USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 325 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 9 THR OG1 : rot 77:sc= 0.544 USER MOD Set 1.2: A 23 HIS : no HE2:sc= 0.338 K(o=0.88,f=-4!) USER MOD Single : A 2 THR OG1 : rot -17:sc= 0.242 USER MOD Single : A 5 ASN : amide:sc= -0.594 X(o=-0.59,f=-0.81) USER MOD Single : A 10 TYR OH : rot -147:sc= 1.13 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -56:sc= 0.524 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -149:sc= 1.22 (180deg=1.03) USER MOD Single : A 26 ASN : amide:sc= -0.313 X(o=-0.31,f=-0.48) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.0052) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -48:sc= 0.129 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 10.374 9.681 0.824 1.00 0.00 N ATOM 26 CA THR A 2 9.199 8.865 0.749 1.00 0.00 C ATOM 27 C THR A 2 8.048 9.673 0.213 1.00 0.00 C ATOM 28 O THR A 2 7.972 10.883 0.450 1.00 0.00 O ATOM 29 CB THR A 2 8.822 8.253 2.125 1.00 0.00 C ATOM 30 OG1 THR A 2 8.957 9.236 3.170 1.00 0.00 O ATOM 31 CG2 THR A 2 9.661 7.024 2.453 1.00 0.00 C ATOM 0 HA THR A 2 9.417 8.038 0.073 1.00 0.00 H new ATOM 0 HB THR A 2 7.781 7.936 2.062 1.00 0.00 H new ATOM 0 HG1 THR A 2 9.511 9.979 2.851 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.363 6.629 3.424 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.506 6.263 1.688 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.715 7.300 2.481 1.00 0.00 H new ATOM 39 N CYS A 3 7.207 9.046 -0.532 1.00 0.00 N ATOM 40 CA CYS A 3 6.027 9.677 -1.021 1.00 0.00 C ATOM 41 C CYS A 3 4.909 8.662 -0.964 1.00 0.00 C ATOM 42 O CYS A 3 5.138 7.471 -1.185 1.00 0.00 O ATOM 43 CB CYS A 3 6.227 10.275 -2.450 1.00 0.00 C ATOM 44 SG CYS A 3 6.477 9.098 -3.851 1.00 0.00 S ATOM 0 H CYS A 3 7.317 8.074 -0.823 1.00 0.00 H new ATOM 0 HA CYS A 3 5.774 10.533 -0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.357 10.889 -2.680 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.088 10.942 -2.416 1.00 0.00 H new ATOM 49 N GLU A 4 3.749 9.080 -0.581 1.00 0.00 N ATOM 50 CA GLU A 4 2.647 8.177 -0.488 1.00 0.00 C ATOM 51 C GLU A 4 1.833 8.277 -1.753 1.00 0.00 C ATOM 52 O GLU A 4 1.309 9.343 -2.090 1.00 0.00 O ATOM 53 CB GLU A 4 1.834 8.486 0.755 1.00 0.00 C ATOM 54 CG GLU A 4 0.751 7.486 1.069 1.00 0.00 C ATOM 55 CD GLU A 4 0.165 7.742 2.421 1.00 0.00 C ATOM 56 OE1 GLU A 4 0.745 7.277 3.415 1.00 0.00 O ATOM 57 OE2 GLU A 4 -0.855 8.460 2.529 1.00 0.00 O ATOM 0 H GLU A 4 3.537 10.045 -0.326 1.00 0.00 H new ATOM 0 HA GLU A 4 2.994 7.148 -0.391 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.510 8.547 1.608 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.378 9.469 0.638 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.032 7.542 0.312 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.160 6.476 1.031 1.00 0.00 H new ATOM 64 N ASN A 5 1.751 7.195 -2.464 1.00 0.00 N ATOM 65 CA ASN A 5 1.099 7.183 -3.742 1.00 0.00 C ATOM 66 C ASN A 5 0.306 5.909 -3.867 1.00 0.00 C ATOM 67 O ASN A 5 0.452 5.006 -3.041 1.00 0.00 O ATOM 68 CB ASN A 5 2.160 7.310 -4.863 1.00 0.00 C ATOM 69 CG ASN A 5 1.575 7.500 -6.259 1.00 0.00 C ATOM 70 OD1 ASN A 5 1.348 6.543 -6.996 1.00 0.00 O ATOM 71 ND2 ASN A 5 1.326 8.723 -6.622 1.00 0.00 N ATOM 0 H ASN A 5 2.133 6.294 -2.177 1.00 0.00 H new ATOM 0 HA ASN A 5 0.415 8.026 -3.836 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.812 8.154 -4.637 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.783 6.416 -4.861 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.930 8.911 -7.543 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.526 9.495 -5.986 1.00 0.00 H new ATOM 78 N LEU A 6 -0.532 5.841 -4.860 1.00 0.00 N ATOM 79 CA LEU A 6 -1.366 4.702 -5.081 1.00 0.00 C ATOM 80 C LEU A 6 -0.568 3.473 -5.435 1.00 0.00 C ATOM 81 O LEU A 6 0.425 3.544 -6.175 1.00 0.00 O ATOM 82 CB LEU A 6 -2.396 4.985 -6.166 1.00 0.00 C ATOM 83 CG LEU A 6 -3.444 6.022 -5.816 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.421 6.211 -6.948 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.181 5.599 -4.593 1.00 0.00 C ATOM 0 H LEU A 6 -0.655 6.586 -5.546 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.883 4.503 -4.142 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.872 5.312 -7.064 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.902 4.052 -6.415 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.936 6.970 -5.635 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.161 6.961 -6.668 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.887 6.543 -7.838 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.923 5.266 -7.157 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.934 6.347 -4.345 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.668 4.641 -4.775 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.481 5.499 -3.763 1.00 0.00 H new ATOM 97 N ALA A 7 -0.998 2.370 -4.886 1.00 0.00 N ATOM 98 CA ALA A 7 -0.413 1.073 -5.141 1.00 0.00 C ATOM 99 C ALA A 7 -0.552 0.720 -6.625 1.00 0.00 C ATOM 100 O ALA A 7 -1.551 1.098 -7.276 1.00 0.00 O ATOM 101 CB ALA A 7 -1.093 0.047 -4.263 1.00 0.00 C ATOM 0 H ALA A 7 -1.782 2.343 -4.234 1.00 0.00 H new ATOM 0 HA ALA A 7 0.651 1.086 -4.903 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.659 -0.935 -4.448 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.953 0.314 -3.216 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.158 0.021 -4.492 1.00 0.00 H new ATOM 107 N ASP A 8 0.411 0.018 -7.153 1.00 0.00 N ATOM 108 CA ASP A 8 0.447 -0.257 -8.577 1.00 0.00 C ATOM 109 C ASP A 8 -0.077 -1.639 -8.900 1.00 0.00 C ATOM 110 O ASP A 8 -0.892 -1.801 -9.808 1.00 0.00 O ATOM 111 CB ASP A 8 1.866 -0.086 -9.136 1.00 0.00 C ATOM 112 CG ASP A 8 1.945 -0.318 -10.636 1.00 0.00 C ATOM 113 OD1 ASP A 8 1.674 0.628 -11.423 1.00 0.00 O ATOM 114 OD2 ASP A 8 2.311 -1.420 -11.067 1.00 0.00 O ATOM 0 H ASP A 8 1.187 -0.379 -6.624 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.209 0.469 -9.056 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.221 0.920 -8.910 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.536 -0.781 -8.630 1.00 0.00 H new ATOM 119 N THR A 9 0.339 -2.624 -8.154 1.00 0.00 N ATOM 120 CA THR A 9 -0.054 -3.972 -8.453 1.00 0.00 C ATOM 121 C THR A 9 -1.132 -4.497 -7.537 1.00 0.00 C ATOM 122 O THR A 9 -1.714 -5.552 -7.811 1.00 0.00 O ATOM 123 CB THR A 9 1.143 -4.940 -8.535 1.00 0.00 C ATOM 124 OG1 THR A 9 2.071 -4.691 -7.463 1.00 0.00 O ATOM 125 CG2 THR A 9 1.845 -4.810 -9.873 1.00 0.00 C ATOM 0 H THR A 9 0.946 -2.520 -7.341 1.00 0.00 H new ATOM 0 HA THR A 9 -0.493 -3.924 -9.450 1.00 0.00 H new ATOM 0 HB THR A 9 0.763 -5.957 -8.438 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.716 -5.064 -6.629 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.687 -5.501 -9.911 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.146 -5.045 -10.675 1.00 0.00 H new ATOM 0 HG23 THR A 9 2.208 -3.790 -9.996 1.00 0.00 H new ATOM 133 N TYR A 10 -1.394 -3.789 -6.442 1.00 0.00 N ATOM 134 CA TYR A 10 -2.475 -4.183 -5.563 1.00 0.00 C ATOM 135 C TYR A 10 -3.791 -4.014 -6.298 1.00 0.00 C ATOM 136 O TYR A 10 -4.190 -2.893 -6.657 1.00 0.00 O ATOM 137 CB TYR A 10 -2.477 -3.391 -4.247 1.00 0.00 C ATOM 138 CG TYR A 10 -3.598 -3.799 -3.306 1.00 0.00 C ATOM 139 CD1 TYR A 10 -3.491 -4.932 -2.512 1.00 0.00 C ATOM 140 CD2 TYR A 10 -4.764 -3.059 -3.227 1.00 0.00 C ATOM 141 CE1 TYR A 10 -4.517 -5.312 -1.671 1.00 0.00 C ATOM 142 CE2 TYR A 10 -5.787 -3.430 -2.389 1.00 0.00 C ATOM 143 CZ TYR A 10 -5.664 -4.552 -1.617 1.00 0.00 C ATOM 144 OH TYR A 10 -6.692 -4.921 -0.789 1.00 0.00 O ATOM 0 H TYR A 10 -0.881 -2.957 -6.151 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.333 -5.229 -5.290 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.520 -3.531 -3.744 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.567 -2.328 -4.470 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.590 -5.526 -2.553 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.872 -2.173 -3.835 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.421 -6.198 -1.061 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.688 -2.836 -2.340 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.547 -4.676 -1.200 1.00 0.00 H new ATOM 154 N LYS A 11 -4.440 -5.107 -6.547 1.00 0.00 N ATOM 155 CA LYS A 11 -5.649 -5.098 -7.303 1.00 0.00 C ATOM 156 C LYS A 11 -6.856 -5.226 -6.406 1.00 0.00 C ATOM 157 O LYS A 11 -6.911 -6.101 -5.519 1.00 0.00 O ATOM 158 CB LYS A 11 -5.600 -6.176 -8.383 1.00 0.00 C ATOM 159 CG LYS A 11 -4.557 -5.879 -9.462 1.00 0.00 C ATOM 160 CD LYS A 11 -4.394 -7.016 -10.457 1.00 0.00 C ATOM 161 CE LYS A 11 -3.714 -8.227 -9.829 1.00 0.00 C ATOM 162 NZ LYS A 11 -3.593 -9.339 -10.788 1.00 0.00 N ATOM 0 H LYS A 11 -4.145 -6.031 -6.231 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.746 -4.136 -7.806 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.377 -7.138 -7.922 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.582 -6.266 -8.847 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.843 -4.973 -9.997 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.597 -5.679 -8.987 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.372 -7.307 -10.840 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.808 -6.672 -11.309 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.724 -7.944 -9.472 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.284 -8.555 -8.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.126 -10.146 -10.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.540 -9.625 -11.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.028 -9.033 -11.605 1.00 0.00 H new ATOM 176 N GLY A 12 -7.806 -4.356 -6.623 1.00 0.00 N ATOM 177 CA GLY A 12 -8.999 -4.320 -5.828 1.00 0.00 C ATOM 178 C GLY A 12 -8.889 -3.272 -4.738 1.00 0.00 C ATOM 179 O GLY A 12 -7.825 -2.649 -4.588 1.00 0.00 O ATOM 0 H GLY A 12 -7.772 -3.651 -7.359 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.858 -4.102 -6.463 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.173 -5.299 -5.381 1.00 0.00 H new ATOM 183 N PRO A 13 -9.957 -3.018 -3.988 1.00 0.00 N ATOM 184 CA PRO A 13 -9.925 -2.078 -2.888 1.00 0.00 C ATOM 185 C PRO A 13 -9.366 -2.720 -1.615 1.00 0.00 C ATOM 186 O PRO A 13 -9.123 -3.943 -1.554 1.00 0.00 O ATOM 187 CB PRO A 13 -11.406 -1.691 -2.681 1.00 0.00 C ATOM 188 CG PRO A 13 -12.188 -2.482 -3.688 1.00 0.00 C ATOM 189 CD PRO A 13 -11.290 -3.588 -4.163 1.00 0.00 C ATOM 0 HA PRO A 13 -9.282 -1.224 -3.102 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.731 -1.922 -1.667 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.553 -0.621 -2.827 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -13.096 -2.886 -3.241 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.497 -1.850 -4.521 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.422 -4.497 -3.576 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -11.485 -3.849 -5.203 1.00 0.00 H new ATOM 197 N CYS A 14 -9.134 -1.911 -0.626 1.00 0.00 N ATOM 198 CA CYS A 14 -8.667 -2.377 0.644 1.00 0.00 C ATOM 199 C CYS A 14 -9.830 -2.860 1.481 1.00 0.00 C ATOM 200 O CYS A 14 -10.720 -2.080 1.849 1.00 0.00 O ATOM 201 CB CYS A 14 -7.912 -1.276 1.390 1.00 0.00 C ATOM 202 SG CYS A 14 -7.449 -1.734 3.098 1.00 0.00 S ATOM 0 H CYS A 14 -9.265 -0.901 -0.678 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.981 -3.205 0.468 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.010 -1.024 0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.530 -0.378 1.418 1.00 0.00 H new ATOM 207 N PHE A 15 -9.858 -4.136 1.735 1.00 0.00 N ATOM 208 CA PHE A 15 -10.857 -4.715 2.586 1.00 0.00 C ATOM 209 C PHE A 15 -10.278 -4.871 3.973 1.00 0.00 C ATOM 210 O PHE A 15 -10.934 -4.588 4.978 1.00 0.00 O ATOM 211 CB PHE A 15 -11.320 -6.059 2.038 1.00 0.00 C ATOM 212 CG PHE A 15 -11.924 -5.968 0.670 1.00 0.00 C ATOM 213 CD1 PHE A 15 -13.205 -5.486 0.500 1.00 0.00 C ATOM 214 CD2 PHE A 15 -11.215 -6.370 -0.446 1.00 0.00 C ATOM 215 CE1 PHE A 15 -13.767 -5.406 -0.751 1.00 0.00 C ATOM 216 CE2 PHE A 15 -11.770 -6.292 -1.701 1.00 0.00 C ATOM 217 CZ PHE A 15 -13.050 -5.810 -1.854 1.00 0.00 C ATOM 0 H PHE A 15 -9.188 -4.806 1.357 1.00 0.00 H new ATOM 0 HA PHE A 15 -11.728 -4.061 2.625 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.471 -6.742 2.008 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.051 -6.489 2.722 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -13.773 -5.167 1.361 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -10.211 -6.751 -0.330 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -14.771 -5.026 -0.869 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -11.203 -6.608 -2.564 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.491 -5.749 -2.838 1.00 0.00 H new ATOM 227 N THR A 16 -9.050 -5.305 4.017 1.00 0.00 N ATOM 228 CA THR A 16 -8.320 -5.441 5.236 1.00 0.00 C ATOM 229 C THR A 16 -6.992 -4.707 5.058 1.00 0.00 C ATOM 230 O THR A 16 -6.235 -4.999 4.117 1.00 0.00 O ATOM 231 CB THR A 16 -8.071 -6.934 5.552 1.00 0.00 C ATOM 232 OG1 THR A 16 -9.327 -7.645 5.523 1.00 0.00 O ATOM 233 CG2 THR A 16 -7.444 -7.098 6.929 1.00 0.00 C ATOM 0 H THR A 16 -8.522 -5.578 3.188 1.00 0.00 H new ATOM 0 HA THR A 16 -8.883 -5.018 6.068 1.00 0.00 H new ATOM 0 HB THR A 16 -7.389 -7.336 4.803 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.171 -8.592 5.721 1.00 0.00 H new ATOM 0 HG21 THR A 16 -7.278 -8.156 7.129 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.491 -6.569 6.960 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.113 -6.686 7.685 1.00 0.00 H new ATOM 241 N THR A 17 -6.727 -3.749 5.923 1.00 0.00 N ATOM 242 CA THR A 17 -5.540 -2.923 5.833 1.00 0.00 C ATOM 243 C THR A 17 -4.248 -3.750 5.879 1.00 0.00 C ATOM 244 O THR A 17 -3.299 -3.453 5.159 1.00 0.00 O ATOM 245 CB THR A 17 -5.579 -1.841 6.922 1.00 0.00 C ATOM 246 OG1 THR A 17 -6.811 -1.107 6.750 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.399 -0.878 6.805 1.00 0.00 C ATOM 0 H THR A 17 -7.332 -3.520 6.712 1.00 0.00 H new ATOM 0 HA THR A 17 -5.537 -2.432 4.860 1.00 0.00 H new ATOM 0 HB THR A 17 -5.519 -2.312 7.903 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.857 -0.755 5.837 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.462 -0.127 7.593 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.466 -1.432 6.906 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.426 -0.386 5.833 1.00 0.00 H new ATOM 255 N GLY A 18 -4.258 -4.817 6.662 1.00 0.00 N ATOM 256 CA GLY A 18 -3.111 -5.694 6.767 1.00 0.00 C ATOM 257 C GLY A 18 -2.732 -6.323 5.437 1.00 0.00 C ATOM 258 O GLY A 18 -1.556 -6.462 5.141 1.00 0.00 O ATOM 0 H GLY A 18 -5.054 -5.095 7.236 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.262 -5.130 7.153 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.326 -6.482 7.489 1.00 0.00 H new ATOM 262 N SER A 19 -3.730 -6.670 4.635 1.00 0.00 N ATOM 263 CA SER A 19 -3.524 -7.271 3.328 1.00 0.00 C ATOM 264 C SER A 19 -2.982 -6.240 2.332 1.00 0.00 C ATOM 265 O SER A 19 -2.114 -6.544 1.511 1.00 0.00 O ATOM 266 CB SER A 19 -4.846 -7.834 2.840 1.00 0.00 C ATOM 267 OG SER A 19 -5.400 -8.692 3.821 1.00 0.00 O ATOM 0 H SER A 19 -4.712 -6.540 4.877 1.00 0.00 H new ATOM 0 HA SER A 19 -2.787 -8.070 3.409 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.539 -7.021 2.623 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.696 -8.381 1.909 1.00 0.00 H new ATOM 0 HG SER A 19 -6.254 -9.049 3.499 1.00 0.00 H new ATOM 273 N CYS A 20 -3.493 -5.028 2.426 1.00 0.00 N ATOM 274 CA CYS A 20 -3.039 -3.919 1.594 1.00 0.00 C ATOM 275 C CYS A 20 -1.582 -3.614 1.921 1.00 0.00 C ATOM 276 O CYS A 20 -0.709 -3.549 1.035 1.00 0.00 O ATOM 277 CB CYS A 20 -3.922 -2.694 1.865 1.00 0.00 C ATOM 278 SG CYS A 20 -3.350 -1.151 1.108 1.00 0.00 S ATOM 0 H CYS A 20 -4.235 -4.779 3.080 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.115 -4.181 0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.929 -2.905 1.506 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.992 -2.547 2.943 1.00 0.00 H new ATOM 283 N ASP A 21 -1.328 -3.502 3.211 1.00 0.00 N ATOM 284 CA ASP A 21 -0.014 -3.245 3.757 1.00 0.00 C ATOM 285 C ASP A 21 0.936 -4.370 3.372 1.00 0.00 C ATOM 286 O ASP A 21 2.073 -4.132 2.981 1.00 0.00 O ATOM 287 CB ASP A 21 -0.138 -3.119 5.279 1.00 0.00 C ATOM 288 CG ASP A 21 1.145 -2.800 5.983 1.00 0.00 C ATOM 289 OD1 ASP A 21 1.699 -1.702 5.773 1.00 0.00 O ATOM 290 OD2 ASP A 21 1.586 -3.605 6.820 1.00 0.00 O ATOM 0 H ASP A 21 -2.051 -3.590 3.925 1.00 0.00 H new ATOM 0 HA ASP A 21 0.392 -2.317 3.354 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.866 -2.341 5.508 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.533 -4.053 5.677 1.00 0.00 H new ATOM 295 N ASP A 22 0.419 -5.584 3.417 1.00 0.00 N ATOM 296 CA ASP A 22 1.160 -6.797 3.063 1.00 0.00 C ATOM 297 C ASP A 22 1.647 -6.730 1.623 1.00 0.00 C ATOM 298 O ASP A 22 2.849 -6.829 1.366 1.00 0.00 O ATOM 299 CB ASP A 22 0.260 -8.029 3.252 1.00 0.00 C ATOM 300 CG ASP A 22 0.924 -9.335 2.912 1.00 0.00 C ATOM 301 OD1 ASP A 22 1.565 -9.935 3.792 1.00 0.00 O ATOM 302 OD2 ASP A 22 0.788 -9.804 1.773 1.00 0.00 O ATOM 0 H ASP A 22 -0.543 -5.766 3.704 1.00 0.00 H new ATOM 0 HA ASP A 22 2.028 -6.877 3.718 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.076 -8.064 4.288 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.629 -7.914 2.632 1.00 0.00 H new ATOM 307 N HIS A 23 0.722 -6.488 0.700 1.00 0.00 N ATOM 308 CA HIS A 23 1.036 -6.444 -0.719 1.00 0.00 C ATOM 309 C HIS A 23 2.051 -5.339 -1.024 1.00 0.00 C ATOM 310 O HIS A 23 3.073 -5.592 -1.673 1.00 0.00 O ATOM 311 CB HIS A 23 -0.247 -6.253 -1.560 1.00 0.00 C ATOM 312 CG HIS A 23 -0.025 -6.322 -3.056 1.00 0.00 C ATOM 313 ND1 HIS A 23 -0.399 -7.389 -3.840 1.00 0.00 N ATOM 314 CD2 HIS A 23 0.552 -5.430 -3.898 1.00 0.00 C ATOM 315 CE1 HIS A 23 -0.040 -7.129 -5.099 1.00 0.00 C ATOM 316 NE2 HIS A 23 0.548 -5.946 -5.189 1.00 0.00 N ATOM 0 H HIS A 23 -0.260 -6.318 0.915 1.00 0.00 H new ATOM 0 HA HIS A 23 1.485 -7.399 -0.992 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.971 -7.017 -1.276 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.689 -5.287 -1.314 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -0.870 -8.234 -3.515 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.952 -4.469 -3.611 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.207 -7.795 -5.933 1.00 0.00 H new ATOM 324 N CYS A 24 1.792 -4.142 -0.539 1.00 0.00 N ATOM 325 CA CYS A 24 2.674 -3.020 -0.801 1.00 0.00 C ATOM 326 C CYS A 24 4.093 -3.237 -0.266 1.00 0.00 C ATOM 327 O CYS A 24 5.054 -2.846 -0.904 1.00 0.00 O ATOM 328 CB CYS A 24 2.062 -1.690 -0.337 1.00 0.00 C ATOM 329 SG CYS A 24 0.608 -1.189 -1.325 1.00 0.00 S ATOM 0 H CYS A 24 0.980 -3.920 0.037 1.00 0.00 H new ATOM 0 HA CYS A 24 2.778 -2.956 -1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.771 -1.776 0.710 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.820 -0.908 -0.394 1.00 0.00 H new ATOM 334 N LYS A 25 4.233 -3.898 0.865 1.00 0.00 N ATOM 335 CA LYS A 25 5.566 -4.158 1.409 1.00 0.00 C ATOM 336 C LYS A 25 6.229 -5.355 0.714 1.00 0.00 C ATOM 337 O LYS A 25 7.391 -5.293 0.315 1.00 0.00 O ATOM 338 CB LYS A 25 5.502 -4.417 2.910 1.00 0.00 C ATOM 339 CG LYS A 25 4.929 -3.265 3.719 1.00 0.00 C ATOM 340 CD LYS A 25 4.821 -3.605 5.205 1.00 0.00 C ATOM 341 CE LYS A 25 4.055 -4.898 5.420 1.00 0.00 C ATOM 342 NZ LYS A 25 3.717 -5.136 6.833 1.00 0.00 N ATOM 0 H LYS A 25 3.461 -4.262 1.423 1.00 0.00 H new ATOM 0 HA LYS A 25 6.167 -3.268 1.225 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.898 -5.307 3.088 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.506 -4.636 3.272 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.560 -2.385 3.594 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.942 -3.007 3.334 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.819 -3.696 5.633 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.321 -2.792 5.731 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.138 -4.873 4.832 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.650 -5.733 5.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.694 -6.159 7.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.434 -4.691 7.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.784 -4.726 7.041 1.00 0.00 H new ATOM 356 N ASN A 26 5.478 -6.425 0.550 1.00 0.00 N ATOM 357 CA ASN A 26 6.017 -7.681 0.009 1.00 0.00 C ATOM 358 C ASN A 26 6.203 -7.642 -1.488 1.00 0.00 C ATOM 359 O ASN A 26 7.304 -7.863 -1.996 1.00 0.00 O ATOM 360 CB ASN A 26 5.129 -8.884 0.368 1.00 0.00 C ATOM 361 CG ASN A 26 5.027 -9.163 1.852 1.00 0.00 C ATOM 362 OD1 ASN A 26 5.928 -8.848 2.636 1.00 0.00 O ATOM 363 ND2 ASN A 26 3.939 -9.746 2.250 1.00 0.00 N ATOM 0 H ASN A 26 4.485 -6.461 0.782 1.00 0.00 H new ATOM 0 HA ASN A 26 6.996 -7.798 0.475 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.128 -8.712 -0.027 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.520 -9.771 -0.130 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.807 -9.959 3.239 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.216 -9.992 1.574 1.00 0.00 H new ATOM 370 N LYS A 27 5.141 -7.351 -2.192 1.00 0.00 N ATOM 371 CA LYS A 27 5.143 -7.397 -3.636 1.00 0.00 C ATOM 372 C LYS A 27 5.684 -6.109 -4.231 1.00 0.00 C ATOM 373 O LYS A 27 6.535 -6.137 -5.119 1.00 0.00 O ATOM 374 CB LYS A 27 3.719 -7.685 -4.151 1.00 0.00 C ATOM 375 CG LYS A 27 3.571 -7.758 -5.667 1.00 0.00 C ATOM 376 CD LYS A 27 4.426 -8.857 -6.273 1.00 0.00 C ATOM 377 CE LYS A 27 4.236 -8.917 -7.773 1.00 0.00 C ATOM 378 NZ LYS A 27 5.137 -9.892 -8.418 1.00 0.00 N ATOM 0 H LYS A 27 4.248 -7.075 -1.783 1.00 0.00 H new ATOM 0 HA LYS A 27 5.804 -8.203 -3.954 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.381 -8.630 -3.725 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.052 -6.909 -3.775 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.525 -7.932 -5.921 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.850 -6.799 -6.104 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.476 -8.677 -6.041 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.161 -9.817 -5.829 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.202 -9.181 -7.995 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.411 -7.929 -8.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.968 -9.895 -9.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.125 -9.628 -8.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.954 -10.841 -8.034 1.00 0.00 H new ATOM 392 N GLU A 28 5.221 -4.986 -3.737 1.00 0.00 N ATOM 393 CA GLU A 28 5.636 -3.724 -4.317 1.00 0.00 C ATOM 394 C GLU A 28 6.923 -3.177 -3.722 1.00 0.00 C ATOM 395 O GLU A 28 7.507 -2.252 -4.270 1.00 0.00 O ATOM 396 CB GLU A 28 4.516 -2.692 -4.313 1.00 0.00 C ATOM 397 CG GLU A 28 3.315 -3.144 -5.108 1.00 0.00 C ATOM 398 CD GLU A 28 2.384 -2.027 -5.503 1.00 0.00 C ATOM 399 OE1 GLU A 28 1.165 -2.250 -5.565 1.00 0.00 O ATOM 400 OE2 GLU A 28 2.868 -0.921 -5.828 1.00 0.00 O ATOM 0 H GLU A 28 4.572 -4.915 -2.953 1.00 0.00 H new ATOM 0 HA GLU A 28 5.866 -3.943 -5.360 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.214 -2.492 -3.285 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.888 -1.754 -4.724 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.659 -3.652 -6.009 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.759 -3.876 -4.522 1.00 0.00 H new ATOM 407 N HIS A 29 7.373 -3.772 -2.617 1.00 0.00 N ATOM 408 CA HIS A 29 8.629 -3.373 -1.942 1.00 0.00 C ATOM 409 C HIS A 29 8.579 -1.916 -1.475 1.00 0.00 C ATOM 410 O HIS A 29 9.582 -1.188 -1.511 1.00 0.00 O ATOM 411 CB HIS A 29 9.858 -3.606 -2.854 1.00 0.00 C ATOM 412 CG HIS A 29 10.119 -5.043 -3.187 1.00 0.00 C ATOM 413 ND1 HIS A 29 10.044 -5.571 -4.459 1.00 0.00 N ATOM 414 CD2 HIS A 29 10.504 -6.056 -2.387 1.00 0.00 C ATOM 415 CE1 HIS A 29 10.383 -6.860 -4.397 1.00 0.00 C ATOM 416 NE2 HIS A 29 10.675 -7.212 -3.153 1.00 0.00 N ATOM 0 H HIS A 29 6.886 -4.542 -2.158 1.00 0.00 H new ATOM 0 HA HIS A 29 8.733 -4.006 -1.061 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.717 -3.051 -3.781 1.00 0.00 H new ATOM 0 HB3 HIS A 29 10.741 -3.193 -2.366 1.00 0.00 H new ATOM 0 HD2 HIS A 29 10.657 -5.986 -1.320 1.00 0.00 H new ATOM 0 HE1 HIS A 29 10.415 -7.527 -5.246 1.00 0.00 H new ATOM 0 HE2 HIS A 29 10.964 -8.133 -2.824 1.00 0.00 H new ATOM 424 N LEU A 30 7.433 -1.507 -1.014 1.00 0.00 N ATOM 425 CA LEU A 30 7.244 -0.166 -0.519 1.00 0.00 C ATOM 426 C LEU A 30 7.437 -0.181 0.995 1.00 0.00 C ATOM 427 O LEU A 30 7.734 -1.238 1.562 1.00 0.00 O ATOM 428 CB LEU A 30 5.842 0.344 -0.894 1.00 0.00 C ATOM 429 CG LEU A 30 5.429 0.160 -2.371 1.00 0.00 C ATOM 430 CD1 LEU A 30 4.080 0.786 -2.649 1.00 0.00 C ATOM 431 CD2 LEU A 30 6.487 0.679 -3.341 1.00 0.00 C ATOM 0 H LEU A 30 6.599 -2.092 -0.969 1.00 0.00 H new ATOM 0 HA LEU A 30 7.971 0.510 -0.969 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.111 -0.166 -0.266 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.786 1.405 -0.651 1.00 0.00 H new ATOM 0 HG LEU A 30 5.344 -0.914 -2.539 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.820 0.639 -3.697 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.325 0.318 -2.018 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.123 1.853 -2.432 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.148 0.526 -4.365 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.649 1.743 -3.168 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.421 0.139 -3.184 1.00 0.00 H new ATOM 443 N ARG A 31 7.270 0.952 1.652 1.00 0.00 N ATOM 444 CA ARG A 31 7.480 1.018 3.092 1.00 0.00 C ATOM 445 C ARG A 31 6.332 0.333 3.817 1.00 0.00 C ATOM 446 O ARG A 31 6.543 -0.588 4.595 1.00 0.00 O ATOM 447 CB ARG A 31 7.606 2.474 3.579 1.00 0.00 C ATOM 448 CG ARG A 31 7.860 2.597 5.079 1.00 0.00 C ATOM 449 CD ARG A 31 7.830 4.043 5.551 1.00 0.00 C ATOM 450 NE ARG A 31 8.133 4.141 6.987 1.00 0.00 N ATOM 451 CZ ARG A 31 7.702 5.099 7.822 1.00 0.00 C ATOM 452 NH1 ARG A 31 6.930 6.088 7.388 1.00 0.00 N ATOM 453 NH2 ARG A 31 8.068 5.071 9.095 1.00 0.00 N ATOM 0 H ARG A 31 6.992 1.833 1.219 1.00 0.00 H new ATOM 0 HA ARG A 31 8.415 0.504 3.316 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.420 2.959 3.040 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.692 3.012 3.328 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.108 2.024 5.621 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.829 2.158 5.319 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.553 4.628 4.983 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.848 4.472 5.354 1.00 0.00 H new ATOM 0 HE ARG A 31 8.726 3.413 7.385 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.656 6.128 6.406 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.611 6.808 8.036 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.674 4.324 9.435 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.744 5.796 9.735 1.00 0.00 H new ATOM 467 N SER A 32 5.135 0.768 3.528 1.00 0.00 N ATOM 468 CA SER A 32 3.946 0.265 4.164 1.00 0.00 C ATOM 469 C SER A 32 2.749 0.563 3.265 1.00 0.00 C ATOM 470 O SER A 32 2.883 1.327 2.289 1.00 0.00 O ATOM 471 CB SER A 32 3.799 0.955 5.532 1.00 0.00 C ATOM 472 OG SER A 32 3.960 2.373 5.407 1.00 0.00 O ATOM 0 H SER A 32 4.955 1.493 2.833 1.00 0.00 H new ATOM 0 HA SER A 32 4.004 -0.812 4.318 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.819 0.732 5.953 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.542 0.560 6.225 1.00 0.00 H new ATOM 0 HG SER A 32 3.861 2.792 6.287 1.00 0.00 H new ATOM 478 N GLY A 33 1.614 -0.024 3.562 1.00 0.00 N ATOM 479 CA GLY A 33 0.424 0.225 2.783 1.00 0.00 C ATOM 480 C GLY A 33 -0.682 0.743 3.653 1.00 0.00 C ATOM 481 O GLY A 33 -0.900 0.231 4.756 1.00 0.00 O ATOM 0 H GLY A 33 1.489 -0.676 4.336 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.643 0.947 1.997 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.106 -0.695 2.292 1.00 0.00 H new ATOM 485 N ARG A 34 -1.363 1.760 3.199 1.00 0.00 N ATOM 486 CA ARG A 34 -2.385 2.389 3.995 1.00 0.00 C ATOM 487 C ARG A 34 -3.683 2.484 3.226 1.00 0.00 C ATOM 488 O ARG A 34 -3.700 2.732 2.010 1.00 0.00 O ATOM 489 CB ARG A 34 -1.928 3.778 4.431 1.00 0.00 C ATOM 490 CG ARG A 34 -0.639 3.776 5.238 1.00 0.00 C ATOM 491 CD ARG A 34 -0.195 5.178 5.561 1.00 0.00 C ATOM 492 NE ARG A 34 -1.176 5.888 6.375 1.00 0.00 N ATOM 493 CZ ARG A 34 -1.267 7.210 6.471 1.00 0.00 C ATOM 494 NH1 ARG A 34 -0.557 7.985 5.663 1.00 0.00 N ATOM 495 NH2 ARG A 34 -2.134 7.755 7.313 1.00 0.00 N ATOM 0 H ARG A 34 -1.228 2.174 2.276 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.557 1.777 4.880 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.790 4.399 3.546 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.717 4.240 5.025 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.786 3.217 6.162 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.143 3.264 4.677 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.758 5.144 6.089 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.027 5.727 4.635 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.841 5.328 6.909 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.060 7.566 4.967 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.628 9.000 5.738 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.731 7.159 7.887 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.204 8.770 7.387 1.00 0.00 H new ATOM 509 N CYS A 35 -4.762 2.313 3.922 1.00 0.00 N ATOM 510 CA CYS A 35 -6.059 2.349 3.318 1.00 0.00 C ATOM 511 C CYS A 35 -6.725 3.645 3.669 1.00 0.00 C ATOM 512 O CYS A 35 -7.129 3.872 4.819 1.00 0.00 O ATOM 513 CB CYS A 35 -6.879 1.164 3.791 1.00 0.00 C ATOM 514 SG CYS A 35 -6.007 -0.419 3.591 1.00 0.00 S ATOM 0 H CYS A 35 -4.770 2.144 4.928 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.971 2.284 2.234 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.137 1.302 4.841 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.816 1.131 3.235 1.00 0.00 H new ATOM 519 N ARG A 36 -6.794 4.510 2.702 1.00 0.00 N ATOM 520 CA ARG A 36 -7.375 5.812 2.875 1.00 0.00 C ATOM 521 C ARG A 36 -8.890 5.724 2.682 1.00 0.00 C ATOM 522 O ARG A 36 -9.410 4.644 2.386 1.00 0.00 O ATOM 523 CB ARG A 36 -6.754 6.776 1.882 1.00 0.00 C ATOM 524 CG ARG A 36 -5.226 6.869 1.950 1.00 0.00 C ATOM 525 CD ARG A 36 -4.684 7.351 3.294 1.00 0.00 C ATOM 526 NE ARG A 36 -5.119 8.706 3.646 1.00 0.00 N ATOM 527 CZ ARG A 36 -4.310 9.669 4.133 1.00 0.00 C ATOM 528 NH1 ARG A 36 -2.974 9.550 4.068 1.00 0.00 N ATOM 529 NH2 ARG A 36 -4.828 10.783 4.611 1.00 0.00 N ATOM 0 H ARG A 36 -6.446 4.332 1.760 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.178 6.179 3.882 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.042 6.474 0.875 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.173 7.768 2.049 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.804 5.888 1.732 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.880 7.545 1.168 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.004 6.661 4.075 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.595 7.322 3.269 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.104 8.937 3.513 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.556 8.721 3.645 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.377 10.288 4.441 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.839 10.916 4.612 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.217 11.512 4.980 1.00 0.00 H new ATOM 543 N ASP A 37 -9.571 6.848 2.805 1.00 0.00 N ATOM 544 CA ASP A 37 -11.054 6.923 2.757 1.00 0.00 C ATOM 545 C ASP A 37 -11.656 6.368 1.460 1.00 0.00 C ATOM 546 O ASP A 37 -12.753 5.814 1.463 1.00 0.00 O ATOM 547 CB ASP A 37 -11.525 8.362 2.968 1.00 0.00 C ATOM 548 CG ASP A 37 -13.033 8.489 2.977 1.00 0.00 C ATOM 549 OD1 ASP A 37 -13.618 8.857 1.936 1.00 0.00 O ATOM 550 OD2 ASP A 37 -13.658 8.229 4.027 1.00 0.00 O ATOM 0 H ASP A 37 -9.124 7.754 2.943 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.411 6.288 3.568 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -11.128 8.735 3.912 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -11.116 8.993 2.179 1.00 0.00 H new ATOM 555 N ASP A 38 -10.934 6.500 0.359 1.00 0.00 N ATOM 556 CA ASP A 38 -11.426 6.002 -0.945 1.00 0.00 C ATOM 557 C ASP A 38 -11.256 4.500 -1.066 1.00 0.00 C ATOM 558 O ASP A 38 -11.644 3.900 -2.069 1.00 0.00 O ATOM 559 CB ASP A 38 -10.723 6.680 -2.140 1.00 0.00 C ATOM 560 CG ASP A 38 -10.996 8.157 -2.260 1.00 0.00 C ATOM 561 OD1 ASP A 38 -10.029 8.958 -2.271 1.00 0.00 O ATOM 562 OD2 ASP A 38 -12.172 8.547 -2.339 1.00 0.00 O ATOM 0 H ASP A 38 -10.014 6.940 0.326 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.486 6.255 -0.977 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -9.648 6.527 -2.049 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -11.039 6.188 -3.060 1.00 0.00 H new ATOM 567 N PHE A 39 -10.634 3.902 -0.059 1.00 0.00 N ATOM 568 CA PHE A 39 -10.352 2.460 0.019 1.00 0.00 C ATOM 569 C PHE A 39 -9.331 1.976 -0.979 1.00 0.00 C ATOM 570 O PHE A 39 -9.006 0.792 -1.015 1.00 0.00 O ATOM 571 CB PHE A 39 -11.611 1.585 0.037 1.00 0.00 C ATOM 572 CG PHE A 39 -12.345 1.677 1.332 1.00 0.00 C ATOM 573 CD1 PHE A 39 -11.949 0.903 2.409 1.00 0.00 C ATOM 574 CD2 PHE A 39 -13.409 2.544 1.489 1.00 0.00 C ATOM 575 CE1 PHE A 39 -12.599 0.991 3.616 1.00 0.00 C ATOM 576 CE2 PHE A 39 -14.064 2.633 2.693 1.00 0.00 C ATOM 577 CZ PHE A 39 -13.657 1.857 3.757 1.00 0.00 C ATOM 0 H PHE A 39 -10.298 4.416 0.756 1.00 0.00 H new ATOM 0 HA PHE A 39 -9.886 2.337 0.997 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.272 1.887 -0.775 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -11.332 0.547 -0.147 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -11.119 0.221 2.299 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -13.728 3.156 0.659 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -12.280 0.383 4.450 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -14.897 3.311 2.806 1.00 0.00 H new ATOM 0 HZ PHE A 39 -14.171 1.930 4.704 1.00 0.00 H new ATOM 587 N ARG A 40 -8.814 2.874 -1.767 1.00 0.00 N ATOM 588 CA ARG A 40 -7.741 2.544 -2.643 1.00 0.00 C ATOM 589 C ARG A 40 -6.463 2.630 -1.816 1.00 0.00 C ATOM 590 O ARG A 40 -6.369 3.463 -0.895 1.00 0.00 O ATOM 591 CB ARG A 40 -7.689 3.499 -3.853 1.00 0.00 C ATOM 592 CG ARG A 40 -6.603 3.162 -4.854 1.00 0.00 C ATOM 593 CD ARG A 40 -6.829 1.821 -5.515 1.00 0.00 C ATOM 594 NE ARG A 40 -5.680 1.432 -6.321 1.00 0.00 N ATOM 595 CZ ARG A 40 -5.306 0.173 -6.543 1.00 0.00 C ATOM 596 NH1 ARG A 40 -6.107 -0.835 -6.195 1.00 0.00 N ATOM 597 NH2 ARG A 40 -4.160 -0.085 -7.162 1.00 0.00 N ATOM 0 H ARG A 40 -9.124 3.844 -1.817 1.00 0.00 H new ATOM 0 HA ARG A 40 -7.872 1.543 -3.055 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -8.654 3.482 -4.359 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.536 4.517 -3.494 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.562 3.939 -5.618 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.636 3.158 -4.351 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.016 1.064 -4.753 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.719 1.867 -6.143 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.124 2.175 -6.745 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.008 -0.643 -5.758 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -5.818 -1.798 -6.366 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.562 0.682 -7.469 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -3.877 -1.051 -7.330 1.00 0.00 H new ATOM 611 N CYS A 41 -5.528 1.779 -2.092 1.00 0.00 N ATOM 612 CA CYS A 41 -4.315 1.741 -1.331 1.00 0.00 C ATOM 613 C CYS A 41 -3.349 2.833 -1.689 1.00 0.00 C ATOM 614 O CYS A 41 -2.857 2.914 -2.821 1.00 0.00 O ATOM 615 CB CYS A 41 -3.650 0.383 -1.416 1.00 0.00 C ATOM 616 SG CYS A 41 -4.536 -0.904 -0.509 1.00 0.00 S ATOM 0 H CYS A 41 -5.580 1.094 -2.846 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.610 1.920 -0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.570 0.090 -2.463 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.634 0.458 -1.027 1.00 0.00 H new ATOM 621 N TRP A 42 -3.129 3.691 -0.739 1.00 0.00 N ATOM 622 CA TRP A 42 -2.107 4.687 -0.808 1.00 0.00 C ATOM 623 C TRP A 42 -0.986 4.159 0.029 1.00 0.00 C ATOM 624 O TRP A 42 -1.058 4.157 1.260 1.00 0.00 O ATOM 625 CB TRP A 42 -2.557 6.031 -0.234 1.00 0.00 C ATOM 626 CG TRP A 42 -3.058 7.068 -1.204 1.00 0.00 C ATOM 627 CD1 TRP A 42 -2.318 8.063 -1.766 1.00 0.00 C ATOM 628 CD2 TRP A 42 -4.400 7.249 -1.689 1.00 0.00 C ATOM 629 NE1 TRP A 42 -3.115 8.862 -2.552 1.00 0.00 N ATOM 630 CE2 TRP A 42 -4.389 8.381 -2.529 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.602 6.571 -1.503 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -5.534 8.847 -3.169 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.733 7.031 -2.140 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.694 8.159 -2.960 1.00 0.00 C ATOM 0 H TRP A 42 -3.669 3.717 0.126 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.832 4.868 -1.847 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.348 5.839 0.492 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.718 6.460 0.314 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.258 8.204 -1.616 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.802 9.683 -3.069 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.647 5.698 -0.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -5.506 9.719 -3.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.668 6.509 -2.002 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -7.601 8.495 -3.440 1.00 0.00 H new ATOM 645 N CYS A 43 -0.006 3.664 -0.602 1.00 0.00 N ATOM 646 CA CYS A 43 1.067 3.061 0.084 1.00 0.00 C ATOM 647 C CYS A 43 2.248 4.002 0.113 1.00 0.00 C ATOM 648 O CYS A 43 2.526 4.709 -0.869 1.00 0.00 O ATOM 649 CB CYS A 43 1.388 1.711 -0.561 1.00 0.00 C ATOM 650 SG CYS A 43 -0.042 0.560 -0.508 1.00 0.00 S ATOM 0 H CYS A 43 0.082 3.662 -1.618 1.00 0.00 H new ATOM 0 HA CYS A 43 0.798 2.864 1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.688 1.867 -1.597 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.236 1.258 -0.048 1.00 0.00 H new ATOM 655 N THR A 44 2.907 4.051 1.236 1.00 0.00 N ATOM 656 CA THR A 44 4.028 4.908 1.415 1.00 0.00 C ATOM 657 C THR A 44 5.223 4.241 0.754 1.00 0.00 C ATOM 658 O THR A 44 5.661 3.173 1.182 1.00 0.00 O ATOM 659 CB THR A 44 4.308 5.095 2.920 1.00 0.00 C ATOM 660 OG1 THR A 44 3.084 5.447 3.610 1.00 0.00 O ATOM 661 CG2 THR A 44 5.345 6.189 3.147 1.00 0.00 C ATOM 0 H THR A 44 2.674 3.490 2.055 1.00 0.00 H new ATOM 0 HA THR A 44 3.837 5.886 0.974 1.00 0.00 H new ATOM 0 HB THR A 44 4.696 4.155 3.313 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.631 6.168 3.125 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.526 6.303 4.216 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.275 5.918 2.648 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.976 7.130 2.739 1.00 0.00 H new ATOM 669 N LYS A 45 5.704 4.823 -0.300 1.00 0.00 N ATOM 670 CA LYS A 45 6.784 4.250 -1.036 1.00 0.00 C ATOM 671 C LYS A 45 8.021 5.097 -0.916 1.00 0.00 C ATOM 672 O LYS A 45 7.943 6.275 -0.552 1.00 0.00 O ATOM 673 CB LYS A 45 6.371 4.024 -2.493 1.00 0.00 C ATOM 674 CG LYS A 45 5.828 5.245 -3.210 1.00 0.00 C ATOM 675 CD LYS A 45 5.233 4.891 -4.565 1.00 0.00 C ATOM 676 CE LYS A 45 6.262 4.306 -5.519 1.00 0.00 C ATOM 677 NZ LYS A 45 5.661 3.963 -6.818 1.00 0.00 N ATOM 0 H LYS A 45 5.359 5.707 -0.673 1.00 0.00 H new ATOM 0 HA LYS A 45 7.027 3.276 -0.612 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.235 3.653 -3.045 1.00 0.00 H new ATOM 0 HB3 LYS A 45 5.614 3.240 -2.521 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.066 5.720 -2.592 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.628 5.973 -3.344 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.423 4.175 -4.426 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.796 5.785 -5.011 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.070 5.023 -5.669 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.705 3.414 -5.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.391 3.567 -7.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.907 3.261 -6.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.260 4.819 -7.252 1.00 0.00 H new ATOM 691 N ASN A 46 9.152 4.501 -1.173 1.00 0.00 N ATOM 692 CA ASN A 46 10.398 5.211 -1.097 1.00 0.00 C ATOM 693 C ASN A 46 10.623 5.928 -2.391 1.00 0.00 C ATOM 694 O ASN A 46 10.644 5.318 -3.470 1.00 0.00 O ATOM 695 CB ASN A 46 11.572 4.287 -0.747 1.00 0.00 C ATOM 696 CG ASN A 46 11.410 3.638 0.621 1.00 0.00 C ATOM 697 OD1 ASN A 46 11.796 4.209 1.639 1.00 0.00 O ATOM 698 ND2 ASN A 46 10.858 2.444 0.658 1.00 0.00 N ATOM 0 H ASN A 46 9.236 3.520 -1.438 1.00 0.00 H new ATOM 0 HA ASN A 46 10.342 5.937 -0.286 1.00 0.00 H new ATOM 0 HB2 ASN A 46 11.659 3.510 -1.507 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.500 4.859 -0.768 1.00 0.00 H new ATOM 0 HD21 ASN A 46 10.740 1.964 1.550 1.00 0.00 H new ATOM 0 HD22 ASN A 46 10.549 1.998 -0.206 1.00 0.00 H new ATOM 705 N CYS A 47 10.755 7.199 -2.297 1.00 0.00 N ATOM 706 CA CYS A 47 10.853 8.039 -3.438 1.00 0.00 C ATOM 707 C CYS A 47 12.101 8.876 -3.287 1.00 0.00 C ATOM 708 O CYS A 47 13.191 8.382 -3.639 1.00 0.00 O ATOM 709 CB CYS A 47 9.574 8.904 -3.527 1.00 0.00 C ATOM 710 SG CYS A 47 8.043 7.898 -3.366 1.00 0.00 S ATOM 711 OXT CYS A 47 12.031 9.992 -2.768 1.00 0.00 O ATOM 0 H CYS A 47 10.799 7.698 -1.408 1.00 0.00 H new ATOM 0 HA CYS A 47 10.929 7.468 -4.363 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.594 9.661 -2.743 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.561 9.433 -4.480 1.00 0.00 H new