USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 321 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 TYR OH : rot 165:sc= 0 USER MOD Set 1.2: B 27 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 5 GLN : amide:sc= -0.289 K(o=-0.47,f=-2.8) USER MOD Set 2.2: A 15 GLN : amide:sc= -0.185 K(o=-0.47,f=-2.5!) USER MOD Single : A 8 THR OG1 : rot 170:sc= 0.0134 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0468 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.817 K(o=-0.82,f=-5.6!) USER MOD Single : A 21 ASN : amide:sc= -2.16! C(o=-2.2!,f=-4.2!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -1.79 X(o=-1.8,f=-1.7!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0689 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 HIS :FLIP no HD1:sc= -4.66! C(o=-6.2!,f=-4.7!) USER MOD Single : B 26 TYR OH : rot 180:sc= -2.25! USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -1.397 4.264 6.059 1.00 0.00 N ATOM 11 CA ILE A 2 -0.274 3.410 5.588 1.00 0.00 C ATOM 12 C ILE A 2 0.676 4.251 4.728 1.00 0.00 C ATOM 13 O ILE A 2 1.866 4.010 4.678 1.00 0.00 O ATOM 14 CB ILE A 2 -0.877 2.262 4.774 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.040 1.041 4.809 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.096 2.695 3.320 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.816 -0.217 4.620 1.00 0.00 C ATOM 0 HA ILE A 2 0.297 3.008 6.425 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.837 1.999 5.218 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.792 1.109 4.022 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.575 0.996 5.758 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.525 1.868 2.755 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.777 3.545 3.292 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.142 2.980 2.878 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.176 -1.099 4.642 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.551 -0.281 5.423 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.330 -0.166 3.660 1.00 0.00 H new ATOM 29 N VAL A 3 0.156 5.242 4.054 1.00 0.00 N ATOM 30 CA VAL A 3 1.021 6.105 3.202 1.00 0.00 C ATOM 31 C VAL A 3 2.206 6.603 4.028 1.00 0.00 C ATOM 32 O VAL A 3 3.307 6.742 3.533 1.00 0.00 O ATOM 33 CB VAL A 3 0.213 7.302 2.704 1.00 0.00 C ATOM 34 CG1 VAL A 3 1.157 8.335 2.085 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.793 6.836 1.651 1.00 0.00 C ATOM 0 H VAL A 3 -0.833 5.491 4.058 1.00 0.00 H new ATOM 0 HA VAL A 3 1.383 5.530 2.349 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.320 7.753 3.541 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.580 9.189 1.730 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.874 8.668 2.835 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.691 7.885 1.248 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.370 7.690 1.296 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.261 6.384 0.814 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.467 6.101 2.092 1.00 0.00 H new ATOM 45 N GLU A 4 1.987 6.876 5.285 1.00 0.00 N ATOM 46 CA GLU A 4 3.100 7.368 6.148 1.00 0.00 C ATOM 47 C GLU A 4 3.922 6.184 6.668 1.00 0.00 C ATOM 48 O GLU A 4 4.378 6.182 7.794 1.00 0.00 O ATOM 49 CB GLU A 4 2.519 8.141 7.336 1.00 0.00 C ATOM 50 CG GLU A 4 2.572 9.642 7.045 1.00 0.00 C ATOM 51 CD GLU A 4 1.429 10.020 6.104 1.00 0.00 C ATOM 52 OE1 GLU A 4 0.333 10.238 6.592 1.00 0.00 O ATOM 53 OE2 GLU A 4 1.668 10.084 4.909 1.00 0.00 O ATOM 0 H GLU A 4 1.086 6.780 5.753 1.00 0.00 H new ATOM 0 HA GLU A 4 3.744 8.022 5.561 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.490 7.831 7.516 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.083 7.915 8.241 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.494 10.206 7.974 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.530 9.902 6.594 1.00 0.00 H new ATOM 60 N GLN A 5 4.123 5.180 5.858 1.00 0.00 N ATOM 61 CA GLN A 5 4.922 4.008 6.306 1.00 0.00 C ATOM 62 C GLN A 5 5.619 3.389 5.094 1.00 0.00 C ATOM 63 O GLN A 5 6.817 3.183 5.095 1.00 0.00 O ATOM 64 CB GLN A 5 3.996 2.974 6.953 1.00 0.00 C ATOM 65 CG GLN A 5 4.414 2.759 8.409 1.00 0.00 C ATOM 66 CD GLN A 5 3.173 2.766 9.304 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.105 2.371 8.883 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.271 3.202 10.530 1.00 0.00 N ATOM 0 H GLN A 5 3.767 5.123 4.904 1.00 0.00 H new ATOM 0 HA GLN A 5 5.667 4.325 7.035 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.962 3.316 6.907 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.045 2.032 6.406 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.943 1.811 8.510 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.104 3.544 8.720 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.169 3.534 10.883 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.450 3.211 11.135 1.00 0.00 H new ATOM 77 N CYS A 6 4.883 3.102 4.054 1.00 0.00 N ATOM 78 CA CYS A 6 5.513 2.509 2.841 1.00 0.00 C ATOM 79 C CYS A 6 6.131 3.620 1.991 1.00 0.00 C ATOM 80 O CYS A 6 7.124 3.419 1.325 1.00 0.00 O ATOM 81 CB CYS A 6 4.463 1.756 2.023 1.00 0.00 C ATOM 82 SG CYS A 6 4.974 0.027 1.836 1.00 0.00 S ATOM 0 H CYS A 6 3.876 3.252 3.993 1.00 0.00 H new ATOM 0 HA CYS A 6 6.292 1.811 3.147 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.493 1.809 2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.347 2.221 1.044 1.00 0.00 H new ATOM 87 N CYS A 7 5.559 4.794 2.009 1.00 0.00 N ATOM 88 CA CYS A 7 6.133 5.906 1.200 1.00 0.00 C ATOM 89 C CYS A 7 7.324 6.512 1.948 1.00 0.00 C ATOM 90 O CYS A 7 8.459 6.378 1.534 1.00 0.00 O ATOM 91 CB CYS A 7 5.067 6.977 0.971 1.00 0.00 C ATOM 92 SG CYS A 7 5.834 8.454 0.261 1.00 0.00 S ATOM 0 H CYS A 7 4.724 5.030 2.546 1.00 0.00 H new ATOM 0 HA CYS A 7 6.467 5.523 0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.295 6.598 0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.578 7.226 1.913 1.00 0.00 H new ATOM 97 N THR A 8 7.081 7.174 3.047 1.00 0.00 N ATOM 98 CA THR A 8 8.210 7.775 3.812 1.00 0.00 C ATOM 99 C THR A 8 9.312 6.730 3.977 1.00 0.00 C ATOM 100 O THR A 8 10.463 6.964 3.663 1.00 0.00 O ATOM 101 CB THR A 8 7.720 8.214 5.194 1.00 0.00 C ATOM 102 OG1 THR A 8 6.743 7.293 5.663 1.00 0.00 O ATOM 103 CG2 THR A 8 7.105 9.609 5.104 1.00 0.00 C ATOM 0 H THR A 8 6.154 7.324 3.446 1.00 0.00 H new ATOM 0 HA THR A 8 8.595 8.641 3.274 1.00 0.00 H new ATOM 0 HB THR A 8 8.562 8.237 5.886 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.546 7.477 6.605 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.757 9.918 6.090 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.855 10.315 4.746 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.263 9.592 4.412 1.00 0.00 H new ATOM 111 N SER A 9 8.963 5.573 4.466 1.00 0.00 N ATOM 112 CA SER A 9 9.978 4.500 4.653 1.00 0.00 C ATOM 113 C SER A 9 9.551 3.269 3.848 1.00 0.00 C ATOM 114 O SER A 9 8.911 3.386 2.821 1.00 0.00 O ATOM 115 CB SER A 9 10.065 4.140 6.139 1.00 0.00 C ATOM 116 OG SER A 9 11.431 4.083 6.531 1.00 0.00 O ATOM 0 H SER A 9 8.014 5.324 4.745 1.00 0.00 H new ATOM 0 HA SER A 9 10.953 4.843 4.309 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.534 4.882 6.736 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.582 3.180 6.321 1.00 0.00 H new ATOM 0 HG SER A 9 11.489 3.854 7.482 1.00 0.00 H new ATOM 122 N ILE A 10 9.894 2.095 4.300 1.00 0.00 N ATOM 123 CA ILE A 10 9.495 0.872 3.551 1.00 0.00 C ATOM 124 C ILE A 10 8.599 0.004 4.439 1.00 0.00 C ATOM 125 O ILE A 10 9.001 -0.447 5.493 1.00 0.00 O ATOM 126 CB ILE A 10 10.744 0.089 3.153 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.597 0.950 2.209 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.328 -1.204 2.445 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.597 0.069 1.457 1.00 0.00 C ATOM 0 H ILE A 10 10.431 1.930 5.152 1.00 0.00 H new ATOM 0 HA ILE A 10 8.947 1.154 2.652 1.00 0.00 H new ATOM 0 HB ILE A 10 11.325 -0.160 4.041 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.955 1.472 1.500 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.128 1.712 2.779 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.218 -1.765 2.160 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.719 -1.807 3.118 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.751 -0.961 1.553 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.197 0.688 0.790 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.249 -0.433 2.172 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.058 -0.676 0.873 1.00 0.00 H new ATOM 141 N CYS A 11 7.381 -0.226 4.025 1.00 0.00 N ATOM 142 CA CYS A 11 6.457 -1.056 4.849 1.00 0.00 C ATOM 143 C CYS A 11 6.413 -2.486 4.298 1.00 0.00 C ATOM 144 O CYS A 11 6.929 -2.768 3.235 1.00 0.00 O ATOM 145 CB CYS A 11 5.050 -0.425 4.844 1.00 0.00 C ATOM 146 SG CYS A 11 4.105 -0.940 3.382 1.00 0.00 S ATOM 0 H CYS A 11 6.987 0.125 3.152 1.00 0.00 H new ATOM 0 HA CYS A 11 6.818 -1.093 5.877 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.515 -0.716 5.748 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.136 0.661 4.861 1.00 0.00 H new ATOM 151 N SER A 12 5.805 -3.390 5.017 1.00 0.00 N ATOM 152 CA SER A 12 5.732 -4.801 4.541 1.00 0.00 C ATOM 153 C SER A 12 4.377 -5.055 3.875 1.00 0.00 C ATOM 154 O SER A 12 3.473 -4.248 3.953 1.00 0.00 O ATOM 155 CB SER A 12 5.896 -5.745 5.732 1.00 0.00 C ATOM 156 OG SER A 12 5.282 -5.168 6.877 1.00 0.00 O ATOM 0 H SER A 12 5.355 -3.212 5.915 1.00 0.00 H new ATOM 0 HA SER A 12 6.527 -4.979 3.817 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.443 -6.711 5.510 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.954 -5.926 5.924 1.00 0.00 H new ATOM 0 HG SER A 12 5.384 -5.772 7.642 1.00 0.00 H new ATOM 162 N LEU A 13 4.230 -6.178 3.225 1.00 0.00 N ATOM 163 CA LEU A 13 2.936 -6.494 2.558 1.00 0.00 C ATOM 164 C LEU A 13 1.862 -6.717 3.623 1.00 0.00 C ATOM 165 O LEU A 13 0.679 -6.676 3.346 1.00 0.00 O ATOM 166 CB LEU A 13 3.092 -7.762 1.715 1.00 0.00 C ATOM 167 CG LEU A 13 2.910 -7.421 0.233 1.00 0.00 C ATOM 168 CD1 LEU A 13 1.428 -7.175 -0.055 1.00 0.00 C ATOM 169 CD2 LEU A 13 3.712 -6.161 -0.107 1.00 0.00 C ATOM 0 H LEU A 13 4.953 -6.891 3.127 1.00 0.00 H new ATOM 0 HA LEU A 13 2.645 -5.665 1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.076 -8.201 1.879 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.356 -8.506 2.020 1.00 0.00 H new ATOM 0 HG LEU A 13 3.267 -8.252 -0.376 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.298 -6.932 -1.110 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.857 -8.072 0.184 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.072 -6.345 0.555 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.581 -5.920 -1.162 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.358 -5.329 0.502 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.768 -6.336 0.097 1.00 0.00 H new ATOM 181 N TYR A 14 2.265 -6.954 4.840 1.00 0.00 N ATOM 182 CA TYR A 14 1.274 -7.181 5.928 1.00 0.00 C ATOM 183 C TYR A 14 0.546 -5.868 6.231 1.00 0.00 C ATOM 184 O TYR A 14 -0.552 -5.862 6.749 1.00 0.00 O ATOM 185 CB TYR A 14 2.005 -7.662 7.183 1.00 0.00 C ATOM 186 CG TYR A 14 1.069 -7.607 8.368 1.00 0.00 C ATOM 187 CD1 TYR A 14 -0.151 -8.290 8.331 1.00 0.00 C ATOM 188 CD2 TYR A 14 1.427 -6.873 9.505 1.00 0.00 C ATOM 189 CE1 TYR A 14 -1.017 -8.236 9.429 1.00 0.00 C ATOM 190 CE2 TYR A 14 0.561 -6.820 10.604 1.00 0.00 C ATOM 191 CZ TYR A 14 -0.660 -7.502 10.566 1.00 0.00 C ATOM 192 OH TYR A 14 -1.513 -7.450 11.650 1.00 0.00 O ATOM 0 H TYR A 14 3.242 -7.000 5.129 1.00 0.00 H new ATOM 0 HA TYR A 14 0.550 -7.934 5.617 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.365 -8.681 7.038 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.879 -7.038 7.368 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.425 -8.859 7.455 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.370 -6.348 9.534 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.961 -8.761 9.399 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.836 -6.253 11.481 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.113 -6.899 12.355 1.00 0.00 H new ATOM 202 N GLN A 15 1.153 -4.758 5.912 1.00 0.00 N ATOM 203 CA GLN A 15 0.497 -3.448 6.185 1.00 0.00 C ATOM 204 C GLN A 15 -0.660 -3.232 5.203 1.00 0.00 C ATOM 205 O GLN A 15 -1.765 -2.914 5.594 1.00 0.00 O ATOM 206 CB GLN A 15 1.521 -2.324 6.030 1.00 0.00 C ATOM 207 CG GLN A 15 2.318 -2.177 7.326 1.00 0.00 C ATOM 208 CD GLN A 15 1.581 -1.228 8.274 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.367 -1.201 8.302 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.269 -0.445 9.059 1.00 0.00 N ATOM 0 H GLN A 15 2.073 -4.701 5.475 1.00 0.00 H new ATOM 0 HA GLN A 15 0.106 -3.445 7.203 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.193 -2.542 5.200 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.016 -1.388 5.793 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.448 -3.151 7.798 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.315 -1.792 7.111 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.288 -0.468 9.036 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.787 0.190 9.696 1.00 0.00 H new ATOM 219 N LEU A 16 -0.420 -3.408 3.930 1.00 0.00 N ATOM 220 CA LEU A 16 -1.513 -3.216 2.935 1.00 0.00 C ATOM 221 C LEU A 16 -2.633 -4.221 3.205 1.00 0.00 C ATOM 222 O LEU A 16 -3.715 -4.115 2.664 1.00 0.00 O ATOM 223 CB LEU A 16 -0.969 -3.431 1.516 1.00 0.00 C ATOM 224 CG LEU A 16 0.343 -2.653 1.290 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.357 -2.111 -0.136 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.461 -1.471 2.257 1.00 0.00 C ATOM 0 H LEU A 16 0.483 -3.676 3.538 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.902 -2.202 3.023 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.796 -4.494 1.349 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.714 -3.110 0.787 1.00 0.00 H new ATOM 0 HG LEU A 16 1.178 -3.333 1.461 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.281 -1.559 -0.306 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.294 -2.940 -0.841 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.495 -1.446 -0.281 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.396 -0.942 2.073 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.377 -0.791 2.104 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.448 -1.838 3.283 1.00 0.00 H new ATOM 238 N GLU A 17 -2.389 -5.197 4.037 1.00 0.00 N ATOM 239 CA GLU A 17 -3.452 -6.196 4.338 1.00 0.00 C ATOM 240 C GLU A 17 -4.632 -5.475 4.991 1.00 0.00 C ATOM 241 O GLU A 17 -5.777 -5.836 4.803 1.00 0.00 O ATOM 242 CB GLU A 17 -2.906 -7.261 5.293 1.00 0.00 C ATOM 243 CG GLU A 17 -2.039 -8.251 4.513 1.00 0.00 C ATOM 244 CD GLU A 17 -2.150 -9.640 5.147 1.00 0.00 C ATOM 245 OE1 GLU A 17 -2.965 -9.797 6.040 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.416 -10.520 4.727 1.00 0.00 O ATOM 0 H GLU A 17 -1.503 -5.345 4.519 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.776 -6.681 3.417 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.319 -6.791 6.082 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.729 -7.786 5.778 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.359 -8.289 3.472 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.000 -7.921 4.515 1.00 0.00 H new ATOM 253 N ASN A 18 -4.358 -4.451 5.753 1.00 0.00 N ATOM 254 CA ASN A 18 -5.456 -3.691 6.417 1.00 0.00 C ATOM 255 C ASN A 18 -6.344 -3.048 5.351 1.00 0.00 C ATOM 256 O ASN A 18 -7.499 -2.751 5.583 1.00 0.00 O ATOM 257 CB ASN A 18 -4.852 -2.592 7.294 1.00 0.00 C ATOM 258 CG ASN A 18 -3.871 -3.210 8.290 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.478 -4.351 8.146 1.00 0.00 O ATOM 260 ND2 ASN A 18 -3.455 -2.501 9.304 1.00 0.00 N ATOM 0 H ASN A 18 -3.417 -4.107 5.945 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.049 -4.369 7.031 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.340 -1.857 6.672 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.642 -2.063 7.827 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.801 -2.905 9.974 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.784 -1.543 9.426 1.00 0.00 H new ATOM 267 N TYR A 19 -5.803 -2.819 4.187 1.00 0.00 N ATOM 268 CA TYR A 19 -6.594 -2.179 3.099 1.00 0.00 C ATOM 269 C TYR A 19 -7.502 -3.205 2.415 1.00 0.00 C ATOM 270 O TYR A 19 -8.098 -2.930 1.393 1.00 0.00 O ATOM 271 CB TYR A 19 -5.628 -1.582 2.075 1.00 0.00 C ATOM 272 CG TYR A 19 -5.346 -0.159 2.459 1.00 0.00 C ATOM 273 CD1 TYR A 19 -6.266 0.840 2.126 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.183 0.160 3.160 1.00 0.00 C ATOM 275 CE1 TYR A 19 -6.022 2.166 2.499 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.939 1.485 3.529 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.858 2.488 3.201 1.00 0.00 C ATOM 278 OH TYR A 19 -4.613 3.795 3.571 1.00 0.00 O ATOM 0 H TYR A 19 -4.840 -3.049 3.941 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.222 -1.397 3.525 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.703 -2.157 2.047 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.061 -1.626 1.076 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.164 0.588 1.581 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.475 -0.614 3.416 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.732 2.939 2.245 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.038 1.736 4.069 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.902 3.816 4.245 1.00 0.00 H new ATOM 288 N CYS A 20 -7.624 -4.378 2.968 1.00 0.00 N ATOM 289 CA CYS A 20 -8.504 -5.404 2.343 1.00 0.00 C ATOM 290 C CYS A 20 -9.820 -5.486 3.124 1.00 0.00 C ATOM 291 O CYS A 20 -9.828 -5.577 4.335 1.00 0.00 O ATOM 292 CB CYS A 20 -7.805 -6.764 2.376 1.00 0.00 C ATOM 293 SG CYS A 20 -6.308 -6.707 1.355 1.00 0.00 S ATOM 0 H CYS A 20 -7.154 -4.671 3.824 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.710 -5.128 1.309 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.547 -7.026 3.402 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.478 -7.539 2.009 1.00 0.00 H new ATOM 298 N ASN A 21 -10.932 -5.455 2.440 1.00 0.00 N ATOM 299 CA ASN A 21 -12.244 -5.529 3.148 1.00 0.00 C ATOM 300 C ASN A 21 -12.854 -6.918 2.950 1.00 0.00 C ATOM 301 O ASN A 21 -12.497 -7.571 1.984 1.00 0.00 O ATOM 302 CB ASN A 21 -13.193 -4.471 2.578 1.00 0.00 C ATOM 303 CG ASN A 21 -14.539 -4.552 3.300 1.00 0.00 C ATOM 304 OD1 ASN A 21 -15.204 -5.569 3.256 1.00 0.00 O ATOM 305 ND2 ASN A 21 -14.974 -3.520 3.969 1.00 0.00 N ATOM 306 OXT ASN A 21 -13.671 -7.307 3.771 1.00 0.00 O ATOM 0 H ASN A 21 -10.990 -5.382 1.424 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.092 -5.347 4.212 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.762 -3.477 2.700 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.332 -4.630 1.509 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -15.870 -3.567 4.454 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -14.418 -2.666 4.007 1.00 0.00 H new ATOM 366 N GLN B 4 10.442 -1.379 -1.336 1.00 0.00 N ATOM 367 CA GLN B 4 10.304 -0.166 -2.192 1.00 0.00 C ATOM 368 C GLN B 4 9.347 0.824 -1.526 1.00 0.00 C ATOM 369 O GLN B 4 8.560 0.463 -0.672 1.00 0.00 O ATOM 370 CB GLN B 4 9.749 -0.566 -3.560 1.00 0.00 C ATOM 371 CG GLN B 4 10.586 -1.705 -4.140 1.00 0.00 C ATOM 372 CD GLN B 4 10.058 -2.077 -5.527 1.00 0.00 C ATOM 373 OE1 GLN B 4 10.423 -1.466 -6.512 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.206 -3.058 -5.647 1.00 0.00 N ATOM 0 HA GLN B 4 11.281 0.301 -2.318 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.709 -0.878 -3.465 1.00 0.00 H new ATOM 0 HB3 GLN B 4 9.765 0.290 -4.234 1.00 0.00 H new ATOM 0 HG2 GLN B 4 11.631 -1.404 -4.207 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.546 -2.572 -3.480 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.899 -3.571 -4.821 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.847 -3.312 -6.567 1.00 0.00 H new ATOM 383 N HIS B 5 9.405 2.068 -1.910 1.00 0.00 N ATOM 384 CA HIS B 5 8.497 3.079 -1.301 1.00 0.00 C ATOM 385 C HIS B 5 7.249 3.230 -2.175 1.00 0.00 C ATOM 386 O HIS B 5 7.263 2.912 -3.348 1.00 0.00 O ATOM 387 CB HIS B 5 9.233 4.417 -1.193 1.00 0.00 C ATOM 388 CG HIS B 5 10.484 4.224 -0.381 1.00 0.00 C ATOM 389 ND1 HIS B 5 11.547 3.457 -0.833 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.855 4.683 0.859 1.00 0.00 C ATOM 391 CE1 HIS B 5 12.497 3.477 0.119 1.00 0.00 C ATOM 392 NE2 HIS B 5 12.127 4.210 1.172 1.00 0.00 N ATOM 0 H HIS B 5 10.042 2.429 -2.620 1.00 0.00 H new ATOM 0 HA HIS B 5 8.195 2.757 -0.304 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.483 4.790 -2.186 1.00 0.00 H new ATOM 0 HB3 HIS B 5 8.591 5.163 -0.724 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.252 5.315 1.495 1.00 0.00 H new ATOM 0 HE1 HIS B 5 13.444 2.963 0.041 1.00 0.00 H new ATOM 0 HE2 HIS B 5 12.661 4.386 2.023 1.00 0.00 H new ATOM 400 N LEU B 6 6.162 3.693 -1.615 1.00 0.00 N ATOM 401 CA LEU B 6 4.916 3.834 -2.424 1.00 0.00 C ATOM 402 C LEU B 6 4.176 5.126 -2.057 1.00 0.00 C ATOM 403 O LEU B 6 3.529 5.210 -1.036 1.00 0.00 O ATOM 404 CB LEU B 6 4.001 2.638 -2.152 1.00 0.00 C ATOM 405 CG LEU B 6 4.841 1.379 -1.923 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.970 0.293 -1.291 1.00 0.00 C ATOM 407 CD2 LEU B 6 5.384 0.877 -3.262 1.00 0.00 C ATOM 0 H LEU B 6 6.083 3.978 -0.639 1.00 0.00 H new ATOM 0 HA LEU B 6 5.186 3.871 -3.479 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.381 2.835 -1.278 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.326 2.487 -2.994 1.00 0.00 H new ATOM 0 HG LEU B 6 5.672 1.614 -1.258 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.568 -0.604 -1.128 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.581 0.648 -0.337 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.140 0.059 -1.957 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.982 -0.019 -3.099 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.553 0.643 -3.927 1.00 0.00 H new ATOM 0 HD23 LEU B 6 6.005 1.650 -3.716 1.00 0.00 H new ATOM 419 N CYS B 7 4.249 6.124 -2.896 1.00 0.00 N ATOM 420 CA CYS B 7 3.530 7.400 -2.608 1.00 0.00 C ATOM 421 C CYS B 7 2.555 7.705 -3.750 1.00 0.00 C ATOM 422 O CYS B 7 2.858 7.500 -4.908 1.00 0.00 O ATOM 423 CB CYS B 7 4.527 8.547 -2.473 1.00 0.00 C ATOM 424 SG CYS B 7 4.363 9.297 -0.834 1.00 0.00 S ATOM 0 H CYS B 7 4.776 6.111 -3.769 1.00 0.00 H new ATOM 0 HA CYS B 7 2.981 7.294 -1.672 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.543 8.179 -2.617 1.00 0.00 H new ATOM 0 HB3 CYS B 7 4.346 9.294 -3.246 1.00 0.00 H new ATOM 429 N GLY B 8 1.387 8.191 -3.430 1.00 0.00 N ATOM 430 CA GLY B 8 0.391 8.505 -4.495 1.00 0.00 C ATOM 431 C GLY B 8 -0.322 7.220 -4.917 1.00 0.00 C ATOM 432 O GLY B 8 -0.617 6.366 -4.104 1.00 0.00 O ATOM 0 H GLY B 8 1.079 8.384 -2.477 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -0.333 9.232 -4.128 1.00 0.00 H new ATOM 0 HA3 GLY B 8 0.889 8.956 -5.353 1.00 0.00 H new ATOM 436 N SER B 9 -0.598 7.070 -6.184 1.00 0.00 N ATOM 437 CA SER B 9 -1.289 5.835 -6.653 1.00 0.00 C ATOM 438 C SER B 9 -0.307 4.662 -6.626 1.00 0.00 C ATOM 439 O SER B 9 -0.672 3.528 -6.871 1.00 0.00 O ATOM 440 CB SER B 9 -1.793 6.044 -8.081 1.00 0.00 C ATOM 441 OG SER B 9 -0.885 6.881 -8.783 1.00 0.00 O ATOM 0 H SER B 9 -0.375 7.748 -6.913 1.00 0.00 H new ATOM 0 HA SER B 9 -2.133 5.619 -5.998 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.888 5.084 -8.589 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.785 6.496 -8.066 1.00 0.00 H new ATOM 0 HG SER B 9 -1.205 7.015 -9.699 1.00 0.00 H new ATOM 447 N HIS B 10 0.940 4.922 -6.329 1.00 0.00 N ATOM 448 CA HIS B 10 1.941 3.822 -6.286 1.00 0.00 C ATOM 449 C HIS B 10 1.544 2.815 -5.207 1.00 0.00 C ATOM 450 O HIS B 10 1.440 1.631 -5.459 1.00 0.00 O ATOM 451 CB HIS B 10 3.322 4.399 -5.965 1.00 0.00 C ATOM 452 CG HIS B 10 4.065 4.657 -7.245 1.00 0.00 C ATOM 453 ND1 HIS B 10 3.663 5.628 -8.150 1.00 0.00 N ATOM 454 CD2 HIS B 10 5.184 4.077 -7.789 1.00 0.00 C ATOM 455 CE1 HIS B 10 4.529 5.604 -9.180 1.00 0.00 C ATOM 456 NE2 HIS B 10 5.475 4.677 -9.011 1.00 0.00 N ATOM 0 H HIS B 10 1.306 5.850 -6.115 1.00 0.00 H new ATOM 0 HA HIS B 10 1.974 3.323 -7.254 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.219 5.325 -5.399 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.882 3.704 -5.340 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.752 3.277 -7.338 1.00 0.00 H new ATOM 0 HE1 HIS B 10 4.466 6.256 -10.039 1.00 0.00 H new ATOM 0 HE2 HIS B 10 6.245 4.456 -9.642 1.00 0.00 H new ATOM 464 N LEU B 11 1.320 3.272 -4.008 1.00 0.00 N ATOM 465 CA LEU B 11 0.927 2.334 -2.922 1.00 0.00 C ATOM 466 C LEU B 11 -0.331 1.576 -3.344 1.00 0.00 C ATOM 467 O LEU B 11 -0.546 0.446 -2.953 1.00 0.00 O ATOM 468 CB LEU B 11 0.655 3.115 -1.638 1.00 0.00 C ATOM 469 CG LEU B 11 1.148 2.306 -0.441 1.00 0.00 C ATOM 470 CD1 LEU B 11 1.786 3.244 0.587 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.035 1.573 0.197 1.00 0.00 C ATOM 0 H LEU B 11 1.392 4.252 -3.733 1.00 0.00 H new ATOM 0 HA LEU B 11 1.735 1.626 -2.741 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.160 4.080 -1.672 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.412 3.317 -1.541 1.00 0.00 H new ATOM 0 HG LEU B 11 1.890 1.580 -0.773 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.137 2.664 1.440 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.628 3.765 0.131 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.048 3.972 0.922 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.314 0.994 1.052 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.777 2.299 0.529 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.485 0.903 -0.535 1.00 0.00 H new ATOM 483 N VAL B 12 -1.159 2.182 -4.153 1.00 0.00 N ATOM 484 CA VAL B 12 -2.392 1.484 -4.609 1.00 0.00 C ATOM 485 C VAL B 12 -1.985 0.268 -5.440 1.00 0.00 C ATOM 486 O VAL B 12 -2.595 -0.780 -5.370 1.00 0.00 O ATOM 487 CB VAL B 12 -3.239 2.429 -5.460 1.00 0.00 C ATOM 488 CG1 VAL B 12 -4.337 1.630 -6.164 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.883 3.484 -4.558 1.00 0.00 C ATOM 0 H VAL B 12 -1.034 3.127 -4.516 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.979 1.167 -3.747 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.607 2.917 -6.202 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.943 2.302 -6.772 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.883 0.873 -6.803 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.969 1.145 -5.419 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.488 4.160 -5.163 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.516 2.993 -3.819 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.104 4.052 -4.049 1.00 0.00 H new ATOM 499 N GLU B 13 -0.947 0.398 -6.224 1.00 0.00 N ATOM 500 CA GLU B 13 -0.491 -0.751 -7.052 1.00 0.00 C ATOM 501 C GLU B 13 -0.066 -1.894 -6.133 1.00 0.00 C ATOM 502 O GLU B 13 -0.017 -3.040 -6.531 1.00 0.00 O ATOM 503 CB GLU B 13 0.698 -0.319 -7.912 1.00 0.00 C ATOM 504 CG GLU B 13 0.186 0.245 -9.239 1.00 0.00 C ATOM 505 CD GLU B 13 1.359 0.799 -10.047 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.056 1.658 -9.531 1.00 0.00 O ATOM 507 OE2 GLU B 13 1.542 0.355 -11.170 1.00 0.00 O ATOM 0 H GLU B 13 -0.397 1.251 -6.325 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.303 -1.083 -7.698 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.286 0.434 -7.387 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.357 -1.168 -8.095 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.323 -0.535 -9.805 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.545 1.032 -9.053 1.00 0.00 H new ATOM 514 N ALA B 14 0.235 -1.590 -4.899 1.00 0.00 N ATOM 515 CA ALA B 14 0.648 -2.659 -3.950 1.00 0.00 C ATOM 516 C ALA B 14 -0.549 -3.036 -3.073 1.00 0.00 C ATOM 517 O ALA B 14 -0.539 -4.038 -2.387 1.00 0.00 O ATOM 518 CB ALA B 14 1.789 -2.146 -3.069 1.00 0.00 C ATOM 0 H ALA B 14 0.212 -0.648 -4.509 1.00 0.00 H new ATOM 0 HA ALA B 14 0.988 -3.534 -4.504 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.092 -2.929 -2.374 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.637 -1.870 -3.696 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.452 -1.274 -2.509 1.00 0.00 H new ATOM 524 N LEU B 15 -1.582 -2.237 -3.095 1.00 0.00 N ATOM 525 CA LEU B 15 -2.782 -2.540 -2.269 1.00 0.00 C ATOM 526 C LEU B 15 -3.655 -3.568 -2.992 1.00 0.00 C ATOM 527 O LEU B 15 -4.107 -4.532 -2.410 1.00 0.00 O ATOM 528 CB LEU B 15 -3.585 -1.256 -2.046 1.00 0.00 C ATOM 529 CG LEU B 15 -2.866 -0.374 -1.024 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.616 0.952 -0.876 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.830 -1.088 0.328 1.00 0.00 C ATOM 0 H LEU B 15 -1.645 -1.385 -3.652 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.467 -2.944 -1.307 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.701 -0.719 -2.987 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.587 -1.498 -1.692 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.848 -0.181 -1.364 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.104 1.581 -0.148 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.646 1.463 -1.839 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.633 0.759 -0.536 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.318 -0.460 1.057 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.849 -1.279 0.666 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.298 -2.034 0.226 1.00 0.00 H new ATOM 543 N HIS B 16 -3.895 -3.369 -4.260 1.00 0.00 N ATOM 544 CA HIS B 16 -4.739 -4.337 -5.018 1.00 0.00 C ATOM 545 C HIS B 16 -4.014 -5.682 -5.098 1.00 0.00 C ATOM 546 O HIS B 16 -4.628 -6.729 -5.163 1.00 0.00 O ATOM 547 CB HIS B 16 -4.991 -3.793 -6.429 1.00 0.00 C ATOM 548 CG HIS B 16 -3.761 -3.969 -7.275 1.00 0.00 C ATOM 549 ND1 HIS B 16 -2.469 -3.564 -7.092 1.00 0.00 N flip ATOM 550 CD2 HIS B 16 -3.783 -4.635 -8.492 1.00 0.00 C flip ATOM 551 CE1 HIS B 16 -1.691 -3.967 -8.174 1.00 0.00 C flip ATOM 552 NE2 HIS B 16 -2.531 -4.607 -8.989 1.00 0.00 N flip ATOM 0 H HIS B 16 -3.544 -2.580 -4.803 1.00 0.00 H new ATOM 0 HA HIS B 16 -5.694 -4.473 -4.511 1.00 0.00 H new ATOM 0 HB2 HIS B 16 -5.833 -4.315 -6.884 1.00 0.00 H new ATOM 0 HB3 HIS B 16 -5.260 -2.738 -6.378 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -4.645 -5.092 -8.956 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -0.635 -3.798 -8.322 1.00 0.00 H new ATOM 0 HE2 HIS B 16 -2.259 -5.024 -9.879 1.00 0.00 H new ATOM 560 N LEU B 17 -2.710 -5.659 -5.093 1.00 0.00 N ATOM 561 CA LEU B 17 -1.933 -6.927 -5.168 1.00 0.00 C ATOM 562 C LEU B 17 -2.093 -7.703 -3.857 1.00 0.00 C ATOM 563 O LEU B 17 -1.773 -8.872 -3.775 1.00 0.00 O ATOM 564 CB LEU B 17 -0.457 -6.595 -5.391 1.00 0.00 C ATOM 565 CG LEU B 17 0.353 -7.888 -5.501 1.00 0.00 C ATOM 566 CD1 LEU B 17 -0.066 -8.646 -6.761 1.00 0.00 C ATOM 567 CD2 LEU B 17 1.841 -7.543 -5.583 1.00 0.00 C ATOM 0 H LEU B 17 -2.146 -4.811 -5.040 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.301 -7.537 -5.993 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.341 -6.004 -6.299 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.082 -5.989 -4.566 1.00 0.00 H new ATOM 0 HG LEU B 17 0.169 -8.512 -4.626 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.511 -9.567 -6.840 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -1.128 -8.886 -6.705 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.120 -8.025 -7.638 1.00 0.00 H new ATOM 0 HD21 LEU B 17 2.424 -8.461 -5.662 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.023 -6.922 -6.460 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.139 -7.000 -4.686 1.00 0.00 H new ATOM 579 N VAL B 18 -2.585 -7.062 -2.834 1.00 0.00 N ATOM 580 CA VAL B 18 -2.765 -7.762 -1.531 1.00 0.00 C ATOM 581 C VAL B 18 -4.169 -8.363 -1.461 1.00 0.00 C ATOM 582 O VAL B 18 -4.340 -9.553 -1.290 1.00 0.00 O ATOM 583 CB VAL B 18 -2.587 -6.761 -0.387 1.00 0.00 C ATOM 584 CG1 VAL B 18 -2.801 -7.472 0.951 1.00 0.00 C ATOM 585 CG2 VAL B 18 -1.173 -6.179 -0.434 1.00 0.00 C ATOM 0 H VAL B 18 -2.871 -6.083 -2.844 1.00 0.00 H new ATOM 0 HA VAL B 18 -2.024 -8.557 -1.443 1.00 0.00 H new ATOM 0 HB VAL B 18 -3.315 -5.957 -0.492 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -2.674 -6.759 1.766 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -3.808 -7.887 0.985 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -2.073 -8.277 1.056 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -1.046 -5.466 0.381 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.445 -6.983 -0.329 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -1.020 -5.672 -1.387 1.00 0.00 H new ATOM 595 N CYS B 19 -5.177 -7.546 -1.586 1.00 0.00 N ATOM 596 CA CYS B 19 -6.571 -8.065 -1.523 1.00 0.00 C ATOM 597 C CYS B 19 -6.882 -8.859 -2.792 1.00 0.00 C ATOM 598 O CYS B 19 -7.114 -10.050 -2.749 1.00 0.00 O ATOM 599 CB CYS B 19 -7.537 -6.888 -1.409 1.00 0.00 C ATOM 600 SG CYS B 19 -6.856 -5.651 -0.278 1.00 0.00 S ATOM 0 H CYS B 19 -5.095 -6.539 -1.729 1.00 0.00 H new ATOM 0 HA CYS B 19 -6.680 -8.717 -0.656 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -7.704 -6.445 -2.391 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.505 -7.233 -1.046 1.00 0.00 H new ATOM 605 N GLY B 20 -6.895 -8.206 -3.923 1.00 0.00 N ATOM 606 CA GLY B 20 -7.195 -8.921 -5.195 1.00 0.00 C ATOM 607 C GLY B 20 -8.580 -8.505 -5.699 1.00 0.00 C ATOM 608 O GLY B 20 -8.855 -7.338 -5.895 1.00 0.00 O ATOM 0 H GLY B 20 -6.711 -7.208 -4.020 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.438 -8.687 -5.944 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -7.163 -9.999 -5.035 1.00 0.00 H new ATOM 612 N GLU B 21 -9.455 -9.451 -5.908 1.00 0.00 N ATOM 613 CA GLU B 21 -10.820 -9.107 -6.399 1.00 0.00 C ATOM 614 C GLU B 21 -11.615 -8.445 -5.272 1.00 0.00 C ATOM 615 O GLU B 21 -12.420 -7.565 -5.502 1.00 0.00 O ATOM 616 CB GLU B 21 -11.540 -10.382 -6.850 1.00 0.00 C ATOM 617 CG GLU B 21 -12.925 -10.022 -7.392 1.00 0.00 C ATOM 618 CD GLU B 21 -13.923 -11.120 -7.018 1.00 0.00 C ATOM 619 OE1 GLU B 21 -13.498 -12.255 -6.879 1.00 0.00 O ATOM 620 OE2 GLU B 21 -15.093 -10.806 -6.876 1.00 0.00 O ATOM 0 H GLU B 21 -9.284 -10.446 -5.760 1.00 0.00 H new ATOM 0 HA GLU B 21 -10.739 -8.419 -7.241 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -10.957 -10.889 -7.619 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -11.634 -11.074 -6.014 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -13.250 -9.066 -6.982 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -12.884 -9.907 -8.475 1.00 0.00 H new ATOM 627 N ARG B 22 -11.396 -8.861 -4.054 1.00 0.00 N ATOM 628 CA ARG B 22 -12.141 -8.250 -2.916 1.00 0.00 C ATOM 629 C ARG B 22 -12.110 -6.727 -3.048 1.00 0.00 C ATOM 630 O ARG B 22 -13.118 -6.063 -2.911 1.00 0.00 O ATOM 631 CB ARG B 22 -11.490 -8.665 -1.597 1.00 0.00 C ATOM 632 CG ARG B 22 -12.010 -10.042 -1.183 1.00 0.00 C ATOM 633 CD ARG B 22 -11.194 -10.562 0.003 1.00 0.00 C ATOM 634 NE ARG B 22 -10.567 -11.862 -0.362 1.00 0.00 N ATOM 635 CZ ARG B 22 -9.600 -12.353 0.368 1.00 0.00 C ATOM 636 NH1 ARG B 22 -9.173 -11.699 1.415 1.00 0.00 N ATOM 637 NH2 ARG B 22 -9.058 -13.496 0.046 1.00 0.00 N ATOM 0 H ARG B 22 -10.736 -9.595 -3.798 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.175 -8.594 -2.931 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.406 -8.692 -1.707 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -11.714 -7.932 -0.822 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -13.064 -9.978 -0.912 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -11.937 -10.736 -2.020 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -10.426 -9.839 0.275 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -11.837 -10.687 0.874 1.00 0.00 H new ATOM 0 HE ARG B 22 -10.893 -12.371 -1.184 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -9.594 -10.804 1.664 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -8.418 -12.083 1.984 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -9.389 -14.004 -0.774 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -8.303 -13.881 0.614 1.00 0.00 H new ATOM 651 N GLY B 23 -10.962 -6.167 -3.316 1.00 0.00 N ATOM 652 CA GLY B 23 -10.872 -4.687 -3.460 1.00 0.00 C ATOM 653 C GLY B 23 -10.226 -4.086 -2.211 1.00 0.00 C ATOM 654 O GLY B 23 -9.926 -4.781 -1.260 1.00 0.00 O ATOM 0 H GLY B 23 -10.084 -6.670 -3.441 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -10.285 -4.433 -4.343 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.866 -4.265 -3.606 1.00 0.00 H new ATOM 658 N PHE B 24 -10.008 -2.800 -2.208 1.00 0.00 N ATOM 659 CA PHE B 24 -9.381 -2.153 -1.020 1.00 0.00 C ATOM 660 C PHE B 24 -9.724 -0.662 -1.009 1.00 0.00 C ATOM 661 O PHE B 24 -9.613 0.016 -2.011 1.00 0.00 O ATOM 662 CB PHE B 24 -7.863 -2.327 -1.092 1.00 0.00 C ATOM 663 CG PHE B 24 -7.358 -1.831 -2.424 1.00 0.00 C ATOM 664 CD1 PHE B 24 -7.422 -2.664 -3.544 1.00 0.00 C ATOM 665 CD2 PHE B 24 -6.826 -0.541 -2.538 1.00 0.00 C ATOM 666 CE1 PHE B 24 -6.954 -2.209 -4.783 1.00 0.00 C ATOM 667 CE2 PHE B 24 -6.357 -0.084 -3.776 1.00 0.00 C ATOM 668 CZ PHE B 24 -6.422 -0.919 -4.898 1.00 0.00 C ATOM 0 H PHE B 24 -10.237 -2.169 -2.976 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.759 -2.618 -0.109 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.385 -1.775 -0.282 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.601 -3.377 -0.961 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.832 -3.659 -3.454 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.777 0.102 -1.671 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.003 -2.853 -5.649 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.946 0.911 -3.865 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.061 -0.568 -5.853 1.00 0.00 H new ATOM 678 N PHE B 25 -10.134 -0.145 0.117 1.00 0.00 N ATOM 679 CA PHE B 25 -10.477 1.304 0.184 1.00 0.00 C ATOM 680 C PHE B 25 -9.204 2.112 0.446 1.00 0.00 C ATOM 681 O PHE B 25 -8.697 2.154 1.549 1.00 0.00 O ATOM 682 CB PHE B 25 -11.488 1.551 1.312 1.00 0.00 C ATOM 683 CG PHE B 25 -11.062 0.824 2.567 1.00 0.00 C ATOM 684 CD1 PHE B 25 -10.210 1.449 3.483 1.00 0.00 C ATOM 685 CD2 PHE B 25 -11.528 -0.473 2.816 1.00 0.00 C ATOM 686 CE1 PHE B 25 -9.820 0.779 4.649 1.00 0.00 C ATOM 687 CE2 PHE B 25 -11.139 -1.143 3.983 1.00 0.00 C ATOM 688 CZ PHE B 25 -10.284 -0.517 4.898 1.00 0.00 C ATOM 0 H PHE B 25 -10.246 -0.661 0.990 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.920 1.615 -0.762 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -11.567 2.620 1.512 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -12.477 1.211 1.004 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.852 2.450 3.291 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -12.186 -0.956 2.109 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.162 1.262 5.356 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.499 -2.143 4.177 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.983 -1.035 5.796 1.00 0.00 H new ATOM 698 N TYR B 26 -8.681 2.753 -0.561 1.00 0.00 N ATOM 699 CA TYR B 26 -7.438 3.552 -0.368 1.00 0.00 C ATOM 700 C TYR B 26 -7.806 4.966 0.083 1.00 0.00 C ATOM 701 O TYR B 26 -8.828 5.504 -0.297 1.00 0.00 O ATOM 702 CB TYR B 26 -6.667 3.618 -1.688 1.00 0.00 C ATOM 703 CG TYR B 26 -5.253 4.083 -1.427 1.00 0.00 C ATOM 704 CD1 TYR B 26 -4.533 3.567 -0.342 1.00 0.00 C ATOM 705 CD2 TYR B 26 -4.663 5.032 -2.268 1.00 0.00 C ATOM 706 CE1 TYR B 26 -3.225 3.999 -0.100 1.00 0.00 C ATOM 707 CE2 TYR B 26 -3.353 5.466 -2.025 1.00 0.00 C ATOM 708 CZ TYR B 26 -2.636 4.949 -0.942 1.00 0.00 C ATOM 709 OH TYR B 26 -1.345 5.376 -0.702 1.00 0.00 O ATOM 0 H TYR B 26 -9.059 2.759 -1.508 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.815 3.081 0.393 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.656 2.637 -2.164 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.164 4.301 -2.377 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.988 2.835 0.308 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.217 5.430 -3.105 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.670 3.600 0.736 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.898 6.199 -2.674 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.087 6.036 -1.379 1.00 0.00 H new ATOM 719 N THR B 27 -6.983 5.573 0.895 1.00 0.00 N ATOM 720 CA THR B 27 -7.289 6.951 1.372 1.00 0.00 C ATOM 721 C THR B 27 -6.089 7.865 1.100 1.00 0.00 C ATOM 722 O THR B 27 -5.446 8.331 2.020 1.00 0.00 O ATOM 723 CB THR B 27 -7.582 6.920 2.873 1.00 0.00 C ATOM 724 OG1 THR B 27 -7.622 5.570 3.316 1.00 0.00 O ATOM 725 CG2 THR B 27 -8.927 7.590 3.145 1.00 0.00 C ATOM 0 H THR B 27 -6.113 5.174 1.248 1.00 0.00 H new ATOM 0 HA THR B 27 -8.162 7.333 0.842 1.00 0.00 H new ATOM 0 HB THR B 27 -6.799 7.456 3.410 1.00 0.00 H new ATOM 0 HG1 THR B 27 -7.808 5.547 4.278 1.00 0.00 H new ATOM 0 HG21 THR B 27 -9.135 7.567 4.215 1.00 0.00 H new ATOM 0 HG22 THR B 27 -8.894 8.625 2.804 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.714 7.057 2.611 1.00 0.00 H new