USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 270 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 6 SER OG : rot 151:sc= 0.351 USER MOD Set 1.2: A 39 ASN :FLIP amide:sc= -1.41 F(o=-1.6!,f=-1.1) USER MOD Set 2.1: A 28 LYS NZ :NH3+ -125:sc= -2.08! (180deg=-6.34!) USER MOD Set 2.2: A 44 THR OG1 : rot 180:sc= -0.776! USER MOD Set 3.1: A 14 TYR OH : rot 1:sc= 1.41 USER MOD Set 3.2: A 16 SER OG : rot -71:sc= 1 USER MOD Single : A 1 ASP N :NH3+ 176:sc= 0.841 (180deg=0.731) USER MOD Single : A 2 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.245) USER MOD Single : A 13 ASN : amide:sc= -0.844 K(o=-0.84,f=-6.7!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.0455 F(o=-1.1,f=-0.046) USER MOD Single : A 27 TYR OH : rot 150:sc= -0.526 USER MOD Single : A 31 HIS : no HE2:sc= -3.09! C(o=-3.1!,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.681 0.423 0.184 1.00 0.00 N ATOM 2 CA ASP A 1 1.690 0.576 -0.900 1.00 0.00 C ATOM 3 C ASP A 1 2.459 -0.755 -0.991 1.00 0.00 C ATOM 4 O ASP A 1 2.645 -1.428 0.008 1.00 0.00 O ATOM 5 CB ASP A 1 2.689 1.728 -0.580 1.00 0.00 C ATOM 6 CG ASP A 1 2.086 2.707 0.430 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.932 3.043 0.231 1.00 0.00 O ATOM 8 OD2 ASP A 1 2.807 3.043 1.345 1.00 0.00 O ATOM 0 H1 ASP A 1 0.183 1.325 0.325 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.004 -0.313 -0.081 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.158 0.150 1.067 1.00 0.00 H new ATOM 0 HA ASP A 1 1.193 0.821 -1.839 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.615 1.312 -0.182 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.946 2.258 -1.497 1.00 0.00 H new ATOM 15 N LYS A 2 2.888 -1.067 -2.189 1.00 0.00 N ATOM 16 CA LYS A 2 3.638 -2.327 -2.447 1.00 0.00 C ATOM 17 C LYS A 2 5.108 -1.971 -2.644 1.00 0.00 C ATOM 18 O LYS A 2 5.426 -0.848 -2.982 1.00 0.00 O ATOM 19 CB LYS A 2 3.116 -3.006 -3.753 1.00 0.00 C ATOM 20 CG LYS A 2 2.629 -4.470 -3.575 1.00 0.00 C ATOM 21 CD LYS A 2 3.792 -5.405 -3.126 1.00 0.00 C ATOM 22 CE LYS A 2 3.447 -6.899 -3.379 1.00 0.00 C ATOM 23 NZ LYS A 2 2.032 -7.191 -2.978 1.00 0.00 N ATOM 0 H LYS A 2 2.745 -0.485 -3.015 1.00 0.00 H new ATOM 0 HA LYS A 2 3.505 -3.010 -1.608 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.295 -2.411 -4.152 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.912 -2.991 -4.497 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.829 -4.502 -2.836 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.210 -4.833 -4.514 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.701 -5.143 -3.667 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.996 -5.251 -2.066 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.588 -7.136 -4.433 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.129 -7.535 -2.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.895 -8.220 -2.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.836 -6.755 -2.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.382 -6.801 -3.690 1.00 0.00 H new ATOM 37 N LEU A 3 5.950 -2.949 -2.452 1.00 0.00 N ATOM 38 CA LEU A 3 7.404 -2.708 -2.619 1.00 0.00 C ATOM 39 C LEU A 3 7.804 -3.221 -4.009 1.00 0.00 C ATOM 40 O LEU A 3 7.054 -3.939 -4.652 1.00 0.00 O ATOM 41 CB LEU A 3 8.157 -3.456 -1.462 1.00 0.00 C ATOM 42 CG LEU A 3 9.704 -3.168 -1.486 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.226 -3.135 -0.070 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.437 -4.292 -2.182 1.00 0.00 C ATOM 0 H LEU A 3 5.692 -3.900 -2.188 1.00 0.00 H new ATOM 0 HA LEU A 3 7.665 -1.651 -2.558 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.745 -3.147 -0.501 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.986 -4.529 -1.552 1.00 0.00 H new ATOM 0 HG LEU A 3 9.863 -2.221 -2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.298 -2.936 -0.082 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.717 -2.349 0.487 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.041 -4.097 0.408 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.506 -4.079 -2.191 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.258 -5.227 -1.651 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.076 -4.382 -3.207 1.00 0.00 H new ATOM 56 N ILE A 4 8.968 -2.790 -4.413 1.00 0.00 N ATOM 57 CA ILE A 4 9.523 -3.196 -5.736 1.00 0.00 C ATOM 58 C ILE A 4 10.978 -3.637 -5.563 1.00 0.00 C ATOM 59 O ILE A 4 11.382 -4.647 -6.109 1.00 0.00 O ATOM 60 CB ILE A 4 9.438 -2.012 -6.717 1.00 0.00 C ATOM 61 CG1 ILE A 4 7.954 -1.572 -6.766 1.00 0.00 C ATOM 62 CG2 ILE A 4 9.900 -2.460 -8.086 1.00 0.00 C ATOM 63 CD1 ILE A 4 7.752 -0.452 -7.753 1.00 0.00 C ATOM 0 H ILE A 4 9.567 -2.164 -3.874 1.00 0.00 H new ATOM 0 HA ILE A 4 8.945 -4.028 -6.137 1.00 0.00 H new ATOM 0 HB ILE A 4 10.072 -1.184 -6.399 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.329 -2.421 -7.042 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.634 -1.250 -5.775 1.00 0.00 H new ATOM 0 HG21 ILE A 4 9.841 -1.623 -8.782 1.00 0.00 H new ATOM 0 HG22 ILE A 4 10.931 -2.809 -8.026 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.262 -3.271 -8.438 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.701 -0.164 -7.766 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.360 0.404 -7.461 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.049 -0.785 -8.747 1.00 0.00 H new ATOM 75 N GLY A 5 11.713 -2.867 -4.795 1.00 0.00 N ATOM 76 CA GLY A 5 13.142 -3.197 -4.559 1.00 0.00 C ATOM 77 C GLY A 5 13.881 -1.970 -4.037 1.00 0.00 C ATOM 78 O GLY A 5 13.314 -1.149 -3.330 1.00 0.00 O ATOM 0 H GLY A 5 11.379 -2.026 -4.325 1.00 0.00 H new ATOM 0 HA2 GLY A 5 13.222 -4.013 -3.840 1.00 0.00 H new ATOM 0 HA3 GLY A 5 13.602 -3.542 -5.485 1.00 0.00 H new ATOM 82 N SER A 6 15.131 -1.882 -4.411 1.00 0.00 N ATOM 83 CA SER A 6 15.975 -0.768 -3.990 1.00 0.00 C ATOM 84 C SER A 6 16.001 0.309 -5.066 1.00 0.00 C ATOM 85 O SER A 6 15.702 0.058 -6.216 1.00 0.00 O ATOM 86 CB SER A 6 17.325 -1.315 -3.787 1.00 0.00 C ATOM 87 OG SER A 6 17.209 -2.307 -2.782 1.00 0.00 O ATOM 0 H SER A 6 15.598 -2.565 -5.008 1.00 0.00 H new ATOM 0 HA SER A 6 15.595 -0.312 -3.076 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.714 -1.742 -4.711 1.00 0.00 H new ATOM 0 HB3 SER A 6 18.019 -0.532 -3.481 1.00 0.00 H new ATOM 0 HG SER A 6 17.891 -2.996 -2.922 1.00 0.00 H new ATOM 93 N CYS A 7 16.374 1.482 -4.657 1.00 0.00 N ATOM 94 CA CYS A 7 16.462 2.642 -5.568 1.00 0.00 C ATOM 95 C CYS A 7 17.741 3.422 -5.220 1.00 0.00 C ATOM 96 O CYS A 7 17.832 4.614 -5.448 1.00 0.00 O ATOM 97 CB CYS A 7 15.215 3.541 -5.399 1.00 0.00 C ATOM 98 SG CYS A 7 15.110 4.846 -6.644 1.00 0.00 S ATOM 0 H CYS A 7 16.631 1.689 -3.692 1.00 0.00 H new ATOM 0 HA CYS A 7 16.499 2.311 -6.606 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.319 2.923 -5.452 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.232 3.993 -4.407 1.00 0.00 H new ATOM 103 N VAL A 8 18.703 2.705 -4.689 1.00 0.00 N ATOM 104 CA VAL A 8 19.992 3.343 -4.306 1.00 0.00 C ATOM 105 C VAL A 8 20.932 3.179 -5.492 1.00 0.00 C ATOM 106 O VAL A 8 21.035 2.107 -6.059 1.00 0.00 O ATOM 107 CB VAL A 8 20.595 2.638 -3.050 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.977 3.159 -2.731 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.723 2.872 -1.844 1.00 0.00 C ATOM 0 H VAL A 8 18.646 1.703 -4.506 1.00 0.00 H new ATOM 0 HA VAL A 8 19.845 4.394 -4.059 1.00 0.00 H new ATOM 0 HB VAL A 8 20.651 1.574 -3.282 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.365 2.646 -1.851 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.639 2.978 -3.578 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.926 4.230 -2.533 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.158 2.374 -0.978 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.651 3.942 -1.649 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.727 2.470 -2.031 1.00 0.00 H new ATOM 119 N TRP A 9 21.604 4.255 -5.806 1.00 0.00 N ATOM 120 CA TRP A 9 22.549 4.230 -6.946 1.00 0.00 C ATOM 121 C TRP A 9 23.835 3.559 -6.469 1.00 0.00 C ATOM 122 O TRP A 9 24.898 4.145 -6.435 1.00 0.00 O ATOM 123 CB TRP A 9 22.774 5.694 -7.415 1.00 0.00 C ATOM 124 CG TRP A 9 22.276 5.787 -8.861 1.00 0.00 C ATOM 125 CD1 TRP A 9 23.047 6.113 -9.931 1.00 0.00 C ATOM 126 CD2 TRP A 9 21.015 5.546 -9.277 1.00 0.00 C ATOM 127 NE1 TRP A 9 22.196 6.046 -10.936 1.00 0.00 N ATOM 128 CE2 TRP A 9 20.945 5.711 -10.653 1.00 0.00 C ATOM 129 CE3 TRP A 9 19.880 5.178 -8.560 1.00 0.00 C ATOM 130 CZ2 TRP A 9 19.738 5.509 -11.319 1.00 0.00 C ATOM 131 CZ3 TRP A 9 18.673 4.975 -9.221 1.00 0.00 C ATOM 132 CH2 TRP A 9 18.600 5.140 -10.603 1.00 0.00 C ATOM 0 H TRP A 9 21.535 5.148 -5.318 1.00 0.00 H new ATOM 0 HA TRP A 9 22.169 3.664 -7.796 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.232 6.391 -6.776 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.829 5.960 -7.353 1.00 0.00 H new ATOM 0 HD1 TRP A 9 24.097 6.365 -9.953 1.00 0.00 H new ATOM 0 HE1 TRP A 9 22.489 6.244 -11.893 1.00 0.00 H new ATOM 0 HE3 TRP A 9 19.937 5.050 -7.489 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 19.684 5.638 -12.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 17.793 4.690 -8.664 1.00 0.00 H new ATOM 0 HH2 TRP A 9 17.664 4.982 -11.118 1.00 0.00 H new ATOM 143 N GLY A 10 23.672 2.306 -6.127 1.00 0.00 N ATOM 144 CA GLY A 10 24.802 1.484 -5.634 1.00 0.00 C ATOM 145 C GLY A 10 24.378 0.588 -4.474 1.00 0.00 C ATOM 146 O GLY A 10 24.867 0.731 -3.368 1.00 0.00 O ATOM 0 H GLY A 10 22.780 1.814 -6.172 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.188 0.870 -6.447 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.615 2.136 -5.313 1.00 0.00 H new ATOM 150 N ALA A 11 23.474 -0.311 -4.776 1.00 0.00 N ATOM 151 CA ALA A 11 22.961 -1.264 -3.756 1.00 0.00 C ATOM 152 C ALA A 11 22.441 -2.523 -4.456 1.00 0.00 C ATOM 153 O ALA A 11 22.429 -2.611 -5.672 1.00 0.00 O ATOM 154 CB ALA A 11 21.842 -0.612 -2.986 1.00 0.00 C ATOM 0 H ALA A 11 23.066 -0.423 -5.704 1.00 0.00 H new ATOM 0 HA ALA A 11 23.762 -1.537 -3.069 1.00 0.00 H new ATOM 0 HB1 ALA A 11 21.463 -1.307 -2.237 1.00 0.00 H new ATOM 0 HB2 ALA A 11 22.215 0.286 -2.493 1.00 0.00 H new ATOM 0 HB3 ALA A 11 21.038 -0.342 -3.671 1.00 0.00 H new ATOM 160 N VAL A 12 22.009 -3.452 -3.643 1.00 0.00 N ATOM 161 CA VAL A 12 21.477 -4.732 -4.177 1.00 0.00 C ATOM 162 C VAL A 12 20.018 -4.502 -4.574 1.00 0.00 C ATOM 163 O VAL A 12 19.418 -3.494 -4.237 1.00 0.00 O ATOM 164 CB VAL A 12 21.591 -5.832 -3.072 1.00 0.00 C ATOM 165 CG1 VAL A 12 21.609 -7.224 -3.662 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.822 -5.645 -2.215 1.00 0.00 C ATOM 0 H VAL A 12 22.004 -3.374 -2.626 1.00 0.00 H new ATOM 0 HA VAL A 12 22.042 -5.065 -5.048 1.00 0.00 H new ATOM 0 HB VAL A 12 20.704 -5.722 -2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 12 21.689 -7.958 -2.860 1.00 0.00 H new ATOM 0 HG12 VAL A 12 20.688 -7.395 -4.220 1.00 0.00 H new ATOM 0 HG13 VAL A 12 22.463 -7.324 -4.332 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.863 -6.430 -1.460 1.00 0.00 H new ATOM 0 HG22 VAL A 12 23.713 -5.697 -2.841 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.780 -4.672 -1.725 1.00 0.00 H new ATOM 176 N ASN A 13 19.493 -5.472 -5.279 1.00 0.00 N ATOM 177 CA ASN A 13 18.081 -5.415 -5.764 1.00 0.00 C ATOM 178 C ASN A 13 17.828 -4.004 -6.340 1.00 0.00 C ATOM 179 O ASN A 13 16.713 -3.515 -6.335 1.00 0.00 O ATOM 180 CB ASN A 13 17.086 -5.662 -4.593 1.00 0.00 C ATOM 181 CG ASN A 13 17.548 -6.720 -3.574 1.00 0.00 C ATOM 182 OD1 ASN A 13 18.584 -6.591 -2.960 1.00 0.00 O ATOM 183 ND2 ASN A 13 16.846 -7.784 -3.325 1.00 0.00 N ATOM 0 H ASN A 13 19.995 -6.319 -5.544 1.00 0.00 H new ATOM 0 HA ASN A 13 17.928 -6.185 -6.521 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.920 -4.720 -4.070 1.00 0.00 H new ATOM 0 HB3 ASN A 13 16.126 -5.970 -5.008 1.00 0.00 H new ATOM 0 HD21 ASN A 13 17.175 -8.463 -2.639 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.965 -7.940 -3.815 1.00 0.00 H new ATOM 190 N TYR A 14 18.891 -3.400 -6.813 1.00 0.00 N ATOM 191 CA TYR A 14 18.807 -2.043 -7.395 1.00 0.00 C ATOM 192 C TYR A 14 17.869 -2.045 -8.600 1.00 0.00 C ATOM 193 O TYR A 14 17.950 -2.925 -9.438 1.00 0.00 O ATOM 194 CB TYR A 14 20.247 -1.591 -7.800 1.00 0.00 C ATOM 195 CG TYR A 14 20.161 -0.531 -8.910 1.00 0.00 C ATOM 196 CD1 TYR A 14 19.989 0.798 -8.611 1.00 0.00 C ATOM 197 CD2 TYR A 14 20.231 -0.910 -10.234 1.00 0.00 C ATOM 198 CE1 TYR A 14 19.884 1.737 -9.610 1.00 0.00 C ATOM 199 CE2 TYR A 14 20.126 0.026 -11.235 1.00 0.00 C ATOM 200 CZ TYR A 14 19.949 1.356 -10.933 1.00 0.00 C ATOM 201 OH TYR A 14 19.811 2.273 -11.958 1.00 0.00 O ATOM 0 H TYR A 14 19.827 -3.806 -6.816 1.00 0.00 H new ATOM 0 HA TYR A 14 18.402 -1.342 -6.666 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.768 -1.184 -6.934 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.825 -2.448 -8.146 1.00 0.00 H new ATOM 0 HD1 TYR A 14 19.936 1.110 -7.578 1.00 0.00 H new ATOM 0 HD2 TYR A 14 20.369 -1.951 -10.486 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.750 2.778 -9.357 1.00 0.00 H new ATOM 0 HE2 TYR A 14 20.183 -0.286 -12.267 1.00 0.00 H new ATOM 0 HH TYR A 14 19.686 3.169 -11.581 1.00 0.00 H new ATOM 211 N THR A 15 17.016 -1.055 -8.628 1.00 0.00 N ATOM 212 CA THR A 15 16.037 -0.897 -9.725 1.00 0.00 C ATOM 213 C THR A 15 16.400 0.321 -10.572 1.00 0.00 C ATOM 214 O THR A 15 17.228 1.129 -10.196 1.00 0.00 O ATOM 215 CB THR A 15 14.674 -0.735 -9.067 1.00 0.00 C ATOM 216 OG1 THR A 15 14.394 -2.011 -8.529 1.00 0.00 O ATOM 217 CG2 THR A 15 13.508 -0.473 -9.986 1.00 0.00 C ATOM 0 H THR A 15 16.962 -0.332 -7.911 1.00 0.00 H new ATOM 0 HA THR A 15 16.032 -1.758 -10.394 1.00 0.00 H new ATOM 0 HB THR A 15 14.752 0.118 -8.393 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.523 -1.993 -8.080 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.595 -0.377 -9.398 1.00 0.00 H new ATOM 0 HG22 THR A 15 13.681 0.450 -10.540 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.403 -1.302 -10.686 1.00 0.00 H new ATOM 225 N SER A 16 15.746 0.397 -11.699 1.00 0.00 N ATOM 226 CA SER A 16 15.972 1.520 -12.645 1.00 0.00 C ATOM 227 C SER A 16 14.649 1.941 -13.289 1.00 0.00 C ATOM 228 O SER A 16 14.320 3.110 -13.357 1.00 0.00 O ATOM 229 CB SER A 16 16.956 1.072 -13.737 1.00 0.00 C ATOM 230 OG SER A 16 18.009 0.441 -13.021 1.00 0.00 O ATOM 0 H SER A 16 15.053 -0.285 -12.007 1.00 0.00 H new ATOM 0 HA SER A 16 16.386 2.369 -12.101 1.00 0.00 H new ATOM 0 HB2 SER A 16 16.485 0.385 -14.440 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.321 1.920 -14.316 1.00 0.00 H new ATOM 0 HG SER A 16 18.529 1.118 -12.540 1.00 0.00 H new ATOM 236 N ASP A 17 13.929 0.950 -13.744 1.00 0.00 N ATOM 237 CA ASP A 17 12.622 1.166 -14.405 1.00 0.00 C ATOM 238 C ASP A 17 11.509 0.737 -13.453 1.00 0.00 C ATOM 239 O ASP A 17 10.817 -0.231 -13.684 1.00 0.00 O ATOM 240 CB ASP A 17 12.625 0.325 -15.719 1.00 0.00 C ATOM 241 CG ASP A 17 12.713 -1.188 -15.415 1.00 0.00 C ATOM 242 OD1 ASP A 17 13.668 -1.521 -14.728 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.838 -1.905 -15.880 1.00 0.00 O ATOM 0 H ASP A 17 14.208 -0.029 -13.679 1.00 0.00 H new ATOM 0 HA ASP A 17 12.453 2.214 -14.652 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.719 0.532 -16.288 1.00 0.00 H new ATOM 0 HB3 ASP A 17 13.468 0.623 -16.342 1.00 0.00 H new ATOM 248 N CYS A 18 11.360 1.480 -12.382 1.00 0.00 N ATOM 249 CA CYS A 18 10.303 1.148 -11.383 1.00 0.00 C ATOM 250 C CYS A 18 8.981 0.957 -12.138 1.00 0.00 C ATOM 251 O CYS A 18 8.450 -0.136 -12.152 1.00 0.00 O ATOM 252 CB CYS A 18 10.276 2.312 -10.336 1.00 0.00 C ATOM 253 SG CYS A 18 9.578 2.074 -8.674 1.00 0.00 S ATOM 0 H CYS A 18 11.925 2.300 -12.160 1.00 0.00 H new ATOM 0 HA CYS A 18 10.491 0.222 -10.840 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.306 2.644 -10.203 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.732 3.138 -10.794 1.00 0.00 H new ATOM 258 N ASN A 19 8.492 2.008 -12.756 1.00 0.00 N ATOM 259 CA ASN A 19 7.210 1.895 -13.516 1.00 0.00 C ATOM 260 C ASN A 19 7.221 0.620 -14.351 1.00 0.00 C ATOM 261 O ASN A 19 6.200 0.001 -14.554 1.00 0.00 O ATOM 262 CB ASN A 19 7.016 3.074 -14.452 1.00 0.00 C ATOM 263 CG ASN A 19 5.518 3.218 -14.820 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.612 2.344 -14.484 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 5.138 4.174 -15.455 1.00 0.00 N flip ATOM 0 H ASN A 19 8.924 2.932 -12.766 1.00 0.00 H new ATOM 0 HA ASN A 19 6.396 1.878 -12.791 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.372 3.988 -13.977 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.609 2.933 -15.356 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.803 4.890 -15.745 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.152 4.264 -15.700 1.00 0.00 H new ATOM 272 N GLY A 20 8.395 0.269 -14.803 1.00 0.00 N ATOM 273 CA GLY A 20 8.566 -0.954 -15.633 1.00 0.00 C ATOM 274 C GLY A 20 8.315 -2.194 -14.776 1.00 0.00 C ATOM 275 O GLY A 20 7.471 -3.012 -15.101 1.00 0.00 O ATOM 0 H GLY A 20 9.255 0.788 -14.628 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.873 -0.935 -16.474 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.573 -0.985 -16.050 1.00 0.00 H new ATOM 279 N GLU A 21 9.047 -2.301 -13.699 1.00 0.00 N ATOM 280 CA GLU A 21 8.890 -3.463 -12.791 1.00 0.00 C ATOM 281 C GLU A 21 7.460 -3.531 -12.273 1.00 0.00 C ATOM 282 O GLU A 21 6.960 -4.607 -12.010 1.00 0.00 O ATOM 283 CB GLU A 21 9.843 -3.346 -11.604 1.00 0.00 C ATOM 284 CG GLU A 21 10.050 -4.795 -11.067 1.00 0.00 C ATOM 285 CD GLU A 21 11.057 -4.884 -9.916 1.00 0.00 C ATOM 286 OE1 GLU A 21 12.127 -4.325 -10.062 1.00 0.00 O ATOM 287 OE2 GLU A 21 10.679 -5.527 -8.956 1.00 0.00 O ATOM 0 H GLU A 21 9.753 -1.623 -13.411 1.00 0.00 H new ATOM 0 HA GLU A 21 9.122 -4.368 -13.352 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.792 -2.905 -11.909 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.425 -2.701 -10.831 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.091 -5.190 -10.731 1.00 0.00 H new ATOM 0 HG3 GLU A 21 10.388 -5.432 -11.885 1.00 0.00 H new ATOM 294 N CYS A 22 6.845 -2.390 -12.148 1.00 0.00 N ATOM 295 CA CYS A 22 5.449 -2.361 -11.652 1.00 0.00 C ATOM 296 C CYS A 22 4.523 -2.757 -12.791 1.00 0.00 C ATOM 297 O CYS A 22 3.580 -3.492 -12.564 1.00 0.00 O ATOM 298 CB CYS A 22 5.138 -0.959 -11.100 1.00 0.00 C ATOM 299 SG CYS A 22 5.319 -0.863 -9.299 1.00 0.00 S ATOM 0 H CYS A 22 7.250 -1.480 -12.368 1.00 0.00 H new ATOM 0 HA CYS A 22 5.302 -3.070 -10.837 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.803 -0.233 -11.567 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.120 -0.682 -11.374 1.00 0.00 H new ATOM 304 N LEU A 23 4.795 -2.270 -13.976 1.00 0.00 N ATOM 305 CA LEU A 23 3.978 -2.599 -15.161 1.00 0.00 C ATOM 306 C LEU A 23 4.111 -4.105 -15.396 1.00 0.00 C ATOM 307 O LEU A 23 3.198 -4.745 -15.881 1.00 0.00 O ATOM 308 CB LEU A 23 4.529 -1.822 -16.350 1.00 0.00 C ATOM 309 CG LEU A 23 4.010 -0.360 -16.421 1.00 0.00 C ATOM 310 CD1 LEU A 23 4.849 0.395 -17.426 1.00 0.00 C ATOM 311 CD2 LEU A 23 2.574 -0.333 -16.892 1.00 0.00 C ATOM 0 H LEU A 23 5.575 -1.640 -14.166 1.00 0.00 H new ATOM 0 HA LEU A 23 2.929 -2.336 -15.023 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.618 -1.812 -16.296 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.261 -2.341 -17.270 1.00 0.00 H new ATOM 0 HG LEU A 23 4.075 0.091 -15.431 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.500 1.426 -17.491 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.892 0.385 -17.110 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.761 -0.080 -18.403 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.225 0.699 -16.936 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.508 -0.781 -17.883 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.952 -0.897 -16.196 1.00 0.00 H new ATOM 323 N LEU A 24 5.264 -4.623 -15.043 1.00 0.00 N ATOM 324 CA LEU A 24 5.545 -6.073 -15.204 1.00 0.00 C ATOM 325 C LEU A 24 4.607 -6.887 -14.301 1.00 0.00 C ATOM 326 O LEU A 24 4.264 -8.014 -14.587 1.00 0.00 O ATOM 327 CB LEU A 24 7.023 -6.263 -14.848 1.00 0.00 C ATOM 328 CG LEU A 24 7.878 -6.599 -16.095 1.00 0.00 C ATOM 329 CD1 LEU A 24 9.336 -6.622 -15.700 1.00 0.00 C ATOM 330 CD2 LEU A 24 7.510 -7.957 -16.645 1.00 0.00 C ATOM 0 H LEU A 24 6.033 -4.085 -14.643 1.00 0.00 H new ATOM 0 HA LEU A 24 5.365 -6.425 -16.220 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.404 -5.355 -14.381 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.120 -7.064 -14.115 1.00 0.00 H new ATOM 0 HG LEU A 24 7.694 -5.842 -16.858 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.946 -6.858 -16.572 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.623 -5.645 -15.310 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.493 -7.379 -14.932 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.122 -8.173 -17.520 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.684 -8.717 -15.884 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.457 -7.962 -16.928 1.00 0.00 H new ATOM 342 N ARG A 25 4.260 -6.273 -13.209 1.00 0.00 N ATOM 343 CA ARG A 25 3.333 -6.898 -12.213 1.00 0.00 C ATOM 344 C ARG A 25 1.879 -6.480 -12.507 1.00 0.00 C ATOM 345 O ARG A 25 0.980 -6.849 -11.771 1.00 0.00 O ATOM 346 CB ARG A 25 3.656 -6.449 -10.739 1.00 0.00 C ATOM 347 CG ARG A 25 4.738 -7.288 -9.957 1.00 0.00 C ATOM 348 CD ARG A 25 6.149 -6.707 -10.132 1.00 0.00 C ATOM 349 NE ARG A 25 6.584 -7.071 -11.499 1.00 0.00 N ATOM 350 CZ ARG A 25 7.676 -7.729 -11.715 1.00 0.00 C ATOM 351 NH1 ARG A 25 7.688 -9.005 -11.477 1.00 0.00 N ATOM 352 NH2 ARG A 25 8.672 -7.038 -12.155 1.00 0.00 N ATOM 0 H ARG A 25 4.585 -5.341 -12.953 1.00 0.00 H new ATOM 0 HA ARG A 25 3.465 -7.976 -12.302 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.987 -5.411 -10.766 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.729 -6.474 -10.166 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.484 -7.311 -8.897 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.723 -8.319 -10.311 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.142 -5.625 -10.002 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.832 -7.114 -9.386 1.00 0.00 H new ATOM 0 HE ARG A 25 6.006 -6.795 -12.293 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.848 -9.467 -11.128 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.537 -9.546 -11.639 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.568 -6.035 -12.311 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.564 -7.494 -12.347 1.00 0.00 H new ATOM 366 N GLY A 26 1.695 -5.725 -13.563 1.00 0.00 N ATOM 367 CA GLY A 26 0.328 -5.259 -13.946 1.00 0.00 C ATOM 368 C GLY A 26 -0.188 -4.243 -12.932 1.00 0.00 C ATOM 369 O GLY A 26 -1.381 -4.006 -12.843 1.00 0.00 O ATOM 0 H GLY A 26 2.442 -5.409 -14.181 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.354 -4.811 -14.939 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.352 -6.109 -13.998 1.00 0.00 H new ATOM 373 N TYR A 27 0.743 -3.666 -12.210 1.00 0.00 N ATOM 374 CA TYR A 27 0.364 -2.664 -11.186 1.00 0.00 C ATOM 375 C TYR A 27 0.029 -1.328 -11.858 1.00 0.00 C ATOM 376 O TYR A 27 0.203 -1.159 -13.050 1.00 0.00 O ATOM 377 CB TYR A 27 1.540 -2.469 -10.179 1.00 0.00 C ATOM 378 CG TYR A 27 1.803 -3.650 -9.197 1.00 0.00 C ATOM 379 CD1 TYR A 27 0.773 -4.377 -8.634 1.00 0.00 C ATOM 380 CD2 TYR A 27 3.098 -3.990 -8.830 1.00 0.00 C ATOM 381 CE1 TYR A 27 1.023 -5.402 -7.741 1.00 0.00 C ATOM 382 CE2 TYR A 27 3.349 -5.017 -7.934 1.00 0.00 C ATOM 383 CZ TYR A 27 2.310 -5.737 -7.377 1.00 0.00 C ATOM 384 OH TYR A 27 2.541 -6.767 -6.478 1.00 0.00 O ATOM 0 H TYR A 27 1.743 -3.850 -12.291 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.515 -3.020 -10.648 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.452 -2.286 -10.747 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.344 -1.572 -9.592 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.248 -4.140 -8.896 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.928 -3.442 -9.252 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.194 -5.951 -7.320 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.368 -5.257 -7.668 1.00 0.00 H new ATOM 0 HH TYR A 27 3.404 -7.187 -6.676 1.00 0.00 H new ATOM 394 N LYS A 28 -0.453 -0.420 -11.043 1.00 0.00 N ATOM 395 CA LYS A 28 -0.826 0.925 -11.550 1.00 0.00 C ATOM 396 C LYS A 28 0.441 1.695 -11.900 1.00 0.00 C ATOM 397 O LYS A 28 0.450 2.460 -12.845 1.00 0.00 O ATOM 398 CB LYS A 28 -1.585 1.749 -10.492 1.00 0.00 C ATOM 399 CG LYS A 28 -2.844 1.041 -9.926 1.00 0.00 C ATOM 400 CD LYS A 28 -2.508 0.168 -8.679 1.00 0.00 C ATOM 401 CE LYS A 28 -3.752 0.206 -7.748 1.00 0.00 C ATOM 402 NZ LYS A 28 -3.558 -0.515 -6.449 1.00 0.00 N ATOM 0 H LYS A 28 -0.602 -0.560 -10.044 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.468 0.779 -12.418 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.908 1.977 -9.669 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.883 2.701 -10.932 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.590 1.788 -9.656 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.287 0.414 -10.700 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.279 -0.856 -8.975 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.629 0.554 -8.164 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.008 1.245 -7.541 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.601 -0.233 -8.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.309 -1.225 -6.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.632 -0.988 -6.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.599 0.166 -5.664 1.00 0.00 H new ATOM 416 N GLY A 29 1.466 1.466 -11.119 1.00 0.00 N ATOM 417 CA GLY A 29 2.755 2.161 -11.359 1.00 0.00 C ATOM 418 C GLY A 29 3.658 2.013 -10.150 1.00 0.00 C ATOM 419 O GLY A 29 3.299 1.351 -9.206 1.00 0.00 O ATOM 0 H GLY A 29 1.460 0.825 -10.325 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.243 1.745 -12.241 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.576 3.217 -11.562 1.00 0.00 H new ATOM 423 N GLY A 30 4.807 2.634 -10.230 1.00 0.00 N ATOM 424 CA GLY A 30 5.797 2.583 -9.121 1.00 0.00 C ATOM 425 C GLY A 30 6.727 3.790 -9.185 1.00 0.00 C ATOM 426 O GLY A 30 6.873 4.420 -10.218 1.00 0.00 O ATOM 0 H GLY A 30 5.103 3.185 -11.036 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.279 2.565 -8.162 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.379 1.663 -9.186 1.00 0.00 H new ATOM 430 N HIS A 31 7.329 4.062 -8.056 1.00 0.00 N ATOM 431 CA HIS A 31 8.269 5.211 -7.940 1.00 0.00 C ATOM 432 C HIS A 31 9.127 5.067 -6.689 1.00 0.00 C ATOM 433 O HIS A 31 8.784 4.315 -5.790 1.00 0.00 O ATOM 434 CB HIS A 31 7.489 6.536 -7.823 1.00 0.00 C ATOM 435 CG HIS A 31 6.534 6.470 -6.604 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.272 6.159 -6.687 1.00 0.00 N ATOM 437 CD2 HIS A 31 6.757 6.699 -5.236 1.00 0.00 C ATOM 438 CE1 HIS A 31 4.704 6.172 -5.522 1.00 0.00 C ATOM 439 NE2 HIS A 31 5.608 6.500 -4.651 1.00 0.00 N ATOM 0 H HIS A 31 7.205 3.526 -7.197 1.00 0.00 H new ATOM 0 HA HIS A 31 8.895 5.218 -8.833 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.182 7.369 -7.710 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.920 6.716 -8.735 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.792 5.934 -7.558 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.687 6.981 -4.766 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.668 5.950 -5.314 1.00 0.00 H new ATOM 448 N CYS A 32 10.201 5.810 -6.660 1.00 0.00 N ATOM 449 CA CYS A 32 11.082 5.728 -5.476 1.00 0.00 C ATOM 450 C CYS A 32 10.433 6.544 -4.375 1.00 0.00 C ATOM 451 O CYS A 32 9.703 7.470 -4.668 1.00 0.00 O ATOM 452 CB CYS A 32 12.448 6.244 -5.903 1.00 0.00 C ATOM 453 SG CYS A 32 13.182 5.152 -7.149 1.00 0.00 S ATOM 0 H CYS A 32 10.497 6.456 -7.392 1.00 0.00 H new ATOM 0 HA CYS A 32 11.219 4.718 -5.091 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.352 7.252 -6.306 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.105 6.309 -5.036 1.00 0.00 H new ATOM 458 N GLY A 33 10.718 6.129 -3.164 1.00 0.00 N ATOM 459 CA GLY A 33 10.172 6.807 -1.949 1.00 0.00 C ATOM 460 C GLY A 33 9.705 8.227 -2.262 1.00 0.00 C ATOM 461 O GLY A 33 8.595 8.423 -2.722 1.00 0.00 O ATOM 0 H GLY A 33 11.320 5.330 -2.964 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.338 6.228 -1.552 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.937 6.837 -1.173 1.00 0.00 H new ATOM 520 N VAL A 38 15.986 5.390 -1.859 1.00 0.00 N ATOM 521 CA VAL A 38 16.675 4.200 -1.309 1.00 0.00 C ATOM 522 C VAL A 38 15.922 2.959 -1.752 1.00 0.00 C ATOM 523 O VAL A 38 16.533 1.982 -2.132 1.00 0.00 O ATOM 524 CB VAL A 38 16.731 4.389 0.237 1.00 0.00 C ATOM 525 CG1 VAL A 38 15.446 4.060 0.960 1.00 0.00 C ATOM 526 CG2 VAL A 38 17.906 3.670 0.848 1.00 0.00 C ATOM 0 HA VAL A 38 17.696 4.082 -1.672 1.00 0.00 H new ATOM 0 HB VAL A 38 16.871 5.461 0.379 1.00 0.00 H new ATOM 0 HG11 VAL A 38 15.579 4.221 2.030 1.00 0.00 H new ATOM 0 HG12 VAL A 38 14.647 4.704 0.593 1.00 0.00 H new ATOM 0 HG13 VAL A 38 15.184 3.018 0.780 1.00 0.00 H new ATOM 0 HG21 VAL A 38 17.908 3.827 1.927 1.00 0.00 H new ATOM 0 HG22 VAL A 38 17.830 2.603 0.637 1.00 0.00 H new ATOM 0 HG23 VAL A 38 18.831 4.059 0.423 1.00 0.00 H new ATOM 536 N ASN A 39 14.615 3.005 -1.667 1.00 0.00 N ATOM 537 CA ASN A 39 13.798 1.839 -2.104 1.00 0.00 C ATOM 538 C ASN A 39 12.642 2.363 -2.952 1.00 0.00 C ATOM 539 O ASN A 39 12.229 3.511 -2.841 1.00 0.00 O ATOM 540 CB ASN A 39 13.233 1.007 -0.897 1.00 0.00 C ATOM 541 CG ASN A 39 14.152 -0.211 -0.553 1.00 0.00 C ATOM 542 OD1 ASN A 39 15.401 -0.295 -0.910 1.00 0.00 O flip ATOM 543 ND2 ASN A 39 13.724 -1.147 0.083 1.00 0.00 N flip ATOM 0 H ASN A 39 14.082 3.800 -1.314 1.00 0.00 H new ATOM 0 HA ASN A 39 14.439 1.167 -2.674 1.00 0.00 H new ATOM 0 HB2 ASN A 39 13.140 1.651 -0.023 1.00 0.00 H new ATOM 0 HB3 ASN A 39 12.231 0.651 -1.138 1.00 0.00 H new ATOM 0 HD21 ASN A 39 12.753 -1.149 0.396 1.00 0.00 H new ATOM 0 HD22 ASN A 39 14.334 -1.934 0.306 1.00 0.00 H new ATOM 550 N CYS A 40 12.153 1.472 -3.781 1.00 0.00 N ATOM 551 CA CYS A 40 11.026 1.846 -4.679 1.00 0.00 C ATOM 552 C CYS A 40 9.794 1.090 -4.207 1.00 0.00 C ATOM 553 O CYS A 40 9.891 0.049 -3.575 1.00 0.00 O ATOM 554 CB CYS A 40 11.419 1.506 -6.184 1.00 0.00 C ATOM 555 SG CYS A 40 10.968 2.786 -7.389 1.00 0.00 S ATOM 0 H CYS A 40 12.485 0.512 -3.871 1.00 0.00 H new ATOM 0 HA CYS A 40 10.811 2.914 -4.644 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.495 1.339 -6.236 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.937 0.571 -6.469 1.00 0.00 H new ATOM 560 N TRP A 41 8.672 1.688 -4.527 1.00 0.00 N ATOM 561 CA TRP A 41 7.356 1.112 -4.149 1.00 0.00 C ATOM 562 C TRP A 41 6.371 1.304 -5.304 1.00 0.00 C ATOM 563 O TRP A 41 6.543 2.201 -6.118 1.00 0.00 O ATOM 564 CB TRP A 41 6.849 1.839 -2.872 1.00 0.00 C ATOM 565 CG TRP A 41 7.942 1.770 -1.789 1.00 0.00 C ATOM 566 CD1 TRP A 41 9.098 2.498 -1.778 1.00 0.00 C ATOM 567 CD2 TRP A 41 7.932 0.960 -0.715 1.00 0.00 C ATOM 568 NE1 TRP A 41 9.715 2.073 -0.694 1.00 0.00 N ATOM 569 CE2 TRP A 41 9.097 1.143 0.023 1.00 0.00 C ATOM 570 CE3 TRP A 41 6.972 0.043 -0.297 1.00 0.00 C ATOM 571 CZ2 TRP A 41 9.301 0.402 1.188 1.00 0.00 C ATOM 572 CZ3 TRP A 41 7.173 -0.695 0.861 1.00 0.00 C ATOM 573 CH2 TRP A 41 8.339 -0.520 1.610 1.00 0.00 C ATOM 0 H TRP A 41 8.618 2.566 -5.043 1.00 0.00 H new ATOM 0 HA TRP A 41 7.447 0.045 -3.945 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.610 2.878 -3.100 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.932 1.372 -2.512 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.427 3.243 -2.487 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.625 2.442 -0.419 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.070 -0.094 -0.874 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.204 0.541 1.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.427 -1.406 1.184 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.496 -1.094 2.511 1.00 0.00 H new ATOM 584 N CYS A 42 5.362 0.470 -5.322 1.00 0.00 N ATOM 585 CA CYS A 42 4.355 0.570 -6.401 1.00 0.00 C ATOM 586 C CYS A 42 3.315 1.582 -5.918 1.00 0.00 C ATOM 587 O CYS A 42 3.216 1.890 -4.745 1.00 0.00 O ATOM 588 CB CYS A 42 3.736 -0.814 -6.667 1.00 0.00 C ATOM 589 SG CYS A 42 3.522 -1.191 -8.429 1.00 0.00 S ATOM 0 H CYS A 42 5.199 -0.268 -4.637 1.00 0.00 H new ATOM 0 HA CYS A 42 4.789 0.900 -7.345 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.369 -1.578 -6.215 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.766 -0.870 -6.172 1.00 0.00 H new ATOM 594 N GLU A 43 2.541 2.053 -6.838 1.00 0.00 N ATOM 595 CA GLU A 43 1.492 3.059 -6.589 1.00 0.00 C ATOM 596 C GLU A 43 0.156 2.362 -6.434 1.00 0.00 C ATOM 597 O GLU A 43 -0.813 2.686 -7.095 1.00 0.00 O ATOM 598 CB GLU A 43 1.575 4.000 -7.801 1.00 0.00 C ATOM 599 CG GLU A 43 1.489 5.503 -7.442 1.00 0.00 C ATOM 600 CD GLU A 43 2.519 6.268 -8.295 1.00 0.00 C ATOM 601 OE1 GLU A 43 2.620 5.982 -9.476 1.00 0.00 O ATOM 602 OE2 GLU A 43 3.169 7.109 -7.706 1.00 0.00 O ATOM 0 H GLU A 43 2.599 1.761 -7.814 1.00 0.00 H new ATOM 0 HA GLU A 43 1.617 3.629 -5.669 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.512 3.816 -8.326 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.769 3.756 -8.493 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.484 5.881 -7.632 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.690 5.651 -6.381 1.00 0.00 H new ATOM 609 N THR A 44 0.161 1.421 -5.530 1.00 0.00 N ATOM 610 CA THR A 44 -1.075 0.665 -5.293 1.00 0.00 C ATOM 611 C THR A 44 -1.921 1.285 -4.174 1.00 0.00 C ATOM 612 O THR A 44 -3.075 1.457 -4.532 1.00 0.00 O ATOM 613 CB THR A 44 -0.688 -0.802 -4.975 1.00 0.00 C ATOM 614 OG1 THR A 44 -1.949 -1.375 -4.673 1.00 0.00 O ATOM 615 CG2 THR A 44 0.117 -0.975 -3.713 1.00 0.00 C ATOM 616 OXT THR A 44 -1.414 1.516 -3.087 1.00 0.00 O ATOM 0 H THR A 44 0.962 1.154 -4.958 1.00 0.00 H new ATOM 0 HA THR A 44 -1.699 0.696 -6.186 1.00 0.00 H new ATOM 0 HB THR A 44 -0.101 -1.216 -5.795 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.833 -2.323 -4.452 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.344 -2.031 -3.568 1.00 0.00 H new ATOM 0 HG22 THR A 44 1.047 -0.412 -3.795 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.456 -0.607 -2.862 1.00 0.00 H new