USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -123:sc= 0.115 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.114 X(o=-0.11,f=-0.11) 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 -50:sc=0.000661 USER MOD Single : A 18 ASN : amide:sc= -0.16 K(o=-0.16,f=-1.9!) USER MOD Single : A 19 ASN : amide:sc=-0.00501 X(o=-0.005,f=-0.15) USER MOD Single : A 21 THR OG1 : rot 12:sc= 1.24 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot -126:sc= 0.844 USER MOD Single : A 36 SER OG : rot -54:sc= 0.763 USER MOD Single : A 37 ASN : amide:sc= -0.173 X(o=-0.17,f=0) USER MOD Single : A 38 SER OG : rot 180:sc=0.000662 USER MOD Single : A 41 THR OG1 : rot -118:sc= 0.932 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.0148 X(o=-0.015,f=0) USER MOD Single : A 48 TYR OH : rot -91:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.468 -8.334 -1.448 1.00 0.00 N ATOM 2 CA GLY A 1 -8.188 -7.709 -1.083 1.00 0.00 C ATOM 3 C GLY A 1 -8.393 -6.391 -0.366 1.00 0.00 C ATOM 4 O GLY A 1 -9.532 -5.988 -0.122 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.521 -9.286 -1.032 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.253 -7.755 -1.087 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.537 -8.404 -2.483 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.621 -8.386 -0.444 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.593 -7.546 -1.982 1.00 0.00 H new ATOM 10 N GLU A 2 -7.297 -5.751 0.044 1.00 0.00 N ATOM 11 CA GLU A 2 -7.321 -4.764 1.121 1.00 0.00 C ATOM 12 C GLU A 2 -6.820 -3.393 0.692 1.00 0.00 C ATOM 13 O GLU A 2 -7.393 -2.384 1.107 1.00 0.00 O ATOM 14 CB GLU A 2 -6.598 -5.299 2.367 1.00 0.00 C ATOM 15 CG GLU A 2 -5.107 -5.554 2.121 1.00 0.00 C ATOM 16 CD GLU A 2 -4.428 -6.520 3.103 1.00 0.00 C ATOM 17 OE1 GLU A 2 -5.117 -7.241 3.854 1.00 0.00 O ATOM 18 OE2 GLU A 2 -3.179 -6.639 3.049 1.00 0.00 O ATOM 0 H GLU A 2 -6.373 -5.902 -0.360 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.366 -4.607 1.388 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -6.711 -4.584 3.182 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -7.073 -6.226 2.688 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -4.986 -5.946 1.111 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.583 -4.599 2.157 1.00 0.00 H new ATOM 25 N CYS A 3 -5.762 -3.345 -0.114 1.00 0.00 N ATOM 26 CA CYS A 3 -5.069 -2.099 -0.404 1.00 0.00 C ATOM 27 C CYS A 3 -5.740 -1.384 -1.584 1.00 0.00 C ATOM 28 O CYS A 3 -6.011 -0.183 -1.494 1.00 0.00 O ATOM 29 CB CYS A 3 -3.579 -2.392 -0.598 1.00 0.00 C ATOM 30 SG CYS A 3 -2.583 -0.982 -1.128 1.00 0.00 S ATOM 0 H CYS A 3 -5.366 -4.162 -0.579 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.140 -1.402 0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.174 -2.771 0.340 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.474 -3.188 -1.335 1.00 0.00 H new ATOM 35 N GLU A 4 -6.131 -2.120 -2.633 1.00 0.00 N ATOM 36 CA GLU A 4 -6.993 -1.587 -3.697 1.00 0.00 C ATOM 37 C GLU A 4 -8.314 -1.096 -3.098 1.00 0.00 C ATOM 38 O GLU A 4 -8.828 -0.052 -3.496 1.00 0.00 O ATOM 39 CB GLU A 4 -7.318 -2.655 -4.751 1.00 0.00 C ATOM 40 CG GLU A 4 -6.131 -3.119 -5.604 1.00 0.00 C ATOM 41 CD GLU A 4 -6.551 -4.272 -6.516 1.00 0.00 C ATOM 42 OE1 GLU A 4 -6.835 -5.363 -5.968 1.00 0.00 O ATOM 43 OE2 GLU A 4 -6.607 -4.098 -7.757 1.00 0.00 O ATOM 0 H GLU A 4 -5.861 -3.094 -2.768 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.452 -0.769 -4.173 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.742 -3.523 -4.246 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.090 -2.264 -5.414 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.759 -2.289 -6.204 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.313 -3.437 -4.958 1.00 0.00 H new ATOM 50 N GLN A 5 -8.840 -1.819 -2.107 1.00 0.00 N ATOM 51 CA GLN A 5 -10.107 -1.520 -1.457 1.00 0.00 C ATOM 52 C GLN A 5 -10.067 -0.170 -0.739 1.00 0.00 C ATOM 53 O GLN A 5 -11.100 0.488 -0.604 1.00 0.00 O ATOM 54 CB GLN A 5 -10.416 -2.668 -0.480 1.00 0.00 C ATOM 55 CG GLN A 5 -11.841 -2.676 0.072 1.00 0.00 C ATOM 56 CD GLN A 5 -12.854 -2.882 -1.042 1.00 0.00 C ATOM 57 OE1 GLN A 5 -13.046 -3.999 -1.521 1.00 0.00 O ATOM 58 NE2 GLN A 5 -13.509 -1.834 -1.499 1.00 0.00 N ATOM 0 H GLN A 5 -8.381 -2.648 -1.729 1.00 0.00 H new ATOM 0 HA GLN A 5 -10.897 -1.442 -2.204 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.232 -3.616 -0.986 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -9.718 -2.612 0.356 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -11.944 -3.469 0.813 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.043 -1.734 0.583 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.342 -0.912 -1.095 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.183 -1.944 -2.257 1.00 0.00 H new ATOM 67 N CYS A 6 -8.891 0.250 -0.276 1.00 0.00 N ATOM 68 CA CYS A 6 -8.702 1.553 0.332 1.00 0.00 C ATOM 69 C CYS A 6 -8.610 2.638 -0.751 1.00 0.00 C ATOM 70 O CYS A 6 -9.148 3.729 -0.571 1.00 0.00 O ATOM 71 CB CYS A 6 -7.452 1.496 1.201 1.00 0.00 C ATOM 72 SG CYS A 6 -7.413 2.724 2.523 1.00 0.00 S ATOM 0 H CYS A 6 -8.041 -0.313 -0.315 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.553 1.813 0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.374 0.502 1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.576 1.633 0.567 1.00 0.00 H new ATOM 77 N PHE A 7 -8.000 2.330 -1.900 1.00 0.00 N ATOM 78 CA PHE A 7 -7.991 3.209 -3.067 1.00 0.00 C ATOM 79 C PHE A 7 -9.407 3.429 -3.627 1.00 0.00 C ATOM 80 O PHE A 7 -9.701 4.535 -4.091 1.00 0.00 O ATOM 81 CB PHE A 7 -7.023 2.671 -4.137 1.00 0.00 C ATOM 82 CG PHE A 7 -5.712 3.427 -4.203 1.00 0.00 C ATOM 83 CD1 PHE A 7 -5.642 4.642 -4.913 1.00 0.00 C ATOM 84 CD2 PHE A 7 -4.577 2.962 -3.510 1.00 0.00 C ATOM 85 CE1 PHE A 7 -4.461 5.404 -4.910 1.00 0.00 C ATOM 86 CE2 PHE A 7 -3.391 3.720 -3.534 1.00 0.00 C ATOM 87 CZ PHE A 7 -3.331 4.945 -4.215 1.00 0.00 C ATOM 0 H PHE A 7 -7.495 1.456 -2.044 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.630 4.188 -2.752 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.817 1.620 -3.933 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.509 2.718 -5.111 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.503 4.991 -5.464 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.616 2.031 -2.964 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.423 6.343 -5.442 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.515 3.353 -3.021 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.423 5.530 -4.205 1.00 0.00 H new ATOM 97 N SER A 8 -10.311 2.444 -3.550 1.00 0.00 N ATOM 98 CA SER A 8 -11.729 2.654 -3.849 1.00 0.00 C ATOM 99 C SER A 8 -12.329 3.737 -2.948 1.00 0.00 C ATOM 100 O SER A 8 -13.143 4.539 -3.406 1.00 0.00 O ATOM 101 CB SER A 8 -12.525 1.359 -3.659 1.00 0.00 C ATOM 102 OG SER A 8 -12.326 0.450 -4.720 1.00 0.00 O ATOM 0 H SER A 8 -10.081 1.488 -3.281 1.00 0.00 H new ATOM 0 HA SER A 8 -11.794 2.973 -4.889 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.232 0.889 -2.720 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.586 1.595 -3.579 1.00 0.00 H new ATOM 0 HG SER A 8 -12.850 -0.362 -4.558 1.00 0.00 H new ATOM 108 N ASP A 9 -11.918 3.784 -1.679 1.00 0.00 N ATOM 109 CA ASP A 9 -12.428 4.723 -0.679 1.00 0.00 C ATOM 110 C ASP A 9 -11.606 6.017 -0.676 1.00 0.00 C ATOM 111 O ASP A 9 -11.320 6.604 0.372 1.00 0.00 O ATOM 112 CB ASP A 9 -12.411 4.027 0.688 1.00 0.00 C ATOM 113 CG ASP A 9 -13.431 4.587 1.684 1.00 0.00 C ATOM 114 OD1 ASP A 9 -14.527 5.029 1.266 1.00 0.00 O ATOM 115 OD2 ASP A 9 -13.210 4.401 2.902 1.00 0.00 O ATOM 0 H ASP A 9 -11.205 3.155 -1.310 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.452 5.010 -0.919 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -12.604 2.964 0.545 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.413 4.115 1.117 1.00 0.00 H new ATOM 120 N GLY A 10 -11.202 6.457 -1.870 1.00 0.00 N ATOM 121 CA GLY A 10 -10.497 7.706 -2.108 1.00 0.00 C ATOM 122 C GLY A 10 -9.067 7.744 -1.578 1.00 0.00 C ATOM 123 O GLY A 10 -8.464 8.821 -1.599 1.00 0.00 O ATOM 0 H GLY A 10 -11.366 5.928 -2.727 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.477 7.897 -3.181 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.061 8.518 -1.650 1.00 0.00 H new ATOM 127 N GLY A 11 -8.528 6.641 -1.062 1.00 0.00 N ATOM 128 CA GLY A 11 -7.309 6.672 -0.279 1.00 0.00 C ATOM 129 C GLY A 11 -6.059 6.798 -1.143 1.00 0.00 C ATOM 130 O GLY A 11 -5.913 6.048 -2.103 1.00 0.00 O ATOM 0 H GLY A 11 -8.926 5.709 -1.178 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.350 7.509 0.418 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.243 5.763 0.319 1.00 0.00 H new ATOM 134 N ASP A 12 -5.149 7.707 -0.775 1.00 0.00 N ATOM 135 CA ASP A 12 -3.863 7.931 -1.447 1.00 0.00 C ATOM 136 C ASP A 12 -2.783 7.025 -0.829 1.00 0.00 C ATOM 137 O ASP A 12 -2.682 5.860 -1.200 1.00 0.00 O ATOM 138 CB ASP A 12 -3.434 9.399 -1.343 1.00 0.00 C ATOM 139 CG ASP A 12 -4.089 10.383 -2.305 1.00 0.00 C ATOM 140 OD1 ASP A 12 -5.150 10.946 -1.950 1.00 0.00 O ATOM 141 OD2 ASP A 12 -3.380 10.842 -3.228 1.00 0.00 O ATOM 0 H ASP A 12 -5.291 8.326 0.023 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.983 7.685 -2.502 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.631 9.738 -0.326 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.355 9.448 -1.492 1.00 0.00 H new ATOM 146 N CYS A 13 -1.994 7.523 0.137 1.00 0.00 N ATOM 147 CA CYS A 13 -0.822 6.841 0.685 1.00 0.00 C ATOM 148 C CYS A 13 -0.809 6.892 2.209 1.00 0.00 C ATOM 149 O CYS A 13 -0.544 5.879 2.865 1.00 0.00 O ATOM 150 CB CYS A 13 0.466 7.469 0.127 1.00 0.00 C ATOM 151 SG CYS A 13 0.794 7.141 -1.623 1.00 0.00 S ATOM 0 H CYS A 13 -2.162 8.433 0.565 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.874 5.795 0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.417 8.548 0.274 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.311 7.105 0.712 1.00 0.00 H new ATOM 156 N THR A 14 -1.082 8.052 2.804 1.00 0.00 N ATOM 157 CA THR A 14 -1.206 8.186 4.247 1.00 0.00 C ATOM 158 C THR A 14 -2.446 7.425 4.715 1.00 0.00 C ATOM 159 O THR A 14 -2.318 6.513 5.534 1.00 0.00 O ATOM 160 CB THR A 14 -1.236 9.674 4.622 1.00 0.00 C ATOM 161 OG1 THR A 14 -0.103 10.317 4.068 1.00 0.00 O ATOM 162 CG2 THR A 14 -1.237 9.906 6.134 1.00 0.00 C ATOM 0 H THR A 14 -1.223 8.924 2.295 1.00 0.00 H new ATOM 0 HA THR A 14 -0.347 7.749 4.756 1.00 0.00 H new ATOM 0 HB THR A 14 -2.163 10.085 4.223 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.119 11.268 4.304 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.259 10.977 6.338 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.116 9.435 6.574 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.337 9.472 6.569 1.00 0.00 H new ATOM 170 N THR A 15 -3.627 7.730 4.163 1.00 0.00 N ATOM 171 CA THR A 15 -4.899 7.314 4.756 1.00 0.00 C ATOM 172 C THR A 15 -5.258 5.850 4.422 1.00 0.00 C ATOM 173 O THR A 15 -6.432 5.479 4.443 1.00 0.00 O ATOM 174 CB THR A 15 -5.934 8.308 4.175 1.00 0.00 C ATOM 175 OG1 THR A 15 -7.116 8.418 4.939 1.00 0.00 O ATOM 176 CG2 THR A 15 -6.296 8.092 2.705 1.00 0.00 C ATOM 0 H THR A 15 -3.725 8.267 3.301 1.00 0.00 H new ATOM 0 HA THR A 15 -4.864 7.338 5.845 1.00 0.00 H new ATOM 0 HB THR A 15 -5.392 9.252 4.235 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.468 7.523 5.128 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.027 8.839 2.397 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.400 8.186 2.092 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.720 7.096 2.577 1.00 0.00 H new ATOM 184 N CYS A 16 -4.252 4.984 4.318 1.00 0.00 N ATOM 185 CA CYS A 16 -4.297 3.558 4.018 1.00 0.00 C ATOM 186 C CYS A 16 -3.016 2.874 4.515 1.00 0.00 C ATOM 187 O CYS A 16 -2.994 1.648 4.612 1.00 0.00 O ATOM 188 CB CYS A 16 -4.451 3.378 2.502 1.00 0.00 C ATOM 189 SG CYS A 16 -6.011 4.013 1.843 1.00 0.00 S ATOM 0 H CYS A 16 -3.291 5.297 4.456 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.145 3.098 4.526 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.624 3.881 2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.371 2.318 2.262 1.00 0.00 H new ATOM 194 N PHE A 17 -1.973 3.636 4.889 1.00 0.00 N ATOM 195 CA PHE A 17 -0.922 3.123 5.753 1.00 0.00 C ATOM 196 C PHE A 17 -1.415 3.076 7.191 1.00 0.00 C ATOM 197 O PHE A 17 -1.216 2.060 7.857 1.00 0.00 O ATOM 198 CB PHE A 17 0.351 3.978 5.668 1.00 0.00 C ATOM 199 CG PHE A 17 1.499 3.414 6.490 1.00 0.00 C ATOM 200 CD1 PHE A 17 1.839 2.071 6.288 1.00 0.00 C ATOM 201 CD2 PHE A 17 2.211 4.159 7.451 1.00 0.00 C ATOM 202 CE1 PHE A 17 2.878 1.454 6.996 1.00 0.00 C ATOM 203 CE2 PHE A 17 3.275 3.552 8.151 1.00 0.00 C ATOM 204 CZ PHE A 17 3.601 2.201 7.933 1.00 0.00 C ATOM 0 H PHE A 17 -1.845 4.606 4.601 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.672 2.117 5.414 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.661 4.056 4.626 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.128 4.988 6.011 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.283 1.493 5.564 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.944 5.186 7.650 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.118 0.416 6.821 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.846 4.131 8.862 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.406 1.742 8.487 1.00 0.00 H new ATOM 214 N ASN A 18 -2.076 4.154 7.645 1.00 0.00 N ATOM 215 CA ASN A 18 -2.623 4.310 8.996 1.00 0.00 C ATOM 216 C ASN A 18 -1.601 3.846 10.034 1.00 0.00 C ATOM 217 O ASN A 18 -1.816 2.911 10.806 1.00 0.00 O ATOM 218 CB ASN A 18 -3.900 3.496 9.094 1.00 0.00 C ATOM 219 CG ASN A 18 -4.682 3.674 10.389 1.00 0.00 C ATOM 220 OD1 ASN A 18 -4.222 4.265 11.366 1.00 0.00 O ATOM 221 ND2 ASN A 18 -5.889 3.138 10.424 1.00 0.00 N ATOM 0 H ASN A 18 -2.248 4.969 7.056 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.845 5.359 9.193 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.547 3.762 8.258 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.650 2.441 8.981 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.455 3.210 11.270 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.255 2.652 9.605 1.00 0.00 H new ATOM 228 N ASN A 19 -0.426 4.443 9.945 1.00 0.00 N ATOM 229 CA ASN A 19 0.817 4.081 10.598 1.00 0.00 C ATOM 230 C ASN A 19 1.010 2.603 10.932 1.00 0.00 C ATOM 231 O ASN A 19 1.054 2.197 12.098 1.00 0.00 O ATOM 232 CB ASN A 19 1.206 5.082 11.689 1.00 0.00 C ATOM 233 CG ASN A 19 2.649 5.531 11.538 1.00 0.00 C ATOM 234 OD1 ASN A 19 2.986 6.108 10.509 1.00 0.00 O ATOM 235 ND2 ASN A 19 3.505 5.379 12.530 1.00 0.00 N ATOM 0 H ASN A 19 -0.308 5.270 9.359 1.00 0.00 H new ATOM 0 HA ASN A 19 1.581 4.184 9.827 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.547 5.949 11.642 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.065 4.627 12.670 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.454 5.742 12.445 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.218 4.898 13.382 1.00 0.00 H new ATOM 242 N GLY A 20 1.026 1.783 9.881 1.00 0.00 N ATOM 243 CA GLY A 20 1.304 0.359 9.942 1.00 0.00 C ATOM 244 C GLY A 20 0.115 -0.472 10.444 1.00 0.00 C ATOM 245 O GLY A 20 0.205 -1.694 10.498 1.00 0.00 O ATOM 0 H GLY A 20 0.838 2.110 8.933 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.590 0.009 8.950 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.158 0.191 10.598 1.00 0.00 H new ATOM 249 N THR A 21 -1.033 0.150 10.710 1.00 0.00 N ATOM 250 CA THR A 21 -2.272 -0.476 11.187 1.00 0.00 C ATOM 251 C THR A 21 -3.413 -0.273 10.177 1.00 0.00 C ATOM 252 O THR A 21 -4.590 -0.317 10.531 1.00 0.00 O ATOM 253 CB THR A 21 -2.620 -0.012 12.619 1.00 0.00 C ATOM 254 OG1 THR A 21 -2.570 1.393 12.805 1.00 0.00 O ATOM 255 CG2 THR A 21 -1.627 -0.578 13.634 1.00 0.00 C ATOM 0 H THR A 21 -1.132 1.158 10.593 1.00 0.00 H new ATOM 0 HA THR A 21 -2.117 -1.553 11.256 1.00 0.00 H new ATOM 0 HB THR A 21 -3.639 -0.370 12.766 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.508 1.836 11.933 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.894 -0.236 14.634 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.656 -1.667 13.603 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.622 -0.235 13.390 1.00 0.00 H new ATOM 263 N GLY A 22 -3.069 0.017 8.921 1.00 0.00 N ATOM 264 CA GLY A 22 -3.995 0.134 7.807 1.00 0.00 C ATOM 265 C GLY A 22 -3.849 -1.066 6.878 1.00 0.00 C ATOM 266 O GLY A 22 -3.040 -1.960 7.153 1.00 0.00 O ATOM 0 H GLY A 22 -2.100 0.182 8.648 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.018 0.194 8.179 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.801 1.055 7.258 1.00 0.00 H new ATOM 270 N PRO A 23 -4.615 -1.092 5.776 1.00 0.00 N ATOM 271 CA PRO A 23 -4.589 -2.196 4.835 1.00 0.00 C ATOM 272 C PRO A 23 -3.233 -2.272 4.135 1.00 0.00 C ATOM 273 O PRO A 23 -2.573 -3.312 4.183 1.00 0.00 O ATOM 274 CB PRO A 23 -5.736 -1.928 3.863 1.00 0.00 C ATOM 275 CG PRO A 23 -5.976 -0.420 3.937 1.00 0.00 C ATOM 276 CD PRO A 23 -5.562 -0.066 5.361 1.00 0.00 C ATOM 0 HA PRO A 23 -4.718 -3.163 5.321 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.475 -2.237 2.851 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.630 -2.484 4.145 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.380 0.118 3.200 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.020 -0.169 3.748 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.106 0.923 5.399 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.427 -0.044 6.024 1.00 0.00 H new ATOM 284 N CYS A 24 -2.797 -1.179 3.502 1.00 0.00 N ATOM 285 CA CYS A 24 -1.510 -1.126 2.827 1.00 0.00 C ATOM 286 C CYS A 24 -0.444 -0.766 3.864 1.00 0.00 C ATOM 287 O CYS A 24 0.147 0.307 3.823 1.00 0.00 O ATOM 288 CB CYS A 24 -1.554 -0.199 1.598 1.00 0.00 C ATOM 289 SG CYS A 24 -0.953 -1.009 0.093 1.00 0.00 S ATOM 0 H CYS A 24 -3.330 -0.311 3.447 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.247 -2.098 2.410 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.578 0.140 1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.951 0.688 1.794 1.00 0.00 H new ATOM 294 N ALA A 25 -0.218 -1.669 4.821 1.00 0.00 N ATOM 295 CA ALA A 25 0.750 -1.505 5.897 1.00 0.00 C ATOM 296 C ALA A 25 1.922 -2.460 5.736 1.00 0.00 C ATOM 297 O ALA A 25 3.077 -2.036 5.783 1.00 0.00 O ATOM 298 CB ALA A 25 0.081 -1.723 7.251 1.00 0.00 C ATOM 0 H ALA A 25 -0.719 -2.556 4.866 1.00 0.00 H new ATOM 0 HA ALA A 25 1.133 -0.486 5.848 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.817 -1.597 8.045 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.721 -0.997 7.382 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.331 -2.731 7.295 1.00 0.00 H new ATOM 304 N ASN A 26 1.658 -3.757 5.559 1.00 0.00 N ATOM 305 CA ASN A 26 2.756 -4.718 5.470 1.00 0.00 C ATOM 306 C ASN A 26 3.548 -4.524 4.183 1.00 0.00 C ATOM 307 O ASN A 26 4.758 -4.745 4.174 1.00 0.00 O ATOM 308 CB ASN A 26 2.256 -6.161 5.521 1.00 0.00 C ATOM 309 CG ASN A 26 1.695 -6.507 6.883 1.00 0.00 C ATOM 310 OD1 ASN A 26 2.446 -6.865 7.786 1.00 0.00 O ATOM 311 ND2 ASN A 26 0.396 -6.399 7.075 1.00 0.00 N ATOM 0 H ASN A 26 0.723 -4.156 5.477 1.00 0.00 H new ATOM 0 HA ASN A 26 3.397 -4.535 6.332 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.487 -6.308 4.762 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.075 -6.839 5.281 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.004 -6.615 7.988 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.209 -6.100 6.311 1.00 0.00 H new ATOM 318 N CYS A 27 2.879 -4.042 3.132 1.00 0.00 N ATOM 319 CA CYS A 27 3.464 -3.678 1.845 1.00 0.00 C ATOM 320 C CYS A 27 4.446 -2.507 1.945 1.00 0.00 C ATOM 321 O CYS A 27 4.825 -2.007 0.900 1.00 0.00 O ATOM 322 CB CYS A 27 2.361 -3.440 0.806 1.00 0.00 C ATOM 323 SG CYS A 27 1.343 -4.936 0.645 1.00 0.00 S ATOM 0 H CYS A 27 1.871 -3.889 3.159 1.00 0.00 H new ATOM 0 HA CYS A 27 4.066 -4.521 1.506 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.740 -2.596 1.107 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.803 -3.183 -0.157 1.00 0.00 H new ATOM 328 N LEU A 28 4.820 -2.009 3.132 1.00 0.00 N ATOM 329 CA LEU A 28 5.600 -0.781 3.292 1.00 0.00 C ATOM 330 C LEU A 28 6.950 -1.040 3.943 1.00 0.00 C ATOM 331 O LEU A 28 7.941 -0.412 3.566 1.00 0.00 O ATOM 332 CB LEU A 28 4.843 0.217 4.181 1.00 0.00 C ATOM 333 CG LEU A 28 3.549 0.837 3.616 1.00 0.00 C ATOM 334 CD1 LEU A 28 3.771 2.322 3.355 1.00 0.00 C ATOM 335 CD2 LEU A 28 2.926 0.223 2.368 1.00 0.00 C ATOM 0 H LEU A 28 4.584 -2.456 4.018 1.00 0.00 H new ATOM 0 HA LEU A 28 5.754 -0.380 2.290 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.594 -0.287 5.115 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.525 1.030 4.429 1.00 0.00 H new ATOM 0 HG LEU A 28 2.824 0.624 4.401 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.857 2.762 2.956 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.036 2.820 4.288 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.579 2.448 2.635 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.024 0.775 2.102 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.638 0.273 1.544 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.670 -0.818 2.564 1.00 0.00 H new ATOM 347 N ALA A 29 6.969 -1.886 4.971 1.00 0.00 N ATOM 348 CA ALA A 29 8.119 -2.108 5.829 1.00 0.00 C ATOM 349 C ALA A 29 9.025 -3.145 5.166 1.00 0.00 C ATOM 350 O ALA A 29 9.877 -2.804 4.338 1.00 0.00 O ATOM 351 CB ALA A 29 7.606 -2.535 7.207 1.00 0.00 C ATOM 0 H ALA A 29 6.160 -2.449 5.233 1.00 0.00 H new ATOM 0 HA ALA A 29 8.717 -1.208 5.969 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.452 -2.709 7.872 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.975 -1.748 7.620 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.026 -3.453 7.111 1.00 0.00 H new ATOM 357 N GLY A 30 8.767 -4.422 5.449 1.00 0.00 N ATOM 358 CA GLY A 30 9.347 -5.533 4.730 1.00 0.00 C ATOM 359 C GLY A 30 8.676 -5.652 3.378 1.00 0.00 C ATOM 360 O GLY A 30 7.946 -6.613 3.154 1.00 0.00 O ATOM 0 H GLY A 30 8.137 -4.708 6.199 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.419 -5.382 4.606 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.219 -6.456 5.296 1.00 0.00 H new ATOM 364 N TYR A 31 8.912 -4.700 2.469 1.00 0.00 N ATOM 365 CA TYR A 31 8.266 -4.701 1.165 1.00 0.00 C ATOM 366 C TYR A 31 9.237 -4.912 -0.003 1.00 0.00 C ATOM 367 O TYR A 31 9.041 -4.325 -1.069 1.00 0.00 O ATOM 368 CB TYR A 31 7.573 -3.330 1.092 1.00 0.00 C ATOM 369 CG TYR A 31 8.354 -2.158 0.519 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.742 -2.026 0.711 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.681 -1.270 -0.332 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.433 -0.966 0.093 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.370 -0.274 -1.033 1.00 0.00 C ATOM 374 CZ TYR A 31 9.743 -0.089 -0.778 1.00 0.00 C ATOM 375 OH TYR A 31 10.405 0.853 -1.494 1.00 0.00 O ATOM 0 H TYR A 31 9.550 -3.918 2.620 1.00 0.00 H new ATOM 0 HA TYR A 31 7.572 -5.536 1.069 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.666 -3.447 0.499 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.262 -3.061 2.101 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.274 -2.734 1.329 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.611 -1.356 -0.449 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.486 -0.823 0.283 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.858 0.342 -1.757 1.00 0.00 H new ATOM 0 HH TYR A 31 10.009 1.733 -1.323 1.00 0.00 H new ATOM 385 N PRO A 32 10.113 -5.926 0.016 1.00 0.00 N ATOM 386 CA PRO A 32 11.093 -6.041 -1.044 1.00 0.00 C ATOM 387 C PRO A 32 10.434 -6.637 -2.293 1.00 0.00 C ATOM 388 O PRO A 32 10.882 -6.363 -3.403 1.00 0.00 O ATOM 389 CB PRO A 32 12.204 -6.922 -0.479 1.00 0.00 C ATOM 390 CG PRO A 32 11.495 -7.779 0.560 1.00 0.00 C ATOM 391 CD PRO A 32 10.360 -6.896 1.058 1.00 0.00 C ATOM 0 HA PRO A 32 11.503 -5.080 -1.355 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.664 -7.533 -1.256 1.00 0.00 H new ATOM 0 HB3 PRO A 32 12.999 -6.326 -0.031 1.00 0.00 H new ATOM 0 HG2 PRO A 32 11.118 -8.704 0.124 1.00 0.00 H new ATOM 0 HG3 PRO A 32 12.167 -8.060 1.371 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.467 -7.487 1.258 1.00 0.00 H new ATOM 0 HD3 PRO A 32 10.632 -6.403 1.991 1.00 0.00 H new ATOM 399 N ALA A 33 9.341 -7.384 -2.119 1.00 0.00 N ATOM 400 CA ALA A 33 8.521 -8.013 -3.151 1.00 0.00 C ATOM 401 C ALA A 33 7.230 -7.231 -3.432 1.00 0.00 C ATOM 402 O ALA A 33 6.377 -7.700 -4.184 1.00 0.00 O ATOM 403 CB ALA A 33 8.175 -9.428 -2.682 1.00 0.00 C ATOM 0 H ALA A 33 8.982 -7.578 -1.184 1.00 0.00 H new ATOM 0 HA ALA A 33 9.088 -8.030 -4.082 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.562 -9.921 -3.436 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.093 -9.996 -2.532 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.624 -9.376 -1.743 1.00 0.00 H new ATOM 409 N GLY A 34 7.001 -6.095 -2.767 1.00 0.00 N ATOM 410 CA GLY A 34 5.703 -5.432 -2.803 1.00 0.00 C ATOM 411 C GLY A 34 5.234 -5.065 -4.215 1.00 0.00 C ATOM 412 O GLY A 34 4.028 -5.069 -4.444 1.00 0.00 O ATOM 0 H GLY A 34 7.701 -5.618 -2.198 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.960 -6.083 -2.341 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.752 -4.526 -2.200 1.00 0.00 H new ATOM 416 N CYS A 35 6.138 -4.799 -5.164 1.00 0.00 N ATOM 417 CA CYS A 35 5.782 -4.484 -6.545 1.00 0.00 C ATOM 418 C CYS A 35 5.151 -5.659 -7.291 1.00 0.00 C ATOM 419 O CYS A 35 4.454 -5.433 -8.286 1.00 0.00 O ATOM 420 CB CYS A 35 7.025 -4.076 -7.324 1.00 0.00 C ATOM 421 SG CYS A 35 7.911 -2.628 -6.697 1.00 0.00 S ATOM 0 H CYS A 35 7.143 -4.797 -4.991 1.00 0.00 H new ATOM 0 HA CYS A 35 5.053 -3.676 -6.484 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.714 -4.921 -7.340 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.735 -3.882 -8.357 1.00 0.00 H new ATOM 426 N SER A 36 5.379 -6.903 -6.854 1.00 0.00 N ATOM 427 CA SER A 36 4.738 -8.056 -7.437 1.00 0.00 C ATOM 428 C SER A 36 3.396 -8.352 -6.764 1.00 0.00 C ATOM 429 O SER A 36 2.637 -9.213 -7.223 1.00 0.00 O ATOM 430 CB SER A 36 5.716 -9.222 -7.327 1.00 0.00 C ATOM 431 OG SER A 36 5.815 -9.838 -6.054 1.00 0.00 O ATOM 0 H SER A 36 6.014 -7.124 -6.087 1.00 0.00 H new ATOM 0 HA SER A 36 4.500 -7.875 -8.485 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.427 -9.981 -8.053 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.706 -8.867 -7.614 1.00 0.00 H new ATOM 0 HG SER A 36 6.023 -9.160 -5.378 1.00 0.00 H new ATOM 437 N ASN A 37 3.140 -7.725 -5.613 1.00 0.00 N ATOM 438 CA ASN A 37 1.905 -7.867 -4.848 1.00 0.00 C ATOM 439 C ASN A 37 0.833 -7.009 -5.506 1.00 0.00 C ATOM 440 O ASN A 37 0.582 -5.914 -5.028 1.00 0.00 O ATOM 441 CB ASN A 37 2.056 -7.469 -3.358 1.00 0.00 C ATOM 442 CG ASN A 37 1.239 -8.407 -2.496 1.00 0.00 C ATOM 443 OD1 ASN A 37 1.706 -9.472 -2.106 1.00 0.00 O ATOM 444 ND2 ASN A 37 -0.002 -8.055 -2.201 1.00 0.00 N ATOM 0 H ASN A 37 3.807 -7.087 -5.178 1.00 0.00 H new ATOM 0 HA ASN A 37 1.630 -8.922 -4.854 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.105 -7.510 -3.065 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.724 -6.441 -3.210 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.588 -8.673 -1.640 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.373 -7.165 -2.534 1.00 0.00 H new ATOM 451 N SER A 38 0.172 -7.451 -6.569 1.00 0.00 N ATOM 452 CA SER A 38 -0.756 -6.635 -7.357 1.00 0.00 C ATOM 453 C SER A 38 -1.835 -5.894 -6.532 1.00 0.00 C ATOM 454 O SER A 38 -2.326 -4.856 -6.982 1.00 0.00 O ATOM 455 CB SER A 38 -1.382 -7.534 -8.402 1.00 0.00 C ATOM 456 OG SER A 38 -0.355 -8.110 -9.190 1.00 0.00 O ATOM 0 H SER A 38 0.265 -8.405 -6.918 1.00 0.00 H new ATOM 0 HA SER A 38 -0.182 -5.829 -7.814 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.971 -8.315 -7.922 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.063 -6.962 -9.031 1.00 0.00 H new ATOM 0 HG SER A 38 -0.752 -8.695 -9.868 1.00 0.00 H new ATOM 462 N ASP A 39 -2.169 -6.380 -5.328 1.00 0.00 N ATOM 463 CA ASP A 39 -3.031 -5.715 -4.338 1.00 0.00 C ATOM 464 C ASP A 39 -2.419 -4.400 -3.832 1.00 0.00 C ATOM 465 O ASP A 39 -3.130 -3.417 -3.641 1.00 0.00 O ATOM 466 CB ASP A 39 -3.234 -6.660 -3.139 1.00 0.00 C ATOM 467 CG ASP A 39 -4.431 -6.301 -2.250 1.00 0.00 C ATOM 468 OD1 ASP A 39 -4.315 -5.512 -1.291 1.00 0.00 O ATOM 469 OD2 ASP A 39 -5.496 -6.941 -2.423 1.00 0.00 O ATOM 0 H ASP A 39 -1.832 -7.286 -5.003 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.979 -5.482 -4.822 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.364 -7.677 -3.510 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.330 -6.656 -2.530 1.00 0.00 H new ATOM 474 N CYS A 40 -1.100 -4.383 -3.619 1.00 0.00 N ATOM 475 CA CYS A 40 -0.278 -3.302 -3.083 1.00 0.00 C ATOM 476 C CYS A 40 0.484 -2.542 -4.168 1.00 0.00 C ATOM 477 O CYS A 40 0.849 -1.393 -3.953 1.00 0.00 O ATOM 478 CB CYS A 40 0.704 -3.893 -2.055 1.00 0.00 C ATOM 479 SG CYS A 40 -0.175 -4.405 -0.566 1.00 0.00 S ATOM 0 H CYS A 40 -0.532 -5.201 -3.838 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.941 -2.577 -2.610 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.224 -4.747 -2.489 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.463 -3.153 -1.800 1.00 0.00 H new ATOM 484 N THR A 41 0.722 -3.148 -5.323 1.00 0.00 N ATOM 485 CA THR A 41 1.565 -2.634 -6.381 1.00 0.00 C ATOM 486 C THR A 41 1.190 -1.215 -6.805 1.00 0.00 C ATOM 487 O THR A 41 2.088 -0.385 -6.925 1.00 0.00 O ATOM 488 CB THR A 41 1.470 -3.638 -7.528 1.00 0.00 C ATOM 489 OG1 THR A 41 2.076 -4.839 -7.124 1.00 0.00 O ATOM 490 CG2 THR A 41 2.105 -3.245 -8.840 1.00 0.00 C ATOM 0 H THR A 41 0.311 -4.053 -5.553 1.00 0.00 H new ATOM 0 HA THR A 41 2.595 -2.537 -6.037 1.00 0.00 H new ATOM 0 HB THR A 41 0.401 -3.711 -7.726 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.845 -5.028 -7.701 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.965 -4.046 -9.566 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.638 -2.333 -9.211 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.171 -3.072 -8.691 1.00 0.00 H new ATOM 498 N ALA A 42 -0.093 -0.920 -7.038 1.00 0.00 N ATOM 499 CA ALA A 42 -0.489 0.392 -7.534 1.00 0.00 C ATOM 500 C ALA A 42 -0.278 1.460 -6.462 1.00 0.00 C ATOM 501 O ALA A 42 0.213 2.544 -6.776 1.00 0.00 O ATOM 502 CB ALA A 42 -1.933 0.372 -8.037 1.00 0.00 C ATOM 0 H ALA A 42 -0.866 -1.569 -6.891 1.00 0.00 H new ATOM 0 HA ALA A 42 0.147 0.647 -8.382 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.205 1.362 -8.402 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.026 -0.351 -8.847 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.599 0.091 -7.221 1.00 0.00 H new ATOM 508 N PHE A 43 -0.587 1.144 -5.199 1.00 0.00 N ATOM 509 CA PHE A 43 -0.209 1.975 -4.062 1.00 0.00 C ATOM 510 C PHE A 43 1.302 2.216 -4.109 1.00 0.00 C ATOM 511 O PHE A 43 1.727 3.362 -4.213 1.00 0.00 O ATOM 512 CB PHE A 43 -0.701 1.334 -2.750 1.00 0.00 C ATOM 513 CG PHE A 43 -0.259 1.988 -1.453 1.00 0.00 C ATOM 514 CD1 PHE A 43 1.060 1.793 -1.027 1.00 0.00 C ATOM 515 CD2 PHE A 43 -1.148 2.687 -0.615 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.536 2.371 0.152 1.00 0.00 C ATOM 517 CE2 PHE A 43 -0.696 3.208 0.611 1.00 0.00 C ATOM 518 CZ PHE A 43 0.652 3.067 0.983 1.00 0.00 C ATOM 0 H PHE A 43 -1.106 0.304 -4.942 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.691 2.952 -4.110 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.791 1.320 -2.768 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.370 0.296 -2.736 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.723 1.183 -1.622 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.177 2.823 -0.913 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.578 2.281 0.420 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.386 3.717 1.268 1.00 0.00 H new ATOM 0 HZ PHE A 43 1.005 3.496 1.909 1.00 0.00 H new ATOM 528 N LEU A 44 2.137 1.171 -4.057 1.00 0.00 N ATOM 529 CA LEU A 44 3.579 1.364 -3.944 1.00 0.00 C ATOM 530 C LEU A 44 4.207 2.086 -5.140 1.00 0.00 C ATOM 531 O LEU A 44 5.168 2.838 -4.958 1.00 0.00 O ATOM 532 CB LEU A 44 4.287 0.026 -3.728 1.00 0.00 C ATOM 533 CG LEU A 44 3.811 -0.783 -2.509 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.549 -2.117 -2.511 1.00 0.00 C ATOM 535 CD2 LEU A 44 3.987 -0.057 -1.179 1.00 0.00 C ATOM 0 H LEU A 44 1.839 0.196 -4.091 1.00 0.00 H new ATOM 0 HA LEU A 44 3.718 2.011 -3.078 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.155 -0.584 -4.622 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.356 0.212 -3.624 1.00 0.00 H new ATOM 0 HG LEU A 44 2.735 -0.933 -2.602 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.229 -2.711 -1.655 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.324 -2.656 -3.431 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.623 -1.939 -2.448 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.629 -0.691 -0.368 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.042 0.168 -1.024 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.416 0.871 -1.193 1.00 0.00 H new ATOM 547 N SER A 45 3.678 1.880 -6.345 1.00 0.00 N ATOM 548 CA SER A 45 4.063 2.605 -7.553 1.00 0.00 C ATOM 549 C SER A 45 3.977 4.113 -7.306 1.00 0.00 C ATOM 550 O SER A 45 4.897 4.863 -7.639 1.00 0.00 O ATOM 551 CB SER A 45 3.168 2.152 -8.712 1.00 0.00 C ATOM 552 OG SER A 45 3.709 2.509 -9.970 1.00 0.00 O ATOM 0 H SER A 45 2.950 1.185 -6.512 1.00 0.00 H new ATOM 0 HA SER A 45 5.097 2.384 -7.819 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.037 1.071 -8.667 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.179 2.598 -8.603 1.00 0.00 H new ATOM 0 HG SER A 45 3.111 2.201 -10.683 1.00 0.00 H new ATOM 558 N GLN A 46 2.901 4.553 -6.660 1.00 0.00 N ATOM 559 CA GLN A 46 2.755 5.923 -6.206 1.00 0.00 C ATOM 560 C GLN A 46 3.725 6.166 -5.037 1.00 0.00 C ATOM 561 O GLN A 46 4.782 6.781 -5.227 1.00 0.00 O ATOM 562 CB GLN A 46 1.266 6.223 -5.934 1.00 0.00 C ATOM 563 CG GLN A 46 0.452 5.983 -7.221 1.00 0.00 C ATOM 564 CD GLN A 46 -0.954 6.561 -7.161 1.00 0.00 C ATOM 565 OE1 GLN A 46 -1.122 7.771 -7.298 1.00 0.00 O ATOM 566 NE2 GLN A 46 -1.989 5.744 -7.083 1.00 0.00 N ATOM 0 H GLN A 46 2.102 3.960 -6.437 1.00 0.00 H new ATOM 0 HA GLN A 46 3.041 6.647 -6.969 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.896 5.585 -5.132 1.00 0.00 H new ATOM 0 HB3 GLN A 46 1.146 7.254 -5.602 1.00 0.00 H new ATOM 0 HG2 GLN A 46 0.982 6.423 -8.065 1.00 0.00 H new ATOM 0 HG3 GLN A 46 0.389 4.911 -7.408 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -1.840 4.741 -6.969 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -2.937 6.116 -7.136 1.00 0.00 H new ATOM 575 N CYS A 47 3.420 5.612 -3.859 1.00 0.00 N ATOM 576 CA CYS A 47 3.985 6.017 -2.571 1.00 0.00 C ATOM 577 C CYS A 47 5.499 5.795 -2.431 1.00 0.00 C ATOM 578 O CYS A 47 6.134 6.446 -1.597 1.00 0.00 O ATOM 579 CB CYS A 47 3.240 5.287 -1.441 1.00 0.00 C ATOM 580 SG CYS A 47 1.432 5.211 -1.633 1.00 0.00 S ATOM 0 H CYS A 47 2.752 4.846 -3.775 1.00 0.00 H new ATOM 0 HA CYS A 47 3.847 7.096 -2.506 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.626 4.270 -1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.469 5.781 -0.497 1.00 0.00 H new ATOM 585 N TYR A 48 6.095 4.901 -3.224 1.00 0.00 N ATOM 586 CA TYR A 48 7.532 4.613 -3.239 1.00 0.00 C ATOM 587 C TYR A 48 8.174 4.855 -4.599 1.00 0.00 C ATOM 588 O TYR A 48 9.390 5.013 -4.669 1.00 0.00 O ATOM 589 CB TYR A 48 7.791 3.171 -2.831 1.00 0.00 C ATOM 590 CG TYR A 48 7.611 2.933 -1.354 1.00 0.00 C ATOM 591 CD1 TYR A 48 8.619 3.305 -0.449 1.00 0.00 C ATOM 592 CD2 TYR A 48 6.456 2.285 -0.898 1.00 0.00 C ATOM 593 CE1 TYR A 48 8.479 3.014 0.916 1.00 0.00 C ATOM 594 CE2 TYR A 48 6.338 1.926 0.453 1.00 0.00 C ATOM 595 CZ TYR A 48 7.343 2.314 1.365 1.00 0.00 C ATOM 596 OH TYR A 48 7.196 2.059 2.689 1.00 0.00 O ATOM 0 H TYR A 48 5.573 4.339 -3.896 1.00 0.00 H new ATOM 0 HA TYR A 48 7.984 5.302 -2.525 1.00 0.00 H new ATOM 0 HB2 TYR A 48 7.116 2.517 -3.383 1.00 0.00 H new ATOM 0 HB3 TYR A 48 8.806 2.896 -3.116 1.00 0.00 H new ATOM 0 HD1 TYR A 48 9.502 3.815 -0.804 1.00 0.00 H new ATOM 0 HD2 TYR A 48 5.655 2.061 -1.587 1.00 0.00 H new ATOM 0 HE1 TYR A 48 9.238 3.325 1.618 1.00 0.00 H new ATOM 0 HE2 TYR A 48 5.485 1.357 0.793 1.00 0.00 H new ATOM 0 HH TYR A 48 7.596 1.190 2.901 1.00 0.00 H new ATOM 606 N GLY A 49 7.389 4.882 -5.673 1.00 0.00 N ATOM 607 CA GLY A 49 7.897 4.891 -7.039 1.00 0.00 C ATOM 608 C GLY A 49 7.854 3.502 -7.674 1.00 0.00 C ATOM 609 O GLY A 49 8.057 3.376 -8.877 1.00 0.00 O ATOM 0 H GLY A 49 6.371 4.898 -5.617 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.308 5.583 -7.641 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.923 5.260 -7.042 1.00 0.00 H new ATOM 613 N GLY A 50 7.540 2.459 -6.894 1.00 0.00 N ATOM 614 CA GLY A 50 7.445 1.092 -7.376 1.00 0.00 C ATOM 615 C GLY A 50 8.827 0.509 -7.626 1.00 0.00 C ATOM 616 O GLY A 50 9.196 0.282 -8.780 1.00 0.00 O ATOM 0 H GLY A 50 7.344 2.552 -5.897 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.914 0.481 -6.646 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.863 1.066 -8.297 1.00 0.00 H new ATOM 620 N CYS A 51 9.539 0.200 -6.532 1.00 0.00 N ATOM 621 CA CYS A 51 10.890 -0.355 -6.553 1.00 0.00 C ATOM 622 C CYS A 51 11.771 0.410 -7.536 1.00 0.00 C ATOM 623 O CYS A 51 11.866 1.644 -7.365 1.00 0.00 O ATOM 624 CB CYS A 51 10.903 -1.900 -6.673 1.00 0.00 C ATOM 625 SG CYS A 51 9.660 -2.687 -7.741 1.00 0.00 S ATOM 626 OXT CYS A 51 12.447 -0.228 -8.375 1.00 0.00 O ATOM 0 H CYS A 51 9.178 0.334 -5.588 1.00 0.00 H new ATOM 0 HA CYS A 51 11.356 -0.196 -5.581 1.00 0.00 H new ATOM 0 HB2 CYS A 51 11.888 -2.198 -7.032 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.791 -2.313 -5.671 1.00 0.00 H new TER 631 CYS A 51