USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 318 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 SER OG : rot 180:sc= -2.69! USER MOD Set 1.2: A 32 GLN : amide:sc= -2.89 K(o=-5.6,f=-13!) USER MOD Set 2.1: A 27 GLN : amide:sc= 0.935 X(o=-1.7,f=-2.2) USER MOD Set 2.2: A 28 GLN : amide:sc= -2.67! C(o=-1.7!,f=-2.2!) USER MOD Set 3.1: A 11 ASN : amide:sc= 0.306 K(o=1.5,f=-11!) USER MOD Set 3.2: A 19 LYS NZ :NH3+ -132:sc= 1.22 (180deg=0) USER MOD Single : A 1 CYS N :NH3+ -141:sc= 0.328 (180deg=-1.9!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 10 LYS NZ :NH3+ -152:sc= -0.0737 (180deg=-0.404) USER MOD Single : A 18 MET CE :methyl -112:sc= -0.47 (180deg=-2.27) USER MOD Single : A 22 TYR OH : rot 146:sc= -0.692 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.717 X(o=-0.72,f=-0.33) USER MOD Single : A 33 THR OG1 : rot -64:sc= 0.879 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.327 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.392 USER MOD Single : A 40 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00455) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.464 -1.771 -0.069 1.00 0.00 N ATOM 2 CA CYS A 1 2.692 -1.517 -1.517 1.00 0.00 C ATOM 3 C CYS A 1 1.363 -1.595 -2.290 1.00 0.00 C ATOM 4 O CYS A 1 0.666 -2.590 -2.209 1.00 0.00 O ATOM 5 CB CYS A 1 3.670 -2.571 -2.131 1.00 0.00 C ATOM 6 SG CYS A 1 5.381 -2.056 -2.415 1.00 0.00 S ATOM 0 H1 CYS A 1 3.067 -1.137 0.494 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.465 -1.594 0.161 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.700 -2.760 0.151 1.00 0.00 H new ATOM 0 HA CYS A 1 3.127 -0.521 -1.604 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.685 -3.440 -1.473 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.255 -2.900 -3.084 1.00 0.00 H new ATOM 13 N ALA A 2 1.062 -0.554 -3.024 1.00 0.00 N ATOM 14 CA ALA A 2 -0.192 -0.485 -3.835 1.00 0.00 C ATOM 15 C ALA A 2 0.303 -0.401 -5.285 1.00 0.00 C ATOM 16 O ALA A 2 1.477 -0.594 -5.537 1.00 0.00 O ATOM 17 CB ALA A 2 -1.014 0.780 -3.477 1.00 0.00 C ATOM 0 H ALA A 2 1.651 0.275 -3.097 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.846 -1.339 -3.657 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.921 0.807 -4.080 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.281 0.753 -2.421 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.418 1.670 -3.678 1.00 0.00 H new ATOM 23 N LYS A 3 -0.559 -0.113 -6.222 1.00 0.00 N ATOM 24 CA LYS A 3 -0.124 -0.031 -7.646 1.00 0.00 C ATOM 25 C LYS A 3 -0.975 1.020 -8.350 1.00 0.00 C ATOM 26 O LYS A 3 -2.169 1.113 -8.118 1.00 0.00 O ATOM 27 CB LYS A 3 -0.307 -1.429 -8.315 1.00 0.00 C ATOM 28 CG LYS A 3 0.151 -1.432 -9.821 1.00 0.00 C ATOM 29 CD LYS A 3 1.336 -2.415 -10.090 1.00 0.00 C ATOM 30 CE LYS A 3 0.909 -3.894 -9.874 1.00 0.00 C ATOM 31 NZ LYS A 3 2.028 -4.832 -10.244 1.00 0.00 N ATOM 0 H LYS A 3 -1.550 0.070 -6.062 1.00 0.00 H new ATOM 0 HA LYS A 3 0.926 0.253 -7.716 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.266 -2.173 -7.761 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.355 -1.724 -8.255 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.694 -1.707 -10.453 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.449 -0.423 -10.108 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.694 -2.284 -11.111 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.167 -2.175 -9.427 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.629 -4.048 -8.832 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.028 -4.115 -10.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.722 -5.814 -10.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.277 -4.698 -11.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.859 -4.633 -9.651 1.00 0.00 H new ATOM 45 N LYS A 4 -0.294 1.759 -9.182 1.00 0.00 N ATOM 46 CA LYS A 4 -0.900 2.854 -9.997 1.00 0.00 C ATOM 47 C LYS A 4 -2.055 2.307 -10.889 1.00 0.00 C ATOM 48 O LYS A 4 -1.921 2.162 -12.090 1.00 0.00 O ATOM 49 CB LYS A 4 0.236 3.483 -10.866 1.00 0.00 C ATOM 50 CG LYS A 4 1.066 2.345 -11.553 1.00 0.00 C ATOM 51 CD LYS A 4 2.030 2.881 -12.633 1.00 0.00 C ATOM 52 CE LYS A 4 1.241 3.446 -13.836 1.00 0.00 C ATOM 53 NZ LYS A 4 2.180 3.771 -14.954 1.00 0.00 N ATOM 0 H LYS A 4 0.707 1.642 -9.337 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.336 3.613 -9.348 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.193 4.141 -11.622 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.887 4.096 -10.243 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.637 1.809 -10.795 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.384 1.625 -12.005 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.663 3.660 -12.208 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.690 2.081 -12.968 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.501 2.719 -14.171 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.695 4.341 -13.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.643 4.150 -15.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.870 4.480 -14.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.682 2.909 -15.248 1.00 0.00 H new ATOM 67 N ARG A 5 -3.152 2.007 -10.253 1.00 0.00 N ATOM 68 CA ARG A 5 -4.386 1.468 -10.910 1.00 0.00 C ATOM 69 C ARG A 5 -5.521 1.857 -9.966 1.00 0.00 C ATOM 70 O ARG A 5 -6.534 2.399 -10.352 1.00 0.00 O ATOM 71 CB ARG A 5 -4.319 -0.068 -11.025 1.00 0.00 C ATOM 72 CG ARG A 5 -5.603 -0.581 -11.746 1.00 0.00 C ATOM 73 CD ARG A 5 -5.750 -2.082 -11.504 1.00 0.00 C ATOM 74 NE ARG A 5 -4.489 -2.742 -11.962 1.00 0.00 N ATOM 75 CZ ARG A 5 -4.556 -3.754 -12.769 1.00 0.00 C ATOM 76 NH1 ARG A 5 -4.569 -3.523 -14.047 1.00 0.00 N ATOM 77 NH2 ARG A 5 -4.607 -4.929 -12.222 1.00 0.00 N ATOM 0 H ARG A 5 -3.251 2.120 -9.244 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.513 1.860 -11.919 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.431 -0.365 -11.582 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.239 -0.516 -10.035 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.480 -0.053 -11.372 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.540 -0.377 -12.815 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.925 -2.284 -10.447 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.608 -2.475 -12.050 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.583 -2.399 -11.642 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.527 -2.564 -14.392 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.621 -4.300 -14.705 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.593 -5.020 -11.206 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.661 -5.762 -12.808 1.00 0.00 H new ATOM 91 N ASN A 6 -5.262 1.538 -8.730 1.00 0.00 N ATOM 92 CA ASN A 6 -6.200 1.805 -7.596 1.00 0.00 C ATOM 93 C ASN A 6 -5.534 2.949 -6.932 1.00 0.00 C ATOM 94 O ASN A 6 -4.400 3.291 -7.232 1.00 0.00 O ATOM 95 CB ASN A 6 -6.273 0.632 -6.596 1.00 0.00 C ATOM 96 CG ASN A 6 -6.965 -0.569 -7.227 1.00 0.00 C ATOM 97 OD1 ASN A 6 -7.961 -0.443 -7.907 1.00 0.00 O ATOM 98 ND2 ASN A 6 -6.502 -1.768 -7.040 1.00 0.00 N ATOM 0 H ASN A 6 -4.396 1.081 -8.444 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.224 1.970 -7.932 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.268 0.354 -6.279 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.814 0.942 -5.702 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.975 -2.568 -7.460 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -5.666 -1.909 -6.473 1.00 0.00 H new ATOM 105 N TRP A 7 -6.264 3.528 -6.041 1.00 0.00 N ATOM 106 CA TRP A 7 -5.675 4.662 -5.350 1.00 0.00 C ATOM 107 C TRP A 7 -5.549 4.402 -3.893 1.00 0.00 C ATOM 108 O TRP A 7 -6.051 3.443 -3.344 1.00 0.00 O ATOM 109 CB TRP A 7 -6.540 5.868 -5.625 1.00 0.00 C ATOM 110 CG TRP A 7 -7.955 5.898 -5.109 1.00 0.00 C ATOM 111 CD1 TRP A 7 -8.359 5.634 -3.856 1.00 0.00 C ATOM 112 CD2 TRP A 7 -9.074 6.296 -5.785 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.636 5.856 -3.703 1.00 0.00 N ATOM 114 CE2 TRP A 7 -10.100 6.257 -4.857 1.00 0.00 C ATOM 115 CE3 TRP A 7 -9.318 6.687 -7.092 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -11.385 6.615 -5.237 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -10.602 7.045 -7.485 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.642 7.011 -6.554 1.00 0.00 C ATOM 0 H TRP A 7 -7.214 3.269 -5.773 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.664 4.839 -5.716 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -6.025 6.739 -5.219 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.584 5.999 -6.706 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.707 5.281 -3.071 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -10.172 5.738 -2.843 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.509 6.714 -7.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -12.188 6.588 -4.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -10.794 7.348 -8.504 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.643 7.290 -6.850 1.00 0.00 H new ATOM 129 N CYS A 8 -4.854 5.335 -3.348 1.00 0.00 N ATOM 130 CA CYS A 8 -4.565 5.347 -1.892 1.00 0.00 C ATOM 131 C CYS A 8 -5.468 6.434 -1.274 1.00 0.00 C ATOM 132 O CYS A 8 -5.610 6.580 -0.079 1.00 0.00 O ATOM 133 CB CYS A 8 -3.076 5.631 -1.824 1.00 0.00 C ATOM 134 SG CYS A 8 -2.530 6.637 -3.225 1.00 0.00 S ATOM 0 H CYS A 8 -4.456 6.121 -3.862 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.773 4.432 -1.338 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.845 6.147 -0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.525 4.691 -1.813 1.00 0.00 H new ATOM 139 N GLY A 9 -6.077 7.206 -2.138 1.00 0.00 N ATOM 140 CA GLY A 9 -6.988 8.312 -1.712 1.00 0.00 C ATOM 141 C GLY A 9 -6.068 9.482 -1.351 1.00 0.00 C ATOM 142 O GLY A 9 -6.081 10.525 -1.969 1.00 0.00 O ATOM 0 H GLY A 9 -5.978 7.113 -3.149 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.675 8.585 -2.513 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.596 8.013 -0.858 1.00 0.00 H new ATOM 146 N LYS A 10 -5.301 9.216 -0.330 1.00 0.00 N ATOM 147 CA LYS A 10 -4.285 10.110 0.294 1.00 0.00 C ATOM 148 C LYS A 10 -3.052 9.223 0.398 1.00 0.00 C ATOM 149 O LYS A 10 -3.179 8.037 0.241 1.00 0.00 O ATOM 150 CB LYS A 10 -4.849 10.530 1.679 1.00 0.00 C ATOM 151 CG LYS A 10 -3.729 10.739 2.736 1.00 0.00 C ATOM 152 CD LYS A 10 -4.310 10.790 4.163 1.00 0.00 C ATOM 153 CE LYS A 10 -5.390 11.882 4.339 1.00 0.00 C ATOM 154 NZ LYS A 10 -4.919 13.168 3.741 1.00 0.00 N ATOM 0 H LYS A 10 -5.350 8.313 0.143 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.049 11.025 -0.249 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.420 11.452 1.571 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.541 9.766 2.033 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.003 9.929 2.665 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.195 11.665 2.525 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.740 9.819 4.409 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.502 10.969 4.872 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.318 11.568 3.861 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.608 12.022 5.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.366 13.966 4.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.886 13.237 3.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.177 13.198 2.734 1.00 0.00 H new ATOM 168 N ASN A 11 -1.910 9.813 0.654 1.00 0.00 N ATOM 169 CA ASN A 11 -0.605 9.074 0.797 1.00 0.00 C ATOM 170 C ASN A 11 -0.671 7.589 1.182 1.00 0.00 C ATOM 171 O ASN A 11 0.154 6.827 0.729 1.00 0.00 O ATOM 172 CB ASN A 11 0.278 9.790 1.847 1.00 0.00 C ATOM 173 CG ASN A 11 1.325 10.617 1.111 1.00 0.00 C ATOM 174 OD1 ASN A 11 1.035 11.583 0.430 1.00 0.00 O ATOM 175 ND2 ASN A 11 2.578 10.285 1.197 1.00 0.00 N ATOM 0 H ASN A 11 -1.822 10.822 0.776 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.195 9.091 -0.213 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.333 10.431 2.483 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.760 9.061 2.498 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.285 10.829 0.702 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.855 9.481 1.760 1.00 0.00 H new ATOM 182 N GLU A 12 -1.646 7.280 1.997 1.00 0.00 N ATOM 183 CA GLU A 12 -1.928 5.900 2.529 1.00 0.00 C ATOM 184 C GLU A 12 -0.754 4.894 2.325 1.00 0.00 C ATOM 185 O GLU A 12 0.317 5.118 2.863 1.00 0.00 O ATOM 186 CB GLU A 12 -3.232 5.500 1.806 1.00 0.00 C ATOM 187 CG GLU A 12 -4.082 4.514 2.597 1.00 0.00 C ATOM 188 CD GLU A 12 -5.400 4.346 1.827 1.00 0.00 C ATOM 189 OE1 GLU A 12 -5.310 3.782 0.748 1.00 0.00 O ATOM 190 OE2 GLU A 12 -6.399 4.796 2.365 1.00 0.00 O ATOM 0 H GLU A 12 -2.306 7.977 2.341 1.00 0.00 H new ATOM 0 HA GLU A 12 -2.037 5.886 3.613 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.819 6.397 1.607 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -2.983 5.061 0.840 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -3.570 3.557 2.699 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -4.268 4.886 3.605 1.00 0.00 H new ATOM 197 N ASP A 13 -0.952 3.822 1.592 1.00 0.00 N ATOM 198 CA ASP A 13 0.158 2.824 1.354 1.00 0.00 C ATOM 199 C ASP A 13 0.286 2.631 -0.155 1.00 0.00 C ATOM 200 O ASP A 13 -0.699 2.435 -0.836 1.00 0.00 O ATOM 201 CB ASP A 13 -0.123 1.399 1.950 1.00 0.00 C ATOM 202 CG ASP A 13 0.931 0.401 1.396 1.00 0.00 C ATOM 203 OD1 ASP A 13 2.063 0.339 1.849 1.00 0.00 O ATOM 204 OD2 ASP A 13 0.558 -0.301 0.478 1.00 0.00 O ATOM 0 H ASP A 13 -1.838 3.589 1.143 1.00 0.00 H new ATOM 0 HA ASP A 13 1.048 3.225 1.838 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.076 1.430 3.039 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -1.128 1.071 1.684 1.00 0.00 H new ATOM 209 N CYS A 14 1.491 2.693 -0.631 1.00 0.00 N ATOM 210 CA CYS A 14 1.770 2.514 -2.072 1.00 0.00 C ATOM 211 C CYS A 14 3.133 1.891 -2.176 1.00 0.00 C ATOM 212 O CYS A 14 3.866 1.784 -1.211 1.00 0.00 O ATOM 213 CB CYS A 14 1.692 3.872 -2.781 1.00 0.00 C ATOM 214 SG CYS A 14 0.043 4.265 -3.425 1.00 0.00 S ATOM 0 H CYS A 14 2.319 2.866 -0.061 1.00 0.00 H new ATOM 0 HA CYS A 14 1.039 1.867 -2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.996 4.653 -2.085 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.406 3.883 -3.604 1.00 0.00 H new ATOM 219 N CYS A 15 3.443 1.492 -3.366 1.00 0.00 N ATOM 220 CA CYS A 15 4.762 0.852 -3.575 1.00 0.00 C ATOM 221 C CYS A 15 5.661 2.001 -3.979 1.00 0.00 C ATOM 222 O CYS A 15 5.897 2.270 -5.142 1.00 0.00 O ATOM 223 CB CYS A 15 4.552 -0.203 -4.643 1.00 0.00 C ATOM 224 SG CYS A 15 5.472 -1.744 -4.412 1.00 0.00 S ATOM 0 H CYS A 15 2.853 1.578 -4.193 1.00 0.00 H new ATOM 0 HA CYS A 15 5.210 0.343 -2.721 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.489 -0.439 -4.691 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.828 0.223 -5.608 1.00 0.00 H new ATOM 229 N CYS A 16 6.098 2.642 -2.926 1.00 0.00 N ATOM 230 CA CYS A 16 6.986 3.802 -3.040 1.00 0.00 C ATOM 231 C CYS A 16 8.094 3.548 -4.082 1.00 0.00 C ATOM 232 O CYS A 16 8.713 2.504 -4.125 1.00 0.00 O ATOM 233 CB CYS A 16 7.494 4.046 -1.616 1.00 0.00 C ATOM 234 SG CYS A 16 8.156 2.620 -0.726 1.00 0.00 S ATOM 0 H CYS A 16 5.859 2.389 -1.967 1.00 0.00 H new ATOM 0 HA CYS A 16 6.487 4.697 -3.413 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.271 4.809 -1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.674 4.460 -1.030 1.00 0.00 H new ATOM 239 N PRO A 17 8.302 4.545 -4.902 1.00 0.00 N ATOM 240 CA PRO A 17 7.836 5.932 -4.693 1.00 0.00 C ATOM 241 C PRO A 17 6.426 6.022 -5.280 1.00 0.00 C ATOM 242 O PRO A 17 6.103 5.405 -6.274 1.00 0.00 O ATOM 243 CB PRO A 17 8.872 6.786 -5.391 1.00 0.00 C ATOM 244 CG PRO A 17 9.060 5.957 -6.685 1.00 0.00 C ATOM 245 CD PRO A 17 9.034 4.482 -6.196 1.00 0.00 C ATOM 0 HA PRO A 17 7.754 6.263 -3.658 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.516 7.797 -5.590 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.793 6.880 -4.816 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.264 6.153 -7.403 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.002 6.197 -7.179 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.527 3.833 -6.910 1.00 0.00 H new ATOM 0 HD3 PRO A 17 10.041 4.087 -6.066 1.00 0.00 H new ATOM 253 N MET A 18 5.638 6.773 -4.568 1.00 0.00 N ATOM 254 CA MET A 18 4.208 7.090 -4.832 1.00 0.00 C ATOM 255 C MET A 18 3.854 8.302 -3.979 1.00 0.00 C ATOM 256 O MET A 18 4.581 8.674 -3.078 1.00 0.00 O ATOM 257 CB MET A 18 3.322 5.942 -4.417 1.00 0.00 C ATOM 258 CG MET A 18 2.140 5.936 -5.377 1.00 0.00 C ATOM 259 SD MET A 18 2.619 5.742 -7.108 1.00 0.00 S ATOM 260 CE MET A 18 3.166 4.040 -6.884 1.00 0.00 C ATOM 0 H MET A 18 5.973 7.228 -3.719 1.00 0.00 H new ATOM 0 HA MET A 18 4.060 7.278 -5.895 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.864 4.998 -4.464 1.00 0.00 H new ATOM 0 HB3 MET A 18 2.985 6.065 -3.388 1.00 0.00 H new ATOM 0 HG2 MET A 18 1.463 5.127 -5.103 1.00 0.00 H new ATOM 0 HG3 MET A 18 1.585 6.868 -5.264 1.00 0.00 H new ATOM 0 HE1 MET A 18 4.248 3.987 -7.003 1.00 0.00 H new ATOM 0 HE2 MET A 18 2.894 3.699 -5.885 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.687 3.403 -7.628 1.00 0.00 H new ATOM 270 N LYS A 19 2.735 8.844 -4.318 1.00 0.00 N ATOM 271 CA LYS A 19 2.109 10.017 -3.669 1.00 0.00 C ATOM 272 C LYS A 19 0.656 9.708 -4.031 1.00 0.00 C ATOM 273 O LYS A 19 0.438 9.056 -5.043 1.00 0.00 O ATOM 274 CB LYS A 19 2.558 11.328 -4.336 1.00 0.00 C ATOM 275 CG LYS A 19 1.687 12.534 -3.856 1.00 0.00 C ATOM 276 CD LYS A 19 1.783 12.710 -2.316 1.00 0.00 C ATOM 277 CE LYS A 19 1.075 14.018 -1.885 1.00 0.00 C ATOM 278 NZ LYS A 19 1.010 14.098 -0.386 1.00 0.00 N ATOM 0 H LYS A 19 2.178 8.485 -5.093 1.00 0.00 H new ATOM 0 HA LYS A 19 2.333 10.153 -2.611 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.606 11.517 -4.103 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.485 11.232 -5.419 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.018 13.447 -4.351 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.648 12.374 -4.144 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.325 11.857 -1.815 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.829 12.735 -2.009 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.613 14.880 -2.280 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.069 14.051 -2.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.044 14.349 -0.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.267 13.177 0.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.674 14.824 -0.048 1.00 0.00 H new ATOM 292 N CYS A 20 -0.321 10.138 -3.272 1.00 0.00 N ATOM 293 CA CYS A 20 -1.666 9.779 -3.751 1.00 0.00 C ATOM 294 C CYS A 20 -1.983 11.063 -4.489 1.00 0.00 C ATOM 295 O CYS A 20 -1.850 12.118 -3.897 1.00 0.00 O ATOM 296 CB CYS A 20 -2.576 9.522 -2.594 1.00 0.00 C ATOM 297 SG CYS A 20 -3.744 8.250 -3.116 1.00 0.00 S ATOM 0 H CYS A 20 -0.250 10.679 -2.410 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.760 8.875 -4.353 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.009 9.192 -1.723 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.101 10.433 -2.306 1.00 0.00 H new ATOM 302 N ILE A 21 -2.373 10.933 -5.728 1.00 0.00 N ATOM 303 CA ILE A 21 -2.702 12.110 -6.589 1.00 0.00 C ATOM 304 C ILE A 21 -4.109 12.514 -6.625 1.00 0.00 C ATOM 305 O ILE A 21 -4.935 11.828 -6.091 1.00 0.00 O ATOM 306 CB ILE A 21 -2.176 11.771 -8.002 1.00 0.00 C ATOM 307 CG1 ILE A 21 -0.679 11.832 -7.913 1.00 0.00 C ATOM 308 CG2 ILE A 21 -2.677 12.636 -9.209 1.00 0.00 C ATOM 309 CD1 ILE A 21 -0.245 13.238 -7.542 1.00 0.00 C ATOM 0 H ILE A 21 -2.481 10.032 -6.195 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.222 12.986 -6.154 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.583 10.790 -8.248 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.320 11.122 -7.168 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.236 11.544 -8.867 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.219 12.275 -10.130 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.761 12.557 -9.288 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.400 13.678 -9.050 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.842 13.278 -7.478 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.590 13.938 -8.303 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.675 13.509 -6.578 1.00 0.00 H new ATOM 321 N TYR A 22 -4.309 13.631 -7.263 1.00 0.00 N ATOM 322 CA TYR A 22 -5.645 14.236 -7.411 1.00 0.00 C ATOM 323 C TYR A 22 -5.788 14.638 -8.871 1.00 0.00 C ATOM 324 O TYR A 22 -4.806 14.724 -9.578 1.00 0.00 O ATOM 325 CB TYR A 22 -5.631 15.400 -6.407 1.00 0.00 C ATOM 326 CG TYR A 22 -5.231 14.716 -5.098 1.00 0.00 C ATOM 327 CD1 TYR A 22 -6.102 13.912 -4.382 1.00 0.00 C ATOM 328 CD2 TYR A 22 -3.929 14.855 -4.673 1.00 0.00 C ATOM 329 CE1 TYR A 22 -5.656 13.248 -3.260 1.00 0.00 C ATOM 330 CE2 TYR A 22 -3.493 14.198 -3.564 1.00 0.00 C ATOM 331 CZ TYR A 22 -4.342 13.393 -2.849 1.00 0.00 C ATOM 332 OH TYR A 22 -3.823 12.745 -1.752 1.00 0.00 O ATOM 0 H TYR A 22 -3.562 14.167 -7.705 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.502 13.598 -7.196 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.918 16.173 -6.694 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.607 15.880 -6.331 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.128 13.806 -4.702 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.250 15.489 -5.223 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.330 12.615 -2.702 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.468 14.312 -3.244 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.883 12.523 -1.918 1.00 0.00 H new ATOM 342 N ALA A 23 -7.004 14.866 -9.265 1.00 0.00 N ATOM 343 CA ALA A 23 -7.313 15.266 -10.666 1.00 0.00 C ATOM 344 C ALA A 23 -8.153 16.533 -10.520 1.00 0.00 C ATOM 345 O ALA A 23 -7.965 17.288 -9.588 1.00 0.00 O ATOM 346 CB ALA A 23 -8.101 14.115 -11.333 1.00 0.00 C ATOM 0 H ALA A 23 -7.821 14.790 -8.659 1.00 0.00 H new ATOM 0 HA ALA A 23 -6.437 15.454 -11.287 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.339 14.385 -12.362 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.496 13.208 -11.327 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.024 13.939 -10.781 1.00 0.00 H new ATOM 352 N TRP A 24 -9.055 16.749 -11.434 1.00 0.00 N ATOM 353 CA TRP A 24 -9.903 17.973 -11.323 1.00 0.00 C ATOM 354 C TRP A 24 -10.759 17.784 -10.047 1.00 0.00 C ATOM 355 O TRP A 24 -11.181 18.746 -9.440 1.00 0.00 O ATOM 356 CB TRP A 24 -10.789 18.094 -12.596 1.00 0.00 C ATOM 357 CG TRP A 24 -11.948 17.099 -12.522 1.00 0.00 C ATOM 358 CD1 TRP A 24 -12.066 15.819 -12.999 1.00 0.00 C ATOM 359 CD2 TRP A 24 -13.127 17.355 -11.891 1.00 0.00 C ATOM 360 NE1 TRP A 24 -13.231 15.306 -12.690 1.00 0.00 N ATOM 361 CE2 TRP A 24 -13.901 16.211 -12.017 1.00 0.00 C ATOM 362 CE3 TRP A 24 -13.591 18.472 -11.217 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -15.174 16.200 -11.449 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -14.852 18.460 -10.652 1.00 0.00 C ATOM 365 CH2 TRP A 24 -15.652 17.323 -10.767 1.00 0.00 C ATOM 0 H TRP A 24 -9.242 16.148 -12.237 1.00 0.00 H new ATOM 0 HA TRP A 24 -9.316 18.888 -11.251 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -11.175 19.109 -12.685 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -10.190 17.902 -13.486 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -11.299 15.302 -13.556 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -13.559 14.370 -12.930 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.969 19.351 -11.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.794 15.320 -11.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -15.217 19.328 -10.123 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -16.639 17.310 -10.330 1.00 0.00 H new ATOM 376 N TYR A 25 -10.986 16.536 -9.712 1.00 0.00 N ATOM 377 CA TYR A 25 -11.794 16.212 -8.503 1.00 0.00 C ATOM 378 C TYR A 25 -11.273 16.856 -7.230 1.00 0.00 C ATOM 379 O TYR A 25 -10.164 17.344 -7.159 1.00 0.00 O ATOM 380 CB TYR A 25 -11.836 14.680 -8.293 1.00 0.00 C ATOM 381 CG TYR A 25 -13.157 14.185 -8.865 1.00 0.00 C ATOM 382 CD1 TYR A 25 -14.338 14.549 -8.250 1.00 0.00 C ATOM 383 CD2 TYR A 25 -13.193 13.395 -9.989 1.00 0.00 C ATOM 384 CE1 TYR A 25 -15.545 14.133 -8.748 1.00 0.00 C ATOM 385 CE2 TYR A 25 -14.403 12.979 -10.486 1.00 0.00 C ATOM 386 CZ TYR A 25 -15.582 13.340 -9.879 1.00 0.00 C ATOM 387 OH TYR A 25 -16.767 12.901 -10.422 1.00 0.00 O ATOM 0 H TYR A 25 -10.643 15.727 -10.230 1.00 0.00 H new ATOM 0 HA TYR A 25 -12.789 16.616 -8.691 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.995 14.200 -8.794 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.759 14.434 -7.234 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -14.310 15.169 -7.366 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -12.275 13.103 -10.478 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -16.463 14.424 -8.259 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -14.429 12.358 -11.369 1.00 0.00 H new ATOM 0 HH TYR A 25 -16.581 12.357 -11.216 1.00 0.00 H new ATOM 397 N ASN A 26 -12.133 16.812 -6.247 1.00 0.00 N ATOM 398 CA ASN A 26 -11.806 17.397 -4.920 1.00 0.00 C ATOM 399 C ASN A 26 -12.151 16.450 -3.752 1.00 0.00 C ATOM 400 O ASN A 26 -12.818 16.845 -2.814 1.00 0.00 O ATOM 401 CB ASN A 26 -12.588 18.685 -4.825 1.00 0.00 C ATOM 402 CG ASN A 26 -11.984 19.494 -3.675 1.00 0.00 C ATOM 403 OD1 ASN A 26 -10.982 20.154 -3.839 1.00 0.00 O ATOM 404 ND2 ASN A 26 -12.534 19.473 -2.503 1.00 0.00 N ATOM 0 H ASN A 26 -13.059 16.389 -6.311 1.00 0.00 H new ATOM 0 HA ASN A 26 -10.733 17.569 -4.839 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -12.529 19.242 -5.760 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -13.643 18.482 -4.641 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.123 20.007 -1.737 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -13.378 18.923 -2.346 1.00 0.00 H new ATOM 411 N GLN A 27 -11.703 15.223 -3.833 1.00 0.00 N ATOM 412 CA GLN A 27 -11.994 14.242 -2.733 1.00 0.00 C ATOM 413 C GLN A 27 -11.132 12.978 -2.798 1.00 0.00 C ATOM 414 O GLN A 27 -10.476 12.649 -1.830 1.00 0.00 O ATOM 415 CB GLN A 27 -13.512 13.823 -2.754 1.00 0.00 C ATOM 416 CG GLN A 27 -13.739 12.661 -1.733 1.00 0.00 C ATOM 417 CD GLN A 27 -15.225 12.361 -1.554 1.00 0.00 C ATOM 418 OE1 GLN A 27 -15.908 12.983 -0.770 1.00 0.00 O ATOM 419 NE2 GLN A 27 -15.785 11.423 -2.255 1.00 0.00 N ATOM 0 H GLN A 27 -11.151 14.855 -4.608 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.750 14.759 -1.805 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -14.141 14.676 -2.498 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.800 13.504 -3.756 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.224 11.765 -2.079 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.302 12.929 -0.771 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -15.231 10.885 -2.922 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -16.779 11.224 -2.139 1.00 0.00 H new ATOM 428 N GLN A 28 -11.136 12.298 -3.913 1.00 0.00 N ATOM 429 CA GLN A 28 -10.315 11.050 -4.021 1.00 0.00 C ATOM 430 C GLN A 28 -9.030 11.253 -4.811 1.00 0.00 C ATOM 431 O GLN A 28 -8.831 12.302 -5.396 1.00 0.00 O ATOM 432 CB GLN A 28 -11.211 9.929 -4.662 1.00 0.00 C ATOM 433 CG GLN A 28 -12.150 10.419 -5.816 1.00 0.00 C ATOM 434 CD GLN A 28 -13.370 11.193 -5.282 1.00 0.00 C ATOM 435 OE1 GLN A 28 -14.039 10.798 -4.349 1.00 0.00 O ATOM 436 NE2 GLN A 28 -13.715 12.312 -5.843 1.00 0.00 N ATOM 0 H GLN A 28 -11.666 12.547 -4.748 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.995 10.754 -3.022 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.563 9.142 -5.049 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -11.824 9.481 -3.879 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.585 11.057 -6.496 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.491 9.560 -6.395 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.177 12.675 -6.630 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.524 12.828 -5.497 1.00 0.00 H new ATOM 445 N GLY A 29 -8.200 10.234 -4.802 1.00 0.00 N ATOM 446 CA GLY A 29 -6.899 10.351 -5.538 1.00 0.00 C ATOM 447 C GLY A 29 -6.336 9.113 -6.234 1.00 0.00 C ATOM 448 O GLY A 29 -7.108 8.252 -6.575 1.00 0.00 O ATOM 0 H GLY A 29 -8.362 9.345 -4.328 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.014 11.130 -6.292 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.149 10.702 -4.829 1.00 0.00 H new ATOM 452 N SER A 30 -5.040 9.029 -6.469 1.00 0.00 N ATOM 453 CA SER A 30 -4.465 7.801 -7.140 1.00 0.00 C ATOM 454 C SER A 30 -3.046 7.429 -6.696 1.00 0.00 C ATOM 455 O SER A 30 -2.344 8.276 -6.199 1.00 0.00 O ATOM 456 CB SER A 30 -4.540 8.025 -8.661 1.00 0.00 C ATOM 457 OG SER A 30 -3.872 9.254 -8.931 1.00 0.00 O ATOM 0 H SER A 30 -4.359 9.749 -6.229 1.00 0.00 H new ATOM 0 HA SER A 30 -5.062 6.942 -6.834 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.066 7.202 -9.196 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.577 8.067 -8.995 1.00 0.00 H new ATOM 0 HG SER A 30 -3.895 9.434 -9.894 1.00 0.00 H new ATOM 463 N CYS A 31 -2.615 6.207 -6.880 1.00 0.00 N ATOM 464 CA CYS A 31 -1.230 5.806 -6.439 1.00 0.00 C ATOM 465 C CYS A 31 -0.247 6.216 -7.546 1.00 0.00 C ATOM 466 O CYS A 31 0.084 5.392 -8.384 1.00 0.00 O ATOM 467 CB CYS A 31 -1.279 4.271 -6.202 1.00 0.00 C ATOM 468 SG CYS A 31 0.015 3.418 -5.264 1.00 0.00 S ATOM 0 H CYS A 31 -3.159 5.463 -7.317 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.899 6.291 -5.521 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.225 4.057 -5.704 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.322 3.800 -7.184 1.00 0.00 H new ATOM 473 N GLN A 32 0.196 7.455 -7.516 1.00 0.00 N ATOM 474 CA GLN A 32 1.144 7.951 -8.559 1.00 0.00 C ATOM 475 C GLN A 32 2.415 8.497 -7.920 1.00 0.00 C ATOM 476 O GLN A 32 2.388 9.079 -6.854 1.00 0.00 O ATOM 477 CB GLN A 32 0.500 9.079 -9.376 1.00 0.00 C ATOM 478 CG GLN A 32 -1.053 9.030 -9.386 1.00 0.00 C ATOM 479 CD GLN A 32 -1.636 7.856 -10.161 1.00 0.00 C ATOM 480 OE1 GLN A 32 -1.781 6.745 -9.700 1.00 0.00 O ATOM 481 NE2 GLN A 32 -2.002 8.046 -11.385 1.00 0.00 N ATOM 0 H GLN A 32 -0.062 8.143 -6.809 1.00 0.00 H new ATOM 0 HA GLN A 32 1.387 7.108 -9.206 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.822 10.039 -8.972 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.864 9.027 -10.402 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.410 8.985 -8.357 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.432 9.958 -9.815 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.897 8.967 -11.812 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.396 7.276 -11.925 1.00 0.00 H new ATOM 490 N THR A 33 3.521 8.324 -8.589 1.00 0.00 N ATOM 491 CA THR A 33 4.767 8.844 -7.993 1.00 0.00 C ATOM 492 C THR A 33 5.294 10.033 -8.779 1.00 0.00 C ATOM 493 O THR A 33 6.396 10.075 -9.296 1.00 0.00 O ATOM 494 CB THR A 33 5.774 7.730 -7.938 1.00 0.00 C ATOM 495 OG1 THR A 33 7.051 8.273 -7.639 1.00 0.00 O ATOM 496 CG2 THR A 33 5.932 6.902 -9.134 1.00 0.00 C ATOM 0 H THR A 33 3.610 7.860 -9.493 1.00 0.00 H new ATOM 0 HA THR A 33 4.570 9.200 -6.982 1.00 0.00 H new ATOM 0 HB THR A 33 5.372 7.066 -7.172 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.331 8.868 -8.365 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.690 6.140 -8.952 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.983 6.421 -9.371 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.241 7.528 -9.971 1.00 0.00 H new ATOM 504 N THR A 34 4.454 11.012 -8.857 1.00 0.00 N ATOM 505 CA THR A 34 4.839 12.242 -9.585 1.00 0.00 C ATOM 506 C THR A 34 4.279 13.385 -8.814 1.00 0.00 C ATOM 507 O THR A 34 3.417 13.147 -7.995 1.00 0.00 O ATOM 508 CB THR A 34 4.282 12.171 -11.013 1.00 0.00 C ATOM 509 OG1 THR A 34 4.624 13.436 -11.569 1.00 0.00 O ATOM 510 CG2 THR A 34 2.745 12.038 -10.977 1.00 0.00 C ATOM 0 H THR A 34 3.519 11.017 -8.450 1.00 0.00 H new ATOM 0 HA THR A 34 5.919 12.360 -9.671 1.00 0.00 H new ATOM 0 HB THR A 34 4.674 11.324 -11.575 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.305 13.483 -12.495 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.360 11.988 -11.996 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.471 11.129 -10.441 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.317 12.902 -10.469 1.00 0.00 H new ATOM 518 N ILE A 35 4.792 14.549 -9.105 1.00 0.00 N ATOM 519 CA ILE A 35 4.409 15.848 -8.465 1.00 0.00 C ATOM 520 C ILE A 35 5.090 15.825 -7.085 1.00 0.00 C ATOM 521 O ILE A 35 5.716 16.776 -6.668 1.00 0.00 O ATOM 522 CB ILE A 35 2.822 15.960 -8.375 1.00 0.00 C ATOM 523 CG1 ILE A 35 2.414 17.457 -8.571 1.00 0.00 C ATOM 524 CG2 ILE A 35 2.240 15.518 -7.009 1.00 0.00 C ATOM 525 CD1 ILE A 35 2.656 17.908 -10.037 1.00 0.00 C ATOM 0 H ILE A 35 5.516 14.659 -9.815 1.00 0.00 H new ATOM 0 HA ILE A 35 4.730 16.722 -9.031 1.00 0.00 H new ATOM 0 HB ILE A 35 2.427 15.298 -9.145 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.363 17.589 -8.314 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.989 18.087 -7.892 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.155 15.623 -7.025 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.501 14.476 -6.822 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.653 16.144 -6.218 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.365 18.952 -10.149 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.712 17.797 -10.282 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.061 17.291 -10.710 1.00 0.00 H new ATOM 537 N THR A 36 4.944 14.738 -6.380 1.00 0.00 N ATOM 538 CA THR A 36 5.571 14.592 -5.033 1.00 0.00 C ATOM 539 C THR A 36 5.963 13.121 -4.875 1.00 0.00 C ATOM 540 O THR A 36 5.893 12.541 -3.811 1.00 0.00 O ATOM 541 CB THR A 36 4.550 15.016 -3.964 1.00 0.00 C ATOM 542 OG1 THR A 36 4.121 16.321 -4.329 1.00 0.00 O ATOM 543 CG2 THR A 36 5.189 15.222 -2.580 1.00 0.00 C ATOM 0 H THR A 36 4.406 13.927 -6.686 1.00 0.00 H new ATOM 0 HA THR A 36 6.455 15.220 -4.922 1.00 0.00 H new ATOM 0 HB THR A 36 3.780 14.247 -3.912 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.463 16.643 -3.678 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.422 15.520 -1.866 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.650 14.291 -2.250 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.949 16.001 -2.642 1.00 0.00 H new ATOM 551 N GLY A 37 6.376 12.547 -5.970 1.00 0.00 N ATOM 552 CA GLY A 37 6.797 11.113 -5.960 1.00 0.00 C ATOM 553 C GLY A 37 8.279 11.049 -5.737 1.00 0.00 C ATOM 554 O GLY A 37 8.807 10.165 -5.092 1.00 0.00 O ATOM 0 H GLY A 37 6.441 13.009 -6.877 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.273 10.571 -5.173 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.536 10.636 -6.905 1.00 0.00 H new ATOM 558 N LEU A 38 8.909 12.038 -6.282 1.00 0.00 N ATOM 559 CA LEU A 38 10.380 12.149 -6.177 1.00 0.00 C ATOM 560 C LEU A 38 10.714 12.908 -4.895 1.00 0.00 C ATOM 561 O LEU A 38 11.860 13.074 -4.536 1.00 0.00 O ATOM 562 CB LEU A 38 10.784 12.856 -7.458 1.00 0.00 C ATOM 563 CG LEU A 38 12.265 13.321 -7.473 1.00 0.00 C ATOM 564 CD1 LEU A 38 13.222 12.118 -7.315 1.00 0.00 C ATOM 565 CD2 LEU A 38 12.549 14.018 -8.817 1.00 0.00 C ATOM 0 H LEU A 38 8.459 12.789 -6.806 1.00 0.00 H new ATOM 0 HA LEU A 38 10.921 11.206 -6.097 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.614 12.187 -8.301 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.139 13.722 -7.604 1.00 0.00 H new ATOM 0 HG LEU A 38 12.430 14.005 -6.641 1.00 0.00 H new ATOM 0 HD11 LEU A 38 14.254 12.470 -7.329 1.00 0.00 H new ATOM 0 HD12 LEU A 38 13.022 11.616 -6.368 1.00 0.00 H new ATOM 0 HD13 LEU A 38 13.066 11.419 -8.137 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.587 14.351 -8.842 1.00 0.00 H new ATOM 0 HD22 LEU A 38 12.372 13.319 -9.634 1.00 0.00 H new ATOM 0 HD23 LEU A 38 11.889 14.879 -8.927 1.00 0.00 H new ATOM 577 N PHE A 39 9.690 13.346 -4.216 1.00 0.00 N ATOM 578 CA PHE A 39 9.911 14.102 -2.950 1.00 0.00 C ATOM 579 C PHE A 39 9.634 13.165 -1.772 1.00 0.00 C ATOM 580 O PHE A 39 9.007 13.565 -0.811 1.00 0.00 O ATOM 581 CB PHE A 39 8.946 15.315 -2.915 1.00 0.00 C ATOM 582 CG PHE A 39 9.049 16.222 -4.164 1.00 0.00 C ATOM 583 CD1 PHE A 39 10.103 16.158 -5.064 1.00 0.00 C ATOM 584 CD2 PHE A 39 8.041 17.137 -4.400 1.00 0.00 C ATOM 585 CE1 PHE A 39 10.143 16.984 -6.165 1.00 0.00 C ATOM 586 CE2 PHE A 39 8.082 17.963 -5.502 1.00 0.00 C ATOM 587 CZ PHE A 39 9.132 17.889 -6.387 1.00 0.00 C ATOM 0 H PHE A 39 8.714 13.214 -4.481 1.00 0.00 H new ATOM 0 HA PHE A 39 10.937 14.465 -2.889 1.00 0.00 H new ATOM 0 HB2 PHE A 39 7.922 14.952 -2.823 1.00 0.00 H new ATOM 0 HB3 PHE A 39 9.155 15.910 -2.026 1.00 0.00 H new ATOM 0 HD1 PHE A 39 10.903 15.451 -4.899 1.00 0.00 H new ATOM 0 HD2 PHE A 39 7.211 17.206 -3.712 1.00 0.00 H new ATOM 0 HE1 PHE A 39 10.971 16.921 -6.856 1.00 0.00 H new ATOM 0 HE2 PHE A 39 7.285 18.672 -5.672 1.00 0.00 H new ATOM 0 HZ PHE A 39 9.162 18.537 -7.250 1.00 0.00 H new ATOM 597 N LYS A 40 10.083 11.936 -1.862 1.00 0.00 N ATOM 598 CA LYS A 40 9.834 11.001 -0.720 1.00 0.00 C ATOM 599 C LYS A 40 11.051 10.131 -0.387 1.00 0.00 C ATOM 600 O LYS A 40 11.593 10.268 0.689 1.00 0.00 O ATOM 601 CB LYS A 40 8.576 10.120 -1.074 1.00 0.00 C ATOM 602 CG LYS A 40 8.253 9.125 0.097 1.00 0.00 C ATOM 603 CD LYS A 40 8.860 7.722 -0.197 1.00 0.00 C ATOM 604 CE LYS A 40 9.026 6.906 1.104 1.00 0.00 C ATOM 605 NZ LYS A 40 7.690 6.578 1.683 1.00 0.00 N ATOM 0 H LYS A 40 10.597 11.548 -2.653 1.00 0.00 H new ATOM 0 HA LYS A 40 9.645 11.587 0.179 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.716 10.763 -1.260 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.762 9.562 -1.992 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.655 9.513 1.033 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.174 9.042 0.224 1.00 0.00 H new ATOM 0 HD2 LYS A 40 8.215 7.181 -0.890 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.828 7.836 -0.685 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.576 5.988 0.898 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.613 7.474 1.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.815 6.000 2.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 7.193 7.458 1.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 7.130 6.047 0.986 1.00 0.00 H new ATOM 619 N LYS A 41 11.421 9.286 -1.319 1.00 0.00 N ATOM 620 CA LYS A 41 12.586 8.329 -1.200 1.00 0.00 C ATOM 621 C LYS A 41 12.185 7.163 -0.285 1.00 0.00 C ATOM 622 O LYS A 41 11.735 7.384 0.825 1.00 0.00 O ATOM 623 CB LYS A 41 13.858 8.964 -0.565 1.00 0.00 C ATOM 624 CG LYS A 41 14.446 10.060 -1.486 1.00 0.00 C ATOM 625 CD LYS A 41 15.805 10.544 -0.915 1.00 0.00 C ATOM 626 CE LYS A 41 16.881 9.425 -1.031 1.00 0.00 C ATOM 627 NZ LYS A 41 18.151 9.874 -0.384 1.00 0.00 N ATOM 0 H LYS A 41 10.936 9.213 -2.213 1.00 0.00 H new ATOM 0 HA LYS A 41 12.822 8.019 -2.218 1.00 0.00 H new ATOM 0 HB2 LYS A 41 13.609 9.394 0.405 1.00 0.00 H new ATOM 0 HB3 LYS A 41 14.606 8.191 -0.389 1.00 0.00 H new ATOM 0 HG2 LYS A 41 14.582 9.668 -2.494 1.00 0.00 H new ATOM 0 HG3 LYS A 41 13.752 10.897 -1.561 1.00 0.00 H new ATOM 0 HD2 LYS A 41 16.136 11.431 -1.454 1.00 0.00 H new ATOM 0 HD3 LYS A 41 15.684 10.832 0.129 1.00 0.00 H new ATOM 0 HE2 LYS A 41 16.522 8.512 -0.555 1.00 0.00 H new ATOM 0 HE3 LYS A 41 17.061 9.188 -2.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 18.866 9.123 -0.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 18.497 10.733 -0.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 17.975 10.079 0.620 1.00 0.00 H new ATOM 641 N CYS A 42 12.345 5.963 -0.762 1.00 0.00 N ATOM 642 CA CYS A 42 11.982 4.776 0.057 1.00 0.00 C ATOM 643 C CYS A 42 13.232 3.879 0.023 1.00 0.00 C ATOM 644 O CYS A 42 14.093 4.134 -0.813 1.00 0.00 O ATOM 645 CB CYS A 42 10.750 4.076 -0.588 1.00 0.00 C ATOM 646 SG CYS A 42 9.478 3.466 0.544 1.00 0.00 S ATOM 647 OXT CYS A 42 13.259 2.981 0.838 1.00 0.00 O ATOM 0 H CYS A 42 12.714 5.752 -1.689 1.00 0.00 H new ATOM 0 HA CYS A 42 11.707 5.020 1.083 1.00 0.00 H new ATOM 0 HB2 CYS A 42 10.283 4.778 -1.279 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.109 3.235 -1.182 1.00 0.00 H new TER 652 CYS A 42