USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 277 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= -0.22 X(o=-0.22,f=-0.22) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0.35) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0.023) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00132 USER MOD Single : A 26 ASN : amide:sc= -0.0251 X(o=-0.025,f=-0.45) USER MOD Single : A 31 TYR OH : rot -119:sc= 0.857 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0125 X(o=-0.012,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -90:sc= -0.101 USER MOD Single : A 45 SER OG : rot 82:sc= 0.664 USER MOD Single : A 46 GLN : amide:sc= 1.18 K(o=1.2,f=0) USER MOD Single : A 48 TYR OH : rot -100:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 10 N GLU A 2 -7.108 -5.766 0.227 1.00 0.00 N ATOM 11 CA GLU A 2 -7.326 -4.704 1.197 1.00 0.00 C ATOM 12 C GLU A 2 -6.826 -3.360 0.675 1.00 0.00 C ATOM 13 O GLU A 2 -7.428 -2.319 0.940 1.00 0.00 O ATOM 14 CB GLU A 2 -6.660 -5.081 2.532 1.00 0.00 C ATOM 15 CG GLU A 2 -5.138 -5.200 2.392 1.00 0.00 C ATOM 16 CD GLU A 2 -4.450 -6.031 3.472 1.00 0.00 C ATOM 17 OE1 GLU A 2 -4.902 -6.036 4.637 1.00 0.00 O ATOM 18 OE2 GLU A 2 -3.456 -6.701 3.111 1.00 0.00 O ATOM 0 HA GLU A 2 -8.398 -4.593 1.363 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -6.899 -4.328 3.283 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -7.068 -6.027 2.888 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -4.912 -5.638 1.420 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.709 -4.198 2.398 1.00 0.00 H new ATOM 25 N CYS A 3 -5.714 -3.375 -0.057 1.00 0.00 N ATOM 26 CA CYS A 3 -5.041 -2.159 -0.448 1.00 0.00 C ATOM 27 C CYS A 3 -5.795 -1.516 -1.613 1.00 0.00 C ATOM 28 O CYS A 3 -6.007 -0.299 -1.614 1.00 0.00 O ATOM 29 CB CYS A 3 -3.592 -2.492 -0.784 1.00 0.00 C ATOM 30 SG CYS A 3 -2.623 -1.052 -1.256 1.00 0.00 S ATOM 0 H CYS A 3 -5.265 -4.228 -0.389 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.031 -1.430 0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.126 -2.968 0.079 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.572 -3.217 -1.597 1.00 0.00 H new ATOM 35 N GLU A 4 -6.269 -2.340 -2.555 1.00 0.00 N ATOM 36 CA GLU A 4 -7.214 -1.932 -3.587 1.00 0.00 C ATOM 37 C GLU A 4 -8.504 -1.394 -2.953 1.00 0.00 C ATOM 38 O GLU A 4 -9.011 -0.362 -3.387 1.00 0.00 O ATOM 39 CB GLU A 4 -7.536 -3.112 -4.517 1.00 0.00 C ATOM 40 CG GLU A 4 -6.377 -3.504 -5.441 1.00 0.00 C ATOM 41 CD GLU A 4 -6.770 -4.604 -6.432 1.00 0.00 C ATOM 42 OE1 GLU A 4 -6.789 -5.805 -6.060 1.00 0.00 O ATOM 43 OE2 GLU A 4 -7.110 -4.299 -7.597 1.00 0.00 O ATOM 0 H GLU A 4 -6.000 -3.322 -2.618 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.756 -1.137 -4.175 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.814 -3.975 -3.912 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.404 -2.857 -5.126 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.041 -2.625 -5.991 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.535 -3.844 -4.839 1.00 0.00 H new ATOM 50 N GLN A 5 -9.049 -2.065 -1.934 1.00 0.00 N ATOM 51 CA GLN A 5 -10.301 -1.649 -1.303 1.00 0.00 C ATOM 52 C GLN A 5 -10.162 -0.321 -0.565 1.00 0.00 C ATOM 53 O GLN A 5 -11.114 0.464 -0.536 1.00 0.00 O ATOM 54 CB GLN A 5 -10.806 -2.773 -0.380 1.00 0.00 C ATOM 55 CG GLN A 5 -12.240 -2.552 0.121 1.00 0.00 C ATOM 56 CD GLN A 5 -13.247 -2.354 -1.015 1.00 0.00 C ATOM 57 OE1 GLN A 5 -13.470 -3.239 -1.845 1.00 0.00 O ATOM 58 NE2 GLN A 5 -13.885 -1.200 -1.080 1.00 0.00 N ATOM 0 H GLN A 5 -8.637 -2.905 -1.527 1.00 0.00 H new ATOM 0 HA GLN A 5 -11.042 -1.477 -2.083 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.758 -3.721 -0.915 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.138 -2.857 0.477 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.544 -3.408 0.724 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.261 -1.679 0.773 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.695 -0.473 -0.390 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.567 -1.036 -1.820 1.00 0.00 H new ATOM 67 N CYS A 6 -8.987 -0.038 -0.009 1.00 0.00 N ATOM 68 CA CYS A 6 -8.711 1.259 0.570 1.00 0.00 C ATOM 69 C CYS A 6 -8.559 2.321 -0.520 1.00 0.00 C ATOM 70 O CYS A 6 -9.022 3.440 -0.328 1.00 0.00 O ATOM 71 CB CYS A 6 -7.480 1.150 1.455 1.00 0.00 C ATOM 72 SG CYS A 6 -7.309 2.497 2.656 1.00 0.00 S ATOM 0 H CYS A 6 -8.212 -0.698 0.049 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.549 1.578 1.189 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.514 0.202 1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.592 1.127 0.823 1.00 0.00 H new ATOM 77 N PHE A 7 -8.004 1.991 -1.692 1.00 0.00 N ATOM 78 CA PHE A 7 -8.030 2.886 -2.850 1.00 0.00 C ATOM 79 C PHE A 7 -9.472 3.184 -3.285 1.00 0.00 C ATOM 80 O PHE A 7 -9.794 4.340 -3.568 1.00 0.00 O ATOM 81 CB PHE A 7 -7.189 2.311 -3.998 1.00 0.00 C ATOM 82 CG PHE A 7 -5.861 3.020 -4.170 1.00 0.00 C ATOM 83 CD1 PHE A 7 -4.789 2.764 -3.289 1.00 0.00 C ATOM 84 CD2 PHE A 7 -5.695 3.943 -5.223 1.00 0.00 C ATOM 85 CE1 PHE A 7 -3.561 3.417 -3.500 1.00 0.00 C ATOM 86 CE2 PHE A 7 -4.478 4.622 -5.393 1.00 0.00 C ATOM 87 CZ PHE A 7 -3.406 4.360 -4.527 1.00 0.00 C ATOM 0 H PHE A 7 -7.529 1.104 -1.862 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.582 3.837 -2.562 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.008 1.252 -3.814 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.755 2.381 -4.927 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.909 2.077 -2.465 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.511 4.129 -5.905 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.722 3.188 -2.860 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.367 5.344 -6.188 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.468 4.881 -4.650 1.00 0.00 H new ATOM 97 N SER A 8 -10.352 2.181 -3.273 1.00 0.00 N ATOM 98 CA SER A 8 -11.804 2.308 -3.395 1.00 0.00 C ATOM 99 C SER A 8 -12.471 3.026 -2.210 1.00 0.00 C ATOM 100 O SER A 8 -13.696 3.161 -2.184 1.00 0.00 O ATOM 101 CB SER A 8 -12.405 0.917 -3.608 1.00 0.00 C ATOM 102 OG SER A 8 -12.362 0.583 -4.981 1.00 0.00 O ATOM 0 H SER A 8 -10.056 1.210 -3.173 1.00 0.00 H new ATOM 0 HA SER A 8 -12.004 2.945 -4.256 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.852 0.179 -3.027 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.435 0.897 -3.251 1.00 0.00 H new ATOM 0 HG SER A 8 -12.746 -0.309 -5.113 1.00 0.00 H new ATOM 108 N ASP A 9 -11.707 3.484 -1.221 1.00 0.00 N ATOM 109 CA ASP A 9 -12.153 4.440 -0.209 1.00 0.00 C ATOM 110 C ASP A 9 -11.377 5.762 -0.322 1.00 0.00 C ATOM 111 O ASP A 9 -11.062 6.438 0.663 1.00 0.00 O ATOM 112 CB ASP A 9 -11.956 3.784 1.156 1.00 0.00 C ATOM 113 CG ASP A 9 -13.171 4.003 2.046 1.00 0.00 C ATOM 114 OD1 ASP A 9 -13.662 5.143 2.183 1.00 0.00 O ATOM 115 OD2 ASP A 9 -13.635 2.961 2.572 1.00 0.00 O ATOM 0 H ASP A 9 -10.737 3.194 -1.098 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.204 4.690 -0.352 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -11.782 2.716 1.028 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.069 4.196 1.637 1.00 0.00 H new ATOM 120 N GLY A 10 -11.083 6.167 -1.560 1.00 0.00 N ATOM 121 CA GLY A 10 -10.320 7.368 -1.863 1.00 0.00 C ATOM 122 C GLY A 10 -8.858 7.311 -1.416 1.00 0.00 C ATOM 123 O GLY A 10 -8.212 8.359 -1.375 1.00 0.00 O ATOM 0 H GLY A 10 -11.377 5.655 -2.392 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.353 7.544 -2.938 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.801 8.221 -1.385 1.00 0.00 H new ATOM 127 N GLY A 11 -8.356 6.126 -1.067 1.00 0.00 N ATOM 128 CA GLY A 11 -6.996 5.862 -0.642 1.00 0.00 C ATOM 129 C GLY A 11 -5.968 6.394 -1.624 1.00 0.00 C ATOM 130 O GLY A 11 -6.134 6.223 -2.827 1.00 0.00 O ATOM 0 H GLY A 11 -8.927 5.281 -1.077 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.829 6.315 0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.858 4.787 -0.523 1.00 0.00 H new ATOM 134 N ASP A 12 -4.873 6.943 -1.098 1.00 0.00 N ATOM 135 CA ASP A 12 -3.700 7.346 -1.854 1.00 0.00 C ATOM 136 C ASP A 12 -2.493 6.585 -1.292 1.00 0.00 C ATOM 137 O ASP A 12 -2.152 5.503 -1.766 1.00 0.00 O ATOM 138 CB ASP A 12 -3.470 8.869 -1.834 1.00 0.00 C ATOM 139 CG ASP A 12 -3.771 9.652 -0.545 1.00 0.00 C ATOM 140 OD1 ASP A 12 -3.482 9.173 0.579 1.00 0.00 O ATOM 141 OD2 ASP A 12 -4.188 10.828 -0.662 1.00 0.00 O ATOM 0 H ASP A 12 -4.781 7.123 -0.098 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.850 7.095 -2.904 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.426 9.047 -2.091 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.073 9.303 -2.631 1.00 0.00 H new ATOM 146 N CYS A 13 -1.868 7.109 -0.245 1.00 0.00 N ATOM 147 CA CYS A 13 -0.674 6.617 0.415 1.00 0.00 C ATOM 148 C CYS A 13 -0.867 6.938 1.891 1.00 0.00 C ATOM 149 O CYS A 13 -1.028 6.020 2.703 1.00 0.00 O ATOM 150 CB CYS A 13 0.550 7.276 -0.257 1.00 0.00 C ATOM 151 SG CYS A 13 2.171 7.325 0.568 1.00 0.00 S ATOM 0 H CYS A 13 -2.216 7.960 0.198 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.501 5.544 0.328 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.696 6.774 -1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.274 8.307 -0.477 1.00 0.00 H new ATOM 156 N THR A 14 -0.955 8.228 2.235 1.00 0.00 N ATOM 157 CA THR A 14 -1.228 8.640 3.602 1.00 0.00 C ATOM 158 C THR A 14 -2.599 8.134 4.064 1.00 0.00 C ATOM 159 O THR A 14 -2.662 7.540 5.137 1.00 0.00 O ATOM 160 CB THR A 14 -1.072 10.160 3.745 1.00 0.00 C ATOM 161 OG1 THR A 14 0.137 10.563 3.128 1.00 0.00 O ATOM 162 CG2 THR A 14 -1.024 10.631 5.202 1.00 0.00 C ATOM 0 H THR A 14 -0.840 9.000 1.579 1.00 0.00 H new ATOM 0 HA THR A 14 -0.493 8.182 4.265 1.00 0.00 H new ATOM 0 HB THR A 14 -1.948 10.605 3.273 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.241 11.534 3.215 1.00 0.00 H new ATOM 0 HG21 THR A 14 -0.913 11.715 5.231 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.948 10.348 5.707 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.177 10.166 5.707 1.00 0.00 H new ATOM 170 N THR A 15 -3.692 8.288 3.302 1.00 0.00 N ATOM 171 CA THR A 15 -5.024 7.996 3.846 1.00 0.00 C ATOM 172 C THR A 15 -5.366 6.492 3.761 1.00 0.00 C ATOM 173 O THR A 15 -6.535 6.124 3.656 1.00 0.00 O ATOM 174 CB THR A 15 -6.036 8.913 3.112 1.00 0.00 C ATOM 175 OG1 THR A 15 -7.210 9.121 3.874 1.00 0.00 O ATOM 176 CG2 THR A 15 -6.459 8.492 1.710 1.00 0.00 C ATOM 0 H THR A 15 -3.682 8.605 2.332 1.00 0.00 H new ATOM 0 HA THR A 15 -5.063 8.214 4.913 1.00 0.00 H new ATOM 0 HB THR A 15 -5.458 9.830 2.995 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.822 9.705 3.379 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.167 9.218 1.310 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.582 8.447 1.064 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.930 7.510 1.752 1.00 0.00 H new ATOM 184 N CYS A 16 -4.377 5.614 3.949 1.00 0.00 N ATOM 185 CA CYS A 16 -4.509 4.162 4.037 1.00 0.00 C ATOM 186 C CYS A 16 -3.497 3.645 5.052 1.00 0.00 C ATOM 187 O CYS A 16 -3.917 2.886 5.915 1.00 0.00 O ATOM 188 CB CYS A 16 -4.432 3.550 2.626 1.00 0.00 C ATOM 189 SG CYS A 16 -6.005 3.762 1.751 1.00 0.00 S ATOM 0 H CYS A 16 -3.408 5.918 4.049 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.483 3.850 4.413 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.629 4.024 2.062 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.189 2.490 2.696 1.00 0.00 H new ATOM 194 N PHE A 17 -2.230 4.082 5.048 1.00 0.00 N ATOM 195 CA PHE A 17 -1.179 3.486 5.885 1.00 0.00 C ATOM 196 C PHE A 17 -1.509 3.378 7.387 1.00 0.00 C ATOM 197 O PHE A 17 -1.030 2.443 8.033 1.00 0.00 O ATOM 198 CB PHE A 17 0.138 4.255 5.687 1.00 0.00 C ATOM 199 CG PHE A 17 1.327 3.669 6.436 1.00 0.00 C ATOM 200 CD1 PHE A 17 1.693 2.335 6.196 1.00 0.00 C ATOM 201 CD2 PHE A 17 2.045 4.415 7.391 1.00 0.00 C ATOM 202 CE1 PHE A 17 2.759 1.736 6.890 1.00 0.00 C ATOM 203 CE2 PHE A 17 3.133 3.822 8.066 1.00 0.00 C ATOM 204 CZ PHE A 17 3.497 2.490 7.806 1.00 0.00 C ATOM 0 H PHE A 17 -1.906 4.855 4.467 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.089 2.455 5.544 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.372 4.282 4.623 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.006 5.287 6.008 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.146 1.758 5.465 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.764 5.436 7.605 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.006 0.699 6.716 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.691 4.397 8.789 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.344 2.051 8.312 1.00 0.00 H new ATOM 214 N ASN A 18 -2.288 4.306 7.961 1.00 0.00 N ATOM 215 CA ASN A 18 -2.724 4.341 9.370 1.00 0.00 C ATOM 216 C ASN A 18 -1.571 4.402 10.376 1.00 0.00 C ATOM 217 O ASN A 18 -1.764 4.252 11.578 1.00 0.00 O ATOM 218 CB ASN A 18 -3.681 3.180 9.682 1.00 0.00 C ATOM 219 CG ASN A 18 -4.867 3.603 10.545 1.00 0.00 C ATOM 220 OD1 ASN A 18 -4.733 4.270 11.567 1.00 0.00 O ATOM 221 ND2 ASN A 18 -6.068 3.256 10.120 1.00 0.00 N ATOM 0 H ASN A 18 -2.652 5.096 7.429 1.00 0.00 H new ATOM 0 HA ASN A 18 -3.264 5.280 9.491 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.050 2.759 8.747 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.131 2.389 10.192 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.896 3.542 10.642 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.168 2.702 9.270 1.00 0.00 H new ATOM 228 N ASN A 19 -0.352 4.660 9.901 1.00 0.00 N ATOM 229 CA ASN A 19 0.887 4.444 10.638 1.00 0.00 C ATOM 230 C ASN A 19 1.052 2.970 11.023 1.00 0.00 C ATOM 231 O ASN A 19 1.112 2.605 12.195 1.00 0.00 O ATOM 232 CB ASN A 19 1.094 5.451 11.776 1.00 0.00 C ATOM 233 CG ASN A 19 2.570 5.507 12.155 1.00 0.00 C ATOM 234 OD1 ASN A 19 3.046 4.726 12.971 1.00 0.00 O ATOM 235 ND2 ASN A 19 3.336 6.407 11.555 1.00 0.00 N ATOM 0 H ASN A 19 -0.198 5.036 8.965 1.00 0.00 H new ATOM 0 HA ASN A 19 1.720 4.660 9.969 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.751 6.438 11.467 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.498 5.163 12.642 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.332 6.454 11.771 1.00 0.00 H new ATOM 0 HD22 ASN A 19 2.930 7.052 10.877 1.00 0.00 H new ATOM 242 N GLY A 20 1.119 2.112 10.002 1.00 0.00 N ATOM 243 CA GLY A 20 1.625 0.749 10.101 1.00 0.00 C ATOM 244 C GLY A 20 0.574 -0.297 10.482 1.00 0.00 C ATOM 245 O GLY A 20 0.905 -1.483 10.571 1.00 0.00 O ATOM 0 H GLY A 20 0.814 2.357 9.060 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.066 0.469 9.144 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.426 0.726 10.840 1.00 0.00 H new ATOM 249 N THR A 21 -0.689 0.098 10.615 1.00 0.00 N ATOM 250 CA THR A 21 -1.843 -0.735 10.972 1.00 0.00 C ATOM 251 C THR A 21 -2.943 -0.671 9.897 1.00 0.00 C ATOM 252 O THR A 21 -4.022 -1.247 10.059 1.00 0.00 O ATOM 253 CB THR A 21 -2.344 -0.272 12.352 1.00 0.00 C ATOM 254 OG1 THR A 21 -2.374 1.145 12.361 1.00 0.00 O ATOM 255 CG2 THR A 21 -1.406 -0.781 13.454 1.00 0.00 C ATOM 0 H THR A 21 -0.955 1.071 10.467 1.00 0.00 H new ATOM 0 HA THR A 21 -1.551 -1.784 11.024 1.00 0.00 H new ATOM 0 HB THR A 21 -3.341 -0.672 12.539 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.693 1.460 13.233 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.771 -0.447 14.425 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.377 -1.870 13.432 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.403 -0.388 13.288 1.00 0.00 H new ATOM 263 N GLY A 22 -2.683 0.038 8.794 1.00 0.00 N ATOM 264 CA GLY A 22 -3.561 0.154 7.644 1.00 0.00 C ATOM 265 C GLY A 22 -3.572 -1.096 6.763 1.00 0.00 C ATOM 266 O GLY A 22 -2.917 -2.093 7.084 1.00 0.00 O ATOM 0 H GLY A 22 -1.817 0.565 8.682 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.575 0.356 7.989 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.252 1.010 7.044 1.00 0.00 H new ATOM 270 N PRO A 23 -4.302 -1.052 5.635 1.00 0.00 N ATOM 271 CA PRO A 23 -4.391 -2.180 4.724 1.00 0.00 C ATOM 272 C PRO A 23 -3.064 -2.330 3.972 1.00 0.00 C ATOM 273 O PRO A 23 -2.314 -3.274 4.218 1.00 0.00 O ATOM 274 CB PRO A 23 -5.602 -1.885 3.841 1.00 0.00 C ATOM 275 CG PRO A 23 -5.795 -0.376 3.894 1.00 0.00 C ATOM 276 CD PRO A 23 -5.062 0.093 5.139 1.00 0.00 C ATOM 0 HA PRO A 23 -4.539 -3.143 5.212 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.432 -2.222 2.818 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.488 -2.406 4.205 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.392 0.101 3.000 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.853 -0.119 3.943 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.399 0.926 4.907 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.766 0.446 5.893 1.00 0.00 H new ATOM 284 N CYS A 24 -2.709 -1.362 3.118 1.00 0.00 N ATOM 285 CA CYS A 24 -1.347 -1.221 2.622 1.00 0.00 C ATOM 286 C CYS A 24 -0.490 -0.676 3.765 1.00 0.00 C ATOM 287 O CYS A 24 -0.188 0.514 3.820 1.00 0.00 O ATOM 288 CB CYS A 24 -1.276 -0.331 1.370 1.00 0.00 C ATOM 289 SG CYS A 24 -0.921 -1.219 -0.162 1.00 0.00 S ATOM 0 H CYS A 24 -3.358 -0.662 2.757 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.967 -2.192 2.305 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.225 0.194 1.259 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.508 0.427 1.522 1.00 0.00 H new ATOM 294 N ALA A 25 -0.123 -1.548 4.702 1.00 0.00 N ATOM 295 CA ALA A 25 0.826 -1.255 5.760 1.00 0.00 C ATOM 296 C ALA A 25 1.992 -2.223 5.697 1.00 0.00 C ATOM 297 O ALA A 25 3.133 -1.802 5.531 1.00 0.00 O ATOM 298 CB ALA A 25 0.125 -1.224 7.113 1.00 0.00 C ATOM 0 H ALA A 25 -0.489 -2.499 4.742 1.00 0.00 H new ATOM 0 HA ALA A 25 1.245 -0.259 5.618 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.852 -1.003 7.894 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.646 -0.453 7.106 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.333 -2.194 7.308 1.00 0.00 H new ATOM 304 N ASN A 26 1.731 -3.526 5.748 1.00 0.00 N ATOM 305 CA ASN A 26 2.792 -4.516 5.579 1.00 0.00 C ATOM 306 C ASN A 26 3.305 -4.587 4.137 1.00 0.00 C ATOM 307 O ASN A 26 4.362 -5.164 3.916 1.00 0.00 O ATOM 308 CB ASN A 26 2.319 -5.898 6.032 1.00 0.00 C ATOM 309 CG ASN A 26 1.109 -6.369 5.239 1.00 0.00 C ATOM 310 OD1 ASN A 26 -0.014 -6.057 5.611 1.00 0.00 O ATOM 311 ND2 ASN A 26 1.294 -7.064 4.129 1.00 0.00 N ATOM 0 H ASN A 26 0.803 -3.919 5.904 1.00 0.00 H new ATOM 0 HA ASN A 26 3.623 -4.193 6.206 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.131 -6.616 5.917 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.069 -5.867 7.092 1.00 0.00 H new ATOM 0 HD21 ASN A 26 0.492 -7.349 3.566 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.238 -7.314 3.836 1.00 0.00 H new ATOM 318 N CYS A 27 2.624 -3.966 3.164 1.00 0.00 N ATOM 319 CA CYS A 27 3.214 -3.673 1.857 1.00 0.00 C ATOM 320 C CYS A 27 4.281 -2.574 1.939 1.00 0.00 C ATOM 321 O CYS A 27 4.710 -2.135 0.883 1.00 0.00 O ATOM 322 CB CYS A 27 2.145 -3.420 0.785 1.00 0.00 C ATOM 323 SG CYS A 27 1.190 -4.948 0.543 1.00 0.00 S ATOM 0 H CYS A 27 1.657 -3.656 3.262 1.00 0.00 H new ATOM 0 HA CYS A 27 3.745 -4.568 1.531 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.487 -2.607 1.092 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.613 -3.115 -0.151 1.00 0.00 H new ATOM 328 N LEU A 28 4.689 -2.082 3.123 1.00 0.00 N ATOM 329 CA LEU A 28 5.609 -0.951 3.249 1.00 0.00 C ATOM 330 C LEU A 28 6.950 -1.414 3.788 1.00 0.00 C ATOM 331 O LEU A 28 7.945 -1.322 3.075 1.00 0.00 O ATOM 332 CB LEU A 28 5.057 0.193 4.126 1.00 0.00 C ATOM 333 CG LEU A 28 3.799 0.937 3.630 1.00 0.00 C ATOM 334 CD1 LEU A 28 4.155 2.382 3.299 1.00 0.00 C ATOM 335 CD2 LEU A 28 3.058 0.353 2.433 1.00 0.00 C ATOM 0 H LEU A 28 4.385 -2.463 4.019 1.00 0.00 H new ATOM 0 HA LEU A 28 5.732 -0.547 2.244 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.837 -0.217 5.112 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.851 0.928 4.257 1.00 0.00 H new ATOM 0 HG LEU A 28 3.108 0.836 4.467 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.265 2.905 2.949 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.539 2.876 4.192 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.916 2.400 2.519 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.197 0.979 2.197 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.727 0.317 1.573 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.719 -0.655 2.671 1.00 0.00 H new ATOM 347 N ALA A 29 6.996 -1.831 5.053 1.00 0.00 N ATOM 348 CA ALA A 29 8.249 -2.096 5.744 1.00 0.00 C ATOM 349 C ALA A 29 8.956 -3.292 5.098 1.00 0.00 C ATOM 350 O ALA A 29 9.923 -3.129 4.353 1.00 0.00 O ATOM 351 CB ALA A 29 7.953 -2.300 7.232 1.00 0.00 C ATOM 0 H ALA A 29 6.166 -1.993 5.623 1.00 0.00 H new ATOM 0 HA ALA A 29 8.933 -1.252 5.657 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.883 -2.500 7.764 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.489 -1.401 7.637 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.276 -3.145 7.356 1.00 0.00 H new ATOM 357 N GLY A 30 8.437 -4.497 5.328 1.00 0.00 N ATOM 358 CA GLY A 30 8.892 -5.693 4.648 1.00 0.00 C ATOM 359 C GLY A 30 8.170 -5.790 3.319 1.00 0.00 C ATOM 360 O GLY A 30 7.262 -6.618 3.187 1.00 0.00 O ATOM 0 H GLY A 30 7.685 -4.664 5.997 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.970 -5.654 4.492 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.689 -6.575 5.255 1.00 0.00 H new ATOM 364 N TYR A 31 8.553 -4.946 2.348 1.00 0.00 N ATOM 365 CA TYR A 31 7.957 -5.001 1.015 1.00 0.00 C ATOM 366 C TYR A 31 8.925 -5.363 -0.121 1.00 0.00 C ATOM 367 O TYR A 31 8.746 -4.863 -1.232 1.00 0.00 O ATOM 368 CB TYR A 31 7.326 -3.612 0.802 1.00 0.00 C ATOM 369 CG TYR A 31 8.158 -2.494 0.176 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.560 -2.457 0.272 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.506 -1.567 -0.653 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.289 -1.487 -0.445 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.218 -0.625 -1.415 1.00 0.00 C ATOM 374 CZ TYR A 31 9.625 -0.578 -1.304 1.00 0.00 C ATOM 375 OH TYR A 31 10.306 0.310 -2.078 1.00 0.00 O ATOM 0 H TYR A 31 9.266 -4.226 2.464 1.00 0.00 H new ATOM 0 HA TYR A 31 7.231 -5.813 0.975 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.441 -3.748 0.180 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.982 -3.258 1.774 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.078 -3.171 0.895 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.427 -1.578 -0.707 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.363 -1.437 -0.338 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.697 0.053 -2.075 1.00 0.00 H new ATOM 0 HH TYR A 31 10.053 1.223 -1.828 1.00 0.00 H new ATOM 385 N PRO A 32 9.736 -6.425 -0.028 1.00 0.00 N ATOM 386 CA PRO A 32 10.706 -6.714 -1.078 1.00 0.00 C ATOM 387 C PRO A 32 10.047 -7.329 -2.319 1.00 0.00 C ATOM 388 O PRO A 32 10.655 -7.372 -3.388 1.00 0.00 O ATOM 389 CB PRO A 32 11.746 -7.638 -0.450 1.00 0.00 C ATOM 390 CG PRO A 32 11.000 -8.284 0.713 1.00 0.00 C ATOM 391 CD PRO A 32 9.986 -7.236 1.139 1.00 0.00 C ATOM 0 HA PRO A 32 11.174 -5.800 -1.443 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.101 -8.383 -1.162 1.00 0.00 H new ATOM 0 HB3 PRO A 32 12.619 -7.083 -0.107 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.511 -9.209 0.407 1.00 0.00 H new ATOM 0 HG3 PRO A 32 11.677 -8.536 1.529 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.067 -7.704 1.493 1.00 0.00 H new ATOM 0 HD3 PRO A 32 10.372 -6.631 1.959 1.00 0.00 H new ATOM 399 N ALA A 33 8.788 -7.758 -2.190 1.00 0.00 N ATOM 400 CA ALA A 33 7.935 -8.302 -3.233 1.00 0.00 C ATOM 401 C ALA A 33 6.735 -7.387 -3.516 1.00 0.00 C ATOM 402 O ALA A 33 5.876 -7.748 -4.318 1.00 0.00 O ATOM 403 CB ALA A 33 7.464 -9.692 -2.798 1.00 0.00 C ATOM 0 H ALA A 33 8.312 -7.729 -1.289 1.00 0.00 H new ATOM 0 HA ALA A 33 8.504 -8.373 -4.160 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.822 -10.116 -3.570 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.328 -10.339 -2.649 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.906 -9.612 -1.865 1.00 0.00 H new ATOM 409 N GLY A 34 6.623 -6.239 -2.841 1.00 0.00 N ATOM 410 CA GLY A 34 5.429 -5.400 -2.863 1.00 0.00 C ATOM 411 C GLY A 34 5.037 -4.975 -4.276 1.00 0.00 C ATOM 412 O GLY A 34 3.862 -5.050 -4.629 1.00 0.00 O ATOM 0 H GLY A 34 7.371 -5.865 -2.257 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.600 -5.942 -2.407 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.602 -4.512 -2.255 1.00 0.00 H new ATOM 416 N CYS A 35 6.011 -4.593 -5.103 1.00 0.00 N ATOM 417 CA CYS A 35 5.800 -4.253 -6.509 1.00 0.00 C ATOM 418 C CYS A 35 5.267 -5.414 -7.351 1.00 0.00 C ATOM 419 O CYS A 35 4.785 -5.187 -8.457 1.00 0.00 O ATOM 420 CB CYS A 35 7.128 -3.835 -7.126 1.00 0.00 C ATOM 421 SG CYS A 35 7.948 -2.466 -6.270 1.00 0.00 S ATOM 0 H CYS A 35 6.984 -4.510 -4.809 1.00 0.00 H new ATOM 0 HA CYS A 35 5.057 -3.456 -6.516 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.797 -4.695 -7.136 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.959 -3.550 -8.164 1.00 0.00 H new ATOM 426 N SER A 36 5.380 -6.654 -6.870 1.00 0.00 N ATOM 427 CA SER A 36 4.840 -7.833 -7.527 1.00 0.00 C ATOM 428 C SER A 36 3.460 -8.194 -6.955 1.00 0.00 C ATOM 429 O SER A 36 2.679 -8.905 -7.588 1.00 0.00 O ATOM 430 CB SER A 36 5.824 -8.986 -7.330 1.00 0.00 C ATOM 431 OG SER A 36 5.561 -10.035 -8.236 1.00 0.00 O ATOM 0 H SER A 36 5.860 -6.864 -5.995 1.00 0.00 H new ATOM 0 HA SER A 36 4.709 -7.634 -8.591 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.844 -8.627 -7.470 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.755 -9.358 -6.308 1.00 0.00 H new ATOM 0 HG SER A 36 6.204 -10.760 -8.092 1.00 0.00 H new ATOM 437 N ASN A 37 3.143 -7.703 -5.755 1.00 0.00 N ATOM 438 CA ASN A 37 1.874 -7.921 -5.079 1.00 0.00 C ATOM 439 C ASN A 37 0.885 -6.968 -5.742 1.00 0.00 C ATOM 440 O ASN A 37 0.783 -5.814 -5.335 1.00 0.00 O ATOM 441 CB ASN A 37 2.007 -7.637 -3.559 1.00 0.00 C ATOM 442 CG ASN A 37 1.683 -8.807 -2.656 1.00 0.00 C ATOM 443 OD1 ASN A 37 2.478 -9.208 -1.812 1.00 0.00 O ATOM 444 ND2 ASN A 37 0.480 -9.326 -2.766 1.00 0.00 N ATOM 0 H ASN A 37 3.787 -7.125 -5.215 1.00 0.00 H new ATOM 0 HA ASN A 37 1.540 -8.955 -5.165 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.027 -7.312 -3.354 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.350 -6.807 -3.302 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.190 -10.079 -2.142 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.164 -8.976 -3.476 1.00 0.00 H new ATOM 451 N SER A 38 0.187 -7.392 -6.791 1.00 0.00 N ATOM 452 CA SER A 38 -0.758 -6.571 -7.542 1.00 0.00 C ATOM 453 C SER A 38 -1.875 -5.927 -6.696 1.00 0.00 C ATOM 454 O SER A 38 -2.453 -4.948 -7.152 1.00 0.00 O ATOM 455 CB SER A 38 -1.346 -7.407 -8.657 1.00 0.00 C ATOM 456 OG SER A 38 -0.322 -7.922 -9.490 1.00 0.00 O ATOM 0 H SER A 38 0.265 -8.343 -7.152 1.00 0.00 H new ATOM 0 HA SER A 38 -0.194 -5.726 -7.937 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.926 -8.228 -8.236 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.033 -6.802 -9.249 1.00 0.00 H new ATOM 0 HG SER A 38 -0.721 -8.461 -10.204 1.00 0.00 H new ATOM 462 N ASP A 39 -2.176 -6.400 -5.480 1.00 0.00 N ATOM 463 CA ASP A 39 -3.053 -5.691 -4.524 1.00 0.00 C ATOM 464 C ASP A 39 -2.406 -4.370 -4.080 1.00 0.00 C ATOM 465 O ASP A 39 -3.051 -3.326 -4.022 1.00 0.00 O ATOM 466 CB ASP A 39 -3.325 -6.600 -3.307 1.00 0.00 C ATOM 467 CG ASP A 39 -4.278 -6.043 -2.233 1.00 0.00 C ATOM 468 OD1 ASP A 39 -5.078 -5.117 -2.489 1.00 0.00 O ATOM 469 OD2 ASP A 39 -4.303 -6.644 -1.129 1.00 0.00 O ATOM 0 H ASP A 39 -1.820 -7.287 -5.125 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.999 -5.455 -5.011 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.734 -7.543 -3.670 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.371 -6.828 -2.832 1.00 0.00 H new ATOM 474 N CYS A 40 -1.091 -4.386 -3.855 1.00 0.00 N ATOM 475 CA CYS A 40 -0.303 -3.309 -3.264 1.00 0.00 C ATOM 476 C CYS A 40 0.466 -2.504 -4.304 1.00 0.00 C ATOM 477 O CYS A 40 0.876 -1.384 -4.026 1.00 0.00 O ATOM 478 CB CYS A 40 0.654 -3.927 -2.238 1.00 0.00 C ATOM 479 SG CYS A 40 -0.256 -4.459 -0.773 1.00 0.00 S ATOM 0 H CYS A 40 -0.519 -5.196 -4.094 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.981 -2.604 -2.783 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.173 -4.777 -2.681 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.416 -3.200 -1.957 1.00 0.00 H new ATOM 484 N THR A 41 0.642 -3.047 -5.500 1.00 0.00 N ATOM 485 CA THR A 41 1.477 -2.518 -6.557 1.00 0.00 C ATOM 486 C THR A 41 1.175 -1.044 -6.827 1.00 0.00 C ATOM 487 O THR A 41 2.091 -0.230 -6.764 1.00 0.00 O ATOM 488 CB THR A 41 1.237 -3.417 -7.775 1.00 0.00 C ATOM 489 OG1 THR A 41 1.893 -4.657 -7.591 1.00 0.00 O ATOM 490 CG2 THR A 41 1.643 -2.886 -9.141 1.00 0.00 C ATOM 0 H THR A 41 0.179 -3.915 -5.769 1.00 0.00 H new ATOM 0 HA THR A 41 2.532 -2.532 -6.284 1.00 0.00 H new ATOM 0 HB THR A 41 0.150 -3.490 -7.807 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.801 -4.604 -7.957 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.413 -3.630 -9.904 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.094 -1.968 -9.352 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.713 -2.678 -9.147 1.00 0.00 H new ATOM 498 N ALA A 42 -0.079 -0.680 -7.112 1.00 0.00 N ATOM 499 CA ALA A 42 -0.403 0.685 -7.524 1.00 0.00 C ATOM 500 C ALA A 42 -0.303 1.667 -6.360 1.00 0.00 C ATOM 501 O ALA A 42 0.036 2.830 -6.575 1.00 0.00 O ATOM 502 CB ALA A 42 -1.786 0.747 -8.167 1.00 0.00 C ATOM 0 H ALA A 42 -0.881 -1.309 -7.065 1.00 0.00 H new ATOM 0 HA ALA A 42 0.336 0.983 -8.268 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.003 1.773 -8.465 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.808 0.102 -9.045 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.536 0.411 -7.451 1.00 0.00 H new ATOM 508 N PHE A 43 -0.546 1.212 -5.129 1.00 0.00 N ATOM 509 CA PHE A 43 -0.232 1.998 -3.949 1.00 0.00 C ATOM 510 C PHE A 43 1.270 2.266 -3.954 1.00 0.00 C ATOM 511 O PHE A 43 1.681 3.419 -3.927 1.00 0.00 O ATOM 512 CB PHE A 43 -0.709 1.273 -2.681 1.00 0.00 C ATOM 513 CG PHE A 43 -0.282 1.891 -1.361 1.00 0.00 C ATOM 514 CD1 PHE A 43 1.048 1.766 -0.951 1.00 0.00 C ATOM 515 CD2 PHE A 43 -1.194 2.504 -0.491 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.500 2.336 0.239 1.00 0.00 C ATOM 517 CE2 PHE A 43 -0.768 3.026 0.744 1.00 0.00 C ATOM 518 CZ PHE A 43 0.588 2.954 1.099 1.00 0.00 C ATOM 0 H PHE A 43 -0.960 0.301 -4.930 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.755 2.954 -3.960 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.798 1.225 -2.702 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.344 0.247 -2.714 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.742 1.216 -1.569 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.234 2.576 -0.772 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.549 2.300 0.494 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.481 3.480 1.416 1.00 0.00 H new ATOM 0 HZ PHE A 43 0.926 3.375 2.034 1.00 0.00 H new ATOM 528 N LEU A 44 2.114 1.230 -3.981 1.00 0.00 N ATOM 529 CA LEU A 44 3.559 1.402 -3.853 1.00 0.00 C ATOM 530 C LEU A 44 4.181 2.167 -5.022 1.00 0.00 C ATOM 531 O LEU A 44 5.085 2.974 -4.819 1.00 0.00 O ATOM 532 CB LEU A 44 4.226 0.035 -3.693 1.00 0.00 C ATOM 533 CG LEU A 44 3.729 -0.754 -2.468 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.350 -2.146 -2.527 1.00 0.00 C ATOM 535 CD2 LEU A 44 3.983 -0.056 -1.131 1.00 0.00 C ATOM 0 H LEU A 44 1.817 0.261 -4.091 1.00 0.00 H new ATOM 0 HA LEU A 44 3.733 2.010 -2.965 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.047 -0.555 -4.592 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.304 0.173 -3.613 1.00 0.00 H new ATOM 0 HG LEU A 44 2.642 -0.822 -2.516 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.016 -2.730 -1.670 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.042 -2.643 -3.447 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.436 -2.061 -2.506 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.604 -0.676 -0.319 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.054 0.099 -0.999 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.473 0.907 -1.121 1.00 0.00 H new ATOM 547 N SER A 45 3.664 1.991 -6.230 1.00 0.00 N ATOM 548 CA SER A 45 3.975 2.768 -7.415 1.00 0.00 C ATOM 549 C SER A 45 3.820 4.284 -7.171 1.00 0.00 C ATOM 550 O SER A 45 4.498 5.093 -7.806 1.00 0.00 O ATOM 551 CB SER A 45 3.011 2.239 -8.479 1.00 0.00 C ATOM 552 OG SER A 45 3.380 0.967 -8.986 1.00 0.00 O ATOM 0 H SER A 45 2.978 1.260 -6.417 1.00 0.00 H new ATOM 0 HA SER A 45 5.015 2.657 -7.723 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.009 2.176 -8.053 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.963 2.951 -9.303 1.00 0.00 H new ATOM 0 HG SER A 45 3.065 0.268 -8.376 1.00 0.00 H new ATOM 558 N GLN A 46 2.998 4.679 -6.196 1.00 0.00 N ATOM 559 CA GLN A 46 2.804 6.051 -5.739 1.00 0.00 C ATOM 560 C GLN A 46 3.606 6.295 -4.444 1.00 0.00 C ATOM 561 O GLN A 46 4.538 7.096 -4.451 1.00 0.00 O ATOM 562 CB GLN A 46 1.283 6.305 -5.654 1.00 0.00 C ATOM 563 CG GLN A 46 0.717 6.437 -7.083 1.00 0.00 C ATOM 564 CD GLN A 46 -0.804 6.389 -7.155 1.00 0.00 C ATOM 565 OE1 GLN A 46 -1.466 7.390 -7.405 1.00 0.00 O ATOM 566 NE2 GLN A 46 -1.394 5.214 -7.041 1.00 0.00 N ATOM 0 H GLN A 46 2.422 4.014 -5.680 1.00 0.00 H new ATOM 0 HA GLN A 46 3.201 6.790 -6.435 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.793 5.485 -5.129 1.00 0.00 H new ATOM 0 HB3 GLN A 46 1.084 7.213 -5.084 1.00 0.00 H new ATOM 0 HG2 GLN A 46 1.061 7.377 -7.513 1.00 0.00 H new ATOM 0 HG3 GLN A 46 1.125 5.636 -7.700 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -0.840 4.383 -6.833 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -2.404 5.137 -7.161 1.00 0.00 H new ATOM 575 N CYS A 47 3.332 5.562 -3.358 1.00 0.00 N ATOM 576 CA CYS A 47 3.913 5.734 -2.016 1.00 0.00 C ATOM 577 C CYS A 47 5.426 5.428 -1.922 1.00 0.00 C ATOM 578 O CYS A 47 6.047 5.700 -0.891 1.00 0.00 O ATOM 579 CB CYS A 47 3.130 4.842 -1.035 1.00 0.00 C ATOM 580 SG CYS A 47 2.894 5.420 0.675 1.00 0.00 S ATOM 0 H CYS A 47 2.664 4.792 -3.391 1.00 0.00 H new ATOM 0 HA CYS A 47 3.824 6.791 -1.764 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.143 4.666 -1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.635 3.877 -0.991 1.00 0.00 H new ATOM 585 N TYR A 48 6.020 4.836 -2.963 1.00 0.00 N ATOM 586 CA TYR A 48 7.447 4.524 -3.095 1.00 0.00 C ATOM 587 C TYR A 48 8.019 4.900 -4.467 1.00 0.00 C ATOM 588 O TYR A 48 9.238 4.891 -4.639 1.00 0.00 O ATOM 589 CB TYR A 48 7.689 3.041 -2.850 1.00 0.00 C ATOM 590 CG TYR A 48 7.760 2.689 -1.388 1.00 0.00 C ATOM 591 CD1 TYR A 48 8.963 2.844 -0.678 1.00 0.00 C ATOM 592 CD2 TYR A 48 6.639 2.124 -0.768 1.00 0.00 C ATOM 593 CE1 TYR A 48 9.065 2.368 0.637 1.00 0.00 C ATOM 594 CE2 TYR A 48 6.745 1.596 0.526 1.00 0.00 C ATOM 595 CZ TYR A 48 7.969 1.709 1.230 1.00 0.00 C ATOM 596 OH TYR A 48 8.100 1.221 2.488 1.00 0.00 O ATOM 0 H TYR A 48 5.488 4.545 -3.783 1.00 0.00 H new ATOM 0 HA TYR A 48 7.961 5.125 -2.345 1.00 0.00 H new ATOM 0 HB2 TYR A 48 6.890 2.466 -3.318 1.00 0.00 H new ATOM 0 HB3 TYR A 48 8.620 2.746 -3.335 1.00 0.00 H new ATOM 0 HD1 TYR A 48 9.808 3.329 -1.145 1.00 0.00 H new ATOM 0 HD2 TYR A 48 5.692 2.095 -1.287 1.00 0.00 H new ATOM 0 HE1 TYR A 48 9.980 2.506 1.194 1.00 0.00 H new ATOM 0 HE2 TYR A 48 5.898 1.106 0.984 1.00 0.00 H new ATOM 0 HH TYR A 48 8.278 0.258 2.448 1.00 0.00 H new ATOM 606 N GLY A 49 7.166 5.154 -5.460 1.00 0.00 N ATOM 607 CA GLY A 49 7.576 5.345 -6.848 1.00 0.00 C ATOM 608 C GLY A 49 7.785 4.016 -7.582 1.00 0.00 C ATOM 609 O GLY A 49 8.002 4.013 -8.793 1.00 0.00 O ATOM 0 H GLY A 49 6.159 5.233 -5.319 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.820 5.931 -7.370 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.501 5.922 -6.875 1.00 0.00 H new ATOM 613 N GLY A 50 7.684 2.889 -6.868 1.00 0.00 N ATOM 614 CA GLY A 50 8.110 1.579 -7.326 1.00 0.00 C ATOM 615 C GLY A 50 9.521 1.293 -6.818 1.00 0.00 C ATOM 616 O GLY A 50 10.418 2.123 -6.968 1.00 0.00 O ATOM 0 H GLY A 50 7.290 2.872 -5.927 1.00 0.00 H new ATOM 0 HA2 GLY A 50 7.421 0.815 -6.966 1.00 0.00 H new ATOM 0 HA3 GLY A 50 8.090 1.539 -8.415 1.00 0.00 H new ATOM 620 N CYS A 51 9.691 0.149 -6.157 1.00 0.00 N ATOM 621 CA CYS A 51 10.966 -0.450 -5.791 1.00 0.00 C ATOM 622 C CYS A 51 11.878 -0.761 -6.983 1.00 0.00 C ATOM 623 O CYS A 51 13.001 -1.259 -6.739 1.00 0.00 O ATOM 624 CB CYS A 51 10.670 -1.749 -5.037 1.00 0.00 C ATOM 625 SG CYS A 51 9.872 -3.081 -5.992 1.00 0.00 S ATOM 626 OXT CYS A 51 11.437 -0.670 -8.147 1.00 0.00 O ATOM 0 H CYS A 51 8.898 -0.412 -5.847 1.00 0.00 H new ATOM 0 HA CYS A 51 11.504 0.276 -5.182 1.00 0.00 H new ATOM 0 HB2 CYS A 51 11.608 -2.132 -4.636 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.033 -1.511 -4.185 1.00 0.00 H new