USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 318 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 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -56:sc= 1.15 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.473 X(o=-0.47,f=-0.47) USER MOD Single : A 19 TYR OH : rot -150:sc= 1 USER MOD Single : A 21 ASN : amide:sc= -0.827 X(o=-0.83,f=-0.94) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0734 USER MOD Single : B 16 TYR OH : rot 150:sc= -0.881 USER MOD Single : B 26 TYR OH : rot 19:sc= -0.958 USER MOD Single : B 27 THR OG1 : rot -104:sc= 0.742 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.408 3.233 2.809 1.00 0.00 N ATOM 11 CA ILE A 2 -5.363 2.494 2.113 1.00 0.00 C ATOM 12 C ILE A 2 -4.796 3.321 0.967 1.00 0.00 C ATOM 13 O ILE A 2 -3.640 3.743 0.994 1.00 0.00 O ATOM 14 CB ILE A 2 -5.902 1.152 1.569 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.806 0.066 2.639 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.152 0.719 0.314 1.00 0.00 C ATOM 17 CD1 ILE A 2 -6.436 0.452 3.959 1.00 0.00 C ATOM 0 HA ILE A 2 -4.569 2.286 2.830 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.949 1.298 1.303 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.287 -0.839 2.269 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.756 -0.176 2.805 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.556 -0.228 -0.043 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.269 1.478 -0.460 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.094 0.598 0.546 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.328 -0.369 4.668 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.940 1.339 4.353 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -7.494 0.665 3.809 1.00 0.00 H new ATOM 29 N VAL A 3 -5.624 3.539 -0.040 1.00 0.00 N ATOM 30 CA VAL A 3 -5.222 4.308 -1.210 1.00 0.00 C ATOM 31 C VAL A 3 -4.828 5.729 -0.822 1.00 0.00 C ATOM 32 O VAL A 3 -3.778 6.228 -1.227 1.00 0.00 O ATOM 33 CB VAL A 3 -6.346 4.326 -2.282 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.046 5.677 -2.366 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.786 3.940 -3.637 1.00 0.00 C ATOM 0 H VAL A 3 -6.583 3.194 -0.073 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.349 3.819 -1.643 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.094 3.594 -1.977 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.823 5.637 -3.130 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.496 5.914 -1.402 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.320 6.447 -2.626 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.584 3.957 -4.379 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.009 4.648 -3.925 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.362 2.937 -3.583 1.00 0.00 H new ATOM 45 N GLU A 4 -5.679 6.373 -0.034 1.00 0.00 N ATOM 46 CA GLU A 4 -5.431 7.739 0.414 1.00 0.00 C ATOM 47 C GLU A 4 -4.066 7.860 1.084 1.00 0.00 C ATOM 48 O GLU A 4 -3.437 8.917 1.043 1.00 0.00 O ATOM 49 CB GLU A 4 -6.528 8.186 1.381 1.00 0.00 C ATOM 50 CG GLU A 4 -7.924 8.138 0.780 1.00 0.00 C ATOM 51 CD GLU A 4 -8.695 9.427 0.987 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.358 10.433 0.326 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.633 9.432 1.811 1.00 0.00 O ATOM 0 H GLU A 4 -6.551 5.970 0.310 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.440 8.387 -0.463 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.501 7.552 2.267 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.318 9.203 1.711 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.849 7.932 -0.288 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.479 7.312 1.225 1.00 0.00 H new ATOM 60 N GLN A 5 -3.612 6.774 1.700 1.00 0.00 N ATOM 61 CA GLN A 5 -2.318 6.768 2.375 1.00 0.00 C ATOM 62 C GLN A 5 -1.191 7.001 1.376 1.00 0.00 C ATOM 63 O GLN A 5 -0.664 8.108 1.267 1.00 0.00 O ATOM 64 CB GLN A 5 -2.104 5.443 3.109 1.00 0.00 C ATOM 65 CG GLN A 5 -2.118 5.587 4.621 1.00 0.00 C ATOM 66 CD GLN A 5 -0.902 4.963 5.279 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.946 3.819 5.734 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.192 5.714 5.337 1.00 0.00 N ATOM 0 H GLN A 5 -4.118 5.890 1.746 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.310 7.578 3.104 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.882 4.740 2.810 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.151 5.014 2.800 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.164 6.645 4.881 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.020 5.121 5.018 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.185 6.657 4.947 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.039 5.348 5.771 1.00 0.00 H new ATOM 77 N CYS A 6 -0.832 5.952 0.643 1.00 0.00 N ATOM 78 CA CYS A 6 0.228 6.042 -0.355 1.00 0.00 C ATOM 79 C CYS A 6 -0.051 7.180 -1.329 1.00 0.00 C ATOM 80 O CYS A 6 0.867 7.755 -1.913 1.00 0.00 O ATOM 81 CB CYS A 6 0.349 4.720 -1.112 1.00 0.00 C ATOM 82 SG CYS A 6 0.772 3.307 -0.045 1.00 0.00 S ATOM 0 H CYS A 6 -1.260 5.029 0.721 1.00 0.00 H new ATOM 0 HA CYS A 6 1.169 6.246 0.155 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.594 4.513 -1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.111 4.822 -1.885 1.00 0.00 H new ATOM 87 N CYS A 7 -1.329 7.501 -1.490 1.00 0.00 N ATOM 88 CA CYS A 7 -1.741 8.574 -2.385 1.00 0.00 C ATOM 89 C CYS A 7 -1.544 9.935 -1.720 1.00 0.00 C ATOM 90 O CYS A 7 -1.421 10.025 -0.499 1.00 0.00 O ATOM 91 CB CYS A 7 -3.207 8.396 -2.788 1.00 0.00 C ATOM 92 SG CYS A 7 -3.722 9.430 -4.195 1.00 0.00 S ATOM 0 H CYS A 7 -2.098 7.033 -1.012 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.120 8.531 -3.280 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.379 7.349 -3.038 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.839 8.627 -1.931 1.00 0.00 H new ATOM 97 N THR A 8 -1.518 10.991 -2.529 1.00 0.00 N ATOM 98 CA THR A 8 -1.337 12.346 -2.014 1.00 0.00 C ATOM 99 C THR A 8 -0.062 12.452 -1.183 1.00 0.00 C ATOM 100 O THR A 8 0.061 13.324 -0.323 1.00 0.00 O ATOM 101 CB THR A 8 -2.545 12.760 -1.171 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.434 12.257 0.148 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.867 12.283 -1.734 1.00 0.00 C ATOM 0 H THR A 8 -1.620 10.935 -3.542 1.00 0.00 H new ATOM 0 HA THR A 8 -1.248 13.020 -2.866 1.00 0.00 H new ATOM 0 HB THR A 8 -2.539 13.850 -1.181 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.325 11.283 0.119 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.679 12.613 -1.085 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.008 12.698 -2.732 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.867 11.194 -1.790 1.00 0.00 H new ATOM 111 N SER A 9 0.883 11.555 -1.442 1.00 0.00 N ATOM 112 CA SER A 9 2.149 11.541 -0.721 1.00 0.00 C ATOM 113 C SER A 9 3.055 10.442 -1.264 1.00 0.00 C ATOM 114 O SER A 9 2.714 9.772 -2.236 1.00 0.00 O ATOM 115 CB SER A 9 1.905 11.332 0.774 1.00 0.00 C ATOM 116 OG SER A 9 2.706 12.205 1.553 1.00 0.00 O ATOM 0 H SER A 9 0.795 10.825 -2.149 1.00 0.00 H new ATOM 0 HA SER A 9 2.641 12.503 -0.865 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.852 11.502 1.000 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.126 10.298 1.040 1.00 0.00 H new ATOM 0 HG SER A 9 2.528 12.051 2.504 1.00 0.00 H new ATOM 122 N ILE A 10 4.205 10.253 -0.627 1.00 0.00 N ATOM 123 CA ILE A 10 5.150 9.225 -1.052 1.00 0.00 C ATOM 124 C ILE A 10 5.078 8.022 -0.129 1.00 0.00 C ATOM 125 O ILE A 10 5.388 8.117 1.058 1.00 0.00 O ATOM 126 CB ILE A 10 6.611 9.739 -1.104 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.765 11.057 -0.336 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.056 9.910 -2.549 1.00 0.00 C ATOM 129 CD1 ILE A 10 6.058 12.221 -0.993 1.00 0.00 C ATOM 0 H ILE A 10 4.506 10.796 0.183 1.00 0.00 H new ATOM 0 HA ILE A 10 4.860 8.940 -2.064 1.00 0.00 H new ATOM 0 HB ILE A 10 7.248 8.997 -0.623 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.376 10.928 0.674 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.825 11.292 -0.241 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.084 10.272 -2.573 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.997 8.951 -3.064 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.407 10.630 -3.047 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.208 13.121 -0.397 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.464 12.376 -1.993 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.992 12.006 -1.063 1.00 0.00 H new ATOM 141 N CYS A 11 4.652 6.893 -0.677 1.00 0.00 N ATOM 142 CA CYS A 11 4.525 5.676 0.110 1.00 0.00 C ATOM 143 C CYS A 11 5.798 4.845 0.077 1.00 0.00 C ATOM 144 O CYS A 11 6.457 4.728 -0.957 1.00 0.00 O ATOM 145 CB CYS A 11 3.361 4.830 -0.405 1.00 0.00 C ATOM 146 SG CYS A 11 2.461 3.926 0.895 1.00 0.00 S ATOM 0 H CYS A 11 4.390 6.795 -1.658 1.00 0.00 H new ATOM 0 HA CYS A 11 4.338 5.978 1.141 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.661 5.478 -0.932 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.742 4.113 -1.133 1.00 0.00 H new ATOM 151 N SER A 12 6.119 4.243 1.215 1.00 0.00 N ATOM 152 CA SER A 12 7.288 3.388 1.326 1.00 0.00 C ATOM 153 C SER A 12 6.853 1.932 1.234 1.00 0.00 C ATOM 154 O SER A 12 5.936 1.512 1.930 1.00 0.00 O ATOM 155 CB SER A 12 8.016 3.641 2.648 1.00 0.00 C ATOM 156 OG SER A 12 9.100 4.536 2.470 1.00 0.00 O ATOM 0 H SER A 12 5.581 4.333 2.077 1.00 0.00 H new ATOM 0 HA SER A 12 7.976 3.615 0.512 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.318 4.051 3.378 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.382 2.697 3.052 1.00 0.00 H new ATOM 0 HG SER A 12 9.548 4.683 3.329 1.00 0.00 H new ATOM 162 N LEU A 13 7.497 1.171 0.361 1.00 0.00 N ATOM 163 CA LEU A 13 7.151 -0.238 0.174 1.00 0.00 C ATOM 164 C LEU A 13 6.954 -0.941 1.501 1.00 0.00 C ATOM 165 O LEU A 13 6.112 -1.830 1.632 1.00 0.00 O ATOM 166 CB LEU A 13 8.230 -0.937 -0.633 1.00 0.00 C ATOM 167 CG LEU A 13 8.111 -0.716 -2.133 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.965 0.768 -2.433 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.307 -1.307 -2.859 1.00 0.00 C ATOM 0 H LEU A 13 8.261 1.501 -0.229 1.00 0.00 H new ATOM 0 HA LEU A 13 6.208 -0.282 -0.371 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.206 -0.585 -0.299 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.189 -2.007 -0.428 1.00 0.00 H new ATOM 0 HG LEU A 13 7.219 -1.228 -2.494 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.881 0.915 -3.510 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.070 1.152 -1.943 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.840 1.302 -2.061 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.202 -1.138 -3.931 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.220 -0.830 -2.504 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.358 -2.378 -2.664 1.00 0.00 H new ATOM 181 N TYR A 14 7.721 -0.519 2.488 1.00 0.00 N ATOM 182 CA TYR A 14 7.617 -1.088 3.821 1.00 0.00 C ATOM 183 C TYR A 14 6.192 -0.923 4.325 1.00 0.00 C ATOM 184 O TYR A 14 5.645 -1.796 4.996 1.00 0.00 O ATOM 185 CB TYR A 14 8.597 -0.406 4.775 1.00 0.00 C ATOM 186 CG TYR A 14 8.540 -0.946 6.185 1.00 0.00 C ATOM 187 CD1 TYR A 14 8.734 -2.298 6.437 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.293 -0.105 7.262 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.682 -2.798 7.725 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.239 -0.597 8.552 1.00 0.00 C ATOM 191 CZ TYR A 14 8.435 -1.943 8.777 1.00 0.00 C ATOM 192 OH TYR A 14 8.383 -2.437 10.061 1.00 0.00 O ATOM 0 H TYR A 14 8.423 0.215 2.394 1.00 0.00 H new ATOM 0 HA TYR A 14 7.868 -2.148 3.778 1.00 0.00 H new ATOM 0 HB2 TYR A 14 9.610 -0.525 4.389 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.387 0.663 4.795 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.929 -2.969 5.614 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.141 0.950 7.089 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.834 -3.852 7.905 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.044 0.069 9.379 1.00 0.00 H new ATOM 0 HH TYR A 14 8.201 -1.705 10.686 1.00 0.00 H new ATOM 202 N GLN A 15 5.586 0.197 3.955 1.00 0.00 N ATOM 203 CA GLN A 15 4.209 0.482 4.333 1.00 0.00 C ATOM 204 C GLN A 15 3.265 -0.180 3.346 1.00 0.00 C ATOM 205 O GLN A 15 2.166 -0.604 3.703 1.00 0.00 O ATOM 206 CB GLN A 15 3.962 1.992 4.373 1.00 0.00 C ATOM 207 CG GLN A 15 5.052 2.768 5.094 1.00 0.00 C ATOM 208 CD GLN A 15 4.508 3.940 5.886 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.717 4.038 7.095 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.802 4.838 5.208 1.00 0.00 N ATOM 0 H GLN A 15 6.028 0.924 3.392 1.00 0.00 H new ATOM 0 HA GLN A 15 4.026 0.082 5.330 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.877 2.365 3.352 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.007 2.183 4.863 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.586 2.097 5.766 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.776 3.132 4.365 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.653 4.718 4.206 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.409 5.647 5.689 1.00 0.00 H new ATOM 219 N LEU A 16 3.718 -0.283 2.102 1.00 0.00 N ATOM 220 CA LEU A 16 2.932 -0.914 1.058 1.00 0.00 C ATOM 221 C LEU A 16 2.791 -2.407 1.336 1.00 0.00 C ATOM 222 O LEU A 16 1.879 -3.057 0.826 1.00 0.00 O ATOM 223 CB LEU A 16 3.581 -0.688 -0.307 1.00 0.00 C ATOM 224 CG LEU A 16 2.602 -0.603 -1.480 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.868 0.727 -1.466 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.332 -0.795 -2.800 1.00 0.00 C ATOM 0 H LEU A 16 4.627 0.064 1.795 1.00 0.00 H new ATOM 0 HA LEU A 16 1.939 -0.464 1.048 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.161 0.234 -0.269 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.284 -1.499 -0.498 1.00 0.00 H new ATOM 0 HG LEU A 16 1.868 -1.402 -1.374 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.176 0.770 -2.307 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.312 0.826 -0.534 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.588 1.541 -1.547 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.619 -0.731 -3.622 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.088 -0.018 -2.914 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.812 -1.773 -2.811 1.00 0.00 H new ATOM 238 N GLU A 17 3.690 -2.947 2.163 1.00 0.00 N ATOM 239 CA GLU A 17 3.642 -4.360 2.511 1.00 0.00 C ATOM 240 C GLU A 17 2.504 -4.627 3.494 1.00 0.00 C ATOM 241 O GLU A 17 2.126 -5.775 3.726 1.00 0.00 O ATOM 242 CB GLU A 17 4.980 -4.816 3.106 1.00 0.00 C ATOM 243 CG GLU A 17 5.179 -4.420 4.561 1.00 0.00 C ATOM 244 CD GLU A 17 5.083 -5.602 5.506 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.488 -6.715 5.109 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.605 -5.415 6.645 1.00 0.00 O ATOM 0 H GLU A 17 4.452 -2.428 2.599 1.00 0.00 H new ATOM 0 HA GLU A 17 3.458 -4.932 1.601 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.052 -5.900 3.023 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.792 -4.396 2.512 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.154 -3.947 4.675 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.431 -3.677 4.837 1.00 0.00 H new ATOM 253 N ASN A 18 1.958 -3.553 4.066 1.00 0.00 N ATOM 254 CA ASN A 18 0.860 -3.667 5.018 1.00 0.00 C ATOM 255 C ASN A 18 -0.474 -3.909 4.306 1.00 0.00 C ATOM 256 O ASN A 18 -1.519 -4.001 4.950 1.00 0.00 O ATOM 257 CB ASN A 18 0.770 -2.402 5.874 1.00 0.00 C ATOM 258 CG ASN A 18 -0.290 -2.507 6.952 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.171 -3.308 7.879 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.336 -1.696 6.835 1.00 0.00 N ATOM 0 H ASN A 18 2.260 -2.596 3.885 1.00 0.00 H new ATOM 0 HA ASN A 18 1.063 -4.525 5.659 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.738 -2.211 6.338 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.549 -1.548 5.233 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.082 -1.722 7.530 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.393 -1.047 6.050 1.00 0.00 H new ATOM 267 N TYR A 19 -0.433 -4.017 2.978 1.00 0.00 N ATOM 268 CA TYR A 19 -1.639 -4.254 2.194 1.00 0.00 C ATOM 269 C TYR A 19 -1.711 -5.712 1.742 1.00 0.00 C ATOM 270 O TYR A 19 -2.779 -6.209 1.385 1.00 0.00 O ATOM 271 CB TYR A 19 -1.672 -3.329 0.972 1.00 0.00 C ATOM 272 CG TYR A 19 -1.803 -1.855 1.305 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.173 -1.429 2.578 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.556 -0.887 0.339 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.292 -0.084 2.873 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.671 0.460 0.629 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.040 0.855 1.897 1.00 0.00 C ATOM 278 OH TYR A 19 -2.155 2.194 2.191 1.00 0.00 O ATOM 0 H TYR A 19 0.422 -3.944 2.426 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.502 -4.040 2.825 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.760 -3.479 0.394 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.506 -3.620 0.334 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.370 -2.161 3.347 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.269 -1.192 -0.656 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.581 0.230 3.865 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.473 1.199 -0.134 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.420 2.684 1.385 1.00 0.00 H new ATOM 288 N CYS A 20 -0.566 -6.391 1.760 1.00 0.00 N ATOM 289 CA CYS A 20 -0.498 -7.790 1.352 1.00 0.00 C ATOM 290 C CYS A 20 -1.204 -8.685 2.364 1.00 0.00 C ATOM 291 O CYS A 20 -0.767 -8.810 3.509 1.00 0.00 O ATOM 292 CB CYS A 20 0.960 -8.232 1.196 1.00 0.00 C ATOM 293 SG CYS A 20 2.037 -6.981 0.426 1.00 0.00 S ATOM 0 H CYS A 20 0.327 -5.994 2.053 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.003 -7.885 0.391 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.359 -8.485 2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.991 -9.141 0.596 1.00 0.00 H new ATOM 298 N ASN A 21 -2.297 -9.308 1.936 1.00 0.00 N ATOM 299 CA ASN A 21 -3.063 -10.193 2.808 1.00 0.00 C ATOM 300 C ASN A 21 -2.198 -11.348 3.303 1.00 0.00 C ATOM 301 O ASN A 21 -0.970 -11.278 3.270 1.00 0.00 O ATOM 302 CB ASN A 21 -4.286 -10.737 2.070 1.00 0.00 C ATOM 303 CG ASN A 21 -5.168 -11.588 2.964 1.00 0.00 C ATOM 304 OD1 ASN A 21 -5.490 -11.201 4.087 1.00 0.00 O ATOM 305 ND2 ASN A 21 -5.560 -12.755 2.467 1.00 0.00 N ATOM 306 OXT ASN A 21 -2.749 -12.355 3.811 1.00 0.00 O ATOM 0 H ASN A 21 -2.672 -9.217 0.992 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.396 -9.615 3.670 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.869 -9.905 1.675 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.958 -11.330 1.216 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.153 -13.372 3.022 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.268 -13.034 1.530 1.00 0.00 H new ATOM 366 N GLN B 4 8.078 9.044 -5.323 1.00 0.00 N ATOM 367 CA GLN B 4 6.928 8.900 -6.202 1.00 0.00 C ATOM 368 C GLN B 4 5.639 8.709 -5.407 1.00 0.00 C ATOM 369 O GLN B 4 5.630 8.038 -4.376 1.00 0.00 O ATOM 370 CB GLN B 4 7.134 7.711 -7.143 1.00 0.00 C ATOM 371 CG GLN B 4 7.652 8.105 -8.515 1.00 0.00 C ATOM 372 CD GLN B 4 7.695 6.937 -9.480 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.764 6.403 -9.779 1.00 0.00 O ATOM 374 NE2 GLN B 4 6.530 6.533 -9.973 1.00 0.00 N ATOM 0 HA GLN B 4 6.836 9.817 -6.784 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.835 7.013 -6.685 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.188 7.182 -7.259 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.017 8.889 -8.928 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.653 8.525 -8.414 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.669 7.005 -9.698 1.00 0.00 H new ATOM 0 HE22 GLN B 4 6.497 5.751 -10.627 1.00 0.00 H new ATOM 383 N ALA B 5 4.547 9.286 -5.904 1.00 0.00 N ATOM 384 CA ALA B 5 3.253 9.158 -5.243 1.00 0.00 C ATOM 385 C ALA B 5 2.702 7.760 -5.430 1.00 0.00 C ATOM 386 O ALA B 5 3.407 6.861 -5.888 1.00 0.00 O ATOM 387 CB ALA B 5 2.252 10.155 -5.803 1.00 0.00 C ATOM 0 H ALA B 5 4.533 9.844 -6.758 1.00 0.00 H new ATOM 0 HA ALA B 5 3.405 9.359 -4.183 1.00 0.00 H new ATOM 0 HB1 ALA B 5 1.296 10.037 -5.292 1.00 0.00 H new ATOM 0 HB2 ALA B 5 2.623 11.168 -5.649 1.00 0.00 H new ATOM 0 HB3 ALA B 5 2.118 9.976 -6.870 1.00 0.00 H new ATOM 393 N LEU B 6 1.426 7.586 -5.114 1.00 0.00 N ATOM 394 CA LEU B 6 0.788 6.301 -5.295 1.00 0.00 C ATOM 395 C LEU B 6 -0.718 6.388 -5.212 1.00 0.00 C ATOM 396 O LEU B 6 -1.306 6.561 -4.146 1.00 0.00 O ATOM 397 CB LEU B 6 1.302 5.272 -4.317 1.00 0.00 C ATOM 398 CG LEU B 6 1.847 4.029 -5.002 1.00 0.00 C ATOM 399 CD1 LEU B 6 3.305 4.207 -5.374 1.00 0.00 C ATOM 400 CD2 LEU B 6 1.657 2.829 -4.120 1.00 0.00 C ATOM 0 H LEU B 6 0.822 8.315 -4.735 1.00 0.00 H new ATOM 0 HA LEU B 6 1.050 5.979 -6.303 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.087 5.718 -3.706 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.496 4.985 -3.641 1.00 0.00 H new ATOM 0 HG LEU B 6 1.291 3.871 -5.926 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.669 3.303 -5.862 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.406 5.053 -6.054 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.890 4.394 -4.473 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.051 1.944 -4.620 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.187 2.981 -3.180 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.595 2.690 -3.919 1.00 0.00 H new ATOM 412 N CYS B 7 -1.320 6.233 -6.367 1.00 0.00 N ATOM 413 CA CYS B 7 -2.774 6.257 -6.509 1.00 0.00 C ATOM 414 C CYS B 7 -3.204 5.449 -7.730 1.00 0.00 C ATOM 415 O CYS B 7 -2.613 5.567 -8.803 1.00 0.00 O ATOM 416 CB CYS B 7 -3.300 7.693 -6.641 1.00 0.00 C ATOM 417 SG CYS B 7 -2.403 8.936 -5.655 1.00 0.00 S ATOM 0 H CYS B 7 -0.821 6.085 -7.245 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.197 5.812 -5.608 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.258 7.984 -7.690 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.350 7.708 -6.348 1.00 0.00 H new ATOM 422 N GLY B 8 -4.240 4.636 -7.562 1.00 0.00 N ATOM 423 CA GLY B 8 -4.735 3.831 -8.662 1.00 0.00 C ATOM 424 C GLY B 8 -3.847 2.641 -8.972 1.00 0.00 C ATOM 425 O GLY B 8 -3.623 1.783 -8.118 1.00 0.00 O ATOM 0 H GLY B 8 -4.746 4.520 -6.684 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.738 3.477 -8.423 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.821 4.455 -9.552 1.00 0.00 H new ATOM 429 N SER B 9 -3.348 2.587 -10.204 1.00 0.00 N ATOM 430 CA SER B 9 -2.487 1.491 -10.635 1.00 0.00 C ATOM 431 C SER B 9 -1.119 1.558 -9.962 1.00 0.00 C ATOM 432 O SER B 9 -0.498 0.530 -9.699 1.00 0.00 O ATOM 433 CB SER B 9 -2.320 1.518 -12.155 1.00 0.00 C ATOM 434 OG SER B 9 -3.392 2.208 -12.774 1.00 0.00 O ATOM 0 H SER B 9 -3.526 3.290 -10.921 1.00 0.00 H new ATOM 0 HA SER B 9 -2.964 0.557 -10.339 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.377 2.000 -12.412 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.271 0.498 -12.537 1.00 0.00 H new ATOM 0 HG SER B 9 -3.261 2.213 -13.745 1.00 0.00 H new ATOM 440 N ASP B 10 -0.652 2.773 -9.686 1.00 0.00 N ATOM 441 CA ASP B 10 0.646 2.966 -9.043 1.00 0.00 C ATOM 442 C ASP B 10 0.790 2.065 -7.828 1.00 0.00 C ATOM 443 O ASP B 10 1.893 1.640 -7.484 1.00 0.00 O ATOM 444 CB ASP B 10 0.827 4.425 -8.632 1.00 0.00 C ATOM 445 CG ASP B 10 1.392 5.278 -9.752 1.00 0.00 C ATOM 446 OD1 ASP B 10 2.408 4.872 -10.353 1.00 0.00 O ATOM 447 OD2 ASP B 10 0.817 6.352 -10.028 1.00 0.00 O ATOM 0 H ASP B 10 -1.151 3.637 -9.897 1.00 0.00 H new ATOM 0 HA ASP B 10 1.420 2.702 -9.764 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.134 4.833 -8.318 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.492 4.476 -7.770 1.00 0.00 H new ATOM 452 N LEU B 11 -0.330 1.768 -7.184 1.00 0.00 N ATOM 453 CA LEU B 11 -0.313 0.907 -6.015 1.00 0.00 C ATOM 454 C LEU B 11 -0.141 -0.536 -6.426 1.00 0.00 C ATOM 455 O LEU B 11 0.914 -1.113 -6.209 1.00 0.00 O ATOM 456 CB LEU B 11 -1.583 1.083 -5.189 1.00 0.00 C ATOM 457 CG LEU B 11 -1.729 2.456 -4.534 1.00 0.00 C ATOM 458 CD1 LEU B 11 -3.172 2.903 -4.567 1.00 0.00 C ATOM 459 CD2 LEU B 11 -1.212 2.433 -3.103 1.00 0.00 C ATOM 0 H LEU B 11 -1.254 2.108 -7.450 1.00 0.00 H new ATOM 0 HA LEU B 11 0.535 1.194 -5.393 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.446 0.907 -5.831 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.604 0.320 -4.411 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.129 3.169 -5.100 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.260 3.882 -4.097 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.510 2.965 -5.601 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.788 2.184 -4.027 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.327 3.422 -2.659 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.780 1.706 -2.523 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.158 2.155 -3.101 1.00 0.00 H new ATOM 471 N VAL B 12 -1.171 -1.112 -7.034 1.00 0.00 N ATOM 472 CA VAL B 12 -1.116 -2.496 -7.484 1.00 0.00 C ATOM 473 C VAL B 12 0.243 -2.831 -8.079 1.00 0.00 C ATOM 474 O VAL B 12 0.836 -3.858 -7.752 1.00 0.00 O ATOM 475 CB VAL B 12 -2.201 -2.786 -8.530 1.00 0.00 C ATOM 476 CG1 VAL B 12 -3.560 -2.950 -7.868 1.00 0.00 C ATOM 477 CG2 VAL B 12 -2.241 -1.689 -9.583 1.00 0.00 C ATOM 0 H VAL B 12 -2.055 -0.641 -7.227 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.287 -3.118 -6.606 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.952 -3.724 -9.026 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.313 -3.155 -8.629 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.523 -3.779 -7.162 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.820 -2.034 -7.338 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.017 -1.915 -10.314 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.459 -0.734 -9.105 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.275 -1.631 -10.085 1.00 0.00 H new ATOM 487 N GLU B 13 0.740 -1.952 -8.937 1.00 0.00 N ATOM 488 CA GLU B 13 2.035 -2.157 -9.559 1.00 0.00 C ATOM 489 C GLU B 13 3.117 -2.291 -8.498 1.00 0.00 C ATOM 490 O GLU B 13 3.900 -3.243 -8.507 1.00 0.00 O ATOM 491 CB GLU B 13 2.358 -0.998 -10.503 1.00 0.00 C ATOM 492 CG GLU B 13 1.592 -1.050 -11.815 1.00 0.00 C ATOM 493 CD GLU B 13 2.415 -0.559 -12.990 1.00 0.00 C ATOM 494 OE1 GLU B 13 3.405 0.166 -12.760 1.00 0.00 O ATOM 495 OE2 GLU B 13 2.069 -0.899 -14.141 1.00 0.00 O ATOM 0 H GLU B 13 0.266 -1.093 -9.216 1.00 0.00 H new ATOM 0 HA GLU B 13 2.001 -3.080 -10.138 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.136 -0.057 -9.999 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.427 -1.001 -10.716 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.271 -2.074 -12.004 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.690 -0.444 -11.729 1.00 0.00 H new ATOM 502 N ALA B 14 3.138 -1.346 -7.569 1.00 0.00 N ATOM 503 CA ALA B 14 4.112 -1.372 -6.488 1.00 0.00 C ATOM 504 C ALA B 14 3.686 -2.352 -5.403 1.00 0.00 C ATOM 505 O ALA B 14 4.483 -2.729 -4.546 1.00 0.00 O ATOM 506 CB ALA B 14 4.292 0.020 -5.902 1.00 0.00 C ATOM 0 H ALA B 14 2.495 -0.555 -7.542 1.00 0.00 H new ATOM 0 HA ALA B 14 5.067 -1.705 -6.896 1.00 0.00 H new ATOM 0 HB1 ALA B 14 5.024 -0.017 -5.095 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.643 0.699 -6.679 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.339 0.377 -5.512 1.00 0.00 H new ATOM 512 N LEU B 15 2.414 -2.742 -5.441 1.00 0.00 N ATOM 513 CA LEU B 15 1.855 -3.658 -4.462 1.00 0.00 C ATOM 514 C LEU B 15 2.122 -5.117 -4.825 1.00 0.00 C ATOM 515 O LEU B 15 2.818 -5.819 -4.095 1.00 0.00 O ATOM 516 CB LEU B 15 0.352 -3.420 -4.318 1.00 0.00 C ATOM 517 CG LEU B 15 -0.135 -3.100 -2.900 1.00 0.00 C ATOM 518 CD1 LEU B 15 -1.615 -3.394 -2.783 1.00 0.00 C ATOM 519 CD2 LEU B 15 0.645 -3.890 -1.856 1.00 0.00 C ATOM 0 H LEU B 15 1.749 -2.431 -6.149 1.00 0.00 H new ATOM 0 HA LEU B 15 2.348 -3.461 -3.510 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.068 -2.598 -4.975 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.174 -4.307 -4.672 1.00 0.00 H new ATOM 0 HG LEU B 15 0.036 -2.040 -2.713 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.953 -3.164 -1.773 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.165 -2.782 -3.498 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.794 -4.448 -2.994 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.276 -3.641 -0.861 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.514 -4.957 -2.035 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.703 -3.638 -1.924 1.00 0.00 H new ATOM 531 N TYR B 16 1.568 -5.595 -5.940 1.00 0.00 N ATOM 532 CA TYR B 16 1.791 -6.981 -6.315 1.00 0.00 C ATOM 533 C TYR B 16 3.282 -7.269 -6.449 1.00 0.00 C ATOM 534 O TYR B 16 3.706 -8.422 -6.380 1.00 0.00 O ATOM 535 CB TYR B 16 1.031 -7.381 -7.584 1.00 0.00 C ATOM 536 CG TYR B 16 1.245 -6.526 -8.810 1.00 0.00 C ATOM 537 CD1 TYR B 16 2.482 -6.455 -9.440 1.00 0.00 C ATOM 538 CD2 TYR B 16 0.185 -5.824 -9.365 1.00 0.00 C ATOM 539 CE1 TYR B 16 2.651 -5.698 -10.585 1.00 0.00 C ATOM 540 CE2 TYR B 16 0.345 -5.072 -10.510 1.00 0.00 C ATOM 541 CZ TYR B 16 1.580 -5.012 -11.117 1.00 0.00 C ATOM 542 OH TYR B 16 1.746 -4.262 -12.259 1.00 0.00 O ATOM 0 H TYR B 16 0.980 -5.058 -6.578 1.00 0.00 H new ATOM 0 HA TYR B 16 1.389 -7.597 -5.511 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.305 -8.406 -7.834 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -0.035 -7.383 -7.354 1.00 0.00 H new ATOM 0 HD1 TYR B 16 3.321 -6.998 -9.030 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.785 -5.867 -8.891 1.00 0.00 H new ATOM 0 HE1 TYR B 16 3.619 -5.644 -11.061 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -0.493 -4.534 -10.928 1.00 0.00 H new ATOM 0 HH TYR B 16 0.906 -4.242 -12.763 1.00 0.00 H new ATOM 552 N LEU B 17 4.082 -6.215 -6.605 1.00 0.00 N ATOM 553 CA LEU B 17 5.523 -6.376 -6.706 1.00 0.00 C ATOM 554 C LEU B 17 6.118 -6.640 -5.323 1.00 0.00 C ATOM 555 O LEU B 17 7.043 -7.436 -5.171 1.00 0.00 O ATOM 556 CB LEU B 17 6.167 -5.133 -7.323 1.00 0.00 C ATOM 557 CG LEU B 17 6.709 -5.329 -8.736 1.00 0.00 C ATOM 558 CD1 LEU B 17 5.612 -5.849 -9.647 1.00 0.00 C ATOM 559 CD2 LEU B 17 7.286 -4.029 -9.273 1.00 0.00 C ATOM 0 H LEU B 17 3.756 -5.250 -6.663 1.00 0.00 H new ATOM 0 HA LEU B 17 5.729 -7.228 -7.354 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.431 -4.329 -7.339 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.982 -4.805 -6.678 1.00 0.00 H new ATOM 0 HG LEU B 17 7.512 -6.066 -8.704 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.009 -5.986 -10.653 1.00 0.00 H new ATOM 0 HD12 LEU B 17 5.247 -6.804 -9.268 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.792 -5.132 -9.675 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.667 -4.189 -10.281 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.507 -3.267 -9.297 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.098 -3.697 -8.626 1.00 0.00 H new ATOM 571 N VAL B 18 5.569 -5.957 -4.318 1.00 0.00 N ATOM 572 CA VAL B 18 6.031 -6.105 -2.939 1.00 0.00 C ATOM 573 C VAL B 18 5.479 -7.374 -2.305 1.00 0.00 C ATOM 574 O VAL B 18 6.181 -8.075 -1.577 1.00 0.00 O ATOM 575 CB VAL B 18 5.620 -4.903 -2.063 1.00 0.00 C ATOM 576 CG1 VAL B 18 6.466 -3.689 -2.391 1.00 0.00 C ATOM 577 CG2 VAL B 18 4.145 -4.583 -2.226 1.00 0.00 C ATOM 0 H VAL B 18 4.802 -5.295 -4.434 1.00 0.00 H new ATOM 0 HA VAL B 18 7.119 -6.159 -2.986 1.00 0.00 H new ATOM 0 HB VAL B 18 5.792 -5.175 -1.022 1.00 0.00 H new ATOM 0 HG11 VAL B 18 6.161 -2.852 -1.763 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.516 -3.917 -2.207 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.331 -3.424 -3.440 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.886 -3.732 -1.596 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.938 -4.340 -3.268 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.550 -5.447 -1.930 1.00 0.00 H new ATOM 587 N CYS B 19 4.216 -7.658 -2.584 1.00 0.00 N ATOM 588 CA CYS B 19 3.557 -8.836 -2.042 1.00 0.00 C ATOM 589 C CYS B 19 3.959 -10.081 -2.815 1.00 0.00 C ATOM 590 O CYS B 19 4.519 -11.023 -2.254 1.00 0.00 O ATOM 591 CB CYS B 19 2.044 -8.656 -2.087 1.00 0.00 C ATOM 592 SG CYS B 19 1.476 -7.023 -1.521 1.00 0.00 S ATOM 0 H CYS B 19 3.624 -7.085 -3.186 1.00 0.00 H new ATOM 0 HA CYS B 19 3.870 -8.960 -1.005 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.700 -8.815 -3.109 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.578 -9.425 -1.471 1.00 0.00 H new ATOM 597 N GLY B 20 3.674 -10.074 -4.108 1.00 0.00 N ATOM 598 CA GLY B 20 4.013 -11.202 -4.953 1.00 0.00 C ATOM 599 C GLY B 20 3.474 -12.515 -4.422 1.00 0.00 C ATOM 600 O GLY B 20 4.138 -13.193 -3.636 1.00 0.00 O ATOM 0 H GLY B 20 3.212 -9.303 -4.590 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.619 -11.031 -5.955 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.097 -11.269 -5.044 1.00 0.00 H new ATOM 604 N GLU B 21 2.267 -12.875 -4.856 1.00 0.00 N ATOM 605 CA GLU B 21 1.625 -14.121 -4.432 1.00 0.00 C ATOM 606 C GLU B 21 1.026 -14.011 -3.030 1.00 0.00 C ATOM 607 O GLU B 21 0.432 -14.967 -2.531 1.00 0.00 O ATOM 608 CB GLU B 21 2.619 -15.287 -4.476 1.00 0.00 C ATOM 609 CG GLU B 21 3.466 -15.322 -5.738 1.00 0.00 C ATOM 610 CD GLU B 21 4.902 -15.724 -5.464 1.00 0.00 C ATOM 611 OE1 GLU B 21 5.603 -14.974 -4.752 1.00 0.00 O ATOM 612 OE2 GLU B 21 5.326 -16.789 -5.960 1.00 0.00 O ATOM 0 H GLU B 21 1.710 -12.319 -5.505 1.00 0.00 H new ATOM 0 HA GLU B 21 0.812 -14.311 -5.133 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.277 -15.225 -3.609 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.069 -16.225 -4.392 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.025 -16.022 -6.448 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.451 -14.339 -6.209 1.00 0.00 H new ATOM 619 N ARG B 22 1.176 -12.852 -2.393 1.00 0.00 N ATOM 620 CA ARG B 22 0.638 -12.653 -1.053 1.00 0.00 C ATOM 621 C ARG B 22 -0.786 -12.094 -1.103 1.00 0.00 C ATOM 622 O ARG B 22 -1.431 -11.935 -0.066 1.00 0.00 O ATOM 623 CB ARG B 22 1.546 -11.716 -0.254 1.00 0.00 C ATOM 624 CG ARG B 22 2.460 -12.441 0.721 1.00 0.00 C ATOM 625 CD ARG B 22 3.347 -11.468 1.480 1.00 0.00 C ATOM 626 NE ARG B 22 4.647 -11.293 0.835 1.00 0.00 N ATOM 627 CZ ARG B 22 5.698 -10.729 1.426 1.00 0.00 C ATOM 628 NH1 ARG B 22 5.607 -10.284 2.673 1.00 0.00 N ATOM 629 NH2 ARG B 22 6.842 -10.608 0.767 1.00 0.00 N ATOM 0 H ARG B 22 1.662 -12.043 -2.781 1.00 0.00 H new ATOM 0 HA ARG B 22 0.601 -13.623 -0.557 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.155 -11.135 -0.947 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.928 -11.008 0.298 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.859 -13.014 1.427 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.081 -13.154 0.178 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.846 -10.503 1.553 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.493 -11.829 2.498 1.00 0.00 H new ATOM 0 HE ARG B 22 4.755 -11.622 -0.124 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.728 -10.373 3.184 1.00 0.00 H new ATOM 0 HH12 ARG B 22 6.416 -9.853 3.121 1.00 0.00 H new ATOM 0 HH21 ARG B 22 6.916 -10.947 -0.192 1.00 0.00 H new ATOM 0 HH22 ARG B 22 7.648 -10.176 1.219 1.00 0.00 H new ATOM 643 N GLY B 23 -1.274 -11.802 -2.309 1.00 0.00 N ATOM 644 CA GLY B 23 -2.618 -11.269 -2.461 1.00 0.00 C ATOM 645 C GLY B 23 -2.846 -10.022 -1.630 1.00 0.00 C ATOM 646 O GLY B 23 -3.015 -10.102 -0.413 1.00 0.00 O ATOM 0 H GLY B 23 -0.762 -11.925 -3.182 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.798 -11.039 -3.511 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.342 -12.031 -2.173 1.00 0.00 H new ATOM 650 N PHE B 24 -2.847 -8.864 -2.283 1.00 0.00 N ATOM 651 CA PHE B 24 -3.051 -7.602 -1.583 1.00 0.00 C ATOM 652 C PHE B 24 -4.532 -7.293 -1.405 1.00 0.00 C ATOM 653 O PHE B 24 -5.396 -8.062 -1.825 1.00 0.00 O ATOM 654 CB PHE B 24 -2.366 -6.453 -2.327 1.00 0.00 C ATOM 655 CG PHE B 24 -2.627 -6.423 -3.810 1.00 0.00 C ATOM 656 CD1 PHE B 24 -3.914 -6.533 -4.317 1.00 0.00 C ATOM 657 CD2 PHE B 24 -1.577 -6.261 -4.698 1.00 0.00 C ATOM 658 CE1 PHE B 24 -4.143 -6.488 -5.679 1.00 0.00 C ATOM 659 CE2 PHE B 24 -1.801 -6.212 -6.060 1.00 0.00 C ATOM 660 CZ PHE B 24 -3.085 -6.327 -6.551 1.00 0.00 C ATOM 0 H PHE B 24 -2.710 -8.774 -3.290 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.603 -7.704 -0.594 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.696 -5.509 -1.894 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.291 -6.520 -2.162 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.746 -6.655 -3.639 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.569 -6.172 -4.320 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.149 -6.579 -6.061 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.972 -6.084 -6.740 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.262 -6.291 -7.616 1.00 0.00 H new ATOM 670 N PHE B 25 -4.812 -6.155 -0.779 1.00 0.00 N ATOM 671 CA PHE B 25 -6.185 -5.730 -0.541 1.00 0.00 C ATOM 672 C PHE B 25 -6.635 -4.720 -1.599 1.00 0.00 C ATOM 673 O PHE B 25 -7.292 -5.090 -2.572 1.00 0.00 O ATOM 674 CB PHE B 25 -6.318 -5.136 0.864 1.00 0.00 C ATOM 675 CG PHE B 25 -7.734 -4.819 1.253 1.00 0.00 C ATOM 676 CD1 PHE B 25 -8.630 -5.833 1.548 1.00 0.00 C ATOM 677 CD2 PHE B 25 -8.168 -3.504 1.326 1.00 0.00 C ATOM 678 CE1 PHE B 25 -9.932 -5.545 1.909 1.00 0.00 C ATOM 679 CE2 PHE B 25 -9.469 -3.209 1.686 1.00 0.00 C ATOM 680 CZ PHE B 25 -10.352 -4.231 1.977 1.00 0.00 C ATOM 0 H PHE B 25 -4.105 -5.510 -0.427 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.833 -6.603 -0.614 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -5.900 -5.837 1.587 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.722 -4.225 0.922 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.307 -6.862 1.495 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.482 -2.702 1.099 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.620 -6.346 2.138 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.795 -2.181 1.740 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.370 -4.003 2.257 1.00 0.00 H new ATOM 690 N TYR B 26 -6.274 -3.448 -1.407 1.00 0.00 N ATOM 691 CA TYR B 26 -6.639 -2.382 -2.348 1.00 0.00 C ATOM 692 C TYR B 26 -8.054 -2.577 -2.892 1.00 0.00 C ATOM 693 O TYR B 26 -8.237 -2.996 -4.035 1.00 0.00 O ATOM 694 CB TYR B 26 -5.645 -2.330 -3.509 1.00 0.00 C ATOM 695 CG TYR B 26 -5.921 -1.207 -4.485 1.00 0.00 C ATOM 696 CD1 TYR B 26 -6.401 0.020 -4.042 1.00 0.00 C ATOM 697 CD2 TYR B 26 -5.703 -1.374 -5.845 1.00 0.00 C ATOM 698 CE1 TYR B 26 -6.655 1.049 -4.929 1.00 0.00 C ATOM 699 CE2 TYR B 26 -5.955 -0.349 -6.739 1.00 0.00 C ATOM 700 CZ TYR B 26 -6.430 0.860 -6.275 1.00 0.00 C ATOM 701 OH TYR B 26 -6.680 1.883 -7.162 1.00 0.00 O ATOM 0 H TYR B 26 -5.728 -3.130 -0.607 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.608 -1.439 -1.803 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.637 -2.216 -3.110 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.671 -3.280 -4.043 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.578 0.172 -2.988 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.331 -2.319 -6.211 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.028 1.996 -4.569 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.781 -0.495 -7.795 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.714 2.735 -6.678 1.00 0.00 H new ATOM 711 N THR B 27 -9.051 -2.278 -2.068 1.00 0.00 N ATOM 712 CA THR B 27 -10.443 -2.430 -2.475 1.00 0.00 C ATOM 713 C THR B 27 -11.215 -1.126 -2.305 1.00 0.00 C ATOM 714 O THR B 27 -10.681 -0.134 -1.809 1.00 0.00 O ATOM 715 CB THR B 27 -11.112 -3.541 -1.667 1.00 0.00 C ATOM 716 OG1 THR B 27 -11.328 -3.128 -0.329 1.00 0.00 O ATOM 717 CG2 THR B 27 -10.303 -4.820 -1.630 1.00 0.00 C ATOM 0 H THR B 27 -8.923 -1.930 -1.118 1.00 0.00 H new ATOM 0 HA THR B 27 -10.455 -2.697 -3.532 1.00 0.00 H new ATOM 0 HB THR B 27 -12.056 -3.741 -2.174 1.00 0.00 H new ATOM 0 HG1 THR B 27 -10.661 -3.546 0.254 1.00 0.00 H new ATOM 0 HG21 THR B 27 -10.833 -5.569 -1.041 1.00 0.00 H new ATOM 0 HG22 THR B 27 -10.162 -5.191 -2.645 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.331 -4.623 -1.177 1.00 0.00 H new