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= -0.0712 X(o=-0.071,f=-0.071) 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= -0.189 X(o=-0.19,f=0) USER MOD Single : A 19 ASN : amide:sc= -0.0888 X(o=-0.089,f=-0.3) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0.325 K(o=0.32,f=-2.2!) USER MOD Single : A 31 TYR OH : rot -129:sc= 0.65 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0333 X(o=-0.033,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -91:sc= 0.709 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 TYR OH : rot -129:sc= 0.12 USER MOD ----------------------------------------------------------------- ATOM 10 N GLU A 2 -8.041 -5.806 0.560 1.00 0.00 N ATOM 11 CA GLU A 2 -8.198 -4.714 1.507 1.00 0.00 C ATOM 12 C GLU A 2 -7.511 -3.427 1.037 1.00 0.00 C ATOM 13 O GLU A 2 -8.081 -2.341 1.167 1.00 0.00 O ATOM 14 CB GLU A 2 -7.811 -5.143 2.919 1.00 0.00 C ATOM 15 CG GLU A 2 -6.550 -5.992 2.985 1.00 0.00 C ATOM 16 CD GLU A 2 -6.785 -7.518 2.997 1.00 0.00 C ATOM 17 OE1 GLU A 2 -7.466 -8.041 2.079 1.00 0.00 O ATOM 18 OE2 GLU A 2 -6.266 -8.204 3.907 1.00 0.00 O ATOM 0 HA GLU A 2 -9.258 -4.462 1.549 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.670 -4.253 3.532 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.637 -5.703 3.357 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.919 -5.744 2.131 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.994 -5.719 3.882 1.00 0.00 H new ATOM 25 N CYS A 3 -6.326 -3.535 0.429 1.00 0.00 N ATOM 26 CA CYS A 3 -5.627 -2.407 -0.126 1.00 0.00 C ATOM 27 C CYS A 3 -6.365 -1.812 -1.324 1.00 0.00 C ATOM 28 O CYS A 3 -6.517 -0.592 -1.395 1.00 0.00 O ATOM 29 CB CYS A 3 -4.274 -2.897 -0.602 1.00 0.00 C ATOM 30 SG CYS A 3 -2.997 -3.129 0.632 1.00 0.00 S ATOM 0 H CYS A 3 -5.834 -4.421 0.315 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.545 -1.635 0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.422 -3.847 -1.115 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.901 -2.189 -1.342 1.00 0.00 H new ATOM 35 N GLU A 4 -6.775 -2.658 -2.273 1.00 0.00 N ATOM 36 CA GLU A 4 -7.483 -2.260 -3.484 1.00 0.00 C ATOM 37 C GLU A 4 -8.761 -1.503 -3.108 1.00 0.00 C ATOM 38 O GLU A 4 -9.070 -0.466 -3.699 1.00 0.00 O ATOM 39 CB GLU A 4 -7.837 -3.493 -4.336 1.00 0.00 C ATOM 40 CG GLU A 4 -6.619 -4.298 -4.827 1.00 0.00 C ATOM 41 CD GLU A 4 -7.000 -5.593 -5.561 1.00 0.00 C ATOM 42 OE1 GLU A 4 -8.204 -5.826 -5.827 1.00 0.00 O ATOM 43 OE2 GLU A 4 -6.111 -6.442 -5.813 1.00 0.00 O ATOM 0 H GLU A 4 -6.618 -3.664 -2.215 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.834 -1.610 -4.070 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.480 -4.151 -3.752 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.415 -3.168 -5.201 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.024 -3.673 -5.493 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.988 -4.545 -3.973 1.00 0.00 H new ATOM 50 N GLN A 5 -9.491 -2.009 -2.112 1.00 0.00 N ATOM 51 CA GLN A 5 -10.725 -1.406 -1.639 1.00 0.00 C ATOM 52 C GLN A 5 -10.430 -0.026 -1.037 1.00 0.00 C ATOM 53 O GLN A 5 -11.102 0.941 -1.390 1.00 0.00 O ATOM 54 CB GLN A 5 -11.428 -2.368 -0.661 1.00 0.00 C ATOM 55 CG GLN A 5 -12.959 -2.264 -0.740 1.00 0.00 C ATOM 56 CD GLN A 5 -13.514 -0.944 -0.225 1.00 0.00 C ATOM 57 OE1 GLN A 5 -13.618 -0.731 0.983 1.00 0.00 O ATOM 58 NE2 GLN A 5 -13.904 -0.052 -1.115 1.00 0.00 N ATOM 0 H GLN A 5 -9.234 -2.859 -1.610 1.00 0.00 H new ATOM 0 HA GLN A 5 -11.416 -1.241 -2.466 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -11.124 -3.392 -0.880 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -11.103 -2.150 0.356 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -13.270 -2.398 -1.776 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -13.399 -3.080 -0.167 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.808 -0.250 -2.111 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.301 0.836 -0.807 1.00 0.00 H new ATOM 67 N CYS A 6 -9.392 0.089 -0.197 1.00 0.00 N ATOM 68 CA CYS A 6 -8.978 1.366 0.381 1.00 0.00 C ATOM 69 C CYS A 6 -8.697 2.412 -0.705 1.00 0.00 C ATOM 70 O CYS A 6 -9.031 3.585 -0.536 1.00 0.00 O ATOM 71 CB CYS A 6 -7.739 1.167 1.264 1.00 0.00 C ATOM 72 SG CYS A 6 -7.585 2.388 2.595 1.00 0.00 S ATOM 0 H CYS A 6 -8.819 -0.702 0.098 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.799 1.739 0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.773 0.169 1.701 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.848 1.211 0.638 1.00 0.00 H new ATOM 77 N PHE A 7 -8.118 1.985 -1.832 1.00 0.00 N ATOM 78 CA PHE A 7 -7.857 2.840 -2.983 1.00 0.00 C ATOM 79 C PHE A 7 -9.143 3.326 -3.642 1.00 0.00 C ATOM 80 O PHE A 7 -9.247 4.511 -3.963 1.00 0.00 O ATOM 81 CB PHE A 7 -6.989 2.094 -4.002 1.00 0.00 C ATOM 82 CG PHE A 7 -5.684 2.805 -4.232 1.00 0.00 C ATOM 83 CD1 PHE A 7 -4.592 2.535 -3.394 1.00 0.00 C ATOM 84 CD2 PHE A 7 -5.578 3.785 -5.234 1.00 0.00 C ATOM 85 CE1 PHE A 7 -3.387 3.224 -3.590 1.00 0.00 C ATOM 86 CE2 PHE A 7 -4.375 4.482 -5.412 1.00 0.00 C ATOM 87 CZ PHE A 7 -3.269 4.202 -4.591 1.00 0.00 C ATOM 0 H PHE A 7 -7.815 1.020 -1.967 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.325 3.721 -2.624 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.796 1.082 -3.647 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.528 2.004 -4.945 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.679 1.803 -2.605 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.425 4.001 -5.868 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.537 3.000 -2.962 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.298 5.236 -6.182 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.339 4.733 -4.728 1.00 0.00 H new ATOM 97 N SER A 8 -10.120 2.429 -3.831 1.00 0.00 N ATOM 98 CA SER A 8 -11.455 2.787 -4.299 1.00 0.00 C ATOM 99 C SER A 8 -12.007 3.902 -3.409 1.00 0.00 C ATOM 100 O SER A 8 -12.524 4.903 -3.907 1.00 0.00 O ATOM 101 CB SER A 8 -12.376 1.554 -4.275 1.00 0.00 C ATOM 102 OG SER A 8 -12.954 1.327 -5.548 1.00 0.00 O ATOM 0 H SER A 8 -10.000 1.430 -3.661 1.00 0.00 H new ATOM 0 HA SER A 8 -11.405 3.143 -5.328 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.807 0.676 -3.968 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.163 1.698 -3.535 1.00 0.00 H new ATOM 0 HG SER A 8 -13.533 0.538 -5.508 1.00 0.00 H new ATOM 108 N ASP A 9 -11.836 3.766 -2.095 1.00 0.00 N ATOM 109 CA ASP A 9 -12.348 4.679 -1.080 1.00 0.00 C ATOM 110 C ASP A 9 -11.456 5.924 -0.913 1.00 0.00 C ATOM 111 O ASP A 9 -11.247 6.427 0.195 1.00 0.00 O ATOM 112 CB ASP A 9 -12.482 3.887 0.228 1.00 0.00 C ATOM 113 CG ASP A 9 -13.601 4.406 1.125 1.00 0.00 C ATOM 114 OD1 ASP A 9 -14.126 5.524 0.932 1.00 0.00 O ATOM 115 OD2 ASP A 9 -14.046 3.601 1.976 1.00 0.00 O ATOM 0 H ASP A 9 -11.316 2.985 -1.695 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.321 5.065 -1.385 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -12.667 2.839 -0.006 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.538 3.931 0.771 1.00 0.00 H new ATOM 120 N GLY A 10 -10.919 6.438 -2.021 1.00 0.00 N ATOM 121 CA GLY A 10 -10.162 7.681 -2.095 1.00 0.00 C ATOM 122 C GLY A 10 -8.736 7.593 -1.544 1.00 0.00 C ATOM 123 O GLY A 10 -8.138 8.642 -1.272 1.00 0.00 O ATOM 0 H GLY A 10 -11.005 5.977 -2.927 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.116 8.002 -3.136 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.702 8.453 -1.547 1.00 0.00 H new ATOM 127 N GLY A 11 -8.216 6.379 -1.348 1.00 0.00 N ATOM 128 CA GLY A 11 -6.899 6.136 -0.780 1.00 0.00 C ATOM 129 C GLY A 11 -5.778 6.565 -1.719 1.00 0.00 C ATOM 130 O GLY A 11 -5.946 6.525 -2.938 1.00 0.00 O ATOM 0 H GLY A 11 -8.715 5.522 -1.587 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.807 6.675 0.163 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.794 5.075 -0.552 1.00 0.00 H new ATOM 134 N ASP A 12 -4.633 6.951 -1.144 1.00 0.00 N ATOM 135 CA ASP A 12 -3.381 7.157 -1.871 1.00 0.00 C ATOM 136 C ASP A 12 -2.307 6.248 -1.277 1.00 0.00 C ATOM 137 O ASP A 12 -2.027 5.176 -1.805 1.00 0.00 O ATOM 138 CB ASP A 12 -2.934 8.632 -1.895 1.00 0.00 C ATOM 139 CG ASP A 12 -3.210 9.446 -0.626 1.00 0.00 C ATOM 140 OD1 ASP A 12 -2.570 9.192 0.421 1.00 0.00 O ATOM 141 OD2 ASP A 12 -3.997 10.418 -0.688 1.00 0.00 O ATOM 0 H ASP A 12 -4.552 7.131 -0.143 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.545 6.892 -2.915 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.863 8.662 -2.094 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.428 9.126 -2.732 1.00 0.00 H new ATOM 146 N CYS A 13 -1.715 6.648 -0.156 1.00 0.00 N ATOM 147 CA CYS A 13 -0.783 5.875 0.639 1.00 0.00 C ATOM 148 C CYS A 13 -1.010 6.236 2.098 1.00 0.00 C ATOM 149 O CYS A 13 -1.351 5.383 2.918 1.00 0.00 O ATOM 150 CB CYS A 13 0.660 6.164 0.213 1.00 0.00 C ATOM 151 SG CYS A 13 1.900 5.270 1.190 1.00 0.00 S ATOM 0 H CYS A 13 -1.886 7.573 0.239 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.949 4.808 0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.779 5.901 -0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.847 7.235 0.297 1.00 0.00 H new ATOM 156 N THR A 14 -0.855 7.527 2.402 1.00 0.00 N ATOM 157 CA THR A 14 -1.059 8.114 3.710 1.00 0.00 C ATOM 158 C THR A 14 -2.386 7.651 4.295 1.00 0.00 C ATOM 159 O THR A 14 -2.397 7.063 5.383 1.00 0.00 O ATOM 160 CB THR A 14 -0.920 9.638 3.550 1.00 0.00 C ATOM 161 OG1 THR A 14 0.451 9.899 3.322 1.00 0.00 O ATOM 162 CG2 THR A 14 -1.400 10.507 4.705 1.00 0.00 C ATOM 0 H THR A 14 -0.571 8.215 1.705 1.00 0.00 H new ATOM 0 HA THR A 14 -0.314 7.787 4.435 1.00 0.00 H new ATOM 0 HB THR A 14 -1.581 9.914 2.728 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.587 10.863 3.212 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.243 11.557 4.460 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.461 10.329 4.878 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.839 10.257 5.606 1.00 0.00 H new ATOM 170 N THR A 15 -3.495 7.832 3.574 1.00 0.00 N ATOM 171 CA THR A 15 -4.799 7.633 4.192 1.00 0.00 C ATOM 172 C THR A 15 -5.263 6.161 4.070 1.00 0.00 C ATOM 173 O THR A 15 -6.454 5.874 4.143 1.00 0.00 O ATOM 174 CB THR A 15 -5.713 8.709 3.558 1.00 0.00 C ATOM 175 OG1 THR A 15 -6.609 9.238 4.514 1.00 0.00 O ATOM 176 CG2 THR A 15 -6.414 8.326 2.254 1.00 0.00 C ATOM 0 H THR A 15 -3.515 8.107 2.592 1.00 0.00 H new ATOM 0 HA THR A 15 -4.805 7.774 5.273 1.00 0.00 H new ATOM 0 HB THR A 15 -5.025 9.492 3.238 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.175 9.917 4.091 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.024 9.161 1.910 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.668 8.086 1.497 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.051 7.458 2.425 1.00 0.00 H new ATOM 184 N CYS A 16 -4.320 5.207 4.135 1.00 0.00 N ATOM 185 CA CYS A 16 -4.486 3.748 4.078 1.00 0.00 C ATOM 186 C CYS A 16 -3.276 3.076 4.758 1.00 0.00 C ATOM 187 O CYS A 16 -2.903 1.954 4.406 1.00 0.00 O ATOM 188 CB CYS A 16 -4.654 3.314 2.609 1.00 0.00 C ATOM 189 SG CYS A 16 -6.258 3.748 1.868 1.00 0.00 S ATOM 0 H CYS A 16 -3.337 5.460 4.238 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.381 3.435 4.616 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.860 3.769 2.017 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.520 2.234 2.546 1.00 0.00 H new ATOM 194 N PHE A 17 -2.664 3.749 5.747 1.00 0.00 N ATOM 195 CA PHE A 17 -1.530 3.237 6.519 1.00 0.00 C ATOM 196 C PHE A 17 -1.789 3.321 8.030 1.00 0.00 C ATOM 197 O PHE A 17 -1.263 2.487 8.754 1.00 0.00 O ATOM 198 CB PHE A 17 -0.243 3.995 6.119 1.00 0.00 C ATOM 199 CG PHE A 17 1.047 3.424 6.702 1.00 0.00 C ATOM 200 CD1 PHE A 17 1.574 2.222 6.183 1.00 0.00 C ATOM 201 CD2 PHE A 17 1.695 4.037 7.795 1.00 0.00 C ATOM 202 CE1 PHE A 17 2.662 1.576 6.807 1.00 0.00 C ATOM 203 CE2 PHE A 17 2.826 3.425 8.367 1.00 0.00 C ATOM 204 CZ PHE A 17 3.278 2.179 7.908 1.00 0.00 C ATOM 0 H PHE A 17 -2.954 4.684 6.035 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.399 2.181 6.285 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.163 3.997 5.032 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.338 5.034 6.434 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.138 1.790 5.294 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.325 4.971 8.191 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.016 0.625 6.438 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.352 3.921 9.169 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.101 1.686 8.404 1.00 0.00 H new ATOM 214 N ASN A 18 -2.574 4.252 8.575 1.00 0.00 N ATOM 215 CA ASN A 18 -2.892 4.308 10.017 1.00 0.00 C ATOM 216 C ASN A 18 -1.667 4.304 10.962 1.00 0.00 C ATOM 217 O ASN A 18 -1.803 4.080 12.163 1.00 0.00 O ATOM 218 CB ASN A 18 -3.854 3.162 10.378 1.00 0.00 C ATOM 219 CG ASN A 18 -4.791 3.526 11.523 1.00 0.00 C ATOM 220 OD1 ASN A 18 -5.865 4.070 11.291 1.00 0.00 O ATOM 221 ND2 ASN A 18 -4.413 3.303 12.770 1.00 0.00 N ATOM 0 H ASN A 18 -3.013 4.996 8.032 1.00 0.00 H new ATOM 0 HA ASN A 18 -3.364 5.277 10.178 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.444 2.897 9.500 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.276 2.279 10.652 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.016 3.584 13.544 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.519 2.850 12.959 1.00 0.00 H new ATOM 228 N ASN A 19 -0.460 4.548 10.446 1.00 0.00 N ATOM 229 CA ASN A 19 0.817 4.339 11.128 1.00 0.00 C ATOM 230 C ASN A 19 1.068 2.895 11.567 1.00 0.00 C ATOM 231 O ASN A 19 1.111 2.569 12.751 1.00 0.00 O ATOM 232 CB ASN A 19 1.160 5.449 12.126 1.00 0.00 C ATOM 233 CG ASN A 19 2.505 6.077 11.783 1.00 0.00 C ATOM 234 OD1 ASN A 19 2.679 6.553 10.661 1.00 0.00 O ATOM 235 ND2 ASN A 19 3.452 6.125 12.696 1.00 0.00 N ATOM 0 H ASN A 19 -0.342 4.912 9.501 1.00 0.00 H new ATOM 0 HA ASN A 19 1.593 4.461 10.372 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.382 6.212 12.112 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.189 5.041 13.137 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.348 6.562 12.479 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.290 5.725 13.620 1.00 0.00 H new ATOM 242 N GLY A 20 1.137 2.017 10.565 1.00 0.00 N ATOM 243 CA GLY A 20 1.761 0.698 10.616 1.00 0.00 C ATOM 244 C GLY A 20 0.775 -0.450 10.873 1.00 0.00 C ATOM 245 O GLY A 20 1.191 -1.583 11.117 1.00 0.00 O ATOM 0 H GLY A 20 0.737 2.220 9.649 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.278 0.515 9.674 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.518 0.696 11.400 1.00 0.00 H new ATOM 249 N THR A 21 -0.532 -0.192 10.770 1.00 0.00 N ATOM 250 CA THR A 21 -1.619 -1.093 11.139 1.00 0.00 C ATOM 251 C THR A 21 -2.811 -0.963 10.151 1.00 0.00 C ATOM 252 O THR A 21 -3.887 -1.513 10.379 1.00 0.00 O ATOM 253 CB THR A 21 -1.864 -0.833 12.645 1.00 0.00 C ATOM 254 OG1 THR A 21 -1.242 -1.856 13.400 1.00 0.00 O ATOM 255 CG2 THR A 21 -3.288 -0.617 13.132 1.00 0.00 C ATOM 0 H THR A 21 -0.874 0.698 10.408 1.00 0.00 H new ATOM 0 HA THR A 21 -1.398 -2.155 11.036 1.00 0.00 H new ATOM 0 HB THR A 21 -1.419 0.150 12.802 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.393 -1.695 14.355 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.283 -0.449 14.209 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.716 0.251 12.631 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.888 -1.499 12.905 1.00 0.00 H new ATOM 263 N GLY A 22 -2.619 -0.270 9.019 1.00 0.00 N ATOM 264 CA GLY A 22 -3.623 -0.097 7.965 1.00 0.00 C ATOM 265 C GLY A 22 -3.676 -1.291 6.997 1.00 0.00 C ATOM 266 O GLY A 22 -3.000 -2.295 7.227 1.00 0.00 O ATOM 0 H GLY A 22 -1.737 0.197 8.808 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.603 0.040 8.421 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.403 0.811 7.404 1.00 0.00 H new ATOM 270 N PRO A 23 -4.455 -1.208 5.902 1.00 0.00 N ATOM 271 CA PRO A 23 -4.581 -2.295 4.933 1.00 0.00 C ATOM 272 C PRO A 23 -3.275 -2.528 4.169 1.00 0.00 C ATOM 273 O PRO A 23 -2.819 -3.666 4.042 1.00 0.00 O ATOM 274 CB PRO A 23 -5.711 -1.883 3.981 1.00 0.00 C ATOM 275 CG PRO A 23 -5.770 -0.360 4.098 1.00 0.00 C ATOM 276 CD PRO A 23 -5.254 -0.058 5.504 1.00 0.00 C ATOM 0 HA PRO A 23 -4.803 -3.237 5.433 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.502 -2.195 2.958 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.658 -2.341 4.267 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.153 0.120 3.338 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.787 0.008 3.962 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.655 0.853 5.511 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.081 0.099 6.196 1.00 0.00 H new ATOM 284 N CYS A 24 -2.681 -1.456 3.638 1.00 0.00 N ATOM 285 CA CYS A 24 -1.417 -1.496 2.925 1.00 0.00 C ATOM 286 C CYS A 24 -0.369 -1.002 3.901 1.00 0.00 C ATOM 287 O CYS A 24 -0.031 0.176 3.915 1.00 0.00 O ATOM 288 CB CYS A 24 -1.496 -0.657 1.644 1.00 0.00 C ATOM 289 SG CYS A 24 -1.702 -1.633 0.142 1.00 0.00 S ATOM 0 H CYS A 24 -3.080 -0.519 3.697 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.160 -2.501 2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.329 0.041 1.729 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.588 -0.060 1.556 1.00 0.00 H new ATOM 294 N ALA A 25 0.099 -1.911 4.753 1.00 0.00 N ATOM 295 CA ALA A 25 0.970 -1.576 5.865 1.00 0.00 C ATOM 296 C ALA A 25 2.287 -2.305 5.765 1.00 0.00 C ATOM 297 O ALA A 25 3.349 -1.704 5.657 1.00 0.00 O ATOM 298 CB ALA A 25 0.279 -1.939 7.162 1.00 0.00 C ATOM 0 H ALA A 25 -0.120 -2.905 4.687 1.00 0.00 H new ATOM 0 HA ALA A 25 1.176 -0.506 5.837 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.928 -1.690 8.002 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.654 -1.381 7.246 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.065 -3.008 7.173 1.00 0.00 H new ATOM 304 N ASN A 26 2.208 -3.625 5.752 1.00 0.00 N ATOM 305 CA ASN A 26 3.334 -4.491 5.480 1.00 0.00 C ATOM 306 C ASN A 26 3.976 -4.174 4.130 1.00 0.00 C ATOM 307 O ASN A 26 5.191 -4.290 4.006 1.00 0.00 O ATOM 308 CB ASN A 26 2.852 -5.948 5.509 1.00 0.00 C ATOM 309 CG ASN A 26 1.619 -6.138 4.630 1.00 0.00 C ATOM 310 OD1 ASN A 26 0.520 -5.751 5.020 1.00 0.00 O ATOM 311 ND2 ASN A 26 1.752 -6.632 3.420 1.00 0.00 N ATOM 0 H ASN A 26 1.341 -4.131 5.934 1.00 0.00 H new ATOM 0 HA ASN A 26 4.094 -4.329 6.245 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.651 -6.605 5.166 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.619 -6.237 6.534 1.00 0.00 H new ATOM 0 HD21 ASN A 26 0.942 -6.695 2.803 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.665 -6.953 3.098 1.00 0.00 H new ATOM 318 N CYS A 27 3.186 -3.690 3.161 1.00 0.00 N ATOM 319 CA CYS A 27 3.677 -3.194 1.884 1.00 0.00 C ATOM 320 C CYS A 27 4.583 -1.967 2.020 1.00 0.00 C ATOM 321 O CYS A 27 5.033 -1.491 0.992 1.00 0.00 O ATOM 322 CB CYS A 27 2.542 -3.016 0.865 1.00 0.00 C ATOM 323 SG CYS A 27 1.649 -4.583 0.686 1.00 0.00 S ATOM 0 H CYS A 27 2.172 -3.635 3.252 1.00 0.00 H new ATOM 0 HA CYS A 27 4.328 -3.968 1.477 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.861 -2.231 1.195 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.947 -2.703 -0.097 1.00 0.00 H new ATOM 328 N LEU A 28 4.889 -1.436 3.212 1.00 0.00 N ATOM 329 CA LEU A 28 5.843 -0.356 3.398 1.00 0.00 C ATOM 330 C LEU A 28 7.167 -0.843 3.955 1.00 0.00 C ATOM 331 O LEU A 28 8.221 -0.578 3.383 1.00 0.00 O ATOM 332 CB LEU A 28 5.216 0.657 4.357 1.00 0.00 C ATOM 333 CG LEU A 28 4.150 1.514 3.682 1.00 0.00 C ATOM 334 CD1 LEU A 28 4.733 2.430 2.613 1.00 0.00 C ATOM 335 CD2 LEU A 28 3.004 0.747 3.040 1.00 0.00 C ATOM 0 H LEU A 28 4.468 -1.757 4.084 1.00 0.00 H new ATOM 0 HA LEU A 28 6.060 0.094 2.429 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.773 0.128 5.201 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.996 1.303 4.760 1.00 0.00 H new ATOM 0 HG LEU A 28 3.747 2.085 4.518 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.934 3.019 2.163 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.465 3.099 3.066 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.218 1.829 1.844 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.303 1.450 2.589 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.397 0.083 2.270 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.490 0.158 3.800 1.00 0.00 H new ATOM 347 N ALA A 29 7.132 -1.471 5.129 1.00 0.00 N ATOM 348 CA ALA A 29 8.337 -1.843 5.845 1.00 0.00 C ATOM 349 C ALA A 29 8.941 -3.075 5.176 1.00 0.00 C ATOM 350 O ALA A 29 9.882 -2.978 4.383 1.00 0.00 O ATOM 351 CB ALA A 29 8.005 -2.037 7.324 1.00 0.00 C ATOM 0 H ALA A 29 6.268 -1.733 5.604 1.00 0.00 H new ATOM 0 HA ALA A 29 9.093 -1.058 5.803 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.908 -2.317 7.866 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.610 -1.107 7.733 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.260 -2.826 7.429 1.00 0.00 H new ATOM 357 N GLY A 30 8.365 -4.244 5.441 1.00 0.00 N ATOM 358 CA GLY A 30 8.759 -5.483 4.811 1.00 0.00 C ATOM 359 C GLY A 30 8.081 -5.598 3.452 1.00 0.00 C ATOM 360 O GLY A 30 7.250 -6.491 3.278 1.00 0.00 O ATOM 0 H GLY A 30 7.602 -4.350 6.110 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.842 -5.515 4.693 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.481 -6.328 5.441 1.00 0.00 H new ATOM 364 N TYR A 31 8.426 -4.720 2.500 1.00 0.00 N ATOM 365 CA TYR A 31 7.865 -4.748 1.150 1.00 0.00 C ATOM 366 C TYR A 31 8.864 -5.105 0.040 1.00 0.00 C ATOM 367 O TYR A 31 8.745 -4.576 -1.068 1.00 0.00 O ATOM 368 CB TYR A 31 7.307 -3.324 0.911 1.00 0.00 C ATOM 369 CG TYR A 31 8.243 -2.261 0.345 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.600 -2.255 0.692 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.757 -1.305 -0.567 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.437 -1.250 0.189 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.591 -0.321 -1.135 1.00 0.00 C ATOM 374 CZ TYR A 31 9.940 -0.270 -0.704 1.00 0.00 C ATOM 375 OH TYR A 31 10.789 0.689 -1.168 1.00 0.00 O ATOM 0 H TYR A 31 9.103 -3.971 2.648 1.00 0.00 H new ATOM 0 HA TYR A 31 7.114 -5.536 1.099 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.456 -3.410 0.235 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.922 -2.955 1.862 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.998 -3.019 1.343 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.712 -1.326 -0.840 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.475 -1.223 0.486 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.215 0.371 -1.874 1.00 0.00 H new ATOM 0 HH TYR A 31 10.391 1.574 -1.029 1.00 0.00 H new ATOM 385 N PRO A 32 9.652 -6.183 0.136 1.00 0.00 N ATOM 386 CA PRO A 32 10.695 -6.400 -0.852 1.00 0.00 C ATOM 387 C PRO A 32 10.127 -7.056 -2.123 1.00 0.00 C ATOM 388 O PRO A 32 10.828 -7.165 -3.127 1.00 0.00 O ATOM 389 CB PRO A 32 11.717 -7.288 -0.155 1.00 0.00 C ATOM 390 CG PRO A 32 10.866 -8.110 0.811 1.00 0.00 C ATOM 391 CD PRO A 32 9.753 -7.144 1.213 1.00 0.00 C ATOM 0 HA PRO A 32 11.146 -5.467 -1.190 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.248 -7.923 -0.864 1.00 0.00 H new ATOM 0 HB3 PRO A 32 12.469 -6.700 0.371 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.468 -9.005 0.334 1.00 0.00 H new ATOM 0 HG3 PRO A 32 11.444 -8.439 1.675 1.00 0.00 H new ATOM 0 HD2 PRO A 32 8.810 -7.672 1.355 1.00 0.00 H new ATOM 0 HD3 PRO A 32 9.987 -6.650 2.156 1.00 0.00 H new ATOM 399 N ALA A 33 8.853 -7.469 -2.076 1.00 0.00 N ATOM 400 CA ALA A 33 8.066 -8.036 -3.160 1.00 0.00 C ATOM 401 C ALA A 33 6.802 -7.212 -3.453 1.00 0.00 C ATOM 402 O ALA A 33 6.010 -7.593 -4.315 1.00 0.00 O ATOM 403 CB ALA A 33 7.644 -9.438 -2.733 1.00 0.00 C ATOM 0 H ALA A 33 8.314 -7.407 -1.212 1.00 0.00 H new ATOM 0 HA ALA A 33 8.672 -8.043 -4.066 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.050 -9.896 -3.524 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.531 -10.044 -2.548 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.049 -9.377 -1.822 1.00 0.00 H new ATOM 409 N GLY A 34 6.568 -6.114 -2.729 1.00 0.00 N ATOM 410 CA GLY A 34 5.347 -5.331 -2.818 1.00 0.00 C ATOM 411 C GLY A 34 5.086 -4.805 -4.230 1.00 0.00 C ATOM 412 O GLY A 34 3.927 -4.691 -4.611 1.00 0.00 O ATOM 0 H GLY A 34 7.238 -5.743 -2.055 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.503 -5.944 -2.501 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.408 -4.490 -2.127 1.00 0.00 H new ATOM 416 N CYS A 35 6.129 -4.537 -5.024 1.00 0.00 N ATOM 417 CA CYS A 35 5.996 -4.103 -6.419 1.00 0.00 C ATOM 418 C CYS A 35 5.386 -5.187 -7.307 1.00 0.00 C ATOM 419 O CYS A 35 4.821 -4.883 -8.357 1.00 0.00 O ATOM 420 CB CYS A 35 7.381 -3.748 -6.967 1.00 0.00 C ATOM 421 SG CYS A 35 8.251 -2.599 -5.884 1.00 0.00 S ATOM 0 H CYS A 35 7.097 -4.616 -4.713 1.00 0.00 H new ATOM 0 HA CYS A 35 5.331 -3.240 -6.432 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.971 -4.657 -7.082 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.278 -3.307 -7.958 1.00 0.00 H new ATOM 426 N SER A 36 5.524 -6.452 -6.913 1.00 0.00 N ATOM 427 CA SER A 36 4.976 -7.592 -7.620 1.00 0.00 C ATOM 428 C SER A 36 3.586 -7.942 -7.079 1.00 0.00 C ATOM 429 O SER A 36 2.789 -8.575 -7.777 1.00 0.00 O ATOM 430 CB SER A 36 5.949 -8.756 -7.414 1.00 0.00 C ATOM 431 OG SER A 36 5.669 -9.831 -8.280 1.00 0.00 O ATOM 0 H SER A 36 6.035 -6.712 -6.069 1.00 0.00 H new ATOM 0 HA SER A 36 4.860 -7.372 -8.681 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.969 -8.411 -7.581 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.893 -9.098 -6.380 1.00 0.00 H new ATOM 0 HG SER A 36 6.311 -10.555 -8.121 1.00 0.00 H new ATOM 437 N ASN A 37 3.281 -7.587 -5.833 1.00 0.00 N ATOM 438 CA ASN A 37 2.002 -7.892 -5.207 1.00 0.00 C ATOM 439 C ASN A 37 0.984 -6.892 -5.731 1.00 0.00 C ATOM 440 O ASN A 37 0.856 -5.821 -5.161 1.00 0.00 O ATOM 441 CB ASN A 37 2.100 -7.836 -3.667 1.00 0.00 C ATOM 442 CG ASN A 37 1.886 -9.197 -3.042 1.00 0.00 C ATOM 443 OD1 ASN A 37 2.752 -9.752 -2.374 1.00 0.00 O ATOM 444 ND2 ASN A 37 0.700 -9.739 -3.217 1.00 0.00 N ATOM 0 H ASN A 37 3.922 -7.075 -5.226 1.00 0.00 H new ATOM 0 HA ASN A 37 1.696 -8.908 -5.457 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.079 -7.453 -3.379 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.358 -7.137 -3.280 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.484 -10.641 -2.793 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.003 -9.257 -3.777 1.00 0.00 H new ATOM 451 N SER A 38 0.254 -7.225 -6.789 1.00 0.00 N ATOM 452 CA SER A 38 -0.741 -6.399 -7.464 1.00 0.00 C ATOM 453 C SER A 38 -1.672 -5.628 -6.512 1.00 0.00 C ATOM 454 O SER A 38 -1.991 -4.472 -6.804 1.00 0.00 O ATOM 455 CB SER A 38 -1.506 -7.310 -8.406 1.00 0.00 C ATOM 456 OG SER A 38 -0.654 -7.617 -9.499 1.00 0.00 O ATOM 0 H SER A 38 0.348 -8.141 -7.228 1.00 0.00 H new ATOM 0 HA SER A 38 -0.232 -5.606 -8.013 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.812 -8.221 -7.892 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.415 -6.821 -8.756 1.00 0.00 H new ATOM 0 HG SER A 38 -1.124 -8.208 -10.124 1.00 0.00 H new ATOM 462 N ASP A 39 -2.057 -6.234 -5.384 1.00 0.00 N ATOM 463 CA ASP A 39 -2.872 -5.650 -4.306 1.00 0.00 C ATOM 464 C ASP A 39 -2.207 -4.399 -3.689 1.00 0.00 C ATOM 465 O ASP A 39 -2.888 -3.449 -3.307 1.00 0.00 O ATOM 466 CB ASP A 39 -3.096 -6.763 -3.264 1.00 0.00 C ATOM 467 CG ASP A 39 -3.888 -6.358 -2.012 1.00 0.00 C ATOM 468 OD1 ASP A 39 -5.081 -5.992 -2.112 1.00 0.00 O ATOM 469 OD2 ASP A 39 -3.345 -6.590 -0.905 1.00 0.00 O ATOM 0 H ASP A 39 -1.795 -7.199 -5.185 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.827 -5.298 -4.697 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.617 -7.589 -3.749 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.123 -7.141 -2.949 1.00 0.00 H new ATOM 474 N CYS A 40 -0.872 -4.332 -3.701 1.00 0.00 N ATOM 475 CA CYS A 40 -0.005 -3.263 -3.202 1.00 0.00 C ATOM 476 C CYS A 40 0.762 -2.544 -4.318 1.00 0.00 C ATOM 477 O CYS A 40 1.270 -1.456 -4.075 1.00 0.00 O ATOM 478 CB CYS A 40 0.992 -3.853 -2.189 1.00 0.00 C ATOM 479 SG CYS A 40 0.164 -4.257 -0.641 1.00 0.00 S ATOM 0 H CYS A 40 -0.322 -5.095 -4.096 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.646 -2.520 -2.729 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.453 -4.749 -2.605 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.794 -3.139 -2.002 1.00 0.00 H new ATOM 484 N THR A 41 0.848 -3.095 -5.526 1.00 0.00 N ATOM 485 CA THR A 41 1.654 -2.576 -6.614 1.00 0.00 C ATOM 486 C THR A 41 1.325 -1.111 -6.900 1.00 0.00 C ATOM 487 O THR A 41 2.217 -0.279 -6.781 1.00 0.00 O ATOM 488 CB THR A 41 1.461 -3.505 -7.817 1.00 0.00 C ATOM 489 OG1 THR A 41 2.085 -4.739 -7.559 1.00 0.00 O ATOM 490 CG2 THR A 41 1.943 -3.039 -9.176 1.00 0.00 C ATOM 0 H THR A 41 0.340 -3.943 -5.777 1.00 0.00 H new ATOM 0 HA THR A 41 2.712 -2.569 -6.352 1.00 0.00 H new ATOM 0 HB THR A 41 0.375 -3.550 -7.905 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.007 -4.715 -7.892 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.734 -3.808 -9.920 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.426 -2.119 -9.450 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.017 -2.854 -9.138 1.00 0.00 H new ATOM 498 N ALA A 42 0.079 -0.774 -7.258 1.00 0.00 N ATOM 499 CA ALA A 42 -0.264 0.602 -7.622 1.00 0.00 C ATOM 500 C ALA A 42 -0.122 1.559 -6.433 1.00 0.00 C ATOM 501 O ALA A 42 0.323 2.692 -6.617 1.00 0.00 O ATOM 502 CB ALA A 42 -1.672 0.673 -8.210 1.00 0.00 C ATOM 0 H ALA A 42 -0.700 -1.431 -7.302 1.00 0.00 H new ATOM 0 HA ALA A 42 0.446 0.923 -8.385 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.905 1.705 -8.473 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.725 0.050 -9.103 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.392 0.315 -7.474 1.00 0.00 H new ATOM 508 N PHE A 43 -0.448 1.100 -5.218 1.00 0.00 N ATOM 509 CA PHE A 43 -0.198 1.842 -3.987 1.00 0.00 C ATOM 510 C PHE A 43 1.274 2.250 -3.934 1.00 0.00 C ATOM 511 O PHE A 43 1.589 3.433 -3.828 1.00 0.00 O ATOM 512 CB PHE A 43 -0.638 0.993 -2.778 1.00 0.00 C ATOM 513 CG PHE A 43 -0.357 1.556 -1.401 1.00 0.00 C ATOM 514 CD1 PHE A 43 0.956 1.529 -0.911 1.00 0.00 C ATOM 515 CD2 PHE A 43 -1.392 2.003 -0.563 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.254 1.988 0.374 1.00 0.00 C ATOM 517 CE2 PHE A 43 -1.110 2.410 0.752 1.00 0.00 C ATOM 518 CZ PHE A 43 0.217 2.411 1.215 1.00 0.00 C ATOM 0 H PHE A 43 -0.896 0.196 -5.066 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.785 2.760 -3.958 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.711 0.819 -2.860 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.151 0.021 -2.852 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.749 1.147 -1.537 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.407 2.034 -0.930 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.278 2.017 0.717 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.911 2.721 1.406 1.00 0.00 H new ATOM 0 HZ PHE A 43 0.437 2.738 2.220 1.00 0.00 H new ATOM 528 N LEU A 44 2.193 1.285 -4.009 1.00 0.00 N ATOM 529 CA LEU A 44 3.614 1.580 -3.905 1.00 0.00 C ATOM 530 C LEU A 44 4.192 2.294 -5.129 1.00 0.00 C ATOM 531 O LEU A 44 5.152 3.050 -5.009 1.00 0.00 O ATOM 532 CB LEU A 44 4.395 0.298 -3.645 1.00 0.00 C ATOM 533 CG LEU A 44 3.944 -0.472 -2.392 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.637 -1.835 -2.419 1.00 0.00 C ATOM 535 CD2 LEU A 44 4.172 0.319 -1.096 1.00 0.00 C ATOM 0 H LEU A 44 1.975 0.297 -4.141 1.00 0.00 H new ATOM 0 HA LEU A 44 3.717 2.270 -3.068 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.299 -0.355 -4.513 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.452 0.544 -3.546 1.00 0.00 H new ATOM 0 HG LEU A 44 2.864 -0.622 -2.406 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.340 -2.411 -1.543 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.347 -2.373 -3.322 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.718 -1.694 -2.412 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.836 -0.273 -0.245 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.234 0.541 -0.987 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.609 1.251 -1.135 1.00 0.00 H new ATOM 547 N SER A 45 3.610 2.089 -6.302 1.00 0.00 N ATOM 548 CA SER A 45 3.900 2.844 -7.516 1.00 0.00 C ATOM 549 C SER A 45 3.743 4.347 -7.233 1.00 0.00 C ATOM 550 O SER A 45 4.592 5.148 -7.630 1.00 0.00 O ATOM 551 CB SER A 45 2.996 2.329 -8.642 1.00 0.00 C ATOM 552 OG SER A 45 3.548 2.509 -9.930 1.00 0.00 O ATOM 0 H SER A 45 2.900 1.370 -6.441 1.00 0.00 H new ATOM 0 HA SER A 45 4.930 2.700 -7.842 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.799 1.269 -8.484 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.036 2.843 -8.591 1.00 0.00 H new ATOM 0 HG SER A 45 2.927 2.160 -10.604 1.00 0.00 H new ATOM 558 N GLN A 46 2.714 4.726 -6.470 1.00 0.00 N ATOM 559 CA GLN A 46 2.594 6.059 -5.902 1.00 0.00 C ATOM 560 C GLN A 46 3.631 6.232 -4.777 1.00 0.00 C ATOM 561 O GLN A 46 4.610 6.952 -4.971 1.00 0.00 O ATOM 562 CB GLN A 46 1.121 6.339 -5.529 1.00 0.00 C ATOM 563 CG GLN A 46 0.267 6.335 -6.814 1.00 0.00 C ATOM 564 CD GLN A 46 -1.013 7.161 -6.721 1.00 0.00 C ATOM 565 OE1 GLN A 46 -0.974 8.386 -6.722 1.00 0.00 O ATOM 566 NE2 GLN A 46 -2.173 6.531 -6.812 1.00 0.00 N ATOM 0 H GLN A 46 1.939 4.108 -6.231 1.00 0.00 H new ATOM 0 HA GLN A 46 2.840 6.836 -6.626 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.758 5.582 -4.834 1.00 0.00 H new ATOM 0 HB3 GLN A 46 1.037 7.301 -5.024 1.00 0.00 H new ATOM 0 HG2 GLN A 46 0.871 6.714 -7.639 1.00 0.00 H new ATOM 0 HG3 GLN A 46 0.004 5.306 -7.058 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -2.201 5.511 -6.811 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -3.039 7.065 -6.883 1.00 0.00 H new ATOM 575 N CYS A 47 3.485 5.542 -3.639 1.00 0.00 N ATOM 576 CA CYS A 47 4.190 5.845 -2.384 1.00 0.00 C ATOM 577 C CYS A 47 5.720 5.682 -2.397 1.00 0.00 C ATOM 578 O CYS A 47 6.392 6.138 -1.473 1.00 0.00 O ATOM 579 CB CYS A 47 3.622 4.973 -1.257 1.00 0.00 C ATOM 580 SG CYS A 47 3.650 5.824 0.341 1.00 0.00 S ATOM 0 H CYS A 47 2.860 4.740 -3.562 1.00 0.00 H new ATOM 0 HA CYS A 47 4.015 6.910 -2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.597 4.690 -1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.199 4.051 -1.187 1.00 0.00 H new ATOM 585 N TYR A 48 6.276 5.007 -3.397 1.00 0.00 N ATOM 586 CA TYR A 48 7.701 4.727 -3.542 1.00 0.00 C ATOM 587 C TYR A 48 8.179 5.107 -4.936 1.00 0.00 C ATOM 588 O TYR A 48 9.184 5.800 -5.081 1.00 0.00 O ATOM 589 CB TYR A 48 7.996 3.273 -3.211 1.00 0.00 C ATOM 590 CG TYR A 48 8.100 3.089 -1.715 1.00 0.00 C ATOM 591 CD1 TYR A 48 9.199 3.607 -1.005 1.00 0.00 C ATOM 592 CD2 TYR A 48 7.094 2.398 -1.033 1.00 0.00 C ATOM 593 CE1 TYR A 48 9.317 3.398 0.375 1.00 0.00 C ATOM 594 CE2 TYR A 48 7.260 2.096 0.326 1.00 0.00 C ATOM 595 CZ TYR A 48 8.350 2.624 1.047 1.00 0.00 C ATOM 596 OH TYR A 48 8.439 2.440 2.389 1.00 0.00 O ATOM 0 H TYR A 48 5.722 4.623 -4.163 1.00 0.00 H new ATOM 0 HA TYR A 48 8.257 5.338 -2.831 1.00 0.00 H new ATOM 0 HB2 TYR A 48 7.207 2.635 -3.609 1.00 0.00 H new ATOM 0 HB3 TYR A 48 8.927 2.965 -3.688 1.00 0.00 H new ATOM 0 HD1 TYR A 48 9.958 4.170 -1.528 1.00 0.00 H new ATOM 0 HD2 TYR A 48 6.194 2.099 -1.550 1.00 0.00 H new ATOM 0 HE1 TYR A 48 10.144 3.827 0.921 1.00 0.00 H new ATOM 0 HE2 TYR A 48 6.548 1.454 0.824 1.00 0.00 H new ATOM 0 HH TYR A 48 8.376 1.483 2.593 1.00 0.00 H new ATOM 606 N GLY A 49 7.430 4.703 -5.961 1.00 0.00 N ATOM 607 CA GLY A 49 7.912 4.637 -7.337 1.00 0.00 C ATOM 608 C GLY A 49 7.913 3.197 -7.852 1.00 0.00 C ATOM 609 O GLY A 49 8.389 2.944 -8.958 1.00 0.00 O ATOM 0 H GLY A 49 6.459 4.409 -5.856 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.281 5.255 -7.976 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.920 5.047 -7.392 1.00 0.00 H new ATOM 613 N GLY A 50 7.374 2.251 -7.069 1.00 0.00 N ATOM 614 CA GLY A 50 7.218 0.858 -7.445 1.00 0.00 C ATOM 615 C GLY A 50 8.567 0.235 -7.764 1.00 0.00 C ATOM 616 O GLY A 50 8.797 -0.186 -8.901 1.00 0.00 O ATOM 0 H GLY A 50 7.028 2.451 -6.131 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.740 0.308 -6.634 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.562 0.781 -8.312 1.00 0.00 H new ATOM 620 N CYS A 51 9.429 0.130 -6.745 1.00 0.00 N ATOM 621 CA CYS A 51 10.808 -0.317 -6.907 1.00 0.00 C ATOM 622 C CYS A 51 11.526 0.560 -7.927 1.00 0.00 C ATOM 623 O CYS A 51 12.164 0.003 -8.849 1.00 0.00 O ATOM 624 CB CYS A 51 10.894 -1.822 -7.244 1.00 0.00 C ATOM 625 SG CYS A 51 10.238 -3.016 -6.058 1.00 0.00 S ATOM 626 OXT CYS A 51 11.581 1.782 -7.706 1.00 0.00 O ATOM 0 H CYS A 51 9.183 0.355 -5.781 1.00 0.00 H new ATOM 0 HA CYS A 51 11.323 -0.203 -5.953 1.00 0.00 H new ATOM 0 HB2 CYS A 51 10.377 -1.979 -8.191 1.00 0.00 H new ATOM 0 HB3 CYS A 51 11.944 -2.064 -7.410 1.00 0.00 H new