USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 320 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 5 GLN : amide:sc= -0.574 K(o=-0.57,f=-1.4) USER MOD Single : A 7 GLN : amide:sc= -1.36 K(o=-1.4,f=-6.6!) USER MOD Single : A 10 ASN : amide:sc= -0.0697 X(o=-0.07,f=-0.07) USER MOD Single : A 15 SER OG : rot 139:sc= 0.41 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -74:sc= -2.32! USER MOD Single : A 31 SER OG : rot 180:sc= 0.0434 USER MOD Single : A 32 TYR OH : rot 126:sc= 0.77 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 10.642 -9.318 0.408 1.00 0.00 N ATOM 36 CA ARG A 3 10.412 -7.898 0.799 1.00 0.00 C ATOM 37 C ARG A 3 9.235 -7.341 -0.003 1.00 0.00 C ATOM 38 O ARG A 3 9.412 -6.757 -1.052 1.00 0.00 O ATOM 39 CB ARG A 3 11.667 -7.074 0.501 1.00 0.00 C ATOM 40 CG ARG A 3 12.911 -7.944 0.692 1.00 0.00 C ATOM 41 CD ARG A 3 13.020 -8.361 2.159 1.00 0.00 C ATOM 42 NE ARG A 3 13.738 -7.301 2.923 1.00 0.00 N ATOM 43 CZ ARG A 3 15.004 -7.444 3.201 1.00 0.00 C ATOM 44 NH1 ARG A 3 15.831 -7.871 2.286 1.00 0.00 N ATOM 45 NH2 ARG A 3 15.445 -7.157 4.395 1.00 0.00 N ATOM 0 HA ARG A 3 10.190 -7.844 1.865 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.630 -6.694 -0.520 1.00 0.00 H new ATOM 0 HB3 ARG A 3 11.711 -6.209 1.162 1.00 0.00 H new ATOM 0 HG2 ARG A 3 12.852 -8.827 0.055 1.00 0.00 H new ATOM 0 HG3 ARG A 3 13.803 -7.393 0.392 1.00 0.00 H new ATOM 0 HD2 ARG A 3 12.026 -8.517 2.579 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.553 -9.308 2.241 1.00 0.00 H new ATOM 0 HE ARG A 3 13.240 -6.465 3.228 1.00 0.00 H new ATOM 0 HH11 ARG A 3 15.487 -8.093 1.352 1.00 0.00 H new ATOM 0 HH12 ARG A 3 16.821 -7.982 2.505 1.00 0.00 H new ATOM 0 HH21 ARG A 3 14.800 -6.821 5.110 1.00 0.00 H new ATOM 0 HH22 ARG A 3 16.435 -7.269 4.613 1.00 0.00 H new ATOM 59 N CYS A 4 8.035 -7.518 0.478 1.00 0.00 N ATOM 60 CA CYS A 4 6.858 -6.995 -0.269 1.00 0.00 C ATOM 61 C CYS A 4 5.799 -6.486 0.712 1.00 0.00 C ATOM 62 O CYS A 4 4.617 -6.699 0.528 1.00 0.00 O ATOM 63 CB CYS A 4 6.261 -8.117 -1.120 1.00 0.00 C ATOM 64 SG CYS A 4 5.285 -7.397 -2.464 1.00 0.00 S ATOM 0 H CYS A 4 7.820 -7.999 1.351 1.00 0.00 H new ATOM 0 HA CYS A 4 7.177 -6.173 -0.910 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.056 -8.742 -1.527 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.633 -8.761 -0.504 1.00 0.00 H new ATOM 69 N GLN A 5 6.207 -5.809 1.748 1.00 0.00 N ATOM 70 CA GLN A 5 5.214 -5.283 2.728 1.00 0.00 C ATOM 71 C GLN A 5 4.343 -6.430 3.243 1.00 0.00 C ATOM 72 O GLN A 5 4.516 -7.571 2.869 1.00 0.00 O ATOM 73 CB GLN A 5 4.324 -4.245 2.038 1.00 0.00 C ATOM 74 CG GLN A 5 4.914 -2.849 2.240 1.00 0.00 C ATOM 75 CD GLN A 5 3.791 -1.812 2.192 1.00 0.00 C ATOM 76 OE1 GLN A 5 3.277 -1.503 1.134 1.00 0.00 O ATOM 77 NE2 GLN A 5 3.384 -1.256 3.300 1.00 0.00 N ATOM 0 H GLN A 5 7.182 -5.597 1.959 1.00 0.00 H new ATOM 0 HA GLN A 5 5.740 -4.822 3.564 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.246 -4.468 0.974 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.315 -4.287 2.447 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.432 -2.796 3.197 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.652 -2.638 1.466 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.814 -1.514 4.188 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.636 -0.563 3.278 1.00 0.00 H new ATOM 86 N LEU A 6 3.403 -6.132 4.099 1.00 0.00 N ATOM 87 CA LEU A 6 2.514 -7.200 4.638 1.00 0.00 C ATOM 88 C LEU A 6 1.094 -6.991 4.107 1.00 0.00 C ATOM 89 O LEU A 6 0.537 -5.916 4.206 1.00 0.00 O ATOM 90 CB LEU A 6 2.500 -7.129 6.167 1.00 0.00 C ATOM 91 CG LEU A 6 2.590 -8.543 6.745 1.00 0.00 C ATOM 92 CD1 LEU A 6 4.058 -8.908 6.978 1.00 0.00 C ATOM 93 CD2 LEU A 6 1.832 -8.597 8.072 1.00 0.00 C ATOM 0 H LEU A 6 3.212 -5.193 4.449 1.00 0.00 H new ATOM 0 HA LEU A 6 2.883 -8.176 4.323 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.336 -6.526 6.521 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.588 -6.642 6.511 1.00 0.00 H new ATOM 0 HG LEU A 6 2.149 -9.252 6.045 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.122 -9.915 7.390 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.597 -8.868 6.032 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.502 -8.201 7.679 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.894 -9.603 8.486 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.274 -7.888 8.772 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.787 -8.338 7.905 1.00 0.00 H new ATOM 105 N GLN A 7 0.506 -8.008 3.540 1.00 0.00 N ATOM 106 CA GLN A 7 -0.877 -7.863 3.002 1.00 0.00 C ATOM 107 C GLN A 7 -1.831 -7.479 4.135 1.00 0.00 C ATOM 108 O GLN A 7 -1.653 -7.872 5.272 1.00 0.00 O ATOM 109 CB GLN A 7 -1.326 -9.188 2.383 1.00 0.00 C ATOM 110 CG GLN A 7 -2.750 -9.041 1.846 1.00 0.00 C ATOM 111 CD GLN A 7 -3.739 -9.639 2.848 1.00 0.00 C ATOM 112 OE1 GLN A 7 -4.387 -8.919 3.581 1.00 0.00 O ATOM 113 NE2 GLN A 7 -3.880 -10.934 2.911 1.00 0.00 N ATOM 0 H GLN A 7 0.922 -8.932 3.426 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.889 -7.084 2.240 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.649 -9.473 1.577 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.287 -9.982 3.129 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.979 -7.989 1.677 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.841 -9.546 0.884 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.335 -11.537 2.295 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.535 -11.344 3.577 1.00 0.00 H new ATOM 122 N GLY A 8 -2.845 -6.713 3.836 1.00 0.00 N ATOM 123 CA GLY A 8 -3.811 -6.307 4.893 1.00 0.00 C ATOM 124 C GLY A 8 -3.098 -5.454 5.944 1.00 0.00 C ATOM 125 O GLY A 8 -3.155 -5.734 7.126 1.00 0.00 O ATOM 0 H GLY A 8 -3.045 -6.351 2.904 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.633 -5.744 4.451 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.245 -7.190 5.361 1.00 0.00 H new ATOM 129 N PHE A 9 -2.429 -4.414 5.528 1.00 0.00 N ATOM 130 CA PHE A 9 -1.718 -3.546 6.509 1.00 0.00 C ATOM 131 C PHE A 9 -1.830 -2.084 6.072 1.00 0.00 C ATOM 132 O PHE A 9 -2.686 -1.725 5.286 1.00 0.00 O ATOM 133 CB PHE A 9 -0.244 -3.952 6.578 1.00 0.00 C ATOM 134 CG PHE A 9 0.058 -4.510 7.948 1.00 0.00 C ATOM 135 CD1 PHE A 9 -0.527 -5.715 8.356 1.00 0.00 C ATOM 136 CD2 PHE A 9 0.920 -3.823 8.810 1.00 0.00 C ATOM 137 CE1 PHE A 9 -0.250 -6.231 9.626 1.00 0.00 C ATOM 138 CE2 PHE A 9 1.197 -4.340 10.083 1.00 0.00 C ATOM 139 CZ PHE A 9 0.611 -5.544 10.490 1.00 0.00 C ATOM 0 H PHE A 9 -2.344 -4.128 4.553 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.170 -3.664 7.494 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.024 -4.697 5.813 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.392 -3.090 6.376 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.192 -6.246 7.690 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.372 -2.894 8.494 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.701 -7.161 9.941 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.862 -3.810 10.749 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.823 -5.943 11.471 1.00 0.00 H new ATOM 149 N ASN A 10 -0.976 -1.236 6.579 1.00 0.00 N ATOM 150 CA ASN A 10 -1.039 0.203 6.194 1.00 0.00 C ATOM 151 C ASN A 10 -0.372 0.401 4.831 1.00 0.00 C ATOM 152 O ASN A 10 0.546 -0.307 4.468 1.00 0.00 O ATOM 153 CB ASN A 10 -0.309 1.045 7.244 1.00 0.00 C ATOM 154 CG ASN A 10 -0.605 0.489 8.637 1.00 0.00 C ATOM 155 OD1 ASN A 10 0.274 -0.032 9.296 1.00 0.00 O ATOM 156 ND2 ASN A 10 -1.815 0.578 9.120 1.00 0.00 N ATOM 0 H ASN A 10 -0.239 -1.477 7.242 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.082 0.515 6.136 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.764 1.031 7.055 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.630 2.085 7.180 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.022 0.211 10.049 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.553 1.015 8.568 1.00 0.00 H new ATOM 163 N CYS A 11 -0.828 1.363 4.076 1.00 0.00 N ATOM 164 CA CYS A 11 -0.224 1.614 2.737 1.00 0.00 C ATOM 165 C CYS A 11 -0.226 3.116 2.454 1.00 0.00 C ATOM 166 O CYS A 11 -1.105 3.837 2.885 1.00 0.00 O ATOM 167 CB CYS A 11 -1.044 0.891 1.664 1.00 0.00 C ATOM 168 SG CYS A 11 -0.501 1.419 0.021 1.00 0.00 S ATOM 0 H CYS A 11 -1.594 1.987 4.329 1.00 0.00 H new ATOM 0 HA CYS A 11 0.800 1.242 2.723 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.925 -0.188 1.767 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.104 1.109 1.795 1.00 0.00 H new ATOM 173 N VAL A 12 0.749 3.597 1.731 1.00 0.00 N ATOM 174 CA VAL A 12 0.798 5.052 1.423 1.00 0.00 C ATOM 175 C VAL A 12 0.173 5.296 0.046 1.00 0.00 C ATOM 176 O VAL A 12 0.226 4.454 -0.827 1.00 0.00 O ATOM 177 CB VAL A 12 2.250 5.528 1.419 1.00 0.00 C ATOM 178 CG1 VAL A 12 2.293 7.033 1.146 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.883 5.239 2.782 1.00 0.00 C ATOM 0 H VAL A 12 1.513 3.044 1.341 1.00 0.00 H new ATOM 0 HA VAL A 12 0.243 5.605 2.181 1.00 0.00 H new ATOM 0 HB VAL A 12 2.803 5.002 0.641 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.329 7.373 1.143 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.840 7.240 0.176 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.740 7.560 1.924 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.919 5.578 2.781 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.329 5.766 3.559 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.852 4.167 2.978 1.00 0.00 H new ATOM 189 N VAL A 13 -0.424 6.439 -0.154 1.00 0.00 N ATOM 190 CA VAL A 13 -1.056 6.726 -1.473 1.00 0.00 C ATOM 191 C VAL A 13 -0.235 7.777 -2.226 1.00 0.00 C ATOM 192 O VAL A 13 -0.333 7.905 -3.429 1.00 0.00 O ATOM 193 CB VAL A 13 -2.476 7.252 -1.252 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.367 6.122 -0.733 1.00 0.00 C ATOM 195 CG2 VAL A 13 -2.444 8.386 -0.225 1.00 0.00 C ATOM 0 H VAL A 13 -0.501 7.185 0.537 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.091 5.809 -2.062 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.875 7.624 -2.196 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.378 6.498 -0.576 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.390 5.313 -1.463 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.969 5.749 0.210 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.455 8.762 -0.066 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.044 8.012 0.717 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.811 9.193 -0.594 1.00 0.00 H new ATOM 205 N ARG A 14 0.570 8.532 -1.528 1.00 0.00 N ATOM 206 CA ARG A 14 1.389 9.574 -2.211 1.00 0.00 C ATOM 207 C ARG A 14 2.834 9.495 -1.719 1.00 0.00 C ATOM 208 O ARG A 14 3.766 9.462 -2.499 1.00 0.00 O ATOM 209 CB ARG A 14 0.818 10.959 -1.892 1.00 0.00 C ATOM 210 CG ARG A 14 0.721 11.779 -3.181 1.00 0.00 C ATOM 211 CD ARG A 14 -0.416 11.234 -4.050 1.00 0.00 C ATOM 212 NE ARG A 14 -1.458 12.284 -4.225 1.00 0.00 N ATOM 213 CZ ARG A 14 -1.955 12.896 -3.183 1.00 0.00 C ATOM 214 NH1 ARG A 14 -2.612 12.219 -2.281 1.00 0.00 N ATOM 215 NH2 ARG A 14 -1.793 14.183 -3.043 1.00 0.00 N ATOM 0 H ARG A 14 0.696 8.473 -0.518 1.00 0.00 H new ATOM 0 HA ARG A 14 1.364 9.407 -3.288 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.167 10.862 -1.435 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.455 11.470 -1.170 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.541 12.828 -2.945 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.664 11.732 -3.726 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.029 10.926 -5.021 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.851 10.349 -3.585 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.784 12.526 -5.161 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.737 11.213 -2.390 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.000 12.696 -1.467 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.278 14.712 -3.747 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.181 14.660 -2.229 1.00 0.00 H new ATOM 229 N SER A 15 3.025 9.468 -0.433 1.00 0.00 N ATOM 230 CA SER A 15 4.410 9.394 0.116 1.00 0.00 C ATOM 231 C SER A 15 5.191 10.641 -0.303 1.00 0.00 C ATOM 232 O SER A 15 5.248 10.987 -1.465 1.00 0.00 O ATOM 233 CB SER A 15 5.110 8.149 -0.428 1.00 0.00 C ATOM 234 OG SER A 15 6.504 8.407 -0.542 1.00 0.00 O ATOM 0 H SER A 15 2.282 9.494 0.266 1.00 0.00 H new ATOM 0 HA SER A 15 4.366 9.339 1.204 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.938 7.302 0.236 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.697 7.881 -1.401 1.00 0.00 H new ATOM 0 HG SER A 15 7.008 7.619 -0.249 1.00 0.00 H new ATOM 240 N TYR A 16 5.792 11.319 0.636 1.00 0.00 N ATOM 241 CA TYR A 16 6.570 12.542 0.291 1.00 0.00 C ATOM 242 C TYR A 16 7.864 12.568 1.105 1.00 0.00 C ATOM 243 O TYR A 16 7.940 13.180 2.152 1.00 0.00 O ATOM 244 CB TYR A 16 5.738 13.784 0.615 1.00 0.00 C ATOM 245 CG TYR A 16 5.275 13.719 2.050 1.00 0.00 C ATOM 246 CD1 TYR A 16 4.288 12.799 2.426 1.00 0.00 C ATOM 247 CD2 TYR A 16 5.830 14.578 3.005 1.00 0.00 C ATOM 248 CE1 TYR A 16 3.859 12.737 3.756 1.00 0.00 C ATOM 249 CE2 TYR A 16 5.401 14.516 4.336 1.00 0.00 C ATOM 250 CZ TYR A 16 4.415 13.597 4.711 1.00 0.00 C ATOM 251 OH TYR A 16 3.991 13.535 6.022 1.00 0.00 O ATOM 0 H TYR A 16 5.778 11.079 1.627 1.00 0.00 H new ATOM 0 HA TYR A 16 6.809 12.533 -0.772 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.331 14.684 0.453 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.879 13.844 -0.053 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.858 12.137 1.689 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.590 15.289 2.715 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.099 12.026 4.046 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.831 15.178 5.073 1.00 0.00 H new ATOM 0 HH TYR A 16 4.478 14.198 6.555 1.00 0.00 H new ATOM 261 N GLY A 17 8.883 11.905 0.632 1.00 0.00 N ATOM 262 CA GLY A 17 10.173 11.887 1.376 1.00 0.00 C ATOM 263 C GLY A 17 11.002 10.689 0.914 1.00 0.00 C ATOM 264 O GLY A 17 12.141 10.824 0.514 1.00 0.00 O ATOM 0 H GLY A 17 8.878 11.374 -0.239 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.721 12.813 1.201 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.987 11.824 2.448 1.00 0.00 H new ATOM 268 N LEU A 18 10.436 9.513 0.961 1.00 0.00 N ATOM 269 CA LEU A 18 11.187 8.304 0.521 1.00 0.00 C ATOM 270 C LEU A 18 10.259 7.415 -0.316 1.00 0.00 C ATOM 271 O LEU A 18 9.051 7.512 -0.208 1.00 0.00 O ATOM 272 CB LEU A 18 11.674 7.527 1.746 1.00 0.00 C ATOM 273 CG LEU A 18 12.575 8.424 2.597 1.00 0.00 C ATOM 274 CD1 LEU A 18 12.205 8.270 4.073 1.00 0.00 C ATOM 275 CD2 LEU A 18 14.037 8.018 2.395 1.00 0.00 C ATOM 0 H LEU A 18 9.485 9.338 1.286 1.00 0.00 H new ATOM 0 HA LEU A 18 12.047 8.604 -0.077 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.823 7.186 2.335 1.00 0.00 H new ATOM 0 HB3 LEU A 18 12.221 6.638 1.432 1.00 0.00 H new ATOM 0 HG LEU A 18 12.439 9.463 2.295 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.848 8.910 4.678 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.164 8.559 4.219 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.339 7.231 4.375 1.00 0.00 H new ATOM 0 HD21 LEU A 18 14.679 8.657 3.001 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.171 6.979 2.696 1.00 0.00 H new ATOM 0 HD23 LEU A 18 14.303 8.129 1.344 1.00 0.00 H new ATOM 287 N PRO A 19 10.854 6.580 -1.126 1.00 0.00 N ATOM 288 CA PRO A 19 10.105 5.660 -2.000 1.00 0.00 C ATOM 289 C PRO A 19 9.569 4.474 -1.194 1.00 0.00 C ATOM 290 O PRO A 19 10.255 3.497 -0.973 1.00 0.00 O ATOM 291 CB PRO A 19 11.154 5.201 -3.019 1.00 0.00 C ATOM 292 CG PRO A 19 12.532 5.424 -2.355 1.00 0.00 C ATOM 293 CD PRO A 19 12.323 6.470 -1.246 1.00 0.00 C ATOM 0 HA PRO A 19 9.237 6.123 -2.469 1.00 0.00 H new ATOM 0 HB2 PRO A 19 11.012 4.151 -3.277 1.00 0.00 H new ATOM 0 HB3 PRO A 19 11.072 5.771 -3.945 1.00 0.00 H new ATOM 0 HG2 PRO A 19 12.918 4.492 -1.941 1.00 0.00 H new ATOM 0 HG3 PRO A 19 13.262 5.774 -3.085 1.00 0.00 H new ATOM 0 HD2 PRO A 19 12.777 6.152 -0.307 1.00 0.00 H new ATOM 0 HD3 PRO A 19 12.774 7.426 -1.510 1.00 0.00 H new ATOM 301 N THR A 20 8.342 4.556 -0.749 1.00 0.00 N ATOM 302 CA THR A 20 7.760 3.437 0.043 1.00 0.00 C ATOM 303 C THR A 20 7.553 2.224 -0.864 1.00 0.00 C ATOM 304 O THR A 20 7.380 2.353 -2.060 1.00 0.00 O ATOM 305 CB THR A 20 6.415 3.874 0.627 1.00 0.00 C ATOM 306 OG1 THR A 20 5.967 2.903 1.561 1.00 0.00 O ATOM 307 CG2 THR A 20 5.388 4.014 -0.498 1.00 0.00 C ATOM 0 H THR A 20 7.720 5.350 -0.901 1.00 0.00 H new ATOM 0 HA THR A 20 8.440 3.172 0.853 1.00 0.00 H new ATOM 0 HB THR A 20 6.533 4.834 1.129 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.106 3.183 1.937 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.431 4.325 -0.080 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.732 4.761 -1.214 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.269 3.056 -1.003 1.00 0.00 H new ATOM 315 N ILE A 21 7.567 1.043 -0.307 1.00 0.00 N ATOM 316 CA ILE A 21 7.373 -0.176 -1.142 1.00 0.00 C ATOM 317 C ILE A 21 5.871 -0.457 -1.294 1.00 0.00 C ATOM 318 O ILE A 21 5.164 -0.553 -0.312 1.00 0.00 O ATOM 319 CB ILE A 21 8.044 -1.371 -0.460 1.00 0.00 C ATOM 320 CG1 ILE A 21 9.560 -1.162 -0.444 1.00 0.00 C ATOM 321 CG2 ILE A 21 7.712 -2.649 -1.230 1.00 0.00 C ATOM 322 CD1 ILE A 21 9.943 -0.265 0.733 1.00 0.00 C ATOM 0 H ILE A 21 7.704 0.870 0.689 1.00 0.00 H new ATOM 0 HA ILE A 21 7.817 -0.018 -2.125 1.00 0.00 H new ATOM 0 HB ILE A 21 7.679 -1.459 0.563 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.069 -2.123 -0.362 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.884 -0.708 -1.380 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.189 -3.500 -0.745 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.632 -2.797 -1.242 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.077 -2.563 -2.253 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.023 -0.118 0.742 1.00 0.00 H new ATOM 0 HD12 ILE A 21 9.446 0.700 0.632 1.00 0.00 H new ATOM 0 HD13 ILE A 21 9.633 -0.737 1.666 1.00 0.00 H new ATOM 334 N PRO A 22 5.428 -0.585 -2.522 1.00 0.00 N ATOM 335 CA PRO A 22 4.013 -0.857 -2.827 1.00 0.00 C ATOM 336 C PRO A 22 3.697 -2.340 -2.610 1.00 0.00 C ATOM 337 O PRO A 22 4.582 -3.153 -2.423 1.00 0.00 O ATOM 338 CB PRO A 22 3.883 -0.481 -4.304 1.00 0.00 C ATOM 339 CG PRO A 22 5.309 -0.564 -4.900 1.00 0.00 C ATOM 340 CD PRO A 22 6.289 -0.466 -3.717 1.00 0.00 C ATOM 0 HA PRO A 22 3.323 -0.303 -2.191 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.206 -1.161 -4.820 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.473 0.523 -4.415 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.448 -1.500 -5.441 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.479 0.244 -5.611 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.035 -1.260 -3.751 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.830 0.480 -3.725 1.00 0.00 H new ATOM 348 N CYS A 23 2.442 -2.699 -2.635 1.00 0.00 N ATOM 349 CA CYS A 23 2.069 -4.130 -2.428 1.00 0.00 C ATOM 350 C CYS A 23 2.535 -4.958 -3.628 1.00 0.00 C ATOM 351 O CYS A 23 2.845 -4.431 -4.678 1.00 0.00 O ATOM 352 CB CYS A 23 0.548 -4.244 -2.288 1.00 0.00 C ATOM 353 SG CYS A 23 -0.056 -2.945 -1.178 1.00 0.00 S ATOM 0 H CYS A 23 1.658 -2.065 -2.790 1.00 0.00 H new ATOM 0 HA CYS A 23 2.547 -4.504 -1.522 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.074 -4.151 -3.265 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.281 -5.225 -1.896 1.00 0.00 H new ATOM 358 N CYS A 24 2.587 -6.256 -3.481 1.00 0.00 N ATOM 359 CA CYS A 24 3.034 -7.118 -4.611 1.00 0.00 C ATOM 360 C CYS A 24 2.052 -6.984 -5.776 1.00 0.00 C ATOM 361 O CYS A 24 0.975 -6.442 -5.632 1.00 0.00 O ATOM 362 CB CYS A 24 3.079 -8.579 -4.153 1.00 0.00 C ATOM 363 SG CYS A 24 4.753 -8.982 -3.595 1.00 0.00 S ATOM 0 H CYS A 24 2.339 -6.755 -2.627 1.00 0.00 H new ATOM 0 HA CYS A 24 4.027 -6.805 -4.933 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.366 -8.741 -3.345 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.788 -9.237 -4.971 1.00 0.00 H new ATOM 368 N ARG A 25 2.414 -7.476 -6.929 1.00 0.00 N ATOM 369 CA ARG A 25 1.497 -7.375 -8.098 1.00 0.00 C ATOM 370 C ARG A 25 0.242 -8.206 -7.833 1.00 0.00 C ATOM 371 O ARG A 25 0.317 -9.361 -7.461 1.00 0.00 O ATOM 372 CB ARG A 25 2.200 -7.906 -9.351 1.00 0.00 C ATOM 373 CG ARG A 25 1.253 -7.795 -10.550 1.00 0.00 C ATOM 374 CD ARG A 25 2.002 -8.171 -11.831 1.00 0.00 C ATOM 375 NE ARG A 25 2.713 -9.465 -11.629 1.00 0.00 N ATOM 376 CZ ARG A 25 2.045 -10.585 -11.631 1.00 0.00 C ATOM 377 NH1 ARG A 25 1.412 -10.970 -10.558 1.00 0.00 N ATOM 378 NH2 ARG A 25 2.010 -11.322 -12.708 1.00 0.00 N ATOM 0 H ARG A 25 3.303 -7.942 -7.111 1.00 0.00 H new ATOM 0 HA ARG A 25 1.221 -6.332 -8.251 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.111 -7.338 -9.539 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.497 -8.944 -9.203 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.395 -8.453 -10.411 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.866 -6.779 -10.628 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.303 -8.254 -12.663 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.715 -7.389 -12.091 1.00 0.00 H new ATOM 0 HE ARG A 25 3.723 -9.475 -11.489 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.439 -10.395 -9.716 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.890 -11.846 -10.561 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.505 -11.022 -13.548 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.488 -12.198 -12.710 1.00 0.00 H new ATOM 392 N GLY A 26 -0.914 -7.628 -8.017 1.00 0.00 N ATOM 393 CA GLY A 26 -2.171 -8.387 -7.774 1.00 0.00 C ATOM 394 C GLY A 26 -2.849 -7.866 -6.503 1.00 0.00 C ATOM 395 O GLY A 26 -3.915 -8.317 -6.129 1.00 0.00 O ATOM 0 H GLY A 26 -1.041 -6.664 -8.325 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.842 -8.281 -8.626 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.952 -9.450 -7.672 1.00 0.00 H new ATOM 399 N LEU A 27 -2.245 -6.922 -5.837 1.00 0.00 N ATOM 400 CA LEU A 27 -2.861 -6.378 -4.594 1.00 0.00 C ATOM 401 C LEU A 27 -3.560 -5.053 -4.912 1.00 0.00 C ATOM 402 O LEU A 27 -3.752 -4.704 -6.059 1.00 0.00 O ATOM 403 CB LEU A 27 -1.772 -6.147 -3.541 1.00 0.00 C ATOM 404 CG LEU A 27 -1.666 -7.382 -2.642 1.00 0.00 C ATOM 405 CD1 LEU A 27 -0.253 -7.961 -2.734 1.00 0.00 C ATOM 406 CD2 LEU A 27 -1.959 -6.983 -1.193 1.00 0.00 C ATOM 0 H LEU A 27 -1.352 -6.504 -6.099 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.591 -7.089 -4.207 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.816 -5.954 -4.027 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.009 -5.267 -2.943 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.388 -8.131 -2.967 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.178 -8.840 -2.094 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.042 -8.244 -3.765 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.469 -7.212 -2.408 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.884 -7.861 -0.552 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.237 -6.234 -0.869 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.965 -6.570 -1.126 1.00 0.00 H new ATOM 418 N THR A 28 -3.944 -4.315 -3.904 1.00 0.00 N ATOM 419 CA THR A 28 -4.635 -3.017 -4.157 1.00 0.00 C ATOM 420 C THR A 28 -4.406 -2.073 -2.973 1.00 0.00 C ATOM 421 O THR A 28 -4.487 -2.468 -1.828 1.00 0.00 O ATOM 422 CB THR A 28 -6.135 -3.265 -4.327 1.00 0.00 C ATOM 423 OG1 THR A 28 -6.360 -4.648 -4.557 1.00 0.00 O ATOM 424 CG2 THR A 28 -6.657 -2.456 -5.514 1.00 0.00 C ATOM 0 H THR A 28 -3.810 -4.553 -2.921 1.00 0.00 H new ATOM 0 HA THR A 28 -4.234 -2.564 -5.064 1.00 0.00 H new ATOM 0 HB THR A 28 -6.660 -2.956 -3.423 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.082 -4.877 -5.468 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.726 -2.634 -5.634 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.483 -1.395 -5.336 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.135 -2.762 -6.421 1.00 0.00 H new ATOM 432 N CYS A 29 -4.123 -0.826 -3.243 1.00 0.00 N ATOM 433 CA CYS A 29 -3.894 0.144 -2.132 1.00 0.00 C ATOM 434 C CYS A 29 -4.837 1.337 -2.302 1.00 0.00 C ATOM 435 O CYS A 29 -4.912 1.937 -3.355 1.00 0.00 O ATOM 436 CB CYS A 29 -2.442 0.628 -2.165 1.00 0.00 C ATOM 437 SG CYS A 29 -2.212 1.928 -0.926 1.00 0.00 S ATOM 0 H CYS A 29 -4.041 -0.438 -4.183 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.089 -0.342 -1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.766 -0.203 -1.966 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.196 1.008 -3.157 1.00 0.00 H new ATOM 442 N ARG A 30 -5.561 1.687 -1.274 1.00 0.00 N ATOM 443 CA ARG A 30 -6.500 2.839 -1.384 1.00 0.00 C ATOM 444 C ARG A 30 -6.553 3.594 -0.054 1.00 0.00 C ATOM 445 O ARG A 30 -6.310 3.037 0.998 1.00 0.00 O ATOM 446 CB ARG A 30 -7.899 2.322 -1.730 1.00 0.00 C ATOM 447 CG ARG A 30 -8.553 3.255 -2.747 1.00 0.00 C ATOM 448 CD ARG A 30 -9.943 2.724 -3.104 1.00 0.00 C ATOM 449 NE ARG A 30 -10.970 3.430 -2.288 1.00 0.00 N ATOM 450 CZ ARG A 30 -11.731 4.335 -2.839 1.00 0.00 C ATOM 451 NH1 ARG A 30 -12.229 4.132 -4.027 1.00 0.00 N ATOM 452 NH2 ARG A 30 -11.995 5.443 -2.201 1.00 0.00 N ATOM 0 H ARG A 30 -5.543 1.226 -0.364 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.152 3.513 -2.167 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.834 1.313 -2.136 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.510 2.264 -0.829 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.631 4.262 -2.336 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.937 3.323 -3.643 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.140 2.875 -4.165 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.992 1.651 -2.920 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.078 3.206 -1.299 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.023 3.266 -4.525 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.824 4.839 -4.458 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.606 5.601 -1.271 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.590 6.150 -2.632 1.00 0.00 H new ATOM 466 N SER A 31 -6.873 4.859 -0.093 1.00 0.00 N ATOM 467 CA SER A 31 -6.945 5.652 1.165 1.00 0.00 C ATOM 468 C SER A 31 -8.392 5.685 1.660 1.00 0.00 C ATOM 469 O SER A 31 -9.325 5.630 0.885 1.00 0.00 O ATOM 470 CB SER A 31 -6.467 7.082 0.897 1.00 0.00 C ATOM 471 OG SER A 31 -6.868 7.472 -0.409 1.00 0.00 O ATOM 0 H SER A 31 -7.088 5.378 -0.945 1.00 0.00 H new ATOM 0 HA SER A 31 -6.309 5.193 1.922 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.886 7.763 1.638 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.382 7.139 0.989 1.00 0.00 H new ATOM 0 HG SER A 31 -6.566 8.388 -0.584 1.00 0.00 H new ATOM 477 N TYR A 32 -8.589 5.772 2.948 1.00 0.00 N ATOM 478 CA TYR A 32 -9.977 5.805 3.487 1.00 0.00 C ATOM 479 C TYR A 32 -10.677 7.085 3.019 1.00 0.00 C ATOM 480 O TYR A 32 -11.630 7.042 2.267 1.00 0.00 O ATOM 481 CB TYR A 32 -9.933 5.779 5.017 1.00 0.00 C ATOM 482 CG TYR A 32 -8.948 4.726 5.470 1.00 0.00 C ATOM 483 CD1 TYR A 32 -9.154 3.384 5.130 1.00 0.00 C ATOM 484 CD2 TYR A 32 -7.829 5.094 6.225 1.00 0.00 C ATOM 485 CE1 TYR A 32 -8.239 2.409 5.547 1.00 0.00 C ATOM 486 CE2 TYR A 32 -6.916 4.120 6.643 1.00 0.00 C ATOM 487 CZ TYR A 32 -7.119 2.776 6.302 1.00 0.00 C ATOM 488 OH TYR A 32 -6.218 1.816 6.711 1.00 0.00 O ATOM 0 H TYR A 32 -7.849 5.822 3.649 1.00 0.00 H new ATOM 0 HA TYR A 32 -10.527 4.936 3.125 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -9.640 6.756 5.401 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -10.924 5.563 5.417 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -10.018 3.101 4.547 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -7.670 6.130 6.485 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -8.398 1.373 5.286 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.054 4.404 7.229 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.316 2.069 6.422 1.00 0.00 H new ATOM 498 N PHE A 33 -10.213 8.223 3.455 1.00 0.00 N ATOM 499 CA PHE A 33 -10.853 9.500 3.035 1.00 0.00 C ATOM 500 C PHE A 33 -10.105 10.080 1.829 1.00 0.00 C ATOM 501 O PHE A 33 -8.949 9.773 1.615 1.00 0.00 O ATOM 502 CB PHE A 33 -10.807 10.500 4.192 1.00 0.00 C ATOM 503 CG PHE A 33 -11.977 10.261 5.113 1.00 0.00 C ATOM 504 CD1 PHE A 33 -13.208 10.878 4.854 1.00 0.00 C ATOM 505 CD2 PHE A 33 -11.834 9.424 6.225 1.00 0.00 C ATOM 506 CE1 PHE A 33 -14.294 10.656 5.709 1.00 0.00 C ATOM 507 CE2 PHE A 33 -12.921 9.203 7.080 1.00 0.00 C ATOM 508 CZ PHE A 33 -14.151 9.820 6.821 1.00 0.00 C ATOM 0 H PHE A 33 -9.417 8.324 4.085 1.00 0.00 H new ATOM 0 HA PHE A 33 -11.890 9.309 2.760 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.871 10.394 4.741 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -10.837 11.519 3.807 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -13.319 11.524 3.996 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -10.885 8.948 6.424 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -15.243 11.131 5.510 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -12.811 8.557 7.939 1.00 0.00 H new ATOM 0 HZ PHE A 33 -14.990 9.650 7.480 1.00 0.00 H new ATOM 518 N PRO A 34 -10.793 10.904 1.082 1.00 0.00 N ATOM 519 CA PRO A 34 -10.227 11.550 -0.114 1.00 0.00 C ATOM 520 C PRO A 34 -9.325 12.721 0.292 1.00 0.00 C ATOM 521 O PRO A 34 -9.732 13.866 0.279 1.00 0.00 O ATOM 522 CB PRO A 34 -11.460 12.048 -0.873 1.00 0.00 C ATOM 523 CG PRO A 34 -12.598 12.164 0.172 1.00 0.00 C ATOM 524 CD PRO A 34 -12.200 11.265 1.356 1.00 0.00 C ATOM 0 HA PRO A 34 -9.608 10.881 -0.712 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -11.264 13.012 -1.343 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -11.732 11.355 -1.669 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -12.724 13.197 0.495 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -13.549 11.845 -0.254 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -12.298 11.791 2.306 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -12.834 10.380 1.415 1.00 0.00 H new ATOM 532 N GLY A 35 -8.104 12.441 0.652 1.00 0.00 N ATOM 533 CA GLY A 35 -7.175 13.534 1.059 1.00 0.00 C ATOM 534 C GLY A 35 -6.086 12.961 1.966 1.00 0.00 C ATOM 535 O GLY A 35 -4.943 13.373 1.919 1.00 0.00 O ATOM 0 H GLY A 35 -7.708 11.502 0.682 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.726 13.992 0.178 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.724 14.318 1.581 1.00 0.00 H new ATOM 539 N SER A 36 -6.433 12.012 2.789 1.00 0.00 N ATOM 540 CA SER A 36 -5.418 11.408 3.700 1.00 0.00 C ATOM 541 C SER A 36 -4.309 10.760 2.866 1.00 0.00 C ATOM 542 O SER A 36 -4.550 10.235 1.797 1.00 0.00 O ATOM 543 CB SER A 36 -6.088 10.345 4.573 1.00 0.00 C ATOM 544 OG SER A 36 -6.837 10.984 5.597 1.00 0.00 O ATOM 0 H SER A 36 -7.374 11.628 2.871 1.00 0.00 H new ATOM 0 HA SER A 36 -4.990 12.183 4.336 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.741 9.718 3.966 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.335 9.690 5.012 1.00 0.00 H new ATOM 0 HG SER A 36 -7.269 10.306 6.158 1.00 0.00 H new ATOM 550 N THR A 37 -3.097 10.793 3.345 1.00 0.00 N ATOM 551 CA THR A 37 -1.976 10.179 2.577 1.00 0.00 C ATOM 552 C THR A 37 -1.719 8.760 3.090 1.00 0.00 C ATOM 553 O THR A 37 -0.620 8.252 3.014 1.00 0.00 O ATOM 554 CB THR A 37 -0.711 11.024 2.760 1.00 0.00 C ATOM 555 OG1 THR A 37 -1.076 12.367 3.045 1.00 0.00 O ATOM 556 CG2 THR A 37 0.122 10.981 1.478 1.00 0.00 C ATOM 0 H THR A 37 -2.833 11.218 4.234 1.00 0.00 H new ATOM 0 HA THR A 37 -2.239 10.140 1.520 1.00 0.00 H new ATOM 0 HB THR A 37 -0.124 10.625 3.587 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.267 12.908 3.164 1.00 0.00 H new ATOM 0 HG21 THR A 37 1.022 11.582 1.608 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.403 9.950 1.261 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.464 11.380 0.650 1.00 0.00 H new ATOM 564 N TYR A 38 -2.728 8.119 3.614 1.00 0.00 N ATOM 565 CA TYR A 38 -2.543 6.731 4.128 1.00 0.00 C ATOM 566 C TYR A 38 -3.824 5.928 3.892 1.00 0.00 C ATOM 567 O TYR A 38 -4.891 6.483 3.717 1.00 0.00 O ATOM 568 CB TYR A 38 -2.241 6.781 5.630 1.00 0.00 C ATOM 569 CG TYR A 38 -0.811 6.363 5.873 1.00 0.00 C ATOM 570 CD1 TYR A 38 -0.485 5.008 5.990 1.00 0.00 C ATOM 571 CD2 TYR A 38 0.194 7.334 5.980 1.00 0.00 C ATOM 572 CE1 TYR A 38 0.841 4.620 6.216 1.00 0.00 C ATOM 573 CE2 TYR A 38 1.520 6.948 6.206 1.00 0.00 C ATOM 574 CZ TYR A 38 1.844 5.591 6.323 1.00 0.00 C ATOM 575 OH TYR A 38 3.152 5.209 6.546 1.00 0.00 O ATOM 0 H TYR A 38 -3.671 8.495 3.709 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.713 6.255 3.606 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -2.406 7.789 6.011 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.920 6.121 6.170 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -1.258 4.259 5.906 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -0.055 8.381 5.888 1.00 0.00 H new ATOM 0 HE1 TYR A 38 1.090 3.573 6.308 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.294 7.697 6.290 1.00 0.00 H new ATOM 0 HH TYR A 38 3.722 6.005 6.593 1.00 0.00 H new ATOM 585 N GLY A 39 -3.728 4.627 3.881 1.00 0.00 N ATOM 586 CA GLY A 39 -4.945 3.795 3.652 1.00 0.00 C ATOM 587 C GLY A 39 -4.664 2.347 4.059 1.00 0.00 C ATOM 588 O GLY A 39 -4.091 2.082 5.098 1.00 0.00 O ATOM 0 H GLY A 39 -2.863 4.105 4.020 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.781 4.190 4.230 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.234 3.838 2.602 1.00 0.00 H new ATOM 592 N ARG A 40 -5.068 1.405 3.248 1.00 0.00 N ATOM 593 CA ARG A 40 -4.830 -0.027 3.587 1.00 0.00 C ATOM 594 C ARG A 40 -4.649 -0.832 2.297 1.00 0.00 C ATOM 595 O ARG A 40 -5.127 -0.453 1.246 1.00 0.00 O ATOM 596 CB ARG A 40 -6.029 -0.572 4.365 1.00 0.00 C ATOM 597 CG ARG A 40 -5.565 -1.674 5.318 1.00 0.00 C ATOM 598 CD ARG A 40 -6.760 -2.193 6.122 1.00 0.00 C ATOM 599 NE ARG A 40 -6.434 -3.529 6.694 1.00 0.00 N ATOM 600 CZ ARG A 40 -7.375 -4.421 6.850 1.00 0.00 C ATOM 601 NH1 ARG A 40 -8.601 -4.040 7.089 1.00 0.00 N ATOM 602 NH2 ARG A 40 -7.089 -5.690 6.765 1.00 0.00 N ATOM 0 H ARG A 40 -5.553 1.567 2.365 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.931 -0.113 4.198 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.506 0.231 4.927 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.775 -0.965 3.674 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.111 -2.489 4.754 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.800 -1.288 5.992 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.005 -1.494 6.921 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.639 -2.265 5.481 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.475 -3.747 6.964 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.823 -3.047 7.154 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.337 -4.736 7.211 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.131 -5.985 6.577 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.823 -6.388 6.887 1.00 0.00 H new ATOM 616 N CYS A 41 -3.964 -1.941 2.369 1.00 0.00 N ATOM 617 CA CYS A 41 -3.755 -2.768 1.144 1.00 0.00 C ATOM 618 C CYS A 41 -4.411 -4.138 1.335 1.00 0.00 C ATOM 619 O CYS A 41 -4.416 -4.690 2.416 1.00 0.00 O ATOM 620 CB CYS A 41 -2.254 -2.951 0.904 1.00 0.00 C ATOM 621 SG CYS A 41 -1.976 -3.458 -0.812 1.00 0.00 S ATOM 0 H CYS A 41 -3.541 -2.310 3.220 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.203 -2.267 0.286 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.726 -2.020 1.110 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.854 -3.702 1.586 1.00 0.00 H new ATOM 626 N GLN A 42 -4.968 -4.691 0.291 1.00 0.00 N ATOM 627 CA GLN A 42 -5.624 -6.025 0.415 1.00 0.00 C ATOM 628 C GLN A 42 -5.366 -6.845 -0.850 1.00 0.00 C ATOM 629 O GLN A 42 -4.738 -6.388 -1.784 1.00 0.00 O ATOM 630 CB GLN A 42 -7.133 -5.837 0.598 1.00 0.00 C ATOM 631 CG GLN A 42 -7.399 -5.075 1.898 1.00 0.00 C ATOM 632 CD GLN A 42 -8.900 -4.811 2.037 1.00 0.00 C ATOM 633 OE1 GLN A 42 -9.525 -4.299 1.130 1.00 0.00 O ATOM 634 NE2 GLN A 42 -9.508 -5.142 3.144 1.00 0.00 N ATOM 0 H GLN A 42 -4.997 -4.277 -0.641 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.213 -6.550 1.278 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.547 -5.289 -0.248 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.630 -6.807 0.624 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -7.040 -5.652 2.750 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -6.852 -4.132 1.898 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -8.983 -5.572 3.905 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -10.508 -4.971 3.247 1.00 0.00 H new ATOM 643 N ARG A 43 -5.848 -8.058 -0.887 1.00 0.00 N ATOM 644 CA ARG A 43 -5.635 -8.915 -2.089 1.00 0.00 C ATOM 645 C ARG A 43 -6.779 -8.696 -3.082 1.00 0.00 C ATOM 646 O ARG A 43 -7.259 -9.623 -3.704 1.00 0.00 O ATOM 647 CB ARG A 43 -5.601 -10.385 -1.665 1.00 0.00 C ATOM 648 CG ARG A 43 -4.450 -11.098 -2.378 1.00 0.00 C ATOM 649 CD ARG A 43 -4.753 -11.186 -3.876 1.00 0.00 C ATOM 650 NE ARG A 43 -4.177 -12.446 -4.424 1.00 0.00 N ATOM 651 CZ ARG A 43 -3.556 -12.434 -5.570 1.00 0.00 C ATOM 652 NH1 ARG A 43 -4.179 -12.034 -6.646 1.00 0.00 N ATOM 653 NH2 ARG A 43 -2.314 -12.824 -5.645 1.00 0.00 N ATOM 0 H ARG A 43 -6.382 -8.494 -0.135 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.689 -8.650 -2.562 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.475 -10.460 -0.585 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -6.548 -10.867 -1.910 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.517 -10.557 -2.216 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.315 -12.097 -1.964 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.830 -11.163 -4.042 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.332 -10.325 -4.395 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.269 -13.318 -3.903 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.151 -11.731 -6.589 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.693 -12.025 -7.543 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.827 -13.139 -4.806 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.830 -12.814 -6.543 1.00 0.00 H new ATOM 667 N TYR A 44 -7.220 -7.477 -3.239 1.00 0.00 N ATOM 668 CA TYR A 44 -8.331 -7.204 -4.195 1.00 0.00 C ATOM 669 C TYR A 44 -7.752 -6.711 -5.522 1.00 0.00 C ATOM 670 O TYR A 44 -6.547 -6.787 -5.686 1.00 0.00 O ATOM 671 CB TYR A 44 -9.254 -6.133 -3.610 1.00 0.00 C ATOM 672 CG TYR A 44 -10.677 -6.641 -3.603 1.00 0.00 C ATOM 673 CD1 TYR A 44 -11.444 -6.598 -4.776 1.00 0.00 C ATOM 674 CD2 TYR A 44 -11.229 -7.152 -2.425 1.00 0.00 C ATOM 675 CE1 TYR A 44 -12.762 -7.068 -4.767 1.00 0.00 C ATOM 676 CE2 TYR A 44 -12.550 -7.622 -2.415 1.00 0.00 C ATOM 677 CZ TYR A 44 -13.316 -7.581 -3.586 1.00 0.00 C ATOM 678 OH TYR A 44 -14.616 -8.043 -3.577 1.00 0.00 O ATOM 679 OXT TYR A 44 -8.527 -6.267 -6.354 1.00 0.00 O ATOM 0 H TYR A 44 -6.859 -6.659 -2.747 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.899 -8.119 -4.365 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -8.941 -5.883 -2.596 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -9.186 -5.218 -4.199 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -11.018 -6.202 -5.686 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -10.638 -7.185 -1.522 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -13.353 -7.035 -5.671 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -12.976 -8.016 -1.504 1.00 0.00 H new ATOM 0 HH TYR A 44 -14.842 -8.365 -2.680 1.00 0.00 H new