USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 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 3 ASN :FLIP amide:sc= -0.544 F(o=-1.1!,f=-0.54) USER MOD Single : A 4 GLN : amide:sc= -4.87! C(o=-4.9!,f=-6.9!) USER MOD Single : A 5 HIS : +bothHN:sc= -11.3! C(o=-11!,f=-13!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= -1.44 USER MOD Single : A 41 GLN :FLIP amide:sc= -0.168 F(o=-0.89,f=-0.17) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -8.92! C(o=-14!,f=-8.9!) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0237 USER MOD Single : A 48 SER OG : rot 180:sc= -0.275 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.281 K(o=-0.28,f=-2.7!) USER MOD Single : A 54 ASN : amide:sc= -0.0644 K(o=-0.064,f=-0.58) USER MOD Single : A 55 TYR OH : rot 150:sc= -0.88! USER MOD Single : A 57 ASN : amide:sc= -4.69! C(o=-4.7!,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 11.413 4.108 -2.023 1.00 0.00 N ATOM 24 CA VAL A 2 11.760 5.395 -1.360 1.00 0.00 C ATOM 25 C VAL A 2 10.495 6.197 -1.085 1.00 0.00 C ATOM 26 O VAL A 2 9.392 5.693 -1.169 1.00 0.00 O ATOM 27 CB VAL A 2 12.667 6.211 -2.280 1.00 0.00 C ATOM 28 CG1 VAL A 2 13.962 5.444 -2.521 1.00 0.00 C ATOM 29 CG2 VAL A 2 11.955 6.445 -3.613 1.00 0.00 C ATOM 0 HA VAL A 2 12.270 5.182 -0.420 1.00 0.00 H new ATOM 0 HB VAL A 2 12.894 7.171 -1.816 1.00 0.00 H new ATOM 0 HG11 VAL A 2 14.611 6.024 -3.177 1.00 0.00 H new ATOM 0 HG12 VAL A 2 14.466 5.273 -1.570 1.00 0.00 H new ATOM 0 HG13 VAL A 2 13.736 4.486 -2.989 1.00 0.00 H new ATOM 0 HG21 VAL A 2 12.599 7.027 -4.272 1.00 0.00 H new ATOM 0 HG22 VAL A 2 11.731 5.486 -4.079 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.027 6.990 -3.439 1.00 0.00 H new ATOM 39 N ASN A 3 10.651 7.446 -0.758 1.00 0.00 N ATOM 40 CA ASN A 3 9.469 8.299 -0.477 1.00 0.00 C ATOM 41 C ASN A 3 8.883 8.804 -1.789 1.00 0.00 C ATOM 42 O ASN A 3 9.382 9.735 -2.389 1.00 0.00 O ATOM 43 CB ASN A 3 9.886 9.488 0.394 1.00 0.00 C ATOM 44 CG ASN A 3 11.041 9.076 1.309 1.00 0.00 C ATOM 45 OD1 ASN A 3 11.033 7.892 1.856 1.00 0.00 O flip ATOM 46 ND2 ASN A 3 11.960 9.839 1.528 1.00 0.00 N flip ATOM 0 H ASN A 3 11.553 7.915 -0.673 1.00 0.00 H new ATOM 0 HA ASN A 3 8.718 7.713 0.053 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.189 10.324 -0.236 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.040 9.829 0.991 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.967 10.765 1.101 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.725 9.554 2.139 1.00 0.00 H new ATOM 53 N GLN A 4 7.819 8.199 -2.238 1.00 0.00 N ATOM 54 CA GLN A 4 7.201 8.653 -3.504 1.00 0.00 C ATOM 55 C GLN A 4 5.690 8.815 -3.311 1.00 0.00 C ATOM 56 O GLN A 4 5.145 8.518 -2.255 1.00 0.00 O ATOM 57 CB GLN A 4 7.498 7.639 -4.622 1.00 0.00 C ATOM 58 CG GLN A 4 6.436 6.535 -4.644 1.00 0.00 C ATOM 59 CD GLN A 4 6.395 5.838 -3.283 1.00 0.00 C ATOM 60 OE1 GLN A 4 5.682 6.256 -2.393 1.00 0.00 O ATOM 61 NE2 GLN A 4 7.135 4.786 -3.086 1.00 0.00 N ATOM 0 H GLN A 4 7.356 7.413 -1.782 1.00 0.00 H new ATOM 0 HA GLN A 4 7.622 9.617 -3.789 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.521 8.148 -5.586 1.00 0.00 H new ATOM 0 HB3 GLN A 4 8.484 7.200 -4.470 1.00 0.00 H new ATOM 0 HG2 GLN A 4 5.459 6.960 -4.876 1.00 0.00 H new ATOM 0 HG3 GLN A 4 6.664 5.812 -5.428 1.00 0.00 H new ATOM 0 HE21 GLN A 4 7.733 4.436 -3.834 1.00 0.00 H new ATOM 0 HE22 GLN A 4 7.117 4.311 -2.183 1.00 0.00 H new ATOM 70 N HIS A 5 5.017 9.282 -4.325 1.00 0.00 N ATOM 71 CA HIS A 5 3.548 9.477 -4.229 1.00 0.00 C ATOM 72 C HIS A 5 2.860 8.222 -4.772 1.00 0.00 C ATOM 73 O HIS A 5 2.882 7.957 -5.958 1.00 0.00 O ATOM 74 CB HIS A 5 3.154 10.682 -5.081 1.00 0.00 C ATOM 75 CG HIS A 5 3.543 11.946 -4.364 1.00 0.00 C ATOM 76 ND1 HIS A 5 2.604 12.828 -3.877 1.00 0.00 N ATOM 77 CD2 HIS A 5 4.777 12.458 -4.073 1.00 0.00 C ATOM 78 CE1 HIS A 5 3.287 13.839 -3.314 1.00 0.00 C ATOM 79 NE2 HIS A 5 4.617 13.654 -3.410 1.00 0.00 N ATOM 0 H HIS A 5 5.427 9.538 -5.223 1.00 0.00 H new ATOM 0 HA HIS A 5 3.250 9.649 -3.195 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.649 10.633 -6.051 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.081 10.673 -5.270 1.00 0.00 H new ATOM 0 HD1 HIS A 5 1.590 12.733 -3.933 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.722 11.999 -4.322 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.826 14.694 -2.843 1.00 0.00 H new ATOM 0 HE2 HIS A 5 5.352 14.271 -3.064 1.00 0.00 H new ATOM 87 N LEU A 6 2.270 7.433 -3.919 1.00 0.00 N ATOM 88 CA LEU A 6 1.612 6.187 -4.397 1.00 0.00 C ATOM 89 C LEU A 6 0.090 6.289 -4.289 1.00 0.00 C ATOM 90 O LEU A 6 -0.462 6.607 -3.254 1.00 0.00 O ATOM 91 CB LEU A 6 2.116 5.012 -3.562 1.00 0.00 C ATOM 92 CG LEU A 6 2.779 3.999 -4.486 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.810 4.709 -5.364 1.00 0.00 C ATOM 94 CD2 LEU A 6 3.477 2.934 -3.651 1.00 0.00 C ATOM 0 H LEU A 6 2.215 7.597 -2.914 1.00 0.00 H new ATOM 0 HA LEU A 6 1.862 6.036 -5.447 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.826 5.360 -2.812 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.288 4.548 -3.026 1.00 0.00 H new ATOM 0 HG LEU A 6 2.022 3.532 -5.116 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.285 3.985 -6.026 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.314 5.475 -5.961 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.567 5.174 -4.733 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.952 2.208 -4.311 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.234 3.403 -3.022 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.745 2.428 -3.021 1.00 0.00 H new ATOM 106 N CYS A 7 -0.593 6.002 -5.363 1.00 0.00 N ATOM 107 CA CYS A 7 -2.080 6.055 -5.348 1.00 0.00 C ATOM 108 C CYS A 7 -2.616 4.637 -5.520 1.00 0.00 C ATOM 109 O CYS A 7 -1.868 3.726 -5.802 1.00 0.00 O ATOM 110 CB CYS A 7 -2.579 6.930 -6.500 1.00 0.00 C ATOM 111 SG CYS A 7 -1.738 8.532 -6.457 1.00 0.00 S ATOM 0 H CYS A 7 -0.181 5.731 -6.256 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.427 6.478 -4.405 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.391 6.435 -7.453 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.657 7.072 -6.421 1.00 0.00 H new ATOM 116 N GLY A 8 -3.899 4.451 -5.349 1.00 0.00 N ATOM 117 CA GLY A 8 -4.506 3.090 -5.489 1.00 0.00 C ATOM 118 C GLY A 8 -3.747 2.259 -6.529 1.00 0.00 C ATOM 119 O GLY A 8 -3.458 1.099 -6.315 1.00 0.00 O ATOM 0 H GLY A 8 -4.561 5.191 -5.116 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.489 2.579 -4.526 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.552 3.182 -5.783 1.00 0.00 H new ATOM 123 N SER A 9 -3.422 2.834 -7.653 1.00 0.00 N ATOM 124 CA SER A 9 -2.689 2.061 -8.694 1.00 0.00 C ATOM 125 C SER A 9 -1.315 1.645 -8.167 1.00 0.00 C ATOM 126 O SER A 9 -1.051 0.476 -7.955 1.00 0.00 O ATOM 127 CB SER A 9 -2.516 2.919 -9.949 1.00 0.00 C ATOM 128 OG SER A 9 -3.678 2.801 -10.762 1.00 0.00 O ATOM 0 H SER A 9 -3.631 3.802 -7.895 1.00 0.00 H new ATOM 0 HA SER A 9 -3.263 1.168 -8.941 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.356 3.961 -9.672 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.635 2.598 -10.505 1.00 0.00 H new ATOM 0 HG SER A 9 -3.572 3.351 -11.566 1.00 0.00 H new ATOM 134 N ASP A 10 -0.433 2.582 -7.948 1.00 0.00 N ATOM 135 CA ASP A 10 0.905 2.202 -7.433 1.00 0.00 C ATOM 136 C ASP A 10 0.737 1.665 -6.016 1.00 0.00 C ATOM 137 O ASP A 10 1.631 1.063 -5.458 1.00 0.00 O ATOM 138 CB ASP A 10 1.831 3.421 -7.433 1.00 0.00 C ATOM 139 CG ASP A 10 2.354 3.661 -8.852 1.00 0.00 C ATOM 140 OD1 ASP A 10 1.540 3.762 -9.753 1.00 0.00 O ATOM 141 OD2 ASP A 10 3.562 3.738 -9.011 1.00 0.00 O ATOM 0 H ASP A 10 -0.581 3.579 -8.102 1.00 0.00 H new ATOM 0 HA ASP A 10 1.350 1.437 -8.069 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.293 4.300 -7.078 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.664 3.259 -6.749 1.00 0.00 H new ATOM 146 N LEU A 11 -0.424 1.847 -5.443 1.00 0.00 N ATOM 147 CA LEU A 11 -0.663 1.315 -4.083 1.00 0.00 C ATOM 148 C LEU A 11 -0.676 -0.199 -4.145 1.00 0.00 C ATOM 149 O LEU A 11 -0.005 -0.867 -3.387 1.00 0.00 O ATOM 150 CB LEU A 11 -2.019 1.780 -3.558 1.00 0.00 C ATOM 151 CG LEU A 11 -1.837 2.481 -2.217 1.00 0.00 C ATOM 152 CD1 LEU A 11 -1.776 3.985 -2.424 1.00 0.00 C ATOM 153 CD2 LEU A 11 -3.022 2.143 -1.319 1.00 0.00 C ATOM 0 H LEU A 11 -1.211 2.341 -5.863 1.00 0.00 H new ATOM 0 HA LEU A 11 0.126 1.674 -3.422 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.484 2.458 -4.274 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.688 0.927 -3.446 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.909 2.147 -1.754 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.646 4.480 -1.462 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.936 4.229 -3.074 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.703 4.327 -2.885 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.902 2.640 -0.356 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.944 2.483 -1.790 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.068 1.065 -1.168 1.00 0.00 H new ATOM 165 N VAL A 12 -1.443 -0.751 -5.044 1.00 0.00 N ATOM 166 CA VAL A 12 -1.498 -2.227 -5.143 1.00 0.00 C ATOM 167 C VAL A 12 -0.133 -2.729 -5.563 1.00 0.00 C ATOM 168 O VAL A 12 0.267 -3.803 -5.202 1.00 0.00 O ATOM 169 CB VAL A 12 -2.549 -2.652 -6.165 1.00 0.00 C ATOM 170 CG1 VAL A 12 -3.938 -2.564 -5.539 1.00 0.00 C ATOM 171 CG2 VAL A 12 -2.471 -1.737 -7.388 1.00 0.00 C ATOM 0 H VAL A 12 -2.028 -0.244 -5.708 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.773 -2.652 -4.177 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.361 -3.680 -6.473 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.687 -2.868 -6.271 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.989 -3.223 -4.672 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.132 -1.538 -5.226 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.222 -2.040 -8.118 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.656 -0.707 -7.084 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.480 -1.811 -7.835 1.00 0.00 H new ATOM 181 N GLU A 13 0.599 -1.943 -6.298 1.00 0.00 N ATOM 182 CA GLU A 13 1.964 -2.378 -6.700 1.00 0.00 C ATOM 183 C GLU A 13 2.841 -2.334 -5.452 1.00 0.00 C ATOM 184 O GLU A 13 3.400 -3.330 -5.035 1.00 0.00 O ATOM 185 CB GLU A 13 2.523 -1.421 -7.747 1.00 0.00 C ATOM 186 CG GLU A 13 3.337 -2.205 -8.778 1.00 0.00 C ATOM 187 CD GLU A 13 3.134 -1.594 -10.165 1.00 0.00 C ATOM 188 OE1 GLU A 13 2.433 -0.601 -10.256 1.00 0.00 O ATOM 189 OE2 GLU A 13 3.687 -2.129 -11.112 1.00 0.00 O ATOM 0 H GLU A 13 0.314 -1.024 -6.636 1.00 0.00 H new ATOM 0 HA GLU A 13 1.939 -3.382 -7.124 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.709 -0.890 -8.240 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.151 -0.669 -7.269 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.394 -2.186 -8.512 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.028 -3.250 -8.781 1.00 0.00 H new ATOM 196 N ALA A 14 2.935 -1.187 -4.832 1.00 0.00 N ATOM 197 CA ALA A 14 3.741 -1.084 -3.586 1.00 0.00 C ATOM 198 C ALA A 14 3.298 -2.197 -2.659 1.00 0.00 C ATOM 199 O ALA A 14 4.090 -2.962 -2.148 1.00 0.00 O ATOM 200 CB ALA A 14 3.474 0.261 -2.910 1.00 0.00 C ATOM 0 H ALA A 14 2.489 -0.321 -5.135 1.00 0.00 H new ATOM 0 HA ALA A 14 4.804 -1.164 -3.814 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.066 0.333 -1.998 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.750 1.070 -3.587 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.415 0.340 -2.663 1.00 0.00 H new ATOM 206 N LEU A 15 2.019 -2.293 -2.464 1.00 0.00 N ATOM 207 CA LEU A 15 1.467 -3.355 -1.597 1.00 0.00 C ATOM 208 C LEU A 15 1.789 -4.701 -2.227 1.00 0.00 C ATOM 209 O LEU A 15 2.256 -5.613 -1.582 1.00 0.00 O ATOM 210 CB LEU A 15 -0.036 -3.168 -1.521 1.00 0.00 C ATOM 211 CG LEU A 15 -0.380 -2.373 -0.269 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.651 -1.585 -0.506 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.603 -3.333 0.897 1.00 0.00 C ATOM 0 H LEU A 15 1.324 -1.670 -2.876 1.00 0.00 H new ATOM 0 HA LEU A 15 1.895 -3.309 -0.595 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.395 -2.645 -2.408 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.534 -4.137 -1.499 1.00 0.00 H new ATOM 0 HG LEU A 15 0.439 -1.693 -0.037 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.898 -1.015 0.390 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.505 -0.901 -1.342 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.466 -2.271 -0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.849 -2.765 1.794 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.424 -4.010 0.659 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.305 -3.911 1.071 1.00 0.00 H new ATOM 225 N TYR A 16 1.568 -4.802 -3.502 1.00 0.00 N ATOM 226 CA TYR A 16 1.875 -6.061 -4.230 1.00 0.00 C ATOM 227 C TYR A 16 3.343 -6.389 -3.987 1.00 0.00 C ATOM 228 O TYR A 16 3.783 -7.516 -4.104 1.00 0.00 O ATOM 229 CB TYR A 16 1.620 -5.814 -5.718 1.00 0.00 C ATOM 230 CG TYR A 16 2.364 -6.803 -6.564 1.00 0.00 C ATOM 231 CD1 TYR A 16 2.338 -8.161 -6.242 1.00 0.00 C ATOM 232 CD2 TYR A 16 3.077 -6.354 -7.677 1.00 0.00 C ATOM 233 CE1 TYR A 16 3.034 -9.079 -7.040 1.00 0.00 C ATOM 234 CE2 TYR A 16 3.774 -7.265 -8.476 1.00 0.00 C ATOM 235 CZ TYR A 16 3.755 -8.632 -8.159 1.00 0.00 C ATOM 236 OH TYR A 16 4.440 -9.534 -8.945 1.00 0.00 O ATOM 0 H TYR A 16 1.182 -4.056 -4.081 1.00 0.00 H new ATOM 0 HA TYR A 16 1.257 -6.892 -3.891 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.552 -5.885 -5.924 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.928 -4.802 -5.980 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.783 -8.503 -5.381 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.090 -5.302 -7.921 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.016 -10.131 -6.794 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.327 -6.917 -9.336 1.00 0.00 H new ATOM 0 HH TYR A 16 4.884 -9.058 -9.678 1.00 0.00 H new ATOM 246 N LEU A 17 4.091 -5.387 -3.638 1.00 0.00 N ATOM 247 CA LEU A 17 5.534 -5.560 -3.361 1.00 0.00 C ATOM 248 C LEU A 17 5.711 -5.952 -1.900 1.00 0.00 C ATOM 249 O LEU A 17 6.123 -7.046 -1.571 1.00 0.00 O ATOM 250 CB LEU A 17 6.208 -4.214 -3.604 1.00 0.00 C ATOM 251 CG LEU A 17 7.175 -4.294 -4.784 1.00 0.00 C ATOM 252 CD1 LEU A 17 6.585 -5.160 -5.903 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.413 -2.882 -5.320 1.00 0.00 C ATOM 0 H LEU A 17 3.751 -4.431 -3.531 1.00 0.00 H new ATOM 0 HA LEU A 17 5.967 -6.331 -3.998 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.452 -3.454 -3.799 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.746 -3.905 -2.708 1.00 0.00 H new ATOM 0 HG LEU A 17 8.111 -4.740 -4.449 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.287 -5.206 -6.736 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.402 -6.166 -5.526 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.646 -4.724 -6.244 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.102 -2.924 -6.163 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.466 -2.452 -5.646 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.841 -2.261 -4.533 1.00 0.00 H new ATOM 265 N VAL A 18 5.395 -5.046 -1.030 1.00 0.00 N ATOM 266 CA VAL A 18 5.529 -5.322 0.434 1.00 0.00 C ATOM 267 C VAL A 18 4.888 -6.661 0.748 1.00 0.00 C ATOM 268 O VAL A 18 5.280 -7.355 1.663 1.00 0.00 O ATOM 269 CB VAL A 18 4.829 -4.242 1.274 1.00 0.00 C ATOM 270 CG1 VAL A 18 5.878 -3.400 1.981 1.00 0.00 C ATOM 271 CG2 VAL A 18 3.974 -3.339 0.392 1.00 0.00 C ATOM 0 H VAL A 18 5.046 -4.116 -1.263 1.00 0.00 H new ATOM 0 HA VAL A 18 6.591 -5.327 0.681 1.00 0.00 H new ATOM 0 HB VAL A 18 4.183 -4.732 2.003 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.386 -2.632 2.578 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.478 -4.037 2.631 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.523 -2.926 1.241 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.488 -2.582 1.008 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.606 -2.851 -0.350 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.216 -3.937 -0.114 1.00 0.00 H new ATOM 281 N CYS A 19 3.900 -7.027 -0.005 1.00 0.00 N ATOM 282 CA CYS A 19 3.226 -8.322 0.248 1.00 0.00 C ATOM 283 C CYS A 19 3.929 -9.407 -0.554 1.00 0.00 C ATOM 284 O CYS A 19 4.674 -10.211 -0.029 1.00 0.00 O ATOM 285 CB CYS A 19 1.760 -8.237 -0.187 1.00 0.00 C ATOM 286 SG CYS A 19 0.704 -8.355 1.268 1.00 0.00 S ATOM 0 H CYS A 19 3.528 -6.486 -0.786 1.00 0.00 H new ATOM 0 HA CYS A 19 3.270 -8.556 1.312 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.577 -7.298 -0.709 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.528 -9.041 -0.886 1.00 0.00 H new ATOM 291 N GLY A 20 3.697 -9.420 -1.828 1.00 0.00 N ATOM 292 CA GLY A 20 4.344 -10.435 -2.709 1.00 0.00 C ATOM 293 C GLY A 20 3.821 -11.846 -2.395 1.00 0.00 C ATOM 294 O GLY A 20 4.229 -12.806 -3.016 1.00 0.00 O ATOM 0 H GLY A 20 3.080 -8.765 -2.309 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.147 -10.194 -3.754 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.425 -10.405 -2.573 1.00 0.00 H new ATOM 298 N GLU A 21 2.926 -11.985 -1.446 1.00 0.00 N ATOM 299 CA GLU A 21 2.398 -13.337 -1.113 1.00 0.00 C ATOM 300 C GLU A 21 1.715 -13.304 0.261 1.00 0.00 C ATOM 301 O GLU A 21 0.886 -14.138 0.570 1.00 0.00 O ATOM 302 CB GLU A 21 3.559 -14.341 -1.093 1.00 0.00 C ATOM 303 CG GLU A 21 3.172 -15.570 -0.272 1.00 0.00 C ATOM 304 CD GLU A 21 3.951 -16.788 -0.770 1.00 0.00 C ATOM 305 OE1 GLU A 21 3.781 -17.141 -1.926 1.00 0.00 O ATOM 306 OE2 GLU A 21 4.701 -17.347 0.013 1.00 0.00 O ATOM 0 H GLU A 21 2.542 -11.220 -0.891 1.00 0.00 H new ATOM 0 HA GLU A 21 1.668 -13.639 -1.864 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.811 -14.638 -2.111 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.447 -13.874 -0.668 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.385 -15.396 0.783 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.101 -15.752 -0.355 1.00 0.00 H new ATOM 313 N ARG A 22 2.055 -12.355 1.086 1.00 0.00 N ATOM 314 CA ARG A 22 1.426 -12.282 2.438 1.00 0.00 C ATOM 315 C ARG A 22 -0.093 -12.217 2.293 1.00 0.00 C ATOM 316 O ARG A 22 -0.826 -12.457 3.231 1.00 0.00 O ATOM 317 CB ARG A 22 1.918 -11.032 3.171 1.00 0.00 C ATOM 318 CG ARG A 22 2.840 -11.444 4.320 1.00 0.00 C ATOM 319 CD ARG A 22 2.152 -11.156 5.655 1.00 0.00 C ATOM 320 NE ARG A 22 3.041 -11.573 6.775 1.00 0.00 N ATOM 321 CZ ARG A 22 3.168 -10.813 7.828 1.00 0.00 C ATOM 322 NH1 ARG A 22 2.188 -10.033 8.189 1.00 0.00 N ATOM 323 NH2 ARG A 22 4.275 -10.833 8.518 1.00 0.00 N ATOM 0 H ARG A 22 2.740 -11.626 0.885 1.00 0.00 H new ATOM 0 HA ARG A 22 1.701 -13.169 3.009 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.450 -10.378 2.480 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.070 -10.466 3.556 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.081 -12.504 4.244 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.781 -10.898 4.259 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.923 -10.093 5.736 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.204 -11.692 5.710 1.00 0.00 H new ATOM 0 HE ARG A 22 3.551 -12.454 6.719 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.323 -10.017 7.649 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.286 -9.438 9.012 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.042 -11.443 8.234 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.374 -10.239 9.341 1.00 0.00 H new ATOM 337 N GLY A 23 -0.572 -11.886 1.128 1.00 0.00 N ATOM 338 CA GLY A 23 -2.045 -11.800 0.926 1.00 0.00 C ATOM 339 C GLY A 23 -2.533 -10.428 1.390 1.00 0.00 C ATOM 340 O GLY A 23 -3.090 -10.283 2.461 1.00 0.00 O ATOM 0 H GLY A 23 -0.008 -11.671 0.306 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.290 -11.951 -0.125 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.548 -12.588 1.487 1.00 0.00 H new ATOM 344 N PHE A 24 -2.324 -9.416 0.593 1.00 0.00 N ATOM 345 CA PHE A 24 -2.769 -8.053 0.987 1.00 0.00 C ATOM 346 C PHE A 24 -4.272 -7.913 0.743 1.00 0.00 C ATOM 347 O PHE A 24 -4.950 -8.857 0.391 1.00 0.00 O ATOM 348 CB PHE A 24 -2.006 -7.009 0.150 1.00 0.00 C ATOM 349 CG PHE A 24 -2.853 -6.561 -1.026 1.00 0.00 C ATOM 350 CD1 PHE A 24 -3.377 -7.510 -1.917 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.125 -5.202 -1.210 1.00 0.00 C ATOM 352 CE1 PHE A 24 -4.173 -7.093 -2.991 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.919 -4.785 -2.286 1.00 0.00 C ATOM 354 CZ PHE A 24 -4.443 -5.731 -3.176 1.00 0.00 C ATOM 0 H PHE A 24 -1.863 -9.476 -0.315 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.563 -7.892 2.045 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.750 -6.151 0.771 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.069 -7.434 -0.208 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.167 -8.560 -1.775 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.723 -4.473 -0.522 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.579 -7.822 -3.677 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.127 -3.735 -2.429 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.056 -5.410 -4.006 1.00 0.00 H new ATOM 364 N PHE A 25 -4.782 -6.724 0.894 1.00 0.00 N ATOM 365 CA PHE A 25 -6.229 -6.501 0.633 1.00 0.00 C ATOM 366 C PHE A 25 -6.498 -5.008 0.460 1.00 0.00 C ATOM 367 O PHE A 25 -5.594 -4.218 0.273 1.00 0.00 O ATOM 368 CB PHE A 25 -7.071 -7.066 1.781 1.00 0.00 C ATOM 369 CG PHE A 25 -6.667 -6.468 3.116 1.00 0.00 C ATOM 370 CD1 PHE A 25 -5.693 -5.458 3.201 1.00 0.00 C ATOM 371 CD2 PHE A 25 -7.281 -6.940 4.282 1.00 0.00 C ATOM 372 CE1 PHE A 25 -5.341 -4.928 4.450 1.00 0.00 C ATOM 373 CE2 PHE A 25 -6.928 -6.409 5.529 1.00 0.00 C ATOM 374 CZ PHE A 25 -5.958 -5.404 5.614 1.00 0.00 C ATOM 0 H PHE A 25 -4.260 -5.898 1.187 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.508 -7.020 -0.284 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.125 -6.862 1.594 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.957 -8.149 1.818 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -5.216 -5.091 2.304 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -8.029 -7.716 4.220 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -4.593 -4.152 4.515 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -7.405 -6.776 6.426 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.685 -4.996 6.576 1.00 0.00 H new ATOM 384 N TYR A 26 -7.734 -4.616 0.536 1.00 0.00 N ATOM 385 CA TYR A 26 -8.073 -3.178 0.392 1.00 0.00 C ATOM 386 C TYR A 26 -9.248 -2.874 1.323 1.00 0.00 C ATOM 387 O TYR A 26 -10.389 -3.136 0.996 1.00 0.00 O ATOM 388 CB TYR A 26 -8.488 -2.901 -1.053 1.00 0.00 C ATOM 389 CG TYR A 26 -7.797 -1.658 -1.575 1.00 0.00 C ATOM 390 CD1 TYR A 26 -6.410 -1.504 -1.429 1.00 0.00 C ATOM 391 CD2 TYR A 26 -8.546 -0.669 -2.230 1.00 0.00 C ATOM 392 CE1 TYR A 26 -5.776 -0.362 -1.941 1.00 0.00 C ATOM 393 CE2 TYR A 26 -7.911 0.473 -2.736 1.00 0.00 C ATOM 394 CZ TYR A 26 -6.525 0.625 -2.594 1.00 0.00 C ATOM 395 OH TYR A 26 -5.900 1.747 -3.096 1.00 0.00 O ATOM 0 H TYR A 26 -8.530 -5.234 0.693 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.215 -2.555 0.645 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -8.235 -3.756 -1.680 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.569 -2.774 -1.109 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.832 -2.263 -0.923 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -9.613 -0.788 -2.344 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.708 -0.244 -1.831 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.490 1.236 -3.235 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.565 2.330 -3.519 1.00 0.00 H new ATOM 518 N ARG A 36 -8.150 5.796 1.680 1.00 0.00 N ATOM 519 CA ARG A 36 -7.632 7.175 1.496 1.00 0.00 C ATOM 520 C ARG A 36 -6.747 7.601 2.664 1.00 0.00 C ATOM 521 O ARG A 36 -5.934 8.494 2.530 1.00 0.00 O ATOM 522 CB ARG A 36 -8.781 8.163 1.334 1.00 0.00 C ATOM 523 CG ARG A 36 -9.854 7.899 2.394 1.00 0.00 C ATOM 524 CD ARG A 36 -9.489 8.637 3.684 1.00 0.00 C ATOM 525 NE ARG A 36 -10.607 9.542 4.072 1.00 0.00 N ATOM 526 CZ ARG A 36 -10.356 10.666 4.686 1.00 0.00 C ATOM 527 NH1 ARG A 36 -9.811 10.656 5.871 1.00 0.00 N ATOM 528 NH2 ARG A 36 -10.652 11.802 4.114 1.00 0.00 N ATOM 0 HA ARG A 36 -7.027 7.177 0.590 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -8.410 9.183 1.427 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.213 8.071 0.337 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.827 8.234 2.034 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.936 6.829 2.585 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -9.293 7.921 4.482 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.574 9.212 3.540 1.00 0.00 H new ATOM 0 HE ARG A 36 -11.570 9.283 3.857 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.580 9.769 6.319 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.615 11.535 6.350 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.079 11.811 3.188 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.456 12.681 4.593 1.00 0.00 H new ATOM 542 N GLY A 37 -6.852 6.972 3.791 1.00 0.00 N ATOM 543 CA GLY A 37 -5.958 7.365 4.905 1.00 0.00 C ATOM 544 C GLY A 37 -4.545 7.227 4.369 1.00 0.00 C ATOM 545 O GLY A 37 -3.747 8.141 4.404 1.00 0.00 O ATOM 0 H GLY A 37 -7.506 6.215 3.990 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.157 8.388 5.224 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.111 6.725 5.774 1.00 0.00 H new ATOM 549 N ILE A 38 -4.261 6.081 3.823 1.00 0.00 N ATOM 550 CA ILE A 38 -2.930 5.845 3.214 1.00 0.00 C ATOM 551 C ILE A 38 -3.019 6.165 1.714 1.00 0.00 C ATOM 552 O ILE A 38 -2.056 6.569 1.094 1.00 0.00 O ATOM 553 CB ILE A 38 -2.495 4.391 3.461 1.00 0.00 C ATOM 554 CG1 ILE A 38 -1.601 3.892 2.305 1.00 0.00 C ATOM 555 CG2 ILE A 38 -3.726 3.485 3.617 1.00 0.00 C ATOM 556 CD1 ILE A 38 -2.423 3.082 1.295 1.00 0.00 C ATOM 0 H ILE A 38 -4.903 5.290 3.773 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.178 6.491 3.667 1.00 0.00 H new ATOM 0 HB ILE A 38 -1.917 4.354 4.385 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.136 4.742 1.805 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.794 3.276 2.702 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -3.403 2.459 3.791 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -4.324 3.826 4.462 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -4.326 3.527 2.708 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.774 2.740 0.489 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.866 2.220 1.794 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.214 3.709 0.883 1.00 0.00 H new ATOM 568 N VAL A 39 -4.179 5.992 1.135 1.00 0.00 N ATOM 569 CA VAL A 39 -4.349 6.292 -0.319 1.00 0.00 C ATOM 570 C VAL A 39 -4.236 7.808 -0.525 1.00 0.00 C ATOM 571 O VAL A 39 -3.400 8.280 -1.269 1.00 0.00 O ATOM 572 CB VAL A 39 -5.710 5.750 -0.799 1.00 0.00 C ATOM 573 CG1 VAL A 39 -6.351 6.696 -1.820 1.00 0.00 C ATOM 574 CG2 VAL A 39 -5.500 4.383 -1.454 1.00 0.00 C ATOM 0 H VAL A 39 -5.018 5.655 1.607 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.572 5.805 -0.908 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.372 5.667 0.063 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.310 6.289 -2.141 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.507 7.673 -1.363 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.693 6.800 -2.683 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.458 3.993 -1.796 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.826 4.487 -2.304 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.066 3.695 -0.729 1.00 0.00 H new ATOM 584 N GLU A 40 -5.038 8.570 0.161 1.00 0.00 N ATOM 585 CA GLU A 40 -4.945 10.044 0.043 1.00 0.00 C ATOM 586 C GLU A 40 -3.549 10.436 0.508 1.00 0.00 C ATOM 587 O GLU A 40 -3.055 11.504 0.222 1.00 0.00 O ATOM 588 CB GLU A 40 -5.993 10.699 0.947 1.00 0.00 C ATOM 589 CG GLU A 40 -6.233 12.142 0.499 1.00 0.00 C ATOM 590 CD GLU A 40 -5.421 13.094 1.379 1.00 0.00 C ATOM 591 OE1 GLU A 40 -5.146 12.734 2.512 1.00 0.00 O ATOM 592 OE2 GLU A 40 -5.086 14.166 0.905 1.00 0.00 O ATOM 0 H GLU A 40 -5.756 8.231 0.801 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.123 10.369 -0.982 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.925 10.136 0.906 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.655 10.681 1.983 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.946 12.262 -0.546 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.294 12.383 0.567 1.00 0.00 H new ATOM 599 N GLN A 41 -2.916 9.553 1.226 1.00 0.00 N ATOM 600 CA GLN A 41 -1.550 9.818 1.727 1.00 0.00 C ATOM 601 C GLN A 41 -0.544 9.505 0.617 1.00 0.00 C ATOM 602 O GLN A 41 -0.107 10.379 -0.099 1.00 0.00 O ATOM 603 CB GLN A 41 -1.305 8.914 2.937 1.00 0.00 C ATOM 604 CG GLN A 41 0.143 9.063 3.406 1.00 0.00 C ATOM 605 CD GLN A 41 0.174 9.818 4.736 1.00 0.00 C ATOM 606 OE1 GLN A 41 -0.750 10.705 4.990 1.00 0.00 O flip ATOM 607 NE2 GLN A 41 1.046 9.600 5.553 1.00 0.00 N flip ATOM 0 H GLN A 41 -3.298 8.645 1.489 1.00 0.00 H new ATOM 0 HA GLN A 41 -1.436 10.862 2.020 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -1.988 9.178 3.744 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.508 7.876 2.674 1.00 0.00 H new ATOM 0 HG2 GLN A 41 0.601 8.081 3.522 1.00 0.00 H new ATOM 0 HG3 GLN A 41 0.725 9.600 2.657 1.00 0.00 H new ATOM 0 HE21 GLN A 41 1.768 8.907 5.356 1.00 0.00 H new ATOM 0 HE22 GLN A 41 1.056 10.110 6.437 1.00 0.00 H new ATOM 616 N CYS A 42 -0.194 8.262 0.464 1.00 0.00 N ATOM 617 CA CYS A 42 0.764 7.868 -0.609 1.00 0.00 C ATOM 618 C CYS A 42 0.454 8.667 -1.875 1.00 0.00 C ATOM 619 O CYS A 42 1.335 9.168 -2.541 1.00 0.00 O ATOM 620 CB CYS A 42 0.588 6.377 -0.916 1.00 0.00 C ATOM 621 SG CYS A 42 1.415 5.349 0.328 1.00 0.00 S ATOM 0 H CYS A 42 -0.533 7.492 1.041 1.00 0.00 H new ATOM 0 HA CYS A 42 1.784 8.066 -0.281 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.474 6.132 -0.946 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.994 6.156 -1.903 1.00 0.00 H new ATOM 626 N CYS A 43 -0.800 8.782 -2.213 1.00 0.00 N ATOM 627 CA CYS A 43 -1.177 9.535 -3.441 1.00 0.00 C ATOM 628 C CYS A 43 -0.870 11.026 -3.276 1.00 0.00 C ATOM 629 O CYS A 43 -0.205 11.623 -4.100 1.00 0.00 O ATOM 630 CB CYS A 43 -2.672 9.353 -3.710 1.00 0.00 C ATOM 631 SG CYS A 43 -3.014 9.725 -5.447 1.00 0.00 S ATOM 0 H CYS A 43 -1.581 8.386 -1.691 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.597 9.148 -4.279 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.974 8.331 -3.478 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.253 10.011 -3.064 1.00 0.00 H new ATOM 636 N HIS A 44 -1.350 11.638 -2.229 1.00 0.00 N ATOM 637 CA HIS A 44 -1.084 13.092 -2.036 1.00 0.00 C ATOM 638 C HIS A 44 0.275 13.271 -1.363 1.00 0.00 C ATOM 639 O HIS A 44 1.157 13.912 -1.892 1.00 0.00 O ATOM 640 CB HIS A 44 -2.186 13.702 -1.171 1.00 0.00 C ATOM 641 CG HIS A 44 -3.519 13.367 -1.782 1.00 0.00 C ATOM 642 ND1 HIS A 44 -4.122 12.164 -2.015 1.00 0.00 N flip ATOM 643 CD2 HIS A 44 -4.362 14.352 -2.251 1.00 0.00 C flip ATOM 644 CE1 HIS A 44 -5.337 12.389 -2.629 1.00 0.00 C flip ATOM 645 NE2 HIS A 44 -5.438 13.728 -2.751 1.00 0.00 N flip ATOM 0 H HIS A 44 -1.913 11.197 -1.501 1.00 0.00 H new ATOM 0 HA HIS A 44 -1.073 13.597 -3.002 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.128 13.313 -0.155 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.061 14.783 -1.106 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.189 15.418 -2.221 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.056 11.648 -2.945 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.234 14.207 -3.172 1.00 0.00 H new ATOM 653 N SER A 45 0.459 12.695 -0.211 1.00 0.00 N ATOM 654 CA SER A 45 1.772 12.812 0.478 1.00 0.00 C ATOM 655 C SER A 45 2.678 11.671 -0.007 1.00 0.00 C ATOM 656 O SER A 45 2.859 11.485 -1.194 1.00 0.00 O ATOM 657 CB SER A 45 1.559 12.721 1.990 1.00 0.00 C ATOM 658 OG SER A 45 2.766 13.070 2.659 1.00 0.00 O ATOM 0 H SER A 45 -0.244 12.147 0.285 1.00 0.00 H new ATOM 0 HA SER A 45 2.241 13.769 0.251 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.754 13.389 2.296 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.256 11.711 2.266 1.00 0.00 H new ATOM 0 HG SER A 45 2.631 13.014 3.628 1.00 0.00 H new ATOM 664 N ILE A 46 3.241 10.893 0.882 1.00 0.00 N ATOM 665 CA ILE A 46 4.113 9.770 0.430 1.00 0.00 C ATOM 666 C ILE A 46 4.227 8.737 1.550 1.00 0.00 C ATOM 667 O ILE A 46 3.903 8.998 2.691 1.00 0.00 O ATOM 668 CB ILE A 46 5.518 10.309 0.078 1.00 0.00 C ATOM 669 CG1 ILE A 46 5.535 10.904 -1.339 1.00 0.00 C ATOM 670 CG2 ILE A 46 6.557 9.184 0.160 1.00 0.00 C ATOM 671 CD1 ILE A 46 5.570 12.426 -1.244 1.00 0.00 C ATOM 0 H ILE A 46 3.135 10.986 1.892 1.00 0.00 H new ATOM 0 HA ILE A 46 3.676 9.305 -0.454 1.00 0.00 H new ATOM 0 HB ILE A 46 5.766 11.090 0.797 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.404 10.542 -1.888 1.00 0.00 H new ATOM 0 HG13 ILE A 46 4.652 10.582 -1.892 1.00 0.00 H new ATOM 0 HG21 ILE A 46 7.542 9.579 -0.091 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.575 8.779 1.172 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.294 8.394 -0.543 1.00 0.00 H new ATOM 0 HD11 ILE A 46 5.582 12.853 -2.247 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.687 12.778 -0.711 1.00 0.00 H new ATOM 0 HD13 ILE A 46 6.466 12.736 -0.707 1.00 0.00 H new ATOM 683 N CYS A 47 4.694 7.563 1.224 1.00 0.00 N ATOM 684 CA CYS A 47 4.835 6.505 2.271 1.00 0.00 C ATOM 685 C CYS A 47 5.948 5.534 1.866 1.00 0.00 C ATOM 686 O CYS A 47 6.710 5.796 0.956 1.00 0.00 O ATOM 687 CB CYS A 47 3.523 5.722 2.438 1.00 0.00 C ATOM 688 SG CYS A 47 2.131 6.629 1.712 1.00 0.00 S ATOM 0 H CYS A 47 4.983 7.289 0.285 1.00 0.00 H new ATOM 0 HA CYS A 47 5.080 6.987 3.218 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.614 4.746 1.962 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.334 5.544 3.496 1.00 0.00 H new ATOM 693 N SER A 48 6.054 4.417 2.537 1.00 0.00 N ATOM 694 CA SER A 48 7.125 3.442 2.184 1.00 0.00 C ATOM 695 C SER A 48 6.675 2.012 2.507 1.00 0.00 C ATOM 696 O SER A 48 5.774 1.789 3.288 1.00 0.00 O ATOM 697 CB SER A 48 8.390 3.771 2.975 1.00 0.00 C ATOM 698 OG SER A 48 8.334 5.126 3.403 1.00 0.00 O ATOM 0 H SER A 48 5.449 4.140 3.310 1.00 0.00 H new ATOM 0 HA SER A 48 7.329 3.512 1.115 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.478 3.108 3.836 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.273 3.609 2.357 1.00 0.00 H new ATOM 0 HG SER A 48 9.143 5.342 3.912 1.00 0.00 H new ATOM 704 N LEU A 49 7.316 1.048 1.908 1.00 0.00 N ATOM 705 CA LEU A 49 6.954 -0.380 2.163 1.00 0.00 C ATOM 706 C LEU A 49 6.721 -0.573 3.642 1.00 0.00 C ATOM 707 O LEU A 49 5.901 -1.355 4.079 1.00 0.00 O ATOM 708 CB LEU A 49 8.129 -1.278 1.797 1.00 0.00 C ATOM 709 CG LEU A 49 8.208 -1.513 0.296 1.00 0.00 C ATOM 710 CD1 LEU A 49 7.843 -0.236 -0.460 1.00 0.00 C ATOM 711 CD2 LEU A 49 9.641 -1.912 -0.040 1.00 0.00 C ATOM 0 H LEU A 49 8.081 1.186 1.248 1.00 0.00 H new ATOM 0 HA LEU A 49 6.069 -0.625 1.577 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.057 -0.823 2.144 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.031 -2.234 2.311 1.00 0.00 H new ATOM 0 HG LEU A 49 7.510 -2.297 0.004 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.904 -0.418 -1.533 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.828 0.063 -0.200 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.537 0.559 -0.187 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.728 -2.087 -1.112 1.00 0.00 H new ATOM 0 HD22 LEU A 49 10.320 -1.111 0.253 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.901 -2.823 0.499 1.00 0.00 H new ATOM 723 N TYR A 50 7.485 0.125 4.401 1.00 0.00 N ATOM 724 CA TYR A 50 7.406 0.016 5.862 1.00 0.00 C ATOM 725 C TYR A 50 5.989 0.248 6.317 1.00 0.00 C ATOM 726 O TYR A 50 5.382 -0.560 6.993 1.00 0.00 O ATOM 727 CB TYR A 50 8.307 1.082 6.453 1.00 0.00 C ATOM 728 CG TYR A 50 8.531 0.766 7.888 1.00 0.00 C ATOM 729 CD1 TYR A 50 7.598 1.175 8.837 1.00 0.00 C ATOM 730 CD2 TYR A 50 9.671 0.061 8.264 1.00 0.00 C ATOM 731 CE1 TYR A 50 7.806 0.878 10.190 1.00 0.00 C ATOM 732 CE2 TYR A 50 9.890 -0.241 9.614 1.00 0.00 C ATOM 733 CZ TYR A 50 8.956 0.169 10.581 1.00 0.00 C ATOM 734 OH TYR A 50 9.166 -0.126 11.913 1.00 0.00 O ATOM 0 H TYR A 50 8.182 0.787 4.061 1.00 0.00 H new ATOM 0 HA TYR A 50 7.718 -0.977 6.186 1.00 0.00 H new ATOM 0 HB2 TYR A 50 9.257 1.114 5.919 1.00 0.00 H new ATOM 0 HB3 TYR A 50 7.849 2.066 6.348 1.00 0.00 H new ATOM 0 HD1 TYR A 50 6.717 1.719 8.531 1.00 0.00 H new ATOM 0 HD2 TYR A 50 10.385 -0.252 7.517 1.00 0.00 H new ATOM 0 HE1 TYR A 50 7.086 1.192 10.931 1.00 0.00 H new ATOM 0 HE2 TYR A 50 10.773 -0.787 9.911 1.00 0.00 H new ATOM 0 HH TYR A 50 10.006 -0.621 12.010 1.00 0.00 H new ATOM 744 N GLN A 51 5.465 1.354 5.944 1.00 0.00 N ATOM 745 CA GLN A 51 4.083 1.690 6.334 1.00 0.00 C ATOM 746 C GLN A 51 3.115 0.875 5.484 1.00 0.00 C ATOM 747 O GLN A 51 2.092 0.419 5.952 1.00 0.00 O ATOM 748 CB GLN A 51 3.872 3.175 6.098 1.00 0.00 C ATOM 749 CG GLN A 51 4.771 3.968 7.042 1.00 0.00 C ATOM 750 CD GLN A 51 4.033 4.224 8.357 1.00 0.00 C ATOM 751 OE1 GLN A 51 2.821 4.179 8.407 1.00 0.00 O ATOM 752 NE2 GLN A 51 4.719 4.491 9.435 1.00 0.00 N ATOM 0 H GLN A 51 5.937 2.057 5.375 1.00 0.00 H new ATOM 0 HA GLN A 51 3.908 1.458 7.385 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.101 3.427 5.062 1.00 0.00 H new ATOM 0 HB3 GLN A 51 2.827 3.437 6.266 1.00 0.00 H new ATOM 0 HG2 GLN A 51 5.692 3.417 7.231 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.054 4.915 6.582 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.737 4.529 9.395 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.237 4.661 10.317 1.00 0.00 H new ATOM 761 N LEU A 52 3.440 0.680 4.239 1.00 0.00 N ATOM 762 CA LEU A 52 2.548 -0.119 3.357 1.00 0.00 C ATOM 763 C LEU A 52 2.557 -1.574 3.825 1.00 0.00 C ATOM 764 O LEU A 52 1.667 -2.343 3.517 1.00 0.00 O ATOM 765 CB LEU A 52 3.048 -0.046 1.914 1.00 0.00 C ATOM 766 CG LEU A 52 2.611 1.278 1.289 1.00 0.00 C ATOM 767 CD1 LEU A 52 3.841 2.144 1.013 1.00 0.00 C ATOM 768 CD2 LEU A 52 1.878 1.001 -0.026 1.00 0.00 C ATOM 0 H LEU A 52 4.284 1.039 3.794 1.00 0.00 H new ATOM 0 HA LEU A 52 1.535 0.280 3.405 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.134 -0.131 1.890 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.650 -0.881 1.337 1.00 0.00 H new ATOM 0 HG LEU A 52 1.946 1.802 1.975 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.529 3.088 0.567 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.365 2.340 1.948 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.507 1.622 0.326 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.565 1.944 -0.474 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.545 0.478 -0.711 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.001 0.384 0.169 1.00 0.00 H new ATOM 780 N GLU A 53 3.555 -1.957 4.572 1.00 0.00 N ATOM 781 CA GLU A 53 3.617 -3.361 5.064 1.00 0.00 C ATOM 782 C GLU A 53 2.455 -3.606 6.023 1.00 0.00 C ATOM 783 O GLU A 53 2.084 -4.729 6.299 1.00 0.00 O ATOM 784 CB GLU A 53 4.939 -3.593 5.800 1.00 0.00 C ATOM 785 CG GLU A 53 5.241 -5.093 5.847 1.00 0.00 C ATOM 786 CD GLU A 53 6.754 -5.312 5.777 1.00 0.00 C ATOM 787 OE1 GLU A 53 7.305 -5.164 4.699 1.00 0.00 O ATOM 788 OE2 GLU A 53 7.335 -5.624 6.803 1.00 0.00 O ATOM 0 H GLU A 53 4.329 -1.359 4.862 1.00 0.00 H new ATOM 0 HA GLU A 53 3.551 -4.046 4.219 1.00 0.00 H new ATOM 0 HB2 GLU A 53 5.747 -3.064 5.294 1.00 0.00 H new ATOM 0 HB3 GLU A 53 4.880 -3.191 6.812 1.00 0.00 H new ATOM 0 HG2 GLU A 53 4.842 -5.526 6.764 1.00 0.00 H new ATOM 0 HG3 GLU A 53 4.751 -5.600 5.016 1.00 0.00 H new ATOM 795 N ASN A 54 1.882 -2.556 6.539 1.00 0.00 N ATOM 796 CA ASN A 54 0.749 -2.713 7.489 1.00 0.00 C ATOM 797 C ASN A 54 -0.579 -2.719 6.724 1.00 0.00 C ATOM 798 O ASN A 54 -1.616 -3.033 7.275 1.00 0.00 O ATOM 799 CB ASN A 54 0.760 -1.545 8.479 1.00 0.00 C ATOM 800 CG ASN A 54 1.752 -1.840 9.606 1.00 0.00 C ATOM 801 OD1 ASN A 54 1.754 -2.918 10.163 1.00 0.00 O ATOM 802 ND2 ASN A 54 2.604 -0.918 9.967 1.00 0.00 N ATOM 0 H ASN A 54 2.151 -1.592 6.342 1.00 0.00 H new ATOM 0 HA ASN A 54 0.855 -3.656 8.025 1.00 0.00 H new ATOM 0 HB2 ASN A 54 1.038 -0.624 7.967 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -0.238 -1.393 8.889 1.00 0.00 H new ATOM 0 HD21 ASN A 54 3.270 -1.105 10.717 1.00 0.00 H new ATOM 0 HD22 ASN A 54 2.603 -0.012 9.499 1.00 0.00 H new ATOM 809 N TYR A 55 -0.565 -2.370 5.466 1.00 0.00 N ATOM 810 CA TYR A 55 -1.836 -2.354 4.690 1.00 0.00 C ATOM 811 C TYR A 55 -2.040 -3.720 4.039 1.00 0.00 C ATOM 812 O TYR A 55 -2.948 -3.921 3.257 1.00 0.00 O ATOM 813 CB TYR A 55 -1.744 -1.270 3.623 1.00 0.00 C ATOM 814 CG TYR A 55 -1.904 0.053 4.320 1.00 0.00 C ATOM 815 CD1 TYR A 55 -2.962 0.246 5.217 1.00 0.00 C ATOM 816 CD2 TYR A 55 -0.964 1.069 4.111 1.00 0.00 C ATOM 817 CE1 TYR A 55 -3.086 1.462 5.899 1.00 0.00 C ATOM 818 CE2 TYR A 55 -1.082 2.280 4.799 1.00 0.00 C ATOM 819 CZ TYR A 55 -2.145 2.477 5.693 1.00 0.00 C ATOM 820 OH TYR A 55 -2.260 3.674 6.374 1.00 0.00 O ATOM 0 H TYR A 55 0.268 -2.097 4.945 1.00 0.00 H new ATOM 0 HA TYR A 55 -2.681 -2.144 5.346 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.786 -1.319 3.106 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.520 -1.405 2.870 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.681 -0.542 5.382 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -0.149 0.917 3.419 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.907 1.617 6.583 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.355 3.063 4.642 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.369 4.057 6.515 1.00 0.00 H new ATOM 830 N CYS A 56 -1.195 -4.660 4.359 1.00 0.00 N ATOM 831 CA CYS A 56 -1.320 -6.016 3.773 1.00 0.00 C ATOM 832 C CYS A 56 -2.173 -6.885 4.687 1.00 0.00 C ATOM 833 O CYS A 56 -2.816 -6.405 5.599 1.00 0.00 O ATOM 834 CB CYS A 56 0.071 -6.629 3.642 1.00 0.00 C ATOM 835 SG CYS A 56 0.632 -6.457 1.938 1.00 0.00 S ATOM 0 H CYS A 56 -0.417 -4.542 5.008 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.790 -5.954 2.792 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.766 -6.132 4.319 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.047 -7.681 3.926 1.00 0.00 H new ATOM 840 N ASN A 57 -2.164 -8.168 4.455 1.00 0.00 N ATOM 841 CA ASN A 57 -2.957 -9.091 5.307 1.00 0.00 C ATOM 842 C ASN A 57 -4.310 -8.461 5.648 1.00 0.00 C ATOM 843 O ASN A 57 -4.824 -7.725 4.821 1.00 0.00 O ATOM 844 CB ASN A 57 -2.180 -9.377 6.595 1.00 0.00 C ATOM 845 CG ASN A 57 -1.942 -8.070 7.352 1.00 0.00 C ATOM 846 OD1 ASN A 57 -1.018 -7.340 7.050 1.00 0.00 O ATOM 847 ND2 ASN A 57 -2.739 -7.742 8.331 1.00 0.00 N ATOM 848 OXT ASN A 57 -4.809 -8.725 6.729 1.00 0.00 O ATOM 0 H ASN A 57 -1.637 -8.618 3.706 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.130 -10.022 4.767 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -2.737 -10.075 7.220 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -1.227 -9.851 6.359 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.587 -6.873 8.843 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -3.514 -8.354 8.584 1.00 0.00 H new