USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 291 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 19 HIS : no HE2:sc= -0.259 K(o=-0.16,f=-3.2) USER MOD Set 1.2: A 40 ASN : amide:sc= 0.0951 K(o=-0.16,f=-5.8!) USER MOD Set 2.1: A 1 ALA N :NH3+ 149:sc= 0.00376 (180deg=0) USER MOD Set 2.2: A 10 ASN : amide:sc= -0.157 K(o=1,f=-1.6) USER MOD Set 2.3: A 13 HIS : no HE2:sc= 1.16 K(o=1,f=-5.1!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.124 USER MOD Single : A 7 SER OG : rot -91:sc= 0.0484 USER MOD Single : A 12 ASN : amide:sc= -3.57! K(o=-3.6!,f=-0.81) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0.655 K(o=0.66,f=-8.7!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -170:sc= -0.0147 (180deg=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.949 5.706 6.520 1.00 0.00 N ATOM 2 CA ALA A 1 1.793 6.896 6.750 1.00 0.00 C ATOM 3 C ALA A 1 1.854 7.754 5.496 1.00 0.00 C ATOM 4 O ALA A 1 2.033 7.236 4.392 1.00 0.00 O ATOM 5 CB ALA A 1 3.193 6.475 7.173 1.00 0.00 C ATOM 0 H1 ALA A 1 1.299 4.915 7.098 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.033 5.921 6.785 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.986 5.443 5.515 1.00 0.00 H new ATOM 0 HA ALA A 1 1.350 7.487 7.551 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.805 7.362 7.339 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.136 5.895 8.094 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.642 5.866 6.389 1.00 0.00 H new ATOM 13 N THR A 2 1.712 9.062 5.664 1.00 0.00 N ATOM 14 CA THR A 2 1.766 9.982 4.543 1.00 0.00 C ATOM 15 C THR A 2 3.177 10.030 3.973 1.00 0.00 C ATOM 16 O THR A 2 4.149 10.213 4.707 1.00 0.00 O ATOM 17 CB THR A 2 1.316 11.390 4.963 1.00 0.00 C ATOM 18 OG1 THR A 2 1.589 11.591 6.357 1.00 0.00 O ATOM 19 CG2 THR A 2 -0.167 11.589 4.694 1.00 0.00 C ATOM 0 H THR A 2 1.558 9.507 6.569 1.00 0.00 H new ATOM 0 HA THR A 2 1.082 9.622 3.774 1.00 0.00 H new ATOM 0 HB THR A 2 1.872 12.119 4.374 1.00 0.00 H new ATOM 0 HG1 THR A 2 1.302 12.490 6.620 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.461 12.593 5.000 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.364 11.462 3.630 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.741 10.855 5.260 1.00 0.00 H new ATOM 27 N CYS A 3 3.292 9.840 2.670 1.00 0.00 N ATOM 28 CA CYS A 3 4.590 9.835 2.013 1.00 0.00 C ATOM 29 C CYS A 3 5.090 11.250 1.720 1.00 0.00 C ATOM 30 O CYS A 3 5.347 11.596 0.568 1.00 0.00 O ATOM 31 CB CYS A 3 4.530 9.011 0.733 1.00 0.00 C ATOM 32 SG CYS A 3 4.245 7.240 1.030 1.00 0.00 S ATOM 0 H CYS A 3 2.501 9.687 2.044 1.00 0.00 H new ATOM 0 HA CYS A 3 5.304 9.377 2.698 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.734 9.398 0.097 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.464 9.135 0.185 1.00 0.00 H new ATOM 37 N ASP A 4 5.237 12.051 2.774 1.00 0.00 N ATOM 38 CA ASP A 4 5.721 13.421 2.667 1.00 0.00 C ATOM 39 C ASP A 4 4.942 14.226 1.634 1.00 0.00 C ATOM 40 O ASP A 4 3.752 14.497 1.811 1.00 0.00 O ATOM 41 CB ASP A 4 7.217 13.451 2.351 1.00 0.00 C ATOM 42 CG ASP A 4 8.082 12.914 3.474 1.00 0.00 C ATOM 43 OD1 ASP A 4 7.542 12.536 4.535 1.00 0.00 O ATOM 44 OD2 ASP A 4 9.316 12.888 3.308 1.00 0.00 O ATOM 0 H ASP A 4 5.022 11.764 3.729 1.00 0.00 H new ATOM 0 HA ASP A 4 5.560 13.891 3.637 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.402 12.867 1.449 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.514 14.477 2.133 1.00 0.00 H new ATOM 49 N LEU A 5 5.626 14.616 0.567 1.00 0.00 N ATOM 50 CA LEU A 5 5.037 15.412 -0.500 1.00 0.00 C ATOM 51 C LEU A 5 4.234 14.564 -1.484 1.00 0.00 C ATOM 52 O LEU A 5 4.199 14.852 -2.683 1.00 0.00 O ATOM 53 CB LEU A 5 6.147 16.144 -1.245 1.00 0.00 C ATOM 54 CG LEU A 5 6.954 17.141 -0.413 1.00 0.00 C ATOM 55 CD1 LEU A 5 7.967 17.862 -1.289 1.00 0.00 C ATOM 56 CD2 LEU A 5 6.036 18.141 0.271 1.00 0.00 C ATOM 0 H LEU A 5 6.609 14.388 0.417 1.00 0.00 H new ATOM 0 HA LEU A 5 4.345 16.120 -0.044 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.832 15.404 -1.658 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.705 16.675 -2.088 1.00 0.00 H new ATOM 0 HG LEU A 5 7.490 16.589 0.359 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.534 18.569 -0.683 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.648 17.135 -1.732 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.446 18.400 -2.081 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.632 18.840 0.857 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.470 18.689 -0.482 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.347 17.611 0.929 1.00 0.00 H new ATOM 68 N ALA A 6 3.579 13.536 -0.978 1.00 0.00 N ATOM 69 CA ALA A 6 2.763 12.663 -1.811 1.00 0.00 C ATOM 70 C ALA A 6 1.395 13.287 -2.054 1.00 0.00 C ATOM 71 O ALA A 6 0.366 12.705 -1.719 1.00 0.00 O ATOM 72 CB ALA A 6 2.621 11.291 -1.175 1.00 0.00 C ATOM 0 H ALA A 6 3.594 13.282 0.010 1.00 0.00 H new ATOM 0 HA ALA A 6 3.262 12.541 -2.772 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.008 10.655 -1.814 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.607 10.842 -1.055 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.146 11.390 -0.199 1.00 0.00 H new ATOM 78 N SER A 7 1.389 14.481 -2.615 1.00 0.00 N ATOM 79 CA SER A 7 0.154 15.187 -2.883 1.00 0.00 C ATOM 80 C SER A 7 -0.541 14.645 -4.127 1.00 0.00 C ATOM 81 O SER A 7 -1.719 14.289 -4.084 1.00 0.00 O ATOM 82 CB SER A 7 0.436 16.682 -3.025 1.00 0.00 C ATOM 83 OG SER A 7 1.636 16.909 -3.751 1.00 0.00 O ATOM 0 H SER A 7 2.231 14.983 -2.895 1.00 0.00 H new ATOM 0 HA SER A 7 -0.522 15.030 -2.042 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.398 17.166 -3.534 1.00 0.00 H new ATOM 0 HB3 SER A 7 0.513 17.136 -2.037 1.00 0.00 H new ATOM 0 HG SER A 7 2.390 16.963 -3.128 1.00 0.00 H new ATOM 89 N ILE A 8 0.189 14.583 -5.229 1.00 0.00 N ATOM 90 CA ILE A 8 -0.365 14.090 -6.480 1.00 0.00 C ATOM 91 C ILE A 8 -0.457 12.566 -6.479 1.00 0.00 C ATOM 92 O ILE A 8 -1.476 11.992 -6.865 1.00 0.00 O ATOM 93 CB ILE A 8 0.474 14.553 -7.688 1.00 0.00 C ATOM 94 CG1 ILE A 8 0.623 16.078 -7.678 1.00 0.00 C ATOM 95 CG2 ILE A 8 -0.173 14.089 -8.982 1.00 0.00 C ATOM 96 CD1 ILE A 8 1.502 16.609 -8.790 1.00 0.00 C ATOM 0 H ILE A 8 1.167 14.868 -5.283 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.368 14.506 -6.570 1.00 0.00 H new ATOM 0 HB ILE A 8 1.467 14.110 -7.618 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.365 16.532 -7.759 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.038 16.388 -6.719 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.428 14.421 -9.829 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.237 13.001 -8.987 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.175 14.511 -9.060 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.561 17.695 -8.720 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.502 16.184 -8.698 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.077 16.330 -9.754 1.00 0.00 H new ATOM 108 N PHE A 9 0.615 11.919 -6.047 1.00 0.00 N ATOM 109 CA PHE A 9 0.665 10.462 -5.998 1.00 0.00 C ATOM 110 C PHE A 9 0.476 9.945 -4.575 1.00 0.00 C ATOM 111 O PHE A 9 1.221 9.089 -4.118 1.00 0.00 O ATOM 112 CB PHE A 9 1.987 9.948 -6.595 1.00 0.00 C ATOM 113 CG PHE A 9 3.210 10.749 -6.213 1.00 0.00 C ATOM 114 CD1 PHE A 9 3.443 11.121 -4.897 1.00 0.00 C ATOM 115 CD2 PHE A 9 4.126 11.129 -7.181 1.00 0.00 C ATOM 116 CE1 PHE A 9 4.562 11.855 -4.557 1.00 0.00 C ATOM 117 CE2 PHE A 9 5.247 11.864 -6.845 1.00 0.00 C ATOM 118 CZ PHE A 9 5.466 12.227 -5.531 1.00 0.00 C ATOM 0 H PHE A 9 1.466 12.380 -5.724 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.159 10.079 -6.599 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.134 8.915 -6.280 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.900 9.941 -7.681 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.740 10.833 -4.129 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.962 10.847 -8.211 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.730 12.138 -3.528 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.952 12.154 -7.610 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.342 12.800 -5.266 1.00 0.00 H new ATOM 128 N ASN A 10 -0.530 10.465 -3.885 1.00 0.00 N ATOM 129 CA ASN A 10 -0.825 10.063 -2.506 1.00 0.00 C ATOM 130 C ASN A 10 -1.037 8.556 -2.385 1.00 0.00 C ATOM 131 O ASN A 10 -0.709 7.944 -1.363 1.00 0.00 O ATOM 132 CB ASN A 10 -2.060 10.818 -1.993 1.00 0.00 C ATOM 133 CG ASN A 10 -2.357 10.554 -0.524 1.00 0.00 C ATOM 134 OD1 ASN A 10 -2.736 9.451 -0.139 1.00 0.00 O ATOM 135 ND2 ASN A 10 -2.183 11.568 0.309 1.00 0.00 N ATOM 0 H ASN A 10 -1.164 11.173 -4.257 1.00 0.00 H new ATOM 0 HA ASN A 10 0.038 10.321 -1.893 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.911 11.888 -2.140 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.926 10.532 -2.589 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.365 11.447 1.305 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.867 12.471 -0.045 1.00 0.00 H new ATOM 142 N VAL A 11 -1.589 7.972 -3.430 1.00 0.00 N ATOM 143 CA VAL A 11 -1.877 6.543 -3.479 1.00 0.00 C ATOM 144 C VAL A 11 -0.648 5.660 -3.255 1.00 0.00 C ATOM 145 O VAL A 11 -0.784 4.471 -2.953 1.00 0.00 O ATOM 146 CB VAL A 11 -2.541 6.153 -4.811 1.00 0.00 C ATOM 147 CG1 VAL A 11 -3.927 6.762 -4.912 1.00 0.00 C ATOM 148 CG2 VAL A 11 -1.682 6.574 -5.995 1.00 0.00 C ATOM 0 H VAL A 11 -1.854 8.475 -4.277 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.564 6.363 -2.652 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.637 5.068 -4.836 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.382 6.476 -5.860 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.544 6.400 -4.090 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.852 7.848 -4.859 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.175 6.286 -6.923 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.544 7.655 -5.978 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.711 6.083 -5.933 1.00 0.00 H new ATOM 158 N ASN A 12 0.545 6.227 -3.398 1.00 0.00 N ATOM 159 CA ASN A 12 1.786 5.463 -3.216 1.00 0.00 C ATOM 160 C ASN A 12 2.066 5.135 -1.748 1.00 0.00 C ATOM 161 O ASN A 12 3.216 5.053 -1.332 1.00 0.00 O ATOM 162 CB ASN A 12 2.993 6.196 -3.835 1.00 0.00 C ATOM 163 CG ASN A 12 3.432 7.473 -3.110 1.00 0.00 C ATOM 164 OD1 ASN A 12 4.444 8.070 -3.472 1.00 0.00 O ATOM 165 ND2 ASN A 12 2.687 7.914 -2.105 1.00 0.00 N ATOM 0 H ASN A 12 0.685 7.208 -3.638 1.00 0.00 H new ATOM 0 HA ASN A 12 1.640 4.519 -3.741 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.838 5.508 -3.865 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.752 6.450 -4.867 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.949 8.768 -1.612 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.852 7.399 -1.825 1.00 0.00 H new ATOM 172 N HIS A 13 1.022 4.920 -0.970 1.00 0.00 N ATOM 173 CA HIS A 13 1.196 4.587 0.433 1.00 0.00 C ATOM 174 C HIS A 13 0.146 3.574 0.883 1.00 0.00 C ATOM 175 O HIS A 13 0.437 2.690 1.684 1.00 0.00 O ATOM 176 CB HIS A 13 1.182 5.859 1.309 1.00 0.00 C ATOM 177 CG HIS A 13 -0.164 6.266 1.847 1.00 0.00 C ATOM 178 ND1 HIS A 13 -1.108 6.941 1.101 1.00 0.00 N ATOM 179 CD2 HIS A 13 -0.723 6.071 3.066 1.00 0.00 C ATOM 180 CE1 HIS A 13 -2.186 7.141 1.837 1.00 0.00 C ATOM 181 NE2 HIS A 13 -1.977 6.622 3.029 1.00 0.00 N ATOM 0 H HIS A 13 0.052 4.969 -1.281 1.00 0.00 H new ATOM 0 HA HIS A 13 2.173 4.121 0.558 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.858 5.706 2.150 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.584 6.686 0.723 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -0.992 7.239 0.132 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -0.266 5.574 3.909 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -3.086 7.645 1.516 1.00 0.00 H new ATOM 190 N ALA A 14 -1.071 3.695 0.363 1.00 0.00 N ATOM 191 CA ALA A 14 -2.132 2.770 0.725 1.00 0.00 C ATOM 192 C ALA A 14 -2.406 1.798 -0.413 1.00 0.00 C ATOM 193 O ALA A 14 -2.266 0.589 -0.249 1.00 0.00 O ATOM 194 CB ALA A 14 -3.395 3.527 1.105 1.00 0.00 C ATOM 0 H ALA A 14 -1.343 4.418 -0.304 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.806 2.195 1.592 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.178 2.817 1.373 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.188 4.177 1.955 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.726 4.130 0.260 1.00 0.00 H new ATOM 200 N LEU A 15 -2.783 2.333 -1.568 1.00 0.00 N ATOM 201 CA LEU A 15 -3.070 1.506 -2.737 1.00 0.00 C ATOM 202 C LEU A 15 -1.815 0.805 -3.236 1.00 0.00 C ATOM 203 O LEU A 15 -1.867 -0.360 -3.636 1.00 0.00 O ATOM 204 CB LEU A 15 -3.701 2.341 -3.851 1.00 0.00 C ATOM 205 CG LEU A 15 -5.219 2.188 -3.990 1.00 0.00 C ATOM 206 CD1 LEU A 15 -5.573 0.762 -4.377 1.00 0.00 C ATOM 207 CD2 LEU A 15 -5.922 2.569 -2.695 1.00 0.00 C ATOM 0 H LEU A 15 -2.897 3.335 -1.722 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.785 0.740 -2.436 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.471 3.391 -3.673 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.235 2.069 -4.798 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.558 2.862 -4.777 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.655 0.669 -4.472 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.103 0.516 -5.329 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.216 0.077 -3.608 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.999 2.453 -2.818 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.576 1.921 -1.889 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.695 3.606 -2.449 1.00 0.00 H new ATOM 219 N CYS A 16 -0.689 1.513 -3.199 1.00 0.00 N ATOM 220 CA CYS A 16 0.583 0.945 -3.632 1.00 0.00 C ATOM 221 C CYS A 16 0.875 -0.312 -2.818 1.00 0.00 C ATOM 222 O CYS A 16 1.063 -1.398 -3.371 1.00 0.00 O ATOM 223 CB CYS A 16 1.704 1.979 -3.462 1.00 0.00 C ATOM 224 SG CYS A 16 3.365 1.401 -3.949 1.00 0.00 S ATOM 0 H CYS A 16 -0.632 2.478 -2.874 1.00 0.00 H new ATOM 0 HA CYS A 16 0.527 0.677 -4.687 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.456 2.862 -4.051 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.736 2.290 -2.418 1.00 0.00 H new ATOM 229 N ALA A 17 0.871 -0.159 -1.495 1.00 0.00 N ATOM 230 CA ALA A 17 1.103 -1.270 -0.587 1.00 0.00 C ATOM 231 C ALA A 17 0.043 -2.358 -0.749 1.00 0.00 C ATOM 232 O ALA A 17 0.370 -3.542 -0.754 1.00 0.00 O ATOM 233 CB ALA A 17 1.115 -0.765 0.848 1.00 0.00 C ATOM 0 H ALA A 17 0.708 0.734 -1.029 1.00 0.00 H new ATOM 0 HA ALA A 17 2.070 -1.709 -0.830 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.289 -1.600 1.526 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.910 -0.029 0.968 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.155 -0.304 1.079 1.00 0.00 H new ATOM 239 N ALA A 18 -1.219 -1.945 -0.861 1.00 0.00 N ATOM 240 CA ALA A 18 -2.350 -2.870 -0.998 1.00 0.00 C ATOM 241 C ALA A 18 -2.124 -3.920 -2.084 1.00 0.00 C ATOM 242 O ALA A 18 -2.340 -5.113 -1.851 1.00 0.00 O ATOM 243 CB ALA A 18 -3.629 -2.098 -1.280 1.00 0.00 C ATOM 0 H ALA A 18 -1.489 -0.961 -0.860 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.441 -3.402 -0.051 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.461 -2.796 -1.380 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.828 -1.411 -0.458 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.517 -1.533 -2.205 1.00 0.00 H new ATOM 249 N HIS A 19 -1.690 -3.481 -3.260 1.00 0.00 N ATOM 250 CA HIS A 19 -1.437 -4.397 -4.372 1.00 0.00 C ATOM 251 C HIS A 19 -0.367 -5.411 -3.989 1.00 0.00 C ATOM 252 O HIS A 19 -0.457 -6.593 -4.318 1.00 0.00 O ATOM 253 CB HIS A 19 -1.006 -3.618 -5.623 1.00 0.00 C ATOM 254 CG HIS A 19 -0.676 -4.484 -6.809 1.00 0.00 C ATOM 255 ND1 HIS A 19 0.459 -5.268 -6.886 1.00 0.00 N ATOM 256 CD2 HIS A 19 -1.350 -4.696 -7.965 1.00 0.00 C ATOM 257 CE1 HIS A 19 0.468 -5.919 -8.032 1.00 0.00 C ATOM 258 NE2 HIS A 19 -0.618 -5.592 -8.703 1.00 0.00 N ATOM 0 H HIS A 19 -1.506 -2.500 -3.470 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.361 -4.930 -4.597 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -1.804 -2.930 -5.901 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.134 -3.012 -5.377 1.00 0.00 H new ATOM 0 HD1 HIS A 19 1.179 -5.333 -6.167 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -2.288 -4.244 -8.252 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.234 -6.603 -8.364 1.00 0.00 H new ATOM 267 N CYS A 20 0.648 -4.932 -3.299 1.00 0.00 N ATOM 268 CA CYS A 20 1.750 -5.769 -2.867 1.00 0.00 C ATOM 269 C CYS A 20 1.300 -6.752 -1.788 1.00 0.00 C ATOM 270 O CYS A 20 1.642 -7.932 -1.842 1.00 0.00 O ATOM 271 CB CYS A 20 2.890 -4.870 -2.408 1.00 0.00 C ATOM 272 SG CYS A 20 3.361 -3.684 -3.707 1.00 0.00 S ATOM 0 H CYS A 20 0.733 -3.954 -3.022 1.00 0.00 H new ATOM 0 HA CYS A 20 2.107 -6.381 -3.695 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.591 -4.329 -1.510 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.752 -5.481 -2.140 1.00 0.00 H new ATOM 277 N ILE A 21 0.502 -6.272 -0.835 1.00 0.00 N ATOM 278 CA ILE A 21 -0.030 -7.121 0.228 1.00 0.00 C ATOM 279 C ILE A 21 -0.789 -8.297 -0.383 1.00 0.00 C ATOM 280 O ILE A 21 -0.697 -9.429 0.095 1.00 0.00 O ATOM 281 CB ILE A 21 -0.993 -6.349 1.162 1.00 0.00 C ATOM 282 CG1 ILE A 21 -0.315 -5.101 1.726 1.00 0.00 C ATOM 283 CG2 ILE A 21 -1.469 -7.248 2.296 1.00 0.00 C ATOM 284 CD1 ILE A 21 -1.233 -4.228 2.554 1.00 0.00 C ATOM 0 H ILE A 21 0.209 -5.296 -0.778 1.00 0.00 H new ATOM 0 HA ILE A 21 0.818 -7.469 0.817 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.858 -6.037 0.577 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.533 -5.406 2.340 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.085 -4.512 0.901 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.145 -6.690 2.943 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.992 -8.110 1.882 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.611 -7.588 2.875 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.680 -3.363 2.919 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.068 -3.892 1.939 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.613 -4.800 3.401 1.00 0.00 H new ATOM 296 N ALA A 22 -1.527 -8.008 -1.453 1.00 0.00 N ATOM 297 CA ALA A 22 -2.307 -9.016 -2.163 1.00 0.00 C ATOM 298 C ALA A 22 -1.425 -10.154 -2.658 1.00 0.00 C ATOM 299 O ALA A 22 -1.827 -11.318 -2.636 1.00 0.00 O ATOM 300 CB ALA A 22 -3.043 -8.382 -3.331 1.00 0.00 C ATOM 0 H ALA A 22 -1.600 -7.071 -1.850 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.032 -9.432 -1.463 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.622 -9.144 -3.853 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.714 -7.607 -2.961 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.322 -7.939 -4.018 1.00 0.00 H new ATOM 306 N ARG A 23 -0.216 -9.818 -3.094 1.00 0.00 N ATOM 307 CA ARG A 23 0.729 -10.815 -3.589 1.00 0.00 C ATOM 308 C ARG A 23 1.430 -11.528 -2.434 1.00 0.00 C ATOM 309 O ARG A 23 2.551 -12.013 -2.588 1.00 0.00 O ATOM 310 CB ARG A 23 1.781 -10.161 -4.487 1.00 0.00 C ATOM 311 CG ARG A 23 1.210 -9.357 -5.643 1.00 0.00 C ATOM 312 CD ARG A 23 0.277 -10.185 -6.507 1.00 0.00 C ATOM 313 NE ARG A 23 0.337 -9.779 -7.909 1.00 0.00 N ATOM 314 CZ ARG A 23 -0.549 -10.141 -8.832 1.00 0.00 C ATOM 315 NH1 ARG A 23 -1.631 -10.829 -8.489 1.00 0.00 N ATOM 316 NH2 ARG A 23 -0.355 -9.803 -10.101 1.00 0.00 N ATOM 0 H ARG A 23 0.134 -8.860 -3.115 1.00 0.00 H new ATOM 0 HA ARG A 23 0.162 -11.546 -4.166 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.404 -9.506 -3.878 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.432 -10.938 -4.888 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.671 -8.494 -5.253 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.026 -8.973 -6.255 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.541 -11.239 -6.422 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.745 -10.082 -6.142 1.00 0.00 H new ATOM 0 HE ARG A 23 1.109 -9.179 -8.199 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.786 -11.083 -7.513 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.307 -11.104 -9.201 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.472 -9.267 -10.365 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.033 -10.079 -10.812 1.00 0.00 H new ATOM 330 N ARG A 24 0.759 -11.590 -1.288 1.00 0.00 N ATOM 331 CA ARG A 24 1.293 -12.238 -0.092 1.00 0.00 C ATOM 332 C ARG A 24 2.539 -11.521 0.414 1.00 0.00 C ATOM 333 O ARG A 24 3.494 -12.148 0.871 1.00 0.00 O ATOM 334 CB ARG A 24 1.595 -13.714 -0.354 1.00 0.00 C ATOM 335 CG ARG A 24 0.368 -14.521 -0.743 1.00 0.00 C ATOM 336 CD ARG A 24 0.692 -16.000 -0.864 1.00 0.00 C ATOM 337 NE ARG A 24 1.223 -16.553 0.382 1.00 0.00 N ATOM 338 CZ ARG A 24 0.506 -16.740 1.495 1.00 0.00 C ATOM 339 NH1 ARG A 24 -0.798 -16.477 1.513 1.00 0.00 N ATOM 340 NH2 ARG A 24 1.095 -17.204 2.588 1.00 0.00 N ATOM 0 H ARG A 24 -0.172 -11.192 -1.161 1.00 0.00 H new ATOM 0 HA ARG A 24 0.528 -12.178 0.682 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.337 -13.790 -1.148 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.039 -14.151 0.540 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.414 -14.378 0.002 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.025 -14.154 -1.691 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.208 -16.545 -1.147 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.418 -16.147 -1.663 1.00 0.00 H new ATOM 0 HE ARG A 24 2.209 -16.814 0.403 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.260 -16.129 0.673 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.336 -16.623 2.367 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.092 -17.417 2.578 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.551 -17.348 3.439 1.00 0.00 H new ATOM 354 N TYR A 25 2.511 -10.201 0.351 1.00 0.00 N ATOM 355 CA TYR A 25 3.617 -9.387 0.825 1.00 0.00 C ATOM 356 C TYR A 25 3.127 -8.457 1.921 1.00 0.00 C ATOM 357 O TYR A 25 1.937 -8.445 2.244 1.00 0.00 O ATOM 358 CB TYR A 25 4.253 -8.589 -0.320 1.00 0.00 C ATOM 359 CG TYR A 25 5.182 -9.408 -1.188 1.00 0.00 C ATOM 360 CD1 TYR A 25 6.484 -9.681 -0.779 1.00 0.00 C ATOM 361 CD2 TYR A 25 4.768 -9.898 -2.417 1.00 0.00 C ATOM 362 CE1 TYR A 25 7.342 -10.421 -1.571 1.00 0.00 C ATOM 363 CE2 TYR A 25 5.618 -10.638 -3.216 1.00 0.00 C ATOM 364 CZ TYR A 25 6.904 -10.896 -2.788 1.00 0.00 C ATOM 365 OH TYR A 25 7.756 -11.631 -3.583 1.00 0.00 O ATOM 0 H TYR A 25 1.728 -9.667 -0.027 1.00 0.00 H new ATOM 0 HA TYR A 25 4.386 -10.045 1.229 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.462 -8.171 -0.943 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.807 -7.749 0.098 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.830 -9.308 0.174 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.762 -9.698 -2.756 1.00 0.00 H new ATOM 0 HE1 TYR A 25 8.349 -10.625 -1.238 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.278 -11.012 -4.170 1.00 0.00 H new ATOM 0 HH TYR A 25 7.292 -11.891 -4.406 1.00 0.00 H new ATOM 375 N ARG A 26 4.033 -7.692 2.498 1.00 0.00 N ATOM 376 CA ARG A 26 3.675 -6.771 3.566 1.00 0.00 C ATOM 377 C ARG A 26 3.074 -5.505 2.988 1.00 0.00 C ATOM 378 O ARG A 26 2.121 -4.955 3.535 1.00 0.00 O ATOM 379 CB ARG A 26 4.889 -6.432 4.432 1.00 0.00 C ATOM 380 CG ARG A 26 5.535 -7.647 5.079 1.00 0.00 C ATOM 381 CD ARG A 26 4.531 -8.460 5.886 1.00 0.00 C ATOM 382 NE ARG A 26 5.133 -9.667 6.449 1.00 0.00 N ATOM 383 CZ ARG A 26 5.996 -9.673 7.464 1.00 0.00 C ATOM 384 NH1 ARG A 26 6.282 -8.548 8.113 1.00 0.00 N ATOM 385 NH2 ARG A 26 6.552 -10.813 7.853 1.00 0.00 N ATOM 0 H ARG A 26 5.022 -7.688 2.248 1.00 0.00 H new ATOM 0 HA ARG A 26 2.934 -7.259 4.199 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.631 -5.920 3.819 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.585 -5.734 5.212 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.977 -8.278 4.307 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.347 -7.323 5.730 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.130 -7.845 6.692 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.692 -8.737 5.248 1.00 0.00 H new ATOM 0 HE ARG A 26 4.875 -10.564 6.038 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.840 -7.672 7.835 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.944 -8.561 8.889 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.319 -11.683 7.375 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.213 -10.819 8.630 1.00 0.00 H new ATOM 399 N GLY A 27 3.634 -5.049 1.881 1.00 0.00 N ATOM 400 CA GLY A 27 3.138 -3.854 1.248 1.00 0.00 C ATOM 401 C GLY A 27 4.245 -3.007 0.679 1.00 0.00 C ATOM 402 O GLY A 27 5.177 -3.524 0.061 1.00 0.00 O ATOM 0 H GLY A 27 4.425 -5.488 1.410 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.447 -4.128 0.451 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.572 -3.269 1.973 1.00 0.00 H new ATOM 406 N GLY A 28 4.145 -1.709 0.896 1.00 0.00 N ATOM 407 CA GLY A 28 5.141 -0.795 0.403 1.00 0.00 C ATOM 408 C GLY A 28 5.354 0.363 1.338 1.00 0.00 C ATOM 409 O GLY A 28 4.405 0.870 1.940 1.00 0.00 O ATOM 0 H GLY A 28 3.382 -1.270 1.411 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.083 -1.326 0.263 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.837 -0.421 -0.575 1.00 0.00 H new ATOM 413 N TYR A 29 6.599 0.769 1.469 1.00 0.00 N ATOM 414 CA TYR A 29 6.961 1.866 2.344 1.00 0.00 C ATOM 415 C TYR A 29 7.710 2.924 1.548 1.00 0.00 C ATOM 416 O TYR A 29 8.560 2.597 0.722 1.00 0.00 O ATOM 417 CB TYR A 29 7.824 1.343 3.502 1.00 0.00 C ATOM 418 CG TYR A 29 9.131 0.711 3.059 1.00 0.00 C ATOM 419 CD1 TYR A 29 9.201 -0.638 2.718 1.00 0.00 C ATOM 420 CD2 TYR A 29 10.298 1.465 2.985 1.00 0.00 C ATOM 421 CE1 TYR A 29 10.391 -1.207 2.316 1.00 0.00 C ATOM 422 CE2 TYR A 29 11.491 0.899 2.582 1.00 0.00 C ATOM 423 CZ TYR A 29 11.532 -0.439 2.248 1.00 0.00 C ATOM 424 OH TYR A 29 12.716 -1.010 1.843 1.00 0.00 O ATOM 0 H TYR A 29 7.387 0.350 0.974 1.00 0.00 H new ATOM 0 HA TYR A 29 6.060 2.316 2.762 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.042 2.168 4.181 1.00 0.00 H new ATOM 0 HB3 TYR A 29 7.250 0.609 4.067 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.310 -1.247 2.769 1.00 0.00 H new ATOM 0 HD2 TYR A 29 10.270 2.512 3.248 1.00 0.00 H new ATOM 0 HE1 TYR A 29 10.428 -2.254 2.055 1.00 0.00 H new ATOM 0 HE2 TYR A 29 12.387 1.500 2.529 1.00 0.00 H new ATOM 0 HH TYR A 29 13.424 -0.333 1.848 1.00 0.00 H new ATOM 434 N CYS A 30 7.397 4.181 1.778 1.00 0.00 N ATOM 435 CA CYS A 30 8.065 5.250 1.061 1.00 0.00 C ATOM 436 C CYS A 30 9.431 5.528 1.671 1.00 0.00 C ATOM 437 O CYS A 30 9.564 5.672 2.889 1.00 0.00 O ATOM 438 CB CYS A 30 7.199 6.507 1.036 1.00 0.00 C ATOM 439 SG CYS A 30 5.725 6.342 -0.023 1.00 0.00 S ATOM 0 H CYS A 30 6.692 4.488 2.448 1.00 0.00 H new ATOM 0 HA CYS A 30 8.218 4.934 0.029 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.884 6.743 2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.799 7.347 0.685 1.00 0.00 H new ATOM 444 N ASN A 31 10.445 5.579 0.820 1.00 0.00 N ATOM 445 CA ASN A 31 11.814 5.819 1.260 1.00 0.00 C ATOM 446 C ASN A 31 12.025 7.301 1.589 1.00 0.00 C ATOM 447 O ASN A 31 11.059 8.042 1.791 1.00 0.00 O ATOM 448 CB ASN A 31 12.804 5.339 0.188 1.00 0.00 C ATOM 449 CG ASN A 31 12.763 6.167 -1.088 1.00 0.00 C ATOM 450 OD1 ASN A 31 11.730 6.719 -1.450 1.00 0.00 O ATOM 451 ND2 ASN A 31 13.879 6.232 -1.794 1.00 0.00 N ATOM 0 H ASN A 31 10.345 5.456 -0.188 1.00 0.00 H new ATOM 0 HA ASN A 31 11.996 5.250 2.172 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.814 5.367 0.598 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.588 4.299 -0.056 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.899 6.754 -2.670 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.720 5.760 -1.462 1.00 0.00 H new ATOM 458 N SER A 32 13.281 7.728 1.653 1.00 0.00 N ATOM 459 CA SER A 32 13.600 9.112 1.972 1.00 0.00 C ATOM 460 C SER A 32 13.045 10.061 0.908 1.00 0.00 C ATOM 461 O SER A 32 12.538 11.137 1.230 1.00 0.00 O ATOM 462 CB SER A 32 15.115 9.285 2.119 1.00 0.00 C ATOM 463 OG SER A 32 15.439 10.527 2.716 1.00 0.00 O ATOM 0 H SER A 32 14.094 7.135 1.488 1.00 0.00 H new ATOM 0 HA SER A 32 13.128 9.364 2.921 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.518 8.473 2.724 1.00 0.00 H new ATOM 0 HB3 SER A 32 15.587 9.217 1.139 1.00 0.00 H new ATOM 0 HG SER A 32 16.412 10.607 2.797 1.00 0.00 H new ATOM 469 N LYS A 33 13.133 9.658 -0.357 1.00 0.00 N ATOM 470 CA LYS A 33 12.633 10.477 -1.462 1.00 0.00 C ATOM 471 C LYS A 33 11.116 10.351 -1.622 1.00 0.00 C ATOM 472 O LYS A 33 10.555 10.788 -2.630 1.00 0.00 O ATOM 473 CB LYS A 33 13.327 10.091 -2.768 1.00 0.00 C ATOM 474 CG LYS A 33 14.811 10.412 -2.791 1.00 0.00 C ATOM 475 CD LYS A 33 15.065 11.904 -2.650 1.00 0.00 C ATOM 476 CE LYS A 33 16.547 12.229 -2.740 1.00 0.00 C ATOM 477 NZ LYS A 33 17.328 11.590 -1.649 1.00 0.00 N ATOM 0 H LYS A 33 13.545 8.770 -0.644 1.00 0.00 H new ATOM 0 HA LYS A 33 12.860 11.516 -1.225 1.00 0.00 H new ATOM 0 HB2 LYS A 33 13.193 9.023 -2.938 1.00 0.00 H new ATOM 0 HB3 LYS A 33 12.840 10.609 -3.594 1.00 0.00 H new ATOM 0 HG2 LYS A 33 15.311 9.880 -1.982 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.246 10.055 -3.724 1.00 0.00 H new ATOM 0 HD2 LYS A 33 14.526 12.441 -3.430 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.673 12.252 -1.694 1.00 0.00 H new ATOM 0 HE2 LYS A 33 16.933 11.896 -3.704 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.684 13.310 -2.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.296 11.970 -1.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.875 11.790 -0.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.360 10.562 -1.801 1.00 0.00 H new ATOM 491 N ALA A 34 10.465 9.766 -0.616 1.00 0.00 N ATOM 492 CA ALA A 34 9.014 9.582 -0.605 1.00 0.00 C ATOM 493 C ALA A 34 8.533 8.723 -1.774 1.00 0.00 C ATOM 494 O ALA A 34 7.442 8.931 -2.304 1.00 0.00 O ATOM 495 CB ALA A 34 8.305 10.932 -0.600 1.00 0.00 C ATOM 0 H ALA A 34 10.931 9.405 0.217 1.00 0.00 H new ATOM 0 HA ALA A 34 8.761 9.047 0.311 1.00 0.00 H new ATOM 0 HB1 ALA A 34 7.226 10.776 -0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.597 11.493 0.287 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.584 11.493 -1.492 1.00 0.00 H new ATOM 501 N VAL A 35 9.339 7.744 -2.156 1.00 0.00 N ATOM 502 CA VAL A 35 8.984 6.835 -3.237 1.00 0.00 C ATOM 503 C VAL A 35 8.496 5.523 -2.641 1.00 0.00 C ATOM 504 O VAL A 35 9.125 4.989 -1.727 1.00 0.00 O ATOM 505 CB VAL A 35 10.180 6.564 -4.177 1.00 0.00 C ATOM 506 CG1 VAL A 35 9.773 5.655 -5.328 1.00 0.00 C ATOM 507 CG2 VAL A 35 10.749 7.869 -4.706 1.00 0.00 C ATOM 0 H VAL A 35 10.248 7.558 -1.732 1.00 0.00 H new ATOM 0 HA VAL A 35 8.198 7.302 -3.830 1.00 0.00 H new ATOM 0 HB VAL A 35 10.954 6.056 -3.601 1.00 0.00 H new ATOM 0 HG11 VAL A 35 10.633 5.480 -5.975 1.00 0.00 H new ATOM 0 HG12 VAL A 35 9.417 4.704 -4.932 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.977 6.129 -5.902 1.00 0.00 H new ATOM 0 HG21 VAL A 35 11.590 7.658 -5.366 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.978 8.404 -5.261 1.00 0.00 H new ATOM 0 HG23 VAL A 35 11.088 8.483 -3.872 1.00 0.00 H new ATOM 517 N CYS A 36 7.373 5.021 -3.132 1.00 0.00 N ATOM 518 CA CYS A 36 6.810 3.783 -2.612 1.00 0.00 C ATOM 519 C CYS A 36 7.691 2.585 -2.944 1.00 0.00 C ATOM 520 O CYS A 36 7.638 2.045 -4.050 1.00 0.00 O ATOM 521 CB CYS A 36 5.396 3.547 -3.155 1.00 0.00 C ATOM 522 SG CYS A 36 4.572 2.071 -2.457 1.00 0.00 S ATOM 0 H CYS A 36 6.835 5.449 -3.886 1.00 0.00 H new ATOM 0 HA CYS A 36 6.760 3.888 -1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.785 4.425 -2.945 1.00 0.00 H new ATOM 0 HB3 CYS A 36 5.446 3.445 -4.239 1.00 0.00 H new ATOM 527 N VAL A 37 8.477 2.150 -1.970 1.00 0.00 N ATOM 528 CA VAL A 37 9.333 0.991 -2.137 1.00 0.00 C ATOM 529 C VAL A 37 8.508 -0.245 -1.812 1.00 0.00 C ATOM 530 O VAL A 37 8.589 -0.799 -0.712 1.00 0.00 O ATOM 531 CB VAL A 37 10.579 1.048 -1.227 1.00 0.00 C ATOM 532 CG1 VAL A 37 11.533 -0.094 -1.544 1.00 0.00 C ATOM 533 CG2 VAL A 37 11.284 2.387 -1.364 1.00 0.00 C ATOM 0 H VAL A 37 8.538 2.588 -1.051 1.00 0.00 H new ATOM 0 HA VAL A 37 9.697 0.965 -3.164 1.00 0.00 H new ATOM 0 HB VAL A 37 10.249 0.939 -0.194 1.00 0.00 H new ATOM 0 HG11 VAL A 37 12.403 -0.033 -0.890 1.00 0.00 H new ATOM 0 HG12 VAL A 37 11.026 -1.046 -1.386 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.854 -0.022 -2.583 1.00 0.00 H new ATOM 0 HG21 VAL A 37 12.159 2.406 -0.714 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.597 2.529 -2.398 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.602 3.188 -1.078 1.00 0.00 H new ATOM 543 N CYS A 38 7.665 -0.630 -2.749 1.00 0.00 N ATOM 544 CA CYS A 38 6.780 -1.758 -2.553 1.00 0.00 C ATOM 545 C CYS A 38 7.516 -3.079 -2.700 1.00 0.00 C ATOM 546 O CYS A 38 8.368 -3.241 -3.570 1.00 0.00 O ATOM 547 CB CYS A 38 5.604 -1.686 -3.514 1.00 0.00 C ATOM 548 SG CYS A 38 4.007 -2.043 -2.722 1.00 0.00 S ATOM 0 H CYS A 38 7.575 -0.175 -3.657 1.00 0.00 H new ATOM 0 HA CYS A 38 6.399 -1.708 -1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.567 -0.691 -3.959 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.765 -2.393 -4.328 1.00 0.00 H new ATOM 553 N ARG A 39 7.176 -4.018 -1.830 1.00 0.00 N ATOM 554 CA ARG A 39 7.789 -5.339 -1.826 1.00 0.00 C ATOM 555 C ARG A 39 7.036 -6.292 -2.742 1.00 0.00 C ATOM 556 O ARG A 39 7.019 -7.492 -2.524 1.00 0.00 O ATOM 557 CB ARG A 39 7.833 -5.890 -0.398 1.00 0.00 C ATOM 558 CG ARG A 39 8.863 -5.204 0.497 1.00 0.00 C ATOM 559 CD ARG A 39 8.463 -3.784 0.870 1.00 0.00 C ATOM 560 NE ARG A 39 7.742 -3.723 2.142 1.00 0.00 N ATOM 561 CZ ARG A 39 8.298 -3.983 3.331 1.00 0.00 C ATOM 562 NH1 ARG A 39 9.576 -4.338 3.412 1.00 0.00 N ATOM 563 NH2 ARG A 39 7.576 -3.872 4.436 1.00 0.00 N ATOM 0 H ARG A 39 6.468 -3.887 -1.107 1.00 0.00 H new ATOM 0 HA ARG A 39 8.808 -5.248 -2.202 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.846 -5.784 0.053 1.00 0.00 H new ATOM 0 HB3 ARG A 39 8.053 -6.957 -0.437 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.996 -5.790 1.406 1.00 0.00 H new ATOM 0 HG3 ARG A 39 9.826 -5.184 -0.013 1.00 0.00 H new ATOM 0 HD2 ARG A 39 9.356 -3.162 0.932 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.838 -3.366 0.081 1.00 0.00 H new ATOM 0 HE ARG A 39 6.755 -3.467 2.121 1.00 0.00 H new ATOM 0 HH11 ARG A 39 10.139 -4.414 2.565 1.00 0.00 H new ATOM 0 HH12 ARG A 39 9.994 -4.535 4.321 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.598 -3.589 4.380 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.998 -4.070 5.343 1.00 0.00 H new ATOM 577 N ASN A 40 6.428 -5.735 -3.771 1.00 0.00 N ATOM 578 CA ASN A 40 5.664 -6.508 -4.747 1.00 0.00 C ATOM 579 C ASN A 40 6.561 -7.485 -5.502 1.00 0.00 C ATOM 580 O ASN A 40 7.788 -7.253 -5.547 1.00 0.00 O ATOM 581 CB ASN A 40 5.003 -5.557 -5.735 1.00 0.00 C ATOM 582 CG ASN A 40 3.929 -6.222 -6.566 1.00 0.00 C ATOM 583 OD1 ASN A 40 2.892 -6.635 -6.047 1.00 0.00 O ATOM 584 ND2 ASN A 40 4.161 -6.321 -7.866 1.00 0.00 N ATOM 585 OXT ASN A 40 6.042 -8.474 -6.059 1.00 0.00 O ATOM 0 H ASN A 40 6.446 -4.733 -3.960 1.00 0.00 H new ATOM 0 HA ASN A 40 4.907 -7.083 -4.215 1.00 0.00 H new ATOM 0 HB2 ASN A 40 4.567 -4.720 -5.189 1.00 0.00 H new ATOM 0 HB3 ASN A 40 5.764 -5.144 -6.397 1.00 0.00 H new ATOM 0 HD21 ASN A 40 3.467 -6.752 -8.477 1.00 0.00 H new ATOM 0 HD22 ASN A 40 5.034 -5.966 -8.257 1.00 0.00 H new TER 592 ASN A 40