USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 268 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 49 GLN : amide:sc= -2.71! C(o=-1.6!,f=-12!) USER MOD Set 1.2: A 67 SER OG : rot 49:sc= 1.11 USER MOD Single : A 45 SER OG : rot 35:sc= 0.301 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= -0.269 USER MOD Single : A 56 GLN : amide:sc= 0.129 X(o=0.13,f=0) USER MOD Single : A 57 ASN :FLIP amide:sc= -0.0163 F(o=-1.8,f=-0.016) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -6.75! C(o=-6.8!,f=-7.1!) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 ASN : amide:sc= -7.21! C(o=-7.2!,f=-18!) USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 HIS : no HD1:sc=-0.00933 X(o=-0.0093,f=0) USER MOD Single : A 85 LYS NZ :NH3+ -168:sc= 0.00389 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 14.660 4.397 -7.692 1.00 0.00 N ATOM 2 CA SER A 45 13.764 4.905 -6.614 1.00 0.00 C ATOM 3 C SER A 45 14.363 4.594 -5.238 1.00 0.00 C ATOM 4 O SER A 45 15.559 4.668 -5.041 1.00 0.00 O ATOM 5 CB SER A 45 12.447 4.152 -6.806 1.00 0.00 C ATOM 6 OG SER A 45 11.993 4.335 -8.141 1.00 0.00 O ATOM 0 HA SER A 45 13.628 5.985 -6.665 1.00 0.00 H new ATOM 0 HB2 SER A 45 12.588 3.091 -6.599 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.700 4.517 -6.102 1.00 0.00 H new ATOM 0 HG SER A 45 12.763 4.370 -8.746 1.00 0.00 H new ATOM 14 N ASP A 46 13.539 4.249 -4.287 1.00 0.00 N ATOM 15 CA ASP A 46 14.062 3.935 -2.926 1.00 0.00 C ATOM 16 C ASP A 46 14.050 2.423 -2.690 1.00 0.00 C ATOM 17 O ASP A 46 13.797 1.646 -3.590 1.00 0.00 O ATOM 18 CB ASP A 46 13.103 4.636 -1.962 1.00 0.00 C ATOM 19 CG ASP A 46 13.088 6.137 -2.257 1.00 0.00 C ATOM 20 OD1 ASP A 46 12.324 6.545 -3.116 1.00 0.00 O ATOM 21 OD2 ASP A 46 13.842 6.854 -1.619 1.00 0.00 O ATOM 0 H ASP A 46 12.527 4.171 -4.393 1.00 0.00 H new ATOM 0 HA ASP A 46 15.091 4.268 -2.792 1.00 0.00 H new ATOM 0 HB2 ASP A 46 12.099 4.224 -2.067 1.00 0.00 H new ATOM 0 HB3 ASP A 46 13.413 4.460 -0.932 1.00 0.00 H new ATOM 26 N GLY A 47 14.321 1.999 -1.486 1.00 0.00 N ATOM 27 CA GLY A 47 14.325 0.537 -1.194 1.00 0.00 C ATOM 28 C GLY A 47 13.082 0.175 -0.381 1.00 0.00 C ATOM 29 O GLY A 47 12.552 -0.913 -0.490 1.00 0.00 O ATOM 0 H GLY A 47 14.540 2.601 -0.692 1.00 0.00 H new ATOM 0 HA2 GLY A 47 14.342 -0.030 -2.125 1.00 0.00 H new ATOM 0 HA3 GLY A 47 15.225 0.268 -0.641 1.00 0.00 H new ATOM 33 N ASP A 48 12.610 1.079 0.433 1.00 0.00 N ATOM 34 CA ASP A 48 11.399 0.786 1.254 1.00 0.00 C ATOM 35 C ASP A 48 10.158 0.721 0.359 1.00 0.00 C ATOM 36 O ASP A 48 9.145 0.166 0.736 1.00 0.00 O ATOM 37 CB ASP A 48 11.294 1.954 2.234 1.00 0.00 C ATOM 38 CG ASP A 48 12.603 2.087 3.014 1.00 0.00 C ATOM 39 OD1 ASP A 48 13.431 1.199 2.898 1.00 0.00 O ATOM 40 OD2 ASP A 48 12.755 3.074 3.715 1.00 0.00 O ATOM 0 H ASP A 48 13.010 2.008 0.566 1.00 0.00 H new ATOM 0 HA ASP A 48 11.469 -0.172 1.769 1.00 0.00 H new ATOM 0 HB2 ASP A 48 11.085 2.878 1.694 1.00 0.00 H new ATOM 0 HB3 ASP A 48 10.464 1.792 2.921 1.00 0.00 H new ATOM 45 N GLN A 49 10.244 1.285 -0.824 1.00 0.00 N ATOM 46 CA GLN A 49 9.097 1.276 -1.788 1.00 0.00 C ATOM 47 C GLN A 49 7.939 2.194 -1.347 1.00 0.00 C ATOM 48 O GLN A 49 7.203 2.695 -2.174 1.00 0.00 O ATOM 49 CB GLN A 49 8.645 -0.178 -1.876 1.00 0.00 C ATOM 50 CG GLN A 49 9.174 -0.767 -3.179 1.00 0.00 C ATOM 51 CD GLN A 49 9.767 -2.151 -2.911 1.00 0.00 C ATOM 52 OE1 GLN A 49 9.540 -3.078 -3.664 1.00 0.00 O ATOM 53 NE2 GLN A 49 10.524 -2.330 -1.864 1.00 0.00 N ATOM 0 H GLN A 49 11.078 1.761 -1.168 1.00 0.00 H new ATOM 0 HA GLN A 49 9.410 1.667 -2.756 1.00 0.00 H new ATOM 0 HB2 GLN A 49 9.020 -0.744 -1.024 1.00 0.00 H new ATOM 0 HB3 GLN A 49 7.557 -0.240 -1.846 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.369 -0.840 -3.910 1.00 0.00 H new ATOM 0 HG3 GLN A 49 9.933 -0.111 -3.605 1.00 0.00 H new ATOM 0 HE21 GLN A 49 10.714 -1.552 -1.233 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.926 -3.248 -1.676 1.00 0.00 H new ATOM 62 N CYS A 50 7.761 2.427 -0.076 1.00 0.00 N ATOM 63 CA CYS A 50 6.647 3.314 0.366 1.00 0.00 C ATOM 64 C CYS A 50 7.063 4.783 0.240 1.00 0.00 C ATOM 65 O CYS A 50 6.371 5.675 0.689 1.00 0.00 O ATOM 66 CB CYS A 50 6.406 2.947 1.831 1.00 0.00 C ATOM 67 SG CYS A 50 5.156 4.051 2.532 1.00 0.00 S ATOM 0 H CYS A 50 8.336 2.043 0.674 1.00 0.00 H new ATOM 0 HA CYS A 50 5.749 3.185 -0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 50 6.076 1.911 1.908 1.00 0.00 H new ATOM 0 HB3 CYS A 50 7.335 3.028 2.395 1.00 0.00 H new ATOM 72 N ALA A 51 8.189 5.040 -0.366 1.00 0.00 N ATOM 73 CA ALA A 51 8.647 6.451 -0.519 1.00 0.00 C ATOM 74 C ALA A 51 7.639 7.245 -1.355 1.00 0.00 C ATOM 75 O ALA A 51 7.594 8.458 -1.304 1.00 0.00 O ATOM 76 CB ALA A 51 9.989 6.354 -1.245 1.00 0.00 C ATOM 0 H ALA A 51 8.812 4.336 -0.762 1.00 0.00 H new ATOM 0 HA ALA A 51 8.738 6.963 0.439 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.394 7.355 -1.396 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.685 5.768 -0.646 1.00 0.00 H new ATOM 0 HB3 ALA A 51 9.846 5.870 -2.211 1.00 0.00 H new ATOM 82 N SER A 52 6.830 6.569 -2.125 1.00 0.00 N ATOM 83 CA SER A 52 5.825 7.285 -2.962 1.00 0.00 C ATOM 84 C SER A 52 4.427 7.123 -2.360 1.00 0.00 C ATOM 85 O SER A 52 3.467 7.705 -2.826 1.00 0.00 O ATOM 86 CB SER A 52 5.900 6.612 -4.332 1.00 0.00 C ATOM 87 OG SER A 52 5.916 7.610 -5.344 1.00 0.00 O ATOM 0 H SER A 52 6.821 5.553 -2.211 1.00 0.00 H new ATOM 0 HA SER A 52 6.023 8.355 -3.023 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.796 5.995 -4.399 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.046 5.949 -4.472 1.00 0.00 H new ATOM 0 HG SER A 52 5.966 7.182 -6.224 1.00 0.00 H new ATOM 93 N SER A 53 4.304 6.336 -1.325 1.00 0.00 N ATOM 94 CA SER A 53 2.968 6.136 -0.691 1.00 0.00 C ATOM 95 C SER A 53 2.037 5.380 -1.641 1.00 0.00 C ATOM 96 O SER A 53 1.105 5.946 -2.178 1.00 0.00 O ATOM 97 CB SER A 53 2.438 7.545 -0.427 1.00 0.00 C ATOM 98 OG SER A 53 3.515 8.386 -0.036 1.00 0.00 O ATOM 0 H SER A 53 5.071 5.823 -0.891 1.00 0.00 H new ATOM 0 HA SER A 53 3.031 5.547 0.224 1.00 0.00 H new ATOM 0 HB2 SER A 53 1.960 7.940 -1.323 1.00 0.00 H new ATOM 0 HB3 SER A 53 1.679 7.520 0.355 1.00 0.00 H new ATOM 0 HG SER A 53 3.179 9.291 0.132 1.00 0.00 H new ATOM 104 N PRO A 54 2.324 4.120 -1.817 1.00 0.00 N ATOM 105 CA PRO A 54 1.504 3.270 -2.710 1.00 0.00 C ATOM 106 C PRO A 54 0.057 3.217 -2.210 1.00 0.00 C ATOM 107 O PRO A 54 -0.859 3.640 -2.886 1.00 0.00 O ATOM 108 CB PRO A 54 2.160 1.890 -2.624 1.00 0.00 C ATOM 109 CG PRO A 54 3.501 2.109 -2.001 1.00 0.00 C ATOM 110 CD PRO A 54 3.425 3.378 -1.204 1.00 0.00 C ATOM 0 HA PRO A 54 1.465 3.646 -3.732 1.00 0.00 H new ATOM 0 HB2 PRO A 54 1.558 1.208 -2.024 1.00 0.00 H new ATOM 0 HB3 PRO A 54 2.258 1.442 -3.613 1.00 0.00 H new ATOM 0 HG2 PRO A 54 3.768 1.269 -1.360 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.273 2.183 -2.767 1.00 0.00 H new ATOM 0 HD2 PRO A 54 3.231 3.176 -0.151 1.00 0.00 H new ATOM 0 HD3 PRO A 54 4.359 3.937 -1.255 1.00 0.00 H new ATOM 118 N CYS A 55 -0.155 2.703 -1.028 1.00 0.00 N ATOM 119 CA CYS A 55 -1.543 2.628 -0.484 1.00 0.00 C ATOM 120 C CYS A 55 -2.205 4.009 -0.544 1.00 0.00 C ATOM 121 O CYS A 55 -1.552 5.027 -0.430 1.00 0.00 O ATOM 122 CB CYS A 55 -1.372 2.182 0.968 1.00 0.00 C ATOM 123 SG CYS A 55 -2.686 1.018 1.420 1.00 0.00 S ATOM 0 H CYS A 55 0.572 2.332 -0.416 1.00 0.00 H new ATOM 0 HA CYS A 55 -2.175 1.944 -1.050 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -0.398 1.712 1.100 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -1.400 3.049 1.629 1.00 0.00 H new ATOM 128 N GLN A 56 -3.496 4.049 -0.719 1.00 0.00 N ATOM 129 CA GLN A 56 -4.204 5.356 -0.786 1.00 0.00 C ATOM 130 C GLN A 56 -5.510 5.292 0.009 1.00 0.00 C ATOM 131 O GLN A 56 -5.807 4.307 0.655 1.00 0.00 O ATOM 132 CB GLN A 56 -4.496 5.576 -2.270 1.00 0.00 C ATOM 133 CG GLN A 56 -3.179 5.689 -3.035 1.00 0.00 C ATOM 134 CD GLN A 56 -3.431 5.461 -4.526 1.00 0.00 C ATOM 135 OE1 GLN A 56 -3.311 6.372 -5.320 1.00 0.00 O ATOM 136 NE2 GLN A 56 -3.778 4.273 -4.942 1.00 0.00 N ATOM 0 H GLN A 56 -4.093 3.228 -0.819 1.00 0.00 H new ATOM 0 HA GLN A 56 -3.611 6.166 -0.362 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -5.087 4.748 -2.662 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -5.087 6.482 -2.405 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -2.738 6.673 -2.877 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -2.465 4.956 -2.660 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -3.879 3.508 -4.275 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -3.948 4.110 -5.934 1.00 0.00 H new ATOM 145 N ASN A 57 -6.290 6.334 -0.036 1.00 0.00 N ATOM 146 CA ASN A 57 -7.579 6.335 0.714 1.00 0.00 C ATOM 147 C ASN A 57 -7.330 6.035 2.195 1.00 0.00 C ATOM 148 O ASN A 57 -8.080 5.319 2.829 1.00 0.00 O ATOM 149 CB ASN A 57 -8.411 5.225 0.074 1.00 0.00 C ATOM 150 CG ASN A 57 -8.440 5.420 -1.444 1.00 0.00 C ATOM 151 OD1 ASN A 57 -8.141 4.418 -2.224 1.00 0.00 O flip ATOM 152 ND2 ASN A 57 -8.738 6.496 -1.924 1.00 0.00 N flip ATOM 0 H ASN A 57 -6.092 7.187 -0.560 1.00 0.00 H new ATOM 0 HA ASN A 57 -8.083 7.300 0.667 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -7.987 4.251 0.318 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.425 5.240 0.473 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -8.972 7.279 -1.314 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.754 6.616 -2.937 1.00 0.00 H new ATOM 159 N GLY A 58 -6.286 6.585 2.750 1.00 0.00 N ATOM 160 CA GLY A 58 -5.990 6.339 4.191 1.00 0.00 C ATOM 161 C GLY A 58 -5.406 4.936 4.370 1.00 0.00 C ATOM 162 O GLY A 58 -5.427 4.381 5.451 1.00 0.00 O ATOM 0 H GLY A 58 -5.624 7.194 2.269 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -5.286 7.085 4.559 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -6.901 6.441 4.781 1.00 0.00 H new ATOM 166 N GLY A 59 -4.879 4.357 3.325 1.00 0.00 N ATOM 167 CA GLY A 59 -4.294 2.993 3.450 1.00 0.00 C ATOM 168 C GLY A 59 -2.814 3.109 3.826 1.00 0.00 C ATOM 169 O GLY A 59 -2.115 3.988 3.365 1.00 0.00 O ATOM 0 H GLY A 59 -4.829 4.769 2.393 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -4.830 2.423 4.209 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -4.401 2.452 2.510 1.00 0.00 H new ATOM 173 N SER A 60 -2.332 2.230 4.664 1.00 0.00 N ATOM 174 CA SER A 60 -0.898 2.296 5.071 1.00 0.00 C ATOM 175 C SER A 60 -0.019 1.577 4.043 1.00 0.00 C ATOM 176 O SER A 60 -0.503 1.025 3.078 1.00 0.00 O ATOM 177 CB SER A 60 -0.836 1.580 6.419 1.00 0.00 C ATOM 178 OG SER A 60 0.044 2.284 7.285 1.00 0.00 O ATOM 0 H SER A 60 -2.868 1.470 5.084 1.00 0.00 H new ATOM 0 HA SER A 60 -0.536 3.322 5.135 1.00 0.00 H new ATOM 0 HB2 SER A 60 -1.831 1.524 6.860 1.00 0.00 H new ATOM 0 HB3 SER A 60 -0.489 0.555 6.284 1.00 0.00 H new ATOM 0 HG SER A 60 0.085 1.828 8.151 1.00 0.00 H new ATOM 184 N CYS A 61 1.270 1.581 4.240 1.00 0.00 N ATOM 185 CA CYS A 61 2.175 0.898 3.270 1.00 0.00 C ATOM 186 C CYS A 61 3.169 0.005 4.016 1.00 0.00 C ATOM 187 O CYS A 61 3.725 0.391 5.025 1.00 0.00 O ATOM 188 CB CYS A 61 2.906 2.028 2.548 1.00 0.00 C ATOM 189 SG CYS A 61 4.033 2.849 3.703 1.00 0.00 S ATOM 0 H CYS A 61 1.737 2.027 5.030 1.00 0.00 H new ATOM 0 HA CYS A 61 1.631 0.257 2.576 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.463 1.632 1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.188 2.746 2.151 1.00 0.00 H new ATOM 194 N LYS A 62 3.398 -1.186 3.531 1.00 0.00 N ATOM 195 CA LYS A 62 4.358 -2.092 4.222 1.00 0.00 C ATOM 196 C LYS A 62 5.594 -2.325 3.352 1.00 0.00 C ATOM 197 O LYS A 62 5.503 -2.440 2.147 1.00 0.00 O ATOM 198 CB LYS A 62 3.594 -3.399 4.416 1.00 0.00 C ATOM 199 CG LYS A 62 4.326 -4.274 5.432 1.00 0.00 C ATOM 200 CD LYS A 62 3.395 -4.569 6.607 1.00 0.00 C ATOM 201 CE LYS A 62 4.218 -5.047 7.806 1.00 0.00 C ATOM 202 NZ LYS A 62 4.096 -6.531 7.789 1.00 0.00 N ATOM 0 H LYS A 62 2.964 -1.568 2.691 1.00 0.00 H new ATOM 0 HA LYS A 62 4.709 -1.675 5.166 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.581 -3.192 4.762 1.00 0.00 H new ATOM 0 HB3 LYS A 62 3.505 -3.925 3.465 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.646 -5.205 4.964 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.225 -3.768 5.784 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.833 -3.674 6.873 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.667 -5.330 6.326 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.259 -4.735 7.720 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.837 -4.630 8.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.635 -6.933 8.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.095 -6.798 7.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.473 -6.900 6.893 1.00 0.00 H new ATOM 216 N ASP A 63 6.747 -2.401 3.955 1.00 0.00 N ATOM 217 CA ASP A 63 7.988 -2.633 3.163 1.00 0.00 C ATOM 218 C ASP A 63 8.498 -4.057 3.396 1.00 0.00 C ATOM 219 O ASP A 63 9.030 -4.371 4.442 1.00 0.00 O ATOM 220 CB ASP A 63 8.993 -1.609 3.691 1.00 0.00 C ATOM 221 CG ASP A 63 10.333 -1.794 2.977 1.00 0.00 C ATOM 222 OD1 ASP A 63 10.317 -2.052 1.785 1.00 0.00 O ATOM 223 OD2 ASP A 63 11.354 -1.676 3.636 1.00 0.00 O ATOM 0 H ASP A 63 6.884 -2.313 4.962 1.00 0.00 H new ATOM 0 HA ASP A 63 7.823 -2.524 2.091 1.00 0.00 H new ATOM 0 HB2 ASP A 63 8.618 -0.598 3.528 1.00 0.00 H new ATOM 0 HB3 ASP A 63 9.122 -1.731 4.766 1.00 0.00 H new ATOM 228 N GLN A 64 8.339 -4.922 2.432 1.00 0.00 N ATOM 229 CA GLN A 64 8.817 -6.326 2.607 1.00 0.00 C ATOM 230 C GLN A 64 10.034 -6.583 1.716 1.00 0.00 C ATOM 231 O GLN A 64 10.427 -5.746 0.926 1.00 0.00 O ATOM 232 CB GLN A 64 7.652 -7.256 2.200 1.00 0.00 C ATOM 233 CG GLN A 64 6.416 -6.454 1.768 1.00 0.00 C ATOM 234 CD GLN A 64 5.190 -7.370 1.765 1.00 0.00 C ATOM 235 OE1 GLN A 64 4.643 -7.668 0.723 1.00 0.00 O ATOM 236 NE2 GLN A 64 4.734 -7.833 2.897 1.00 0.00 N ATOM 0 H GLN A 64 7.901 -4.720 1.533 1.00 0.00 H new ATOM 0 HA GLN A 64 9.116 -6.509 3.639 1.00 0.00 H new ATOM 0 HB2 GLN A 64 7.970 -7.904 1.383 1.00 0.00 H new ATOM 0 HB3 GLN A 64 7.392 -7.904 3.038 1.00 0.00 H new ATOM 0 HG2 GLN A 64 6.256 -5.617 2.448 1.00 0.00 H new ATOM 0 HG3 GLN A 64 6.571 -6.033 0.775 1.00 0.00 H new ATOM 0 HE21 GLN A 64 5.194 -7.583 3.773 1.00 0.00 H new ATOM 0 HE22 GLN A 64 3.918 -8.445 2.906 1.00 0.00 H new ATOM 245 N LEU A 65 10.637 -7.732 1.843 1.00 0.00 N ATOM 246 CA LEU A 65 11.834 -8.050 1.012 1.00 0.00 C ATOM 247 C LEU A 65 11.484 -8.004 -0.473 1.00 0.00 C ATOM 248 O LEU A 65 11.822 -7.073 -1.176 1.00 0.00 O ATOM 249 CB LEU A 65 12.232 -9.468 1.422 1.00 0.00 C ATOM 250 CG LEU A 65 13.114 -9.410 2.670 1.00 0.00 C ATOM 251 CD1 LEU A 65 12.309 -9.863 3.888 1.00 0.00 C ATOM 252 CD2 LEU A 65 14.320 -10.333 2.485 1.00 0.00 C ATOM 0 H LEU A 65 10.352 -8.468 2.489 1.00 0.00 H new ATOM 0 HA LEU A 65 12.641 -7.334 1.166 1.00 0.00 H new ATOM 0 HB2 LEU A 65 11.341 -10.064 1.621 1.00 0.00 H new ATOM 0 HB3 LEU A 65 12.767 -9.957 0.608 1.00 0.00 H new ATOM 0 HG LEU A 65 13.458 -8.387 2.823 1.00 0.00 H new ATOM 0 HD11 LEU A 65 12.939 -9.821 4.777 1.00 0.00 H new ATOM 0 HD12 LEU A 65 11.450 -9.206 4.021 1.00 0.00 H new ATOM 0 HD13 LEU A 65 11.964 -10.886 3.736 1.00 0.00 H new ATOM 0 HD21 LEU A 65 14.949 -10.292 3.374 1.00 0.00 H new ATOM 0 HD22 LEU A 65 13.975 -11.356 2.331 1.00 0.00 H new ATOM 0 HD23 LEU A 65 14.896 -10.010 1.618 1.00 0.00 H new ATOM 264 N GLN A 66 10.820 -9.012 -0.945 1.00 0.00 N ATOM 265 CA GLN A 66 10.438 -9.066 -2.387 1.00 0.00 C ATOM 266 C GLN A 66 10.025 -7.679 -2.886 1.00 0.00 C ATOM 267 O GLN A 66 10.341 -7.289 -3.993 1.00 0.00 O ATOM 268 CB GLN A 66 9.253 -10.031 -2.447 1.00 0.00 C ATOM 269 CG GLN A 66 8.167 -9.569 -1.474 1.00 0.00 C ATOM 270 CD GLN A 66 6.972 -10.521 -1.552 1.00 0.00 C ATOM 271 OE1 GLN A 66 6.265 -10.547 -2.539 1.00 0.00 O ATOM 272 NE2 GLN A 66 6.717 -11.312 -0.546 1.00 0.00 N ATOM 0 H GLN A 66 10.519 -9.814 -0.392 1.00 0.00 H new ATOM 0 HA GLN A 66 11.265 -9.392 -3.017 1.00 0.00 H new ATOM 0 HB2 GLN A 66 8.854 -10.071 -3.461 1.00 0.00 H new ATOM 0 HB3 GLN A 66 9.579 -11.040 -2.192 1.00 0.00 H new ATOM 0 HG2 GLN A 66 8.561 -9.545 -0.458 1.00 0.00 H new ATOM 0 HG3 GLN A 66 7.853 -8.554 -1.718 1.00 0.00 H new ATOM 0 HE21 GLN A 66 7.311 -11.290 0.283 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.924 -11.952 -0.589 1.00 0.00 H new ATOM 281 N SER A 67 9.325 -6.932 -2.079 1.00 0.00 N ATOM 282 CA SER A 67 8.896 -5.570 -2.511 1.00 0.00 C ATOM 283 C SER A 67 8.151 -4.861 -1.369 1.00 0.00 C ATOM 284 O SER A 67 8.722 -4.576 -0.335 1.00 0.00 O ATOM 285 CB SER A 67 7.976 -5.810 -3.708 1.00 0.00 C ATOM 286 OG SER A 67 7.663 -4.565 -4.317 1.00 0.00 O ATOM 0 H SER A 67 9.031 -7.204 -1.141 1.00 0.00 H new ATOM 0 HA SER A 67 9.738 -4.929 -2.774 1.00 0.00 H new ATOM 0 HB2 SER A 67 8.462 -6.468 -4.428 1.00 0.00 H new ATOM 0 HB3 SER A 67 7.063 -6.310 -3.385 1.00 0.00 H new ATOM 0 HG SER A 67 8.487 -4.054 -4.458 1.00 0.00 H new ATOM 292 N TYR A 68 6.886 -4.572 -1.539 1.00 0.00 N ATOM 293 CA TYR A 68 6.126 -3.885 -0.456 1.00 0.00 C ATOM 294 C TYR A 68 4.628 -4.139 -0.626 1.00 0.00 C ATOM 295 O TYR A 68 4.136 -4.290 -1.727 1.00 0.00 O ATOM 296 CB TYR A 68 6.446 -2.402 -0.629 1.00 0.00 C ATOM 297 CG TYR A 68 5.785 -1.886 -1.884 1.00 0.00 C ATOM 298 CD1 TYR A 68 6.460 -1.948 -3.108 1.00 0.00 C ATOM 299 CD2 TYR A 68 4.495 -1.342 -1.823 1.00 0.00 C ATOM 300 CE1 TYR A 68 5.847 -1.469 -4.273 1.00 0.00 C ATOM 301 CE2 TYR A 68 3.882 -0.863 -2.988 1.00 0.00 C ATOM 302 CZ TYR A 68 4.558 -0.927 -4.211 1.00 0.00 C ATOM 303 OH TYR A 68 3.953 -0.455 -5.359 1.00 0.00 O ATOM 0 H TYR A 68 6.349 -4.782 -2.380 1.00 0.00 H new ATOM 0 HA TYR A 68 6.398 -4.244 0.537 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.095 -1.840 0.237 1.00 0.00 H new ATOM 0 HB3 TYR A 68 7.525 -2.256 -0.687 1.00 0.00 H new ATOM 0 HD1 TYR A 68 7.455 -2.366 -3.155 1.00 0.00 H new ATOM 0 HD2 TYR A 68 3.974 -1.292 -0.878 1.00 0.00 H new ATOM 0 HE1 TYR A 68 6.368 -1.518 -5.218 1.00 0.00 H new ATOM 0 HE2 TYR A 68 2.888 -0.444 -2.942 1.00 0.00 H new ATOM 0 HH TYR A 68 3.061 -0.113 -5.142 1.00 0.00 H new ATOM 313 N ILE A 69 3.900 -4.199 0.454 1.00 0.00 N ATOM 314 CA ILE A 69 2.440 -4.454 0.351 1.00 0.00 C ATOM 315 C ILE A 69 1.656 -3.432 1.180 1.00 0.00 C ATOM 316 O ILE A 69 1.885 -3.266 2.361 1.00 0.00 O ATOM 317 CB ILE A 69 2.260 -5.860 0.910 1.00 0.00 C ATOM 318 CG1 ILE A 69 0.793 -6.263 0.813 1.00 0.00 C ATOM 319 CG2 ILE A 69 2.699 -5.895 2.372 1.00 0.00 C ATOM 320 CD1 ILE A 69 0.692 -7.776 0.956 1.00 0.00 C ATOM 0 H ILE A 69 4.255 -4.082 1.403 1.00 0.00 H new ATOM 0 HA ILE A 69 2.071 -4.366 -0.671 1.00 0.00 H new ATOM 0 HB ILE A 69 2.869 -6.556 0.333 1.00 0.00 H new ATOM 0 HG12 ILE A 69 0.213 -5.770 1.593 1.00 0.00 H new ATOM 0 HG13 ILE A 69 0.376 -5.945 -0.143 1.00 0.00 H new ATOM 0 HG21 ILE A 69 2.568 -6.902 2.767 1.00 0.00 H new ATOM 0 HG22 ILE A 69 3.749 -5.610 2.444 1.00 0.00 H new ATOM 0 HG23 ILE A 69 2.094 -5.197 2.950 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -0.353 -8.079 0.889 1.00 0.00 H new ATOM 0 HD12 ILE A 69 1.261 -8.256 0.160 1.00 0.00 H new ATOM 0 HD13 ILE A 69 1.096 -8.078 1.922 1.00 0.00 H new ATOM 332 N CYS A 70 0.740 -2.742 0.564 1.00 0.00 N ATOM 333 CA CYS A 70 -0.056 -1.727 1.295 1.00 0.00 C ATOM 334 C CYS A 70 -1.164 -2.408 2.110 1.00 0.00 C ATOM 335 O CYS A 70 -1.375 -3.602 2.028 1.00 0.00 O ATOM 336 CB CYS A 70 -0.601 -0.838 0.168 1.00 0.00 C ATOM 337 SG CYS A 70 -2.403 -0.613 0.258 1.00 0.00 S ATOM 0 H CYS A 70 0.508 -2.841 -0.424 1.00 0.00 H new ATOM 0 HA CYS A 70 0.511 -1.150 2.026 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -0.115 0.137 0.213 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -0.342 -1.279 -0.794 1.00 0.00 H new ATOM 342 N PHE A 71 -1.867 -1.643 2.891 1.00 0.00 N ATOM 343 CA PHE A 71 -2.967 -2.210 3.722 1.00 0.00 C ATOM 344 C PHE A 71 -4.085 -1.175 3.861 1.00 0.00 C ATOM 345 O PHE A 71 -4.014 -0.274 4.672 1.00 0.00 O ATOM 346 CB PHE A 71 -2.331 -2.501 5.082 1.00 0.00 C ATOM 347 CG PHE A 71 -1.649 -3.847 5.040 1.00 0.00 C ATOM 348 CD1 PHE A 71 -2.407 -5.021 5.134 1.00 0.00 C ATOM 349 CD2 PHE A 71 -0.256 -3.923 4.907 1.00 0.00 C ATOM 350 CE1 PHE A 71 -1.774 -6.269 5.094 1.00 0.00 C ATOM 351 CE2 PHE A 71 0.376 -5.171 4.867 1.00 0.00 C ATOM 352 CZ PHE A 71 -0.382 -6.344 4.962 1.00 0.00 C ATOM 0 H PHE A 71 -1.727 -0.638 2.992 1.00 0.00 H new ATOM 0 HA PHE A 71 -3.405 -3.107 3.284 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -1.609 -1.723 5.332 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -3.093 -2.491 5.861 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -3.480 -4.963 5.237 1.00 0.00 H new ATOM 0 HD2 PHE A 71 0.330 -3.018 4.835 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -2.359 -7.174 5.165 1.00 0.00 H new ATOM 0 HE2 PHE A 71 1.449 -5.229 4.763 1.00 0.00 H new ATOM 0 HZ PHE A 71 0.107 -7.307 4.933 1.00 0.00 H new ATOM 362 N CYS A 72 -5.107 -1.287 3.062 1.00 0.00 N ATOM 363 CA CYS A 72 -6.223 -0.301 3.130 1.00 0.00 C ATOM 364 C CYS A 72 -7.158 -0.623 4.297 1.00 0.00 C ATOM 365 O CYS A 72 -6.789 -1.293 5.241 1.00 0.00 O ATOM 366 CB CYS A 72 -6.972 -0.447 1.803 1.00 0.00 C ATOM 367 SG CYS A 72 -5.792 -0.596 0.437 1.00 0.00 S ATOM 0 H CYS A 72 -5.219 -2.020 2.362 1.00 0.00 H new ATOM 0 HA CYS A 72 -5.854 0.713 3.287 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -7.617 -1.325 1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -7.618 0.417 1.644 1.00 0.00 H new ATOM 372 N LEU A 73 -8.372 -0.147 4.231 1.00 0.00 N ATOM 373 CA LEU A 73 -9.347 -0.418 5.326 1.00 0.00 C ATOM 374 C LEU A 73 -10.438 -1.366 4.817 1.00 0.00 C ATOM 375 O LEU A 73 -10.376 -1.835 3.698 1.00 0.00 O ATOM 376 CB LEU A 73 -9.942 0.950 5.680 1.00 0.00 C ATOM 377 CG LEU A 73 -8.839 2.015 5.686 1.00 0.00 C ATOM 378 CD1 LEU A 73 -9.468 3.402 5.848 1.00 0.00 C ATOM 379 CD2 LEU A 73 -7.882 1.751 6.851 1.00 0.00 C ATOM 0 H LEU A 73 -8.732 0.420 3.463 1.00 0.00 H new ATOM 0 HA LEU A 73 -8.884 -0.890 6.193 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -10.714 1.218 4.959 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -10.421 0.905 6.658 1.00 0.00 H new ATOM 0 HG LEU A 73 -8.289 1.973 4.746 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -8.684 4.159 5.852 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -10.150 3.591 5.019 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -10.018 3.444 6.788 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -7.097 2.508 6.856 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -8.433 1.793 7.791 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -7.433 0.764 6.737 1.00 0.00 H new ATOM 391 N PRO A 74 -11.406 -1.617 5.658 1.00 0.00 N ATOM 392 CA PRO A 74 -12.522 -2.521 5.281 1.00 0.00 C ATOM 393 C PRO A 74 -13.285 -1.955 4.079 1.00 0.00 C ATOM 394 O PRO A 74 -14.102 -2.625 3.480 1.00 0.00 O ATOM 395 CB PRO A 74 -13.412 -2.558 6.524 1.00 0.00 C ATOM 396 CG PRO A 74 -12.574 -2.010 7.637 1.00 0.00 C ATOM 397 CD PRO A 74 -11.554 -1.096 7.016 1.00 0.00 C ATOM 0 HA PRO A 74 -12.180 -3.514 4.987 1.00 0.00 H new ATOM 0 HB2 PRO A 74 -14.312 -1.960 6.380 1.00 0.00 H new ATOM 0 HB3 PRO A 74 -13.737 -3.575 6.743 1.00 0.00 H new ATOM 0 HG2 PRO A 74 -13.192 -1.468 8.353 1.00 0.00 H new ATOM 0 HG3 PRO A 74 -12.086 -2.816 8.184 1.00 0.00 H new ATOM 0 HD2 PRO A 74 -11.893 -0.060 7.013 1.00 0.00 H new ATOM 0 HD3 PRO A 74 -10.610 -1.121 7.560 1.00 0.00 H new ATOM 405 N ALA A 75 -13.025 -0.727 3.726 1.00 0.00 N ATOM 406 CA ALA A 75 -13.735 -0.117 2.565 1.00 0.00 C ATOM 407 C ALA A 75 -13.034 -0.492 1.256 1.00 0.00 C ATOM 408 O ALA A 75 -13.666 -0.699 0.239 1.00 0.00 O ATOM 409 CB ALA A 75 -13.658 1.391 2.801 1.00 0.00 C ATOM 0 H ALA A 75 -12.351 -0.118 4.191 1.00 0.00 H new ATOM 0 HA ALA A 75 -14.765 -0.465 2.483 1.00 0.00 H new ATOM 0 HB1 ALA A 75 -14.160 1.913 1.986 1.00 0.00 H new ATOM 0 HB2 ALA A 75 -14.145 1.637 3.744 1.00 0.00 H new ATOM 0 HB3 ALA A 75 -12.614 1.700 2.841 1.00 0.00 H new ATOM 415 N PHE A 76 -11.732 -0.580 1.272 1.00 0.00 N ATOM 416 CA PHE A 76 -10.995 -0.941 0.028 1.00 0.00 C ATOM 417 C PHE A 76 -10.354 -2.323 0.178 1.00 0.00 C ATOM 418 O PHE A 76 -10.443 -2.948 1.217 1.00 0.00 O ATOM 419 CB PHE A 76 -9.917 0.136 -0.135 1.00 0.00 C ATOM 420 CG PHE A 76 -10.507 1.494 0.164 1.00 0.00 C ATOM 421 CD1 PHE A 76 -10.583 1.948 1.486 1.00 0.00 C ATOM 422 CD2 PHE A 76 -10.977 2.298 -0.881 1.00 0.00 C ATOM 423 CE1 PHE A 76 -11.130 3.206 1.763 1.00 0.00 C ATOM 424 CE2 PHE A 76 -11.524 3.557 -0.604 1.00 0.00 C ATOM 425 CZ PHE A 76 -11.600 4.011 0.719 1.00 0.00 C ATOM 0 H PHE A 76 -11.147 -0.418 2.092 1.00 0.00 H new ATOM 0 HA PHE A 76 -11.654 -0.985 -0.839 1.00 0.00 H new ATOM 0 HB2 PHE A 76 -9.083 -0.065 0.538 1.00 0.00 H new ATOM 0 HB3 PHE A 76 -9.520 0.116 -1.150 1.00 0.00 H new ATOM 0 HD1 PHE A 76 -10.220 1.328 2.292 1.00 0.00 H new ATOM 0 HD2 PHE A 76 -10.918 1.947 -1.901 1.00 0.00 H new ATOM 0 HE1 PHE A 76 -11.189 3.556 2.783 1.00 0.00 H new ATOM 0 HE2 PHE A 76 -11.887 4.178 -1.410 1.00 0.00 H new ATOM 0 HZ PHE A 76 -12.021 4.982 0.933 1.00 0.00 H new ATOM 435 N GLU A 77 -9.710 -2.807 -0.848 1.00 0.00 N ATOM 436 CA GLU A 77 -9.067 -4.150 -0.755 1.00 0.00 C ATOM 437 C GLU A 77 -8.227 -4.424 -2.005 1.00 0.00 C ATOM 438 O GLU A 77 -8.609 -5.189 -2.867 1.00 0.00 O ATOM 439 CB GLU A 77 -10.229 -5.140 -0.663 1.00 0.00 C ATOM 440 CG GLU A 77 -11.205 -4.891 -1.814 1.00 0.00 C ATOM 441 CD GLU A 77 -12.091 -6.124 -2.007 1.00 0.00 C ATOM 442 OE1 GLU A 77 -11.972 -7.044 -1.216 1.00 0.00 O ATOM 443 OE2 GLU A 77 -12.873 -6.126 -2.944 1.00 0.00 O ATOM 0 H GLU A 77 -9.601 -2.333 -1.745 1.00 0.00 H new ATOM 0 HA GLU A 77 -8.396 -4.227 0.101 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -9.854 -6.162 -0.705 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -10.741 -5.028 0.293 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -11.821 -4.017 -1.600 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -10.656 -4.677 -2.731 1.00 0.00 H new ATOM 450 N GLY A 78 -7.083 -3.805 -2.108 1.00 0.00 N ATOM 451 CA GLY A 78 -6.219 -4.031 -3.300 1.00 0.00 C ATOM 452 C GLY A 78 -4.760 -3.756 -2.929 1.00 0.00 C ATOM 453 O GLY A 78 -4.462 -3.289 -1.848 1.00 0.00 O ATOM 0 H GLY A 78 -6.710 -3.153 -1.418 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -6.329 -5.056 -3.654 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -6.528 -3.378 -4.116 1.00 0.00 H new ATOM 457 N ARG A 79 -3.848 -4.040 -3.819 1.00 0.00 N ATOM 458 CA ARG A 79 -2.409 -3.793 -3.516 1.00 0.00 C ATOM 459 C ARG A 79 -2.195 -2.330 -3.121 1.00 0.00 C ATOM 460 O ARG A 79 -1.182 -1.972 -2.554 1.00 0.00 O ATOM 461 CB ARG A 79 -1.668 -4.114 -4.813 1.00 0.00 C ATOM 462 CG ARG A 79 -1.812 -5.605 -5.128 1.00 0.00 C ATOM 463 CD ARG A 79 -0.949 -6.416 -4.160 1.00 0.00 C ATOM 464 NE ARG A 79 -1.394 -7.826 -4.338 1.00 0.00 N ATOM 465 CZ ARG A 79 -1.383 -8.647 -3.324 1.00 0.00 C ATOM 466 NH1 ARG A 79 -2.283 -8.537 -2.385 1.00 0.00 N ATOM 467 NH2 ARG A 79 -0.473 -9.579 -3.248 1.00 0.00 N ATOM 0 H ARG A 79 -4.037 -4.432 -4.742 1.00 0.00 H new ATOM 0 HA ARG A 79 -2.053 -4.401 -2.684 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -2.071 -3.518 -5.632 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -0.614 -3.852 -4.717 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -2.856 -5.907 -5.042 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -1.507 -5.802 -6.156 1.00 0.00 H new ATOM 0 HD2 ARG A 79 0.111 -6.305 -4.388 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -1.091 -6.084 -3.131 1.00 0.00 H new ATOM 0 HE ARG A 79 -1.707 -8.150 -5.253 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -2.995 -7.809 -2.444 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -2.274 -9.179 -1.592 1.00 0.00 H new ATOM 0 HH21 ARG A 79 0.230 -9.666 -3.982 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -0.465 -10.220 -2.455 1.00 0.00 H new ATOM 481 N ASN A 80 -3.141 -1.483 -3.414 1.00 0.00 N ATOM 482 CA ASN A 80 -2.996 -0.043 -3.056 1.00 0.00 C ATOM 483 C ASN A 80 -4.380 0.590 -2.896 1.00 0.00 C ATOM 484 O ASN A 80 -4.574 1.760 -3.156 1.00 0.00 O ATOM 485 CB ASN A 80 -2.256 0.582 -4.237 1.00 0.00 C ATOM 486 CG ASN A 80 -0.749 0.428 -4.026 1.00 0.00 C ATOM 487 OD1 ASN A 80 -0.231 0.787 -2.990 1.00 0.00 O ATOM 488 ND2 ASN A 80 -0.023 -0.101 -4.970 1.00 0.00 N ATOM 0 H ASN A 80 -4.011 -1.726 -3.887 1.00 0.00 H new ATOM 0 HA ASN A 80 -2.462 0.105 -2.117 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.556 0.098 -5.167 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -2.517 1.637 -4.328 1.00 0.00 H new ATOM 0 HD21 ASN A 80 0.982 -0.214 -4.838 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -0.460 -0.403 -5.841 1.00 0.00 H new ATOM 495 N CYS A 81 -5.347 -0.185 -2.481 1.00 0.00 N ATOM 496 CA CYS A 81 -6.729 0.358 -2.313 1.00 0.00 C ATOM 497 C CYS A 81 -7.318 0.709 -3.680 1.00 0.00 C ATOM 498 O CYS A 81 -8.383 1.287 -3.780 1.00 0.00 O ATOM 499 CB CYS A 81 -6.587 1.618 -1.454 1.00 0.00 C ATOM 500 SG CYS A 81 -5.428 1.313 -0.098 1.00 0.00 S ATOM 0 H CYS A 81 -5.240 -1.173 -2.250 1.00 0.00 H new ATOM 0 HA CYS A 81 -7.395 -0.367 -1.844 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -6.234 2.448 -2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -7.559 1.908 -1.055 1.00 0.00 H new ATOM 505 N GLU A 82 -6.633 0.364 -4.735 1.00 0.00 N ATOM 506 CA GLU A 82 -7.149 0.675 -6.097 1.00 0.00 C ATOM 507 C GLU A 82 -8.410 -0.151 -6.378 1.00 0.00 C ATOM 508 O GLU A 82 -9.083 0.044 -7.370 1.00 0.00 O ATOM 509 CB GLU A 82 -6.002 0.292 -7.042 1.00 0.00 C ATOM 510 CG GLU A 82 -6.554 -0.103 -8.416 1.00 0.00 C ATOM 511 CD GLU A 82 -5.411 -0.597 -9.304 1.00 0.00 C ATOM 512 OE1 GLU A 82 -4.271 -0.298 -8.990 1.00 0.00 O ATOM 513 OE2 GLU A 82 -5.697 -1.266 -10.285 1.00 0.00 O ATOM 0 H GLU A 82 -5.736 -0.121 -4.712 1.00 0.00 H new ATOM 0 HA GLU A 82 -7.434 1.720 -6.218 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -5.313 1.130 -7.147 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -5.434 -0.537 -6.619 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -7.307 -0.884 -8.306 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -7.046 0.751 -8.881 1.00 0.00 H new ATOM 520 N THR A 83 -8.736 -1.069 -5.510 1.00 0.00 N ATOM 521 CA THR A 83 -9.953 -1.902 -5.725 1.00 0.00 C ATOM 522 C THR A 83 -11.039 -1.518 -4.717 1.00 0.00 C ATOM 523 O THR A 83 -11.494 -2.335 -3.940 1.00 0.00 O ATOM 524 CB THR A 83 -9.493 -3.343 -5.499 1.00 0.00 C ATOM 525 OG1 THR A 83 -8.604 -3.724 -6.539 1.00 0.00 O ATOM 526 CG2 THR A 83 -10.708 -4.271 -5.497 1.00 0.00 C ATOM 0 H THR A 83 -8.212 -1.278 -4.660 1.00 0.00 H new ATOM 0 HA THR A 83 -10.379 -1.764 -6.719 1.00 0.00 H new ATOM 0 HB THR A 83 -8.980 -3.416 -4.540 1.00 0.00 H new ATOM 0 HG1 THR A 83 -8.307 -4.647 -6.394 1.00 0.00 H new ATOM 0 HG21 THR A 83 -10.381 -5.298 -5.336 1.00 0.00 H new ATOM 0 HG22 THR A 83 -11.389 -3.977 -4.698 1.00 0.00 H new ATOM 0 HG23 THR A 83 -11.222 -4.200 -6.456 1.00 0.00 H new ATOM 534 N HIS A 84 -11.457 -0.283 -4.722 1.00 0.00 N ATOM 535 CA HIS A 84 -12.513 0.153 -3.763 1.00 0.00 C ATOM 536 C HIS A 84 -13.648 -0.874 -3.724 1.00 0.00 C ATOM 537 O HIS A 84 -14.288 -1.145 -4.720 1.00 0.00 O ATOM 538 CB HIS A 84 -13.015 1.490 -4.309 1.00 0.00 C ATOM 539 CG HIS A 84 -14.309 1.854 -3.635 1.00 0.00 C ATOM 540 ND1 HIS A 84 -15.451 2.176 -4.353 1.00 0.00 N ATOM 541 CD2 HIS A 84 -14.659 1.953 -2.312 1.00 0.00 C ATOM 542 CE1 HIS A 84 -16.425 2.449 -3.465 1.00 0.00 C ATOM 543 NE2 HIS A 84 -15.995 2.328 -2.206 1.00 0.00 N ATOM 0 H HIS A 84 -11.113 0.445 -5.349 1.00 0.00 H new ATOM 0 HA HIS A 84 -12.135 0.246 -2.745 1.00 0.00 H new ATOM 0 HB2 HIS A 84 -12.271 2.268 -4.136 1.00 0.00 H new ATOM 0 HB3 HIS A 84 -13.161 1.423 -5.387 1.00 0.00 H new ATOM 0 HD2 HIS A 84 -13.997 1.768 -1.479 1.00 0.00 H new ATOM 0 HE1 HIS A 84 -17.431 2.731 -3.737 1.00 0.00 H new ATOM 0 HE2 HIS A 84 -16.531 2.478 -1.351 1.00 0.00 H new ATOM 551 N LYS A 85 -13.902 -1.448 -2.580 1.00 0.00 N ATOM 552 CA LYS A 85 -14.995 -2.456 -2.477 1.00 0.00 C ATOM 553 C LYS A 85 -16.308 -1.868 -2.999 1.00 0.00 C ATOM 554 O LYS A 85 -16.795 -0.927 -2.393 1.00 0.00 O ATOM 555 CB LYS A 85 -15.104 -2.771 -0.985 1.00 0.00 C ATOM 556 CG LYS A 85 -13.791 -3.386 -0.495 1.00 0.00 C ATOM 557 CD LYS A 85 -13.827 -3.519 1.028 1.00 0.00 C ATOM 558 CE LYS A 85 -13.491 -4.960 1.421 1.00 0.00 C ATOM 559 NZ LYS A 85 -14.691 -5.447 2.157 1.00 0.00 N ATOM 560 OXT LYS A 85 -16.804 -2.368 -3.996 1.00 0.00 O ATOM 0 H LYS A 85 -13.400 -1.262 -1.712 1.00 0.00 H new ATOM 0 HA LYS A 85 -14.790 -3.349 -3.068 1.00 0.00 H new ATOM 0 HB2 LYS A 85 -15.323 -1.861 -0.426 1.00 0.00 H new ATOM 0 HB3 LYS A 85 -15.929 -3.461 -0.808 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -13.642 -4.364 -0.953 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -12.950 -2.762 -0.796 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -13.113 -2.831 1.481 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -14.813 -3.248 1.404 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -13.291 -5.573 0.542 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -12.600 -5.001 2.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -14.466 -6.344 2.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -14.973 -4.741 2.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -15.472 -5.596 1.487 1.00 0.00 H new TER 574 LYS A 85