USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 THR N :NH3+ -113:sc= 0.154 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.159 USER MOD Single : A 3 HIS : no HE2:sc= 0.187 K(o=0.19,f=-2.8!) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.8! X(o=-0.8!,f=-0.34) USER MOD Single : A 14 SER OG : rot 180:sc= -0.202 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0576 USER MOD Single : A 23 GLN : amide:sc= 0.437 X(o=0.44,f=-0.029) USER MOD Single : A 29 GLN : amide:sc= 0.996 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.535 21.940 -2.437 1.00 0.00 N ATOM 2 CA THR A 1 -6.524 22.447 -1.491 1.00 0.00 C ATOM 3 C THR A 1 -5.495 21.339 -1.238 1.00 0.00 C ATOM 4 O THR A 1 -5.497 20.357 -1.982 1.00 0.00 O ATOM 5 CB THR A 1 -7.178 23.003 -0.208 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.192 23.593 0.616 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.935 21.939 0.601 1.00 0.00 C ATOM 0 H1 THR A 1 -7.461 22.459 -3.335 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.373 20.927 -2.608 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.485 22.076 -2.036 1.00 0.00 H new ATOM 0 HA THR A 1 -5.996 23.299 -1.919 1.00 0.00 H new ATOM 0 HB THR A 1 -7.910 23.743 -0.532 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.612 23.946 1.428 1.00 0.00 H new ATOM 0 HG21 THR A 1 -8.370 22.398 1.489 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.729 21.512 -0.012 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.245 21.151 0.901 1.00 0.00 H new ATOM 14 N GLY A 2 -4.665 21.500 -0.203 1.00 0.00 N ATOM 15 CA GLY A 2 -3.762 20.492 0.337 1.00 0.00 C ATOM 16 C GLY A 2 -2.898 19.799 -0.721 1.00 0.00 C ATOM 17 O GLY A 2 -2.558 20.396 -1.744 1.00 0.00 O ATOM 0 H GLY A 2 -4.606 22.384 0.303 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.110 20.961 1.074 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.348 19.739 0.863 1.00 0.00 H new ATOM 20 N HIS A 3 -2.575 18.528 -0.444 1.00 0.00 N ATOM 21 CA HIS A 3 -1.696 17.600 -1.156 1.00 0.00 C ATOM 22 C HIS A 3 -0.399 17.422 -0.370 1.00 0.00 C ATOM 23 O HIS A 3 -0.459 17.113 0.817 1.00 0.00 O ATOM 24 CB HIS A 3 -1.490 17.872 -2.653 1.00 0.00 C ATOM 25 CG HIS A 3 -2.767 17.838 -3.459 1.00 0.00 C ATOM 26 ND1 HIS A 3 -3.559 18.933 -3.735 1.00 0.00 N ATOM 27 CD2 HIS A 3 -3.340 16.733 -4.032 1.00 0.00 C ATOM 28 CE1 HIS A 3 -4.598 18.508 -4.476 1.00 0.00 C ATOM 29 NE2 HIS A 3 -4.487 17.176 -4.667 1.00 0.00 N ATOM 0 H HIS A 3 -2.972 18.077 0.381 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.222 16.646 -1.192 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.020 18.848 -2.774 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -0.797 17.133 -3.055 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -3.388 19.892 -3.432 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -2.970 15.719 -3.995 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.393 19.132 -4.857 1.00 0.00 H new ATOM 37 N ARG A 4 0.764 17.599 -1.009 1.00 0.00 N ATOM 38 CA ARG A 4 2.025 17.100 -0.489 1.00 0.00 C ATOM 39 C ARG A 4 1.876 15.585 -0.290 1.00 0.00 C ATOM 40 O ARG A 4 1.018 14.991 -0.940 1.00 0.00 O ATOM 41 CB ARG A 4 2.478 17.870 0.753 1.00 0.00 C ATOM 42 CG ARG A 4 2.307 19.383 0.569 1.00 0.00 C ATOM 43 CD ARG A 4 3.076 20.140 1.648 1.00 0.00 C ATOM 44 NE ARG A 4 2.811 21.586 1.576 1.00 0.00 N ATOM 45 CZ ARG A 4 3.360 22.510 2.383 1.00 0.00 C ATOM 46 NH1 ARG A 4 4.255 22.140 3.305 1.00 0.00 N ATOM 47 NH2 ARG A 4 3.007 23.795 2.264 1.00 0.00 N ATOM 0 H ARG A 4 0.848 18.092 -1.898 1.00 0.00 H new ATOM 0 HA ARG A 4 2.837 17.270 -1.197 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.902 17.540 1.617 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.524 17.644 0.962 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.665 19.679 -0.417 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.250 19.644 0.616 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.793 19.764 2.631 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.144 19.957 1.533 1.00 0.00 H new ATOM 0 HE ARG A 4 2.162 21.911 0.860 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.519 21.159 3.394 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.673 22.839 3.919 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.322 24.073 1.561 1.00 0.00 H new ATOM 0 HH22 ARG A 4 3.423 24.497 2.876 1.00 0.00 H new ATOM 58 N MET A 5 2.657 14.941 0.582 1.00 0.00 N ATOM 59 CA MET A 5 2.547 13.505 0.838 1.00 0.00 C ATOM 60 C MET A 5 1.343 13.216 1.748 1.00 0.00 C ATOM 61 O MET A 5 1.475 12.786 2.889 1.00 0.00 O ATOM 62 CB MET A 5 3.919 12.962 1.276 1.00 0.00 C ATOM 63 CG MET A 5 3.958 11.487 1.689 1.00 0.00 C ATOM 64 SD MET A 5 5.642 10.821 1.761 1.00 0.00 S ATOM 65 CE MET A 5 5.329 9.206 2.506 1.00 0.00 C ATOM 0 H MET A 5 3.383 15.402 1.130 1.00 0.00 H new ATOM 0 HA MET A 5 2.312 12.939 -0.063 1.00 0.00 H new ATOM 0 HB2 MET A 5 4.623 13.108 0.457 1.00 0.00 H new ATOM 0 HB3 MET A 5 4.275 13.563 2.113 1.00 0.00 H new ATOM 0 HG2 MET A 5 3.486 11.375 2.665 1.00 0.00 H new ATOM 0 HG3 MET A 5 3.371 10.901 0.982 1.00 0.00 H new ATOM 0 HE1 MET A 5 6.271 8.668 2.618 1.00 0.00 H new ATOM 0 HE2 MET A 5 4.869 9.340 3.485 1.00 0.00 H new ATOM 0 HE3 MET A 5 4.659 8.633 1.865 1.00 0.00 H new ATOM 73 N ALA A 6 0.158 13.478 1.190 1.00 0.00 N ATOM 74 CA ALA A 6 -1.174 13.224 1.732 1.00 0.00 C ATOM 75 C ALA A 6 -1.839 12.059 1.007 1.00 0.00 C ATOM 76 O ALA A 6 -2.686 11.359 1.560 1.00 0.00 O ATOM 77 CB ALA A 6 -2.047 14.440 1.442 1.00 0.00 C ATOM 0 H ALA A 6 0.105 13.911 0.268 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.075 13.011 2.796 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.048 14.272 1.839 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.613 15.321 1.915 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.105 14.598 0.365 1.00 0.00 H new ATOM 83 N TRP A 7 -1.517 11.946 -0.283 1.00 0.00 N ATOM 84 CA TRP A 7 -2.108 10.976 -1.191 1.00 0.00 C ATOM 85 C TRP A 7 -2.027 9.559 -0.620 1.00 0.00 C ATOM 86 O TRP A 7 -2.957 8.780 -0.803 1.00 0.00 O ATOM 87 CB TRP A 7 -1.475 11.099 -2.588 1.00 0.00 C ATOM 88 CG TRP A 7 -0.062 11.602 -2.653 1.00 0.00 C ATOM 89 CD1 TRP A 7 0.293 12.900 -2.814 1.00 0.00 C ATOM 90 CD2 TRP A 7 1.184 10.880 -2.395 1.00 0.00 C ATOM 91 NE1 TRP A 7 1.660 13.017 -2.716 1.00 0.00 N ATOM 92 CE2 TRP A 7 2.256 11.820 -2.394 1.00 0.00 C ATOM 93 CE3 TRP A 7 1.516 9.544 -2.087 1.00 0.00 C ATOM 94 CZ2 TRP A 7 3.567 11.476 -2.038 1.00 0.00 C ATOM 95 CZ3 TRP A 7 2.830 9.183 -1.730 1.00 0.00 C ATOM 96 CH2 TRP A 7 3.843 10.156 -1.660 1.00 0.00 C ATOM 0 H TRP A 7 -0.821 12.543 -0.730 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.170 11.195 -1.300 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.508 10.118 -3.063 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.099 11.763 -3.186 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.392 13.716 -2.992 1.00 0.00 H new ATOM 0 HE1 TRP A 7 2.171 13.887 -2.864 1.00 0.00 H new ATOM 0 HE3 TRP A 7 0.749 8.784 -2.126 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 4.352 12.217 -2.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.061 8.152 -1.508 1.00 0.00 H new ATOM 0 HH2 TRP A 7 4.831 9.886 -1.316 1.00 0.00 H new ATOM 104 N ASP A 8 -0.950 9.251 0.103 1.00 0.00 N ATOM 105 CA ASP A 8 -0.841 8.037 0.898 1.00 0.00 C ATOM 106 C ASP A 8 -1.098 8.387 2.361 1.00 0.00 C ATOM 107 O ASP A 8 -0.831 9.505 2.804 1.00 0.00 O ATOM 108 CB ASP A 8 0.538 7.387 0.730 1.00 0.00 C ATOM 109 CG ASP A 8 0.545 6.293 -0.330 1.00 0.00 C ATOM 110 OD1 ASP A 8 -0.092 6.503 -1.383 1.00 0.00 O ATOM 111 OD2 ASP A 8 1.180 5.252 -0.055 1.00 0.00 O ATOM 0 H ASP A 8 -0.123 9.846 0.151 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.582 7.314 0.556 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.266 8.152 0.462 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.856 6.966 1.684 1.00 0.00 H new ATOM 115 N MET A 9 -1.604 7.404 3.108 1.00 0.00 N ATOM 116 CA MET A 9 -1.800 7.423 4.549 1.00 0.00 C ATOM 117 C MET A 9 -3.002 8.291 4.925 1.00 0.00 C ATOM 118 O MET A 9 -3.975 7.783 5.476 1.00 0.00 O ATOM 119 CB MET A 9 -0.513 7.837 5.278 1.00 0.00 C ATOM 120 CG MET A 9 -0.547 7.455 6.761 1.00 0.00 C ATOM 121 SD MET A 9 0.678 8.328 7.771 1.00 0.00 S ATOM 122 CE MET A 9 0.432 7.486 9.354 1.00 0.00 C ATOM 0 H MET A 9 -1.904 6.522 2.693 1.00 0.00 H new ATOM 0 HA MET A 9 -2.030 6.411 4.881 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.344 7.361 4.800 1.00 0.00 H new ATOM 0 HB3 MET A 9 -0.373 8.914 5.184 1.00 0.00 H new ATOM 0 HG2 MET A 9 -1.542 7.660 7.156 1.00 0.00 H new ATOM 0 HG3 MET A 9 -0.382 6.382 6.854 1.00 0.00 H new ATOM 0 HE1 MET A 9 1.112 7.902 10.097 1.00 0.00 H new ATOM 0 HE2 MET A 9 -0.597 7.626 9.685 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.633 6.421 9.235 1.00 0.00 H new ATOM 130 N MET A 10 -2.934 9.596 4.648 1.00 0.00 N ATOM 131 CA MET A 10 -4.021 10.512 4.947 1.00 0.00 C ATOM 132 C MET A 10 -5.226 10.210 4.060 1.00 0.00 C ATOM 133 O MET A 10 -6.329 9.994 4.559 1.00 0.00 O ATOM 134 CB MET A 10 -3.525 11.953 4.775 1.00 0.00 C ATOM 135 CG MET A 10 -2.975 12.481 6.100 1.00 0.00 C ATOM 136 SD MET A 10 -4.267 13.120 7.201 1.00 0.00 S ATOM 137 CE MET A 10 -3.290 13.600 8.639 1.00 0.00 C ATOM 0 H MET A 10 -2.125 10.039 4.212 1.00 0.00 H new ATOM 0 HA MET A 10 -4.345 10.384 5.980 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.750 11.990 4.010 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.342 12.588 4.432 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.436 11.681 6.608 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.254 13.273 5.898 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.947 14.012 9.404 1.00 0.00 H new ATOM 0 HE2 MET A 10 -2.774 12.726 9.036 1.00 0.00 H new ATOM 0 HE3 MET A 10 -2.557 14.352 8.347 1.00 0.00 H new ATOM 145 N MET A 11 -5.033 10.206 2.740 1.00 0.00 N ATOM 146 CA MET A 11 -6.118 9.915 1.827 1.00 0.00 C ATOM 147 C MET A 11 -6.343 8.405 1.774 1.00 0.00 C ATOM 148 O MET A 11 -5.575 7.670 1.161 1.00 0.00 O ATOM 149 CB MET A 11 -5.803 10.504 0.450 1.00 0.00 C ATOM 150 CG MET A 11 -6.015 12.022 0.419 1.00 0.00 C ATOM 151 SD MET A 11 -7.753 12.534 0.501 1.00 0.00 S ATOM 152 CE MET A 11 -7.572 14.329 0.443 1.00 0.00 C ATOM 0 H MET A 11 -4.138 10.401 2.290 1.00 0.00 H new ATOM 0 HA MET A 11 -7.043 10.376 2.175 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.771 10.275 0.184 1.00 0.00 H new ATOM 0 HB3 MET A 11 -6.437 10.033 -0.301 1.00 0.00 H new ATOM 0 HG2 MET A 11 -5.477 12.470 1.254 1.00 0.00 H new ATOM 0 HG3 MET A 11 -5.574 12.420 -0.495 1.00 0.00 H new ATOM 0 HE1 MET A 11 -8.556 14.795 0.485 1.00 0.00 H new ATOM 0 HE2 MET A 11 -6.976 14.662 1.293 1.00 0.00 H new ATOM 0 HE3 MET A 11 -7.074 14.615 -0.484 1.00 0.00 H new ATOM 160 N ASN A 12 -7.426 7.935 2.394 1.00 0.00 N ATOM 161 CA ASN A 12 -7.877 6.561 2.237 1.00 0.00 C ATOM 162 C ASN A 12 -8.711 6.462 0.964 1.00 0.00 C ATOM 163 O ASN A 12 -9.936 6.545 1.008 1.00 0.00 O ATOM 164 CB ASN A 12 -8.707 6.133 3.442 1.00 0.00 C ATOM 165 CG ASN A 12 -9.053 4.638 3.411 1.00 0.00 C ATOM 166 OD1 ASN A 12 -8.685 3.906 4.322 1.00 0.00 O ATOM 167 ND2 ASN A 12 -9.741 4.143 2.382 1.00 0.00 N ATOM 0 H ASN A 12 -8.009 8.496 3.015 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.014 5.899 2.167 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -8.158 6.357 4.356 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -9.628 6.716 3.472 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -9.965 3.148 2.349 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -10.044 4.759 1.627 1.00 0.00 H new ATOM 173 N TRP A 13 -8.061 6.222 -0.167 1.00 0.00 N ATOM 174 CA TRP A 13 -8.747 5.884 -1.408 1.00 0.00 C ATOM 175 C TRP A 13 -9.221 4.431 -1.306 1.00 0.00 C ATOM 176 O TRP A 13 -10.305 4.146 -0.807 1.00 0.00 O ATOM 177 CB TRP A 13 -7.827 6.158 -2.617 1.00 0.00 C ATOM 178 CG TRP A 13 -6.348 6.052 -2.371 1.00 0.00 C ATOM 179 CD1 TRP A 13 -5.631 6.987 -1.710 1.00 0.00 C ATOM 180 CD2 TRP A 13 -5.409 4.964 -2.652 1.00 0.00 C ATOM 181 NE1 TRP A 13 -4.336 6.555 -1.553 1.00 0.00 N ATOM 182 CE2 TRP A 13 -4.141 5.304 -2.092 1.00 0.00 C ATOM 183 CE3 TRP A 13 -5.508 3.702 -3.276 1.00 0.00 C ATOM 184 CZ2 TRP A 13 -3.036 4.442 -2.149 1.00 0.00 C ATOM 185 CZ3 TRP A 13 -4.420 2.813 -3.295 1.00 0.00 C ATOM 186 CH2 TRP A 13 -3.180 3.185 -2.750 1.00 0.00 C ATOM 0 H TRP A 13 -7.045 6.256 -0.251 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.626 6.510 -1.564 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -8.092 5.461 -3.412 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -8.040 7.160 -2.988 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.018 7.932 -1.358 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.606 7.097 -1.092 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -6.436 3.415 -3.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -2.086 4.744 -1.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -4.538 1.833 -3.733 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.342 2.505 -2.794 1.00 0.00 H new ATOM 194 N SER A 14 -8.364 3.513 -1.744 1.00 0.00 N ATOM 195 CA SER A 14 -8.516 2.073 -1.621 1.00 0.00 C ATOM 196 C SER A 14 -7.124 1.423 -1.519 1.00 0.00 C ATOM 197 O SER A 14 -6.762 0.609 -2.365 1.00 0.00 O ATOM 198 CB SER A 14 -9.339 1.549 -2.804 1.00 0.00 C ATOM 199 OG SER A 14 -9.827 0.247 -2.553 1.00 0.00 O ATOM 0 H SER A 14 -7.499 3.772 -2.219 1.00 0.00 H new ATOM 0 HA SER A 14 -9.059 1.812 -0.713 1.00 0.00 H new ATOM 0 HB2 SER A 14 -10.175 2.222 -2.995 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.723 1.542 -3.703 1.00 0.00 H new ATOM 0 HG SER A 14 -10.349 -0.061 -3.323 1.00 0.00 H new ATOM 204 N PRO A 15 -6.325 1.767 -0.492 1.00 0.00 N ATOM 205 CA PRO A 15 -5.024 1.165 -0.193 1.00 0.00 C ATOM 206 C PRO A 15 -5.187 -0.251 0.381 1.00 0.00 C ATOM 207 O PRO A 15 -4.562 -0.606 1.382 1.00 0.00 O ATOM 208 CB PRO A 15 -4.384 2.143 0.809 1.00 0.00 C ATOM 209 CG PRO A 15 -5.571 2.771 1.529 1.00 0.00 C ATOM 210 CD PRO A 15 -6.586 2.877 0.404 1.00 0.00 C ATOM 0 HA PRO A 15 -4.400 1.030 -1.077 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.725 1.625 1.505 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.782 2.897 0.301 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.930 2.148 2.348 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.325 3.745 1.953 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.603 2.830 0.793 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.488 3.829 -0.118 1.00 0.00 H new ATOM 215 N THR A 16 -6.013 -1.059 -0.286 1.00 0.00 N ATOM 216 CA THR A 16 -6.501 -2.358 0.148 1.00 0.00 C ATOM 217 C THR A 16 -5.387 -3.284 0.611 1.00 0.00 C ATOM 218 O THR A 16 -5.501 -3.868 1.685 1.00 0.00 O ATOM 219 CB THR A 16 -7.313 -2.986 -0.989 1.00 0.00 C ATOM 220 OG1 THR A 16 -6.688 -2.684 -2.224 1.00 0.00 O ATOM 221 CG2 THR A 16 -8.729 -2.408 -0.975 1.00 0.00 C ATOM 0 H THR A 16 -6.379 -0.802 -1.202 1.00 0.00 H new ATOM 0 HA THR A 16 -7.138 -2.209 1.020 1.00 0.00 H new ATOM 0 HB THR A 16 -7.362 -4.067 -0.859 1.00 0.00 H new ATOM 0 HG1 THR A 16 -7.201 -3.084 -2.957 1.00 0.00 H new ATOM 0 HG21 THR A 16 -9.311 -2.852 -1.783 1.00 0.00 H new ATOM 0 HG22 THR A 16 -9.204 -2.632 -0.020 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.682 -1.328 -1.113 1.00 0.00 H new ATOM 229 N ALA A 17 -4.319 -3.437 -0.179 1.00 0.00 N ATOM 230 CA ALA A 17 -3.166 -4.182 0.307 1.00 0.00 C ATOM 231 C ALA A 17 -2.254 -3.317 1.149 1.00 0.00 C ATOM 232 O ALA A 17 -1.637 -3.851 2.052 1.00 0.00 O ATOM 233 CB ALA A 17 -2.320 -4.797 -0.793 1.00 0.00 C ATOM 0 H ALA A 17 -4.233 -3.067 -1.126 1.00 0.00 H new ATOM 0 HA ALA A 17 -3.602 -4.985 0.901 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.482 -5.334 -0.350 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.928 -5.489 -1.375 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.942 -4.009 -1.445 1.00 0.00 H new ATOM 239 N ALA A 18 -2.084 -2.028 0.854 1.00 0.00 N ATOM 240 CA ALA A 18 -1.047 -1.234 1.506 1.00 0.00 C ATOM 241 C ALA A 18 -1.182 -1.275 3.037 1.00 0.00 C ATOM 242 O ALA A 18 -0.215 -1.526 3.753 1.00 0.00 O ATOM 243 CB ALA A 18 -1.053 0.182 0.946 1.00 0.00 C ATOM 0 H ALA A 18 -2.646 -1.517 0.174 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.073 -1.670 1.286 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.277 0.770 1.436 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.861 0.150 -0.126 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.025 0.641 1.127 1.00 0.00 H new ATOM 249 N LEU A 19 -2.404 -1.105 3.545 1.00 0.00 N ATOM 250 CA LEU A 19 -2.737 -1.329 4.949 1.00 0.00 C ATOM 251 C LEU A 19 -2.338 -2.719 5.472 1.00 0.00 C ATOM 252 O LEU A 19 -2.113 -2.895 6.669 1.00 0.00 O ATOM 253 CB LEU A 19 -4.234 -1.070 5.120 1.00 0.00 C ATOM 254 CG LEU A 19 -5.118 -2.081 4.372 1.00 0.00 C ATOM 255 CD1 LEU A 19 -5.518 -3.262 5.254 1.00 0.00 C ATOM 256 CD2 LEU A 19 -6.409 -1.408 3.910 1.00 0.00 C ATOM 0 H LEU A 19 -3.200 -0.804 2.983 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.152 -0.638 5.555 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.481 -1.098 6.181 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.464 -0.065 4.766 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.529 -2.441 3.529 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.142 -3.949 4.682 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.622 -3.782 5.594 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.076 -2.899 6.117 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.028 -2.133 3.381 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.952 -1.030 4.776 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.169 -0.580 3.243 1.00 0.00 H new ATOM 267 N VAL A 20 -2.291 -3.724 4.596 1.00 0.00 N ATOM 268 CA VAL A 20 -1.767 -5.053 4.905 1.00 0.00 C ATOM 269 C VAL A 20 -0.250 -5.003 4.894 1.00 0.00 C ATOM 270 O VAL A 20 0.371 -5.286 5.901 1.00 0.00 O ATOM 271 CB VAL A 20 -2.258 -6.176 3.978 1.00 0.00 C ATOM 272 CG1 VAL A 20 -1.968 -7.524 4.651 1.00 0.00 C ATOM 273 CG2 VAL A 20 -3.746 -6.047 3.649 1.00 0.00 C ATOM 0 H VAL A 20 -2.622 -3.634 3.635 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.153 -5.307 5.892 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.725 -6.103 3.030 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.310 -8.334 4.006 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.896 -7.623 4.820 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.492 -7.574 5.606 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.045 -6.863 2.991 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.327 -6.091 4.570 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.927 -5.095 3.151 1.00 0.00 H new ATOM 283 N VAL A 21 0.351 -4.637 3.767 1.00 0.00 N ATOM 284 CA VAL A 21 1.777 -4.436 3.546 1.00 0.00 C ATOM 285 C VAL A 21 2.409 -3.798 4.775 1.00 0.00 C ATOM 286 O VAL A 21 3.440 -4.248 5.242 1.00 0.00 O ATOM 287 CB VAL A 21 1.992 -3.607 2.283 1.00 0.00 C ATOM 288 CG1 VAL A 21 3.474 -3.283 2.072 1.00 0.00 C ATOM 289 CG2 VAL A 21 1.451 -4.427 1.108 1.00 0.00 C ATOM 0 H VAL A 21 -0.189 -4.460 2.920 1.00 0.00 H new ATOM 0 HA VAL A 21 2.269 -5.396 3.393 1.00 0.00 H new ATOM 0 HB VAL A 21 1.471 -2.653 2.368 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.591 -2.692 1.164 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.848 -2.716 2.925 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.039 -4.210 1.977 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.586 -3.868 0.182 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.991 -5.371 1.044 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.390 -4.626 1.261 1.00 0.00 H new ATOM 299 N ALA A 22 1.738 -2.805 5.347 1.00 0.00 N ATOM 300 CA ALA A 22 2.123 -2.227 6.630 1.00 0.00 C ATOM 301 C ALA A 22 2.352 -3.304 7.715 1.00 0.00 C ATOM 302 O ALA A 22 3.432 -3.454 8.267 1.00 0.00 O ATOM 303 CB ALA A 22 1.060 -1.210 7.056 1.00 0.00 C ATOM 0 H ALA A 22 0.910 -2.377 4.934 1.00 0.00 H new ATOM 0 HA ALA A 22 3.080 -1.720 6.511 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.339 -0.772 8.014 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.987 -0.423 6.305 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.096 -1.710 7.152 1.00 0.00 H new ATOM 309 N GLN A 23 1.318 -4.069 8.040 1.00 0.00 N ATOM 310 CA GLN A 23 1.348 -5.137 9.047 1.00 0.00 C ATOM 311 C GLN A 23 2.200 -6.340 8.599 1.00 0.00 C ATOM 312 O GLN A 23 2.696 -7.095 9.431 1.00 0.00 O ATOM 313 CB GLN A 23 -0.081 -5.527 9.483 1.00 0.00 C ATOM 314 CG GLN A 23 -1.028 -5.737 8.301 1.00 0.00 C ATOM 315 CD GLN A 23 -2.494 -5.968 8.635 1.00 0.00 C ATOM 316 OE1 GLN A 23 -2.851 -6.930 9.304 1.00 0.00 O ATOM 317 NE2 GLN A 23 -3.359 -5.107 8.098 1.00 0.00 N ATOM 0 H GLN A 23 0.404 -3.965 7.600 1.00 0.00 H new ATOM 0 HA GLN A 23 1.849 -4.747 9.933 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -0.038 -6.442 10.074 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.483 -4.748 10.130 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -0.960 -4.865 7.651 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.671 -6.591 7.726 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -3.019 -4.319 7.547 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -4.361 -5.237 8.238 1.00 0.00 H new ATOM 324 N LEU A 24 2.354 -6.511 7.288 1.00 0.00 N ATOM 325 CA LEU A 24 3.066 -7.577 6.596 1.00 0.00 C ATOM 326 C LEU A 24 4.580 -7.345 6.727 1.00 0.00 C ATOM 327 O LEU A 24 5.292 -8.148 7.324 1.00 0.00 O ATOM 328 CB LEU A 24 2.498 -7.603 5.152 1.00 0.00 C ATOM 329 CG LEU A 24 3.385 -7.758 3.911 1.00 0.00 C ATOM 330 CD1 LEU A 24 4.389 -8.902 3.962 1.00 0.00 C ATOM 331 CD2 LEU A 24 2.492 -8.011 2.685 1.00 0.00 C ATOM 0 H LEU A 24 1.948 -5.848 6.628 1.00 0.00 H new ATOM 0 HA LEU A 24 2.917 -8.570 7.020 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.773 -8.417 5.119 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.941 -6.675 5.021 1.00 0.00 H new ATOM 0 HG LEU A 24 3.955 -6.830 3.859 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.964 -8.923 3.037 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.064 -8.757 4.806 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.858 -9.847 4.080 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.115 -8.122 1.798 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.913 -8.922 2.838 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.814 -7.169 2.549 1.00 0.00 H new ATOM 342 N LEU A 25 5.058 -6.244 6.156 1.00 0.00 N ATOM 343 CA LEU A 25 6.429 -5.747 6.169 1.00 0.00 C ATOM 344 C LEU A 25 6.329 -4.223 6.235 1.00 0.00 C ATOM 345 O LEU A 25 6.197 -3.568 5.201 1.00 0.00 O ATOM 346 CB LEU A 25 7.152 -6.187 4.884 1.00 0.00 C ATOM 347 CG LEU A 25 8.588 -5.629 4.785 1.00 0.00 C ATOM 348 CD1 LEU A 25 9.612 -6.684 5.212 1.00 0.00 C ATOM 349 CD2 LEU A 25 8.884 -5.144 3.362 1.00 0.00 C ATOM 0 H LEU A 25 4.444 -5.624 5.628 1.00 0.00 H new ATOM 0 HA LEU A 25 6.995 -6.138 7.015 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.187 -7.276 4.847 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.578 -5.857 4.018 1.00 0.00 H new ATOM 0 HG LEU A 25 8.667 -4.779 5.463 1.00 0.00 H new ATOM 0 HD11 LEU A 25 10.617 -6.268 5.134 1.00 0.00 H new ATOM 0 HD12 LEU A 25 9.421 -6.980 6.243 1.00 0.00 H new ATOM 0 HD13 LEU A 25 9.529 -7.556 4.563 1.00 0.00 H new ATOM 0 HD21 LEU A 25 9.901 -4.755 3.314 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.781 -5.976 2.665 1.00 0.00 H new ATOM 0 HD23 LEU A 25 8.181 -4.356 3.093 1.00 0.00 H new ATOM 360 N ARG A 26 6.321 -3.652 7.441 1.00 0.00 N ATOM 361 CA ARG A 26 6.079 -2.242 7.604 1.00 0.00 C ATOM 362 C ARG A 26 7.172 -1.422 6.928 1.00 0.00 C ATOM 363 O ARG A 26 8.273 -1.280 7.458 1.00 0.00 O ATOM 364 CB ARG A 26 5.940 -1.908 9.096 1.00 0.00 C ATOM 365 CG ARG A 26 4.783 -0.931 9.316 1.00 0.00 C ATOM 366 CD ARG A 26 4.975 -0.216 10.650 1.00 0.00 C ATOM 367 NE ARG A 26 3.785 0.563 11.035 1.00 0.00 N ATOM 368 CZ ARG A 26 2.656 0.032 11.541 1.00 0.00 C ATOM 369 NH1 ARG A 26 2.540 -1.296 11.662 1.00 0.00 N ATOM 370 NH2 ARG A 26 1.651 0.827 11.925 1.00 0.00 N ATOM 0 H ARG A 26 6.481 -4.157 8.313 1.00 0.00 H new ATOM 0 HA ARG A 26 5.142 -1.978 7.114 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.767 -2.821 9.665 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.868 -1.472 9.466 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.745 -0.205 8.503 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.834 -1.466 9.310 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.195 -0.949 11.426 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.837 0.448 10.585 1.00 0.00 H new ATOM 0 HE ARG A 26 3.819 1.575 10.909 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.306 -1.903 11.371 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.686 -1.701 12.045 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.738 1.839 11.835 1.00 0.00 H new ATOM 0 HH22 ARG A 26 0.797 0.421 12.308 1.00 0.00 H new ATOM 381 N ILE A 27 6.820 -0.748 5.827 1.00 0.00 N ATOM 382 CA ILE A 27 7.727 0.197 5.183 1.00 0.00 C ATOM 383 C ILE A 27 8.973 -0.629 4.742 1.00 0.00 C ATOM 384 O ILE A 27 8.884 -1.858 4.712 1.00 0.00 O ATOM 385 CB ILE A 27 7.872 1.463 6.080 1.00 0.00 C ATOM 386 CG1 ILE A 27 6.703 1.528 7.093 1.00 0.00 C ATOM 387 CG2 ILE A 27 7.754 2.765 5.262 1.00 0.00 C ATOM 388 CD1 ILE A 27 6.561 2.788 7.915 1.00 0.00 C ATOM 0 H ILE A 27 5.914 -0.842 5.367 1.00 0.00 H new ATOM 0 HA ILE A 27 7.385 0.658 4.256 1.00 0.00 H new ATOM 0 HB ILE A 27 8.849 1.385 6.557 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.773 1.378 6.544 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.806 0.688 7.780 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.861 3.623 5.926 1.00 0.00 H new ATOM 0 HG22 ILE A 27 8.538 2.792 4.506 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.779 2.802 4.776 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.702 2.694 8.580 1.00 0.00 H new ATOM 0 HD12 ILE A 27 7.463 2.940 8.507 1.00 0.00 H new ATOM 0 HD13 ILE A 27 6.415 3.641 7.252 1.00 0.00 H new ATOM 399 N PRO A 28 10.121 -0.078 4.325 1.00 0.00 N ATOM 400 CA PRO A 28 11.231 -0.916 3.885 1.00 0.00 C ATOM 401 C PRO A 28 12.014 -1.474 5.085 1.00 0.00 C ATOM 402 O PRO A 28 13.209 -1.203 5.189 1.00 0.00 O ATOM 403 CB PRO A 28 12.071 -0.014 2.977 1.00 0.00 C ATOM 404 CG PRO A 28 11.858 1.364 3.595 1.00 0.00 C ATOM 405 CD PRO A 28 10.397 1.312 4.038 1.00 0.00 C ATOM 0 HA PRO A 28 10.902 -1.803 3.343 1.00 0.00 H new ATOM 0 HB2 PRO A 28 13.122 -0.302 2.979 1.00 0.00 H new ATOM 0 HB3 PRO A 28 11.732 -0.052 1.942 1.00 0.00 H new ATOM 0 HG2 PRO A 28 12.530 1.539 4.435 1.00 0.00 H new ATOM 0 HG3 PRO A 28 12.034 2.163 2.874 1.00 0.00 H new ATOM 0 HD2 PRO A 28 10.233 1.933 4.919 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.738 1.688 3.256 1.00 0.00 H new ATOM 410 N GLN A 29 11.353 -2.229 5.976 1.00 0.00 N ATOM 411 CA GLN A 29 11.900 -2.886 7.165 1.00 0.00 C ATOM 412 C GLN A 29 10.743 -3.380 8.041 1.00 0.00 C ATOM 413 CB GLN A 29 12.908 -2.013 7.940 1.00 0.00 C ATOM 414 CG GLN A 29 12.320 -0.649 8.330 1.00 0.00 C ATOM 415 CD GLN A 29 13.355 0.468 8.293 1.00 0.00 C ATOM 416 OE1 GLN A 29 13.590 1.151 9.283 1.00 0.00 O ATOM 417 NE2 GLN A 29 13.977 0.683 7.137 1.00 0.00 N ATOM 0 H GLN A 29 10.354 -2.406 5.874 1.00 0.00 H new ATOM 0 HA GLN A 29 12.488 -3.744 6.840 1.00 0.00 H new ATOM 0 HB2 GLN A 29 13.225 -2.540 8.840 1.00 0.00 H new ATOM 0 HB3 GLN A 29 13.798 -1.861 7.330 1.00 0.00 H new ATOM 0 HG2 GLN A 29 11.502 -0.403 7.653 1.00 0.00 H new ATOM 0 HG3 GLN A 29 11.896 -0.713 9.332 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.764 0.101 6.327 1.00 0.00 H new ATOM 0 HE22 GLN A 29 14.667 1.430 7.060 1.00 0.00 H new TER 424 GLN A 29