USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=8 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= -0.0467 X(o=-0.047,f=-0.33) USER MOD Single : A 1 HIS : no HD1:sc= -0.0467 X(o=-0.047,f=-0.052) USER MOD Single : A 1 HIS N :NH3+ -124:sc= 0.158 (180deg=-0.0586) USER MOD Single : A 5 SER OG : rot -52:sc= 0.423 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -15:sc= 1.01 USER MOD Single : A 16 ASN :FLIP amide:sc= -0.0182 F(o=-0.58,f=-0.018) USER MOD Single : A 24 ASN :FLIP amide:sc= -1.8 F(o=-3.1!,f=-1.8) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot -11:sc= 0.892 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 3.568 -24.332 -0.315 1.00 0.00 N ATOM 2 CA HIS A 1 4.416 -23.343 -0.965 1.00 0.00 C ATOM 3 C HIS A 1 4.652 -23.717 -2.410 1.00 0.00 C ATOM 4 O HIS A 1 4.302 -24.826 -2.787 1.00 0.00 O ATOM 5 CB HIS A 1 5.756 -23.209 -0.196 1.00 0.00 C ATOM 6 CG HIS A 1 5.508 -22.610 1.164 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.132 -21.361 1.339 1.00 0.00 N ATOM 8 CD2 HIS A 1 5.629 -23.228 2.355 1.00 0.00 C ATOM 9 CE1 HIS A 1 4.997 -21.122 2.604 1.00 0.00 C ATOM 10 NE2 HIS A 1 5.270 -22.164 3.252 1.00 0.00 N ATOM 0 H1 HIS A 1 2.734 -23.861 0.091 1.00 0.00 H new ATOM 0 H2 HIS A 1 3.261 -25.039 -1.013 1.00 0.00 H new ATOM 0 H3 HIS A 1 4.102 -24.803 0.442 1.00 0.00 H new ATOM 0 HA HIS A 1 3.912 -22.376 -0.949 1.00 0.00 H new ATOM 0 HB2 HIS A 1 6.225 -24.187 -0.092 1.00 0.00 H new ATOM 0 HB3 HIS A 1 6.447 -22.582 -0.759 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.917 -24.245 2.576 1.00 0.00 H new ATOM 0 HE1 HIS A 1 4.698 -20.178 3.034 1.00 0.00 H new ATOM 0 HE2 HIS A 1 5.241 -22.243 4.269 1.00 0.00 H new ATOM 18 N ALA A 2 5.240 -22.797 -3.215 1.00 0.00 N ATOM 19 CA ALA A 2 5.523 -23.093 -4.619 1.00 0.00 C ATOM 20 C ALA A 2 4.221 -23.378 -5.331 1.00 0.00 C ATOM 21 O ALA A 2 3.886 -24.536 -5.528 1.00 0.00 O ATOM 22 CB ALA A 2 6.560 -24.237 -4.768 1.00 0.00 C ATOM 0 H ALA A 2 5.519 -21.864 -2.912 1.00 0.00 H new ATOM 0 HA ALA A 2 5.986 -22.226 -5.090 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.743 -24.427 -5.826 1.00 0.00 H new ATOM 0 HB2 ALA A 2 7.493 -23.948 -4.284 1.00 0.00 H new ATOM 0 HB3 ALA A 2 6.174 -25.142 -4.299 1.00 0.00 H new ATOM 28 N ASP A 3 3.481 -22.312 -5.722 1.00 0.00 N ATOM 29 CA ASP A 3 2.206 -22.495 -6.418 1.00 0.00 C ATOM 30 C ASP A 3 1.100 -22.919 -5.472 1.00 0.00 C ATOM 31 O ASP A 3 0.042 -23.276 -5.968 1.00 0.00 O ATOM 32 CB ASP A 3 2.350 -23.440 -7.647 1.00 0.00 C ATOM 33 CG ASP A 3 1.519 -22.981 -8.822 1.00 0.00 C ATOM 34 OD1 ASP A 3 0.301 -23.308 -8.862 1.00 0.00 O ATOM 35 OD2 ASP A 3 2.083 -22.287 -9.712 1.00 0.00 O ATOM 0 H ASP A 3 3.747 -21.340 -5.567 1.00 0.00 H new ATOM 0 HA ASP A 3 1.908 -21.524 -6.813 1.00 0.00 H new ATOM 0 HB2 ASP A 3 3.398 -23.490 -7.943 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.050 -24.449 -7.364 1.00 0.00 H new ATOM 40 N GLY A 4 1.304 -22.881 -4.130 1.00 0.00 N ATOM 41 CA GLY A 4 0.227 -23.186 -3.190 1.00 0.00 C ATOM 42 C GLY A 4 0.221 -22.203 -2.040 1.00 0.00 C ATOM 43 O GLY A 4 -0.131 -22.595 -0.938 1.00 0.00 O ATOM 0 H GLY A 4 2.195 -22.645 -3.693 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.732 -23.154 -3.707 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.349 -24.199 -2.807 1.00 0.00 H new ATOM 47 N SER A 5 0.587 -20.922 -2.282 1.00 0.00 N ATOM 48 CA SER A 5 0.564 -19.922 -1.213 1.00 0.00 C ATOM 49 C SER A 5 0.410 -18.541 -1.811 1.00 0.00 C ATOM 50 O SER A 5 1.111 -17.624 -1.410 1.00 0.00 O ATOM 51 CB SER A 5 1.854 -20.056 -0.362 1.00 0.00 C ATOM 52 OG SER A 5 1.856 -19.155 0.756 1.00 0.00 O ATOM 0 H SER A 5 0.894 -20.572 -3.190 1.00 0.00 H new ATOM 0 HA SER A 5 -0.288 -20.086 -0.554 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.946 -21.081 -0.002 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.724 -19.859 -0.988 1.00 0.00 H new ATOM 0 HG SER A 5 1.678 -18.244 0.442 1.00 0.00 H new ATOM 58 N PHE A 6 -0.516 -18.387 -2.787 1.00 0.00 N ATOM 59 CA PHE A 6 -0.716 -17.086 -3.419 1.00 0.00 C ATOM 60 C PHE A 6 -1.499 -16.191 -2.488 1.00 0.00 C ATOM 61 O PHE A 6 -1.226 -15.003 -2.478 1.00 0.00 O ATOM 62 CB PHE A 6 -1.430 -17.197 -4.794 1.00 0.00 C ATOM 63 CG PHE A 6 -2.868 -17.722 -4.662 1.00 0.00 C ATOM 64 CD1 PHE A 6 -3.909 -16.844 -4.343 1.00 0.00 C ATOM 65 CD2 PHE A 6 -3.155 -19.078 -4.865 1.00 0.00 C ATOM 66 CE1 PHE A 6 -5.217 -17.316 -4.193 1.00 0.00 C ATOM 67 CE2 PHE A 6 -4.462 -19.555 -4.712 1.00 0.00 C ATOM 68 CZ PHE A 6 -5.493 -18.673 -4.373 1.00 0.00 C ATOM 0 H PHE A 6 -1.116 -19.133 -3.138 1.00 0.00 H new ATOM 0 HA PHE A 6 0.266 -16.654 -3.611 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.445 -16.218 -5.273 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.861 -17.862 -5.444 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.701 -15.792 -4.211 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.364 -19.759 -5.141 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.013 -16.632 -3.938 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.674 -20.604 -4.856 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.501 -19.041 -4.251 1.00 0.00 H new ATOM 78 N SER A 7 -2.470 -16.731 -1.711 1.00 0.00 N ATOM 79 CA SER A 7 -3.276 -15.882 -0.835 1.00 0.00 C ATOM 80 C SER A 7 -2.415 -14.927 -0.036 1.00 0.00 C ATOM 81 O SER A 7 -2.739 -13.752 0.026 1.00 0.00 O ATOM 82 CB SER A 7 -4.119 -16.720 0.160 1.00 0.00 C ATOM 83 OG SER A 7 -4.873 -15.828 1.000 1.00 0.00 O ATOM 0 H SER A 7 -2.701 -17.724 -1.680 1.00 0.00 H new ATOM 0 HA SER A 7 -3.939 -15.318 -1.491 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.791 -17.385 -0.382 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.469 -17.350 0.767 1.00 0.00 H new ATOM 0 HG SER A 7 -5.411 -16.350 1.632 1.00 0.00 H new ATOM 89 N ASP A 8 -1.314 -15.414 0.585 1.00 0.00 N ATOM 90 CA ASP A 8 -0.469 -14.521 1.377 1.00 0.00 C ATOM 91 C ASP A 8 -0.046 -13.334 0.544 1.00 0.00 C ATOM 92 O ASP A 8 -0.203 -12.205 0.984 1.00 0.00 O ATOM 93 CB ASP A 8 0.804 -15.233 1.910 1.00 0.00 C ATOM 94 CG ASP A 8 0.429 -16.335 2.870 1.00 0.00 C ATOM 95 OD1 ASP A 8 -0.190 -17.333 2.411 1.00 0.00 O ATOM 96 OD2 ASP A 8 0.744 -16.210 4.085 1.00 0.00 O ATOM 0 H ASP A 8 -1.007 -16.386 0.550 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.064 -14.198 2.231 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.373 -15.646 1.077 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.450 -14.511 2.410 1.00 0.00 H new ATOM 101 N GLU A 9 0.494 -13.579 -0.671 1.00 0.00 N ATOM 102 CA GLU A 9 0.947 -12.467 -1.506 1.00 0.00 C ATOM 103 C GLU A 9 -0.243 -11.623 -1.917 1.00 0.00 C ATOM 104 O GLU A 9 -0.134 -10.408 -1.969 1.00 0.00 O ATOM 105 CB GLU A 9 1.704 -12.989 -2.761 1.00 0.00 C ATOM 106 CG GLU A 9 2.588 -11.894 -3.415 1.00 0.00 C ATOM 107 CD GLU A 9 3.732 -11.493 -2.513 1.00 0.00 C ATOM 108 OE1 GLU A 9 4.469 -12.402 -2.037 1.00 0.00 O ATOM 109 OE2 GLU A 9 3.908 -10.269 -2.268 1.00 0.00 O ATOM 0 H GLU A 9 0.620 -14.506 -1.076 1.00 0.00 H new ATOM 0 HA GLU A 9 1.639 -11.854 -0.929 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.329 -13.836 -2.479 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.982 -13.354 -3.492 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.982 -12.261 -4.363 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.978 -11.019 -3.641 1.00 0.00 H new ATOM 116 N MET A 10 -1.402 -12.262 -2.207 1.00 0.00 N ATOM 117 CA MET A 10 -2.596 -11.517 -2.611 1.00 0.00 C ATOM 118 C MET A 10 -3.041 -10.556 -1.527 1.00 0.00 C ATOM 119 O MET A 10 -3.743 -9.608 -1.840 1.00 0.00 O ATOM 120 CB MET A 10 -3.758 -12.495 -2.949 1.00 0.00 C ATOM 121 CG MET A 10 -4.915 -11.829 -3.736 1.00 0.00 C ATOM 122 SD MET A 10 -6.178 -13.104 -4.062 1.00 0.00 S ATOM 123 CE MET A 10 -7.381 -12.127 -5.013 1.00 0.00 C ATOM 0 H MET A 10 -1.525 -13.274 -2.167 1.00 0.00 H new ATOM 0 HA MET A 10 -2.338 -10.940 -3.499 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.364 -13.327 -3.532 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.152 -12.913 -2.023 1.00 0.00 H new ATOM 0 HG2 MET A 10 -5.342 -11.006 -3.163 1.00 0.00 H new ATOM 0 HG3 MET A 10 -4.547 -11.408 -4.672 1.00 0.00 H new ATOM 0 HE1 MET A 10 -8.223 -12.760 -5.294 1.00 0.00 H new ATOM 0 HE2 MET A 10 -7.738 -11.297 -4.404 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.904 -11.738 -5.912 1.00 0.00 H new ATOM 133 N ASN A 11 -2.659 -10.769 -0.245 1.00 0.00 N ATOM 134 CA ASN A 11 -3.000 -9.800 0.796 1.00 0.00 C ATOM 135 C ASN A 11 -1.986 -8.674 0.819 1.00 0.00 C ATOM 136 O ASN A 11 -2.387 -7.530 0.971 1.00 0.00 O ATOM 137 CB ASN A 11 -3.071 -10.496 2.184 1.00 0.00 C ATOM 138 CG ASN A 11 -3.794 -11.824 2.120 1.00 0.00 C ATOM 139 OD1 ASN A 11 -3.260 -12.802 2.623 1.00 0.00 O ATOM 140 ND2 ASN A 11 -5.002 -11.915 1.520 1.00 0.00 N ATOM 0 H ASN A 11 -2.131 -11.581 0.076 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.980 -9.380 0.571 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.061 -10.652 2.563 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.579 -9.841 2.892 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.486 -12.812 1.481 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.430 -11.086 1.107 1.00 0.00 H new ATOM 147 N THR A 12 -0.671 -8.965 0.672 1.00 0.00 N ATOM 148 CA THR A 12 0.321 -7.893 0.724 1.00 0.00 C ATOM 149 C THR A 12 0.049 -6.887 -0.373 1.00 0.00 C ATOM 150 O THR A 12 0.184 -5.703 -0.114 1.00 0.00 O ATOM 151 CB THR A 12 1.781 -8.398 0.554 1.00 0.00 C ATOM 152 OG1 THR A 12 1.846 -9.150 -0.670 1.00 0.00 O ATOM 153 CG2 THR A 12 2.242 -9.258 1.763 1.00 0.00 C ATOM 0 H THR A 12 -0.294 -9.901 0.522 1.00 0.00 H new ATOM 0 HA THR A 12 0.229 -7.445 1.714 1.00 0.00 H new ATOM 0 HB THR A 12 2.459 -7.545 0.513 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.938 -9.368 -0.968 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.268 -9.590 1.603 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.192 -8.662 2.674 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.590 -10.126 1.861 1.00 0.00 H new ATOM 161 N ILE A 13 -0.329 -7.309 -1.601 1.00 0.00 N ATOM 162 CA ILE A 13 -0.587 -6.318 -2.650 1.00 0.00 C ATOM 163 C ILE A 13 -1.630 -5.320 -2.183 1.00 0.00 C ATOM 164 O ILE A 13 -1.480 -4.149 -2.487 1.00 0.00 O ATOM 165 CB ILE A 13 -0.969 -6.898 -4.050 1.00 0.00 C ATOM 166 CG1 ILE A 13 -2.326 -7.659 -4.000 1.00 0.00 C ATOM 167 CG2 ILE A 13 0.180 -7.788 -4.612 1.00 0.00 C ATOM 168 CD1 ILE A 13 -2.780 -8.275 -5.349 1.00 0.00 C ATOM 0 H ILE A 13 -0.456 -8.283 -1.875 1.00 0.00 H new ATOM 0 HA ILE A 13 0.371 -5.824 -2.812 1.00 0.00 H new ATOM 0 HB ILE A 13 -1.102 -6.063 -4.738 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.252 -8.456 -3.260 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.098 -6.973 -3.653 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -0.108 -8.181 -5.587 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.086 -7.191 -4.715 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.367 -8.616 -3.928 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.734 -8.784 -5.214 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.892 -7.484 -6.091 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.033 -8.991 -5.692 1.00 0.00 H new ATOM 180 N LEU A 14 -2.687 -5.728 -1.440 1.00 0.00 N ATOM 181 CA LEU A 14 -3.647 -4.735 -0.950 1.00 0.00 C ATOM 182 C LEU A 14 -2.976 -3.938 0.149 1.00 0.00 C ATOM 183 O LEU A 14 -2.883 -2.725 0.034 1.00 0.00 O ATOM 184 CB LEU A 14 -5.001 -5.333 -0.447 1.00 0.00 C ATOM 185 CG LEU A 14 -6.183 -5.142 -1.450 1.00 0.00 C ATOM 186 CD1 LEU A 14 -5.918 -5.844 -2.812 1.00 0.00 C ATOM 187 CD2 LEU A 14 -7.511 -5.667 -0.837 1.00 0.00 C ATOM 0 H LEU A 14 -2.884 -6.695 -1.181 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.922 -4.103 -1.794 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.868 -6.398 -0.254 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.263 -4.867 0.503 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.268 -4.072 -1.639 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.768 -5.683 -3.476 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.019 -5.429 -3.267 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.782 -6.913 -2.650 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.322 -5.525 -1.551 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.411 -6.728 -0.607 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.732 -5.117 0.078 1.00 0.00 H new ATOM 199 N ASP A 15 -2.510 -4.591 1.237 1.00 0.00 N ATOM 200 CA ASP A 15 -2.003 -3.826 2.377 1.00 0.00 C ATOM 201 C ASP A 15 -0.931 -2.854 1.929 1.00 0.00 C ATOM 202 O ASP A 15 -1.025 -1.673 2.229 1.00 0.00 O ATOM 203 CB ASP A 15 -1.448 -4.763 3.487 1.00 0.00 C ATOM 204 CG ASP A 15 -1.126 -4.031 4.768 1.00 0.00 C ATOM 205 OD1 ASP A 15 -0.630 -2.873 4.702 1.00 0.00 O ATOM 206 OD2 ASP A 15 -1.367 -4.613 5.861 1.00 0.00 O ATOM 0 H ASP A 15 -2.478 -5.605 1.342 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.838 -3.264 2.796 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.179 -5.544 3.695 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.548 -5.258 3.121 1.00 0.00 H new ATOM 211 N ASN A 16 0.100 -3.358 1.215 1.00 0.00 N ATOM 212 CA ASN A 16 1.254 -2.533 0.851 1.00 0.00 C ATOM 213 C ASN A 16 1.063 -1.799 -0.458 1.00 0.00 C ATOM 214 O ASN A 16 1.792 -0.841 -0.657 1.00 0.00 O ATOM 215 CB ASN A 16 2.514 -3.444 0.785 1.00 0.00 C ATOM 216 CG ASN A 16 3.835 -2.709 0.832 1.00 0.00 C ATOM 217 OD1 ASN A 16 4.956 -3.434 1.048 1.00 0.00 O flip ATOM 218 ND2 ASN A 16 3.872 -1.498 0.684 1.00 0.00 N flip ATOM 0 H ASN A 16 0.149 -4.322 0.886 1.00 0.00 H new ATOM 0 HA ASN A 16 1.375 -1.764 1.614 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.478 -4.150 1.615 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.473 -4.030 -0.133 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.010 -0.977 0.522 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.765 -1.007 0.722 1.00 0.00 H new ATOM 225 N LEU A 17 0.128 -2.193 -1.362 1.00 0.00 N ATOM 226 CA LEU A 17 -0.027 -1.482 -2.639 1.00 0.00 C ATOM 227 C LEU A 17 -1.445 -0.966 -2.788 1.00 0.00 C ATOM 228 O LEU A 17 -2.021 -1.058 -3.861 1.00 0.00 O ATOM 229 CB LEU A 17 0.464 -2.377 -3.822 1.00 0.00 C ATOM 230 CG LEU A 17 1.388 -1.657 -4.857 1.00 0.00 C ATOM 231 CD1 LEU A 17 1.785 -2.654 -5.983 1.00 0.00 C ATOM 232 CD2 LEU A 17 0.734 -0.392 -5.490 1.00 0.00 C ATOM 0 H LEU A 17 -0.509 -2.978 -1.228 1.00 0.00 H new ATOM 0 HA LEU A 17 0.610 -0.597 -2.656 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.001 -3.232 -3.412 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.407 -2.769 -4.347 1.00 0.00 H new ATOM 0 HG LEU A 17 2.269 -1.319 -4.311 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.429 -2.151 -6.704 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.318 -3.500 -5.549 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.886 -3.011 -6.486 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.428 0.060 -6.199 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.181 -0.677 -6.009 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.497 0.327 -4.705 1.00 0.00 H new ATOM 244 N ALA A 18 -2.011 -0.385 -1.702 1.00 0.00 N ATOM 245 CA ALA A 18 -3.308 0.290 -1.799 1.00 0.00 C ATOM 246 C ALA A 18 -3.367 1.403 -0.772 1.00 0.00 C ATOM 247 O ALA A 18 -3.505 2.550 -1.162 1.00 0.00 O ATOM 248 CB ALA A 18 -4.516 -0.673 -1.649 1.00 0.00 C ATOM 0 H ALA A 18 -1.593 -0.375 -0.772 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.389 0.705 -2.804 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.444 -0.108 -1.731 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.480 -1.427 -2.435 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.473 -1.161 -0.675 1.00 0.00 H new ATOM 254 N ALA A 19 -3.239 1.095 0.543 1.00 0.00 N ATOM 255 CA ALA A 19 -3.200 2.158 1.547 1.00 0.00 C ATOM 256 C ALA A 19 -1.857 2.862 1.599 1.00 0.00 C ATOM 257 O ALA A 19 -1.733 3.718 2.460 1.00 0.00 O ATOM 258 CB ALA A 19 -3.567 1.609 2.953 1.00 0.00 C ATOM 0 H ALA A 19 -3.164 0.147 0.913 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.944 2.895 1.244 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.530 2.419 3.681 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.572 1.188 2.928 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.856 0.833 3.238 1.00 0.00 H new ATOM 264 N ARG A 20 -0.862 2.548 0.730 1.00 0.00 N ATOM 265 CA ARG A 20 0.373 3.339 0.636 1.00 0.00 C ATOM 266 C ARG A 20 0.425 4.201 -0.611 1.00 0.00 C ATOM 267 O ARG A 20 1.129 5.197 -0.557 1.00 0.00 O ATOM 268 CB ARG A 20 1.628 2.418 0.727 1.00 0.00 C ATOM 269 CG ARG A 20 2.023 2.132 2.206 1.00 0.00 C ATOM 270 CD ARG A 20 2.869 3.299 2.807 1.00 0.00 C ATOM 271 NE ARG A 20 2.801 3.381 4.270 1.00 0.00 N ATOM 272 CZ ARG A 20 3.280 4.398 4.961 1.00 0.00 C ATOM 273 NH1 ARG A 20 3.926 5.402 4.411 1.00 0.00 N ATOM 274 NH2 ARG A 20 3.106 4.411 6.264 1.00 0.00 N ATOM 0 H ARG A 20 -0.899 1.754 0.091 1.00 0.00 H new ATOM 0 HA ARG A 20 0.375 4.020 1.487 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.427 1.477 0.215 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.464 2.890 0.211 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.123 1.989 2.803 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.592 1.204 2.259 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.909 3.175 2.506 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.525 4.242 2.382 1.00 0.00 H new ATOM 0 HE ARG A 20 2.362 2.614 4.778 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.078 5.420 3.402 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.276 6.163 4.993 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.610 3.645 6.720 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.467 5.187 6.819 1.00 0.00 H new ATOM 288 N ASP A 21 -0.275 3.871 -1.728 1.00 0.00 N ATOM 289 CA ASP A 21 -0.225 4.702 -2.935 1.00 0.00 C ATOM 290 C ASP A 21 -1.562 5.392 -3.090 1.00 0.00 C ATOM 291 O ASP A 21 -2.213 5.242 -4.112 1.00 0.00 O ATOM 292 CB ASP A 21 0.133 3.823 -4.164 1.00 0.00 C ATOM 293 CG ASP A 21 -0.882 2.727 -4.376 1.00 0.00 C ATOM 294 OD1 ASP A 21 -1.079 1.917 -3.428 1.00 0.00 O ATOM 295 OD2 ASP A 21 -1.491 2.662 -5.478 1.00 0.00 O ATOM 0 H ASP A 21 -0.869 3.046 -1.807 1.00 0.00 H new ATOM 0 HA ASP A 21 0.550 5.465 -2.855 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.187 4.448 -5.056 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.120 3.383 -4.023 1.00 0.00 H new ATOM 300 N PHE A 22 -1.972 6.163 -2.057 1.00 0.00 N ATOM 301 CA PHE A 22 -3.253 6.878 -2.098 1.00 0.00 C ATOM 302 C PHE A 22 -3.122 8.162 -1.300 1.00 0.00 C ATOM 303 O PHE A 22 -3.256 9.229 -1.878 1.00 0.00 O ATOM 304 CB PHE A 22 -4.420 5.962 -1.621 1.00 0.00 C ATOM 305 CG PHE A 22 -5.634 6.055 -2.564 1.00 0.00 C ATOM 306 CD1 PHE A 22 -6.313 7.272 -2.701 1.00 0.00 C ATOM 307 CD2 PHE A 22 -6.071 4.944 -3.298 1.00 0.00 C ATOM 308 CE1 PHE A 22 -7.412 7.379 -3.566 1.00 0.00 C ATOM 309 CE2 PHE A 22 -7.167 5.048 -4.158 1.00 0.00 C ATOM 310 CZ PHE A 22 -7.838 6.266 -4.294 1.00 0.00 C ATOM 0 H PHE A 22 -1.438 6.300 -1.199 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.504 7.151 -3.123 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.076 4.929 -1.571 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.719 6.248 -0.612 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.988 8.134 -2.137 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.556 4.000 -3.198 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.929 8.322 -3.669 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.496 4.186 -4.719 1.00 0.00 H new ATOM 0 HZ PHE A 22 -8.684 6.347 -4.960 1.00 0.00 H new ATOM 320 N ILE A 23 -2.844 8.060 0.025 1.00 0.00 N ATOM 321 CA ILE A 23 -2.627 9.246 0.855 1.00 0.00 C ATOM 322 C ILE A 23 -1.393 9.098 1.731 1.00 0.00 C ATOM 323 O ILE A 23 -1.451 9.430 2.904 1.00 0.00 O ATOM 324 CB ILE A 23 -3.961 9.644 1.579 1.00 0.00 C ATOM 325 CG1 ILE A 23 -4.709 8.475 2.295 1.00 0.00 C ATOM 326 CG2 ILE A 23 -4.941 10.298 0.559 1.00 0.00 C ATOM 327 CD1 ILE A 23 -3.990 7.950 3.567 1.00 0.00 C ATOM 0 H ILE A 23 -2.768 7.174 0.525 1.00 0.00 H new ATOM 0 HA ILE A 23 -2.381 10.108 0.235 1.00 0.00 H new ATOM 0 HB ILE A 23 -3.654 10.338 2.362 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.709 8.811 2.568 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.830 7.651 1.592 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -5.865 10.572 1.067 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.482 11.191 0.134 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.162 9.589 -0.239 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.572 7.140 4.006 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.000 7.582 3.299 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.893 8.760 4.290 1.00 0.00 H new ATOM 339 N ASN A 24 -0.244 8.627 1.176 1.00 0.00 N ATOM 340 CA ASN A 24 0.993 8.503 1.965 1.00 0.00 C ATOM 341 C ASN A 24 2.209 8.621 1.058 1.00 0.00 C ATOM 342 O ASN A 24 3.136 7.829 1.151 1.00 0.00 O ATOM 343 CB ASN A 24 1.049 7.144 2.719 1.00 0.00 C ATOM 344 CG ASN A 24 -0.303 6.624 3.133 1.00 0.00 C ATOM 345 OD1 ASN A 24 -1.085 6.103 2.162 1.00 0.00 O flip ATOM 346 ND2 ASN A 24 -0.639 6.678 4.306 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.157 8.334 0.203 1.00 0.00 H new ATOM 0 HA ASN A 24 0.999 9.310 2.698 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.533 6.404 2.081 1.00 0.00 H new ATOM 0 HB3 ASN A 24 1.672 7.256 3.606 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -0.009 7.082 4.999 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -1.550 6.319 4.593 1.00 0.00 H new ATOM 353 N TRP A 25 2.201 9.613 0.143 1.00 0.00 N ATOM 354 CA TRP A 25 3.165 9.633 -0.962 1.00 0.00 C ATOM 355 C TRP A 25 2.839 10.790 -1.889 1.00 0.00 C ATOM 356 O TRP A 25 3.742 11.540 -2.233 1.00 0.00 O ATOM 357 CB TRP A 25 3.226 8.260 -1.708 1.00 0.00 C ATOM 358 CG TRP A 25 2.972 8.314 -3.192 1.00 0.00 C ATOM 359 CD1 TRP A 25 3.879 8.394 -4.182 1.00 0.00 C ATOM 360 CD2 TRP A 25 1.615 8.264 -3.846 1.00 0.00 C ATOM 361 NE1 TRP A 25 3.264 8.398 -5.339 1.00 0.00 N ATOM 362 CE2 TRP A 25 1.923 8.326 -5.193 1.00 0.00 C ATOM 363 CE3 TRP A 25 0.295 8.176 -3.397 1.00 0.00 C ATOM 364 CZ2 TRP A 25 0.932 8.311 -6.172 1.00 0.00 C ATOM 365 CZ3 TRP A 25 -0.710 8.271 -4.366 1.00 0.00 C ATOM 366 CH2 TRP A 25 -0.402 8.294 -5.736 1.00 0.00 C ATOM 0 H TRP A 25 1.547 10.396 0.151 1.00 0.00 H new ATOM 0 HA TRP A 25 4.166 9.789 -0.560 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.209 7.820 -1.542 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.495 7.589 -1.257 1.00 0.00 H new ATOM 0 HD1 TRP A 25 4.949 8.447 -4.045 1.00 0.00 H new ATOM 0 HE1 TRP A 25 3.740 8.449 -6.240 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.061 8.041 -2.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 1.180 8.312 -7.223 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -1.742 8.328 -4.054 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.201 8.299 -6.463 1.00 0.00 H new ATOM 377 N LEU A 26 1.548 10.950 -2.278 1.00 0.00 N ATOM 378 CA LEU A 26 1.118 12.101 -3.070 1.00 0.00 C ATOM 379 C LEU A 26 0.460 13.149 -2.191 1.00 0.00 C ATOM 380 O LEU A 26 0.364 14.258 -2.690 1.00 0.00 O ATOM 381 CB LEU A 26 0.102 11.602 -4.139 1.00 0.00 C ATOM 382 CG LEU A 26 -0.136 12.570 -5.337 1.00 0.00 C ATOM 383 CD1 LEU A 26 1.011 12.473 -6.385 1.00 0.00 C ATOM 384 CD2 LEU A 26 -1.493 12.242 -6.024 1.00 0.00 C ATOM 0 H LEU A 26 0.801 10.294 -2.051 1.00 0.00 H new ATOM 0 HA LEU A 26 1.986 12.558 -3.546 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.451 10.646 -4.530 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.854 11.416 -3.649 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.156 13.586 -4.944 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.812 13.161 -7.206 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.958 12.735 -5.913 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.067 11.455 -6.770 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.652 12.923 -6.860 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.477 11.215 -6.390 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.303 12.357 -5.304 1.00 0.00 H new ATOM 396 N ILE A 27 -0.006 12.875 -0.939 1.00 0.00 N ATOM 397 CA ILE A 27 -0.657 13.901 -0.110 1.00 0.00 C ATOM 398 C ILE A 27 0.165 14.239 1.127 1.00 0.00 C ATOM 399 O ILE A 27 0.310 15.427 1.372 1.00 0.00 O ATOM 400 CB ILE A 27 -2.145 13.497 0.173 1.00 0.00 C ATOM 401 CG1 ILE A 27 -3.178 14.634 -0.121 1.00 0.00 C ATOM 402 CG2 ILE A 27 -2.356 12.932 1.600 1.00 0.00 C ATOM 403 CD1 ILE A 27 -3.058 15.878 0.805 1.00 0.00 C ATOM 0 H ILE A 27 0.062 11.959 -0.496 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.699 14.841 -0.660 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.342 12.697 -0.540 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.059 14.956 -1.156 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.184 14.225 -0.028 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.405 12.670 1.736 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.740 12.043 1.734 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.071 13.685 2.335 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.814 16.613 0.527 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.209 15.576 1.841 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.067 16.318 0.696 1.00 0.00 H new ATOM 415 N GLN A 28 0.718 13.286 1.931 1.00 0.00 N ATOM 416 CA GLN A 28 1.495 13.658 3.124 1.00 0.00 C ATOM 417 C GLN A 28 2.971 13.388 2.914 1.00 0.00 C ATOM 418 O GLN A 28 3.584 12.771 3.771 1.00 0.00 O ATOM 419 CB GLN A 28 1.015 12.936 4.419 1.00 0.00 C ATOM 420 CG GLN A 28 -0.489 13.150 4.727 1.00 0.00 C ATOM 421 CD GLN A 28 -0.773 12.927 6.193 1.00 0.00 C ATOM 422 OE1 GLN A 28 -1.140 11.823 6.565 1.00 0.00 O ATOM 423 NE2 GLN A 28 -0.606 13.960 7.051 1.00 0.00 N ATOM 0 H GLN A 28 0.637 12.282 1.771 1.00 0.00 H new ATOM 0 HA GLN A 28 1.330 14.726 3.265 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.209 11.868 4.323 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.605 13.292 5.264 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -0.782 14.161 4.445 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.089 12.465 4.127 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -0.298 14.868 6.702 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -0.788 13.831 8.046 1.00 0.00 H new ATOM 432 N THR A 29 3.573 13.852 1.794 1.00 0.00 N ATOM 433 CA THR A 29 5.010 13.643 1.596 1.00 0.00 C ATOM 434 C THR A 29 5.598 14.743 0.734 1.00 0.00 C ATOM 435 O THR A 29 6.352 15.546 1.262 1.00 0.00 O ATOM 436 CB THR A 29 5.260 12.217 1.033 1.00 0.00 C ATOM 437 OG1 THR A 29 4.833 11.262 2.022 1.00 0.00 O ATOM 438 CG2 THR A 29 6.754 11.992 0.668 1.00 0.00 C ATOM 0 H THR A 29 3.099 14.355 1.044 1.00 0.00 H new ATOM 0 HA THR A 29 5.529 13.703 2.553 1.00 0.00 H new ATOM 0 HB THR A 29 4.691 12.093 0.112 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.658 11.724 2.868 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.885 10.983 0.278 1.00 0.00 H new ATOM 0 HG22 THR A 29 7.057 12.716 -0.089 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.369 12.120 1.559 1.00 0.00 H new ATOM 446 N LYS A 30 5.282 14.808 -0.583 1.00 0.00 N ATOM 447 CA LYS A 30 5.854 15.861 -1.424 1.00 0.00 C ATOM 448 C LYS A 30 5.011 17.123 -1.396 1.00 0.00 C ATOM 449 O LYS A 30 5.403 18.075 -2.053 1.00 0.00 O ATOM 450 CB LYS A 30 6.033 15.371 -2.892 1.00 0.00 C ATOM 451 CG LYS A 30 6.860 14.057 -2.978 1.00 0.00 C ATOM 452 CD LYS A 30 7.292 13.754 -4.442 1.00 0.00 C ATOM 453 CE LYS A 30 8.016 12.384 -4.598 1.00 0.00 C ATOM 454 NZ LYS A 30 7.084 11.231 -4.614 1.00 0.00 N ATOM 0 H LYS A 30 4.655 14.162 -1.063 1.00 0.00 H new ATOM 0 HA LYS A 30 6.834 16.100 -1.012 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.053 15.211 -3.342 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.528 16.148 -3.474 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.744 14.139 -2.346 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.268 13.227 -2.592 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.411 13.767 -5.084 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.952 14.548 -4.791 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.594 12.389 -5.522 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.725 12.259 -3.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.625 10.349 -4.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.549 11.204 -3.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.423 11.330 -5.411 1.00 0.00 H new ATOM 468 N ILE A 31 3.863 17.163 -0.672 1.00 0.00 N ATOM 469 CA ILE A 31 3.003 18.349 -0.671 1.00 0.00 C ATOM 470 C ILE A 31 3.278 19.152 0.578 1.00 0.00 C ATOM 471 O ILE A 31 3.571 20.332 0.464 1.00 0.00 O ATOM 472 CB ILE A 31 1.497 17.959 -0.747 1.00 0.00 C ATOM 473 CG1 ILE A 31 1.229 16.871 -1.830 1.00 0.00 C ATOM 474 CG2 ILE A 31 0.595 19.212 -0.936 1.00 0.00 C ATOM 475 CD1 ILE A 31 1.787 17.180 -3.244 1.00 0.00 C ATOM 0 H ILE A 31 3.525 16.394 -0.093 1.00 0.00 H new ATOM 0 HA ILE A 31 3.227 18.948 -1.553 1.00 0.00 H new ATOM 0 HB ILE A 31 1.229 17.513 0.211 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.658 15.930 -1.487 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.152 16.720 -1.909 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.450 18.904 -0.985 1.00 0.00 H new ATOM 0 HG22 ILE A 31 0.734 19.891 -0.095 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.867 19.720 -1.861 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.545 16.359 -3.918 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.340 18.101 -3.618 1.00 0.00 H new ATOM 0 HD13 ILE A 31 2.869 17.298 -3.190 1.00 0.00 H new ATOM 487 N THR A 32 3.187 18.534 1.780 1.00 0.00 N ATOM 488 CA THR A 32 3.478 19.276 3.002 1.00 0.00 C ATOM 489 C THR A 32 4.862 19.870 2.878 1.00 0.00 C ATOM 490 O THR A 32 5.039 21.031 3.214 1.00 0.00 O ATOM 491 CB THR A 32 3.382 18.345 4.244 1.00 0.00 C ATOM 492 OG1 THR A 32 2.099 17.695 4.190 1.00 0.00 O ATOM 493 CG2 THR A 32 3.538 19.146 5.565 1.00 0.00 C ATOM 0 H THR A 32 2.923 17.558 1.916 1.00 0.00 H new ATOM 0 HA THR A 32 2.747 20.073 3.137 1.00 0.00 H new ATOM 0 HB THR A 32 4.188 17.612 4.228 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.003 17.096 4.960 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.466 18.466 6.414 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.509 19.641 5.578 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.748 19.895 5.632 1.00 0.00 H new ATOM 501 N ASP A 33 5.845 19.084 2.377 1.00 0.00 N ATOM 502 CA ASP A 33 7.185 19.624 2.158 1.00 0.00 C ATOM 503 C ASP A 33 7.221 20.330 0.829 1.00 0.00 C ATOM 504 O ASP A 33 6.355 20.135 -0.009 1.00 0.00 O ATOM 505 CB ASP A 33 8.254 18.502 2.176 1.00 0.00 C ATOM 506 CG ASP A 33 8.265 17.750 3.485 1.00 0.00 C ATOM 507 OD1 ASP A 33 7.254 17.811 4.238 1.00 0.00 O ATOM 508 OD2 ASP A 33 9.296 17.083 3.773 1.00 0.00 O ATOM 0 H ASP A 33 5.730 18.102 2.126 1.00 0.00 H new ATOM 0 HA ASP A 33 7.412 20.322 2.964 1.00 0.00 H new ATOM 0 HB2 ASP A 33 8.062 17.806 1.360 1.00 0.00 H new ATOM 0 HB3 ASP A 33 9.238 18.936 1.999 1.00 0.00 H new TER 513 ASP A 33