USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 251 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.121 K(o=-0.12,f=-3.9!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.0588 X(o=0.059,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.0521 K(o=-0.052,f=-1.7!) USER MOD Single : A 12 ASN : amide:sc= -0.301 K(o=-0.3,f=-2.2!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.209 X(o=-0.21,f=-0.013) USER MOD Single : A 24 GLN : amide:sc=-0.00314 X(o=-0.0031,f=-0.075) USER MOD Single : A 28 MET CE :methyl -116:sc= -2.17! (180deg=-7.5!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.155 18.093 -3.141 1.00 0.00 N ATOM 2 CA ASP A 1 -10.805 16.796 -2.996 1.00 0.00 C ATOM 3 C ASP A 1 -9.993 15.700 -3.680 1.00 0.00 C ATOM 4 O ASP A 1 -10.266 15.331 -4.821 1.00 0.00 O ATOM 5 CB ASP A 1 -12.217 16.841 -3.584 1.00 0.00 C ATOM 6 CG ASP A 1 -13.225 17.436 -2.620 1.00 0.00 C ATOM 7 OD1 ASP A 1 -13.496 16.803 -1.577 1.00 0.00 O ATOM 8 OD2 ASP A 1 -13.746 18.533 -2.909 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.726 18.822 -2.668 1.00 0.00 H new ATOM 0 H2 ASP A 1 -9.210 18.058 -2.708 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.065 18.325 -4.151 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.868 16.567 -1.932 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.207 17.427 -4.503 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.528 15.832 -3.854 1.00 0.00 H new ATOM 13 N VAL A 2 -8.994 15.183 -2.972 1.00 0.00 N ATOM 14 CA VAL A 2 -8.142 14.131 -3.509 1.00 0.00 C ATOM 15 C VAL A 2 -8.912 12.822 -3.650 1.00 0.00 C ATOM 16 O VAL A 2 -9.517 12.339 -2.693 1.00 0.00 O ATOM 17 CB VAL A 2 -6.909 13.896 -2.614 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.960 12.899 -3.262 1.00 0.00 C ATOM 19 CG2 VAL A 2 -6.198 15.210 -2.327 1.00 0.00 C ATOM 0 H VAL A 2 -8.755 15.476 -2.025 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.809 14.462 -4.493 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.247 13.478 -1.666 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.096 12.746 -2.615 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.475 11.950 -3.410 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.628 13.286 -4.226 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.330 15.024 -1.694 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.873 15.660 -3.265 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.881 15.889 -1.816 1.00 0.00 H new ATOM 29 N ASN A 3 -8.885 12.253 -4.851 1.00 0.00 N ATOM 30 CA ASN A 3 -9.581 10.999 -5.118 1.00 0.00 C ATOM 31 C ASN A 3 -8.624 9.814 -5.024 1.00 0.00 C ATOM 32 O ASN A 3 -8.660 8.906 -5.856 1.00 0.00 O ATOM 33 CB ASN A 3 -10.230 11.039 -6.504 1.00 0.00 C ATOM 34 CG ASN A 3 -9.257 11.464 -7.585 1.00 0.00 C ATOM 35 OD1 ASN A 3 -8.043 11.454 -7.384 1.00 0.00 O ATOM 36 ND2 ASN A 3 -9.787 11.841 -8.743 1.00 0.00 N ATOM 0 H ASN A 3 -8.389 12.640 -5.654 1.00 0.00 H new ATOM 0 HA ASN A 3 -10.358 10.874 -4.364 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -10.628 10.053 -6.744 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -11.074 11.728 -6.487 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -9.182 12.137 -9.509 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -10.799 11.834 -8.867 1.00 0.00 H new ATOM 43 N GLU A 4 -7.769 9.830 -4.007 1.00 0.00 N ATOM 44 CA GLU A 4 -6.802 8.757 -3.806 1.00 0.00 C ATOM 45 C GLU A 4 -7.297 7.767 -2.755 1.00 0.00 C ATOM 46 O GLU A 4 -7.098 6.559 -2.884 1.00 0.00 O ATOM 47 CB GLU A 4 -5.451 9.334 -3.381 1.00 0.00 C ATOM 48 CG GLU A 4 -4.264 8.496 -3.829 1.00 0.00 C ATOM 49 CD GLU A 4 -4.067 8.522 -5.332 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.727 7.725 -6.032 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.252 9.339 -5.809 1.00 0.00 O ATOM 0 H GLU A 4 -7.726 10.573 -3.310 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.683 8.227 -4.751 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.350 10.340 -3.789 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.430 9.427 -2.295 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.361 8.862 -3.341 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.407 7.466 -3.503 1.00 0.00 H new ATOM 58 N CYS A 5 -7.943 8.288 -1.717 1.00 0.00 N ATOM 59 CA CYS A 5 -8.467 7.449 -0.645 1.00 0.00 C ATOM 60 C CYS A 5 -9.968 7.228 -0.805 1.00 0.00 C ATOM 61 O CYS A 5 -10.681 7.013 0.175 1.00 0.00 O ATOM 62 CB CYS A 5 -8.177 8.085 0.716 1.00 0.00 C ATOM 63 SG CYS A 5 -6.404 8.324 1.062 1.00 0.00 S ATOM 0 H CYS A 5 -8.116 9.286 -1.595 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.969 6.481 -0.702 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -8.680 9.051 0.769 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -8.608 7.458 1.497 1.00 0.00 H new ATOM 68 N ILE A 6 -10.443 7.283 -2.046 1.00 0.00 N ATOM 69 CA ILE A 6 -11.859 7.089 -2.331 1.00 0.00 C ATOM 70 C ILE A 6 -12.104 5.749 -3.020 1.00 0.00 C ATOM 71 O ILE A 6 -13.137 5.112 -2.811 1.00 0.00 O ATOM 72 CB ILE A 6 -12.415 8.223 -3.214 1.00 0.00 C ATOM 73 CG1 ILE A 6 -13.932 8.094 -3.357 1.00 0.00 C ATOM 74 CG2 ILE A 6 -11.746 8.216 -4.583 1.00 0.00 C ATOM 75 CD1 ILE A 6 -14.701 8.681 -2.193 1.00 0.00 C ATOM 0 H ILE A 6 -9.867 7.460 -2.869 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.379 7.099 -1.373 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.193 9.174 -2.731 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.246 8.589 -4.276 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.191 7.040 -3.459 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.153 9.024 -5.191 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.672 8.357 -4.464 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.934 7.262 -5.075 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -15.770 8.554 -2.362 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -14.416 8.170 -1.274 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -14.471 9.743 -2.104 1.00 0.00 H new ATOM 87 N SER A 7 -11.148 5.329 -3.841 1.00 0.00 N ATOM 88 CA SER A 7 -11.260 4.065 -4.562 1.00 0.00 C ATOM 89 C SER A 7 -10.250 3.042 -4.047 1.00 0.00 C ATOM 90 O SER A 7 -10.386 1.844 -4.299 1.00 0.00 O ATOM 91 CB SER A 7 -11.052 4.290 -6.061 1.00 0.00 C ATOM 92 OG SER A 7 -11.913 3.464 -6.825 1.00 0.00 O ATOM 0 H SER A 7 -10.287 5.844 -4.024 1.00 0.00 H new ATOM 0 HA SER A 7 -12.262 3.672 -4.392 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.237 5.336 -6.304 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.015 4.080 -6.323 1.00 0.00 H new ATOM 0 HG SER A 7 -11.762 3.628 -7.779 1.00 0.00 H new ATOM 98 N ASN A 8 -9.236 3.517 -3.326 1.00 0.00 N ATOM 99 CA ASN A 8 -8.208 2.637 -2.782 1.00 0.00 C ATOM 100 C ASN A 8 -7.456 1.922 -3.905 1.00 0.00 C ATOM 101 O ASN A 8 -7.943 0.934 -4.455 1.00 0.00 O ATOM 102 CB ASN A 8 -8.834 1.609 -1.836 1.00 0.00 C ATOM 103 CG ASN A 8 -8.990 2.142 -0.425 1.00 0.00 C ATOM 104 OD1 ASN A 8 -9.688 3.129 -0.195 1.00 0.00 O ATOM 105 ND2 ASN A 8 -8.337 1.489 0.531 1.00 0.00 N ATOM 0 H ASN A 8 -9.106 4.505 -3.106 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.499 3.248 -2.224 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.810 1.313 -2.220 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.214 0.713 -1.816 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.404 1.802 1.499 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.769 0.675 0.296 1.00 0.00 H new ATOM 112 N PRO A 9 -6.256 2.414 -4.264 1.00 0.00 N ATOM 113 CA PRO A 9 -5.444 1.814 -5.330 1.00 0.00 C ATOM 114 C PRO A 9 -4.896 0.440 -4.952 1.00 0.00 C ATOM 115 O PRO A 9 -4.347 -0.267 -5.797 1.00 0.00 O ATOM 116 CB PRO A 9 -4.300 2.813 -5.515 1.00 0.00 C ATOM 117 CG PRO A 9 -4.196 3.516 -4.208 1.00 0.00 C ATOM 118 CD PRO A 9 -5.596 3.590 -3.665 1.00 0.00 C ATOM 0 HA PRO A 9 -6.030 1.643 -6.233 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.369 2.306 -5.767 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.512 3.512 -6.324 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.541 2.975 -3.525 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.773 4.513 -4.334 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.608 3.546 -2.576 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.090 4.518 -3.952 1.00 0.00 H new ATOM 126 N CYS A 10 -5.047 0.063 -3.684 1.00 0.00 N ATOM 127 CA CYS A 10 -4.564 -1.232 -3.210 1.00 0.00 C ATOM 128 C CYS A 10 -5.019 -2.354 -4.140 1.00 0.00 C ATOM 129 O CYS A 10 -5.833 -2.136 -5.037 1.00 0.00 O ATOM 130 CB CYS A 10 -5.059 -1.500 -1.786 1.00 0.00 C ATOM 131 SG CYS A 10 -4.752 -0.137 -0.612 1.00 0.00 S ATOM 0 H CYS A 10 -5.498 0.633 -2.969 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.474 -1.205 -3.206 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.130 -1.701 -1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.576 -2.402 -1.410 1.00 0.00 H new ATOM 136 N GLN A 11 -4.487 -3.553 -3.927 1.00 0.00 N ATOM 137 CA GLN A 11 -4.840 -4.700 -4.756 1.00 0.00 C ATOM 138 C GLN A 11 -5.825 -5.620 -4.040 1.00 0.00 C ATOM 139 O GLN A 11 -6.835 -6.029 -4.612 1.00 0.00 O ATOM 140 CB GLN A 11 -3.582 -5.480 -5.149 1.00 0.00 C ATOM 141 CG GLN A 11 -3.336 -5.515 -6.648 1.00 0.00 C ATOM 142 CD GLN A 11 -4.174 -6.563 -7.352 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.639 -7.521 -6.735 1.00 0.00 O ATOM 144 NE2 GLN A 11 -4.373 -6.387 -8.654 1.00 0.00 N ATOM 0 H GLN A 11 -3.812 -3.756 -3.190 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.323 -4.324 -5.658 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.718 -5.033 -4.657 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.667 -6.502 -4.778 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.556 -4.535 -7.071 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.281 -5.714 -6.835 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.969 -5.579 -9.127 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.930 -7.060 -9.180 1.00 0.00 H new ATOM 153 N ASN A 12 -5.522 -5.946 -2.790 1.00 0.00 N ATOM 154 CA ASN A 12 -6.381 -6.823 -2.003 1.00 0.00 C ATOM 155 C ASN A 12 -7.431 -6.018 -1.233 1.00 0.00 C ATOM 156 O ASN A 12 -8.514 -5.746 -1.752 1.00 0.00 O ATOM 157 CB ASN A 12 -5.538 -7.671 -1.044 1.00 0.00 C ATOM 158 CG ASN A 12 -5.230 -9.043 -1.609 1.00 0.00 C ATOM 159 OD1 ASN A 12 -5.954 -9.553 -2.464 1.00 0.00 O ATOM 160 ND2 ASN A 12 -4.150 -9.652 -1.130 1.00 0.00 N ATOM 0 H ASN A 12 -4.690 -5.618 -2.300 1.00 0.00 H new ATOM 0 HA ASN A 12 -6.907 -7.489 -2.687 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.604 -7.151 -0.828 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -6.068 -7.781 -0.098 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.894 -10.579 -1.471 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.578 -9.193 -0.422 1.00 0.00 H new ATOM 167 N ASP A 13 -7.112 -5.640 0.004 1.00 0.00 N ATOM 168 CA ASP A 13 -8.037 -4.870 0.827 1.00 0.00 C ATOM 169 C ASP A 13 -7.281 -3.972 1.799 1.00 0.00 C ATOM 170 O ASP A 13 -7.708 -3.772 2.937 1.00 0.00 O ATOM 171 CB ASP A 13 -8.968 -5.808 1.598 1.00 0.00 C ATOM 172 CG ASP A 13 -10.056 -5.060 2.343 1.00 0.00 C ATOM 173 OD1 ASP A 13 -10.624 -4.109 1.765 1.00 0.00 O ATOM 174 OD2 ASP A 13 -10.341 -5.426 3.502 1.00 0.00 O ATOM 0 H ASP A 13 -6.223 -5.855 0.455 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.633 -4.239 0.168 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.426 -6.512 0.904 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.383 -6.394 2.307 1.00 0.00 H new ATOM 179 N ALA A 14 -6.154 -3.435 1.347 1.00 0.00 N ATOM 180 CA ALA A 14 -5.338 -2.560 2.181 1.00 0.00 C ATOM 181 C ALA A 14 -6.004 -1.202 2.373 1.00 0.00 C ATOM 182 O ALA A 14 -7.020 -0.902 1.747 1.00 0.00 O ATOM 183 CB ALA A 14 -3.954 -2.391 1.571 1.00 0.00 C ATOM 0 H ALA A 14 -5.784 -3.590 0.409 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.237 -3.025 3.162 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.355 -1.736 2.203 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.469 -3.364 1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.045 -1.952 0.577 1.00 0.00 H new ATOM 189 N THR A 15 -5.423 -0.384 3.245 1.00 0.00 N ATOM 190 CA THR A 15 -5.958 0.944 3.523 1.00 0.00 C ATOM 191 C THR A 15 -5.233 2.005 2.701 1.00 0.00 C ATOM 192 O THR A 15 -4.310 1.698 1.947 1.00 0.00 O ATOM 193 CB THR A 15 -5.836 1.264 5.013 1.00 0.00 C ATOM 194 OG1 THR A 15 -5.842 0.076 5.784 1.00 0.00 O ATOM 195 CG2 THR A 15 -6.948 2.151 5.528 1.00 0.00 C ATOM 0 H THR A 15 -4.581 -0.618 3.771 1.00 0.00 H new ATOM 0 HA THR A 15 -7.011 0.951 3.243 1.00 0.00 H new ATOM 0 HB THR A 15 -4.891 1.797 5.117 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.761 0.302 6.734 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.801 2.339 6.592 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.938 3.098 4.988 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.908 1.657 5.376 1.00 0.00 H new ATOM 203 N CYS A 16 -5.658 3.256 2.852 1.00 0.00 N ATOM 204 CA CYS A 16 -5.050 4.364 2.124 1.00 0.00 C ATOM 205 C CYS A 16 -3.988 5.056 2.973 1.00 0.00 C ATOM 206 O CYS A 16 -4.023 4.996 4.201 1.00 0.00 O ATOM 207 CB CYS A 16 -6.119 5.372 1.702 1.00 0.00 C ATOM 208 SG CYS A 16 -5.554 6.581 0.463 1.00 0.00 S ATOM 0 H CYS A 16 -6.421 3.527 3.472 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.570 3.960 1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.976 4.830 1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.466 5.908 2.585 1.00 0.00 H new ATOM 213 N LEU A 17 -3.045 5.715 2.307 1.00 0.00 N ATOM 214 CA LEU A 17 -1.972 6.420 2.998 1.00 0.00 C ATOM 215 C LEU A 17 -1.228 7.350 2.042 1.00 0.00 C ATOM 216 O LEU A 17 -0.151 7.016 1.549 1.00 0.00 O ATOM 217 CB LEU A 17 -0.995 5.422 3.621 1.00 0.00 C ATOM 218 CG LEU A 17 -0.393 5.855 4.961 1.00 0.00 C ATOM 219 CD1 LEU A 17 -1.170 5.248 6.117 1.00 0.00 C ATOM 220 CD2 LEU A 17 1.076 5.461 5.037 1.00 0.00 C ATOM 0 H LEU A 17 -3.002 5.775 1.290 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.418 7.022 3.789 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.510 4.472 3.762 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.183 5.243 2.916 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.462 6.940 5.035 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.727 5.567 7.060 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.207 5.580 6.072 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.134 4.161 6.049 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.488 5.776 5.996 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.168 4.379 4.941 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.625 5.945 4.229 1.00 0.00 H new ATOM 232 N ASP A 18 -1.813 8.516 1.785 1.00 0.00 N ATOM 233 CA ASP A 18 -1.206 9.494 0.888 1.00 0.00 C ATOM 234 C ASP A 18 -0.833 10.766 1.642 1.00 0.00 C ATOM 235 O ASP A 18 -1.374 11.048 2.710 1.00 0.00 O ATOM 236 CB ASP A 18 -2.162 9.828 -0.258 1.00 0.00 C ATOM 237 CG ASP A 18 -1.463 10.525 -1.409 1.00 0.00 C ATOM 238 OD1 ASP A 18 -0.728 9.846 -2.156 1.00 0.00 O ATOM 239 OD2 ASP A 18 -1.651 11.751 -1.562 1.00 0.00 O ATOM 0 H ASP A 18 -2.705 8.806 2.185 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.296 9.057 0.477 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.626 8.910 -0.620 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.964 10.464 0.115 1.00 0.00 H new ATOM 244 N GLN A 19 0.095 11.533 1.076 1.00 0.00 N ATOM 245 CA GLN A 19 0.540 12.776 1.694 1.00 0.00 C ATOM 246 C GLN A 19 0.847 13.832 0.635 1.00 0.00 C ATOM 247 O GLN A 19 0.016 14.692 0.346 1.00 0.00 O ATOM 248 CB GLN A 19 1.775 12.524 2.563 1.00 0.00 C ATOM 249 CG GLN A 19 1.450 11.950 3.932 1.00 0.00 C ATOM 250 CD GLN A 19 1.366 13.016 5.006 1.00 0.00 C ATOM 251 OE1 GLN A 19 0.343 13.163 5.674 1.00 0.00 O ATOM 252 NE2 GLN A 19 2.447 13.769 5.177 1.00 0.00 N ATOM 0 H GLN A 19 0.552 11.315 0.191 1.00 0.00 H new ATOM 0 HA GLN A 19 -0.266 13.150 2.325 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.443 11.839 2.040 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.316 13.461 2.691 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.502 11.415 3.882 1.00 0.00 H new ATOM 0 HG3 GLN A 19 2.213 11.222 4.207 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.274 13.613 4.601 1.00 0.00 H new ATOM 0 HE22 GLN A 19 2.450 14.504 5.885 1.00 0.00 H new ATOM 261 N ILE A 20 2.043 13.759 0.056 1.00 0.00 N ATOM 262 CA ILE A 20 2.455 14.709 -0.972 1.00 0.00 C ATOM 263 C ILE A 20 3.366 14.043 -1.998 1.00 0.00 C ATOM 264 O ILE A 20 4.591 14.139 -1.911 1.00 0.00 O ATOM 265 CB ILE A 20 3.187 15.921 -0.361 1.00 0.00 C ATOM 266 CG1 ILE A 20 2.350 16.542 0.759 1.00 0.00 C ATOM 267 CG2 ILE A 20 3.492 16.955 -1.436 1.00 0.00 C ATOM 268 CD1 ILE A 20 2.521 15.855 2.095 1.00 0.00 C ATOM 0 H ILE A 20 2.743 13.052 0.282 1.00 0.00 H new ATOM 0 HA ILE A 20 1.547 15.056 -1.464 1.00 0.00 H new ATOM 0 HB ILE A 20 4.130 15.578 0.064 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.620 17.593 0.863 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.298 16.510 0.475 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.009 17.804 -0.988 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.125 16.508 -2.202 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.561 17.295 -1.889 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.898 16.349 2.841 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.223 14.810 2.008 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.566 15.910 2.401 1.00 0.00 H new ATOM 280 N GLY A 21 2.761 13.369 -2.971 1.00 0.00 N ATOM 281 CA GLY A 21 3.535 12.697 -4.000 1.00 0.00 C ATOM 282 C GLY A 21 3.739 11.225 -3.702 1.00 0.00 C ATOM 283 O GLY A 21 3.754 10.398 -4.613 1.00 0.00 O ATOM 0 H GLY A 21 1.750 13.276 -3.066 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.029 12.804 -4.959 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.506 13.183 -4.096 1.00 0.00 H new ATOM 287 N GLU A 22 3.898 10.898 -2.424 1.00 0.00 N ATOM 288 CA GLU A 22 4.103 9.515 -2.009 1.00 0.00 C ATOM 289 C GLU A 22 2.776 8.853 -1.653 1.00 0.00 C ATOM 290 O GLU A 22 1.800 9.529 -1.329 1.00 0.00 O ATOM 291 CB GLU A 22 5.052 9.456 -0.810 1.00 0.00 C ATOM 292 CG GLU A 22 5.485 8.045 -0.449 1.00 0.00 C ATOM 293 CD GLU A 22 6.344 8.001 0.800 1.00 0.00 C ATOM 294 OE1 GLU A 22 7.553 8.297 0.698 1.00 0.00 O ATOM 295 OE2 GLU A 22 5.808 7.672 1.879 1.00 0.00 O ATOM 0 H GLU A 22 3.889 11.571 -1.658 1.00 0.00 H new ATOM 0 HA GLU A 22 4.548 8.973 -2.843 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.937 10.055 -1.027 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.564 9.910 0.052 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.601 7.425 -0.300 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.040 7.615 -1.283 1.00 0.00 H new ATOM 302 N PHE A 23 2.747 7.525 -1.715 1.00 0.00 N ATOM 303 CA PHE A 23 1.539 6.772 -1.398 1.00 0.00 C ATOM 304 C PHE A 23 1.875 5.330 -1.032 1.00 0.00 C ATOM 305 O PHE A 23 2.793 4.734 -1.594 1.00 0.00 O ATOM 306 CB PHE A 23 0.569 6.798 -2.580 1.00 0.00 C ATOM 307 CG PHE A 23 -0.732 6.104 -2.299 1.00 0.00 C ATOM 308 CD1 PHE A 23 -0.793 4.722 -2.222 1.00 0.00 C ATOM 309 CD2 PHE A 23 -1.894 6.834 -2.109 1.00 0.00 C ATOM 310 CE1 PHE A 23 -1.988 4.081 -1.961 1.00 0.00 C ATOM 311 CE2 PHE A 23 -3.093 6.198 -1.847 1.00 0.00 C ATOM 312 CZ PHE A 23 -3.139 4.820 -1.772 1.00 0.00 C ATOM 0 H PHE A 23 3.546 6.949 -1.982 1.00 0.00 H new ATOM 0 HA PHE A 23 1.064 7.244 -0.538 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.368 7.834 -2.853 1.00 0.00 H new ATOM 0 HB3 PHE A 23 1.044 6.328 -3.441 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.105 4.139 -2.368 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.863 7.912 -2.166 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.022 3.003 -1.905 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.992 6.778 -1.701 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.074 4.321 -1.566 1.00 0.00 H new ATOM 322 N GLN A 24 1.122 4.775 -0.087 1.00 0.00 N ATOM 323 CA GLN A 24 1.338 3.402 0.354 1.00 0.00 C ATOM 324 C GLN A 24 0.032 2.766 0.823 1.00 0.00 C ATOM 325 O GLN A 24 -0.857 3.452 1.328 1.00 0.00 O ATOM 326 CB GLN A 24 2.371 3.363 1.480 1.00 0.00 C ATOM 327 CG GLN A 24 3.807 3.480 0.994 1.00 0.00 C ATOM 328 CD GLN A 24 4.727 2.464 1.641 1.00 0.00 C ATOM 329 OE1 GLN A 24 4.462 1.262 1.611 1.00 0.00 O ATOM 330 NE2 GLN A 24 5.816 2.943 2.230 1.00 0.00 N ATOM 0 H GLN A 24 0.357 5.255 0.388 1.00 0.00 H new ATOM 0 HA GLN A 24 1.713 2.830 -0.495 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.166 4.174 2.178 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.258 2.430 2.033 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.832 3.350 -0.088 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.177 4.484 1.203 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.996 3.947 2.231 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.473 2.307 2.682 1.00 0.00 H new ATOM 339 N CYS A 25 -0.072 1.452 0.658 1.00 0.00 N ATOM 340 CA CYS A 25 -1.266 0.721 1.069 1.00 0.00 C ATOM 341 C CYS A 25 -0.983 -0.126 2.305 1.00 0.00 C ATOM 342 O CYS A 25 -0.032 -0.909 2.328 1.00 0.00 O ATOM 343 CB CYS A 25 -1.761 -0.176 -0.069 1.00 0.00 C ATOM 344 SG CYS A 25 -2.959 0.622 -1.189 1.00 0.00 S ATOM 0 H CYS A 25 0.656 0.871 0.243 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.040 1.449 1.313 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.903 -0.509 -0.652 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.220 -1.067 0.360 1.00 0.00 H new ATOM 349 N ILE A 26 -1.815 0.028 3.331 1.00 0.00 N ATOM 350 CA ILE A 26 -1.652 -0.733 4.564 1.00 0.00 C ATOM 351 C ILE A 26 -2.424 -2.043 4.488 1.00 0.00 C ATOM 352 O ILE A 26 -3.634 -2.048 4.271 1.00 0.00 O ATOM 353 CB ILE A 26 -2.129 0.064 5.792 1.00 0.00 C ATOM 354 CG1 ILE A 26 -1.514 1.464 5.793 1.00 0.00 C ATOM 355 CG2 ILE A 26 -1.773 -0.678 7.071 1.00 0.00 C ATOM 356 CD1 ILE A 26 -0.001 1.460 5.813 1.00 0.00 C ATOM 0 H ILE A 26 -2.607 0.671 3.333 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.587 -0.938 4.676 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.213 0.167 5.742 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.856 2.003 4.909 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -1.879 2.012 6.662 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.116 -0.104 7.932 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.256 -1.655 7.071 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.692 -0.807 7.128 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.366 2.487 5.813 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.350 0.950 6.710 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.373 0.941 4.931 1.00 0.00 H new ATOM 368 N CYS A 27 -1.716 -3.154 4.655 1.00 0.00 N ATOM 369 CA CYS A 27 -2.337 -4.470 4.588 1.00 0.00 C ATOM 370 C CYS A 27 -1.990 -5.315 5.816 1.00 0.00 C ATOM 371 O CYS A 27 -1.633 -4.781 6.866 1.00 0.00 O ATOM 372 CB CYS A 27 -1.895 -5.182 3.307 1.00 0.00 C ATOM 373 SG CYS A 27 -3.272 -5.812 2.292 1.00 0.00 S ATOM 0 H CYS A 27 -0.713 -3.169 4.838 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.419 -4.339 4.575 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.302 -4.492 2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.244 -6.014 3.573 1.00 0.00 H new ATOM 378 N MET A 28 -2.106 -6.635 5.678 1.00 0.00 N ATOM 379 CA MET A 28 -1.817 -7.554 6.774 1.00 0.00 C ATOM 380 C MET A 28 -0.347 -7.973 6.777 1.00 0.00 C ATOM 381 O MET A 28 0.201 -8.339 5.736 1.00 0.00 O ATOM 382 CB MET A 28 -2.700 -8.800 6.659 1.00 0.00 C ATOM 383 CG MET A 28 -2.587 -9.748 7.845 1.00 0.00 C ATOM 384 SD MET A 28 -3.525 -9.196 9.283 1.00 0.00 S ATOM 385 CE MET A 28 -2.396 -9.640 10.602 1.00 0.00 C ATOM 0 H MET A 28 -2.399 -7.092 4.814 1.00 0.00 H new ATOM 0 HA MET A 28 -2.029 -7.035 7.709 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.739 -8.488 6.553 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.435 -9.339 5.749 1.00 0.00 H new ATOM 0 HG2 MET A 28 -2.938 -10.736 7.547 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.538 -9.852 8.121 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.855 -10.401 11.233 1.00 0.00 H new ATOM 0 HE2 MET A 28 -1.473 -10.032 10.174 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.172 -8.758 11.202 1.00 0.00 H new ATOM 395 N PRO A 29 0.310 -7.932 7.956 1.00 0.00 N ATOM 396 CA PRO A 29 1.712 -8.314 8.116 1.00 0.00 C ATOM 397 C PRO A 29 2.153 -9.393 7.129 1.00 0.00 C ATOM 398 O PRO A 29 1.655 -10.518 7.158 1.00 0.00 O ATOM 399 CB PRO A 29 1.728 -8.854 9.544 1.00 0.00 C ATOM 400 CG PRO A 29 0.699 -8.051 10.274 1.00 0.00 C ATOM 401 CD PRO A 29 -0.267 -7.510 9.243 1.00 0.00 C ATOM 0 HA PRO A 29 2.396 -7.486 7.930 1.00 0.00 H new ATOM 0 HB2 PRO A 29 1.488 -9.917 9.567 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.712 -8.740 9.998 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.176 -8.670 11.003 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.168 -7.236 10.825 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.269 -7.916 9.383 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.351 -6.425 9.306 1.00 0.00 H new ATOM 409 N GLY A 30 3.081 -9.034 6.249 1.00 0.00 N ATOM 410 CA GLY A 30 3.565 -9.975 5.255 1.00 0.00 C ATOM 411 C GLY A 30 3.171 -9.574 3.846 1.00 0.00 C ATOM 412 O GLY A 30 3.720 -10.086 2.870 1.00 0.00 O ATOM 0 H GLY A 30 3.507 -8.108 6.206 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.651 -10.044 5.321 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.169 -10.967 5.473 1.00 0.00 H new ATOM 416 N TYR A 31 2.216 -8.652 3.740 1.00 0.00 N ATOM 417 CA TYR A 31 1.747 -8.175 2.445 1.00 0.00 C ATOM 418 C TYR A 31 2.568 -6.974 1.987 1.00 0.00 C ATOM 419 O TYR A 31 2.110 -5.833 2.058 1.00 0.00 O ATOM 420 CB TYR A 31 0.269 -7.791 2.529 1.00 0.00 C ATOM 421 CG TYR A 31 -0.678 -8.967 2.439 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.717 -9.766 1.306 1.00 0.00 C ATOM 423 CD2 TYR A 31 -1.532 -9.276 3.488 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.582 -10.842 1.220 1.00 0.00 C ATOM 425 CE2 TYR A 31 -2.398 -10.349 3.412 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.419 -11.129 2.276 1.00 0.00 C ATOM 427 OH TYR A 31 -3.281 -12.198 2.195 1.00 0.00 O ATOM 0 H TYR A 31 1.752 -8.221 4.539 1.00 0.00 H new ATOM 0 HA TYR A 31 1.867 -8.979 1.718 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.093 -7.267 3.468 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.040 -7.091 1.726 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.061 -9.544 0.477 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.519 -8.667 4.380 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.601 -11.454 0.330 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.055 -10.576 4.238 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.800 -12.263 3.024 1.00 0.00 H new ATOM 437 N GLU A 32 3.784 -7.236 1.523 1.00 0.00 N ATOM 438 CA GLU A 32 4.669 -6.173 1.060 1.00 0.00 C ATOM 439 C GLU A 32 4.468 -5.906 -0.428 1.00 0.00 C ATOM 440 O GLU A 32 3.590 -6.492 -1.061 1.00 0.00 O ATOM 441 CB GLU A 32 6.128 -6.541 1.333 1.00 0.00 C ATOM 442 CG GLU A 32 6.657 -5.990 2.646 1.00 0.00 C ATOM 443 CD GLU A 32 6.464 -6.951 3.803 1.00 0.00 C ATOM 444 OE1 GLU A 32 6.609 -8.173 3.589 1.00 0.00 O ATOM 445 OE2 GLU A 32 6.165 -6.483 4.921 1.00 0.00 O ATOM 0 H GLU A 32 4.180 -8.174 1.457 1.00 0.00 H new ATOM 0 HA GLU A 32 4.422 -5.264 1.609 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.226 -7.627 1.338 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.747 -6.169 0.516 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.718 -5.764 2.540 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.152 -5.051 2.871 1.00 0.00 H new ATOM 452 N GLY A 33 5.286 -5.015 -0.979 1.00 0.00 N ATOM 453 CA GLY A 33 5.182 -4.685 -2.388 1.00 0.00 C ATOM 454 C GLY A 33 4.872 -3.220 -2.619 1.00 0.00 C ATOM 455 O GLY A 33 5.677 -2.349 -2.290 1.00 0.00 O ATOM 0 H GLY A 33 6.019 -4.516 -0.475 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.117 -4.938 -2.887 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.402 -5.295 -2.844 1.00 0.00 H new ATOM 459 N VAL A 34 3.704 -2.948 -3.192 1.00 0.00 N ATOM 460 CA VAL A 34 3.293 -1.580 -3.472 1.00 0.00 C ATOM 461 C VAL A 34 1.820 -1.362 -3.140 1.00 0.00 C ATOM 462 O VAL A 34 1.455 -0.362 -2.523 1.00 0.00 O ATOM 463 CB VAL A 34 3.533 -1.217 -4.948 1.00 0.00 C ATOM 464 CG1 VAL A 34 5.019 -1.055 -5.225 1.00 0.00 C ATOM 465 CG2 VAL A 34 2.925 -2.270 -5.862 1.00 0.00 C ATOM 0 H VAL A 34 3.027 -3.658 -3.471 1.00 0.00 H new ATOM 0 HA VAL A 34 3.901 -0.933 -2.839 1.00 0.00 H new ATOM 0 HB VAL A 34 3.044 -0.264 -5.152 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.168 -0.798 -6.274 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.422 -0.261 -4.597 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.534 -1.990 -5.003 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.104 -1.997 -6.902 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.383 -3.238 -5.657 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.852 -2.331 -5.683 1.00 0.00 H new ATOM 475 N TYR A 35 0.976 -2.302 -3.556 1.00 0.00 N ATOM 476 CA TYR A 35 -0.456 -2.206 -3.304 1.00 0.00 C ATOM 477 C TYR A 35 -0.987 -3.478 -2.647 1.00 0.00 C ATOM 478 O TYR A 35 -2.135 -3.865 -2.863 1.00 0.00 O ATOM 479 CB TYR A 35 -1.209 -1.944 -4.612 1.00 0.00 C ATOM 480 CG TYR A 35 -1.063 -0.528 -5.126 1.00 0.00 C ATOM 481 CD1 TYR A 35 -1.103 0.557 -4.258 1.00 0.00 C ATOM 482 CD2 TYR A 35 -0.888 -0.277 -6.481 1.00 0.00 C ATOM 483 CE1 TYR A 35 -0.973 1.850 -4.726 1.00 0.00 C ATOM 484 CE2 TYR A 35 -0.757 1.014 -6.957 1.00 0.00 C ATOM 485 CZ TYR A 35 -0.801 2.073 -6.076 1.00 0.00 C ATOM 486 OH TYR A 35 -0.671 3.360 -6.546 1.00 0.00 O ATOM 0 H TYR A 35 1.260 -3.137 -4.068 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.620 -1.373 -2.621 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.849 -2.636 -5.373 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.267 -2.159 -4.461 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.238 0.386 -3.200 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.854 -1.104 -7.174 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.006 2.682 -4.038 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.621 1.192 -8.014 1.00 0.00 H new ATOM 0 HH TYR A 35 -0.556 3.343 -7.519 1.00 0.00 H new ATOM 496 N CYS A 36 -0.147 -4.122 -1.844 1.00 0.00 N ATOM 497 CA CYS A 36 -0.537 -5.348 -1.155 1.00 0.00 C ATOM 498 C CYS A 36 -0.938 -6.429 -2.154 1.00 0.00 C ATOM 499 O CYS A 36 -2.117 -6.592 -2.466 1.00 0.00 O ATOM 500 CB CYS A 36 -1.696 -5.068 -0.194 1.00 0.00 C ATOM 501 SG CYS A 36 -2.351 -6.551 0.641 1.00 0.00 S ATOM 0 H CYS A 36 0.807 -3.816 -1.654 1.00 0.00 H new ATOM 0 HA CYS A 36 0.321 -5.706 -0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.363 -4.357 0.562 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.504 -4.590 -0.747 1.00 0.00 H new ATOM 506 N GLU A 37 0.049 -7.167 -2.652 1.00 0.00 N ATOM 507 CA GLU A 37 -0.208 -8.234 -3.613 1.00 0.00 C ATOM 508 C GLU A 37 1.070 -9.000 -3.939 1.00 0.00 C ATOM 509 O GLU A 37 1.259 -9.458 -5.066 1.00 0.00 O ATOM 510 CB GLU A 37 -0.809 -7.656 -4.896 1.00 0.00 C ATOM 511 CG GLU A 37 -0.104 -6.401 -5.387 1.00 0.00 C ATOM 512 CD GLU A 37 0.584 -6.603 -6.723 1.00 0.00 C ATOM 513 OE1 GLU A 37 1.347 -7.584 -6.857 1.00 0.00 O ATOM 514 OE2 GLU A 37 0.362 -5.780 -7.636 1.00 0.00 O ATOM 0 H GLU A 37 1.032 -7.046 -2.407 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.918 -8.928 -3.163 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -0.771 -8.414 -5.679 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.861 -7.428 -4.724 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.829 -5.592 -5.475 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.633 -6.089 -4.647 1.00 0.00 H new ATOM 521 N ILE A 38 1.944 -9.139 -2.948 1.00 0.00 N ATOM 522 CA ILE A 38 3.203 -9.852 -3.134 1.00 0.00 C ATOM 523 C ILE A 38 3.345 -10.978 -2.111 1.00 0.00 C ATOM 524 O ILE A 38 2.582 -11.057 -1.149 1.00 0.00 O ATOM 525 CB ILE A 38 4.414 -8.898 -3.024 1.00 0.00 C ATOM 526 CG1 ILE A 38 4.429 -7.923 -4.204 1.00 0.00 C ATOM 527 CG2 ILE A 38 5.720 -9.680 -2.969 1.00 0.00 C ATOM 528 CD1 ILE A 38 3.247 -6.981 -4.228 1.00 0.00 C ATOM 0 H ILE A 38 1.804 -8.768 -2.008 1.00 0.00 H new ATOM 0 HA ILE A 38 3.187 -10.278 -4.137 1.00 0.00 H new ATOM 0 HB ILE A 38 4.318 -8.331 -2.098 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.348 -7.338 -4.169 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.448 -8.492 -5.134 1.00 0.00 H new ATOM 0 HG21 ILE A 38 6.557 -8.986 -2.892 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.713 -10.339 -2.100 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.826 -10.276 -3.875 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.326 -6.320 -5.091 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.324 -7.557 -4.295 1.00 0.00 H new ATOM 0 HD13 ILE A 38 3.238 -6.385 -3.315 1.00 0.00 H new TER 540 ILE A 38