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+ 178:sc= 0 (180deg=-0.00561) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 19 HIS : no HD1:sc= -0.132 X(o=-0.13,f=-0.25) USER MOD Single : A 25 HIS : no HD1:sc= -0.0551 X(o=-0.055,f=-0.026) USER MOD Single : A 28 SER OG : rot 170:sc= -0.0711 USER MOD Single : A 30 TYR OH : rot 180:sc= -0.13 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= -0.152 USER MOD Single : A 38 MET CE :methyl -116:sc= -9.6! (180deg=-20.2!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.857 K(o=-0.86,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.980 -6.904 -8.071 1.00 0.00 N ATOM 2 CA ALA A 1 -6.370 -6.654 -7.589 1.00 0.00 C ATOM 3 C ALA A 1 -6.398 -6.598 -6.060 1.00 0.00 C ATOM 4 O ALA A 1 -7.255 -7.176 -5.423 1.00 0.00 O ATOM 5 CB ALA A 1 -7.185 -7.841 -8.100 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.980 -6.974 -9.109 1.00 0.00 H new ATOM 0 H2 ALA A 1 -4.364 -6.120 -7.776 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.626 -7.793 -7.664 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.767 -5.704 -7.947 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -8.223 -7.732 -7.786 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -7.137 -7.874 -9.188 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.778 -8.765 -7.691 1.00 0.00 H new ATOM 13 N VAL A 2 -5.460 -5.911 -5.465 1.00 0.00 N ATOM 14 CA VAL A 2 -5.421 -5.821 -3.986 1.00 0.00 C ATOM 15 C VAL A 2 -5.565 -4.360 -3.549 1.00 0.00 C ATOM 16 O VAL A 2 -5.287 -3.450 -4.303 1.00 0.00 O ATOM 17 CB VAL A 2 -4.043 -6.366 -3.626 1.00 0.00 C ATOM 18 CG1 VAL A 2 -3.633 -5.869 -2.245 1.00 0.00 C ATOM 19 CG2 VAL A 2 -4.087 -7.893 -3.629 1.00 0.00 C ATOM 0 H VAL A 2 -4.716 -5.407 -5.948 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.225 -6.371 -3.497 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.315 -6.019 -4.359 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.648 -6.262 -1.994 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.599 -4.780 -2.246 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.358 -6.209 -1.506 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.103 -8.286 -3.372 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.818 -8.237 -2.897 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.371 -8.247 -4.620 1.00 0.00 H new ATOM 29 N ARG A 3 -5.997 -4.132 -2.339 1.00 0.00 N ATOM 30 CA ARG A 3 -6.166 -2.733 -1.853 1.00 0.00 C ATOM 31 C ARG A 3 -5.901 -2.663 -0.346 1.00 0.00 C ATOM 32 O ARG A 3 -6.615 -3.243 0.448 1.00 0.00 O ATOM 33 CB ARG A 3 -7.625 -2.398 -2.164 1.00 0.00 C ATOM 34 CG ARG A 3 -8.123 -1.266 -1.253 1.00 0.00 C ATOM 35 CD ARG A 3 -7.110 -0.116 -1.236 1.00 0.00 C ATOM 36 NE ARG A 3 -7.433 0.664 -0.006 1.00 0.00 N ATOM 37 CZ ARG A 3 -7.896 1.879 -0.109 1.00 0.00 C ATOM 38 NH1 ARG A 3 -9.131 2.077 -0.481 1.00 0.00 N ATOM 39 NH2 ARG A 3 -7.125 2.896 0.161 1.00 0.00 N ATOM 0 H ARG A 3 -6.241 -4.857 -1.664 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.474 -2.035 -2.324 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.721 -2.101 -3.208 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.245 -3.284 -2.026 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.089 -0.904 -1.605 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.273 -1.643 -0.241 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.087 -0.491 -1.208 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.199 0.502 -2.130 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.292 0.248 0.914 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.734 1.282 -0.691 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.493 3.027 -0.562 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.160 2.741 0.453 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.487 3.846 0.080 1.00 0.00 H new ATOM 53 N ILE A 4 -4.886 -1.947 0.050 1.00 0.00 N ATOM 54 CA ILE A 4 -4.580 -1.827 1.503 1.00 0.00 C ATOM 55 C ILE A 4 -5.118 -0.496 2.038 1.00 0.00 C ATOM 56 O ILE A 4 -5.259 0.464 1.307 1.00 0.00 O ATOM 57 CB ILE A 4 -3.056 -1.877 1.592 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.581 -3.316 1.381 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.612 -1.391 2.970 1.00 0.00 C ATOM 60 CD1 ILE A 4 -3.115 -4.199 2.511 1.00 0.00 C ATOM 0 H ILE A 4 -4.255 -1.439 -0.570 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.041 -2.617 2.096 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.624 -1.236 0.824 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.930 -3.688 0.418 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.492 -3.352 1.361 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.525 -1.426 3.035 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.952 -0.366 3.121 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.042 -2.033 3.738 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.777 -5.225 2.362 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.744 -3.830 3.467 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.205 -4.172 2.510 1.00 0.00 H new ATOM 72 N GLY A 5 -5.440 -0.438 3.302 1.00 0.00 N ATOM 73 CA GLY A 5 -5.991 0.825 3.874 1.00 0.00 C ATOM 74 C GLY A 5 -4.881 1.860 4.086 1.00 0.00 C ATOM 75 O GLY A 5 -4.886 2.903 3.464 1.00 0.00 O ATOM 0 H GLY A 5 -5.346 -1.209 3.963 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.749 1.231 3.205 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.483 0.614 4.823 1.00 0.00 H new ATOM 79 N PRO A 6 -3.968 1.548 4.971 1.00 0.00 N ATOM 80 CA PRO A 6 -2.851 2.480 5.272 1.00 0.00 C ATOM 81 C PRO A 6 -1.795 2.507 4.170 1.00 0.00 C ATOM 82 O PRO A 6 -0.699 2.979 4.377 1.00 0.00 O ATOM 83 CB PRO A 6 -2.255 1.935 6.557 1.00 0.00 C ATOM 84 CG PRO A 6 -2.625 0.482 6.580 1.00 0.00 C ATOM 85 CD PRO A 6 -3.890 0.319 5.767 1.00 0.00 C ATOM 0 HA PRO A 6 -3.204 3.508 5.355 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.173 2.066 6.575 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.654 2.456 7.427 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.821 -0.124 6.163 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.782 0.143 7.604 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.843 -0.565 5.131 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.764 0.204 6.409 1.00 0.00 H new ATOM 93 N CYS A 7 -2.105 2.041 2.998 1.00 0.00 N ATOM 94 CA CYS A 7 -1.100 2.093 1.909 1.00 0.00 C ATOM 95 C CYS A 7 -1.343 3.374 1.121 1.00 0.00 C ATOM 96 O CYS A 7 -0.431 3.989 0.606 1.00 0.00 O ATOM 97 CB CYS A 7 -1.365 0.856 1.064 1.00 0.00 C ATOM 98 SG CYS A 7 -0.196 -0.446 1.529 1.00 0.00 S ATOM 0 H CYS A 7 -3.004 1.629 2.748 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.066 2.100 2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.389 0.512 1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.260 1.095 0.006 1.00 0.00 H new ATOM 103 N ASP A 8 -2.574 3.809 1.083 1.00 0.00 N ATOM 104 CA ASP A 8 -2.893 5.085 0.394 1.00 0.00 C ATOM 105 C ASP A 8 -2.632 6.217 1.385 1.00 0.00 C ATOM 106 O ASP A 8 -2.229 7.304 1.025 1.00 0.00 O ATOM 107 CB ASP A 8 -4.379 5.000 0.043 1.00 0.00 C ATOM 108 CG ASP A 8 -4.833 6.325 -0.571 1.00 0.00 C ATOM 109 OD1 ASP A 8 -4.209 6.757 -1.526 1.00 0.00 O ATOM 110 OD2 ASP A 8 -5.798 6.885 -0.076 1.00 0.00 O ATOM 0 H ASP A 8 -3.372 3.332 1.502 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.298 5.261 -0.502 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.552 4.184 -0.658 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.963 4.782 0.937 1.00 0.00 H new ATOM 115 N GLN A 9 -2.833 5.940 2.650 1.00 0.00 N ATOM 116 CA GLN A 9 -2.573 6.963 3.698 1.00 0.00 C ATOM 117 C GLN A 9 -1.062 7.117 3.858 1.00 0.00 C ATOM 118 O GLN A 9 -0.536 8.211 3.870 1.00 0.00 O ATOM 119 CB GLN A 9 -3.203 6.405 4.974 1.00 0.00 C ATOM 120 CG GLN A 9 -4.342 7.321 5.424 1.00 0.00 C ATOM 121 CD GLN A 9 -4.818 6.899 6.815 1.00 0.00 C ATOM 122 OE1 GLN A 9 -4.966 5.724 7.089 1.00 0.00 O ATOM 123 NE2 GLN A 9 -5.066 7.814 7.712 1.00 0.00 N ATOM 0 H GLN A 9 -3.168 5.042 2.999 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.987 7.942 3.456 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.581 5.398 4.795 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.452 6.329 5.760 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.004 8.357 5.443 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.167 7.268 4.714 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.942 8.800 7.482 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.384 7.543 8.643 1.00 0.00 H new ATOM 132 N VAL A 10 -0.353 6.020 3.954 1.00 0.00 N ATOM 133 CA VAL A 10 1.131 6.115 4.081 1.00 0.00 C ATOM 134 C VAL A 10 1.759 6.085 2.677 1.00 0.00 C ATOM 135 O VAL A 10 2.949 5.902 2.514 1.00 0.00 O ATOM 136 CB VAL A 10 1.544 4.883 4.898 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.712 3.674 3.973 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.870 5.165 5.609 1.00 0.00 C ATOM 0 H VAL A 10 -0.733 5.074 3.950 1.00 0.00 H new ATOM 0 HA VAL A 10 1.460 7.035 4.564 1.00 0.00 H new ATOM 0 HB VAL A 10 0.770 4.667 5.634 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.005 2.804 4.561 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.768 3.469 3.467 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.482 3.887 3.232 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.165 4.291 6.190 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.640 5.386 4.869 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.751 6.020 6.275 1.00 0.00 H new ATOM 148 N CYS A 11 0.948 6.262 1.669 1.00 0.00 N ATOM 149 CA CYS A 11 1.451 6.247 0.262 1.00 0.00 C ATOM 150 C CYS A 11 2.417 7.412 0.003 1.00 0.00 C ATOM 151 O CYS A 11 3.439 7.230 -0.628 1.00 0.00 O ATOM 152 CB CYS A 11 0.192 6.408 -0.595 1.00 0.00 C ATOM 153 SG CYS A 11 0.429 5.603 -2.201 1.00 0.00 S ATOM 0 H CYS A 11 -0.056 6.419 1.761 1.00 0.00 H new ATOM 0 HA CYS A 11 2.004 5.334 0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.665 5.971 -0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.028 7.466 -0.738 1.00 0.00 H new ATOM 158 N PRO A 12 2.061 8.577 0.483 1.00 0.00 N ATOM 159 CA PRO A 12 2.918 9.768 0.272 1.00 0.00 C ATOM 160 C PRO A 12 4.134 9.737 1.203 1.00 0.00 C ATOM 161 O PRO A 12 4.913 10.668 1.250 1.00 0.00 O ATOM 162 CB PRO A 12 1.998 10.936 0.611 1.00 0.00 C ATOM 163 CG PRO A 12 0.968 10.373 1.539 1.00 0.00 C ATOM 164 CD PRO A 12 0.853 8.895 1.254 1.00 0.00 C ATOM 0 HA PRO A 12 3.321 9.828 -0.739 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.551 11.748 1.084 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.536 11.346 -0.287 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.255 10.541 2.577 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.008 10.867 1.390 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.806 8.315 2.176 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.051 8.669 0.688 1.00 0.00 H new ATOM 172 N ARG A 13 4.306 8.676 1.943 1.00 0.00 N ATOM 173 CA ARG A 13 5.476 8.595 2.864 1.00 0.00 C ATOM 174 C ARG A 13 6.709 8.086 2.109 1.00 0.00 C ATOM 175 O ARG A 13 6.645 7.775 0.936 1.00 0.00 O ATOM 176 CB ARG A 13 5.060 7.600 3.947 1.00 0.00 C ATOM 177 CG ARG A 13 3.911 8.191 4.769 1.00 0.00 C ATOM 178 CD ARG A 13 4.449 9.295 5.681 1.00 0.00 C ATOM 179 NE ARG A 13 3.465 10.406 5.560 1.00 0.00 N ATOM 180 CZ ARG A 13 3.265 11.213 6.566 1.00 0.00 C ATOM 181 NH1 ARG A 13 4.096 12.194 6.789 1.00 0.00 N ATOM 182 NH2 ARG A 13 2.235 11.039 7.349 1.00 0.00 N ATOM 0 H ARG A 13 3.689 7.864 1.950 1.00 0.00 H new ATOM 0 HA ARG A 13 5.740 9.566 3.284 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.750 6.659 3.492 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.907 7.376 4.595 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.145 8.594 4.106 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.438 7.411 5.365 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.531 8.951 6.712 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.444 9.613 5.371 1.00 0.00 H new ATOM 0 HE ARG A 13 2.947 10.536 4.691 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.901 12.330 6.177 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.941 12.825 7.575 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.586 10.272 7.175 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.080 11.670 8.135 1.00 0.00 H new ATOM 196 N ILE A 14 7.830 8.004 2.771 1.00 0.00 N ATOM 197 CA ILE A 14 9.068 7.521 2.090 1.00 0.00 C ATOM 198 C ILE A 14 8.824 6.165 1.423 1.00 0.00 C ATOM 199 O ILE A 14 7.702 5.723 1.275 1.00 0.00 O ATOM 200 CB ILE A 14 10.112 7.387 3.198 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.568 6.486 4.312 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.433 8.767 3.766 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.571 6.441 5.466 1.00 0.00 C ATOM 0 H ILE A 14 7.944 8.250 3.754 1.00 0.00 H new ATOM 0 HA ILE A 14 9.390 8.206 1.305 1.00 0.00 H new ATOM 0 HB ILE A 14 11.020 6.944 2.788 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.608 6.864 4.664 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.393 5.481 3.929 1.00 0.00 H new ATOM 0 HG21 ILE A 14 11.178 8.671 4.556 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.825 9.404 2.973 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.526 9.212 4.174 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.185 5.800 6.259 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.520 6.043 5.108 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.724 7.448 5.855 1.00 0.00 H new ATOM 215 N VAL A 15 9.874 5.507 1.017 1.00 0.00 N ATOM 216 CA VAL A 15 9.721 4.181 0.353 1.00 0.00 C ATOM 217 C VAL A 15 9.540 3.055 1.382 1.00 0.00 C ATOM 218 O VAL A 15 8.713 2.185 1.192 1.00 0.00 O ATOM 219 CB VAL A 15 11.014 3.974 -0.431 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.093 2.518 -0.896 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.024 4.899 -1.650 1.00 0.00 C ATOM 0 H VAL A 15 10.836 5.832 1.117 1.00 0.00 H new ATOM 0 HA VAL A 15 8.838 4.159 -0.286 1.00 0.00 H new ATOM 0 HB VAL A 15 11.869 4.203 0.205 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.015 2.365 -1.457 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.082 1.858 -0.029 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.239 2.293 -1.534 1.00 0.00 H new ATOM 0 HG21 VAL A 15 11.947 4.752 -2.211 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.171 4.669 -2.288 1.00 0.00 H new ATOM 0 HG23 VAL A 15 10.961 5.936 -1.320 1.00 0.00 H new ATOM 231 N PRO A 16 10.320 3.089 2.436 1.00 0.00 N ATOM 232 CA PRO A 16 10.220 2.030 3.469 1.00 0.00 C ATOM 233 C PRO A 16 8.926 2.193 4.269 1.00 0.00 C ATOM 234 O PRO A 16 8.595 1.379 5.108 1.00 0.00 O ATOM 235 CB PRO A 16 11.453 2.250 4.338 1.00 0.00 C ATOM 236 CG PRO A 16 11.816 3.687 4.147 1.00 0.00 C ATOM 237 CD PRO A 16 11.344 4.090 2.772 1.00 0.00 C ATOM 0 HA PRO A 16 10.188 1.022 3.055 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.241 2.033 5.385 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.270 1.594 4.036 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.347 4.307 4.911 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.893 3.827 4.240 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.930 5.099 2.772 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.162 4.081 2.051 1.00 0.00 H new ATOM 245 N GLU A 17 8.185 3.231 4.001 1.00 0.00 N ATOM 246 CA GLU A 17 6.903 3.440 4.727 1.00 0.00 C ATOM 247 C GLU A 17 5.741 2.941 3.863 1.00 0.00 C ATOM 248 O GLU A 17 4.613 2.862 4.305 1.00 0.00 O ATOM 249 CB GLU A 17 6.808 4.951 4.938 1.00 0.00 C ATOM 250 CG GLU A 17 7.225 5.294 6.369 1.00 0.00 C ATOM 251 CD GLU A 17 6.095 4.926 7.332 1.00 0.00 C ATOM 252 OE1 GLU A 17 5.184 5.724 7.477 1.00 0.00 O ATOM 253 OE2 GLU A 17 6.160 3.853 7.910 1.00 0.00 O ATOM 0 H GLU A 17 8.413 3.945 3.309 1.00 0.00 H new ATOM 0 HA GLU A 17 6.861 2.900 5.673 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.451 5.469 4.227 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.789 5.291 4.753 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.133 4.753 6.634 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.453 6.357 6.448 1.00 0.00 H new ATOM 260 N ARG A 18 6.016 2.600 2.631 1.00 0.00 N ATOM 261 CA ARG A 18 4.939 2.103 1.730 1.00 0.00 C ATOM 262 C ARG A 18 5.110 0.601 1.485 1.00 0.00 C ATOM 263 O ARG A 18 4.167 -0.162 1.562 1.00 0.00 O ATOM 264 CB ARG A 18 5.125 2.881 0.427 1.00 0.00 C ATOM 265 CG ARG A 18 3.856 3.678 0.120 1.00 0.00 C ATOM 266 CD ARG A 18 4.181 4.781 -0.890 1.00 0.00 C ATOM 267 NE ARG A 18 4.973 4.105 -1.954 1.00 0.00 N ATOM 268 CZ ARG A 18 5.966 4.730 -2.525 1.00 0.00 C ATOM 269 NH1 ARG A 18 5.738 5.788 -3.256 1.00 0.00 N ATOM 270 NH2 ARG A 18 7.188 4.300 -2.364 1.00 0.00 N ATOM 0 H ARG A 18 6.944 2.645 2.210 1.00 0.00 H new ATOM 0 HA ARG A 18 3.945 2.247 2.153 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.978 3.554 0.512 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.342 2.194 -0.391 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.087 3.018 -0.281 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.457 4.114 1.036 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.272 5.225 -1.296 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.750 5.587 -0.426 1.00 0.00 H new ATOM 0 HE ARG A 18 4.739 3.153 -2.237 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.784 6.126 -3.381 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.514 6.276 -3.702 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.367 3.475 -1.792 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.964 4.789 -2.811 1.00 0.00 H new ATOM 284 N HIS A 19 6.307 0.170 1.190 1.00 0.00 N ATOM 285 CA HIS A 19 6.535 -1.284 0.941 1.00 0.00 C ATOM 286 C HIS A 19 6.214 -2.097 2.198 1.00 0.00 C ATOM 287 O HIS A 19 5.804 -3.238 2.122 1.00 0.00 O ATOM 288 CB HIS A 19 8.018 -1.399 0.592 1.00 0.00 C ATOM 289 CG HIS A 19 8.178 -1.472 -0.902 1.00 0.00 C ATOM 290 ND1 HIS A 19 7.517 -2.416 -1.671 1.00 0.00 N ATOM 291 CD2 HIS A 19 8.922 -0.726 -1.782 1.00 0.00 C ATOM 292 CE1 HIS A 19 7.872 -2.214 -2.953 1.00 0.00 C ATOM 293 NE2 HIS A 19 8.726 -1.196 -3.077 1.00 0.00 N ATOM 0 H HIS A 19 7.135 0.760 1.111 1.00 0.00 H new ATOM 0 HA HIS A 19 5.898 -1.669 0.145 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.563 -0.541 0.985 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.444 -2.287 1.058 1.00 0.00 H new ATOM 0 HD2 HIS A 19 9.562 0.100 -1.510 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.510 -2.804 -3.782 1.00 0.00 H new ATOM 0 HE2 HIS A 19 9.145 -0.839 -3.936 1.00 0.00 H new ATOM 301 N GLU A 20 6.398 -1.521 3.354 1.00 0.00 N ATOM 302 CA GLU A 20 6.103 -2.265 4.614 1.00 0.00 C ATOM 303 C GLU A 20 4.599 -2.239 4.903 1.00 0.00 C ATOM 304 O GLU A 20 4.104 -2.974 5.733 1.00 0.00 O ATOM 305 CB GLU A 20 6.875 -1.521 5.705 1.00 0.00 C ATOM 306 CG GLU A 20 6.620 -2.190 7.057 1.00 0.00 C ATOM 307 CD GLU A 20 7.418 -1.467 8.144 1.00 0.00 C ATOM 308 OE1 GLU A 20 8.347 -0.757 7.796 1.00 0.00 O ATOM 309 OE2 GLU A 20 7.087 -1.637 9.306 1.00 0.00 O ATOM 0 H GLU A 20 6.739 -0.568 3.482 1.00 0.00 H new ATOM 0 HA GLU A 20 6.396 -3.313 4.554 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.941 -1.527 5.479 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.563 -0.477 5.739 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.556 -2.163 7.293 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.910 -3.240 7.016 1.00 0.00 H new ATOM 316 N CYS A 21 3.871 -1.396 4.223 1.00 0.00 N ATOM 317 CA CYS A 21 2.401 -1.322 4.458 1.00 0.00 C ATOM 318 C CYS A 21 1.721 -2.600 3.955 1.00 0.00 C ATOM 319 O CYS A 21 0.879 -3.169 4.621 1.00 0.00 O ATOM 320 CB CYS A 21 1.933 -0.108 3.651 1.00 0.00 C ATOM 321 SG CYS A 21 0.129 -0.134 3.499 1.00 0.00 S ATOM 0 H CYS A 21 4.230 -0.756 3.515 1.00 0.00 H new ATOM 0 HA CYS A 21 2.154 -1.227 5.515 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.253 0.812 4.141 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.391 -0.118 2.662 1.00 0.00 H new ATOM 326 N CYS A 22 2.077 -3.052 2.784 1.00 0.00 N ATOM 327 CA CYS A 22 1.447 -4.289 2.241 1.00 0.00 C ATOM 328 C CYS A 22 2.011 -5.525 2.948 1.00 0.00 C ATOM 329 O CYS A 22 1.296 -6.460 3.248 1.00 0.00 O ATOM 330 CB CYS A 22 1.817 -4.301 0.758 1.00 0.00 C ATOM 331 SG CYS A 22 0.391 -3.767 -0.219 1.00 0.00 S ATOM 0 H CYS A 22 2.776 -2.619 2.180 1.00 0.00 H new ATOM 0 HA CYS A 22 0.368 -4.305 2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.664 -3.639 0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.125 -5.302 0.456 1.00 0.00 H new ATOM 336 N ARG A 23 3.287 -5.536 3.221 1.00 0.00 N ATOM 337 CA ARG A 23 3.890 -6.711 3.912 1.00 0.00 C ATOM 338 C ARG A 23 3.322 -6.838 5.328 1.00 0.00 C ATOM 339 O ARG A 23 3.369 -7.889 5.936 1.00 0.00 O ATOM 340 CB ARG A 23 5.390 -6.415 3.960 1.00 0.00 C ATOM 341 CG ARG A 23 6.138 -7.414 3.075 1.00 0.00 C ATOM 342 CD ARG A 23 7.200 -8.138 3.905 1.00 0.00 C ATOM 343 NE ARG A 23 8.016 -8.890 2.912 1.00 0.00 N ATOM 344 CZ ARG A 23 7.856 -10.178 2.777 1.00 0.00 C ATOM 345 NH1 ARG A 23 6.742 -10.649 2.287 1.00 0.00 N ATOM 346 NH2 ARG A 23 8.809 -10.995 3.132 1.00 0.00 N ATOM 0 H ARG A 23 3.937 -4.783 2.996 1.00 0.00 H new ATOM 0 HA ARG A 23 3.676 -7.648 3.398 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.581 -5.397 3.619 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.751 -6.481 4.986 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.439 -8.135 2.651 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.607 -6.895 2.239 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.812 -7.432 4.466 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.743 -8.810 4.631 1.00 0.00 H new ATOM 0 HE ARG A 23 8.700 -8.398 2.337 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.997 -10.010 2.010 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.617 -11.656 2.181 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.680 -10.627 3.515 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.683 -12.002 3.026 1.00 0.00 H new ATOM 360 N ALA A 24 2.786 -5.772 5.859 1.00 0.00 N ATOM 361 CA ALA A 24 2.216 -5.827 7.236 1.00 0.00 C ATOM 362 C ALA A 24 0.757 -6.291 7.186 1.00 0.00 C ATOM 363 O ALA A 24 0.260 -6.908 8.107 1.00 0.00 O ATOM 364 CB ALA A 24 2.304 -4.394 7.757 1.00 0.00 C ATOM 0 H ALA A 24 2.718 -4.865 5.398 1.00 0.00 H new ATOM 0 HA ALA A 24 2.751 -6.528 7.877 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.903 -4.350 8.769 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.346 -4.073 7.765 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.727 -3.735 7.109 1.00 0.00 H new ATOM 370 N HIS A 25 0.067 -5.994 6.119 1.00 0.00 N ATOM 371 CA HIS A 25 -1.359 -6.416 6.013 1.00 0.00 C ATOM 372 C HIS A 25 -1.481 -7.655 5.122 1.00 0.00 C ATOM 373 O HIS A 25 -2.327 -7.727 4.254 1.00 0.00 O ATOM 374 CB HIS A 25 -2.076 -5.225 5.376 1.00 0.00 C ATOM 375 CG HIS A 25 -2.430 -4.223 6.441 1.00 0.00 C ATOM 376 ND1 HIS A 25 -1.502 -3.333 6.957 1.00 0.00 N ATOM 377 CD2 HIS A 25 -3.608 -3.957 7.093 1.00 0.00 C ATOM 378 CE1 HIS A 25 -2.131 -2.581 7.879 1.00 0.00 C ATOM 379 NE2 HIS A 25 -3.416 -2.920 8.002 1.00 0.00 N ATOM 0 H HIS A 25 0.428 -5.478 5.317 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.785 -6.680 6.981 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.437 -4.762 4.624 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.978 -5.561 4.864 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.542 -4.473 6.926 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.654 -1.798 8.450 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -4.108 -2.508 8.627 1.00 0.00 H new ATOM 387 N GLY A 26 -0.640 -8.633 5.332 1.00 0.00 N ATOM 388 CA GLY A 26 -0.709 -9.866 4.497 1.00 0.00 C ATOM 389 C GLY A 26 -0.904 -9.481 3.030 1.00 0.00 C ATOM 390 O GLY A 26 -1.916 -9.786 2.428 1.00 0.00 O ATOM 0 H GLY A 26 0.090 -8.631 6.044 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.206 -10.447 4.612 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.532 -10.498 4.830 1.00 0.00 H new ATOM 394 N ARG A 27 0.056 -8.814 2.448 1.00 0.00 N ATOM 395 CA ARG A 27 -0.077 -8.411 1.019 1.00 0.00 C ATOM 396 C ARG A 27 1.192 -8.777 0.245 1.00 0.00 C ATOM 397 O ARG A 27 2.117 -9.349 0.787 1.00 0.00 O ATOM 398 CB ARG A 27 -0.266 -6.893 1.052 1.00 0.00 C ATOM 399 CG ARG A 27 -1.465 -6.508 0.185 1.00 0.00 C ATOM 400 CD ARG A 27 -2.723 -7.201 0.715 1.00 0.00 C ATOM 401 NE ARG A 27 -2.993 -8.301 -0.253 1.00 0.00 N ATOM 402 CZ ARG A 27 -4.013 -9.094 -0.068 1.00 0.00 C ATOM 403 NH1 ARG A 27 -5.136 -8.616 0.394 1.00 0.00 N ATOM 404 NH2 ARG A 27 -3.910 -10.365 -0.346 1.00 0.00 N ATOM 0 H ARG A 27 0.926 -8.531 2.900 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.907 -8.915 0.523 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.423 -6.558 2.077 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.633 -6.396 0.688 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.602 -5.427 0.194 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.286 -6.798 -0.850 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.565 -7.590 1.721 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.562 -6.508 0.769 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.382 -8.434 -1.059 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.217 -7.623 0.611 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.933 -9.236 0.538 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.032 -10.738 -0.708 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.707 -10.985 -0.201 1.00 0.00 H new ATOM 418 N SER A 28 1.243 -8.454 -1.019 1.00 0.00 N ATOM 419 CA SER A 28 2.453 -8.789 -1.824 1.00 0.00 C ATOM 420 C SER A 28 3.425 -7.603 -1.839 1.00 0.00 C ATOM 421 O SER A 28 4.275 -7.475 -0.982 1.00 0.00 O ATOM 422 CB SER A 28 1.928 -9.072 -3.230 1.00 0.00 C ATOM 423 OG SER A 28 3.026 -9.213 -4.122 1.00 0.00 O ATOM 0 H SER A 28 0.501 -7.974 -1.528 1.00 0.00 H new ATOM 0 HA SER A 28 2.998 -9.640 -1.415 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.326 -9.981 -3.230 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.279 -8.260 -3.559 1.00 0.00 H new ATOM 0 HG SER A 28 2.706 -9.552 -4.984 1.00 0.00 H new ATOM 429 N GLY A 29 3.307 -6.738 -2.809 1.00 0.00 N ATOM 430 CA GLY A 29 4.225 -5.566 -2.876 1.00 0.00 C ATOM 431 C GLY A 29 3.464 -4.347 -3.400 1.00 0.00 C ATOM 432 O GLY A 29 2.631 -4.454 -4.279 1.00 0.00 O ATOM 0 H GLY A 29 2.616 -6.792 -3.557 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.634 -5.355 -1.888 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.069 -5.789 -3.529 1.00 0.00 H new ATOM 436 N TYR A 30 3.741 -3.189 -2.867 1.00 0.00 N ATOM 437 CA TYR A 30 3.030 -1.965 -3.337 1.00 0.00 C ATOM 438 C TYR A 30 3.008 -1.921 -4.867 1.00 0.00 C ATOM 439 O TYR A 30 3.996 -2.194 -5.521 1.00 0.00 O ATOM 440 CB TYR A 30 3.842 -0.797 -2.777 1.00 0.00 C ATOM 441 CG TYR A 30 3.432 0.481 -3.470 1.00 0.00 C ATOM 442 CD1 TYR A 30 2.075 0.788 -3.623 1.00 0.00 C ATOM 443 CD2 TYR A 30 4.408 1.356 -3.960 1.00 0.00 C ATOM 444 CE1 TYR A 30 1.694 1.973 -4.266 1.00 0.00 C ATOM 445 CE2 TYR A 30 4.027 2.541 -4.602 1.00 0.00 C ATOM 446 CZ TYR A 30 2.670 2.849 -4.756 1.00 0.00 C ATOM 447 OH TYR A 30 2.295 4.015 -5.389 1.00 0.00 O ATOM 0 H TYR A 30 4.427 -3.037 -2.128 1.00 0.00 H new ATOM 0 HA TYR A 30 1.992 -1.936 -3.005 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.679 -0.709 -1.703 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.907 -0.977 -2.924 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.322 0.112 -3.246 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.455 1.118 -3.843 1.00 0.00 H new ATOM 0 HE1 TYR A 30 0.647 2.211 -4.384 1.00 0.00 H new ATOM 0 HE2 TYR A 30 4.780 3.217 -4.978 1.00 0.00 H new ATOM 0 HH TYR A 30 3.095 4.508 -5.667 1.00 0.00 H new ATOM 457 N ALA A 31 1.888 -1.578 -5.442 1.00 0.00 N ATOM 458 CA ALA A 31 1.802 -1.513 -6.930 1.00 0.00 C ATOM 459 C ALA A 31 1.621 -0.071 -7.384 1.00 0.00 C ATOM 460 O ALA A 31 2.358 0.434 -8.207 1.00 0.00 O ATOM 461 CB ALA A 31 0.557 -2.319 -7.300 1.00 0.00 C ATOM 0 H ALA A 31 1.029 -1.340 -4.947 1.00 0.00 H new ATOM 0 HA ALA A 31 2.705 -1.901 -7.401 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.430 -2.315 -8.383 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.671 -3.345 -6.952 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.319 -1.872 -6.830 1.00 0.00 H new ATOM 467 N TYR A 32 0.622 0.586 -6.871 1.00 0.00 N ATOM 468 CA TYR A 32 0.363 1.988 -7.290 1.00 0.00 C ATOM 469 C TYR A 32 -0.826 2.555 -6.510 1.00 0.00 C ATOM 470 O TYR A 32 -1.771 1.853 -6.208 1.00 0.00 O ATOM 471 CB TYR A 32 0.026 1.885 -8.779 1.00 0.00 C ATOM 472 CG TYR A 32 -0.866 0.682 -9.016 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.251 0.800 -8.860 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.306 -0.550 -9.386 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.080 -0.308 -9.075 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.135 -1.657 -9.602 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.522 -1.536 -9.448 1.00 0.00 C ATOM 478 OH TYR A 32 -3.338 -2.629 -9.661 1.00 0.00 O ATOM 0 H TYR A 32 -0.027 0.212 -6.179 1.00 0.00 H new ATOM 0 HA TYR A 32 1.210 2.648 -7.103 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.475 2.794 -9.113 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.941 1.793 -9.364 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.682 1.748 -8.573 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.763 -0.644 -9.504 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.149 -0.215 -8.953 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.705 -2.605 -9.888 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.791 -3.401 -9.915 1.00 0.00 H new ATOM 488 N CYS A 33 -0.792 3.816 -6.182 1.00 0.00 N ATOM 489 CA CYS A 33 -1.927 4.412 -5.425 1.00 0.00 C ATOM 490 C CYS A 33 -3.024 4.865 -6.391 1.00 0.00 C ATOM 491 O CYS A 33 -2.840 5.773 -7.177 1.00 0.00 O ATOM 492 CB CYS A 33 -1.329 5.604 -4.678 1.00 0.00 C ATOM 493 SG CYS A 33 -1.450 5.320 -2.892 1.00 0.00 S ATOM 0 H CYS A 33 -0.031 4.457 -6.404 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.387 3.700 -4.739 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.287 5.741 -4.965 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.857 6.518 -4.948 1.00 0.00 H new ATOM 498 N SER A 34 -4.162 4.229 -6.342 1.00 0.00 N ATOM 499 CA SER A 34 -5.273 4.611 -7.262 1.00 0.00 C ATOM 500 C SER A 34 -6.632 4.414 -6.583 1.00 0.00 C ATOM 501 O SER A 34 -6.720 3.927 -5.474 1.00 0.00 O ATOM 502 CB SER A 34 -5.134 3.662 -8.453 1.00 0.00 C ATOM 503 OG SER A 34 -6.122 3.980 -9.424 1.00 0.00 O ATOM 0 H SER A 34 -4.372 3.461 -5.705 1.00 0.00 H new ATOM 0 HA SER A 34 -5.219 5.659 -7.555 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.138 3.749 -8.888 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.249 2.629 -8.125 1.00 0.00 H new ATOM 0 HG SER A 34 -6.035 3.375 -10.190 1.00 0.00 H new ATOM 509 N GLY A 35 -7.693 4.782 -7.251 1.00 0.00 N ATOM 510 CA GLY A 35 -9.055 4.612 -6.663 1.00 0.00 C ATOM 511 C GLY A 35 -9.084 5.135 -5.224 1.00 0.00 C ATOM 512 O GLY A 35 -9.423 4.417 -4.305 1.00 0.00 O ATOM 0 H GLY A 35 -7.675 5.195 -8.183 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -9.788 5.148 -7.266 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -9.337 3.559 -6.680 1.00 0.00 H new ATOM 516 N GLY A 36 -8.746 6.382 -5.023 1.00 0.00 N ATOM 517 CA GLY A 36 -8.766 6.953 -3.641 1.00 0.00 C ATOM 518 C GLY A 36 -8.208 5.928 -2.651 1.00 0.00 C ATOM 519 O GLY A 36 -8.695 5.786 -1.548 1.00 0.00 O ATOM 0 H GLY A 36 -8.457 7.031 -5.755 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -8.173 7.867 -3.606 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -9.785 7.224 -3.364 1.00 0.00 H new ATOM 523 N GLY A 37 -7.192 5.212 -3.043 1.00 0.00 N ATOM 524 CA GLY A 37 -6.599 4.192 -2.133 1.00 0.00 C ATOM 525 C GLY A 37 -5.342 3.613 -2.782 1.00 0.00 C ATOM 526 O GLY A 37 -4.871 4.108 -3.786 1.00 0.00 O ATOM 0 H GLY A 37 -6.745 5.289 -3.957 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.352 4.644 -1.172 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.320 3.399 -1.937 1.00 0.00 H new ATOM 530 N MET A 38 -4.793 2.569 -2.225 1.00 0.00 N ATOM 531 CA MET A 38 -3.569 1.972 -2.830 1.00 0.00 C ATOM 532 C MET A 38 -3.859 0.561 -3.336 1.00 0.00 C ATOM 533 O MET A 38 -4.791 -0.088 -2.903 1.00 0.00 O ATOM 534 CB MET A 38 -2.532 1.942 -1.711 1.00 0.00 C ATOM 535 CG MET A 38 -1.195 1.454 -2.276 1.00 0.00 C ATOM 536 SD MET A 38 0.152 2.443 -1.582 1.00 0.00 S ATOM 537 CE MET A 38 1.043 1.085 -0.784 1.00 0.00 C ATOM 0 H MET A 38 -5.136 2.106 -1.383 1.00 0.00 H new ATOM 0 HA MET A 38 -3.217 2.548 -3.686 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.417 2.936 -1.279 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.864 1.283 -0.909 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.049 0.401 -2.035 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.197 1.535 -3.363 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.040 1.233 0.296 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.555 0.140 -1.023 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.072 1.063 -1.144 1.00 0.00 H new ATOM 547 N TYR A 39 -3.070 0.085 -4.259 1.00 0.00 N ATOM 548 CA TYR A 39 -3.301 -1.281 -4.804 1.00 0.00 C ATOM 549 C TYR A 39 -2.013 -2.102 -4.750 1.00 0.00 C ATOM 550 O TYR A 39 -0.954 -1.633 -5.115 1.00 0.00 O ATOM 551 CB TYR A 39 -3.730 -1.055 -6.252 1.00 0.00 C ATOM 552 CG TYR A 39 -5.183 -0.652 -6.284 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.581 0.581 -5.755 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.131 -1.515 -6.842 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.930 0.950 -5.782 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.481 -1.147 -6.869 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.881 0.086 -6.339 1.00 0.00 C ATOM 558 OH TYR A 39 -9.212 0.449 -6.366 1.00 0.00 O ATOM 0 H TYR A 39 -2.275 0.583 -4.659 1.00 0.00 H new ATOM 0 HA TYR A 39 -4.049 -1.832 -4.234 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.115 -0.279 -6.709 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.580 -1.964 -6.834 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.847 1.247 -5.326 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.822 -2.465 -7.252 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -7.238 1.901 -5.373 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.214 -1.814 -7.298 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.737 -0.263 -6.787 1.00 0.00 H new ATOM 568 N CYS A 40 -2.093 -3.325 -4.303 1.00 0.00 N ATOM 569 CA CYS A 40 -0.866 -4.169 -4.233 1.00 0.00 C ATOM 570 C CYS A 40 -0.943 -5.308 -5.253 1.00 0.00 C ATOM 571 O CYS A 40 -1.962 -5.529 -5.877 1.00 0.00 O ATOM 572 CB CYS A 40 -0.843 -4.722 -2.809 1.00 0.00 C ATOM 573 SG CYS A 40 0.789 -4.437 -2.082 1.00 0.00 S ATOM 0 H CYS A 40 -2.951 -3.775 -3.984 1.00 0.00 H new ATOM 0 HA CYS A 40 0.036 -3.602 -4.463 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.612 -4.238 -2.206 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.069 -5.788 -2.817 1.00 0.00 H new ATOM 578 N ASN A 41 0.129 -6.031 -5.430 1.00 0.00 N ATOM 579 CA ASN A 41 0.118 -7.155 -6.410 1.00 0.00 C ATOM 580 C ASN A 41 -0.482 -8.409 -5.770 1.00 0.00 C ATOM 581 O ASN A 41 -1.696 -8.477 -5.672 1.00 0.00 O ATOM 582 CB ASN A 41 1.588 -7.386 -6.766 1.00 0.00 C ATOM 583 CG ASN A 41 1.698 -8.556 -7.744 1.00 0.00 C ATOM 584 OD1 ASN A 41 0.702 -9.126 -8.143 1.00 0.00 O ATOM 585 ND2 ASN A 41 2.877 -8.943 -8.149 1.00 0.00 N ATOM 586 OXT ASN A 41 0.282 -9.279 -5.388 1.00 0.00 O ATOM 0 H ASN A 41 1.012 -5.892 -4.939 1.00 0.00 H new ATOM 0 HA ASN A 41 -0.484 -6.929 -7.290 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.011 -6.485 -7.211 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.163 -7.597 -5.864 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.962 -9.724 -8.800 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.714 -8.465 -7.814 1.00 0.00 H new TER 593 ASN A 41