USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 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 1 ASN : amide:sc= -0.129 K(o=-0.13,f=-0.84) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -154:sc= 0.0515 (180deg=0.00178) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.07 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00636 USER MOD Single : A 25 ASN : amide:sc= -0.122 X(o=-0.12,f=-0.0059) USER MOD Single : A 26 SER OG : rot 61:sc= 0.514 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.0531 X(o=-0.053,f=0) USER MOD Single : A 34 GLN : amide:sc= -0.117 X(o=-0.12,f=-0.0099) USER MOD Single : A 35 LYS NZ :NH3+ -111:sc= -2.31! (180deg=-5.74!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -0.588 K(o=-0.59,f=-1.8!) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.399 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.183 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 3.744 -10.856 -10.330 1.00 0.00 N ATOM 2 CA ASN A 1 2.493 -10.071 -10.166 1.00 0.00 C ATOM 3 C ASN A 1 1.553 -10.736 -9.165 1.00 0.00 C ATOM 4 O ASN A 1 1.473 -11.962 -9.094 1.00 0.00 O ATOM 5 CB ASN A 1 1.813 -9.946 -11.532 1.00 0.00 C ATOM 6 CG ASN A 1 1.704 -8.506 -11.993 1.00 0.00 C ATOM 7 OD1 ASN A 1 1.539 -7.594 -11.183 1.00 0.00 O ATOM 8 ND2 ASN A 1 1.793 -8.295 -13.301 1.00 0.00 N ATOM 0 H1 ASN A 1 4.365 -10.381 -11.016 1.00 0.00 H new ATOM 0 H2 ASN A 1 4.231 -10.928 -9.414 1.00 0.00 H new ATOM 0 H3 ASN A 1 3.513 -11.810 -10.675 1.00 0.00 H new ATOM 0 HA ASN A 1 2.738 -9.082 -9.778 1.00 0.00 H new ATOM 0 HB2 ASN A 1 2.376 -10.519 -12.269 1.00 0.00 H new ATOM 0 HB3 ASN A 1 0.817 -10.385 -11.480 1.00 0.00 H new ATOM 0 HD21 ASN A 1 1.725 -7.347 -13.670 1.00 0.00 H new ATOM 0 HD22 ASN A 1 1.930 -9.081 -13.936 1.00 0.00 H new ATOM 17 N GLU A 2 0.842 -9.918 -8.395 1.00 0.00 N ATOM 18 CA GLU A 2 -0.093 -10.426 -7.399 1.00 0.00 C ATOM 19 C GLU A 2 0.629 -11.268 -6.352 1.00 0.00 C ATOM 20 O GLU A 2 1.052 -12.391 -6.626 1.00 0.00 O ATOM 21 CB GLU A 2 -1.186 -11.259 -8.072 1.00 0.00 C ATOM 22 CG GLU A 2 -2.460 -11.370 -7.250 1.00 0.00 C ATOM 23 CD GLU A 2 -3.710 -11.141 -8.075 1.00 0.00 C ATOM 24 OE1 GLU A 2 -4.092 -12.052 -8.840 1.00 0.00 O ATOM 25 OE2 GLU A 2 -4.308 -10.050 -7.959 1.00 0.00 O ATOM 0 H GLU A 2 0.896 -8.901 -8.442 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.551 -9.572 -6.900 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -1.425 -10.816 -9.039 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.801 -12.260 -8.266 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -2.507 -12.358 -6.793 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -2.428 -10.644 -6.438 1.00 0.00 H new ATOM 32 N LYS A 3 0.769 -10.716 -5.151 1.00 0.00 N ATOM 33 CA LYS A 3 1.439 -11.415 -4.060 1.00 0.00 C ATOM 34 C LYS A 3 0.443 -12.239 -3.250 1.00 0.00 C ATOM 35 O LYS A 3 0.565 -13.460 -3.153 1.00 0.00 O ATOM 36 CB LYS A 3 2.154 -10.413 -3.150 1.00 0.00 C ATOM 37 CG LYS A 3 3.580 -10.811 -2.809 1.00 0.00 C ATOM 38 CD LYS A 3 4.151 -9.942 -1.699 1.00 0.00 C ATOM 39 CE LYS A 3 5.000 -8.810 -2.257 1.00 0.00 C ATOM 40 NZ LYS A 3 6.327 -8.730 -1.585 1.00 0.00 N ATOM 0 H LYS A 3 0.427 -9.786 -4.908 1.00 0.00 H new ATOM 0 HA LYS A 3 2.176 -12.093 -4.491 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.164 -9.437 -3.635 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.585 -10.304 -2.226 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.604 -11.857 -2.502 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.205 -10.725 -3.698 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.337 -9.528 -1.104 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.755 -10.555 -1.030 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.143 -8.957 -3.328 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.472 -7.865 -2.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.687 -7.756 -1.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.228 -9.004 -0.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.994 -9.374 -2.056 1.00 0.00 H new ATOM 54 N SER A 4 -0.543 -11.561 -2.673 1.00 0.00 N ATOM 55 CA SER A 4 -1.565 -12.226 -1.872 1.00 0.00 C ATOM 56 C SER A 4 -2.917 -11.543 -2.048 1.00 0.00 C ATOM 57 O SER A 4 -3.933 -12.200 -2.272 1.00 0.00 O ATOM 58 CB SER A 4 -1.166 -12.223 -0.395 1.00 0.00 C ATOM 59 OG SER A 4 -2.125 -12.905 0.394 1.00 0.00 O ATOM 0 H SER A 4 -0.657 -10.550 -2.745 1.00 0.00 H new ATOM 0 HA SER A 4 -1.650 -13.257 -2.215 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.191 -12.696 -0.278 1.00 0.00 H new ATOM 0 HB3 SER A 4 -1.066 -11.196 -0.044 1.00 0.00 H new ATOM 0 HG SER A 4 -1.846 -12.890 1.333 1.00 0.00 H new ATOM 65 N GLY A 5 -2.918 -10.217 -1.949 1.00 0.00 N ATOM 66 CA GLY A 5 -4.145 -9.460 -2.103 1.00 0.00 C ATOM 67 C GLY A 5 -4.079 -8.492 -3.265 1.00 0.00 C ATOM 68 O GLY A 5 -3.636 -8.850 -4.356 1.00 0.00 O ATOM 0 H GLY A 5 -2.088 -9.653 -1.764 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.978 -10.148 -2.252 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.347 -8.909 -1.185 1.00 0.00 H new ATOM 72 N SER A 6 -4.520 -7.263 -3.030 1.00 0.00 N ATOM 73 CA SER A 6 -4.509 -6.238 -4.062 1.00 0.00 C ATOM 74 C SER A 6 -4.338 -4.853 -3.445 1.00 0.00 C ATOM 75 O SER A 6 -3.975 -4.720 -2.276 1.00 0.00 O ATOM 76 CB SER A 6 -5.802 -6.296 -4.880 1.00 0.00 C ATOM 77 OG SER A 6 -6.473 -7.529 -4.690 1.00 0.00 O ATOM 0 H SER A 6 -4.890 -6.953 -2.132 1.00 0.00 H new ATOM 0 HA SER A 6 -3.664 -6.427 -4.724 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.456 -5.474 -4.590 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.573 -6.163 -5.937 1.00 0.00 H new ATOM 0 HG SER A 6 -7.296 -7.539 -5.222 1.00 0.00 H new ATOM 83 N CYS A 7 -4.602 -3.827 -4.245 1.00 0.00 N ATOM 84 CA CYS A 7 -4.481 -2.445 -3.794 1.00 0.00 C ATOM 85 C CYS A 7 -5.765 -1.979 -3.108 1.00 0.00 C ATOM 86 O CYS A 7 -6.866 -2.264 -3.580 1.00 0.00 O ATOM 87 CB CYS A 7 -4.162 -1.535 -4.984 1.00 0.00 C ATOM 88 SG CYS A 7 -4.094 0.240 -4.577 1.00 0.00 S ATOM 0 H CYS A 7 -4.903 -3.927 -5.215 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.669 -2.390 -3.069 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.204 -1.835 -5.409 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.915 -1.690 -5.756 1.00 0.00 H new ATOM 93 N PRO A 8 -5.643 -1.252 -1.982 1.00 0.00 N ATOM 94 CA PRO A 8 -6.797 -0.750 -1.238 1.00 0.00 C ATOM 95 C PRO A 8 -7.342 0.551 -1.818 1.00 0.00 C ATOM 96 O PRO A 8 -6.979 1.639 -1.374 1.00 0.00 O ATOM 97 CB PRO A 8 -6.221 -0.515 0.154 1.00 0.00 C ATOM 98 CG PRO A 8 -4.799 -0.137 -0.090 1.00 0.00 C ATOM 99 CD PRO A 8 -4.369 -0.863 -1.342 1.00 0.00 C ATOM 0 HA PRO A 8 -7.640 -1.441 -1.263 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.758 0.276 0.677 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.294 -1.411 0.770 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.701 0.941 -0.214 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.172 -0.419 0.756 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.775 -0.221 -1.992 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.757 -1.734 -1.109 1.00 0.00 H new ATOM 107 N ASP A 9 -8.217 0.431 -2.812 1.00 0.00 N ATOM 108 CA ASP A 9 -8.811 1.600 -3.451 1.00 0.00 C ATOM 109 C ASP A 9 -9.668 2.383 -2.461 1.00 0.00 C ATOM 110 O ASP A 9 -10.752 1.941 -2.079 1.00 0.00 O ATOM 111 CB ASP A 9 -9.656 1.175 -4.653 1.00 0.00 C ATOM 112 CG ASP A 9 -9.785 2.277 -5.687 1.00 0.00 C ATOM 113 OD1 ASP A 9 -8.903 2.372 -6.566 1.00 0.00 O ATOM 114 OD2 ASP A 9 -10.768 3.045 -5.616 1.00 0.00 O ATOM 0 H ASP A 9 -8.530 -0.462 -3.192 1.00 0.00 H new ATOM 0 HA ASP A 9 -8.004 2.246 -3.795 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.208 0.296 -5.116 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -10.649 0.883 -4.311 1.00 0.00 H new ATOM 119 N MET A 10 -9.176 3.548 -2.052 1.00 0.00 N ATOM 120 CA MET A 10 -9.897 4.391 -1.106 1.00 0.00 C ATOM 121 C MET A 10 -9.407 5.835 -1.178 1.00 0.00 C ATOM 122 O MET A 10 -10.206 6.771 -1.213 1.00 0.00 O ATOM 123 CB MET A 10 -9.734 3.853 0.317 1.00 0.00 C ATOM 124 CG MET A 10 -11.001 3.229 0.880 1.00 0.00 C ATOM 125 SD MET A 10 -12.157 4.457 1.516 1.00 0.00 S ATOM 126 CE MET A 10 -12.313 3.926 3.218 1.00 0.00 C ATOM 0 H MET A 10 -8.282 3.929 -2.361 1.00 0.00 H new ATOM 0 HA MET A 10 -10.953 4.373 -1.374 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.937 3.109 0.326 1.00 0.00 H new ATOM 0 HB3 MET A 10 -9.418 4.666 0.970 1.00 0.00 H new ATOM 0 HG2 MET A 10 -11.490 2.644 0.101 1.00 0.00 H new ATOM 0 HG3 MET A 10 -10.736 2.537 1.679 1.00 0.00 H new ATOM 0 HE1 MET A 10 -12.999 4.590 3.745 1.00 0.00 H new ATOM 0 HE2 MET A 10 -12.700 2.907 3.247 1.00 0.00 H new ATOM 0 HE3 MET A 10 -11.336 3.957 3.700 1.00 0.00 H new ATOM 136 N SER A 11 -8.090 6.007 -1.200 1.00 0.00 N ATOM 137 CA SER A 11 -7.494 7.337 -1.267 1.00 0.00 C ATOM 138 C SER A 11 -7.895 8.175 -0.055 1.00 0.00 C ATOM 139 O SER A 11 -7.953 9.402 -0.130 1.00 0.00 O ATOM 140 CB SER A 11 -7.918 8.046 -2.554 1.00 0.00 C ATOM 141 OG SER A 11 -7.268 7.485 -3.682 1.00 0.00 O ATOM 0 H SER A 11 -7.415 5.243 -1.172 1.00 0.00 H new ATOM 0 HA SER A 11 -6.410 7.222 -1.265 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.998 7.969 -2.677 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.680 9.107 -2.484 1.00 0.00 H new ATOM 0 HG SER A 11 -7.557 7.954 -4.493 1.00 0.00 H new ATOM 147 N MET A 12 -8.172 7.504 1.058 1.00 0.00 N ATOM 148 CA MET A 12 -8.569 8.186 2.284 1.00 0.00 C ATOM 149 C MET A 12 -7.380 8.900 2.928 1.00 0.00 C ATOM 150 O MET A 12 -7.400 10.120 3.099 1.00 0.00 O ATOM 151 CB MET A 12 -9.181 7.189 3.272 1.00 0.00 C ATOM 152 CG MET A 12 -10.581 7.568 3.728 1.00 0.00 C ATOM 153 SD MET A 12 -10.887 7.152 5.455 1.00 0.00 S ATOM 154 CE MET A 12 -12.547 7.789 5.669 1.00 0.00 C ATOM 0 H MET A 12 -8.129 6.488 1.136 1.00 0.00 H new ATOM 0 HA MET A 12 -9.317 8.936 2.025 1.00 0.00 H new ATOM 0 HB2 MET A 12 -9.213 6.203 2.808 1.00 0.00 H new ATOM 0 HB3 MET A 12 -8.532 7.110 4.144 1.00 0.00 H new ATOM 0 HG2 MET A 12 -10.728 8.639 3.585 1.00 0.00 H new ATOM 0 HG3 MET A 12 -11.313 7.059 3.101 1.00 0.00 H new ATOM 0 HE1 MET A 12 -12.878 7.606 6.691 1.00 0.00 H new ATOM 0 HE2 MET A 12 -12.554 8.861 5.472 1.00 0.00 H new ATOM 0 HE3 MET A 12 -13.221 7.288 4.974 1.00 0.00 H new ATOM 164 N PRO A 13 -6.325 8.150 3.296 1.00 0.00 N ATOM 165 CA PRO A 13 -5.132 8.725 3.926 1.00 0.00 C ATOM 166 C PRO A 13 -4.335 9.603 2.965 1.00 0.00 C ATOM 167 O PRO A 13 -3.889 9.145 1.914 1.00 0.00 O ATOM 168 CB PRO A 13 -4.313 7.497 4.333 1.00 0.00 C ATOM 169 CG PRO A 13 -4.763 6.417 3.413 1.00 0.00 C ATOM 170 CD PRO A 13 -6.215 6.688 3.134 1.00 0.00 C ATOM 0 HA PRO A 13 -5.388 9.377 4.761 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.244 7.683 4.231 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.492 7.230 5.374 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.181 6.422 2.491 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.630 5.436 3.869 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.497 6.372 2.130 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.864 6.156 3.830 1.00 0.00 H new ATOM 178 N ILE A 14 -4.161 10.867 3.337 1.00 0.00 N ATOM 179 CA ILE A 14 -3.418 11.813 2.513 1.00 0.00 C ATOM 180 C ILE A 14 -2.332 12.512 3.329 1.00 0.00 C ATOM 181 O ILE A 14 -2.624 13.410 4.118 1.00 0.00 O ATOM 182 CB ILE A 14 -4.350 12.878 1.901 1.00 0.00 C ATOM 183 CG1 ILE A 14 -5.540 12.212 1.207 1.00 0.00 C ATOM 184 CG2 ILE A 14 -3.582 13.755 0.923 1.00 0.00 C ATOM 185 CD1 ILE A 14 -6.852 12.931 1.437 1.00 0.00 C ATOM 0 H ILE A 14 -4.525 11.260 4.205 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.956 11.241 1.708 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.731 13.509 2.704 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.345 12.162 0.136 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.630 11.186 1.562 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.253 14.502 0.499 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.767 14.255 1.446 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.175 13.137 0.122 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.652 12.404 0.916 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.070 12.958 2.505 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.780 13.950 1.056 1.00 0.00 H new ATOM 197 N PRO A 15 -1.059 12.110 3.155 1.00 0.00 N ATOM 198 CA PRO A 15 0.064 12.709 3.886 1.00 0.00 C ATOM 199 C PRO A 15 0.302 14.165 3.494 1.00 0.00 C ATOM 200 O PRO A 15 0.736 14.450 2.377 1.00 0.00 O ATOM 201 CB PRO A 15 1.261 11.845 3.480 1.00 0.00 C ATOM 202 CG PRO A 15 0.874 11.243 2.174 1.00 0.00 C ATOM 203 CD PRO A 15 -0.613 11.044 2.236 1.00 0.00 C ATOM 0 HA PRO A 15 -0.118 12.729 4.961 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.167 12.444 3.386 1.00 0.00 H new ATOM 0 HB3 PRO A 15 1.464 11.076 4.225 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.146 11.898 1.346 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.388 10.296 2.013 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.073 11.141 1.253 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.871 10.054 2.612 1.00 0.00 H new ATOM 211 N PRO A 16 0.023 15.112 4.408 1.00 0.00 N ATOM 212 CA PRO A 16 0.211 16.543 4.145 1.00 0.00 C ATOM 213 C PRO A 16 1.681 16.946 4.164 1.00 0.00 C ATOM 214 O PRO A 16 2.080 17.908 3.508 1.00 0.00 O ATOM 215 CB PRO A 16 -0.539 17.212 5.296 1.00 0.00 C ATOM 216 CG PRO A 16 -0.468 16.227 6.411 1.00 0.00 C ATOM 217 CD PRO A 16 -0.499 14.866 5.768 1.00 0.00 C ATOM 0 HA PRO A 16 -0.150 16.829 3.157 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.077 18.159 5.573 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.572 17.429 5.024 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.444 16.362 6.993 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.306 16.353 7.097 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.119 14.152 6.312 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.509 14.458 5.742 1.00 0.00 H new ATOM 225 N LEU A 17 2.485 16.204 4.920 1.00 0.00 N ATOM 226 CA LEU A 17 3.912 16.483 5.026 1.00 0.00 C ATOM 227 C LEU A 17 4.578 16.467 3.653 1.00 0.00 C ATOM 228 O LEU A 17 4.090 15.824 2.724 1.00 0.00 O ATOM 229 CB LEU A 17 4.584 15.459 5.943 1.00 0.00 C ATOM 230 CG LEU A 17 5.911 15.910 6.556 1.00 0.00 C ATOM 231 CD1 LEU A 17 5.666 16.899 7.685 1.00 0.00 C ATOM 232 CD2 LEU A 17 6.700 14.710 7.057 1.00 0.00 C ATOM 0 H LEU A 17 2.171 15.404 5.469 1.00 0.00 H new ATOM 0 HA LEU A 17 4.030 17.479 5.453 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.895 15.209 6.750 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.756 14.544 5.376 1.00 0.00 H new ATOM 0 HG LEU A 17 6.497 16.409 5.784 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.620 17.210 8.110 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.140 17.771 7.297 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.061 16.426 8.459 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.641 15.049 7.490 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.120 14.184 7.815 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.905 14.036 6.225 1.00 0.00 H new ATOM 244 N GLY A 18 5.693 17.179 3.534 1.00 0.00 N ATOM 245 CA GLY A 18 6.406 17.231 2.272 1.00 0.00 C ATOM 246 C GLY A 18 7.015 15.897 1.900 1.00 0.00 C ATOM 247 O GLY A 18 8.185 15.637 2.179 1.00 0.00 O ATOM 0 H GLY A 18 6.115 17.720 4.288 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.723 17.548 1.484 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.193 17.983 2.333 1.00 0.00 H new ATOM 251 N ILE A 19 6.215 15.055 1.268 1.00 0.00 N ATOM 252 CA ILE A 19 6.666 13.733 0.850 1.00 0.00 C ATOM 253 C ILE A 19 6.217 13.424 -0.574 1.00 0.00 C ATOM 254 O ILE A 19 5.085 12.995 -0.798 1.00 0.00 O ATOM 255 CB ILE A 19 6.138 12.635 1.793 1.00 0.00 C ATOM 256 CG1 ILE A 19 6.403 13.013 3.251 1.00 0.00 C ATOM 257 CG2 ILE A 19 6.781 11.296 1.461 1.00 0.00 C ATOM 258 CD1 ILE A 19 5.832 12.024 4.245 1.00 0.00 C ATOM 0 H ILE A 19 5.245 15.262 1.031 1.00 0.00 H new ATOM 0 HA ILE A 19 7.755 13.743 0.890 1.00 0.00 H new ATOM 0 HB ILE A 19 5.061 12.543 1.652 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.479 13.093 3.407 1.00 0.00 H new ATOM 0 HG13 ILE A 19 5.978 13.998 3.446 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.398 10.531 2.136 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.545 11.024 0.432 1.00 0.00 H new ATOM 0 HG23 ILE A 19 7.862 11.373 1.577 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.058 12.355 5.259 1.00 0.00 H new ATOM 0 HD12 ILE A 19 4.752 11.961 4.116 1.00 0.00 H new ATOM 0 HD13 ILE A 19 6.275 11.042 4.077 1.00 0.00 H new ATOM 270 N CYS A 20 7.110 13.645 -1.532 1.00 0.00 N ATOM 271 CA CYS A 20 6.807 13.390 -2.935 1.00 0.00 C ATOM 272 C CYS A 20 7.957 12.647 -3.612 1.00 0.00 C ATOM 273 O CYS A 20 8.697 13.222 -4.410 1.00 0.00 O ATOM 274 CB CYS A 20 6.527 14.704 -3.666 1.00 0.00 C ATOM 275 SG CYS A 20 5.201 14.594 -4.911 1.00 0.00 S ATOM 0 H CYS A 20 8.051 14.001 -1.362 1.00 0.00 H new ATOM 0 HA CYS A 20 5.917 12.763 -2.982 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.260 15.466 -2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.442 15.038 -4.154 1.00 0.00 H new ATOM 280 N LYS A 21 8.103 11.366 -3.285 1.00 0.00 N ATOM 281 CA LYS A 21 9.164 10.548 -3.860 1.00 0.00 C ATOM 282 C LYS A 21 8.807 9.065 -3.801 1.00 0.00 C ATOM 283 O LYS A 21 8.656 8.494 -2.721 1.00 0.00 O ATOM 284 CB LYS A 21 10.481 10.798 -3.122 1.00 0.00 C ATOM 285 CG LYS A 21 11.679 10.935 -4.048 1.00 0.00 C ATOM 286 CD LYS A 21 12.319 9.586 -4.335 1.00 0.00 C ATOM 287 CE LYS A 21 13.100 9.608 -5.639 1.00 0.00 C ATOM 288 NZ LYS A 21 13.055 8.292 -6.336 1.00 0.00 N ATOM 0 H LYS A 21 7.500 10.873 -2.626 1.00 0.00 H new ATOM 0 HA LYS A 21 9.279 10.830 -4.906 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.387 11.705 -2.525 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.661 9.977 -2.428 1.00 0.00 H new ATOM 0 HG2 LYS A 21 11.365 11.397 -4.984 1.00 0.00 H new ATOM 0 HG3 LYS A 21 12.415 11.599 -3.596 1.00 0.00 H new ATOM 0 HD2 LYS A 21 12.985 9.316 -3.515 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.547 8.819 -4.385 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.693 10.379 -6.293 1.00 0.00 H new ATOM 0 HE3 LYS A 21 14.137 9.876 -5.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 13.599 8.349 -7.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 13.467 7.560 -5.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 12.068 8.047 -6.552 1.00 0.00 H new ATOM 302 N THR A 22 8.676 8.447 -4.971 1.00 0.00 N ATOM 303 CA THR A 22 8.341 7.029 -5.056 1.00 0.00 C ATOM 304 C THR A 22 9.379 6.180 -4.327 1.00 0.00 C ATOM 305 O THR A 22 10.300 6.708 -3.706 1.00 0.00 O ATOM 306 CB THR A 22 8.243 6.595 -6.519 1.00 0.00 C ATOM 307 OG1 THR A 22 7.952 5.213 -6.616 1.00 0.00 O ATOM 308 CG2 THR A 22 9.510 6.854 -7.306 1.00 0.00 C ATOM 0 H THR A 22 8.797 8.906 -5.874 1.00 0.00 H new ATOM 0 HA THR A 22 7.375 6.879 -4.575 1.00 0.00 H new ATOM 0 HB THR A 22 7.440 7.197 -6.944 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.892 4.957 -7.560 1.00 0.00 H new ATOM 0 HG21 THR A 22 9.373 6.523 -8.335 1.00 0.00 H new ATOM 0 HG22 THR A 22 9.734 7.921 -7.294 1.00 0.00 H new ATOM 0 HG23 THR A 22 10.337 6.305 -6.856 1.00 0.00 H new ATOM 316 N LEU A 23 9.224 4.861 -4.408 1.00 0.00 N ATOM 317 CA LEU A 23 10.151 3.943 -3.754 1.00 0.00 C ATOM 318 C LEU A 23 10.058 2.545 -4.360 1.00 0.00 C ATOM 319 O LEU A 23 11.076 1.917 -4.651 1.00 0.00 O ATOM 320 CB LEU A 23 9.869 3.879 -2.251 1.00 0.00 C ATOM 321 CG LEU A 23 8.396 4.017 -1.858 1.00 0.00 C ATOM 322 CD1 LEU A 23 8.034 3.018 -0.769 1.00 0.00 C ATOM 323 CD2 LEU A 23 8.097 5.436 -1.401 1.00 0.00 C ATOM 0 H LEU A 23 8.468 4.405 -4.919 1.00 0.00 H new ATOM 0 HA LEU A 23 11.162 4.320 -3.911 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.243 2.930 -1.867 1.00 0.00 H new ATOM 0 HB3 LEU A 23 10.436 4.668 -1.757 1.00 0.00 H new ATOM 0 HG LEU A 23 7.786 3.802 -2.736 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.983 3.133 -0.504 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.208 2.005 -1.132 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.651 3.199 0.111 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.045 5.516 -1.126 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.717 5.679 -0.538 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.314 6.132 -2.211 1.00 0.00 H new ATOM 335 N CYS A 24 8.833 2.062 -4.545 1.00 0.00 N ATOM 336 CA CYS A 24 8.614 0.736 -5.113 1.00 0.00 C ATOM 337 C CYS A 24 8.160 0.830 -6.565 1.00 0.00 C ATOM 338 O CYS A 24 7.709 1.882 -7.020 1.00 0.00 O ATOM 339 CB CYS A 24 7.575 -0.031 -4.294 1.00 0.00 C ATOM 340 SG CYS A 24 5.958 0.802 -4.181 1.00 0.00 S ATOM 0 H CYS A 24 7.979 2.568 -4.310 1.00 0.00 H new ATOM 0 HA CYS A 24 9.562 0.199 -5.081 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.434 -1.017 -4.737 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.963 -0.186 -3.287 1.00 0.00 H new ATOM 345 N ASN A 25 8.281 -0.279 -7.287 1.00 0.00 N ATOM 346 CA ASN A 25 7.882 -0.330 -8.689 1.00 0.00 C ATOM 347 C ASN A 25 6.695 -1.273 -8.891 1.00 0.00 C ATOM 348 O ASN A 25 6.054 -1.256 -9.942 1.00 0.00 O ATOM 349 CB ASN A 25 9.058 -0.781 -9.556 1.00 0.00 C ATOM 350 CG ASN A 25 9.108 -0.055 -10.885 1.00 0.00 C ATOM 351 OD1 ASN A 25 9.057 -0.675 -11.947 1.00 0.00 O ATOM 352 ND2 ASN A 25 9.207 1.268 -10.834 1.00 0.00 N ATOM 0 H ASN A 25 8.653 -1.156 -6.923 1.00 0.00 H new ATOM 0 HA ASN A 25 7.577 0.673 -8.989 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.990 -0.610 -9.017 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.984 -1.854 -9.734 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.244 1.810 -11.697 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.246 1.742 -9.932 1.00 0.00 H new ATOM 359 N SER A 26 6.406 -2.093 -7.883 1.00 0.00 N ATOM 360 CA SER A 26 5.302 -3.035 -7.953 1.00 0.00 C ATOM 361 C SER A 26 5.222 -3.877 -6.687 1.00 0.00 C ATOM 362 O SER A 26 6.003 -3.695 -5.749 1.00 0.00 O ATOM 363 CB SER A 26 5.450 -3.944 -9.176 1.00 0.00 C ATOM 364 OG SER A 26 4.541 -3.577 -10.199 1.00 0.00 O ATOM 0 H SER A 26 6.926 -2.120 -7.006 1.00 0.00 H new ATOM 0 HA SER A 26 4.379 -2.463 -8.046 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.471 -3.886 -9.554 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.276 -4.980 -8.886 1.00 0.00 H new ATOM 0 HG SER A 26 4.722 -2.657 -10.483 1.00 0.00 H new ATOM 370 N ASP A 27 4.272 -4.802 -6.671 1.00 0.00 N ATOM 371 CA ASP A 27 4.075 -5.686 -5.527 1.00 0.00 C ATOM 372 C ASP A 27 5.386 -6.351 -5.121 1.00 0.00 C ATOM 373 O ASP A 27 5.790 -6.291 -3.959 1.00 0.00 O ATOM 374 CB ASP A 27 3.029 -6.748 -5.855 1.00 0.00 C ATOM 375 CG ASP A 27 2.229 -7.170 -4.639 1.00 0.00 C ATOM 376 OD1 ASP A 27 2.826 -7.292 -3.549 1.00 0.00 O ATOM 377 OD2 ASP A 27 1.006 -7.378 -4.776 1.00 0.00 O ATOM 0 H ASP A 27 3.622 -4.961 -7.441 1.00 0.00 H new ATOM 0 HA ASP A 27 3.721 -5.085 -4.689 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.351 -6.362 -6.616 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.523 -7.621 -6.281 1.00 0.00 H new ATOM 382 N SER A 28 6.049 -6.976 -6.086 1.00 0.00 N ATOM 383 CA SER A 28 7.319 -7.643 -5.830 1.00 0.00 C ATOM 384 C SER A 28 8.389 -6.634 -5.421 1.00 0.00 C ATOM 385 O SER A 28 9.408 -6.999 -4.835 1.00 0.00 O ATOM 386 CB SER A 28 7.774 -8.413 -7.070 1.00 0.00 C ATOM 387 OG SER A 28 7.818 -7.569 -8.208 1.00 0.00 O ATOM 0 H SER A 28 5.728 -7.035 -7.053 1.00 0.00 H new ATOM 0 HA SER A 28 7.174 -8.345 -5.009 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.760 -8.842 -6.894 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.093 -9.244 -7.256 1.00 0.00 H new ATOM 0 HG SER A 28 8.113 -8.085 -8.987 1.00 0.00 H new ATOM 393 N GLY A 29 8.152 -5.361 -5.734 1.00 0.00 N ATOM 394 CA GLY A 29 9.105 -4.324 -5.390 1.00 0.00 C ATOM 395 C GLY A 29 9.065 -3.966 -3.923 1.00 0.00 C ATOM 396 O GLY A 29 10.094 -3.661 -3.319 1.00 0.00 O ATOM 0 H GLY A 29 7.317 -5.032 -6.219 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.109 -4.656 -5.652 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.899 -3.434 -5.984 1.00 0.00 H new ATOM 400 N CYS A 30 7.873 -4.003 -3.350 1.00 0.00 N ATOM 401 CA CYS A 30 7.690 -3.682 -1.939 1.00 0.00 C ATOM 402 C CYS A 30 8.185 -4.810 -1.052 1.00 0.00 C ATOM 403 O CYS A 30 8.095 -5.983 -1.413 1.00 0.00 O ATOM 404 CB CYS A 30 6.224 -3.382 -1.645 1.00 0.00 C ATOM 405 SG CYS A 30 5.751 -1.643 -1.916 1.00 0.00 S ATOM 0 H CYS A 30 7.014 -4.253 -3.840 1.00 0.00 H new ATOM 0 HA CYS A 30 8.281 -2.793 -1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.601 -4.019 -2.273 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.010 -3.648 -0.610 1.00 0.00 H new ATOM 410 N PRO A 31 8.738 -4.465 0.120 1.00 0.00 N ATOM 411 CA PRO A 31 9.269 -5.449 1.046 1.00 0.00 C ATOM 412 C PRO A 31 8.199 -6.075 1.935 1.00 0.00 C ATOM 413 O PRO A 31 7.011 -5.788 1.797 1.00 0.00 O ATOM 414 CB PRO A 31 10.249 -4.635 1.882 1.00 0.00 C ATOM 415 CG PRO A 31 9.660 -3.266 1.921 1.00 0.00 C ATOM 416 CD PRO A 31 8.909 -3.087 0.623 1.00 0.00 C ATOM 0 HA PRO A 31 9.717 -6.295 0.525 1.00 0.00 H new ATOM 0 HB2 PRO A 31 10.355 -5.050 2.884 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.242 -4.627 1.433 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.991 -3.155 2.775 1.00 0.00 H new ATOM 0 HG3 PRO A 31 10.439 -2.511 2.026 1.00 0.00 H new ATOM 0 HD2 PRO A 31 7.948 -2.597 0.781 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.469 -2.471 -0.081 1.00 0.00 H new ATOM 424 N ASN A 32 8.643 -6.931 2.852 1.00 0.00 N ATOM 425 CA ASN A 32 7.751 -7.613 3.786 1.00 0.00 C ATOM 426 C ASN A 32 6.567 -8.255 3.061 1.00 0.00 C ATOM 427 O ASN A 32 6.640 -9.412 2.646 1.00 0.00 O ATOM 428 CB ASN A 32 7.262 -6.636 4.858 1.00 0.00 C ATOM 429 CG ASN A 32 8.364 -6.237 5.820 1.00 0.00 C ATOM 430 OD1 ASN A 32 8.481 -6.791 6.912 1.00 0.00 O ATOM 431 ND2 ASN A 32 9.180 -5.268 5.416 1.00 0.00 N ATOM 0 H ASN A 32 9.628 -7.171 2.968 1.00 0.00 H new ATOM 0 HA ASN A 32 8.314 -8.412 4.268 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.862 -5.743 4.377 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.444 -7.092 5.415 1.00 0.00 H new ATOM 0 HD21 ASN A 32 9.940 -4.956 6.020 1.00 0.00 H new ATOM 0 HD22 ASN A 32 9.046 -4.836 4.502 1.00 0.00 H new ATOM 438 N VAL A 33 5.481 -7.503 2.913 1.00 0.00 N ATOM 439 CA VAL A 33 4.291 -8.005 2.239 1.00 0.00 C ATOM 440 C VAL A 33 3.380 -6.851 1.833 1.00 0.00 C ATOM 441 O VAL A 33 2.164 -7.008 1.732 1.00 0.00 O ATOM 442 CB VAL A 33 3.510 -8.985 3.137 1.00 0.00 C ATOM 443 CG1 VAL A 33 2.982 -8.279 4.378 1.00 0.00 C ATOM 444 CG2 VAL A 33 2.375 -9.636 2.360 1.00 0.00 C ATOM 0 H VAL A 33 5.401 -6.544 3.251 1.00 0.00 H new ATOM 0 HA VAL A 33 4.620 -8.538 1.347 1.00 0.00 H new ATOM 0 HB VAL A 33 4.194 -9.769 3.461 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.434 -8.991 4.996 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.817 -7.871 4.947 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.316 -7.469 4.080 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.836 -10.324 3.011 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.692 -8.866 2.000 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.783 -10.184 1.511 1.00 0.00 H new ATOM 454 N GLN A 34 3.983 -5.688 1.609 1.00 0.00 N ATOM 455 CA GLN A 34 3.236 -4.501 1.222 1.00 0.00 C ATOM 456 C GLN A 34 3.074 -4.418 -0.290 1.00 0.00 C ATOM 457 O GLN A 34 3.971 -4.792 -1.044 1.00 0.00 O ATOM 458 CB GLN A 34 3.942 -3.254 1.742 1.00 0.00 C ATOM 459 CG GLN A 34 4.114 -3.259 3.248 1.00 0.00 C ATOM 460 CD GLN A 34 4.746 -1.984 3.769 1.00 0.00 C ATOM 461 OE1 GLN A 34 5.868 -1.995 4.276 1.00 0.00 O ATOM 462 NE2 GLN A 34 4.026 -0.876 3.645 1.00 0.00 N ATOM 0 H GLN A 34 4.990 -5.544 1.690 1.00 0.00 H new ATOM 0 HA GLN A 34 2.241 -4.566 1.663 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.921 -3.173 1.270 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.373 -2.372 1.449 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.141 -3.397 3.720 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.731 -4.110 3.536 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.100 -0.914 3.218 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.398 0.014 3.977 1.00 0.00 H new ATOM 471 N LYS A 35 1.922 -3.921 -0.726 1.00 0.00 N ATOM 472 CA LYS A 35 1.634 -3.779 -2.136 1.00 0.00 C ATOM 473 C LYS A 35 2.094 -2.416 -2.628 1.00 0.00 C ATOM 474 O LYS A 35 2.124 -1.453 -1.870 1.00 0.00 O ATOM 475 CB LYS A 35 0.135 -3.945 -2.366 1.00 0.00 C ATOM 476 CG LYS A 35 -0.256 -5.337 -2.826 1.00 0.00 C ATOM 477 CD LYS A 35 0.215 -6.392 -1.841 1.00 0.00 C ATOM 478 CE LYS A 35 -0.704 -7.600 -1.840 1.00 0.00 C ATOM 479 NZ LYS A 35 -0.300 -8.609 -0.822 1.00 0.00 N ATOM 0 H LYS A 35 1.170 -3.609 -0.111 1.00 0.00 H new ATOM 0 HA LYS A 35 2.170 -4.547 -2.694 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.394 -3.714 -1.441 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.193 -3.219 -3.110 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.339 -5.396 -2.936 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.175 -5.533 -3.808 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.228 -6.704 -2.096 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.256 -5.964 -0.839 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.727 -7.277 -1.644 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.699 -8.060 -2.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.063 -9.458 -1.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.443 -8.210 -0.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.124 -8.864 -0.240 1.00 0.00 H new ATOM 493 N CYS A 36 2.457 -2.334 -3.894 1.00 0.00 N ATOM 494 CA CYS A 36 2.920 -1.075 -4.460 1.00 0.00 C ATOM 495 C CYS A 36 1.805 -0.386 -5.240 1.00 0.00 C ATOM 496 O CYS A 36 1.470 -0.788 -6.353 1.00 0.00 O ATOM 497 CB CYS A 36 4.128 -1.310 -5.369 1.00 0.00 C ATOM 498 SG CYS A 36 4.992 0.215 -5.868 1.00 0.00 S ATOM 0 H CYS A 36 2.442 -3.116 -4.548 1.00 0.00 H new ATOM 0 HA CYS A 36 3.218 -0.425 -3.637 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.834 -1.963 -4.856 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.798 -1.838 -6.264 1.00 0.00 H new ATOM 503 N CYS A 37 1.233 0.654 -4.640 1.00 0.00 N ATOM 504 CA CYS A 37 0.153 1.402 -5.270 1.00 0.00 C ATOM 505 C CYS A 37 0.418 2.901 -5.200 1.00 0.00 C ATOM 506 O CYS A 37 1.475 3.336 -4.744 1.00 0.00 O ATOM 507 CB CYS A 37 -1.178 1.074 -4.593 1.00 0.00 C ATOM 508 SG CYS A 37 -2.588 0.944 -5.740 1.00 0.00 S ATOM 0 H CYS A 37 1.501 0.997 -3.717 1.00 0.00 H new ATOM 0 HA CYS A 37 0.102 1.111 -6.319 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.076 0.133 -4.053 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.396 1.844 -3.853 1.00 0.00 H new ATOM 513 N LYS A 38 -0.553 3.684 -5.655 1.00 0.00 N ATOM 514 CA LYS A 38 -0.432 5.137 -5.647 1.00 0.00 C ATOM 515 C LYS A 38 -1.424 5.761 -4.670 1.00 0.00 C ATOM 516 O LYS A 38 -2.571 6.033 -5.025 1.00 0.00 O ATOM 517 CB LYS A 38 -0.663 5.696 -7.052 1.00 0.00 C ATOM 518 CG LYS A 38 -0.288 7.162 -7.194 1.00 0.00 C ATOM 519 CD LYS A 38 -0.857 7.763 -8.469 1.00 0.00 C ATOM 520 CE LYS A 38 -0.258 7.116 -9.707 1.00 0.00 C ATOM 521 NZ LYS A 38 -1.197 6.149 -10.339 1.00 0.00 N ATOM 0 H LYS A 38 -1.434 3.337 -6.035 1.00 0.00 H new ATOM 0 HA LYS A 38 0.577 5.391 -5.323 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.084 5.111 -7.766 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.713 5.571 -7.315 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.657 7.718 -6.332 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.797 7.262 -7.196 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.940 7.638 -8.480 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.660 8.835 -8.486 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.007 7.889 -10.428 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.665 6.602 -9.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.750 5.730 -11.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.430 5.397 -9.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -2.068 6.644 -10.620 1.00 0.00 H new ATOM 535 N ASN A 39 -0.974 5.983 -3.440 1.00 0.00 N ATOM 536 CA ASN A 39 -1.821 6.574 -2.410 1.00 0.00 C ATOM 537 C ASN A 39 -1.040 7.594 -1.586 1.00 0.00 C ATOM 538 O ASN A 39 -0.915 7.460 -0.367 1.00 0.00 O ATOM 539 CB ASN A 39 -2.389 5.483 -1.500 1.00 0.00 C ATOM 540 CG ASN A 39 -3.763 5.020 -1.940 1.00 0.00 C ATOM 541 OD1 ASN A 39 -4.779 5.609 -1.566 1.00 0.00 O ATOM 542 ND2 ASN A 39 -3.803 3.961 -2.741 1.00 0.00 N ATOM 0 H ASN A 39 -0.027 5.763 -3.132 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.647 7.089 -2.901 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -1.708 4.632 -1.489 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -2.445 5.859 -0.478 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -4.700 3.605 -3.071 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.937 3.504 -3.026 1.00 0.00 H new ATOM 549 N GLY A 40 -0.516 8.614 -2.258 1.00 0.00 N ATOM 550 CA GLY A 40 0.245 9.641 -1.570 1.00 0.00 C ATOM 551 C GLY A 40 0.411 10.898 -2.402 1.00 0.00 C ATOM 552 O GLY A 40 -0.548 11.640 -2.616 1.00 0.00 O ATOM 0 H GLY A 40 -0.604 8.748 -3.265 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.254 9.892 -0.634 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.228 9.248 -1.312 1.00 0.00 H new ATOM 556 N CYS A 41 1.632 11.139 -2.870 1.00 0.00 N ATOM 557 CA CYS A 41 1.920 12.316 -3.682 1.00 0.00 C ATOM 558 C CYS A 41 1.930 11.968 -5.167 1.00 0.00 C ATOM 559 O CYS A 41 2.577 12.644 -5.968 1.00 0.00 O ATOM 560 CB CYS A 41 3.266 12.920 -3.279 1.00 0.00 C ATOM 561 SG CYS A 41 3.496 14.648 -3.811 1.00 0.00 S ATOM 0 H CYS A 41 2.437 10.536 -2.701 1.00 0.00 H new ATOM 0 HA CYS A 41 1.132 13.048 -3.507 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.365 12.869 -2.195 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.066 12.312 -3.701 1.00 0.00 H new ATOM 566 N GLY A 42 1.208 10.913 -5.532 1.00 0.00 N ATOM 567 CA GLY A 42 1.149 10.500 -6.922 1.00 0.00 C ATOM 568 C GLY A 42 2.320 9.624 -7.321 1.00 0.00 C ATOM 569 O GLY A 42 2.698 9.579 -8.491 1.00 0.00 O ATOM 0 H GLY A 42 0.663 10.337 -4.890 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.219 9.959 -7.097 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.128 11.384 -7.559 1.00 0.00 H new ATOM 573 N PHE A 43 2.897 8.925 -6.348 1.00 0.00 N ATOM 574 CA PHE A 43 4.032 8.047 -6.611 1.00 0.00 C ATOM 575 C PHE A 43 3.678 6.595 -6.311 1.00 0.00 C ATOM 576 O PHE A 43 2.542 6.281 -5.958 1.00 0.00 O ATOM 577 CB PHE A 43 5.243 8.472 -5.775 1.00 0.00 C ATOM 578 CG PHE A 43 4.922 8.789 -4.339 1.00 0.00 C ATOM 579 CD1 PHE A 43 4.159 7.922 -3.569 1.00 0.00 C ATOM 580 CD2 PHE A 43 5.392 9.955 -3.757 1.00 0.00 C ATOM 581 CE1 PHE A 43 3.872 8.215 -2.249 1.00 0.00 C ATOM 582 CE2 PHE A 43 5.108 10.251 -2.438 1.00 0.00 C ATOM 583 CZ PHE A 43 4.347 9.381 -1.684 1.00 0.00 C ATOM 0 H PHE A 43 2.598 8.949 -5.373 1.00 0.00 H new ATOM 0 HA PHE A 43 4.284 8.131 -7.668 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.986 7.675 -5.802 1.00 0.00 H new ATOM 0 HB3 PHE A 43 5.699 9.349 -6.236 1.00 0.00 H new ATOM 0 HD1 PHE A 43 3.785 7.008 -4.006 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.988 10.641 -4.341 1.00 0.00 H new ATOM 0 HE1 PHE A 43 3.277 7.532 -1.661 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.481 11.163 -1.997 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.123 9.612 -0.653 1.00 0.00 H new ATOM 593 N MET A 44 4.665 5.714 -6.445 1.00 0.00 N ATOM 594 CA MET A 44 4.464 4.296 -6.179 1.00 0.00 C ATOM 595 C MET A 44 5.096 3.911 -4.845 1.00 0.00 C ATOM 596 O MET A 44 6.292 3.626 -4.774 1.00 0.00 O ATOM 597 CB MET A 44 5.061 3.453 -7.309 1.00 0.00 C ATOM 598 CG MET A 44 4.023 2.918 -8.282 1.00 0.00 C ATOM 599 SD MET A 44 4.619 2.884 -9.983 1.00 0.00 S ATOM 600 CE MET A 44 3.107 2.494 -10.863 1.00 0.00 C ATOM 0 H MET A 44 5.611 5.958 -6.736 1.00 0.00 H new ATOM 0 HA MET A 44 3.393 4.102 -6.126 1.00 0.00 H new ATOM 0 HB2 MET A 44 5.785 4.056 -7.858 1.00 0.00 H new ATOM 0 HB3 MET A 44 5.607 2.615 -6.876 1.00 0.00 H new ATOM 0 HG2 MET A 44 3.734 1.911 -7.982 1.00 0.00 H new ATOM 0 HG3 MET A 44 3.127 3.536 -8.227 1.00 0.00 H new ATOM 0 HE1 MET A 44 3.312 2.438 -11.932 1.00 0.00 H new ATOM 0 HE2 MET A 44 2.722 1.535 -10.517 1.00 0.00 H new ATOM 0 HE3 MET A 44 2.366 3.272 -10.676 1.00 0.00 H new ATOM 610 N THR A 45 4.288 3.910 -3.789 1.00 0.00 N ATOM 611 CA THR A 45 4.772 3.565 -2.458 1.00 0.00 C ATOM 612 C THR A 45 4.149 2.262 -1.970 1.00 0.00 C ATOM 613 O THR A 45 3.308 1.670 -2.650 1.00 0.00 O ATOM 614 CB THR A 45 4.462 4.693 -1.471 1.00 0.00 C ATOM 615 OG1 THR A 45 4.861 4.336 -0.160 1.00 0.00 O ATOM 616 CG2 THR A 45 2.994 5.059 -1.421 1.00 0.00 C ATOM 0 H THR A 45 3.296 4.144 -3.830 1.00 0.00 H new ATOM 0 HA THR A 45 5.852 3.429 -2.517 1.00 0.00 H new ATOM 0 HB THR A 45 5.022 5.555 -1.833 1.00 0.00 H new ATOM 0 HG1 THR A 45 4.656 5.070 0.456 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.844 5.864 -0.702 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.667 5.388 -2.408 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.412 4.189 -1.117 1.00 0.00 H new ATOM 624 N CYS A 46 4.567 1.818 -0.789 1.00 0.00 N ATOM 625 CA CYS A 46 4.051 0.585 -0.212 1.00 0.00 C ATOM 626 C CYS A 46 2.826 0.854 0.650 1.00 0.00 C ATOM 627 O CYS A 46 2.746 1.867 1.345 1.00 0.00 O ATOM 628 CB CYS A 46 5.128 -0.108 0.621 1.00 0.00 C ATOM 629 SG CYS A 46 6.573 -0.660 -0.342 1.00 0.00 S ATOM 0 H CYS A 46 5.262 2.295 -0.214 1.00 0.00 H new ATOM 0 HA CYS A 46 3.759 -0.069 -1.033 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.464 0.575 1.401 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.687 -0.970 1.121 1.00 0.00 H new ATOM 634 N THR A 47 1.875 -0.064 0.592 1.00 0.00 N ATOM 635 CA THR A 47 0.640 0.051 1.357 1.00 0.00 C ATOM 636 C THR A 47 0.220 -1.304 1.915 1.00 0.00 C ATOM 637 O THR A 47 0.861 -2.322 1.649 1.00 0.00 O ATOM 638 CB THR A 47 -0.473 0.622 0.478 1.00 0.00 C ATOM 639 OG1 THR A 47 -1.637 0.876 1.245 1.00 0.00 O ATOM 640 CG2 THR A 47 -0.865 -0.290 -0.665 1.00 0.00 C ATOM 0 H THR A 47 1.934 -0.905 0.018 1.00 0.00 H new ATOM 0 HA THR A 47 0.818 0.728 2.193 1.00 0.00 H new ATOM 0 HB THR A 47 -0.066 1.543 0.060 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.337 1.242 0.665 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.659 0.177 -1.247 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.000 -0.464 -1.305 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.219 -1.241 -0.267 1.00 0.00 H new ATOM 648 N THR A 48 -0.862 -1.311 2.686 1.00 0.00 N ATOM 649 CA THR A 48 -1.369 -2.544 3.277 1.00 0.00 C ATOM 650 C THR A 48 -2.150 -3.358 2.248 1.00 0.00 C ATOM 651 O THR A 48 -2.981 -2.816 1.519 1.00 0.00 O ATOM 652 CB THR A 48 -2.262 -2.227 4.475 1.00 0.00 C ATOM 653 OG1 THR A 48 -1.613 -1.337 5.365 1.00 0.00 O ATOM 654 CG2 THR A 48 -2.664 -3.455 5.264 1.00 0.00 C ATOM 0 H THR A 48 -1.404 -0.478 2.916 1.00 0.00 H new ATOM 0 HA THR A 48 -0.517 -3.136 3.613 1.00 0.00 H new ATOM 0 HB THR A 48 -3.160 -1.776 4.053 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.203 -1.146 6.124 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.297 -3.159 6.100 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.213 -4.139 4.617 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.771 -3.952 5.643 1.00 0.00 H new ATOM 662 N PRO A 49 -1.894 -4.677 2.169 1.00 0.00 N ATOM 663 CA PRO A 49 -2.581 -5.557 1.218 1.00 0.00 C ATOM 664 C PRO A 49 -4.039 -5.794 1.598 1.00 0.00 C ATOM 665 O PRO A 49 -4.345 -6.128 2.743 1.00 0.00 O ATOM 666 CB PRO A 49 -1.785 -6.859 1.304 1.00 0.00 C ATOM 667 CG PRO A 49 -1.199 -6.854 2.672 1.00 0.00 C ATOM 668 CD PRO A 49 -0.919 -5.413 2.996 1.00 0.00 C ATOM 0 HA PRO A 49 -2.616 -5.129 0.216 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.427 -7.726 1.151 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -1.008 -6.899 0.541 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.890 -7.289 3.394 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -0.285 -7.447 2.707 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -1.056 -5.206 4.057 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.106 -5.138 2.748 1.00 0.00 H new ATOM 676 N VAL A 50 -4.935 -5.618 0.632 1.00 0.00 N ATOM 677 CA VAL A 50 -6.361 -5.812 0.868 1.00 0.00 C ATOM 678 C VAL A 50 -6.857 -7.100 0.212 1.00 0.00 C ATOM 679 O VAL A 50 -6.503 -7.399 -0.929 1.00 0.00 O ATOM 680 CB VAL A 50 -7.182 -4.621 0.333 1.00 0.00 C ATOM 681 CG1 VAL A 50 -6.995 -4.470 -1.169 1.00 0.00 C ATOM 682 CG2 VAL A 50 -8.655 -4.785 0.680 1.00 0.00 C ATOM 0 H VAL A 50 -4.699 -5.342 -0.321 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.500 -5.884 1.947 1.00 0.00 H new ATOM 0 HB VAL A 50 -6.818 -3.713 0.813 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.583 -3.624 -1.526 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.941 -4.298 -1.389 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -7.327 -5.379 -1.670 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -9.217 -3.934 0.294 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -9.034 -5.704 0.232 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -8.770 -4.834 1.763 1.00 0.00 H new ATOM 692 N PRO A 51 -7.688 -7.884 0.923 1.00 0.00 N ATOM 693 CA PRO A 51 -8.228 -9.142 0.396 1.00 0.00 C ATOM 694 C PRO A 51 -9.254 -8.912 -0.708 1.00 0.00 C ATOM 695 O PRO A 51 -9.866 -9.901 -1.161 1.00 0.00 O ATOM 696 CB PRO A 51 -8.889 -9.784 1.617 1.00 0.00 C ATOM 697 CG PRO A 51 -9.241 -8.639 2.502 1.00 0.00 C ATOM 698 CD PRO A 51 -8.165 -7.609 2.293 1.00 0.00 C ATOM 699 OXT PRO A 51 -9.438 -7.744 -1.110 1.00 1.00 O ATOM 0 HA PRO A 51 -7.454 -9.760 -0.059 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -9.775 -10.353 1.334 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -8.211 -10.476 2.116 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.222 -8.236 2.248 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -9.285 -8.951 3.545 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -8.555 -6.596 2.386 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.364 -7.711 3.025 1.00 0.00 H new TER 707 PRO A 51