USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 12 SER OG : rot 14:sc= 1.15 USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: B 3 ASN : amide:sc= 0.877 K(o=2,f=1.5) USER MOD Set 2.1: A 5 GLN : amide:sc= 0.683 K(o=1.5,f=0.4) USER MOD Set 2.2: A 15 GLN : amide:sc= 0.772 K(o=1.5,f=0.4) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0253 USER MOD Single : A 18 ASN : amide:sc= 0.723 K(o=0.72,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.357 K(o=0.36,f=-0.94) USER MOD Single : B 1 PHE N :NH3+ -152:sc= 0.155 (180deg=-0.129) USER MOD Single : B 4 GLN : amide:sc= 0.953 K(o=0.95,f=-0.12) USER MOD Single : B 5 HIS : no HD1:sc= -0.107 K(o=-0.11,f=-1.2) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00309 USER MOD Single : B 10 HIS : no HD1:sc= -0.0211 X(o=-0.021,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS : no HD1:sc= -1.33 X(o=-1.3,f=-1.3) USER MOD Single : B 26 TYR OH : rot -177:sc= 0.0658 USER MOD Single : B 27 THR OG1 : rot 45:sc= 0.131 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.309 2.181 0.082 1.00 0.00 N ATOM 11 CA ILE A 2 -5.996 2.262 -0.601 1.00 0.00 C ATOM 12 C ILE A 2 -6.075 1.994 -2.113 1.00 0.00 C ATOM 13 O ILE A 2 -5.502 2.739 -2.909 1.00 0.00 O ATOM 14 CB ILE A 2 -4.978 1.338 0.119 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.552 1.647 -0.377 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.307 -0.166 0.012 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.462 0.863 0.355 1.00 0.00 C ATOM 0 HA ILE A 2 -5.645 3.291 -0.528 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.048 1.560 1.184 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.492 1.426 -1.443 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.360 2.714 -0.261 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.548 -0.743 0.541 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.284 -0.357 0.457 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.322 -0.461 -1.037 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.486 1.133 -0.049 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.494 1.102 1.418 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.628 -0.206 0.218 1.00 0.00 H new ATOM 29 N VAL A 3 -6.840 0.978 -2.518 1.00 0.00 N ATOM 30 CA VAL A 3 -6.963 0.509 -3.916 1.00 0.00 C ATOM 31 C VAL A 3 -7.605 1.560 -4.844 1.00 0.00 C ATOM 32 O VAL A 3 -7.425 1.517 -6.058 1.00 0.00 O ATOM 33 CB VAL A 3 -7.728 -0.839 -3.953 1.00 0.00 C ATOM 34 CG1 VAL A 3 -9.237 -0.684 -3.693 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.495 -1.629 -5.249 1.00 0.00 C ATOM 0 H VAL A 3 -7.412 0.437 -1.869 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.957 0.352 -4.304 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.304 -1.415 -3.130 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.715 -1.663 -3.732 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.393 -0.243 -2.709 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -9.673 -0.036 -4.454 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.058 -2.562 -5.213 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.829 -1.037 -6.101 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.433 -1.850 -5.355 1.00 0.00 H new ATOM 45 N GLU A 4 -8.320 2.531 -4.267 1.00 0.00 N ATOM 46 CA GLU A 4 -8.999 3.620 -4.977 1.00 0.00 C ATOM 47 C GLU A 4 -8.064 4.799 -5.318 1.00 0.00 C ATOM 48 O GLU A 4 -8.489 5.727 -6.010 1.00 0.00 O ATOM 49 CB GLU A 4 -10.177 4.120 -4.119 1.00 0.00 C ATOM 50 CG GLU A 4 -11.238 3.040 -3.865 1.00 0.00 C ATOM 51 CD GLU A 4 -12.346 3.576 -2.951 1.00 0.00 C ATOM 52 OE1 GLU A 4 -12.116 3.649 -1.720 1.00 0.00 O1- ATOM 53 OE2 GLU A 4 -13.442 3.924 -3.450 1.00 0.00 O ATOM 0 H GLU A 4 -8.446 2.582 -3.256 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.352 3.219 -5.927 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.796 4.478 -3.163 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.645 4.971 -4.615 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.667 2.714 -4.813 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.773 2.166 -3.408 1.00 0.00 H new ATOM 60 N GLN A 5 -6.809 4.793 -4.839 1.00 0.00 N ATOM 61 CA GLN A 5 -5.879 5.920 -4.998 1.00 0.00 C ATOM 62 C GLN A 5 -4.432 5.497 -5.286 1.00 0.00 C ATOM 63 O GLN A 5 -3.795 6.080 -6.162 1.00 0.00 O ATOM 64 CB GLN A 5 -5.989 6.852 -3.775 1.00 0.00 C ATOM 65 CG GLN A 5 -5.559 6.237 -2.431 1.00 0.00 C ATOM 66 CD GLN A 5 -6.019 7.097 -1.255 1.00 0.00 C ATOM 67 OE1 GLN A 5 -5.429 8.119 -0.923 1.00 0.00 O ATOM 68 NE2 GLN A 5 -7.105 6.737 -0.601 1.00 0.00 N ATOM 0 H GLN A 5 -6.411 4.004 -4.330 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.178 6.468 -5.892 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.382 7.738 -3.960 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -7.023 7.187 -3.687 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.977 5.235 -2.337 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.474 6.134 -2.406 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.604 5.889 -0.869 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.447 7.307 0.173 1.00 0.00 H new ATOM 77 N CYS A 6 -3.898 4.463 -4.625 1.00 0.00 N ATOM 78 CA CYS A 6 -2.515 4.019 -4.864 1.00 0.00 C ATOM 79 C CYS A 6 -2.351 3.174 -6.137 1.00 0.00 C ATOM 80 O CYS A 6 -1.231 3.011 -6.620 1.00 0.00 O ATOM 81 CB CYS A 6 -1.995 3.280 -3.629 1.00 0.00 C ATOM 82 SG CYS A 6 -1.830 4.274 -2.121 1.00 0.00 S ATOM 0 H CYS A 6 -4.398 3.918 -3.923 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.913 4.911 -5.036 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.665 2.446 -3.420 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.021 2.854 -3.868 1.00 0.00 H new ATOM 87 N CYS A 7 -3.452 2.667 -6.707 1.00 0.00 N ATOM 88 CA CYS A 7 -3.480 2.045 -8.042 1.00 0.00 C ATOM 89 C CYS A 7 -3.550 3.065 -9.195 1.00 0.00 C ATOM 90 O CYS A 7 -3.186 2.727 -10.325 1.00 0.00 O ATOM 91 CB CYS A 7 -4.679 1.091 -8.133 1.00 0.00 C ATOM 92 SG CYS A 7 -4.573 -0.402 -7.114 1.00 0.00 S ATOM 0 H CYS A 7 -4.363 2.676 -6.249 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.539 1.506 -8.157 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.578 1.639 -7.850 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.803 0.791 -9.173 1.00 0.00 H new ATOM 97 N THR A 8 -4.043 4.287 -8.933 1.00 0.00 N ATOM 98 CA THR A 8 -4.351 5.318 -9.946 1.00 0.00 C ATOM 99 C THR A 8 -3.420 6.529 -9.892 1.00 0.00 C ATOM 100 O THR A 8 -3.295 7.234 -10.893 1.00 0.00 O ATOM 101 CB THR A 8 -5.809 5.775 -9.809 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.061 6.160 -8.475 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.787 4.657 -10.179 1.00 0.00 C ATOM 0 H THR A 8 -4.245 4.597 -7.983 1.00 0.00 H new ATOM 0 HA THR A 8 -4.192 4.848 -10.916 1.00 0.00 H new ATOM 0 HB THR A 8 -5.956 6.613 -10.490 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.992 6.453 -8.389 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.810 5.017 -10.070 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.618 4.353 -11.212 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.631 3.804 -9.519 1.00 0.00 H new ATOM 111 N SER A 9 -2.739 6.763 -8.773 1.00 0.00 N ATOM 112 CA SER A 9 -1.745 7.829 -8.600 1.00 0.00 C ATOM 113 C SER A 9 -0.518 7.365 -7.782 1.00 0.00 C ATOM 114 O SER A 9 -0.431 6.211 -7.348 1.00 0.00 O ATOM 115 CB SER A 9 -2.420 9.050 -7.954 1.00 0.00 C ATOM 116 OG SER A 9 -1.624 10.220 -8.111 1.00 0.00 O ATOM 0 H SER A 9 -2.865 6.200 -7.932 1.00 0.00 H new ATOM 0 HA SER A 9 -1.363 8.104 -9.583 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.399 9.209 -8.406 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.586 8.859 -6.894 1.00 0.00 H new ATOM 0 HG SER A 9 -2.077 10.982 -7.693 1.00 0.00 H new ATOM 122 N ILE A 10 0.447 8.268 -7.565 1.00 0.00 N ATOM 123 CA ILE A 10 1.652 8.028 -6.753 1.00 0.00 C ATOM 124 C ILE A 10 1.260 7.724 -5.302 1.00 0.00 C ATOM 125 O ILE A 10 0.493 8.476 -4.693 1.00 0.00 O ATOM 126 CB ILE A 10 2.606 9.253 -6.792 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.050 9.657 -8.217 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.840 9.040 -5.885 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.974 8.653 -8.913 1.00 0.00 C ATOM 0 H ILE A 10 0.413 9.209 -7.958 1.00 0.00 H new ATOM 0 HA ILE A 10 2.176 7.170 -7.174 1.00 0.00 H new ATOM 0 HB ILE A 10 2.017 10.085 -6.405 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.161 9.798 -8.832 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.558 10.620 -8.164 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.485 9.917 -5.937 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.514 8.890 -4.856 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.392 8.163 -6.222 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.231 9.023 -9.906 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.884 8.528 -8.325 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.466 7.693 -9.004 1.00 0.00 H new ATOM 141 N CYS A 11 1.858 6.681 -4.720 1.00 0.00 N ATOM 142 CA CYS A 11 1.883 6.476 -3.268 1.00 0.00 C ATOM 143 C CYS A 11 3.311 6.294 -2.745 1.00 0.00 C ATOM 144 O CYS A 11 4.252 6.019 -3.488 1.00 0.00 O ATOM 145 CB CYS A 11 0.936 5.337 -2.861 1.00 0.00 C ATOM 146 SG CYS A 11 -0.780 5.908 -2.718 1.00 0.00 S ATOM 0 H CYS A 11 2.341 5.951 -5.244 1.00 0.00 H new ATOM 0 HA CYS A 11 1.508 7.379 -2.787 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.993 4.536 -3.598 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.260 4.917 -1.909 1.00 0.00 H new ATOM 151 N SER A 12 3.476 6.533 -1.449 1.00 0.00 N ATOM 152 CA SER A 12 4.748 6.729 -0.743 1.00 0.00 C ATOM 153 C SER A 12 4.492 6.667 0.765 1.00 0.00 C ATOM 154 O SER A 12 3.338 6.710 1.198 1.00 0.00 O ATOM 155 CB SER A 12 5.344 8.104 -1.086 1.00 0.00 C ATOM 156 OG SER A 12 5.843 8.152 -2.413 1.00 0.00 O ATOM 0 H SER A 12 2.677 6.600 -0.818 1.00 0.00 H new ATOM 0 HA SER A 12 5.447 5.950 -1.047 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.581 8.872 -0.958 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.149 8.335 -0.388 1.00 0.00 H new ATOM 0 HG SER A 12 5.510 7.379 -2.916 1.00 0.00 H new ATOM 162 N LEU A 13 5.558 6.596 1.564 1.00 0.00 N ATOM 163 CA LEU A 13 5.529 6.408 3.018 1.00 0.00 C ATOM 164 C LEU A 13 4.449 7.200 3.772 1.00 0.00 C ATOM 165 O LEU A 13 3.687 6.618 4.536 1.00 0.00 O ATOM 166 CB LEU A 13 6.943 6.677 3.584 1.00 0.00 C ATOM 167 CG LEU A 13 7.600 8.019 3.168 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.317 8.675 4.354 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.604 7.834 2.018 1.00 0.00 C ATOM 0 H LEU A 13 6.508 6.671 1.200 1.00 0.00 H new ATOM 0 HA LEU A 13 5.236 5.372 3.189 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.889 6.644 4.672 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.598 5.863 3.273 1.00 0.00 H new ATOM 0 HG LEU A 13 6.792 8.666 2.827 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.768 9.614 4.032 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.599 8.871 5.150 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.095 8.007 4.724 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.041 8.798 1.758 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.393 7.150 2.331 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.090 7.422 1.149 1.00 0.00 H new ATOM 181 N TYR A 14 4.322 8.502 3.531 1.00 0.00 N ATOM 182 CA TYR A 14 3.367 9.379 4.223 1.00 0.00 C ATOM 183 C TYR A 14 1.889 9.120 3.870 1.00 0.00 C ATOM 184 O TYR A 14 1.000 9.462 4.651 1.00 0.00 O ATOM 185 CB TYR A 14 3.743 10.834 3.899 1.00 0.00 C ATOM 186 CG TYR A 14 3.980 11.107 2.422 1.00 0.00 C ATOM 187 CD1 TYR A 14 2.892 11.271 1.542 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.295 11.114 1.919 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.115 11.418 0.161 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.528 11.268 0.540 1.00 0.00 C ATOM 191 CZ TYR A 14 4.436 11.429 -0.345 1.00 0.00 C ATOM 192 OH TYR A 14 4.647 11.572 -1.684 1.00 0.00 O ATOM 0 H TYR A 14 4.888 8.991 2.838 1.00 0.00 H new ATOM 0 HA TYR A 14 3.442 9.166 5.289 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.948 11.490 4.254 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.644 11.096 4.454 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.884 11.284 1.929 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.129 11.001 2.595 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.278 11.522 -0.513 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.538 11.263 0.158 1.00 0.00 H new ATOM 0 HH TYR A 14 5.610 11.560 -1.867 1.00 0.00 H new ATOM 202 N GLN A 15 1.620 8.512 2.713 1.00 0.00 N ATOM 203 CA GLN A 15 0.298 8.018 2.315 1.00 0.00 C ATOM 204 C GLN A 15 0.091 6.598 2.855 1.00 0.00 C ATOM 205 O GLN A 15 -0.954 6.310 3.430 1.00 0.00 O ATOM 206 CB GLN A 15 0.200 8.040 0.774 1.00 0.00 C ATOM 207 CG GLN A 15 -0.399 9.342 0.219 1.00 0.00 C ATOM 208 CD GLN A 15 -1.927 9.350 0.318 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.514 9.899 1.243 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.617 8.718 -0.610 1.00 0.00 N ATOM 0 H GLN A 15 2.336 8.344 2.006 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.482 8.656 2.730 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.195 7.898 0.352 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.410 7.199 0.444 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.006 10.192 0.769 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.101 9.465 -0.822 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.133 8.260 -1.382 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.635 8.687 -0.556 1.00 0.00 H new ATOM 219 N LEU A 16 1.095 5.730 2.722 1.00 0.00 N ATOM 220 CA LEU A 16 1.049 4.316 3.096 1.00 0.00 C ATOM 221 C LEU A 16 0.965 4.082 4.613 1.00 0.00 C ATOM 222 O LEU A 16 0.339 3.120 5.054 1.00 0.00 O ATOM 223 CB LEU A 16 2.295 3.656 2.484 1.00 0.00 C ATOM 224 CG LEU A 16 2.242 3.522 0.950 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.605 3.080 0.418 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.186 2.513 0.480 1.00 0.00 C ATOM 0 H LEU A 16 1.998 6.004 2.335 1.00 0.00 H new ATOM 0 HA LEU A 16 0.134 3.869 2.709 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.174 4.239 2.758 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.421 2.665 2.921 1.00 0.00 H new ATOM 0 HG LEU A 16 1.971 4.503 0.561 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.559 2.987 -0.667 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.358 3.820 0.688 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.871 2.117 0.853 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.193 2.459 -0.609 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.413 1.530 0.893 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.201 2.832 0.821 1.00 0.00 H new ATOM 238 N GLU A 17 1.538 4.978 5.418 1.00 0.00 N ATOM 239 CA GLU A 17 1.470 4.942 6.882 1.00 0.00 C ATOM 240 C GLU A 17 0.028 5.018 7.413 1.00 0.00 C ATOM 241 O GLU A 17 -0.279 4.468 8.470 1.00 0.00 O ATOM 242 CB GLU A 17 2.316 6.097 7.434 1.00 0.00 C ATOM 243 CG GLU A 17 2.492 6.023 8.952 1.00 0.00 C ATOM 244 CD GLU A 17 3.521 7.053 9.442 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.154 8.237 9.635 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.701 6.686 9.654 1.00 0.00 O1- ATOM 0 H GLU A 17 2.076 5.769 5.063 1.00 0.00 H new ATOM 0 HA GLU A 17 1.863 3.984 7.222 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.296 6.085 6.957 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.846 7.045 7.172 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.534 6.201 9.441 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.813 5.021 9.235 1.00 0.00 H new ATOM 253 N ASN A 18 -0.886 5.635 6.662 1.00 0.00 N ATOM 254 CA ASN A 18 -2.312 5.695 7.015 1.00 0.00 C ATOM 255 C ASN A 18 -3.002 4.316 7.067 1.00 0.00 C ATOM 256 O ASN A 18 -4.062 4.183 7.682 1.00 0.00 O ATOM 257 CB ASN A 18 -3.048 6.612 6.033 1.00 0.00 C ATOM 258 CG ASN A 18 -2.571 8.053 6.120 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.889 8.789 7.048 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.777 8.480 5.160 1.00 0.00 N ATOM 0 H ASN A 18 -0.661 6.110 5.788 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.362 6.096 8.027 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.902 6.244 5.017 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.118 6.573 6.236 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.418 9.434 5.182 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.521 7.856 4.395 1.00 0.00 H new ATOM 267 N TYR A 19 -2.405 3.289 6.451 1.00 0.00 N ATOM 268 CA TYR A 19 -2.886 1.901 6.466 1.00 0.00 C ATOM 269 C TYR A 19 -2.010 0.981 7.349 1.00 0.00 C ATOM 270 O TYR A 19 -2.228 -0.231 7.404 1.00 0.00 O ATOM 271 CB TYR A 19 -3.000 1.389 5.019 1.00 0.00 C ATOM 272 CG TYR A 19 -3.531 2.406 4.021 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.907 2.690 3.925 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.620 3.109 3.214 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.362 3.676 3.025 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.060 4.087 2.308 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.439 4.375 2.210 1.00 0.00 C ATOM 278 OH TYR A 19 -4.871 5.320 1.331 1.00 0.00 O ATOM 0 H TYR A 19 -1.547 3.404 5.911 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.875 1.880 6.924 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.016 1.056 4.688 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.652 0.516 5.008 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.614 2.153 4.540 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.565 2.893 3.292 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.417 3.898 2.957 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.349 4.615 1.690 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.103 5.699 0.855 1.00 0.00 H new ATOM 288 N CYS A 20 -1.017 1.548 8.048 1.00 0.00 N ATOM 289 CA CYS A 20 -0.143 0.834 8.992 1.00 0.00 C ATOM 290 C CYS A 20 -0.902 0.468 10.281 1.00 0.00 C ATOM 291 O CYS A 20 -1.676 1.279 10.799 1.00 0.00 O ATOM 292 CB CYS A 20 1.087 1.711 9.277 1.00 0.00 C ATOM 293 SG CYS A 20 2.367 1.061 10.388 1.00 0.00 S ATOM 0 H CYS A 20 -0.793 2.540 7.971 1.00 0.00 H new ATOM 0 HA CYS A 20 0.187 -0.108 8.554 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.560 1.940 8.322 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.734 2.655 9.693 1.00 0.00 H new ATOM 298 N ASN A 21 -0.690 -0.739 10.820 1.00 0.00 N ATOM 299 CA ASN A 21 -1.329 -1.183 12.070 1.00 0.00 C ATOM 300 C ASN A 21 -0.935 -0.287 13.262 1.00 0.00 C ATOM 301 O ASN A 21 0.239 -0.215 13.651 1.00 0.00 O ATOM 302 CB ASN A 21 -0.987 -2.657 12.363 1.00 0.00 C ATOM 303 CG ASN A 21 -1.719 -3.674 11.490 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.709 -3.388 10.825 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.261 -4.913 11.493 1.00 0.00 N ATOM 0 H ASN A 21 -0.072 -1.436 10.404 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.407 -1.096 11.935 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.086 -2.798 12.236 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.215 -2.867 13.408 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.731 -5.632 10.942 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.438 -5.151 12.046 1.00 0.00 H new ATOM 313 N PHE B 1 10.894 0.371 -2.841 1.00 0.00 N ATOM 314 CA PHE B 1 9.819 0.163 -3.814 1.00 0.00 C ATOM 315 C PHE B 1 9.539 1.399 -4.690 1.00 0.00 C ATOM 316 O PHE B 1 8.818 1.287 -5.682 1.00 0.00 O ATOM 317 CB PHE B 1 8.564 -0.331 -3.085 1.00 0.00 C ATOM 318 CG PHE B 1 7.984 0.673 -2.116 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.097 1.659 -2.579 1.00 0.00 C ATOM 320 CD2 PHE B 1 8.352 0.636 -0.761 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.560 2.600 -1.684 1.00 0.00 C ATOM 322 CE2 PHE B 1 7.809 1.568 0.138 1.00 0.00 C ATOM 323 CZ PHE B 1 6.913 2.549 -0.323 1.00 0.00 C ATOM 0 H1 PHE B 1 11.353 -0.538 -2.631 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.595 1.030 -3.234 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.498 0.769 -1.966 1.00 0.00 H new ATOM 0 HA PHE B 1 10.147 -0.603 -4.517 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.805 -0.589 -3.823 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.806 -1.246 -2.544 1.00 0.00 H new ATOM 0 HD1 PHE B 1 6.827 1.694 -3.624 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.052 -0.108 -0.411 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.879 3.359 -2.039 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.079 1.531 1.183 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.495 3.265 0.369 1.00 0.00 H new ATOM 333 N VAL B 2 10.128 2.549 -4.337 1.00 0.00 N ATOM 334 CA VAL B 2 10.201 3.820 -5.097 1.00 0.00 C ATOM 335 C VAL B 2 8.901 4.642 -4.984 1.00 0.00 C ATOM 336 O VAL B 2 7.803 4.098 -4.877 1.00 0.00 O ATOM 337 CB VAL B 2 10.623 3.622 -6.584 1.00 0.00 C ATOM 338 CG1 VAL B 2 10.859 4.948 -7.332 1.00 0.00 C ATOM 339 CG2 VAL B 2 11.925 2.801 -6.693 1.00 0.00 C ATOM 0 H VAL B 2 10.607 2.629 -3.440 1.00 0.00 H new ATOM 0 HA VAL B 2 10.996 4.398 -4.626 1.00 0.00 H new ATOM 0 HB VAL B 2 9.786 3.096 -7.043 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.150 4.738 -8.361 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.942 5.537 -7.327 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.653 5.508 -6.838 1.00 0.00 H new ATOM 0 HG21 VAL B 2 12.192 2.681 -7.743 1.00 0.00 H new ATOM 0 HG22 VAL B 2 12.728 3.322 -6.171 1.00 0.00 H new ATOM 0 HG23 VAL B 2 11.775 1.820 -6.242 1.00 0.00 H new ATOM 349 N ASN B 3 9.029 5.972 -5.037 1.00 0.00 N ATOM 350 CA ASN B 3 7.923 6.929 -5.180 1.00 0.00 C ATOM 351 C ASN B 3 7.296 6.803 -6.584 1.00 0.00 C ATOM 352 O ASN B 3 7.754 7.427 -7.545 1.00 0.00 O ATOM 353 CB ASN B 3 8.448 8.354 -4.899 1.00 0.00 C ATOM 354 CG ASN B 3 9.306 8.450 -3.639 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.529 8.509 -3.706 1.00 0.00 O ATOM 356 ND2 ASN B 3 8.712 8.446 -2.462 1.00 0.00 N ATOM 0 H ASN B 3 9.939 6.430 -4.979 1.00 0.00 H new ATOM 0 HA ASN B 3 7.137 6.712 -4.457 1.00 0.00 H new ATOM 0 HB2 ASN B 3 9.033 8.692 -5.754 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.600 9.033 -4.804 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.270 8.492 -1.609 1.00 0.00 H new ATOM 0 HD22 ASN B 3 7.695 8.397 -2.404 1.00 0.00 H new ATOM 363 N GLN B 4 6.267 5.962 -6.720 1.00 0.00 N ATOM 364 CA GLN B 4 5.655 5.609 -8.004 1.00 0.00 C ATOM 365 C GLN B 4 4.199 5.147 -7.840 1.00 0.00 C ATOM 366 O GLN B 4 3.671 5.055 -6.730 1.00 0.00 O ATOM 367 CB GLN B 4 6.524 4.581 -8.765 1.00 0.00 C ATOM 368 CG GLN B 4 6.566 3.168 -8.153 1.00 0.00 C ATOM 369 CD GLN B 4 7.329 2.179 -9.040 1.00 0.00 C ATOM 370 OE1 GLN B 4 7.142 2.098 -10.249 1.00 0.00 O ATOM 371 NE2 GLN B 4 8.224 1.384 -8.491 1.00 0.00 N ATOM 0 H GLN B 4 5.827 5.498 -5.925 1.00 0.00 H new ATOM 0 HA GLN B 4 5.615 6.511 -8.615 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.154 4.505 -9.788 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.543 4.964 -8.822 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.038 3.212 -7.171 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.548 2.808 -8.002 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.400 1.430 -7.487 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.741 0.722 -9.069 1.00 0.00 H new ATOM 380 N HIS B 5 3.543 4.839 -8.960 1.00 0.00 N ATOM 381 CA HIS B 5 2.232 4.187 -8.983 1.00 0.00 C ATOM 382 C HIS B 5 2.359 2.712 -8.544 1.00 0.00 C ATOM 383 O HIS B 5 3.153 1.954 -9.114 1.00 0.00 O ATOM 384 CB HIS B 5 1.635 4.304 -10.396 1.00 0.00 C ATOM 385 CG HIS B 5 1.589 5.710 -10.939 1.00 0.00 C ATOM 386 ND1 HIS B 5 0.559 6.630 -10.735 1.00 0.00 N ATOM 387 CD2 HIS B 5 2.547 6.288 -11.722 1.00 0.00 C ATOM 388 CE1 HIS B 5 0.928 7.742 -11.392 1.00 0.00 C ATOM 389 NE2 HIS B 5 2.117 7.567 -11.994 1.00 0.00 N ATOM 0 H HIS B 5 3.912 5.038 -9.890 1.00 0.00 H new ATOM 0 HA HIS B 5 1.562 4.681 -8.279 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.219 3.684 -11.076 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.623 3.899 -10.384 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.464 5.830 -12.062 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.348 8.652 -11.431 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.613 8.260 -12.554 1.00 0.00 H new ATOM 397 N LEU B 6 1.585 2.306 -7.537 1.00 0.00 N ATOM 398 CA LEU B 6 1.503 0.923 -7.042 1.00 0.00 C ATOM 399 C LEU B 6 0.277 0.225 -7.674 1.00 0.00 C ATOM 400 O LEU B 6 -0.270 0.731 -8.653 1.00 0.00 O ATOM 401 CB LEU B 6 1.471 0.968 -5.496 1.00 0.00 C ATOM 402 CG LEU B 6 2.636 1.737 -4.825 1.00 0.00 C ATOM 403 CD1 LEU B 6 2.460 1.722 -3.304 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.011 1.157 -5.175 1.00 0.00 C ATOM 0 H LEU B 6 0.978 2.946 -7.025 1.00 0.00 H new ATOM 0 HA LEU B 6 2.371 0.331 -7.333 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.531 1.423 -5.183 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.471 -0.055 -5.120 1.00 0.00 H new ATOM 0 HG LEU B 6 2.602 2.757 -5.208 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.282 2.264 -2.837 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.516 2.199 -3.042 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.457 0.692 -2.948 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.788 1.736 -4.676 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.063 0.120 -4.844 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.161 1.202 -6.254 1.00 0.00 H new ATOM 416 N CYS B 7 -0.134 -0.914 -7.098 1.00 0.00 N ATOM 417 CA CYS B 7 -1.407 -1.672 -7.206 1.00 0.00 C ATOM 418 C CYS B 7 -1.199 -3.158 -6.841 1.00 0.00 C ATOM 419 O CYS B 7 -0.075 -3.658 -6.913 1.00 0.00 O ATOM 420 CB CYS B 7 -2.159 -1.549 -8.549 1.00 0.00 C ATOM 421 SG CYS B 7 -3.942 -1.848 -8.413 1.00 0.00 S ATOM 0 H CYS B 7 0.498 -1.396 -6.458 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.061 -1.190 -6.480 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.997 -0.551 -8.957 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.734 -2.257 -9.260 1.00 0.00 H new ATOM 426 N GLY B 8 -2.263 -3.874 -6.455 1.00 0.00 N ATOM 427 CA GLY B 8 -2.247 -5.332 -6.258 1.00 0.00 C ATOM 428 C GLY B 8 -1.274 -5.780 -5.167 1.00 0.00 C ATOM 429 O GLY B 8 -1.386 -5.361 -4.016 1.00 0.00 O ATOM 0 H GLY B 8 -3.173 -3.452 -6.268 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.251 -5.669 -6.001 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.979 -5.816 -7.197 1.00 0.00 H new ATOM 433 N SER B 9 -0.320 -6.635 -5.524 1.00 0.00 N ATOM 434 CA SER B 9 0.743 -7.117 -4.629 1.00 0.00 C ATOM 435 C SER B 9 1.792 -6.039 -4.296 1.00 0.00 C ATOM 436 O SER B 9 2.269 -5.985 -3.162 1.00 0.00 O ATOM 437 CB SER B 9 1.417 -8.343 -5.266 1.00 0.00 C ATOM 438 OG SER B 9 1.827 -8.085 -6.606 1.00 0.00 O ATOM 0 H SER B 9 -0.258 -7.025 -6.465 1.00 0.00 H new ATOM 0 HA SER B 9 0.277 -7.387 -3.681 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.283 -8.632 -4.670 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.726 -9.185 -5.253 1.00 0.00 H new ATOM 0 HG SER B 9 2.253 -8.886 -6.978 1.00 0.00 H new ATOM 444 N HIS B 10 2.099 -5.113 -5.217 1.00 0.00 N ATOM 445 CA HIS B 10 3.069 -4.020 -5.019 1.00 0.00 C ATOM 446 C HIS B 10 2.732 -3.165 -3.781 1.00 0.00 C ATOM 447 O HIS B 10 3.616 -2.739 -3.040 1.00 0.00 O ATOM 448 CB HIS B 10 3.078 -3.135 -6.279 1.00 0.00 C ATOM 449 CG HIS B 10 4.323 -2.322 -6.534 1.00 0.00 C ATOM 450 ND1 HIS B 10 4.514 -1.551 -7.682 1.00 0.00 N ATOM 451 CD2 HIS B 10 5.423 -2.200 -5.734 1.00 0.00 C ATOM 452 CE1 HIS B 10 5.724 -0.987 -7.547 1.00 0.00 C ATOM 453 NE2 HIS B 10 6.295 -1.354 -6.387 1.00 0.00 N ATOM 0 H HIS B 10 1.671 -5.101 -6.143 1.00 0.00 H new ATOM 0 HA HIS B 10 4.052 -4.459 -4.850 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.908 -3.775 -7.144 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.232 -2.450 -6.218 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.580 -2.674 -4.776 1.00 0.00 H new ATOM 0 HE1 HIS B 10 6.178 -0.328 -8.272 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.211 -1.059 -6.049 1.00 0.00 H new ATOM 461 N LEU B 11 1.429 -2.985 -3.525 1.00 0.00 N ATOM 462 CA LEU B 11 0.901 -2.334 -2.326 1.00 0.00 C ATOM 463 C LEU B 11 1.327 -3.055 -1.049 1.00 0.00 C ATOM 464 O LEU B 11 1.682 -2.394 -0.085 1.00 0.00 O ATOM 465 CB LEU B 11 -0.636 -2.328 -2.378 1.00 0.00 C ATOM 466 CG LEU B 11 -1.264 -1.426 -3.443 1.00 0.00 C ATOM 467 CD1 LEU B 11 -2.775 -1.675 -3.512 1.00 0.00 C ATOM 468 CD2 LEU B 11 -1.010 0.046 -3.136 1.00 0.00 C ATOM 0 H LEU B 11 0.698 -3.297 -4.164 1.00 0.00 H new ATOM 0 HA LEU B 11 1.300 -1.320 -2.307 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.979 -3.349 -2.546 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.012 -2.022 -1.402 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.804 -1.666 -4.402 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.216 -1.030 -4.272 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.961 -2.718 -3.769 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.225 -1.455 -2.544 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.468 0.663 -3.909 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.444 0.296 -2.168 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.064 0.232 -3.111 1.00 0.00 H new ATOM 480 N VAL B 12 1.303 -4.387 -1.032 1.00 0.00 N ATOM 481 CA VAL B 12 1.521 -5.186 0.185 1.00 0.00 C ATOM 482 C VAL B 12 2.985 -5.098 0.621 1.00 0.00 C ATOM 483 O VAL B 12 3.264 -4.906 1.804 1.00 0.00 O ATOM 484 CB VAL B 12 1.130 -6.670 -0.040 1.00 0.00 C ATOM 485 CG1 VAL B 12 1.430 -7.590 1.158 1.00 0.00 C ATOM 486 CG2 VAL B 12 -0.356 -6.791 -0.406 1.00 0.00 C ATOM 0 H VAL B 12 1.131 -4.951 -1.865 1.00 0.00 H new ATOM 0 HA VAL B 12 0.885 -4.778 0.970 1.00 0.00 H new ATOM 0 HB VAL B 12 1.758 -7.008 -0.865 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.127 -8.609 0.919 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.498 -7.570 1.374 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.877 -7.243 2.031 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.609 -7.840 -0.559 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.964 -6.386 0.403 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.552 -6.233 -1.322 1.00 0.00 H new ATOM 496 N GLU B 13 3.909 -5.199 -0.339 1.00 0.00 N ATOM 497 CA GLU B 13 5.344 -5.036 -0.089 1.00 0.00 C ATOM 498 C GLU B 13 5.718 -3.579 0.241 1.00 0.00 C ATOM 499 O GLU B 13 6.523 -3.363 1.145 1.00 0.00 O ATOM 500 CB GLU B 13 6.186 -5.621 -1.237 1.00 0.00 C ATOM 501 CG GLU B 13 5.931 -5.021 -2.626 1.00 0.00 C ATOM 502 CD GLU B 13 6.871 -5.649 -3.665 1.00 0.00 C ATOM 503 OE1 GLU B 13 6.515 -6.695 -4.257 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 7.976 -5.103 -3.895 1.00 0.00 O ATOM 0 H GLU B 13 3.682 -5.397 -1.314 1.00 0.00 H new ATOM 0 HA GLU B 13 5.584 -5.614 0.803 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.240 -5.489 -0.993 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.002 -6.694 -1.286 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.894 -5.190 -2.916 1.00 0.00 H new ATOM 0 HG3 GLU B 13 6.082 -3.942 -2.596 1.00 0.00 H new ATOM 511 N ALA B 14 5.095 -2.579 -0.402 1.00 0.00 N ATOM 512 CA ALA B 14 5.261 -1.169 -0.054 1.00 0.00 C ATOM 513 C ALA B 14 4.795 -0.893 1.386 1.00 0.00 C ATOM 514 O ALA B 14 5.562 -0.381 2.207 1.00 0.00 O ATOM 515 CB ALA B 14 4.492 -0.324 -1.081 1.00 0.00 C ATOM 0 H ALA B 14 4.458 -2.733 -1.184 1.00 0.00 H new ATOM 0 HA ALA B 14 6.316 -0.898 -0.088 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.603 0.733 -0.839 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.890 -0.512 -2.078 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.436 -0.593 -1.056 1.00 0.00 H new ATOM 521 N LEU B 15 3.561 -1.293 1.716 1.00 0.00 N ATOM 522 CA LEU B 15 2.983 -1.169 3.052 1.00 0.00 C ATOM 523 C LEU B 15 3.858 -1.831 4.118 1.00 0.00 C ATOM 524 O LEU B 15 4.111 -1.221 5.153 1.00 0.00 O ATOM 525 CB LEU B 15 1.564 -1.763 3.073 1.00 0.00 C ATOM 526 CG LEU B 15 0.443 -0.909 2.466 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.847 -1.736 2.475 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.222 0.376 3.265 1.00 0.00 C ATOM 0 H LEU B 15 2.925 -1.721 1.043 1.00 0.00 H new ATOM 0 HA LEU B 15 2.930 -0.107 3.292 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.588 -2.716 2.545 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.302 -1.979 4.109 1.00 0.00 H new ATOM 0 HG LEU B 15 0.724 -0.628 1.451 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.659 -1.148 2.047 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.703 -2.640 1.884 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.097 -2.009 3.500 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.579 0.956 2.807 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.052 0.125 4.290 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.140 0.964 3.269 1.00 0.00 H new ATOM 540 N TYR B 16 4.381 -3.032 3.860 1.00 0.00 N ATOM 541 CA TYR B 16 5.315 -3.698 4.770 1.00 0.00 C ATOM 542 C TYR B 16 6.644 -2.928 4.927 1.00 0.00 C ATOM 543 O TYR B 16 7.112 -2.764 6.053 1.00 0.00 O ATOM 544 CB TYR B 16 5.557 -5.142 4.310 1.00 0.00 C ATOM 545 CG TYR B 16 6.701 -5.787 5.066 1.00 0.00 C ATOM 546 CD1 TYR B 16 6.553 -6.114 6.428 1.00 0.00 C ATOM 547 CD2 TYR B 16 7.960 -5.904 4.448 1.00 0.00 C ATOM 548 CE1 TYR B 16 7.665 -6.547 7.175 1.00 0.00 C ATOM 549 CE2 TYR B 16 9.078 -6.325 5.189 1.00 0.00 C ATOM 550 CZ TYR B 16 8.934 -6.650 6.559 1.00 0.00 C ATOM 551 OH TYR B 16 10.012 -7.043 7.294 1.00 0.00 O ATOM 0 H TYR B 16 4.170 -3.568 3.018 1.00 0.00 H new ATOM 0 HA TYR B 16 4.856 -3.713 5.758 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.649 -5.727 4.455 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.775 -5.152 3.242 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.585 -6.032 6.900 1.00 0.00 H new ATOM 0 HD2 TYR B 16 8.068 -5.669 3.399 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.549 -6.801 8.218 1.00 0.00 H new ATOM 0 HE2 TYR B 16 10.045 -6.400 4.714 1.00 0.00 H new ATOM 0 HH TYR B 16 10.808 -7.064 6.722 1.00 0.00 H new ATOM 561 N LEU B 17 7.240 -2.413 3.842 1.00 0.00 N ATOM 562 CA LEU B 17 8.480 -1.623 3.912 1.00 0.00 C ATOM 563 C LEU B 17 8.293 -0.310 4.692 1.00 0.00 C ATOM 564 O LEU B 17 9.189 0.082 5.439 1.00 0.00 O ATOM 565 CB LEU B 17 9.020 -1.367 2.485 1.00 0.00 C ATOM 566 CG LEU B 17 10.245 -2.205 2.062 1.00 0.00 C ATOM 567 CD1 LEU B 17 11.498 -1.818 2.864 1.00 0.00 C ATOM 568 CD2 LEU B 17 10.001 -3.716 2.166 1.00 0.00 C ATOM 0 H LEU B 17 6.879 -2.531 2.895 1.00 0.00 H new ATOM 0 HA LEU B 17 9.218 -2.202 4.468 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.215 -1.554 1.775 1.00 0.00 H new ATOM 0 HB3 LEU B 17 9.281 -0.312 2.401 1.00 0.00 H new ATOM 0 HG LEU B 17 10.413 -1.973 1.010 1.00 0.00 H new ATOM 0 HD11 LEU B 17 12.341 -2.428 2.539 1.00 0.00 H new ATOM 0 HD12 LEU B 17 11.727 -0.765 2.696 1.00 0.00 H new ATOM 0 HD13 LEU B 17 11.317 -1.985 3.926 1.00 0.00 H new ATOM 0 HD21 LEU B 17 10.898 -4.252 1.855 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.762 -3.976 3.197 1.00 0.00 H new ATOM 0 HD23 LEU B 17 9.169 -3.996 1.519 1.00 0.00 H new ATOM 580 N VAL B 18 7.136 0.343 4.557 1.00 0.00 N ATOM 581 CA VAL B 18 6.789 1.574 5.303 1.00 0.00 C ATOM 582 C VAL B 18 6.501 1.275 6.780 1.00 0.00 C ATOM 583 O VAL B 18 7.090 1.890 7.669 1.00 0.00 O ATOM 584 CB VAL B 18 5.577 2.288 4.665 1.00 0.00 C ATOM 585 CG1 VAL B 18 5.088 3.513 5.462 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.951 2.745 3.252 1.00 0.00 C ATOM 0 H VAL B 18 6.400 0.035 3.922 1.00 0.00 H new ATOM 0 HA VAL B 18 7.654 2.235 5.249 1.00 0.00 H new ATOM 0 HB VAL B 18 4.762 1.565 4.656 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.235 3.962 4.953 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.790 3.201 6.463 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.893 4.244 5.535 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.100 3.250 2.796 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.796 3.432 3.303 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.224 1.879 2.650 1.00 0.00 H new ATOM 596 N CYS B 19 5.582 0.342 7.044 1.00 0.00 N ATOM 597 CA CYS B 19 5.064 0.052 8.390 1.00 0.00 C ATOM 598 C CYS B 19 6.015 -0.786 9.265 1.00 0.00 C ATOM 599 O CYS B 19 6.012 -0.659 10.493 1.00 0.00 O ATOM 600 CB CYS B 19 3.719 -0.667 8.227 1.00 0.00 C ATOM 601 SG CYS B 19 2.748 -0.828 9.745 1.00 0.00 S ATOM 0 H CYS B 19 5.168 -0.244 6.319 1.00 0.00 H new ATOM 0 HA CYS B 19 4.956 1.000 8.917 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.124 -0.129 7.489 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.903 -1.663 7.824 1.00 0.00 H new ATOM 606 N GLY B 20 6.835 -1.641 8.648 1.00 0.00 N ATOM 607 CA GLY B 20 7.713 -2.613 9.309 1.00 0.00 C ATOM 608 C GLY B 20 6.961 -3.859 9.785 1.00 0.00 C ATOM 609 O GLY B 20 5.875 -4.180 9.298 1.00 0.00 O ATOM 0 H GLY B 20 6.909 -1.677 7.631 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.503 -2.911 8.619 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.198 -2.138 10.162 1.00 0.00 H new ATOM 613 N GLU B 21 7.536 -4.552 10.772 1.00 0.00 N ATOM 614 CA GLU B 21 7.026 -5.820 11.327 1.00 0.00 C ATOM 615 C GLU B 21 5.661 -5.700 12.041 1.00 0.00 C ATOM 616 O GLU B 21 5.041 -6.716 12.365 1.00 0.00 O ATOM 617 CB GLU B 21 8.073 -6.424 12.282 1.00 0.00 C ATOM 618 CG GLU B 21 9.380 -6.787 11.564 1.00 0.00 C ATOM 619 CD GLU B 21 10.364 -7.470 12.526 1.00 0.00 C ATOM 620 OE1 GLU B 21 11.149 -6.759 13.199 1.00 0.00 O ATOM 621 OE2 GLU B 21 10.365 -8.721 12.614 1.00 0.00 O1- ATOM 0 H GLU B 21 8.396 -4.241 11.224 1.00 0.00 H new ATOM 0 HA GLU B 21 6.855 -6.478 10.475 1.00 0.00 H new ATOM 0 HB2 GLU B 21 8.286 -5.713 13.080 1.00 0.00 H new ATOM 0 HB3 GLU B 21 7.660 -7.317 12.752 1.00 0.00 H new ATOM 0 HG2 GLU B 21 9.167 -7.450 10.725 1.00 0.00 H new ATOM 0 HG3 GLU B 21 9.835 -5.887 11.151 1.00 0.00 H new ATOM 628 N ARG B 22 5.162 -4.473 12.249 1.00 0.00 N ATOM 629 CA ARG B 22 3.806 -4.187 12.746 1.00 0.00 C ATOM 630 C ARG B 22 2.709 -4.731 11.811 1.00 0.00 C ATOM 631 O ARG B 22 1.623 -5.086 12.283 1.00 0.00 O ATOM 632 CB ARG B 22 3.623 -2.666 12.916 1.00 0.00 C ATOM 633 CG ARG B 22 4.221 -2.081 14.209 1.00 0.00 C ATOM 634 CD ARG B 22 5.744 -2.188 14.371 1.00 0.00 C ATOM 635 NE ARG B 22 6.473 -1.473 13.306 1.00 0.00 N ATOM 636 CZ ARG B 22 7.764 -1.166 13.308 1.00 0.00 C ATOM 637 NH1 ARG B 22 8.580 -1.544 14.270 1.00 0.00 N1+ ATOM 638 NH2 ARG B 22 8.248 -0.462 12.312 1.00 0.00 N ATOM 0 H ARG B 22 5.705 -3.628 12.072 1.00 0.00 H new ATOM 0 HA ARG B 22 3.702 -4.693 13.706 1.00 0.00 H new ATOM 0 HB2 ARG B 22 4.077 -2.163 12.063 1.00 0.00 H new ATOM 0 HB3 ARG B 22 2.557 -2.438 12.890 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.945 -1.028 14.266 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.752 -2.580 15.057 1.00 0.00 H new ATOM 0 HD2 ARG B 22 6.033 -1.783 15.341 1.00 0.00 H new ATOM 0 HD3 ARG B 22 6.035 -3.238 14.365 1.00 0.00 H new ATOM 0 HE ARG B 22 5.933 -1.187 12.490 1.00 0.00 H new ATOM 0 HH11 ARG B 22 8.226 -2.094 15.052 1.00 0.00 H new ATOM 0 HH12 ARG B 22 9.566 -1.286 14.233 1.00 0.00 H new ATOM 0 HH21 ARG B 22 7.635 -0.161 11.555 1.00 0.00 H new ATOM 0 HH22 ARG B 22 9.238 -0.216 12.295 1.00 0.00 H new ATOM 652 N GLY B 23 2.978 -4.801 10.500 1.00 0.00 N ATOM 653 CA GLY B 23 2.037 -5.275 9.477 1.00 0.00 C ATOM 654 C GLY B 23 0.915 -4.279 9.179 1.00 0.00 C ATOM 655 O GLY B 23 0.869 -3.173 9.713 1.00 0.00 O ATOM 0 H GLY B 23 3.879 -4.522 10.112 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.584 -5.481 8.557 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.599 -6.218 9.805 1.00 0.00 H new ATOM 659 N HIS B 24 -0.014 -4.680 8.318 1.00 0.00 N ATOM 660 CA HIS B 24 -1.112 -3.834 7.832 1.00 0.00 C ATOM 661 C HIS B 24 -2.394 -4.643 7.545 1.00 0.00 C ATOM 662 O HIS B 24 -2.348 -5.859 7.334 1.00 0.00 O ATOM 663 CB HIS B 24 -0.619 -3.056 6.603 1.00 0.00 C ATOM 664 CG HIS B 24 -0.078 -3.934 5.510 1.00 0.00 C ATOM 665 ND1 HIS B 24 -0.844 -4.533 4.516 1.00 0.00 N ATOM 666 CD2 HIS B 24 1.239 -4.193 5.274 1.00 0.00 C ATOM 667 CE1 HIS B 24 0.036 -5.124 3.691 1.00 0.00 C ATOM 668 NE2 HIS B 24 1.295 -4.952 4.128 1.00 0.00 N ATOM 0 H HIS B 24 -0.030 -5.622 7.927 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.395 -3.127 8.612 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.442 -2.462 6.206 1.00 0.00 H new ATOM 0 HB3 HIS B 24 0.158 -2.357 6.914 1.00 0.00 H new ATOM 0 HD2 HIS B 24 2.077 -3.866 5.871 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.233 -5.665 2.796 1.00 0.00 H new ATOM 0 HE2 HIS B 24 2.140 -5.318 3.689 1.00 0.00 H new ATOM 676 N PHE B 25 -3.546 -3.964 7.562 1.00 0.00 N ATOM 677 CA PHE B 25 -4.868 -4.592 7.443 1.00 0.00 C ATOM 678 C PHE B 25 -5.292 -4.901 5.995 1.00 0.00 C ATOM 679 O PHE B 25 -6.196 -5.711 5.785 1.00 0.00 O ATOM 680 CB PHE B 25 -5.898 -3.720 8.181 1.00 0.00 C ATOM 681 CG PHE B 25 -5.945 -2.256 7.777 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.552 -1.871 6.566 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.401 -1.272 8.629 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.624 -0.511 6.211 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.493 0.088 8.283 1.00 0.00 C ATOM 686 CZ PHE B 25 -6.112 0.468 7.079 1.00 0.00 C ATOM 0 H PHE B 25 -3.588 -2.950 7.660 1.00 0.00 H new ATOM 0 HA PHE B 25 -4.813 -5.574 7.912 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.887 -4.151 8.025 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.691 -3.775 9.250 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.964 -2.622 5.908 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.914 -1.563 9.548 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.072 -0.220 5.272 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -5.088 0.841 8.943 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.194 1.514 6.821 1.00 0.00 H new ATOM 696 N TYR B 26 -4.645 -4.303 4.988 1.00 0.00 N ATOM 697 CA TYR B 26 -4.857 -4.631 3.573 1.00 0.00 C ATOM 698 C TYR B 26 -4.073 -5.901 3.175 1.00 0.00 C ATOM 699 O TYR B 26 -2.912 -5.843 2.768 1.00 0.00 O ATOM 700 CB TYR B 26 -4.510 -3.411 2.700 1.00 0.00 C ATOM 701 CG TYR B 26 -4.486 -3.713 1.211 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.681 -3.919 0.494 1.00 0.00 C ATOM 703 CD2 TYR B 26 -3.250 -3.880 0.562 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.633 -4.290 -0.866 1.00 0.00 C ATOM 705 CE2 TYR B 26 -3.192 -4.257 -0.786 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.387 -4.449 -1.515 1.00 0.00 C ATOM 707 OH TYR B 26 -4.340 -4.820 -2.825 1.00 0.00 O ATOM 0 H TYR B 26 -3.952 -3.569 5.134 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.909 -4.863 3.406 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.237 -2.621 2.890 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.535 -3.026 3.000 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.634 -3.793 0.986 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -2.334 -3.716 1.110 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.550 -4.453 -1.413 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.236 -4.401 -1.267 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.406 -4.929 -3.101 1.00 0.00 H new ATOM 717 N THR B 27 -4.718 -7.068 3.278 1.00 0.00 N ATOM 718 CA THR B 27 -4.149 -8.373 2.893 1.00 0.00 C ATOM 719 C THR B 27 -5.003 -8.989 1.771 1.00 0.00 C ATOM 720 O THR B 27 -5.985 -9.678 2.068 1.00 0.00 O ATOM 721 CB THR B 27 -3.971 -9.276 4.124 1.00 0.00 C ATOM 722 OG1 THR B 27 -5.166 -9.348 4.873 1.00 0.00 O ATOM 723 CG2 THR B 27 -2.864 -8.725 5.035 1.00 0.00 C ATOM 0 H THR B 27 -5.670 -7.138 3.638 1.00 0.00 H new ATOM 0 HA THR B 27 -3.145 -8.248 2.488 1.00 0.00 H new ATOM 0 HB THR B 27 -3.703 -10.270 3.766 1.00 0.00 H new ATOM 0 HG1 THR B 27 -5.924 -9.483 4.267 1.00 0.00 H new ATOM 0 HG21 THR B 27 -2.750 -9.375 5.902 1.00 0.00 H new ATOM 0 HG22 THR B 27 -1.924 -8.687 4.484 1.00 0.00 H new ATOM 0 HG23 THR B 27 -3.131 -7.722 5.366 1.00 0.00 H new ATOM 731 N PRO B 28 -4.686 -8.702 0.488 1.00 0.00 N ATOM 732 CA PRO B 28 -5.481 -9.095 -0.674 1.00 0.00 C ATOM 733 C PRO B 28 -5.246 -10.565 -1.063 1.00 0.00 C ATOM 734 O PRO B 28 -4.391 -11.252 -0.503 1.00 0.00 O ATOM 735 CB PRO B 28 -5.033 -8.144 -1.791 1.00 0.00 C ATOM 736 CG PRO B 28 -3.551 -7.964 -1.479 1.00 0.00 C ATOM 737 CD PRO B 28 -3.556 -7.894 0.045 1.00 0.00 C ATOM 0 HA PRO B 28 -6.550 -9.023 -0.473 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -5.192 -8.573 -2.780 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -5.574 -7.198 -1.763 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -2.952 -8.797 -1.848 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -3.146 -7.057 -1.928 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -2.621 -8.276 0.455 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.657 -6.864 0.387 1.00 0.00 H new