102 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.786 -0.211 1.527 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.102 1.060 0.543 1.00 0.00 H new ATOM 91 N ARG A 7 4.748 -3.681 2.829 1.00 0.00 N ATOM 92 CA ARG A 7 5.971 -3.371 2.036 1.00 0.00 C ATOM 93 C ARG A 7 6.240 -4.492 1.028 1.00 0.00 C ATOM 94 O ARG A 7 6.691 -4.251 -0.075 1.00 0.00 O ATOM 95 CB ARG A 7 7.167 -3.237 2.984 1.00 0.00 C ATOM 96 CG ARG A 7 8.397 -2.781 2.197 1.00 0.00 C ATOM 97 CD ARG A 7 9.599 -2.692 3.136 1.00 0.00 C ATOM 98 NE ARG A 7 9.320 -1.687 4.202 1.00 0.00 N ATOM 99 CZ ARG A 7 10.065 -1.646 5.273 1.00 0.00 C ATOM 100 NH1 ARG A 7 11.058 -2.480 5.412 1.00 0.00 N ATOM 101 NH2 ARG A 7 9.813 -0.769 6.207 1.00 0.00 N ATOM 0 H ARG A 7 4.859 -3.612 3.841 1.00 0.00 H new ATOM 0 HA ARG A 7 5.822 -2.436 1.496 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.940 -2.519 3.772 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.367 -4.192 3.470 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.605 -3.482 1.388 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.209 -1.811 1.737 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.799 -3.666 3.582 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.491 -2.408 2.577 1.00 0.00 H new ATOM 0 HE ARG A 7 8.546 -1.031 4.094 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.254 -3.166 4.683 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.639 -2.446 6.250 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.035 -0.118 6.099 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.394 -0.735 7.045 1.00 0.00 H new ATOM 115 N ALA A 8 5.978 -5.714 1.399 1.00 0.00 N ATOM 116 CA ALA A 8 6.214 -6.849 0.461 1.00 0.00 C ATOM 117 C ALA A 8 5.208 -6.801 -0.695 1.00 0.00 C ATOM 118 O ALA A 8 5.475 -7.282 -1.778 1.00 0.00 O ATOM 119 CB ALA A 8 6.041 -8.168 1.216 1.00 0.00 C ATOM 0 H ALA A 8 5.610 -5.977 2.313 1.00 0.00 H new ATOM 0 HA ALA A 8 7.224 -6.773 0.059 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.212 -9.002 0.535 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.758 -8.215 2.035 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.029 -8.228 1.616 1.00 0.00 H new ATOM 125 N VAL A 9 4.047 -6.251 -0.469 1.00 0.00 N ATOM 126 CA VAL A 9 3.022 -6.201 -1.554 1.00 0.00 C ATOM 127 C VAL A 9 3.437 -5.232 -2.666 1.00 0.00 C ATOM 128 O VAL A 9 3.358 -5.554 -3.835 1.00 0.00 O ATOM 129 CB VAL A 9 1.683 -5.748 -0.969 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.680 -5.537 -2.104 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.153 -6.822 -0.016 1.00 0.00 C ATOM 0 H VAL A 9 3.762 -5.834 0.417 1.00 0.00 H new ATOM 0 HA VAL A 9 2.931 -7.200 -1.981 1.00 0.00 H new ATOM 0 HB VAL A 9 1.821 -4.814 -0.424 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.275 -5.214 -1.690 1.00 0.00 H new ATOM 0 HG12 VAL A 9 1.057 -4.774 -2.785 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.543 -6.472 -2.647 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.199 -6.500 0.401 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.014 -7.756 -0.561 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.868 -6.977 0.792 1.00 0.00 H new ATOM 161 N GLY A 11 6.460 -3.267 -2.423 1.00 0.00 N ATOM 162 CA GLY A 11 7.947 -3.180 -2.464 1.00 0.00 C ATOM 163 C GLY A 11 8.403 -1.831 -1.908 1.00 0.00 C ATOM 164 O GLY A 11 9.551 -1.454 -2.033 1.00 0.00 O ATOM 0 HA2 GLY A 11 8.384 -3.990 -1.881 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.299 -3.299 -3.489 1.00 0.00 H new ATOM 168 N MET A 12 7.515 -1.102 -1.288 1.00 0.00 N ATOM 169 CA MET A 12 7.905 0.221 -0.723 1.00 0.00 C ATOM 170 C MET A 12 7.145 0.458 0.585 1.00 0.00 C ATOM 171 O MET A 12 6.176 -0.211 0.880 1.00 0.00 O ATOM 172 CB MET A 12 7.563 1.328 -1.723 1.00 0.00 C ATOM 173 CG MET A 12 6.153 1.103 -2.270 1.00 0.00 C ATOM 174 SD MET A 12 6.222 -0.042 -3.669 1.00 0.00 S ATOM 175 CE MET A 12 6.550 1.188 -4.955 1.00 0.00 C ATOM 0 H MET A 12 6.539 -1.364 -1.149 1.00 0.00 H new ATOM 0 HA MET A 12 8.977 0.231 -0.528 1.00 0.00 H new ATOM 0 HB2 MET A 12 7.625 2.302 -1.239 1.00 0.00 H new ATOM 0 HB3 MET A 12 8.285 1.331 -2.539 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.509 0.700 -1.489 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.718 2.052 -2.584 1.00 0.00 H new ATOM 0 HE1 MET A 12 6.632 0.691 -5.922 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.733 1.909 -4.986 1.00 0.00 H new ATOM 0 HE3 MET A 12 7.483 1.706 -4.733 1.00 0.00 H new ATOM 185 N THR A 13 7.582 1.405 1.370 1.00 0.00 N ATOM 186 CA THR A 13 6.889 1.681 2.662 1.00 0.00 C ATOM 187 C THR A 13 5.594 2.449 2.396 1.00 0.00 C ATOM 188 O THR A 13 5.449 3.108 1.386 1.00 0.00 O ATOM 189 CB THR A 13 7.801 2.522 3.557 1.00 0.00 C ATOM 190 OG1 THR A 13 8.379 3.568 2.788 1.00 0.00 O ATOM 191 CG2 THR A 13 8.907 1.642 4.139 1.00 0.00 C ATOM 0 H THR A 13 8.388 1.999 1.173 1.00 0.00 H new ATOM 0 HA THR A 13 6.657 0.738 3.157 1.00 0.00 H new ATOM 0 HB THR A 13 7.217 2.948 4.373 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.963 4.110 3.359 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.554 2.245 4.776 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.462 0.841 4.729 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.495 1.212 3.328 1.00 0.00 H new ATOM 199 N ARG A 14 4.652 2.374 3.298 1.00 0.00 N ATOM 200 CA ARG A 14 3.371 3.108 3.099 1.00 0.00 C ATOM 201 C ARG A 14 3.664 4.591 2.857 1.00 0.00 C ATOM 202 O ARG A 14 2.910 5.282 2.200 1.00 0.00 O ATOM 203 CB ARG A 14 2.493 2.957 4.344 1.00 0.00 C ATOM 204 CG ARG A 14 2.087 1.490 4.515 1.00 0.00 C ATOM 205 CD ARG A 14 1.091 1.370 5.674 1.00 0.00 C ATOM 206 NE ARG A 14 1.728 1.894 6.916 1.00 0.00 N ATOM 207 CZ ARG A 14 1.002 2.151 7.973 1.00 0.00 C ATOM 208 NH1 ARG A 14 -0.293 1.980 7.939 1.00 0.00 N ATOM 209 NH2 ARG A 14 1.571 2.577 9.067 1.00 0.00 N ATOM 0 H ARG A 14 4.715 1.837 4.163 1.00 0.00 H new ATOM 0 HA ARG A 14 2.848 2.695 2.236 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.034 3.300 5.226 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.605 3.582 4.252 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.638 1.116 3.595 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.967 0.878 4.712 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.184 1.931 5.451 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.797 0.330 5.812 1.00 0.00 H new ATOM 0 HE ARG A 14 2.735 2.053 6.941 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.741 1.645 7.086 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.856 2.181 8.765 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.582 2.710 9.098 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.005 2.778 9.891 1.00 0.00 H new ATOM 223 N SER A 15 4.754 5.089 3.378 1.00 0.00 N ATOM 224 CA SER A 15 5.073 6.533 3.186 1.00 0.00 C ATOM 225 C SER A 15 5.105 6.838 1.688 1.00 0.00 C ATOM 226 O SER A 15 4.544 7.814 1.231 1.00 0.00 O ATOM 227 CB SER A 15 6.435 6.850 3.803 1.00 0.00 C ATOM 228 OG SER A 15 6.444 6.431 5.162 1.00 0.00 O ATOM 0 H SER A 15 5.434 4.561 3.925 1.00 0.00 H new ATOM 0 HA SER A 15 4.313 7.144 3.673 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.225 6.343 3.249 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.636 7.919 3.739 1.00 0.00 H new ATOM 0 HG SER A 15 7.317 6.631 5.560 1.00 0.00 H new ATOM 234 N ALA A 16 5.749 6.004 0.921 1.00 0.00 N ATOM 235 CA ALA A 16 5.819 6.242 -0.546 1.00 0.00 C ATOM 236 C ALA A 16 4.469 5.889 -1.174 1.00 0.00 C ATOM 237 O ALA A 16 3.931 6.629 -1.973 1.00 0.00 O ATOM 238 CB ALA A 16 6.911 5.362 -1.154 1.00 0.00 C ATOM 0 H ALA A 16 6.231 5.166 1.248 1.00 0.00 H new ATOM 0 HA ALA A 16 6.052 7.289 -0.739 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.962 5.536 -2.229 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.871 5.608 -0.700 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.679 4.313 -0.967 1.00 0.00 H new ATOM 244 N PHE A 17 3.917 4.762 -0.812 1.00 0.00 N ATOM 245 CA PHE A 17 2.600 4.361 -1.383 1.00 0.00 C ATOM 246 C PHE A 17 1.573 5.459 -1.098 1.00 0.00 C ATOM 247 O PHE A 17 0.701 5.731 -1.899 1.00 0.00 O ATOM 248 CB PHE A 17 2.140 3.050 -0.740 1.00 0.00 C ATOM 249 CG PHE A 17 1.037 2.441 -1.572 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.340 1.817 -2.789 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.290 2.497 -1.126 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.317 1.253 -3.560 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.312 1.932 -1.899 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.009 1.310 -3.114 1.00 0.00 C ATOM 0 H PHE A 17 4.321 4.103 -0.146 1.00 0.00 H new ATOM 0 HA PHE A 17 2.696 4.219 -2.459 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.978 2.357 -0.664 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.785 3.235 0.274 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.363 1.771 -3.132 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.525 2.976 -0.187 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.551 0.774 -4.499 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.335 1.977 -1.556 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.798 0.873 -3.709 1.00 0.00 H new ATOM 264 N ALA A 18 1.671 6.095 0.037 1.00 0.00 N ATOM 265 CA ALA A 18 0.705 7.178 0.369 1.00 0.00 C ATOM 266 C ALA A 18 0.747 8.245 -0.728 1.00 0.00 C ATOM 267 O ALA A 18 -0.147 9.057 -0.854 1.00 0.00 O ATOM 268 CB ALA A 18 1.091 7.811 1.708 1.00 0.00 C ATOM 0 H ALA A 18 2.379 5.911 0.748 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.301 6.763 0.439 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.385 8.604 1.953 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.068 7.051 2.489 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.095 8.229 1.637 1.00 0.00 H new ATOM 274 N ASN A 19 1.786 8.253 -1.517 1.00 0.00 N ATOM 275 CA ASN A 19 1.896 9.263 -2.608 1.00 0.00 C ATOM 276 C ASN A 19 0.696 9.152 -3.557 1.00 0.00 C ATOM 277 O ASN A 19 0.210 10.139 -4.072 1.00 0.00 O ATOM 278 CB ASN A 19 3.186 9.018 -3.394 1.00 0.00 C ATOM 279 CG ASN A 19 3.463 10.212 -4.308 1.00 0.00 C ATOM 280 OD1 ASN A 19 3.418 11.346 -3.875 1.00 0.00 O ATOM 281 ND2 ASN A 19 3.749 10.004 -5.564 1.00 0.00 N ATOM 0 H ASN A 19 2.567 7.600 -1.453 1.00 0.00 H new ATOM 0 HA ASN A 19 1.910 10.261 -2.169 1.00 0.00 H new ATOM 0 HB2 ASN A 19 4.020 8.871 -2.708 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.096 8.107 -3.986 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.935 10.794 -6.182 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.787 9.052 -5.928 1.00 0.00 H new ATOM 288 N LEU A 20 0.222 7.958 -3.800 1.00 0.00 N ATOM 289 CA LEU A 20 -0.951 7.784 -4.713 1.00 0.00 C ATOM 290 C LEU A 20 -2.191 8.453 -4.106 1.00 0.00 C ATOM 291 O LEU A 20 -2.316 8.555 -2.903 1.00 0.00 O ATOM 292 CB LEU A 20 -1.230 6.291 -4.894 1.00 0.00 C ATOM 293 CG LEU A 20 0.036 5.584 -5.379 1.00 0.00 C ATOM 294 CD1 LEU A 20 -0.244 4.086 -5.517 1.00 0.00 C ATOM 295 CD2 LEU A 20 0.450 6.151 -6.739 1.00 0.00 C ATOM 0 H LEU A 20 0.595 7.094 -3.406 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.727 8.244 -5.676 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.562 5.857 -3.951 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.037 6.147 -5.613 1.00 0.00 H new ATOM 0 HG LEU A 20 0.840 5.743 -4.661 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.656 3.578 -5.863 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.541 3.681 -4.550 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.047 3.931 -6.237 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.353 5.647 -7.084 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.353 5.992 -7.459 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.645 7.219 -6.644 1.00 0.00 H new ATOM 307 N PRO A 21 -3.105 8.898 -4.932 1.00 0.00 N ATOM 308 CA PRO A 21 -4.359 9.557 -4.460 1.00 0.00 C ATOM 309 C PRO A 21 -4.970 8.835 -3.253 1.00 0.00 C ATOM 310 O PRO A 21 -4.945 7.624 -3.159 1.00 0.00 O ATOM 311 CB PRO A 21 -5.276 9.479 -5.679 1.00 0.00 C ATOM 312 CG PRO A 21 -4.349 9.580 -6.842 1.00 0.00 C ATOM 313 CD PRO A 21 -3.073 8.840 -6.424 1.00 0.00 C ATOM 0 HA PRO A 21 -4.191 10.577 -4.114 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.836 8.544 -5.697 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.006 10.288 -5.680 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.788 9.130 -7.732 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -4.136 10.621 -7.083 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.070 7.812 -6.785 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -2.181 9.321 -6.825 1.00 0.00 H new ATOM 321 N LEU A 22 -5.507 9.580 -2.327 1.00 0.00 N ATOM 322 CA LEU A 22 -6.096 8.967 -1.099 1.00 0.00 C ATOM 323 C LEU A 22 -7.190 7.957 -1.466 1.00 0.00 C ATOM 324 O LEU A 22 -7.332 6.931 -0.832 1.00 0.00 O ATOM 325 CB LEU A 22 -6.696 10.075 -0.230 1.00 0.00 C ATOM 326 CG LEU A 22 -7.159 9.489 1.104 1.00 0.00 C ATOM 327 CD1 LEU A 22 -5.942 9.084 1.937 1.00 0.00 C ATOM 328 CD2 LEU A 22 -7.968 10.542 1.865 1.00 0.00 C ATOM 0 H LEU A 22 -5.564 10.598 -2.367 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.311 8.442 -0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.956 10.856 -0.058 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.536 10.540 -0.745 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.779 8.612 0.920 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.274 8.667 2.887 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.363 8.336 1.395 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.321 9.960 2.123 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.300 10.128 2.817 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.345 11.417 2.048 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.836 10.832 1.273 1.00 0.00 H new ATOM 340 N TRP A 23 -7.978 8.246 -2.464 1.00 0.00 N ATOM 341 CA TRP A 23 -9.077 7.309 -2.842 1.00 0.00 C ATOM 342 C TRP A 23 -8.524 6.131 -3.652 1.00 0.00 C ATOM 343 O TRP A 23 -9.062 5.041 -3.622 1.00 0.00 O ATOM 344 CB TRP A 23 -10.116 8.061 -3.678 1.00 0.00 C ATOM 345 CG TRP A 23 -9.519 8.431 -4.998 1.00 0.00 C ATOM 346 CD1 TRP A 23 -9.029 9.652 -5.313 1.00 0.00 C ATOM 347 CD2 TRP A 23 -9.345 7.602 -6.181 1.00 0.00 C ATOM 348 NE1 TRP A 23 -8.563 9.624 -6.615 1.00 0.00 N ATOM 349 CE2 TRP A 23 -8.736 8.381 -7.193 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.652 6.261 -6.473 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -8.442 7.850 -8.449 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -9.358 5.722 -7.736 1.00 0.00 C ATOM 353 CH2 TRP A 23 -8.754 6.515 -8.722 1.00 0.00 C ATOM 0 H TRP A 23 -7.910 9.089 -3.035 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.539 6.922 -1.934 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.998 7.439 -3.827 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.444 8.957 -3.151 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -9.006 10.508 -4.655 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -8.143 10.423 -7.090 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.117 5.641 -5.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.977 8.466 -9.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.598 4.691 -7.949 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.530 6.095 -9.691 1.00 0.00 H new ATOM 364 N ARG A 24 -7.467 6.340 -4.386 1.00 0.00 N ATOM 365 CA ARG A 24 -6.905 5.238 -5.222 1.00 0.00 C ATOM 366 C ARG A 24 -6.248 4.172 -4.341 1.00 0.00 C ATOM 367 O ARG A 24 -6.459 2.990 -4.527 1.00 0.00 O ATOM 368 CB ARG A 24 -5.858 5.808 -6.179 1.00 0.00 C ATOM 369 CG ARG A 24 -5.361 4.695 -7.105 1.00 0.00 C ATOM 370 CD ARG A 24 -4.383 5.276 -8.126 1.00 0.00 C ATOM 371 NE ARG A 24 -3.015 4.747 -7.865 1.00 0.00 N ATOM 372 CZ ARG A 24 -2.097 4.837 -8.787 1.00 0.00 C ATOM 373 NH1 ARG A 24 -2.386 5.359 -9.947 1.00 0.00 N ATOM 374 NH2 ARG A 24 -0.891 4.397 -8.551 1.00 0.00 N ATOM 0 H ARG A 24 -6.966 7.227 -4.444 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.719 4.780 -5.784 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.288 6.620 -6.765 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.024 6.228 -5.616 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.873 3.914 -6.522 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.204 4.231 -7.617 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.698 5.015 -9.136 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.381 6.364 -8.064 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.797 4.315 -6.967 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.330 5.697 -10.133 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.668 5.429 -10.668 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.667 3.983 -7.646 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.172 4.467 -9.272 1.00 0.00 H new ATOM 388 N GLN A 25 -5.440 4.569 -3.396 1.00 0.00 N ATOM 389 CA GLN A 25 -4.765 3.560 -2.527 1.00 0.00 C ATOM 390 C GLN A 25 -5.793 2.554 -2.003 1.00 0.00 C ATOM 391 O GLN A 25 -5.549 1.364 -1.981 1.00 0.00 O ATOM 392 CB GLN A 25 -4.077 4.263 -1.358 1.00 0.00 C ATOM 393 CG GLN A 25 -5.031 5.301 -0.754 1.00 0.00 C ATOM 394 CD GLN A 25 -4.354 5.982 0.436 1.00 0.00 C ATOM 395 OE1 GLN A 25 -4.537 5.578 1.568 1.00 0.00 O ATOM 396 NE2 GLN A 25 -3.574 7.005 0.224 1.00 0.00 N ATOM 0 H GLN A 25 -5.218 5.543 -3.188 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.015 3.027 -3.112 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.788 3.534 -0.600 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.162 4.748 -1.699 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.302 6.043 -1.505 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.955 4.819 -0.434 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.422 7.342 -0.727 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.116 7.468 1.009 1.00 0.00 H new ATOM 405 N GLN A 26 -6.946 3.009 -1.590 1.00 0.00 N ATOM 406 CA GLN A 26 -7.985 2.052 -1.111 1.00 0.00 C ATOM 407 C GLN A 26 -8.418 1.177 -2.288 1.00 0.00 C ATOM 408 O GLN A 26 -8.705 0.006 -2.139 1.00 0.00 O ATOM 409 CB GLN A 26 -9.197 2.816 -0.574 1.00 0.00 C ATOM 410 CG GLN A 26 -8.802 3.586 0.688 1.00 0.00 C ATOM 411 CD GLN A 26 -10.017 4.345 1.227 1.00 0.00 C ATOM 412 OE1 GLN A 26 -11.011 4.491 0.542 1.00 0.00 O ATOM 413 NE2 GLN A 26 -9.979 4.839 2.435 1.00 0.00 N ATOM 0 H GLN A 26 -7.212 3.993 -1.564 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.575 1.436 -0.310 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.569 3.506 -1.331 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.007 2.122 -0.350 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.426 2.897 1.444 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.995 4.283 0.463 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.145 4.717 3.010 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.783 5.347 2.804 1.00 0.00 H new ATOM 422 N ASN A 27 -8.457 1.744 -3.462 1.00 0.00 N ATOM 423 CA ASN A 27 -8.856 0.960 -4.665 1.00 0.00 C ATOM 424 C ASN A 27 -7.823 -0.142 -4.922 1.00 0.00 C ATOM 425 O ASN A 27 -8.159 -1.302 -5.051 1.00 0.00 O ATOM 426 CB ASN A 27 -8.913 1.897 -5.877 1.00 0.00 C ATOM 427 CG ASN A 27 -9.629 1.200 -7.036 1.00 0.00 C ATOM 428 OD1 ASN A 27 -10.343 0.239 -6.833 1.00 0.00 O ATOM 429 ND2 ASN A 27 -9.467 1.647 -8.252 1.00 0.00 N ATOM 0 H ASN A 27 -8.228 2.722 -3.641 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.834 0.508 -4.502 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.437 2.816 -5.614 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.904 2.180 -6.178 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -9.940 1.189 -9.031 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -8.867 2.454 -8.423 1.00 0.00 H new ATOM 436 N LEU A 28 -6.570 0.214 -5.002 1.00 0.00 N ATOM 437 CA LEU A 28 -5.513 -0.808 -5.248 1.00 0.00 C ATOM 438 C LEU A 28 -5.354 -1.713 -4.022 1.00 0.00 C ATOM 439 O LEU A 28 -5.013 -2.873 -4.140 1.00 0.00 O ATOM 440 CB LEU A 28 -4.177 -0.106 -5.511 1.00 0.00 C ATOM 441 CG LEU A 28 -4.324 0.890 -6.662 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.967 1.543 -6.938 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.798 0.155 -7.918 1.00 0.00 C ATOM 0 H LEU A 28 -6.232 1.172 -4.907 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.803 -1.409 -6.110 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.847 0.413 -4.611 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.412 -0.843 -5.753 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.053 1.654 -6.393 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.066 2.254 -7.758 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.626 2.065 -6.044 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.242 0.775 -7.209 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.903 0.866 -8.738 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.069 -0.608 -8.190 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.761 -0.317 -7.722 1.00 0.00 H new ATOM 455 N ARG A 29 -5.570 -1.190 -2.847 1.00 0.00 N ATOM 456 CA ARG A 29 -5.411 -2.029 -1.623 1.00 0.00 C ATOM 457 C ARG A 29 -6.611 -2.966 -1.454 1.00 0.00 C ATOM 458 O ARG A 29 -6.456 -4.120 -1.108 1.00 0.00 O ATOM 459 CB ARG A 29 -5.283 -1.121 -0.399 1.00 0.00 C ATOM 460 CG ARG A 29 -3.892 -0.478 -0.392 1.00 0.00 C ATOM 461 CD ARG A 29 -3.775 0.482 0.792 1.00 0.00 C ATOM 462 NE ARG A 29 -4.834 1.525 0.687 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.118 2.278 1.714 1.00 0.00 C ATOM 464 NH1 ARG A 29 -4.474 2.121 2.838 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.047 3.189 1.615 1.00 0.00 N ATOM 0 H ARG A 29 -5.848 -0.223 -2.680 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.511 -2.636 -1.724 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.053 -0.350 -0.421 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.435 -1.697 0.514 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.125 -1.249 -0.325 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.724 0.059 -1.326 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.878 -0.064 1.729 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.790 0.948 0.801 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.339 1.651 -0.191 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.748 1.409 2.914 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.697 2.710 3.640 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.550 3.311 0.736 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.271 3.779 2.417 1.00 0.00 H new ATOM 479 N ARG A 30 -7.805 -2.494 -1.692 1.00 0.00 N ATOM 480 CA ARG A 30 -8.988 -3.389 -1.538 1.00 0.00 C ATOM 481 C ARG A 30 -8.946 -4.464 -2.627 1.00 0.00 C ATOM 482 O ARG A 30 -9.332 -5.596 -2.411 1.00 0.00 O ATOM 483 CB ARG A 30 -10.279 -2.574 -1.662 1.00 0.00 C ATOM 484 CG ARG A 30 -10.520 -1.803 -0.361 1.00 0.00 C ATOM 485 CD ARG A 30 -11.778 -0.945 -0.500 1.00 0.00 C ATOM 486 NE ARG A 30 -11.581 0.049 -1.591 1.00 0.00 N ATOM 487 CZ ARG A 30 -12.606 0.684 -2.091 1.00 0.00 C ATOM 488 NH1 ARG A 30 -13.807 0.442 -1.642 1.00 0.00 N ATOM 489 NH2 ARG A 30 -12.428 1.558 -3.043 1.00 0.00 N ATOM 0 H ARG A 30 -8.012 -1.539 -1.983 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.964 -3.861 -0.556 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.206 -1.881 -2.500 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.121 -3.235 -1.867 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -10.632 -2.499 0.471 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.660 -1.172 -0.135 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.639 -1.576 -0.719 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.988 -0.434 0.439 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.644 0.234 -1.948 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.945 -0.244 -0.900 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.607 0.939 -2.033 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.489 1.744 -3.395 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.228 2.055 -3.435 1.00 0.00 H new ATOM 503 N GLU A 31 -8.467 -4.122 -3.792 1.00 0.00 N ATOM 504 CA GLU A 31 -8.388 -5.128 -4.889 1.00 0.00 C ATOM 505 C GLU A 31 -7.472 -6.273 -4.453 1.00 0.00 C ATOM 506 O GLU A 31 -7.535 -7.368 -4.976 1.00 0.00 O ATOM 507 CB GLU A 31 -7.799 -4.470 -6.142 1.00 0.00 C ATOM 508 CG GLU A 31 -8.867 -3.627 -6.838 1.00 0.00 C ATOM 509 CD GLU A 31 -9.916 -4.549 -7.463 1.00 0.00 C ATOM 510 OE1 GLU A 31 -9.635 -5.728 -7.599 1.00 0.00 O ATOM 511 OE2 GLU A 31 -10.983 -4.059 -7.797 1.00 0.00 O ATOM 0 H GLU A 31 -8.127 -3.190 -4.031 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.385 -5.509 -5.107 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.950 -3.844 -5.869 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.426 -5.234 -6.823 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.339 -2.954 -6.122 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.410 -3.004 -7.607 1.00 0.00 H new ATOM 518 N ARG A 32 -6.608 -6.019 -3.508 1.00 0.00 N ATOM 519 CA ARG A 32 -5.669 -7.080 -3.044 1.00 0.00 C ATOM 520 C ARG A 32 -6.102 -7.619 -1.675 1.00 0.00 C ATOM 521 O ARG A 32 -5.471 -8.499 -1.124 1.00 0.00 O ATOM 522 CB ARG A 32 -4.261 -6.493 -2.939 1.00 0.00 C ATOM 523 CG ARG A 32 -3.813 -5.997 -4.314 1.00 0.00 C ATOM 524 CD ARG A 32 -2.289 -5.876 -4.340 1.00 0.00 C ATOM 525 NE ARG A 32 -1.686 -7.234 -4.457 1.00 0.00 N ATOM 526 CZ ARG A 32 -0.449 -7.367 -4.848 1.00 0.00 C ATOM 527 NH1 ARG A 32 0.260 -6.311 -5.145 1.00 0.00 N ATOM 528 NH2 ARG A 32 0.081 -8.555 -4.944 1.00 0.00 N ATOM 0 H ARG A 32 -6.512 -5.120 -3.036 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.679 -7.901 -3.761 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.250 -5.671 -2.223 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.567 -7.248 -2.569 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.147 -6.688 -5.088 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.269 -5.031 -4.530 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.977 -5.254 -5.179 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.937 -5.387 -3.432 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.241 -8.059 -4.231 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.154 -5.382 -5.071 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.227 -6.416 -5.451 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.472 -9.380 -4.713 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.049 -8.659 -5.250 1.00 0.00 H new ATOM 542 N GLY A 33 -7.166 -7.108 -1.120 1.00 0.00 N ATOM 543 CA GLY A 33 -7.629 -7.620 0.203 1.00 0.00 C ATOM 544 C GLY A 33 -6.683 -7.143 1.309 1.00 0.00 C ATOM 545 O GLY A 33 -6.104 -7.935 2.026 1.00 0.00 O ATOM 0 H GLY A 33 -7.733 -6.362 -1.522 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.642 -7.270 0.403 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.665 -8.709 0.188 1.00 0.00 H new