USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 257 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -2.33 K(o=-2.3,f=-7.2!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.717 X(o=-0.72,f=-0.43) USER MOD Single : A 14 THR OG1 : rot -52:sc= 0.0944 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -2.87! C(o=-2.9!,f=-4.3!) USER MOD Single : A 28 ASN : amide:sc= 0.471 K(o=0.47,f=-14!) USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 32 HIS : no HD1:sc= -0.25 X(o=-0.25,f=-0.44) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.290 -15.373 4.264 1.00 0.00 N ATOM 2 CA GLY A 1 -1.156 -15.063 4.093 1.00 0.00 C ATOM 3 C GLY A 1 -1.523 -13.696 4.634 1.00 0.00 C ATOM 4 O GLY A 1 -2.445 -13.567 5.441 1.00 0.00 O ATOM 0 H1 GLY A 1 0.490 -16.318 3.879 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.859 -14.665 3.758 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.532 -15.353 5.275 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.412 -15.112 3.035 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.750 -15.823 4.601 1.00 0.00 H new ATOM 10 N SER A 2 -0.802 -12.671 4.189 1.00 0.00 N ATOM 11 CA SER A 2 -1.058 -11.305 4.635 1.00 0.00 C ATOM 12 C SER A 2 -0.775 -10.305 3.520 1.00 0.00 C ATOM 13 O SER A 2 0.203 -10.440 2.783 1.00 0.00 O ATOM 14 CB SER A 2 -0.201 -10.977 5.859 1.00 0.00 C ATOM 15 OG SER A 2 -0.555 -9.719 6.406 1.00 0.00 O ATOM 0 H SER A 2 -0.037 -12.760 3.521 1.00 0.00 H new ATOM 0 HA SER A 2 -2.111 -11.230 4.906 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.326 -11.754 6.614 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.852 -10.972 5.579 1.00 0.00 H new ATOM 0 HG SER A 2 0.006 -9.533 7.188 1.00 0.00 H new ATOM 21 N CYS A 3 -1.637 -9.301 3.401 1.00 0.00 N ATOM 22 CA CYS A 3 -1.482 -8.274 2.379 1.00 0.00 C ATOM 23 C CYS A 3 -2.111 -6.963 2.833 1.00 0.00 C ATOM 24 O CYS A 3 -2.843 -6.923 3.823 1.00 0.00 O ATOM 25 CB CYS A 3 -2.118 -8.730 1.062 1.00 0.00 C ATOM 26 SG CYS A 3 -3.895 -9.123 1.183 1.00 0.00 S ATOM 0 H CYS A 3 -2.452 -9.177 4.002 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.416 -8.112 2.220 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.981 -7.947 0.316 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.587 -9.611 0.701 1.00 0.00 H new ATOM 31 N VAL A 4 -1.825 -5.894 2.102 1.00 0.00 N ATOM 32 CA VAL A 4 -2.362 -4.583 2.419 1.00 0.00 C ATOM 33 C VAL A 4 -3.708 -4.368 1.720 1.00 0.00 C ATOM 34 O VAL A 4 -3.824 -4.604 0.522 1.00 0.00 O ATOM 35 CB VAL A 4 -1.376 -3.482 1.988 1.00 0.00 C ATOM 36 CG1 VAL A 4 -1.936 -2.098 2.277 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.038 -3.680 2.680 1.00 0.00 C ATOM 0 H VAL A 4 -1.220 -5.913 1.281 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.511 -4.529 3.497 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.227 -3.557 0.911 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.217 -1.342 1.962 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.869 -1.962 1.731 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.123 -1.997 3.346 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.652 -2.896 2.368 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.177 -3.633 3.760 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.372 -4.653 2.409 1.00 0.00 H new ATOM 47 N PRO A 5 -4.747 -3.907 2.442 1.00 0.00 N ATOM 48 CA PRO A 5 -6.059 -3.673 1.838 1.00 0.00 C ATOM 49 C PRO A 5 -6.020 -2.536 0.822 1.00 0.00 C ATOM 50 O PRO A 5 -5.417 -1.483 1.065 1.00 0.00 O ATOM 51 CB PRO A 5 -6.962 -3.303 3.024 1.00 0.00 C ATOM 52 CG PRO A 5 -6.188 -3.664 4.248 1.00 0.00 C ATOM 53 CD PRO A 5 -4.738 -3.569 3.874 1.00 0.00 C ATOM 0 HA PRO A 5 -6.412 -4.546 1.290 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.206 -2.241 3.014 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.906 -3.847 2.983 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.423 -2.987 5.070 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.438 -4.671 4.583 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.339 -2.570 4.051 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.126 -4.263 4.449 1.00 0.00 H new ATOM 61 N VAL A 6 -6.675 -2.740 -0.316 1.00 0.00 N ATOM 62 CA VAL A 6 -6.717 -1.729 -1.353 1.00 0.00 C ATOM 63 C VAL A 6 -7.325 -0.452 -0.806 1.00 0.00 C ATOM 64 O VAL A 6 -8.143 -0.486 0.112 1.00 0.00 O ATOM 65 CB VAL A 6 -7.505 -2.220 -2.582 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.586 -1.143 -3.653 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.854 -3.473 -3.138 1.00 0.00 C ATOM 0 H VAL A 6 -7.182 -3.597 -0.539 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.695 -1.527 -1.675 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.523 -2.451 -2.269 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.148 -1.521 -4.507 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.088 -0.264 -3.248 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.580 -0.871 -3.972 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.413 -3.818 -4.007 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.828 -3.250 -3.431 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.852 -4.251 -2.375 1.00 0.00 H new ATOM 77 N ASP A 7 -6.885 0.674 -1.350 1.00 0.00 N ATOM 78 CA ASP A 7 -7.334 1.980 -0.909 1.00 0.00 C ATOM 79 C ASP A 7 -6.711 2.344 0.441 1.00 0.00 C ATOM 80 O ASP A 7 -7.036 3.384 1.013 1.00 0.00 O ATOM 81 CB ASP A 7 -8.861 2.039 -0.827 1.00 0.00 C ATOM 82 CG ASP A 7 -9.527 1.527 -2.088 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.399 2.189 -3.139 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.179 0.463 -2.026 1.00 0.00 O ATOM 0 H ASP A 7 -6.206 0.704 -2.110 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.005 2.711 -1.648 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.200 1.449 0.025 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.173 3.068 -0.646 1.00 0.00 H new ATOM 89 N GLN A 8 -5.798 1.497 0.949 1.00 0.00 N ATOM 90 CA GLN A 8 -5.143 1.772 2.216 1.00 0.00 C ATOM 91 C GLN A 8 -3.651 2.012 2.001 1.00 0.00 C ATOM 92 O GLN A 8 -3.081 1.547 1.014 1.00 0.00 O ATOM 93 CB GLN A 8 -5.351 0.620 3.201 1.00 0.00 C ATOM 94 CG GLN A 8 -6.802 0.196 3.345 1.00 0.00 C ATOM 95 CD GLN A 8 -7.700 1.329 3.799 1.00 0.00 C ATOM 96 OE1 GLN A 8 -7.741 2.392 3.180 1.00 0.00 O ATOM 97 NE2 GLN A 8 -8.427 1.109 4.889 1.00 0.00 N ATOM 0 H GLN A 8 -5.507 0.629 0.499 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.590 2.671 2.639 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.762 -0.237 2.874 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.969 0.915 4.178 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.161 -0.186 2.389 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.868 -0.623 4.061 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -8.363 0.213 5.372 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.049 1.836 5.242 1.00 0.00 H new ATOM 106 N PRO A 9 -2.993 2.752 2.912 1.00 0.00 N ATOM 107 CA PRO A 9 -1.566 3.050 2.787 1.00 0.00 C ATOM 108 C PRO A 9 -0.683 1.818 2.909 1.00 0.00 C ATOM 109 O PRO A 9 -0.937 0.927 3.719 1.00 0.00 O ATOM 110 CB PRO A 9 -1.284 4.017 3.935 1.00 0.00 C ATOM 111 CG PRO A 9 -2.386 3.798 4.914 1.00 0.00 C ATOM 112 CD PRO A 9 -3.583 3.368 4.117 1.00 0.00 C ATOM 0 HA PRO A 9 -1.341 3.459 1.802 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.312 3.819 4.386 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.268 5.049 3.585 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.111 3.036 5.644 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.598 4.711 5.471 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.199 2.659 4.670 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.221 4.214 3.863 1.00 0.00 H new ATOM 120 N CYS A 10 0.365 1.792 2.098 1.00 0.00 N ATOM 121 CA CYS A 10 1.318 0.691 2.098 1.00 0.00 C ATOM 122 C CYS A 10 2.744 1.220 2.190 1.00 0.00 C ATOM 123 O CYS A 10 2.966 2.427 2.288 1.00 0.00 O ATOM 124 CB CYS A 10 1.158 -0.155 0.834 1.00 0.00 C ATOM 125 SG CYS A 10 1.035 0.817 -0.702 1.00 0.00 S ATOM 0 H CYS A 10 0.578 2.529 1.425 1.00 0.00 H new ATOM 0 HA CYS A 10 1.117 0.066 2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.007 -0.834 0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.265 -0.772 0.933 1.00 0.00 H new ATOM 130 N SER A 11 3.706 0.308 2.157 1.00 0.00 N ATOM 131 CA SER A 11 5.116 0.676 2.233 1.00 0.00 C ATOM 132 C SER A 11 5.950 -0.173 1.279 1.00 0.00 C ATOM 133 O SER A 11 5.522 -1.245 0.850 1.00 0.00 O ATOM 134 CB SER A 11 5.632 0.513 3.663 1.00 0.00 C ATOM 135 OG SER A 11 6.567 1.527 3.987 1.00 0.00 O ATOM 0 H SER A 11 3.537 -0.695 2.078 1.00 0.00 H new ATOM 0 HA SER A 11 5.210 1.721 1.939 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.796 0.549 4.361 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.099 -0.466 3.775 1.00 0.00 H new ATOM 0 HG SER A 11 6.880 1.401 4.907 1.00 0.00 H new ATOM 141 N LEU A 12 7.142 0.313 0.950 1.00 0.00 N ATOM 142 CA LEU A 12 8.036 -0.402 0.044 1.00 0.00 C ATOM 143 C LEU A 12 8.755 -1.556 0.748 1.00 0.00 C ATOM 144 O LEU A 12 9.312 -2.436 0.092 1.00 0.00 O ATOM 145 CB LEU A 12 9.062 0.555 -0.575 1.00 0.00 C ATOM 146 CG LEU A 12 9.693 1.569 0.384 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.279 0.874 1.603 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.763 2.374 -0.334 1.00 0.00 C ATOM 0 H LEU A 12 7.512 1.198 1.296 1.00 0.00 H new ATOM 0 HA LEU A 12 7.419 -0.824 -0.749 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.860 -0.038 -1.023 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.578 1.102 -1.385 1.00 0.00 H new ATOM 0 HG LEU A 12 8.912 2.248 0.726 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.721 1.616 2.268 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.490 0.338 2.131 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.047 0.169 1.286 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.204 3.091 0.358 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.538 1.702 -0.703 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.316 2.907 -1.173 1.00 0.00 H new ATOM 160 N ASN A 13 8.745 -1.552 2.082 1.00 0.00 N ATOM 161 CA ASN A 13 9.401 -2.602 2.852 1.00 0.00 C ATOM 162 C ASN A 13 8.388 -3.513 3.551 1.00 0.00 C ATOM 163 O ASN A 13 8.764 -4.328 4.394 1.00 0.00 O ATOM 164 CB ASN A 13 10.341 -1.984 3.888 1.00 0.00 C ATOM 165 CG ASN A 13 11.698 -1.639 3.306 1.00 0.00 C ATOM 166 OD1 ASN A 13 12.316 -2.449 2.616 1.00 0.00 O ATOM 167 ND2 ASN A 13 12.169 -0.428 3.582 1.00 0.00 N ATOM 0 H ASN A 13 8.291 -0.835 2.647 1.00 0.00 H new ATOM 0 HA ASN A 13 9.974 -3.212 2.154 1.00 0.00 H new ATOM 0 HB2 ASN A 13 9.884 -1.083 4.297 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.471 -2.680 4.717 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.077 -0.138 3.217 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.623 0.212 4.159 1.00 0.00 H new ATOM 174 N THR A 14 7.107 -3.379 3.205 1.00 0.00 N ATOM 175 CA THR A 14 6.066 -4.198 3.815 1.00 0.00 C ATOM 176 C THR A 14 5.497 -5.194 2.810 1.00 0.00 C ATOM 177 O THR A 14 5.984 -5.307 1.685 1.00 0.00 O ATOM 178 CB THR A 14 4.947 -3.312 4.362 1.00 0.00 C ATOM 179 OG1 THR A 14 4.279 -2.638 3.310 1.00 0.00 O ATOM 180 CG2 THR A 14 5.436 -2.266 5.340 1.00 0.00 C ATOM 0 H THR A 14 6.769 -2.714 2.509 1.00 0.00 H new ATOM 0 HA THR A 14 6.513 -4.756 4.637 1.00 0.00 H new ATOM 0 HB THR A 14 4.273 -3.990 4.886 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.936 -2.174 2.749 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.592 -1.672 5.690 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.911 -2.756 6.190 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.158 -1.615 4.846 1.00 0.00 H new ATOM 188 N GLN A 15 4.464 -5.917 3.227 1.00 0.00 N ATOM 189 CA GLN A 15 3.822 -6.907 2.375 1.00 0.00 C ATOM 190 C GLN A 15 3.075 -6.237 1.220 1.00 0.00 C ATOM 191 O GLN A 15 2.699 -5.068 1.315 1.00 0.00 O ATOM 192 CB GLN A 15 2.851 -7.749 3.203 1.00 0.00 C ATOM 193 CG GLN A 15 3.524 -8.532 4.318 1.00 0.00 C ATOM 194 CD GLN A 15 4.303 -9.726 3.803 1.00 0.00 C ATOM 195 OE1 GLN A 15 3.795 -10.521 3.011 1.00 0.00 O ATOM 196 NE2 GLN A 15 5.546 -9.860 4.251 1.00 0.00 N ATOM 0 H GLN A 15 4.052 -5.834 4.156 1.00 0.00 H new ATOM 0 HA GLN A 15 4.595 -7.550 1.953 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.094 -7.095 3.635 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.333 -8.445 2.543 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.197 -7.872 4.865 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.768 -8.874 5.025 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.928 -9.178 4.907 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.119 -10.645 3.939 1.00 0.00 H new ATOM 205 N PRO A 16 2.843 -6.966 0.106 1.00 0.00 N ATOM 206 CA PRO A 16 2.131 -6.418 -1.053 1.00 0.00 C ATOM 207 C PRO A 16 0.687 -6.062 -0.720 1.00 0.00 C ATOM 208 O PRO A 16 0.259 -6.183 0.427 1.00 0.00 O ATOM 209 CB PRO A 16 2.179 -7.552 -2.083 1.00 0.00 C ATOM 210 CG PRO A 16 2.405 -8.788 -1.282 1.00 0.00 C ATOM 211 CD PRO A 16 3.244 -8.370 -0.109 1.00 0.00 C ATOM 0 HA PRO A 16 2.584 -5.492 -1.407 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.249 -7.612 -2.648 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.981 -7.397 -2.805 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.459 -9.218 -0.952 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.913 -9.550 -1.874 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.045 -8.985 0.769 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.309 -8.457 -0.324 1.00 0.00 H new ATOM 219 N CYS A 17 -0.059 -5.622 -1.726 1.00 0.00 N ATOM 220 CA CYS A 17 -1.454 -5.248 -1.530 1.00 0.00 C ATOM 221 C CYS A 17 -2.376 -6.448 -1.721 1.00 0.00 C ATOM 222 O CYS A 17 -1.931 -7.547 -2.050 1.00 0.00 O ATOM 223 CB CYS A 17 -1.848 -4.124 -2.490 1.00 0.00 C ATOM 224 SG CYS A 17 -0.784 -2.648 -2.388 1.00 0.00 S ATOM 0 H CYS A 17 0.277 -5.516 -2.683 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.564 -4.892 -0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.822 -4.507 -3.510 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.878 -3.831 -2.285 1.00 0.00 H new ATOM 229 N CYS A 18 -3.663 -6.219 -1.500 1.00 0.00 N ATOM 230 CA CYS A 18 -4.671 -7.262 -1.630 1.00 0.00 C ATOM 231 C CYS A 18 -5.456 -7.097 -2.926 1.00 0.00 C ATOM 232 O CYS A 18 -5.386 -6.056 -3.578 1.00 0.00 O ATOM 233 CB CYS A 18 -5.627 -7.216 -0.435 1.00 0.00 C ATOM 234 SG CYS A 18 -4.800 -7.305 1.187 1.00 0.00 S ATOM 0 H CYS A 18 -4.036 -5.310 -1.227 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.166 -8.228 -1.652 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.208 -6.295 -0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.333 -8.043 -0.516 1.00 0.00 H new ATOM 239 N ASP A 19 -6.203 -8.131 -3.295 1.00 0.00 N ATOM 240 CA ASP A 19 -7.005 -8.103 -4.518 1.00 0.00 C ATOM 241 C ASP A 19 -6.142 -7.768 -5.733 1.00 0.00 C ATOM 242 O ASP A 19 -6.612 -7.158 -6.693 1.00 0.00 O ATOM 243 CB ASP A 19 -8.137 -7.083 -4.387 1.00 0.00 C ATOM 244 CG ASP A 19 -9.262 -7.580 -3.500 1.00 0.00 C ATOM 245 OD1 ASP A 19 -10.168 -8.268 -4.019 1.00 0.00 O ATOM 246 OD2 ASP A 19 -9.241 -7.281 -2.288 1.00 0.00 O ATOM 0 H ASP A 19 -6.272 -9.001 -2.766 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.432 -9.095 -4.663 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.740 -6.154 -3.979 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.532 -6.854 -5.377 1.00 0.00 H new ATOM 251 N ASP A 20 -4.874 -8.169 -5.677 1.00 0.00 N ATOM 252 CA ASP A 20 -3.935 -7.914 -6.764 1.00 0.00 C ATOM 253 C ASP A 20 -3.684 -6.419 -6.932 1.00 0.00 C ATOM 254 O ASP A 20 -3.520 -5.928 -8.049 1.00 0.00 O ATOM 255 CB ASP A 20 -4.453 -8.509 -8.077 1.00 0.00 C ATOM 256 CG ASP A 20 -3.422 -8.440 -9.187 1.00 0.00 C ATOM 257 OD1 ASP A 20 -2.253 -8.803 -8.936 1.00 0.00 O ATOM 258 OD2 ASP A 20 -3.784 -8.025 -10.308 1.00 0.00 O ATOM 0 H ASP A 20 -4.473 -8.674 -4.887 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.991 -8.395 -6.507 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.739 -9.548 -7.914 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.352 -7.975 -8.385 1.00 0.00 H new ATOM 263 N ALA A 21 -3.648 -5.700 -5.814 1.00 0.00 N ATOM 264 CA ALA A 21 -3.407 -4.262 -5.840 1.00 0.00 C ATOM 265 C ALA A 21 -1.919 -3.966 -5.969 1.00 0.00 C ATOM 266 O ALA A 21 -1.091 -4.877 -5.960 1.00 0.00 O ATOM 267 CB ALA A 21 -3.969 -3.601 -4.590 1.00 0.00 C ATOM 0 H ALA A 21 -3.782 -6.089 -4.881 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.918 -3.850 -6.710 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.779 -2.528 -4.629 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.043 -3.777 -4.537 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.488 -4.023 -3.708 1.00 0.00 H new ATOM 273 N THR A 22 -1.585 -2.687 -6.088 1.00 0.00 N ATOM 274 CA THR A 22 -0.198 -2.270 -6.215 1.00 0.00 C ATOM 275 C THR A 22 0.073 -1.031 -5.368 1.00 0.00 C ATOM 276 O THR A 22 -0.761 -0.129 -5.284 1.00 0.00 O ATOM 277 CB THR A 22 0.132 -1.988 -7.683 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.082 -3.142 -8.475 1.00 0.00 O ATOM 279 CG2 THR A 22 1.560 -1.541 -7.902 1.00 0.00 C ATOM 0 H THR A 22 -2.258 -1.921 -6.099 1.00 0.00 H new ATOM 0 HA THR A 22 0.440 -3.077 -5.855 1.00 0.00 H new ATOM 0 HB THR A 22 -0.534 -1.177 -7.977 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.133 -2.942 -9.410 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.725 -1.359 -8.964 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.744 -0.623 -7.343 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.242 -2.318 -7.557 1.00 0.00 H new ATOM 287 N CYS A 23 1.247 -0.995 -4.747 1.00 0.00 N ATOM 288 CA CYS A 23 1.637 0.135 -3.912 1.00 0.00 C ATOM 289 C CYS A 23 2.107 1.287 -4.796 1.00 0.00 C ATOM 290 O CYS A 23 3.132 1.184 -5.470 1.00 0.00 O ATOM 291 CB CYS A 23 2.747 -0.290 -2.948 1.00 0.00 C ATOM 292 SG CYS A 23 2.911 0.770 -1.475 1.00 0.00 S ATOM 0 H CYS A 23 1.945 -1.736 -4.806 1.00 0.00 H new ATOM 0 HA CYS A 23 0.780 0.469 -3.328 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.559 -1.314 -2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.696 -0.295 -3.485 1.00 0.00 H new ATOM 297 N THR A 24 1.339 2.374 -4.813 1.00 0.00 N ATOM 298 CA THR A 24 1.666 3.527 -5.642 1.00 0.00 C ATOM 299 C THR A 24 1.819 4.800 -4.814 1.00 0.00 C ATOM 300 O THR A 24 1.268 4.930 -3.721 1.00 0.00 O ATOM 301 CB THR A 24 0.580 3.723 -6.709 1.00 0.00 C ATOM 302 OG1 THR A 24 0.596 2.653 -7.639 1.00 0.00 O ATOM 303 CG2 THR A 24 0.719 5.014 -7.494 1.00 0.00 C ATOM 0 H THR A 24 0.487 2.479 -4.262 1.00 0.00 H new ATOM 0 HA THR A 24 2.625 3.330 -6.122 1.00 0.00 H new ATOM 0 HB THR A 24 -0.358 3.760 -6.155 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.104 2.793 -8.311 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.084 5.081 -8.228 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.659 5.862 -6.812 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.681 5.027 -8.006 1.00 0.00 H new ATOM 311 N GLN A 25 2.565 5.743 -5.378 1.00 0.00 N ATOM 312 CA GLN A 25 2.803 7.032 -4.753 1.00 0.00 C ATOM 313 C GLN A 25 1.563 7.916 -4.880 1.00 0.00 C ATOM 314 O GLN A 25 0.997 8.059 -5.964 1.00 0.00 O ATOM 315 CB GLN A 25 4.010 7.705 -5.416 1.00 0.00 C ATOM 316 CG GLN A 25 4.251 9.128 -4.951 1.00 0.00 C ATOM 317 CD GLN A 25 5.632 9.638 -5.316 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.614 9.348 -4.632 1.00 0.00 O ATOM 319 NE2 GLN A 25 5.714 10.400 -6.400 1.00 0.00 N ATOM 0 H GLN A 25 3.021 5.632 -6.283 1.00 0.00 H new ATOM 0 HA GLN A 25 3.013 6.886 -3.693 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.901 7.111 -5.214 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.865 7.706 -6.496 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.499 9.782 -5.392 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.124 9.179 -3.870 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.874 10.615 -6.937 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.617 10.770 -6.696 1.00 0.00 H new ATOM 328 N GLU A 26 1.148 8.505 -3.766 1.00 0.00 N ATOM 329 CA GLU A 26 -0.021 9.374 -3.747 1.00 0.00 C ATOM 330 C GLU A 26 0.168 10.513 -2.749 1.00 0.00 C ATOM 331 O GLU A 26 1.215 10.624 -2.111 1.00 0.00 O ATOM 332 CB GLU A 26 -1.274 8.572 -3.395 1.00 0.00 C ATOM 333 CG GLU A 26 -1.495 7.367 -4.294 1.00 0.00 C ATOM 334 CD GLU A 26 -2.795 6.646 -3.997 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.715 7.285 -3.443 1.00 0.00 O ATOM 336 OE2 GLU A 26 -2.894 5.443 -4.317 1.00 0.00 O ATOM 0 H GLU A 26 1.606 8.396 -2.861 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.143 9.802 -4.742 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.202 8.235 -2.361 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.144 9.226 -3.457 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.493 7.690 -5.335 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.664 6.672 -4.175 1.00 0.00 H new ATOM 343 N ARG A 27 -0.851 11.356 -2.623 1.00 0.00 N ATOM 344 CA ARG A 27 -0.797 12.488 -1.707 1.00 0.00 C ATOM 345 C ARG A 27 -1.793 12.314 -0.565 1.00 0.00 C ATOM 346 O ARG A 27 -2.871 11.750 -0.748 1.00 0.00 O ATOM 347 CB ARG A 27 -1.090 13.785 -2.463 1.00 0.00 C ATOM 348 CG ARG A 27 -0.004 14.168 -3.456 1.00 0.00 C ATOM 349 CD ARG A 27 0.262 15.666 -3.450 1.00 0.00 C ATOM 350 NE ARG A 27 0.590 16.169 -4.782 1.00 0.00 N ATOM 351 CZ ARG A 27 1.088 17.384 -5.021 1.00 0.00 C ATOM 352 NH1 ARG A 27 1.321 18.228 -4.022 1.00 0.00 N ATOM 353 NH2 ARG A 27 1.357 17.753 -6.266 1.00 0.00 N ATOM 0 H ARG A 27 -1.724 11.276 -3.144 1.00 0.00 H new ATOM 0 HA ARG A 27 0.205 12.537 -1.282 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.036 13.681 -2.994 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.216 14.595 -1.744 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.915 13.634 -3.214 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.300 13.855 -4.457 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.616 16.189 -3.071 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.083 15.886 -2.767 1.00 0.00 H new ATOM 0 HE ARG A 27 0.428 15.553 -5.579 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.119 17.950 -3.062 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.702 19.154 -4.215 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.183 17.109 -7.038 1.00 0.00 H new ATOM 0 HH22 ARG A 27 1.738 18.681 -6.452 1.00 0.00 H new ATOM 367 N ASN A 28 -1.423 12.804 0.615 1.00 0.00 N ATOM 368 CA ASN A 28 -2.283 12.702 1.789 1.00 0.00 C ATOM 369 C ASN A 28 -2.953 14.041 2.091 1.00 0.00 C ATOM 370 O ASN A 28 -2.857 14.986 1.309 1.00 0.00 O ATOM 371 CB ASN A 28 -1.471 12.230 2.999 1.00 0.00 C ATOM 372 CG ASN A 28 -0.418 13.234 3.428 1.00 0.00 C ATOM 373 OD1 ASN A 28 -0.176 14.227 2.743 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.215 12.979 4.567 1.00 0.00 N ATOM 0 H ASN A 28 -0.534 13.275 0.783 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.063 11.970 1.579 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.147 12.041 3.833 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.987 11.283 2.759 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.934 13.619 4.905 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.017 12.143 5.104 1.00 0.00 H new ATOM 381 N GLU A 29 -3.631 14.114 3.232 1.00 0.00 N ATOM 382 CA GLU A 29 -4.314 15.333 3.640 1.00 0.00 C ATOM 383 C GLU A 29 -3.314 16.453 3.911 1.00 0.00 C ATOM 384 O GLU A 29 -3.594 17.623 3.653 1.00 0.00 O ATOM 385 CB GLU A 29 -5.156 15.069 4.888 1.00 0.00 C ATOM 386 CG GLU A 29 -4.344 14.596 6.083 1.00 0.00 C ATOM 387 CD GLU A 29 -5.180 13.831 7.089 1.00 0.00 C ATOM 388 OE1 GLU A 29 -5.726 12.769 6.723 1.00 0.00 O ATOM 389 OE2 GLU A 29 -5.288 14.292 8.245 1.00 0.00 O ATOM 0 H GLU A 29 -3.721 13.340 3.891 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.968 15.648 2.827 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.686 15.982 5.158 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.912 14.320 4.654 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.529 13.961 5.736 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.890 15.457 6.573 1.00 0.00 H new ATOM 396 N ASN A 30 -2.149 16.085 4.434 1.00 0.00 N ATOM 397 CA ASN A 30 -1.108 17.058 4.740 1.00 0.00 C ATOM 398 C ASN A 30 -0.473 17.600 3.464 1.00 0.00 C ATOM 399 O ASN A 30 -0.005 18.738 3.427 1.00 0.00 O ATOM 400 CB ASN A 30 -0.035 16.425 5.628 1.00 0.00 C ATOM 401 CG ASN A 30 -0.456 16.356 7.082 1.00 0.00 C ATOM 402 OD1 ASN A 30 -1.644 16.407 7.400 1.00 0.00 O ATOM 403 ND2 ASN A 30 0.519 16.240 7.975 1.00 0.00 N ATOM 0 H ASN A 30 -1.903 15.120 4.655 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.570 17.889 5.274 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.184 15.420 5.268 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.887 17.001 5.546 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.297 16.189 8.969 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.491 16.201 7.667 1.00 0.00 H new ATOM 410 N GLY A 31 -0.459 16.780 2.418 1.00 0.00 N ATOM 411 CA GLY A 31 0.123 17.200 1.155 1.00 0.00 C ATOM 412 C GLY A 31 1.503 16.611 0.910 1.00 0.00 C ATOM 413 O GLY A 31 2.219 17.060 0.016 1.00 0.00 O ATOM 0 H GLY A 31 -0.839 15.834 2.422 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.540 16.908 0.341 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.190 18.288 1.136 1.00 0.00 H new ATOM 417 N HIS A 32 1.878 15.603 1.696 1.00 0.00 N ATOM 418 CA HIS A 32 3.177 14.962 1.544 1.00 0.00 C ATOM 419 C HIS A 32 3.046 13.676 0.734 1.00 0.00 C ATOM 420 O HIS A 32 1.973 13.074 0.680 1.00 0.00 O ATOM 421 CB HIS A 32 3.788 14.669 2.918 1.00 0.00 C ATOM 422 CG HIS A 32 5.040 15.445 3.192 1.00 0.00 C ATOM 423 ND1 HIS A 32 5.294 16.682 2.639 1.00 0.00 N ATOM 424 CD2 HIS A 32 6.113 15.152 3.964 1.00 0.00 C ATOM 425 CE1 HIS A 32 6.469 17.117 3.058 1.00 0.00 C ATOM 426 NE2 HIS A 32 6.986 16.207 3.864 1.00 0.00 N ATOM 0 H HIS A 32 1.300 15.215 2.442 1.00 0.00 H new ATOM 0 HA HIS A 32 3.839 15.641 1.006 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.053 14.896 3.690 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.007 13.604 2.990 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.256 14.256 4.549 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.928 18.056 2.788 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.888 16.277 4.336 1.00 0.00 H new ATOM 435 N THR A 33 4.139 13.259 0.102 1.00 0.00 N ATOM 436 CA THR A 33 4.130 12.046 -0.704 1.00 0.00 C ATOM 437 C THR A 33 3.964 10.810 0.173 1.00 0.00 C ATOM 438 O THR A 33 4.648 10.653 1.185 1.00 0.00 O ATOM 439 CB THR A 33 5.416 11.931 -1.523 1.00 0.00 C ATOM 440 OG1 THR A 33 5.606 13.085 -2.323 1.00 0.00 O ATOM 441 CG2 THR A 33 5.432 10.725 -2.439 1.00 0.00 C ATOM 0 H THR A 33 5.037 13.741 0.133 1.00 0.00 H new ATOM 0 HA THR A 33 3.281 12.107 -1.385 1.00 0.00 H new ATOM 0 HB THR A 33 6.218 11.823 -0.793 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.435 12.993 -2.838 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.371 10.701 -2.992 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.337 9.816 -1.845 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.600 10.789 -3.140 1.00 0.00 H new ATOM 449 N VAL A 34 3.053 9.933 -0.230 1.00 0.00 N ATOM 450 CA VAL A 34 2.791 8.705 0.507 1.00 0.00 C ATOM 451 C VAL A 34 2.597 7.537 -0.451 1.00 0.00 C ATOM 452 O VAL A 34 2.562 7.720 -1.665 1.00 0.00 O ATOM 453 CB VAL A 34 1.544 8.837 1.400 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.782 9.859 2.501 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.326 9.213 0.569 1.00 0.00 C ATOM 0 H VAL A 34 2.482 10.051 -1.067 1.00 0.00 H new ATOM 0 HA VAL A 34 3.657 8.519 1.142 1.00 0.00 H new ATOM 0 HB VAL A 34 1.351 7.871 1.866 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.890 9.939 3.122 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.625 9.542 3.115 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.002 10.829 2.056 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.545 9.301 1.219 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.505 10.166 0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.144 8.441 -0.179 1.00 0.00 H new ATOM 465 N TYR A 35 2.475 6.340 0.102 1.00 0.00 N ATOM 466 CA TYR A 35 2.283 5.142 -0.709 1.00 0.00 C ATOM 467 C TYR A 35 0.973 4.452 -0.345 1.00 0.00 C ATOM 468 O TYR A 35 0.736 4.130 0.820 1.00 0.00 O ATOM 469 CB TYR A 35 3.457 4.181 -0.520 1.00 0.00 C ATOM 470 CG TYR A 35 4.809 4.834 -0.698 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.421 5.509 0.351 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.475 4.774 -1.916 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.656 6.107 0.192 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.712 5.369 -2.083 1.00 0.00 C ATOM 475 CZ TYR A 35 7.297 6.033 -1.027 1.00 0.00 C ATOM 476 OH TYR A 35 8.529 6.626 -1.189 1.00 0.00 O ATOM 0 H TYR A 35 2.505 6.170 1.107 1.00 0.00 H new ATOM 0 HA TYR A 35 2.237 5.439 -1.757 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.402 3.745 0.478 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.362 3.361 -1.232 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.922 5.567 1.307 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.019 4.254 -2.746 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.117 6.629 1.017 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.217 5.314 -3.036 1.00 0.00 H new ATOM 0 HH TYR A 35 8.844 6.481 -2.106 1.00 0.00 H new ATOM 486 N TYR A 36 0.118 4.237 -1.342 1.00 0.00 N ATOM 487 CA TYR A 36 -1.171 3.594 -1.110 1.00 0.00 C ATOM 488 C TYR A 36 -1.369 2.388 -2.023 1.00 0.00 C ATOM 489 O TYR A 36 -0.624 2.189 -2.982 1.00 0.00 O ATOM 490 CB TYR A 36 -2.307 4.599 -1.319 1.00 0.00 C ATOM 491 CG TYR A 36 -2.736 5.297 -0.049 1.00 0.00 C ATOM 492 CD1 TYR A 36 -1.857 6.116 0.649 1.00 0.00 C ATOM 493 CD2 TYR A 36 -4.022 5.138 0.454 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.246 6.755 1.810 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.419 5.774 1.615 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.527 6.582 2.289 1.00 0.00 C ATOM 497 OH TYR A 36 -3.918 7.217 3.445 1.00 0.00 O ATOM 0 H TYR A 36 0.294 4.497 -2.313 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.184 3.240 -0.079 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.991 5.347 -2.046 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.165 4.081 -1.747 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.853 6.255 0.277 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.723 4.507 -0.072 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.550 7.388 2.340 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.422 5.639 1.992 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.850 6.990 3.643 1.00 0.00 H new ATOM 507 N CYS A 37 -2.379 1.587 -1.706 1.00 0.00 N ATOM 508 CA CYS A 37 -2.689 0.388 -2.485 1.00 0.00 C ATOM 509 C CYS A 37 -3.855 0.643 -3.432 1.00 0.00 C ATOM 510 O CYS A 37 -4.872 1.217 -3.043 1.00 0.00 O ATOM 511 CB CYS A 37 -3.026 -0.777 -1.550 1.00 0.00 C ATOM 512 SG CYS A 37 -1.563 -1.594 -0.836 1.00 0.00 S ATOM 0 H CYS A 37 -3.001 1.744 -0.913 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.811 0.131 -3.077 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.657 -0.410 -0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.610 -1.515 -2.100 1.00 0.00 H new ATOM 517 N ARG A 38 -3.697 0.215 -4.680 1.00 0.00 N ATOM 518 CA ARG A 38 -4.730 0.398 -5.688 1.00 0.00 C ATOM 519 C ARG A 38 -5.010 -0.907 -6.420 1.00 0.00 C ATOM 520 O ARG A 38 -4.096 -1.563 -6.919 1.00 0.00 O ATOM 521 CB ARG A 38 -4.310 1.476 -6.690 1.00 0.00 C ATOM 522 CG ARG A 38 -4.026 2.823 -6.048 1.00 0.00 C ATOM 523 CD ARG A 38 -5.308 3.510 -5.609 1.00 0.00 C ATOM 524 NE ARG A 38 -5.209 4.965 -5.707 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.122 5.812 -5.230 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.213 5.357 -4.621 1.00 0.00 N ATOM 527 NH2 ARG A 38 -5.944 7.119 -5.362 1.00 0.00 N ATOM 0 H ARG A 38 -2.860 -0.262 -5.016 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.642 0.716 -5.183 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.419 1.140 -7.220 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.098 1.596 -7.434 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.372 2.687 -5.187 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.494 3.460 -6.755 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.136 3.160 -6.225 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.536 3.230 -4.580 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.389 5.358 -6.170 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.357 4.353 -4.516 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.906 6.012 -4.259 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.110 7.476 -5.828 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.641 7.768 -4.998 1.00 0.00 H new ATOM 541 N ALA A 39 -6.282 -1.276 -6.479 1.00 0.00 N ATOM 542 CA ALA A 39 -6.693 -2.504 -7.148 1.00 0.00 C ATOM 543 C ALA A 39 -6.534 -2.383 -8.660 1.00 0.00 C ATOM 544 O ALA A 39 -6.821 -3.373 -9.365 1.00 0.00 O ATOM 545 CB ALA A 39 -8.132 -2.844 -6.792 1.00 0.00 C ATOM 546 OXT ALA A 39 -6.125 -1.299 -9.127 1.00 0.00 O ATOM 0 H ALA A 39 -7.049 -0.742 -6.071 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.046 -3.311 -6.803 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.425 -3.763 -7.299 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.217 -2.981 -5.714 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.787 -2.032 -7.107 1.00 0.00 H new TER 552 ALA A 39