USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=9 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 Set 1.1: A 41 GLN : amide:sc= -0.314 K(o=-1.1,f=-8.4!) USER MOD Set 1.2: A 51 GLN : amide:sc= -0.818! C(o=-1.1!,f=-10!) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= -6.12! C(o=-6.1!,f=-7.1!) USER MOD Single : A 5 HIS : no HE2:sc= -10.1! C(o=-10!,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 172:sc= -4.77! USER MOD Single : A 44 HIS :FLIP no HD1:sc= -3.39! C(o=-7.7!,f=-3.4!) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0508 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc= -13.1! C(o=-13!,f=-17!) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc=-0.00569 X(o=-0.0057,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 10.904 4.244 -3.124 1.00 0.00 N ATOM 24 CA VAL A 2 11.398 5.178 -2.071 1.00 0.00 C ATOM 25 C VAL A 2 10.273 6.121 -1.654 1.00 0.00 C ATOM 26 O VAL A 2 9.121 5.916 -1.977 1.00 0.00 O ATOM 27 CB VAL A 2 12.566 5.997 -2.625 1.00 0.00 C ATOM 28 CG1 VAL A 2 13.796 5.104 -2.748 1.00 0.00 C ATOM 29 CG2 VAL A 2 12.194 6.549 -4.001 1.00 0.00 C ATOM 0 HA VAL A 2 11.730 4.604 -1.206 1.00 0.00 H new ATOM 0 HB VAL A 2 12.784 6.825 -1.950 1.00 0.00 H new ATOM 0 HG11 VAL A 2 14.630 5.685 -3.143 1.00 0.00 H new ATOM 0 HG12 VAL A 2 14.060 4.711 -1.766 1.00 0.00 H new ATOM 0 HG13 VAL A 2 13.579 4.277 -3.423 1.00 0.00 H new ATOM 0 HG21 VAL A 2 13.026 7.132 -4.396 1.00 0.00 H new ATOM 0 HG22 VAL A 2 11.977 5.723 -4.678 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.314 7.186 -3.912 1.00 0.00 H new ATOM 39 N ASN A 3 10.605 7.160 -0.945 1.00 0.00 N ATOM 40 CA ASN A 3 9.562 8.130 -0.511 1.00 0.00 C ATOM 41 C ASN A 3 8.923 8.755 -1.743 1.00 0.00 C ATOM 42 O ASN A 3 9.347 9.790 -2.218 1.00 0.00 O ATOM 43 CB ASN A 3 10.200 9.223 0.348 1.00 0.00 C ATOM 44 CG ASN A 3 10.489 8.672 1.745 1.00 0.00 C ATOM 45 OD1 ASN A 3 11.513 8.060 1.968 1.00 0.00 O ATOM 46 ND2 ASN A 3 9.620 8.864 2.700 1.00 0.00 N ATOM 0 H ASN A 3 11.555 7.381 -0.646 1.00 0.00 H new ATOM 0 HA ASN A 3 8.802 7.614 0.076 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.123 9.571 -0.115 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.533 10.083 0.416 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.801 8.499 3.635 1.00 0.00 H new ATOM 0 HD22 ASN A 3 8.760 9.379 2.511 1.00 0.00 H new ATOM 53 N GLN A 4 7.900 8.140 -2.262 1.00 0.00 N ATOM 54 CA GLN A 4 7.241 8.712 -3.458 1.00 0.00 C ATOM 55 C GLN A 4 5.738 8.846 -3.209 1.00 0.00 C ATOM 56 O GLN A 4 5.221 8.448 -2.170 1.00 0.00 O ATOM 57 CB GLN A 4 7.505 7.813 -4.679 1.00 0.00 C ATOM 58 CG GLN A 4 6.487 6.666 -4.740 1.00 0.00 C ATOM 59 CD GLN A 4 6.728 5.700 -3.579 1.00 0.00 C ATOM 60 OE1 GLN A 4 7.708 4.984 -3.565 1.00 0.00 O ATOM 61 NE2 GLN A 4 5.864 5.648 -2.600 1.00 0.00 N ATOM 0 H GLN A 4 7.496 7.272 -1.910 1.00 0.00 H new ATOM 0 HA GLN A 4 7.652 9.702 -3.657 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.447 8.406 -5.592 1.00 0.00 H new ATOM 0 HB3 GLN A 4 8.515 7.407 -4.626 1.00 0.00 H new ATOM 0 HG2 GLN A 4 5.473 7.064 -4.690 1.00 0.00 H new ATOM 0 HG3 GLN A 4 6.576 6.138 -5.689 1.00 0.00 H new ATOM 0 HE21 GLN A 4 5.041 6.250 -2.614 1.00 0.00 H new ATOM 0 HE22 GLN A 4 6.013 5.005 -1.822 1.00 0.00 H new ATOM 70 N HIS A 5 5.039 9.409 -4.158 1.00 0.00 N ATOM 71 CA HIS A 5 3.571 9.590 -4.015 1.00 0.00 C ATOM 72 C HIS A 5 2.870 8.358 -4.587 1.00 0.00 C ATOM 73 O HIS A 5 2.793 8.177 -5.785 1.00 0.00 O ATOM 74 CB HIS A 5 3.141 10.829 -4.803 1.00 0.00 C ATOM 75 CG HIS A 5 3.496 12.066 -4.023 1.00 0.00 C ATOM 76 ND1 HIS A 5 2.544 12.784 -3.332 1.00 0.00 N ATOM 77 CD2 HIS A 5 4.696 12.697 -3.844 1.00 0.00 C ATOM 78 CE1 HIS A 5 3.185 13.816 -2.762 1.00 0.00 C ATOM 79 NE2 HIS A 5 4.502 13.803 -3.047 1.00 0.00 N ATOM 0 H HIS A 5 5.430 9.754 -5.035 1.00 0.00 H new ATOM 0 HA HIS A 5 3.307 9.716 -2.965 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.634 10.845 -5.775 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.068 10.800 -4.991 1.00 0.00 H new ATOM 0 HD1 HIS A 5 1.548 12.573 -3.267 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.641 12.380 -4.260 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.704 14.565 -2.150 1.00 0.00 H new ATOM 87 N LEU A 6 2.373 7.499 -3.744 1.00 0.00 N ATOM 88 CA LEU A 6 1.700 6.272 -4.246 1.00 0.00 C ATOM 89 C LEU A 6 0.182 6.422 -4.175 1.00 0.00 C ATOM 90 O LEU A 6 -0.370 6.933 -3.223 1.00 0.00 O ATOM 91 CB LEU A 6 2.138 5.081 -3.398 1.00 0.00 C ATOM 92 CG LEU A 6 2.808 4.052 -4.297 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.896 4.738 -5.123 1.00 0.00 C ATOM 94 CD2 LEU A 6 3.436 2.963 -3.433 1.00 0.00 C ATOM 0 H LEU A 6 2.404 7.594 -2.729 1.00 0.00 H new ATOM 0 HA LEU A 6 1.982 6.113 -5.287 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.828 5.407 -2.619 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.277 4.639 -2.897 1.00 0.00 H new ATOM 0 HG LEU A 6 2.069 3.608 -4.964 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.379 4.005 -5.769 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.449 5.522 -5.735 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.637 5.177 -4.455 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.917 2.223 -4.073 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.178 3.407 -2.770 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.662 2.479 -2.838 1.00 0.00 H new ATOM 106 N CYS A 7 -0.500 5.962 -5.183 1.00 0.00 N ATOM 107 CA CYS A 7 -1.982 6.048 -5.186 1.00 0.00 C ATOM 108 C CYS A 7 -2.534 4.656 -5.457 1.00 0.00 C ATOM 109 O CYS A 7 -1.799 3.767 -5.829 1.00 0.00 O ATOM 110 CB CYS A 7 -2.447 7.008 -6.283 1.00 0.00 C ATOM 111 SG CYS A 7 -1.605 8.599 -6.095 1.00 0.00 S ATOM 0 H CYS A 7 -0.091 5.527 -6.010 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.339 6.419 -4.225 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.233 6.586 -7.265 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.526 7.147 -6.225 1.00 0.00 H new ATOM 116 N GLY A 8 -3.814 4.466 -5.262 1.00 0.00 N ATOM 117 CA GLY A 8 -4.442 3.126 -5.491 1.00 0.00 C ATOM 118 C GLY A 8 -3.649 2.319 -6.523 1.00 0.00 C ATOM 119 O GLY A 8 -3.349 1.162 -6.319 1.00 0.00 O ATOM 0 H GLY A 8 -4.460 5.191 -4.950 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.488 2.576 -4.551 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.468 3.255 -5.835 1.00 0.00 H new ATOM 123 N SER A 9 -3.303 2.920 -7.628 1.00 0.00 N ATOM 124 CA SER A 9 -2.533 2.178 -8.666 1.00 0.00 C ATOM 125 C SER A 9 -1.171 1.753 -8.114 1.00 0.00 C ATOM 126 O SER A 9 -0.921 0.583 -7.904 1.00 0.00 O ATOM 127 CB SER A 9 -2.333 3.074 -9.890 1.00 0.00 C ATOM 128 OG SER A 9 -3.592 3.325 -10.498 1.00 0.00 O ATOM 0 H SER A 9 -3.519 3.890 -7.857 1.00 0.00 H new ATOM 0 HA SER A 9 -3.091 1.286 -8.951 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.865 4.013 -9.595 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.662 2.593 -10.602 1.00 0.00 H new ATOM 0 HG SER A 9 -3.468 3.900 -11.282 1.00 0.00 H new ATOM 134 N ASP A 10 -0.285 2.680 -7.872 1.00 0.00 N ATOM 135 CA ASP A 10 1.042 2.296 -7.335 1.00 0.00 C ATOM 136 C ASP A 10 0.857 1.763 -5.921 1.00 0.00 C ATOM 137 O ASP A 10 1.754 1.186 -5.340 1.00 0.00 O ATOM 138 CB ASP A 10 1.971 3.512 -7.321 1.00 0.00 C ATOM 139 CG ASP A 10 2.527 3.744 -8.728 1.00 0.00 C ATOM 140 OD1 ASP A 10 2.834 2.766 -9.389 1.00 0.00 O ATOM 141 OD2 ASP A 10 2.637 4.894 -9.118 1.00 0.00 O ATOM 0 H ASP A 10 -0.425 3.679 -8.023 1.00 0.00 H new ATOM 0 HA ASP A 10 1.490 1.527 -7.964 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.428 4.394 -6.983 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.788 3.351 -6.617 1.00 0.00 H new ATOM 146 N LEU A 11 -0.313 1.926 -5.370 1.00 0.00 N ATOM 147 CA LEU A 11 -0.560 1.402 -4.011 1.00 0.00 C ATOM 148 C LEU A 11 -0.653 -0.110 -4.062 1.00 0.00 C ATOM 149 O LEU A 11 -0.034 -0.796 -3.282 1.00 0.00 O ATOM 150 CB LEU A 11 -1.869 1.949 -3.457 1.00 0.00 C ATOM 151 CG LEU A 11 -1.608 2.611 -2.111 1.00 0.00 C ATOM 152 CD1 LEU A 11 -1.762 4.118 -2.233 1.00 0.00 C ATOM 153 CD2 LEU A 11 -2.624 2.081 -1.107 1.00 0.00 C ATOM 0 H LEU A 11 -1.104 2.400 -5.806 1.00 0.00 H new ATOM 0 HA LEU A 11 0.263 1.712 -3.367 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.299 2.670 -4.153 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.595 1.143 -3.344 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.594 2.385 -1.781 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.573 4.583 -1.265 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.048 4.499 -2.964 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.775 4.355 -2.558 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.452 2.545 -0.136 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.631 2.318 -1.449 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.517 1.000 -1.017 1.00 0.00 H new ATOM 165 N VAL A 12 -1.421 -0.637 -4.974 1.00 0.00 N ATOM 166 CA VAL A 12 -1.541 -2.116 -5.045 1.00 0.00 C ATOM 167 C VAL A 12 -0.216 -2.678 -5.510 1.00 0.00 C ATOM 168 O VAL A 12 0.166 -3.754 -5.139 1.00 0.00 O ATOM 169 CB VAL A 12 -2.639 -2.515 -6.027 1.00 0.00 C ATOM 170 CG1 VAL A 12 -3.996 -2.346 -5.363 1.00 0.00 C ATOM 171 CG2 VAL A 12 -2.562 -1.637 -7.278 1.00 0.00 C ATOM 0 H VAL A 12 -1.963 -0.115 -5.663 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.799 -2.511 -4.062 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.504 -3.557 -6.316 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.782 -2.631 -6.063 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.050 -2.981 -4.479 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.131 -1.305 -5.070 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.348 -1.927 -7.975 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.693 -0.592 -6.998 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.590 -1.766 -7.754 1.00 0.00 H new ATOM 181 N GLU A 13 0.495 -1.936 -6.299 1.00 0.00 N ATOM 182 CA GLU A 13 1.821 -2.410 -6.769 1.00 0.00 C ATOM 183 C GLU A 13 2.756 -2.423 -5.566 1.00 0.00 C ATOM 184 O GLU A 13 3.277 -3.449 -5.173 1.00 0.00 O ATOM 185 CB GLU A 13 2.351 -1.432 -7.809 1.00 0.00 C ATOM 186 CG GLU A 13 1.872 -1.856 -9.194 1.00 0.00 C ATOM 187 CD GLU A 13 3.075 -2.219 -10.066 1.00 0.00 C ATOM 188 OE1 GLU A 13 3.954 -1.384 -10.206 1.00 0.00 O ATOM 189 OE2 GLU A 13 3.098 -3.327 -10.578 1.00 0.00 O ATOM 0 H GLU A 13 0.216 -1.017 -6.642 1.00 0.00 H new ATOM 0 HA GLU A 13 1.750 -3.404 -7.210 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.004 -0.423 -7.585 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.440 -1.408 -7.780 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.200 -2.710 -9.111 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.306 -1.048 -9.657 1.00 0.00 H new ATOM 196 N ALA A 14 2.949 -1.283 -4.963 1.00 0.00 N ATOM 197 CA ALA A 14 3.824 -1.218 -3.761 1.00 0.00 C ATOM 198 C ALA A 14 3.353 -2.275 -2.777 1.00 0.00 C ATOM 199 O ALA A 14 4.122 -3.069 -2.276 1.00 0.00 O ATOM 200 CB ALA A 14 3.710 0.164 -3.118 1.00 0.00 C ATOM 0 H ALA A 14 2.539 -0.395 -5.251 1.00 0.00 H new ATOM 0 HA ALA A 14 4.863 -1.394 -4.040 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.351 0.210 -2.238 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.021 0.925 -3.834 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.676 0.344 -2.823 1.00 0.00 H new ATOM 206 N LEU A 15 2.079 -2.301 -2.521 1.00 0.00 N ATOM 207 CA LEU A 15 1.519 -3.312 -1.596 1.00 0.00 C ATOM 208 C LEU A 15 1.736 -4.690 -2.210 1.00 0.00 C ATOM 209 O LEU A 15 2.148 -5.625 -1.559 1.00 0.00 O ATOM 210 CB LEU A 15 0.030 -3.054 -1.444 1.00 0.00 C ATOM 211 CG LEU A 15 -0.211 -2.219 -0.190 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.439 -1.355 -0.379 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.449 -3.150 0.994 1.00 0.00 C ATOM 0 H LEU A 15 1.396 -1.656 -2.919 1.00 0.00 H new ATOM 0 HA LEU A 15 2.002 -3.258 -0.621 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.352 -2.532 -2.321 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.509 -3.999 -1.375 1.00 0.00 H new ATOM 0 HG LEU A 15 0.659 -1.588 -0.007 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.607 -0.760 0.519 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.289 -0.692 -1.231 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.306 -1.990 -0.562 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.622 -2.558 1.893 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.321 -3.774 0.797 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.425 -3.784 1.140 1.00 0.00 H new ATOM 225 N TYR A 16 1.485 -4.791 -3.477 1.00 0.00 N ATOM 226 CA TYR A 16 1.687 -6.074 -4.199 1.00 0.00 C ATOM 227 C TYR A 16 3.137 -6.494 -3.994 1.00 0.00 C ATOM 228 O TYR A 16 3.502 -7.645 -4.123 1.00 0.00 O ATOM 229 CB TYR A 16 1.405 -5.825 -5.684 1.00 0.00 C ATOM 230 CG TYR A 16 2.085 -6.852 -6.542 1.00 0.00 C ATOM 231 CD1 TYR A 16 1.647 -8.178 -6.531 1.00 0.00 C ATOM 232 CD2 TYR A 16 3.150 -6.465 -7.359 1.00 0.00 C ATOM 233 CE1 TYR A 16 2.279 -9.127 -7.343 1.00 0.00 C ATOM 234 CE2 TYR A 16 3.787 -7.410 -8.172 1.00 0.00 C ATOM 235 CZ TYR A 16 3.351 -8.744 -8.165 1.00 0.00 C ATOM 236 OH TYR A 16 3.976 -9.678 -8.964 1.00 0.00 O ATOM 0 H TYR A 16 1.142 -4.025 -4.057 1.00 0.00 H new ATOM 0 HA TYR A 16 1.026 -6.860 -3.834 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.330 -5.851 -5.863 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.750 -4.829 -5.961 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.823 -8.471 -5.898 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.482 -5.437 -7.363 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.942 -10.153 -7.337 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.612 -7.113 -8.803 1.00 0.00 H new ATOM 0 HH TYR A 16 4.696 -9.247 -9.470 1.00 0.00 H new ATOM 246 N LEU A 17 3.955 -5.543 -3.669 1.00 0.00 N ATOM 247 CA LEU A 17 5.390 -5.805 -3.434 1.00 0.00 C ATOM 248 C LEU A 17 5.598 -6.168 -1.970 1.00 0.00 C ATOM 249 O LEU A 17 5.953 -7.277 -1.624 1.00 0.00 O ATOM 250 CB LEU A 17 6.142 -4.515 -3.740 1.00 0.00 C ATOM 251 CG LEU A 17 7.049 -4.696 -4.957 1.00 0.00 C ATOM 252 CD1 LEU A 17 6.339 -5.528 -6.030 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.386 -3.321 -5.533 1.00 0.00 C ATOM 0 H LEU A 17 3.679 -4.568 -3.554 1.00 0.00 H new ATOM 0 HA LEU A 17 5.745 -6.623 -4.061 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.432 -3.709 -3.926 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.738 -4.222 -2.876 1.00 0.00 H new ATOM 0 HG LEU A 17 7.959 -5.213 -4.651 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.997 -5.649 -6.891 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.089 -6.508 -5.624 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.426 -5.020 -6.340 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.033 -3.439 -6.402 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.467 -2.816 -5.831 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.899 -2.726 -4.777 1.00 0.00 H new ATOM 265 N VAL A 18 5.374 -5.221 -1.115 1.00 0.00 N ATOM 266 CA VAL A 18 5.548 -5.461 0.351 1.00 0.00 C ATOM 267 C VAL A 18 4.848 -6.753 0.735 1.00 0.00 C ATOM 268 O VAL A 18 5.251 -7.447 1.646 1.00 0.00 O ATOM 269 CB VAL A 18 4.945 -4.317 1.180 1.00 0.00 C ATOM 270 CG1 VAL A 18 6.066 -3.516 1.824 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.111 -3.387 0.301 1.00 0.00 C ATOM 0 H VAL A 18 5.074 -4.278 -1.363 1.00 0.00 H new ATOM 0 HA VAL A 18 6.617 -5.521 0.558 1.00 0.00 H new ATOM 0 HB VAL A 18 4.300 -4.749 1.945 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.641 -2.703 2.413 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.652 -4.167 2.473 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.710 -3.103 1.048 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.695 -2.585 0.911 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.742 -2.960 -0.478 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.300 -3.951 -0.159 1.00 0.00 H new ATOM 281 N CYS A 19 3.797 -7.076 0.049 1.00 0.00 N ATOM 282 CA CYS A 19 3.062 -8.322 0.377 1.00 0.00 C ATOM 283 C CYS A 19 3.629 -9.471 -0.444 1.00 0.00 C ATOM 284 O CYS A 19 4.326 -10.332 0.054 1.00 0.00 O ATOM 285 CB CYS A 19 1.577 -8.145 0.052 1.00 0.00 C ATOM 286 SG CYS A 19 0.631 -8.093 1.589 1.00 0.00 S ATOM 0 H CYS A 19 3.414 -6.533 -0.725 1.00 0.00 H new ATOM 0 HA CYS A 19 3.174 -8.541 1.439 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.424 -7.226 -0.514 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.230 -8.967 -0.574 1.00 0.00 H new ATOM 291 N GLY A 20 3.329 -9.478 -1.705 1.00 0.00 N ATOM 292 CA GLY A 20 3.835 -10.556 -2.601 1.00 0.00 C ATOM 293 C GLY A 20 3.693 -11.926 -1.923 1.00 0.00 C ATOM 294 O GLY A 20 4.389 -12.860 -2.267 1.00 0.00 O ATOM 0 H GLY A 20 2.748 -8.776 -2.164 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.280 -10.548 -3.539 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.881 -10.372 -2.848 1.00 0.00 H new ATOM 298 N GLU A 21 2.793 -12.053 -0.976 1.00 0.00 N ATOM 299 CA GLU A 21 2.601 -13.366 -0.283 1.00 0.00 C ATOM 300 C GLU A 21 1.962 -13.140 1.087 1.00 0.00 C ATOM 301 O GLU A 21 1.394 -14.039 1.675 1.00 0.00 O ATOM 302 CB GLU A 21 3.951 -14.062 -0.091 1.00 0.00 C ATOM 303 CG GLU A 21 4.116 -15.155 -1.149 1.00 0.00 C ATOM 304 CD GLU A 21 3.795 -16.517 -0.531 1.00 0.00 C ATOM 305 OE1 GLU A 21 2.621 -16.819 -0.388 1.00 0.00 O ATOM 306 OE2 GLU A 21 4.728 -17.235 -0.211 1.00 0.00 O ATOM 0 H GLU A 21 2.183 -11.302 -0.653 1.00 0.00 H new ATOM 0 HA GLU A 21 1.952 -13.991 -0.896 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.761 -13.337 -0.172 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.010 -14.495 0.907 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.454 -14.962 -1.993 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.135 -15.150 -1.536 1.00 0.00 H new ATOM 313 N ARG A 22 2.055 -11.947 1.606 1.00 0.00 N ATOM 314 CA ARG A 22 1.459 -11.665 2.943 1.00 0.00 C ATOM 315 C ARG A 22 -0.061 -11.554 2.820 1.00 0.00 C ATOM 316 O ARG A 22 -0.755 -11.310 3.787 1.00 0.00 O ATOM 317 CB ARG A 22 2.016 -10.348 3.482 1.00 0.00 C ATOM 318 CG ARG A 22 2.981 -10.631 4.635 1.00 0.00 C ATOM 319 CD ARG A 22 3.353 -9.316 5.322 1.00 0.00 C ATOM 320 NE ARG A 22 3.995 -9.606 6.635 1.00 0.00 N ATOM 321 CZ ARG A 22 3.471 -9.140 7.736 1.00 0.00 C ATOM 322 NH1 ARG A 22 3.456 -7.853 7.959 1.00 0.00 N ATOM 323 NH2 ARG A 22 2.959 -9.958 8.614 1.00 0.00 N ATOM 0 H ARG A 22 2.518 -11.154 1.162 1.00 0.00 H new ATOM 0 HA ARG A 22 1.710 -12.478 3.624 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.531 -9.808 2.688 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.201 -9.710 3.825 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.519 -11.310 5.352 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.878 -11.124 4.260 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.033 -8.743 4.691 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.462 -8.705 5.468 1.00 0.00 H new ATOM 0 HE ARG A 22 4.845 -10.169 6.674 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.854 -7.212 7.273 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.046 -7.489 8.819 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.968 -10.963 8.441 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.550 -9.592 9.474 1.00 0.00 H new ATOM 337 N GLY A 23 -0.590 -11.720 1.638 1.00 0.00 N ATOM 338 CA GLY A 23 -2.064 -11.612 1.465 1.00 0.00 C ATOM 339 C GLY A 23 -2.504 -10.189 1.807 1.00 0.00 C ATOM 340 O GLY A 23 -3.075 -9.937 2.849 1.00 0.00 O ATOM 0 H GLY A 23 -0.065 -11.925 0.788 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.341 -11.855 0.439 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.572 -12.328 2.111 1.00 0.00 H new ATOM 344 N PHE A 24 -2.232 -9.253 0.939 1.00 0.00 N ATOM 345 CA PHE A 24 -2.623 -7.845 1.218 1.00 0.00 C ATOM 346 C PHE A 24 -4.133 -7.678 1.034 1.00 0.00 C ATOM 347 O PHE A 24 -4.850 -8.622 0.769 1.00 0.00 O ATOM 348 CB PHE A 24 -1.866 -6.904 0.259 1.00 0.00 C ATOM 349 CG PHE A 24 -2.778 -6.427 -0.854 1.00 0.00 C ATOM 350 CD1 PHE A 24 -3.313 -7.344 -1.773 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.099 -5.068 -0.954 1.00 0.00 C ATOM 352 CE1 PHE A 24 -4.163 -6.895 -2.792 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.951 -4.621 -1.969 1.00 0.00 C ATOM 354 CZ PHE A 24 -4.483 -5.534 -2.889 1.00 0.00 C ATOM 0 H PHE A 24 -1.756 -9.404 0.050 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.365 -7.594 2.247 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.480 -6.048 0.812 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.007 -7.423 -0.165 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.070 -8.393 -1.694 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.688 -4.364 -0.246 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.572 -7.598 -3.503 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.199 -3.572 -2.044 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.140 -5.189 -3.673 1.00 0.00 H new ATOM 364 N PHE A 25 -4.609 -6.470 1.155 1.00 0.00 N ATOM 365 CA PHE A 25 -6.060 -6.222 0.969 1.00 0.00 C ATOM 366 C PHE A 25 -6.302 -4.735 0.716 1.00 0.00 C ATOM 367 O PHE A 25 -5.388 -3.962 0.509 1.00 0.00 O ATOM 368 CB PHE A 25 -6.813 -6.648 2.226 1.00 0.00 C ATOM 369 CG PHE A 25 -6.348 -5.808 3.388 1.00 0.00 C ATOM 370 CD1 PHE A 25 -5.022 -5.900 3.832 1.00 0.00 C ATOM 371 CD2 PHE A 25 -7.238 -4.931 4.020 1.00 0.00 C ATOM 372 CE1 PHE A 25 -4.587 -5.116 4.906 1.00 0.00 C ATOM 373 CE2 PHE A 25 -6.802 -4.147 5.095 1.00 0.00 C ATOM 374 CZ PHE A 25 -5.476 -4.238 5.540 1.00 0.00 C ATOM 0 H PHE A 25 -4.052 -5.644 1.375 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.416 -6.797 0.114 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.886 -6.527 2.080 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.636 -7.704 2.431 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.335 -6.577 3.345 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -8.260 -4.859 3.678 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.565 -5.188 5.247 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -7.489 -3.471 5.582 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.140 -3.633 6.369 1.00 0.00 H new ATOM 384 N TYR A 26 -7.538 -4.339 0.750 1.00 0.00 N ATOM 385 CA TYR A 26 -7.899 -2.912 0.538 1.00 0.00 C ATOM 386 C TYR A 26 -9.204 -2.677 1.308 1.00 0.00 C ATOM 387 O TYR A 26 -10.255 -3.135 0.906 1.00 0.00 O ATOM 388 CB TYR A 26 -8.126 -2.666 -0.960 1.00 0.00 C ATOM 389 CG TYR A 26 -7.476 -1.372 -1.417 1.00 0.00 C ATOM 390 CD1 TYR A 26 -6.261 -0.933 -0.857 1.00 0.00 C ATOM 391 CD2 TYR A 26 -8.088 -0.615 -2.428 1.00 0.00 C ATOM 392 CE1 TYR A 26 -5.675 0.256 -1.312 1.00 0.00 C ATOM 393 CE2 TYR A 26 -7.496 0.570 -2.880 1.00 0.00 C ATOM 394 CZ TYR A 26 -6.291 1.006 -2.321 1.00 0.00 C ATOM 395 OH TYR A 26 -5.706 2.175 -2.766 1.00 0.00 O ATOM 0 H TYR A 26 -8.332 -4.956 0.919 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.113 -2.240 0.882 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.720 -3.500 -1.532 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.196 -2.629 -1.166 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.782 -1.510 -0.080 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -9.020 -0.948 -2.859 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.744 0.595 -0.882 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.970 1.147 -3.660 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.190 2.504 -3.552 1.00 0.00 H new ATOM 518 N ARG A 36 -8.327 5.734 2.135 1.00 0.00 N ATOM 519 CA ARG A 36 -7.585 6.998 1.929 1.00 0.00 C ATOM 520 C ARG A 36 -6.407 7.087 2.893 1.00 0.00 C ATOM 521 O ARG A 36 -5.436 7.756 2.611 1.00 0.00 O ATOM 522 CB ARG A 36 -8.515 8.187 2.119 1.00 0.00 C ATOM 523 CG ARG A 36 -8.789 8.405 3.608 1.00 0.00 C ATOM 524 CD ARG A 36 -9.646 7.257 4.148 1.00 0.00 C ATOM 525 NE ARG A 36 -10.016 7.535 5.564 1.00 0.00 N ATOM 526 CZ ARG A 36 -9.661 6.704 6.506 1.00 0.00 C ATOM 527 NH1 ARG A 36 -8.509 6.847 7.101 1.00 0.00 N ATOM 528 NH2 ARG A 36 -10.458 5.731 6.851 1.00 0.00 N ATOM 0 HA ARG A 36 -7.198 7.014 0.910 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -8.066 9.082 1.689 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.452 8.014 1.590 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.849 8.459 4.157 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.301 9.356 3.758 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.545 7.144 3.542 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.097 6.318 4.082 1.00 0.00 H new ATOM 0 HE ARG A 36 -10.547 8.374 5.797 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.886 7.608 6.830 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.231 6.198 7.837 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.358 5.620 6.385 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.181 5.081 7.587 1.00 0.00 H new ATOM 542 N GLY A 37 -6.441 6.401 4.002 1.00 0.00 N ATOM 543 CA GLY A 37 -5.265 6.452 4.917 1.00 0.00 C ATOM 544 C GLY A 37 -4.036 6.264 4.038 1.00 0.00 C ATOM 545 O GLY A 37 -3.043 6.954 4.158 1.00 0.00 O ATOM 0 H GLY A 37 -7.218 5.817 4.311 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.224 7.404 5.446 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.326 5.670 5.674 1.00 0.00 H new ATOM 549 N ILE A 38 -4.145 5.358 3.106 1.00 0.00 N ATOM 550 CA ILE A 38 -3.047 5.128 2.142 1.00 0.00 C ATOM 551 C ILE A 38 -3.318 5.966 0.895 1.00 0.00 C ATOM 552 O ILE A 38 -2.544 6.818 0.503 1.00 0.00 O ATOM 553 CB ILE A 38 -3.000 3.661 1.713 1.00 0.00 C ATOM 554 CG1 ILE A 38 -3.614 2.725 2.758 1.00 0.00 C ATOM 555 CG2 ILE A 38 -1.559 3.267 1.483 1.00 0.00 C ATOM 556 CD1 ILE A 38 -4.552 1.759 2.033 1.00 0.00 C ATOM 0 H ILE A 38 -4.962 4.762 2.975 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.103 5.399 2.615 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.587 3.563 0.800 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.833 2.176 3.283 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -4.161 3.297 3.508 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.512 2.222 1.176 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.131 3.894 0.701 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.994 3.400 2.405 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -5.004 1.079 2.756 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.335 2.323 1.527 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.987 1.185 1.299 1.00 0.00 H new ATOM 568 N VAL A 39 -4.424 5.686 0.261 1.00 0.00 N ATOM 569 CA VAL A 39 -4.816 6.393 -0.992 1.00 0.00 C ATOM 570 C VAL A 39 -4.751 7.912 -0.822 1.00 0.00 C ATOM 571 O VAL A 39 -4.427 8.631 -1.746 1.00 0.00 O ATOM 572 CB VAL A 39 -6.241 5.975 -1.376 1.00 0.00 C ATOM 573 CG1 VAL A 39 -6.851 7.016 -2.320 1.00 0.00 C ATOM 574 CG2 VAL A 39 -6.195 4.619 -2.083 1.00 0.00 C ATOM 0 H VAL A 39 -5.090 4.977 0.568 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.115 6.116 -1.780 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.851 5.904 -0.476 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.863 6.714 -2.589 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.882 7.985 -1.822 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.243 7.091 -3.221 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.206 4.318 -2.358 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.583 4.698 -2.981 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.764 3.874 -1.414 1.00 0.00 H new ATOM 584 N GLU A 40 -5.056 8.410 0.331 1.00 0.00 N ATOM 585 CA GLU A 40 -5.007 9.886 0.518 1.00 0.00 C ATOM 586 C GLU A 40 -3.618 10.269 1.005 1.00 0.00 C ATOM 587 O GLU A 40 -3.203 11.408 0.919 1.00 0.00 O ATOM 588 CB GLU A 40 -6.070 10.345 1.527 1.00 0.00 C ATOM 589 CG GLU A 40 -5.718 11.738 2.060 1.00 0.00 C ATOM 590 CD GLU A 40 -7.001 12.544 2.270 1.00 0.00 C ATOM 591 OE1 GLU A 40 -7.626 12.368 3.302 1.00 0.00 O ATOM 592 OE2 GLU A 40 -7.337 13.324 1.393 1.00 0.00 O ATOM 0 H GLU A 40 -5.336 7.871 1.150 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.217 10.378 -0.432 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.050 10.365 1.051 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.131 9.635 2.352 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.172 11.652 3.000 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.063 12.253 1.357 1.00 0.00 H new ATOM 599 N GLN A 41 -2.894 9.321 1.519 1.00 0.00 N ATOM 600 CA GLN A 41 -1.532 9.615 2.015 1.00 0.00 C ATOM 601 C GLN A 41 -0.521 9.406 0.884 1.00 0.00 C ATOM 602 O GLN A 41 -0.157 10.334 0.196 1.00 0.00 O ATOM 603 CB GLN A 41 -1.227 8.699 3.200 1.00 0.00 C ATOM 604 CG GLN A 41 0.104 9.111 3.828 1.00 0.00 C ATOM 605 CD GLN A 41 0.823 7.879 4.374 1.00 0.00 C ATOM 606 OE1 GLN A 41 0.300 6.783 4.325 1.00 0.00 O ATOM 607 NE2 GLN A 41 2.010 8.014 4.896 1.00 0.00 N ATOM 0 H GLN A 41 -3.191 8.350 1.616 1.00 0.00 H new ATOM 0 HA GLN A 41 -1.464 10.651 2.346 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -2.026 8.763 3.939 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.181 7.661 2.870 1.00 0.00 H new ATOM 0 HG2 GLN A 41 0.728 9.608 3.086 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -0.069 9.828 4.631 1.00 0.00 H new ATOM 0 HE21 GLN A 41 2.448 8.934 4.936 1.00 0.00 H new ATOM 0 HE22 GLN A 41 2.501 7.199 5.264 1.00 0.00 H new ATOM 616 N CYS A 42 -0.074 8.201 0.682 1.00 0.00 N ATOM 617 CA CYS A 42 0.904 7.927 -0.411 1.00 0.00 C ATOM 618 C CYS A 42 0.537 8.748 -1.648 1.00 0.00 C ATOM 619 O CYS A 42 1.391 9.212 -2.373 1.00 0.00 O ATOM 620 CB CYS A 42 0.851 6.439 -0.764 1.00 0.00 C ATOM 621 SG CYS A 42 2.156 5.552 0.117 1.00 0.00 S ATOM 0 H CYS A 42 -0.345 7.385 1.231 1.00 0.00 H new ATOM 0 HA CYS A 42 1.906 8.199 -0.080 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.123 6.028 -0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.971 6.307 -1.839 1.00 0.00 H new ATOM 626 N CYS A 43 -0.730 8.927 -1.901 1.00 0.00 N ATOM 627 CA CYS A 43 -1.144 9.709 -3.100 1.00 0.00 C ATOM 628 C CYS A 43 -0.913 11.205 -2.867 1.00 0.00 C ATOM 629 O CYS A 43 -0.257 11.867 -3.644 1.00 0.00 O ATOM 630 CB CYS A 43 -2.626 9.459 -3.386 1.00 0.00 C ATOM 631 SG CYS A 43 -2.954 9.759 -5.139 1.00 0.00 S ATOM 0 H CYS A 43 -1.495 8.567 -1.331 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.546 9.389 -3.953 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.891 8.435 -3.125 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.243 10.115 -2.771 1.00 0.00 H new ATOM 636 N HIS A 44 -1.454 11.746 -1.810 1.00 0.00 N ATOM 637 CA HIS A 44 -1.267 13.202 -1.542 1.00 0.00 C ATOM 638 C HIS A 44 0.116 13.436 -0.930 1.00 0.00 C ATOM 639 O HIS A 44 0.820 14.355 -1.294 1.00 0.00 O ATOM 640 CB HIS A 44 -2.348 13.682 -0.577 1.00 0.00 C ATOM 641 CG HIS A 44 -3.701 13.361 -1.151 1.00 0.00 C ATOM 642 ND1 HIS A 44 -4.285 12.164 -1.472 1.00 0.00 N flip ATOM 643 CD2 HIS A 44 -4.605 14.356 -1.456 1.00 0.00 C flip ATOM 644 CE1 HIS A 44 -5.546 12.409 -1.977 1.00 0.00 C flip ATOM 645 NE2 HIS A 44 -5.694 13.750 -1.949 1.00 0.00 N flip ATOM 0 H HIS A 44 -2.016 11.245 -1.122 1.00 0.00 H new ATOM 0 HA HIS A 44 -1.344 13.759 -2.476 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.227 13.199 0.393 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.255 14.755 -0.412 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.463 15.418 -1.323 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.264 11.680 -2.322 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.531 14.241 -2.264 1.00 0.00 H new ATOM 653 N SER A 45 0.510 12.602 -0.009 1.00 0.00 N ATOM 654 CA SER A 45 1.847 12.755 0.625 1.00 0.00 C ATOM 655 C SER A 45 2.759 11.625 0.122 1.00 0.00 C ATOM 656 O SER A 45 2.900 11.428 -1.068 1.00 0.00 O ATOM 657 CB SER A 45 1.694 12.682 2.146 1.00 0.00 C ATOM 658 OG SER A 45 2.946 12.957 2.758 1.00 0.00 O ATOM 0 H SER A 45 -0.042 11.815 0.334 1.00 0.00 H new ATOM 0 HA SER A 45 2.287 13.717 0.364 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.946 13.400 2.483 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.342 11.693 2.440 1.00 0.00 H new ATOM 0 HG SER A 45 2.851 12.913 3.732 1.00 0.00 H new ATOM 664 N ILE A 46 3.370 10.873 1.003 1.00 0.00 N ATOM 665 CA ILE A 46 4.255 9.762 0.542 1.00 0.00 C ATOM 666 C ILE A 46 4.406 8.740 1.666 1.00 0.00 C ATOM 667 O ILE A 46 4.091 9.003 2.810 1.00 0.00 O ATOM 668 CB ILE A 46 5.648 10.324 0.175 1.00 0.00 C ATOM 669 CG1 ILE A 46 5.646 10.929 -1.238 1.00 0.00 C ATOM 670 CG2 ILE A 46 6.703 9.213 0.233 1.00 0.00 C ATOM 671 CD1 ILE A 46 5.769 12.446 -1.131 1.00 0.00 C ATOM 0 H ILE A 46 3.295 10.980 2.015 1.00 0.00 H new ATOM 0 HA ILE A 46 3.813 9.287 -0.334 1.00 0.00 H new ATOM 0 HB ILE A 46 5.888 11.104 0.898 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.473 10.525 -1.821 1.00 0.00 H new ATOM 0 HG13 ILE A 46 4.727 10.662 -1.760 1.00 0.00 H new ATOM 0 HG21 ILE A 46 7.678 9.624 -0.028 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.741 8.800 1.241 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.441 8.425 -0.473 1.00 0.00 H new ATOM 0 HD11 ILE A 46 5.768 12.882 -2.130 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.927 12.840 -0.562 1.00 0.00 H new ATOM 0 HD13 ILE A 46 6.700 12.701 -0.624 1.00 0.00 H new ATOM 683 N CYS A 47 4.898 7.575 1.344 1.00 0.00 N ATOM 684 CA CYS A 47 5.083 6.533 2.402 1.00 0.00 C ATOM 685 C CYS A 47 6.175 5.554 1.970 1.00 0.00 C ATOM 686 O CYS A 47 6.723 5.655 0.891 1.00 0.00 O ATOM 687 CB CYS A 47 3.780 5.753 2.646 1.00 0.00 C ATOM 688 SG CYS A 47 2.373 6.569 1.846 1.00 0.00 S ATOM 0 H CYS A 47 5.179 7.298 0.403 1.00 0.00 H new ATOM 0 HA CYS A 47 5.368 7.035 3.326 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.882 4.738 2.262 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.596 5.671 3.717 1.00 0.00 H new ATOM 693 N SER A 48 6.493 4.604 2.807 1.00 0.00 N ATOM 694 CA SER A 48 7.549 3.616 2.449 1.00 0.00 C ATOM 695 C SER A 48 7.034 2.200 2.712 1.00 0.00 C ATOM 696 O SER A 48 6.143 1.991 3.508 1.00 0.00 O ATOM 697 CB SER A 48 8.798 3.878 3.289 1.00 0.00 C ATOM 698 OG SER A 48 9.531 4.953 2.714 1.00 0.00 O ATOM 0 H SER A 48 6.066 4.470 3.724 1.00 0.00 H new ATOM 0 HA SER A 48 7.799 3.716 1.393 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.517 4.121 4.314 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.417 2.982 3.332 1.00 0.00 H new ATOM 0 HG SER A 48 10.333 5.126 3.250 1.00 0.00 H new ATOM 704 N LEU A 49 7.587 1.230 2.040 1.00 0.00 N ATOM 705 CA LEU A 49 7.133 -0.178 2.228 1.00 0.00 C ATOM 706 C LEU A 49 6.826 -0.446 3.692 1.00 0.00 C ATOM 707 O LEU A 49 5.882 -1.133 4.030 1.00 0.00 O ATOM 708 CB LEU A 49 8.244 -1.129 1.790 1.00 0.00 C ATOM 709 CG LEU A 49 8.371 -1.199 0.259 1.00 0.00 C ATOM 710 CD1 LEU A 49 7.271 -0.397 -0.449 1.00 0.00 C ATOM 711 CD2 LEU A 49 9.738 -0.654 -0.157 1.00 0.00 C ATOM 0 H LEU A 49 8.340 1.352 1.363 1.00 0.00 H new ATOM 0 HA LEU A 49 6.234 -0.335 1.632 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.191 -0.801 2.218 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.044 -2.126 2.183 1.00 0.00 H new ATOM 0 HG LEU A 49 8.264 -2.243 -0.037 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.401 -0.475 -1.528 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.295 -0.795 -0.171 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.335 0.650 -0.151 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.834 -0.701 -1.242 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.832 0.381 0.171 1.00 0.00 H new ATOM 0 HD23 LEU A 49 10.524 -1.253 0.303 1.00 0.00 H new ATOM 723 N TYR A 50 7.620 0.087 4.561 1.00 0.00 N ATOM 724 CA TYR A 50 7.378 -0.143 6.011 1.00 0.00 C ATOM 725 C TYR A 50 5.938 0.242 6.319 1.00 0.00 C ATOM 726 O TYR A 50 5.233 -0.439 7.038 1.00 0.00 O ATOM 727 CB TYR A 50 8.384 0.672 6.852 1.00 0.00 C ATOM 728 CG TYR A 50 7.790 1.992 7.298 1.00 0.00 C ATOM 729 CD1 TYR A 50 6.896 2.029 8.377 1.00 0.00 C ATOM 730 CD2 TYR A 50 8.141 3.175 6.638 1.00 0.00 C ATOM 731 CE1 TYR A 50 6.353 3.252 8.794 1.00 0.00 C ATOM 732 CE2 TYR A 50 7.598 4.398 7.055 1.00 0.00 C ATOM 733 CZ TYR A 50 6.705 4.437 8.133 1.00 0.00 C ATOM 734 OH TYR A 50 6.171 5.641 8.544 1.00 0.00 O ATOM 0 H TYR A 50 8.426 0.671 4.338 1.00 0.00 H new ATOM 0 HA TYR A 50 7.526 -1.192 6.266 1.00 0.00 H new ATOM 0 HB2 TYR A 50 8.684 0.093 7.725 1.00 0.00 H new ATOM 0 HB3 TYR A 50 9.285 0.856 6.267 1.00 0.00 H new ATOM 0 HD1 TYR A 50 6.626 1.116 8.887 1.00 0.00 H new ATOM 0 HD2 TYR A 50 8.830 3.146 5.807 1.00 0.00 H new ATOM 0 HE1 TYR A 50 5.663 3.281 9.625 1.00 0.00 H new ATOM 0 HE2 TYR A 50 7.868 5.311 6.545 1.00 0.00 H new ATOM 0 HH TYR A 50 6.520 6.363 7.980 1.00 0.00 H new ATOM 744 N GLN A 51 5.489 1.309 5.740 1.00 0.00 N ATOM 745 CA GLN A 51 4.084 1.739 5.951 1.00 0.00 C ATOM 746 C GLN A 51 3.173 0.786 5.186 1.00 0.00 C ATOM 747 O GLN A 51 2.296 0.161 5.744 1.00 0.00 O ATOM 748 CB GLN A 51 3.902 3.154 5.413 1.00 0.00 C ATOM 749 CG GLN A 51 4.407 4.157 6.445 1.00 0.00 C ATOM 750 CD GLN A 51 3.385 5.281 6.612 1.00 0.00 C ATOM 751 OE1 GLN A 51 3.241 6.116 5.743 1.00 0.00 O ATOM 752 NE2 GLN A 51 2.666 5.338 7.699 1.00 0.00 N ATOM 0 H GLN A 51 6.037 1.909 5.124 1.00 0.00 H new ATOM 0 HA GLN A 51 3.840 1.725 7.013 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.448 3.272 4.477 1.00 0.00 H new ATOM 0 HB3 GLN A 51 2.850 3.339 5.194 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.573 3.659 7.400 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.366 4.568 6.129 1.00 0.00 H new ATOM 0 HE21 GLN A 51 2.788 4.636 8.429 1.00 0.00 H new ATOM 0 HE22 GLN A 51 1.982 6.085 7.819 1.00 0.00 H new ATOM 761 N LEU A 52 3.388 0.658 3.910 1.00 0.00 N ATOM 762 CA LEU A 52 2.543 -0.269 3.111 1.00 0.00 C ATOM 763 C LEU A 52 2.589 -1.652 3.755 1.00 0.00 C ATOM 764 O LEU A 52 1.725 -2.479 3.544 1.00 0.00 O ATOM 765 CB LEU A 52 3.078 -0.354 1.679 1.00 0.00 C ATOM 766 CG LEU A 52 2.907 0.999 0.987 1.00 0.00 C ATOM 767 CD1 LEU A 52 4.283 1.580 0.654 1.00 0.00 C ATOM 768 CD2 LEU A 52 2.108 0.811 -0.304 1.00 0.00 C ATOM 0 H LEU A 52 4.110 1.153 3.386 1.00 0.00 H new ATOM 0 HA LEU A 52 1.517 0.097 3.085 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.130 -0.638 1.689 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.544 -1.127 1.126 1.00 0.00 H new ATOM 0 HG LEU A 52 2.375 1.682 1.649 1.00 0.00 H new ATOM 0 HD11 LEU A 52 4.161 2.544 0.161 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.854 1.712 1.573 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.815 0.898 -0.009 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.985 1.774 -0.799 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.641 0.128 -0.966 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.128 0.396 -0.068 1.00 0.00 H new ATOM 780 N GLU A 53 3.592 -1.904 4.554 1.00 0.00 N ATOM 781 CA GLU A 53 3.691 -3.229 5.225 1.00 0.00 C ATOM 782 C GLU A 53 2.573 -3.335 6.259 1.00 0.00 C ATOM 783 O GLU A 53 2.209 -4.409 6.694 1.00 0.00 O ATOM 784 CB GLU A 53 5.049 -3.356 5.918 1.00 0.00 C ATOM 785 CG GLU A 53 5.047 -4.591 6.822 1.00 0.00 C ATOM 786 CD GLU A 53 6.483 -4.935 7.219 1.00 0.00 C ATOM 787 OE1 GLU A 53 7.157 -5.581 6.433 1.00 0.00 O ATOM 788 OE2 GLU A 53 6.885 -4.547 8.304 1.00 0.00 O ATOM 0 H GLU A 53 4.344 -1.250 4.769 1.00 0.00 H new ATOM 0 HA GLU A 53 3.595 -4.028 4.489 1.00 0.00 H new ATOM 0 HB2 GLU A 53 5.842 -3.437 5.175 1.00 0.00 H new ATOM 0 HB3 GLU A 53 5.254 -2.462 6.506 1.00 0.00 H new ATOM 0 HG2 GLU A 53 4.448 -4.402 7.713 1.00 0.00 H new ATOM 0 HG3 GLU A 53 4.590 -5.434 6.303 1.00 0.00 H new ATOM 795 N ASN A 54 2.018 -2.220 6.645 1.00 0.00 N ATOM 796 CA ASN A 54 0.913 -2.236 7.641 1.00 0.00 C ATOM 797 C ASN A 54 -0.408 -2.374 6.907 1.00 0.00 C ATOM 798 O ASN A 54 -1.393 -2.843 7.440 1.00 0.00 O ATOM 799 CB ASN A 54 0.909 -0.921 8.428 1.00 0.00 C ATOM 800 CG ASN A 54 0.461 0.244 7.537 1.00 0.00 C ATOM 801 OD1 ASN A 54 -0.547 0.165 6.865 1.00 0.00 O ATOM 802 ND2 ASN A 54 1.169 1.341 7.519 1.00 0.00 N ATOM 0 H ASN A 54 2.285 -1.294 6.311 1.00 0.00 H new ATOM 0 HA ASN A 54 1.053 -3.071 8.328 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.241 -1.007 9.285 1.00 0.00 H new ATOM 0 HB3 ASN A 54 1.907 -0.723 8.819 1.00 0.00 H new ATOM 0 HD21 ASN A 54 0.875 2.129 6.941 1.00 0.00 H new ATOM 0 HD22 ASN A 54 2.016 1.410 8.083 1.00 0.00 H new ATOM 809 N TYR A 55 -0.432 -1.940 5.689 1.00 0.00 N ATOM 810 CA TYR A 55 -1.679 -2.000 4.897 1.00 0.00 C ATOM 811 C TYR A 55 -1.844 -3.424 4.356 1.00 0.00 C ATOM 812 O TYR A 55 -2.804 -3.738 3.682 1.00 0.00 O ATOM 813 CB TYR A 55 -1.544 -1.011 3.745 1.00 0.00 C ATOM 814 CG TYR A 55 -1.620 0.383 4.317 1.00 0.00 C ATOM 815 CD1 TYR A 55 -2.543 0.690 5.326 1.00 0.00 C ATOM 816 CD2 TYR A 55 -0.717 1.358 3.875 1.00 0.00 C ATOM 817 CE1 TYR A 55 -2.564 1.973 5.887 1.00 0.00 C ATOM 818 CE2 TYR A 55 -0.741 2.641 4.429 1.00 0.00 C ATOM 819 CZ TYR A 55 -1.664 2.950 5.438 1.00 0.00 C ATOM 820 OH TYR A 55 -1.685 4.215 5.989 1.00 0.00 O ATOM 0 H TYR A 55 0.370 -1.541 5.201 1.00 0.00 H new ATOM 0 HA TYR A 55 -2.549 -1.747 5.502 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.598 -1.159 3.225 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.337 -1.167 3.014 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.237 -0.062 5.671 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -0.000 1.118 3.104 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.274 2.210 6.666 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.049 3.393 4.080 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.996 4.768 5.565 1.00 0.00 H new ATOM 830 N CYS A 56 -0.906 -4.287 4.656 1.00 0.00 N ATOM 831 CA CYS A 56 -0.987 -5.687 4.178 1.00 0.00 C ATOM 832 C CYS A 56 -1.678 -6.538 5.237 1.00 0.00 C ATOM 833 O CYS A 56 -1.990 -6.072 6.316 1.00 0.00 O ATOM 834 CB CYS A 56 0.423 -6.222 3.936 1.00 0.00 C ATOM 835 SG CYS A 56 0.782 -6.169 2.169 1.00 0.00 S ATOM 0 H CYS A 56 -0.082 -4.072 5.218 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.555 -5.726 3.248 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.151 -5.625 4.485 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.506 -7.244 4.306 1.00 0.00 H new ATOM 840 N ASN A 57 -1.907 -7.781 4.943 1.00 0.00 N ATOM 841 CA ASN A 57 -2.568 -8.671 5.932 1.00 0.00 C ATOM 842 C ASN A 57 -3.720 -7.929 6.614 1.00 0.00 C ATOM 843 O ASN A 57 -3.618 -7.683 7.805 1.00 0.00 O ATOM 844 CB ASN A 57 -1.545 -9.114 6.981 1.00 0.00 C ATOM 845 CG ASN A 57 -1.250 -10.605 6.811 1.00 0.00 C ATOM 846 OD1 ASN A 57 -2.153 -11.418 6.796 1.00 0.00 O ATOM 847 ND2 ASN A 57 -0.014 -11.002 6.680 1.00 0.00 N ATOM 848 OXT ASN A 57 -4.685 -7.622 5.936 1.00 0.00 O ATOM 0 H ASN A 57 -1.664 -8.223 4.056 1.00 0.00 H new ATOM 0 HA ASN A 57 -2.966 -9.547 5.419 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.627 -8.537 6.875 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -1.929 -8.921 7.983 1.00 0.00 H new ATOM 0 HD21 ASN A 57 0.194 -11.994 6.565 1.00 0.00 H new ATOM 0 HD22 ASN A 57 0.745 -10.320 6.692 1.00 0.00 H new