USER MOD reduce.3.24.130724 H: found=0, std=0, add=424, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 421 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 3 TYR OH : rot 165:sc= -0.334 USER MOD Set 1.2: A 9 ASN : amide:sc= -0.136 K(o=-0.47,f=2.2) USER MOD Single : A 1 GLU N :NH3+ 174:sc= 0 (180deg=-0.0386) USER MOD Single : A 7 SER OG : rot -68:sc= 0.932 USER MOD Single : A 10 GLN : amide:sc= -3.51 X(o=-3.5,f=-3.6!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= -1.21 USER MOD Single : A 25 HIS : no HD1:sc= -10.1! C(o=-10!,f=-8.3!) USER MOD Single : A 27 THR OG1 : rot 110:sc= -0.295 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.956 K(o=-0.96,f=-0.26) USER MOD Single : A 33 ASN : amide:sc= -1.3 K(o=-1.3,f=-2.1!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.845 X(o=-0.85,f=-1.2) USER MOD Single : A 57 CYS SG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.0948 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 9.535 -13.862 18.684 1.00 0.00 N ATOM 2 CA GLU A 1 8.646 -13.139 19.578 1.00 0.00 C ATOM 3 C GLU A 1 7.368 -12.732 18.841 1.00 0.00 C ATOM 4 O GLU A 1 6.948 -11.578 18.910 1.00 0.00 O ATOM 5 CB GLU A 1 9.346 -11.917 20.177 1.00 0.00 C ATOM 6 CG GLU A 1 10.214 -12.314 21.372 1.00 0.00 C ATOM 7 CD GLU A 1 10.497 -11.107 22.269 1.00 0.00 C ATOM 8 OE1 GLU A 1 10.919 -10.071 21.710 1.00 0.00 O ATOM 9 OE2 GLU A 1 10.286 -11.247 23.493 1.00 0.00 O ATOM 0 H1 GLU A 1 10.439 -14.043 19.165 1.00 0.00 H new ATOM 0 H2 GLU A 1 9.098 -14.767 18.416 1.00 0.00 H new ATOM 0 H3 GLU A 1 9.706 -13.294 17.830 1.00 0.00 H new ATOM 0 HA GLU A 1 8.373 -13.800 20.400 1.00 0.00 H new ATOM 0 HB2 GLU A 1 9.964 -11.439 19.417 1.00 0.00 H new ATOM 0 HB3 GLU A 1 8.602 -11.185 20.491 1.00 0.00 H new ATOM 0 HG2 GLU A 1 9.712 -13.091 21.949 1.00 0.00 H new ATOM 0 HG3 GLU A 1 11.154 -12.737 21.018 1.00 0.00 H new ATOM 16 N GLU A 2 6.786 -13.703 18.153 1.00 0.00 N ATOM 17 CA GLU A 2 5.564 -13.461 17.404 1.00 0.00 C ATOM 18 C GLU A 2 5.804 -12.404 16.325 1.00 0.00 C ATOM 19 O GLU A 2 6.014 -12.738 15.159 1.00 0.00 O ATOM 20 CB GLU A 2 4.424 -13.045 18.335 1.00 0.00 C ATOM 21 CG GLU A 2 3.942 -14.229 19.175 1.00 0.00 C ATOM 22 CD GLU A 2 3.228 -13.750 20.441 1.00 0.00 C ATOM 23 OE1 GLU A 2 1.999 -13.536 20.353 1.00 0.00 O ATOM 24 OE2 GLU A 2 3.927 -13.607 21.467 1.00 0.00 O ATOM 0 H GLU A 2 7.138 -14.659 18.098 1.00 0.00 H new ATOM 0 HA GLU A 2 5.270 -14.390 16.916 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.760 -12.242 18.991 1.00 0.00 H new ATOM 0 HB3 GLU A 2 3.595 -12.650 17.747 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.266 -14.847 18.584 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.791 -14.856 19.447 1.00 0.00 H new ATOM 31 N TYR A 3 5.766 -11.150 16.750 1.00 0.00 N ATOM 32 CA TYR A 3 5.976 -10.042 15.835 1.00 0.00 C ATOM 33 C TYR A 3 4.978 -10.091 14.676 1.00 0.00 C ATOM 34 O TYR A 3 4.376 -11.131 14.415 1.00 0.00 O ATOM 35 CB TYR A 3 7.392 -10.216 15.281 1.00 0.00 C ATOM 36 CG TYR A 3 7.877 -9.039 14.431 1.00 0.00 C ATOM 37 CD1 TYR A 3 8.405 -7.919 15.041 1.00 0.00 C ATOM 38 CD2 TYR A 3 7.786 -9.097 13.056 1.00 0.00 C ATOM 39 CE1 TYR A 3 8.861 -6.812 14.242 1.00 0.00 C ATOM 40 CE2 TYR A 3 8.242 -7.990 12.256 1.00 0.00 C ATOM 41 CZ TYR A 3 8.757 -6.902 12.889 1.00 0.00 C ATOM 42 OH TYR A 3 9.188 -5.856 12.134 1.00 0.00 O ATOM 0 H TYR A 3 5.593 -10.877 17.717 1.00 0.00 H new ATOM 0 HA TYR A 3 5.841 -9.090 16.348 1.00 0.00 H new ATOM 0 HB2 TYR A 3 8.082 -10.359 16.113 1.00 0.00 H new ATOM 0 HB3 TYR A 3 7.427 -11.124 14.679 1.00 0.00 H new ATOM 0 HD1 TYR A 3 8.476 -7.873 16.118 1.00 0.00 H new ATOM 0 HD2 TYR A 3 7.372 -9.973 12.579 1.00 0.00 H new ATOM 0 HE1 TYR A 3 9.276 -5.930 14.706 1.00 0.00 H new ATOM 0 HE2 TYR A 3 8.177 -8.023 11.178 1.00 0.00 H new ATOM 0 HH TYR A 3 9.279 -6.142 11.201 1.00 0.00 H new ATOM 52 N VAL A 4 4.835 -8.953 14.012 1.00 0.00 N ATOM 53 CA VAL A 4 3.921 -8.853 12.887 1.00 0.00 C ATOM 54 C VAL A 4 4.061 -7.473 12.242 1.00 0.00 C ATOM 55 O VAL A 4 4.001 -6.454 12.928 1.00 0.00 O ATOM 56 CB VAL A 4 2.493 -9.157 13.345 1.00 0.00 C ATOM 57 CG1 VAL A 4 1.984 -8.078 14.303 1.00 0.00 C ATOM 58 CG2 VAL A 4 1.554 -9.313 12.147 1.00 0.00 C ATOM 0 H VAL A 4 5.337 -8.093 14.232 1.00 0.00 H new ATOM 0 HA VAL A 4 4.169 -9.593 12.126 1.00 0.00 H new ATOM 0 HB VAL A 4 2.508 -10.104 13.884 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.967 -8.318 14.614 1.00 0.00 H new ATOM 0 HG12 VAL A 4 2.631 -8.035 15.179 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.991 -7.111 13.799 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.546 -9.529 12.501 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.546 -8.389 11.568 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.901 -10.132 11.517 1.00 0.00 H new ATOM 68 N GLY A 5 4.246 -7.484 10.930 1.00 0.00 N ATOM 69 CA GLY A 5 4.395 -6.246 10.185 1.00 0.00 C ATOM 70 C GLY A 5 3.032 -5.623 9.878 1.00 0.00 C ATOM 71 O GLY A 5 2.929 -4.730 9.039 1.00 0.00 O ATOM 0 H GLY A 5 4.296 -8.331 10.364 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.999 -5.543 10.758 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.928 -6.440 9.254 1.00 0.00 H new ATOM 75 N LEU A 6 2.020 -6.118 10.575 1.00 0.00 N ATOM 76 CA LEU A 6 0.668 -5.621 10.388 1.00 0.00 C ATOM 77 C LEU A 6 0.714 -4.112 10.136 1.00 0.00 C ATOM 78 O LEU A 6 0.865 -3.328 11.071 1.00 0.00 O ATOM 79 CB LEU A 6 -0.218 -6.020 11.570 1.00 0.00 C ATOM 80 CG LEU A 6 -1.582 -6.616 11.215 1.00 0.00 C ATOM 81 CD1 LEU A 6 -1.852 -7.887 12.022 1.00 0.00 C ATOM 82 CD2 LEU A 6 -2.695 -5.580 11.387 1.00 0.00 C ATOM 0 H LEU A 6 2.110 -6.859 11.271 1.00 0.00 H new ATOM 0 HA LEU A 6 0.213 -6.078 9.509 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.325 -6.744 12.178 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.379 -5.139 12.191 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.567 -6.900 10.163 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.828 -8.290 11.750 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.081 -8.626 11.805 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.840 -7.652 13.086 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.654 -6.030 11.128 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.721 -5.242 12.423 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.505 -4.729 10.733 1.00 0.00 H new ATOM 94 N SER A 7 0.582 -3.752 8.868 1.00 0.00 N ATOM 95 CA SER A 7 0.607 -2.352 8.482 1.00 0.00 C ATOM 96 C SER A 7 1.939 -1.720 8.889 1.00 0.00 C ATOM 97 O SER A 7 2.602 -2.198 9.808 1.00 0.00 O ATOM 98 CB SER A 7 -0.558 -1.586 9.111 1.00 0.00 C ATOM 99 OG SER A 7 -0.311 -1.265 10.477 1.00 0.00 O ATOM 0 H SER A 7 0.457 -4.406 8.095 1.00 0.00 H new ATOM 0 HA SER A 7 0.501 -2.295 7.399 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.734 -0.669 8.549 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.466 -2.184 9.038 1.00 0.00 H new ATOM 0 HG SER A 7 -0.303 -2.087 11.010 1.00 0.00 H new ATOM 105 N ALA A 8 2.292 -0.655 8.185 1.00 0.00 N ATOM 106 CA ALA A 8 3.534 0.048 8.462 1.00 0.00 C ATOM 107 C ALA A 8 4.707 -0.762 7.906 1.00 0.00 C ATOM 108 O ALA A 8 5.209 -0.470 6.822 1.00 0.00 O ATOM 109 CB ALA A 8 3.656 0.295 9.967 1.00 0.00 C ATOM 0 H ALA A 8 1.740 -0.261 7.423 1.00 0.00 H new ATOM 0 HA ALA A 8 3.543 1.021 7.971 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.587 0.822 10.175 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.814 0.898 10.306 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.654 -0.659 10.494 1.00 0.00 H new ATOM 115 N ASN A 9 5.111 -1.763 8.675 1.00 0.00 N ATOM 116 CA ASN A 9 6.216 -2.616 8.273 1.00 0.00 C ATOM 117 C ASN A 9 6.055 -2.992 6.799 1.00 0.00 C ATOM 118 O ASN A 9 7.029 -3.009 6.049 1.00 0.00 O ATOM 119 CB ASN A 9 6.239 -3.909 9.091 1.00 0.00 C ATOM 120 CG ASN A 9 7.667 -4.275 9.498 1.00 0.00 C ATOM 121 OD1 ASN A 9 8.462 -4.756 8.708 1.00 0.00 O ATOM 122 ND2 ASN A 9 7.948 -4.021 10.773 1.00 0.00 N ATOM 0 H ASN A 9 4.693 -2.002 9.574 1.00 0.00 H new ATOM 0 HA ASN A 9 7.143 -2.067 8.439 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.622 -3.791 9.982 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.804 -4.720 8.507 1.00 0.00 H new ATOM 0 HD21 ASN A 9 8.876 -4.230 11.142 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.236 -3.617 11.382 1.00 0.00 H new ATOM 129 N GLN A 10 4.817 -3.284 6.428 1.00 0.00 N ATOM 130 CA GLN A 10 4.515 -3.659 5.056 1.00 0.00 C ATOM 131 C GLN A 10 4.566 -2.430 4.147 1.00 0.00 C ATOM 132 O GLN A 10 4.974 -2.526 2.990 1.00 0.00 O ATOM 133 CB GLN A 10 3.155 -4.353 4.964 1.00 0.00 C ATOM 134 CG GLN A 10 2.112 -3.632 5.820 1.00 0.00 C ATOM 135 CD GLN A 10 0.697 -3.905 5.307 1.00 0.00 C ATOM 136 OE1 GLN A 10 -0.120 -3.012 5.156 1.00 0.00 O ATOM 137 NE2 GLN A 10 0.454 -5.187 5.047 1.00 0.00 N ATOM 0 H GLN A 10 4.011 -3.269 7.053 1.00 0.00 H new ATOM 0 HA GLN A 10 5.271 -4.368 4.719 1.00 0.00 H new ATOM 0 HB2 GLN A 10 2.825 -4.377 3.926 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.248 -5.388 5.293 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.197 -3.961 6.856 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.306 -2.559 5.809 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.183 -5.885 5.196 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.461 -5.472 4.699 1.00 0.00 H new ATOM 146 N CYS A 11 4.148 -1.303 4.704 1.00 0.00 N ATOM 147 CA CYS A 11 4.141 -0.056 3.958 1.00 0.00 C ATOM 148 C CYS A 11 5.217 0.860 4.543 1.00 0.00 C ATOM 149 O CYS A 11 4.976 2.046 4.761 1.00 0.00 O ATOM 150 CB CYS A 11 2.760 0.603 3.971 1.00 0.00 C ATOM 151 SG CYS A 11 1.377 -0.520 4.389 1.00 0.00 S ATOM 0 H CYS A 11 3.811 -1.227 5.664 1.00 0.00 H new ATOM 0 HA CYS A 11 4.366 -0.255 2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.772 1.424 4.688 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.572 1.039 2.990 1.00 0.00 H new ATOM 156 N ALA A 12 6.382 0.275 4.780 1.00 0.00 N ATOM 157 CA ALA A 12 7.496 1.024 5.336 1.00 0.00 C ATOM 158 C ALA A 12 8.481 1.369 4.218 1.00 0.00 C ATOM 159 O ALA A 12 9.694 1.302 4.411 1.00 0.00 O ATOM 160 CB ALA A 12 8.148 0.213 6.458 1.00 0.00 C ATOM 0 H ALA A 12 6.579 -0.709 4.597 1.00 0.00 H new ATOM 0 HA ALA A 12 7.149 1.961 5.771 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.984 0.775 6.875 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.414 0.019 7.241 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.511 -0.734 6.059 1.00 0.00 H new ATOM 166 N VAL A 13 7.923 1.731 3.072 1.00 0.00 N ATOM 167 CA VAL A 13 8.738 2.087 1.922 1.00 0.00 C ATOM 168 C VAL A 13 8.945 3.603 1.899 1.00 0.00 C ATOM 169 O VAL A 13 8.109 4.355 2.398 1.00 0.00 O ATOM 170 CB VAL A 13 8.096 1.552 0.641 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.140 0.882 -0.256 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.951 0.590 0.961 1.00 0.00 C ATOM 0 H VAL A 13 6.917 1.786 2.915 1.00 0.00 H new ATOM 0 HA VAL A 13 9.723 1.625 1.994 1.00 0.00 H new ATOM 0 HB VAL A 13 7.679 2.399 0.096 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.658 0.510 -1.160 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.907 1.608 -0.526 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.599 0.050 0.279 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.512 0.225 0.032 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.334 -0.252 1.537 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.190 1.111 1.542 1.00 0.00 H new ATOM 182 N PRO A 14 10.092 4.017 1.298 1.00 0.00 N ATOM 183 CA PRO A 14 10.419 5.430 1.203 1.00 0.00 C ATOM 184 C PRO A 14 9.570 6.119 0.133 1.00 0.00 C ATOM 185 O PRO A 14 8.863 7.083 0.422 1.00 0.00 O ATOM 186 CB PRO A 14 11.907 5.469 0.895 1.00 0.00 C ATOM 187 CG PRO A 14 12.261 4.086 0.371 1.00 0.00 C ATOM 188 CD PRO A 14 11.105 3.155 0.695 1.00 0.00 C ATOM 0 HA PRO A 14 10.201 5.975 2.122 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.133 6.237 0.155 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.485 5.708 1.788 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.435 4.118 -0.705 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.181 3.727 0.832 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.726 2.667 -0.203 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.413 2.366 1.381 1.00 0.00 H new ATOM 196 N ALA A 15 9.666 5.596 -1.081 1.00 0.00 N ATOM 197 CA ALA A 15 8.915 6.149 -2.195 1.00 0.00 C ATOM 198 C ALA A 15 9.582 5.737 -3.509 1.00 0.00 C ATOM 199 O ALA A 15 8.938 5.714 -4.556 1.00 0.00 O ATOM 200 CB ALA A 15 8.817 7.668 -2.042 1.00 0.00 C ATOM 0 H ALA A 15 10.252 4.795 -1.317 1.00 0.00 H new ATOM 0 HA ALA A 15 7.898 5.757 -2.204 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.254 8.082 -2.878 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.309 7.908 -1.108 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.819 8.098 -2.031 1.00 0.00 H new ATOM 206 N LYS A 16 10.866 5.422 -3.410 1.00 0.00 N ATOM 207 CA LYS A 16 11.628 5.012 -4.578 1.00 0.00 C ATOM 208 C LYS A 16 11.605 3.486 -4.686 1.00 0.00 C ATOM 209 O LYS A 16 12.233 2.914 -5.576 1.00 0.00 O ATOM 210 CB LYS A 16 13.038 5.605 -4.532 1.00 0.00 C ATOM 211 CG LYS A 16 13.848 5.003 -3.382 1.00 0.00 C ATOM 212 CD LYS A 16 14.603 3.753 -3.839 1.00 0.00 C ATOM 213 CE LYS A 16 16.113 3.999 -3.855 1.00 0.00 C ATOM 214 NZ LYS A 16 16.843 2.727 -4.050 1.00 0.00 N ATOM 0 H LYS A 16 11.397 5.442 -2.540 1.00 0.00 H new ATOM 0 HA LYS A 16 11.172 5.403 -5.488 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.547 5.417 -5.477 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.978 6.687 -4.412 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.555 5.742 -3.005 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.182 4.749 -2.557 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.374 2.921 -3.173 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.267 3.465 -4.835 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.365 4.696 -4.654 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.422 4.463 -2.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.866 2.912 -4.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.616 2.074 -3.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.561 2.300 -4.955 1.00 0.00 H new ATOM 228 N ASP A 17 10.875 2.870 -3.768 1.00 0.00 N ATOM 229 CA ASP A 17 10.762 1.422 -3.750 1.00 0.00 C ATOM 230 C ASP A 17 9.294 1.027 -3.919 1.00 0.00 C ATOM 231 O ASP A 17 8.933 -0.133 -3.726 1.00 0.00 O ATOM 232 CB ASP A 17 11.256 0.848 -2.420 1.00 0.00 C ATOM 233 CG ASP A 17 12.574 0.076 -2.499 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.589 -0.951 -3.212 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.538 0.530 -1.845 1.00 0.00 O ATOM 0 H ASP A 17 10.356 3.348 -3.031 1.00 0.00 H new ATOM 0 HA ASP A 17 11.371 1.026 -4.563 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.374 1.666 -1.710 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.488 0.186 -2.020 1.00 0.00 H new ATOM 240 N ARG A 18 8.486 2.014 -4.277 1.00 0.00 N ATOM 241 CA ARG A 18 7.065 1.784 -4.475 1.00 0.00 C ATOM 242 C ARG A 18 6.820 1.095 -5.818 1.00 0.00 C ATOM 243 O ARG A 18 7.125 1.654 -6.871 1.00 0.00 O ATOM 244 CB ARG A 18 6.283 3.099 -4.433 1.00 0.00 C ATOM 245 CG ARG A 18 6.802 4.010 -3.319 1.00 0.00 C ATOM 246 CD ARG A 18 6.580 3.376 -1.945 1.00 0.00 C ATOM 247 NE ARG A 18 6.786 4.386 -0.883 1.00 0.00 N ATOM 248 CZ ARG A 18 6.019 5.472 -0.719 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.989 5.696 -1.547 1.00 0.00 N ATOM 250 NH2 ARG A 18 6.280 6.335 0.272 1.00 0.00 N ATOM 0 H ARG A 18 8.788 2.975 -4.435 1.00 0.00 H new ATOM 0 HA ARG A 18 6.718 1.142 -3.666 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.368 3.608 -5.393 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.225 2.892 -4.275 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.865 4.203 -3.467 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.294 4.973 -3.366 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.570 2.970 -1.881 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.268 2.543 -1.804 1.00 0.00 H new ATOM 0 HE ARG A 18 7.561 4.246 -0.235 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.789 5.040 -2.302 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.405 6.523 -1.422 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.064 6.166 0.903 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.695 7.162 0.396 1.00 0.00 H new ATOM 264 N VAL A 19 6.272 -0.109 -5.739 1.00 0.00 N ATOM 265 CA VAL A 19 5.983 -0.880 -6.936 1.00 0.00 C ATOM 266 C VAL A 19 4.635 -0.438 -7.509 1.00 0.00 C ATOM 267 O VAL A 19 4.265 -0.835 -8.613 1.00 0.00 O ATOM 268 CB VAL A 19 6.037 -2.376 -6.621 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.798 -3.211 -7.881 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.365 -2.749 -5.960 1.00 0.00 C ATOM 0 H VAL A 19 6.021 -0.569 -4.864 1.00 0.00 H new ATOM 0 HA VAL A 19 6.738 -0.695 -7.701 1.00 0.00 H new ATOM 0 HB VAL A 19 5.237 -2.599 -5.915 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.842 -4.271 -7.629 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.816 -2.976 -8.292 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.566 -2.982 -8.620 1.00 0.00 H new ATOM 0 HG21 VAL A 19 7.378 -3.818 -5.746 1.00 0.00 H new ATOM 0 HG22 VAL A 19 8.187 -2.503 -6.632 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.478 -2.192 -5.030 1.00 0.00 H new ATOM 280 N ASP A 20 3.937 0.378 -6.733 1.00 0.00 N ATOM 281 CA ASP A 20 2.637 0.878 -7.149 1.00 0.00 C ATOM 282 C ASP A 20 1.690 -0.302 -7.375 1.00 0.00 C ATOM 283 O ASP A 20 1.927 -1.135 -8.248 1.00 0.00 O ATOM 284 CB ASP A 20 2.742 1.657 -8.461 1.00 0.00 C ATOM 285 CG ASP A 20 1.413 1.887 -9.184 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.393 2.006 -8.473 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.448 1.939 -10.433 1.00 0.00 O ATOM 0 H ASP A 20 4.247 0.706 -5.818 1.00 0.00 H new ATOM 0 HA ASP A 20 2.263 1.538 -6.366 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.199 2.625 -8.256 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.415 1.122 -9.131 1.00 0.00 H new ATOM 292 N CYS A 21 0.636 -0.336 -6.572 1.00 0.00 N ATOM 293 CA CYS A 21 -0.348 -1.400 -6.673 1.00 0.00 C ATOM 294 C CYS A 21 -1.369 -1.010 -7.743 1.00 0.00 C ATOM 295 O CYS A 21 -2.064 -1.868 -8.285 1.00 0.00 O ATOM 296 CB CYS A 21 -1.013 -1.685 -5.325 1.00 0.00 C ATOM 297 SG CYS A 21 -1.296 -3.458 -4.968 1.00 0.00 S ATOM 0 H CYS A 21 0.442 0.357 -5.849 1.00 0.00 H new ATOM 0 HA CYS A 21 0.144 -2.328 -6.964 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.393 -1.264 -4.534 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.970 -1.165 -5.291 1.00 0.00 H new ATOM 302 N GLY A 22 -1.429 0.286 -8.014 1.00 0.00 N ATOM 303 CA GLY A 22 -2.354 0.800 -9.009 1.00 0.00 C ATOM 304 C GLY A 22 -3.803 0.631 -8.550 1.00 0.00 C ATOM 305 O GLY A 22 -4.412 -0.413 -8.777 1.00 0.00 O ATOM 0 H GLY A 22 -0.852 0.995 -7.562 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.148 1.854 -9.192 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.205 0.277 -9.954 1.00 0.00 H new ATOM 309 N TYR A 23 -4.314 1.674 -7.912 1.00 0.00 N ATOM 310 CA TYR A 23 -5.681 1.654 -7.419 1.00 0.00 C ATOM 311 C TYR A 23 -6.365 3.004 -7.644 1.00 0.00 C ATOM 312 O TYR A 23 -5.713 4.047 -7.617 1.00 0.00 O ATOM 313 CB TYR A 23 -5.582 1.390 -5.915 1.00 0.00 C ATOM 314 CG TYR A 23 -5.606 -0.093 -5.541 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.753 -0.836 -5.737 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.481 -0.689 -5.008 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.776 -2.232 -5.384 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.504 -2.085 -4.655 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.650 -2.787 -4.861 1.00 0.00 C ATOM 320 OH TYR A 23 -5.672 -4.106 -4.528 1.00 0.00 O ATOM 0 H TYR A 23 -3.806 2.538 -7.725 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.266 0.896 -7.939 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.661 1.834 -5.538 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.408 1.894 -5.413 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.633 -0.370 -6.155 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.583 -0.108 -4.856 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.667 -2.824 -5.531 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.631 -2.563 -4.236 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.799 -4.367 -4.167 1.00 0.00 H new ATOM 330 N PRO A 24 -7.705 2.939 -7.867 1.00 0.00 N ATOM 331 CA PRO A 24 -8.484 4.144 -8.096 1.00 0.00 C ATOM 332 C PRO A 24 -8.703 4.912 -6.791 1.00 0.00 C ATOM 333 O PRO A 24 -8.073 5.943 -6.561 1.00 0.00 O ATOM 334 CB PRO A 24 -9.781 3.659 -8.725 1.00 0.00 C ATOM 335 CG PRO A 24 -9.874 2.178 -8.399 1.00 0.00 C ATOM 336 CD PRO A 24 -8.510 1.722 -7.906 1.00 0.00 C ATOM 0 HA PRO A 24 -7.979 4.854 -8.752 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.637 4.202 -8.323 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.777 3.822 -9.803 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.634 2.002 -7.637 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.170 1.611 -9.281 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.579 1.261 -6.921 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.074 0.980 -8.575 1.00 0.00 H new ATOM 344 N HIS A 25 -9.599 4.381 -5.972 1.00 0.00 N ATOM 345 CA HIS A 25 -9.909 5.004 -4.697 1.00 0.00 C ATOM 346 C HIS A 25 -8.956 4.476 -3.623 1.00 0.00 C ATOM 347 O HIS A 25 -9.290 3.541 -2.897 1.00 0.00 O ATOM 348 CB HIS A 25 -11.381 4.799 -4.335 1.00 0.00 C ATOM 349 CG HIS A 25 -11.745 3.365 -4.031 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.984 2.994 -3.539 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.021 2.216 -4.156 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.994 1.679 -3.377 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.776 1.199 -3.759 1.00 0.00 N ATOM 0 H HIS A 25 -10.120 3.526 -6.167 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.760 6.081 -4.769 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.621 5.415 -3.469 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -12.000 5.153 -5.159 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.006 2.146 -4.517 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.821 1.091 -3.008 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.492 0.220 -3.742 1.00 0.00 H new ATOM 362 N VAL A 26 -7.788 5.098 -3.556 1.00 0.00 N ATOM 363 CA VAL A 26 -6.784 4.702 -2.582 1.00 0.00 C ATOM 364 C VAL A 26 -6.896 5.599 -1.347 1.00 0.00 C ATOM 365 O VAL A 26 -7.078 6.809 -1.469 1.00 0.00 O ATOM 366 CB VAL A 26 -5.394 4.736 -3.221 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.269 3.677 -4.318 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.075 6.130 -3.765 1.00 0.00 C ATOM 0 H VAL A 26 -7.514 5.873 -4.160 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.952 3.676 -2.255 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.663 4.503 -2.447 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.272 3.723 -4.756 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.432 2.688 -3.889 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.014 3.865 -5.091 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.082 6.127 -4.214 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.813 6.404 -4.519 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.103 6.854 -2.950 1.00 0.00 H new ATOM 378 N THR A 27 -6.784 4.969 -0.187 1.00 0.00 N ATOM 379 CA THR A 27 -6.871 5.694 1.069 1.00 0.00 C ATOM 380 C THR A 27 -6.078 4.970 2.159 1.00 0.00 C ATOM 381 O THR A 27 -5.603 3.855 1.949 1.00 0.00 O ATOM 382 CB THR A 27 -8.351 5.872 1.412 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.689 4.681 2.118 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.247 5.836 0.172 1.00 0.00 C ATOM 0 H THR A 27 -6.634 3.965 -0.091 1.00 0.00 H new ATOM 0 HA THR A 27 -6.421 6.683 0.986 1.00 0.00 H new ATOM 0 HB THR A 27 -8.491 6.818 1.935 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.842 4.893 3.062 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.287 5.967 0.471 1.00 0.00 H new ATOM 0 HG22 THR A 27 -8.961 6.639 -0.507 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.132 4.876 -0.332 1.00 0.00 H new ATOM 392 N PRO A 28 -5.955 5.652 3.329 1.00 0.00 N ATOM 393 CA PRO A 28 -5.227 5.086 4.453 1.00 0.00 C ATOM 394 C PRO A 28 -6.044 3.988 5.137 1.00 0.00 C ATOM 395 O PRO A 28 -6.056 3.892 6.364 1.00 0.00 O ATOM 396 CB PRO A 28 -4.933 6.265 5.366 1.00 0.00 C ATOM 397 CG PRO A 28 -5.903 7.361 4.955 1.00 0.00 C ATOM 398 CD PRO A 28 -6.503 6.975 3.614 1.00 0.00 C ATOM 0 HA PRO A 28 -4.302 4.594 4.151 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.071 5.993 6.412 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.900 6.596 5.257 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.686 7.478 5.704 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.388 8.319 4.881 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.592 6.951 3.660 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.232 7.691 2.838 1.00 0.00 H new ATOM 406 N LYS A 29 -6.706 3.187 4.315 1.00 0.00 N ATOM 407 CA LYS A 29 -7.523 2.100 4.827 1.00 0.00 C ATOM 408 C LYS A 29 -8.132 1.330 3.653 1.00 0.00 C ATOM 409 O LYS A 29 -8.049 0.104 3.599 1.00 0.00 O ATOM 410 CB LYS A 29 -8.559 2.629 5.819 1.00 0.00 C ATOM 411 CG LYS A 29 -8.932 1.559 6.846 1.00 0.00 C ATOM 412 CD LYS A 29 -10.442 1.307 6.853 1.00 0.00 C ATOM 413 CE LYS A 29 -10.980 1.244 8.284 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.343 1.817 8.350 1.00 0.00 N ATOM 0 H LYS A 29 -6.693 3.269 3.298 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.910 1.395 5.389 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.163 3.506 6.330 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.452 2.949 5.282 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.406 0.632 6.618 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.608 1.873 7.838 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.949 2.101 6.304 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.661 0.372 6.337 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.997 0.210 8.627 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.316 1.791 8.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.694 1.767 9.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.317 2.810 8.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.977 1.277 7.727 1.00 0.00 H new ATOM 428 N GLU A 30 -8.733 2.082 2.742 1.00 0.00 N ATOM 429 CA GLU A 30 -9.356 1.486 1.572 1.00 0.00 C ATOM 430 C GLU A 30 -8.294 0.865 0.663 1.00 0.00 C ATOM 431 O GLU A 30 -8.471 -0.245 0.164 1.00 0.00 O ATOM 432 CB GLU A 30 -10.193 2.517 0.812 1.00 0.00 C ATOM 433 CG GLU A 30 -10.715 1.937 -0.504 1.00 0.00 C ATOM 434 CD GLU A 30 -12.132 2.431 -0.798 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.252 3.616 -1.179 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.064 1.614 -0.635 1.00 0.00 O ATOM 0 H GLU A 30 -8.802 3.099 2.791 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.028 0.695 1.906 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.032 2.837 1.430 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.590 3.402 0.610 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.050 2.222 -1.320 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.709 0.848 -0.453 1.00 0.00 H new ATOM 443 N CYS A 31 -7.213 1.608 0.476 1.00 0.00 N ATOM 444 CA CYS A 31 -6.122 1.144 -0.364 1.00 0.00 C ATOM 445 C CYS A 31 -5.501 -0.091 0.293 1.00 0.00 C ATOM 446 O CYS A 31 -5.049 -1.004 -0.396 1.00 0.00 O ATOM 447 CB CYS A 31 -5.086 2.243 -0.606 1.00 0.00 C ATOM 448 SG CYS A 31 -3.394 1.641 -0.956 1.00 0.00 S ATOM 0 H CYS A 31 -7.069 2.528 0.892 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.507 0.876 -1.348 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.418 2.857 -1.443 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.052 2.890 0.271 1.00 0.00 H new ATOM 453 N ASN A 32 -5.500 -0.079 1.618 1.00 0.00 N ATOM 454 CA ASN A 32 -4.942 -1.186 2.375 1.00 0.00 C ATOM 455 C ASN A 32 -6.042 -2.214 2.653 1.00 0.00 C ATOM 456 O ASN A 32 -5.786 -3.253 3.258 1.00 0.00 O ATOM 457 CB ASN A 32 -4.390 -0.710 3.720 1.00 0.00 C ATOM 458 CG ASN A 32 -4.102 -1.895 4.645 1.00 0.00 C ATOM 459 OD1 ASN A 32 -3.425 -2.845 4.288 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.653 -1.786 5.851 1.00 0.00 N ATOM 0 H ASN A 32 -5.877 0.680 2.186 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.135 -1.623 1.788 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.476 -0.138 3.560 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.106 -0.039 4.194 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.520 -2.525 6.541 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.209 -0.963 6.085 1.00 0.00 H new ATOM 467 N ASN A 33 -7.242 -1.887 2.197 1.00 0.00 N ATOM 468 CA ASN A 33 -8.381 -2.768 2.388 1.00 0.00 C ATOM 469 C ASN A 33 -8.564 -3.637 1.142 1.00 0.00 C ATOM 470 O ASN A 33 -8.878 -4.821 1.247 1.00 0.00 O ATOM 471 CB ASN A 33 -9.667 -1.968 2.600 1.00 0.00 C ATOM 472 CG ASN A 33 -10.884 -2.893 2.669 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.772 -4.108 2.688 1.00 0.00 O ATOM 474 ND2 ASN A 33 -12.049 -2.253 2.705 1.00 0.00 N ATOM 0 H ASN A 33 -7.450 -1.024 1.695 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.189 -3.381 3.269 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.592 -1.390 3.521 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.794 -1.254 1.786 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.920 -2.782 2.752 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.072 -1.233 2.686 1.00 0.00 H new ATOM 481 N ARG A 34 -8.359 -3.014 -0.009 1.00 0.00 N ATOM 482 CA ARG A 34 -8.498 -3.715 -1.274 1.00 0.00 C ATOM 483 C ARG A 34 -7.495 -4.867 -1.355 1.00 0.00 C ATOM 484 O ARG A 34 -7.737 -5.859 -2.041 1.00 0.00 O ATOM 485 CB ARG A 34 -8.273 -2.769 -2.456 1.00 0.00 C ATOM 486 CG ARG A 34 -9.213 -3.106 -3.615 1.00 0.00 C ATOM 487 CD ARG A 34 -8.850 -4.454 -4.241 1.00 0.00 C ATOM 488 NE ARG A 34 -9.268 -4.482 -5.661 1.00 0.00 N ATOM 489 CZ ARG A 34 -8.820 -5.370 -6.558 1.00 0.00 C ATOM 490 NH1 ARG A 34 -7.938 -6.309 -6.189 1.00 0.00 N ATOM 491 NH2 ARG A 34 -9.254 -5.319 -7.825 1.00 0.00 N ATOM 0 H ARG A 34 -8.098 -2.032 -0.092 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.514 -4.108 -1.325 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.436 -1.739 -2.138 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.238 -2.839 -2.790 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.242 -3.133 -3.257 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.159 -2.323 -4.372 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.776 -4.621 -4.166 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.337 -5.261 -3.694 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.939 -3.781 -5.976 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -7.608 -6.348 -5.225 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -7.597 -6.985 -6.872 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -9.925 -4.604 -8.106 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -8.913 -5.995 -8.508 1.00 0.00 H new ATOM 505 N GLY A 35 -6.389 -4.698 -0.645 1.00 0.00 N ATOM 506 CA GLY A 35 -5.348 -5.712 -0.627 1.00 0.00 C ATOM 507 C GLY A 35 -4.014 -5.137 -1.108 1.00 0.00 C ATOM 508 O GLY A 35 -3.575 -5.424 -2.221 1.00 0.00 O ATOM 0 H GLY A 35 -6.191 -3.874 -0.078 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.236 -6.105 0.383 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.638 -6.548 -1.263 1.00 0.00 H new ATOM 512 N CYS A 36 -3.407 -4.335 -0.245 1.00 0.00 N ATOM 513 CA CYS A 36 -2.132 -3.718 -0.568 1.00 0.00 C ATOM 514 C CYS A 36 -1.777 -2.737 0.551 1.00 0.00 C ATOM 515 O CYS A 36 -2.289 -2.847 1.664 1.00 0.00 O ATOM 516 CB CYS A 36 -2.165 -3.034 -1.937 1.00 0.00 C ATOM 517 SG CYS A 36 -0.882 -3.606 -3.110 1.00 0.00 S ATOM 0 H CYS A 36 -3.774 -4.099 0.677 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.361 -4.485 -0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.145 -3.196 -2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.053 -1.959 -1.794 1.00 0.00 H new ATOM 522 N CYS A 37 -0.902 -1.799 0.217 1.00 0.00 N ATOM 523 CA CYS A 37 -0.473 -0.799 1.180 1.00 0.00 C ATOM 524 C CYS A 37 -0.816 0.584 0.623 1.00 0.00 C ATOM 525 O CYS A 37 -0.876 0.770 -0.591 1.00 0.00 O ATOM 526 CB CYS A 37 1.017 -0.930 1.505 1.00 0.00 C ATOM 527 SG CYS A 37 1.400 -2.011 2.931 1.00 0.00 S ATOM 0 H CYS A 37 -0.479 -1.711 -0.707 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.999 -0.950 2.123 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.534 -1.315 0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.420 0.063 1.702 1.00 0.00 H new ATOM 532 N PHE A 38 -1.034 1.518 1.537 1.00 0.00 N ATOM 533 CA PHE A 38 -1.370 2.878 1.152 1.00 0.00 C ATOM 534 C PHE A 38 -0.305 3.864 1.637 1.00 0.00 C ATOM 535 O PHE A 38 0.611 3.485 2.365 1.00 0.00 O ATOM 536 CB PHE A 38 -2.703 3.216 1.822 1.00 0.00 C ATOM 537 CG PHE A 38 -3.118 4.681 1.678 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.757 5.099 0.552 1.00 0.00 C ATOM 539 CD2 PHE A 38 -2.848 5.566 2.675 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.143 6.459 0.418 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.234 6.926 2.541 1.00 0.00 C ATOM 542 CZ PHE A 38 -3.873 7.344 1.415 1.00 0.00 C ATOM 0 H PHE A 38 -0.984 1.360 2.543 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.429 2.953 0.066 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.483 2.585 1.396 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.638 2.970 2.882 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.971 4.396 -0.240 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.340 5.234 3.569 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.651 6.791 -0.476 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.020 7.629 3.333 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.166 8.378 1.313 1.00 0.00 H new ATOM 552 N ASP A 39 -0.461 5.109 1.213 1.00 0.00 N ATOM 553 CA ASP A 39 0.476 6.152 1.594 1.00 0.00 C ATOM 554 C ASP A 39 0.032 7.481 0.978 1.00 0.00 C ATOM 555 O ASP A 39 -0.482 7.510 -0.139 1.00 0.00 O ATOM 556 CB ASP A 39 1.884 5.842 1.084 1.00 0.00 C ATOM 557 CG ASP A 39 2.934 6.913 1.388 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.239 7.083 2.588 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.406 7.538 0.414 1.00 0.00 O ATOM 0 H ASP A 39 -1.222 5.419 0.609 1.00 0.00 H new ATOM 0 HA ASP A 39 0.492 6.209 2.682 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.212 4.899 1.521 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.839 5.695 0.005 1.00 0.00 H new ATOM 564 N SER A 40 0.247 8.548 1.734 1.00 0.00 N ATOM 565 CA SER A 40 -0.124 9.876 1.276 1.00 0.00 C ATOM 566 C SER A 40 0.996 10.870 1.588 1.00 0.00 C ATOM 567 O SER A 40 0.790 12.081 1.534 1.00 0.00 O ATOM 568 CB SER A 40 -1.435 10.334 1.920 1.00 0.00 C ATOM 569 OG SER A 40 -1.311 10.489 3.331 1.00 0.00 O ATOM 0 H SER A 40 0.673 8.520 2.660 1.00 0.00 H new ATOM 0 HA SER A 40 -0.274 9.836 0.197 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.745 11.280 1.477 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.219 9.608 1.702 1.00 0.00 H new ATOM 0 HG SER A 40 -2.168 10.784 3.704 1.00 0.00 H new ATOM 575 N ARG A 41 2.159 10.320 1.909 1.00 0.00 N ATOM 576 CA ARG A 41 3.312 11.144 2.230 1.00 0.00 C ATOM 577 C ARG A 41 3.653 12.062 1.054 1.00 0.00 C ATOM 578 O ARG A 41 3.965 13.235 1.249 1.00 0.00 O ATOM 579 CB ARG A 41 4.530 10.279 2.563 1.00 0.00 C ATOM 580 CG ARG A 41 5.365 10.915 3.676 1.00 0.00 C ATOM 581 CD ARG A 41 6.197 9.859 4.408 1.00 0.00 C ATOM 582 NE ARG A 41 6.434 10.282 5.806 1.00 0.00 N ATOM 583 CZ ARG A 41 7.397 11.134 6.181 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.220 11.661 5.263 1.00 0.00 N ATOM 585 NH2 ARG A 41 7.538 11.461 7.473 1.00 0.00 N ATOM 0 H ARG A 41 2.327 9.315 1.953 1.00 0.00 H new ATOM 0 HA ARG A 41 3.058 11.746 3.102 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.202 9.286 2.871 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.144 10.150 1.671 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.024 11.674 3.253 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.709 11.421 4.384 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.678 8.900 4.392 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.149 9.715 3.896 1.00 0.00 H new ATOM 0 HE ARG A 41 5.825 9.900 6.530 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.113 11.413 4.279 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.953 12.310 5.548 1.00 0.00 H new ATOM 0 HH21 ARG A 41 6.912 11.061 8.172 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.272 12.110 7.758 1.00 0.00 H new ATOM 599 N ILE A 42 3.582 11.492 -0.140 1.00 0.00 N ATOM 600 CA ILE A 42 3.879 12.245 -1.347 1.00 0.00 C ATOM 601 C ILE A 42 3.094 11.651 -2.519 1.00 0.00 C ATOM 602 O ILE A 42 3.038 10.433 -2.680 1.00 0.00 O ATOM 603 CB ILE A 42 5.389 12.302 -1.584 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.095 11.122 -0.912 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.965 13.646 -1.135 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.590 9.790 -1.470 1.00 0.00 C ATOM 0 H ILE A 42 3.323 10.518 -0.297 1.00 0.00 H new ATOM 0 HA ILE A 42 3.557 13.281 -1.240 1.00 0.00 H new ATOM 0 HB ILE A 42 5.569 12.217 -2.656 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.171 11.201 -1.068 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.925 11.157 0.164 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.040 13.659 -1.315 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.493 14.451 -1.698 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.773 13.787 -0.071 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.108 8.968 -0.975 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.518 9.703 -1.291 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.783 9.748 -2.542 1.00 0.00 H new ATOM 618 N PRO A 43 2.491 12.564 -3.327 1.00 0.00 N ATOM 619 CA PRO A 43 1.712 12.144 -4.479 1.00 0.00 C ATOM 620 C PRO A 43 2.623 11.684 -5.619 1.00 0.00 C ATOM 621 O PRO A 43 2.294 10.743 -6.340 1.00 0.00 O ATOM 622 CB PRO A 43 0.867 13.353 -4.845 1.00 0.00 C ATOM 623 CG PRO A 43 1.537 14.546 -4.182 1.00 0.00 C ATOM 624 CD PRO A 43 2.535 14.014 -3.166 1.00 0.00 C ATOM 0 HA PRO A 43 1.079 11.282 -4.267 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.819 13.483 -5.926 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.158 13.235 -4.492 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.041 15.163 -4.926 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.795 15.178 -3.694 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.536 14.403 -3.353 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.263 14.308 -2.152 1.00 0.00 H new ATOM 632 N GLY A 44 3.749 12.370 -5.747 1.00 0.00 N ATOM 633 CA GLY A 44 4.710 12.044 -6.787 1.00 0.00 C ATOM 634 C GLY A 44 4.835 10.529 -6.963 1.00 0.00 C ATOM 635 O GLY A 44 4.941 10.038 -8.086 1.00 0.00 O ATOM 0 H GLY A 44 4.018 13.150 -5.148 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.401 12.499 -7.728 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.683 12.466 -6.534 1.00 0.00 H new ATOM 639 N VAL A 45 4.817 9.831 -5.837 1.00 0.00 N ATOM 640 CA VAL A 45 4.926 8.382 -5.853 1.00 0.00 C ATOM 641 C VAL A 45 3.525 7.769 -5.816 1.00 0.00 C ATOM 642 O VAL A 45 2.539 8.476 -5.617 1.00 0.00 O ATOM 643 CB VAL A 45 5.815 7.912 -4.700 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.925 8.926 -4.415 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.986 7.639 -3.444 1.00 0.00 C ATOM 0 H VAL A 45 4.729 10.242 -4.908 1.00 0.00 H new ATOM 0 HA VAL A 45 5.404 8.045 -6.773 1.00 0.00 H new ATOM 0 HB VAL A 45 6.286 6.976 -5.000 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.542 8.568 -3.591 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.543 9.049 -5.305 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.482 9.885 -4.146 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.642 7.306 -2.640 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.474 8.552 -3.140 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.250 6.864 -3.655 1.00 0.00 H new ATOM 655 N PRO A 46 3.481 6.424 -6.016 1.00 0.00 N ATOM 656 CA PRO A 46 2.217 5.707 -6.008 1.00 0.00 C ATOM 657 C PRO A 46 1.687 5.547 -4.581 1.00 0.00 C ATOM 658 O PRO A 46 2.011 4.575 -3.901 1.00 0.00 O ATOM 659 CB PRO A 46 2.514 4.379 -6.684 1.00 0.00 C ATOM 660 CG PRO A 46 4.024 4.211 -6.628 1.00 0.00 C ATOM 661 CD PRO A 46 4.629 5.554 -6.255 1.00 0.00 C ATOM 0 HA PRO A 46 1.427 6.240 -6.537 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.011 3.559 -6.172 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.159 4.377 -7.715 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.297 3.453 -5.894 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.407 3.874 -7.592 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.256 5.473 -5.367 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.259 5.941 -7.056 1.00 0.00 H new ATOM 669 N TRP A 47 0.881 6.516 -4.172 1.00 0.00 N ATOM 670 CA TRP A 47 0.303 6.494 -2.839 1.00 0.00 C ATOM 671 C TRP A 47 0.096 5.032 -2.436 1.00 0.00 C ATOM 672 O TRP A 47 0.587 4.595 -1.397 1.00 0.00 O ATOM 673 CB TRP A 47 -0.986 7.317 -2.787 1.00 0.00 C ATOM 674 CG TRP A 47 -0.770 8.791 -2.438 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.306 9.549 -2.689 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.701 9.659 -1.759 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.137 10.837 -2.224 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.123 10.906 -1.641 1.00 0.00 C ATOM 679 CE3 TRP A 47 -2.991 9.399 -1.262 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.760 11.992 -1.028 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.614 10.495 -0.652 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.045 11.757 -0.525 1.00 0.00 C ATOM 0 H TRP A 47 0.615 7.321 -4.740 1.00 0.00 H new ATOM 0 HA TRP A 47 0.976 6.961 -2.120 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.485 7.253 -3.754 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.658 6.875 -2.051 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.194 9.196 -3.192 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.812 11.598 -2.295 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.463 8.431 -1.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.285 12.959 -0.948 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.607 10.349 -0.252 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.592 12.552 -0.041 1.00 0.00 H new ATOM 693 N CYS A 48 -0.632 4.317 -3.281 1.00 0.00 N ATOM 694 CA CYS A 48 -0.910 2.914 -3.027 1.00 0.00 C ATOM 695 C CYS A 48 0.162 2.077 -3.729 1.00 0.00 C ATOM 696 O CYS A 48 0.232 2.055 -4.956 1.00 0.00 O ATOM 697 CB CYS A 48 -2.320 2.526 -3.475 1.00 0.00 C ATOM 698 SG CYS A 48 -3.007 1.043 -2.652 1.00 0.00 S ATOM 0 H CYS A 48 -1.038 4.683 -4.142 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.875 2.723 -1.954 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.988 3.368 -3.293 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.310 2.355 -4.551 1.00 0.00 H new ATOM 703 N PHE A 49 0.970 1.409 -2.919 1.00 0.00 N ATOM 704 CA PHE A 49 2.035 0.572 -3.446 1.00 0.00 C ATOM 705 C PHE A 49 2.063 -0.787 -2.745 1.00 0.00 C ATOM 706 O PHE A 49 1.475 -0.951 -1.677 1.00 0.00 O ATOM 707 CB PHE A 49 3.352 1.301 -3.174 1.00 0.00 C ATOM 708 CG PHE A 49 3.469 1.868 -1.758 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.599 1.027 -0.697 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.442 3.214 -1.560 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.707 1.554 0.617 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.550 3.740 -0.246 1.00 0.00 C ATOM 713 CZ PHE A 49 3.680 2.899 0.815 1.00 0.00 C ATOM 0 H PHE A 49 0.909 1.430 -1.901 1.00 0.00 H new ATOM 0 HA PHE A 49 1.879 0.397 -4.511 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.179 0.613 -3.348 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.459 2.116 -3.890 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.620 -0.041 -0.854 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.338 3.882 -2.402 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.811 0.886 1.460 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.529 4.808 -0.089 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.762 3.299 1.815 1.00 0.00 H new ATOM 723 N LYS A 50 2.753 -1.727 -3.373 1.00 0.00 N ATOM 724 CA LYS A 50 2.866 -3.067 -2.823 1.00 0.00 C ATOM 725 C LYS A 50 3.570 -2.999 -1.466 1.00 0.00 C ATOM 726 O LYS A 50 4.218 -2.003 -1.149 1.00 0.00 O ATOM 727 CB LYS A 50 3.548 -4.002 -3.823 1.00 0.00 C ATOM 728 CG LYS A 50 2.584 -4.410 -4.939 1.00 0.00 C ATOM 729 CD LYS A 50 2.663 -5.913 -5.211 1.00 0.00 C ATOM 730 CE LYS A 50 2.886 -6.191 -6.699 1.00 0.00 C ATOM 731 NZ LYS A 50 1.914 -7.194 -7.190 1.00 0.00 N ATOM 0 H LYS A 50 3.240 -1.587 -4.258 1.00 0.00 H new ATOM 0 HA LYS A 50 1.877 -3.491 -2.649 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.419 -3.507 -4.253 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.909 -4.891 -3.307 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.565 -4.141 -4.661 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.822 -3.859 -5.849 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.476 -6.349 -4.630 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.742 -6.395 -4.882 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.782 -5.267 -7.267 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.902 -6.552 -6.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.079 -7.371 -8.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.032 -8.081 -6.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.947 -6.836 -7.055 1.00 0.00 H new ATOM 745 N PRO A 51 3.414 -4.099 -0.682 1.00 0.00 N ATOM 746 CA PRO A 51 4.027 -4.173 0.633 1.00 0.00 C ATOM 747 C PRO A 51 5.533 -4.422 0.523 1.00 0.00 C ATOM 748 O PRO A 51 5.960 -5.423 -0.051 1.00 0.00 O ATOM 749 CB PRO A 51 3.291 -5.294 1.348 1.00 0.00 C ATOM 750 CG PRO A 51 2.616 -6.111 0.258 1.00 0.00 C ATOM 751 CD PRO A 51 2.653 -5.297 -1.025 1.00 0.00 C ATOM 0 HA PRO A 51 3.942 -3.240 1.190 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.982 -5.908 1.926 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.557 -4.895 2.048 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.129 -7.063 0.121 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.587 -6.341 0.535 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.131 -5.852 -1.832 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.648 -5.044 -1.363 1.00 0.00 H new ATOM 759 N LEU A 52 6.296 -3.495 1.083 1.00 0.00 N ATOM 760 CA LEU A 52 7.745 -3.601 1.054 1.00 0.00 C ATOM 761 C LEU A 52 8.148 -5.068 1.217 1.00 0.00 C ATOM 762 O LEU A 52 7.621 -5.768 2.080 1.00 0.00 O ATOM 763 CB LEU A 52 8.371 -2.672 2.097 1.00 0.00 C ATOM 764 CG LEU A 52 9.819 -2.979 2.485 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.449 -1.799 3.227 1.00 0.00 C ATOM 766 CD2 LEU A 52 9.907 -4.276 3.292 1.00 0.00 C ATOM 0 H LEU A 52 5.938 -2.667 1.559 1.00 0.00 H new ATOM 0 HA LEU A 52 8.132 -3.269 0.091 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.326 -1.651 1.719 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.759 -2.706 2.998 1.00 0.00 H new ATOM 0 HG LEU A 52 10.393 -3.129 1.571 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.478 -2.043 3.491 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.438 -0.918 2.585 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.880 -1.594 4.134 1.00 0.00 H new ATOM 0 HD21 LEU A 52 10.947 -4.471 3.555 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.315 -4.179 4.202 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.523 -5.103 2.695 1.00 0.00 H new ATOM 778 N GLN A 53 9.079 -5.490 0.374 1.00 0.00 N ATOM 779 CA GLN A 53 9.558 -6.861 0.413 1.00 0.00 C ATOM 780 C GLN A 53 10.237 -7.148 1.754 1.00 0.00 C ATOM 781 O GLN A 53 11.463 -7.208 1.833 1.00 0.00 O ATOM 782 CB GLN A 53 10.507 -7.144 -0.753 1.00 0.00 C ATOM 783 CG GLN A 53 11.636 -6.113 -0.804 1.00 0.00 C ATOM 784 CD GLN A 53 11.353 -5.041 -1.858 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.951 -5.323 -2.975 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.585 -3.799 -1.443 1.00 0.00 N ATOM 0 H GLN A 53 9.514 -4.906 -0.340 1.00 0.00 H new ATOM 0 HA GLN A 53 8.701 -7.527 0.311 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.928 -8.144 -0.650 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.952 -7.127 -1.691 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.750 -5.645 0.174 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.578 -6.611 -1.031 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.921 -3.633 -0.494 1.00 0.00 H new ATOM 0 HE22 GLN A 53 11.427 -3.013 -2.073 1.00 0.00 H new ATOM 795 N GLU A 54 9.410 -7.317 2.775 1.00 0.00 N ATOM 796 CA GLU A 54 9.915 -7.596 4.109 1.00 0.00 C ATOM 797 C GLU A 54 10.881 -8.782 4.074 1.00 0.00 C ATOM 798 O GLU A 54 10.454 -9.932 3.978 1.00 0.00 O ATOM 799 CB GLU A 54 8.767 -7.852 5.088 1.00 0.00 C ATOM 800 CG GLU A 54 8.004 -9.125 4.716 1.00 0.00 C ATOM 801 CD GLU A 54 8.254 -10.233 5.741 1.00 0.00 C ATOM 802 OE1 GLU A 54 9.360 -10.229 6.323 1.00 0.00 O ATOM 803 OE2 GLU A 54 7.333 -11.060 5.920 1.00 0.00 O ATOM 0 H GLU A 54 8.394 -7.266 2.706 1.00 0.00 H new ATOM 0 HA GLU A 54 10.460 -6.720 4.460 1.00 0.00 H new ATOM 0 HB2 GLU A 54 9.161 -7.942 6.100 1.00 0.00 H new ATOM 0 HB3 GLU A 54 8.086 -7.001 5.086 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.937 -8.910 4.660 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.313 -9.463 3.727 1.00 0.00 H new ATOM 810 N ALA A 55 12.164 -8.463 4.153 1.00 0.00 N ATOM 811 CA ALA A 55 13.193 -9.488 4.132 1.00 0.00 C ATOM 812 C ALA A 55 14.185 -9.232 5.268 1.00 0.00 C ATOM 813 O ALA A 55 14.756 -8.147 5.367 1.00 0.00 O ATOM 814 CB ALA A 55 13.870 -9.503 2.760 1.00 0.00 C ATOM 0 H ALA A 55 12.515 -7.508 4.232 1.00 0.00 H new ATOM 0 HA ALA A 55 12.756 -10.474 4.291 1.00 0.00 H new ATOM 0 HB1 ALA A 55 14.642 -10.272 2.744 1.00 0.00 H new ATOM 0 HB2 ALA A 55 13.128 -9.717 1.991 1.00 0.00 H new ATOM 0 HB3 ALA A 55 14.322 -8.530 2.567 1.00 0.00 H new ATOM 820 N GLU A 56 14.360 -10.251 6.098 1.00 0.00 N ATOM 821 CA GLU A 56 15.273 -10.150 7.224 1.00 0.00 C ATOM 822 C GLU A 56 15.146 -8.778 7.890 1.00 0.00 C ATOM 823 O GLU A 56 14.186 -8.050 7.641 1.00 0.00 O ATOM 824 CB GLU A 56 16.715 -10.416 6.786 1.00 0.00 C ATOM 825 CG GLU A 56 17.435 -9.109 6.449 1.00 0.00 C ATOM 826 CD GLU A 56 18.442 -9.314 5.315 1.00 0.00 C ATOM 827 OE1 GLU A 56 19.589 -9.691 5.636 1.00 0.00 O ATOM 828 OE2 GLU A 56 18.040 -9.089 4.153 1.00 0.00 O ATOM 0 H GLU A 56 13.885 -11.150 6.013 1.00 0.00 H new ATOM 0 HA GLU A 56 15.003 -10.913 7.955 1.00 0.00 H new ATOM 0 HB2 GLU A 56 17.250 -10.936 7.581 1.00 0.00 H new ATOM 0 HB3 GLU A 56 16.719 -11.073 5.916 1.00 0.00 H new ATOM 0 HG2 GLU A 56 16.706 -8.352 6.160 1.00 0.00 H new ATOM 0 HG3 GLU A 56 17.950 -8.735 7.334 1.00 0.00 H new ATOM 835 N CYS A 57 16.128 -8.467 8.722 1.00 0.00 N ATOM 836 CA CYS A 57 16.139 -7.195 9.425 1.00 0.00 C ATOM 837 C CYS A 57 14.927 -7.153 10.359 1.00 0.00 C ATOM 838 O CYS A 57 13.843 -7.608 9.996 1.00 0.00 O ATOM 839 CB CYS A 57 16.153 -6.012 8.455 1.00 0.00 C ATOM 840 SG CYS A 57 17.735 -5.767 7.568 1.00 0.00 S ATOM 0 H CYS A 57 16.922 -9.074 8.926 1.00 0.00 H new ATOM 0 HA CYS A 57 17.053 -7.109 10.012 1.00 0.00 H new ATOM 0 HB2 CYS A 57 15.359 -6.152 7.721 1.00 0.00 H new ATOM 0 HB3 CYS A 57 15.918 -5.103 9.009 1.00 0.00 H new ATOM 0 HG CYS A 57 17.633 -4.742 6.774 1.00 0.00 H new ATOM 845 N THR A 58 15.152 -6.602 11.543 1.00 0.00 N ATOM 846 CA THR A 58 14.092 -6.494 12.531 1.00 0.00 C ATOM 847 C THR A 58 14.174 -5.150 13.257 1.00 0.00 C ATOM 848 O THR A 58 13.189 -4.418 13.329 1.00 0.00 O ATOM 849 CB THR A 58 14.195 -7.699 13.469 1.00 0.00 C ATOM 850 OG1 THR A 58 15.554 -7.689 13.897 1.00 0.00 O ATOM 851 CG2 THR A 58 14.047 -9.031 12.730 1.00 0.00 C ATOM 0 H THR A 58 16.052 -6.226 11.840 1.00 0.00 H new ATOM 0 HA THR A 58 13.109 -6.514 12.060 1.00 0.00 H new ATOM 0 HB THR A 58 13.429 -7.625 14.241 1.00 0.00 H new ATOM 0 HG1 THR A 58 15.709 -8.437 14.511 1.00 0.00 H new ATOM 0 HG21 THR A 58 14.128 -9.853 13.442 1.00 0.00 H new ATOM 0 HG22 THR A 58 13.074 -9.069 12.240 1.00 0.00 H new ATOM 0 HG23 THR A 58 14.834 -9.121 11.981 1.00 0.00 H new ATOM 859 N PHE A 59 15.360 -4.867 13.777 1.00 0.00 N ATOM 860 CA PHE A 59 15.584 -3.624 14.495 1.00 0.00 C ATOM 861 C PHE A 59 16.877 -2.948 14.032 1.00 0.00 C ATOM 862 O PHE A 59 17.347 -3.195 12.923 1.00 0.00 O ATOM 863 CB PHE A 59 15.711 -3.980 15.978 1.00 0.00 C ATOM 864 CG PHE A 59 16.440 -2.924 16.811 1.00 0.00 C ATOM 865 CD1 PHE A 59 15.781 -1.806 17.219 1.00 0.00 C ATOM 866 CD2 PHE A 59 17.746 -3.102 17.144 1.00 0.00 C ATOM 867 CE1 PHE A 59 16.456 -0.826 17.993 1.00 0.00 C ATOM 868 CE2 PHE A 59 18.422 -2.122 17.918 1.00 0.00 C ATOM 869 CZ PHE A 59 17.763 -1.004 18.326 1.00 0.00 C ATOM 0 H PHE A 59 16.175 -5.477 13.715 1.00 0.00 H new ATOM 0 HA PHE A 59 14.760 -2.935 14.311 1.00 0.00 H new ATOM 0 HB2 PHE A 59 14.714 -4.130 16.392 1.00 0.00 H new ATOM 0 HB3 PHE A 59 16.240 -4.929 16.069 1.00 0.00 H new ATOM 0 HD1 PHE A 59 14.744 -1.664 16.954 1.00 0.00 H new ATOM 0 HD2 PHE A 59 18.270 -3.989 16.820 1.00 0.00 H new ATOM 0 HE1 PHE A 59 15.932 0.061 18.317 1.00 0.00 H new ATOM 0 HE2 PHE A 59 19.459 -2.264 18.183 1.00 0.00 H new ATOM 0 HZ PHE A 59 18.277 -0.258 18.914 1.00 0.00 H new TER 879 PHE A 59