USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 336 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 TYR N :NH3+ 153:sc= 0.00216 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot -65:sc= 0.121 USER MOD Single : A 5 GLN :FLIP amide:sc= 0 F(o=-0.6,f=0) USER MOD Single : A 7 GLN :FLIP amide:sc= -0.0168 F(o=-0.81,f=-0.017) USER MOD Single : A 10 ASN : amide:sc= 0.343 K(o=0.34,f=-4!) USER MOD Single : A 15 SER OG : rot 150:sc= -0.544 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.00938 USER MOD Single : A 31 SER OG : rot 180:sc= -0.18 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 142:sc= 1.31 USER MOD Single : A 37 THR OG1 : rot 180:sc= -2.63! USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 12.975 -14.730 1.026 1.00 0.00 N ATOM 2 CA TYR A 1 11.764 -14.210 0.332 1.00 0.00 C ATOM 3 C TYR A 1 11.078 -13.165 1.214 1.00 0.00 C ATOM 4 O TYR A 1 9.903 -13.262 1.505 1.00 0.00 O ATOM 5 CB TYR A 1 10.798 -15.365 0.062 1.00 0.00 C ATOM 6 CG TYR A 1 11.234 -16.108 -1.177 1.00 0.00 C ATOM 7 CD1 TYR A 1 11.262 -15.451 -2.412 1.00 0.00 C ATOM 8 CD2 TYR A 1 11.615 -17.452 -1.089 1.00 0.00 C ATOM 9 CE1 TYR A 1 11.669 -16.137 -3.562 1.00 0.00 C ATOM 10 CE2 TYR A 1 12.024 -18.140 -2.239 1.00 0.00 C ATOM 11 CZ TYR A 1 12.051 -17.482 -3.475 1.00 0.00 C ATOM 12 OH TYR A 1 12.453 -18.161 -4.608 1.00 0.00 O ATOM 0 H1 TYR A 1 13.176 -15.696 0.697 1.00 0.00 H new ATOM 0 H2 TYR A 1 13.787 -14.116 0.813 1.00 0.00 H new ATOM 0 H3 TYR A 1 12.809 -14.741 2.053 1.00 0.00 H new ATOM 0 HA TYR A 1 12.055 -13.751 -0.613 1.00 0.00 H new ATOM 0 HB2 TYR A 1 10.776 -16.042 0.916 1.00 0.00 H new ATOM 0 HB3 TYR A 1 9.785 -14.983 -0.068 1.00 0.00 H new ATOM 0 HD1 TYR A 1 10.969 -14.414 -2.478 1.00 0.00 H new ATOM 0 HD2 TYR A 1 11.594 -17.958 -0.135 1.00 0.00 H new ATOM 0 HE1 TYR A 1 11.689 -15.630 -4.515 1.00 0.00 H new ATOM 0 HE2 TYR A 1 12.318 -19.177 -2.172 1.00 0.00 H new ATOM 0 HH TYR A 1 12.685 -19.083 -4.372 1.00 0.00 H new ATOM 24 N SER A 2 11.803 -12.168 1.645 1.00 0.00 N ATOM 25 CA SER A 2 11.187 -11.122 2.507 1.00 0.00 C ATOM 26 C SER A 2 11.349 -9.751 1.845 1.00 0.00 C ATOM 27 O SER A 2 11.839 -8.816 2.444 1.00 0.00 O ATOM 28 CB SER A 2 11.881 -11.114 3.870 1.00 0.00 C ATOM 29 OG SER A 2 11.145 -10.295 4.766 1.00 0.00 O ATOM 0 H SER A 2 12.793 -12.034 1.437 1.00 0.00 H new ATOM 0 HA SER A 2 10.127 -11.338 2.638 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.951 -12.129 4.261 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.900 -10.740 3.770 1.00 0.00 H new ATOM 0 HG SER A 2 11.165 -9.367 4.452 1.00 0.00 H new ATOM 35 N ARG A 3 10.939 -9.626 0.612 1.00 0.00 N ATOM 36 CA ARG A 3 11.070 -8.314 -0.084 1.00 0.00 C ATOM 37 C ARG A 3 9.687 -7.839 -0.539 1.00 0.00 C ATOM 38 O ARG A 3 9.529 -7.295 -1.614 1.00 0.00 O ATOM 39 CB ARG A 3 11.983 -8.468 -1.302 1.00 0.00 C ATOM 40 CG ARG A 3 13.324 -7.784 -1.022 1.00 0.00 C ATOM 41 CD ARG A 3 14.092 -8.581 0.034 1.00 0.00 C ATOM 42 NE ARG A 3 15.422 -7.950 0.261 1.00 0.00 N ATOM 43 CZ ARG A 3 16.473 -8.699 0.449 1.00 0.00 C ATOM 44 NH1 ARG A 3 17.099 -9.216 -0.574 1.00 0.00 N ATOM 45 NH2 ARG A 3 16.901 -8.930 1.659 1.00 0.00 N ATOM 0 H ARG A 3 10.520 -10.373 0.058 1.00 0.00 H new ATOM 0 HA ARG A 3 11.500 -7.582 0.600 1.00 0.00 H new ATOM 0 HB2 ARG A 3 12.140 -9.524 -1.522 1.00 0.00 H new ATOM 0 HB3 ARG A 3 11.513 -8.026 -2.181 1.00 0.00 H new ATOM 0 HG2 ARG A 3 13.909 -7.717 -1.939 1.00 0.00 H new ATOM 0 HG3 ARG A 3 13.159 -6.764 -0.674 1.00 0.00 H new ATOM 0 HD2 ARG A 3 13.527 -8.609 0.966 1.00 0.00 H new ATOM 0 HD3 ARG A 3 14.218 -9.613 -0.294 1.00 0.00 H new ATOM 0 HE ARG A 3 15.511 -6.934 0.269 1.00 0.00 H new ATOM 0 HH11 ARG A 3 16.766 -9.034 -1.521 1.00 0.00 H new ATOM 0 HH12 ARG A 3 17.921 -9.802 -0.426 1.00 0.00 H new ATOM 0 HH21 ARG A 3 16.414 -8.525 2.458 1.00 0.00 H new ATOM 0 HH22 ARG A 3 17.723 -9.516 1.806 1.00 0.00 H new ATOM 59 N CYS A 4 8.684 -8.041 0.270 1.00 0.00 N ATOM 60 CA CYS A 4 7.315 -7.603 -0.114 1.00 0.00 C ATOM 61 C CYS A 4 6.460 -7.439 1.143 1.00 0.00 C ATOM 62 O CYS A 4 6.398 -8.317 1.979 1.00 0.00 O ATOM 63 CB CYS A 4 6.680 -8.651 -1.029 1.00 0.00 C ATOM 64 SG CYS A 4 5.034 -8.093 -1.539 1.00 0.00 S ATOM 0 H CYS A 4 8.755 -8.492 1.182 1.00 0.00 H new ATOM 0 HA CYS A 4 7.374 -6.650 -0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.308 -8.812 -1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.607 -9.606 -0.509 1.00 0.00 H new ATOM 69 N GLN A 5 5.804 -6.320 1.285 1.00 0.00 N ATOM 70 CA GLN A 5 4.956 -6.102 2.490 1.00 0.00 C ATOM 71 C GLN A 5 3.972 -7.264 2.640 1.00 0.00 C ATOM 72 O GLN A 5 4.034 -8.239 1.918 1.00 0.00 O ATOM 73 CB GLN A 5 4.179 -4.791 2.337 1.00 0.00 C ATOM 74 CG GLN A 5 5.153 -3.613 2.391 1.00 0.00 C ATOM 75 CD GLN A 5 5.123 -2.989 3.788 1.00 0.00 C ATOM 76 OE1 GLN A 5 5.008 -3.763 4.833 1.00 0.00 O flip ATOM 77 NE2 GLN A 5 5.204 -1.784 3.931 1.00 0.00 N flip ATOM 0 H GLN A 5 5.819 -5.548 0.619 1.00 0.00 H new ATOM 0 HA GLN A 5 5.590 -6.048 3.375 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.637 -4.785 1.392 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.437 -4.700 3.131 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.162 -3.950 2.154 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.882 -2.868 1.643 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.294 -1.179 3.115 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.182 -1.379 4.867 1.00 0.00 H new ATOM 86 N LEU A 6 3.067 -7.170 3.577 1.00 0.00 N ATOM 87 CA LEU A 6 2.084 -8.274 3.774 1.00 0.00 C ATOM 88 C LEU A 6 0.692 -7.809 3.338 1.00 0.00 C ATOM 89 O LEU A 6 0.445 -6.631 3.167 1.00 0.00 O ATOM 90 CB LEU A 6 2.047 -8.663 5.254 1.00 0.00 C ATOM 91 CG LEU A 6 3.356 -9.353 5.636 1.00 0.00 C ATOM 92 CD1 LEU A 6 4.023 -8.586 6.778 1.00 0.00 C ATOM 93 CD2 LEU A 6 3.063 -10.784 6.087 1.00 0.00 C ATOM 0 H LEU A 6 2.966 -6.379 4.213 1.00 0.00 H new ATOM 0 HA LEU A 6 2.383 -9.134 3.175 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.899 -7.776 5.870 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.205 -9.328 5.445 1.00 0.00 H new ATOM 0 HG LEU A 6 4.022 -9.372 4.774 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.957 -9.078 7.050 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.231 -7.565 6.458 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.358 -8.567 7.641 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.996 -11.278 6.360 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.397 -10.764 6.950 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.587 -11.332 5.274 1.00 0.00 H new ATOM 105 N GLN A 7 -0.217 -8.726 3.158 1.00 0.00 N ATOM 106 CA GLN A 7 -1.591 -8.345 2.735 1.00 0.00 C ATOM 107 C GLN A 7 -2.372 -7.818 3.939 1.00 0.00 C ATOM 108 O GLN A 7 -2.286 -8.348 5.027 1.00 0.00 O ATOM 109 CB GLN A 7 -2.300 -9.575 2.172 1.00 0.00 C ATOM 110 CG GLN A 7 -3.765 -9.239 1.887 1.00 0.00 C ATOM 111 CD GLN A 7 -4.662 -9.992 2.872 1.00 0.00 C ATOM 112 OE1 GLN A 7 -5.128 -9.371 3.920 1.00 0.00 O flip ATOM 113 NE2 GLN A 7 -4.945 -11.159 2.682 1.00 0.00 N flip ATOM 0 H GLN A 7 -0.066 -9.727 3.286 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.535 -7.568 1.973 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.807 -9.904 1.257 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.237 -10.400 2.882 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.927 -8.165 1.979 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.020 -9.514 0.863 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.581 -11.645 1.863 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.547 -11.652 3.342 1.00 0.00 H new ATOM 122 N GLY A 8 -3.138 -6.776 3.752 1.00 0.00 N ATOM 123 CA GLY A 8 -3.929 -6.220 4.882 1.00 0.00 C ATOM 124 C GLY A 8 -3.033 -5.349 5.766 1.00 0.00 C ATOM 125 O GLY A 8 -2.918 -5.570 6.957 1.00 0.00 O ATOM 0 H GLY A 8 -3.248 -6.287 2.864 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.761 -5.629 4.499 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.358 -7.031 5.471 1.00 0.00 H new ATOM 129 N PHE A 9 -2.405 -4.359 5.197 1.00 0.00 N ATOM 130 CA PHE A 9 -1.524 -3.471 6.009 1.00 0.00 C ATOM 131 C PHE A 9 -1.654 -2.034 5.501 1.00 0.00 C ATOM 132 O PHE A 9 -2.445 -1.746 4.626 1.00 0.00 O ATOM 133 CB PHE A 9 -0.071 -3.933 5.884 1.00 0.00 C ATOM 134 CG PHE A 9 0.218 -4.976 6.938 1.00 0.00 C ATOM 135 CD1 PHE A 9 -0.060 -6.325 6.686 1.00 0.00 C ATOM 136 CD2 PHE A 9 0.766 -4.593 8.169 1.00 0.00 C ATOM 137 CE1 PHE A 9 0.209 -7.290 7.663 1.00 0.00 C ATOM 138 CE2 PHE A 9 1.035 -5.558 9.146 1.00 0.00 C ATOM 139 CZ PHE A 9 0.757 -6.908 8.894 1.00 0.00 C ATOM 0 H PHE A 9 -2.463 -4.125 4.206 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.823 -3.517 7.056 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.107 -4.345 4.891 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.603 -3.085 6.002 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.482 -6.621 5.737 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.981 -3.553 8.364 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.006 -8.330 7.468 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.457 -5.262 10.095 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.965 -7.653 9.648 1.00 0.00 H new ATOM 149 N ASN A 10 -0.889 -1.130 6.046 1.00 0.00 N ATOM 150 CA ASN A 10 -0.978 0.288 5.591 1.00 0.00 C ATOM 151 C ASN A 10 -0.152 0.474 4.315 1.00 0.00 C ATOM 152 O ASN A 10 0.807 -0.230 4.076 1.00 0.00 O ATOM 153 CB ASN A 10 -0.440 1.211 6.686 1.00 0.00 C ATOM 154 CG ASN A 10 1.039 0.906 6.934 1.00 0.00 C ATOM 155 OD1 ASN A 10 1.390 -0.197 7.301 1.00 0.00 O ATOM 156 ND2 ASN A 10 1.927 1.845 6.748 1.00 0.00 N ATOM 0 H ASN A 10 -0.208 -1.309 6.784 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.020 0.535 5.386 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.562 2.253 6.390 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.009 1.072 7.605 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.915 1.652 6.911 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.632 2.772 6.440 1.00 0.00 H new ATOM 163 N CYS A 11 -0.523 1.420 3.496 1.00 0.00 N ATOM 164 CA CYS A 11 0.236 1.658 2.236 1.00 0.00 C ATOM 165 C CYS A 11 0.040 3.109 1.793 1.00 0.00 C ATOM 166 O CYS A 11 -0.930 3.750 2.147 1.00 0.00 O ATOM 167 CB CYS A 11 -0.280 0.715 1.146 1.00 0.00 C ATOM 168 SG CYS A 11 0.750 0.881 -0.334 1.00 0.00 S ATOM 0 H CYS A 11 -1.320 2.039 3.645 1.00 0.00 H new ATOM 0 HA CYS A 11 1.296 1.470 2.406 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.260 -0.315 1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.317 0.950 0.908 1.00 0.00 H new ATOM 173 N VAL A 12 0.950 3.634 1.021 1.00 0.00 N ATOM 174 CA VAL A 12 0.812 5.043 0.560 1.00 0.00 C ATOM 175 C VAL A 12 -0.132 5.098 -0.643 1.00 0.00 C ATOM 176 O VAL A 12 -0.055 4.286 -1.541 1.00 0.00 O ATOM 177 CB VAL A 12 2.184 5.587 0.156 1.00 0.00 C ATOM 178 CG1 VAL A 12 2.057 7.065 -0.219 1.00 0.00 C ATOM 179 CG2 VAL A 12 3.155 5.442 1.330 1.00 0.00 C ATOM 0 H VAL A 12 1.783 3.148 0.689 1.00 0.00 H new ATOM 0 HA VAL A 12 0.405 5.649 1.369 1.00 0.00 H new ATOM 0 HB VAL A 12 2.560 5.026 -0.700 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.034 7.453 -0.507 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.365 7.170 -1.054 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.682 7.626 0.637 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.133 5.829 1.043 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.779 6.004 2.185 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.246 4.390 1.599 1.00 0.00 H new ATOM 189 N VAL A 13 -1.021 6.053 -0.668 1.00 0.00 N ATOM 190 CA VAL A 13 -1.965 6.160 -1.816 1.00 0.00 C ATOM 191 C VAL A 13 -1.430 7.185 -2.815 1.00 0.00 C ATOM 192 O VAL A 13 -1.729 7.135 -3.994 1.00 0.00 O ATOM 193 CB VAL A 13 -3.338 6.608 -1.309 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.786 5.692 -0.169 1.00 0.00 C ATOM 195 CG2 VAL A 13 -3.248 8.048 -0.798 1.00 0.00 C ATOM 0 H VAL A 13 -1.134 6.763 0.056 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.059 5.190 -2.303 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.060 6.554 -2.124 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.764 6.011 0.192 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.850 4.666 -0.531 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.064 5.745 0.646 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.225 8.368 -0.437 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.525 8.101 0.016 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.929 8.703 -1.609 1.00 0.00 H new ATOM 205 N ARG A 14 -0.639 8.116 -2.357 1.00 0.00 N ATOM 206 CA ARG A 14 -0.079 9.145 -3.279 1.00 0.00 C ATOM 207 C ARG A 14 1.328 8.730 -3.707 1.00 0.00 C ATOM 208 O ARG A 14 1.583 8.455 -4.861 1.00 0.00 O ATOM 209 CB ARG A 14 -0.018 10.493 -2.559 1.00 0.00 C ATOM 210 CG ARG A 14 -0.679 11.567 -3.425 1.00 0.00 C ATOM 211 CD ARG A 14 -1.408 12.571 -2.526 1.00 0.00 C ATOM 212 NE ARG A 14 -2.642 11.943 -1.981 1.00 0.00 N ATOM 213 CZ ARG A 14 -3.274 12.498 -0.981 1.00 0.00 C ATOM 214 NH1 ARG A 14 -2.821 13.599 -0.447 1.00 0.00 N ATOM 215 NH2 ARG A 14 -4.360 11.945 -0.512 1.00 0.00 N ATOM 0 H ARG A 14 -0.356 8.209 -1.382 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.716 9.233 -4.159 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.524 10.426 -1.596 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.019 10.762 -2.356 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.073 12.079 -4.025 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.382 11.107 -4.120 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.756 12.885 -1.711 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.663 13.466 -3.094 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.995 11.077 -2.389 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.971 14.030 -0.810 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.317 14.029 0.333 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.713 11.082 -0.926 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.856 12.376 0.269 1.00 0.00 H new ATOM 229 N SER A 15 2.241 8.682 -2.779 1.00 0.00 N ATOM 230 CA SER A 15 3.635 8.280 -3.119 1.00 0.00 C ATOM 231 C SER A 15 4.251 9.307 -4.072 1.00 0.00 C ATOM 232 O SER A 15 3.577 10.177 -4.586 1.00 0.00 O ATOM 233 CB SER A 15 3.616 6.907 -3.790 1.00 0.00 C ATOM 234 OG SER A 15 4.602 6.871 -4.815 1.00 0.00 O ATOM 0 H SER A 15 2.082 8.904 -1.796 1.00 0.00 H new ATOM 0 HA SER A 15 4.231 8.234 -2.208 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.811 6.127 -3.054 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.630 6.709 -4.211 1.00 0.00 H new ATOM 0 HG SER A 15 4.937 5.955 -4.915 1.00 0.00 H new ATOM 240 N TYR A 16 5.531 9.209 -4.310 1.00 0.00 N ATOM 241 CA TYR A 16 6.200 10.171 -5.230 1.00 0.00 C ATOM 242 C TYR A 16 7.379 9.475 -5.914 1.00 0.00 C ATOM 243 O TYR A 16 8.527 9.788 -5.666 1.00 0.00 O ATOM 244 CB TYR A 16 6.712 11.372 -4.431 1.00 0.00 C ATOM 245 CG TYR A 16 7.368 10.892 -3.161 1.00 0.00 C ATOM 246 CD1 TYR A 16 6.583 10.478 -2.079 1.00 0.00 C ATOM 247 CD2 TYR A 16 8.765 10.858 -3.066 1.00 0.00 C ATOM 248 CE1 TYR A 16 7.194 10.033 -0.899 1.00 0.00 C ATOM 249 CE2 TYR A 16 9.376 10.412 -1.886 1.00 0.00 C ATOM 250 CZ TYR A 16 8.589 9.999 -0.804 1.00 0.00 C ATOM 251 OH TYR A 16 9.191 9.560 0.358 1.00 0.00 O ATOM 0 H TYR A 16 6.144 8.501 -3.905 1.00 0.00 H new ATOM 0 HA TYR A 16 5.489 10.514 -5.981 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.425 11.941 -5.028 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.886 12.043 -4.195 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.506 10.501 -2.153 1.00 0.00 H new ATOM 0 HD2 TYR A 16 9.371 11.175 -3.902 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.588 9.716 -0.063 1.00 0.00 H new ATOM 0 HE2 TYR A 16 10.453 10.387 -1.811 1.00 0.00 H new ATOM 0 HH TYR A 16 10.165 9.599 0.257 1.00 0.00 H new ATOM 261 N GLY A 17 7.104 8.527 -6.767 1.00 0.00 N ATOM 262 CA GLY A 17 8.206 7.804 -7.462 1.00 0.00 C ATOM 263 C GLY A 17 8.351 6.407 -6.856 1.00 0.00 C ATOM 264 O GLY A 17 9.407 5.807 -6.896 1.00 0.00 O ATOM 0 H GLY A 17 6.162 8.221 -7.013 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.993 7.731 -8.528 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.140 8.356 -7.361 1.00 0.00 H new ATOM 268 N LEU A 18 7.293 5.887 -6.295 1.00 0.00 N ATOM 269 CA LEU A 18 7.359 4.531 -5.680 1.00 0.00 C ATOM 270 C LEU A 18 8.541 4.457 -4.706 1.00 0.00 C ATOM 271 O LEU A 18 9.422 3.637 -4.867 1.00 0.00 O ATOM 272 CB LEU A 18 7.543 3.485 -6.781 1.00 0.00 C ATOM 273 CG LEU A 18 6.739 3.898 -8.014 1.00 0.00 C ATOM 274 CD1 LEU A 18 6.829 2.797 -9.073 1.00 0.00 C ATOM 275 CD2 LEU A 18 5.274 4.107 -7.621 1.00 0.00 C ATOM 0 H LEU A 18 6.383 6.345 -6.236 1.00 0.00 H new ATOM 0 HA LEU A 18 6.434 4.337 -5.137 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.599 3.392 -7.036 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.213 2.508 -6.428 1.00 0.00 H new ATOM 0 HG LEU A 18 7.144 4.826 -8.418 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.256 3.090 -9.953 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.872 2.646 -9.353 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.424 1.869 -8.669 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.700 4.402 -8.500 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.869 3.179 -7.218 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.208 4.890 -6.865 1.00 0.00 H new ATOM 287 N PRO A 19 8.522 5.317 -3.718 1.00 0.00 N ATOM 288 CA PRO A 19 9.579 5.372 -2.694 1.00 0.00 C ATOM 289 C PRO A 19 9.373 4.262 -1.659 1.00 0.00 C ATOM 290 O PRO A 19 10.144 3.327 -1.572 1.00 0.00 O ATOM 291 CB PRO A 19 9.388 6.749 -2.053 1.00 0.00 C ATOM 292 CG PRO A 19 7.922 7.156 -2.328 1.00 0.00 C ATOM 293 CD PRO A 19 7.446 6.315 -3.528 1.00 0.00 C ATOM 0 HA PRO A 19 10.580 5.231 -3.103 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.586 6.710 -0.982 1.00 0.00 H new ATOM 0 HB3 PRO A 19 10.080 7.476 -2.479 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.298 6.970 -1.454 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.851 8.221 -2.549 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.489 5.835 -3.324 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.311 6.930 -4.418 1.00 0.00 H new ATOM 301 N THR A 20 8.335 4.361 -0.874 1.00 0.00 N ATOM 302 CA THR A 20 8.071 3.317 0.155 1.00 0.00 C ATOM 303 C THR A 20 7.769 1.986 -0.534 1.00 0.00 C ATOM 304 O THR A 20 7.270 1.946 -1.640 1.00 0.00 O ATOM 305 CB THR A 20 6.870 3.738 1.008 1.00 0.00 C ATOM 306 OG1 THR A 20 7.251 4.806 1.863 1.00 0.00 O ATOM 307 CG2 THR A 20 6.395 2.553 1.849 1.00 0.00 C ATOM 0 H THR A 20 7.657 5.122 -0.902 1.00 0.00 H new ATOM 0 HA THR A 20 8.948 3.202 0.792 1.00 0.00 H new ATOM 0 HB THR A 20 6.059 4.064 0.357 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.484 5.078 2.408 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.541 2.856 2.455 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.102 1.734 1.192 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.203 2.223 2.501 1.00 0.00 H new ATOM 315 N ILE A 21 8.073 0.894 0.111 1.00 0.00 N ATOM 316 CA ILE A 21 7.810 -0.437 -0.504 1.00 0.00 C ATOM 317 C ILE A 21 6.297 -0.642 -0.663 1.00 0.00 C ATOM 318 O ILE A 21 5.587 -0.749 0.317 1.00 0.00 O ATOM 319 CB ILE A 21 8.373 -1.530 0.407 1.00 0.00 C ATOM 320 CG1 ILE A 21 9.896 -1.408 0.466 1.00 0.00 C ATOM 321 CG2 ILE A 21 7.993 -2.904 -0.149 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.476 -2.613 1.207 1.00 0.00 C ATOM 0 H ILE A 21 8.493 0.866 1.040 1.00 0.00 H new ATOM 0 HA ILE A 21 8.287 -0.486 -1.483 1.00 0.00 H new ATOM 0 HB ILE A 21 7.959 -1.417 1.409 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.307 -1.356 -0.542 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.178 -0.485 0.973 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.394 -3.683 0.500 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.907 -2.991 -0.192 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.407 -3.018 -1.151 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.562 -2.526 1.249 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.075 -2.645 2.220 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.205 -3.528 0.681 1.00 0.00 H new ATOM 334 N PRO A 22 5.846 -0.701 -1.894 1.00 0.00 N ATOM 335 CA PRO A 22 4.419 -0.900 -2.202 1.00 0.00 C ATOM 336 C PRO A 22 4.038 -2.374 -2.021 1.00 0.00 C ATOM 337 O PRO A 22 4.886 -3.227 -1.854 1.00 0.00 O ATOM 338 CB PRO A 22 4.306 -0.479 -3.670 1.00 0.00 C ATOM 339 CG PRO A 22 5.726 -0.606 -4.271 1.00 0.00 C ATOM 340 CD PRO A 22 6.708 -0.570 -3.086 1.00 0.00 C ATOM 0 HA PRO A 22 3.754 -0.332 -1.552 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.600 -1.116 -4.203 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.939 0.544 -3.754 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.828 -1.535 -4.831 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.927 0.209 -4.966 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.432 -1.383 -3.145 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.275 0.361 -3.067 1.00 0.00 H new ATOM 348 N CYS A 23 2.769 -2.680 -2.048 1.00 0.00 N ATOM 349 CA CYS A 23 2.342 -4.098 -1.873 1.00 0.00 C ATOM 350 C CYS A 23 2.723 -4.907 -3.115 1.00 0.00 C ATOM 351 O CYS A 23 3.023 -4.359 -4.157 1.00 0.00 O ATOM 352 CB CYS A 23 0.826 -4.156 -1.670 1.00 0.00 C ATOM 353 SG CYS A 23 0.368 -3.150 -0.238 1.00 0.00 S ATOM 0 H CYS A 23 2.011 -2.011 -2.183 1.00 0.00 H new ATOM 0 HA CYS A 23 2.841 -4.519 -1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.315 -3.792 -2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.508 -5.188 -1.519 1.00 0.00 H new ATOM 358 N CYS A 24 2.708 -6.209 -3.010 1.00 0.00 N ATOM 359 CA CYS A 24 3.069 -7.054 -4.182 1.00 0.00 C ATOM 360 C CYS A 24 2.062 -6.821 -5.311 1.00 0.00 C ATOM 361 O CYS A 24 1.013 -6.243 -5.111 1.00 0.00 O ATOM 362 CB CYS A 24 3.042 -8.527 -3.771 1.00 0.00 C ATOM 363 SG CYS A 24 4.704 -9.051 -3.286 1.00 0.00 S ATOM 0 H CYS A 24 2.461 -6.722 -2.164 1.00 0.00 H new ATOM 0 HA CYS A 24 4.068 -6.789 -4.528 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.348 -8.671 -2.943 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.683 -9.139 -4.598 1.00 0.00 H new ATOM 368 N ARG A 25 2.375 -7.270 -6.497 1.00 0.00 N ATOM 369 CA ARG A 25 1.437 -7.077 -7.638 1.00 0.00 C ATOM 370 C ARG A 25 0.077 -7.686 -7.288 1.00 0.00 C ATOM 371 O ARG A 25 -0.008 -8.671 -6.578 1.00 0.00 O ATOM 372 CB ARG A 25 1.999 -7.766 -8.881 1.00 0.00 C ATOM 373 CG ARG A 25 1.127 -7.436 -10.094 1.00 0.00 C ATOM 374 CD ARG A 25 1.670 -8.160 -11.326 1.00 0.00 C ATOM 375 NE ARG A 25 2.979 -7.566 -11.716 1.00 0.00 N ATOM 376 CZ ARG A 25 3.688 -8.112 -12.664 1.00 0.00 C ATOM 377 NH1 ARG A 25 4.045 -9.364 -12.573 1.00 0.00 N ATOM 378 NH2 ARG A 25 4.041 -7.407 -13.704 1.00 0.00 N ATOM 0 H ARG A 25 3.239 -7.762 -6.724 1.00 0.00 H new ATOM 0 HA ARG A 25 1.318 -6.012 -7.835 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.023 -7.438 -9.058 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.031 -8.845 -8.727 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.096 -7.738 -9.907 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.118 -6.360 -10.266 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.790 -9.222 -11.113 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.962 -8.078 -12.150 1.00 0.00 H new ATOM 0 HE ARG A 25 3.321 -6.731 -11.241 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.769 -9.915 -11.760 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.600 -9.791 -13.315 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.762 -6.428 -13.775 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.596 -7.835 -14.446 1.00 0.00 H new ATOM 392 N GLY A 26 -0.986 -7.112 -7.778 1.00 0.00 N ATOM 393 CA GLY A 26 -2.337 -7.660 -7.469 1.00 0.00 C ATOM 394 C GLY A 26 -2.924 -6.921 -6.264 1.00 0.00 C ATOM 395 O GLY A 26 -4.124 -6.824 -6.108 1.00 0.00 O ATOM 0 H GLY A 26 -0.978 -6.288 -8.379 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.993 -7.548 -8.332 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.269 -8.727 -7.257 1.00 0.00 H new ATOM 399 N LEU A 27 -2.085 -6.395 -5.413 1.00 0.00 N ATOM 400 CA LEU A 27 -2.592 -5.661 -4.221 1.00 0.00 C ATOM 401 C LEU A 27 -2.582 -4.157 -4.506 1.00 0.00 C ATOM 402 O LEU A 27 -1.634 -3.627 -5.050 1.00 0.00 O ATOM 403 CB LEU A 27 -1.691 -5.953 -3.019 1.00 0.00 C ATOM 404 CG LEU A 27 -1.891 -7.403 -2.569 1.00 0.00 C ATOM 405 CD1 LEU A 27 -0.600 -8.190 -2.798 1.00 0.00 C ATOM 406 CD2 LEU A 27 -2.247 -7.430 -1.081 1.00 0.00 C ATOM 0 H LEU A 27 -1.069 -6.443 -5.493 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.609 -5.986 -4.002 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.647 -5.784 -3.284 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.926 -5.272 -2.201 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.699 -7.854 -3.145 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.742 -9.222 -2.478 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.345 -8.170 -3.858 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.208 -7.739 -2.222 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.390 -8.462 -0.760 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.439 -6.979 -0.505 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.167 -6.868 -0.917 1.00 0.00 H new ATOM 418 N THR A 28 -3.628 -3.465 -4.145 1.00 0.00 N ATOM 419 CA THR A 28 -3.673 -1.999 -4.398 1.00 0.00 C ATOM 420 C THR A 28 -3.697 -1.251 -3.062 1.00 0.00 C ATOM 421 O THR A 28 -4.147 -1.766 -2.059 1.00 0.00 O ATOM 422 CB THR A 28 -4.932 -1.658 -5.199 1.00 0.00 C ATOM 423 OG1 THR A 28 -5.831 -2.756 -5.153 1.00 0.00 O ATOM 424 CG2 THR A 28 -4.549 -1.367 -6.651 1.00 0.00 C ATOM 0 H THR A 28 -4.452 -3.852 -3.686 1.00 0.00 H new ATOM 0 HA THR A 28 -2.791 -1.700 -4.965 1.00 0.00 H new ATOM 0 HB THR A 28 -5.412 -0.779 -4.770 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.639 -2.539 -5.664 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.445 -1.124 -7.222 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.859 -0.524 -6.683 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.070 -2.245 -7.084 1.00 0.00 H new ATOM 432 N CYS A 29 -3.209 -0.040 -3.043 1.00 0.00 N ATOM 433 CA CYS A 29 -3.198 0.740 -1.773 1.00 0.00 C ATOM 434 C CYS A 29 -4.375 1.719 -1.759 1.00 0.00 C ATOM 435 O CYS A 29 -4.438 2.639 -2.549 1.00 0.00 O ATOM 436 CB CYS A 29 -1.888 1.521 -1.669 1.00 0.00 C ATOM 437 SG CYS A 29 -0.490 0.387 -1.851 1.00 0.00 S ATOM 0 H CYS A 29 -2.818 0.442 -3.852 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.286 0.057 -0.928 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.849 2.290 -2.441 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.832 2.032 -0.708 1.00 0.00 H new ATOM 442 N ARG A 30 -5.305 1.531 -0.863 1.00 0.00 N ATOM 443 CA ARG A 30 -6.472 2.455 -0.797 1.00 0.00 C ATOM 444 C ARG A 30 -6.275 3.437 0.359 1.00 0.00 C ATOM 445 O ARG A 30 -5.610 3.141 1.331 1.00 0.00 O ATOM 446 CB ARG A 30 -7.753 1.648 -0.569 1.00 0.00 C ATOM 447 CG ARG A 30 -8.969 2.534 -0.845 1.00 0.00 C ATOM 448 CD ARG A 30 -9.300 2.495 -2.337 1.00 0.00 C ATOM 449 NE ARG A 30 -10.580 3.219 -2.582 1.00 0.00 N ATOM 450 CZ ARG A 30 -11.433 2.756 -3.452 1.00 0.00 C ATOM 451 NH1 ARG A 30 -12.039 1.619 -3.231 1.00 0.00 N ATOM 452 NH2 ARG A 30 -11.685 3.427 -4.543 1.00 0.00 N ATOM 0 H ARG A 30 -5.307 0.778 -0.175 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.554 3.005 -1.734 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.768 0.777 -1.224 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.785 1.277 0.456 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.823 2.189 -0.263 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.764 3.558 -0.534 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.495 2.954 -2.911 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.384 1.462 -2.675 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.788 4.076 -2.069 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.844 1.095 -2.378 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.707 1.256 -3.911 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.214 4.315 -4.716 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.353 3.063 -5.223 1.00 0.00 H new ATOM 466 N SER A 31 -6.848 4.608 0.265 1.00 0.00 N ATOM 467 CA SER A 31 -6.690 5.606 1.359 1.00 0.00 C ATOM 468 C SER A 31 -7.904 5.540 2.289 1.00 0.00 C ATOM 469 O SER A 31 -8.901 4.915 1.982 1.00 0.00 O ATOM 470 CB SER A 31 -6.583 7.009 0.759 1.00 0.00 C ATOM 471 OG SER A 31 -6.659 6.919 -0.657 1.00 0.00 O ATOM 0 H SER A 31 -7.418 4.915 -0.523 1.00 0.00 H new ATOM 0 HA SER A 31 -5.786 5.384 1.925 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.385 7.642 1.139 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.643 7.474 1.056 1.00 0.00 H new ATOM 0 HG SER A 31 -6.593 7.816 -1.046 1.00 0.00 H new ATOM 477 N TYR A 32 -7.832 6.181 3.424 1.00 0.00 N ATOM 478 CA TYR A 32 -8.981 6.152 4.371 1.00 0.00 C ATOM 479 C TYR A 32 -10.200 6.803 3.716 1.00 0.00 C ATOM 480 O TYR A 32 -11.199 6.156 3.464 1.00 0.00 O ATOM 481 CB TYR A 32 -8.620 6.918 5.645 1.00 0.00 C ATOM 482 CG TYR A 32 -7.652 6.107 6.474 1.00 0.00 C ATOM 483 CD1 TYR A 32 -7.844 4.727 6.632 1.00 0.00 C ATOM 484 CD2 TYR A 32 -6.560 6.733 7.084 1.00 0.00 C ATOM 485 CE1 TYR A 32 -6.946 3.979 7.400 1.00 0.00 C ATOM 486 CE2 TYR A 32 -5.659 5.984 7.853 1.00 0.00 C ATOM 487 CZ TYR A 32 -5.853 4.608 8.010 1.00 0.00 C ATOM 488 OH TYR A 32 -4.966 3.869 8.769 1.00 0.00 O ATOM 0 H TYR A 32 -7.026 6.723 3.736 1.00 0.00 H new ATOM 0 HA TYR A 32 -9.211 5.117 4.624 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -8.176 7.880 5.388 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -9.521 7.127 6.222 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -8.686 4.242 6.160 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.411 7.796 6.962 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.095 2.916 7.523 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.816 6.469 8.324 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.265 4.458 9.119 1.00 0.00 H new ATOM 498 N PHE A 33 -10.130 8.076 3.435 1.00 0.00 N ATOM 499 CA PHE A 33 -11.288 8.762 2.795 1.00 0.00 C ATOM 500 C PHE A 33 -11.103 10.282 2.865 1.00 0.00 C ATOM 501 O PHE A 33 -11.204 10.957 1.858 1.00 0.00 O ATOM 502 CB PHE A 33 -12.581 8.379 3.522 1.00 0.00 C ATOM 503 CG PHE A 33 -13.540 7.749 2.540 1.00 0.00 C ATOM 504 CD1 PHE A 33 -14.000 8.489 1.443 1.00 0.00 C ATOM 505 CD2 PHE A 33 -13.969 6.431 2.725 1.00 0.00 C ATOM 506 CE1 PHE A 33 -14.890 7.907 0.532 1.00 0.00 C ATOM 507 CE2 PHE A 33 -14.859 5.849 1.814 1.00 0.00 C ATOM 508 CZ PHE A 33 -15.319 6.589 0.716 1.00 0.00 C ATOM 0 H PHE A 33 -9.322 8.670 3.621 1.00 0.00 H new ATOM 0 HA PHE A 33 -11.347 8.453 1.751 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -12.363 7.683 4.332 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -13.033 9.262 3.973 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -13.669 9.507 1.300 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -13.614 5.862 3.571 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -15.245 8.477 -0.314 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -15.191 4.831 1.957 1.00 0.00 H new ATOM 0 HZ PHE A 33 -16.005 6.141 0.012 1.00 0.00 H new ATOM 518 N PRO A 34 -10.849 10.779 4.051 1.00 0.00 N ATOM 519 CA PRO A 34 -10.654 12.224 4.285 1.00 0.00 C ATOM 520 C PRO A 34 -9.240 12.664 3.885 1.00 0.00 C ATOM 521 O PRO A 34 -8.486 13.156 4.702 1.00 0.00 O ATOM 522 CB PRO A 34 -10.857 12.371 5.795 1.00 0.00 C ATOM 523 CG PRO A 34 -10.592 10.977 6.411 1.00 0.00 C ATOM 524 CD PRO A 34 -10.740 9.952 5.272 1.00 0.00 C ATOM 0 HA PRO A 34 -11.334 12.841 3.698 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -10.174 13.114 6.208 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -11.869 12.708 6.019 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -9.594 10.930 6.846 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -11.300 10.768 7.213 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -9.881 9.283 5.224 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -11.623 9.328 5.410 1.00 0.00 H new ATOM 532 N GLY A 35 -8.880 12.502 2.637 1.00 0.00 N ATOM 533 CA GLY A 35 -7.521 12.919 2.183 1.00 0.00 C ATOM 534 C GLY A 35 -6.483 12.559 3.248 1.00 0.00 C ATOM 535 O GLY A 35 -5.594 13.334 3.549 1.00 0.00 O ATOM 0 H GLY A 35 -9.472 12.097 1.911 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.275 12.427 1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.504 13.992 1.995 1.00 0.00 H new ATOM 539 N SER A 36 -6.586 11.393 3.818 1.00 0.00 N ATOM 540 CA SER A 36 -5.604 10.988 4.861 1.00 0.00 C ATOM 541 C SER A 36 -4.282 10.602 4.199 1.00 0.00 C ATOM 542 O SER A 36 -3.301 10.329 4.862 1.00 0.00 O ATOM 543 CB SER A 36 -6.151 9.791 5.641 1.00 0.00 C ATOM 544 OG SER A 36 -6.078 8.628 4.826 1.00 0.00 O ATOM 0 H SER A 36 -7.307 10.703 3.608 1.00 0.00 H new ATOM 0 HA SER A 36 -5.438 11.822 5.543 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.577 9.645 6.556 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.183 9.977 5.939 1.00 0.00 H new ATOM 0 HG SER A 36 -5.821 7.859 5.376 1.00 0.00 H new ATOM 550 N THR A 37 -4.246 10.572 2.894 1.00 0.00 N ATOM 551 CA THR A 37 -2.983 10.198 2.198 1.00 0.00 C ATOM 552 C THR A 37 -2.422 8.921 2.829 1.00 0.00 C ATOM 553 O THR A 37 -1.239 8.645 2.755 1.00 0.00 O ATOM 554 CB THR A 37 -1.964 11.330 2.342 1.00 0.00 C ATOM 555 OG1 THR A 37 -2.481 12.509 1.742 1.00 0.00 O ATOM 556 CG2 THR A 37 -0.656 10.937 1.654 1.00 0.00 C ATOM 0 H THR A 37 -5.033 10.789 2.283 1.00 0.00 H new ATOM 0 HA THR A 37 -3.184 10.028 1.140 1.00 0.00 H new ATOM 0 HB THR A 37 -1.773 11.513 3.399 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.830 13.236 1.835 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.067 11.746 1.759 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.259 10.033 2.116 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.843 10.752 0.596 1.00 0.00 H new ATOM 564 N TYR A 38 -3.265 8.142 3.451 1.00 0.00 N ATOM 565 CA TYR A 38 -2.792 6.884 4.094 1.00 0.00 C ATOM 566 C TYR A 38 -3.987 5.951 4.301 1.00 0.00 C ATOM 567 O TYR A 38 -5.055 6.376 4.690 1.00 0.00 O ATOM 568 CB TYR A 38 -2.155 7.207 5.447 1.00 0.00 C ATOM 569 CG TYR A 38 -0.664 7.372 5.278 1.00 0.00 C ATOM 570 CD1 TYR A 38 0.173 6.253 5.333 1.00 0.00 C ATOM 571 CD2 TYR A 38 -0.120 8.645 5.070 1.00 0.00 C ATOM 572 CE1 TYR A 38 1.556 6.404 5.177 1.00 0.00 C ATOM 573 CE2 TYR A 38 1.263 8.798 4.913 1.00 0.00 C ATOM 574 CZ TYR A 38 2.101 7.677 4.967 1.00 0.00 C ATOM 575 OH TYR A 38 3.464 7.827 4.814 1.00 0.00 O ATOM 0 H TYR A 38 -4.265 8.324 3.541 1.00 0.00 H new ATOM 0 HA TYR A 38 -2.052 6.400 3.456 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -2.588 8.120 5.856 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.364 6.409 6.159 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -0.248 5.272 5.496 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -0.767 9.509 5.031 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.202 5.540 5.219 1.00 0.00 H new ATOM 0 HE2 TYR A 38 1.683 9.780 4.750 1.00 0.00 H new ATOM 0 HH TYR A 38 3.675 8.774 4.676 1.00 0.00 H new ATOM 585 N GLY A 39 -3.819 4.683 4.044 1.00 0.00 N ATOM 586 CA GLY A 39 -4.952 3.736 4.230 1.00 0.00 C ATOM 587 C GLY A 39 -4.416 2.324 4.466 1.00 0.00 C ATOM 588 O GLY A 39 -3.442 2.126 5.166 1.00 0.00 O ATOM 0 H GLY A 39 -2.949 4.264 3.715 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.563 4.049 5.077 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.596 3.748 3.350 1.00 0.00 H new ATOM 592 N ARG A 40 -5.047 1.339 3.890 1.00 0.00 N ATOM 593 CA ARG A 40 -4.579 -0.061 4.081 1.00 0.00 C ATOM 594 C ARG A 40 -4.249 -0.680 2.721 1.00 0.00 C ATOM 595 O ARG A 40 -4.203 -0.004 1.714 1.00 0.00 O ATOM 596 CB ARG A 40 -5.681 -0.878 4.759 1.00 0.00 C ATOM 597 CG ARG A 40 -5.934 -0.328 6.163 1.00 0.00 C ATOM 598 CD ARG A 40 -7.357 -0.680 6.599 1.00 0.00 C ATOM 599 NE ARG A 40 -7.568 -2.150 6.471 1.00 0.00 N ATOM 600 CZ ARG A 40 -7.922 -2.852 7.512 1.00 0.00 C ATOM 601 NH1 ARG A 40 -7.204 -2.809 8.601 1.00 0.00 N ATOM 602 NH2 ARG A 40 -8.993 -3.595 7.464 1.00 0.00 N ATOM 0 H ARG A 40 -5.868 1.444 3.294 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.686 -0.063 4.707 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.597 -0.833 4.169 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.389 -1.927 4.815 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.213 -0.747 6.865 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.796 0.753 6.172 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.520 -0.367 7.630 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.080 -0.143 5.985 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.436 -2.607 5.569 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.367 -2.227 8.637 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.480 -3.357 9.416 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -9.554 -3.627 6.613 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.270 -4.144 8.278 1.00 0.00 H new ATOM 616 N CYS A 41 -4.021 -1.964 2.686 1.00 0.00 N ATOM 617 CA CYS A 41 -3.694 -2.630 1.395 1.00 0.00 C ATOM 618 C CYS A 41 -4.503 -3.923 1.271 1.00 0.00 C ATOM 619 O CYS A 41 -4.463 -4.776 2.137 1.00 0.00 O ATOM 620 CB CYS A 41 -2.200 -2.954 1.351 1.00 0.00 C ATOM 621 SG CYS A 41 -1.640 -2.986 -0.371 1.00 0.00 S ATOM 0 H CYS A 41 -4.047 -2.581 3.498 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.944 -1.965 0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.638 -2.208 1.913 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.012 -3.918 1.824 1.00 0.00 H new ATOM 626 N GLN A 42 -5.233 -4.080 0.200 1.00 0.00 N ATOM 627 CA GLN A 42 -6.041 -5.317 0.021 1.00 0.00 C ATOM 628 C GLN A 42 -5.607 -6.029 -1.262 1.00 0.00 C ATOM 629 O GLN A 42 -4.772 -5.544 -2.000 1.00 0.00 O ATOM 630 CB GLN A 42 -7.525 -4.951 -0.076 1.00 0.00 C ATOM 631 CG GLN A 42 -8.249 -5.410 1.193 1.00 0.00 C ATOM 632 CD GLN A 42 -9.599 -4.700 1.297 1.00 0.00 C ATOM 633 OE1 GLN A 42 -10.311 -4.577 0.319 1.00 0.00 O ATOM 634 NE2 GLN A 42 -9.988 -4.226 2.450 1.00 0.00 N ATOM 0 H GLN A 42 -5.304 -3.403 -0.559 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.886 -5.977 0.874 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.637 -3.874 -0.202 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.970 -5.423 -0.952 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -8.395 -6.490 1.170 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.642 -5.189 2.071 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -9.392 -4.329 3.271 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -10.888 -3.753 2.530 1.00 0.00 H new ATOM 643 N ARG A 43 -6.167 -7.175 -1.534 1.00 0.00 N ATOM 644 CA ARG A 43 -5.785 -7.919 -2.768 1.00 0.00 C ATOM 645 C ARG A 43 -6.846 -7.692 -3.848 1.00 0.00 C ATOM 646 O ARG A 43 -7.502 -8.614 -4.291 1.00 0.00 O ATOM 647 CB ARG A 43 -5.687 -9.414 -2.455 1.00 0.00 C ATOM 648 CG ARG A 43 -4.836 -10.106 -3.522 1.00 0.00 C ATOM 649 CD ARG A 43 -4.813 -11.613 -3.259 1.00 0.00 C ATOM 650 NE ARG A 43 -3.858 -12.265 -4.200 1.00 0.00 N ATOM 651 CZ ARG A 43 -2.687 -12.655 -3.772 1.00 0.00 C ATOM 652 NH1 ARG A 43 -2.587 -13.715 -3.019 1.00 0.00 N ATOM 653 NH2 ARG A 43 -1.618 -11.984 -4.102 1.00 0.00 N ATOM 0 H ARG A 43 -6.873 -7.629 -0.955 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.820 -7.560 -3.124 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.244 -9.562 -1.470 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -6.683 -9.856 -2.426 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.243 -9.905 -4.513 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.821 -9.708 -3.507 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.516 -11.809 -2.229 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.811 -12.031 -3.389 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.118 -12.406 -5.176 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.423 -14.240 -2.764 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.672 -14.019 -2.685 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.697 -11.157 -4.693 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -0.703 -12.287 -3.769 1.00 0.00 H new ATOM 667 N TYR A 44 -7.016 -6.470 -4.274 1.00 0.00 N ATOM 668 CA TYR A 44 -8.034 -6.183 -5.325 1.00 0.00 C ATOM 669 C TYR A 44 -7.338 -5.644 -6.576 1.00 0.00 C ATOM 670 O TYR A 44 -7.761 -4.608 -7.064 1.00 0.00 O ATOM 671 CB TYR A 44 -9.025 -5.142 -4.802 1.00 0.00 C ATOM 672 CG TYR A 44 -10.264 -5.837 -4.290 1.00 0.00 C ATOM 673 CD1 TYR A 44 -10.211 -6.589 -3.112 1.00 0.00 C ATOM 674 CD2 TYR A 44 -11.470 -5.725 -4.996 1.00 0.00 C ATOM 675 CE1 TYR A 44 -11.361 -7.233 -2.640 1.00 0.00 C ATOM 676 CE2 TYR A 44 -12.619 -6.367 -4.521 1.00 0.00 C ATOM 677 CZ TYR A 44 -12.566 -7.122 -3.344 1.00 0.00 C ATOM 678 OH TYR A 44 -13.699 -7.753 -2.877 1.00 0.00 O ATOM 679 OXT TYR A 44 -6.393 -6.272 -7.023 1.00 0.00 O ATOM 0 H TYR A 44 -6.495 -5.659 -3.940 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.568 -7.100 -5.575 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -8.567 -4.558 -4.004 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -9.289 -4.444 -5.597 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -9.283 -6.673 -2.566 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -11.512 -5.144 -5.905 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -11.319 -7.816 -1.732 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -13.549 -6.280 -5.064 1.00 0.00 H new ATOM 0 HH TYR A 44 -14.447 -7.572 -3.483 1.00 0.00 H new TER 689 TYR A 44