USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 446 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 12 CYS SG : rot 162:sc= -3 USER MOD Set 1.2: A 15 CYS SG : rot 139:sc= 2.22! USER MOD Set 1.3: A 36 CYS SG : rot -152:sc= 0.286 USER MOD Set 1.4: A 39 CYS SG : rot 104:sc= -0.306 USER MOD Set 2.1: A 28 CYS SG : rot 175:sc= -2.25! USER MOD Set 2.2: A 30 GLN : amide:sc= -2.48! C(o=-6.7!,f=-12!) USER MOD Set 2.3: A 56 CYS SG : rot -151:sc= 0.37 USER MOD Set 2.4: A 59 CYS SG : rot -92:sc= -2.31! USER MOD Set 3.1: A 13 MET CE :methyl 174:sc= -3.74 (180deg=-0.935) USER MOD Set 3.2: A 33 ASN : amide:sc= -4.65 K(o=-8.4,f=-23!) USER MOD Single : A 7 ASN :FLIP amide:sc= -1.07 F(o=-2.2!,f=-1.1) USER MOD Single : A 10 GLN :FLIP amide:sc= -0.0573 F(o=-2.1,f=-0.057) USER MOD Single : A 11 ASN : amide:sc= -11! C(o=-11!,f=-17!) USER MOD Single : A 17 LYS NZ :NH3+ 136:sc= -0.296 (180deg=-0.917) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 64:sc= 0.163 USER MOD Single : A 26 HIS : no HE2:sc= -6.29! C(o=-6.3!,f=-9.2!) USER MOD Single : A 27 HIS : no HE2:sc= -0.227 X(o=-0.23,f=-0.59) USER MOD Single : A 31 CYS SG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 83:sc= -5.53! USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN :FLIP amide:sc= -0.504 F(o=-1.3,f=-0.5) USER MOD Single : A 46 THR OG1 : rot 170:sc= -1.53! USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 153:sc= -0.0105 (180deg=-0.532) USER MOD Single : A 61 ASN : amide:sc= -0.0979 K(o=-0.098,f=-0.8) USER MOD Single : A 64 GLN : amide:sc= -0.18 X(o=-0.18,f=-0.056) USER MOD ----------------------------------------------------------------- ATOM 73 N ALA A 4 7.229 -4.600 -4.091 1.00 0.00 N ATOM 74 CA ALA A 4 7.345 -3.138 -4.351 1.00 0.00 C ATOM 75 C ALA A 4 7.706 -2.410 -3.056 1.00 0.00 C ATOM 76 O ALA A 4 6.961 -1.586 -2.565 1.00 0.00 O ATOM 77 CB ALA A 4 5.959 -2.714 -4.839 1.00 0.00 C ATOM 0 HA ALA A 4 8.121 -2.901 -5.079 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.960 -1.645 -5.053 1.00 0.00 H new ATOM 0 HB2 ALA A 4 5.708 -3.266 -5.745 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.220 -2.928 -4.067 1.00 0.00 H new ATOM 83 N GLU A 5 8.845 -2.715 -2.494 1.00 0.00 N ATOM 84 CA GLU A 5 9.251 -2.044 -1.223 1.00 0.00 C ATOM 85 C GLU A 5 9.957 -0.715 -1.518 1.00 0.00 C ATOM 86 O GLU A 5 10.724 -0.217 -0.718 1.00 0.00 O ATOM 87 CB GLU A 5 10.207 -3.024 -0.541 1.00 0.00 C ATOM 88 CG GLU A 5 11.454 -3.206 -1.405 1.00 0.00 C ATOM 89 CD GLU A 5 12.478 -4.058 -0.652 1.00 0.00 C ATOM 90 OE1 GLU A 5 12.357 -5.272 -0.696 1.00 0.00 O ATOM 91 OE2 GLU A 5 13.365 -3.483 -0.045 1.00 0.00 O ATOM 0 H GLU A 5 9.510 -3.397 -2.858 1.00 0.00 H new ATOM 0 HA GLU A 5 8.393 -1.808 -0.593 1.00 0.00 H new ATOM 0 HB2 GLU A 5 10.486 -2.650 0.444 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.713 -3.984 -0.390 1.00 0.00 H new ATOM 0 HG2 GLU A 5 11.189 -3.685 -2.348 1.00 0.00 H new ATOM 0 HG3 GLU A 5 11.884 -2.235 -1.651 1.00 0.00 H new ATOM 98 N ASP A 6 9.695 -0.132 -2.656 1.00 0.00 N ATOM 99 CA ASP A 6 10.336 1.171 -3.003 1.00 0.00 C ATOM 100 C ASP A 6 11.864 1.092 -2.886 1.00 0.00 C ATOM 101 O ASP A 6 12.515 2.062 -2.551 1.00 0.00 O ATOM 102 CB ASP A 6 9.775 2.171 -1.990 1.00 0.00 C ATOM 103 CG ASP A 6 9.919 3.588 -2.546 1.00 0.00 C ATOM 104 OD1 ASP A 6 11.043 4.055 -2.640 1.00 0.00 O ATOM 105 OD2 ASP A 6 8.904 4.182 -2.871 1.00 0.00 O ATOM 0 H ASP A 6 9.062 -0.503 -3.364 1.00 0.00 H new ATOM 0 HA ASP A 6 10.124 1.458 -4.033 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.726 1.952 -1.788 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.307 2.084 -1.043 1.00 0.00 H new ATOM 110 N ASN A 7 12.447 -0.040 -3.174 1.00 0.00 N ATOM 111 CA ASN A 7 13.934 -0.142 -3.090 1.00 0.00 C ATOM 112 C ASN A 7 14.555 0.366 -4.391 1.00 0.00 C ATOM 113 O ASN A 7 15.740 0.622 -4.471 1.00 0.00 O ATOM 114 CB ASN A 7 14.238 -1.628 -2.899 1.00 0.00 C ATOM 115 CG ASN A 7 15.140 -1.805 -1.676 1.00 0.00 C ATOM 116 OD1 ASN A 7 14.709 -1.430 -0.503 1.00 0.00 O flip ATOM 117 ND2 ASN A 7 16.250 -2.288 -1.790 1.00 0.00 N flip ATOM 0 H ASN A 7 11.965 -0.892 -3.461 1.00 0.00 H new ATOM 0 HA ASN A 7 14.342 0.454 -2.274 1.00 0.00 H new ATOM 0 HB2 ASN A 7 13.312 -2.187 -2.766 1.00 0.00 H new ATOM 0 HB3 ASN A 7 14.727 -2.028 -3.787 1.00 0.00 H new ATOM 0 HD21 ASN A 7 16.587 -2.581 -2.707 1.00 0.00 H new ATOM 0 HD22 ASN A 7 16.844 -2.400 -0.969 1.00 0.00 H new ATOM 124 N GLU A 8 13.757 0.513 -5.411 1.00 0.00 N ATOM 125 CA GLU A 8 14.288 1.006 -6.710 1.00 0.00 C ATOM 126 C GLU A 8 13.135 1.403 -7.633 1.00 0.00 C ATOM 127 O GLU A 8 13.238 1.313 -8.840 1.00 0.00 O ATOM 128 CB GLU A 8 15.063 -0.173 -7.300 1.00 0.00 C ATOM 129 CG GLU A 8 16.316 0.347 -8.009 1.00 0.00 C ATOM 130 CD GLU A 8 16.057 0.439 -9.515 1.00 0.00 C ATOM 131 OE1 GLU A 8 15.288 -0.364 -10.016 1.00 0.00 O ATOM 132 OE2 GLU A 8 16.634 1.314 -10.142 1.00 0.00 O ATOM 0 H GLU A 8 12.757 0.312 -5.400 1.00 0.00 H new ATOM 0 HA GLU A 8 14.919 1.886 -6.589 1.00 0.00 H new ATOM 0 HB2 GLU A 8 15.342 -0.871 -6.511 1.00 0.00 H new ATOM 0 HB3 GLU A 8 14.435 -0.721 -8.003 1.00 0.00 H new ATOM 0 HG2 GLU A 8 16.587 1.327 -7.616 1.00 0.00 H new ATOM 0 HG3 GLU A 8 17.158 -0.318 -7.815 1.00 0.00 H new ATOM 139 N VAL A 9 12.034 1.839 -7.080 1.00 0.00 N ATOM 140 CA VAL A 9 10.886 2.236 -7.946 1.00 0.00 C ATOM 141 C VAL A 9 10.287 3.562 -7.478 1.00 0.00 C ATOM 142 O VAL A 9 9.524 3.615 -6.533 1.00 0.00 O ATOM 143 CB VAL A 9 9.846 1.119 -7.815 1.00 0.00 C ATOM 144 CG1 VAL A 9 8.941 1.132 -9.052 1.00 0.00 C ATOM 145 CG2 VAL A 9 10.543 -0.243 -7.707 1.00 0.00 C ATOM 0 H VAL A 9 11.881 1.937 -6.076 1.00 0.00 H new ATOM 0 HA VAL A 9 11.206 2.372 -8.979 1.00 0.00 H new ATOM 0 HB VAL A 9 9.252 1.283 -6.916 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.197 0.340 -8.967 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.437 2.096 -9.124 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.544 0.970 -9.946 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.793 -1.029 -7.614 1.00 0.00 H new ATOM 0 HG22 VAL A 9 11.142 -0.417 -8.601 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.189 -0.252 -6.829 1.00 0.00 H new ATOM 155 N GLN A 10 10.610 4.629 -8.151 1.00 0.00 N ATOM 156 CA GLN A 10 10.045 5.953 -7.774 1.00 0.00 C ATOM 157 C GLN A 10 9.138 6.436 -8.907 1.00 0.00 C ATOM 158 O GLN A 10 9.171 7.583 -9.306 1.00 0.00 O ATOM 159 CB GLN A 10 11.257 6.872 -7.609 1.00 0.00 C ATOM 160 CG GLN A 10 12.281 6.191 -6.699 1.00 0.00 C ATOM 161 CD GLN A 10 13.491 5.758 -7.525 1.00 0.00 C ATOM 162 OE1 GLN A 10 13.508 4.568 -8.063 1.00 0.00 O flip ATOM 163 NE2 GLN A 10 14.434 6.508 -7.682 1.00 0.00 N flip ATOM 0 H GLN A 10 11.244 4.641 -8.950 1.00 0.00 H new ATOM 0 HA GLN A 10 9.449 5.926 -6.862 1.00 0.00 H new ATOM 0 HB2 GLN A 10 11.701 7.086 -8.581 1.00 0.00 H new ATOM 0 HB3 GLN A 10 10.950 7.826 -7.181 1.00 0.00 H new ATOM 0 HG2 GLN A 10 12.593 6.875 -5.909 1.00 0.00 H new ATOM 0 HG3 GLN A 10 11.831 5.326 -6.212 1.00 0.00 H new ATOM 0 HE21 GLN A 10 14.422 7.438 -7.262 1.00 0.00 H new ATOM 0 HE22 GLN A 10 15.238 6.208 -8.234 1.00 0.00 H new ATOM 172 N ASN A 11 8.343 5.545 -9.438 1.00 0.00 N ATOM 173 CA ASN A 11 7.439 5.912 -10.563 1.00 0.00 C ATOM 174 C ASN A 11 6.459 4.763 -10.833 1.00 0.00 C ATOM 175 O ASN A 11 6.859 3.629 -11.004 1.00 0.00 O ATOM 176 CB ASN A 11 8.386 6.107 -11.748 1.00 0.00 C ATOM 177 CG ASN A 11 7.596 6.439 -13.013 1.00 0.00 C ATOM 178 OD1 ASN A 11 7.395 7.592 -13.333 1.00 0.00 O ATOM 179 ND2 ASN A 11 7.144 5.471 -13.759 1.00 0.00 N ATOM 0 H ASN A 11 8.282 4.572 -9.137 1.00 0.00 H new ATOM 0 HA ASN A 11 6.838 6.799 -10.363 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.090 6.910 -11.530 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.973 5.202 -11.905 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.623 5.683 -14.610 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.312 4.501 -13.492 1.00 0.00 H new ATOM 186 N CYS A 12 5.183 5.039 -10.876 1.00 0.00 N ATOM 187 CA CYS A 12 4.200 3.953 -11.136 1.00 0.00 C ATOM 188 C CYS A 12 4.684 3.078 -12.296 1.00 0.00 C ATOM 189 O CYS A 12 5.168 3.568 -13.294 1.00 0.00 O ATOM 190 CB CYS A 12 2.910 4.687 -11.508 1.00 0.00 C ATOM 191 SG CYS A 12 1.762 3.542 -12.313 1.00 0.00 S ATOM 0 H CYS A 12 4.782 5.967 -10.743 1.00 0.00 H new ATOM 0 HA CYS A 12 4.062 3.292 -10.281 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.450 5.109 -10.614 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.134 5.520 -12.174 1.00 0.00 H new ATOM 0 HG CYS A 12 0.561 4.040 -12.285 1.00 0.00 H new ATOM 197 N MET A 13 4.551 1.789 -12.172 1.00 0.00 N ATOM 198 CA MET A 13 4.998 0.888 -13.269 1.00 0.00 C ATOM 199 C MET A 13 3.941 0.857 -14.376 1.00 0.00 C ATOM 200 O MET A 13 4.243 0.648 -15.534 1.00 0.00 O ATOM 201 CB MET A 13 5.147 -0.483 -12.617 1.00 0.00 C ATOM 202 CG MET A 13 6.621 -0.891 -12.623 1.00 0.00 C ATOM 203 SD MET A 13 7.027 -1.648 -14.215 1.00 0.00 S ATOM 204 CE MET A 13 6.176 -3.216 -13.926 1.00 0.00 C ATOM 0 H MET A 13 4.152 1.320 -11.359 1.00 0.00 H new ATOM 0 HA MET A 13 5.930 1.215 -13.730 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.770 -0.454 -11.595 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.552 -1.221 -13.155 1.00 0.00 H new ATOM 0 HG2 MET A 13 7.252 -0.019 -12.451 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.819 -1.593 -11.813 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.202 -3.817 -14.835 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.672 -3.756 -13.119 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.140 -3.022 -13.649 1.00 0.00 H new ATOM 214 N ALA A 14 2.701 1.078 -14.029 1.00 0.00 N ATOM 215 CA ALA A 14 1.624 1.076 -15.060 1.00 0.00 C ATOM 216 C ALA A 14 1.558 2.451 -15.735 1.00 0.00 C ATOM 217 O ALA A 14 2.175 2.679 -16.756 1.00 0.00 O ATOM 218 CB ALA A 14 0.337 0.787 -14.287 1.00 0.00 C ATOM 0 H ALA A 14 2.388 1.260 -13.075 1.00 0.00 H new ATOM 0 HA ALA A 14 1.793 0.340 -15.846 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.506 0.769 -14.978 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.420 -0.180 -13.790 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.178 1.566 -13.541 1.00 0.00 H new ATOM 224 N CYS A 15 0.829 3.372 -15.165 1.00 0.00 N ATOM 225 CA CYS A 15 0.742 4.732 -15.772 1.00 0.00 C ATOM 226 C CYS A 15 2.145 5.215 -16.134 1.00 0.00 C ATOM 227 O CYS A 15 2.358 5.855 -17.144 1.00 0.00 O ATOM 228 CB CYS A 15 0.138 5.617 -14.681 1.00 0.00 C ATOM 229 SG CYS A 15 -1.636 5.286 -14.549 1.00 0.00 S ATOM 0 H CYS A 15 0.291 3.243 -14.308 1.00 0.00 H new ATOM 0 HA CYS A 15 0.142 4.749 -16.682 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.627 5.421 -13.727 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.306 6.668 -14.916 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.979 5.252 -13.296 1.00 0.00 H new ATOM 235 N GLY A 16 3.103 4.898 -15.313 1.00 0.00 N ATOM 236 CA GLY A 16 4.504 5.319 -15.597 1.00 0.00 C ATOM 237 C GLY A 16 4.704 6.782 -15.191 1.00 0.00 C ATOM 238 O GLY A 16 5.524 7.480 -15.754 1.00 0.00 O ATOM 0 H GLY A 16 2.978 4.363 -14.453 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.201 4.683 -15.051 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.722 5.194 -16.658 1.00 0.00 H new ATOM 242 N LYS A 17 3.970 7.253 -14.222 1.00 0.00 N ATOM 243 CA LYS A 17 4.138 8.672 -13.796 1.00 0.00 C ATOM 244 C LYS A 17 5.202 8.781 -12.702 1.00 0.00 C ATOM 245 O LYS A 17 5.139 8.111 -11.691 1.00 0.00 O ATOM 246 CB LYS A 17 2.773 9.097 -13.259 1.00 0.00 C ATOM 247 CG LYS A 17 2.488 8.369 -11.945 1.00 0.00 C ATOM 248 CD LYS A 17 1.042 8.633 -11.518 1.00 0.00 C ATOM 249 CE LYS A 17 0.746 10.132 -11.620 1.00 0.00 C ATOM 250 NZ LYS A 17 -0.060 10.278 -12.864 1.00 0.00 N ATOM 0 H LYS A 17 3.266 6.722 -13.709 1.00 0.00 H new ATOM 0 HA LYS A 17 4.466 9.307 -14.619 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.753 10.175 -13.100 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.997 8.868 -13.989 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.653 7.298 -12.067 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.175 8.711 -11.171 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.356 8.072 -12.152 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.885 8.289 -10.496 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.196 10.487 -10.748 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.666 10.714 -11.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.859 10.920 -12.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.537 10.669 -13.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.421 9.347 -13.155 1.00 0.00 H new ATOM 264 N GLY A 18 6.178 9.626 -12.898 1.00 0.00 N ATOM 265 CA GLY A 18 7.248 9.781 -11.872 1.00 0.00 C ATOM 266 C GLY A 18 6.654 10.396 -10.606 1.00 0.00 C ATOM 267 O GLY A 18 6.422 11.586 -10.534 1.00 0.00 O ATOM 0 H GLY A 18 6.280 10.215 -13.724 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.692 8.812 -11.645 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.047 10.415 -12.257 1.00 0.00 H new ATOM 271 N PHE A 19 6.403 9.590 -9.611 1.00 0.00 N ATOM 272 CA PHE A 19 5.820 10.115 -8.343 1.00 0.00 C ATOM 273 C PHE A 19 6.432 11.474 -7.985 1.00 0.00 C ATOM 274 O PHE A 19 7.544 11.786 -8.361 1.00 0.00 O ATOM 275 CB PHE A 19 6.189 9.077 -7.283 1.00 0.00 C ATOM 276 CG PHE A 19 5.458 7.784 -7.559 1.00 0.00 C ATOM 277 CD1 PHE A 19 4.117 7.808 -7.955 1.00 0.00 C ATOM 278 CD2 PHE A 19 6.124 6.561 -7.412 1.00 0.00 C ATOM 279 CE1 PHE A 19 3.440 6.609 -8.206 1.00 0.00 C ATOM 280 CE2 PHE A 19 5.448 5.362 -7.662 1.00 0.00 C ATOM 281 CZ PHE A 19 4.105 5.385 -8.059 1.00 0.00 C ATOM 0 H PHE A 19 6.578 8.585 -9.622 1.00 0.00 H new ATOM 0 HA PHE A 19 4.743 10.266 -8.423 1.00 0.00 H new ATOM 0 HB2 PHE A 19 7.265 8.905 -7.288 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.930 9.448 -6.291 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.604 8.752 -8.067 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.159 6.543 -7.106 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.405 6.628 -8.513 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.962 4.419 -7.549 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.583 4.460 -8.252 1.00 0.00 H new ATOM 291 N SER A 20 5.710 12.277 -7.255 1.00 0.00 N ATOM 292 CA SER A 20 6.240 13.612 -6.859 1.00 0.00 C ATOM 293 C SER A 20 5.468 14.132 -5.644 1.00 0.00 C ATOM 294 O SER A 20 4.592 13.470 -5.123 1.00 0.00 O ATOM 295 CB SER A 20 6.011 14.511 -8.074 1.00 0.00 C ATOM 296 OG SER A 20 7.252 15.074 -8.481 1.00 0.00 O ATOM 0 H SER A 20 4.772 12.066 -6.914 1.00 0.00 H new ATOM 0 HA SER A 20 7.293 13.579 -6.581 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.574 13.935 -8.890 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.303 15.302 -7.828 1.00 0.00 H new ATOM 0 HG SER A 20 7.110 15.650 -9.261 1.00 0.00 H new ATOM 302 N VAL A 21 5.787 15.309 -5.182 1.00 0.00 N ATOM 303 CA VAL A 21 5.070 15.859 -3.996 1.00 0.00 C ATOM 304 C VAL A 21 3.563 15.906 -4.261 1.00 0.00 C ATOM 305 O VAL A 21 2.761 15.816 -3.353 1.00 0.00 O ATOM 306 CB VAL A 21 5.627 17.270 -3.814 1.00 0.00 C ATOM 307 CG1 VAL A 21 7.131 17.195 -3.549 1.00 0.00 C ATOM 308 CG2 VAL A 21 5.372 18.089 -5.083 1.00 0.00 C ATOM 0 H VAL A 21 6.511 15.913 -5.572 1.00 0.00 H new ATOM 0 HA VAL A 21 5.216 15.246 -3.107 1.00 0.00 H new ATOM 0 HB VAL A 21 5.133 17.748 -2.968 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.528 18.202 -3.419 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.313 16.614 -2.645 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.626 16.716 -4.394 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.770 19.095 -4.952 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.865 17.611 -5.930 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.300 18.144 -5.271 1.00 0.00 H new ATOM 318 N THR A 22 3.172 16.049 -5.496 1.00 0.00 N ATOM 319 CA THR A 22 1.717 16.105 -5.811 1.00 0.00 C ATOM 320 C THR A 22 1.167 14.699 -6.060 1.00 0.00 C ATOM 321 O THR A 22 0.096 14.349 -5.604 1.00 0.00 O ATOM 322 CB THR A 22 1.621 16.948 -7.082 1.00 0.00 C ATOM 323 OG1 THR A 22 2.866 16.917 -7.763 1.00 0.00 O ATOM 324 CG2 THR A 22 1.273 18.391 -6.711 1.00 0.00 C ATOM 0 H THR A 22 3.795 16.129 -6.300 1.00 0.00 H new ATOM 0 HA THR A 22 1.137 16.529 -4.991 1.00 0.00 H new ATOM 0 HB THR A 22 0.843 16.545 -7.731 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.057 16.001 -8.054 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.204 18.993 -7.617 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.317 18.412 -6.188 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.050 18.798 -6.063 1.00 0.00 H new ATOM 332 N VAL A 23 1.892 13.889 -6.780 1.00 0.00 N ATOM 333 CA VAL A 23 1.413 12.507 -7.059 1.00 0.00 C ATOM 334 C VAL A 23 1.710 11.597 -5.866 1.00 0.00 C ATOM 335 O VAL A 23 2.516 11.915 -5.015 1.00 0.00 O ATOM 336 CB VAL A 23 2.199 12.051 -8.288 1.00 0.00 C ATOM 337 CG1 VAL A 23 1.717 10.664 -8.719 1.00 0.00 C ATOM 338 CG2 VAL A 23 1.980 13.046 -9.430 1.00 0.00 C ATOM 0 H VAL A 23 2.797 14.125 -7.188 1.00 0.00 H new ATOM 0 HA VAL A 23 0.337 12.471 -7.230 1.00 0.00 H new ATOM 0 HB VAL A 23 3.260 12.005 -8.044 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.278 10.340 -9.595 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.873 9.955 -7.906 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.656 10.707 -8.963 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.540 12.722 -10.307 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.919 13.092 -9.674 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.325 14.033 -9.123 1.00 0.00 H new ATOM 348 N ARG A 24 1.065 10.466 -5.800 1.00 0.00 N ATOM 349 CA ARG A 24 1.309 9.534 -4.665 1.00 0.00 C ATOM 350 C ARG A 24 1.869 8.212 -5.185 1.00 0.00 C ATOM 351 O ARG A 24 1.852 7.942 -6.369 1.00 0.00 O ATOM 352 CB ARG A 24 -0.063 9.314 -4.031 1.00 0.00 C ATOM 353 CG ARG A 24 -0.507 10.591 -3.321 1.00 0.00 C ATOM 354 CD ARG A 24 -1.013 10.243 -1.918 1.00 0.00 C ATOM 355 NE ARG A 24 0.178 9.720 -1.192 1.00 0.00 N ATOM 356 CZ ARG A 24 0.036 8.783 -0.295 1.00 0.00 C ATOM 357 NH1 ARG A 24 -0.430 9.077 0.889 1.00 0.00 N ATOM 358 NH2 ARG A 24 0.364 7.553 -0.580 1.00 0.00 N ATOM 0 H ARG A 24 0.379 10.147 -6.484 1.00 0.00 H new ATOM 0 HA ARG A 24 2.030 9.932 -3.951 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.789 9.040 -4.796 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.019 8.487 -3.322 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.325 11.292 -3.256 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.294 11.083 -3.892 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.424 11.120 -1.419 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.807 9.498 -1.959 1.00 0.00 H new ATOM 0 HE ARG A 24 1.105 10.094 -1.396 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.683 10.039 1.113 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.541 8.344 1.590 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.731 7.324 -1.504 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.253 6.820 0.121 1.00 0.00 H new ATOM 372 N ARG A 25 2.365 7.384 -4.310 1.00 0.00 N ATOM 373 CA ARG A 25 2.921 6.082 -4.762 1.00 0.00 C ATOM 374 C ARG A 25 2.196 4.924 -4.071 1.00 0.00 C ATOM 375 O ARG A 25 1.929 4.957 -2.886 1.00 0.00 O ATOM 376 CB ARG A 25 4.398 6.119 -4.362 1.00 0.00 C ATOM 377 CG ARG A 25 4.969 4.698 -4.349 1.00 0.00 C ATOM 378 CD ARG A 25 6.360 4.716 -3.714 1.00 0.00 C ATOM 379 NE ARG A 25 6.109 4.958 -2.268 1.00 0.00 N ATOM 380 CZ ARG A 25 7.018 5.541 -1.538 1.00 0.00 C ATOM 381 NH1 ARG A 25 7.308 6.799 -1.740 1.00 0.00 N ATOM 382 NH2 ARG A 25 7.635 4.870 -0.605 1.00 0.00 N ATOM 0 H ARG A 25 2.409 7.553 -3.305 1.00 0.00 H new ATOM 0 HA ARG A 25 2.797 5.930 -5.834 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.958 6.739 -5.062 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.506 6.573 -3.377 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.310 4.034 -3.789 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.026 4.308 -5.365 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.881 3.772 -3.873 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.982 5.500 -4.145 1.00 0.00 H new ATOM 0 HE ARG A 25 5.226 4.668 -1.848 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.823 7.324 -2.468 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.019 7.256 -1.169 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.406 3.889 -0.446 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.346 5.327 -0.034 1.00 0.00 H new ATOM 396 N HIS A 26 1.887 3.899 -4.812 1.00 0.00 N ATOM 397 CA HIS A 26 1.187 2.718 -4.232 1.00 0.00 C ATOM 398 C HIS A 26 1.631 1.469 -4.989 1.00 0.00 C ATOM 399 O HIS A 26 2.003 1.545 -6.142 1.00 0.00 O ATOM 400 CB HIS A 26 -0.302 2.991 -4.451 1.00 0.00 C ATOM 401 CG HIS A 26 -0.643 4.362 -3.934 1.00 0.00 C ATOM 402 ND1 HIS A 26 -1.055 4.579 -2.627 1.00 0.00 N ATOM 403 CD2 HIS A 26 -0.643 5.596 -4.536 1.00 0.00 C ATOM 404 CE1 HIS A 26 -1.284 5.897 -2.488 1.00 0.00 C ATOM 405 NE2 HIS A 26 -1.048 6.563 -3.622 1.00 0.00 N ATOM 0 H HIS A 26 2.092 3.827 -5.809 1.00 0.00 H new ATOM 0 HA HIS A 26 1.406 2.561 -3.176 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.543 2.920 -5.512 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.900 2.238 -3.937 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -1.164 3.868 -1.903 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.370 5.787 -5.563 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.618 6.361 -1.571 1.00 0.00 H new ATOM 413 N HIS A 27 1.610 0.318 -4.373 1.00 0.00 N ATOM 414 CA HIS A 27 2.054 -0.892 -5.119 1.00 0.00 C ATOM 415 C HIS A 27 1.119 -2.077 -4.881 1.00 0.00 C ATOM 416 O HIS A 27 0.594 -2.271 -3.803 1.00 0.00 O ATOM 417 CB HIS A 27 3.474 -1.230 -4.634 1.00 0.00 C ATOM 418 CG HIS A 27 3.710 -0.717 -3.240 1.00 0.00 C ATOM 419 ND1 HIS A 27 2.999 -1.181 -2.146 1.00 0.00 N ATOM 420 CD2 HIS A 27 4.592 0.211 -2.749 1.00 0.00 C ATOM 421 CE1 HIS A 27 3.464 -0.537 -1.060 1.00 0.00 C ATOM 422 NE2 HIS A 27 4.435 0.324 -1.372 1.00 0.00 N ATOM 0 H HIS A 27 1.312 0.165 -3.409 1.00 0.00 H new ATOM 0 HA HIS A 27 2.039 -0.691 -6.190 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.621 -2.310 -4.657 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.206 -0.794 -5.313 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.259 -1.882 -2.161 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.301 0.770 -3.342 1.00 0.00 H new ATOM 0 HE1 HIS A 27 3.096 -0.697 -0.057 1.00 0.00 H new ATOM 430 N CYS A 28 0.922 -2.879 -5.891 1.00 0.00 N ATOM 431 CA CYS A 28 0.044 -4.069 -5.750 1.00 0.00 C ATOM 432 C CYS A 28 0.725 -5.094 -4.841 1.00 0.00 C ATOM 433 O CYS A 28 1.695 -5.726 -5.219 1.00 0.00 O ATOM 434 CB CYS A 28 -0.101 -4.606 -7.176 1.00 0.00 C ATOM 435 SG CYS A 28 -1.267 -5.987 -7.198 1.00 0.00 S ATOM 0 H CYS A 28 1.337 -2.757 -6.815 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.925 -3.843 -5.305 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.450 -3.814 -7.838 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.869 -4.932 -7.552 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.474 -6.361 -8.426 1.00 0.00 H new ATOM 441 N ARG A 29 0.238 -5.244 -3.638 1.00 0.00 N ATOM 442 CA ARG A 29 0.863 -6.207 -2.685 1.00 0.00 C ATOM 443 C ARG A 29 0.718 -7.648 -3.186 1.00 0.00 C ATOM 444 O ARG A 29 1.289 -8.565 -2.630 1.00 0.00 O ATOM 445 CB ARG A 29 0.102 -6.001 -1.373 1.00 0.00 C ATOM 446 CG ARG A 29 0.337 -4.573 -0.871 1.00 0.00 C ATOM 447 CD ARG A 29 -0.220 -4.421 0.547 1.00 0.00 C ATOM 448 NE ARG A 29 0.072 -3.007 0.921 1.00 0.00 N ATOM 449 CZ ARG A 29 -0.630 -2.038 0.405 1.00 0.00 C ATOM 450 NH1 ARG A 29 -1.901 -1.932 0.680 1.00 0.00 N ATOM 451 NH2 ARG A 29 -0.062 -1.179 -0.398 1.00 0.00 N ATOM 0 H ARG A 29 -0.569 -4.739 -3.273 1.00 0.00 H new ATOM 0 HA ARG A 29 1.934 -6.037 -2.570 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.963 -6.174 -1.526 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.438 -6.721 -0.627 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.403 -4.346 -0.879 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.145 -3.859 -1.539 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.290 -4.625 0.576 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.256 -5.119 1.236 1.00 0.00 H new ATOM 0 HE ARG A 29 0.821 -2.798 1.581 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.347 -2.608 1.300 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.449 -1.173 0.275 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.930 -1.267 -0.620 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.610 -0.420 -0.803 1.00 0.00 H new ATOM 465 N GLN A 30 -0.024 -7.860 -4.238 1.00 0.00 N ATOM 466 CA GLN A 30 -0.178 -9.246 -4.768 1.00 0.00 C ATOM 467 C GLN A 30 0.783 -9.450 -5.939 1.00 0.00 C ATOM 468 O GLN A 30 1.357 -10.506 -6.117 1.00 0.00 O ATOM 469 CB GLN A 30 -1.629 -9.339 -5.243 1.00 0.00 C ATOM 470 CG GLN A 30 -1.911 -10.758 -5.747 1.00 0.00 C ATOM 471 CD GLN A 30 -2.814 -10.694 -6.982 1.00 0.00 C ATOM 472 OE1 GLN A 30 -2.389 -10.274 -8.039 1.00 0.00 O ATOM 473 NE2 GLN A 30 -4.052 -11.099 -6.890 1.00 0.00 N ATOM 0 H GLN A 30 -0.529 -7.138 -4.752 1.00 0.00 H new ATOM 0 HA GLN A 30 0.046 -10.007 -4.021 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.307 -9.090 -4.427 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.810 -8.616 -6.039 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.975 -11.260 -5.994 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.390 -11.345 -4.963 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.409 -11.452 -6.002 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.662 -11.063 -7.706 1.00 0.00 H new ATOM 482 N CYS A 31 0.965 -8.432 -6.730 1.00 0.00 N ATOM 483 CA CYS A 31 1.894 -8.529 -7.889 1.00 0.00 C ATOM 484 C CYS A 31 3.293 -8.093 -7.457 1.00 0.00 C ATOM 485 O CYS A 31 4.288 -8.507 -8.019 1.00 0.00 O ATOM 486 CB CYS A 31 1.321 -7.561 -8.927 1.00 0.00 C ATOM 487 SG CYS A 31 1.716 -8.149 -10.593 1.00 0.00 S ATOM 0 H CYS A 31 0.506 -7.528 -6.622 1.00 0.00 H new ATOM 0 HA CYS A 31 1.979 -9.541 -8.284 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.241 -7.480 -8.806 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.734 -6.564 -8.775 1.00 0.00 H new ATOM 0 HG CYS A 31 1.226 -7.325 -11.471 1.00 0.00 H new ATOM 493 N GLY A 32 3.374 -7.248 -6.465 1.00 0.00 N ATOM 494 CA GLY A 32 4.702 -6.769 -5.996 1.00 0.00 C ATOM 495 C GLY A 32 5.189 -5.682 -6.947 1.00 0.00 C ATOM 496 O GLY A 32 6.373 -5.454 -7.097 1.00 0.00 O ATOM 0 H GLY A 32 2.574 -6.869 -5.959 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.627 -6.378 -4.981 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.414 -7.594 -5.968 1.00 0.00 H new ATOM 500 N ASN A 33 4.277 -5.015 -7.601 1.00 0.00 N ATOM 501 CA ASN A 33 4.681 -3.946 -8.556 1.00 0.00 C ATOM 502 C ASN A 33 4.399 -2.565 -7.960 1.00 0.00 C ATOM 503 O ASN A 33 4.007 -2.445 -6.819 1.00 0.00 O ATOM 504 CB ASN A 33 3.824 -4.183 -9.801 1.00 0.00 C ATOM 505 CG ASN A 33 4.704 -4.102 -11.049 1.00 0.00 C ATOM 506 OD1 ASN A 33 5.330 -3.092 -11.301 1.00 0.00 O ATOM 507 ND2 ASN A 33 4.778 -5.130 -11.851 1.00 0.00 N ATOM 0 H ASN A 33 3.272 -5.164 -7.515 1.00 0.00 H new ATOM 0 HA ASN A 33 5.747 -3.977 -8.784 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.344 -5.160 -9.744 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.029 -3.440 -9.855 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.361 -5.084 -12.687 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.253 -5.979 -11.641 1.00 0.00 H new ATOM 514 N ILE A 34 4.595 -1.523 -8.722 1.00 0.00 N ATOM 515 CA ILE A 34 4.335 -0.156 -8.193 1.00 0.00 C ATOM 516 C ILE A 34 3.292 0.549 -9.065 1.00 0.00 C ATOM 517 O ILE A 34 3.467 0.705 -10.258 1.00 0.00 O ATOM 518 CB ILE A 34 5.683 0.558 -8.263 1.00 0.00 C ATOM 519 CG1 ILE A 34 6.596 0.009 -7.158 1.00 0.00 C ATOM 520 CG2 ILE A 34 5.478 2.064 -8.071 1.00 0.00 C ATOM 521 CD1 ILE A 34 6.209 0.619 -5.809 1.00 0.00 C ATOM 0 H ILE A 34 4.924 -1.560 -9.687 1.00 0.00 H new ATOM 0 HA ILE A 34 3.941 -0.166 -7.177 1.00 0.00 H new ATOM 0 HB ILE A 34 6.143 0.386 -9.236 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.513 -1.077 -7.113 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.636 0.240 -7.386 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.441 2.572 -8.121 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.825 2.445 -8.856 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.021 2.248 -7.099 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.862 0.224 -5.030 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.315 1.703 -5.856 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.174 0.365 -5.578 1.00 0.00 H new ATOM 533 N PHE A 35 2.204 0.962 -8.479 1.00 0.00 N ATOM 534 CA PHE A 35 1.142 1.644 -9.271 1.00 0.00 C ATOM 535 C PHE A 35 0.758 2.976 -8.615 1.00 0.00 C ATOM 536 O PHE A 35 0.884 3.148 -7.420 1.00 0.00 O ATOM 537 CB PHE A 35 -0.036 0.673 -9.244 1.00 0.00 C ATOM 538 CG PHE A 35 0.356 -0.608 -9.937 1.00 0.00 C ATOM 539 CD1 PHE A 35 1.124 -0.568 -11.108 1.00 0.00 C ATOM 540 CD2 PHE A 35 -0.046 -1.837 -9.406 1.00 0.00 C ATOM 541 CE1 PHE A 35 1.489 -1.760 -11.745 1.00 0.00 C ATOM 542 CE2 PHE A 35 0.317 -3.028 -10.043 1.00 0.00 C ATOM 543 CZ PHE A 35 1.085 -2.990 -11.212 1.00 0.00 C ATOM 0 H PHE A 35 2.003 0.857 -7.484 1.00 0.00 H new ATOM 0 HA PHE A 35 1.463 1.878 -10.286 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.329 0.468 -8.214 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.900 1.118 -9.739 1.00 0.00 H new ATOM 0 HD1 PHE A 35 1.434 0.381 -11.519 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.638 -1.867 -8.503 1.00 0.00 H new ATOM 0 HE1 PHE A 35 2.082 -1.731 -12.647 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.005 -3.977 -9.633 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.366 -3.910 -11.703 1.00 0.00 H new ATOM 553 N CYS A 36 0.284 3.919 -9.387 1.00 0.00 N ATOM 554 CA CYS A 36 -0.110 5.232 -8.799 1.00 0.00 C ATOM 555 C CYS A 36 -1.494 5.118 -8.151 1.00 0.00 C ATOM 556 O CYS A 36 -2.177 4.125 -8.301 1.00 0.00 O ATOM 557 CB CYS A 36 -0.141 6.205 -9.979 1.00 0.00 C ATOM 558 SG CYS A 36 -1.313 5.614 -11.226 1.00 0.00 S ATOM 0 H CYS A 36 0.153 3.837 -10.395 1.00 0.00 H new ATOM 0 HA CYS A 36 0.579 5.565 -8.023 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.430 7.198 -9.636 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.854 6.295 -10.415 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.948 6.038 -12.400 1.00 0.00 H new ATOM 564 N ALA A 37 -1.913 6.122 -7.428 1.00 0.00 N ATOM 565 CA ALA A 37 -3.251 6.058 -6.769 1.00 0.00 C ATOM 566 C ALA A 37 -4.334 5.676 -7.783 1.00 0.00 C ATOM 567 O ALA A 37 -5.405 5.229 -7.422 1.00 0.00 O ATOM 568 CB ALA A 37 -3.497 7.468 -6.235 1.00 0.00 C ATOM 0 H ALA A 37 -1.389 6.982 -7.265 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.281 5.307 -5.979 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.465 7.504 -5.735 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.712 7.731 -5.526 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.490 8.177 -7.063 1.00 0.00 H new ATOM 574 N GLU A 38 -4.066 5.848 -9.048 1.00 0.00 N ATOM 575 CA GLU A 38 -5.085 5.496 -10.078 1.00 0.00 C ATOM 576 C GLU A 38 -5.019 4.002 -10.398 1.00 0.00 C ATOM 577 O GLU A 38 -6.030 3.341 -10.542 1.00 0.00 O ATOM 578 CB GLU A 38 -4.705 6.319 -11.310 1.00 0.00 C ATOM 579 CG GLU A 38 -5.862 6.304 -12.309 1.00 0.00 C ATOM 580 CD GLU A 38 -7.087 6.973 -11.683 1.00 0.00 C ATOM 581 OE1 GLU A 38 -6.906 7.729 -10.742 1.00 0.00 O ATOM 582 OE2 GLU A 38 -8.183 6.719 -12.153 1.00 0.00 O ATOM 0 H GLU A 38 -3.188 6.216 -9.413 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.100 5.707 -9.741 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.475 7.344 -11.019 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.807 5.909 -11.771 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.575 6.827 -13.221 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.099 5.278 -12.591 1.00 0.00 H new ATOM 589 N CYS A 39 -3.837 3.465 -10.515 1.00 0.00 N ATOM 590 CA CYS A 39 -3.703 2.018 -10.829 1.00 0.00 C ATOM 591 C CYS A 39 -3.866 1.182 -9.554 1.00 0.00 C ATOM 592 O CYS A 39 -4.448 0.116 -9.572 1.00 0.00 O ATOM 593 CB CYS A 39 -2.297 1.872 -11.409 1.00 0.00 C ATOM 594 SG CYS A 39 -2.339 2.258 -13.177 1.00 0.00 S ATOM 0 H CYS A 39 -2.956 3.968 -10.406 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.464 1.668 -11.526 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.607 2.541 -10.895 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.931 0.857 -11.255 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.839 3.442 -13.375 1.00 0.00 H new ATOM 600 N SER A 40 -3.360 1.660 -8.449 1.00 0.00 N ATOM 601 CA SER A 40 -3.496 0.892 -7.176 1.00 0.00 C ATOM 602 C SER A 40 -4.779 1.298 -6.444 1.00 0.00 C ATOM 603 O SER A 40 -4.901 1.131 -5.246 1.00 0.00 O ATOM 604 CB SER A 40 -2.268 1.271 -6.346 1.00 0.00 C ATOM 605 OG SER A 40 -1.329 1.949 -7.170 1.00 0.00 O ATOM 0 H SER A 40 -2.860 2.546 -8.372 1.00 0.00 H new ATOM 0 HA SER A 40 -3.555 -0.182 -7.351 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.562 1.908 -5.512 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.814 0.377 -5.919 1.00 0.00 H new ATOM 0 HG SER A 40 -1.575 2.895 -7.236 1.00 0.00 H new ATOM 611 N ALA A 41 -5.738 1.837 -7.151 1.00 0.00 N ATOM 612 CA ALA A 41 -7.009 2.257 -6.488 1.00 0.00 C ATOM 613 C ALA A 41 -7.951 1.059 -6.313 1.00 0.00 C ATOM 614 O ALA A 41 -9.116 1.216 -6.005 1.00 0.00 O ATOM 615 CB ALA A 41 -7.629 3.292 -7.429 1.00 0.00 C ATOM 0 H ALA A 41 -5.697 2.004 -8.156 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.831 2.663 -5.492 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.569 3.649 -7.009 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.944 4.131 -7.549 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.816 2.834 -8.400 1.00 0.00 H new ATOM 621 N LYS A 42 -7.457 -0.135 -6.500 1.00 0.00 N ATOM 622 CA LYS A 42 -8.330 -1.335 -6.335 1.00 0.00 C ATOM 623 C LYS A 42 -7.807 -2.211 -5.194 1.00 0.00 C ATOM 624 O LYS A 42 -6.650 -2.147 -4.830 1.00 0.00 O ATOM 625 CB LYS A 42 -8.246 -2.081 -7.669 1.00 0.00 C ATOM 626 CG LYS A 42 -9.374 -1.610 -8.591 1.00 0.00 C ATOM 627 CD LYS A 42 -10.610 -2.486 -8.375 1.00 0.00 C ATOM 628 CE LYS A 42 -11.855 -1.742 -8.861 1.00 0.00 C ATOM 629 NZ LYS A 42 -12.095 -2.255 -10.238 1.00 0.00 N ATOM 0 H LYS A 42 -6.490 -0.332 -6.759 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.357 -1.067 -6.087 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.279 -1.900 -8.138 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.323 -3.155 -7.502 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -9.614 -0.567 -8.386 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -9.054 -1.664 -9.632 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.501 -3.426 -8.916 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.712 -2.736 -7.319 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.709 -1.936 -8.213 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.695 -0.664 -8.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.935 -1.791 -10.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.268 -2.050 -10.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -12.251 -3.283 -10.203 1.00 0.00 H new ATOM 643 N ASN A 43 -8.650 -3.026 -4.624 1.00 0.00 N ATOM 644 CA ASN A 43 -8.200 -3.903 -3.503 1.00 0.00 C ATOM 645 C ASN A 43 -9.274 -4.947 -3.188 1.00 0.00 C ATOM 646 O ASN A 43 -10.408 -4.619 -2.899 1.00 0.00 O ATOM 647 CB ASN A 43 -7.990 -2.966 -2.306 1.00 0.00 C ATOM 648 CG ASN A 43 -9.053 -1.863 -2.308 1.00 0.00 C ATOM 649 OD1 ASN A 43 -8.784 -0.718 -2.878 1.00 0.00 O flip ATOM 650 ND2 ASN A 43 -10.137 -2.045 -1.790 1.00 0.00 N flip ATOM 0 H ASN A 43 -9.631 -3.124 -4.885 1.00 0.00 H new ATOM 0 HA ASN A 43 -7.288 -4.446 -3.750 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -8.045 -3.533 -1.377 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -6.995 -2.523 -2.351 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -10.346 -2.939 -1.345 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -10.838 -1.304 -1.800 1.00 0.00 H new ATOM 657 N ALA A 44 -8.928 -6.204 -3.245 1.00 0.00 N ATOM 658 CA ALA A 44 -9.931 -7.268 -2.951 1.00 0.00 C ATOM 659 C ALA A 44 -9.357 -8.274 -1.949 1.00 0.00 C ATOM 660 O ALA A 44 -8.160 -8.473 -1.871 1.00 0.00 O ATOM 661 CB ALA A 44 -10.192 -7.944 -4.298 1.00 0.00 C ATOM 0 H ALA A 44 -7.995 -6.541 -3.482 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.844 -6.867 -2.510 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.922 -8.743 -4.169 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -10.578 -7.210 -5.005 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -9.261 -8.362 -4.682 1.00 0.00 H new ATOM 667 N LEU A 45 -10.199 -8.910 -1.182 1.00 0.00 N ATOM 668 CA LEU A 45 -9.698 -9.902 -0.188 1.00 0.00 C ATOM 669 C LEU A 45 -9.461 -11.252 -0.866 1.00 0.00 C ATOM 670 O LEU A 45 -9.938 -11.505 -1.954 1.00 0.00 O ATOM 671 CB LEU A 45 -10.806 -10.014 0.859 1.00 0.00 C ATOM 672 CG LEU A 45 -12.120 -10.373 0.172 1.00 0.00 C ATOM 673 CD1 LEU A 45 -12.572 -11.757 0.636 1.00 0.00 C ATOM 674 CD2 LEU A 45 -13.182 -9.334 0.541 1.00 0.00 C ATOM 0 H LEU A 45 -11.211 -8.786 -1.200 1.00 0.00 H new ATOM 0 HA LEU A 45 -8.750 -9.598 0.257 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.549 -10.775 1.596 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -10.910 -9.071 1.396 1.00 0.00 H new ATOM 0 HG LEU A 45 -11.981 -10.382 -0.909 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -13.511 -12.016 0.147 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -11.812 -12.494 0.376 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -12.716 -11.749 1.716 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -14.123 -9.586 0.052 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -13.325 -9.327 1.622 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -12.856 -8.347 0.212 1.00 0.00 H new ATOM 686 N THR A 46 -8.722 -12.119 -0.231 1.00 0.00 N ATOM 687 CA THR A 46 -8.449 -13.456 -0.844 1.00 0.00 C ATOM 688 C THR A 46 -8.895 -14.574 0.100 1.00 0.00 C ATOM 689 O THR A 46 -9.139 -14.343 1.268 1.00 0.00 O ATOM 690 CB THR A 46 -6.926 -13.528 -1.066 1.00 0.00 C ATOM 691 OG1 THR A 46 -6.472 -14.842 -0.775 1.00 0.00 O ATOM 692 CG2 THR A 46 -6.193 -12.535 -0.157 1.00 0.00 C ATOM 0 H THR A 46 -8.295 -11.964 0.682 1.00 0.00 H new ATOM 0 HA THR A 46 -8.994 -13.579 -1.780 1.00 0.00 H new ATOM 0 HB THR A 46 -6.716 -13.274 -2.105 1.00 0.00 H new ATOM 0 HG1 THR A 46 -5.541 -14.938 -1.066 1.00 0.00 H new ATOM 0 HG21 THR A 46 -5.120 -12.605 -0.333 1.00 0.00 H new ATOM 0 HG22 THR A 46 -6.531 -11.522 -0.377 1.00 0.00 H new ATOM 0 HG23 THR A 46 -6.406 -12.770 0.886 1.00 0.00 H new ATOM 700 N PRO A 47 -8.978 -15.758 -0.444 1.00 0.00 N ATOM 701 CA PRO A 47 -9.391 -16.939 0.355 1.00 0.00 C ATOM 702 C PRO A 47 -8.300 -17.297 1.369 1.00 0.00 C ATOM 703 O PRO A 47 -8.500 -18.104 2.256 1.00 0.00 O ATOM 704 CB PRO A 47 -9.556 -18.041 -0.690 1.00 0.00 C ATOM 705 CG PRO A 47 -8.685 -17.616 -1.829 1.00 0.00 C ATOM 706 CD PRO A 47 -8.698 -16.111 -1.841 1.00 0.00 C ATOM 0 HA PRO A 47 -10.301 -16.775 0.933 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -9.249 -19.010 -0.296 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -10.596 -18.139 -1.002 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -7.670 -17.994 -1.703 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.059 -18.014 -2.772 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -7.743 -15.704 -2.174 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -9.462 -15.722 -2.514 1.00 0.00 H new ATOM 714 N SER A 48 -7.150 -16.692 1.247 1.00 0.00 N ATOM 715 CA SER A 48 -6.045 -16.982 2.203 1.00 0.00 C ATOM 716 C SER A 48 -6.351 -16.339 3.557 1.00 0.00 C ATOM 717 O SER A 48 -6.311 -16.981 4.588 1.00 0.00 O ATOM 718 CB SER A 48 -4.805 -16.348 1.572 1.00 0.00 C ATOM 719 OG SER A 48 -3.812 -16.158 2.572 1.00 0.00 O ATOM 0 H SER A 48 -6.928 -16.007 0.524 1.00 0.00 H new ATOM 0 HA SER A 48 -5.909 -18.049 2.379 1.00 0.00 H new ATOM 0 HB2 SER A 48 -4.420 -16.988 0.778 1.00 0.00 H new ATOM 0 HB3 SER A 48 -5.064 -15.393 1.115 1.00 0.00 H new ATOM 0 HG SER A 48 -3.016 -15.753 2.169 1.00 0.00 H new ATOM 725 N SER A 49 -6.662 -15.071 3.558 1.00 0.00 N ATOM 726 CA SER A 49 -6.978 -14.377 4.838 1.00 0.00 C ATOM 727 C SER A 49 -8.419 -13.861 4.810 1.00 0.00 C ATOM 728 O SER A 49 -9.081 -13.898 3.792 1.00 0.00 O ATOM 729 CB SER A 49 -5.993 -13.211 4.907 1.00 0.00 C ATOM 730 OG SER A 49 -5.685 -12.934 6.267 1.00 0.00 O ATOM 0 H SER A 49 -6.711 -14.485 2.725 1.00 0.00 H new ATOM 0 HA SER A 49 -6.890 -15.036 5.702 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.083 -13.456 4.359 1.00 0.00 H new ATOM 0 HB3 SER A 49 -6.423 -12.329 4.433 1.00 0.00 H new ATOM 0 HG SER A 49 -5.052 -12.187 6.314 1.00 0.00 H new ATOM 736 N LYS A 50 -8.910 -13.379 5.918 1.00 0.00 N ATOM 737 CA LYS A 50 -10.308 -12.861 5.949 1.00 0.00 C ATOM 738 C LYS A 50 -10.311 -11.336 5.811 1.00 0.00 C ATOM 739 O LYS A 50 -10.991 -10.641 6.539 1.00 0.00 O ATOM 740 CB LYS A 50 -10.853 -13.273 7.319 1.00 0.00 C ATOM 741 CG LYS A 50 -10.081 -12.538 8.417 1.00 0.00 C ATOM 742 CD LYS A 50 -11.043 -11.658 9.219 1.00 0.00 C ATOM 743 CE LYS A 50 -11.049 -12.104 10.684 1.00 0.00 C ATOM 744 NZ LYS A 50 -12.159 -11.337 11.313 1.00 0.00 N ATOM 0 H LYS A 50 -8.405 -13.321 6.802 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.912 -13.256 5.132 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.915 -13.037 7.386 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -10.757 -14.351 7.451 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -9.594 -13.256 9.076 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -9.294 -11.926 7.975 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.741 -10.613 9.148 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -12.048 -11.728 8.803 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -11.213 -13.178 10.769 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -10.096 -11.888 11.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -12.227 -11.588 12.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -11.972 -10.318 11.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -13.054 -11.568 10.837 1.00 0.00 H new ATOM 758 N LYS A 51 -9.553 -10.806 4.888 1.00 0.00 N ATOM 759 CA LYS A 51 -9.521 -9.325 4.724 1.00 0.00 C ATOM 760 C LYS A 51 -9.228 -8.939 3.270 1.00 0.00 C ATOM 761 O LYS A 51 -8.770 -9.749 2.481 1.00 0.00 O ATOM 762 CB LYS A 51 -8.394 -8.853 5.644 1.00 0.00 C ATOM 763 CG LYS A 51 -8.995 -8.165 6.870 1.00 0.00 C ATOM 764 CD LYS A 51 -7.879 -7.528 7.699 1.00 0.00 C ATOM 765 CE LYS A 51 -8.238 -6.071 8.005 1.00 0.00 C ATOM 766 NZ LYS A 51 -9.457 -6.146 8.856 1.00 0.00 N ATOM 0 H LYS A 51 -8.959 -11.330 4.246 1.00 0.00 H new ATOM 0 HA LYS A 51 -10.478 -8.868 4.974 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.782 -9.701 5.952 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.739 -8.164 5.111 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.710 -7.404 6.558 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.543 -8.889 7.474 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.740 -8.082 8.627 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.936 -7.575 7.155 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -7.424 -5.565 8.524 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.429 -5.511 7.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -9.507 -5.305 9.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.301 -6.185 8.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.416 -7.001 9.447 1.00 0.00 H new ATOM 780 N PRO A 52 -9.508 -7.696 2.972 1.00 0.00 N ATOM 781 CA PRO A 52 -9.283 -7.159 1.611 1.00 0.00 C ATOM 782 C PRO A 52 -7.803 -6.829 1.397 1.00 0.00 C ATOM 783 O PRO A 52 -7.196 -6.119 2.175 1.00 0.00 O ATOM 784 CB PRO A 52 -10.124 -5.887 1.586 1.00 0.00 C ATOM 785 CG PRO A 52 -10.247 -5.463 3.016 1.00 0.00 C ATOM 786 CD PRO A 52 -10.064 -6.688 3.879 1.00 0.00 C ATOM 0 HA PRO A 52 -9.553 -7.865 0.826 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.646 -5.112 0.986 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -11.104 -6.072 1.146 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -9.496 -4.711 3.257 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -11.222 -5.010 3.198 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -9.390 -6.489 4.713 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -11.011 -7.018 4.306 1.00 0.00 H new ATOM 794 N VAL A 53 -7.221 -7.329 0.341 1.00 0.00 N ATOM 795 CA VAL A 53 -5.784 -7.035 0.072 1.00 0.00 C ATOM 796 C VAL A 53 -5.672 -5.878 -0.925 1.00 0.00 C ATOM 797 O VAL A 53 -6.623 -5.536 -1.596 1.00 0.00 O ATOM 798 CB VAL A 53 -5.219 -8.319 -0.534 1.00 0.00 C ATOM 799 CG1 VAL A 53 -3.853 -8.031 -1.158 1.00 0.00 C ATOM 800 CG2 VAL A 53 -5.064 -9.376 0.563 1.00 0.00 C ATOM 0 H VAL A 53 -7.678 -7.928 -0.347 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.243 -6.742 0.972 1.00 0.00 H new ATOM 0 HB VAL A 53 -5.899 -8.687 -1.302 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -3.450 -8.947 -1.590 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -3.961 -7.278 -1.939 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -3.173 -7.662 -0.390 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.661 -10.292 0.131 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.384 -9.007 1.331 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.037 -9.583 1.009 1.00 0.00 H new ATOM 810 N ARG A 54 -4.520 -5.273 -1.030 1.00 0.00 N ATOM 811 CA ARG A 54 -4.366 -4.139 -1.989 1.00 0.00 C ATOM 812 C ARG A 54 -3.822 -4.645 -3.325 1.00 0.00 C ATOM 813 O ARG A 54 -2.751 -5.214 -3.394 1.00 0.00 O ATOM 814 CB ARG A 54 -3.367 -3.187 -1.335 1.00 0.00 C ATOM 815 CG ARG A 54 -3.913 -1.760 -1.405 1.00 0.00 C ATOM 816 CD ARG A 54 -2.847 -0.839 -2.000 1.00 0.00 C ATOM 817 NE ARG A 54 -2.989 0.444 -1.257 1.00 0.00 N ATOM 818 CZ ARG A 54 -4.087 1.142 -1.365 1.00 0.00 C ATOM 819 NH1 ARG A 54 -4.934 0.883 -2.324 1.00 0.00 N ATOM 820 NH2 ARG A 54 -4.335 2.102 -0.517 1.00 0.00 N ATOM 0 H ARG A 54 -3.683 -5.512 -0.498 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.318 -3.649 -2.195 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -3.198 -3.474 -0.297 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.404 -3.246 -1.842 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.815 -1.733 -2.016 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.192 -1.416 -0.409 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -1.849 -1.259 -1.876 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -3.002 -0.695 -3.069 1.00 0.00 H new ATOM 0 HE ARG A 54 -2.229 0.777 -0.664 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -4.738 0.135 -2.989 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -5.792 1.429 -2.408 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -3.671 2.307 0.230 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -5.193 2.648 -0.601 1.00 0.00 H new ATOM 834 N VAL A 55 -4.549 -4.439 -4.389 1.00 0.00 N ATOM 835 CA VAL A 55 -4.066 -4.906 -5.720 1.00 0.00 C ATOM 836 C VAL A 55 -4.555 -3.967 -6.826 1.00 0.00 C ATOM 837 O VAL A 55 -5.513 -3.238 -6.658 1.00 0.00 O ATOM 838 CB VAL A 55 -4.668 -6.301 -5.899 1.00 0.00 C ATOM 839 CG1 VAL A 55 -4.002 -7.274 -4.925 1.00 0.00 C ATOM 840 CG2 VAL A 55 -6.172 -6.249 -5.617 1.00 0.00 C ATOM 0 H VAL A 55 -5.454 -3.969 -4.395 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.978 -4.921 -5.776 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.501 -6.639 -6.922 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -4.431 -8.268 -5.053 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.931 -7.313 -5.125 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.168 -6.936 -3.902 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.601 -7.243 -5.745 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.339 -5.910 -4.594 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.649 -5.557 -6.311 1.00 0.00 H new ATOM 850 N CYS A 56 -3.898 -3.975 -7.955 1.00 0.00 N ATOM 851 CA CYS A 56 -4.319 -3.081 -9.072 1.00 0.00 C ATOM 852 C CYS A 56 -5.498 -3.693 -9.836 1.00 0.00 C ATOM 853 O CYS A 56 -5.862 -4.834 -9.633 1.00 0.00 O ATOM 854 CB CYS A 56 -3.089 -2.966 -9.975 1.00 0.00 C ATOM 855 SG CYS A 56 -2.556 -4.617 -10.499 1.00 0.00 S ATOM 0 H CYS A 56 -3.088 -4.562 -8.152 1.00 0.00 H new ATOM 0 HA CYS A 56 -4.653 -2.107 -8.714 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.323 -2.355 -10.847 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.281 -2.465 -9.442 1.00 0.00 H new ATOM 0 HG CYS A 56 -1.274 -4.610 -10.717 1.00 0.00 H new ATOM 861 N ASP A 57 -6.099 -2.934 -10.713 1.00 0.00 N ATOM 862 CA ASP A 57 -7.259 -3.457 -11.493 1.00 0.00 C ATOM 863 C ASP A 57 -6.971 -4.871 -12.006 1.00 0.00 C ATOM 864 O ASP A 57 -7.757 -5.779 -11.825 1.00 0.00 O ATOM 865 CB ASP A 57 -7.413 -2.486 -12.666 1.00 0.00 C ATOM 866 CG ASP A 57 -7.654 -1.071 -12.135 1.00 0.00 C ATOM 867 OD1 ASP A 57 -8.688 -0.857 -11.522 1.00 0.00 O ATOM 868 OD2 ASP A 57 -6.803 -0.224 -12.352 1.00 0.00 O ATOM 0 H ASP A 57 -5.836 -1.971 -10.924 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.163 -3.521 -10.888 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.517 -2.505 -13.286 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -8.245 -2.794 -13.299 1.00 0.00 H new ATOM 873 N ALA A 58 -5.855 -5.060 -12.652 1.00 0.00 N ATOM 874 CA ALA A 58 -5.517 -6.411 -13.186 1.00 0.00 C ATOM 875 C ALA A 58 -5.572 -7.456 -12.069 1.00 0.00 C ATOM 876 O ALA A 58 -6.295 -8.429 -12.152 1.00 0.00 O ATOM 877 CB ALA A 58 -4.093 -6.274 -13.724 1.00 0.00 C ATOM 0 H ALA A 58 -5.160 -4.336 -12.834 1.00 0.00 H new ATOM 0 HA ALA A 58 -6.217 -6.738 -13.955 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -3.767 -7.229 -14.137 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -4.071 -5.514 -14.505 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.425 -5.981 -12.914 1.00 0.00 H new ATOM 883 N CYS A 59 -4.812 -7.267 -11.028 1.00 0.00 N ATOM 884 CA CYS A 59 -4.821 -8.254 -9.910 1.00 0.00 C ATOM 885 C CYS A 59 -6.221 -8.356 -9.300 1.00 0.00 C ATOM 886 O CYS A 59 -6.730 -9.435 -9.072 1.00 0.00 O ATOM 887 CB CYS A 59 -3.828 -7.703 -8.887 1.00 0.00 C ATOM 888 SG CYS A 59 -2.140 -7.959 -9.488 1.00 0.00 S ATOM 0 H CYS A 59 -4.185 -6.473 -10.901 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.550 -9.256 -10.244 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.010 -6.641 -8.723 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.964 -8.202 -7.927 1.00 0.00 H new ATOM 0 HG CYS A 59 -1.685 -9.089 -9.035 1.00 0.00 H new ATOM 894 N PHE A 60 -6.849 -7.245 -9.034 1.00 0.00 N ATOM 895 CA PHE A 60 -8.216 -7.292 -8.441 1.00 0.00 C ATOM 896 C PHE A 60 -9.068 -8.342 -9.159 1.00 0.00 C ATOM 897 O PHE A 60 -9.709 -9.165 -8.537 1.00 0.00 O ATOM 898 CB PHE A 60 -8.793 -5.894 -8.659 1.00 0.00 C ATOM 899 CG PHE A 60 -10.139 -5.801 -7.984 1.00 0.00 C ATOM 900 CD1 PHE A 60 -11.247 -6.450 -8.541 1.00 0.00 C ATOM 901 CD2 PHE A 60 -10.279 -5.067 -6.800 1.00 0.00 C ATOM 902 CE1 PHE A 60 -12.495 -6.366 -7.915 1.00 0.00 C ATOM 903 CE2 PHE A 60 -11.528 -4.984 -6.173 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.636 -5.633 -6.730 1.00 0.00 C ATOM 0 H PHE A 60 -6.478 -6.310 -9.200 1.00 0.00 H new ATOM 0 HA PHE A 60 -8.198 -7.564 -7.386 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -8.117 -5.141 -8.253 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -8.893 -5.691 -9.725 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -11.138 -7.016 -9.454 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.424 -4.565 -6.371 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -13.350 -6.866 -8.345 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -11.637 -4.419 -5.259 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.599 -5.569 -6.246 1.00 0.00 H new ATOM 914 N ASN A 61 -9.074 -8.320 -10.464 1.00 0.00 N ATOM 915 CA ASN A 61 -9.879 -9.317 -11.224 1.00 0.00 C ATOM 916 C ASN A 61 -9.210 -10.695 -11.136 1.00 0.00 C ATOM 917 O ASN A 61 -9.857 -11.715 -11.228 1.00 0.00 O ATOM 918 CB ASN A 61 -9.920 -8.771 -12.666 1.00 0.00 C ATOM 919 CG ASN A 61 -9.274 -9.754 -13.655 1.00 0.00 C ATOM 920 OD1 ASN A 61 -9.817 -10.807 -13.923 1.00 0.00 O ATOM 921 ND2 ASN A 61 -8.132 -9.452 -14.207 1.00 0.00 N ATOM 0 H ASN A 61 -8.556 -7.654 -11.037 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.888 -9.450 -10.834 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -10.954 -8.586 -12.957 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -9.400 -7.814 -12.709 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -7.696 -10.100 -14.863 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -7.675 -8.568 -13.983 1.00 0.00 H new ATOM 928 N ASP A 62 -7.920 -10.729 -10.953 1.00 0.00 N ATOM 929 CA ASP A 62 -7.224 -12.043 -10.853 1.00 0.00 C ATOM 930 C ASP A 62 -7.556 -12.703 -9.513 1.00 0.00 C ATOM 931 O ASP A 62 -7.337 -13.883 -9.318 1.00 0.00 O ATOM 932 CB ASP A 62 -5.734 -11.713 -10.936 1.00 0.00 C ATOM 933 CG ASP A 62 -5.332 -11.533 -12.402 1.00 0.00 C ATOM 934 OD1 ASP A 62 -5.583 -12.439 -13.180 1.00 0.00 O ATOM 935 OD2 ASP A 62 -4.780 -10.494 -12.721 1.00 0.00 O ATOM 0 H ASP A 62 -7.319 -9.909 -10.869 1.00 0.00 H new ATOM 0 HA ASP A 62 -7.527 -12.736 -11.638 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.520 -10.803 -10.375 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.148 -12.512 -10.483 1.00 0.00 H new ATOM 940 N LEU A 63 -8.088 -11.949 -8.590 1.00 0.00 N ATOM 941 CA LEU A 63 -8.442 -12.526 -7.261 1.00 0.00 C ATOM 942 C LEU A 63 -9.850 -13.119 -7.303 1.00 0.00 C ATOM 943 O LEU A 63 -10.102 -14.183 -6.773 1.00 0.00 O ATOM 944 CB LEU A 63 -8.396 -11.347 -6.291 1.00 0.00 C ATOM 945 CG LEU A 63 -6.949 -11.082 -5.871 1.00 0.00 C ATOM 946 CD1 LEU A 63 -6.676 -9.577 -5.922 1.00 0.00 C ATOM 947 CD2 LEU A 63 -6.730 -11.595 -4.445 1.00 0.00 C ATOM 0 H LEU A 63 -8.293 -10.956 -8.699 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.763 -13.326 -6.967 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -8.817 -10.459 -6.763 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -9.006 -11.561 -5.414 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.270 -11.599 -6.549 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -5.646 -9.384 -5.623 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.834 -9.213 -6.937 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.354 -9.061 -5.242 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.699 -11.407 -4.145 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.406 -11.078 -3.764 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -6.928 -12.666 -4.409 1.00 0.00 H new ATOM 959 N GLN A 64 -10.771 -12.441 -7.931 1.00 0.00 N ATOM 960 CA GLN A 64 -12.160 -12.975 -8.002 1.00 0.00 C ATOM 961 C GLN A 64 -12.572 -13.180 -9.461 1.00 0.00 C ATOM 962 O GLN A 64 -13.720 -13.434 -9.764 1.00 0.00 O ATOM 963 CB GLN A 64 -13.036 -11.914 -7.334 1.00 0.00 C ATOM 964 CG GLN A 64 -13.154 -10.696 -8.250 1.00 0.00 C ATOM 965 CD GLN A 64 -14.605 -10.548 -8.713 1.00 0.00 C ATOM 966 OE1 GLN A 64 -14.868 -10.409 -9.891 1.00 0.00 O ATOM 967 NE2 GLN A 64 -15.563 -10.572 -7.829 1.00 0.00 N ATOM 0 H GLN A 64 -10.623 -11.545 -8.396 1.00 0.00 H new ATOM 0 HA GLN A 64 -12.255 -13.942 -7.508 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -14.025 -12.323 -7.126 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -12.604 -11.621 -6.377 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -12.836 -9.797 -7.722 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -12.495 -10.809 -9.111 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -15.342 -10.689 -6.840 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -16.534 -10.474 -8.126 1.00 0.00 H new ATOM 976 N GLY A 65 -11.639 -13.070 -10.365 1.00 0.00 N ATOM 977 CA GLY A 65 -11.968 -13.258 -11.809 1.00 0.00 C ATOM 978 C GLY A 65 -11.993 -14.751 -12.139 1.00 0.00 C ATOM 979 O GLY A 65 -11.403 -15.513 -11.390 1.00 0.00 O ATOM 980 OXT GLY A 65 -12.600 -15.108 -13.136 1.00 0.00 O ATOM 0 H GLY A 65 -10.661 -12.858 -10.168 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -12.936 -12.809 -12.033 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -11.230 -12.750 -12.430 1.00 0.00 H new