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 Set 1.1: A 5 GLN : amide:sc= -0.0049 K(o=0.029,f=-5.4!) USER MOD Set 1.2: A 19 TYR OH : rot -6:sc= 0.0343 USER MOD Single : A 8 THR OG1 : rot -84:sc= 0.783 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= -1.65! C(o=-1.7!,f=-9.6!) USER MOD Single : A 18 ASN : amide:sc= -1.52! C(o=-1.5!,f=-1.1!) USER MOD Single : A 21 ASN : amide:sc= 0.21 X(o=0.21,f=0) USER MOD Single : B 4 GLN : amide:sc= -0.37 K(o=-0.37,f=-3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -0.305 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.921 3.337 3.356 1.00 0.00 N ATOM 11 CA ILE A 2 -5.678 2.565 3.101 1.00 0.00 C ATOM 12 C ILE A 2 -4.875 3.257 2.009 1.00 0.00 C ATOM 13 O ILE A 2 -3.712 3.570 2.167 1.00 0.00 O ATOM 14 CB ILE A 2 -6.048 1.159 2.637 1.00 0.00 C ATOM 15 CG1 ILE A 2 -6.569 0.360 3.829 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.813 0.471 2.057 1.00 0.00 C ATOM 17 CD1 ILE A 2 -5.540 0.406 4.957 1.00 0.00 C ATOM 0 HA ILE A 2 -5.085 2.508 4.014 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.820 1.216 1.870 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.518 0.772 4.171 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.757 -0.673 3.535 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.078 -0.533 1.726 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.440 1.046 1.209 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.039 0.408 2.822 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.909 -0.164 5.810 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.601 -0.026 4.611 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.374 1.441 5.256 1.00 0.00 H new ATOM 29 N VAL A 3 -5.501 3.488 0.900 1.00 0.00 N ATOM 30 CA VAL A 3 -4.800 4.156 -0.229 1.00 0.00 C ATOM 31 C VAL A 3 -4.434 5.576 0.181 1.00 0.00 C ATOM 32 O VAL A 3 -3.292 5.978 0.106 1.00 0.00 O ATOM 33 CB VAL A 3 -5.712 4.204 -1.459 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.992 4.928 -2.593 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.047 2.784 -1.912 1.00 0.00 C ATOM 0 H VAL A 3 -6.475 3.243 0.721 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.899 3.594 -0.475 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.631 4.731 -1.202 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.638 4.964 -3.470 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.749 5.943 -2.280 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.074 4.395 -2.840 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.696 2.825 -2.787 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.128 2.257 -2.166 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.557 2.256 -1.106 1.00 0.00 H new ATOM 45 N GLU A 4 -5.402 6.330 0.617 1.00 0.00 N ATOM 46 CA GLU A 4 -5.139 7.739 1.043 1.00 0.00 C ATOM 47 C GLU A 4 -3.807 7.810 1.781 1.00 0.00 C ATOM 48 O GLU A 4 -3.108 8.801 1.735 1.00 0.00 O ATOM 49 CB GLU A 4 -6.257 8.215 1.974 1.00 0.00 C ATOM 50 CG GLU A 4 -7.614 7.952 1.323 1.00 0.00 C ATOM 51 CD GLU A 4 -8.714 8.617 2.151 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.855 8.259 3.309 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.398 9.472 1.614 1.00 0.00 O ATOM 0 H GLU A 4 -6.374 6.031 0.699 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.104 8.378 0.161 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.194 7.695 2.930 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.142 9.279 2.182 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.623 8.343 0.306 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.794 6.879 1.254 1.00 0.00 H new ATOM 60 N GLN A 5 -3.452 6.757 2.454 1.00 0.00 N ATOM 61 CA GLN A 5 -2.162 6.747 3.195 1.00 0.00 C ATOM 62 C GLN A 5 -1.013 6.741 2.186 1.00 0.00 C ATOM 63 O GLN A 5 -0.410 7.762 1.921 1.00 0.00 O ATOM 64 CB GLN A 5 -2.092 5.502 4.082 1.00 0.00 C ATOM 65 CG GLN A 5 -3.080 5.657 5.241 1.00 0.00 C ATOM 66 CD GLN A 5 -2.569 4.889 6.460 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.469 4.373 6.450 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.326 4.793 7.520 1.00 0.00 N ATOM 0 H GLN A 5 -4.000 5.899 2.524 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.086 7.632 3.826 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.331 4.612 3.500 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.080 5.370 4.465 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.202 6.711 5.489 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.061 5.282 4.948 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.249 5.226 7.528 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.994 4.285 8.340 1.00 0.00 H new ATOM 77 N CYS A 6 -0.709 5.610 1.606 1.00 0.00 N ATOM 78 CA CYS A 6 0.398 5.574 0.608 1.00 0.00 C ATOM 79 C CYS A 6 0.072 6.559 -0.513 1.00 0.00 C ATOM 80 O CYS A 6 0.946 7.079 -1.179 1.00 0.00 O ATOM 81 CB CYS A 6 0.521 4.168 0.004 1.00 0.00 C ATOM 82 SG CYS A 6 2.248 3.596 -0.019 1.00 0.00 S ATOM 0 H CYS A 6 -1.174 4.719 1.778 1.00 0.00 H new ATOM 0 HA CYS A 6 1.335 5.838 1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.086 3.470 0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.125 4.172 -1.012 1.00 0.00 H new ATOM 87 N CYS A 7 -1.190 6.803 -0.734 1.00 0.00 N ATOM 88 CA CYS A 7 -1.605 7.732 -1.819 1.00 0.00 C ATOM 89 C CYS A 7 -1.174 9.168 -1.493 1.00 0.00 C ATOM 90 O CYS A 7 -0.397 9.764 -2.214 1.00 0.00 O ATOM 91 CB CYS A 7 -3.128 7.652 -1.987 1.00 0.00 C ATOM 92 SG CYS A 7 -3.714 9.040 -2.995 1.00 0.00 S ATOM 0 H CYS A 7 -1.958 6.393 -0.203 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.120 7.442 -2.751 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.401 6.708 -2.459 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.611 7.671 -1.010 1.00 0.00 H new ATOM 97 N THR A 8 -1.671 9.737 -0.429 1.00 0.00 N ATOM 98 CA THR A 8 -1.281 11.137 -0.092 1.00 0.00 C ATOM 99 C THR A 8 0.076 11.145 0.618 1.00 0.00 C ATOM 100 O THR A 8 0.370 10.291 1.431 1.00 0.00 O ATOM 101 CB THR A 8 -2.339 11.756 0.825 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.416 11.008 2.030 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.699 11.745 0.123 1.00 0.00 C ATOM 0 H THR A 8 -2.326 9.298 0.218 1.00 0.00 H new ATOM 0 HA THR A 8 -1.208 11.718 -1.011 1.00 0.00 H new ATOM 0 HB THR A 8 -2.063 12.785 1.055 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.009 10.239 1.900 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.450 12.186 0.778 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.637 12.323 -0.799 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.980 10.718 -0.111 1.00 0.00 H new ATOM 111 N SER A 9 0.904 12.110 0.318 1.00 0.00 N ATOM 112 CA SER A 9 2.244 12.185 0.973 1.00 0.00 C ATOM 113 C SER A 9 3.125 11.036 0.474 1.00 0.00 C ATOM 114 O SER A 9 2.727 10.259 -0.371 1.00 0.00 O ATOM 115 CB SER A 9 2.074 12.080 2.489 1.00 0.00 C ATOM 116 OG SER A 9 2.597 13.253 3.101 1.00 0.00 O ATOM 0 H SER A 9 0.710 12.852 -0.354 1.00 0.00 H new ATOM 0 HA SER A 9 2.717 13.135 0.725 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.020 11.963 2.741 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.592 11.198 2.865 1.00 0.00 H new ATOM 0 HG SER A 9 2.489 13.191 4.073 1.00 0.00 H new ATOM 122 N ILE A 10 4.320 10.921 0.988 1.00 0.00 N ATOM 123 CA ILE A 10 5.220 9.817 0.540 1.00 0.00 C ATOM 124 C ILE A 10 5.162 8.692 1.570 1.00 0.00 C ATOM 125 O ILE A 10 5.327 8.915 2.753 1.00 0.00 O ATOM 126 CB ILE A 10 6.673 10.310 0.405 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.758 11.820 0.651 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.183 10.006 -1.006 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.879 12.546 -0.364 1.00 0.00 C ATOM 0 H ILE A 10 4.712 11.541 1.697 1.00 0.00 H new ATOM 0 HA ILE A 10 4.887 9.462 -0.436 1.00 0.00 H new ATOM 0 HB ILE A 10 7.284 9.796 1.147 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.432 12.054 1.665 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.791 12.157 0.562 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.211 10.354 -1.104 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.145 8.931 -1.183 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.556 10.516 -1.737 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.937 13.621 -0.192 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.226 12.320 -1.373 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.846 12.216 -0.253 1.00 0.00 H new ATOM 141 N CYS A 11 4.915 7.486 1.139 1.00 0.00 N ATOM 142 CA CYS A 11 4.832 6.362 2.115 1.00 0.00 C ATOM 143 C CYS A 11 6.060 5.462 2.010 1.00 0.00 C ATOM 144 O CYS A 11 6.877 5.594 1.121 1.00 0.00 O ATOM 145 CB CYS A 11 3.589 5.513 1.837 1.00 0.00 C ATOM 146 SG CYS A 11 3.395 5.254 0.060 1.00 0.00 S ATOM 0 H CYS A 11 4.768 7.231 0.162 1.00 0.00 H new ATOM 0 HA CYS A 11 4.779 6.793 3.115 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.675 4.552 2.345 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.705 6.008 2.238 1.00 0.00 H new ATOM 151 N SER A 12 6.169 4.527 2.911 1.00 0.00 N ATOM 152 CA SER A 12 7.310 3.576 2.883 1.00 0.00 C ATOM 153 C SER A 12 6.769 2.209 2.465 1.00 0.00 C ATOM 154 O SER A 12 5.920 1.648 3.121 1.00 0.00 O ATOM 155 CB SER A 12 7.935 3.479 4.275 1.00 0.00 C ATOM 156 OG SER A 12 9.108 4.280 4.321 1.00 0.00 O ATOM 0 H SER A 12 5.508 4.381 3.674 1.00 0.00 H new ATOM 0 HA SER A 12 8.072 3.916 2.182 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.223 3.813 5.030 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.180 2.442 4.505 1.00 0.00 H new ATOM 0 HG SER A 12 9.510 4.221 5.213 1.00 0.00 H new ATOM 162 N LEU A 13 7.232 1.676 1.374 1.00 0.00 N ATOM 163 CA LEU A 13 6.720 0.353 0.918 1.00 0.00 C ATOM 164 C LEU A 13 6.600 -0.599 2.099 1.00 0.00 C ATOM 165 O LEU A 13 5.725 -1.441 2.150 1.00 0.00 O ATOM 166 CB LEU A 13 7.678 -0.223 -0.116 1.00 0.00 C ATOM 167 CG LEU A 13 7.242 0.254 -1.494 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.028 1.769 -1.458 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.319 -0.088 -2.522 1.00 0.00 C ATOM 0 H LEU A 13 7.943 2.097 0.776 1.00 0.00 H new ATOM 0 HA LEU A 13 5.733 0.481 0.473 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.698 0.099 0.091 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.673 -1.312 -0.073 1.00 0.00 H new ATOM 0 HG LEU A 13 6.312 -0.240 -1.774 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.716 2.116 -2.443 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.257 2.010 -0.727 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.959 2.261 -1.179 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.003 0.255 -3.507 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.252 0.404 -2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.471 -1.167 -2.545 1.00 0.00 H new ATOM 181 N TYR A 14 7.466 -0.464 3.048 1.00 0.00 N ATOM 182 CA TYR A 14 7.402 -1.352 4.240 1.00 0.00 C ATOM 183 C TYR A 14 6.150 -1.000 5.040 1.00 0.00 C ATOM 184 O TYR A 14 5.515 -1.851 5.632 1.00 0.00 O ATOM 185 CB TYR A 14 8.642 -1.139 5.108 1.00 0.00 C ATOM 186 CG TYR A 14 8.511 -1.964 6.363 1.00 0.00 C ATOM 187 CD1 TYR A 14 8.086 -3.298 6.281 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.808 -1.399 7.610 1.00 0.00 C ATOM 189 CE1 TYR A 14 7.956 -4.065 7.446 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.679 -2.167 8.775 1.00 0.00 C ATOM 191 CZ TYR A 14 8.254 -3.500 8.693 1.00 0.00 C ATOM 192 OH TYR A 14 8.123 -4.255 9.841 1.00 0.00 O ATOM 0 H TYR A 14 8.220 0.223 3.056 1.00 0.00 H new ATOM 0 HA TYR A 14 7.365 -2.395 3.926 1.00 0.00 H new ATOM 0 HB2 TYR A 14 9.539 -1.427 4.560 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.748 -0.084 5.360 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.859 -3.734 5.319 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.136 -0.372 7.673 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.626 -5.091 7.383 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.907 -1.731 9.737 1.00 0.00 H new ATOM 0 HH TYR A 14 8.370 -3.713 10.619 1.00 0.00 H new ATOM 202 N GLN A 15 5.775 0.248 5.033 1.00 0.00 N ATOM 203 CA GLN A 15 4.549 0.669 5.766 1.00 0.00 C ATOM 204 C GLN A 15 3.352 0.292 4.908 1.00 0.00 C ATOM 205 O GLN A 15 2.278 -0.007 5.393 1.00 0.00 O ATOM 206 CB GLN A 15 4.570 2.189 5.971 1.00 0.00 C ATOM 207 CG GLN A 15 5.450 2.572 7.172 1.00 0.00 C ATOM 208 CD GLN A 15 6.572 1.547 7.370 1.00 0.00 C ATOM 209 OE1 GLN A 15 7.494 1.479 6.581 1.00 0.00 O ATOM 210 NE2 GLN A 15 6.531 0.743 8.397 1.00 0.00 N ATOM 0 H GLN A 15 6.267 0.998 4.549 1.00 0.00 H new ATOM 0 HA GLN A 15 4.497 0.183 6.740 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.946 2.676 5.071 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.555 2.552 6.129 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.879 3.562 7.014 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.839 2.629 8.073 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.757 0.800 9.059 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.273 0.057 8.538 1.00 0.00 H new ATOM 219 N LEU A 16 3.554 0.299 3.627 1.00 0.00 N ATOM 220 CA LEU A 16 2.467 -0.058 2.684 1.00 0.00 C ATOM 221 C LEU A 16 2.301 -1.581 2.670 1.00 0.00 C ATOM 222 O LEU A 16 1.314 -2.107 2.195 1.00 0.00 O ATOM 223 CB LEU A 16 2.852 0.439 1.289 1.00 0.00 C ATOM 224 CG LEU A 16 1.706 0.171 0.316 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.580 1.178 0.535 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.213 0.301 -1.115 1.00 0.00 C ATOM 0 H LEU A 16 4.441 0.541 3.185 1.00 0.00 H new ATOM 0 HA LEU A 16 1.527 0.402 2.989 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.074 1.506 1.320 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.757 -0.065 0.949 1.00 0.00 H new ATOM 0 HG LEU A 16 1.328 -0.836 0.489 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.230 0.976 -0.165 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.208 1.091 1.556 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.957 2.187 0.371 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.395 0.110 -1.810 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.597 1.309 -1.275 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.010 -0.422 -1.286 1.00 0.00 H new ATOM 238 N GLU A 17 3.263 -2.293 3.198 1.00 0.00 N ATOM 239 CA GLU A 17 3.166 -3.779 3.226 1.00 0.00 C ATOM 240 C GLU A 17 2.179 -4.199 4.314 1.00 0.00 C ATOM 241 O GLU A 17 1.785 -5.345 4.400 1.00 0.00 O ATOM 242 CB GLU A 17 4.541 -4.378 3.530 1.00 0.00 C ATOM 243 CG GLU A 17 4.405 -5.888 3.739 1.00 0.00 C ATOM 244 CD GLU A 17 5.771 -6.553 3.567 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.460 -6.209 2.621 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.104 -7.395 4.384 1.00 0.00 O ATOM 0 H GLU A 17 4.112 -1.907 3.611 1.00 0.00 H new ATOM 0 HA GLU A 17 2.821 -4.139 2.257 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.228 -4.174 2.709 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.963 -3.913 4.421 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.011 -6.094 4.734 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.695 -6.302 3.023 1.00 0.00 H new ATOM 253 N ASN A 18 1.770 -3.277 5.144 1.00 0.00 N ATOM 254 CA ASN A 18 0.804 -3.627 6.223 1.00 0.00 C ATOM 255 C ASN A 18 -0.605 -3.731 5.631 1.00 0.00 C ATOM 256 O ASN A 18 -1.574 -3.919 6.338 1.00 0.00 O ATOM 257 CB ASN A 18 0.830 -2.545 7.303 1.00 0.00 C ATOM 258 CG ASN A 18 -0.291 -2.801 8.312 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.135 -3.588 9.224 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.423 -2.164 8.187 1.00 0.00 N ATOM 0 H ASN A 18 2.062 -2.300 5.121 1.00 0.00 H new ATOM 0 HA ASN A 18 1.082 -4.584 6.665 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.795 -2.545 7.809 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.708 -1.561 6.850 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.176 -2.327 8.855 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.554 -1.503 7.421 1.00 0.00 H new ATOM 267 N TYR A 19 -0.723 -3.618 4.334 1.00 0.00 N ATOM 268 CA TYR A 19 -2.060 -3.718 3.689 1.00 0.00 C ATOM 269 C TYR A 19 -2.242 -5.138 3.166 1.00 0.00 C ATOM 270 O TYR A 19 -3.344 -5.606 2.960 1.00 0.00 O ATOM 271 CB TYR A 19 -2.134 -2.724 2.533 1.00 0.00 C ATOM 272 CG TYR A 19 -1.970 -1.305 3.070 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.983 -1.055 4.458 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.798 -0.236 2.181 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.824 0.251 4.938 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.636 1.069 2.666 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.651 1.312 4.043 1.00 0.00 C ATOM 278 OH TYR A 19 -1.490 2.596 4.518 1.00 0.00 O ATOM 0 H TYR A 19 0.055 -3.460 3.693 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.847 -3.488 4.407 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.354 -2.940 1.803 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.089 -2.821 2.017 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.116 -1.872 5.152 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.790 -0.418 1.117 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.835 0.439 6.001 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.499 1.888 1.975 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.610 2.603 5.491 1.00 0.00 H new ATOM 288 N CYS A 20 -1.156 -5.828 2.960 1.00 0.00 N ATOM 289 CA CYS A 20 -1.237 -7.226 2.460 1.00 0.00 C ATOM 290 C CYS A 20 -2.251 -8.005 3.298 1.00 0.00 C ATOM 291 O CYS A 20 -2.490 -7.689 4.447 1.00 0.00 O ATOM 292 CB CYS A 20 0.133 -7.889 2.588 1.00 0.00 C ATOM 293 SG CYS A 20 1.401 -6.803 1.897 1.00 0.00 S ATOM 0 H CYS A 20 -0.210 -5.480 3.118 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.548 -7.222 1.415 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.350 -8.098 3.636 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.135 -8.846 2.065 1.00 0.00 H new ATOM 298 N ASN A 21 -2.842 -9.024 2.738 1.00 0.00 N ATOM 299 CA ASN A 21 -3.833 -9.827 3.509 1.00 0.00 C ATOM 300 C ASN A 21 -4.744 -8.893 4.308 1.00 0.00 C ATOM 301 O ASN A 21 -4.982 -7.709 4.032 1.00 0.00 O ATOM 302 CB ASN A 21 -3.087 -10.755 4.470 1.00 0.00 C ATOM 303 CG ASN A 21 -3.318 -12.211 4.059 1.00 0.00 C ATOM 304 OD1 ASN A 21 -4.153 -12.890 4.625 1.00 0.00 O ATOM 305 ND2 ASN A 21 -2.607 -12.724 3.093 1.00 0.00 N ATOM 306 OXT ASN A 21 -5.356 -9.411 5.278 1.00 0.00 O ATOM 0 H ASN A 21 -2.682 -9.336 1.780 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.438 -10.417 2.821 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.021 -10.528 4.457 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.435 -10.595 5.490 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.752 -13.694 2.813 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.906 -12.155 2.618 1.00 0.00 H new ATOM 366 N GLN B 4 8.006 9.017 -4.016 1.00 0.00 N ATOM 367 CA GLN B 4 6.773 9.315 -4.798 1.00 0.00 C ATOM 368 C GLN B 4 5.543 8.859 -4.016 1.00 0.00 C ATOM 369 O GLN B 4 5.578 7.874 -3.305 1.00 0.00 O ATOM 370 CB GLN B 4 6.819 8.566 -6.131 1.00 0.00 C ATOM 371 CG GLN B 4 6.908 9.570 -7.280 1.00 0.00 C ATOM 372 CD GLN B 4 6.248 8.977 -8.527 1.00 0.00 C ATOM 373 OE1 GLN B 4 5.483 8.038 -8.434 1.00 0.00 O ATOM 374 NE2 GLN B 4 6.513 9.487 -9.700 1.00 0.00 N ATOM 0 HA GLN B 4 6.716 10.389 -4.978 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.678 7.895 -6.153 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.928 7.948 -6.243 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.415 10.501 -7.002 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.951 9.811 -7.487 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.155 10.275 -9.780 1.00 0.00 H new ATOM 0 HE22 GLN B 4 6.078 9.097 -10.536 1.00 0.00 H new ATOM 383 N ALA B 5 4.451 9.556 -4.151 1.00 0.00 N ATOM 384 CA ALA B 5 3.221 9.141 -3.424 1.00 0.00 C ATOM 385 C ALA B 5 2.782 7.778 -3.954 1.00 0.00 C ATOM 386 O ALA B 5 3.446 7.186 -4.783 1.00 0.00 O ATOM 387 CB ALA B 5 2.111 10.165 -3.651 1.00 0.00 C ATOM 0 H ALA B 5 4.357 10.391 -4.730 1.00 0.00 H new ATOM 0 HA ALA B 5 3.425 9.079 -2.355 1.00 0.00 H new ATOM 0 HB1 ALA B 5 1.214 9.854 -3.116 1.00 0.00 H new ATOM 0 HB2 ALA B 5 2.434 11.139 -3.283 1.00 0.00 H new ATOM 0 HB3 ALA B 5 1.892 10.234 -4.717 1.00 0.00 H new ATOM 393 N LEU B 6 1.681 7.263 -3.485 1.00 0.00 N ATOM 394 CA LEU B 6 1.234 5.929 -3.969 1.00 0.00 C ATOM 395 C LEU B 6 -0.281 5.925 -4.197 1.00 0.00 C ATOM 396 O LEU B 6 -1.034 5.403 -3.397 1.00 0.00 O ATOM 397 CB LEU B 6 1.594 4.877 -2.923 1.00 0.00 C ATOM 398 CG LEU B 6 2.660 3.953 -3.491 1.00 0.00 C ATOM 399 CD1 LEU B 6 2.066 3.195 -4.670 1.00 0.00 C ATOM 400 CD2 LEU B 6 3.852 4.785 -3.966 1.00 0.00 C ATOM 0 H LEU B 6 1.075 7.704 -2.793 1.00 0.00 H new ATOM 0 HA LEU B 6 1.730 5.704 -4.913 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.959 5.359 -2.016 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.709 4.304 -2.646 1.00 0.00 H new ATOM 0 HG LEU B 6 2.995 3.251 -2.727 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.818 2.527 -5.089 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.210 2.611 -4.333 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.744 3.904 -5.433 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.617 4.125 -4.374 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.525 5.481 -4.738 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.264 5.343 -3.125 1.00 0.00 H new ATOM 412 N CYS B 7 -0.740 6.509 -5.272 1.00 0.00 N ATOM 413 CA CYS B 7 -2.212 6.538 -5.527 1.00 0.00 C ATOM 414 C CYS B 7 -2.545 5.800 -6.828 1.00 0.00 C ATOM 415 O CYS B 7 -1.700 5.597 -7.678 1.00 0.00 O ATOM 416 CB CYS B 7 -2.679 7.990 -5.636 1.00 0.00 C ATOM 417 SG CYS B 7 -4.244 8.188 -4.748 1.00 0.00 S ATOM 0 H CYS B 7 -0.165 6.965 -5.981 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.722 6.043 -4.700 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.925 8.658 -5.220 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.805 8.265 -6.683 1.00 0.00 H new ATOM 422 N GLY B 8 -3.779 5.398 -6.988 1.00 0.00 N ATOM 423 CA GLY B 8 -4.177 4.674 -8.228 1.00 0.00 C ATOM 424 C GLY B 8 -3.434 3.341 -8.294 1.00 0.00 C ATOM 425 O GLY B 8 -2.866 2.892 -7.319 1.00 0.00 O ATOM 0 H GLY B 8 -4.529 5.541 -6.311 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.254 4.504 -8.234 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.944 5.277 -9.106 1.00 0.00 H new ATOM 429 N SER B 9 -3.426 2.703 -9.434 1.00 0.00 N ATOM 430 CA SER B 9 -2.708 1.403 -9.546 1.00 0.00 C ATOM 431 C SER B 9 -1.344 1.536 -8.879 1.00 0.00 C ATOM 432 O SER B 9 -0.783 0.573 -8.403 1.00 0.00 O ATOM 433 CB SER B 9 -2.525 1.037 -11.018 1.00 0.00 C ATOM 434 OG SER B 9 -3.250 -0.150 -11.301 1.00 0.00 O ATOM 0 H SER B 9 -3.883 3.025 -10.287 1.00 0.00 H new ATOM 0 HA SER B 9 -3.287 0.620 -9.056 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.875 1.851 -11.653 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.468 0.892 -11.240 1.00 0.00 H new ATOM 0 HG SER B 9 -3.136 -0.386 -12.245 1.00 0.00 H new ATOM 440 N ASP B 10 -0.814 2.724 -8.822 1.00 0.00 N ATOM 441 CA ASP B 10 0.504 2.902 -8.157 1.00 0.00 C ATOM 442 C ASP B 10 0.418 2.251 -6.776 1.00 0.00 C ATOM 443 O ASP B 10 1.266 1.472 -6.390 1.00 0.00 O ATOM 444 CB ASP B 10 0.821 4.391 -8.030 1.00 0.00 C ATOM 445 CG ASP B 10 0.579 5.084 -9.373 1.00 0.00 C ATOM 446 OD1 ASP B 10 0.906 4.494 -10.390 1.00 0.00 O ATOM 447 OD2 ASP B 10 0.076 6.196 -9.362 1.00 0.00 O ATOM 0 H ASP B 10 -1.232 3.573 -9.203 1.00 0.00 H new ATOM 0 HA ASP B 10 1.299 2.438 -8.740 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.196 4.842 -7.259 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.857 4.527 -7.720 1.00 0.00 H new ATOM 452 N LEU B 11 -0.630 2.537 -6.043 1.00 0.00 N ATOM 453 CA LEU B 11 -0.806 1.905 -4.702 1.00 0.00 C ATOM 454 C LEU B 11 -0.665 0.402 -4.870 1.00 0.00 C ATOM 455 O LEU B 11 0.318 -0.191 -4.472 1.00 0.00 O ATOM 456 CB LEU B 11 -2.206 2.232 -4.170 1.00 0.00 C ATOM 457 CG LEU B 11 -2.312 1.950 -2.668 1.00 0.00 C ATOM 458 CD1 LEU B 11 -1.575 0.680 -2.295 1.00 0.00 C ATOM 459 CD2 LEU B 11 -1.729 3.104 -1.880 1.00 0.00 C ATOM 0 H LEU B 11 -1.371 3.182 -6.317 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.061 2.279 -4.000 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.434 3.280 -4.362 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.948 1.641 -4.706 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.368 1.829 -2.428 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.668 0.507 -1.223 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.004 -0.162 -2.838 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.521 0.781 -2.556 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.809 2.894 -0.813 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.680 3.233 -2.146 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.277 4.017 -2.112 1.00 0.00 H new ATOM 471 N VAL B 12 -1.637 -0.217 -5.467 1.00 0.00 N ATOM 472 CA VAL B 12 -1.549 -1.680 -5.669 1.00 0.00 C ATOM 473 C VAL B 12 -0.189 -1.989 -6.272 1.00 0.00 C ATOM 474 O VAL B 12 0.399 -2.999 -5.994 1.00 0.00 O ATOM 475 CB VAL B 12 -2.649 -2.163 -6.612 1.00 0.00 C ATOM 476 CG1 VAL B 12 -3.989 -2.131 -5.892 1.00 0.00 C ATOM 477 CG2 VAL B 12 -2.721 -1.270 -7.839 1.00 0.00 C ATOM 0 H VAL B 12 -2.485 0.225 -5.822 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.674 -2.190 -4.714 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.420 -3.182 -6.924 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.773 -2.476 -6.566 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.949 -2.783 -5.019 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.207 -1.111 -5.574 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.509 -1.626 -8.502 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.939 -0.247 -7.532 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.766 -1.295 -8.364 1.00 0.00 H new ATOM 487 N GLU B 13 0.322 -1.112 -7.087 1.00 0.00 N ATOM 488 CA GLU B 13 1.654 -1.359 -7.694 1.00 0.00 C ATOM 489 C GLU B 13 2.711 -1.368 -6.590 1.00 0.00 C ATOM 490 O GLU B 13 3.653 -2.139 -6.628 1.00 0.00 O ATOM 491 CB GLU B 13 1.973 -0.257 -8.704 1.00 0.00 C ATOM 492 CG GLU B 13 1.774 -0.798 -10.122 1.00 0.00 C ATOM 493 CD GLU B 13 3.125 -0.860 -10.836 1.00 0.00 C ATOM 494 OE1 GLU B 13 4.128 -0.988 -10.153 1.00 0.00 O ATOM 495 OE2 GLU B 13 3.134 -0.776 -12.052 1.00 0.00 O ATOM 0 H GLU B 13 -0.125 -0.236 -7.358 1.00 0.00 H new ATOM 0 HA GLU B 13 1.651 -2.321 -8.207 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.326 0.604 -8.537 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.000 0.086 -8.574 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.324 -1.790 -10.085 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.087 -0.157 -10.675 1.00 0.00 H new ATOM 502 N ALA B 14 2.557 -0.541 -5.586 1.00 0.00 N ATOM 503 CA ALA B 14 3.557 -0.543 -4.480 1.00 0.00 C ATOM 504 C ALA B 14 3.211 -1.686 -3.531 1.00 0.00 C ATOM 505 O ALA B 14 4.031 -2.156 -2.767 1.00 0.00 O ATOM 506 CB ALA B 14 3.505 0.788 -3.732 1.00 0.00 C ATOM 0 H ALA B 14 1.792 0.126 -5.486 1.00 0.00 H new ATOM 0 HA ALA B 14 4.562 -0.676 -4.879 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.238 0.781 -2.925 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.732 1.602 -4.421 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.508 0.933 -3.316 1.00 0.00 H new ATOM 512 N LEU B 15 1.994 -2.137 -3.602 1.00 0.00 N ATOM 513 CA LEU B 15 1.535 -3.260 -2.745 1.00 0.00 C ATOM 514 C LEU B 15 1.836 -4.572 -3.469 1.00 0.00 C ATOM 515 O LEU B 15 2.461 -5.478 -2.952 1.00 0.00 O ATOM 516 CB LEU B 15 0.030 -3.149 -2.592 1.00 0.00 C ATOM 517 CG LEU B 15 -0.338 -2.155 -1.510 1.00 0.00 C ATOM 518 CD1 LEU B 15 -1.852 -2.063 -1.472 1.00 0.00 C ATOM 519 CD2 LEU B 15 0.171 -2.646 -0.160 1.00 0.00 C ATOM 0 H LEU B 15 1.283 -1.766 -4.232 1.00 0.00 H new ATOM 0 HA LEU B 15 2.032 -3.230 -1.775 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.413 -2.840 -3.539 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.387 -4.126 -2.349 1.00 0.00 H new ATOM 0 HG LEU B 15 0.108 -1.182 -1.718 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.154 -1.354 -0.702 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.220 -1.725 -2.441 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.271 -3.044 -1.246 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.097 -1.926 0.614 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.280 -3.611 0.070 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.255 -2.752 -0.197 1.00 0.00 H new ATOM 531 N TYR B 16 1.374 -4.655 -4.680 1.00 0.00 N ATOM 532 CA TYR B 16 1.582 -5.863 -5.520 1.00 0.00 C ATOM 533 C TYR B 16 3.039 -6.256 -5.505 1.00 0.00 C ATOM 534 O TYR B 16 3.389 -7.415 -5.591 1.00 0.00 O ATOM 535 CB TYR B 16 1.247 -5.516 -6.965 1.00 0.00 C ATOM 536 CG TYR B 16 -0.103 -6.039 -7.339 1.00 0.00 C ATOM 537 CD1 TYR B 16 -0.447 -7.365 -7.068 1.00 0.00 C ATOM 538 CD2 TYR B 16 -1.007 -5.185 -7.968 1.00 0.00 C ATOM 539 CE1 TYR B 16 -1.717 -7.840 -7.432 1.00 0.00 C ATOM 540 CE2 TYR B 16 -2.275 -5.653 -8.336 1.00 0.00 C ATOM 541 CZ TYR B 16 -2.632 -6.983 -8.066 1.00 0.00 C ATOM 542 OH TYR B 16 -3.880 -7.448 -8.424 1.00 0.00 O ATOM 0 H TYR B 16 0.844 -3.913 -5.137 1.00 0.00 H new ATOM 0 HA TYR B 16 0.957 -6.668 -5.135 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.273 -4.435 -7.099 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.002 -5.937 -7.629 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.260 -8.021 -6.581 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.730 -4.161 -8.172 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.990 -8.864 -7.225 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.975 -4.993 -8.826 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.388 -6.727 -8.851 1.00 0.00 H new ATOM 552 N LEU B 17 3.894 -5.289 -5.456 1.00 0.00 N ATOM 553 CA LEU B 17 5.334 -5.610 -5.505 1.00 0.00 C ATOM 554 C LEU B 17 5.871 -5.902 -4.108 1.00 0.00 C ATOM 555 O LEU B 17 6.639 -6.821 -3.906 1.00 0.00 O ATOM 556 CB LEU B 17 6.103 -4.442 -6.123 1.00 0.00 C ATOM 557 CG LEU B 17 6.609 -4.844 -7.509 1.00 0.00 C ATOM 558 CD1 LEU B 17 5.423 -4.988 -8.465 1.00 0.00 C ATOM 559 CD2 LEU B 17 7.560 -3.768 -8.037 1.00 0.00 C ATOM 0 H LEU B 17 3.663 -4.298 -5.385 1.00 0.00 H new ATOM 0 HA LEU B 17 5.470 -6.500 -6.119 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.458 -3.567 -6.199 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.941 -4.165 -5.484 1.00 0.00 H new ATOM 0 HG LEU B 17 7.137 -5.795 -7.440 1.00 0.00 H new ATOM 0 HD11 LEU B 17 5.784 -5.274 -9.453 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.745 -5.755 -8.090 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.894 -4.038 -8.534 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.921 -4.054 -9.025 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.032 -2.817 -8.105 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.406 -3.665 -7.358 1.00 0.00 H new ATOM 571 N VAL B 18 5.479 -5.128 -3.144 1.00 0.00 N ATOM 572 CA VAL B 18 5.977 -5.367 -1.760 1.00 0.00 C ATOM 573 C VAL B 18 5.574 -6.770 -1.319 1.00 0.00 C ATOM 574 O VAL B 18 6.371 -7.519 -0.790 1.00 0.00 O ATOM 575 CB VAL B 18 5.376 -4.337 -0.799 1.00 0.00 C ATOM 576 CG1 VAL B 18 5.987 -2.964 -1.073 1.00 0.00 C ATOM 577 CG2 VAL B 18 3.865 -4.267 -0.997 1.00 0.00 C ATOM 0 H VAL B 18 4.838 -4.342 -3.249 1.00 0.00 H new ATOM 0 HA VAL B 18 7.063 -5.272 -1.747 1.00 0.00 H new ATOM 0 HB VAL B 18 5.593 -4.635 0.227 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.558 -2.232 -0.389 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.066 -3.010 -0.926 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.773 -2.669 -2.100 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.442 -3.533 -0.311 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.646 -3.973 -2.024 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.426 -5.245 -0.798 1.00 0.00 H new ATOM 587 N CYS B 19 4.342 -7.136 -1.534 1.00 0.00 N ATOM 588 CA CYS B 19 3.897 -8.496 -1.127 1.00 0.00 C ATOM 589 C CYS B 19 3.729 -9.373 -2.360 1.00 0.00 C ATOM 590 O CYS B 19 4.553 -10.213 -2.663 1.00 0.00 O ATOM 591 CB CYS B 19 2.566 -8.403 -0.384 1.00 0.00 C ATOM 592 SG CYS B 19 2.881 -8.068 1.365 1.00 0.00 S ATOM 0 H CYS B 19 3.627 -6.555 -1.972 1.00 0.00 H new ATOM 0 HA CYS B 19 4.648 -8.935 -0.470 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.951 -7.612 -0.813 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.009 -9.334 -0.493 1.00 0.00 H new ATOM 597 N GLY B 20 2.657 -9.185 -3.063 1.00 0.00 N ATOM 598 CA GLY B 20 2.407 -10.008 -4.277 1.00 0.00 C ATOM 599 C GLY B 20 2.065 -11.431 -3.847 1.00 0.00 C ATOM 600 O GLY B 20 0.956 -11.895 -4.025 1.00 0.00 O ATOM 0 H GLY B 20 1.937 -8.494 -2.852 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.589 -9.583 -4.859 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.288 -10.010 -4.919 1.00 0.00 H new ATOM 604 N GLU B 21 3.005 -12.125 -3.270 1.00 0.00 N ATOM 605 CA GLU B 21 2.727 -13.514 -2.816 1.00 0.00 C ATOM 606 C GLU B 21 1.906 -13.466 -1.525 1.00 0.00 C ATOM 607 O GLU B 21 1.542 -14.484 -0.973 1.00 0.00 O ATOM 608 CB GLU B 21 4.048 -14.239 -2.554 1.00 0.00 C ATOM 609 CG GLU B 21 4.521 -14.926 -3.838 1.00 0.00 C ATOM 610 CD GLU B 21 5.989 -15.331 -3.691 1.00 0.00 C ATOM 611 OE1 GLU B 21 6.573 -15.009 -2.668 1.00 0.00 O ATOM 612 OE2 GLU B 21 6.505 -15.957 -4.603 1.00 0.00 O ATOM 0 H GLU B 21 3.952 -11.791 -3.094 1.00 0.00 H new ATOM 0 HA GLU B 21 2.169 -14.047 -3.586 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.801 -13.530 -2.210 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.919 -14.976 -1.762 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.909 -15.805 -4.039 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.402 -14.254 -4.688 1.00 0.00 H new ATOM 619 N ARG B 22 1.608 -12.289 -1.037 1.00 0.00 N ATOM 620 CA ARG B 22 0.806 -12.190 0.218 1.00 0.00 C ATOM 621 C ARG B 22 -0.503 -11.452 -0.066 1.00 0.00 C ATOM 622 O ARG B 22 -1.264 -11.152 0.833 1.00 0.00 O ATOM 623 CB ARG B 22 1.599 -11.434 1.287 1.00 0.00 C ATOM 624 CG ARG B 22 2.933 -12.141 1.533 1.00 0.00 C ATOM 625 CD ARG B 22 4.046 -11.100 1.666 1.00 0.00 C ATOM 626 NE ARG B 22 5.269 -11.749 2.215 1.00 0.00 N ATOM 627 CZ ARG B 22 6.408 -11.631 1.588 1.00 0.00 C ATOM 628 NH1 ARG B 22 7.124 -10.550 1.733 1.00 0.00 N ATOM 629 NH2 ARG B 22 6.830 -12.592 0.816 1.00 0.00 N ATOM 0 H ARG B 22 1.883 -11.398 -1.450 1.00 0.00 H new ATOM 0 HA ARG B 22 0.586 -13.194 0.580 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.774 -10.407 0.966 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.026 -11.385 2.213 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.875 -12.745 2.439 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.153 -12.821 0.710 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.262 -10.656 0.694 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.725 -10.291 2.322 1.00 0.00 H new ATOM 0 HE ARG B 22 5.217 -12.286 3.081 1.00 0.00 H new ATOM 0 HH11 ARG B 22 6.794 -9.797 2.336 1.00 0.00 H new ATOM 0 HH12 ARG B 22 8.014 -10.458 1.243 1.00 0.00 H new ATOM 0 HH21 ARG B 22 6.270 -13.437 0.701 1.00 0.00 H new ATOM 0 HH22 ARG B 22 7.720 -12.499 0.326 1.00 0.00 H new ATOM 643 N GLY B 23 -0.774 -11.163 -1.310 1.00 0.00 N ATOM 644 CA GLY B 23 -2.035 -10.449 -1.658 1.00 0.00 C ATOM 645 C GLY B 23 -2.208 -9.225 -0.756 1.00 0.00 C ATOM 646 O GLY B 23 -1.405 -8.961 0.116 1.00 0.00 O ATOM 0 H GLY B 23 -0.174 -11.392 -2.103 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.012 -10.141 -2.703 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.886 -11.120 -1.542 1.00 0.00 H new ATOM 650 N PHE B 24 -3.252 -8.473 -0.963 1.00 0.00 N ATOM 651 CA PHE B 24 -3.480 -7.265 -0.125 1.00 0.00 C ATOM 652 C PHE B 24 -4.945 -6.848 -0.227 1.00 0.00 C ATOM 653 O PHE B 24 -5.800 -7.643 -0.560 1.00 0.00 O ATOM 654 CB PHE B 24 -2.550 -6.145 -0.594 1.00 0.00 C ATOM 655 CG PHE B 24 -2.545 -6.080 -2.099 1.00 0.00 C ATOM 656 CD1 PHE B 24 -3.527 -5.344 -2.774 1.00 0.00 C ATOM 657 CD2 PHE B 24 -1.552 -6.752 -2.821 1.00 0.00 C ATOM 658 CE1 PHE B 24 -3.516 -5.282 -4.173 1.00 0.00 C ATOM 659 CE2 PHE B 24 -1.541 -6.692 -4.219 1.00 0.00 C ATOM 660 CZ PHE B 24 -2.521 -5.956 -4.896 1.00 0.00 C ATOM 0 H PHE B 24 -3.959 -8.644 -1.678 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.259 -7.481 0.920 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.878 -5.191 -0.181 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.539 -6.321 -0.225 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.292 -4.825 -2.216 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.794 -7.317 -2.299 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.273 -4.716 -4.695 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.777 -7.213 -4.776 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.511 -5.907 -5.975 1.00 0.00 H new ATOM 670 N PHE B 25 -5.251 -5.620 0.068 1.00 0.00 N ATOM 671 CA PHE B 25 -6.662 -5.182 -0.001 1.00 0.00 C ATOM 672 C PHE B 25 -6.767 -3.765 0.544 1.00 0.00 C ATOM 673 O PHE B 25 -7.090 -3.539 1.695 1.00 0.00 O ATOM 674 CB PHE B 25 -7.535 -6.142 0.820 1.00 0.00 C ATOM 675 CG PHE B 25 -8.757 -5.435 1.376 1.00 0.00 C ATOM 676 CD1 PHE B 25 -9.662 -4.801 0.512 1.00 0.00 C ATOM 677 CD2 PHE B 25 -8.982 -5.416 2.760 1.00 0.00 C ATOM 678 CE1 PHE B 25 -10.789 -4.150 1.033 1.00 0.00 C ATOM 679 CE2 PHE B 25 -10.109 -4.765 3.279 1.00 0.00 C ATOM 680 CZ PHE B 25 -11.012 -4.132 2.416 1.00 0.00 C ATOM 0 H PHE B 25 -4.584 -4.903 0.353 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.010 -5.193 -1.034 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.849 -6.977 0.194 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.949 -6.560 1.639 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.491 -4.814 -0.554 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.286 -5.904 3.426 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.486 -3.662 0.368 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.281 -4.751 4.345 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.880 -3.630 2.817 1.00 0.00 H new ATOM 690 N TYR B 26 -6.491 -2.811 -0.279 1.00 0.00 N ATOM 691 CA TYR B 26 -6.576 -1.400 0.190 1.00 0.00 C ATOM 692 C TYR B 26 -8.058 -0.998 0.350 1.00 0.00 C ATOM 693 O TYR B 26 -8.561 -0.957 1.456 1.00 0.00 O ATOM 694 CB TYR B 26 -5.832 -0.419 -0.745 1.00 0.00 C ATOM 695 CG TYR B 26 -6.077 -0.614 -2.243 1.00 0.00 C ATOM 696 CD1 TYR B 26 -6.923 -1.606 -2.769 1.00 0.00 C ATOM 697 CD2 TYR B 26 -5.421 0.257 -3.123 1.00 0.00 C ATOM 698 CE1 TYR B 26 -7.103 -1.712 -4.151 1.00 0.00 C ATOM 699 CE2 TYR B 26 -5.600 0.153 -4.498 1.00 0.00 C ATOM 700 CZ TYR B 26 -6.443 -0.835 -5.019 1.00 0.00 C ATOM 701 OH TYR B 26 -6.633 -0.938 -6.382 1.00 0.00 O ATOM 0 H TYR B 26 -6.211 -2.936 -1.252 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.076 -1.338 1.157 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.120 0.598 -0.478 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.762 -0.507 -0.556 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.434 -2.287 -2.105 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.767 1.020 -2.728 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.755 -2.475 -4.551 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.089 0.834 -5.163 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.102 -0.253 -6.839 1.00 0.00 H new ATOM 711 N THR B 27 -8.776 -0.726 -0.703 1.00 0.00 N ATOM 712 CA THR B 27 -10.213 -0.364 -0.547 1.00 0.00 C ATOM 713 C THR B 27 -10.948 -0.635 -1.860 1.00 0.00 C ATOM 714 O THR B 27 -10.364 -0.622 -2.924 1.00 0.00 O ATOM 715 CB THR B 27 -10.339 1.111 -0.175 1.00 0.00 C ATOM 716 OG1 THR B 27 -9.532 1.891 -1.047 1.00 0.00 O ATOM 717 CG2 THR B 27 -9.872 1.304 1.268 1.00 0.00 C ATOM 0 H THR B 27 -8.432 -0.738 -1.663 1.00 0.00 H new ATOM 0 HA THR B 27 -10.655 -0.966 0.247 1.00 0.00 H new ATOM 0 HB THR B 27 -11.378 1.428 -0.269 1.00 0.00 H new ATOM 0 HG1 THR B 27 -9.614 2.838 -0.809 1.00 0.00 H new ATOM 0 HG21 THR B 27 -9.959 2.356 1.541 1.00 0.00 H new ATOM 0 HG22 THR B 27 -10.491 0.704 1.934 1.00 0.00 H new ATOM 0 HG23 THR B 27 -8.832 0.991 1.359 1.00 0.00 H new