USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 289 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 68 TYR OH : rot 15:sc= -0.677 USER MOD Set 1.2: A 80 ASN : amide:sc= -1.47 K(o=-2.2,f=-0.76) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -4.76 K(o=-4.8,f=-9.6!) USER MOD Single : A 52 SER OG : rot -51:sc= 0.00448 USER MOD Single : A 53 SER OG : rot -63:sc= 0.636 USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=-0.08) USER MOD Single : A 57 ASN : amide:sc= -3.18 K(o=-3.2,f=-2.6) 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= -0.259 X(o=-0.26,f=0.13) USER MOD Single : A 66 GLN : amide:sc= -1.01 K(o=-1,f=-3!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0128 USER MOD Single : A 84 HIS : no HD1:sc= -3.16 K(o=-3.2,f=-4.2!) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 SER OG : rot 54:sc= 0.757 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -5.517 -19.088 -7.139 1.00 0.00 N ATOM 2 CA SER A 45 -5.879 -17.862 -6.370 1.00 0.00 C ATOM 3 C SER A 45 -6.135 -16.694 -7.326 1.00 0.00 C ATOM 4 O SER A 45 -7.075 -15.941 -7.160 1.00 0.00 O ATOM 5 CB SER A 45 -4.666 -17.577 -5.486 1.00 0.00 C ATOM 6 OG SER A 45 -4.921 -16.422 -4.698 1.00 0.00 O ATOM 0 HA SER A 45 -6.788 -17.995 -5.783 1.00 0.00 H new ATOM 0 HB2 SER A 45 -4.461 -18.433 -4.842 1.00 0.00 H new ATOM 0 HB3 SER A 45 -3.780 -17.423 -6.102 1.00 0.00 H new ATOM 0 HG SER A 45 -4.145 -16.237 -4.128 1.00 0.00 H new ATOM 14 N ASP A 46 -5.301 -16.542 -8.324 1.00 0.00 N ATOM 15 CA ASP A 46 -5.487 -15.423 -9.299 1.00 0.00 C ATOM 16 C ASP A 46 -4.896 -15.802 -10.661 1.00 0.00 C ATOM 17 O ASP A 46 -4.062 -16.683 -10.760 1.00 0.00 O ATOM 18 CB ASP A 46 -4.736 -14.231 -8.692 1.00 0.00 C ATOM 19 CG ASP A 46 -3.261 -14.589 -8.483 1.00 0.00 C ATOM 20 OD1 ASP A 46 -2.483 -14.365 -9.396 1.00 0.00 O ATOM 21 OD2 ASP A 46 -2.937 -15.080 -7.415 1.00 0.00 O ATOM 0 H ASP A 46 -4.499 -17.145 -8.506 1.00 0.00 H new ATOM 0 HA ASP A 46 -6.539 -15.193 -9.466 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -4.819 -13.366 -9.350 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -5.189 -13.952 -7.741 1.00 0.00 H new ATOM 26 N GLY A 47 -5.324 -15.143 -11.706 1.00 0.00 N ATOM 27 CA GLY A 47 -4.795 -15.456 -13.066 1.00 0.00 C ATOM 28 C GLY A 47 -3.425 -14.799 -13.246 1.00 0.00 C ATOM 29 O GLY A 47 -2.777 -14.427 -12.286 1.00 0.00 O ATOM 0 H GLY A 47 -6.020 -14.398 -11.675 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -4.712 -16.535 -13.196 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -5.486 -15.095 -13.828 1.00 0.00 H new ATOM 33 N ASP A 48 -2.985 -14.653 -14.470 1.00 0.00 N ATOM 34 CA ASP A 48 -1.656 -14.019 -14.724 1.00 0.00 C ATOM 35 C ASP A 48 -1.841 -12.583 -15.220 1.00 0.00 C ATOM 36 O ASP A 48 -1.867 -12.328 -16.410 1.00 0.00 O ATOM 37 CB ASP A 48 -1.005 -14.881 -15.805 1.00 0.00 C ATOM 38 CG ASP A 48 0.498 -14.990 -15.538 1.00 0.00 C ATOM 39 OD1 ASP A 48 1.068 -14.018 -15.068 1.00 0.00 O ATOM 40 OD2 ASP A 48 1.053 -16.042 -15.805 1.00 0.00 O ATOM 0 H ASP A 48 -3.490 -14.946 -15.306 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.045 -13.967 -13.823 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -1.456 -15.873 -15.814 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -1.179 -14.443 -16.788 1.00 0.00 H new ATOM 45 N GLN A 49 -1.967 -11.646 -14.316 1.00 0.00 N ATOM 46 CA GLN A 49 -2.148 -10.222 -14.726 1.00 0.00 C ATOM 47 C GLN A 49 -0.786 -9.559 -14.944 1.00 0.00 C ATOM 48 O GLN A 49 -0.613 -8.757 -15.842 1.00 0.00 O ATOM 49 CB GLN A 49 -2.884 -9.563 -13.559 1.00 0.00 C ATOM 50 CG GLN A 49 -4.310 -10.111 -13.480 1.00 0.00 C ATOM 51 CD GLN A 49 -4.309 -11.432 -12.708 1.00 0.00 C ATOM 52 OE1 GLN A 49 -4.812 -12.428 -13.185 1.00 0.00 O ATOM 53 NE2 GLN A 49 -3.759 -11.481 -11.525 1.00 0.00 N ATOM 0 H GLN A 49 -1.952 -11.807 -13.309 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.701 -10.128 -15.661 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.356 -9.758 -12.626 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.906 -8.481 -13.693 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.961 -9.390 -12.986 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.708 -10.264 -14.483 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.336 -10.644 -11.124 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.752 -12.356 -11.002 1.00 0.00 H new ATOM 62 N CYS A 50 0.180 -9.892 -14.127 1.00 0.00 N ATOM 63 CA CYS A 50 1.537 -9.290 -14.275 1.00 0.00 C ATOM 64 C CYS A 50 2.472 -10.264 -14.998 1.00 0.00 C ATOM 65 O CYS A 50 3.555 -10.563 -14.531 1.00 0.00 O ATOM 66 CB CYS A 50 2.018 -9.044 -12.845 1.00 0.00 C ATOM 67 SG CYS A 50 3.587 -8.146 -12.881 1.00 0.00 S ATOM 0 H CYS A 50 0.086 -10.558 -13.360 1.00 0.00 H new ATOM 0 HA CYS A 50 1.521 -8.372 -14.863 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.272 -8.472 -12.293 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.142 -9.993 -12.324 1.00 0.00 H new ATOM 72 N ALA A 51 2.056 -10.763 -16.135 1.00 0.00 N ATOM 73 CA ALA A 51 2.909 -11.723 -16.897 1.00 0.00 C ATOM 74 C ALA A 51 3.882 -10.966 -17.806 1.00 0.00 C ATOM 75 O ALA A 51 5.085 -11.132 -17.715 1.00 0.00 O ATOM 76 CB ALA A 51 1.930 -12.549 -17.731 1.00 0.00 C ATOM 0 H ALA A 51 1.159 -10.545 -16.569 1.00 0.00 H new ATOM 0 HA ALA A 51 3.513 -12.348 -16.239 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.482 -13.280 -18.322 1.00 0.00 H new ATOM 0 HB2 ALA A 51 1.235 -13.067 -17.070 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.374 -11.890 -18.397 1.00 0.00 H new ATOM 82 N SER A 52 3.370 -10.141 -18.684 1.00 0.00 N ATOM 83 CA SER A 52 4.259 -9.373 -19.608 1.00 0.00 C ATOM 84 C SER A 52 4.496 -7.958 -19.071 1.00 0.00 C ATOM 85 O SER A 52 4.769 -7.039 -19.821 1.00 0.00 O ATOM 86 CB SER A 52 3.501 -9.323 -20.933 1.00 0.00 C ATOM 87 OG SER A 52 4.424 -9.108 -21.993 1.00 0.00 O ATOM 0 H SER A 52 2.372 -9.966 -18.801 1.00 0.00 H new ATOM 0 HA SER A 52 5.240 -9.837 -19.714 1.00 0.00 H new ATOM 0 HB2 SER A 52 2.959 -10.255 -21.091 1.00 0.00 H new ATOM 0 HB3 SER A 52 2.761 -8.523 -20.912 1.00 0.00 H new ATOM 0 HG SER A 52 4.989 -8.336 -21.783 1.00 0.00 H new ATOM 93 N SER A 53 4.397 -7.773 -17.775 1.00 0.00 N ATOM 94 CA SER A 53 4.617 -6.416 -17.172 1.00 0.00 C ATOM 95 C SER A 53 3.759 -5.351 -17.882 1.00 0.00 C ATOM 96 O SER A 53 4.251 -4.638 -18.734 1.00 0.00 O ATOM 97 CB SER A 53 6.106 -6.124 -17.368 1.00 0.00 C ATOM 98 OG SER A 53 6.341 -4.734 -17.182 1.00 0.00 O ATOM 0 H SER A 53 4.172 -8.508 -17.104 1.00 0.00 H new ATOM 0 HA SER A 53 4.331 -6.393 -16.121 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.698 -6.703 -16.659 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.419 -6.427 -18.367 1.00 0.00 H new ATOM 0 HG SER A 53 5.863 -4.226 -17.871 1.00 0.00 H new ATOM 104 N PRO A 54 2.498 -5.272 -17.512 1.00 0.00 N ATOM 105 CA PRO A 54 1.592 -4.276 -18.138 1.00 0.00 C ATOM 106 C PRO A 54 1.920 -2.856 -17.652 1.00 0.00 C ATOM 107 O PRO A 54 1.537 -1.882 -18.272 1.00 0.00 O ATOM 108 CB PRO A 54 0.206 -4.702 -17.666 1.00 0.00 C ATOM 109 CG PRO A 54 0.439 -5.450 -16.393 1.00 0.00 C ATOM 110 CD PRO A 54 1.802 -6.083 -16.496 1.00 0.00 C ATOM 0 HA PRO A 54 1.680 -4.249 -19.224 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.437 -3.837 -17.503 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.287 -5.331 -18.408 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.390 -4.778 -15.536 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.329 -6.210 -16.246 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.326 -6.060 -15.540 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.735 -7.128 -16.798 1.00 0.00 H new ATOM 118 N CYS A 55 2.621 -2.732 -16.551 1.00 0.00 N ATOM 119 CA CYS A 55 2.969 -1.371 -16.025 1.00 0.00 C ATOM 120 C CYS A 55 3.806 -0.609 -17.059 1.00 0.00 C ATOM 121 O CYS A 55 4.812 -1.100 -17.533 1.00 0.00 O ATOM 122 CB CYS A 55 3.791 -1.613 -14.753 1.00 0.00 C ATOM 123 SG CYS A 55 2.836 -2.593 -13.562 1.00 0.00 S ATOM 0 H CYS A 55 2.968 -3.512 -15.993 1.00 0.00 H new ATOM 0 HA CYS A 55 2.079 -0.776 -15.820 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.716 -2.133 -15.003 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.072 -0.659 -14.307 1.00 0.00 H new ATOM 128 N GLN A 56 3.394 0.584 -17.410 1.00 0.00 N ATOM 129 CA GLN A 56 4.163 1.380 -18.417 1.00 0.00 C ATOM 130 C GLN A 56 5.192 2.281 -17.725 1.00 0.00 C ATOM 131 O GLN A 56 5.399 2.203 -16.530 1.00 0.00 O ATOM 132 CB GLN A 56 3.112 2.227 -19.137 1.00 0.00 C ATOM 133 CG GLN A 56 2.150 1.315 -19.906 1.00 0.00 C ATOM 134 CD GLN A 56 2.574 1.243 -21.374 1.00 0.00 C ATOM 135 OE1 GLN A 56 3.572 0.634 -21.702 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.850 1.845 -22.278 1.00 0.00 N ATOM 0 H GLN A 56 2.559 1.041 -17.043 1.00 0.00 H new ATOM 0 HA GLN A 56 4.719 0.741 -19.103 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.559 2.828 -18.415 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.598 2.920 -19.824 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.150 0.317 -19.468 1.00 0.00 H new ATOM 0 HG3 GLN A 56 1.132 1.696 -19.829 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.012 2.357 -22.002 1.00 0.00 H new ATOM 0 HE22 GLN A 56 2.123 1.804 -23.260 1.00 0.00 H new ATOM 145 N ASN A 57 5.831 3.142 -18.479 1.00 0.00 N ATOM 146 CA ASN A 57 6.855 4.074 -17.898 1.00 0.00 C ATOM 147 C ASN A 57 7.927 3.310 -17.110 1.00 0.00 C ATOM 148 O ASN A 57 8.592 3.868 -16.258 1.00 0.00 O ATOM 149 CB ASN A 57 6.073 5.016 -16.976 1.00 0.00 C ATOM 150 CG ASN A 57 5.237 5.975 -17.824 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.774 6.783 -18.556 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.935 5.918 -17.760 1.00 0.00 N ATOM 0 H ASN A 57 5.687 3.242 -19.484 1.00 0.00 H new ATOM 0 HA ASN A 57 7.386 4.616 -18.681 1.00 0.00 H new ATOM 0 HB2 ASN A 57 5.427 4.441 -16.313 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.760 5.577 -16.343 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.368 6.551 -18.324 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.484 5.240 -17.146 1.00 0.00 H new ATOM 159 N GLY A 58 8.107 2.044 -17.395 1.00 0.00 N ATOM 160 CA GLY A 58 9.146 1.247 -16.672 1.00 0.00 C ATOM 161 C GLY A 58 8.835 1.219 -15.176 1.00 0.00 C ATOM 162 O GLY A 58 9.718 1.337 -14.349 1.00 0.00 O ATOM 0 H GLY A 58 7.579 1.527 -18.098 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.175 0.231 -17.065 1.00 0.00 H new ATOM 0 HA3 GLY A 58 10.131 1.682 -16.839 1.00 0.00 H new ATOM 166 N GLY A 59 7.585 1.060 -14.826 1.00 0.00 N ATOM 167 CA GLY A 59 7.207 1.020 -13.382 1.00 0.00 C ATOM 168 C GLY A 59 7.395 -0.399 -12.843 1.00 0.00 C ATOM 169 O GLY A 59 7.683 -1.320 -13.585 1.00 0.00 O ATOM 0 H GLY A 59 6.808 0.956 -15.479 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.821 1.720 -12.815 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.170 1.333 -13.258 1.00 0.00 H new ATOM 173 N SER A 60 7.230 -0.582 -11.557 1.00 0.00 N ATOM 174 CA SER A 60 7.392 -1.941 -10.961 1.00 0.00 C ATOM 175 C SER A 60 6.034 -2.645 -10.894 1.00 0.00 C ATOM 176 O SER A 60 5.088 -2.133 -10.324 1.00 0.00 O ATOM 177 CB SER A 60 7.953 -1.696 -9.559 1.00 0.00 C ATOM 178 OG SER A 60 7.698 -2.830 -8.739 1.00 0.00 O ATOM 0 H SER A 60 6.989 0.154 -10.893 1.00 0.00 H new ATOM 0 HA SER A 60 8.051 -2.581 -11.549 1.00 0.00 H new ATOM 0 HB2 SER A 60 9.025 -1.507 -9.613 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.495 -0.808 -9.123 1.00 0.00 H new ATOM 0 HG SER A 60 8.059 -2.673 -7.842 1.00 0.00 H new ATOM 184 N CYS A 61 5.932 -3.809 -11.482 1.00 0.00 N ATOM 185 CA CYS A 61 4.635 -4.552 -11.471 1.00 0.00 C ATOM 186 C CYS A 61 4.583 -5.528 -10.292 1.00 0.00 C ATOM 187 O CYS A 61 5.535 -6.233 -10.012 1.00 0.00 O ATOM 188 CB CYS A 61 4.610 -5.306 -12.803 1.00 0.00 C ATOM 189 SG CYS A 61 3.047 -6.202 -12.973 1.00 0.00 S ATOM 0 H CYS A 61 6.694 -4.279 -11.971 1.00 0.00 H new ATOM 0 HA CYS A 61 3.778 -3.888 -11.358 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.730 -4.606 -13.630 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.446 -6.003 -12.852 1.00 0.00 H new ATOM 194 N LYS A 62 3.467 -5.577 -9.609 1.00 0.00 N ATOM 195 CA LYS A 62 3.326 -6.508 -8.452 1.00 0.00 C ATOM 196 C LYS A 62 2.022 -7.301 -8.582 1.00 0.00 C ATOM 197 O LYS A 62 0.991 -6.759 -8.935 1.00 0.00 O ATOM 198 CB LYS A 62 3.287 -5.604 -7.217 1.00 0.00 C ATOM 199 CG LYS A 62 4.651 -5.622 -6.521 1.00 0.00 C ATOM 200 CD LYS A 62 4.457 -5.473 -5.011 1.00 0.00 C ATOM 201 CE LYS A 62 5.650 -6.091 -4.280 1.00 0.00 C ATOM 202 NZ LYS A 62 5.448 -5.737 -2.847 1.00 0.00 N ATOM 0 H LYS A 62 2.644 -5.008 -9.806 1.00 0.00 H new ATOM 0 HA LYS A 62 4.139 -7.232 -8.396 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.030 -4.586 -7.508 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.513 -5.944 -6.530 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.171 -6.554 -6.741 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.275 -4.812 -6.900 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.362 -4.419 -4.748 1.00 0.00 H new ATOM 0 HD3 LYS A 62 3.534 -5.963 -4.702 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.682 -7.172 -4.419 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.593 -5.693 -4.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.228 -6.127 -2.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.429 -4.702 -2.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.546 -6.135 -2.515 1.00 0.00 H new ATOM 216 N ASP A 63 2.063 -8.579 -8.306 1.00 0.00 N ATOM 217 CA ASP A 63 0.828 -9.415 -8.420 1.00 0.00 C ATOM 218 C ASP A 63 -0.095 -9.176 -7.218 1.00 0.00 C ATOM 219 O ASP A 63 0.338 -9.180 -6.082 1.00 0.00 O ATOM 220 CB ASP A 63 1.322 -10.867 -8.448 1.00 0.00 C ATOM 221 CG ASP A 63 2.102 -11.183 -7.167 1.00 0.00 C ATOM 222 OD1 ASP A 63 1.480 -11.611 -6.208 1.00 0.00 O ATOM 223 OD2 ASP A 63 3.307 -10.990 -7.167 1.00 0.00 O ATOM 0 H ASP A 63 2.899 -9.081 -8.006 1.00 0.00 H new ATOM 0 HA ASP A 63 0.250 -9.170 -9.311 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.475 -11.546 -8.544 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.958 -11.026 -9.319 1.00 0.00 H new ATOM 228 N GLN A 64 -1.364 -8.969 -7.468 1.00 0.00 N ATOM 229 CA GLN A 64 -2.326 -8.731 -6.351 1.00 0.00 C ATOM 230 C GLN A 64 -3.656 -9.429 -6.643 1.00 0.00 C ATOM 231 O GLN A 64 -4.554 -8.855 -7.228 1.00 0.00 O ATOM 232 CB GLN A 64 -2.518 -7.214 -6.307 1.00 0.00 C ATOM 233 CG GLN A 64 -1.343 -6.567 -5.570 1.00 0.00 C ATOM 234 CD GLN A 64 -1.352 -7.005 -4.104 1.00 0.00 C ATOM 235 OE1 GLN A 64 -0.561 -7.836 -3.702 1.00 0.00 O ATOM 236 NE2 GLN A 64 -2.221 -6.480 -3.283 1.00 0.00 N ATOM 0 H GLN A 64 -1.775 -8.955 -8.401 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.961 -9.123 -5.402 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -2.588 -6.817 -7.320 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.454 -6.971 -5.804 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.403 -6.855 -6.040 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.413 -5.481 -5.636 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -2.885 -5.783 -3.620 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -2.236 -6.767 -2.304 1.00 0.00 H new ATOM 245 N LEU A 65 -3.791 -10.670 -6.234 1.00 0.00 N ATOM 246 CA LEU A 65 -5.064 -11.428 -6.479 1.00 0.00 C ATOM 247 C LEU A 65 -5.427 -11.402 -7.972 1.00 0.00 C ATOM 248 O LEU A 65 -4.576 -11.219 -8.821 1.00 0.00 O ATOM 249 CB LEU A 65 -6.136 -10.707 -5.640 1.00 0.00 C ATOM 250 CG LEU A 65 -6.778 -11.695 -4.660 1.00 0.00 C ATOM 251 CD1 LEU A 65 -7.086 -10.981 -3.342 1.00 0.00 C ATOM 252 CD2 LEU A 65 -8.078 -12.239 -5.257 1.00 0.00 C ATOM 0 H LEU A 65 -3.070 -11.194 -5.738 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.974 -12.478 -6.199 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.686 -9.878 -5.093 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.898 -10.282 -6.294 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.089 -12.519 -4.476 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -7.543 -11.684 -2.645 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -6.162 -10.594 -2.913 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -7.773 -10.156 -3.527 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -8.533 -12.941 -4.559 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -8.766 -11.414 -5.442 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -7.862 -12.749 -6.196 1.00 0.00 H new ATOM 264 N GLN A 66 -6.684 -11.589 -8.293 1.00 0.00 N ATOM 265 CA GLN A 66 -7.112 -11.580 -9.731 1.00 0.00 C ATOM 266 C GLN A 66 -6.673 -10.283 -10.425 1.00 0.00 C ATOM 267 O GLN A 66 -6.533 -10.237 -11.633 1.00 0.00 O ATOM 268 CB GLN A 66 -8.640 -11.673 -9.696 1.00 0.00 C ATOM 269 CG GLN A 66 -9.132 -12.456 -10.914 1.00 0.00 C ATOM 270 CD GLN A 66 -9.289 -13.932 -10.544 1.00 0.00 C ATOM 271 OE1 GLN A 66 -8.631 -14.419 -9.646 1.00 0.00 O ATOM 272 NE2 GLN A 66 -10.139 -14.671 -11.204 1.00 0.00 N ATOM 0 H GLN A 66 -7.435 -11.748 -7.621 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.662 -12.401 -10.289 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.964 -12.165 -8.779 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -9.076 -10.674 -9.693 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -10.085 -12.053 -11.258 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -8.426 -12.350 -11.737 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -10.692 -14.263 -11.958 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -10.250 -15.656 -10.966 1.00 0.00 H new ATOM 281 N SER A 67 -6.455 -9.234 -9.671 1.00 0.00 N ATOM 282 CA SER A 67 -6.025 -7.942 -10.283 1.00 0.00 C ATOM 283 C SER A 67 -4.524 -7.729 -10.067 1.00 0.00 C ATOM 284 O SER A 67 -3.826 -8.610 -9.598 1.00 0.00 O ATOM 285 CB SER A 67 -6.830 -6.869 -9.552 1.00 0.00 C ATOM 286 OG SER A 67 -8.214 -7.180 -9.638 1.00 0.00 O ATOM 0 H SER A 67 -6.557 -9.218 -8.656 1.00 0.00 H new ATOM 0 HA SER A 67 -6.198 -7.917 -11.359 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.522 -6.815 -8.508 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.637 -5.891 -9.992 1.00 0.00 H new ATOM 0 HG SER A 67 -8.733 -6.494 -9.168 1.00 0.00 H new ATOM 292 N TYR A 68 -4.025 -6.567 -10.404 1.00 0.00 N ATOM 293 CA TYR A 68 -2.568 -6.288 -10.220 1.00 0.00 C ATOM 294 C TYR A 68 -2.360 -4.852 -9.730 1.00 0.00 C ATOM 295 O TYR A 68 -3.292 -4.074 -9.648 1.00 0.00 O ATOM 296 CB TYR A 68 -1.932 -6.482 -11.604 1.00 0.00 C ATOM 297 CG TYR A 68 -2.588 -5.566 -12.614 1.00 0.00 C ATOM 298 CD1 TYR A 68 -3.711 -6.000 -13.327 1.00 0.00 C ATOM 299 CD2 TYR A 68 -2.070 -4.284 -12.834 1.00 0.00 C ATOM 300 CE1 TYR A 68 -4.318 -5.151 -14.261 1.00 0.00 C ATOM 301 CE2 TYR A 68 -2.676 -3.436 -13.767 1.00 0.00 C ATOM 302 CZ TYR A 68 -3.800 -3.869 -14.481 1.00 0.00 C ATOM 303 OH TYR A 68 -4.398 -3.032 -15.402 1.00 0.00 O ATOM 0 H TYR A 68 -4.565 -5.797 -10.800 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.120 -6.947 -9.477 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.863 -6.274 -11.554 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.040 -7.520 -11.920 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -4.110 -6.989 -13.157 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -1.203 -3.950 -12.284 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -5.185 -5.485 -14.811 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -2.277 -2.447 -13.937 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.286 -3.379 -15.631 1.00 0.00 H new ATOM 313 N ILE A 69 -1.141 -4.501 -9.413 1.00 0.00 N ATOM 314 CA ILE A 69 -0.855 -3.117 -8.935 1.00 0.00 C ATOM 315 C ILE A 69 0.471 -2.624 -9.525 1.00 0.00 C ATOM 316 O ILE A 69 1.511 -3.220 -9.316 1.00 0.00 O ATOM 317 CB ILE A 69 -0.775 -3.231 -7.406 1.00 0.00 C ATOM 318 CG1 ILE A 69 -0.500 -1.852 -6.803 1.00 0.00 C ATOM 319 CG2 ILE A 69 0.349 -4.193 -7.007 1.00 0.00 C ATOM 320 CD1 ILE A 69 -0.597 -1.933 -5.278 1.00 0.00 C ATOM 0 H ILE A 69 -0.329 -5.116 -9.465 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.618 -2.401 -9.241 1.00 0.00 H new ATOM 0 HB ILE A 69 -1.724 -3.614 -7.030 1.00 0.00 H new ATOM 0 HG12 ILE A 69 0.491 -1.506 -7.097 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.218 -1.126 -7.186 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.397 -4.266 -5.921 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.151 -5.178 -7.429 1.00 0.00 H new ATOM 0 HG23 ILE A 69 1.300 -3.820 -7.388 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -0.401 -0.951 -4.848 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -1.597 -2.260 -4.994 1.00 0.00 H new ATOM 0 HD13 ILE A 69 0.138 -2.646 -4.904 1.00 0.00 H new ATOM 332 N CYS A 70 0.437 -1.544 -10.265 1.00 0.00 N ATOM 333 CA CYS A 70 1.693 -1.014 -10.873 1.00 0.00 C ATOM 334 C CYS A 70 2.315 0.048 -9.962 1.00 0.00 C ATOM 335 O CYS A 70 1.639 0.933 -9.473 1.00 0.00 O ATOM 336 CB CYS A 70 1.268 -0.383 -12.201 1.00 0.00 C ATOM 337 SG CYS A 70 1.041 -1.670 -13.454 1.00 0.00 S ATOM 0 H CYS A 70 -0.405 -1.008 -10.473 1.00 0.00 H new ATOM 0 HA CYS A 70 2.437 -1.798 -11.013 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.341 0.174 -12.068 1.00 0.00 H new ATOM 0 HB3 CYS A 70 2.023 0.330 -12.533 1.00 0.00 H new ATOM 342 N PHE A 71 3.600 -0.033 -9.746 1.00 0.00 N ATOM 343 CA PHE A 71 4.287 0.972 -8.882 1.00 0.00 C ATOM 344 C PHE A 71 5.129 1.902 -9.758 1.00 0.00 C ATOM 345 O PHE A 71 6.345 1.870 -9.730 1.00 0.00 O ATOM 346 CB PHE A 71 5.173 0.152 -7.943 1.00 0.00 C ATOM 347 CG PHE A 71 4.336 -0.398 -6.813 1.00 0.00 C ATOM 348 CD1 PHE A 71 3.985 0.427 -5.738 1.00 0.00 C ATOM 349 CD2 PHE A 71 3.913 -1.731 -6.841 1.00 0.00 C ATOM 350 CE1 PHE A 71 3.209 -0.084 -4.689 1.00 0.00 C ATOM 351 CE2 PHE A 71 3.137 -2.242 -5.794 1.00 0.00 C ATOM 352 CZ PHE A 71 2.786 -1.418 -4.717 1.00 0.00 C ATOM 0 H PHE A 71 4.207 -0.756 -10.133 1.00 0.00 H new ATOM 0 HA PHE A 71 3.591 1.598 -8.323 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.645 -0.664 -8.491 1.00 0.00 H new ATOM 0 HB3 PHE A 71 5.975 0.775 -7.546 1.00 0.00 H new ATOM 0 HD1 PHE A 71 4.312 1.456 -5.717 1.00 0.00 H new ATOM 0 HD2 PHE A 71 4.185 -2.366 -7.671 1.00 0.00 H new ATOM 0 HE1 PHE A 71 2.937 0.551 -3.859 1.00 0.00 H new ATOM 0 HE2 PHE A 71 2.809 -3.271 -5.817 1.00 0.00 H new ATOM 0 HZ PHE A 71 2.189 -1.812 -3.908 1.00 0.00 H new ATOM 362 N CYS A 72 4.481 2.719 -10.546 1.00 0.00 N ATOM 363 CA CYS A 72 5.222 3.650 -11.448 1.00 0.00 C ATOM 364 C CYS A 72 5.682 4.895 -10.688 1.00 0.00 C ATOM 365 O CYS A 72 5.593 4.966 -9.477 1.00 0.00 O ATOM 366 CB CYS A 72 4.210 4.035 -12.529 1.00 0.00 C ATOM 367 SG CYS A 72 3.845 2.585 -13.547 1.00 0.00 S ATOM 0 H CYS A 72 3.465 2.782 -10.604 1.00 0.00 H new ATOM 0 HA CYS A 72 6.119 3.187 -11.861 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.296 4.411 -12.070 1.00 0.00 H new ATOM 0 HB3 CYS A 72 4.610 4.838 -13.149 1.00 0.00 H new ATOM 372 N LEU A 73 6.171 5.874 -11.403 1.00 0.00 N ATOM 373 CA LEU A 73 6.643 7.131 -10.747 1.00 0.00 C ATOM 374 C LEU A 73 5.482 7.797 -9.987 1.00 0.00 C ATOM 375 O LEU A 73 4.331 7.570 -10.306 1.00 0.00 O ATOM 376 CB LEU A 73 7.120 8.023 -11.899 1.00 0.00 C ATOM 377 CG LEU A 73 8.645 7.961 -12.008 1.00 0.00 C ATOM 378 CD1 LEU A 73 9.073 6.543 -12.397 1.00 0.00 C ATOM 379 CD2 LEU A 73 9.116 8.946 -13.080 1.00 0.00 C ATOM 0 H LEU A 73 6.265 5.858 -12.419 1.00 0.00 H new ATOM 0 HA LEU A 73 7.435 6.950 -10.020 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.666 7.697 -12.835 1.00 0.00 H new ATOM 0 HB3 LEU A 73 6.800 9.051 -11.731 1.00 0.00 H new ATOM 0 HG LEU A 73 9.090 8.224 -11.048 1.00 0.00 H new ATOM 0 HD11 LEU A 73 10.159 6.499 -12.475 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.735 5.839 -11.636 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.630 6.280 -13.357 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.202 8.904 -13.160 1.00 0.00 H new ATOM 0 HD22 LEU A 73 8.671 8.680 -14.039 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.811 9.956 -12.806 1.00 0.00 H new ATOM 391 N PRO A 74 5.814 8.597 -8.996 1.00 0.00 N ATOM 392 CA PRO A 74 4.762 9.278 -8.195 1.00 0.00 C ATOM 393 C PRO A 74 4.002 10.309 -9.039 1.00 0.00 C ATOM 394 O PRO A 74 2.930 10.748 -8.667 1.00 0.00 O ATOM 395 CB PRO A 74 5.546 9.955 -7.072 1.00 0.00 C ATOM 396 CG PRO A 74 6.925 10.126 -7.618 1.00 0.00 C ATOM 397 CD PRO A 74 7.166 8.955 -8.532 1.00 0.00 C ATOM 0 HA PRO A 74 4.003 8.589 -7.824 1.00 0.00 H new ATOM 0 HB2 PRO A 74 5.105 10.915 -6.805 1.00 0.00 H new ATOM 0 HB3 PRO A 74 5.551 9.344 -6.169 1.00 0.00 H new ATOM 0 HG2 PRO A 74 7.014 11.067 -8.160 1.00 0.00 H new ATOM 0 HG3 PRO A 74 7.661 10.150 -6.814 1.00 0.00 H new ATOM 0 HD2 PRO A 74 7.818 9.222 -9.364 1.00 0.00 H new ATOM 0 HD3 PRO A 74 7.642 8.127 -8.007 1.00 0.00 H new ATOM 405 N ALA A 75 4.541 10.696 -10.170 1.00 0.00 N ATOM 406 CA ALA A 75 3.841 11.694 -11.031 1.00 0.00 C ATOM 407 C ALA A 75 3.099 10.996 -12.179 1.00 0.00 C ATOM 408 O ALA A 75 2.762 11.617 -13.170 1.00 0.00 O ATOM 409 CB ALA A 75 4.952 12.591 -11.580 1.00 0.00 C ATOM 0 H ALA A 75 5.435 10.363 -10.532 1.00 0.00 H new ATOM 0 HA ALA A 75 3.093 12.258 -10.474 1.00 0.00 H new ATOM 0 HB1 ALA A 75 4.518 13.354 -12.226 1.00 0.00 H new ATOM 0 HB2 ALA A 75 5.475 13.070 -10.752 1.00 0.00 H new ATOM 0 HB3 ALA A 75 5.656 11.988 -12.154 1.00 0.00 H new ATOM 415 N PHE A 76 2.844 9.712 -12.058 1.00 0.00 N ATOM 416 CA PHE A 76 2.128 8.985 -13.148 1.00 0.00 C ATOM 417 C PHE A 76 0.845 8.347 -12.608 1.00 0.00 C ATOM 418 O PHE A 76 0.759 7.999 -11.445 1.00 0.00 O ATOM 419 CB PHE A 76 3.110 7.912 -13.615 1.00 0.00 C ATOM 420 CG PHE A 76 4.228 8.559 -14.397 1.00 0.00 C ATOM 421 CD1 PHE A 76 5.160 9.377 -13.745 1.00 0.00 C ATOM 422 CD2 PHE A 76 4.337 8.339 -15.775 1.00 0.00 C ATOM 423 CE1 PHE A 76 6.197 9.973 -14.468 1.00 0.00 C ATOM 424 CE2 PHE A 76 5.376 8.934 -16.500 1.00 0.00 C ATOM 425 CZ PHE A 76 6.306 9.751 -15.846 1.00 0.00 C ATOM 0 H PHE A 76 3.101 9.141 -11.253 1.00 0.00 H new ATOM 0 HA PHE A 76 1.830 9.647 -13.961 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.515 7.376 -12.757 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.595 7.178 -14.235 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.077 9.547 -12.682 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.619 7.710 -16.279 1.00 0.00 H new ATOM 0 HE1 PHE A 76 6.914 10.604 -13.964 1.00 0.00 H new ATOM 0 HE2 PHE A 76 5.460 8.763 -17.563 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.108 10.210 -16.405 1.00 0.00 H new ATOM 435 N GLU A 77 -0.151 8.196 -13.445 1.00 0.00 N ATOM 436 CA GLU A 77 -1.435 7.584 -12.985 1.00 0.00 C ATOM 437 C GLU A 77 -2.036 6.709 -14.091 1.00 0.00 C ATOM 438 O GLU A 77 -1.550 6.681 -15.207 1.00 0.00 O ATOM 439 CB GLU A 77 -2.353 8.769 -12.683 1.00 0.00 C ATOM 440 CG GLU A 77 -3.215 8.449 -11.461 1.00 0.00 C ATOM 441 CD GLU A 77 -2.512 8.945 -10.196 1.00 0.00 C ATOM 442 OE1 GLU A 77 -1.590 8.278 -9.754 1.00 0.00 O ATOM 443 OE2 GLU A 77 -2.907 9.982 -9.690 1.00 0.00 O ATOM 0 H GLU A 77 -0.130 8.470 -14.427 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.295 6.942 -12.115 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.760 9.664 -12.498 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.988 8.979 -13.544 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -4.191 8.924 -11.557 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -3.388 7.375 -11.396 1.00 0.00 H new ATOM 450 N GLY A 78 -3.089 5.996 -13.781 1.00 0.00 N ATOM 451 CA GLY A 78 -3.734 5.117 -14.800 1.00 0.00 C ATOM 452 C GLY A 78 -3.536 3.651 -14.408 1.00 0.00 C ATOM 453 O GLY A 78 -2.621 3.317 -13.678 1.00 0.00 O ATOM 0 H GLY A 78 -3.531 5.986 -12.862 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.797 5.345 -14.872 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.301 5.303 -15.783 1.00 0.00 H new ATOM 457 N ARG A 79 -4.384 2.775 -14.888 1.00 0.00 N ATOM 458 CA ARG A 79 -4.246 1.323 -14.546 1.00 0.00 C ATOM 459 C ARG A 79 -2.879 0.805 -15.000 1.00 0.00 C ATOM 460 O ARG A 79 -2.170 0.156 -14.253 1.00 0.00 O ATOM 461 CB ARG A 79 -5.368 0.618 -15.313 1.00 0.00 C ATOM 462 CG ARG A 79 -5.812 -0.625 -14.540 1.00 0.00 C ATOM 463 CD ARG A 79 -6.998 -0.269 -13.638 1.00 0.00 C ATOM 464 NE ARG A 79 -7.923 -1.442 -13.732 1.00 0.00 N ATOM 465 CZ ARG A 79 -7.610 -2.608 -13.202 1.00 0.00 C ATOM 466 NH1 ARG A 79 -6.583 -2.740 -12.394 1.00 0.00 N ATOM 467 NH2 ARG A 79 -8.342 -3.652 -13.478 1.00 0.00 N ATOM 0 H ARG A 79 -5.166 3.002 -15.502 1.00 0.00 H new ATOM 0 HA ARG A 79 -4.317 1.145 -13.473 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.211 1.295 -15.449 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.022 0.336 -16.307 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -6.094 -1.417 -15.234 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -4.986 -1.007 -13.939 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -6.676 -0.102 -12.610 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.487 0.646 -13.972 1.00 0.00 H new ATOM 0 HE ARG A 79 -8.814 -1.337 -14.216 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -6.008 -1.930 -12.164 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -6.361 -3.653 -11.996 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -9.147 -3.561 -14.098 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -8.109 -4.559 -13.074 1.00 0.00 H new ATOM 481 N ASN A 80 -2.504 1.099 -16.217 1.00 0.00 N ATOM 482 CA ASN A 80 -1.180 0.643 -16.734 1.00 0.00 C ATOM 483 C ASN A 80 -0.224 1.835 -16.828 1.00 0.00 C ATOM 484 O ASN A 80 0.654 1.874 -17.666 1.00 0.00 O ATOM 485 CB ASN A 80 -1.470 0.075 -18.124 1.00 0.00 C ATOM 486 CG ASN A 80 -2.335 -1.180 -17.993 1.00 0.00 C ATOM 487 OD1 ASN A 80 -3.341 -1.310 -18.660 1.00 0.00 O ATOM 488 ND2 ASN A 80 -1.982 -2.117 -17.155 1.00 0.00 N ATOM 0 H ASN A 80 -3.061 1.639 -16.879 1.00 0.00 H new ATOM 0 HA ASN A 80 -0.710 -0.097 -16.086 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -1.982 0.820 -18.733 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.536 -0.166 -18.632 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -2.551 -2.958 -17.061 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -1.137 -2.008 -16.595 1.00 0.00 H new ATOM 495 N CYS A 81 -0.400 2.812 -15.969 1.00 0.00 N ATOM 496 CA CYS A 81 0.482 4.026 -15.983 1.00 0.00 C ATOM 497 C CYS A 81 0.469 4.685 -17.366 1.00 0.00 C ATOM 498 O CYS A 81 1.504 5.024 -17.908 1.00 0.00 O ATOM 499 CB CYS A 81 1.891 3.530 -15.639 1.00 0.00 C ATOM 500 SG CYS A 81 1.886 2.778 -13.993 1.00 0.00 S ATOM 0 H CYS A 81 -1.124 2.821 -15.251 1.00 0.00 H new ATOM 0 HA CYS A 81 0.138 4.775 -15.270 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.223 2.803 -16.381 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.597 4.360 -15.668 1.00 0.00 H new ATOM 505 N GLU A 82 -0.695 4.875 -17.933 1.00 0.00 N ATOM 506 CA GLU A 82 -0.780 5.521 -19.277 1.00 0.00 C ATOM 507 C GLU A 82 -1.280 6.967 -19.146 1.00 0.00 C ATOM 508 O GLU A 82 -1.792 7.538 -20.091 1.00 0.00 O ATOM 509 CB GLU A 82 -1.777 4.671 -20.075 1.00 0.00 C ATOM 510 CG GLU A 82 -3.137 4.638 -19.362 1.00 0.00 C ATOM 511 CD GLU A 82 -3.307 3.304 -18.633 1.00 0.00 C ATOM 512 OE1 GLU A 82 -3.557 2.314 -19.301 1.00 0.00 O ATOM 513 OE2 GLU A 82 -3.186 3.295 -17.419 1.00 0.00 O ATOM 0 H GLU A 82 -1.591 4.610 -17.523 1.00 0.00 H new ATOM 0 HA GLU A 82 0.192 5.569 -19.769 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -1.894 5.081 -21.078 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -1.393 3.657 -20.188 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -3.206 5.462 -18.652 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -3.941 4.773 -20.086 1.00 0.00 H new ATOM 520 N THR A 83 -1.134 7.560 -17.985 1.00 0.00 N ATOM 521 CA THR A 83 -1.600 8.966 -17.795 1.00 0.00 C ATOM 522 C THR A 83 -0.585 9.749 -16.956 1.00 0.00 C ATOM 523 O THR A 83 -0.429 9.507 -15.773 1.00 0.00 O ATOM 524 CB THR A 83 -2.931 8.846 -17.053 1.00 0.00 C ATOM 525 OG1 THR A 83 -3.817 8.028 -17.805 1.00 0.00 O ATOM 526 CG2 THR A 83 -3.545 10.235 -16.874 1.00 0.00 C ATOM 0 H THR A 83 -0.712 7.129 -17.162 1.00 0.00 H new ATOM 0 HA THR A 83 -1.708 9.497 -18.741 1.00 0.00 H new ATOM 0 HB THR A 83 -2.763 8.397 -16.074 1.00 0.00 H new ATOM 0 HG1 THR A 83 -4.671 7.948 -17.331 1.00 0.00 H new ATOM 0 HG21 THR A 83 -4.494 10.148 -16.345 1.00 0.00 H new ATOM 0 HG22 THR A 83 -2.865 10.862 -16.298 1.00 0.00 H new ATOM 0 HG23 THR A 83 -3.715 10.686 -17.851 1.00 0.00 H new ATOM 534 N HIS A 84 0.103 10.683 -17.561 1.00 0.00 N ATOM 535 CA HIS A 84 1.111 11.487 -16.805 1.00 0.00 C ATOM 536 C HIS A 84 0.414 12.590 -16.003 1.00 0.00 C ATOM 537 O HIS A 84 -0.346 13.373 -16.540 1.00 0.00 O ATOM 538 CB HIS A 84 2.020 12.095 -17.874 1.00 0.00 C ATOM 539 CG HIS A 84 3.414 12.232 -17.329 1.00 0.00 C ATOM 540 ND1 HIS A 84 4.535 12.182 -18.143 1.00 0.00 N ATOM 541 CD2 HIS A 84 3.886 12.420 -16.053 1.00 0.00 C ATOM 542 CE1 HIS A 84 5.615 12.335 -17.357 1.00 0.00 C ATOM 543 NE2 HIS A 84 5.276 12.484 -16.073 1.00 0.00 N ATOM 0 H HIS A 84 0.010 10.924 -18.548 1.00 0.00 H new ATOM 0 HA HIS A 84 1.671 10.881 -16.093 1.00 0.00 H new ATOM 0 HB2 HIS A 84 2.026 11.464 -18.763 1.00 0.00 H new ATOM 0 HB3 HIS A 84 1.640 13.070 -18.178 1.00 0.00 H new ATOM 0 HD2 HIS A 84 3.272 12.505 -15.169 1.00 0.00 H new ATOM 0 HE1 HIS A 84 6.632 12.337 -17.719 1.00 0.00 H new ATOM 0 HE2 HIS A 84 5.902 12.616 -15.278 1.00 0.00 H new ATOM 551 N LYS A 85 0.669 12.653 -14.720 1.00 0.00 N ATOM 552 CA LYS A 85 0.026 13.702 -13.874 1.00 0.00 C ATOM 553 C LYS A 85 0.867 14.981 -13.884 1.00 0.00 C ATOM 554 O LYS A 85 0.346 16.078 -13.838 1.00 0.00 O ATOM 555 CB LYS A 85 -0.021 13.101 -12.467 1.00 0.00 C ATOM 556 CG LYS A 85 -1.199 12.132 -12.365 1.00 0.00 C ATOM 557 CD LYS A 85 -2.457 12.899 -11.950 1.00 0.00 C ATOM 558 CE LYS A 85 -3.676 11.981 -12.061 1.00 0.00 C ATOM 559 NZ LYS A 85 -4.245 12.260 -13.408 1.00 0.00 N ATOM 0 H LYS A 85 1.296 12.021 -14.222 1.00 0.00 H new ATOM 0 HA LYS A 85 -0.966 13.973 -14.236 1.00 0.00 H new ATOM 0 HB2 LYS A 85 0.912 12.580 -12.251 1.00 0.00 H new ATOM 0 HB3 LYS A 85 -0.123 13.893 -11.725 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -1.361 11.638 -13.323 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -0.979 11.351 -11.637 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -2.354 13.261 -10.927 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -2.589 13.774 -12.587 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -3.392 10.933 -11.962 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -4.401 12.191 -11.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -5.086 11.667 -13.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -4.512 13.263 -13.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -3.535 12.045 -14.136 1.00 0.00 H new ATOM 573 N ASP A 86 2.172 14.845 -13.945 1.00 0.00 N ATOM 574 CA ASP A 86 3.072 16.047 -13.959 1.00 0.00 C ATOM 575 C ASP A 86 2.758 16.976 -12.780 1.00 0.00 C ATOM 576 O ASP A 86 2.633 18.175 -12.942 1.00 0.00 O ATOM 577 CB ASP A 86 2.790 16.751 -15.289 1.00 0.00 C ATOM 578 CG ASP A 86 3.994 17.609 -15.679 1.00 0.00 C ATOM 579 OD1 ASP A 86 4.541 18.260 -14.804 1.00 0.00 O ATOM 580 OD2 ASP A 86 4.352 17.600 -16.846 1.00 0.00 O ATOM 0 H ASP A 86 2.656 13.948 -13.986 1.00 0.00 H new ATOM 0 HA ASP A 86 4.121 15.766 -13.863 1.00 0.00 H new ATOM 0 HB2 ASP A 86 2.588 16.014 -16.067 1.00 0.00 H new ATOM 0 HB3 ASP A 86 1.900 17.374 -15.201 1.00 0.00 H new ATOM 585 N ASP A 87 2.630 16.427 -11.599 1.00 0.00 N ATOM 586 CA ASP A 87 2.325 17.269 -10.404 1.00 0.00 C ATOM 587 C ASP A 87 3.468 17.183 -9.390 1.00 0.00 C ATOM 588 O ASP A 87 3.992 16.118 -9.122 1.00 0.00 O ATOM 589 CB ASP A 87 1.043 16.674 -9.818 1.00 0.00 C ATOM 590 CG ASP A 87 0.366 17.708 -8.918 1.00 0.00 C ATOM 591 OD1 ASP A 87 1.040 18.249 -8.059 1.00 0.00 O ATOM 592 OD2 ASP A 87 -0.818 17.941 -9.103 1.00 0.00 O ATOM 0 H ASP A 87 2.724 15.429 -11.411 1.00 0.00 H new ATOM 0 HA ASP A 87 2.207 18.322 -10.660 1.00 0.00 H new ATOM 0 HB2 ASP A 87 0.368 16.377 -10.620 1.00 0.00 H new ATOM 0 HB3 ASP A 87 1.275 15.775 -9.247 1.00 0.00 H new ATOM 597 N GLY A 88 3.857 18.299 -8.827 1.00 0.00 N ATOM 598 CA GLY A 88 4.967 18.295 -7.829 1.00 0.00 C ATOM 599 C GLY A 88 4.552 17.473 -6.607 1.00 0.00 C ATOM 600 O GLY A 88 3.757 17.911 -5.797 1.00 0.00 O ATOM 0 H GLY A 88 3.451 19.215 -9.017 1.00 0.00 H new ATOM 0 HA2 GLY A 88 5.869 17.875 -8.274 1.00 0.00 H new ATOM 0 HA3 GLY A 88 5.205 19.316 -7.530 1.00 0.00 H new ATOM 604 N SER A 89 5.087 16.286 -6.471 1.00 0.00 N ATOM 605 CA SER A 89 4.729 15.426 -5.303 1.00 0.00 C ATOM 606 C SER A 89 5.993 15.013 -4.545 1.00 0.00 C ATOM 607 O SER A 89 6.508 13.926 -4.726 1.00 0.00 O ATOM 608 CB SER A 89 4.042 14.202 -5.907 1.00 0.00 C ATOM 609 OG SER A 89 4.926 13.575 -6.826 1.00 0.00 O ATOM 0 H SER A 89 5.758 15.875 -7.120 1.00 0.00 H new ATOM 0 HA SER A 89 4.086 15.943 -4.591 1.00 0.00 H new ATOM 0 HB2 SER A 89 3.761 13.503 -5.120 1.00 0.00 H new ATOM 0 HB3 SER A 89 3.123 14.499 -6.413 1.00 0.00 H new ATOM 0 HG SER A 89 5.780 13.387 -6.383 1.00 0.00 H new ATOM 615 N ALA A 90 6.497 15.876 -3.694 1.00 0.00 N ATOM 616 CA ALA A 90 7.734 15.552 -2.908 1.00 0.00 C ATOM 617 C ALA A 90 8.868 15.102 -3.839 1.00 0.00 C ATOM 618 O ALA A 90 8.701 15.217 -5.042 1.00 0.00 O ATOM 619 CB ALA A 90 7.331 14.414 -1.965 1.00 0.00 C ATOM 620 OXT ALA A 90 9.881 14.652 -3.331 1.00 0.00 O ATOM 0 H ALA A 90 6.102 16.798 -3.508 1.00 0.00 H new ATOM 0 HA ALA A 90 8.103 16.421 -2.363 1.00 0.00 H new ATOM 0 HB1 ALA A 90 8.188 14.124 -1.357 1.00 0.00 H new ATOM 0 HB2 ALA A 90 6.522 14.749 -1.315 1.00 0.00 H new ATOM 0 HB3 ALA A 90 6.995 13.558 -2.550 1.00 0.00 H new TER 626 ALA A 90