USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 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 Set 1.1: A 15 SER OG : rot 159:sc= -1.09 USER MOD Set 1.2: A 20 THR OG1 : rot 180:sc= 0.00256 USER MOD Set 2.1: A 10 ASN : amide:sc= -0.774 K(o=-0.77,f=-4!) USER MOD Set 2.2: A 38 TYR OH : rot 130:sc= 0 USER MOD Single : A 1 TYR N :NH3+ 152:sc= 0.0113 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 GLN : amide:sc= -2.11 K(o=-2.1,f=-4.1!) USER MOD Single : A 16 TYR OH : rot 30:sc= 0 USER MOD Single : A 28 THR OG1 : rot -112:sc= 0.115 USER MOD Single : A 31 SER OG : rot -43:sc= -0.741! USER MOD Single : A 32 TYR OH : rot 128:sc= 0.309 USER MOD Single : A 36 SER OG : rot 180:sc= -0.64 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0311 USER MOD Single : A 42 GLN : amide:sc= -0.22 X(o=-0.22,f=0) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 15.430 -11.200 -0.401 1.00 0.00 N ATOM 2 CA TYR A 1 15.636 -9.820 -0.928 1.00 0.00 C ATOM 3 C TYR A 1 14.512 -9.474 -1.905 1.00 0.00 C ATOM 4 O TYR A 1 13.738 -10.324 -2.304 1.00 0.00 O ATOM 5 CB TYR A 1 16.981 -9.746 -1.650 1.00 0.00 C ATOM 6 CG TYR A 1 17.783 -8.591 -1.102 1.00 0.00 C ATOM 7 CD1 TYR A 1 18.092 -8.538 0.263 1.00 0.00 C ATOM 8 CD2 TYR A 1 18.215 -7.571 -1.957 1.00 0.00 C ATOM 9 CE1 TYR A 1 18.835 -7.465 0.773 1.00 0.00 C ATOM 10 CE2 TYR A 1 18.958 -6.499 -1.450 1.00 0.00 C ATOM 11 CZ TYR A 1 19.268 -6.446 -0.086 1.00 0.00 C ATOM 12 OH TYR A 1 19.999 -5.389 0.416 1.00 0.00 O ATOM 0 H1 TYR A 1 16.349 -11.615 -0.147 1.00 0.00 H new ATOM 0 H2 TYR A 1 14.822 -11.163 0.442 1.00 0.00 H new ATOM 0 H3 TYR A 1 14.975 -11.786 -1.130 1.00 0.00 H new ATOM 0 HA TYR A 1 15.629 -9.110 -0.101 1.00 0.00 H new ATOM 0 HB2 TYR A 1 17.529 -10.679 -1.517 1.00 0.00 H new ATOM 0 HB3 TYR A 1 16.824 -9.618 -2.721 1.00 0.00 H new ATOM 0 HD1 TYR A 1 17.757 -9.325 0.923 1.00 0.00 H new ATOM 0 HD2 TYR A 1 17.975 -7.611 -3.009 1.00 0.00 H new ATOM 0 HE1 TYR A 1 19.073 -7.423 1.826 1.00 0.00 H new ATOM 0 HE2 TYR A 1 19.292 -5.713 -2.111 1.00 0.00 H new ATOM 0 HH TYR A 1 20.221 -4.771 -0.311 1.00 0.00 H new ATOM 24 N SER A 2 14.411 -8.230 -2.294 1.00 0.00 N ATOM 25 CA SER A 2 13.335 -7.832 -3.245 1.00 0.00 C ATOM 26 C SER A 2 12.004 -8.426 -2.784 1.00 0.00 C ATOM 27 O SER A 2 11.454 -9.305 -3.415 1.00 0.00 O ATOM 28 CB SER A 2 13.670 -8.354 -4.644 1.00 0.00 C ATOM 29 OG SER A 2 12.856 -7.688 -5.600 1.00 0.00 O ATOM 0 H SER A 2 15.027 -7.474 -1.994 1.00 0.00 H new ATOM 0 HA SER A 2 13.258 -6.745 -3.273 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.724 -8.185 -4.865 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.503 -9.430 -4.693 1.00 0.00 H new ATOM 0 HG SER A 2 13.069 -8.019 -6.498 1.00 0.00 H new ATOM 35 N ARG A 3 11.482 -7.954 -1.684 1.00 0.00 N ATOM 36 CA ARG A 3 10.188 -8.497 -1.182 1.00 0.00 C ATOM 37 C ARG A 3 9.110 -7.412 -1.261 1.00 0.00 C ATOM 38 O ARG A 3 9.387 -6.268 -1.564 1.00 0.00 O ATOM 39 CB ARG A 3 10.353 -8.939 0.273 1.00 0.00 C ATOM 40 CG ARG A 3 10.992 -7.807 1.080 1.00 0.00 C ATOM 41 CD ARG A 3 12.478 -8.105 1.290 1.00 0.00 C ATOM 42 NE ARG A 3 12.663 -8.829 2.579 1.00 0.00 N ATOM 43 CZ ARG A 3 12.636 -8.172 3.704 1.00 0.00 C ATOM 44 NH1 ARG A 3 13.698 -7.533 4.111 1.00 0.00 N ATOM 45 NH2 ARG A 3 11.547 -8.155 4.425 1.00 0.00 N ATOM 0 H ARG A 3 11.895 -7.217 -1.112 1.00 0.00 H new ATOM 0 HA ARG A 3 9.892 -9.349 -1.794 1.00 0.00 H new ATOM 0 HB2 ARG A 3 9.383 -9.200 0.697 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.975 -9.833 0.325 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.871 -6.859 0.556 1.00 0.00 H new ATOM 0 HG3 ARG A 3 10.491 -7.705 2.043 1.00 0.00 H new ATOM 0 HD2 ARG A 3 12.859 -8.707 0.465 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.048 -7.176 1.297 1.00 0.00 H new ATOM 0 HE ARG A 3 12.811 -9.838 2.581 1.00 0.00 H new ATOM 0 HH11 ARG A 3 14.549 -7.548 3.549 1.00 0.00 H new ATOM 0 HH12 ARG A 3 13.677 -7.019 4.992 1.00 0.00 H new ATOM 0 HH21 ARG A 3 10.717 -8.656 4.108 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.526 -7.641 5.306 1.00 0.00 H new ATOM 59 N CYS A 4 7.884 -7.765 -0.987 1.00 0.00 N ATOM 60 CA CYS A 4 6.787 -6.758 -1.042 1.00 0.00 C ATOM 61 C CYS A 4 6.148 -6.635 0.342 1.00 0.00 C ATOM 62 O CYS A 4 6.456 -7.386 1.247 1.00 0.00 O ATOM 63 CB CYS A 4 5.732 -7.209 -2.052 1.00 0.00 C ATOM 64 SG CYS A 4 6.520 -7.551 -3.645 1.00 0.00 S ATOM 0 H CYS A 4 7.595 -8.708 -0.727 1.00 0.00 H new ATOM 0 HA CYS A 4 7.190 -5.792 -1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.224 -8.102 -1.688 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.973 -6.436 -2.169 1.00 0.00 H new ATOM 69 N GLN A 5 5.261 -5.694 0.518 1.00 0.00 N ATOM 70 CA GLN A 5 4.606 -5.530 1.845 1.00 0.00 C ATOM 71 C GLN A 5 3.785 -6.783 2.163 1.00 0.00 C ATOM 72 O GLN A 5 3.899 -7.794 1.500 1.00 0.00 O ATOM 73 CB GLN A 5 3.682 -4.310 1.816 1.00 0.00 C ATOM 74 CG GLN A 5 4.522 -3.033 1.918 1.00 0.00 C ATOM 75 CD GLN A 5 4.386 -2.442 3.322 1.00 0.00 C ATOM 76 OE1 GLN A 5 5.243 -2.638 4.162 1.00 0.00 O ATOM 77 NE2 GLN A 5 3.341 -1.721 3.616 1.00 0.00 N ATOM 0 H GLN A 5 4.962 -5.033 -0.199 1.00 0.00 H new ATOM 0 HA GLN A 5 5.369 -5.387 2.611 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.100 -4.303 0.895 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.972 -4.358 2.641 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.568 -3.255 1.705 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.193 -2.308 1.174 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.621 -1.556 2.912 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.243 -1.322 4.550 1.00 0.00 H new ATOM 86 N LEU A 6 2.959 -6.726 3.171 1.00 0.00 N ATOM 87 CA LEU A 6 2.135 -7.915 3.525 1.00 0.00 C ATOM 88 C LEU A 6 0.662 -7.620 3.236 1.00 0.00 C ATOM 89 O LEU A 6 0.311 -6.548 2.786 1.00 0.00 O ATOM 90 CB LEU A 6 2.312 -8.236 5.009 1.00 0.00 C ATOM 91 CG LEU A 6 3.255 -9.430 5.165 1.00 0.00 C ATOM 92 CD1 LEU A 6 4.430 -9.041 6.062 1.00 0.00 C ATOM 93 CD2 LEU A 6 2.498 -10.597 5.798 1.00 0.00 C ATOM 0 H LEU A 6 2.819 -5.908 3.764 1.00 0.00 H new ATOM 0 HA LEU A 6 2.456 -8.770 2.930 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.715 -7.370 5.534 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.346 -8.461 5.461 1.00 0.00 H new ATOM 0 HG LEU A 6 3.629 -9.726 4.185 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.101 -9.893 6.172 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.971 -8.209 5.612 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.057 -8.744 7.042 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.169 -11.448 5.910 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.124 -10.299 6.777 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.660 -10.877 5.159 1.00 0.00 H new ATOM 105 N GLN A 7 -0.202 -8.565 3.489 1.00 0.00 N ATOM 106 CA GLN A 7 -1.650 -8.339 3.228 1.00 0.00 C ATOM 107 C GLN A 7 -2.304 -7.723 4.467 1.00 0.00 C ATOM 108 O GLN A 7 -1.882 -7.951 5.583 1.00 0.00 O ATOM 109 CB GLN A 7 -2.323 -9.676 2.909 1.00 0.00 C ATOM 110 CG GLN A 7 -3.672 -9.421 2.236 1.00 0.00 C ATOM 111 CD GLN A 7 -4.762 -9.301 3.303 1.00 0.00 C ATOM 112 OE1 GLN A 7 -5.483 -8.324 3.344 1.00 0.00 O ATOM 113 NE2 GLN A 7 -4.915 -10.262 4.173 1.00 0.00 N ATOM 0 H GLN A 7 0.033 -9.483 3.865 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.765 -7.661 2.383 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.685 -10.269 2.254 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.464 -10.251 3.824 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.627 -8.508 1.643 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.908 -10.235 1.551 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.310 -11.082 4.139 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.640 -10.193 4.887 1.00 0.00 H new ATOM 122 N GLY A 8 -3.331 -6.938 4.279 1.00 0.00 N ATOM 123 CA GLY A 8 -4.009 -6.307 5.447 1.00 0.00 C ATOM 124 C GLY A 8 -3.050 -5.329 6.124 1.00 0.00 C ATOM 125 O GLY A 8 -3.059 -5.169 7.329 1.00 0.00 O ATOM 0 H GLY A 8 -3.729 -6.707 3.369 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.908 -5.784 5.121 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.325 -7.073 6.155 1.00 0.00 H new ATOM 129 N PHE A 9 -2.221 -4.673 5.360 1.00 0.00 N ATOM 130 CA PHE A 9 -1.259 -3.704 5.957 1.00 0.00 C ATOM 131 C PHE A 9 -1.696 -2.277 5.617 1.00 0.00 C ATOM 132 O PHE A 9 -2.798 -2.048 5.160 1.00 0.00 O ATOM 133 CB PHE A 9 0.138 -3.955 5.386 1.00 0.00 C ATOM 134 CG PHE A 9 0.975 -4.695 6.400 1.00 0.00 C ATOM 135 CD1 PHE A 9 0.587 -5.970 6.829 1.00 0.00 C ATOM 136 CD2 PHE A 9 2.138 -4.109 6.909 1.00 0.00 C ATOM 137 CE1 PHE A 9 1.363 -6.658 7.770 1.00 0.00 C ATOM 138 CE2 PHE A 9 2.917 -4.798 7.850 1.00 0.00 C ATOM 139 CZ PHE A 9 2.528 -6.072 8.279 1.00 0.00 C ATOM 0 H PHE A 9 -2.168 -4.766 4.346 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.240 -3.832 7.039 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.067 -4.535 4.466 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.613 -3.008 5.130 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.311 -6.423 6.434 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.437 -3.125 6.577 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.063 -7.641 8.103 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.816 -4.346 8.243 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.127 -6.604 9.003 1.00 0.00 H new ATOM 149 N ASN A 10 -0.839 -1.319 5.831 1.00 0.00 N ATOM 150 CA ASN A 10 -1.203 0.092 5.516 1.00 0.00 C ATOM 151 C ASN A 10 -0.523 0.508 4.211 1.00 0.00 C ATOM 152 O ASN A 10 0.299 -0.208 3.672 1.00 0.00 O ATOM 153 CB ASN A 10 -0.734 1.005 6.649 1.00 0.00 C ATOM 154 CG ASN A 10 0.784 0.882 6.810 1.00 0.00 C ATOM 155 OD1 ASN A 10 1.429 0.169 6.067 1.00 0.00 O ATOM 156 ND2 ASN A 10 1.385 1.552 7.754 1.00 0.00 N ATOM 0 H ASN A 10 0.099 -1.451 6.211 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.284 0.176 5.408 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.005 2.039 6.433 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.232 0.733 7.579 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.396 1.477 7.868 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.844 2.151 8.378 1.00 0.00 H new ATOM 163 N CYS A 11 -0.856 1.659 3.696 1.00 0.00 N ATOM 164 CA CYS A 11 -0.226 2.115 2.425 1.00 0.00 C ATOM 165 C CYS A 11 -0.081 3.638 2.444 1.00 0.00 C ATOM 166 O CYS A 11 -0.629 4.315 3.291 1.00 0.00 O ATOM 167 CB CYS A 11 -1.108 1.702 1.245 1.00 0.00 C ATOM 168 SG CYS A 11 -0.061 1.236 -0.155 1.00 0.00 S ATOM 0 H CYS A 11 -1.536 2.303 4.100 1.00 0.00 H new ATOM 0 HA CYS A 11 0.758 1.658 2.323 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.747 0.866 1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.766 2.524 0.963 1.00 0.00 H new ATOM 173 N VAL A 12 0.655 4.182 1.515 1.00 0.00 N ATOM 174 CA VAL A 12 0.837 5.661 1.477 1.00 0.00 C ATOM 175 C VAL A 12 0.354 6.198 0.129 1.00 0.00 C ATOM 176 O VAL A 12 0.934 5.927 -0.903 1.00 0.00 O ATOM 177 CB VAL A 12 2.318 5.998 1.659 1.00 0.00 C ATOM 178 CG1 VAL A 12 2.463 7.476 2.024 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.901 5.136 2.782 1.00 0.00 C ATOM 0 H VAL A 12 1.139 3.666 0.780 1.00 0.00 H new ATOM 0 HA VAL A 12 0.259 6.119 2.280 1.00 0.00 H new ATOM 0 HB VAL A 12 2.854 5.799 0.731 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.518 7.717 2.154 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.046 8.090 1.226 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.928 7.676 2.953 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.956 5.375 2.913 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.365 5.336 3.710 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.797 4.082 2.523 1.00 0.00 H new ATOM 189 N VAL A 13 -0.708 6.958 0.128 1.00 0.00 N ATOM 190 CA VAL A 13 -1.228 7.510 -1.155 1.00 0.00 C ATOM 191 C VAL A 13 -0.531 8.839 -1.460 1.00 0.00 C ATOM 192 O VAL A 13 -0.910 9.554 -2.366 1.00 0.00 O ATOM 193 CB VAL A 13 -2.736 7.738 -1.036 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.447 6.391 -0.890 1.00 0.00 C ATOM 195 CG2 VAL A 13 -3.026 8.602 0.191 1.00 0.00 C ATOM 0 H VAL A 13 -1.237 7.220 0.960 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.030 6.805 -1.962 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.097 8.244 -1.931 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.521 6.554 -0.805 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.241 5.774 -1.765 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.085 5.884 0.004 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.100 8.765 0.276 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.664 8.096 1.086 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.521 9.562 0.087 1.00 0.00 H new ATOM 205 N ARG A 14 0.484 9.173 -0.711 1.00 0.00 N ATOM 206 CA ARG A 14 1.203 10.454 -0.960 1.00 0.00 C ATOM 207 C ARG A 14 2.670 10.163 -1.284 1.00 0.00 C ATOM 208 O ARG A 14 3.428 11.050 -1.626 1.00 0.00 O ATOM 209 CB ARG A 14 1.121 11.335 0.286 1.00 0.00 C ATOM 210 CG ARG A 14 0.993 12.801 -0.130 1.00 0.00 C ATOM 211 CD ARG A 14 1.092 13.695 1.107 1.00 0.00 C ATOM 212 NE ARG A 14 1.454 15.078 0.690 1.00 0.00 N ATOM 213 CZ ARG A 14 1.244 16.080 1.499 1.00 0.00 C ATOM 214 NH1 ARG A 14 1.819 16.105 2.672 1.00 0.00 N ATOM 215 NH2 ARG A 14 0.459 17.057 1.137 1.00 0.00 N ATOM 0 H ARG A 14 0.846 8.615 0.062 1.00 0.00 H new ATOM 0 HA ARG A 14 0.742 10.971 -1.802 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.265 11.043 0.894 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.011 11.197 0.900 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.778 13.058 -0.841 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.041 12.965 -0.634 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.142 13.701 1.642 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.842 13.302 1.794 1.00 0.00 H new ATOM 0 HE ARG A 14 1.866 15.242 -0.228 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.432 15.341 2.956 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.655 16.889 3.304 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.009 17.038 0.222 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.295 17.840 1.769 1.00 0.00 H new ATOM 229 N SER A 15 3.078 8.927 -1.177 1.00 0.00 N ATOM 230 CA SER A 15 4.496 8.583 -1.478 1.00 0.00 C ATOM 231 C SER A 15 4.831 8.997 -2.914 1.00 0.00 C ATOM 232 O SER A 15 4.665 8.232 -3.845 1.00 0.00 O ATOM 233 CB SER A 15 4.696 7.074 -1.325 1.00 0.00 C ATOM 234 OG SER A 15 5.800 6.830 -0.463 1.00 0.00 O ATOM 0 H SER A 15 2.491 8.142 -0.894 1.00 0.00 H new ATOM 0 HA SER A 15 5.152 9.111 -0.786 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.794 6.616 -0.918 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.873 6.619 -2.299 1.00 0.00 H new ATOM 0 HG SER A 15 5.736 5.923 -0.098 1.00 0.00 H new ATOM 240 N TYR A 16 5.303 10.199 -3.102 1.00 0.00 N ATOM 241 CA TYR A 16 5.649 10.659 -4.479 1.00 0.00 C ATOM 242 C TYR A 16 6.927 9.955 -4.942 1.00 0.00 C ATOM 243 O TYR A 16 7.848 9.753 -4.177 1.00 0.00 O ATOM 244 CB TYR A 16 5.873 12.171 -4.472 1.00 0.00 C ATOM 245 CG TYR A 16 4.625 12.865 -3.984 1.00 0.00 C ATOM 246 CD1 TYR A 16 3.375 12.492 -4.489 1.00 0.00 C ATOM 247 CD2 TYR A 16 4.719 13.884 -3.027 1.00 0.00 C ATOM 248 CE1 TYR A 16 2.215 13.135 -4.037 1.00 0.00 C ATOM 249 CE2 TYR A 16 3.562 14.527 -2.574 1.00 0.00 C ATOM 250 CZ TYR A 16 2.310 14.153 -3.078 1.00 0.00 C ATOM 251 OH TYR A 16 1.170 14.788 -2.634 1.00 0.00 O ATOM 0 H TYR A 16 5.464 10.883 -2.363 1.00 0.00 H new ATOM 0 HA TYR A 16 4.832 10.418 -5.160 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.716 12.421 -3.828 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.125 12.516 -5.475 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.304 11.708 -5.228 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.685 14.173 -2.639 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.250 12.847 -4.427 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.634 15.312 -1.836 1.00 0.00 H new ATOM 0 HH TYR A 16 0.413 14.168 -2.676 1.00 0.00 H new ATOM 261 N GLY A 17 6.988 9.580 -6.193 1.00 0.00 N ATOM 262 CA GLY A 17 8.205 8.889 -6.700 1.00 0.00 C ATOM 263 C GLY A 17 8.176 7.419 -6.274 1.00 0.00 C ATOM 264 O GLY A 17 9.143 6.698 -6.421 1.00 0.00 O ATOM 0 H GLY A 17 6.249 9.723 -6.882 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.251 8.962 -7.787 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.100 9.374 -6.310 1.00 0.00 H new ATOM 268 N LEU A 18 7.069 6.973 -5.742 1.00 0.00 N ATOM 269 CA LEU A 18 6.971 5.553 -5.303 1.00 0.00 C ATOM 270 C LEU A 18 8.246 5.147 -4.554 1.00 0.00 C ATOM 271 O LEU A 18 8.932 4.230 -4.957 1.00 0.00 O ATOM 272 CB LEU A 18 6.796 4.654 -6.530 1.00 0.00 C ATOM 273 CG LEU A 18 5.722 5.244 -7.447 1.00 0.00 C ATOM 274 CD1 LEU A 18 5.827 4.607 -8.834 1.00 0.00 C ATOM 275 CD2 LEU A 18 4.338 4.958 -6.860 1.00 0.00 C ATOM 0 H LEU A 18 6.229 7.532 -5.593 1.00 0.00 H new ATOM 0 HA LEU A 18 6.114 5.442 -4.638 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.740 4.567 -7.068 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.512 3.649 -6.220 1.00 0.00 H new ATOM 0 HG LEU A 18 5.868 6.321 -7.530 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.062 5.028 -9.486 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.813 4.809 -9.253 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.681 3.530 -8.752 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.572 5.378 -7.512 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.193 3.881 -6.777 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.261 5.411 -5.872 1.00 0.00 H new ATOM 287 N PRO A 19 8.521 5.843 -3.479 1.00 0.00 N ATOM 288 CA PRO A 19 9.704 5.573 -2.643 1.00 0.00 C ATOM 289 C PRO A 19 9.447 4.364 -1.739 1.00 0.00 C ATOM 290 O PRO A 19 10.309 3.531 -1.538 1.00 0.00 O ATOM 291 CB PRO A 19 9.855 6.849 -1.811 1.00 0.00 C ATOM 292 CG PRO A 19 8.461 7.523 -1.792 1.00 0.00 C ATOM 293 CD PRO A 19 7.681 6.959 -2.995 1.00 0.00 C ATOM 0 HA PRO A 19 10.597 5.340 -3.223 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.188 6.616 -0.800 1.00 0.00 H new ATOM 0 HB3 PRO A 19 10.602 7.512 -2.248 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.940 7.309 -0.858 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.554 8.607 -1.864 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.690 6.613 -2.701 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.539 7.715 -3.767 1.00 0.00 H new ATOM 301 N THR A 20 8.266 4.265 -1.191 1.00 0.00 N ATOM 302 CA THR A 20 7.947 3.114 -0.301 1.00 0.00 C ATOM 303 C THR A 20 7.652 1.877 -1.152 1.00 0.00 C ATOM 304 O THR A 20 7.075 1.967 -2.216 1.00 0.00 O ATOM 305 CB THR A 20 6.719 3.456 0.548 1.00 0.00 C ATOM 306 OG1 THR A 20 7.014 4.570 1.376 1.00 0.00 O ATOM 307 CG2 THR A 20 6.347 2.253 1.418 1.00 0.00 C ATOM 0 H THR A 20 7.507 4.934 -1.322 1.00 0.00 H new ATOM 0 HA THR A 20 8.796 2.910 0.351 1.00 0.00 H new ATOM 0 HB THR A 20 5.881 3.701 -0.105 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.229 4.791 1.919 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.473 2.497 2.022 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.120 1.399 0.780 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.183 2.005 2.073 1.00 0.00 H new ATOM 315 N ILE A 21 8.043 0.719 -0.689 1.00 0.00 N ATOM 316 CA ILE A 21 7.782 -0.522 -1.473 1.00 0.00 C ATOM 317 C ILE A 21 6.272 -0.794 -1.509 1.00 0.00 C ATOM 318 O ILE A 21 5.650 -0.923 -0.474 1.00 0.00 O ATOM 319 CB ILE A 21 8.494 -1.700 -0.807 1.00 0.00 C ATOM 320 CG1 ILE A 21 10.007 -1.483 -0.866 1.00 0.00 C ATOM 321 CG2 ILE A 21 8.138 -2.995 -1.543 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.712 -2.579 -0.064 1.00 0.00 C ATOM 0 H ILE A 21 8.531 0.580 0.196 1.00 0.00 H new ATOM 0 HA ILE A 21 8.154 -0.397 -2.490 1.00 0.00 H new ATOM 0 HB ILE A 21 8.177 -1.773 0.233 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.347 -1.499 -1.901 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.260 -0.503 -0.463 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.646 -3.835 -1.068 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.060 -3.152 -1.502 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.455 -2.921 -2.583 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.790 -2.424 -0.106 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.380 -2.541 0.974 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.468 -3.553 -0.487 1.00 0.00 H new ATOM 334 N PRO A 22 5.725 -0.877 -2.698 1.00 0.00 N ATOM 335 CA PRO A 22 4.288 -1.136 -2.890 1.00 0.00 C ATOM 336 C PRO A 22 3.982 -2.625 -2.702 1.00 0.00 C ATOM 337 O PRO A 22 4.809 -3.474 -2.969 1.00 0.00 O ATOM 338 CB PRO A 22 4.035 -0.708 -4.338 1.00 0.00 C ATOM 339 CG PRO A 22 5.406 -0.773 -5.057 1.00 0.00 C ATOM 340 CD PRO A 22 6.482 -0.720 -3.956 1.00 0.00 C ATOM 0 HA PRO A 22 3.659 -0.604 -2.176 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.313 -1.368 -4.818 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.622 0.300 -4.379 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.494 -1.689 -5.641 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.520 0.060 -5.751 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.217 -1.515 -4.080 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.027 0.224 -3.977 1.00 0.00 H new ATOM 348 N CYS A 23 2.804 -2.949 -2.245 1.00 0.00 N ATOM 349 CA CYS A 23 2.455 -4.383 -2.046 1.00 0.00 C ATOM 350 C CYS A 23 2.846 -5.177 -3.295 1.00 0.00 C ATOM 351 O CYS A 23 3.044 -4.621 -4.357 1.00 0.00 O ATOM 352 CB CYS A 23 0.950 -4.515 -1.804 1.00 0.00 C ATOM 353 SG CYS A 23 0.486 -3.540 -0.350 1.00 0.00 S ATOM 0 H CYS A 23 2.070 -2.284 -2.001 1.00 0.00 H new ATOM 0 HA CYS A 23 2.994 -4.774 -1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.398 -4.169 -2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.685 -5.562 -1.653 1.00 0.00 H new ATOM 358 N CYS A 24 2.963 -6.471 -3.177 1.00 0.00 N ATOM 359 CA CYS A 24 3.345 -7.292 -4.360 1.00 0.00 C ATOM 360 C CYS A 24 2.164 -7.380 -5.330 1.00 0.00 C ATOM 361 O CYS A 24 1.052 -7.015 -5.004 1.00 0.00 O ATOM 362 CB CYS A 24 3.732 -8.699 -3.900 1.00 0.00 C ATOM 363 SG CYS A 24 5.426 -9.060 -4.425 1.00 0.00 S ATOM 0 H CYS A 24 2.811 -6.994 -2.315 1.00 0.00 H new ATOM 0 HA CYS A 24 4.192 -6.826 -4.864 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.652 -8.774 -2.815 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.045 -9.433 -4.321 1.00 0.00 H new ATOM 368 N ARG A 25 2.400 -7.860 -6.520 1.00 0.00 N ATOM 369 CA ARG A 25 1.294 -7.971 -7.513 1.00 0.00 C ATOM 370 C ARG A 25 0.123 -8.737 -6.893 1.00 0.00 C ATOM 371 O ARG A 25 0.311 -9.684 -6.156 1.00 0.00 O ATOM 372 CB ARG A 25 1.795 -8.718 -8.751 1.00 0.00 C ATOM 373 CG ARG A 25 0.619 -9.016 -9.681 1.00 0.00 C ATOM 374 CD ARG A 25 1.146 -9.453 -11.051 1.00 0.00 C ATOM 375 NE ARG A 25 1.318 -8.256 -11.921 1.00 0.00 N ATOM 376 CZ ARG A 25 2.484 -7.677 -12.011 1.00 0.00 C ATOM 377 NH1 ARG A 25 3.435 -8.229 -12.715 1.00 0.00 N ATOM 378 NH2 ARG A 25 2.699 -6.546 -11.397 1.00 0.00 N ATOM 0 H ARG A 25 3.311 -8.180 -6.848 1.00 0.00 H new ATOM 0 HA ARG A 25 0.962 -6.973 -7.799 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.541 -8.119 -9.273 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.282 -9.647 -8.455 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.006 -9.800 -9.254 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.008 -8.130 -9.787 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.097 -9.973 -10.938 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.452 -10.155 -11.513 1.00 0.00 H new ATOM 0 HE ARG A 25 0.524 -7.889 -12.446 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.267 -9.113 -13.195 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.346 -7.776 -12.785 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.956 -6.115 -10.847 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.610 -6.093 -11.467 1.00 0.00 H new ATOM 392 N GLY A 26 -1.082 -8.336 -7.189 1.00 0.00 N ATOM 393 CA GLY A 26 -2.264 -9.044 -6.618 1.00 0.00 C ATOM 394 C GLY A 26 -2.863 -8.209 -5.485 1.00 0.00 C ATOM 395 O GLY A 26 -4.007 -8.383 -5.111 1.00 0.00 O ATOM 0 H GLY A 26 -1.300 -7.550 -7.801 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.011 -9.211 -7.394 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.968 -10.024 -6.244 1.00 0.00 H new ATOM 399 N LEU A 27 -2.100 -7.308 -4.930 1.00 0.00 N ATOM 400 CA LEU A 27 -2.630 -6.465 -3.819 1.00 0.00 C ATOM 401 C LEU A 27 -2.791 -5.021 -4.306 1.00 0.00 C ATOM 402 O LEU A 27 -1.958 -4.500 -5.016 1.00 0.00 O ATOM 403 CB LEU A 27 -1.652 -6.503 -2.643 1.00 0.00 C ATOM 404 CG LEU A 27 -1.435 -7.951 -2.205 1.00 0.00 C ATOM 405 CD1 LEU A 27 0.061 -8.272 -2.221 1.00 0.00 C ATOM 406 CD2 LEU A 27 -1.980 -8.144 -0.788 1.00 0.00 C ATOM 0 H LEU A 27 -1.134 -7.119 -5.197 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.599 -6.849 -3.499 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.702 -6.053 -2.932 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.043 -5.916 -1.812 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.958 -8.618 -2.891 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.215 -9.305 -1.908 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.452 -8.136 -3.230 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.584 -7.604 -1.536 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.825 -9.177 -0.476 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.458 -7.476 -0.103 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.046 -7.917 -0.774 1.00 0.00 H new ATOM 418 N THR A 28 -3.859 -4.373 -3.926 1.00 0.00 N ATOM 419 CA THR A 28 -4.070 -2.965 -4.368 1.00 0.00 C ATOM 420 C THR A 28 -3.915 -2.026 -3.170 1.00 0.00 C ATOM 421 O THR A 28 -3.964 -2.441 -2.030 1.00 0.00 O ATOM 422 CB THR A 28 -5.479 -2.818 -4.950 1.00 0.00 C ATOM 423 OG1 THR A 28 -6.297 -3.881 -4.479 1.00 0.00 O ATOM 424 CG2 THR A 28 -5.410 -2.863 -6.477 1.00 0.00 C ATOM 0 H THR A 28 -4.593 -4.757 -3.330 1.00 0.00 H new ATOM 0 HA THR A 28 -3.333 -2.709 -5.129 1.00 0.00 H new ATOM 0 HB THR A 28 -5.904 -1.865 -4.636 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.528 -4.472 -5.226 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.413 -2.758 -6.890 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.783 -2.048 -6.837 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.985 -3.815 -6.794 1.00 0.00 H new ATOM 432 N CYS A 29 -3.727 -0.755 -3.420 1.00 0.00 N ATOM 433 CA CYS A 29 -3.570 0.211 -2.296 1.00 0.00 C ATOM 434 C CYS A 29 -4.565 1.361 -2.471 1.00 0.00 C ATOM 435 O CYS A 29 -4.468 2.143 -3.396 1.00 0.00 O ATOM 436 CB CYS A 29 -2.143 0.764 -2.297 1.00 0.00 C ATOM 437 SG CYS A 29 -1.132 -0.176 -1.126 1.00 0.00 S ATOM 0 H CYS A 29 -3.676 -0.347 -4.353 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.763 -0.295 -1.350 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.716 0.697 -3.298 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.150 1.819 -2.023 1.00 0.00 H new ATOM 442 N ARG A 30 -5.521 1.466 -1.591 1.00 0.00 N ATOM 443 CA ARG A 30 -6.525 2.563 -1.704 1.00 0.00 C ATOM 444 C ARG A 30 -6.471 3.435 -0.448 1.00 0.00 C ATOM 445 O ARG A 30 -6.004 3.016 0.591 1.00 0.00 O ATOM 446 CB ARG A 30 -7.929 1.966 -1.851 1.00 0.00 C ATOM 447 CG ARG A 30 -7.954 0.535 -1.303 1.00 0.00 C ATOM 448 CD ARG A 30 -9.383 -0.010 -1.353 1.00 0.00 C ATOM 449 NE ARG A 30 -9.810 -0.404 0.018 1.00 0.00 N ATOM 450 CZ ARG A 30 -10.966 -0.017 0.479 1.00 0.00 C ATOM 451 NH1 ARG A 30 -12.044 -0.189 -0.235 1.00 0.00 N ATOM 452 NH2 ARG A 30 -11.045 0.545 1.657 1.00 0.00 N ATOM 0 H ARG A 30 -5.652 0.839 -0.797 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.298 3.170 -2.580 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.652 2.581 -1.315 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.225 1.967 -2.900 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.291 -0.101 -1.889 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.585 0.521 -0.278 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.059 0.746 -1.753 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.433 -0.869 -2.022 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.197 -0.978 0.597 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.982 -0.626 -1.154 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.949 0.114 0.126 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.202 0.680 2.215 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.950 0.848 2.018 1.00 0.00 H new ATOM 466 N SER A 31 -6.947 4.647 -0.534 1.00 0.00 N ATOM 467 CA SER A 31 -6.920 5.548 0.654 1.00 0.00 C ATOM 468 C SER A 31 -8.247 5.437 1.410 1.00 0.00 C ATOM 469 O SER A 31 -9.266 5.087 0.847 1.00 0.00 O ATOM 470 CB SER A 31 -6.715 6.991 0.197 1.00 0.00 C ATOM 471 OG SER A 31 -5.713 7.600 1.000 1.00 0.00 O ATOM 0 H SER A 31 -7.354 5.053 -1.377 1.00 0.00 H new ATOM 0 HA SER A 31 -6.101 5.255 1.311 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.420 7.014 -0.852 1.00 0.00 H new ATOM 0 HB3 SER A 31 -7.649 7.546 0.278 1.00 0.00 H new ATOM 0 HG SER A 31 -5.855 7.359 1.939 1.00 0.00 H new ATOM 477 N TYR A 32 -8.244 5.735 2.682 1.00 0.00 N ATOM 478 CA TYR A 32 -9.503 5.650 3.473 1.00 0.00 C ATOM 479 C TYR A 32 -10.528 6.641 2.916 1.00 0.00 C ATOM 480 O TYR A 32 -11.715 6.517 3.147 1.00 0.00 O ATOM 481 CB TYR A 32 -9.211 5.992 4.935 1.00 0.00 C ATOM 482 CG TYR A 32 -8.241 4.987 5.508 1.00 0.00 C ATOM 483 CD1 TYR A 32 -8.708 3.757 5.986 1.00 0.00 C ATOM 484 CD2 TYR A 32 -6.875 5.286 5.565 1.00 0.00 C ATOM 485 CE1 TYR A 32 -7.809 2.826 6.519 1.00 0.00 C ATOM 486 CE2 TYR A 32 -5.976 4.355 6.097 1.00 0.00 C ATOM 487 CZ TYR A 32 -6.442 3.125 6.574 1.00 0.00 C ATOM 488 OH TYR A 32 -5.556 2.206 7.101 1.00 0.00 O ATOM 0 H TYR A 32 -7.422 6.034 3.207 1.00 0.00 H new ATOM 0 HA TYR A 32 -9.903 4.638 3.407 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -8.794 6.997 5.007 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -10.136 5.989 5.511 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.762 3.526 5.944 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.515 6.236 5.198 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -8.170 1.877 6.888 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.922 4.586 6.139 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.822 2.059 6.468 1.00 0.00 H new ATOM 498 N PHE A 33 -10.078 7.625 2.187 1.00 0.00 N ATOM 499 CA PHE A 33 -11.026 8.625 1.620 1.00 0.00 C ATOM 500 C PHE A 33 -10.233 9.810 1.059 1.00 0.00 C ATOM 501 O PHE A 33 -9.052 9.940 1.315 1.00 0.00 O ATOM 502 CB PHE A 33 -11.967 9.117 2.724 1.00 0.00 C ATOM 503 CG PHE A 33 -13.394 8.759 2.378 1.00 0.00 C ATOM 504 CD1 PHE A 33 -13.674 7.563 1.704 1.00 0.00 C ATOM 505 CD2 PHE A 33 -14.436 9.622 2.735 1.00 0.00 C ATOM 506 CE1 PHE A 33 -14.996 7.232 1.387 1.00 0.00 C ATOM 507 CE2 PHE A 33 -15.758 9.290 2.418 1.00 0.00 C ATOM 508 CZ PHE A 33 -16.040 8.096 1.744 1.00 0.00 C ATOM 0 H PHE A 33 -9.096 7.780 1.960 1.00 0.00 H new ATOM 0 HA PHE A 33 -11.611 8.166 0.823 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -11.690 8.667 3.677 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -11.872 10.196 2.842 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.870 6.897 1.429 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -14.220 10.544 3.255 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -15.212 6.310 0.867 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -16.562 9.956 2.694 1.00 0.00 H new ATOM 0 HZ PHE A 33 -17.061 7.841 1.499 1.00 0.00 H new ATOM 518 N PRO A 34 -10.913 10.641 0.311 1.00 0.00 N ATOM 519 CA PRO A 34 -10.304 11.833 -0.305 1.00 0.00 C ATOM 520 C PRO A 34 -10.133 12.942 0.738 1.00 0.00 C ATOM 521 O PRO A 34 -11.088 13.395 1.337 1.00 0.00 O ATOM 522 CB PRO A 34 -11.314 12.241 -1.379 1.00 0.00 C ATOM 523 CG PRO A 34 -12.671 11.628 -0.955 1.00 0.00 C ATOM 524 CD PRO A 34 -12.349 10.472 0.011 1.00 0.00 C ATOM 0 HA PRO A 34 -9.311 11.646 -0.714 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -11.384 13.326 -1.454 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -11.010 11.872 -2.359 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -13.299 12.375 -0.470 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -13.221 11.265 -1.824 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -12.954 10.528 0.916 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -12.549 9.503 -0.446 1.00 0.00 H new ATOM 532 N GLY A 35 -8.924 13.380 0.960 1.00 0.00 N ATOM 533 CA GLY A 35 -8.693 14.456 1.965 1.00 0.00 C ATOM 534 C GLY A 35 -7.790 13.924 3.080 1.00 0.00 C ATOM 535 O GLY A 35 -7.630 14.546 4.111 1.00 0.00 O ATOM 0 H GLY A 35 -8.086 13.039 0.489 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.231 15.321 1.489 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -9.643 14.791 2.380 1.00 0.00 H new ATOM 539 N SER A 36 -7.201 12.776 2.883 1.00 0.00 N ATOM 540 CA SER A 36 -6.311 12.204 3.930 1.00 0.00 C ATOM 541 C SER A 36 -4.929 11.933 3.329 1.00 0.00 C ATOM 542 O SER A 36 -4.615 12.383 2.244 1.00 0.00 O ATOM 543 CB SER A 36 -6.910 10.895 4.448 1.00 0.00 C ATOM 544 OG SER A 36 -7.624 10.257 3.396 1.00 0.00 O ATOM 0 H SER A 36 -7.299 12.210 2.040 1.00 0.00 H new ATOM 0 HA SER A 36 -6.216 12.910 4.755 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.120 10.241 4.816 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.576 11.093 5.287 1.00 0.00 H new ATOM 0 HG SER A 36 -8.008 9.417 3.724 1.00 0.00 H new ATOM 550 N THR A 37 -4.098 11.203 4.024 1.00 0.00 N ATOM 551 CA THR A 37 -2.739 10.910 3.488 1.00 0.00 C ATOM 552 C THR A 37 -2.344 9.473 3.842 1.00 0.00 C ATOM 553 O THR A 37 -1.180 9.145 3.935 1.00 0.00 O ATOM 554 CB THR A 37 -1.729 11.882 4.105 1.00 0.00 C ATOM 555 OG1 THR A 37 -2.305 13.179 4.167 1.00 0.00 O ATOM 556 CG2 THR A 37 -0.466 11.923 3.245 1.00 0.00 C ATOM 0 H THR A 37 -4.302 10.798 4.938 1.00 0.00 H new ATOM 0 HA THR A 37 -2.745 11.027 2.404 1.00 0.00 H new ATOM 0 HB THR A 37 -1.469 11.549 5.110 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.662 13.804 4.563 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.252 12.615 3.685 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.026 10.927 3.196 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.721 12.256 2.239 1.00 0.00 H new ATOM 564 N TYR A 38 -3.307 8.613 4.038 1.00 0.00 N ATOM 565 CA TYR A 38 -2.982 7.199 4.384 1.00 0.00 C ATOM 566 C TYR A 38 -4.023 6.270 3.755 1.00 0.00 C ATOM 567 O TYR A 38 -4.976 6.710 3.144 1.00 0.00 O ATOM 568 CB TYR A 38 -2.999 7.029 5.906 1.00 0.00 C ATOM 569 CG TYR A 38 -1.719 6.365 6.353 1.00 0.00 C ATOM 570 CD1 TYR A 38 -0.489 7.002 6.142 1.00 0.00 C ATOM 571 CD2 TYR A 38 -1.759 5.115 6.981 1.00 0.00 C ATOM 572 CE1 TYR A 38 0.698 6.388 6.558 1.00 0.00 C ATOM 573 CE2 TYR A 38 -0.573 4.500 7.397 1.00 0.00 C ATOM 574 CZ TYR A 38 0.657 5.139 7.185 1.00 0.00 C ATOM 575 OH TYR A 38 1.826 4.532 7.596 1.00 0.00 O ATOM 0 H TYR A 38 -4.302 8.827 3.974 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.992 6.949 4.002 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.106 8.000 6.390 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.857 6.427 6.206 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -0.457 7.967 5.658 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.707 4.624 7.145 1.00 0.00 H new ATOM 0 HE1 TYR A 38 1.646 6.879 6.395 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.605 3.535 7.881 1.00 0.00 H new ATOM 0 HH TYR A 38 1.735 4.245 8.529 1.00 0.00 H new ATOM 585 N GLY A 39 -3.848 4.983 3.900 1.00 0.00 N ATOM 586 CA GLY A 39 -4.827 4.027 3.310 1.00 0.00 C ATOM 587 C GLY A 39 -4.488 2.605 3.760 1.00 0.00 C ATOM 588 O GLY A 39 -3.749 2.401 4.704 1.00 0.00 O ATOM 0 H GLY A 39 -3.070 4.554 4.401 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.838 4.287 3.622 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.803 4.091 2.222 1.00 0.00 H new ATOM 592 N ARG A 40 -5.021 1.618 3.092 1.00 0.00 N ATOM 593 CA ARG A 40 -4.727 0.210 3.483 1.00 0.00 C ATOM 594 C ARG A 40 -4.344 -0.596 2.240 1.00 0.00 C ATOM 595 O ARG A 40 -4.429 -0.119 1.127 1.00 0.00 O ATOM 596 CB ARG A 40 -5.967 -0.410 4.128 1.00 0.00 C ATOM 597 CG ARG A 40 -5.540 -1.379 5.234 1.00 0.00 C ATOM 598 CD ARG A 40 -6.771 -1.836 6.017 1.00 0.00 C ATOM 599 NE ARG A 40 -6.805 -3.324 6.063 1.00 0.00 N ATOM 600 CZ ARG A 40 -7.564 -3.938 6.932 1.00 0.00 C ATOM 601 NH1 ARG A 40 -8.344 -3.251 7.723 1.00 0.00 N ATOM 602 NH2 ARG A 40 -7.546 -5.240 7.008 1.00 0.00 N ATOM 0 H ARG A 40 -5.646 1.726 2.294 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.901 0.197 4.194 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.604 0.372 4.542 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.556 -0.936 3.377 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.031 -2.240 4.801 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.830 -0.893 5.903 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.743 -1.431 7.028 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.677 -1.455 5.546 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.234 -3.866 5.414 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.362 -2.233 7.663 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.935 -3.733 8.400 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.940 -5.779 6.389 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.138 -5.720 7.686 1.00 0.00 H new ATOM 616 N CYS A 41 -3.920 -1.818 2.421 1.00 0.00 N ATOM 617 CA CYS A 41 -3.531 -2.653 1.250 1.00 0.00 C ATOM 618 C CYS A 41 -4.093 -4.064 1.423 1.00 0.00 C ATOM 619 O CYS A 41 -3.878 -4.710 2.429 1.00 0.00 O ATOM 620 CB CYS A 41 -2.007 -2.718 1.154 1.00 0.00 C ATOM 621 SG CYS A 41 -1.532 -3.463 -0.425 1.00 0.00 S ATOM 0 H CYS A 41 -3.827 -2.273 3.329 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.933 -2.211 0.338 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.584 -1.717 1.238 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.605 -3.304 1.980 1.00 0.00 H new ATOM 626 N GLN A 42 -4.812 -4.551 0.448 1.00 0.00 N ATOM 627 CA GLN A 42 -5.387 -5.920 0.558 1.00 0.00 C ATOM 628 C GLN A 42 -5.041 -6.720 -0.700 1.00 0.00 C ATOM 629 O GLN A 42 -4.456 -6.207 -1.632 1.00 0.00 O ATOM 630 CB GLN A 42 -6.907 -5.827 0.701 1.00 0.00 C ATOM 631 CG GLN A 42 -7.285 -5.868 2.183 1.00 0.00 C ATOM 632 CD GLN A 42 -8.362 -4.820 2.465 1.00 0.00 C ATOM 633 OE1 GLN A 42 -9.452 -4.893 1.935 1.00 0.00 O ATOM 634 NE2 GLN A 42 -8.102 -3.839 3.288 1.00 0.00 N ATOM 0 H GLN A 42 -5.025 -4.059 -0.420 1.00 0.00 H new ATOM 0 HA GLN A 42 -4.971 -6.419 1.433 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.269 -4.904 0.248 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.384 -6.651 0.170 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -7.650 -6.860 2.449 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -6.406 -5.676 2.799 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -7.187 -3.776 3.734 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -8.814 -3.136 3.485 1.00 0.00 H new ATOM 643 N ARG A 43 -5.400 -7.974 -0.732 1.00 0.00 N ATOM 644 CA ARG A 43 -5.092 -8.807 -1.930 1.00 0.00 C ATOM 645 C ARG A 43 -6.203 -8.637 -2.967 1.00 0.00 C ATOM 646 O ARG A 43 -6.659 -9.591 -3.564 1.00 0.00 O ATOM 647 CB ARG A 43 -4.998 -10.276 -1.519 1.00 0.00 C ATOM 648 CG ARG A 43 -3.941 -10.978 -2.374 1.00 0.00 C ATOM 649 CD ARG A 43 -3.813 -12.438 -1.931 1.00 0.00 C ATOM 650 NE ARG A 43 -3.233 -12.491 -0.559 1.00 0.00 N ATOM 651 CZ ARG A 43 -1.937 -12.484 -0.399 1.00 0.00 C ATOM 652 NH1 ARG A 43 -1.231 -13.526 -0.747 1.00 0.00 N ATOM 653 NH2 ARG A 43 -1.348 -11.437 0.109 1.00 0.00 N ATOM 0 H ARG A 43 -5.893 -8.458 0.019 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.142 -8.489 -2.360 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.737 -10.353 -0.463 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.965 -10.763 -1.645 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.219 -10.929 -3.427 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.981 -10.471 -2.274 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.791 -12.920 -1.943 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.178 -12.986 -2.627 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.848 -12.533 0.254 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.692 -14.345 -1.144 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.219 -13.521 -0.622 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.900 -10.623 0.381 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -0.336 -11.432 0.234 1.00 0.00 H new ATOM 667 N TYR A 44 -6.641 -7.427 -3.188 1.00 0.00 N ATOM 668 CA TYR A 44 -7.722 -7.198 -4.186 1.00 0.00 C ATOM 669 C TYR A 44 -8.891 -8.141 -3.898 1.00 0.00 C ATOM 670 O TYR A 44 -9.813 -7.721 -3.218 1.00 0.00 O ATOM 671 CB TYR A 44 -7.181 -7.468 -5.591 1.00 0.00 C ATOM 672 CG TYR A 44 -7.752 -6.454 -6.555 1.00 0.00 C ATOM 673 CD1 TYR A 44 -9.128 -6.198 -6.565 1.00 0.00 C ATOM 674 CD2 TYR A 44 -6.905 -5.775 -7.437 1.00 0.00 C ATOM 675 CE1 TYR A 44 -9.657 -5.259 -7.459 1.00 0.00 C ATOM 676 CE2 TYR A 44 -7.435 -4.836 -8.330 1.00 0.00 C ATOM 677 CZ TYR A 44 -8.810 -4.578 -8.341 1.00 0.00 C ATOM 678 OH TYR A 44 -9.334 -3.653 -9.220 1.00 0.00 O ATOM 679 OXT TYR A 44 -8.846 -9.268 -4.363 1.00 0.00 O ATOM 0 H TYR A 44 -6.297 -6.588 -2.720 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.066 -6.166 -4.121 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.092 -7.412 -5.590 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -7.448 -8.476 -5.907 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -9.781 -6.724 -5.884 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.844 -5.975 -7.429 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -10.719 -5.060 -7.468 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -6.782 -4.310 -9.011 1.00 0.00 H new ATOM 0 HH TYR A 44 -8.612 -3.270 -9.761 1.00 0.00 H new TER 689 TYR A 44