USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 284 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -105:sc= 0.0659 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 19 HIS : no HD1:sc= -2.34! C(o=-2.3!,f=-3.7!) USER MOD Single : A 25 HIS : no HD1:sc= -8.09! C(o=-8.1!,f=-6.9!) USER MOD Single : A 28 SER OG : rot 138:sc= 0.381 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 139:sc= -3.17! USER MOD Single : A 34 SER OG : rot -93:sc= 0.85 USER MOD Single : A 38 MET CE :methyl 152:sc= -7.91! (180deg=-10.2!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.184 K(o=-0.18,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.343 -7.629 -8.367 1.00 0.00 N ATOM 2 CA ALA A 1 -3.903 -6.647 -7.335 1.00 0.00 C ATOM 3 C ALA A 1 -4.980 -6.494 -6.258 1.00 0.00 C ATOM 4 O ALA A 1 -6.143 -6.760 -6.487 1.00 0.00 O ATOM 5 CB ALA A 1 -3.712 -5.335 -8.093 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.830 -8.524 -8.236 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.365 -7.798 -8.272 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.142 -7.251 -9.315 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.990 -6.961 -6.828 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.387 -4.559 -7.400 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.957 -5.469 -8.868 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.655 -5.040 -8.552 1.00 0.00 H new ATOM 13 N VAL A 2 -4.600 -6.066 -5.085 1.00 0.00 N ATOM 14 CA VAL A 2 -5.603 -5.897 -3.994 1.00 0.00 C ATOM 15 C VAL A 2 -5.628 -4.442 -3.518 1.00 0.00 C ATOM 16 O VAL A 2 -5.220 -3.540 -4.225 1.00 0.00 O ATOM 17 CB VAL A 2 -5.130 -6.822 -2.874 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.285 -8.279 -3.315 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.660 -6.539 -2.567 1.00 0.00 C ATOM 0 H VAL A 2 -3.641 -5.826 -4.835 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.614 -6.139 -4.321 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.730 -6.646 -1.981 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.947 -8.939 -2.516 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.333 -8.483 -3.536 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.685 -8.455 -4.208 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.322 -7.199 -1.768 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.061 -6.715 -3.461 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.547 -5.501 -2.253 1.00 0.00 H new ATOM 29 N ARG A 3 -6.111 -4.205 -2.327 1.00 0.00 N ATOM 30 CA ARG A 3 -6.181 -2.810 -1.812 1.00 0.00 C ATOM 31 C ARG A 3 -5.967 -2.791 -0.294 1.00 0.00 C ATOM 32 O ARG A 3 -6.705 -3.393 0.461 1.00 0.00 O ATOM 33 CB ARG A 3 -7.601 -2.359 -2.169 1.00 0.00 C ATOM 34 CG ARG A 3 -8.088 -1.273 -1.198 1.00 0.00 C ATOM 35 CD ARG A 3 -7.042 -0.161 -1.087 1.00 0.00 C ATOM 36 NE ARG A 3 -7.393 0.575 0.162 1.00 0.00 N ATOM 37 CZ ARG A 3 -7.826 1.803 0.093 1.00 0.00 C ATOM 38 NH1 ARG A 3 -8.550 2.183 -0.924 1.00 0.00 N ATOM 39 NH2 ARG A 3 -7.535 2.652 1.041 1.00 0.00 N ATOM 0 H ARG A 3 -6.460 -4.920 -1.689 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.417 -2.159 -2.237 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.620 -1.976 -3.189 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.278 -3.213 -2.136 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.034 -0.860 -1.547 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.273 -1.708 -0.216 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.034 -0.571 -1.033 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.072 0.498 -1.955 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.294 0.118 1.069 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.777 1.519 -1.665 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.889 3.144 -0.978 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.969 2.355 1.836 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.874 3.613 0.987 1.00 0.00 H new ATOM 53 N ILE A 4 -4.959 -2.092 0.151 1.00 0.00 N ATOM 54 CA ILE A 4 -4.684 -2.013 1.612 1.00 0.00 C ATOM 55 C ILE A 4 -5.178 -0.668 2.158 1.00 0.00 C ATOM 56 O ILE A 4 -5.260 0.310 1.444 1.00 0.00 O ATOM 57 CB ILE A 4 -3.163 -2.126 1.723 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.757 -3.597 1.624 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.695 -1.558 3.064 1.00 0.00 C ATOM 60 CD1 ILE A 4 -3.317 -4.363 2.824 1.00 0.00 C ATOM 0 H ILE A 4 -4.311 -1.570 -0.439 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.189 -2.790 2.185 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.700 -1.561 0.914 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.134 -4.028 0.696 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.671 -3.684 1.598 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.611 -1.642 3.136 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.983 -0.509 3.136 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.157 -2.118 3.877 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -3.028 -5.412 2.754 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.919 -3.938 3.745 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.404 -4.286 2.829 1.00 0.00 H new ATOM 72 N GLY A 5 -5.521 -0.618 3.416 1.00 0.00 N ATOM 73 CA GLY A 5 -6.025 0.657 4.001 1.00 0.00 C ATOM 74 C GLY A 5 -4.882 1.666 4.156 1.00 0.00 C ATOM 75 O GLY A 5 -4.877 2.694 3.509 1.00 0.00 O ATOM 0 H GLY A 5 -5.474 -1.404 4.064 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.802 1.075 3.362 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.481 0.463 4.972 1.00 0.00 H new ATOM 79 N PRO A 6 -3.954 1.348 5.021 1.00 0.00 N ATOM 80 CA PRO A 6 -2.803 2.251 5.270 1.00 0.00 C ATOM 81 C PRO A 6 -1.763 2.200 4.149 1.00 0.00 C ATOM 82 O PRO A 6 -0.629 2.583 4.343 1.00 0.00 O ATOM 83 CB PRO A 6 -2.207 1.734 6.566 1.00 0.00 C ATOM 84 CG PRO A 6 -2.621 0.296 6.650 1.00 0.00 C ATOM 85 CD PRO A 6 -3.890 0.136 5.844 1.00 0.00 C ATOM 0 HA PRO A 6 -3.118 3.293 5.319 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.121 1.831 6.565 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.577 2.300 7.421 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.836 -0.352 6.260 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.787 0.006 7.687 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.858 -0.762 5.227 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.763 0.048 6.491 1.00 0.00 H new ATOM 93 N CYS A 7 -2.126 1.771 2.976 1.00 0.00 N ATOM 94 CA CYS A 7 -1.133 1.754 1.872 1.00 0.00 C ATOM 95 C CYS A 7 -1.292 3.056 1.097 1.00 0.00 C ATOM 96 O CYS A 7 -0.345 3.614 0.581 1.00 0.00 O ATOM 97 CB CYS A 7 -1.500 0.547 1.015 1.00 0.00 C ATOM 98 SG CYS A 7 -0.371 -0.829 1.362 1.00 0.00 S ATOM 0 H CYS A 7 -3.058 1.434 2.735 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.098 1.678 2.206 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.527 0.245 1.219 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.449 0.812 -0.041 1.00 0.00 H new ATOM 103 N ASP A 8 -2.492 3.570 1.068 1.00 0.00 N ATOM 104 CA ASP A 8 -2.733 4.869 0.392 1.00 0.00 C ATOM 105 C ASP A 8 -2.486 5.971 1.419 1.00 0.00 C ATOM 106 O ASP A 8 -2.040 7.055 1.101 1.00 0.00 O ATOM 107 CB ASP A 8 -4.201 4.845 -0.035 1.00 0.00 C ATOM 108 CG ASP A 8 -4.408 5.824 -1.193 1.00 0.00 C ATOM 109 OD1 ASP A 8 -3.699 5.702 -2.178 1.00 0.00 O ATOM 110 OD2 ASP A 8 -5.273 6.675 -1.074 1.00 0.00 O ATOM 0 H ASP A 8 -3.317 3.141 1.487 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.088 5.041 -0.470 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.486 3.838 -0.340 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.840 5.117 0.805 1.00 0.00 H new ATOM 115 N GLN A 9 -2.752 5.673 2.667 1.00 0.00 N ATOM 116 CA GLN A 9 -2.513 6.667 3.746 1.00 0.00 C ATOM 117 C GLN A 9 -1.008 6.825 3.937 1.00 0.00 C ATOM 118 O GLN A 9 -0.493 7.921 4.036 1.00 0.00 O ATOM 119 CB GLN A 9 -3.156 6.065 4.996 1.00 0.00 C ATOM 120 CG GLN A 9 -4.670 5.975 4.796 1.00 0.00 C ATOM 121 CD GLN A 9 -5.325 5.463 6.080 1.00 0.00 C ATOM 122 OE1 GLN A 9 -4.688 5.387 7.112 1.00 0.00 O ATOM 123 NE2 GLN A 9 -6.580 5.108 6.060 1.00 0.00 N ATOM 0 H GLN A 9 -3.126 4.778 2.981 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.929 7.650 3.524 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.744 5.074 5.189 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.929 6.680 5.867 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.072 6.954 4.536 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.899 5.306 3.967 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.114 5.172 5.194 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.027 4.766 6.911 1.00 0.00 H new ATOM 132 N VAL A 10 -0.289 5.732 3.966 1.00 0.00 N ATOM 133 CA VAL A 10 1.190 5.829 4.125 1.00 0.00 C ATOM 134 C VAL A 10 1.846 5.905 2.739 1.00 0.00 C ATOM 135 O VAL A 10 3.046 5.779 2.596 1.00 0.00 O ATOM 136 CB VAL A 10 1.601 4.548 4.858 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.735 3.394 3.859 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.944 4.772 5.556 1.00 0.00 C ATOM 0 H VAL A 10 -0.660 4.785 3.887 1.00 0.00 H new ATOM 0 HA VAL A 10 1.499 6.716 4.678 1.00 0.00 H new ATOM 0 HB VAL A 10 0.839 4.297 5.596 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.027 2.487 4.388 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.779 3.231 3.361 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.494 3.642 3.117 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.239 3.862 6.078 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.701 5.026 4.815 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.850 5.588 6.273 1.00 0.00 H new ATOM 148 N CYS A 11 1.055 6.112 1.719 1.00 0.00 N ATOM 149 CA CYS A 11 1.605 6.200 0.336 1.00 0.00 C ATOM 150 C CYS A 11 2.518 7.424 0.189 1.00 0.00 C ATOM 151 O CYS A 11 3.576 7.332 -0.400 1.00 0.00 O ATOM 152 CB CYS A 11 0.376 6.343 -0.563 1.00 0.00 C ATOM 153 SG CYS A 11 0.735 5.672 -2.206 1.00 0.00 S ATOM 0 H CYS A 11 0.043 6.225 1.787 1.00 0.00 H new ATOM 0 HA CYS A 11 2.209 5.329 0.081 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.471 5.817 -0.123 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.093 7.393 -0.643 1.00 0.00 H new ATOM 158 N PRO A 12 2.080 8.538 0.722 1.00 0.00 N ATOM 159 CA PRO A 12 2.883 9.780 0.628 1.00 0.00 C ATOM 160 C PRO A 12 4.038 9.754 1.634 1.00 0.00 C ATOM 161 O PRO A 12 4.768 10.713 1.779 1.00 0.00 O ATOM 162 CB PRO A 12 1.885 10.880 0.973 1.00 0.00 C ATOM 163 CG PRO A 12 0.833 10.216 1.804 1.00 0.00 C ATOM 164 CD PRO A 12 0.821 8.750 1.448 1.00 0.00 C ATOM 0 HA PRO A 12 3.341 9.918 -0.351 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.367 11.689 1.522 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.456 11.318 0.072 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.044 10.350 2.865 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.143 10.663 1.614 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.767 8.125 2.340 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.041 8.499 0.830 1.00 0.00 H new ATOM 172 N ARG A 13 4.211 8.661 2.327 1.00 0.00 N ATOM 173 CA ARG A 13 5.323 8.578 3.319 1.00 0.00 C ATOM 174 C ARG A 13 6.627 8.199 2.613 1.00 0.00 C ATOM 175 O ARG A 13 6.680 8.085 1.405 1.00 0.00 O ATOM 176 CB ARG A 13 4.904 7.480 4.296 1.00 0.00 C ATOM 177 CG ARG A 13 3.735 7.973 5.151 1.00 0.00 C ATOM 178 CD ARG A 13 4.220 9.080 6.089 1.00 0.00 C ATOM 179 NE ARG A 13 3.100 10.058 6.140 1.00 0.00 N ATOM 180 CZ ARG A 13 3.310 11.307 5.825 1.00 0.00 C ATOM 181 NH1 ARG A 13 3.614 11.627 4.597 1.00 0.00 N ATOM 182 NH2 ARG A 13 3.216 12.236 6.738 1.00 0.00 N ATOM 0 H ARG A 13 3.633 7.824 2.250 1.00 0.00 H new ATOM 0 HA ARG A 13 5.497 9.527 3.826 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.614 6.583 3.748 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.744 7.207 4.934 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.936 8.348 4.512 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.320 7.148 5.729 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.446 8.687 7.080 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.132 9.544 5.714 1.00 0.00 H new ATOM 0 HE ARG A 13 2.168 9.752 6.421 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.687 10.901 3.884 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.778 12.603 4.350 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.978 11.986 7.698 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.380 13.212 6.491 1.00 0.00 H new ATOM 196 N ILE A 14 7.681 8.004 3.357 1.00 0.00 N ATOM 197 CA ILE A 14 8.980 7.634 2.724 1.00 0.00 C ATOM 198 C ILE A 14 8.809 6.402 1.834 1.00 0.00 C ATOM 199 O ILE A 14 7.708 5.994 1.520 1.00 0.00 O ATOM 200 CB ILE A 14 9.927 7.326 3.884 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.301 6.262 4.791 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.177 8.599 4.689 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.200 6.035 6.008 1.00 0.00 C ATOM 0 H ILE A 14 7.700 8.084 4.374 1.00 0.00 H new ATOM 0 HA ILE A 14 9.363 8.434 2.090 1.00 0.00 H new ATOM 0 HB ILE A 14 10.872 6.953 3.490 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.309 6.581 5.113 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.173 5.330 4.241 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.852 8.380 5.516 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.626 9.355 4.045 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.231 8.973 5.082 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.754 5.278 6.653 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.182 5.697 5.677 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.305 6.968 6.562 1.00 0.00 H new ATOM 215 N VAL A 15 9.895 5.810 1.423 1.00 0.00 N ATOM 216 CA VAL A 15 9.807 4.607 0.546 1.00 0.00 C ATOM 217 C VAL A 15 9.565 3.329 1.363 1.00 0.00 C ATOM 218 O VAL A 15 8.779 2.492 0.963 1.00 0.00 O ATOM 219 CB VAL A 15 11.154 4.526 -0.165 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.266 3.171 -0.869 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.255 5.650 -1.198 1.00 0.00 C ATOM 0 H VAL A 15 10.842 6.107 1.656 1.00 0.00 H new ATOM 0 HA VAL A 15 8.972 4.691 -0.150 1.00 0.00 H new ATOM 0 HB VAL A 15 11.961 4.631 0.560 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.226 3.105 -1.380 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.191 2.371 -0.132 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.460 3.071 -1.596 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.218 5.592 -1.706 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.453 5.546 -1.928 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.167 6.614 -0.697 1.00 0.00 H new ATOM 231 N PRO A 16 10.252 3.198 2.473 1.00 0.00 N ATOM 232 CA PRO A 16 10.088 1.985 3.308 1.00 0.00 C ATOM 233 C PRO A 16 8.728 2.005 4.005 1.00 0.00 C ATOM 234 O PRO A 16 8.313 1.034 4.607 1.00 0.00 O ATOM 235 CB PRO A 16 11.235 2.071 4.309 1.00 0.00 C ATOM 236 CG PRO A 16 11.576 3.524 4.386 1.00 0.00 C ATOM 237 CD PRO A 16 11.219 4.140 3.057 1.00 0.00 C ATOM 0 HA PRO A 16 10.116 1.058 2.735 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.938 1.684 5.284 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.091 1.482 3.979 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.024 4.006 5.193 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.636 3.659 4.600 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.784 5.132 3.181 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.097 4.254 2.422 1.00 0.00 H new ATOM 245 N GLU A 17 8.024 3.098 3.911 1.00 0.00 N ATOM 246 CA GLU A 17 6.683 3.176 4.548 1.00 0.00 C ATOM 247 C GLU A 17 5.614 2.809 3.517 1.00 0.00 C ATOM 248 O GLU A 17 4.481 2.525 3.851 1.00 0.00 O ATOM 249 CB GLU A 17 6.532 4.632 4.987 1.00 0.00 C ATOM 250 CG GLU A 17 6.830 4.751 6.483 1.00 0.00 C ATOM 251 CD GLU A 17 5.743 4.028 7.282 1.00 0.00 C ATOM 252 OE1 GLU A 17 5.125 3.133 6.729 1.00 0.00 O ATOM 253 OE2 GLU A 17 5.546 4.383 8.432 1.00 0.00 O ATOM 0 H GLU A 17 8.321 3.941 3.420 1.00 0.00 H new ATOM 0 HA GLU A 17 6.575 2.493 5.391 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.213 5.266 4.419 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.521 4.982 4.778 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.806 4.320 6.705 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.872 5.801 6.773 1.00 0.00 H new ATOM 260 N ARG A 18 5.976 2.810 2.262 1.00 0.00 N ATOM 261 CA ARG A 18 4.994 2.461 1.197 1.00 0.00 C ATOM 262 C ARG A 18 5.116 0.977 0.835 1.00 0.00 C ATOM 263 O ARG A 18 4.153 0.240 0.872 1.00 0.00 O ATOM 264 CB ARG A 18 5.377 3.337 0.004 1.00 0.00 C ATOM 265 CG ARG A 18 4.290 4.388 -0.228 1.00 0.00 C ATOM 266 CD ARG A 18 4.609 5.181 -1.499 1.00 0.00 C ATOM 267 NE ARG A 18 5.614 6.195 -1.076 1.00 0.00 N ATOM 268 CZ ARG A 18 6.390 6.756 -1.962 1.00 0.00 C ATOM 269 NH1 ARG A 18 5.917 7.070 -3.137 1.00 0.00 N ATOM 270 NH2 ARG A 18 7.639 7.001 -1.674 1.00 0.00 N ATOM 0 H ARG A 18 6.913 3.038 1.928 1.00 0.00 H new ATOM 0 HA ARG A 18 3.964 2.629 1.511 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.335 3.824 0.189 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.499 2.722 -0.888 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.317 3.906 -0.322 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.231 5.061 0.628 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.007 4.533 -2.280 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.715 5.656 -1.903 1.00 0.00 H new ATOM 0 HE ARG A 18 5.696 6.451 -0.092 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.941 6.877 -3.362 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.523 7.509 -3.830 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.009 6.754 -0.756 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.246 7.440 -2.367 1.00 0.00 H new ATOM 284 N HIS A 19 6.294 0.533 0.487 1.00 0.00 N ATOM 285 CA HIS A 19 6.467 -0.903 0.125 1.00 0.00 C ATOM 286 C HIS A 19 6.147 -1.795 1.328 1.00 0.00 C ATOM 287 O HIS A 19 5.800 -2.951 1.181 1.00 0.00 O ATOM 288 CB HIS A 19 7.940 -1.034 -0.257 1.00 0.00 C ATOM 289 CG HIS A 19 8.108 -0.731 -1.721 1.00 0.00 C ATOM 290 ND1 HIS A 19 7.542 -1.519 -2.710 1.00 0.00 N ATOM 291 CD2 HIS A 19 8.777 0.272 -2.377 1.00 0.00 C ATOM 292 CE1 HIS A 19 7.877 -0.982 -3.897 1.00 0.00 C ATOM 293 NE2 HIS A 19 8.630 0.111 -3.752 1.00 0.00 N ATOM 0 H HIS A 19 7.140 1.100 0.438 1.00 0.00 H new ATOM 0 HA HIS A 19 5.803 -1.209 -0.683 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.543 -0.349 0.339 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.295 -2.042 -0.040 1.00 0.00 H new ATOM 0 HD2 HIS A 19 9.333 1.065 -1.899 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.574 -1.386 -4.852 1.00 0.00 H new ATOM 0 HE2 HIS A 19 9.015 0.701 -4.490 1.00 0.00 H new ATOM 301 N GLU A 20 6.267 -1.271 2.517 1.00 0.00 N ATOM 302 CA GLU A 20 5.975 -2.092 3.727 1.00 0.00 C ATOM 303 C GLU A 20 4.483 -2.034 4.074 1.00 0.00 C ATOM 304 O GLU A 20 3.997 -2.803 4.880 1.00 0.00 O ATOM 305 CB GLU A 20 6.806 -1.456 4.843 1.00 0.00 C ATOM 306 CG GLU A 20 6.611 -2.247 6.138 1.00 0.00 C ATOM 307 CD GLU A 20 5.974 -1.345 7.198 1.00 0.00 C ATOM 308 OE1 GLU A 20 6.713 -0.671 7.896 1.00 0.00 O ATOM 309 OE2 GLU A 20 4.758 -1.346 7.293 1.00 0.00 O ATOM 0 H GLU A 20 6.554 -0.310 2.703 1.00 0.00 H new ATOM 0 HA GLU A 20 6.220 -3.143 3.576 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.860 -1.446 4.566 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.505 -0.419 4.989 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.977 -3.114 5.955 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.570 -2.623 6.494 1.00 0.00 H new ATOM 316 N CYS A 21 3.752 -1.132 3.478 1.00 0.00 N ATOM 317 CA CYS A 21 2.297 -1.037 3.786 1.00 0.00 C ATOM 318 C CYS A 21 1.553 -2.256 3.224 1.00 0.00 C ATOM 319 O CYS A 21 0.640 -2.774 3.834 1.00 0.00 O ATOM 320 CB CYS A 21 1.828 0.266 3.118 1.00 0.00 C ATOM 321 SG CYS A 21 1.473 -0.006 1.360 1.00 0.00 S ATOM 0 H CYS A 21 4.098 -0.459 2.794 1.00 0.00 H new ATOM 0 HA CYS A 21 2.099 -1.026 4.858 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.935 0.637 3.621 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.596 1.032 3.225 1.00 0.00 H new ATOM 326 N CYS A 22 1.942 -2.712 2.066 1.00 0.00 N ATOM 327 CA CYS A 22 1.260 -3.896 1.465 1.00 0.00 C ATOM 328 C CYS A 22 1.699 -5.177 2.180 1.00 0.00 C ATOM 329 O CYS A 22 0.887 -5.998 2.558 1.00 0.00 O ATOM 330 CB CYS A 22 1.708 -3.912 0.002 1.00 0.00 C ATOM 331 SG CYS A 22 0.740 -2.709 -0.943 1.00 0.00 S ATOM 0 H CYS A 22 2.701 -2.318 1.510 1.00 0.00 H new ATOM 0 HA CYS A 22 0.175 -3.840 1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.769 -3.674 -0.066 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.577 -4.909 -0.418 1.00 0.00 H new ATOM 336 N ARG A 23 2.978 -5.354 2.373 1.00 0.00 N ATOM 337 CA ARG A 23 3.465 -6.583 3.064 1.00 0.00 C ATOM 338 C ARG A 23 3.149 -6.510 4.561 1.00 0.00 C ATOM 339 O ARG A 23 3.252 -7.487 5.276 1.00 0.00 O ATOM 340 CB ARG A 23 4.979 -6.593 2.840 1.00 0.00 C ATOM 341 CG ARG A 23 5.290 -7.215 1.476 1.00 0.00 C ATOM 342 CD ARG A 23 6.749 -7.678 1.446 1.00 0.00 C ATOM 343 NE ARG A 23 7.546 -6.430 1.296 1.00 0.00 N ATOM 344 CZ ARG A 23 8.433 -6.333 0.345 1.00 0.00 C ATOM 345 NH1 ARG A 23 8.049 -6.255 -0.900 1.00 0.00 N ATOM 346 NH2 ARG A 23 9.705 -6.313 0.638 1.00 0.00 N ATOM 0 H ARG A 23 3.706 -4.702 2.083 1.00 0.00 H new ATOM 0 HA ARG A 23 2.989 -7.485 2.680 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.371 -5.577 2.886 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.470 -7.160 3.631 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.626 -8.059 1.289 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.112 -6.488 0.684 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.014 -8.208 2.361 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.929 -8.363 0.617 1.00 0.00 H new ATOM 0 HE ARG A 23 7.398 -5.651 1.937 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.055 -6.270 -1.129 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.743 -6.179 -1.644 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.005 -6.373 1.611 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.399 -6.237 -0.106 1.00 0.00 H new ATOM 360 N ALA A 24 2.765 -5.357 5.041 1.00 0.00 N ATOM 361 CA ALA A 24 2.445 -5.223 6.492 1.00 0.00 C ATOM 362 C ALA A 24 1.050 -5.782 6.783 1.00 0.00 C ATOM 363 O ALA A 24 0.761 -6.212 7.883 1.00 0.00 O ATOM 364 CB ALA A 24 2.490 -3.720 6.767 1.00 0.00 C ATOM 0 H ALA A 24 2.659 -4.504 4.492 1.00 0.00 H new ATOM 0 HA ALA A 24 3.143 -5.775 7.122 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.265 -3.535 7.817 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.484 -3.338 6.537 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.753 -3.214 6.143 1.00 0.00 H new ATOM 370 N HIS A 25 0.182 -5.778 5.810 1.00 0.00 N ATOM 371 CA HIS A 25 -1.193 -6.307 6.035 1.00 0.00 C ATOM 372 C HIS A 25 -1.347 -7.680 5.375 1.00 0.00 C ATOM 373 O HIS A 25 -2.283 -7.922 4.637 1.00 0.00 O ATOM 374 CB HIS A 25 -2.121 -5.287 5.374 1.00 0.00 C ATOM 375 CG HIS A 25 -2.239 -4.073 6.251 1.00 0.00 C ATOM 376 ND1 HIS A 25 -3.445 -3.421 6.455 1.00 0.00 N ATOM 377 CD2 HIS A 25 -1.308 -3.377 6.983 1.00 0.00 C ATOM 378 CE1 HIS A 25 -3.211 -2.383 7.280 1.00 0.00 C ATOM 379 NE2 HIS A 25 -1.925 -2.311 7.632 1.00 0.00 N ATOM 0 H HIS A 25 0.365 -5.431 4.868 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.418 -6.438 7.094 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.731 -5.005 4.396 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.105 -5.727 5.210 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.257 -3.620 7.046 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -3.971 -1.693 7.616 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -1.488 -1.623 8.245 1.00 0.00 H new ATOM 387 N GLY A 26 -0.437 -8.580 5.634 1.00 0.00 N ATOM 388 CA GLY A 26 -0.533 -9.935 5.021 1.00 0.00 C ATOM 389 C GLY A 26 -0.917 -9.799 3.547 1.00 0.00 C ATOM 390 O GLY A 26 -1.670 -10.588 3.015 1.00 0.00 O ATOM 0 H GLY A 26 0.368 -8.435 6.243 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.420 -10.456 5.113 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.276 -10.533 5.548 1.00 0.00 H new ATOM 394 N ARG A 27 -0.406 -8.795 2.886 1.00 0.00 N ATOM 395 CA ARG A 27 -0.745 -8.599 1.447 1.00 0.00 C ATOM 396 C ARG A 27 0.478 -8.873 0.569 1.00 0.00 C ATOM 397 O ARG A 27 1.323 -9.683 0.898 1.00 0.00 O ATOM 398 CB ARG A 27 -1.161 -7.131 1.340 1.00 0.00 C ATOM 399 CG ARG A 27 -2.362 -7.003 0.403 1.00 0.00 C ATOM 400 CD ARG A 27 -3.479 -7.944 0.863 1.00 0.00 C ATOM 401 NE ARG A 27 -3.493 -9.042 -0.142 1.00 0.00 N ATOM 402 CZ ARG A 27 -4.467 -9.910 -0.146 1.00 0.00 C ATOM 403 NH1 ARG A 27 -5.680 -9.529 0.145 1.00 0.00 N ATOM 404 NH2 ARG A 27 -4.227 -11.158 -0.443 1.00 0.00 N ATOM 0 H ARG A 27 0.231 -8.103 3.280 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.531 -9.276 1.112 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.414 -6.742 2.326 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.330 -6.534 0.965 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.721 -5.974 0.395 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.066 -7.246 -0.618 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.285 -8.328 1.865 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.439 -7.429 0.899 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.741 -9.116 -0.827 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.867 -8.553 0.375 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.442 -10.207 0.142 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.278 -11.454 -0.672 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.988 -11.837 -0.446 1.00 0.00 H new ATOM 418 N SER A 28 0.580 -8.205 -0.547 1.00 0.00 N ATOM 419 CA SER A 28 1.747 -8.427 -1.448 1.00 0.00 C ATOM 420 C SER A 28 2.710 -7.239 -1.368 1.00 0.00 C ATOM 421 O SER A 28 2.935 -6.681 -0.312 1.00 0.00 O ATOM 422 CB SER A 28 1.148 -8.542 -2.849 1.00 0.00 C ATOM 423 OG SER A 28 -0.110 -9.198 -2.770 1.00 0.00 O ATOM 0 H SER A 28 -0.095 -7.514 -0.875 1.00 0.00 H new ATOM 0 HA SER A 28 2.318 -9.315 -1.176 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.028 -7.552 -3.288 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.821 -9.099 -3.500 1.00 0.00 H new ATOM 0 HG SER A 28 -0.751 -8.749 -3.361 1.00 0.00 H new ATOM 429 N GLY A 29 3.281 -6.848 -2.475 1.00 0.00 N ATOM 430 CA GLY A 29 4.228 -5.697 -2.459 1.00 0.00 C ATOM 431 C GLY A 29 3.527 -4.447 -2.992 1.00 0.00 C ATOM 432 O GLY A 29 2.571 -4.528 -3.736 1.00 0.00 O ATOM 0 H GLY A 29 3.133 -7.276 -3.389 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.585 -5.521 -1.444 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.102 -5.924 -3.069 1.00 0.00 H new ATOM 436 N TYR A 30 3.997 -3.288 -2.617 1.00 0.00 N ATOM 437 CA TYR A 30 3.359 -2.030 -3.102 1.00 0.00 C ATOM 438 C TYR A 30 3.152 -2.091 -4.617 1.00 0.00 C ATOM 439 O TYR A 30 4.088 -2.252 -5.376 1.00 0.00 O ATOM 440 CB TYR A 30 4.345 -0.920 -2.736 1.00 0.00 C ATOM 441 CG TYR A 30 4.004 0.335 -3.503 1.00 0.00 C ATOM 442 CD1 TYR A 30 2.666 0.686 -3.714 1.00 0.00 C ATOM 443 CD2 TYR A 30 5.027 1.147 -4.006 1.00 0.00 C ATOM 444 CE1 TYR A 30 2.349 1.848 -4.427 1.00 0.00 C ATOM 445 CE2 TYR A 30 4.712 2.311 -4.720 1.00 0.00 C ATOM 446 CZ TYR A 30 3.373 2.660 -4.930 1.00 0.00 C ATOM 447 OH TYR A 30 3.061 3.806 -5.633 1.00 0.00 O ATOM 0 H TYR A 30 4.795 -3.158 -1.996 1.00 0.00 H new ATOM 0 HA TYR A 30 2.378 -1.865 -2.657 1.00 0.00 H new ATOM 0 HB2 TYR A 30 4.307 -0.725 -1.664 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.363 -1.234 -2.967 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.877 0.059 -3.326 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.060 0.876 -3.844 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.316 2.118 -4.589 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.501 2.938 -5.108 1.00 0.00 H new ATOM 0 HH TYR A 30 3.887 4.255 -5.911 1.00 0.00 H new ATOM 457 N ALA A 31 1.933 -1.961 -5.064 1.00 0.00 N ATOM 458 CA ALA A 31 1.667 -2.010 -6.530 1.00 0.00 C ATOM 459 C ALA A 31 1.590 -0.601 -7.103 1.00 0.00 C ATOM 460 O ALA A 31 2.354 -0.224 -7.971 1.00 0.00 O ATOM 461 CB ALA A 31 0.304 -2.686 -6.676 1.00 0.00 C ATOM 0 H ALA A 31 1.110 -1.823 -4.478 1.00 0.00 H new ATOM 0 HA ALA A 31 2.457 -2.543 -7.059 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.044 -2.756 -7.732 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.346 -3.687 -6.246 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.451 -2.098 -6.154 1.00 0.00 H new ATOM 467 N TYR A 32 0.648 0.173 -6.645 1.00 0.00 N ATOM 468 CA TYR A 32 0.491 1.548 -7.184 1.00 0.00 C ATOM 469 C TYR A 32 -0.648 2.273 -6.465 1.00 0.00 C ATOM 470 O TYR A 32 -1.679 1.697 -6.179 1.00 0.00 O ATOM 471 CB TYR A 32 0.142 1.337 -8.659 1.00 0.00 C ATOM 472 CG TYR A 32 -0.831 0.183 -8.788 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.203 0.403 -8.620 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.360 -1.108 -9.070 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.105 -0.660 -8.738 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.263 -2.171 -9.186 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.636 -1.947 -9.022 1.00 0.00 C ATOM 478 OH TYR A 32 -3.525 -2.995 -9.138 1.00 0.00 O ATOM 0 H TYR A 32 -0.020 -0.089 -5.920 1.00 0.00 H new ATOM 0 HA TYR A 32 1.385 2.156 -7.049 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.297 2.245 -9.073 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.046 1.130 -9.232 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.566 1.396 -8.399 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.698 -1.281 -9.197 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.163 -0.487 -8.610 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.901 -3.165 -9.402 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.261 -3.566 -9.889 1.00 0.00 H new ATOM 488 N CYS A 33 -0.479 3.534 -6.180 1.00 0.00 N ATOM 489 CA CYS A 33 -1.561 4.291 -5.491 1.00 0.00 C ATOM 490 C CYS A 33 -2.555 4.826 -6.524 1.00 0.00 C ATOM 491 O CYS A 33 -2.236 5.687 -7.320 1.00 0.00 O ATOM 492 CB CYS A 33 -0.850 5.444 -4.781 1.00 0.00 C ATOM 493 SG CYS A 33 -1.088 5.295 -2.993 1.00 0.00 S ATOM 0 H CYS A 33 0.360 4.073 -6.394 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.124 3.673 -4.792 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.214 5.430 -5.019 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.243 6.398 -5.132 1.00 0.00 H new ATOM 498 N SER A 34 -3.755 4.317 -6.523 1.00 0.00 N ATOM 499 CA SER A 34 -4.768 4.792 -7.511 1.00 0.00 C ATOM 500 C SER A 34 -5.978 5.387 -6.786 1.00 0.00 C ATOM 501 O SER A 34 -6.473 4.833 -5.825 1.00 0.00 O ATOM 502 CB SER A 34 -5.165 3.542 -8.301 1.00 0.00 C ATOM 503 OG SER A 34 -6.576 3.374 -8.246 1.00 0.00 O ATOM 0 H SER A 34 -4.080 3.593 -5.882 1.00 0.00 H new ATOM 0 HA SER A 34 -4.379 5.575 -8.161 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.839 3.635 -9.337 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.667 2.665 -7.888 1.00 0.00 H new ATOM 0 HG SER A 34 -6.806 2.786 -7.497 1.00 0.00 H new ATOM 509 N GLY A 35 -6.457 6.514 -7.242 1.00 0.00 N ATOM 510 CA GLY A 35 -7.634 7.145 -6.580 1.00 0.00 C ATOM 511 C GLY A 35 -7.307 7.420 -5.112 1.00 0.00 C ATOM 512 O GLY A 35 -6.164 7.612 -4.745 1.00 0.00 O ATOM 0 H GLY A 35 -6.084 7.024 -8.043 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.894 8.075 -7.086 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.501 6.489 -6.654 1.00 0.00 H new ATOM 516 N GLY A 36 -8.302 7.442 -4.268 1.00 0.00 N ATOM 517 CA GLY A 36 -8.047 7.705 -2.823 1.00 0.00 C ATOM 518 C GLY A 36 -7.710 6.393 -2.114 1.00 0.00 C ATOM 519 O GLY A 36 -8.163 6.136 -1.015 1.00 0.00 O ATOM 0 H GLY A 36 -9.280 7.289 -4.516 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.225 8.412 -2.711 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -8.925 8.162 -2.366 1.00 0.00 H new ATOM 523 N GLY A 37 -6.919 5.559 -2.732 1.00 0.00 N ATOM 524 CA GLY A 37 -6.554 4.262 -2.093 1.00 0.00 C ATOM 525 C GLY A 37 -5.352 3.658 -2.817 1.00 0.00 C ATOM 526 O GLY A 37 -5.005 4.065 -3.908 1.00 0.00 O ATOM 0 H GLY A 37 -6.509 5.719 -3.652 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.318 4.417 -1.040 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.399 3.574 -2.132 1.00 0.00 H new ATOM 530 N MET A 38 -4.713 2.689 -2.222 1.00 0.00 N ATOM 531 CA MET A 38 -3.536 2.059 -2.884 1.00 0.00 C ATOM 532 C MET A 38 -3.792 0.567 -3.091 1.00 0.00 C ATOM 533 O MET A 38 -4.554 -0.047 -2.373 1.00 0.00 O ATOM 534 CB MET A 38 -2.367 2.271 -1.923 1.00 0.00 C ATOM 535 CG MET A 38 -1.145 1.502 -2.431 1.00 0.00 C ATOM 536 SD MET A 38 0.322 2.556 -2.324 1.00 0.00 S ATOM 537 CE MET A 38 1.272 1.512 -1.190 1.00 0.00 C ATOM 0 H MET A 38 -4.954 2.307 -1.308 1.00 0.00 H new ATOM 0 HA MET A 38 -3.335 2.493 -3.864 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.135 3.333 -1.844 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.636 1.928 -0.924 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.000 0.598 -1.840 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.304 1.186 -3.462 1.00 0.00 H new ATOM 0 HE1 MET A 38 2.338 1.670 -1.356 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.023 1.772 -0.161 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.028 0.465 -1.369 1.00 0.00 H new ATOM 547 N TYR A 39 -3.163 -0.020 -4.067 1.00 0.00 N ATOM 548 CA TYR A 39 -3.376 -1.472 -4.321 1.00 0.00 C ATOM 549 C TYR A 39 -2.041 -2.215 -4.272 1.00 0.00 C ATOM 550 O TYR A 39 -0.998 -1.656 -4.551 1.00 0.00 O ATOM 551 CB TYR A 39 -3.986 -1.535 -5.720 1.00 0.00 C ATOM 552 CG TYR A 39 -5.240 -0.694 -5.748 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.149 0.703 -5.689 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.492 -1.310 -5.825 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.312 1.481 -5.708 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.656 -0.533 -5.845 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.566 0.863 -5.786 1.00 0.00 C ATOM 558 OH TYR A 39 -8.713 1.630 -5.805 1.00 0.00 O ATOM 0 H TYR A 39 -2.510 0.441 -4.701 1.00 0.00 H new ATOM 0 HA TYR A 39 -4.020 -1.939 -3.576 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.272 -1.171 -6.459 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.219 -2.567 -5.983 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.182 1.179 -5.629 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.561 -2.387 -5.869 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.242 2.558 -5.663 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.623 -1.010 -5.906 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.497 1.045 -5.863 1.00 0.00 H new ATOM 568 N CYS A 40 -2.061 -3.470 -3.918 1.00 0.00 N ATOM 569 CA CYS A 40 -0.784 -4.240 -3.854 1.00 0.00 C ATOM 570 C CYS A 40 -0.763 -5.326 -4.932 1.00 0.00 C ATOM 571 O CYS A 40 -1.721 -5.515 -5.655 1.00 0.00 O ATOM 572 CB CYS A 40 -0.755 -4.868 -2.458 1.00 0.00 C ATOM 573 SG CYS A 40 -1.058 -3.593 -1.207 1.00 0.00 S ATOM 0 H CYS A 40 -2.900 -3.995 -3.671 1.00 0.00 H new ATOM 0 HA CYS A 40 0.084 -3.603 -4.027 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.511 -5.650 -2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.211 -5.341 -2.282 1.00 0.00 H new ATOM 578 N ASN A 41 0.322 -6.041 -5.046 1.00 0.00 N ATOM 579 CA ASN A 41 0.403 -7.112 -6.079 1.00 0.00 C ATOM 580 C ASN A 41 -0.002 -8.461 -5.476 1.00 0.00 C ATOM 581 O ASN A 41 -1.026 -8.507 -4.815 1.00 0.00 O ATOM 582 CB ASN A 41 1.870 -7.136 -6.511 1.00 0.00 C ATOM 583 CG ASN A 41 2.051 -6.263 -7.754 1.00 0.00 C ATOM 584 OD1 ASN A 41 1.179 -6.202 -8.598 1.00 0.00 O ATOM 585 ND2 ASN A 41 3.152 -5.581 -7.904 1.00 0.00 N ATOM 586 OXT ASN A 41 0.719 -9.422 -5.688 1.00 0.00 O ATOM 0 H ASN A 41 1.156 -5.930 -4.469 1.00 0.00 H new ATOM 0 HA ASN A 41 -0.266 -6.927 -6.919 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.504 -6.772 -5.703 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.181 -8.159 -6.724 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.281 -4.996 -8.730 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.884 -5.632 -7.196 1.00 0.00 H new TER 593 ASN A 41