USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 243 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+ 143:sc= 0.0491 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= -0.188 K(o=-0.19,f=-3.2!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.105 K(o=-0.1,f=-2.2!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.654 11.859 2.107 1.00 10.00 N ATOM 2 CA SER A 1 -14.671 10.846 1.686 1.00 10.00 C ATOM 3 C SER A 1 -14.898 9.817 2.800 1.00 10.00 C ATOM 4 O SER A 1 -14.075 9.650 3.681 1.00 10.00 O ATOM 5 CB SER A 1 -14.079 10.171 0.447 1.00 10.00 C ATOM 6 OG SER A 1 -14.536 10.847 -0.717 1.00 10.00 O ATOM 0 H1 SER A 1 -13.065 12.119 1.291 1.00 10.00 H new ATOM 0 H2 SER A 1 -14.137 12.706 2.469 1.00 10.00 H new ATOM 0 H3 SER A 1 -13.052 11.457 2.854 1.00 10.00 H new ATOM 0 HA SER A 1 -15.638 11.304 1.477 1.00 10.00 H new ATOM 0 HB2 SER A 1 -12.990 10.194 0.491 1.00 10.00 H new ATOM 0 HB3 SER A 1 -14.375 9.123 0.413 1.00 10.00 H new ATOM 0 HG SER A 1 -14.158 10.419 -1.513 1.00 10.00 H new ATOM 14 N GLY A 2 -16.012 9.125 2.764 1.00 10.00 N ATOM 15 CA GLY A 2 -16.303 8.104 3.813 1.00 10.00 C ATOM 16 C GLY A 2 -17.215 7.021 3.232 1.00 10.00 C ATOM 17 O GLY A 2 -18.424 7.146 3.244 1.00 10.00 O ATOM 0 H GLY A 2 -16.733 9.226 2.050 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -15.374 7.659 4.170 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -16.781 8.575 4.672 1.00 10.00 H new ATOM 21 N ASN A 3 -16.641 5.960 2.720 1.00 10.00 N ATOM 22 CA ASN A 3 -17.470 4.862 2.130 1.00 10.00 C ATOM 23 C ASN A 3 -16.690 3.542 2.149 1.00 10.00 C ATOM 24 O ASN A 3 -15.537 3.498 2.538 1.00 10.00 O ATOM 25 CB ASN A 3 -17.750 5.307 0.688 1.00 10.00 C ATOM 26 CG ASN A 3 -19.016 4.619 0.160 1.00 10.00 C ATOM 27 OD1 ASN A 3 -19.783 4.056 0.916 1.00 10.00 O ATOM 28 ND2 ASN A 3 -19.270 4.641 -1.121 1.00 10.00 N ATOM 0 H ASN A 3 -15.633 5.806 2.685 1.00 10.00 H new ATOM 0 HA ASN A 3 -18.391 4.692 2.688 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -17.873 6.389 0.651 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -16.900 5.060 0.052 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -20.109 4.187 -1.482 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -18.630 5.112 -1.760 1.00 10.00 H new ATOM 35 N TYR A 4 -17.314 2.466 1.728 1.00 10.00 N ATOM 36 CA TYR A 4 -16.618 1.138 1.716 1.00 10.00 C ATOM 37 C TYR A 4 -15.322 1.209 0.887 1.00 10.00 C ATOM 38 O TYR A 4 -14.364 0.515 1.171 1.00 10.00 O ATOM 39 CB TYR A 4 -17.623 0.155 1.089 1.00 10.00 C ATOM 40 CG TYR A 4 -17.699 0.360 -0.411 1.00 10.00 C ATOM 41 CD1 TYR A 4 -18.604 1.283 -0.949 1.00 10.00 C ATOM 42 CD2 TYR A 4 -16.859 -0.373 -1.260 1.00 10.00 C ATOM 43 CE1 TYR A 4 -18.668 1.475 -2.333 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.923 -0.180 -2.645 1.00 10.00 C ATOM 45 CZ TYR A 4 -17.827 0.744 -3.180 1.00 10.00 C ATOM 46 OH TYR A 4 -17.889 0.936 -4.544 1.00 10.00 O ATOM 0 H TYR A 4 -18.277 2.450 1.392 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.324 0.825 2.718 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -17.323 -0.870 1.307 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -18.608 0.300 1.532 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -19.253 1.847 -0.295 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -16.162 -1.087 -0.846 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -19.366 2.187 -2.748 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -16.275 -0.744 -3.300 1.00 10.00 H new ATOM 0 HH TYR A 4 -17.239 0.352 -4.987 1.00 10.00 H new ATOM 56 N VAL A 5 -15.284 2.042 -0.129 1.00 10.00 N ATOM 57 CA VAL A 5 -14.048 2.154 -0.967 1.00 10.00 C ATOM 58 C VAL A 5 -12.896 2.747 -0.138 1.00 10.00 C ATOM 59 O VAL A 5 -11.756 2.356 -0.292 1.00 10.00 O ATOM 60 CB VAL A 5 -14.428 3.067 -2.145 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.608 4.514 -1.670 1.00 10.00 C ATOM 62 CG2 VAL A 5 -13.324 3.016 -3.206 1.00 10.00 C ATOM 0 H VAL A 5 -16.055 2.647 -0.412 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.701 1.184 -1.324 1.00 10.00 H new ATOM 0 HB VAL A 5 -15.369 2.717 -2.569 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -14.877 5.144 -2.518 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -15.399 4.556 -0.922 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -13.676 4.872 -1.233 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -13.592 3.663 -4.041 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -12.385 3.357 -2.770 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -13.209 1.992 -3.562 1.00 10.00 H new ATOM 72 N LEU A 6 -13.189 3.666 0.755 1.00 10.00 N ATOM 73 CA LEU A 6 -12.109 4.259 1.607 1.00 10.00 C ATOM 74 C LEU A 6 -11.458 3.155 2.443 1.00 10.00 C ATOM 75 O LEU A 6 -10.251 3.107 2.590 1.00 10.00 O ATOM 76 CB LEU A 6 -12.818 5.276 2.509 1.00 10.00 C ATOM 77 CG LEU A 6 -11.781 6.184 3.178 1.00 10.00 C ATOM 78 CD1 LEU A 6 -11.814 7.567 2.524 1.00 10.00 C ATOM 79 CD2 LEU A 6 -12.109 6.317 4.668 1.00 10.00 C ATOM 0 H LEU A 6 -14.126 4.029 0.929 1.00 10.00 H new ATOM 0 HA LEU A 6 -11.322 4.731 1.019 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -13.514 5.874 1.921 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -13.405 4.757 3.267 1.00 10.00 H new ATOM 0 HG LEU A 6 -10.788 5.751 3.060 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -11.076 8.212 3.000 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -11.583 7.473 1.463 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -12.807 8.002 2.642 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -11.373 6.963 5.146 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -13.102 6.751 4.785 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -12.086 5.332 5.135 1.00 10.00 H new ATOM 91 N ASP A 7 -12.250 2.252 2.964 1.00 10.00 N ATOM 92 CA ASP A 7 -11.683 1.128 3.763 1.00 10.00 C ATOM 93 C ASP A 7 -10.941 0.166 2.830 1.00 10.00 C ATOM 94 O ASP A 7 -9.936 -0.406 3.194 1.00 10.00 O ATOM 95 CB ASP A 7 -12.889 0.434 4.405 1.00 10.00 C ATOM 96 CG ASP A 7 -12.715 0.408 5.925 1.00 10.00 C ATOM 97 OD1 ASP A 7 -11.996 -0.452 6.405 1.00 10.00 O ATOM 98 OD2 ASP A 7 -13.303 1.250 6.584 1.00 10.00 O ATOM 0 H ASP A 7 -13.266 2.246 2.869 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.973 1.468 4.517 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.807 0.960 4.143 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -12.983 -0.582 4.022 1.00 10.00 H new ATOM 103 N LEU A 8 -11.432 -0.003 1.623 1.00 10.00 N ATOM 104 CA LEU A 8 -10.764 -0.922 0.645 1.00 10.00 C ATOM 105 C LEU A 8 -9.444 -0.323 0.145 1.00 10.00 C ATOM 106 O LEU A 8 -8.515 -1.047 -0.163 1.00 10.00 O ATOM 107 CB LEU A 8 -11.757 -1.073 -0.510 1.00 10.00 C ATOM 108 CG LEU A 8 -12.207 -2.533 -0.596 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.634 -2.661 -0.058 1.00 10.00 C ATOM 110 CD2 LEU A 8 -12.171 -2.994 -2.056 1.00 10.00 C ATOM 0 H LEU A 8 -12.271 0.459 1.272 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.516 -1.882 1.099 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.618 -0.423 -0.353 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.293 -0.767 -1.447 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.537 -3.154 -0.001 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.954 -3.701 -0.119 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.662 -2.334 0.981 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.304 -2.040 -0.652 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.492 -4.034 -2.117 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.841 -2.372 -2.650 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -11.155 -2.904 -2.441 1.00 10.00 H new ATOM 122 N ILE A 9 -9.347 0.990 0.070 1.00 10.00 N ATOM 123 CA ILE A 9 -8.069 1.629 -0.397 1.00 10.00 C ATOM 124 C ILE A 9 -6.884 1.050 0.389 1.00 10.00 C ATOM 125 O ILE A 9 -5.781 0.957 -0.115 1.00 10.00 O ATOM 126 CB ILE A 9 -8.238 3.130 -0.115 1.00 10.00 C ATOM 127 CG1 ILE A 9 -9.120 3.762 -1.202 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.870 3.826 -0.097 1.00 10.00 C ATOM 129 CD1 ILE A 9 -8.360 3.824 -2.534 1.00 10.00 C ATOM 0 H ILE A 9 -10.094 1.642 0.311 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.871 1.446 -1.453 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.711 3.254 0.859 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -10.033 3.180 -1.323 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -9.420 4.765 -0.899 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -7.005 4.889 0.104 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -6.248 3.386 0.682 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -6.384 3.698 -1.064 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -8.997 4.274 -3.296 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -7.460 4.426 -2.412 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -8.083 2.816 -2.842 1.00 10.00 H new ATOM 141 N TYR A 10 -7.122 0.642 1.614 1.00 10.00 N ATOM 142 CA TYR A 10 -6.030 0.035 2.441 1.00 10.00 C ATOM 143 C TYR A 10 -5.369 -1.118 1.660 1.00 10.00 C ATOM 144 O TYR A 10 -4.159 -1.244 1.630 1.00 10.00 O ATOM 145 CB TYR A 10 -6.733 -0.465 3.727 1.00 10.00 C ATOM 146 CG TYR A 10 -6.811 -1.983 3.758 1.00 10.00 C ATOM 147 CD1 TYR A 10 -5.730 -2.729 4.242 1.00 10.00 C ATOM 148 CD2 TYR A 10 -7.963 -2.641 3.300 1.00 10.00 C ATOM 149 CE1 TYR A 10 -5.798 -4.127 4.268 1.00 10.00 C ATOM 150 CE2 TYR A 10 -8.029 -4.038 3.324 1.00 10.00 C ATOM 151 CZ TYR A 10 -6.947 -4.782 3.809 1.00 10.00 C ATOM 152 OH TYR A 10 -7.012 -6.160 3.830 1.00 10.00 O ATOM 0 H TYR A 10 -8.028 0.704 2.078 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.233 0.739 2.682 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.191 -0.108 4.603 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.738 -0.046 3.782 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -4.842 -2.225 4.596 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -8.800 -2.068 2.929 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -4.963 -4.701 4.643 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -8.915 -4.543 2.968 1.00 10.00 H new ATOM 0 HH TYR A 10 -7.879 -6.452 3.478 1.00 10.00 H new ATOM 162 N SER A 11 -6.163 -1.940 1.014 1.00 10.00 N ATOM 163 CA SER A 11 -5.600 -3.070 0.215 1.00 10.00 C ATOM 164 C SER A 11 -4.928 -2.510 -1.041 1.00 10.00 C ATOM 165 O SER A 11 -3.883 -2.972 -1.454 1.00 10.00 O ATOM 166 CB SER A 11 -6.800 -3.948 -0.152 1.00 10.00 C ATOM 167 OG SER A 11 -6.340 -5.193 -0.670 1.00 10.00 O ATOM 0 H SER A 11 -7.181 -1.874 1.007 1.00 10.00 H new ATOM 0 HA SER A 11 -4.850 -3.641 0.762 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.423 -4.116 0.727 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.421 -3.442 -0.891 1.00 10.00 H new ATOM 0 HG SER A 11 -7.109 -5.755 -0.903 1.00 10.00 H new ATOM 173 N LEU A 12 -5.517 -1.497 -1.635 1.00 10.00 N ATOM 174 CA LEU A 12 -4.912 -0.872 -2.849 1.00 10.00 C ATOM 175 C LEU A 12 -3.555 -0.258 -2.488 1.00 10.00 C ATOM 176 O LEU A 12 -2.628 -0.269 -3.274 1.00 10.00 O ATOM 177 CB LEU A 12 -5.900 0.220 -3.281 1.00 10.00 C ATOM 178 CG LEU A 12 -6.606 -0.196 -4.576 1.00 10.00 C ATOM 179 CD1 LEU A 12 -7.576 0.908 -5.003 1.00 10.00 C ATOM 180 CD2 LEU A 12 -5.570 -0.416 -5.684 1.00 10.00 C ATOM 0 H LEU A 12 -6.394 -1.077 -1.327 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.742 -1.594 -3.647 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.635 0.389 -2.494 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -5.372 1.162 -3.431 1.00 10.00 H new ATOM 0 HG LEU A 12 -7.154 -1.122 -4.405 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -8.079 0.614 -5.924 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -8.317 1.065 -4.219 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -7.024 1.833 -5.171 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -6.077 -0.712 -6.603 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -5.019 0.508 -5.855 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -4.877 -1.202 -5.383 1.00 10.00 H new ATOM 192 N HIS A 13 -3.438 0.266 -1.293 1.00 10.00 N ATOM 193 CA HIS A 13 -2.148 0.875 -0.852 1.00 10.00 C ATOM 194 C HIS A 13 -1.111 -0.221 -0.567 1.00 10.00 C ATOM 195 O HIS A 13 0.078 0.003 -0.686 1.00 10.00 O ATOM 196 CB HIS A 13 -2.481 1.653 0.424 1.00 10.00 C ATOM 197 CG HIS A 13 -1.494 2.775 0.591 1.00 10.00 C ATOM 198 ND1 HIS A 13 -0.280 2.602 1.236 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.521 4.089 0.193 1.00 10.00 C ATOM 200 CE1 HIS A 13 0.367 3.781 1.208 1.00 10.00 C ATOM 201 NE2 HIS A 13 -0.346 4.722 0.584 1.00 10.00 N ATOM 0 H HIS A 13 -4.186 0.297 -0.601 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.719 1.523 -1.616 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.495 2.050 0.368 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.445 0.990 1.288 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -2.332 4.560 -0.343 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.344 3.946 1.638 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -0.085 5.696 0.428 1.00 10.00 H new ATOM 209 N LYS A 14 -1.551 -1.407 -0.205 1.00 10.00 N ATOM 210 CA LYS A 14 -0.585 -2.520 0.069 1.00 10.00 C ATOM 211 C LYS A 14 0.262 -2.794 -1.176 1.00 10.00 C ATOM 212 O LYS A 14 1.419 -3.161 -1.083 1.00 10.00 O ATOM 213 CB LYS A 14 -1.448 -3.741 0.408 1.00 10.00 C ATOM 214 CG LYS A 14 -1.172 -4.181 1.847 1.00 10.00 C ATOM 215 CD LYS A 14 -1.722 -3.133 2.815 1.00 10.00 C ATOM 216 CE LYS A 14 -1.589 -3.646 4.254 1.00 10.00 C ATOM 217 NZ LYS A 14 -0.758 -2.628 4.958 1.00 10.00 N ATOM 0 H LYS A 14 -2.535 -1.650 -0.088 1.00 10.00 H new ATOM 0 HA LYS A 14 0.100 -2.276 0.881 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.504 -3.498 0.288 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.228 -4.557 -0.281 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -1.637 -5.148 2.038 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -0.100 -4.307 2.001 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -1.178 -2.195 2.700 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -2.767 -2.925 2.587 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -2.566 -3.751 4.726 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -1.115 -4.627 4.280 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -0.625 -2.913 5.949 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 0.169 -2.554 4.492 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -1.237 -1.705 4.925 1.00 10.00 H new ATOM 231 N GLN A 15 -0.306 -2.598 -2.340 1.00 10.00 N ATOM 232 CA GLN A 15 0.463 -2.823 -3.606 1.00 10.00 C ATOM 233 C GLN A 15 1.615 -1.814 -3.708 1.00 10.00 C ATOM 234 O GLN A 15 2.617 -2.064 -4.350 1.00 10.00 O ATOM 235 CB GLN A 15 -0.545 -2.610 -4.741 1.00 10.00 C ATOM 236 CG GLN A 15 -1.307 -3.914 -5.005 1.00 10.00 C ATOM 237 CD GLN A 15 -0.376 -4.924 -5.684 1.00 10.00 C ATOM 238 OE1 GLN A 15 -0.172 -4.871 -6.881 1.00 10.00 O ATOM 239 NE2 GLN A 15 0.207 -5.845 -4.966 1.00 10.00 N ATOM 0 H GLN A 15 -1.270 -2.292 -2.470 1.00 10.00 H new ATOM 0 HA GLN A 15 0.905 -3.819 -3.646 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.244 -1.816 -4.476 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -0.027 -2.290 -5.645 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -1.683 -4.324 -4.067 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -2.173 -3.719 -5.638 1.00 10.00 H new ATOM 0 HE21 GLN A 15 0.038 -5.892 -3.961 1.00 10.00 H new ATOM 0 HE22 GLN A 15 0.832 -6.518 -5.410 1.00 10.00 H new ATOM 248 N ILE A 16 1.482 -0.684 -3.061 1.00 10.00 N ATOM 249 CA ILE A 16 2.569 0.343 -3.089 1.00 10.00 C ATOM 250 C ILE A 16 3.598 0.027 -1.996 1.00 10.00 C ATOM 251 O ILE A 16 4.776 0.280 -2.148 1.00 10.00 O ATOM 252 CB ILE A 16 1.863 1.680 -2.819 1.00 10.00 C ATOM 253 CG1 ILE A 16 1.116 2.124 -4.082 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.888 2.753 -2.435 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.282 2.617 -3.706 1.00 10.00 C ATOM 0 H ILE A 16 0.662 -0.427 -2.511 1.00 10.00 H new ATOM 0 HA ILE A 16 3.108 0.366 -4.036 1.00 10.00 H new ATOM 0 HB ILE A 16 1.159 1.549 -1.997 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.670 2.918 -4.584 1.00 10.00 H new ATOM 0 HG13 ILE A 16 1.043 1.293 -4.784 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.374 3.696 -2.246 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.420 2.443 -1.535 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.600 2.884 -3.250 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -0.811 2.932 -4.606 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -0.835 1.811 -3.224 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.198 3.460 -3.020 1.00 10.00 H new ATOM 267 N ASN A 17 3.154 -0.535 -0.902 1.00 10.00 N ATOM 268 CA ASN A 17 4.088 -0.886 0.212 1.00 10.00 C ATOM 269 C ASN A 17 4.921 -2.120 -0.159 1.00 10.00 C ATOM 270 O ASN A 17 6.103 -2.183 0.122 1.00 10.00 O ATOM 271 CB ASN A 17 3.185 -1.187 1.410 1.00 10.00 C ATOM 272 CG ASN A 17 3.708 -0.442 2.640 1.00 10.00 C ATOM 273 OD1 ASN A 17 4.515 -0.966 3.383 1.00 10.00 O ATOM 274 ND2 ASN A 17 3.284 0.767 2.888 1.00 10.00 N ATOM 0 H ASN A 17 2.176 -0.768 -0.730 1.00 10.00 H new ATOM 0 HA ASN A 17 4.793 -0.082 0.426 1.00 10.00 H new ATOM 0 HB2 ASN A 17 2.161 -0.881 1.194 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.163 -2.260 1.603 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.630 1.271 3.704 1.00 10.00 H new ATOM 0 HD22 ASN A 17 2.607 1.208 2.265 1.00 10.00 H new ATOM 281 N ARG A 18 4.315 -3.099 -0.793 1.00 10.00 N ATOM 282 CA ARG A 18 5.077 -4.330 -1.191 1.00 10.00 C ATOM 283 C ARG A 18 6.184 -3.975 -2.202 1.00 10.00 C ATOM 284 O ARG A 18 7.197 -4.642 -2.279 1.00 10.00 O ATOM 285 CB ARG A 18 4.041 -5.282 -1.813 1.00 10.00 C ATOM 286 CG ARG A 18 3.417 -4.657 -3.065 1.00 10.00 C ATOM 287 CD ARG A 18 3.956 -5.357 -4.316 1.00 10.00 C ATOM 288 NE ARG A 18 3.745 -4.385 -5.428 1.00 10.00 N ATOM 289 CZ ARG A 18 3.878 -4.773 -6.668 1.00 10.00 C ATOM 290 NH1 ARG A 18 5.070 -4.877 -7.195 1.00 10.00 N ATOM 291 NH2 ARG A 18 2.820 -5.056 -7.381 1.00 10.00 N ATOM 0 H ARG A 18 3.328 -3.099 -1.052 1.00 10.00 H new ATOM 0 HA ARG A 18 5.573 -4.793 -0.338 1.00 10.00 H new ATOM 0 HB2 ARG A 18 4.517 -6.228 -2.071 1.00 10.00 H new ATOM 0 HB3 ARG A 18 3.262 -5.506 -1.085 1.00 10.00 H new ATOM 0 HG2 ARG A 18 2.331 -4.747 -3.026 1.00 10.00 H new ATOM 0 HG3 ARG A 18 3.647 -3.592 -3.105 1.00 10.00 H new ATOM 0 HD2 ARG A 18 5.011 -5.605 -4.205 1.00 10.00 H new ATOM 0 HD3 ARG A 18 3.427 -6.291 -4.504 1.00 10.00 H new ATOM 0 HE ARG A 18 3.497 -3.418 -5.220 1.00 10.00 H new ATOM 0 HH11 ARG A 18 5.895 -4.655 -6.638 1.00 10.00 H new ATOM 0 HH12 ARG A 18 5.175 -5.180 -8.163 1.00 10.00 H new ATOM 0 HH21 ARG A 18 1.890 -4.974 -6.969 1.00 10.00 H new ATOM 0 HH22 ARG A 18 2.924 -5.359 -8.349 1.00 10.00 H new ATOM 305 N GLY A 19 6.003 -2.918 -2.962 1.00 10.00 N ATOM 306 CA GLY A 19 7.046 -2.505 -3.948 1.00 10.00 C ATOM 307 C GLY A 19 7.952 -1.435 -3.318 1.00 10.00 C ATOM 308 O GLY A 19 9.053 -1.197 -3.775 1.00 10.00 O ATOM 0 H GLY A 19 5.174 -2.324 -2.939 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.640 -3.368 -4.249 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.575 -2.113 -4.849 1.00 10.00 H new ATOM 312 N LEU A 20 7.493 -0.788 -2.271 1.00 10.00 N ATOM 313 CA LEU A 20 8.318 0.263 -1.602 1.00 10.00 C ATOM 314 C LEU A 20 9.250 -0.377 -0.567 1.00 10.00 C ATOM 315 O LEU A 20 10.384 0.034 -0.403 1.00 10.00 O ATOM 316 CB LEU A 20 7.293 1.188 -0.926 1.00 10.00 C ATOM 317 CG LEU A 20 7.989 2.114 0.078 1.00 10.00 C ATOM 318 CD1 LEU A 20 9.028 2.978 -0.643 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.947 3.018 0.741 1.00 10.00 C ATOM 0 H LEU A 20 6.577 -0.946 -1.851 1.00 10.00 H new ATOM 0 HA LEU A 20 8.956 0.806 -2.299 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.776 1.782 -1.680 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.536 0.592 -0.416 1.00 10.00 H new ATOM 0 HG LEU A 20 8.489 1.511 0.836 1.00 10.00 H new ATOM 0 HD11 LEU A 20 9.519 3.634 0.077 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.772 2.335 -1.114 1.00 10.00 H new ATOM 0 HD13 LEU A 20 8.534 3.581 -1.405 1.00 10.00 H new ATOM 0 HD21 LEU A 20 7.439 3.678 1.456 1.00 10.00 H new ATOM 0 HD22 LEU A 20 6.447 3.617 -0.021 1.00 10.00 H new ATOM 0 HD23 LEU A 20 6.211 2.405 1.261 1.00 10.00 H new ATOM 331 N LYS A 21 8.776 -1.377 0.128 1.00 10.00 N ATOM 332 CA LYS A 21 9.619 -2.059 1.161 1.00 10.00 C ATOM 333 C LYS A 21 10.888 -2.648 0.532 1.00 10.00 C ATOM 334 O LYS A 21 11.968 -2.531 1.079 1.00 10.00 O ATOM 335 CB LYS A 21 8.734 -3.171 1.726 1.00 10.00 C ATOM 336 CG LYS A 21 9.416 -3.805 2.940 1.00 10.00 C ATOM 337 CD LYS A 21 8.881 -5.226 3.144 1.00 10.00 C ATOM 338 CE LYS A 21 8.512 -5.428 4.617 1.00 10.00 C ATOM 339 NZ LYS A 21 7.150 -4.838 4.765 1.00 10.00 N ATOM 0 H LYS A 21 7.834 -1.755 0.025 1.00 10.00 H new ATOM 0 HA LYS A 21 9.951 -1.366 1.933 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.763 -2.767 2.012 1.00 10.00 H new ATOM 0 HB3 LYS A 21 8.552 -3.927 0.963 1.00 10.00 H new ATOM 0 HG2 LYS A 21 10.496 -3.829 2.792 1.00 10.00 H new ATOM 0 HG3 LYS A 21 9.230 -3.204 3.830 1.00 10.00 H new ATOM 0 HD2 LYS A 21 8.007 -5.391 2.514 1.00 10.00 H new ATOM 0 HD3 LYS A 21 9.633 -5.956 2.843 1.00 10.00 H new ATOM 0 HE2 LYS A 21 8.514 -6.485 4.882 1.00 10.00 H new ATOM 0 HE3 LYS A 21 9.228 -4.934 5.273 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 6.832 -4.940 5.750 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 7.180 -3.829 4.514 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 6.487 -5.332 4.134 1.00 10.00 H new ATOM 353 N LYS A 22 10.762 -3.279 -0.607 1.00 10.00 N ATOM 354 CA LYS A 22 11.963 -3.881 -1.275 1.00 10.00 C ATOM 355 C LYS A 22 12.977 -2.792 -1.658 1.00 10.00 C ATOM 356 O LYS A 22 14.165 -3.046 -1.733 1.00 10.00 O ATOM 357 CB LYS A 22 11.431 -4.605 -2.521 1.00 10.00 C ATOM 358 CG LYS A 22 10.722 -3.613 -3.452 1.00 10.00 C ATOM 359 CD LYS A 22 11.563 -3.401 -4.714 1.00 10.00 C ATOM 360 CE LYS A 22 10.944 -4.179 -5.879 1.00 10.00 C ATOM 361 NZ LYS A 22 11.933 -4.070 -6.989 1.00 10.00 N ATOM 0 H LYS A 22 9.881 -3.405 -1.106 1.00 10.00 H new ATOM 0 HA LYS A 22 12.488 -4.569 -0.612 1.00 10.00 H new ATOM 0 HB2 LYS A 22 12.254 -5.086 -3.050 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.739 -5.393 -2.224 1.00 10.00 H new ATOM 0 HG2 LYS A 22 9.736 -3.992 -3.720 1.00 10.00 H new ATOM 0 HG3 LYS A 22 10.571 -2.663 -2.940 1.00 10.00 H new ATOM 0 HD2 LYS A 22 11.612 -2.340 -4.957 1.00 10.00 H new ATOM 0 HD3 LYS A 22 12.586 -3.736 -4.542 1.00 10.00 H new ATOM 0 HE2 LYS A 22 10.768 -5.220 -5.608 1.00 10.00 H new ATOM 0 HE3 LYS A 22 9.981 -3.758 -6.167 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 11.577 -4.580 -7.823 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 12.075 -3.068 -7.230 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 12.838 -4.486 -6.690 1.00 10.00 H new ATOM 375 N ILE A 23 12.524 -1.583 -1.880 1.00 10.00 N ATOM 376 CA ILE A 23 13.468 -0.478 -2.232 1.00 10.00 C ATOM 377 C ILE A 23 14.229 -0.047 -0.974 1.00 10.00 C ATOM 378 O ILE A 23 15.411 0.239 -1.017 1.00 10.00 O ATOM 379 CB ILE A 23 12.591 0.666 -2.762 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.904 0.236 -4.067 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.454 1.904 -3.026 1.00 10.00 C ATOM 382 CD1 ILE A 23 12.954 -0.109 -5.128 1.00 10.00 C ATOM 0 H ILE A 23 11.541 -1.314 -1.833 1.00 10.00 H new ATOM 0 HA ILE A 23 14.206 -0.778 -2.976 1.00 10.00 H new ATOM 0 HB ILE A 23 11.833 0.905 -2.016 1.00 10.00 H new ATOM 0 HG12 ILE A 23 11.265 -0.628 -3.883 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.260 1.038 -4.429 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.826 2.712 -3.402 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.933 2.218 -2.099 1.00 10.00 H new ATOM 0 HG23 ILE A 23 14.218 1.664 -3.766 1.00 10.00 H new ATOM 0 HD11 ILE A 23 12.455 -0.412 -6.048 1.00 10.00 H new ATOM 0 HD12 ILE A 23 13.575 0.765 -5.323 1.00 10.00 H new ATOM 0 HD13 ILE A 23 13.580 -0.926 -4.768 1.00 10.00 H new ATOM 394 N VAL A 24 13.556 -0.022 0.147 1.00 10.00 N ATOM 395 CA VAL A 24 14.225 0.366 1.427 1.00 10.00 C ATOM 396 C VAL A 24 15.124 -0.783 1.898 1.00 10.00 C ATOM 397 O VAL A 24 16.257 -0.576 2.289 1.00 10.00 O ATOM 398 CB VAL A 24 13.082 0.612 2.424 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.660 0.955 3.800 1.00 10.00 C ATOM 400 CG2 VAL A 24 12.217 1.779 1.937 1.00 10.00 C ATOM 0 H VAL A 24 12.567 -0.255 0.232 1.00 10.00 H new ATOM 0 HA VAL A 24 14.855 1.250 1.323 1.00 10.00 H new ATOM 0 HB VAL A 24 12.474 -0.290 2.498 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.846 1.129 4.504 1.00 10.00 H new ATOM 0 HG12 VAL A 24 14.275 0.127 4.153 1.00 10.00 H new ATOM 0 HG13 VAL A 24 14.272 1.854 3.724 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.407 1.952 2.645 1.00 10.00 H new ATOM 0 HG22 VAL A 24 12.829 2.678 1.859 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.799 1.539 0.959 1.00 10.00 H new ATOM 410 N LEU A 25 14.623 -1.992 1.843 1.00 10.00 N ATOM 411 CA LEU A 25 15.435 -3.178 2.268 1.00 10.00 C ATOM 412 C LEU A 25 16.599 -3.392 1.295 1.00 10.00 C ATOM 413 O LEU A 25 17.687 -3.762 1.689 1.00 10.00 O ATOM 414 CB LEU A 25 14.475 -4.372 2.215 1.00 10.00 C ATOM 415 CG LEU A 25 13.388 -4.216 3.282 1.00 10.00 C ATOM 416 CD1 LEU A 25 12.440 -5.418 3.228 1.00 10.00 C ATOM 417 CD2 LEU A 25 14.033 -4.141 4.671 1.00 10.00 C ATOM 0 H LEU A 25 13.681 -2.211 1.520 1.00 10.00 H new ATOM 0 HA LEU A 25 15.861 -3.045 3.263 1.00 10.00 H new ATOM 0 HB2 LEU A 25 14.020 -4.440 1.227 1.00 10.00 H new ATOM 0 HB3 LEU A 25 15.025 -5.299 2.377 1.00 10.00 H new ATOM 0 HG LEU A 25 12.828 -3.300 3.092 1.00 10.00 H new ATOM 0 HD11 LEU A 25 11.667 -5.306 3.988 1.00 10.00 H new ATOM 0 HD12 LEU A 25 11.976 -5.471 2.243 1.00 10.00 H new ATOM 0 HD13 LEU A 25 13.002 -6.333 3.414 1.00 10.00 H new ATOM 0 HD21 LEU A 25 13.256 -4.030 5.427 1.00 10.00 H new ATOM 0 HD22 LEU A 25 14.596 -5.055 4.861 1.00 10.00 H new ATOM 0 HD23 LEU A 25 14.706 -3.285 4.714 1.00 10.00 H new ATOM 429 N GLY A 26 16.368 -3.159 0.026 1.00 10.00 N ATOM 430 CA GLY A 26 17.448 -3.342 -0.991 1.00 10.00 C ATOM 431 C GLY A 26 18.615 -2.378 -0.717 1.00 10.00 C ATOM 432 O GLY A 26 19.733 -2.626 -1.126 1.00 10.00 O ATOM 0 H GLY A 26 15.472 -2.848 -0.350 1.00 10.00 H new ATOM 0 HA2 GLY A 26 17.806 -4.371 -0.969 1.00 10.00 H new ATOM 0 HA3 GLY A 26 17.049 -3.165 -1.990 1.00 10.00 H new ATOM 436 N TRP A 27 18.366 -1.283 -0.035 1.00 10.00 N ATOM 437 CA TRP A 27 19.466 -0.311 0.256 1.00 10.00 C ATOM 438 C TRP A 27 19.946 -0.451 1.706 1.00 10.00 C ATOM 439 O TRP A 27 21.133 -0.474 1.971 1.00 10.00 O ATOM 440 CB TRP A 27 18.847 1.071 0.028 1.00 10.00 C ATOM 441 CG TRP A 27 19.077 1.493 -1.389 1.00 10.00 C ATOM 442 CD1 TRP A 27 18.218 1.279 -2.412 1.00 10.00 C ATOM 443 CD2 TRP A 27 20.222 2.193 -1.955 1.00 10.00 C ATOM 444 NE1 TRP A 27 18.763 1.805 -3.570 1.00 10.00 N ATOM 445 CE2 TRP A 27 19.998 2.379 -3.339 1.00 10.00 C ATOM 446 CE3 TRP A 27 21.422 2.682 -1.407 1.00 10.00 C ATOM 447 CZ2 TRP A 27 20.930 3.025 -4.152 1.00 10.00 C ATOM 448 CZ3 TRP A 27 22.363 3.332 -2.221 1.00 10.00 C ATOM 449 CH2 TRP A 27 22.117 3.503 -3.591 1.00 10.00 C ATOM 0 H TRP A 27 17.450 -1.023 0.331 1.00 10.00 H new ATOM 0 HA TRP A 27 20.336 -0.481 -0.378 1.00 10.00 H new ATOM 0 HB2 TRP A 27 17.778 1.042 0.241 1.00 10.00 H new ATOM 0 HB3 TRP A 27 19.289 1.796 0.711 1.00 10.00 H new ATOM 0 HD1 TRP A 27 17.263 0.780 -2.337 1.00 10.00 H new ATOM 0 HE1 TRP A 27 18.308 1.773 -4.483 1.00 10.00 H new ATOM 0 HE3 TRP A 27 21.621 2.556 -0.353 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 20.735 3.154 -5.206 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 23.281 3.702 -1.790 1.00 10.00 H new ATOM 0 HH2 TRP A 27 22.845 4.004 -4.212 1.00 10.00 H new ATOM 460 N ALA A 28 19.034 -0.538 2.645 1.00 10.00 N ATOM 461 CA ALA A 28 19.438 -0.671 4.080 1.00 10.00 C ATOM 462 C ALA A 28 18.948 -2.006 4.657 1.00 10.00 C ATOM 463 O ALA A 28 19.751 -2.691 5.269 1.00 10.00 O ATOM 464 CB ALA A 28 18.762 0.504 4.790 1.00 10.00 C ATOM 465 OXT ALA A 28 17.780 -2.317 4.481 1.00 10.00 O ATOM 0 H ALA A 28 18.028 -0.523 2.479 1.00 10.00 H new ATOM 0 HA ALA A 28 20.521 -0.657 4.205 1.00 10.00 H new ATOM 0 HB1 ALA A 28 19.009 0.479 5.851 1.00 10.00 H new ATOM 0 HB2 ALA A 28 19.113 1.441 4.358 1.00 10.00 H new ATOM 0 HB3 ALA A 28 17.681 0.430 4.667 1.00 10.00 H new TER 471 ALA A 28