USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 317 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 SER N :NH3+ -103:sc= 0.0483 (180deg=0) USER MOD Single : A 1 SER OG : rot -161:sc= 0.119 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.31) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.169 X(o=-0.17,f=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.0062) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.497 X(o=-0.5,f=-0.44) USER MOD Single : A 16 ASN : amide:sc= 0.436 X(o=0.44,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 159:sc= -0.796 (180deg=-0.954) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 13.799 -3.791 -9.056 1.00 0.00 N ATOM 2 CA SER A 1 13.974 -4.997 -8.176 1.00 0.00 C ATOM 3 C SER A 1 13.006 -6.119 -8.603 1.00 0.00 C ATOM 4 O SER A 1 11.954 -5.859 -9.168 1.00 0.00 O ATOM 5 CB SER A 1 13.707 -4.617 -6.705 1.00 0.00 C ATOM 6 OG SER A 1 12.417 -4.021 -6.583 1.00 0.00 O ATOM 0 H1 SER A 1 14.576 -3.749 -9.746 1.00 0.00 H new ATOM 0 H2 SER A 1 12.892 -3.858 -9.560 1.00 0.00 H new ATOM 0 H3 SER A 1 13.808 -2.931 -8.472 1.00 0.00 H new ATOM 0 HA SER A 1 14.998 -5.356 -8.278 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.768 -5.504 -6.075 1.00 0.00 H new ATOM 0 HB3 SER A 1 14.472 -3.924 -6.355 1.00 0.00 H new ATOM 0 HG SER A 1 12.369 -3.513 -5.747 1.00 0.00 H new ATOM 14 N VAL A 2 13.359 -7.363 -8.316 1.00 0.00 N ATOM 15 CA VAL A 2 12.468 -8.532 -8.675 1.00 0.00 C ATOM 16 C VAL A 2 11.185 -8.454 -7.832 1.00 0.00 C ATOM 17 O VAL A 2 10.082 -8.536 -8.344 1.00 0.00 O ATOM 18 CB VAL A 2 13.205 -9.870 -8.416 1.00 0.00 C ATOM 19 CG1 VAL A 2 12.331 -11.049 -8.859 1.00 0.00 C ATOM 20 CG2 VAL A 2 14.522 -9.907 -9.206 1.00 0.00 C ATOM 0 H VAL A 2 14.228 -7.619 -7.847 1.00 0.00 H new ATOM 0 HA VAL A 2 12.213 -8.487 -9.734 1.00 0.00 H new ATOM 0 HB VAL A 2 13.412 -9.947 -7.349 1.00 0.00 H new ATOM 0 HG11 VAL A 2 12.859 -11.984 -8.672 1.00 0.00 H new ATOM 0 HG12 VAL A 2 11.397 -11.041 -8.297 1.00 0.00 H new ATOM 0 HG13 VAL A 2 12.114 -10.961 -9.924 1.00 0.00 H new ATOM 0 HG21 VAL A 2 15.033 -10.851 -9.018 1.00 0.00 H new ATOM 0 HG22 VAL A 2 14.310 -9.815 -10.271 1.00 0.00 H new ATOM 0 HG23 VAL A 2 15.159 -9.081 -8.890 1.00 0.00 H new ATOM 30 N SER A 3 11.357 -8.258 -6.555 1.00 0.00 N ATOM 31 CA SER A 3 10.210 -8.116 -5.601 1.00 0.00 C ATOM 32 C SER A 3 10.396 -6.803 -4.822 1.00 0.00 C ATOM 33 O SER A 3 11.513 -6.446 -4.466 1.00 0.00 O ATOM 34 CB SER A 3 10.193 -9.304 -4.632 1.00 0.00 C ATOM 35 OG SER A 3 9.001 -9.260 -3.853 1.00 0.00 O ATOM 0 H SER A 3 12.274 -8.187 -6.115 1.00 0.00 H new ATOM 0 HA SER A 3 9.265 -8.099 -6.143 1.00 0.00 H new ATOM 0 HB2 SER A 3 10.244 -10.241 -5.187 1.00 0.00 H new ATOM 0 HB3 SER A 3 11.067 -9.270 -3.982 1.00 0.00 H new ATOM 0 HG SER A 3 8.987 -10.019 -3.234 1.00 0.00 H new ATOM 41 N GLU A 4 9.321 -6.081 -4.558 1.00 0.00 N ATOM 42 CA GLU A 4 9.443 -4.793 -3.808 1.00 0.00 C ATOM 43 C GLU A 4 8.348 -4.698 -2.730 1.00 0.00 C ATOM 44 O GLU A 4 7.514 -3.805 -2.734 1.00 0.00 O ATOM 45 CB GLU A 4 9.371 -3.602 -4.793 1.00 0.00 C ATOM 46 CG GLU A 4 9.770 -2.280 -4.091 1.00 0.00 C ATOM 47 CD GLU A 4 11.079 -2.447 -3.296 1.00 0.00 C ATOM 48 OE1 GLU A 4 12.135 -2.329 -3.896 1.00 0.00 O ATOM 49 OE2 GLU A 4 10.995 -2.696 -2.100 1.00 0.00 O ATOM 0 H GLU A 4 8.371 -6.333 -4.832 1.00 0.00 H new ATOM 0 HA GLU A 4 10.409 -4.759 -3.304 1.00 0.00 H new ATOM 0 HB2 GLU A 4 10.034 -3.784 -5.639 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.361 -3.516 -5.193 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.890 -1.492 -4.834 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.971 -1.966 -3.420 1.00 0.00 H new ATOM 56 N ILE A 5 8.376 -5.613 -1.783 1.00 0.00 N ATOM 57 CA ILE A 5 7.375 -5.590 -0.657 1.00 0.00 C ATOM 58 C ILE A 5 8.070 -5.046 0.632 1.00 0.00 C ATOM 59 O ILE A 5 7.666 -5.345 1.745 1.00 0.00 O ATOM 60 CB ILE A 5 6.813 -7.015 -0.418 1.00 0.00 C ATOM 61 CG1 ILE A 5 6.409 -7.676 -1.755 1.00 0.00 C ATOM 62 CG2 ILE A 5 5.572 -6.941 0.489 1.00 0.00 C ATOM 63 CD1 ILE A 5 6.529 -9.198 -1.638 1.00 0.00 C ATOM 0 H ILE A 5 9.050 -6.377 -1.740 1.00 0.00 H new ATOM 0 HA ILE A 5 6.542 -4.936 -0.916 1.00 0.00 H new ATOM 0 HB ILE A 5 7.592 -7.611 0.057 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.386 -7.401 -2.013 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.049 -7.312 -2.559 1.00 0.00 H new ATOM 0 HG21 ILE A 5 5.181 -7.945 0.654 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.847 -6.497 1.446 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.808 -6.328 0.011 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.243 -9.659 -2.583 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.559 -9.465 -1.401 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.870 -9.555 -0.846 1.00 0.00 H new ATOM 75 N GLN A 6 9.106 -4.229 0.476 1.00 0.00 N ATOM 76 CA GLN A 6 9.830 -3.633 1.647 1.00 0.00 C ATOM 77 C GLN A 6 9.683 -2.105 1.565 1.00 0.00 C ATOM 78 O GLN A 6 9.119 -1.492 2.453 1.00 0.00 O ATOM 79 CB GLN A 6 11.316 -4.040 1.592 1.00 0.00 C ATOM 80 CG GLN A 6 12.030 -3.631 2.893 1.00 0.00 C ATOM 81 CD GLN A 6 12.773 -2.302 2.690 1.00 0.00 C ATOM 82 OE1 GLN A 6 12.288 -1.258 3.077 1.00 0.00 O ATOM 83 NE2 GLN A 6 13.937 -2.293 2.096 1.00 0.00 N ATOM 0 H GLN A 6 9.478 -3.952 -0.432 1.00 0.00 H new ATOM 0 HA GLN A 6 9.413 -3.993 2.588 1.00 0.00 H new ATOM 0 HB2 GLN A 6 11.400 -5.117 1.446 1.00 0.00 H new ATOM 0 HB3 GLN A 6 11.799 -3.564 0.739 1.00 0.00 H new ATOM 0 HG2 GLN A 6 11.304 -3.531 3.700 1.00 0.00 H new ATOM 0 HG3 GLN A 6 12.733 -4.408 3.191 1.00 0.00 H new ATOM 0 HE21 GLN A 6 14.349 -3.167 1.769 1.00 0.00 H new ATOM 0 HE22 GLN A 6 14.433 -1.412 1.960 1.00 0.00 H new ATOM 92 N LEU A 7 10.157 -1.500 0.484 1.00 0.00 N ATOM 93 CA LEU A 7 10.025 -0.015 0.298 1.00 0.00 C ATOM 94 C LEU A 7 8.551 0.309 -0.004 1.00 0.00 C ATOM 95 O LEU A 7 7.994 1.228 0.568 1.00 0.00 O ATOM 96 CB LEU A 7 10.909 0.455 -0.872 1.00 0.00 C ATOM 97 CG LEU A 7 12.370 0.594 -0.410 1.00 0.00 C ATOM 98 CD1 LEU A 7 13.123 -0.720 -0.644 1.00 0.00 C ATOM 99 CD2 LEU A 7 13.051 1.711 -1.207 1.00 0.00 C ATOM 0 H LEU A 7 10.632 -1.982 -0.279 1.00 0.00 H new ATOM 0 HA LEU A 7 10.347 0.499 1.204 1.00 0.00 H new ATOM 0 HB2 LEU A 7 10.846 -0.258 -1.694 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.547 1.411 -1.250 1.00 0.00 H new ATOM 0 HG LEU A 7 12.385 0.833 0.653 1.00 0.00 H new ATOM 0 HD11 LEU A 7 14.156 -0.611 -0.314 1.00 0.00 H new ATOM 0 HD12 LEU A 7 12.644 -1.520 -0.079 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.106 -0.965 -1.706 1.00 0.00 H new ATOM 0 HD21 LEU A 7 14.086 1.811 -0.881 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.027 1.467 -2.269 1.00 0.00 H new ATOM 0 HD23 LEU A 7 12.525 2.651 -1.039 1.00 0.00 H new ATOM 111 N MET A 8 7.915 -0.469 -0.878 1.00 0.00 N ATOM 112 CA MET A 8 6.462 -0.253 -1.212 1.00 0.00 C ATOM 113 C MET A 8 5.603 -0.525 0.041 1.00 0.00 C ATOM 114 O MET A 8 4.727 0.259 0.373 1.00 0.00 O ATOM 115 CB MET A 8 6.045 -1.213 -2.340 1.00 0.00 C ATOM 116 CG MET A 8 4.761 -0.713 -3.019 1.00 0.00 C ATOM 117 SD MET A 8 3.361 -1.739 -2.499 1.00 0.00 S ATOM 118 CE MET A 8 3.639 -3.117 -3.642 1.00 0.00 C ATOM 0 H MET A 8 8.351 -1.247 -1.373 1.00 0.00 H new ATOM 0 HA MET A 8 6.313 0.776 -1.540 1.00 0.00 H new ATOM 0 HB2 MET A 8 6.846 -1.291 -3.075 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.885 -2.212 -1.935 1.00 0.00 H new ATOM 0 HG2 MET A 8 4.580 0.329 -2.755 1.00 0.00 H new ATOM 0 HG3 MET A 8 4.871 -0.752 -4.103 1.00 0.00 H new ATOM 0 HE1 MET A 8 2.873 -3.877 -3.488 1.00 0.00 H new ATOM 0 HE2 MET A 8 3.589 -2.754 -4.669 1.00 0.00 H new ATOM 0 HE3 MET A 8 4.622 -3.550 -3.458 1.00 0.00 H new ATOM 128 N HIS A 9 5.870 -1.622 0.746 1.00 0.00 N ATOM 129 CA HIS A 9 5.097 -1.950 1.996 1.00 0.00 C ATOM 130 C HIS A 9 5.405 -0.925 3.119 1.00 0.00 C ATOM 131 O HIS A 9 4.609 -0.767 4.029 1.00 0.00 O ATOM 132 CB HIS A 9 5.454 -3.366 2.475 1.00 0.00 C ATOM 133 CG HIS A 9 4.321 -3.919 3.300 1.00 0.00 C ATOM 134 ND1 HIS A 9 3.182 -4.459 2.725 1.00 0.00 N ATOM 135 CD2 HIS A 9 4.135 -4.009 4.657 1.00 0.00 C ATOM 136 CE1 HIS A 9 2.367 -4.845 3.725 1.00 0.00 C ATOM 137 NE2 HIS A 9 2.901 -4.593 4.923 1.00 0.00 N ATOM 0 H HIS A 9 6.592 -2.299 0.502 1.00 0.00 H new ATOM 0 HA HIS A 9 4.033 -1.902 1.764 1.00 0.00 H new ATOM 0 HB2 HIS A 9 5.644 -4.014 1.619 1.00 0.00 H new ATOM 0 HB3 HIS A 9 6.370 -3.341 3.066 1.00 0.00 H new ATOM 0 HD2 HIS A 9 4.840 -3.677 5.405 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.400 -5.302 3.577 1.00 0.00 H new ATOM 0 HE2 HIS A 9 2.492 -4.787 5.837 1.00 0.00 H new ATOM 145 N ASN A 10 6.534 -0.225 3.056 1.00 0.00 N ATOM 146 CA ASN A 10 6.877 0.796 4.099 1.00 0.00 C ATOM 147 C ASN A 10 7.034 2.184 3.421 1.00 0.00 C ATOM 148 O ASN A 10 8.035 2.868 3.591 1.00 0.00 O ATOM 149 CB ASN A 10 8.180 0.370 4.805 1.00 0.00 C ATOM 150 CG ASN A 10 8.279 1.055 6.175 1.00 0.00 C ATOM 151 OD1 ASN A 10 7.553 0.718 7.088 1.00 0.00 O ATOM 152 ND2 ASN A 10 9.150 2.011 6.359 1.00 0.00 N ATOM 0 H ASN A 10 7.230 -0.327 2.317 1.00 0.00 H new ATOM 0 HA ASN A 10 6.085 0.866 4.844 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.200 -0.713 4.928 1.00 0.00 H new ATOM 0 HB3 ASN A 10 9.041 0.637 4.192 1.00 0.00 H new ATOM 0 HD21 ASN A 10 9.218 2.471 7.267 1.00 0.00 H new ATOM 0 HD22 ASN A 10 9.762 2.297 5.595 1.00 0.00 H new ATOM 159 N LEU A 11 6.039 2.596 2.642 1.00 0.00 N ATOM 160 CA LEU A 11 6.098 3.921 1.933 1.00 0.00 C ATOM 161 C LEU A 11 4.914 4.808 2.362 1.00 0.00 C ATOM 162 O LEU A 11 3.766 4.474 2.121 1.00 0.00 O ATOM 163 CB LEU A 11 6.037 3.687 0.412 1.00 0.00 C ATOM 164 CG LEU A 11 7.224 4.377 -0.273 1.00 0.00 C ATOM 165 CD1 LEU A 11 7.505 3.694 -1.614 1.00 0.00 C ATOM 166 CD2 LEU A 11 6.892 5.856 -0.514 1.00 0.00 C ATOM 0 H LEU A 11 5.187 2.062 2.472 1.00 0.00 H new ATOM 0 HA LEU A 11 7.029 4.423 2.194 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.055 2.618 0.199 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.100 4.076 0.013 1.00 0.00 H new ATOM 0 HG LEU A 11 8.103 4.303 0.367 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.348 4.183 -2.102 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.743 2.644 -1.445 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.624 3.768 -2.252 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.737 6.344 -1.001 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.012 5.932 -1.153 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.691 6.344 0.440 1.00 0.00 H new ATOM 178 N GLY A 12 5.195 5.942 2.982 1.00 0.00 N ATOM 179 CA GLY A 12 4.102 6.879 3.425 1.00 0.00 C ATOM 180 C GLY A 12 4.325 8.272 2.813 1.00 0.00 C ATOM 181 O GLY A 12 4.299 9.266 3.520 1.00 0.00 O ATOM 0 H GLY A 12 6.140 6.258 3.200 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.131 6.489 3.119 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.089 6.948 4.513 1.00 0.00 H new ATOM 185 N LYS A 13 4.533 8.347 1.503 1.00 0.00 N ATOM 186 CA LYS A 13 4.750 9.675 0.823 1.00 0.00 C ATOM 187 C LYS A 13 3.431 10.466 0.846 1.00 0.00 C ATOM 188 O LYS A 13 2.427 10.014 0.315 1.00 0.00 O ATOM 189 CB LYS A 13 5.203 9.450 -0.630 1.00 0.00 C ATOM 190 CG LYS A 13 5.972 10.676 -1.136 1.00 0.00 C ATOM 191 CD LYS A 13 6.183 10.558 -2.649 1.00 0.00 C ATOM 192 CE LYS A 13 7.129 11.665 -3.129 1.00 0.00 C ATOM 193 NZ LYS A 13 7.543 11.398 -4.541 1.00 0.00 N ATOM 0 H LYS A 13 4.561 7.540 0.880 1.00 0.00 H new ATOM 0 HA LYS A 13 5.524 10.236 1.347 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.835 8.564 -0.689 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.337 9.266 -1.265 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.419 11.586 -0.905 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.934 10.750 -0.629 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.599 9.580 -2.892 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.226 10.635 -3.166 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.634 12.634 -3.062 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.007 11.711 -2.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.184 12.151 -4.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.032 10.481 -4.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.701 11.376 -5.151 1.00 0.00 H new ATOM 207 N HIS A 14 3.427 11.626 1.498 1.00 0.00 N ATOM 208 CA HIS A 14 2.171 12.471 1.625 1.00 0.00 C ATOM 209 C HIS A 14 1.068 11.661 2.368 1.00 0.00 C ATOM 210 O HIS A 14 -0.118 11.846 2.134 1.00 0.00 O ATOM 211 CB HIS A 14 1.652 12.892 0.229 1.00 0.00 C ATOM 212 CG HIS A 14 2.762 13.483 -0.606 1.00 0.00 C ATOM 213 ND1 HIS A 14 3.238 12.854 -1.746 1.00 0.00 N ATOM 214 CD2 HIS A 14 3.492 14.638 -0.483 1.00 0.00 C ATOM 215 CE1 HIS A 14 4.210 13.629 -2.260 1.00 0.00 C ATOM 216 NE2 HIS A 14 4.406 14.728 -1.528 1.00 0.00 N ATOM 0 H HIS A 14 4.249 12.025 1.951 1.00 0.00 H new ATOM 0 HA HIS A 14 2.413 13.369 2.193 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.229 12.027 -0.282 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.849 13.620 0.340 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.375 15.367 0.305 1.00 0.00 H new ATOM 0 HE1 HIS A 14 4.764 13.391 -3.156 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.081 15.474 -1.698 1.00 0.00 H new ATOM 224 N LEU A 15 1.467 10.748 3.244 1.00 0.00 N ATOM 225 CA LEU A 15 0.491 9.891 3.989 1.00 0.00 C ATOM 226 C LEU A 15 0.966 9.726 5.444 1.00 0.00 C ATOM 227 O LEU A 15 2.053 9.224 5.695 1.00 0.00 O ATOM 228 CB LEU A 15 0.429 8.519 3.279 1.00 0.00 C ATOM 229 CG LEU A 15 -0.971 7.878 3.371 1.00 0.00 C ATOM 230 CD1 LEU A 15 -2.062 8.863 2.933 1.00 0.00 C ATOM 231 CD2 LEU A 15 -1.016 6.653 2.448 1.00 0.00 C ATOM 0 H LEU A 15 2.445 10.566 3.470 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.500 10.346 4.002 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.702 8.641 2.231 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.164 7.848 3.724 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.154 7.594 4.407 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.038 8.383 3.009 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.039 9.742 3.578 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.886 9.166 1.901 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.002 6.191 2.504 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.819 6.963 1.422 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.259 5.933 2.761 1.00 0.00 H new ATOM 243 N ASN A 16 0.158 10.155 6.398 1.00 0.00 N ATOM 244 CA ASN A 16 0.536 10.045 7.856 1.00 0.00 C ATOM 245 C ASN A 16 0.499 8.572 8.320 1.00 0.00 C ATOM 246 O ASN A 16 0.100 7.690 7.577 1.00 0.00 O ATOM 247 CB ASN A 16 -0.443 10.877 8.704 1.00 0.00 C ATOM 248 CG ASN A 16 0.020 12.337 8.741 1.00 0.00 C ATOM 249 OD1 ASN A 16 0.795 12.714 9.595 1.00 0.00 O ATOM 250 ND2 ASN A 16 -0.419 13.179 7.846 1.00 0.00 N ATOM 0 H ASN A 16 -0.754 10.580 6.227 1.00 0.00 H new ATOM 0 HA ASN A 16 1.550 10.424 7.983 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.447 10.814 8.285 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.495 10.476 9.716 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.111 14.151 7.866 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.071 12.865 7.127 1.00 0.00 H new ATOM 257 N SER A 17 0.914 8.306 9.551 1.00 0.00 N ATOM 258 CA SER A 17 0.913 6.892 10.091 1.00 0.00 C ATOM 259 C SER A 17 -0.512 6.322 10.124 1.00 0.00 C ATOM 260 O SER A 17 -0.745 5.197 9.718 1.00 0.00 O ATOM 261 CB SER A 17 1.527 6.858 11.503 1.00 0.00 C ATOM 262 OG SER A 17 0.848 7.781 12.351 1.00 0.00 O ATOM 0 H SER A 17 1.254 9.010 10.206 1.00 0.00 H new ATOM 0 HA SER A 17 1.517 6.274 9.427 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.456 5.852 11.916 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.587 7.108 11.454 1.00 0.00 H new ATOM 0 HG SER A 17 1.243 7.753 13.248 1.00 0.00 H new ATOM 268 N MET A 18 -1.449 7.110 10.588 1.00 0.00 N ATOM 269 CA MET A 18 -2.892 6.674 10.657 1.00 0.00 C ATOM 270 C MET A 18 -3.551 6.678 9.260 1.00 0.00 C ATOM 271 O MET A 18 -4.509 5.960 9.022 1.00 0.00 O ATOM 272 CB MET A 18 -3.667 7.604 11.603 1.00 0.00 C ATOM 273 CG MET A 18 -4.857 6.852 12.207 1.00 0.00 C ATOM 274 SD MET A 18 -5.753 7.946 13.336 1.00 0.00 S ATOM 275 CE MET A 18 -6.893 6.705 13.992 1.00 0.00 C ATOM 0 H MET A 18 -1.279 8.056 10.930 1.00 0.00 H new ATOM 0 HA MET A 18 -2.921 5.653 11.038 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.010 7.961 12.396 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.017 8.482 11.059 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.522 6.506 11.415 1.00 0.00 H new ATOM 0 HG3 MET A 18 -4.509 5.968 12.741 1.00 0.00 H new ATOM 0 HE1 MET A 18 -7.554 7.169 14.724 1.00 0.00 H new ATOM 0 HE2 MET A 18 -7.487 6.290 13.178 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.326 5.907 14.471 1.00 0.00 H new ATOM 285 N GLU A 19 -3.032 7.463 8.350 1.00 0.00 N ATOM 286 CA GLU A 19 -3.588 7.526 6.953 1.00 0.00 C ATOM 287 C GLU A 19 -3.015 6.369 6.114 1.00 0.00 C ATOM 288 O GLU A 19 -3.716 5.788 5.303 1.00 0.00 O ATOM 289 CB GLU A 19 -3.192 8.850 6.283 1.00 0.00 C ATOM 290 CG GLU A 19 -3.723 10.047 7.086 1.00 0.00 C ATOM 291 CD GLU A 19 -3.545 11.335 6.271 1.00 0.00 C ATOM 292 OE1 GLU A 19 -2.408 11.741 6.072 1.00 0.00 O ATOM 293 OE2 GLU A 19 -4.546 11.894 5.861 1.00 0.00 O ATOM 0 H GLU A 19 -2.233 8.075 8.514 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.674 7.451 7.010 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.107 8.912 6.203 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.588 8.882 5.268 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.776 9.899 7.325 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.190 10.128 8.033 1.00 0.00 H new ATOM 300 N ARG A 20 -1.739 6.052 6.294 1.00 0.00 N ATOM 301 CA ARG A 20 -1.091 4.957 5.501 1.00 0.00 C ATOM 302 C ARG A 20 -1.565 3.582 5.948 1.00 0.00 C ATOM 303 O ARG A 20 -1.855 2.746 5.130 1.00 0.00 O ATOM 304 CB ARG A 20 0.445 5.066 5.607 1.00 0.00 C ATOM 305 CG ARG A 20 1.123 4.672 4.282 1.00 0.00 C ATOM 306 CD ARG A 20 0.769 3.228 3.909 1.00 0.00 C ATOM 307 NE ARG A 20 1.785 2.686 2.965 1.00 0.00 N ATOM 308 CZ ARG A 20 2.497 1.649 3.305 1.00 0.00 C ATOM 309 NH1 ARG A 20 3.429 1.776 4.218 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.276 0.490 2.734 1.00 0.00 N ATOM 0 H ARG A 20 -1.123 6.514 6.963 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.385 5.077 4.458 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.723 6.086 5.871 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.804 4.420 6.408 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.805 5.348 3.488 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.204 4.776 4.374 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.728 2.611 4.807 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.220 3.193 3.452 1.00 0.00 H new ATOM 0 HE ARG A 20 1.923 3.125 2.055 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.593 2.682 4.657 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.990 0.969 4.489 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.548 0.401 2.025 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.832 -0.323 2.999 1.00 0.00 H new ATOM 324 N VAL A 21 -1.662 3.359 7.219 1.00 0.00 N ATOM 325 CA VAL A 21 -2.151 2.027 7.757 1.00 0.00 C ATOM 326 C VAL A 21 -3.528 1.667 7.147 1.00 0.00 C ATOM 327 O VAL A 21 -3.778 0.524 6.811 1.00 0.00 O ATOM 328 CB VAL A 21 -2.225 2.103 9.298 1.00 0.00 C ATOM 329 CG1 VAL A 21 -3.150 3.254 9.715 1.00 0.00 C ATOM 330 CG2 VAL A 21 -2.750 0.782 9.881 1.00 0.00 C ATOM 0 H VAL A 21 -1.424 4.043 7.938 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.453 1.239 7.474 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.222 2.281 9.686 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.200 3.305 10.803 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.759 4.194 9.325 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.149 3.082 9.314 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.795 0.856 10.968 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.748 0.583 9.490 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.081 -0.031 9.600 1.00 0.00 H new ATOM 340 N GLU A 22 -4.376 2.650 6.971 1.00 0.00 N ATOM 341 CA GLU A 22 -5.724 2.428 6.344 1.00 0.00 C ATOM 342 C GLU A 22 -5.533 2.321 4.816 1.00 0.00 C ATOM 343 O GLU A 22 -6.074 1.431 4.191 1.00 0.00 O ATOM 344 CB GLU A 22 -6.662 3.604 6.703 1.00 0.00 C ATOM 345 CG GLU A 22 -8.047 3.465 6.020 1.00 0.00 C ATOM 346 CD GLU A 22 -8.622 2.040 6.164 1.00 0.00 C ATOM 347 OE1 GLU A 22 -8.793 1.585 7.285 1.00 0.00 O ATOM 348 OE2 GLU A 22 -8.888 1.434 5.143 1.00 0.00 O ATOM 0 H GLU A 22 -4.191 3.616 7.239 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.177 1.510 6.717 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.793 3.648 7.784 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.200 4.543 6.400 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.741 4.182 6.458 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -7.957 3.714 4.963 1.00 0.00 H new ATOM 355 N TRP A 23 -4.732 3.206 4.232 1.00 0.00 N ATOM 356 CA TRP A 23 -4.439 3.168 2.752 1.00 0.00 C ATOM 357 C TRP A 23 -3.843 1.789 2.385 1.00 0.00 C ATOM 358 O TRP A 23 -4.298 1.148 1.466 1.00 0.00 O ATOM 359 CB TRP A 23 -3.417 4.280 2.431 1.00 0.00 C ATOM 360 CG TRP A 23 -3.026 4.257 0.983 1.00 0.00 C ATOM 361 CD1 TRP A 23 -3.670 4.908 -0.011 1.00 0.00 C ATOM 362 CD2 TRP A 23 -1.904 3.563 0.357 1.00 0.00 C ATOM 363 NE1 TRP A 23 -3.020 4.655 -1.203 1.00 0.00 N ATOM 364 CE2 TRP A 23 -1.926 3.834 -1.027 1.00 0.00 C ATOM 365 CE3 TRP A 23 -0.883 2.733 0.852 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -0.971 3.302 -1.891 1.00 0.00 C ATOM 367 CZ3 TRP A 23 0.081 2.197 -0.014 1.00 0.00 C ATOM 368 CH2 TRP A 23 0.036 2.480 -1.383 1.00 0.00 C ATOM 0 H TRP A 23 -4.264 3.963 4.731 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.353 3.325 2.179 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.843 5.252 2.680 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.530 4.153 3.052 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.549 5.525 0.107 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -3.314 5.030 -2.105 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -0.841 2.506 1.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.010 3.524 -2.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.862 1.563 0.378 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.780 2.063 -2.046 1.00 0.00 H new ATOM 379 N LEU A 24 -2.837 1.358 3.126 1.00 0.00 N ATOM 380 CA LEU A 24 -2.160 0.034 2.906 1.00 0.00 C ATOM 381 C LEU A 24 -3.172 -1.109 3.164 1.00 0.00 C ATOM 382 O LEU A 24 -3.281 -2.026 2.364 1.00 0.00 O ATOM 383 CB LEU A 24 -0.937 -0.029 3.874 1.00 0.00 C ATOM 384 CG LEU A 24 -0.538 -1.464 4.267 1.00 0.00 C ATOM 385 CD1 LEU A 24 -0.122 -2.270 3.029 1.00 0.00 C ATOM 386 CD2 LEU A 24 0.643 -1.405 5.241 1.00 0.00 C ATOM 0 H LEU A 24 -2.447 1.893 3.902 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.808 -0.078 1.881 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.085 0.460 3.402 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.169 0.535 4.777 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.395 -1.951 4.733 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.156 -3.280 3.329 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.955 -2.316 2.328 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.729 -1.787 2.550 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.932 -2.417 5.524 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.486 -0.908 4.761 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.353 -0.848 6.132 1.00 0.00 H new ATOM 398 N ARG A 25 -3.921 -1.040 4.259 1.00 0.00 N ATOM 399 CA ARG A 25 -4.949 -2.096 4.580 1.00 0.00 C ATOM 400 C ARG A 25 -5.997 -2.163 3.442 1.00 0.00 C ATOM 401 O ARG A 25 -6.341 -3.240 2.982 1.00 0.00 O ATOM 402 CB ARG A 25 -5.627 -1.745 5.919 1.00 0.00 C ATOM 403 CG ARG A 25 -6.682 -2.801 6.295 1.00 0.00 C ATOM 404 CD ARG A 25 -8.012 -2.111 6.624 1.00 0.00 C ATOM 405 NE ARG A 25 -8.562 -1.460 5.396 1.00 0.00 N ATOM 406 CZ ARG A 25 -9.600 -1.963 4.786 1.00 0.00 C ATOM 407 NH1 ARG A 25 -9.444 -2.941 3.924 1.00 0.00 N ATOM 408 NH2 ARG A 25 -10.792 -1.477 5.031 1.00 0.00 N ATOM 0 H ARG A 25 -3.859 -0.289 4.946 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.469 -3.071 4.667 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.875 -1.680 6.706 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.098 -0.765 5.847 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.819 -3.501 5.471 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.340 -3.381 7.153 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.724 -2.840 7.011 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.862 -1.366 7.406 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.122 -0.615 5.032 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.512 -3.307 3.731 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.255 -3.335 3.447 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.904 -0.711 5.695 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.608 -1.865 4.558 1.00 0.00 H new ATOM 422 N LYS A 26 -6.481 -1.019 2.978 1.00 0.00 N ATOM 423 CA LYS A 26 -7.483 -0.999 1.857 1.00 0.00 C ATOM 424 C LYS A 26 -6.797 -1.361 0.524 1.00 0.00 C ATOM 425 O LYS A 26 -7.417 -1.969 -0.324 1.00 0.00 O ATOM 426 CB LYS A 26 -8.130 0.396 1.736 1.00 0.00 C ATOM 427 CG LYS A 26 -9.589 0.359 2.230 1.00 0.00 C ATOM 428 CD LYS A 26 -10.440 -0.608 1.383 1.00 0.00 C ATOM 429 CE LYS A 26 -10.985 0.108 0.137 1.00 0.00 C ATOM 430 NZ LYS A 26 -10.196 -0.298 -1.064 1.00 0.00 N ATOM 0 H LYS A 26 -6.220 -0.099 3.333 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.257 -1.734 2.078 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.561 1.119 2.320 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.099 0.729 0.698 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.614 0.050 3.275 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.017 1.360 2.183 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.837 -1.465 1.083 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -11.267 -0.993 1.980 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -12.037 -0.141 -0.006 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.928 1.188 0.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.753 -0.116 -1.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.313 0.251 -1.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.971 -1.312 -1.005 1.00 0.00 H new ATOM 444 N LYS A 27 -5.524 -0.999 0.342 1.00 0.00 N ATOM 445 CA LYS A 27 -4.781 -1.326 -0.935 1.00 0.00 C ATOM 446 C LYS A 27 -4.738 -2.841 -1.178 1.00 0.00 C ATOM 447 O LYS A 27 -4.781 -3.289 -2.313 1.00 0.00 O ATOM 448 CB LYS A 27 -3.351 -0.757 -0.888 1.00 0.00 C ATOM 449 CG LYS A 27 -2.978 -0.180 -2.262 1.00 0.00 C ATOM 450 CD LYS A 27 -3.389 1.298 -2.343 1.00 0.00 C ATOM 451 CE LYS A 27 -4.770 1.445 -2.994 1.00 0.00 C ATOM 452 NZ LYS A 27 -5.768 1.893 -1.975 1.00 0.00 N ATOM 0 H LYS A 27 -4.973 -0.489 1.032 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.319 -0.862 -1.762 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.283 0.020 -0.126 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.647 -1.540 -0.608 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.905 -0.277 -2.427 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.474 -0.747 -3.050 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.406 1.731 -1.343 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.650 1.855 -2.919 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.722 2.166 -3.810 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.081 0.494 -3.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.702 1.991 -2.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.823 1.190 -1.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.475 2.810 -1.582 1.00 0.00 H new ATOM 466 N LEU A 28 -4.701 -3.614 -0.114 1.00 0.00 N ATOM 467 CA LEU A 28 -4.708 -5.117 -0.217 1.00 0.00 C ATOM 468 C LEU A 28 -5.994 -5.565 -0.953 1.00 0.00 C ATOM 469 O LEU A 28 -5.959 -6.463 -1.777 1.00 0.00 O ATOM 470 CB LEU A 28 -4.675 -5.724 1.197 1.00 0.00 C ATOM 471 CG LEU A 28 -4.059 -7.131 1.152 1.00 0.00 C ATOM 472 CD1 LEU A 28 -2.833 -7.186 2.068 1.00 0.00 C ATOM 473 CD2 LEU A 28 -5.093 -8.159 1.626 1.00 0.00 C ATOM 0 H LEU A 28 -4.665 -3.260 0.842 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.834 -5.458 -0.772 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.094 -5.085 1.862 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.685 -5.773 1.604 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.759 -7.359 0.129 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.398 -8.185 2.034 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.095 -6.457 1.732 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.132 -6.955 3.090 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.655 -9.157 1.594 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.394 -7.928 2.648 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.966 -8.124 0.974 1.00 0.00 H new ATOM 485 N GLN A 29 -7.111 -4.901 -0.681 1.00 0.00 N ATOM 486 CA GLN A 29 -8.404 -5.210 -1.368 1.00 0.00 C ATOM 487 C GLN A 29 -8.796 -3.970 -2.209 1.00 0.00 C ATOM 488 O GLN A 29 -9.881 -3.420 -2.080 1.00 0.00 O ATOM 489 CB GLN A 29 -9.482 -5.525 -0.315 1.00 0.00 C ATOM 490 CG GLN A 29 -9.249 -6.925 0.265 1.00 0.00 C ATOM 491 CD GLN A 29 -10.350 -7.251 1.279 1.00 0.00 C ATOM 492 OE1 GLN A 29 -10.288 -6.826 2.416 1.00 0.00 O ATOM 493 NE2 GLN A 29 -11.366 -7.990 0.918 1.00 0.00 N ATOM 0 H GLN A 29 -7.170 -4.146 0.003 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.307 -6.080 -2.018 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.453 -4.782 0.482 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.472 -5.469 -0.767 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.247 -7.665 -0.535 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.272 -6.972 0.746 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.422 -8.349 -0.035 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.102 -8.208 1.589 1.00 0.00 H new ATOM 502 N ASP A 30 -7.888 -3.523 -3.061 1.00 0.00 N ATOM 503 CA ASP A 30 -8.141 -2.322 -3.927 1.00 0.00 C ATOM 504 C ASP A 30 -7.341 -2.455 -5.211 1.00 0.00 C ATOM 505 O ASP A 30 -7.902 -2.499 -6.285 1.00 0.00 O ATOM 506 CB ASP A 30 -7.734 -1.034 -3.190 1.00 0.00 C ATOM 507 CG ASP A 30 -8.207 0.197 -3.971 1.00 0.00 C ATOM 508 OD1 ASP A 30 -9.360 0.560 -3.826 1.00 0.00 O ATOM 509 OD2 ASP A 30 -7.401 0.760 -4.691 1.00 0.00 O ATOM 0 H ASP A 30 -6.971 -3.950 -3.191 1.00 0.00 H new ATOM 0 HA ASP A 30 -9.204 -2.267 -4.160 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -8.167 -1.027 -2.190 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -6.651 -1.003 -3.069 1.00 0.00 H new ATOM 514 N VAL A 31 -6.031 -2.520 -5.077 1.00 0.00 N ATOM 515 CA VAL A 31 -5.090 -2.662 -6.256 1.00 0.00 C ATOM 516 C VAL A 31 -5.503 -1.676 -7.380 1.00 0.00 C ATOM 517 O VAL A 31 -5.616 -2.028 -8.545 1.00 0.00 O ATOM 518 CB VAL A 31 -5.149 -4.115 -6.741 1.00 0.00 C ATOM 519 CG1 VAL A 31 -4.101 -4.348 -7.838 1.00 0.00 C ATOM 520 CG2 VAL A 31 -4.876 -5.062 -5.565 1.00 0.00 C ATOM 0 H VAL A 31 -5.558 -2.480 -4.174 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.067 -2.421 -5.966 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.141 -4.312 -7.147 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.151 -5.383 -8.175 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.299 -3.682 -8.678 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.107 -4.144 -7.441 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.918 -6.094 -5.912 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.887 -4.857 -5.155 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.628 -4.908 -4.792 1.00 0.00 H new ATOM 530 N HIS A 32 -5.767 -0.450 -6.981 1.00 0.00 N ATOM 531 CA HIS A 32 -6.232 0.655 -7.906 1.00 0.00 C ATOM 532 C HIS A 32 -7.699 0.392 -8.314 1.00 0.00 C ATOM 533 O HIS A 32 -8.588 1.119 -7.907 1.00 0.00 O ATOM 534 CB HIS A 32 -5.332 0.783 -9.160 1.00 0.00 C ATOM 535 CG HIS A 32 -3.907 1.042 -8.745 1.00 0.00 C ATOM 536 ND1 HIS A 32 -3.464 2.299 -8.366 1.00 0.00 N ATOM 537 CD2 HIS A 32 -2.818 0.213 -8.640 1.00 0.00 C ATOM 538 CE1 HIS A 32 -2.159 2.190 -8.054 1.00 0.00 C ATOM 539 NE2 HIS A 32 -1.716 0.939 -8.203 1.00 0.00 N ATOM 0 H HIS A 32 -5.676 -0.153 -6.009 1.00 0.00 H new ATOM 0 HA HIS A 32 -6.161 1.601 -7.370 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.387 -0.130 -9.752 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -5.689 1.595 -9.793 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.817 -0.844 -8.863 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.545 3.014 -7.723 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.772 0.591 -8.033 1.00 0.00 H new ATOM 547 N ASN A 33 -7.948 -0.644 -9.101 1.00 0.00 N ATOM 548 CA ASN A 33 -9.351 -0.983 -9.541 1.00 0.00 C ATOM 549 C ASN A 33 -9.681 -2.494 -9.329 1.00 0.00 C ATOM 550 O ASN A 33 -10.780 -2.922 -9.647 1.00 0.00 O ATOM 551 CB ASN A 33 -9.518 -0.614 -11.031 1.00 0.00 C ATOM 552 CG ASN A 33 -8.462 -1.331 -11.892 1.00 0.00 C ATOM 553 OD1 ASN A 33 -8.695 -2.420 -12.374 1.00 0.00 O ATOM 554 ND2 ASN A 33 -7.303 -0.763 -12.103 1.00 0.00 N ATOM 0 H ASN A 33 -7.230 -1.273 -9.459 1.00 0.00 H new ATOM 0 HA ASN A 33 -10.046 -0.409 -8.929 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -10.517 -0.889 -11.369 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.425 0.465 -11.156 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.599 -1.235 -12.671 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -7.103 0.152 -11.700 1.00 0.00 H new ATOM 561 N PHE A 34 -8.760 -3.298 -8.796 1.00 0.00 N ATOM 562 CA PHE A 34 -9.037 -4.757 -8.573 1.00 0.00 C ATOM 563 C PHE A 34 -9.311 -5.015 -7.072 1.00 0.00 C ATOM 564 O PHE A 34 -8.405 -5.297 -6.297 1.00 0.00 O ATOM 565 CB PHE A 34 -7.826 -5.580 -9.063 1.00 0.00 C ATOM 566 CG PHE A 34 -8.117 -7.066 -8.961 1.00 0.00 C ATOM 567 CD1 PHE A 34 -8.987 -7.678 -9.872 1.00 0.00 C ATOM 568 CD2 PHE A 34 -7.510 -7.830 -7.954 1.00 0.00 C ATOM 569 CE1 PHE A 34 -9.250 -9.048 -9.776 1.00 0.00 C ATOM 570 CE2 PHE A 34 -7.773 -9.199 -7.861 1.00 0.00 C ATOM 571 CZ PHE A 34 -8.642 -9.808 -8.771 1.00 0.00 C ATOM 0 H PHE A 34 -7.830 -2.993 -8.509 1.00 0.00 H new ATOM 0 HA PHE A 34 -9.920 -5.060 -9.135 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -7.595 -5.319 -10.096 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -6.947 -5.334 -8.468 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -9.455 -7.092 -10.649 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -6.839 -7.360 -7.250 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -9.922 -9.519 -10.478 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -7.305 -9.787 -7.086 1.00 0.00 H new ATOM 0 HZ PHE A 34 -8.844 -10.866 -8.698 1.00 0.00 H new ATOM 581 N VAL A 35 -10.567 -4.930 -6.671 1.00 0.00 N ATOM 582 CA VAL A 35 -10.946 -5.178 -5.234 1.00 0.00 C ATOM 583 C VAL A 35 -11.405 -6.656 -5.107 1.00 0.00 C ATOM 584 O VAL A 35 -12.558 -6.947 -4.815 1.00 0.00 O ATOM 585 CB VAL A 35 -12.075 -4.194 -4.817 1.00 0.00 C ATOM 586 CG1 VAL A 35 -12.466 -4.417 -3.345 1.00 0.00 C ATOM 587 CG2 VAL A 35 -11.599 -2.741 -4.990 1.00 0.00 C ATOM 0 H VAL A 35 -11.349 -4.698 -7.283 1.00 0.00 H new ATOM 0 HA VAL A 35 -10.099 -5.008 -4.570 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.940 -4.378 -5.454 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -13.257 -3.720 -3.069 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -12.821 -5.439 -3.214 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.597 -4.250 -2.708 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -12.397 -2.059 -4.695 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -10.724 -2.568 -4.364 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -11.339 -2.565 -6.034 1.00 0.00 H new ATOM 597 N ALA A 36 -10.496 -7.591 -5.348 1.00 0.00 N ATOM 598 CA ALA A 36 -10.835 -9.048 -5.269 1.00 0.00 C ATOM 599 C ALA A 36 -9.532 -9.865 -5.046 1.00 0.00 C ATOM 600 O ALA A 36 -8.598 -9.379 -4.424 1.00 0.00 O ATOM 601 CB ALA A 36 -11.541 -9.451 -6.580 1.00 0.00 C ATOM 0 H ALA A 36 -9.527 -7.395 -5.598 1.00 0.00 H new ATOM 0 HA ALA A 36 -11.504 -9.252 -4.433 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -11.797 -10.510 -6.545 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -12.450 -8.861 -6.700 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -10.875 -9.267 -7.423 1.00 0.00 H new ATOM 607 N LEU A 37 -9.467 -11.092 -5.538 1.00 0.00 N ATOM 608 CA LEU A 37 -8.241 -11.946 -5.362 1.00 0.00 C ATOM 609 C LEU A 37 -7.769 -12.477 -6.731 1.00 0.00 C ATOM 610 O LEU A 37 -6.603 -12.294 -7.038 1.00 0.00 O ATOM 611 CB LEU A 37 -8.565 -13.126 -4.426 1.00 0.00 C ATOM 612 CG LEU A 37 -8.079 -12.817 -3.002 1.00 0.00 C ATOM 613 CD1 LEU A 37 -8.825 -13.706 -2.002 1.00 0.00 C ATOM 614 CD2 LEU A 37 -6.574 -13.092 -2.900 1.00 0.00 C ATOM 615 OXT LEU A 37 -8.577 -13.053 -7.451 1.00 0.00 O ATOM 0 H LEU A 37 -10.222 -11.539 -6.059 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.445 -11.345 -4.922 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -9.639 -13.312 -4.420 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -8.087 -14.034 -4.793 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.273 -11.769 -2.775 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.480 -13.486 -0.992 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -9.895 -13.511 -2.070 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -8.631 -14.754 -2.232 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.232 -12.872 -1.889 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -6.379 -14.140 -3.129 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -6.040 -12.460 -3.609 1.00 0.00 H new TER 627 LEU A 37