USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=10 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 : amide:sc= -0.424 X(o=-0.42,f=-0.4) USER MOD Single : A 4 GLN :FLIP amide:sc= -0.755 F(o=-2.5,f=-0.75) USER MOD Single : A 5 HIS : no HE2:sc= -9.22! C(o=-9.2!,f=-9.7!) 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 -120:sc= -1.94! USER MOD Single : A 41 GLN : amide:sc= -1.82! C(o=-1.8!,f=-5.8!) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -5.54! C(o=-11!,f=-5.5!) USER MOD Single : A 45 SER OG : rot 180:sc= 0.113 USER MOD Single : A 48 SER OG : rot 92:sc= -0.405 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -5.04! C(o=-5!,f=-6.1!) USER MOD Single : A 54 ASN : amide:sc= -0.253 K(o=-0.25,f=-1.5!) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -1.27 K(o=-1.3,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 11.678 4.193 -2.153 1.00 0.00 N ATOM 24 CA VAL A 2 11.989 5.462 -1.437 1.00 0.00 C ATOM 25 C VAL A 2 10.713 6.288 -1.283 1.00 0.00 C ATOM 26 O VAL A 2 9.618 5.809 -1.496 1.00 0.00 O ATOM 27 CB VAL A 2 13.013 6.261 -2.242 1.00 0.00 C ATOM 28 CG1 VAL A 2 14.374 5.579 -2.147 1.00 0.00 C ATOM 29 CG2 VAL A 2 12.573 6.324 -3.707 1.00 0.00 C ATOM 0 HA VAL A 2 12.395 5.232 -0.452 1.00 0.00 H new ATOM 0 HB VAL A 2 13.084 7.272 -1.842 1.00 0.00 H new ATOM 0 HG11 VAL A 2 15.106 6.147 -2.721 1.00 0.00 H new ATOM 0 HG12 VAL A 2 14.686 5.534 -1.104 1.00 0.00 H new ATOM 0 HG13 VAL A 2 14.303 4.568 -2.549 1.00 0.00 H new ATOM 0 HG21 VAL A 2 13.303 6.894 -4.282 1.00 0.00 H new ATOM 0 HG22 VAL A 2 12.503 5.314 -4.110 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.599 6.810 -3.774 1.00 0.00 H new ATOM 39 N ASN A 3 10.852 7.528 -0.914 1.00 0.00 N ATOM 40 CA ASN A 3 9.653 8.392 -0.743 1.00 0.00 C ATOM 41 C ASN A 3 9.045 8.688 -2.106 1.00 0.00 C ATOM 42 O ASN A 3 9.599 9.419 -2.904 1.00 0.00 O ATOM 43 CB ASN A 3 10.050 9.704 -0.063 1.00 0.00 C ATOM 44 CG ASN A 3 11.206 9.451 0.906 1.00 0.00 C ATOM 45 OD1 ASN A 3 12.245 10.074 0.806 1.00 0.00 O ATOM 46 ND2 ASN A 3 11.071 8.558 1.846 1.00 0.00 N ATOM 0 H ASN A 3 11.745 7.982 -0.723 1.00 0.00 H new ATOM 0 HA ASN A 3 8.922 7.875 -0.121 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.345 10.439 -0.812 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.197 10.120 0.473 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.837 8.383 2.497 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.200 8.035 1.931 1.00 0.00 H new ATOM 53 N GLN A 4 7.905 8.124 -2.383 1.00 0.00 N ATOM 54 CA GLN A 4 7.266 8.372 -3.697 1.00 0.00 C ATOM 55 C GLN A 4 5.775 8.669 -3.512 1.00 0.00 C ATOM 56 O GLN A 4 5.186 8.389 -2.474 1.00 0.00 O ATOM 57 CB GLN A 4 7.450 7.138 -4.587 1.00 0.00 C ATOM 58 CG GLN A 4 6.459 7.174 -5.754 1.00 0.00 C ATOM 59 CD GLN A 4 6.605 5.898 -6.583 1.00 0.00 C ATOM 60 OE1 GLN A 4 6.651 4.743 -5.975 1.00 0.00 O flip ATOM 61 NE2 GLN A 4 6.678 5.950 -7.795 1.00 0.00 N flip ATOM 0 H GLN A 4 7.391 7.504 -1.757 1.00 0.00 H new ATOM 0 HA GLN A 4 7.734 9.235 -4.170 1.00 0.00 H new ATOM 0 HB2 GLN A 4 8.471 7.105 -4.968 1.00 0.00 H new ATOM 0 HB3 GLN A 4 7.299 6.232 -4.000 1.00 0.00 H new ATOM 0 HG2 GLN A 4 5.440 7.262 -5.378 1.00 0.00 H new ATOM 0 HG3 GLN A 4 6.645 8.049 -6.377 1.00 0.00 H new ATOM 0 HE21 GLN A 4 6.642 6.852 -8.270 1.00 0.00 H new ATOM 0 HE22 GLN A 4 6.775 5.092 -8.337 1.00 0.00 H new ATOM 70 N HIS A 5 5.173 9.234 -4.529 1.00 0.00 N ATOM 71 CA HIS A 5 3.725 9.567 -4.478 1.00 0.00 C ATOM 72 C HIS A 5 2.932 8.383 -5.037 1.00 0.00 C ATOM 73 O HIS A 5 2.702 8.288 -6.227 1.00 0.00 O ATOM 74 CB HIS A 5 3.463 10.791 -5.357 1.00 0.00 C ATOM 75 CG HIS A 5 3.892 12.038 -4.638 1.00 0.00 C ATOM 76 ND1 HIS A 5 2.982 12.997 -4.249 1.00 0.00 N ATOM 77 CD2 HIS A 5 5.134 12.477 -4.271 1.00 0.00 C ATOM 78 CE1 HIS A 5 3.685 13.979 -3.668 1.00 0.00 C ATOM 79 NE2 HIS A 5 5.005 13.707 -3.660 1.00 0.00 N ATOM 0 H HIS A 5 5.635 9.481 -5.404 1.00 0.00 H new ATOM 0 HA HIS A 5 3.425 9.775 -3.451 1.00 0.00 H new ATOM 0 HB2 HIS A 5 4.007 10.698 -6.297 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.404 10.851 -5.606 1.00 0.00 H new ATOM 0 HD1 HIS A 5 1.971 12.966 -4.378 1.00 0.00 H new ATOM 0 HD2 HIS A 5 6.062 11.948 -4.433 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.248 14.877 -3.257 1.00 0.00 H new ATOM 87 N LEU A 6 2.517 7.476 -4.201 1.00 0.00 N ATOM 88 CA LEU A 6 1.749 6.301 -4.703 1.00 0.00 C ATOM 89 C LEU A 6 0.259 6.610 -4.670 1.00 0.00 C ATOM 90 O LEU A 6 -0.164 7.560 -4.071 1.00 0.00 O ATOM 91 CB LEU A 6 2.057 5.089 -3.827 1.00 0.00 C ATOM 92 CG LEU A 6 2.632 3.980 -4.697 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.774 4.536 -5.545 1.00 0.00 C ATOM 94 CD2 LEU A 6 3.158 2.857 -3.809 1.00 0.00 C ATOM 0 H LEU A 6 2.675 7.495 -3.193 1.00 0.00 H new ATOM 0 HA LEU A 6 2.038 6.083 -5.731 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.767 5.360 -3.046 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.151 4.745 -3.329 1.00 0.00 H new ATOM 0 HG LEU A 6 1.851 3.591 -5.351 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.185 3.741 -6.168 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.398 5.338 -6.181 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.555 4.927 -4.893 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.570 2.063 -4.432 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.938 3.246 -3.154 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.343 2.459 -3.205 1.00 0.00 H new ATOM 106 N CYS A 7 -0.546 5.827 -5.319 1.00 0.00 N ATOM 107 CA CYS A 7 -2.004 6.120 -5.308 1.00 0.00 C ATOM 108 C CYS A 7 -2.764 4.924 -5.856 1.00 0.00 C ATOM 109 O CYS A 7 -2.674 4.608 -7.024 1.00 0.00 O ATOM 110 CB CYS A 7 -2.282 7.346 -6.180 1.00 0.00 C ATOM 111 SG CYS A 7 -3.968 7.936 -5.882 1.00 0.00 S ATOM 0 H CYS A 7 -0.265 5.004 -5.852 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.329 6.319 -4.287 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.565 8.135 -5.954 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.156 7.092 -7.232 1.00 0.00 H new ATOM 116 N GLY A 8 -3.516 4.264 -5.020 1.00 0.00 N ATOM 117 CA GLY A 8 -4.299 3.078 -5.476 1.00 0.00 C ATOM 118 C GLY A 8 -3.465 2.242 -6.452 1.00 0.00 C ATOM 119 O GLY A 8 -2.748 1.343 -6.062 1.00 0.00 O ATOM 0 H GLY A 8 -3.623 4.496 -4.033 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.587 2.470 -4.618 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.220 3.404 -5.959 1.00 0.00 H new ATOM 123 N SER A 9 -3.562 2.533 -7.721 1.00 0.00 N ATOM 124 CA SER A 9 -2.789 1.764 -8.737 1.00 0.00 C ATOM 125 C SER A 9 -1.376 1.465 -8.228 1.00 0.00 C ATOM 126 O SER A 9 -1.038 0.331 -7.968 1.00 0.00 O ATOM 127 CB SER A 9 -2.704 2.577 -10.029 1.00 0.00 C ATOM 128 OG SER A 9 -3.926 2.451 -10.745 1.00 0.00 O ATOM 0 H SER A 9 -4.148 3.277 -8.100 1.00 0.00 H new ATOM 0 HA SER A 9 -3.299 0.819 -8.924 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.509 3.625 -9.801 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.873 2.224 -10.640 1.00 0.00 H new ATOM 0 HG SER A 9 -3.875 2.973 -11.573 1.00 0.00 H new ATOM 134 N ASP A 10 -0.536 2.457 -8.086 1.00 0.00 N ATOM 135 CA ASP A 10 0.838 2.172 -7.602 1.00 0.00 C ATOM 136 C ASP A 10 0.754 1.667 -6.169 1.00 0.00 C ATOM 137 O ASP A 10 1.610 0.940 -5.703 1.00 0.00 O ATOM 138 CB ASP A 10 1.690 3.439 -7.672 1.00 0.00 C ATOM 139 CG ASP A 10 2.155 3.661 -9.112 1.00 0.00 C ATOM 140 OD1 ASP A 10 1.629 3.000 -9.992 1.00 0.00 O ATOM 141 OD2 ASP A 10 3.030 4.488 -9.310 1.00 0.00 O ATOM 0 H ASP A 10 -0.741 3.437 -8.282 1.00 0.00 H new ATOM 0 HA ASP A 10 1.304 1.413 -8.230 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.113 4.298 -7.328 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.551 3.348 -7.010 1.00 0.00 H new ATOM 146 N LEU A 11 -0.293 2.010 -5.477 1.00 0.00 N ATOM 147 CA LEU A 11 -0.448 1.503 -4.092 1.00 0.00 C ATOM 148 C LEU A 11 -0.487 -0.010 -4.132 1.00 0.00 C ATOM 149 O LEU A 11 0.225 -0.673 -3.412 1.00 0.00 O ATOM 150 CB LEU A 11 -1.756 2.003 -3.474 1.00 0.00 C ATOM 151 CG LEU A 11 -1.472 2.690 -2.139 1.00 0.00 C ATOM 152 CD1 LEU A 11 -1.719 4.187 -2.262 1.00 0.00 C ATOM 153 CD2 LEU A 11 -2.409 2.122 -1.074 1.00 0.00 C ATOM 0 H LEU A 11 -1.043 2.616 -5.809 1.00 0.00 H new ATOM 0 HA LEU A 11 0.389 1.860 -3.492 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.247 2.699 -4.154 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.440 1.168 -3.325 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.433 2.515 -1.861 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.514 4.669 -1.306 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.062 4.603 -3.026 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.758 4.363 -2.542 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.211 2.608 -0.119 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.444 2.303 -1.366 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.241 1.049 -0.977 1.00 0.00 H new ATOM 165 N VAL A 12 -1.320 -0.564 -4.967 1.00 0.00 N ATOM 166 CA VAL A 12 -1.401 -2.042 -5.031 1.00 0.00 C ATOM 167 C VAL A 12 -0.072 -2.580 -5.522 1.00 0.00 C ATOM 168 O VAL A 12 0.299 -3.679 -5.208 1.00 0.00 O ATOM 169 CB VAL A 12 -2.521 -2.495 -5.970 1.00 0.00 C ATOM 170 CG1 VAL A 12 -3.866 -2.368 -5.258 1.00 0.00 C ATOM 171 CG2 VAL A 12 -2.524 -1.645 -7.242 1.00 0.00 C ATOM 0 H VAL A 12 -1.941 -0.060 -5.600 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.623 -2.428 -4.036 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.353 -3.536 -6.247 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.664 -2.691 -5.927 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.866 -2.994 -4.365 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.030 -1.329 -4.973 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.326 -1.979 -7.901 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.681 -0.599 -6.980 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.567 -1.751 -7.753 1.00 0.00 H new ATOM 181 N GLU A 13 0.662 -1.802 -6.263 1.00 0.00 N ATOM 182 CA GLU A 13 1.993 -2.278 -6.739 1.00 0.00 C ATOM 183 C GLU A 13 2.931 -2.300 -5.539 1.00 0.00 C ATOM 184 O GLU A 13 3.475 -3.323 -5.177 1.00 0.00 O ATOM 185 CB GLU A 13 2.538 -1.314 -7.787 1.00 0.00 C ATOM 186 CG GLU A 13 3.073 -2.104 -8.981 1.00 0.00 C ATOM 187 CD GLU A 13 2.708 -1.378 -10.277 1.00 0.00 C ATOM 188 OE1 GLU A 13 2.268 -0.243 -10.194 1.00 0.00 O ATOM 189 OE2 GLU A 13 2.877 -1.969 -11.332 1.00 0.00 O ATOM 0 H GLU A 13 0.402 -0.861 -6.560 1.00 0.00 H new ATOM 0 HA GLU A 13 1.907 -3.270 -7.183 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.752 -0.632 -8.112 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.332 -0.704 -7.357 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.155 -2.212 -8.904 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.652 -3.109 -8.984 1.00 0.00 H new ATOM 196 N ALA A 14 3.101 -1.174 -4.898 1.00 0.00 N ATOM 197 CA ALA A 14 3.978 -1.138 -3.699 1.00 0.00 C ATOM 198 C ALA A 14 3.480 -2.203 -2.741 1.00 0.00 C ATOM 199 O ALA A 14 4.226 -3.022 -2.247 1.00 0.00 O ATOM 200 CB ALA A 14 3.883 0.228 -3.022 1.00 0.00 C ATOM 0 H ALA A 14 2.672 -0.284 -5.153 1.00 0.00 H new ATOM 0 HA ALA A 14 5.015 -1.315 -3.982 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.529 0.245 -2.144 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.199 1.003 -3.720 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.853 0.412 -2.718 1.00 0.00 H new ATOM 206 N LEU A 15 2.204 -2.200 -2.505 1.00 0.00 N ATOM 207 CA LEU A 15 1.600 -3.209 -1.607 1.00 0.00 C ATOM 208 C LEU A 15 1.812 -4.582 -2.219 1.00 0.00 C ATOM 209 O LEU A 15 2.157 -5.535 -1.555 1.00 0.00 O ATOM 210 CB LEU A 15 0.118 -2.915 -1.492 1.00 0.00 C ATOM 211 CG LEU A 15 -0.127 -2.128 -0.209 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.415 -1.344 -0.332 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.252 -3.095 0.960 1.00 0.00 C ATOM 0 H LEU A 15 1.545 -1.531 -2.903 1.00 0.00 H new ATOM 0 HA LEU A 15 2.056 -3.179 -0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.222 -2.344 -2.356 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.452 -3.844 -1.480 1.00 0.00 H new ATOM 0 HG LEU A 15 0.706 -1.445 -0.042 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.588 -0.782 0.586 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.342 -0.653 -1.172 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.245 -2.031 -0.499 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.427 -2.535 1.878 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.087 -3.773 0.784 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.669 -3.671 1.056 1.00 0.00 H new ATOM 225 N TYR A 16 1.636 -4.668 -3.500 1.00 0.00 N ATOM 226 CA TYR A 16 1.846 -5.953 -4.213 1.00 0.00 C ATOM 227 C TYR A 16 3.289 -6.383 -3.979 1.00 0.00 C ATOM 228 O TYR A 16 3.650 -7.535 -4.107 1.00 0.00 O ATOM 229 CB TYR A 16 1.593 -5.703 -5.702 1.00 0.00 C ATOM 230 CG TYR A 16 2.272 -6.736 -6.547 1.00 0.00 C ATOM 231 CD1 TYR A 16 1.813 -8.054 -6.546 1.00 0.00 C ATOM 232 CD2 TYR A 16 3.356 -6.364 -7.344 1.00 0.00 C ATOM 233 CE1 TYR A 16 2.444 -9.011 -7.349 1.00 0.00 C ATOM 234 CE2 TYR A 16 3.990 -7.314 -8.150 1.00 0.00 C ATOM 235 CZ TYR A 16 3.535 -8.643 -8.153 1.00 0.00 C ATOM 236 OH TYR A 16 4.157 -9.584 -8.946 1.00 0.00 O ATOM 0 H TYR A 16 1.351 -3.890 -4.095 1.00 0.00 H new ATOM 0 HA TYR A 16 1.175 -6.735 -3.858 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.521 -5.716 -5.899 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.955 -4.712 -5.974 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.973 -8.335 -5.927 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.705 -5.342 -7.338 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.092 -10.032 -7.350 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.827 -7.027 -8.769 1.00 0.00 H new ATOM 0 HH TYR A 16 4.892 -9.162 -9.439 1.00 0.00 H new ATOM 246 N LEU A 17 4.109 -5.437 -3.629 1.00 0.00 N ATOM 247 CA LEU A 17 5.539 -5.714 -3.365 1.00 0.00 C ATOM 248 C LEU A 17 5.721 -6.042 -1.888 1.00 0.00 C ATOM 249 O LEU A 17 6.076 -7.142 -1.512 1.00 0.00 O ATOM 250 CB LEU A 17 6.321 -4.447 -3.700 1.00 0.00 C ATOM 251 CG LEU A 17 7.256 -4.687 -4.885 1.00 0.00 C ATOM 252 CD1 LEU A 17 6.566 -5.555 -5.943 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.620 -3.340 -5.506 1.00 0.00 C ATOM 0 H LEU A 17 3.839 -4.460 -3.513 1.00 0.00 H new ATOM 0 HA LEU A 17 5.889 -6.555 -3.964 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.629 -3.638 -3.934 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.900 -4.131 -2.832 1.00 0.00 H new ATOM 0 HG LEU A 17 8.151 -5.201 -4.535 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.245 -5.717 -6.780 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.295 -6.516 -5.505 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.667 -5.051 -6.297 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.287 -3.498 -6.353 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.714 -2.840 -5.847 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.119 -2.719 -4.762 1.00 0.00 H new ATOM 265 N VAL A 18 5.482 -5.079 -1.057 1.00 0.00 N ATOM 266 CA VAL A 18 5.634 -5.289 0.418 1.00 0.00 C ATOM 267 C VAL A 18 4.957 -6.590 0.811 1.00 0.00 C ATOM 268 O VAL A 18 5.345 -7.250 1.755 1.00 0.00 O ATOM 269 CB VAL A 18 4.979 -4.150 1.214 1.00 0.00 C ATOM 270 CG1 VAL A 18 6.056 -3.281 1.843 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.116 -3.288 0.303 1.00 0.00 C ATOM 0 H VAL A 18 5.184 -4.142 -1.329 1.00 0.00 H new ATOM 0 HA VAL A 18 6.700 -5.316 0.646 1.00 0.00 H new ATOM 0 HB VAL A 18 4.352 -4.588 1.990 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.589 -2.474 2.407 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.666 -3.886 2.513 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.686 -2.859 1.060 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.660 -2.487 0.885 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.735 -2.858 -0.484 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.334 -3.901 -0.144 1.00 0.00 H new ATOM 281 N CYS A 19 3.939 -6.959 0.101 1.00 0.00 N ATOM 282 CA CYS A 19 3.224 -8.215 0.441 1.00 0.00 C ATOM 283 C CYS A 19 3.849 -9.378 -0.317 1.00 0.00 C ATOM 284 O CYS A 19 4.506 -10.230 0.249 1.00 0.00 O ATOM 285 CB CYS A 19 1.748 -8.092 0.060 1.00 0.00 C ATOM 286 SG CYS A 19 0.740 -8.146 1.554 1.00 0.00 S ATOM 0 H CYS A 19 3.568 -6.448 -0.700 1.00 0.00 H new ATOM 0 HA CYS A 19 3.304 -8.393 1.513 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.575 -7.158 -0.475 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.465 -8.902 -0.613 1.00 0.00 H new ATOM 291 N GLY A 20 3.644 -9.415 -1.596 1.00 0.00 N ATOM 292 CA GLY A 20 4.218 -10.516 -2.417 1.00 0.00 C ATOM 293 C GLY A 20 3.527 -11.835 -2.064 1.00 0.00 C ATOM 294 O GLY A 20 2.813 -12.405 -2.864 1.00 0.00 O ATOM 0 H GLY A 20 3.100 -8.727 -2.116 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.088 -10.298 -3.477 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.290 -10.596 -2.237 1.00 0.00 H new ATOM 298 N GLU A 21 3.735 -12.326 -0.873 1.00 0.00 N ATOM 299 CA GLU A 21 3.092 -13.612 -0.473 1.00 0.00 C ATOM 300 C GLU A 21 2.331 -13.425 0.843 1.00 0.00 C ATOM 301 O GLU A 21 1.622 -14.304 1.289 1.00 0.00 O ATOM 302 CB GLU A 21 4.170 -14.680 -0.285 1.00 0.00 C ATOM 303 CG GLU A 21 4.985 -14.819 -1.574 1.00 0.00 C ATOM 304 CD GLU A 21 5.011 -16.287 -2.003 1.00 0.00 C ATOM 305 OE1 GLU A 21 4.911 -17.139 -1.138 1.00 0.00 O ATOM 306 OE2 GLU A 21 5.132 -16.535 -3.192 1.00 0.00 O ATOM 0 H GLU A 21 4.322 -11.894 -0.159 1.00 0.00 H new ATOM 0 HA GLU A 21 2.395 -13.923 -1.252 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.824 -14.409 0.544 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.710 -15.634 -0.029 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.547 -14.206 -2.362 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.001 -14.457 -1.416 1.00 0.00 H new ATOM 313 N ARG A 22 2.475 -12.291 1.470 1.00 0.00 N ATOM 314 CA ARG A 22 1.761 -12.054 2.758 1.00 0.00 C ATOM 315 C ARG A 22 0.262 -11.909 2.497 1.00 0.00 C ATOM 316 O ARG A 22 -0.536 -11.891 3.413 1.00 0.00 O ATOM 317 CB ARG A 22 2.282 -10.767 3.402 1.00 0.00 C ATOM 318 CG ARG A 22 3.811 -10.801 3.453 1.00 0.00 C ATOM 319 CD ARG A 22 4.274 -10.859 4.909 1.00 0.00 C ATOM 320 NE ARG A 22 5.748 -11.081 4.953 1.00 0.00 N ATOM 321 CZ ARG A 22 6.564 -10.072 4.817 1.00 0.00 C ATOM 322 NH1 ARG A 22 6.475 -9.048 5.620 1.00 0.00 N ATOM 323 NH2 ARG A 22 7.470 -10.090 3.878 1.00 0.00 N ATOM 0 H ARG A 22 3.056 -11.517 1.147 1.00 0.00 H new ATOM 0 HA ARG A 22 1.937 -12.898 3.425 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.946 -9.901 2.831 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.877 -10.662 4.408 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.184 -11.668 2.907 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.221 -9.917 2.965 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.020 -9.930 5.420 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.758 -11.663 5.434 1.00 0.00 H new ATOM 0 HE ARG A 22 6.118 -12.022 5.089 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.767 -9.036 6.355 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.113 -8.259 5.513 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.539 -10.892 3.252 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.109 -9.302 3.770 1.00 0.00 H new ATOM 337 N GLY A 23 -0.130 -11.796 1.259 1.00 0.00 N ATOM 338 CA GLY A 23 -1.579 -11.640 0.954 1.00 0.00 C ATOM 339 C GLY A 23 -2.040 -10.260 1.428 1.00 0.00 C ATOM 340 O GLY A 23 -2.465 -10.089 2.554 1.00 0.00 O ATOM 0 H GLY A 23 0.488 -11.805 0.448 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.753 -11.748 -0.117 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.155 -12.421 1.451 1.00 0.00 H new ATOM 344 N PHE A 24 -1.950 -9.275 0.581 1.00 0.00 N ATOM 345 CA PHE A 24 -2.375 -7.907 0.985 1.00 0.00 C ATOM 346 C PHE A 24 -3.879 -7.749 0.768 1.00 0.00 C ATOM 347 O PHE A 24 -4.561 -8.660 0.346 1.00 0.00 O ATOM 348 CB PHE A 24 -1.627 -6.866 0.134 1.00 0.00 C ATOM 349 CG PHE A 24 -2.505 -6.399 -1.007 1.00 0.00 C ATOM 350 CD1 PHE A 24 -2.994 -7.324 -1.941 1.00 0.00 C ATOM 351 CD2 PHE A 24 -2.844 -5.049 -1.114 1.00 0.00 C ATOM 352 CE1 PHE A 24 -3.822 -6.889 -2.984 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.672 -4.613 -2.153 1.00 0.00 C ATOM 354 CZ PHE A 24 -4.160 -5.533 -3.089 1.00 0.00 C ATOM 0 H PHE A 24 -1.601 -9.358 -0.374 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.143 -7.755 2.039 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.340 -6.016 0.754 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -0.707 -7.299 -0.259 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.733 -8.369 -1.856 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.466 -4.340 -0.393 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.199 -7.598 -3.706 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.935 -3.569 -2.233 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.798 -5.197 -3.893 1.00 0.00 H new ATOM 364 N PHE A 25 -4.386 -6.578 1.025 1.00 0.00 N ATOM 365 CA PHE A 25 -5.830 -6.332 0.801 1.00 0.00 C ATOM 366 C PHE A 25 -6.085 -4.832 0.758 1.00 0.00 C ATOM 367 O PHE A 25 -5.196 -4.027 0.958 1.00 0.00 O ATOM 368 CB PHE A 25 -6.640 -6.945 1.936 1.00 0.00 C ATOM 369 CG PHE A 25 -6.235 -6.296 3.234 1.00 0.00 C ATOM 370 CD1 PHE A 25 -6.604 -4.971 3.505 1.00 0.00 C ATOM 371 CD2 PHE A 25 -5.484 -7.019 4.167 1.00 0.00 C ATOM 372 CE1 PHE A 25 -6.218 -4.371 4.710 1.00 0.00 C ATOM 373 CE2 PHE A 25 -5.098 -6.421 5.371 1.00 0.00 C ATOM 374 CZ PHE A 25 -5.465 -5.095 5.644 1.00 0.00 C ATOM 0 H PHE A 25 -3.859 -5.780 1.381 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.129 -6.786 -0.144 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.706 -6.800 1.759 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.468 -8.020 1.983 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -7.185 -4.414 2.785 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.202 -8.040 3.957 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -6.501 -3.350 4.920 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.518 -6.980 6.090 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.167 -4.632 6.573 1.00 0.00 H new ATOM 384 N TYR A 26 -7.305 -4.455 0.537 1.00 0.00 N ATOM 385 CA TYR A 26 -7.660 -3.016 0.518 1.00 0.00 C ATOM 386 C TYR A 26 -8.759 -2.824 1.565 1.00 0.00 C ATOM 387 O TYR A 26 -9.844 -3.358 1.435 1.00 0.00 O ATOM 388 CB TYR A 26 -8.190 -2.644 -0.868 1.00 0.00 C ATOM 389 CG TYR A 26 -7.517 -1.386 -1.396 1.00 0.00 C ATOM 390 CD1 TYR A 26 -6.930 -0.458 -0.521 1.00 0.00 C ATOM 391 CD2 TYR A 26 -7.496 -1.145 -2.779 1.00 0.00 C ATOM 392 CE1 TYR A 26 -6.327 0.704 -1.031 1.00 0.00 C ATOM 393 CE2 TYR A 26 -6.891 0.015 -3.285 1.00 0.00 C ATOM 394 CZ TYR A 26 -6.309 0.938 -2.410 1.00 0.00 C ATOM 395 OH TYR A 26 -5.715 2.080 -2.907 1.00 0.00 O ATOM 0 H TYR A 26 -8.084 -5.091 0.366 1.00 0.00 H new ATOM 0 HA TYR A 26 -6.797 -2.387 0.736 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -8.018 -3.469 -1.559 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.268 -2.489 -0.818 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.942 -0.637 0.544 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.947 -1.855 -3.456 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -5.877 1.418 -0.357 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.875 0.195 -4.350 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.379 2.607 -3.399 1.00 0.00 H new ATOM 518 N ARG A 36 -7.957 6.391 2.952 1.00 0.00 N ATOM 519 CA ARG A 36 -7.113 7.567 2.648 1.00 0.00 C ATOM 520 C ARG A 36 -5.810 7.543 3.457 1.00 0.00 C ATOM 521 O ARG A 36 -4.830 8.135 3.057 1.00 0.00 O ATOM 522 CB ARG A 36 -7.921 8.837 2.906 1.00 0.00 C ATOM 523 CG ARG A 36 -7.754 9.301 4.358 1.00 0.00 C ATOM 524 CD ARG A 36 -8.401 8.281 5.298 1.00 0.00 C ATOM 525 NE ARG A 36 -9.012 8.995 6.456 1.00 0.00 N ATOM 526 CZ ARG A 36 -9.654 8.322 7.373 1.00 0.00 C ATOM 527 NH1 ARG A 36 -9.569 7.020 7.409 1.00 0.00 N ATOM 528 NH2 ARG A 36 -10.378 8.952 8.258 1.00 0.00 N ATOM 0 HA ARG A 36 -6.822 7.543 1.598 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.595 9.625 2.227 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.975 8.652 2.697 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.696 9.411 4.596 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.215 10.280 4.493 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -9.162 7.710 4.766 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.655 7.568 5.648 1.00 0.00 H new ATOM 0 HE ARG A 36 -8.929 10.009 6.532 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.001 6.527 6.720 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -10.071 6.496 8.126 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -10.442 9.970 8.233 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.879 8.427 8.974 1.00 0.00 H new ATOM 542 N GLY A 37 -5.746 6.838 4.550 1.00 0.00 N ATOM 543 CA GLY A 37 -4.452 6.780 5.286 1.00 0.00 C ATOM 544 C GLY A 37 -3.385 6.468 4.241 1.00 0.00 C ATOM 545 O GLY A 37 -2.340 7.084 4.178 1.00 0.00 O ATOM 0 H GLY A 37 -6.516 6.309 4.960 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.244 7.727 5.784 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.477 6.012 6.059 1.00 0.00 H new ATOM 549 N ILE A 38 -3.693 5.535 3.379 1.00 0.00 N ATOM 550 CA ILE A 38 -2.776 5.177 2.275 1.00 0.00 C ATOM 551 C ILE A 38 -3.160 5.991 1.043 1.00 0.00 C ATOM 552 O ILE A 38 -2.368 6.701 0.457 1.00 0.00 O ATOM 553 CB ILE A 38 -2.927 3.699 1.914 1.00 0.00 C ATOM 554 CG1 ILE A 38 -3.420 2.873 3.106 1.00 0.00 C ATOM 555 CG2 ILE A 38 -1.581 3.169 1.460 1.00 0.00 C ATOM 556 CD1 ILE A 38 -4.653 2.079 2.679 1.00 0.00 C ATOM 0 H ILE A 38 -4.561 5.000 3.401 1.00 0.00 H new ATOM 0 HA ILE A 38 -1.752 5.379 2.589 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.667 3.612 1.118 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.636 2.197 3.447 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -3.664 3.527 3.943 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.674 2.115 1.199 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.244 3.730 0.588 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.855 3.281 2.266 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -5.013 1.486 3.520 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.435 2.767 2.358 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.391 1.416 1.854 1.00 0.00 H new ATOM 568 N VAL A 39 -4.389 5.838 0.642 1.00 0.00 N ATOM 569 CA VAL A 39 -4.912 6.531 -0.570 1.00 0.00 C ATOM 570 C VAL A 39 -4.757 8.048 -0.471 1.00 0.00 C ATOM 571 O VAL A 39 -4.620 8.726 -1.469 1.00 0.00 O ATOM 572 CB VAL A 39 -6.389 6.178 -0.741 1.00 0.00 C ATOM 573 CG1 VAL A 39 -6.990 7.072 -1.822 1.00 0.00 C ATOM 574 CG2 VAL A 39 -6.516 4.714 -1.168 1.00 0.00 C ATOM 0 H VAL A 39 -5.072 5.246 1.115 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.334 6.197 -1.431 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.916 6.329 0.201 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -8.044 6.828 -1.952 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.893 8.116 -1.526 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.462 6.911 -2.762 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.569 4.461 -1.290 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.995 4.564 -2.113 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.075 4.073 -0.405 1.00 0.00 H new ATOM 584 N GLU A 40 -4.781 8.592 0.703 1.00 0.00 N ATOM 585 CA GLU A 40 -4.637 10.071 0.823 1.00 0.00 C ATOM 586 C GLU A 40 -3.173 10.411 1.006 1.00 0.00 C ATOM 587 O GLU A 40 -2.695 11.442 0.581 1.00 0.00 O ATOM 588 CB GLU A 40 -5.416 10.607 2.023 1.00 0.00 C ATOM 589 CG GLU A 40 -6.516 11.553 1.535 1.00 0.00 C ATOM 590 CD GLU A 40 -7.159 12.252 2.734 1.00 0.00 C ATOM 591 OE1 GLU A 40 -6.545 13.165 3.260 1.00 0.00 O ATOM 592 OE2 GLU A 40 -8.252 11.862 3.106 1.00 0.00 O ATOM 0 H GLU A 40 -4.893 8.088 1.583 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.033 10.528 -0.084 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.854 9.782 2.584 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.744 11.133 2.701 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.098 12.292 0.852 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.270 10.995 0.979 1.00 0.00 H new ATOM 599 N GLN A 41 -2.464 9.550 1.658 1.00 0.00 N ATOM 600 CA GLN A 41 -1.031 9.803 1.907 1.00 0.00 C ATOM 601 C GLN A 41 -0.236 9.581 0.623 1.00 0.00 C ATOM 602 O GLN A 41 0.075 10.508 -0.094 1.00 0.00 O ATOM 603 CB GLN A 41 -0.553 8.851 3.005 1.00 0.00 C ATOM 604 CG GLN A 41 0.953 9.018 3.214 1.00 0.00 C ATOM 605 CD GLN A 41 1.206 10.029 4.334 1.00 0.00 C ATOM 606 OE1 GLN A 41 1.126 11.223 4.119 1.00 0.00 O ATOM 607 NE2 GLN A 41 1.509 9.601 5.529 1.00 0.00 N ATOM 0 H GLN A 41 -2.820 8.671 2.034 1.00 0.00 H new ATOM 0 HA GLN A 41 -0.880 10.834 2.228 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -1.084 9.057 3.934 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -0.780 7.821 2.730 1.00 0.00 H new ATOM 0 HG2 GLN A 41 1.404 8.059 3.468 1.00 0.00 H new ATOM 0 HG3 GLN A 41 1.423 9.357 2.291 1.00 0.00 H new ATOM 0 HE21 GLN A 41 1.576 8.599 5.710 1.00 0.00 H new ATOM 0 HE22 GLN A 41 1.678 10.268 6.282 1.00 0.00 H new ATOM 616 N CYS A 42 0.091 8.363 0.331 1.00 0.00 N ATOM 617 CA CYS A 42 0.864 8.070 -0.903 1.00 0.00 C ATOM 618 C CYS A 42 0.320 8.902 -2.061 1.00 0.00 C ATOM 619 O CYS A 42 1.062 9.510 -2.806 1.00 0.00 O ATOM 620 CB CYS A 42 0.718 6.587 -1.247 1.00 0.00 C ATOM 621 SG CYS A 42 1.881 5.621 -0.255 1.00 0.00 S ATOM 0 H CYS A 42 -0.144 7.548 0.897 1.00 0.00 H new ATOM 0 HA CYS A 42 1.913 8.315 -0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.303 6.257 -1.054 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.909 6.428 -2.308 1.00 0.00 H new ATOM 626 N CYS A 43 -0.974 8.908 -2.237 1.00 0.00 N ATOM 627 CA CYS A 43 -1.569 9.670 -3.369 1.00 0.00 C ATOM 628 C CYS A 43 -1.282 11.164 -3.216 1.00 0.00 C ATOM 629 O CYS A 43 -0.851 11.817 -4.145 1.00 0.00 O ATOM 630 CB CYS A 43 -3.078 9.418 -3.407 1.00 0.00 C ATOM 631 SG CYS A 43 -3.709 9.765 -5.067 1.00 0.00 S ATOM 0 H CYS A 43 -1.644 8.417 -1.645 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.123 9.333 -4.305 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.291 8.384 -3.134 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.581 10.051 -2.676 1.00 0.00 H new ATOM 636 N HIS A 44 -1.508 11.717 -2.057 1.00 0.00 N ATOM 637 CA HIS A 44 -1.232 13.168 -1.872 1.00 0.00 C ATOM 638 C HIS A 44 0.207 13.342 -1.388 1.00 0.00 C ATOM 639 O HIS A 44 1.046 13.886 -2.078 1.00 0.00 O ATOM 640 CB HIS A 44 -2.206 13.744 -0.848 1.00 0.00 C ATOM 641 CG HIS A 44 -3.606 13.361 -1.243 1.00 0.00 C ATOM 642 ND1 HIS A 44 -4.197 12.135 -1.398 1.00 0.00 N flip ATOM 643 CD2 HIS A 44 -4.554 14.317 -1.541 1.00 0.00 C flip ATOM 644 CE1 HIS A 44 -5.505 12.323 -1.792 1.00 0.00 C flip ATOM 645 NE2 HIS A 44 -5.676 13.658 -1.865 1.00 0.00 N flip ATOM 0 H HIS A 44 -1.869 11.231 -1.236 1.00 0.00 H new ATOM 0 HA HIS A 44 -1.361 13.697 -2.816 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.977 13.363 0.147 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.110 14.829 -0.804 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.419 15.388 -1.518 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.240 11.559 -1.999 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.550 14.111 -2.133 1.00 0.00 H new ATOM 653 N SER A 45 0.502 12.867 -0.211 1.00 0.00 N ATOM 654 CA SER A 45 1.887 12.980 0.317 1.00 0.00 C ATOM 655 C SER A 45 2.695 11.768 -0.165 1.00 0.00 C ATOM 656 O SER A 45 2.590 11.364 -1.306 1.00 0.00 O ATOM 657 CB SER A 45 1.844 13.009 1.845 1.00 0.00 C ATOM 658 OG SER A 45 3.103 13.440 2.343 1.00 0.00 O ATOM 0 H SER A 45 -0.161 12.403 0.410 1.00 0.00 H new ATOM 0 HA SER A 45 2.356 13.897 -0.040 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.056 13.681 2.185 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.607 12.018 2.232 1.00 0.00 H new ATOM 0 HG SER A 45 3.078 13.461 3.322 1.00 0.00 H new ATOM 664 N ILE A 46 3.492 11.175 0.684 1.00 0.00 N ATOM 665 CA ILE A 46 4.285 9.989 0.250 1.00 0.00 C ATOM 666 C ILE A 46 4.349 8.982 1.396 1.00 0.00 C ATOM 667 O ILE A 46 4.109 9.308 2.541 1.00 0.00 O ATOM 668 CB ILE A 46 5.719 10.428 -0.119 1.00 0.00 C ATOM 669 CG1 ILE A 46 5.762 11.038 -1.528 1.00 0.00 C ATOM 670 CG2 ILE A 46 6.666 9.228 -0.074 1.00 0.00 C ATOM 671 CD1 ILE A 46 5.776 12.557 -1.409 1.00 0.00 C ATOM 0 H ILE A 46 3.628 11.459 1.654 1.00 0.00 H new ATOM 0 HA ILE A 46 3.810 9.534 -0.619 1.00 0.00 H new ATOM 0 HB ILE A 46 6.033 11.179 0.606 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.648 10.694 -2.061 1.00 0.00 H new ATOM 0 HG13 ILE A 46 4.897 10.713 -2.106 1.00 0.00 H new ATOM 0 HG21 ILE A 46 7.674 9.550 -0.336 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.670 8.805 0.931 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.330 8.473 -0.785 1.00 0.00 H new ATOM 0 HD11 ILE A 46 5.807 13.000 -2.405 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.876 12.890 -0.891 1.00 0.00 H new ATOM 0 HD13 ILE A 46 6.655 12.870 -0.846 1.00 0.00 H new ATOM 683 N CYS A 47 4.687 7.758 1.094 1.00 0.00 N ATOM 684 CA CYS A 47 4.783 6.734 2.179 1.00 0.00 C ATOM 685 C CYS A 47 5.951 5.796 1.889 1.00 0.00 C ATOM 686 O CYS A 47 6.833 6.106 1.112 1.00 0.00 O ATOM 687 CB CYS A 47 3.495 5.901 2.277 1.00 0.00 C ATOM 688 SG CYS A 47 2.131 6.724 1.418 1.00 0.00 S ATOM 0 H CYS A 47 4.899 7.423 0.154 1.00 0.00 H new ATOM 0 HA CYS A 47 4.935 7.257 3.123 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.661 4.914 1.844 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.233 5.750 3.324 1.00 0.00 H new ATOM 693 N SER A 48 5.964 4.648 2.506 1.00 0.00 N ATOM 694 CA SER A 48 7.074 3.690 2.264 1.00 0.00 C ATOM 695 C SER A 48 6.585 2.262 2.495 1.00 0.00 C ATOM 696 O SER A 48 5.706 2.007 3.292 1.00 0.00 O ATOM 697 CB SER A 48 8.232 3.997 3.210 1.00 0.00 C ATOM 698 OG SER A 48 7.906 5.138 3.992 1.00 0.00 O ATOM 0 H SER A 48 5.254 4.333 3.167 1.00 0.00 H new ATOM 0 HA SER A 48 7.415 3.789 1.233 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.426 3.141 3.857 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.144 4.179 2.641 1.00 0.00 H new ATOM 0 HG SER A 48 7.474 4.852 4.824 1.00 0.00 H new ATOM 704 N LEU A 49 7.159 1.335 1.791 1.00 0.00 N ATOM 705 CA LEU A 49 6.760 -0.093 1.928 1.00 0.00 C ATOM 706 C LEU A 49 6.477 -0.438 3.383 1.00 0.00 C ATOM 707 O LEU A 49 5.601 -1.218 3.696 1.00 0.00 O ATOM 708 CB LEU A 49 7.922 -0.957 1.449 1.00 0.00 C ATOM 709 CG LEU A 49 7.822 -1.239 -0.052 1.00 0.00 C ATOM 710 CD1 LEU A 49 7.001 -0.157 -0.771 1.00 0.00 C ATOM 711 CD2 LEU A 49 9.233 -1.260 -0.631 1.00 0.00 C ATOM 0 H LEU A 49 7.902 1.506 1.113 1.00 0.00 H new ATOM 0 HA LEU A 49 5.859 -0.270 1.341 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.865 -0.455 1.665 1.00 0.00 H new ATOM 0 HB3 LEU A 49 7.929 -1.898 1.999 1.00 0.00 H new ATOM 0 HG LEU A 49 7.322 -2.197 -0.198 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.949 -0.387 -1.835 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.993 -0.129 -0.356 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.477 0.813 -0.632 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.184 -1.460 -1.701 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.709 -0.294 -0.464 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.815 -2.041 -0.142 1.00 0.00 H new ATOM 723 N TYR A 50 7.239 0.117 4.262 1.00 0.00 N ATOM 724 CA TYR A 50 7.057 -0.191 5.707 1.00 0.00 C ATOM 725 C TYR A 50 5.654 0.197 6.165 1.00 0.00 C ATOM 726 O TYR A 50 5.036 -0.491 6.952 1.00 0.00 O ATOM 727 CB TYR A 50 8.118 0.549 6.538 1.00 0.00 C ATOM 728 CG TYR A 50 7.705 1.982 6.808 1.00 0.00 C ATOM 729 CD1 TYR A 50 6.654 2.260 7.694 1.00 0.00 C ATOM 730 CD2 TYR A 50 8.392 3.033 6.186 1.00 0.00 C ATOM 731 CE1 TYR A 50 6.288 3.588 7.953 1.00 0.00 C ATOM 732 CE2 TYR A 50 8.028 4.360 6.448 1.00 0.00 C ATOM 733 CZ TYR A 50 6.975 4.637 7.330 1.00 0.00 C ATOM 734 OH TYR A 50 6.616 5.945 7.587 1.00 0.00 O ATOM 0 H TYR A 50 7.988 0.776 4.050 1.00 0.00 H new ATOM 0 HA TYR A 50 7.179 -1.264 5.855 1.00 0.00 H new ATOM 0 HB2 TYR A 50 8.271 0.028 7.483 1.00 0.00 H new ATOM 0 HB3 TYR A 50 9.071 0.536 6.009 1.00 0.00 H new ATOM 0 HD1 TYR A 50 6.127 1.451 8.177 1.00 0.00 H new ATOM 0 HD2 TYR A 50 9.202 2.820 5.504 1.00 0.00 H new ATOM 0 HE1 TYR A 50 5.477 3.802 8.633 1.00 0.00 H new ATOM 0 HE2 TYR A 50 8.559 5.170 5.970 1.00 0.00 H new ATOM 0 HH TYR A 50 7.193 6.549 7.075 1.00 0.00 H new ATOM 744 N GLN A 51 5.140 1.280 5.673 1.00 0.00 N ATOM 745 CA GLN A 51 3.772 1.698 6.088 1.00 0.00 C ATOM 746 C GLN A 51 2.765 0.837 5.341 1.00 0.00 C ATOM 747 O GLN A 51 1.634 0.669 5.756 1.00 0.00 O ATOM 748 CB GLN A 51 3.591 3.213 5.817 1.00 0.00 C ATOM 749 CG GLN A 51 2.458 3.495 4.819 1.00 0.00 C ATOM 750 CD GLN A 51 1.912 4.906 5.055 1.00 0.00 C ATOM 751 OE1 GLN A 51 2.147 5.496 6.090 1.00 0.00 O ATOM 752 NE2 GLN A 51 1.185 5.474 4.132 1.00 0.00 N ATOM 0 H GLN A 51 5.602 1.896 5.003 1.00 0.00 H new ATOM 0 HA GLN A 51 3.614 1.550 7.156 1.00 0.00 H new ATOM 0 HB2 GLN A 51 3.381 3.725 6.756 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.523 3.625 5.431 1.00 0.00 H new ATOM 0 HG2 GLN A 51 2.827 3.402 3.797 1.00 0.00 H new ATOM 0 HG3 GLN A 51 1.662 2.760 4.939 1.00 0.00 H new ATOM 0 HE21 GLN A 51 0.987 4.979 3.262 1.00 0.00 H new ATOM 0 HE22 GLN A 51 0.815 6.413 4.280 1.00 0.00 H new ATOM 761 N LEU A 52 3.184 0.250 4.269 1.00 0.00 N ATOM 762 CA LEU A 52 2.268 -0.627 3.516 1.00 0.00 C ATOM 763 C LEU A 52 2.354 -2.010 4.117 1.00 0.00 C ATOM 764 O LEU A 52 1.408 -2.771 4.112 1.00 0.00 O ATOM 765 CB LEU A 52 2.686 -0.645 2.068 1.00 0.00 C ATOM 766 CG LEU A 52 2.139 0.608 1.407 1.00 0.00 C ATOM 767 CD1 LEU A 52 0.621 0.551 1.399 1.00 0.00 C ATOM 768 CD2 LEU A 52 2.584 1.860 2.158 1.00 0.00 C ATOM 0 H LEU A 52 4.123 0.340 3.881 1.00 0.00 H new ATOM 0 HA LEU A 52 1.240 -0.269 3.572 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.772 -0.676 1.985 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.303 -1.536 1.572 1.00 0.00 H new ATOM 0 HG LEU A 52 2.523 0.655 0.388 1.00 0.00 H new ATOM 0 HD11 LEU A 52 0.226 1.449 0.925 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.293 -0.327 0.843 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.254 0.490 2.423 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.179 2.744 1.664 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.219 1.818 3.184 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.673 1.914 2.163 1.00 0.00 H new ATOM 780 N GLU A 53 3.479 -2.321 4.681 1.00 0.00 N ATOM 781 CA GLU A 53 3.614 -3.638 5.337 1.00 0.00 C ATOM 782 C GLU A 53 2.480 -3.739 6.352 1.00 0.00 C ATOM 783 O GLU A 53 2.055 -4.812 6.730 1.00 0.00 O ATOM 784 CB GLU A 53 4.970 -3.734 6.044 1.00 0.00 C ATOM 785 CG GLU A 53 4.940 -4.878 7.059 1.00 0.00 C ATOM 786 CD GLU A 53 6.322 -5.030 7.699 1.00 0.00 C ATOM 787 OE1 GLU A 53 7.083 -4.080 7.649 1.00 0.00 O ATOM 788 OE2 GLU A 53 6.595 -6.096 8.228 1.00 0.00 O ATOM 0 H GLU A 53 4.305 -1.724 4.716 1.00 0.00 H new ATOM 0 HA GLU A 53 3.561 -4.449 4.611 1.00 0.00 H new ATOM 0 HB2 GLU A 53 5.761 -3.903 5.314 1.00 0.00 H new ATOM 0 HB3 GLU A 53 5.196 -2.794 6.547 1.00 0.00 H new ATOM 0 HG2 GLU A 53 4.192 -4.678 7.826 1.00 0.00 H new ATOM 0 HG3 GLU A 53 4.651 -5.807 6.567 1.00 0.00 H new ATOM 795 N ASN A 54 1.976 -2.608 6.779 1.00 0.00 N ATOM 796 CA ASN A 54 0.851 -2.613 7.750 1.00 0.00 C ATOM 797 C ASN A 54 -0.461 -2.600 6.971 1.00 0.00 C ATOM 798 O ASN A 54 -1.494 -3.018 7.457 1.00 0.00 O ATOM 799 CB ASN A 54 0.934 -1.371 8.642 1.00 0.00 C ATOM 800 CG ASN A 54 1.535 -1.752 9.996 1.00 0.00 C ATOM 801 OD1 ASN A 54 1.256 -2.812 10.521 1.00 0.00 O ATOM 802 ND2 ASN A 54 2.352 -0.926 10.590 1.00 0.00 N ATOM 0 H ASN A 54 2.299 -1.683 6.494 1.00 0.00 H new ATOM 0 HA ASN A 54 0.904 -3.502 8.378 1.00 0.00 H new ATOM 0 HB2 ASN A 54 1.546 -0.607 8.163 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -0.059 -0.943 8.781 1.00 0.00 H new ATOM 0 HD21 ASN A 54 2.756 -1.170 11.494 1.00 0.00 H new ATOM 0 HD22 ASN A 54 2.587 -0.036 10.150 1.00 0.00 H new ATOM 809 N TYR A 55 -0.421 -2.129 5.754 1.00 0.00 N ATOM 810 CA TYR A 55 -1.649 -2.089 4.927 1.00 0.00 C ATOM 811 C TYR A 55 -1.870 -3.481 4.325 1.00 0.00 C ATOM 812 O TYR A 55 -2.812 -3.716 3.594 1.00 0.00 O ATOM 813 CB TYR A 55 -1.444 -1.061 3.812 1.00 0.00 C ATOM 814 CG TYR A 55 -1.606 0.322 4.402 1.00 0.00 C ATOM 815 CD1 TYR A 55 -2.734 0.600 5.167 1.00 0.00 C ATOM 816 CD2 TYR A 55 -0.633 1.318 4.194 1.00 0.00 C ATOM 817 CE1 TYR A 55 -2.909 1.870 5.733 1.00 0.00 C ATOM 818 CE2 TYR A 55 -0.806 2.590 4.760 1.00 0.00 C ATOM 819 CZ TYR A 55 -1.945 2.866 5.528 1.00 0.00 C ATOM 820 OH TYR A 55 -2.117 4.118 6.085 1.00 0.00 O ATOM 0 H TYR A 55 0.418 -1.769 5.299 1.00 0.00 H new ATOM 0 HA TYR A 55 -2.517 -1.810 5.524 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.453 -1.172 3.372 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.168 -1.219 3.012 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.478 -0.166 5.325 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.244 1.104 3.601 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.786 2.081 6.327 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.061 3.356 4.604 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.357 4.689 5.847 1.00 0.00 H new ATOM 830 N CYS A 56 -0.994 -4.404 4.631 1.00 0.00 N ATOM 831 CA CYS A 56 -1.119 -5.785 4.090 1.00 0.00 C ATOM 832 C CYS A 56 -1.940 -6.650 5.050 1.00 0.00 C ATOM 833 O CYS A 56 -2.603 -6.150 5.936 1.00 0.00 O ATOM 834 CB CYS A 56 0.278 -6.383 3.942 1.00 0.00 C ATOM 835 SG CYS A 56 0.800 -6.245 2.222 1.00 0.00 S ATOM 0 H CYS A 56 -0.189 -4.255 5.240 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.620 -5.754 3.122 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.981 -5.861 4.591 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.274 -7.428 4.251 1.00 0.00 H new ATOM 840 N ASN A 57 -1.892 -7.947 4.876 1.00 0.00 N ATOM 841 CA ASN A 57 -2.660 -8.860 5.770 1.00 0.00 C ATOM 842 C ASN A 57 -2.592 -8.354 7.213 1.00 0.00 C ATOM 843 O ASN A 57 -1.507 -8.003 7.646 1.00 0.00 O ATOM 844 CB ASN A 57 -2.062 -10.266 5.697 1.00 0.00 C ATOM 845 CG ASN A 57 -0.648 -10.250 6.282 1.00 0.00 C ATOM 846 OD1 ASN A 57 0.069 -9.280 6.144 1.00 0.00 O ATOM 847 ND2 ASN A 57 -0.213 -11.292 6.937 1.00 0.00 N ATOM 848 OXT ASN A 57 -3.625 -8.327 7.861 1.00 0.00 O ATOM 0 H ASN A 57 -1.350 -8.413 4.148 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.701 -8.886 5.447 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -2.687 -10.968 6.249 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -2.035 -10.608 4.662 1.00 0.00 H new ATOM 0 HD21 ASN A 57 0.728 -11.290 7.332 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -0.814 -12.108 7.054 1.00 0.00 H new