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 Set 1.1: A 50 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 51 GLN : amide:sc= -4.63! C(o=-4.6!,f=-14!) USER MOD Single : A 3 ASN :FLIP amide:sc= -0.156 F(o=-0.77,f=-0.16) USER MOD Single : A 4 GLN : amide:sc= -9.56! C(o=-9.6!,f=-16!) USER MOD Single : A 5 HIS : no HE2:sc= -11.8! C(o=-12!,f=-12!) 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 150:sc= -2.95! USER MOD Single : A 41 GLN : amide:sc= -0.0984 X(o=-0.098,f=-0.0065) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -7.42! C(o=-14!,f=-7.4!) USER MOD Single : A 45 SER OG : rot 180:sc= 0.124 USER MOD Single : A 48 SER OG : rot 17:sc= 0.486 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.648 F(o=-2.3!,f=-0.65) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.242 K(o=-0.24,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 11.045 4.459 -2.380 1.00 0.00 N ATOM 24 CA VAL A 2 11.471 5.458 -1.361 1.00 0.00 C ATOM 25 C VAL A 2 10.454 6.593 -1.300 1.00 0.00 C ATOM 26 O VAL A 2 9.380 6.516 -1.857 1.00 0.00 O ATOM 27 CB VAL A 2 12.837 6.027 -1.738 1.00 0.00 C ATOM 28 CG1 VAL A 2 13.908 4.962 -1.522 1.00 0.00 C ATOM 29 CG2 VAL A 2 12.822 6.449 -3.207 1.00 0.00 C ATOM 0 HA VAL A 2 11.535 4.971 -0.388 1.00 0.00 H new ATOM 0 HB VAL A 2 13.058 6.893 -1.114 1.00 0.00 H new ATOM 0 HG11 VAL A 2 14.884 5.367 -1.791 1.00 0.00 H new ATOM 0 HG12 VAL A 2 13.916 4.661 -0.474 1.00 0.00 H new ATOM 0 HG13 VAL A 2 13.691 4.095 -2.146 1.00 0.00 H new ATOM 0 HG21 VAL A 2 13.796 6.856 -3.479 1.00 0.00 H new ATOM 0 HG22 VAL A 2 12.603 5.583 -3.832 1.00 0.00 H new ATOM 0 HG23 VAL A 2 12.056 7.209 -3.359 1.00 0.00 H new ATOM 39 N ASN A 3 10.790 7.650 -0.623 1.00 0.00 N ATOM 40 CA ASN A 3 9.847 8.797 -0.515 1.00 0.00 C ATOM 41 C ASN A 3 9.220 9.077 -1.875 1.00 0.00 C ATOM 42 O ASN A 3 9.772 9.791 -2.689 1.00 0.00 O ATOM 43 CB ASN A 3 10.602 10.038 -0.039 1.00 0.00 C ATOM 44 CG ASN A 3 10.361 10.236 1.458 1.00 0.00 C ATOM 45 OD1 ASN A 3 10.083 9.200 2.202 1.00 0.00 O flip ATOM 46 ND2 ASN A 3 10.424 11.342 1.955 1.00 0.00 N flip ATOM 0 H ASN A 3 11.679 7.772 -0.138 1.00 0.00 H new ATOM 0 HA ASN A 3 9.063 8.550 0.201 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.668 9.926 -0.235 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.267 10.916 -0.592 1.00 0.00 H new ATOM 0 HD21 ASN A 3 10.641 12.151 1.373 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.260 11.462 2.954 1.00 0.00 H new ATOM 53 N GLN A 4 8.069 8.522 -2.135 1.00 0.00 N ATOM 54 CA GLN A 4 7.427 8.770 -3.446 1.00 0.00 C ATOM 55 C GLN A 4 5.902 8.876 -3.279 1.00 0.00 C ATOM 56 O GLN A 4 5.343 8.555 -2.235 1.00 0.00 O ATOM 57 CB GLN A 4 7.811 7.642 -4.428 1.00 0.00 C ATOM 58 CG GLN A 4 6.658 6.651 -4.626 1.00 0.00 C ATOM 59 CD GLN A 4 6.430 5.865 -3.334 1.00 0.00 C ATOM 60 OE1 GLN A 4 6.474 6.421 -2.254 1.00 0.00 O ATOM 61 NE2 GLN A 4 6.186 4.586 -3.400 1.00 0.00 N ATOM 0 H GLN A 4 7.553 7.913 -1.500 1.00 0.00 H new ATOM 0 HA GLN A 4 7.780 9.717 -3.855 1.00 0.00 H new ATOM 0 HB2 GLN A 4 8.089 8.074 -5.389 1.00 0.00 H new ATOM 0 HB3 GLN A 4 8.686 7.113 -4.051 1.00 0.00 H new ATOM 0 HG2 GLN A 4 5.749 7.185 -4.904 1.00 0.00 H new ATOM 0 HG3 GLN A 4 6.889 5.968 -5.443 1.00 0.00 H new ATOM 0 HE21 GLN A 4 6.149 4.120 -4.307 1.00 0.00 H new ATOM 0 HE22 GLN A 4 6.032 4.051 -2.545 1.00 0.00 H new ATOM 70 N HIS A 5 5.238 9.335 -4.310 1.00 0.00 N ATOM 71 CA HIS A 5 3.761 9.493 -4.266 1.00 0.00 C ATOM 72 C HIS A 5 3.110 8.226 -4.823 1.00 0.00 C ATOM 73 O HIS A 5 3.209 7.931 -5.998 1.00 0.00 O ATOM 74 CB HIS A 5 3.361 10.677 -5.148 1.00 0.00 C ATOM 75 CG HIS A 5 3.649 11.970 -4.436 1.00 0.00 C ATOM 76 ND1 HIS A 5 2.645 12.848 -4.096 1.00 0.00 N ATOM 77 CD2 HIS A 5 4.834 12.528 -4.037 1.00 0.00 C ATOM 78 CE1 HIS A 5 3.238 13.901 -3.511 1.00 0.00 C ATOM 79 NE2 HIS A 5 4.576 13.748 -3.454 1.00 0.00 N ATOM 0 H HIS A 5 5.669 9.610 -5.193 1.00 0.00 H new ATOM 0 HA HIS A 5 3.436 9.663 -3.239 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.909 10.641 -6.090 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.301 10.616 -5.394 1.00 0.00 H new ATOM 0 HD1 HIS A 5 1.646 12.723 -4.257 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.811 12.084 -4.160 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.709 14.763 -3.133 1.00 0.00 H new ATOM 87 N LEU A 6 2.450 7.471 -3.996 1.00 0.00 N ATOM 88 CA LEU A 6 1.800 6.222 -4.483 1.00 0.00 C ATOM 89 C LEU A 6 0.275 6.329 -4.389 1.00 0.00 C ATOM 90 O LEU A 6 -0.280 6.636 -3.354 1.00 0.00 O ATOM 91 CB LEU A 6 2.284 5.046 -3.639 1.00 0.00 C ATOM 92 CG LEU A 6 2.934 4.016 -4.550 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.996 4.698 -5.410 1.00 0.00 C ATOM 94 CD2 LEU A 6 3.583 2.929 -3.699 1.00 0.00 C ATOM 0 H LEU A 6 2.331 7.663 -3.001 1.00 0.00 H new ATOM 0 HA LEU A 6 2.069 6.069 -5.528 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.997 5.389 -2.890 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.448 4.599 -3.102 1.00 0.00 H new ATOM 0 HG LEU A 6 2.179 3.568 -5.196 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.463 3.961 -6.064 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.530 5.476 -6.015 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.754 5.144 -4.766 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.050 2.189 -4.349 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.340 3.375 -3.054 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.823 2.445 -3.085 1.00 0.00 H new ATOM 106 N CYS A 7 -0.407 6.053 -5.465 1.00 0.00 N ATOM 107 CA CYS A 7 -1.894 6.109 -5.442 1.00 0.00 C ATOM 108 C CYS A 7 -2.425 4.689 -5.574 1.00 0.00 C ATOM 109 O CYS A 7 -1.683 3.785 -5.887 1.00 0.00 O ATOM 110 CB CYS A 7 -2.411 6.955 -6.610 1.00 0.00 C ATOM 111 SG CYS A 7 -1.701 8.618 -6.527 1.00 0.00 S ATOM 0 H CYS A 7 0.003 5.790 -6.361 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.231 6.561 -4.509 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.147 6.484 -7.557 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.499 7.012 -6.575 1.00 0.00 H new ATOM 116 N GLY A 8 -3.693 4.489 -5.328 1.00 0.00 N ATOM 117 CA GLY A 8 -4.285 3.119 -5.423 1.00 0.00 C ATOM 118 C GLY A 8 -3.563 2.295 -6.490 1.00 0.00 C ATOM 119 O GLY A 8 -3.267 1.136 -6.288 1.00 0.00 O ATOM 0 H GLY A 8 -4.351 5.222 -5.063 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.213 2.618 -4.458 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.345 3.191 -5.666 1.00 0.00 H new ATOM 123 N SER A 9 -3.265 2.878 -7.617 1.00 0.00 N ATOM 124 CA SER A 9 -2.556 2.110 -8.678 1.00 0.00 C ATOM 125 C SER A 9 -1.182 1.679 -8.164 1.00 0.00 C ATOM 126 O SER A 9 -0.938 0.511 -7.925 1.00 0.00 O ATOM 127 CB SER A 9 -2.387 2.984 -9.921 1.00 0.00 C ATOM 128 OG SER A 9 -3.663 3.430 -10.359 1.00 0.00 O ATOM 0 H SER A 9 -3.480 3.848 -7.849 1.00 0.00 H new ATOM 0 HA SER A 9 -3.141 1.227 -8.936 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.748 3.838 -9.695 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.895 2.419 -10.713 1.00 0.00 H new ATOM 0 HG SER A 9 -3.558 3.992 -11.155 1.00 0.00 H new ATOM 134 N ASP A 10 -0.281 2.604 -7.978 1.00 0.00 N ATOM 135 CA ASP A 10 1.058 2.221 -7.471 1.00 0.00 C ATOM 136 C ASP A 10 0.909 1.730 -6.036 1.00 0.00 C ATOM 137 O ASP A 10 1.813 1.153 -5.467 1.00 0.00 O ATOM 138 CB ASP A 10 2.001 3.426 -7.525 1.00 0.00 C ATOM 139 CG ASP A 10 2.515 3.607 -8.955 1.00 0.00 C ATOM 140 OD1 ASP A 10 1.718 3.956 -9.810 1.00 0.00 O ATOM 141 OD2 ASP A 10 3.696 3.391 -9.170 1.00 0.00 O ATOM 0 H ASP A 10 -0.416 3.599 -8.155 1.00 0.00 H new ATOM 0 HA ASP A 10 1.480 1.429 -8.089 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.479 4.325 -7.198 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.838 3.278 -6.842 1.00 0.00 H new ATOM 146 N LEU A 11 -0.242 1.931 -5.454 1.00 0.00 N ATOM 147 CA LEU A 11 -0.463 1.449 -4.070 1.00 0.00 C ATOM 148 C LEU A 11 -0.548 -0.064 -4.081 1.00 0.00 C ATOM 149 O LEU A 11 0.095 -0.731 -3.300 1.00 0.00 O ATOM 150 CB LEU A 11 -1.771 2.000 -3.510 1.00 0.00 C ATOM 151 CG LEU A 11 -1.493 2.737 -2.205 1.00 0.00 C ATOM 152 CD1 LEU A 11 -1.585 4.234 -2.430 1.00 0.00 C ATOM 153 CD2 LEU A 11 -2.538 2.335 -1.173 1.00 0.00 C ATOM 0 H LEU A 11 -1.036 2.409 -5.881 1.00 0.00 H new ATOM 0 HA LEU A 11 0.365 1.787 -3.448 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.232 2.675 -4.231 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.477 1.187 -3.338 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.494 2.479 -1.854 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.385 4.756 -1.494 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.851 4.535 -3.177 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.585 4.488 -2.781 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.345 2.859 -0.237 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.530 2.599 -1.538 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.488 1.259 -1.004 1.00 0.00 H new ATOM 165 N VAL A 12 -1.339 -0.617 -4.960 1.00 0.00 N ATOM 166 CA VAL A 12 -1.450 -2.095 -4.991 1.00 0.00 C ATOM 167 C VAL A 12 -0.121 -2.662 -5.442 1.00 0.00 C ATOM 168 O VAL A 12 0.248 -3.741 -5.064 1.00 0.00 O ATOM 169 CB VAL A 12 -2.556 -2.536 -5.951 1.00 0.00 C ATOM 170 CG1 VAL A 12 -3.913 -2.374 -5.272 1.00 0.00 C ATOM 171 CG2 VAL A 12 -2.506 -1.690 -7.223 1.00 0.00 C ATOM 0 H VAL A 12 -1.903 -0.115 -5.646 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.703 -2.462 -3.996 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.409 -3.583 -6.216 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.702 -2.688 -5.956 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.946 -2.989 -4.373 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.062 -1.329 -5.002 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.296 -2.009 -7.903 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.649 -0.640 -6.967 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.538 -1.817 -7.707 1.00 0.00 H new ATOM 181 N GLU A 13 0.612 -1.925 -6.222 1.00 0.00 N ATOM 182 CA GLU A 13 1.946 -2.416 -6.666 1.00 0.00 C ATOM 183 C GLU A 13 2.873 -2.399 -5.457 1.00 0.00 C ATOM 184 O GLU A 13 3.421 -3.410 -5.063 1.00 0.00 O ATOM 185 CB GLU A 13 2.504 -1.483 -7.734 1.00 0.00 C ATOM 186 CG GLU A 13 3.405 -2.272 -8.684 1.00 0.00 C ATOM 187 CD GLU A 13 4.352 -1.311 -9.405 1.00 0.00 C ATOM 188 OE1 GLU A 13 4.354 -0.140 -9.055 1.00 0.00 O ATOM 189 OE2 GLU A 13 5.059 -1.760 -10.290 1.00 0.00 O ATOM 0 H GLU A 13 0.348 -1.004 -6.573 1.00 0.00 H new ATOM 0 HA GLU A 13 1.863 -3.422 -7.078 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.688 -1.021 -8.290 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.069 -0.676 -7.267 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.977 -3.014 -8.127 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.799 -2.815 -9.409 1.00 0.00 H new ATOM 196 N ALA A 14 3.027 -1.255 -4.846 1.00 0.00 N ATOM 197 CA ALA A 14 3.891 -1.171 -3.643 1.00 0.00 C ATOM 198 C ALA A 14 3.398 -2.207 -2.653 1.00 0.00 C ATOM 199 O ALA A 14 4.150 -3.013 -2.142 1.00 0.00 O ATOM 200 CB ALA A 14 3.773 0.220 -3.025 1.00 0.00 C ATOM 0 H ALA A 14 2.591 -0.378 -5.131 1.00 0.00 H new ATOM 0 HA ALA A 14 4.934 -1.352 -3.905 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.408 0.281 -2.141 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.089 0.969 -3.751 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.737 0.405 -2.741 1.00 0.00 H new ATOM 206 N LEU A 15 2.125 -2.205 -2.411 1.00 0.00 N ATOM 207 CA LEU A 15 1.541 -3.202 -1.488 1.00 0.00 C ATOM 208 C LEU A 15 1.796 -4.581 -2.076 1.00 0.00 C ATOM 209 O LEU A 15 2.211 -5.498 -1.402 1.00 0.00 O ATOM 210 CB LEU A 15 0.043 -2.958 -1.389 1.00 0.00 C ATOM 211 CG LEU A 15 -0.254 -2.108 -0.156 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.570 -1.373 -0.350 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.369 -3.012 1.064 1.00 0.00 C ATOM 0 H LEU A 15 1.458 -1.549 -2.817 1.00 0.00 H new ATOM 0 HA LEU A 15 1.984 -3.126 -0.495 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.314 -2.453 -2.287 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.488 -3.908 -1.325 1.00 0.00 H new ATOM 0 HG LEU A 15 0.552 -1.389 -0.011 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.781 -0.766 0.531 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.501 -0.729 -1.226 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.373 -2.096 -0.494 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.581 -2.408 1.946 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.177 -3.728 0.912 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.569 -3.549 1.209 1.00 0.00 H new ATOM 225 N TYR A 16 1.580 -4.705 -3.351 1.00 0.00 N ATOM 226 CA TYR A 16 1.825 -5.997 -4.047 1.00 0.00 C ATOM 227 C TYR A 16 3.285 -6.358 -3.837 1.00 0.00 C ATOM 228 O TYR A 16 3.676 -7.509 -3.832 1.00 0.00 O ATOM 229 CB TYR A 16 1.532 -5.795 -5.535 1.00 0.00 C ATOM 230 CG TYR A 16 2.229 -6.830 -6.366 1.00 0.00 C ATOM 231 CD1 TYR A 16 1.866 -8.173 -6.262 1.00 0.00 C ATOM 232 CD2 TYR A 16 3.236 -6.435 -7.250 1.00 0.00 C ATOM 233 CE1 TYR A 16 2.516 -9.134 -7.048 1.00 0.00 C ATOM 234 CE2 TYR A 16 3.889 -7.390 -8.036 1.00 0.00 C ATOM 235 CZ TYR A 16 3.531 -8.742 -7.936 1.00 0.00 C ATOM 236 OH TYR A 16 4.173 -9.686 -8.711 1.00 0.00 O ATOM 0 H TYR A 16 1.239 -3.955 -3.952 1.00 0.00 H new ATOM 0 HA TYR A 16 1.191 -6.796 -3.663 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.457 -5.848 -5.708 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.855 -4.800 -5.841 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.086 -8.471 -5.577 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.510 -5.393 -7.326 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.237 -10.174 -6.971 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.668 -7.086 -8.719 1.00 0.00 H new ATOM 0 HH TYR A 16 4.847 -9.247 -9.270 1.00 0.00 H new ATOM 246 N LEU A 17 4.082 -5.356 -3.647 1.00 0.00 N ATOM 247 CA LEU A 17 5.527 -5.556 -3.410 1.00 0.00 C ATOM 248 C LEU A 17 5.727 -5.973 -1.961 1.00 0.00 C ATOM 249 O LEU A 17 6.172 -7.064 -1.659 1.00 0.00 O ATOM 250 CB LEU A 17 6.221 -4.217 -3.645 1.00 0.00 C ATOM 251 CG LEU A 17 7.173 -4.303 -4.836 1.00 0.00 C ATOM 252 CD1 LEU A 17 6.541 -5.128 -5.963 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.453 -2.891 -5.346 1.00 0.00 C ATOM 0 H LEU A 17 3.784 -4.381 -3.646 1.00 0.00 H new ATOM 0 HA LEU A 17 5.933 -6.321 -4.072 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.476 -3.442 -3.824 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.774 -3.927 -2.752 1.00 0.00 H new ATOM 0 HG LEU A 17 8.099 -4.784 -4.522 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.230 -5.181 -6.806 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.330 -6.135 -5.603 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.612 -4.655 -6.283 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.132 -2.940 -6.197 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.518 -2.423 -5.654 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.909 -2.301 -4.551 1.00 0.00 H new ATOM 265 N VAL A 18 5.392 -5.097 -1.071 1.00 0.00 N ATOM 266 CA VAL A 18 5.544 -5.395 0.388 1.00 0.00 C ATOM 267 C VAL A 18 4.838 -6.704 0.716 1.00 0.00 C ATOM 268 O VAL A 18 5.242 -7.434 1.600 1.00 0.00 O ATOM 269 CB VAL A 18 4.934 -4.282 1.254 1.00 0.00 C ATOM 270 CG1 VAL A 18 6.050 -3.501 1.929 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.099 -3.328 0.407 1.00 0.00 C ATOM 0 H VAL A 18 5.014 -4.174 -1.283 1.00 0.00 H new ATOM 0 HA VAL A 18 6.610 -5.466 0.605 1.00 0.00 H new ATOM 0 HB VAL A 18 4.288 -4.742 2.002 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.620 -2.710 2.544 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.635 -4.172 2.557 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.696 -3.059 1.170 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.678 -2.550 1.044 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.730 -2.872 -0.356 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.291 -3.880 -0.073 1.00 0.00 H new ATOM 281 N CYS A 19 3.784 -7.002 0.022 1.00 0.00 N ATOM 282 CA CYS A 19 3.047 -8.263 0.309 1.00 0.00 C ATOM 283 C CYS A 19 3.672 -9.409 -0.476 1.00 0.00 C ATOM 284 O CYS A 19 4.202 -10.350 0.080 1.00 0.00 O ATOM 285 CB CYS A 19 1.577 -8.121 -0.091 1.00 0.00 C ATOM 286 SG CYS A 19 0.543 -8.188 1.385 1.00 0.00 S ATOM 0 H CYS A 19 3.398 -6.432 -0.730 1.00 0.00 H new ATOM 0 HA CYS A 19 3.108 -8.470 1.377 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.421 -7.178 -0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.298 -8.918 -0.780 1.00 0.00 H new ATOM 291 N GLY A 20 3.603 -9.334 -1.768 1.00 0.00 N ATOM 292 CA GLY A 20 4.182 -10.412 -2.614 1.00 0.00 C ATOM 293 C GLY A 20 3.360 -11.689 -2.436 1.00 0.00 C ATOM 294 O GLY A 20 2.733 -12.170 -3.359 1.00 0.00 O ATOM 0 H GLY A 20 3.168 -8.568 -2.282 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.182 -10.108 -3.661 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.220 -10.592 -2.334 1.00 0.00 H new ATOM 298 N GLU A 21 3.359 -12.244 -1.254 1.00 0.00 N ATOM 299 CA GLU A 21 2.577 -13.493 -1.019 1.00 0.00 C ATOM 300 C GLU A 21 1.871 -13.424 0.340 1.00 0.00 C ATOM 301 O GLU A 21 1.221 -14.360 0.759 1.00 0.00 O ATOM 302 CB GLU A 21 3.527 -14.689 -1.032 1.00 0.00 C ATOM 303 CG GLU A 21 3.473 -15.372 -2.400 1.00 0.00 C ATOM 304 CD GLU A 21 3.616 -16.884 -2.225 1.00 0.00 C ATOM 305 OE1 GLU A 21 2.786 -17.464 -1.545 1.00 0.00 O ATOM 306 OE2 GLU A 21 4.554 -17.438 -2.775 1.00 0.00 O ATOM 0 H GLU A 21 3.864 -11.888 -0.443 1.00 0.00 H new ATOM 0 HA GLU A 21 1.829 -13.601 -1.805 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.544 -14.361 -0.818 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.249 -15.396 -0.250 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.530 -15.141 -2.896 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.271 -14.993 -3.039 1.00 0.00 H new ATOM 313 N ARG A 22 1.997 -12.327 1.034 1.00 0.00 N ATOM 314 CA ARG A 22 1.337 -12.202 2.364 1.00 0.00 C ATOM 315 C ARG A 22 -0.169 -12.005 2.181 1.00 0.00 C ATOM 316 O ARG A 22 -0.931 -12.074 3.123 1.00 0.00 O ATOM 317 CB ARG A 22 1.914 -10.998 3.109 1.00 0.00 C ATOM 318 CG ARG A 22 3.439 -11.115 3.171 1.00 0.00 C ATOM 319 CD ARG A 22 3.826 -12.414 3.880 1.00 0.00 C ATOM 320 NE ARG A 22 5.209 -12.289 4.422 1.00 0.00 N ATOM 321 CZ ARG A 22 5.393 -11.951 5.670 1.00 0.00 C ATOM 322 NH1 ARG A 22 5.198 -10.718 6.047 1.00 0.00 N ATOM 323 NH2 ARG A 22 5.771 -12.847 6.539 1.00 0.00 N ATOM 0 H ARG A 22 2.530 -11.510 0.737 1.00 0.00 H new ATOM 0 HA ARG A 22 1.516 -13.111 2.938 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.630 -10.075 2.604 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.502 -10.949 4.117 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.856 -11.100 2.164 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.858 -10.260 3.702 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.125 -12.623 4.688 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.770 -13.251 3.184 1.00 0.00 H new ATOM 0 HE ARG A 22 6.012 -12.467 3.818 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.902 -10.018 5.367 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.342 -10.454 7.022 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.923 -13.811 6.244 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.915 -12.583 7.514 1.00 0.00 H new ATOM 337 N GLY A 23 -0.603 -11.753 0.978 1.00 0.00 N ATOM 338 CA GLY A 23 -2.060 -11.543 0.746 1.00 0.00 C ATOM 339 C GLY A 23 -2.484 -10.216 1.378 1.00 0.00 C ATOM 340 O GLY A 23 -2.799 -10.147 2.549 1.00 0.00 O ATOM 0 H GLY A 23 -0.015 -11.683 0.148 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.273 -11.535 -0.323 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.631 -12.364 1.178 1.00 0.00 H new ATOM 344 N PHE A 24 -2.488 -9.160 0.612 1.00 0.00 N ATOM 345 CA PHE A 24 -2.882 -7.834 1.167 1.00 0.00 C ATOM 346 C PHE A 24 -4.392 -7.630 1.018 1.00 0.00 C ATOM 347 O PHE A 24 -5.136 -8.535 0.696 1.00 0.00 O ATOM 348 CB PHE A 24 -2.131 -6.722 0.408 1.00 0.00 C ATOM 349 CG PHE A 24 -3.008 -6.144 -0.683 1.00 0.00 C ATOM 350 CD1 PHE A 24 -3.490 -6.965 -1.713 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.360 -4.789 -0.645 1.00 0.00 C ATOM 352 CE1 PHE A 24 -4.323 -6.426 -2.704 1.00 0.00 C ATOM 353 CE2 PHE A 24 -4.188 -4.251 -1.637 1.00 0.00 C ATOM 354 CZ PHE A 24 -4.669 -5.069 -2.666 1.00 0.00 C ATOM 0 H PHE A 24 -2.235 -9.158 -0.376 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.624 -7.795 2.225 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.836 -5.935 1.102 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.216 -7.124 -0.027 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.220 -8.010 -1.743 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.992 -4.158 0.151 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.698 -7.057 -3.496 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.456 -3.205 -1.609 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.308 -4.654 -3.432 1.00 0.00 H new ATOM 364 N PHE A 25 -4.824 -6.422 1.224 1.00 0.00 N ATOM 365 CA PHE A 25 -6.260 -6.081 1.076 1.00 0.00 C ATOM 366 C PHE A 25 -6.356 -4.568 0.903 1.00 0.00 C ATOM 367 O PHE A 25 -5.381 -3.861 1.066 1.00 0.00 O ATOM 368 CB PHE A 25 -7.031 -6.520 2.319 1.00 0.00 C ATOM 369 CG PHE A 25 -6.643 -5.643 3.484 1.00 0.00 C ATOM 370 CD1 PHE A 25 -7.159 -4.347 3.580 1.00 0.00 C ATOM 371 CD2 PHE A 25 -5.767 -6.124 4.464 1.00 0.00 C ATOM 372 CE1 PHE A 25 -6.800 -3.528 4.657 1.00 0.00 C ATOM 373 CE2 PHE A 25 -5.406 -5.305 5.543 1.00 0.00 C ATOM 374 CZ PHE A 25 -5.922 -4.007 5.640 1.00 0.00 C ATOM 0 H PHE A 25 -4.228 -5.640 1.495 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.691 -6.591 0.215 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.104 -6.451 2.139 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.813 -7.563 2.546 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -7.835 -3.978 2.823 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.369 -7.125 4.389 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -7.199 -2.527 4.731 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.730 -5.675 6.299 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.644 -3.375 6.471 1.00 0.00 H new ATOM 384 N TYR A 26 -7.501 -4.055 0.575 1.00 0.00 N ATOM 385 CA TYR A 26 -7.603 -2.584 0.401 1.00 0.00 C ATOM 386 C TYR A 26 -8.373 -1.976 1.585 1.00 0.00 C ATOM 387 O TYR A 26 -7.859 -1.910 2.684 1.00 0.00 O ATOM 388 CB TYR A 26 -8.270 -2.283 -0.947 1.00 0.00 C ATOM 389 CG TYR A 26 -7.617 -1.069 -1.568 1.00 0.00 C ATOM 390 CD1 TYR A 26 -6.401 -1.200 -2.258 1.00 0.00 C ATOM 391 CD2 TYR A 26 -8.228 0.186 -1.460 1.00 0.00 C ATOM 392 CE1 TYR A 26 -5.799 -0.073 -2.838 1.00 0.00 C ATOM 393 CE2 TYR A 26 -7.627 1.311 -2.042 1.00 0.00 C ATOM 394 CZ TYR A 26 -6.416 1.181 -2.729 1.00 0.00 C ATOM 395 OH TYR A 26 -5.830 2.291 -3.299 1.00 0.00 O ATOM 0 H TYR A 26 -8.362 -4.580 0.421 1.00 0.00 H new ATOM 0 HA TYR A 26 -6.613 -2.128 0.391 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -8.175 -3.141 -1.612 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.336 -2.105 -0.806 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.929 -2.168 -2.342 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -9.163 0.288 -0.928 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.863 -0.171 -3.367 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.100 2.279 -1.960 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.526 2.929 -3.564 1.00 0.00 H new ATOM 518 N ARG A 36 -8.591 6.806 2.658 1.00 0.00 N ATOM 519 CA ARG A 36 -7.724 7.875 2.103 1.00 0.00 C ATOM 520 C ARG A 36 -6.523 8.135 3.009 1.00 0.00 C ATOM 521 O ARG A 36 -5.479 8.549 2.550 1.00 0.00 O ATOM 522 CB ARG A 36 -8.526 9.162 1.932 1.00 0.00 C ATOM 523 CG ARG A 36 -9.544 9.296 3.068 1.00 0.00 C ATOM 524 CD ARG A 36 -9.352 10.639 3.770 1.00 0.00 C ATOM 525 NE ARG A 36 -9.875 10.551 5.163 1.00 0.00 N ATOM 526 CZ ARG A 36 -9.081 10.771 6.175 1.00 0.00 C ATOM 527 NH1 ARG A 36 -8.336 11.841 6.197 1.00 0.00 N ATOM 528 NH2 ARG A 36 -9.033 9.920 7.163 1.00 0.00 N ATOM 0 HA ARG A 36 -7.357 7.542 1.132 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.855 10.021 1.930 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.039 9.156 0.971 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.557 9.222 2.673 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.419 8.480 3.780 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -8.295 10.907 3.783 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.873 11.425 3.223 1.00 0.00 H new ATOM 0 HE ARG A 36 -10.855 10.319 5.325 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.374 12.505 5.424 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.715 12.014 6.988 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -9.616 9.083 7.144 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.413 10.092 7.954 1.00 0.00 H new ATOM 542 N GLY A 37 -6.635 7.886 4.276 1.00 0.00 N ATOM 543 CA GLY A 37 -5.458 8.113 5.157 1.00 0.00 C ATOM 544 C GLY A 37 -4.270 7.422 4.499 1.00 0.00 C ATOM 545 O GLY A 37 -3.182 7.953 4.416 1.00 0.00 O ATOM 0 H GLY A 37 -7.476 7.540 4.739 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.266 9.179 5.277 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.637 7.707 6.153 1.00 0.00 H new ATOM 549 N ILE A 38 -4.502 6.241 4.002 1.00 0.00 N ATOM 550 CA ILE A 38 -3.429 5.485 3.300 1.00 0.00 C ATOM 551 C ILE A 38 -3.525 5.758 1.798 1.00 0.00 C ATOM 552 O ILE A 38 -2.553 5.676 1.074 1.00 0.00 O ATOM 553 CB ILE A 38 -3.581 3.985 3.597 1.00 0.00 C ATOM 554 CG1 ILE A 38 -2.903 3.150 2.485 1.00 0.00 C ATOM 555 CG2 ILE A 38 -5.063 3.625 3.728 1.00 0.00 C ATOM 556 CD1 ILE A 38 -3.937 2.538 1.527 1.00 0.00 C ATOM 0 H ILE A 38 -5.401 5.761 4.053 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.449 5.807 3.652 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.088 3.755 4.542 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.215 3.782 1.923 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.309 2.355 2.937 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -5.162 2.560 3.938 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.506 4.198 4.542 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -5.578 3.860 2.797 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.424 1.959 0.759 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.609 1.886 2.085 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.513 3.335 1.056 1.00 0.00 H new ATOM 568 N VAL A 39 -4.696 6.078 1.328 1.00 0.00 N ATOM 569 CA VAL A 39 -4.875 6.353 -0.126 1.00 0.00 C ATOM 570 C VAL A 39 -4.512 7.813 -0.418 1.00 0.00 C ATOM 571 O VAL A 39 -3.613 8.099 -1.183 1.00 0.00 O ATOM 572 CB VAL A 39 -6.336 6.042 -0.517 1.00 0.00 C ATOM 573 CG1 VAL A 39 -6.922 7.146 -1.409 1.00 0.00 C ATOM 574 CG2 VAL A 39 -6.373 4.720 -1.282 1.00 0.00 C ATOM 0 H VAL A 39 -5.543 6.162 1.890 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.216 5.720 -0.720 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.931 5.981 0.395 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.951 6.897 -1.667 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.901 8.095 -0.874 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.330 7.230 -2.320 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.401 4.491 -1.563 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.761 4.802 -2.180 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.983 3.922 -0.649 1.00 0.00 H new ATOM 584 N GLU A 40 -5.202 8.735 0.186 1.00 0.00 N ATOM 585 CA GLU A 40 -4.904 10.165 -0.051 1.00 0.00 C ATOM 586 C GLU A 40 -3.474 10.464 0.399 1.00 0.00 C ATOM 587 O GLU A 40 -2.918 11.497 0.087 1.00 0.00 O ATOM 588 CB GLU A 40 -5.881 11.028 0.749 1.00 0.00 C ATOM 589 CG GLU A 40 -5.686 12.497 0.374 1.00 0.00 C ATOM 590 CD GLU A 40 -6.233 13.390 1.490 1.00 0.00 C ATOM 591 OE1 GLU A 40 -7.036 12.906 2.269 1.00 0.00 O ATOM 592 OE2 GLU A 40 -5.837 14.543 1.547 1.00 0.00 O ATOM 0 H GLU A 40 -5.965 8.555 0.838 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.007 10.389 -1.113 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.907 10.722 0.543 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.715 10.889 1.817 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.628 12.704 0.214 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.198 12.714 -0.563 1.00 0.00 H new ATOM 599 N GLN A 41 -2.875 9.571 1.139 1.00 0.00 N ATOM 600 CA GLN A 41 -1.487 9.814 1.614 1.00 0.00 C ATOM 601 C GLN A 41 -0.493 9.498 0.496 1.00 0.00 C ATOM 602 O GLN A 41 -0.091 10.369 -0.245 1.00 0.00 O ATOM 603 CB GLN A 41 -1.218 8.928 2.832 1.00 0.00 C ATOM 604 CG GLN A 41 0.276 8.942 3.167 1.00 0.00 C ATOM 605 CD GLN A 41 0.483 9.590 4.537 1.00 0.00 C ATOM 606 OE1 GLN A 41 1.180 9.056 5.376 1.00 0.00 O ATOM 607 NE2 GLN A 41 -0.099 10.728 4.800 1.00 0.00 N ATOM 0 H GLN A 41 -3.287 8.686 1.434 1.00 0.00 H new ATOM 0 HA GLN A 41 -1.368 10.861 1.895 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -1.794 9.284 3.686 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.545 7.908 2.630 1.00 0.00 H new ATOM 0 HG2 GLN A 41 0.669 7.925 3.170 1.00 0.00 H new ATOM 0 HG3 GLN A 41 0.826 9.494 2.405 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.684 11.176 4.095 1.00 0.00 H new ATOM 0 HE22 GLN A 41 0.031 11.169 5.710 1.00 0.00 H new ATOM 616 N CYS A 42 -0.102 8.261 0.372 1.00 0.00 N ATOM 617 CA CYS A 42 0.861 7.868 -0.699 1.00 0.00 C ATOM 618 C CYS A 42 0.525 8.647 -1.969 1.00 0.00 C ATOM 619 O CYS A 42 1.392 9.139 -2.661 1.00 0.00 O ATOM 620 CB CYS A 42 0.703 6.372 -0.990 1.00 0.00 C ATOM 621 SG CYS A 42 1.534 5.365 0.269 1.00 0.00 S ATOM 0 H CYS A 42 -0.411 7.496 0.972 1.00 0.00 H new ATOM 0 HA CYS A 42 1.881 8.082 -0.379 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.356 6.116 -1.023 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.117 6.145 -1.972 1.00 0.00 H new ATOM 626 N CYS A 43 -0.735 8.756 -2.278 1.00 0.00 N ATOM 627 CA CYS A 43 -1.147 9.489 -3.504 1.00 0.00 C ATOM 628 C CYS A 43 -0.838 10.987 -3.366 1.00 0.00 C ATOM 629 O CYS A 43 -0.164 11.564 -4.195 1.00 0.00 O ATOM 630 CB CYS A 43 -2.645 9.285 -3.734 1.00 0.00 C ATOM 631 SG CYS A 43 -3.048 9.675 -5.455 1.00 0.00 S ATOM 0 H CYS A 43 -1.502 8.366 -1.730 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.588 9.100 -4.355 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.922 8.255 -3.509 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.218 9.923 -3.061 1.00 0.00 H new ATOM 636 N HIS A 44 -1.320 11.625 -2.333 1.00 0.00 N ATOM 637 CA HIS A 44 -1.039 13.083 -2.168 1.00 0.00 C ATOM 638 C HIS A 44 0.292 13.258 -1.444 1.00 0.00 C ATOM 639 O HIS A 44 1.216 13.853 -1.960 1.00 0.00 O ATOM 640 CB HIS A 44 -2.160 13.741 -1.362 1.00 0.00 C ATOM 641 CG HIS A 44 -3.479 13.394 -1.985 1.00 0.00 C ATOM 642 ND1 HIS A 44 -4.089 12.188 -2.163 1.00 0.00 N flip ATOM 643 CD2 HIS A 44 -4.307 14.361 -2.515 1.00 0.00 C flip ATOM 644 CE1 HIS A 44 -5.294 12.389 -2.803 1.00 0.00 C flip ATOM 645 NE2 HIS A 44 -5.382 13.721 -2.996 1.00 0.00 N flip ATOM 0 H HIS A 44 -1.892 11.205 -1.601 1.00 0.00 H new ATOM 0 HA HIS A 44 -0.986 13.557 -3.148 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.131 13.399 -0.328 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.025 14.823 -1.344 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.125 15.425 -2.538 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.015 11.638 -3.089 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.169 14.184 -3.451 1.00 0.00 H new ATOM 653 N SER A 45 0.407 12.731 -0.258 1.00 0.00 N ATOM 654 CA SER A 45 1.688 12.849 0.484 1.00 0.00 C ATOM 655 C SER A 45 2.632 11.741 0.001 1.00 0.00 C ATOM 656 O SER A 45 2.778 11.523 -1.186 1.00 0.00 O ATOM 657 CB SER A 45 1.420 12.699 1.984 1.00 0.00 C ATOM 658 OG SER A 45 2.632 12.900 2.697 1.00 0.00 O ATOM 0 H SER A 45 -0.332 12.224 0.228 1.00 0.00 H new ATOM 0 HA SER A 45 2.145 13.822 0.305 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.671 13.422 2.306 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.019 11.708 2.197 1.00 0.00 H new ATOM 0 HG SER A 45 2.465 12.807 3.658 1.00 0.00 H new ATOM 664 N ILE A 46 3.267 11.032 0.895 1.00 0.00 N ATOM 665 CA ILE A 46 4.181 9.940 0.454 1.00 0.00 C ATOM 666 C ILE A 46 4.309 8.928 1.585 1.00 0.00 C ATOM 667 O ILE A 46 3.997 9.215 2.724 1.00 0.00 O ATOM 668 CB ILE A 46 5.562 10.536 0.119 1.00 0.00 C ATOM 669 CG1 ILE A 46 5.533 11.184 -1.273 1.00 0.00 C ATOM 670 CG2 ILE A 46 6.632 9.439 0.143 1.00 0.00 C ATOM 671 CD1 ILE A 46 5.320 12.689 -1.122 1.00 0.00 C ATOM 0 H ILE A 46 3.193 11.160 1.904 1.00 0.00 H new ATOM 0 HA ILE A 46 3.784 9.448 -0.434 1.00 0.00 H new ATOM 0 HB ILE A 46 5.803 11.292 0.867 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.468 10.988 -1.798 1.00 0.00 H new ATOM 0 HG13 ILE A 46 4.733 10.750 -1.873 1.00 0.00 H new ATOM 0 HG21 ILE A 46 7.603 9.873 -0.095 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.669 8.989 1.135 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.386 8.674 -0.594 1.00 0.00 H new ATOM 0 HD11 ILE A 46 5.299 13.154 -2.108 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.374 12.873 -0.613 1.00 0.00 H new ATOM 0 HD13 ILE A 46 6.135 13.115 -0.537 1.00 0.00 H new ATOM 683 N CYS A 47 4.747 7.736 1.288 1.00 0.00 N ATOM 684 CA CYS A 47 4.860 6.721 2.380 1.00 0.00 C ATOM 685 C CYS A 47 6.118 5.869 2.197 1.00 0.00 C ATOM 686 O CYS A 47 7.070 6.275 1.560 1.00 0.00 O ATOM 687 CB CYS A 47 3.627 5.808 2.380 1.00 0.00 C ATOM 688 SG CYS A 47 2.206 6.667 1.656 1.00 0.00 S ATOM 0 H CYS A 47 5.027 7.422 0.359 1.00 0.00 H new ATOM 0 HA CYS A 47 4.924 7.250 3.331 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.838 4.901 1.814 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.394 5.501 3.400 1.00 0.00 H new ATOM 693 N SER A 48 6.129 4.690 2.768 1.00 0.00 N ATOM 694 CA SER A 48 7.325 3.807 2.645 1.00 0.00 C ATOM 695 C SER A 48 6.902 2.339 2.723 1.00 0.00 C ATOM 696 O SER A 48 5.975 1.976 3.414 1.00 0.00 O ATOM 697 CB SER A 48 8.304 4.119 3.776 1.00 0.00 C ATOM 698 OG SER A 48 9.052 5.280 3.440 1.00 0.00 O ATOM 0 H SER A 48 5.360 4.302 3.314 1.00 0.00 H new ATOM 0 HA SER A 48 7.806 3.987 1.684 1.00 0.00 H new ATOM 0 HB2 SER A 48 7.762 4.278 4.708 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.974 3.274 3.937 1.00 0.00 H new ATOM 0 HG SER A 48 8.605 5.758 2.711 1.00 0.00 H new ATOM 704 N LEU A 49 7.590 1.497 2.012 1.00 0.00 N ATOM 705 CA LEU A 49 7.258 0.045 2.005 1.00 0.00 C ATOM 706 C LEU A 49 6.829 -0.423 3.385 1.00 0.00 C ATOM 707 O LEU A 49 5.904 -1.196 3.539 1.00 0.00 O ATOM 708 CB LEU A 49 8.515 -0.728 1.641 1.00 0.00 C ATOM 709 CG LEU A 49 8.401 -1.321 0.248 1.00 0.00 C ATOM 710 CD1 LEU A 49 7.794 -0.297 -0.714 1.00 0.00 C ATOM 711 CD2 LEU A 49 9.803 -1.688 -0.213 1.00 0.00 C ATOM 0 H LEU A 49 8.383 1.755 1.424 1.00 0.00 H new ATOM 0 HA LEU A 49 6.448 -0.122 1.294 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.380 -0.067 1.690 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.681 -1.524 2.367 1.00 0.00 H new ATOM 0 HG LEU A 49 7.756 -2.200 0.263 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.717 -0.734 -1.710 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.801 -0.014 -0.365 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.431 0.587 -0.754 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.756 -2.118 -1.213 1.00 0.00 H new ATOM 0 HD22 LEU A 49 10.426 -0.794 -0.231 1.00 0.00 H new ATOM 0 HD23 LEU A 49 10.233 -2.416 0.475 1.00 0.00 H new ATOM 723 N TYR A 50 7.518 0.018 4.379 1.00 0.00 N ATOM 724 CA TYR A 50 7.192 -0.422 5.761 1.00 0.00 C ATOM 725 C TYR A 50 5.780 0.015 6.127 1.00 0.00 C ATOM 726 O TYR A 50 5.043 -0.702 6.774 1.00 0.00 O ATOM 727 CB TYR A 50 8.221 0.151 6.742 1.00 0.00 C ATOM 728 CG TYR A 50 7.839 1.546 7.169 1.00 0.00 C ATOM 729 CD1 TYR A 50 6.909 1.725 8.198 1.00 0.00 C ATOM 730 CD2 TYR A 50 8.422 2.656 6.546 1.00 0.00 C ATOM 731 CE1 TYR A 50 6.558 3.018 8.609 1.00 0.00 C ATOM 732 CE2 TYR A 50 8.071 3.950 6.956 1.00 0.00 C ATOM 733 CZ TYR A 50 7.139 4.131 7.988 1.00 0.00 C ATOM 734 OH TYR A 50 6.795 5.404 8.393 1.00 0.00 O ATOM 0 H TYR A 50 8.300 0.669 4.303 1.00 0.00 H new ATOM 0 HA TYR A 50 7.234 -1.510 5.817 1.00 0.00 H new ATOM 0 HB2 TYR A 50 8.294 -0.494 7.617 1.00 0.00 H new ATOM 0 HB3 TYR A 50 9.206 0.166 6.275 1.00 0.00 H new ATOM 0 HD1 TYR A 50 6.461 0.866 8.676 1.00 0.00 H new ATOM 0 HD2 TYR A 50 9.140 2.516 5.752 1.00 0.00 H new ATOM 0 HE1 TYR A 50 5.840 3.156 9.404 1.00 0.00 H new ATOM 0 HE2 TYR A 50 8.519 4.808 6.477 1.00 0.00 H new ATOM 0 HH TYR A 50 7.289 6.062 7.860 1.00 0.00 H new ATOM 744 N GLN A 51 5.393 1.170 5.703 1.00 0.00 N ATOM 745 CA GLN A 51 4.019 1.645 6.008 1.00 0.00 C ATOM 746 C GLN A 51 3.022 0.771 5.253 1.00 0.00 C ATOM 747 O GLN A 51 1.979 0.412 5.764 1.00 0.00 O ATOM 748 CB GLN A 51 3.873 3.092 5.549 1.00 0.00 C ATOM 749 CG GLN A 51 4.834 3.973 6.344 1.00 0.00 C ATOM 750 CD GLN A 51 4.534 5.445 6.061 1.00 0.00 C ATOM 751 OE1 GLN A 51 4.745 5.920 4.962 1.00 0.00 O ATOM 752 NE2 GLN A 51 4.046 6.194 7.012 1.00 0.00 N ATOM 0 H GLN A 51 5.965 1.813 5.156 1.00 0.00 H new ATOM 0 HA GLN A 51 3.831 1.585 7.080 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.087 3.171 4.483 1.00 0.00 H new ATOM 0 HB3 GLN A 51 2.847 3.430 5.694 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.733 3.769 7.410 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.864 3.743 6.072 1.00 0.00 H new ATOM 0 HE21 GLN A 51 3.869 5.796 7.934 1.00 0.00 H new ATOM 0 HE22 GLN A 51 3.842 7.177 6.833 1.00 0.00 H new ATOM 761 N LEU A 52 3.339 0.420 4.038 1.00 0.00 N ATOM 762 CA LEU A 52 2.413 -0.439 3.251 1.00 0.00 C ATOM 763 C LEU A 52 2.433 -1.851 3.827 1.00 0.00 C ATOM 764 O LEU A 52 1.460 -2.576 3.762 1.00 0.00 O ATOM 765 CB LEU A 52 2.852 -0.472 1.787 1.00 0.00 C ATOM 766 CG LEU A 52 2.599 0.893 1.149 1.00 0.00 C ATOM 767 CD1 LEU A 52 3.924 1.482 0.672 1.00 0.00 C ATOM 768 CD2 LEU A 52 1.657 0.729 -0.046 1.00 0.00 C ATOM 0 H LEU A 52 4.197 0.690 3.557 1.00 0.00 H new ATOM 0 HA LEU A 52 1.403 -0.034 3.307 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.910 -0.727 1.719 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.303 -1.244 1.249 1.00 0.00 H new ATOM 0 HG LEU A 52 2.145 1.560 1.882 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.746 2.456 0.216 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.598 1.596 1.521 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.375 0.815 -0.062 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.475 1.702 -0.502 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.112 0.063 -0.779 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.712 0.304 0.292 1.00 0.00 H new ATOM 780 N GLU A 53 3.532 -2.241 4.406 1.00 0.00 N ATOM 781 CA GLU A 53 3.611 -3.601 5.004 1.00 0.00 C ATOM 782 C GLU A 53 2.506 -3.727 6.049 1.00 0.00 C ATOM 783 O GLU A 53 2.072 -4.809 6.391 1.00 0.00 O ATOM 784 CB GLU A 53 4.972 -3.788 5.678 1.00 0.00 C ATOM 785 CG GLU A 53 5.332 -5.273 5.693 1.00 0.00 C ATOM 786 CD GLU A 53 6.662 -5.486 4.968 1.00 0.00 C ATOM 787 OE1 GLU A 53 6.982 -4.678 4.110 1.00 0.00 O ATOM 788 OE2 GLU A 53 7.339 -6.451 5.282 1.00 0.00 O ATOM 0 H GLU A 53 4.378 -1.678 4.491 1.00 0.00 H new ATOM 0 HA GLU A 53 3.491 -4.360 4.231 1.00 0.00 H new ATOM 0 HB2 GLU A 53 5.735 -3.223 5.143 1.00 0.00 H new ATOM 0 HB3 GLU A 53 4.942 -3.400 6.696 1.00 0.00 H new ATOM 0 HG2 GLU A 53 5.405 -5.629 6.720 1.00 0.00 H new ATOM 0 HG3 GLU A 53 4.546 -5.853 5.210 1.00 0.00 H new ATOM 795 N ASN A 54 2.055 -2.617 6.554 1.00 0.00 N ATOM 796 CA ASN A 54 0.978 -2.637 7.579 1.00 0.00 C ATOM 797 C ASN A 54 -0.386 -2.582 6.890 1.00 0.00 C ATOM 798 O ASN A 54 -1.404 -2.864 7.491 1.00 0.00 O ATOM 799 CB ASN A 54 1.134 -1.425 8.503 1.00 0.00 C ATOM 800 CG ASN A 54 2.615 -1.203 8.819 1.00 0.00 C ATOM 801 OD1 ASN A 54 3.451 -2.198 8.704 1.00 0.00 O flip ATOM 802 ND2 ASN A 54 3.016 -0.113 9.173 1.00 0.00 N flip ATOM 0 H ASN A 54 2.389 -1.688 6.299 1.00 0.00 H new ATOM 0 HA ASN A 54 1.050 -3.554 8.164 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.717 -0.537 8.028 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.576 -1.585 9.425 1.00 0.00 H new ATOM 0 HD21 ASN A 54 2.364 0.666 9.263 1.00 0.00 H new ATOM 0 HD22 ASN A 54 4.005 0.024 9.380 1.00 0.00 H new ATOM 809 N TYR A 55 -0.420 -2.221 5.635 1.00 0.00 N ATOM 810 CA TYR A 55 -1.727 -2.153 4.925 1.00 0.00 C ATOM 811 C TYR A 55 -1.991 -3.517 4.283 1.00 0.00 C ATOM 812 O TYR A 55 -2.944 -3.705 3.556 1.00 0.00 O ATOM 813 CB TYR A 55 -1.651 -1.064 3.853 1.00 0.00 C ATOM 814 CG TYR A 55 -1.677 0.268 4.552 1.00 0.00 C ATOM 815 CD1 TYR A 55 -2.601 0.505 5.576 1.00 0.00 C ATOM 816 CD2 TYR A 55 -0.741 1.251 4.210 1.00 0.00 C ATOM 817 CE1 TYR A 55 -2.594 1.732 6.254 1.00 0.00 C ATOM 818 CE2 TYR A 55 -0.726 2.473 4.890 1.00 0.00 C ATOM 819 CZ TYR A 55 -1.653 2.714 5.913 1.00 0.00 C ATOM 820 OH TYR A 55 -1.639 3.920 6.585 1.00 0.00 O ATOM 0 H TYR A 55 0.396 -1.972 5.075 1.00 0.00 H new ATOM 0 HA TYR A 55 -2.536 -1.912 5.614 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.740 -1.169 3.265 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.489 -1.149 3.161 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.319 -0.256 5.844 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -0.029 1.065 3.419 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.312 1.921 7.038 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.001 3.230 4.627 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.924 4.486 6.226 1.00 0.00 H new ATOM 830 N CYS A 56 -1.135 -4.471 4.554 1.00 0.00 N ATOM 831 CA CYS A 56 -1.299 -5.833 3.977 1.00 0.00 C ATOM 832 C CYS A 56 -2.128 -6.701 4.923 1.00 0.00 C ATOM 833 O CYS A 56 -2.782 -6.208 5.819 1.00 0.00 O ATOM 834 CB CYS A 56 0.083 -6.455 3.794 1.00 0.00 C ATOM 835 SG CYS A 56 0.585 -6.294 2.070 1.00 0.00 S ATOM 0 H CYS A 56 -0.321 -4.359 5.158 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.811 -5.768 3.017 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.806 -5.961 4.443 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.063 -7.506 4.082 1.00 0.00 H new ATOM 840 N ASN A 57 -2.102 -7.997 4.729 1.00 0.00 N ATOM 841 CA ASN A 57 -2.881 -8.913 5.612 1.00 0.00 C ATOM 842 C ASN A 57 -2.815 -8.423 7.060 1.00 0.00 C ATOM 843 O ASN A 57 -3.775 -8.639 7.782 1.00 0.00 O ATOM 844 CB ASN A 57 -2.285 -10.321 5.534 1.00 0.00 C ATOM 845 CG ASN A 57 -0.920 -10.334 6.227 1.00 0.00 C ATOM 846 OD1 ASN A 57 0.043 -9.807 5.707 1.00 0.00 O ATOM 847 ND2 ASN A 57 -0.796 -10.915 7.390 1.00 0.00 N ATOM 848 OXT ASN A 57 -1.808 -7.839 7.423 1.00 0.00 O ATOM 0 H ASN A 57 -1.571 -8.460 3.992 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.920 -8.929 5.282 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -2.954 -11.038 6.010 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -2.180 -10.626 4.493 1.00 0.00 H new ATOM 0 HD21 ASN A 57 0.109 -10.926 7.861 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -1.604 -11.358 7.828 1.00 0.00 H new