USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 248 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 Set 1.1: A 7 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 11 ASN : amide:sc= -0.14 K(o=-0.14,f=-0.72) USER MOD Single : A 1 HIS : no HD1:sc= -0.133 X(o=-0.13,f=-0.13) USER MOD Single : A 1 HIS N :NH3+ -136:sc= 0.081 (180deg=-0.196) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 1:sc= 0.155 USER MOD Single : A 16 ASN : amide:sc= -0.26 K(o=-0.26,f=-0.94!) USER MOD Single : A 24 ASN :FLIP amide:sc= -3.04 F(o=-3.9,f=-3) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 97:sc= 0.455 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 0.048 -27.321 -10.211 1.00 0.00 N ATOM 2 CA HIS A 1 -0.779 -26.461 -9.380 1.00 0.00 C ATOM 3 C HIS A 1 -0.667 -25.023 -9.825 1.00 0.00 C ATOM 4 O HIS A 1 0.214 -24.718 -10.613 1.00 0.00 O ATOM 5 CB HIS A 1 -0.319 -26.600 -7.907 1.00 0.00 C ATOM 6 CG HIS A 1 -0.416 -28.032 -7.442 1.00 0.00 C ATOM 7 ND1 HIS A 1 -1.538 -28.716 -7.396 1.00 0.00 N ATOM 8 CD2 HIS A 1 0.608 -28.800 -7.014 1.00 0.00 C ATOM 9 CE1 HIS A 1 -1.303 -29.912 -6.956 1.00 0.00 C ATOM 10 NE2 HIS A 1 -0.078 -30.029 -6.716 1.00 0.00 N ATOM 0 H1 HIS A 1 -0.485 -28.178 -10.462 1.00 0.00 H new ATOM 0 H2 HIS A 1 0.315 -26.813 -11.078 1.00 0.00 H new ATOM 0 H3 HIS A 1 0.907 -27.588 -9.688 1.00 0.00 H new ATOM 0 HA HIS A 1 -1.822 -26.762 -9.474 1.00 0.00 H new ATOM 0 HB2 HIS A 1 0.709 -26.251 -7.809 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -0.933 -25.965 -7.269 1.00 0.00 H new ATOM 0 HD2 HIS A 1 1.656 -28.558 -6.921 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -2.044 -30.685 -6.818 1.00 0.00 H new ATOM 0 HE2 HIS A 1 0.368 -30.874 -6.360 1.00 0.00 H new ATOM 18 N ALA A 2 -1.555 -24.127 -9.336 1.00 0.00 N ATOM 19 CA ALA A 2 -1.481 -22.728 -9.746 1.00 0.00 C ATOM 20 C ALA A 2 -0.232 -22.089 -9.182 1.00 0.00 C ATOM 21 O ALA A 2 0.507 -21.479 -9.937 1.00 0.00 O ATOM 22 CB ALA A 2 -2.721 -21.923 -9.277 1.00 0.00 C ATOM 0 H ALA A 2 -2.303 -24.348 -8.679 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.453 -22.709 -10.835 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.627 -20.887 -9.602 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -3.622 -22.358 -9.709 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -2.787 -21.957 -8.190 1.00 0.00 H new ATOM 28 N ASP A 3 0.015 -22.212 -7.856 1.00 0.00 N ATOM 29 CA ASP A 3 1.159 -21.530 -7.253 1.00 0.00 C ATOM 30 C ASP A 3 1.508 -22.128 -5.905 1.00 0.00 C ATOM 31 O ASP A 3 2.596 -22.668 -5.773 1.00 0.00 O ATOM 32 CB ASP A 3 0.859 -20.014 -7.123 1.00 0.00 C ATOM 33 CG ASP A 3 1.957 -19.319 -6.359 1.00 0.00 C ATOM 34 OD1 ASP A 3 3.043 -19.094 -6.957 1.00 0.00 O ATOM 35 OD2 ASP A 3 1.746 -18.995 -5.160 1.00 0.00 O ATOM 0 H ASP A 3 -0.550 -22.762 -7.209 1.00 0.00 H new ATOM 0 HA ASP A 3 2.023 -21.665 -7.903 1.00 0.00 H new ATOM 0 HB2 ASP A 3 0.762 -19.571 -8.114 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -0.094 -19.869 -6.614 1.00 0.00 H new ATOM 40 N GLY A 4 0.617 -22.036 -4.890 1.00 0.00 N ATOM 41 CA GLY A 4 0.927 -22.580 -3.570 1.00 0.00 C ATOM 42 C GLY A 4 0.311 -21.710 -2.501 1.00 0.00 C ATOM 43 O GLY A 4 -0.444 -22.212 -1.683 1.00 0.00 O ATOM 0 H GLY A 4 -0.301 -21.598 -4.967 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.546 -23.598 -3.487 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.007 -22.632 -3.432 1.00 0.00 H new ATOM 47 N SER A 5 0.639 -20.397 -2.507 1.00 0.00 N ATOM 48 CA SER A 5 0.085 -19.477 -1.516 1.00 0.00 C ATOM 49 C SER A 5 -0.165 -18.144 -2.177 1.00 0.00 C ATOM 50 O SER A 5 0.364 -17.132 -1.746 1.00 0.00 O ATOM 51 CB SER A 5 1.060 -19.372 -0.317 1.00 0.00 C ATOM 52 OG SER A 5 1.201 -20.677 0.272 1.00 0.00 O ATOM 0 H SER A 5 1.274 -19.967 -3.179 1.00 0.00 H new ATOM 0 HA SER A 5 -0.867 -19.840 -1.129 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.029 -18.999 -0.648 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.680 -18.663 0.419 1.00 0.00 H new ATOM 0 HG SER A 5 1.817 -20.628 1.032 1.00 0.00 H new ATOM 58 N PHE A 6 -0.990 -18.144 -3.251 1.00 0.00 N ATOM 59 CA PHE A 6 -1.287 -16.890 -3.939 1.00 0.00 C ATOM 60 C PHE A 6 -1.961 -15.982 -2.935 1.00 0.00 C ATOM 61 O PHE A 6 -1.576 -14.829 -2.838 1.00 0.00 O ATOM 62 CB PHE A 6 -2.183 -17.041 -5.209 1.00 0.00 C ATOM 63 CG PHE A 6 -1.617 -16.263 -6.409 1.00 0.00 C ATOM 64 CD1 PHE A 6 -1.395 -14.884 -6.311 1.00 0.00 C ATOM 65 CD2 PHE A 6 -1.309 -16.914 -7.612 1.00 0.00 C ATOM 66 CE1 PHE A 6 -0.832 -14.178 -7.376 1.00 0.00 C ATOM 67 CE2 PHE A 6 -0.750 -16.213 -8.678 1.00 0.00 C ATOM 68 CZ PHE A 6 -0.504 -14.840 -8.560 1.00 0.00 C ATOM 0 H PHE A 6 -1.442 -18.972 -3.640 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.347 -16.481 -4.309 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.269 -18.096 -5.469 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.189 -16.684 -4.988 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.662 -14.362 -5.404 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.507 -17.971 -7.713 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.650 -13.117 -7.283 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.506 -16.729 -9.595 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.062 -14.295 -9.381 1.00 0.00 H new ATOM 78 N SER A 7 -2.962 -16.493 -2.179 1.00 0.00 N ATOM 79 CA SER A 7 -3.708 -15.652 -1.243 1.00 0.00 C ATOM 80 C SER A 7 -2.811 -14.752 -0.425 1.00 0.00 C ATOM 81 O SER A 7 -3.043 -13.552 -0.424 1.00 0.00 O ATOM 82 CB SER A 7 -4.570 -16.500 -0.271 1.00 0.00 C ATOM 83 OG SER A 7 -5.250 -15.660 0.680 1.00 0.00 O ATOM 0 H SER A 7 -3.260 -17.468 -2.205 1.00 0.00 H new ATOM 0 HA SER A 7 -4.354 -15.032 -1.865 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.299 -17.080 -0.837 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.936 -17.213 0.256 1.00 0.00 H new ATOM 0 HG SER A 7 -5.788 -16.216 1.281 1.00 0.00 H new ATOM 89 N ASP A 8 -1.786 -15.291 0.272 1.00 0.00 N ATOM 90 CA ASP A 8 -0.909 -14.432 1.067 1.00 0.00 C ATOM 91 C ASP A 8 -0.398 -13.297 0.213 1.00 0.00 C ATOM 92 O ASP A 8 -0.492 -12.149 0.617 1.00 0.00 O ATOM 93 CB ASP A 8 0.328 -15.178 1.637 1.00 0.00 C ATOM 94 CG ASP A 8 -0.064 -16.086 2.774 1.00 0.00 C ATOM 95 OD1 ASP A 8 -0.891 -17.007 2.536 1.00 0.00 O ATOM 96 OD2 ASP A 8 0.446 -15.885 3.910 1.00 0.00 O ATOM 0 H ASP A 8 -1.558 -16.285 0.296 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.512 -14.076 1.903 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.800 -15.762 0.847 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.066 -14.454 1.983 1.00 0.00 H new ATOM 101 N GLU A 9 0.150 -13.610 -0.979 1.00 0.00 N ATOM 102 CA GLU A 9 0.714 -12.558 -1.816 1.00 0.00 C ATOM 103 C GLU A 9 -0.387 -11.626 -2.279 1.00 0.00 C ATOM 104 O GLU A 9 -0.144 -10.436 -2.391 1.00 0.00 O ATOM 105 CB GLU A 9 1.525 -13.172 -2.991 1.00 0.00 C ATOM 106 CG GLU A 9 2.497 -12.152 -3.644 1.00 0.00 C ATOM 107 CD GLU A 9 3.420 -12.859 -4.607 1.00 0.00 C ATOM 108 OE1 GLU A 9 4.299 -13.627 -4.131 1.00 0.00 O ATOM 109 OE2 GLU A 9 3.276 -12.656 -5.842 1.00 0.00 O ATOM 0 H GLU A 9 0.209 -14.552 -1.365 1.00 0.00 H new ATOM 0 HA GLU A 9 1.418 -11.961 -1.236 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.093 -14.028 -2.627 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.835 -13.546 -3.747 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.931 -11.383 -4.169 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.080 -11.648 -2.873 1.00 0.00 H new ATOM 116 N MET A 10 -1.611 -12.141 -2.540 1.00 0.00 N ATOM 117 CA MET A 10 -2.720 -11.288 -2.971 1.00 0.00 C ATOM 118 C MET A 10 -3.189 -10.384 -1.849 1.00 0.00 C ATOM 119 O MET A 10 -3.849 -9.400 -2.144 1.00 0.00 O ATOM 120 CB MET A 10 -3.906 -12.151 -3.494 1.00 0.00 C ATOM 121 CG MET A 10 -4.896 -11.352 -4.382 1.00 0.00 C ATOM 122 SD MET A 10 -6.121 -12.503 -5.096 1.00 0.00 S ATOM 123 CE MET A 10 -7.572 -12.209 -4.039 1.00 0.00 C ATOM 0 H MET A 10 -1.844 -13.131 -2.458 1.00 0.00 H new ATOM 0 HA MET A 10 -2.355 -10.660 -3.784 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.512 -12.991 -4.066 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.446 -12.569 -2.644 1.00 0.00 H new ATOM 0 HG2 MET A 10 -5.399 -10.587 -3.790 1.00 0.00 H new ATOM 0 HG3 MET A 10 -4.357 -10.837 -5.177 1.00 0.00 H new ATOM 0 HE1 MET A 10 -8.394 -12.847 -4.364 1.00 0.00 H new ATOM 0 HE2 MET A 10 -7.321 -12.440 -3.004 1.00 0.00 H new ATOM 0 HE3 MET A 10 -7.872 -11.164 -4.115 1.00 0.00 H new ATOM 133 N ASN A 11 -2.875 -10.678 -0.565 1.00 0.00 N ATOM 134 CA ASN A 11 -3.223 -9.762 0.519 1.00 0.00 C ATOM 135 C ASN A 11 -2.119 -8.748 0.732 1.00 0.00 C ATOM 136 O ASN A 11 -2.427 -7.583 0.941 1.00 0.00 O ATOM 137 CB ASN A 11 -3.471 -10.543 1.839 1.00 0.00 C ATOM 138 CG ASN A 11 -4.334 -11.769 1.631 1.00 0.00 C ATOM 139 OD1 ASN A 11 -3.938 -12.843 2.057 1.00 0.00 O ATOM 140 ND2 ASN A 11 -5.516 -11.661 0.986 1.00 0.00 N ATOM 0 H ASN A 11 -2.392 -11.526 -0.270 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.138 -9.241 0.238 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.514 -10.844 2.265 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.949 -9.884 2.563 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.098 -12.487 0.846 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.826 -10.754 0.639 1.00 0.00 H new ATOM 147 N THR A 12 -0.827 -9.151 0.694 1.00 0.00 N ATOM 148 CA THR A 12 0.247 -8.191 0.941 1.00 0.00 C ATOM 149 C THR A 12 0.211 -7.078 -0.079 1.00 0.00 C ATOM 150 O THR A 12 0.502 -5.951 0.289 1.00 0.00 O ATOM 151 CB THR A 12 1.653 -8.859 0.951 1.00 0.00 C ATOM 152 OG1 THR A 12 1.845 -9.674 -0.218 1.00 0.00 O ATOM 153 CG2 THR A 12 1.845 -9.761 2.198 1.00 0.00 C ATOM 0 H THR A 12 -0.521 -10.104 0.500 1.00 0.00 H new ATOM 0 HA THR A 12 0.076 -7.777 1.935 1.00 0.00 H new ATOM 0 HB THR A 12 2.381 -8.048 0.968 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.047 -9.626 -0.785 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.837 -10.211 2.172 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.743 -9.160 3.101 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.090 -10.547 2.198 1.00 0.00 H new ATOM 161 N ILE A 13 -0.146 -7.334 -1.359 1.00 0.00 N ATOM 162 CA ILE A 13 -0.223 -6.232 -2.322 1.00 0.00 C ATOM 163 C ILE A 13 -1.199 -5.183 -1.842 1.00 0.00 C ATOM 164 O ILE A 13 -0.968 -4.014 -2.108 1.00 0.00 O ATOM 165 CB ILE A 13 -0.584 -6.646 -3.786 1.00 0.00 C ATOM 166 CG1 ILE A 13 -1.985 -7.326 -3.912 1.00 0.00 C ATOM 167 CG2 ILE A 13 0.538 -7.545 -4.382 1.00 0.00 C ATOM 168 CD1 ILE A 13 -3.140 -6.343 -4.242 1.00 0.00 C ATOM 0 H ILE A 13 -0.375 -8.256 -1.730 1.00 0.00 H new ATOM 0 HA ILE A 13 0.791 -5.835 -2.369 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.652 -5.726 -4.367 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.938 -8.088 -4.690 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.214 -7.838 -2.977 1.00 0.00 H new ATOM 0 HG21 ILE A 13 0.275 -7.827 -5.402 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.479 -6.996 -4.389 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.646 -8.443 -3.774 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -4.078 -6.894 -4.312 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -3.217 -5.594 -3.453 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.937 -5.849 -5.192 1.00 0.00 H new ATOM 180 N LEU A 14 -2.296 -5.558 -1.147 1.00 0.00 N ATOM 181 CA LEU A 14 -3.306 -4.569 -0.768 1.00 0.00 C ATOM 182 C LEU A 14 -2.873 -3.933 0.535 1.00 0.00 C ATOM 183 O LEU A 14 -2.926 -2.721 0.646 1.00 0.00 O ATOM 184 CB LEU A 14 -4.717 -5.238 -0.755 1.00 0.00 C ATOM 185 CG LEU A 14 -5.895 -4.308 -1.186 1.00 0.00 C ATOM 186 CD1 LEU A 14 -7.134 -5.148 -1.611 1.00 0.00 C ATOM 187 CD2 LEU A 14 -6.292 -3.318 -0.060 1.00 0.00 C ATOM 0 H LEU A 14 -2.494 -6.513 -0.848 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.392 -3.758 -1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.697 -6.104 -1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.917 -5.609 0.250 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.546 -3.726 -2.039 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.942 -4.480 -1.907 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.868 -5.790 -2.451 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.461 -5.764 -0.773 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.115 -2.690 -0.401 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.604 -3.877 0.822 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.437 -2.691 0.191 1.00 0.00 H new ATOM 199 N ASP A 15 -2.413 -4.704 1.545 1.00 0.00 N ATOM 200 CA ASP A 15 -1.967 -4.071 2.788 1.00 0.00 C ATOM 201 C ASP A 15 -0.781 -3.165 2.530 1.00 0.00 C ATOM 202 O ASP A 15 -0.779 -2.034 2.991 1.00 0.00 O ATOM 203 CB ASP A 15 -1.560 -5.128 3.849 1.00 0.00 C ATOM 204 CG ASP A 15 -1.200 -4.455 5.150 1.00 0.00 C ATOM 205 OD1 ASP A 15 -2.135 -3.983 5.851 1.00 0.00 O ATOM 206 OD2 ASP A 15 0.015 -4.390 5.482 1.00 0.00 O ATOM 0 H ASP A 15 -2.345 -5.721 1.522 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.806 -3.488 3.168 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.381 -5.827 4.009 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.712 -5.709 3.486 1.00 0.00 H new ATOM 211 N ASN A 16 0.243 -3.664 1.806 1.00 0.00 N ATOM 212 CA ASN A 16 1.491 -2.919 1.632 1.00 0.00 C ATOM 213 C ASN A 16 1.421 -1.962 0.464 1.00 0.00 C ATOM 214 O ASN A 16 1.945 -0.866 0.591 1.00 0.00 O ATOM 215 CB ASN A 16 2.663 -3.925 1.443 1.00 0.00 C ATOM 216 CG ASN A 16 4.037 -3.318 1.615 1.00 0.00 C ATOM 217 OD1 ASN A 16 4.194 -2.119 1.445 1.00 0.00 O ATOM 218 ND2 ASN A 16 5.067 -4.128 1.952 1.00 0.00 N ATOM 0 H ASN A 16 0.224 -4.571 1.340 1.00 0.00 H new ATOM 0 HA ASN A 16 1.659 -2.317 2.525 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.546 -4.739 2.158 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.594 -4.363 0.447 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.003 -3.740 2.070 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.907 -5.126 2.088 1.00 0.00 H new ATOM 225 N LEU A 17 0.799 -2.349 -0.676 1.00 0.00 N ATOM 226 CA LEU A 17 0.840 -1.527 -1.893 1.00 0.00 C ATOM 227 C LEU A 17 -0.500 -0.839 -2.083 1.00 0.00 C ATOM 228 O LEU A 17 -1.106 -0.945 -3.137 1.00 0.00 O ATOM 229 CB LEU A 17 1.328 -2.402 -3.097 1.00 0.00 C ATOM 230 CG LEU A 17 2.543 -1.823 -3.884 1.00 0.00 C ATOM 231 CD1 LEU A 17 3.084 -2.870 -4.897 1.00 0.00 C ATOM 232 CD2 LEU A 17 2.179 -0.516 -4.640 1.00 0.00 C ATOM 0 H LEU A 17 0.271 -3.216 -0.771 1.00 0.00 H new ATOM 0 HA LEU A 17 1.568 -0.719 -1.813 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.594 -3.391 -2.723 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.497 -2.536 -3.789 1.00 0.00 H new ATOM 0 HG LEU A 17 3.314 -1.587 -3.150 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.932 -2.449 -5.438 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.403 -3.764 -4.361 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.297 -3.133 -5.604 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.055 -0.148 -5.174 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.379 -0.718 -5.352 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.847 0.237 -3.925 1.00 0.00 H new ATOM 244 N ALA A 18 -0.971 -0.100 -1.050 1.00 0.00 N ATOM 245 CA ALA A 18 -2.214 0.668 -1.165 1.00 0.00 C ATOM 246 C ALA A 18 -2.323 1.660 -0.026 1.00 0.00 C ATOM 247 O ALA A 18 -2.479 2.843 -0.287 1.00 0.00 O ATOM 248 CB ALA A 18 -3.497 -0.207 -1.190 1.00 0.00 C ATOM 0 H ALA A 18 -0.510 -0.026 -0.143 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.155 1.178 -2.126 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.374 0.435 -1.277 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.458 -0.885 -2.042 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.561 -0.786 -0.268 1.00 0.00 H new ATOM 254 N ALA A 19 -2.225 1.199 1.245 1.00 0.00 N ATOM 255 CA ALA A 19 -2.216 2.137 2.366 1.00 0.00 C ATOM 256 C ALA A 19 -1.167 3.194 2.129 1.00 0.00 C ATOM 257 O ALA A 19 -1.436 4.337 2.456 1.00 0.00 O ATOM 258 CB ALA A 19 -1.906 1.434 3.713 1.00 0.00 C ATOM 0 H ALA A 19 -2.154 0.215 1.503 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.211 2.578 2.428 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.910 2.170 4.517 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.664 0.676 3.911 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.926 0.961 3.659 1.00 0.00 H new ATOM 264 N ARG A 20 0.007 2.834 1.555 1.00 0.00 N ATOM 265 CA ARG A 20 1.004 3.836 1.189 1.00 0.00 C ATOM 266 C ARG A 20 1.242 3.805 -0.299 1.00 0.00 C ATOM 267 O ARG A 20 2.383 3.722 -0.723 1.00 0.00 O ATOM 268 CB ARG A 20 2.287 3.703 2.048 1.00 0.00 C ATOM 269 CG ARG A 20 1.935 3.816 3.557 1.00 0.00 C ATOM 270 CD ARG A 20 3.202 3.926 4.447 1.00 0.00 C ATOM 271 NE ARG A 20 3.862 5.227 4.345 1.00 0.00 N ATOM 272 CZ ARG A 20 4.943 5.552 5.023 1.00 0.00 C ATOM 273 NH1 ARG A 20 5.539 4.722 5.849 1.00 0.00 N ATOM 274 NH2 ARG A 20 5.451 6.754 4.871 1.00 0.00 N ATOM 0 H ARG A 20 0.272 1.872 1.344 1.00 0.00 H new ATOM 0 HA ARG A 20 0.624 4.831 1.418 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.769 2.745 1.850 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.000 4.481 1.774 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.304 4.690 3.717 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.355 2.944 3.859 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.926 3.745 5.486 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.907 3.144 4.164 1.00 0.00 H new ATOM 0 HE ARG A 20 3.463 5.921 3.713 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.166 3.783 5.986 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.375 5.017 6.354 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.008 7.418 4.236 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.288 7.023 5.388 1.00 0.00 H new ATOM 288 N ASP A 21 0.155 3.904 -1.102 1.00 0.00 N ATOM 289 CA ASP A 21 0.318 4.124 -2.538 1.00 0.00 C ATOM 290 C ASP A 21 -0.902 4.767 -3.177 1.00 0.00 C ATOM 291 O ASP A 21 -1.190 4.468 -4.325 1.00 0.00 O ATOM 292 CB ASP A 21 0.712 2.784 -3.213 1.00 0.00 C ATOM 293 CG ASP A 21 1.506 3.026 -4.473 1.00 0.00 C ATOM 294 OD1 ASP A 21 2.748 3.214 -4.366 1.00 0.00 O ATOM 295 OD2 ASP A 21 0.901 3.029 -5.579 1.00 0.00 O ATOM 0 H ASP A 21 -0.811 3.836 -0.782 1.00 0.00 H new ATOM 0 HA ASP A 21 1.122 4.844 -2.692 1.00 0.00 H new ATOM 0 HB2 ASP A 21 1.299 2.182 -2.519 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.186 2.214 -3.449 1.00 0.00 H new ATOM 300 N PHE A 22 -1.627 5.656 -2.456 1.00 0.00 N ATOM 301 CA PHE A 22 -2.819 6.296 -3.016 1.00 0.00 C ATOM 302 C PHE A 22 -3.466 7.119 -1.918 1.00 0.00 C ATOM 303 O PHE A 22 -3.943 6.512 -0.972 1.00 0.00 O ATOM 304 CB PHE A 22 -3.866 5.311 -3.619 1.00 0.00 C ATOM 305 CG PHE A 22 -3.951 5.440 -5.150 1.00 0.00 C ATOM 306 CD1 PHE A 22 -4.382 6.649 -5.708 1.00 0.00 C ATOM 307 CD2 PHE A 22 -3.611 4.379 -5.999 1.00 0.00 C ATOM 308 CE1 PHE A 22 -4.448 6.808 -7.095 1.00 0.00 C ATOM 309 CE2 PHE A 22 -3.675 4.537 -7.385 1.00 0.00 C ATOM 310 CZ PHE A 22 -4.093 5.751 -7.934 1.00 0.00 C ATOM 0 H PHE A 22 -1.404 5.936 -1.501 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.488 6.909 -3.854 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.598 4.288 -3.354 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.845 5.508 -3.182 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.666 7.466 -5.061 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.298 3.434 -5.580 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.773 7.748 -7.517 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.401 3.718 -8.034 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.141 5.872 -9.006 1.00 0.00 H new ATOM 320 N ILE A 23 -3.491 8.470 -1.997 1.00 0.00 N ATOM 321 CA ILE A 23 -4.069 9.273 -0.917 1.00 0.00 C ATOM 322 C ILE A 23 -3.273 9.074 0.360 1.00 0.00 C ATOM 323 O ILE A 23 -3.838 9.150 1.437 1.00 0.00 O ATOM 324 CB ILE A 23 -5.610 9.056 -0.778 1.00 0.00 C ATOM 325 CG1 ILE A 23 -6.303 8.952 -2.175 1.00 0.00 C ATOM 326 CG2 ILE A 23 -6.307 10.142 0.096 1.00 0.00 C ATOM 327 CD1 ILE A 23 -6.171 10.220 -3.061 1.00 0.00 C ATOM 0 H ILE A 23 -3.124 9.008 -2.782 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.982 10.331 -1.166 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.728 8.106 -0.257 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.880 8.104 -2.713 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.361 8.739 -2.025 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.375 9.933 0.152 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -5.881 10.130 1.099 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -6.152 11.124 -0.352 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.682 10.056 -4.010 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.621 11.070 -2.549 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.117 10.426 -3.247 1.00 0.00 H new ATOM 339 N ASN A 24 -1.940 8.840 0.271 1.00 0.00 N ATOM 340 CA ASN A 24 -1.112 8.775 1.476 1.00 0.00 C ATOM 341 C ASN A 24 0.342 9.043 1.117 1.00 0.00 C ATOM 342 O ASN A 24 0.905 10.018 1.591 1.00 0.00 O ATOM 343 CB ASN A 24 -1.207 7.461 2.292 1.00 0.00 C ATOM 344 CG ASN A 24 -2.625 6.992 2.506 1.00 0.00 C ATOM 345 OD1 ASN A 24 -3.220 6.274 1.528 1.00 0.00 O flip ATOM 346 ND2 ASN A 24 -3.195 7.276 3.548 1.00 0.00 N flip ATOM 0 H ASN A 24 -1.436 8.698 -0.604 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.516 9.547 2.131 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.647 6.680 1.777 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.730 7.608 3.261 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.711 7.820 4.262 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.155 6.969 3.704 1.00 0.00 H new ATOM 353 N TRP A 25 0.969 8.184 0.272 1.00 0.00 N ATOM 354 CA TRP A 25 2.376 8.387 -0.083 1.00 0.00 C ATOM 355 C TRP A 25 2.599 9.650 -0.883 1.00 0.00 C ATOM 356 O TRP A 25 3.735 10.095 -0.930 1.00 0.00 O ATOM 357 CB TRP A 25 3.001 7.158 -0.812 1.00 0.00 C ATOM 358 CG TRP A 25 3.126 7.259 -2.316 1.00 0.00 C ATOM 359 CD1 TRP A 25 4.268 7.084 -3.003 1.00 0.00 C ATOM 360 CD2 TRP A 25 2.054 7.563 -3.336 1.00 0.00 C ATOM 361 NE1 TRP A 25 4.048 7.249 -4.282 1.00 0.00 N ATOM 362 CE2 TRP A 25 2.761 7.551 -4.526 1.00 0.00 C ATOM 363 CE3 TRP A 25 0.686 7.825 -3.319 1.00 0.00 C ATOM 364 CZ2 TRP A 25 2.158 7.832 -5.752 1.00 0.00 C ATOM 365 CZ3 TRP A 25 0.088 8.211 -4.525 1.00 0.00 C ATOM 366 CH2 TRP A 25 0.802 8.182 -5.731 1.00 0.00 C ATOM 0 H TRP A 25 0.529 7.371 -0.159 1.00 0.00 H new ATOM 0 HA TRP A 25 2.896 8.502 0.868 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.994 6.984 -0.398 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.400 6.280 -0.578 1.00 0.00 H new ATOM 0 HD1 TRP A 25 5.225 6.843 -2.564 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.763 7.160 -5.004 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.109 7.734 -2.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 2.713 7.782 -6.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -0.942 8.537 -4.526 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.301 8.432 -6.654 1.00 0.00 H new ATOM 377 N LEU A 26 1.553 10.231 -1.525 1.00 0.00 N ATOM 378 CA LEU A 26 1.709 11.473 -2.282 1.00 0.00 C ATOM 379 C LEU A 26 0.760 12.504 -1.704 1.00 0.00 C ATOM 380 O LEU A 26 0.259 13.323 -2.456 1.00 0.00 O ATOM 381 CB LEU A 26 1.377 11.178 -3.770 1.00 0.00 C ATOM 382 CG LEU A 26 1.869 12.270 -4.771 1.00 0.00 C ATOM 383 CD1 LEU A 26 3.327 11.992 -5.233 1.00 0.00 C ATOM 384 CD2 LEU A 26 0.924 12.334 -6.003 1.00 0.00 C ATOM 0 H LEU A 26 0.605 9.853 -1.526 1.00 0.00 H new ATOM 0 HA LEU A 26 2.726 11.859 -2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.823 10.222 -4.046 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.298 11.068 -3.874 1.00 0.00 H new ATOM 0 HG LEU A 26 1.852 13.231 -4.256 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.642 12.769 -5.929 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.989 11.990 -4.367 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.373 11.021 -5.727 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.278 13.099 -6.694 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.916 11.367 -6.506 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.086 12.581 -5.675 1.00 0.00 H new ATOM 396 N ILE A 27 0.483 12.473 -0.378 1.00 0.00 N ATOM 397 CA ILE A 27 -0.544 13.351 0.195 1.00 0.00 C ATOM 398 C ILE A 27 -0.296 13.525 1.683 1.00 0.00 C ATOM 399 O ILE A 27 -0.145 14.652 2.125 1.00 0.00 O ATOM 400 CB ILE A 27 -1.986 12.871 -0.214 1.00 0.00 C ATOM 401 CG1 ILE A 27 -2.658 13.856 -1.228 1.00 0.00 C ATOM 402 CG2 ILE A 27 -2.932 12.651 1.004 1.00 0.00 C ATOM 403 CD1 ILE A 27 -3.820 13.243 -2.059 1.00 0.00 C ATOM 0 H ILE A 27 0.948 11.862 0.294 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.476 14.355 -0.225 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.839 11.904 -0.694 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.038 14.717 -0.679 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.895 14.226 -1.913 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.909 12.321 0.651 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.508 11.892 1.661 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.042 13.586 1.553 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -4.223 13.999 -2.733 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.446 12.400 -2.641 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.606 12.900 -1.387 1.00 0.00 H new ATOM 415 N GLN A 28 -0.226 12.446 2.491 1.00 0.00 N ATOM 416 CA GLN A 28 0.153 12.591 3.894 1.00 0.00 C ATOM 417 C GLN A 28 1.631 12.906 3.928 1.00 0.00 C ATOM 418 O GLN A 28 2.033 13.776 4.682 1.00 0.00 O ATOM 419 CB GLN A 28 -0.115 11.289 4.709 1.00 0.00 C ATOM 420 CG GLN A 28 -1.627 10.925 4.817 1.00 0.00 C ATOM 421 CD GLN A 28 -2.202 11.205 6.189 1.00 0.00 C ATOM 422 OE1 GLN A 28 -2.460 10.264 6.924 1.00 0.00 O ATOM 423 NE2 GLN A 28 -2.414 12.482 6.573 1.00 0.00 N ATOM 0 H GLN A 28 -0.424 11.490 2.196 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.443 13.383 4.347 1.00 0.00 H new ATOM 0 HB2 GLN A 28 0.418 10.461 4.242 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.295 11.406 5.712 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.186 11.491 4.072 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.759 9.869 4.581 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.190 13.249 5.939 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.799 12.680 7.497 1.00 0.00 H new ATOM 432 N THR A 29 2.457 12.205 3.116 1.00 0.00 N ATOM 433 CA THR A 29 3.904 12.420 3.155 1.00 0.00 C ATOM 434 C THR A 29 4.305 13.604 2.302 1.00 0.00 C ATOM 435 O THR A 29 5.269 14.259 2.663 1.00 0.00 O ATOM 436 CB THR A 29 4.653 11.135 2.690 1.00 0.00 C ATOM 437 OG1 THR A 29 4.252 9.983 3.459 1.00 0.00 O ATOM 438 CG2 THR A 29 6.185 11.264 2.886 1.00 0.00 C ATOM 0 H THR A 29 2.146 11.504 2.444 1.00 0.00 H new ATOM 0 HA THR A 29 4.186 12.639 4.185 1.00 0.00 H new ATOM 0 HB THR A 29 4.400 11.015 1.636 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.738 9.193 3.142 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.673 10.349 2.551 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.556 12.108 2.304 1.00 0.00 H new ATOM 0 HG23 THR A 29 6.404 11.426 3.941 1.00 0.00 H new ATOM 446 N LYS A 30 3.612 13.906 1.177 1.00 0.00 N ATOM 447 CA LYS A 30 4.064 14.957 0.252 1.00 0.00 C ATOM 448 C LYS A 30 3.279 16.234 0.483 1.00 0.00 C ATOM 449 O LYS A 30 3.104 16.996 -0.454 1.00 0.00 O ATOM 450 CB LYS A 30 3.956 14.358 -1.184 1.00 0.00 C ATOM 451 CG LYS A 30 4.981 14.794 -2.275 1.00 0.00 C ATOM 452 CD LYS A 30 4.794 16.209 -2.894 1.00 0.00 C ATOM 453 CE LYS A 30 5.677 17.302 -2.233 1.00 0.00 C ATOM 454 NZ LYS A 30 5.516 18.602 -2.925 1.00 0.00 N ATOM 0 H LYS A 30 2.749 13.439 0.896 1.00 0.00 H new ATOM 0 HA LYS A 30 5.100 15.254 0.414 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.018 13.274 -1.092 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.960 14.589 -1.561 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.980 14.743 -1.841 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.947 14.063 -3.083 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.024 16.163 -3.958 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.747 16.499 -2.806 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.405 17.409 -1.183 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.723 16.997 -2.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.116 19.317 -2.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.798 18.502 -3.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.521 18.901 -2.875 1.00 0.00 H new ATOM 468 N ILE A 31 2.803 16.495 1.725 1.00 0.00 N ATOM 469 CA ILE A 31 2.122 17.754 2.062 1.00 0.00 C ATOM 470 C ILE A 31 2.413 18.054 3.521 1.00 0.00 C ATOM 471 O ILE A 31 3.006 19.084 3.804 1.00 0.00 O ATOM 472 CB ILE A 31 0.581 17.771 1.810 1.00 0.00 C ATOM 473 CG1 ILE A 31 0.246 17.387 0.340 1.00 0.00 C ATOM 474 CG2 ILE A 31 -0.022 19.155 2.184 1.00 0.00 C ATOM 475 CD1 ILE A 31 -1.272 17.230 0.050 1.00 0.00 C ATOM 0 H ILE A 31 2.882 15.844 2.506 1.00 0.00 H new ATOM 0 HA ILE A 31 2.513 18.517 1.389 1.00 0.00 H new ATOM 0 HB ILE A 31 0.125 17.020 2.455 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.654 18.149 -0.324 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.749 16.451 0.098 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.096 19.145 2.001 1.00 0.00 H new ATOM 0 HG22 ILE A 31 0.165 19.360 3.238 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.443 19.931 1.575 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.417 16.962 -0.997 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.685 16.447 0.686 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.781 18.171 0.257 1.00 0.00 H new ATOM 487 N THR A 32 2.011 17.165 4.464 1.00 0.00 N ATOM 488 CA THR A 32 2.306 17.397 5.875 1.00 0.00 C ATOM 489 C THR A 32 3.782 17.671 6.044 1.00 0.00 C ATOM 490 O THR A 32 4.130 18.618 6.731 1.00 0.00 O ATOM 491 CB THR A 32 1.917 16.157 6.732 1.00 0.00 C ATOM 492 OG1 THR A 32 0.617 15.667 6.353 1.00 0.00 O ATOM 493 CG2 THR A 32 1.956 16.450 8.253 1.00 0.00 C ATOM 0 H THR A 32 1.496 16.307 4.267 1.00 0.00 H new ATOM 0 HA THR A 32 1.724 18.255 6.212 1.00 0.00 H new ATOM 0 HB THR A 32 2.664 15.389 6.532 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.719 14.920 5.727 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.676 15.552 8.804 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.963 16.753 8.540 1.00 0.00 H new ATOM 0 HG23 THR A 32 1.256 17.252 8.487 1.00 0.00 H new ATOM 501 N ASP A 33 4.660 16.855 5.415 1.00 0.00 N ATOM 502 CA ASP A 33 6.097 17.082 5.534 1.00 0.00 C ATOM 503 C ASP A 33 6.487 18.088 4.483 1.00 0.00 C ATOM 504 O ASP A 33 6.814 19.226 4.780 1.00 0.00 O ATOM 505 CB ASP A 33 6.892 15.762 5.339 1.00 0.00 C ATOM 506 CG ASP A 33 8.350 15.902 5.696 1.00 0.00 C ATOM 507 OD1 ASP A 33 8.933 16.992 5.450 1.00 0.00 O ATOM 508 OD2 ASP A 33 8.931 14.916 6.226 1.00 0.00 O ATOM 0 H ASP A 33 4.396 16.057 4.837 1.00 0.00 H new ATOM 0 HA ASP A 33 6.332 17.454 6.531 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.445 14.980 5.953 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.806 15.441 4.301 1.00 0.00 H new TER 513 ASP A 33