USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 260 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 42 ASN :FLIP amide:sc= -38.1! C(o=-43!,f=-38!) USER MOD Set 1.2: A 49 THR OG1 : rot 180:sc= -0.0185 USER MOD Single : A 4 SER OG : rot -15:sc= 0.265! USER MOD Single : A 10 ASN : amide:sc= -6.63! C(o=-6.6!,f=-7!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -96:sc= -10.6! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 137:sc= -8.77! (180deg=-10.6!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -12.6! C(o=-13!,f=-27!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.227 USER MOD Single : A 44 HIS : no HE2:sc= -69.9! C(o=-70!,f=-77!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 9.721 -3.274 -3.133 1.00 0.00 N ATOM 16 CA CYS A 2 11.142 -2.972 -3.097 1.00 0.00 C ATOM 17 C CYS A 2 11.915 -4.278 -3.288 1.00 0.00 C ATOM 18 O CYS A 2 12.741 -4.388 -4.193 1.00 0.00 O ATOM 19 CB CYS A 2 11.536 -2.259 -1.802 1.00 0.00 C ATOM 20 SG CYS A 2 13.313 -1.845 -1.664 1.00 0.00 S ATOM 0 HA CYS A 2 11.391 -2.282 -3.904 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.956 -1.340 -1.719 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.258 -2.889 -0.958 1.00 0.00 H new ATOM 24 N GLU A 3 11.621 -5.235 -2.420 1.00 0.00 N ATOM 25 CA GLU A 3 12.279 -6.529 -2.481 1.00 0.00 C ATOM 26 C GLU A 3 11.343 -7.624 -1.966 1.00 0.00 C ATOM 27 O GLU A 3 11.377 -8.754 -2.453 1.00 0.00 O ATOM 28 CB GLU A 3 13.591 -6.514 -1.695 1.00 0.00 C ATOM 29 CG GLU A 3 14.741 -7.074 -2.537 1.00 0.00 C ATOM 30 CD GLU A 3 16.068 -6.980 -1.783 1.00 0.00 C ATOM 31 OE1 GLU A 3 17.022 -6.365 -2.282 1.00 0.00 O ATOM 32 OE2 GLU A 3 16.089 -7.574 -0.638 1.00 0.00 O ATOM 0 H GLU A 3 10.936 -5.140 -1.670 1.00 0.00 H new ATOM 0 HA GLU A 3 12.520 -6.744 -3.522 1.00 0.00 H new ATOM 0 HB2 GLU A 3 13.823 -5.494 -1.388 1.00 0.00 H new ATOM 0 HB3 GLU A 3 13.481 -7.104 -0.785 1.00 0.00 H new ATOM 0 HG2 GLU A 3 14.537 -8.114 -2.793 1.00 0.00 H new ATOM 0 HG3 GLU A 3 14.812 -6.523 -3.475 1.00 0.00 H new ATOM 38 N SER A 4 10.531 -7.253 -0.988 1.00 0.00 N ATOM 39 CA SER A 4 9.588 -8.190 -0.401 1.00 0.00 C ATOM 40 C SER A 4 9.175 -7.714 0.993 1.00 0.00 C ATOM 41 O SER A 4 8.238 -8.248 1.584 1.00 0.00 O ATOM 42 CB SER A 4 10.184 -9.597 -0.325 1.00 0.00 C ATOM 43 OG SER A 4 9.470 -10.432 0.582 1.00 0.00 O ATOM 0 H SER A 4 10.506 -6.316 -0.587 1.00 0.00 H new ATOM 0 HA SER A 4 8.706 -8.232 -1.040 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.175 -10.048 -1.317 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.227 -9.532 -0.014 1.00 0.00 H new ATOM 0 HG SER A 4 8.893 -9.880 1.150 1.00 0.00 H new ATOM 48 N GLY A 5 9.894 -6.712 1.479 1.00 0.00 N ATOM 49 CA GLY A 5 9.615 -6.158 2.793 1.00 0.00 C ATOM 50 C GLY A 5 8.584 -5.031 2.703 1.00 0.00 C ATOM 51 O GLY A 5 8.659 -4.185 1.813 1.00 0.00 O ATOM 0 H GLY A 5 10.670 -6.270 0.986 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.245 -6.943 3.452 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.536 -5.779 3.235 1.00 0.00 H new ATOM 55 N PRO A 6 7.620 -5.056 3.662 1.00 0.00 N ATOM 56 CA PRO A 6 6.575 -4.047 3.701 1.00 0.00 C ATOM 57 C PRO A 6 7.116 -2.717 4.230 1.00 0.00 C ATOM 58 O PRO A 6 8.176 -2.679 4.853 1.00 0.00 O ATOM 59 CB PRO A 6 5.488 -4.640 4.582 1.00 0.00 C ATOM 60 CG PRO A 6 6.155 -5.749 5.378 1.00 0.00 C ATOM 61 CD PRO A 6 7.500 -6.042 4.732 1.00 0.00 C ATOM 0 HA PRO A 6 6.182 -3.810 2.712 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.066 -3.884 5.244 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.667 -5.031 3.980 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.288 -5.446 6.417 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.531 -6.643 5.384 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.314 -5.947 5.451 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.538 -7.058 4.340 1.00 0.00 H new ATOM 66 N CYS A 7 6.363 -1.661 3.963 1.00 0.00 N ATOM 67 CA CYS A 7 6.753 -0.332 4.405 1.00 0.00 C ATOM 68 C CYS A 7 7.756 0.233 3.398 1.00 0.00 C ATOM 69 O CYS A 7 8.899 0.521 3.748 1.00 0.00 O ATOM 70 CB CYS A 7 7.323 -0.354 5.826 1.00 0.00 C ATOM 71 SG CYS A 7 6.085 -0.632 7.144 1.00 0.00 S ATOM 0 H CYS A 7 5.484 -1.698 3.446 1.00 0.00 H new ATOM 0 HA CYS A 7 5.876 0.314 4.445 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.080 -1.136 5.887 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.828 0.593 6.015 1.00 0.00 H new ATOM 75 N CYS A 8 7.291 0.377 2.165 1.00 0.00 N ATOM 76 CA CYS A 8 8.131 0.904 1.104 1.00 0.00 C ATOM 77 C CYS A 8 7.303 0.964 -0.180 1.00 0.00 C ATOM 78 O CYS A 8 7.340 0.040 -0.991 1.00 0.00 O ATOM 79 CB CYS A 8 9.403 0.072 0.924 1.00 0.00 C ATOM 80 SG CYS A 8 9.225 -1.701 1.342 1.00 0.00 S ATOM 0 H CYS A 8 6.342 0.137 1.878 1.00 0.00 H new ATOM 0 HA CYS A 8 8.465 1.908 1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.732 0.156 -0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.191 0.500 1.544 1.00 0.00 H new ATOM 84 N ARG A 9 6.575 2.061 -0.326 1.00 0.00 N ATOM 85 CA ARG A 9 5.738 2.255 -1.498 1.00 0.00 C ATOM 86 C ARG A 9 6.394 1.625 -2.729 1.00 0.00 C ATOM 87 O ARG A 9 5.706 1.130 -3.619 1.00 0.00 O ATOM 88 CB ARG A 9 5.497 3.743 -1.763 1.00 0.00 C ATOM 89 CG ARG A 9 6.706 4.380 -2.449 1.00 0.00 C ATOM 90 CD ARG A 9 7.939 4.329 -1.544 1.00 0.00 C ATOM 91 NE ARG A 9 8.028 5.569 -0.739 1.00 0.00 N ATOM 92 CZ ARG A 9 8.564 6.724 -1.186 1.00 0.00 C ATOM 93 NH1 ARG A 9 9.064 6.810 -2.437 1.00 0.00 N ATOM 94 NH2 ARG A 9 8.592 7.770 -0.381 1.00 0.00 N ATOM 0 H ARG A 9 6.547 2.826 0.349 1.00 0.00 H new ATOM 0 HA ARG A 9 4.780 1.772 -1.305 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.613 3.866 -2.388 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.296 4.256 -0.822 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.915 3.859 -3.384 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.480 5.415 -2.704 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.882 3.462 -0.886 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.839 4.212 -2.148 1.00 0.00 H new ATOM 0 HE ARG A 9 7.661 5.549 0.213 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.039 5.998 -3.053 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.467 7.687 -2.766 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.212 7.697 0.563 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.994 8.651 -0.703 1.00 0.00 H new ATOM 104 N ASN A 10 7.719 1.663 -2.738 1.00 0.00 N ATOM 105 CA ASN A 10 8.476 1.102 -3.844 1.00 0.00 C ATOM 106 C ASN A 10 9.866 0.697 -3.351 1.00 0.00 C ATOM 107 O ASN A 10 10.358 -0.380 -3.685 1.00 0.00 O ATOM 108 CB ASN A 10 8.652 2.127 -4.967 1.00 0.00 C ATOM 109 CG ASN A 10 9.822 3.068 -4.671 1.00 0.00 C ATOM 110 OD1 ASN A 10 10.982 2.698 -4.737 1.00 0.00 O ATOM 111 ND2 ASN A 10 9.452 4.303 -4.343 1.00 0.00 N ATOM 0 H ASN A 10 8.287 2.074 -1.997 1.00 0.00 H new ATOM 0 HA ASN A 10 7.928 0.240 -4.225 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.825 1.611 -5.911 1.00 0.00 H new ATOM 0 HB3 ASN A 10 7.736 2.706 -5.083 1.00 0.00 H new ATOM 0 HD21 ASN A 10 10.158 5.007 -4.128 1.00 0.00 H new ATOM 0 HD22 ASN A 10 8.462 4.546 -4.307 1.00 0.00 H new ATOM 117 N CYS A 11 10.461 1.583 -2.565 1.00 0.00 N ATOM 118 CA CYS A 11 11.786 1.331 -2.022 1.00 0.00 C ATOM 119 C CYS A 11 12.281 2.612 -1.350 1.00 0.00 C ATOM 120 O CYS A 11 13.393 3.067 -1.615 1.00 0.00 O ATOM 121 CB CYS A 11 12.755 0.841 -3.101 1.00 0.00 C ATOM 122 SG CYS A 11 13.935 -0.444 -2.545 1.00 0.00 S ATOM 0 H CYS A 11 10.050 2.476 -2.291 1.00 0.00 H new ATOM 0 HA CYS A 11 11.733 0.532 -1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.177 0.447 -3.937 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.319 1.694 -3.478 1.00 0.00 H new ATOM 126 N LYS A 12 11.432 3.159 -0.492 1.00 0.00 N ATOM 127 CA LYS A 12 11.770 4.380 0.220 1.00 0.00 C ATOM 128 C LYS A 12 10.684 4.677 1.257 1.00 0.00 C ATOM 129 O LYS A 12 10.421 5.837 1.570 1.00 0.00 O ATOM 130 CB LYS A 12 12.009 5.525 -0.764 1.00 0.00 C ATOM 131 CG LYS A 12 13.417 6.103 -0.601 1.00 0.00 C ATOM 132 CD LYS A 12 13.690 7.186 -1.645 1.00 0.00 C ATOM 133 CE LYS A 12 14.894 8.043 -1.245 1.00 0.00 C ATOM 134 NZ LYS A 12 15.438 8.755 -2.424 1.00 0.00 N ATOM 0 H LYS A 12 10.511 2.779 -0.274 1.00 0.00 H new ATOM 0 HA LYS A 12 12.707 4.257 0.764 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.875 5.166 -1.785 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.269 6.309 -0.602 1.00 0.00 H new ATOM 0 HG2 LYS A 12 13.529 6.521 0.399 1.00 0.00 H new ATOM 0 HG3 LYS A 12 14.154 5.306 -0.697 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.875 6.723 -2.614 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.810 7.819 -1.756 1.00 0.00 H new ATOM 0 HE2 LYS A 12 14.598 8.763 -0.482 1.00 0.00 H new ATOM 0 HE3 LYS A 12 15.667 7.412 -0.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 16.254 9.332 -2.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 15.739 8.063 -3.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 14.704 9.372 -2.827 1.00 0.00 H new ATOM 143 N PHE A 13 10.083 3.609 1.759 1.00 0.00 N ATOM 144 CA PHE A 13 9.032 3.740 2.755 1.00 0.00 C ATOM 145 C PHE A 13 8.161 4.965 2.473 1.00 0.00 C ATOM 146 O PHE A 13 8.656 6.091 2.449 1.00 0.00 O ATOM 147 CB PHE A 13 9.718 3.918 4.111 1.00 0.00 C ATOM 148 CG PHE A 13 8.911 3.378 5.293 1.00 0.00 C ATOM 149 CD1 PHE A 13 7.553 3.461 5.283 1.00 0.00 C ATOM 150 CD2 PHE A 13 9.551 2.816 6.352 1.00 0.00 C ATOM 151 CE1 PHE A 13 6.804 2.960 6.380 1.00 0.00 C ATOM 152 CE2 PHE A 13 8.801 2.315 7.450 1.00 0.00 C ATOM 153 CZ PHE A 13 7.443 2.398 7.441 1.00 0.00 C ATOM 0 H PHE A 13 10.303 2.649 1.495 1.00 0.00 H new ATOM 0 HA PHE A 13 8.391 2.859 2.737 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.685 3.417 4.086 1.00 0.00 H new ATOM 0 HB3 PHE A 13 9.913 4.978 4.272 1.00 0.00 H new ATOM 0 HD1 PHE A 13 7.045 3.908 4.441 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.629 2.750 6.359 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.726 3.025 6.372 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.309 1.868 8.292 1.00 0.00 H new ATOM 0 HZ PHE A 13 6.873 2.018 8.276 1.00 0.00 H new ATOM 162 N LEU A 14 6.877 4.706 2.267 1.00 0.00 N ATOM 163 CA LEU A 14 5.933 5.774 1.988 1.00 0.00 C ATOM 164 C LEU A 14 5.631 6.532 3.281 1.00 0.00 C ATOM 165 O LEU A 14 6.523 7.139 3.873 1.00 0.00 O ATOM 166 CB LEU A 14 4.687 5.219 1.293 1.00 0.00 C ATOM 167 CG LEU A 14 4.074 6.105 0.207 1.00 0.00 C ATOM 168 CD1 LEU A 14 3.335 7.295 0.822 1.00 0.00 C ATOM 169 CD2 LEU A 14 5.136 6.549 -0.802 1.00 0.00 C ATOM 0 H LEU A 14 6.469 3.771 2.288 1.00 0.00 H new ATOM 0 HA LEU A 14 6.364 6.493 1.291 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.942 4.257 0.848 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.927 5.029 2.051 1.00 0.00 H new ATOM 0 HG LEU A 14 3.337 5.516 -0.339 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.909 7.908 0.028 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.536 6.932 1.469 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.033 7.893 1.408 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.674 7.178 -1.563 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.913 7.114 -0.287 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.578 5.672 -1.275 1.00 0.00 H new ATOM 180 N LYS A 15 4.369 6.473 3.682 1.00 0.00 N ATOM 181 CA LYS A 15 3.938 7.146 4.895 1.00 0.00 C ATOM 182 C LYS A 15 2.888 6.289 5.604 1.00 0.00 C ATOM 183 O LYS A 15 1.689 6.518 5.454 1.00 0.00 O ATOM 184 CB LYS A 15 3.461 8.566 4.580 1.00 0.00 C ATOM 185 CG LYS A 15 4.302 9.192 3.465 1.00 0.00 C ATOM 186 CD LYS A 15 4.320 10.717 3.582 1.00 0.00 C ATOM 187 CE LYS A 15 2.995 11.319 3.111 1.00 0.00 C ATOM 188 NZ LYS A 15 3.034 12.796 3.203 1.00 0.00 N ATOM 0 H LYS A 15 3.632 5.970 3.188 1.00 0.00 H new ATOM 0 HA LYS A 15 4.775 7.260 5.584 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.413 8.544 4.281 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.523 9.182 5.477 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.321 8.808 3.514 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.899 8.903 2.494 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.506 11.004 4.617 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.139 11.121 2.987 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.798 11.018 2.082 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.177 10.932 3.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.127 13.188 2.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.201 13.078 4.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.802 13.161 2.604 1.00 0.00 H new ATOM 197 N GLU A 16 3.377 5.319 6.363 1.00 0.00 N ATOM 198 CA GLU A 16 2.496 4.426 7.095 1.00 0.00 C ATOM 199 C GLU A 16 1.056 4.937 7.039 1.00 0.00 C ATOM 200 O GLU A 16 0.616 5.666 7.928 1.00 0.00 O ATOM 201 CB GLU A 16 2.963 4.260 8.543 1.00 0.00 C ATOM 202 CG GLU A 16 3.848 3.021 8.695 1.00 0.00 C ATOM 203 CD GLU A 16 4.053 2.672 10.171 1.00 0.00 C ATOM 204 OE1 GLU A 16 4.727 3.420 10.896 1.00 0.00 O ATOM 205 OE2 GLU A 16 3.483 1.582 10.559 1.00 0.00 O ATOM 0 H GLU A 16 4.372 5.132 6.487 1.00 0.00 H new ATOM 0 HA GLU A 16 2.531 3.445 6.622 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.516 5.146 8.855 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.098 4.176 9.201 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.391 2.177 8.178 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.814 3.199 8.222 1.00 0.00 H new ATOM 211 N GLY A 17 0.359 4.535 5.986 1.00 0.00 N ATOM 212 CA GLY A 17 -1.023 4.944 5.802 1.00 0.00 C ATOM 213 C GLY A 17 -1.460 4.761 4.348 1.00 0.00 C ATOM 214 O GLY A 17 -2.651 4.817 4.042 1.00 0.00 O ATOM 0 H GLY A 17 0.726 3.930 5.251 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.669 4.359 6.456 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.138 5.989 6.091 1.00 0.00 H new ATOM 218 N THR A 18 -0.474 4.548 3.489 1.00 0.00 N ATOM 219 CA THR A 18 -0.742 4.357 2.074 1.00 0.00 C ATOM 220 C THR A 18 -1.908 3.387 1.878 1.00 0.00 C ATOM 221 O THR A 18 -2.734 3.215 2.773 1.00 0.00 O ATOM 222 CB THR A 18 0.553 3.893 1.406 1.00 0.00 C ATOM 223 OG1 THR A 18 1.426 3.612 2.498 1.00 0.00 O ATOM 224 CG2 THR A 18 1.258 5.019 0.647 1.00 0.00 C ATOM 0 H THR A 18 0.512 4.503 3.746 1.00 0.00 H new ATOM 0 HA THR A 18 -1.053 5.289 1.601 1.00 0.00 H new ATOM 0 HB THR A 18 0.333 3.075 0.720 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.999 4.389 2.667 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.171 4.635 0.192 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.598 5.402 -0.132 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.508 5.823 1.339 1.00 0.00 H new ATOM 232 N ILE A 19 -1.938 2.777 0.702 1.00 0.00 N ATOM 233 CA ILE A 19 -2.989 1.828 0.377 1.00 0.00 C ATOM 234 C ILE A 19 -2.858 1.411 -1.089 1.00 0.00 C ATOM 235 O ILE A 19 -3.050 2.224 -1.991 1.00 0.00 O ATOM 236 CB ILE A 19 -4.361 2.407 0.730 1.00 0.00 C ATOM 237 CG1 ILE A 19 -5.440 1.876 -0.216 1.00 0.00 C ATOM 238 CG2 ILE A 19 -4.322 3.936 0.755 1.00 0.00 C ATOM 239 CD1 ILE A 19 -6.118 3.022 -0.971 1.00 0.00 C ATOM 0 H ILE A 19 -1.251 2.922 -0.038 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.885 0.924 0.977 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.623 2.076 1.735 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.995 1.180 -0.927 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.185 1.319 0.352 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.310 4.321 1.008 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.600 4.269 1.501 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.028 4.309 -0.226 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.881 2.618 -1.637 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.582 3.703 -0.258 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.374 3.562 -1.557 1.00 0.00 H new ATOM 250 N CYS A 20 -2.531 0.141 -1.282 1.00 0.00 N ATOM 251 CA CYS A 20 -2.371 -0.396 -2.623 1.00 0.00 C ATOM 252 C CYS A 20 -3.145 0.500 -3.593 1.00 0.00 C ATOM 253 O CYS A 20 -2.597 1.467 -4.121 1.00 0.00 O ATOM 254 CB CYS A 20 -2.827 -1.854 -2.707 1.00 0.00 C ATOM 255 SG CYS A 20 -3.240 -2.433 -4.393 1.00 0.00 S ATOM 0 H CYS A 20 -2.373 -0.532 -0.532 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.315 -0.398 -2.893 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.040 -2.490 -2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.701 -1.984 -2.069 1.00 0.00 H new ATOM 259 N LYS A 21 -4.404 0.146 -3.799 1.00 0.00 N ATOM 260 CA LYS A 21 -5.258 0.905 -4.698 1.00 0.00 C ATOM 261 C LYS A 21 -6.683 0.928 -4.142 1.00 0.00 C ATOM 262 O LYS A 21 -7.446 -0.016 -4.341 1.00 0.00 O ATOM 263 CB LYS A 21 -5.161 0.355 -6.122 1.00 0.00 C ATOM 264 CG LYS A 21 -3.795 0.662 -6.739 1.00 0.00 C ATOM 265 CD LYS A 21 -3.890 0.758 -8.263 1.00 0.00 C ATOM 266 CE LYS A 21 -2.505 0.653 -8.906 1.00 0.00 C ATOM 267 NZ LYS A 21 -2.587 0.930 -10.357 1.00 0.00 N ATOM 0 H LYS A 21 -4.854 -0.657 -3.359 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.923 1.940 -4.759 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.325 -0.723 -6.111 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -5.948 0.791 -6.738 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.412 1.599 -6.335 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.084 -0.117 -6.464 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.532 -0.037 -8.642 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.354 1.703 -8.543 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.823 1.359 -8.433 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.096 -0.344 -8.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.639 0.855 -10.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.222 0.240 -10.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.957 1.890 -10.507 1.00 0.00 H new ATOM 276 N ARG A 22 -6.999 2.017 -3.457 1.00 0.00 N ATOM 277 CA ARG A 22 -8.318 2.176 -2.871 1.00 0.00 C ATOM 278 C ARG A 22 -9.401 1.859 -3.905 1.00 0.00 C ATOM 279 O ARG A 22 -9.821 2.736 -4.658 1.00 0.00 O ATOM 280 CB ARG A 22 -8.524 3.600 -2.350 1.00 0.00 C ATOM 281 CG ARG A 22 -10.012 3.938 -2.247 1.00 0.00 C ATOM 282 CD ARG A 22 -10.592 3.457 -0.917 1.00 0.00 C ATOM 283 NE ARG A 22 -9.708 3.863 0.198 1.00 0.00 N ATOM 284 CZ ARG A 22 -9.940 4.923 1.001 1.00 0.00 C ATOM 285 NH1 ARG A 22 -11.033 5.695 0.818 1.00 0.00 N ATOM 286 NH2 ARG A 22 -9.082 5.195 1.967 1.00 0.00 N ATOM 0 H ARG A 22 -6.363 2.798 -3.295 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.393 1.481 -2.035 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.056 3.704 -1.371 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.032 4.309 -3.016 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.151 5.015 -2.340 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.552 3.474 -3.072 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.588 3.875 -0.773 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.701 2.372 -0.929 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.871 3.307 0.371 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.690 5.479 0.069 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.201 6.494 1.429 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.258 4.608 2.098 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.243 5.992 2.582 1.00 0.00 H new ATOM 296 N ALA A 23 -9.820 0.601 -3.910 1.00 0.00 N ATOM 297 CA ALA A 23 -10.844 0.158 -4.839 1.00 0.00 C ATOM 298 C ALA A 23 -12.213 0.635 -4.350 1.00 0.00 C ATOM 299 O ALA A 23 -12.807 1.537 -4.938 1.00 0.00 O ATOM 300 CB ALA A 23 -10.775 -1.364 -4.986 1.00 0.00 C ATOM 0 H ALA A 23 -9.468 -0.124 -3.285 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.679 0.590 -5.826 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.544 -1.697 -5.683 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.793 -1.649 -5.365 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.939 -1.831 -4.015 1.00 0.00 H new ATOM 306 N ARG A 24 -12.674 0.007 -3.278 1.00 0.00 N ATOM 307 CA ARG A 24 -13.961 0.356 -2.702 1.00 0.00 C ATOM 308 C ARG A 24 -14.457 1.685 -3.277 1.00 0.00 C ATOM 309 O ARG A 24 -15.635 1.825 -3.601 1.00 0.00 O ATOM 310 CB ARG A 24 -13.872 0.470 -1.179 1.00 0.00 C ATOM 311 CG ARG A 24 -13.370 1.853 -0.761 1.00 0.00 C ATOM 312 CD ARG A 24 -13.280 1.966 0.762 1.00 0.00 C ATOM 313 NE ARG A 24 -12.003 1.390 1.240 1.00 0.00 N ATOM 314 CZ ARG A 24 -11.400 1.739 2.395 1.00 0.00 C ATOM 315 NH1 ARG A 24 -11.954 2.668 3.204 1.00 0.00 N ATOM 316 NH2 ARG A 24 -10.260 1.160 2.722 1.00 0.00 N ATOM 0 H ARG A 24 -12.179 -0.742 -2.793 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.663 -0.439 -2.955 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.852 0.287 -0.739 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.201 -0.297 -0.792 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.390 2.037 -1.201 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.042 2.620 -1.147 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.351 3.012 1.062 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.119 1.444 1.223 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.550 0.684 0.659 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.835 3.111 2.943 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.492 2.926 4.076 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.848 0.460 2.105 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.791 1.412 3.592 1.00 0.00 H new ATOM 326 N GLY A 25 -13.533 2.627 -3.386 1.00 0.00 N ATOM 327 CA GLY A 25 -13.860 3.940 -3.917 1.00 0.00 C ATOM 328 C GLY A 25 -12.851 4.368 -4.983 1.00 0.00 C ATOM 329 O GLY A 25 -13.104 4.219 -6.178 1.00 0.00 O ATOM 0 H GLY A 25 -12.557 2.508 -3.116 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.862 3.923 -4.346 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.871 4.671 -3.108 1.00 0.00 H new ATOM 333 N ASP A 26 -11.728 4.893 -4.514 1.00 0.00 N ATOM 334 CA ASP A 26 -10.680 5.343 -5.413 1.00 0.00 C ATOM 335 C ASP A 26 -9.315 5.041 -4.791 1.00 0.00 C ATOM 336 O ASP A 26 -8.971 5.590 -3.745 1.00 0.00 O ATOM 337 CB ASP A 26 -10.768 6.853 -5.649 1.00 0.00 C ATOM 338 CG ASP A 26 -12.169 7.449 -5.505 1.00 0.00 C ATOM 339 OD1 ASP A 26 -13.036 7.261 -6.372 1.00 0.00 O ATOM 340 OD2 ASP A 26 -12.359 8.142 -4.433 1.00 0.00 O ATOM 0 H ASP A 26 -11.522 5.016 -3.523 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.803 4.821 -6.362 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -10.102 7.355 -4.947 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.398 7.071 -6.651 1.00 0.00 H new ATOM 345 N ASP A 27 -8.575 4.169 -5.459 1.00 0.00 N ATOM 346 CA ASP A 27 -7.255 3.788 -4.984 1.00 0.00 C ATOM 347 C ASP A 27 -6.536 5.024 -4.442 1.00 0.00 C ATOM 348 O ASP A 27 -6.738 6.132 -4.938 1.00 0.00 O ATOM 349 CB ASP A 27 -6.408 3.208 -6.118 1.00 0.00 C ATOM 350 CG ASP A 27 -5.584 4.233 -6.900 1.00 0.00 C ATOM 351 OD1 ASP A 27 -4.351 4.290 -6.774 1.00 0.00 O ATOM 352 OD2 ASP A 27 -6.268 5.007 -7.674 1.00 0.00 O ATOM 0 H ASP A 27 -8.864 3.715 -6.326 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.381 3.035 -4.206 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.731 2.462 -5.701 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.066 2.687 -6.813 1.00 0.00 H new ATOM 357 N MET A 28 -5.711 4.794 -3.431 1.00 0.00 N ATOM 358 CA MET A 28 -4.961 5.876 -2.816 1.00 0.00 C ATOM 359 C MET A 28 -3.472 5.770 -3.152 1.00 0.00 C ATOM 360 O MET A 28 -3.018 6.320 -4.154 1.00 0.00 O ATOM 361 CB MET A 28 -5.147 5.827 -1.299 1.00 0.00 C ATOM 362 CG MET A 28 -6.631 5.846 -0.926 1.00 0.00 C ATOM 363 SD MET A 28 -7.234 7.526 -0.904 1.00 0.00 S ATOM 364 CE MET A 28 -7.342 7.839 -2.658 1.00 0.00 C ATOM 0 H MET A 28 -5.545 3.874 -3.022 1.00 0.00 H new ATOM 0 HA MET A 28 -5.336 6.822 -3.207 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.680 4.926 -0.901 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.642 6.677 -0.840 1.00 0.00 H new ATOM 0 HG2 MET A 28 -7.202 5.255 -1.642 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.774 5.387 0.052 1.00 0.00 H new ATOM 0 HE1 MET A 28 -8.273 8.361 -2.878 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.498 8.455 -2.970 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.320 6.893 -3.198 1.00 0.00 H new ATOM 372 N ASP A 29 -2.753 5.060 -2.296 1.00 0.00 N ATOM 373 CA ASP A 29 -1.325 4.875 -2.489 1.00 0.00 C ATOM 374 C ASP A 29 -0.987 3.387 -2.372 1.00 0.00 C ATOM 375 O ASP A 29 -1.496 2.569 -3.136 1.00 0.00 O ATOM 376 CB ASP A 29 -0.523 5.627 -1.425 1.00 0.00 C ATOM 377 CG ASP A 29 -0.728 7.144 -1.414 1.00 0.00 C ATOM 378 OD1 ASP A 29 -1.570 7.680 -2.148 1.00 0.00 O ATOM 379 OD2 ASP A 29 0.034 7.791 -0.597 1.00 0.00 O ATOM 0 H ASP A 29 -3.133 4.605 -1.466 1.00 0.00 H new ATOM 0 HA ASP A 29 -1.066 5.260 -3.475 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.789 5.232 -0.444 1.00 0.00 H new ATOM 0 HB3 ASP A 29 0.536 5.419 -1.576 1.00 0.00 H new ATOM 384 N ASP A 30 -0.130 3.082 -1.408 1.00 0.00 N ATOM 385 CA ASP A 30 0.283 1.708 -1.182 1.00 0.00 C ATOM 386 C ASP A 30 1.265 1.662 -0.010 1.00 0.00 C ATOM 387 O ASP A 30 2.436 2.005 -0.163 1.00 0.00 O ATOM 388 CB ASP A 30 0.987 1.133 -2.412 1.00 0.00 C ATOM 389 CG ASP A 30 1.867 2.126 -3.176 1.00 0.00 C ATOM 390 OD1 ASP A 30 2.012 2.037 -4.404 1.00 0.00 O ATOM 391 OD2 ASP A 30 2.425 3.032 -2.447 1.00 0.00 O ATOM 0 H ASP A 30 0.289 3.763 -0.775 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.609 1.119 -0.971 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.603 0.290 -2.099 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.233 0.740 -3.093 1.00 0.00 H new ATOM 396 N TYR A 31 0.753 1.235 1.135 1.00 0.00 N ATOM 397 CA TYR A 31 1.571 1.138 2.332 1.00 0.00 C ATOM 398 C TYR A 31 1.929 -0.317 2.637 1.00 0.00 C ATOM 399 O TYR A 31 1.376 -1.235 2.033 1.00 0.00 O ATOM 400 CB TYR A 31 0.713 1.690 3.473 1.00 0.00 C ATOM 401 CG TYR A 31 0.308 0.639 4.510 1.00 0.00 C ATOM 402 CD1 TYR A 31 -0.689 -0.269 4.219 1.00 0.00 C ATOM 403 CD2 TYR A 31 0.940 0.601 5.736 1.00 0.00 C ATOM 404 CE1 TYR A 31 -1.070 -1.257 5.194 1.00 0.00 C ATOM 405 CE2 TYR A 31 0.559 -0.387 6.713 1.00 0.00 C ATOM 406 CZ TYR A 31 -0.427 -1.268 6.393 1.00 0.00 C ATOM 407 OH TYR A 31 -0.787 -2.201 7.315 1.00 0.00 O ATOM 0 H TYR A 31 -0.219 0.952 1.259 1.00 0.00 H new ATOM 0 HA TYR A 31 2.504 1.688 2.205 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.262 2.488 3.974 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.188 2.138 3.053 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.184 -0.239 3.259 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.720 1.312 5.963 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.849 -1.974 4.979 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.045 -0.427 7.677 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.243 -2.090 8.122 1.00 0.00 H new ATOM 416 N CYS A 32 2.853 -0.482 3.571 1.00 0.00 N ATOM 417 CA CYS A 32 3.292 -1.812 3.962 1.00 0.00 C ATOM 418 C CYS A 32 2.066 -2.610 4.411 1.00 0.00 C ATOM 419 O CYS A 32 0.944 -2.109 4.366 1.00 0.00 O ATOM 420 CB CYS A 32 4.365 -1.754 5.051 1.00 0.00 C ATOM 421 SG CYS A 32 4.256 -0.304 6.162 1.00 0.00 S ATOM 0 H CYS A 32 3.310 0.282 4.069 1.00 0.00 H new ATOM 0 HA CYS A 32 3.756 -2.310 3.111 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.301 -2.660 5.653 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.346 -1.756 4.575 1.00 0.00 H new ATOM 425 N ASN A 33 2.323 -3.839 4.835 1.00 0.00 N ATOM 426 CA ASN A 33 1.254 -4.711 5.291 1.00 0.00 C ATOM 427 C ASN A 33 1.857 -5.903 6.036 1.00 0.00 C ATOM 428 O ASN A 33 1.276 -6.987 6.057 1.00 0.00 O ATOM 429 CB ASN A 33 0.443 -5.253 4.111 1.00 0.00 C ATOM 430 CG ASN A 33 1.331 -6.059 3.161 1.00 0.00 C ATOM 431 OD1 ASN A 33 2.547 -5.964 3.175 1.00 0.00 O ATOM 432 ND2 ASN A 33 0.657 -6.854 2.335 1.00 0.00 N ATOM 0 H ASN A 33 3.255 -4.251 4.872 1.00 0.00 H new ATOM 0 HA ASN A 33 0.600 -4.130 5.942 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -0.367 -5.883 4.480 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -0.017 -4.426 3.571 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.159 -7.432 1.661 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.362 -6.886 2.376 1.00 0.00 H new ATOM 438 N GLY A 34 3.018 -5.663 6.630 1.00 0.00 N ATOM 439 CA GLY A 34 3.707 -6.703 7.375 1.00 0.00 C ATOM 440 C GLY A 34 4.019 -7.903 6.479 1.00 0.00 C ATOM 441 O GLY A 34 4.368 -8.975 6.971 1.00 0.00 O ATOM 0 H GLY A 34 3.498 -4.763 6.610 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.632 -6.305 7.791 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.091 -7.022 8.215 1.00 0.00 H new ATOM 445 N LYS A 35 3.881 -7.683 5.180 1.00 0.00 N ATOM 446 CA LYS A 35 4.144 -8.734 4.211 1.00 0.00 C ATOM 447 C LYS A 35 5.022 -8.178 3.089 1.00 0.00 C ATOM 448 O LYS A 35 6.133 -8.660 2.868 1.00 0.00 O ATOM 449 CB LYS A 35 2.832 -9.348 3.718 1.00 0.00 C ATOM 450 CG LYS A 35 3.080 -10.696 3.038 1.00 0.00 C ATOM 451 CD LYS A 35 2.023 -11.722 3.455 1.00 0.00 C ATOM 452 CE LYS A 35 2.361 -13.110 2.905 1.00 0.00 C ATOM 453 NZ LYS A 35 1.133 -13.801 2.452 1.00 0.00 N ATOM 0 H LYS A 35 3.591 -6.793 4.776 1.00 0.00 H new ATOM 0 HA LYS A 35 4.697 -9.551 4.675 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.150 -9.480 4.558 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.348 -8.667 3.018 1.00 0.00 H new ATOM 0 HG2 LYS A 35 3.063 -10.570 1.955 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.072 -11.063 3.301 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.960 -11.763 4.542 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.044 -11.410 3.090 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.061 -13.018 2.075 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.856 -13.702 3.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.380 -14.741 2.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.478 -13.905 3.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.677 -13.243 1.702 1.00 0.00 H new ATOM 462 N THR A 36 4.492 -7.172 2.408 1.00 0.00 N ATOM 463 CA THR A 36 5.215 -6.546 1.314 1.00 0.00 C ATOM 464 C THR A 36 4.930 -5.043 1.278 1.00 0.00 C ATOM 465 O THR A 36 4.177 -4.530 2.105 1.00 0.00 O ATOM 466 CB THR A 36 4.834 -7.269 0.021 1.00 0.00 C ATOM 467 OG1 THR A 36 5.555 -6.573 -0.992 1.00 0.00 O ATOM 468 CG2 THR A 36 3.366 -7.058 -0.357 1.00 0.00 C ATOM 0 H THR A 36 3.571 -6.775 2.593 1.00 0.00 H new ATOM 0 HA THR A 36 6.293 -6.637 1.448 1.00 0.00 H new ATOM 0 HB THR A 36 5.032 -8.335 0.130 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.367 -6.978 -1.864 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.148 -7.592 -1.282 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.727 -7.437 0.440 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.176 -5.994 -0.499 1.00 0.00 H new ATOM 476 N CYS A 37 5.545 -4.380 0.310 1.00 0.00 N ATOM 477 CA CYS A 37 5.367 -2.946 0.155 1.00 0.00 C ATOM 478 C CYS A 37 5.074 -2.655 -1.318 1.00 0.00 C ATOM 479 O CYS A 37 5.854 -1.981 -1.989 1.00 0.00 O ATOM 480 CB CYS A 37 6.583 -2.167 0.660 1.00 0.00 C ATOM 481 SG CYS A 37 8.140 -2.507 -0.240 1.00 0.00 S ATOM 0 H CYS A 37 6.167 -4.809 -0.375 1.00 0.00 H new ATOM 0 HA CYS A 37 4.527 -2.613 0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.367 -1.101 0.594 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.732 -2.397 1.715 1.00 0.00 H new ATOM 485 N ASP A 38 3.947 -3.178 -1.779 1.00 0.00 N ATOM 486 CA ASP A 38 3.540 -2.982 -3.160 1.00 0.00 C ATOM 487 C ASP A 38 2.024 -2.790 -3.219 1.00 0.00 C ATOM 488 O ASP A 38 1.324 -3.545 -3.892 1.00 0.00 O ATOM 489 CB ASP A 38 3.896 -4.201 -4.016 1.00 0.00 C ATOM 490 CG ASP A 38 3.037 -5.441 -3.763 1.00 0.00 C ATOM 491 OD1 ASP A 38 2.709 -5.767 -2.612 1.00 0.00 O ATOM 492 OD2 ASP A 38 2.698 -6.095 -4.822 1.00 0.00 O ATOM 0 H ASP A 38 3.303 -3.738 -1.220 1.00 0.00 H new ATOM 0 HA ASP A 38 4.061 -2.105 -3.544 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.810 -3.926 -5.067 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.940 -4.458 -3.839 1.00 0.00 H new ATOM 497 N CYS A 39 1.561 -1.773 -2.507 1.00 0.00 N ATOM 498 CA CYS A 39 0.140 -1.471 -2.470 1.00 0.00 C ATOM 499 C CYS A 39 -0.485 -2.243 -1.306 1.00 0.00 C ATOM 500 O CYS A 39 -1.678 -2.540 -1.323 1.00 0.00 O ATOM 501 CB CYS A 39 -0.542 -1.793 -3.801 1.00 0.00 C ATOM 502 SG CYS A 39 -1.451 -3.381 -3.833 1.00 0.00 S ATOM 0 H CYS A 39 2.145 -1.148 -1.951 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.003 -0.402 -2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.237 -0.988 -4.041 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.214 -1.807 -4.586 1.00 0.00 H new ATOM 506 N PRO A 40 0.372 -2.556 -0.297 1.00 0.00 N ATOM 507 CA PRO A 40 -0.084 -3.288 0.872 1.00 0.00 C ATOM 508 C PRO A 40 -0.903 -2.387 1.798 1.00 0.00 C ATOM 509 O PRO A 40 -0.471 -2.076 2.908 1.00 0.00 O ATOM 510 CB PRO A 40 1.183 -3.816 1.524 1.00 0.00 C ATOM 511 CG PRO A 40 2.320 -2.978 0.965 1.00 0.00 C ATOM 512 CD PRO A 40 1.791 -2.221 -0.242 1.00 0.00 C ATOM 0 HA PRO A 40 -0.757 -4.107 0.620 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.130 -3.728 2.609 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.328 -4.872 1.297 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.689 -2.283 1.720 1.00 0.00 H new ATOM 0 HG3 PRO A 40 3.158 -3.614 0.680 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.940 -1.147 -0.132 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.305 -2.523 -1.155 1.00 0.00 H new ATOM 517 N ARG A 41 -2.069 -1.994 1.310 1.00 0.00 N ATOM 518 CA ARG A 41 -2.952 -1.135 2.080 1.00 0.00 C ATOM 519 C ARG A 41 -4.139 -0.686 1.224 1.00 0.00 C ATOM 520 O ARG A 41 -4.458 0.500 1.173 1.00 0.00 O ATOM 521 CB ARG A 41 -2.208 0.100 2.596 1.00 0.00 C ATOM 522 CG ARG A 41 -3.153 1.030 3.358 1.00 0.00 C ATOM 523 CD ARG A 41 -2.453 1.649 4.570 1.00 0.00 C ATOM 524 NE ARG A 41 -2.828 0.916 5.800 1.00 0.00 N ATOM 525 CZ ARG A 41 -3.960 1.140 6.500 1.00 0.00 C ATOM 526 NH1 ARG A 41 -4.839 2.082 6.097 1.00 0.00 N ATOM 527 NH2 ARG A 41 -4.194 0.426 7.585 1.00 0.00 N ATOM 0 H ARG A 41 -2.424 -2.255 0.390 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.313 -1.711 2.932 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.392 -0.209 3.249 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.761 0.636 1.759 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.505 1.820 2.694 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.031 0.473 3.686 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.372 1.616 4.432 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.730 2.699 4.664 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.191 0.196 6.140 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.650 2.630 5.258 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.692 2.245 6.631 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.524 -0.283 7.883 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.045 0.583 8.125 1.00 0.00 H new ATOM 537 N ASN A 42 -4.757 -1.659 0.571 1.00 0.00 N ATOM 538 CA ASN A 42 -5.900 -1.379 -0.281 1.00 0.00 C ATOM 539 C ASN A 42 -7.025 -2.365 0.043 1.00 0.00 C ATOM 540 O ASN A 42 -7.607 -2.967 -0.858 1.00 0.00 O ATOM 541 CB ASN A 42 -5.539 -1.544 -1.758 1.00 0.00 C ATOM 542 CG ASN A 42 -5.015 -2.953 -2.041 1.00 0.00 C ATOM 543 OD1 ASN A 42 -4.223 -3.437 -1.089 1.00 0.00 O flip ATOM 544 ND2 ASN A 42 -5.309 -3.561 -3.058 1.00 0.00 N flip ATOM 0 H ASN A 42 -4.488 -2.642 0.615 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.213 -0.351 -0.099 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.416 -1.348 -2.374 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.784 -0.809 -2.036 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -5.923 -3.131 -3.750 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.941 -4.499 -3.216 1.00 0.00 H new ATOM 550 N PRO A 43 -7.306 -2.502 1.367 1.00 0.00 N ATOM 551 CA PRO A 43 -8.351 -3.404 1.821 1.00 0.00 C ATOM 552 C PRO A 43 -9.737 -2.816 1.553 1.00 0.00 C ATOM 553 O PRO A 43 -10.523 -2.623 2.480 1.00 0.00 O ATOM 554 CB PRO A 43 -8.071 -3.617 3.299 1.00 0.00 C ATOM 555 CG PRO A 43 -7.166 -2.472 3.723 1.00 0.00 C ATOM 556 CD PRO A 43 -6.637 -1.806 2.463 1.00 0.00 C ATOM 0 HA PRO A 43 -8.348 -4.355 1.288 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.996 -3.617 3.875 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.589 -4.579 3.470 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.717 -1.755 4.331 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.343 -2.842 4.334 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.865 -0.740 2.453 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.554 -1.901 2.390 1.00 0.00 H new ATOM 561 N HIS A 44 -9.995 -2.546 0.282 1.00 0.00 N ATOM 562 CA HIS A 44 -11.273 -1.983 -0.119 1.00 0.00 C ATOM 563 C HIS A 44 -12.177 -3.094 -0.657 1.00 0.00 C ATOM 564 O HIS A 44 -12.166 -4.211 -0.142 1.00 0.00 O ATOM 565 CB HIS A 44 -11.074 -0.843 -1.121 1.00 0.00 C ATOM 566 CG HIS A 44 -9.906 0.058 -0.801 1.00 0.00 C ATOM 567 ND1 HIS A 44 -8.991 -0.226 0.197 1.00 0.00 N ATOM 568 CD2 HIS A 44 -9.514 1.240 -1.358 1.00 0.00 C ATOM 569 CE1 HIS A 44 -8.093 0.747 0.230 1.00 0.00 C ATOM 570 NE2 HIS A 44 -8.419 1.655 -0.733 1.00 0.00 N ATOM 0 H HIS A 44 -9.341 -2.707 -0.484 1.00 0.00 H new ATOM 0 HA HIS A 44 -11.770 -1.545 0.747 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -10.931 -1.267 -2.115 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -11.983 -0.243 -1.158 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -9.005 -1.045 0.804 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -10.010 1.751 -2.170 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.250 0.810 0.902 1.00 0.00 H new ATOM 577 N LYS A 45 -12.938 -2.748 -1.685 1.00 0.00 N ATOM 578 CA LYS A 45 -13.847 -3.702 -2.298 1.00 0.00 C ATOM 579 C LYS A 45 -13.127 -4.423 -3.439 1.00 0.00 C ATOM 580 O LYS A 45 -13.667 -4.548 -4.537 1.00 0.00 O ATOM 581 CB LYS A 45 -15.141 -3.010 -2.727 1.00 0.00 C ATOM 582 CG LYS A 45 -14.882 -2.017 -3.862 1.00 0.00 C ATOM 583 CD LYS A 45 -15.344 -2.587 -5.204 1.00 0.00 C ATOM 584 CE LYS A 45 -14.296 -2.342 -6.292 1.00 0.00 C ATOM 585 NZ LYS A 45 -14.782 -1.338 -7.265 1.00 0.00 N ATOM 0 H LYS A 45 -12.944 -1.820 -2.109 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.145 -4.463 -1.577 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -15.867 -3.756 -3.051 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -15.578 -2.489 -1.876 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -15.406 -1.083 -3.660 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -13.819 -1.782 -3.909 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -15.528 -3.657 -5.105 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -16.289 -2.127 -5.493 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -13.367 -1.997 -5.839 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -14.072 -3.277 -6.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -14.058 -1.184 -7.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -15.657 -1.681 -7.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -14.973 -0.442 -6.773 1.00 0.00 H new ATOM 594 N GLY A 46 -11.919 -4.879 -3.141 1.00 0.00 N ATOM 595 CA GLY A 46 -11.121 -5.586 -4.128 1.00 0.00 C ATOM 596 C GLY A 46 -9.655 -5.657 -3.698 1.00 0.00 C ATOM 597 O GLY A 46 -9.026 -6.710 -3.795 1.00 0.00 O ATOM 0 H GLY A 46 -11.474 -4.772 -2.230 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -11.513 -6.594 -4.264 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -11.197 -5.082 -5.091 1.00 0.00 H new ATOM 601 N PRO A 47 -9.138 -4.493 -3.220 1.00 0.00 N ATOM 602 CA PRO A 47 -7.758 -4.414 -2.774 1.00 0.00 C ATOM 603 C PRO A 47 -7.581 -5.092 -1.415 1.00 0.00 C ATOM 604 O PRO A 47 -8.512 -5.706 -0.897 1.00 0.00 O ATOM 605 CB PRO A 47 -7.440 -2.928 -2.744 1.00 0.00 C ATOM 606 CG PRO A 47 -8.781 -2.214 -2.723 1.00 0.00 C ATOM 607 CD PRO A 47 -9.854 -3.227 -3.091 1.00 0.00 C ATOM 0 HA PRO A 47 -7.071 -4.942 -3.435 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.848 -2.673 -1.865 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -6.856 -2.636 -3.617 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.975 -1.794 -1.736 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.782 -1.383 -3.429 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -10.625 -3.284 -2.323 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.352 -2.957 -4.022 1.00 0.00 H new ATOM 612 N ALA A 48 -6.379 -4.956 -0.874 1.00 0.00 N ATOM 613 CA ALA A 48 -6.067 -5.549 0.416 1.00 0.00 C ATOM 614 C ALA A 48 -4.670 -6.170 0.363 1.00 0.00 C ATOM 615 O ALA A 48 -4.520 -7.339 0.013 1.00 0.00 O ATOM 616 CB ALA A 48 -7.146 -6.568 0.783 1.00 0.00 C ATOM 0 H ALA A 48 -5.609 -4.444 -1.305 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.059 -4.788 1.197 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.912 -7.013 1.750 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -8.114 -6.070 0.837 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -7.182 -7.349 0.024 1.00 0.00 H new ATOM 622 N THR A 49 -3.683 -5.361 0.717 1.00 0.00 N ATOM 623 CA THR A 49 -2.304 -5.816 0.714 1.00 0.00 C ATOM 624 C THR A 49 -1.550 -5.244 1.917 1.00 0.00 C ATOM 625 O THR A 49 -2.140 -4.571 2.760 1.00 0.00 O ATOM 626 CB THR A 49 -1.681 -5.433 -0.631 1.00 0.00 C ATOM 627 OG1 THR A 49 -2.309 -6.307 -1.565 1.00 0.00 O ATOM 628 CG2 THR A 49 -0.199 -5.800 -0.715 1.00 0.00 C ATOM 0 H THR A 49 -3.811 -4.392 1.008 1.00 0.00 H new ATOM 0 HA THR A 49 -2.246 -6.899 0.819 1.00 0.00 H new ATOM 0 HB THR A 49 -1.799 -4.362 -0.794 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.965 -6.126 -2.465 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.194 -5.507 -1.689 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.350 -5.279 0.069 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.083 -6.876 -0.586 1.00 0.00 H new