USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=11 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 5 GLN : amide:sc= -0.212 K(o=-0.21,f=-2.5!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -102:sc= 1.6 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0561 X(o=-0.056,f=-0.0016) USER MOD Single : A 18 ASN : amide:sc= -0.144 X(o=-0.14,f=-0.33) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : B 1 PHE N :NH3+ -160:sc= 0.492 (180deg=0.0906) USER MOD Single : B 3 ASN :FLIP amide:sc= -0.0569 F(o=-0.68,f=-0.057) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : B 5 HIS : no HE2:sc= -10.8! C(o=-11!,f=-17!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc=-0.000579 X(o=-0.00058,f=-0.097) USER MOD Single : B 26 TYR OH : rot 180:sc=-0.00772 USER MOD Single : B 27 THR OG1 : rot 54:sc= 0.0426 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -0.388 6.347 5.891 1.00 0.00 N ATOM 30 CA VAL A 3 0.519 6.206 4.711 1.00 0.00 C ATOM 31 C VAL A 3 1.959 6.504 5.137 1.00 0.00 C ATOM 32 O VAL A 3 2.903 6.013 4.550 1.00 0.00 O ATOM 33 CB VAL A 3 0.093 7.189 3.622 1.00 0.00 C ATOM 34 CG1 VAL A 3 0.940 6.968 2.361 1.00 0.00 C ATOM 35 CG2 VAL A 3 -1.387 6.967 3.295 1.00 0.00 C ATOM 0 HA VAL A 3 0.459 5.189 4.324 1.00 0.00 H new ATOM 0 HB VAL A 3 0.241 8.210 3.975 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.632 7.672 1.588 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.992 7.126 2.597 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.798 5.949 2.001 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.697 7.666 2.518 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.533 5.946 2.943 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.986 7.131 4.191 1.00 0.00 H new ATOM 45 N GLU A 4 2.130 7.303 6.163 1.00 0.00 N ATOM 46 CA GLU A 4 3.504 7.635 6.644 1.00 0.00 C ATOM 47 C GLU A 4 4.229 6.359 7.092 1.00 0.00 C ATOM 48 O GLU A 4 5.438 6.344 7.229 1.00 0.00 O ATOM 49 CB GLU A 4 3.403 8.597 7.830 1.00 0.00 C ATOM 50 CG GLU A 4 2.486 7.996 8.899 1.00 0.00 C ATOM 51 CD GLU A 4 2.989 8.390 10.288 1.00 0.00 C ATOM 52 OE1 GLU A 4 4.162 8.184 10.552 1.00 0.00 O ATOM 53 OE2 GLU A 4 2.192 8.891 11.065 1.00 0.00 O ATOM 0 H GLU A 4 1.373 7.740 6.688 1.00 0.00 H new ATOM 0 HA GLU A 4 4.064 8.099 5.832 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.393 8.782 8.247 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.012 9.559 7.499 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.465 8.350 8.757 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.463 6.910 8.804 1.00 0.00 H new ATOM 60 N GLN A 5 3.501 5.290 7.337 1.00 0.00 N ATOM 61 CA GLN A 5 4.130 4.011 7.793 1.00 0.00 C ATOM 62 C GLN A 5 5.336 3.637 6.914 1.00 0.00 C ATOM 63 O GLN A 5 6.445 3.516 7.401 1.00 0.00 O ATOM 64 CB GLN A 5 3.090 2.891 7.719 1.00 0.00 C ATOM 65 CG GLN A 5 3.655 1.622 8.359 1.00 0.00 C ATOM 66 CD GLN A 5 3.390 1.646 9.866 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.467 2.291 10.323 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.168 0.966 10.662 1.00 0.00 N ATOM 0 H GLN A 5 2.486 5.253 7.238 1.00 0.00 H new ATOM 0 HA GLN A 5 4.480 4.144 8.817 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.178 3.194 8.233 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.822 2.698 6.680 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.194 0.741 7.912 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.726 1.552 8.169 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.943 0.425 10.278 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.002 0.976 11.668 1.00 0.00 H new ATOM 77 N CYS A 6 5.126 3.437 5.635 1.00 0.00 N ATOM 78 CA CYS A 6 6.264 3.050 4.744 1.00 0.00 C ATOM 79 C CYS A 6 6.593 4.189 3.767 1.00 0.00 C ATOM 80 O CYS A 6 7.399 4.016 2.870 1.00 0.00 O ATOM 81 CB CYS A 6 5.899 1.798 3.930 1.00 0.00 C ATOM 82 SG CYS A 6 4.994 0.593 4.942 1.00 0.00 S ATOM 0 H CYS A 6 4.221 3.524 5.172 1.00 0.00 H new ATOM 0 HA CYS A 6 7.130 2.845 5.374 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.291 2.084 3.072 1.00 0.00 H new ATOM 0 HB3 CYS A 6 6.807 1.339 3.539 1.00 0.00 H new ATOM 87 N CYS A 7 5.989 5.345 3.920 1.00 0.00 N ATOM 88 CA CYS A 7 6.282 6.472 2.986 1.00 0.00 C ATOM 89 C CYS A 7 7.689 7.012 3.265 1.00 0.00 C ATOM 90 O CYS A 7 8.350 7.526 2.381 1.00 0.00 O ATOM 91 CB CYS A 7 5.248 7.593 3.189 1.00 0.00 C ATOM 92 SG CYS A 7 4.087 7.628 1.796 1.00 0.00 S ATOM 0 H CYS A 7 5.308 5.553 4.650 1.00 0.00 H new ATOM 0 HA CYS A 7 6.228 6.115 1.957 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.706 7.434 4.121 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.754 8.554 3.275 1.00 0.00 H new ATOM 97 N THR A 8 8.149 6.902 4.488 1.00 0.00 N ATOM 98 CA THR A 8 9.511 7.411 4.828 1.00 0.00 C ATOM 99 C THR A 8 10.568 6.387 4.405 1.00 0.00 C ATOM 100 O THR A 8 11.508 6.711 3.705 1.00 0.00 O ATOM 101 CB THR A 8 9.605 7.648 6.338 1.00 0.00 C ATOM 102 OG1 THR A 8 8.342 8.076 6.828 1.00 0.00 O ATOM 103 CG2 THR A 8 10.658 8.720 6.623 1.00 0.00 C ATOM 0 H THR A 8 7.638 6.481 5.264 1.00 0.00 H new ATOM 0 HA THR A 8 9.687 8.348 4.300 1.00 0.00 H new ATOM 0 HB THR A 8 9.891 6.721 6.835 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.400 8.226 7.795 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.724 8.888 7.698 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.626 8.388 6.247 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.375 9.649 6.127 1.00 0.00 H new ATOM 111 N SER A 9 10.424 5.157 4.832 1.00 0.00 N ATOM 112 CA SER A 9 11.422 4.113 4.459 1.00 0.00 C ATOM 113 C SER A 9 10.706 2.895 3.871 1.00 0.00 C ATOM 114 O SER A 9 9.501 2.886 3.713 1.00 0.00 O ATOM 115 CB SER A 9 12.205 3.690 5.703 1.00 0.00 C ATOM 116 OG SER A 9 13.519 3.302 5.319 1.00 0.00 O ATOM 0 H SER A 9 9.658 4.833 5.422 1.00 0.00 H new ATOM 0 HA SER A 9 12.106 4.521 3.715 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.250 4.513 6.416 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.700 2.863 6.202 1.00 0.00 H new ATOM 0 HG SER A 9 14.025 3.032 6.113 1.00 0.00 H new ATOM 122 N ILE A 10 11.449 1.872 3.545 1.00 0.00 N ATOM 123 CA ILE A 10 10.840 0.642 2.963 1.00 0.00 C ATOM 124 C ILE A 10 10.351 -0.254 4.118 1.00 0.00 C ATOM 125 O ILE A 10 11.042 -0.426 5.105 1.00 0.00 O ATOM 126 CB ILE A 10 11.913 -0.049 2.059 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.400 -0.174 0.620 1.00 0.00 C ATOM 128 CG2 ILE A 10 12.304 -1.443 2.546 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.100 -0.983 0.583 1.00 0.00 C ATOM 0 H ILE A 10 12.462 1.836 3.658 1.00 0.00 H new ATOM 0 HA ILE A 10 9.975 0.862 2.338 1.00 0.00 H new ATOM 0 HB ILE A 10 12.796 0.589 2.107 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.230 0.818 0.201 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.154 -0.658 -0.001 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.051 -1.866 1.875 1.00 0.00 H new ATOM 0 HG22 ILE A 10 12.717 -1.374 3.552 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.423 -2.084 2.559 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.750 -1.062 -0.446 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.281 -1.981 0.982 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.343 -0.483 1.187 1.00 0.00 H new ATOM 141 N CYS A 11 9.171 -0.818 4.003 1.00 0.00 N ATOM 142 CA CYS A 11 8.654 -1.690 5.100 1.00 0.00 C ATOM 143 C CYS A 11 8.334 -3.092 4.554 1.00 0.00 C ATOM 144 O CYS A 11 8.804 -3.483 3.502 1.00 0.00 O ATOM 145 CB CYS A 11 7.401 -1.042 5.726 1.00 0.00 C ATOM 146 SG CYS A 11 5.972 -1.136 4.612 1.00 0.00 S ATOM 0 H CYS A 11 8.549 -0.712 3.201 1.00 0.00 H new ATOM 0 HA CYS A 11 9.416 -1.794 5.873 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.164 -1.541 6.666 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.610 0.001 5.963 1.00 0.00 H new ATOM 151 N SER A 12 7.521 -3.835 5.262 1.00 0.00 N ATOM 152 CA SER A 12 7.143 -5.199 4.797 1.00 0.00 C ATOM 153 C SER A 12 5.665 -5.191 4.400 1.00 0.00 C ATOM 154 O SER A 12 4.844 -4.577 5.059 1.00 0.00 O ATOM 155 CB SER A 12 7.371 -6.206 5.927 1.00 0.00 C ATOM 156 OG SER A 12 7.848 -7.427 5.378 1.00 0.00 O ATOM 0 H SER A 12 7.102 -3.551 6.147 1.00 0.00 H new ATOM 0 HA SER A 12 7.753 -5.484 3.940 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.091 -5.810 6.643 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.442 -6.377 6.471 1.00 0.00 H new ATOM 0 HG SER A 12 7.117 -8.079 5.347 1.00 0.00 H new ATOM 162 N LEU A 13 5.320 -5.857 3.328 1.00 0.00 N ATOM 163 CA LEU A 13 3.896 -5.880 2.879 1.00 0.00 C ATOM 164 C LEU A 13 3.019 -6.620 3.904 1.00 0.00 C ATOM 165 O LEU A 13 1.806 -6.540 3.856 1.00 0.00 O ATOM 166 CB LEU A 13 3.810 -6.574 1.511 1.00 0.00 C ATOM 167 CG LEU A 13 2.865 -5.808 0.570 1.00 0.00 C ATOM 168 CD1 LEU A 13 1.461 -5.748 1.171 1.00 0.00 C ATOM 169 CD2 LEU A 13 3.382 -4.383 0.354 1.00 0.00 C ATOM 0 H LEU A 13 5.965 -6.387 2.743 1.00 0.00 H new ATOM 0 HA LEU A 13 3.530 -4.857 2.794 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.803 -6.635 1.066 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.454 -7.596 1.638 1.00 0.00 H new ATOM 0 HG LEU A 13 2.828 -6.330 -0.386 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.800 -5.204 0.497 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.082 -6.760 1.312 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.499 -5.237 2.133 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.706 -3.848 -0.314 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.431 -3.865 1.312 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.377 -4.420 -0.090 1.00 0.00 H new ATOM 181 N TYR A 14 3.610 -7.331 4.835 1.00 0.00 N ATOM 182 CA TYR A 14 2.794 -8.055 5.856 1.00 0.00 C ATOM 183 C TYR A 14 1.941 -7.054 6.653 1.00 0.00 C ATOM 184 O TYR A 14 0.958 -7.423 7.267 1.00 0.00 O ATOM 185 CB TYR A 14 3.722 -8.807 6.812 1.00 0.00 C ATOM 186 CG TYR A 14 4.640 -9.705 6.022 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.107 -10.673 5.164 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.026 -9.570 6.150 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.961 -11.507 4.433 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.882 -10.403 5.420 1.00 0.00 C ATOM 191 CZ TYR A 14 6.348 -11.372 4.560 1.00 0.00 C ATOM 192 OH TYR A 14 7.192 -12.193 3.841 1.00 0.00 O ATOM 0 H TYR A 14 4.620 -7.440 4.930 1.00 0.00 H new ATOM 0 HA TYR A 14 2.137 -8.763 5.351 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.306 -8.099 7.400 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.135 -9.398 7.515 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.037 -10.777 5.066 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.436 -8.822 6.813 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.550 -12.255 3.771 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.952 -10.299 5.519 1.00 0.00 H new ATOM 0 HH TYR A 14 8.123 -11.965 4.046 1.00 0.00 H new ATOM 202 N GLN A 15 2.312 -5.795 6.650 1.00 0.00 N ATOM 203 CA GLN A 15 1.526 -4.774 7.408 1.00 0.00 C ATOM 204 C GLN A 15 0.418 -4.202 6.517 1.00 0.00 C ATOM 205 O GLN A 15 -0.695 -3.992 6.958 1.00 0.00 O ATOM 206 CB GLN A 15 2.457 -3.642 7.845 1.00 0.00 C ATOM 207 CG GLN A 15 3.335 -4.119 9.006 1.00 0.00 C ATOM 208 CD GLN A 15 4.717 -3.473 8.902 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.369 -3.566 7.880 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.195 -2.816 9.923 1.00 0.00 N ATOM 0 H GLN A 15 3.126 -5.432 6.154 1.00 0.00 H new ATOM 0 HA GLN A 15 1.077 -5.243 8.283 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.081 -3.328 7.009 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.873 -2.774 8.150 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.871 -3.858 9.957 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.427 -5.205 8.983 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.648 -2.738 10.780 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.115 -2.381 9.864 1.00 0.00 H new ATOM 219 N LEU A 16 0.720 -3.942 5.271 1.00 0.00 N ATOM 220 CA LEU A 16 -0.308 -3.376 4.344 1.00 0.00 C ATOM 221 C LEU A 16 -1.424 -4.402 4.107 1.00 0.00 C ATOM 222 O LEU A 16 -2.524 -4.049 3.732 1.00 0.00 O ATOM 223 CB LEU A 16 0.358 -3.021 3.009 1.00 0.00 C ATOM 224 CG LEU A 16 0.534 -1.507 2.894 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.363 -1.197 1.648 1.00 0.00 C ATOM 226 CD2 LEU A 16 -0.842 -0.833 2.783 1.00 0.00 C ATOM 0 H LEU A 16 1.637 -4.098 4.853 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.741 -2.480 4.789 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.327 -3.514 2.935 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.250 -3.388 2.182 1.00 0.00 H new ATOM 0 HG LEU A 16 1.044 -1.127 3.779 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.494 -0.119 1.557 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.339 -1.675 1.732 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.848 -1.576 0.765 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.713 0.246 2.701 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.359 -1.205 1.898 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.432 -1.062 3.671 1.00 0.00 H new ATOM 238 N GLU A 17 -1.152 -5.668 4.318 1.00 0.00 N ATOM 239 CA GLU A 17 -2.197 -6.717 4.103 1.00 0.00 C ATOM 240 C GLU A 17 -3.413 -6.451 4.999 1.00 0.00 C ATOM 241 O GLU A 17 -4.493 -6.952 4.745 1.00 0.00 O ATOM 242 CB GLU A 17 -1.613 -8.092 4.437 1.00 0.00 C ATOM 243 CG GLU A 17 -2.367 -9.183 3.661 1.00 0.00 C ATOM 244 CD GLU A 17 -1.442 -9.814 2.616 1.00 0.00 C ATOM 245 OE1 GLU A 17 -0.259 -9.923 2.889 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.934 -10.179 1.561 1.00 0.00 O ATOM 0 H GLU A 17 -0.247 -6.020 4.631 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.513 -6.691 3.060 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.554 -8.118 4.182 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.688 -8.278 5.508 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.727 -9.948 4.349 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.243 -8.755 3.173 1.00 0.00 H new ATOM 253 N ASN A 18 -3.254 -5.667 6.040 1.00 0.00 N ATOM 254 CA ASN A 18 -4.406 -5.371 6.942 1.00 0.00 C ATOM 255 C ASN A 18 -5.069 -4.057 6.518 1.00 0.00 C ATOM 256 O ASN A 18 -5.634 -3.351 7.332 1.00 0.00 O ATOM 257 CB ASN A 18 -3.905 -5.250 8.382 1.00 0.00 C ATOM 258 CG ASN A 18 -5.068 -5.489 9.347 1.00 0.00 C ATOM 259 OD1 ASN A 18 -5.730 -4.556 9.761 1.00 0.00 O ATOM 260 ND2 ASN A 18 -5.344 -6.706 9.728 1.00 0.00 N ATOM 0 H ASN A 18 -2.375 -5.221 6.301 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.135 -6.179 6.876 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -3.112 -5.975 8.565 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.478 -4.261 8.548 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.115 -6.876 10.373 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.788 -7.488 9.380 1.00 0.00 H new ATOM 267 N TYR A 19 -5.011 -3.729 5.252 1.00 0.00 N ATOM 268 CA TYR A 19 -5.640 -2.466 4.764 1.00 0.00 C ATOM 269 C TYR A 19 -6.923 -2.789 3.977 1.00 0.00 C ATOM 270 O TYR A 19 -7.486 -1.928 3.327 1.00 0.00 O ATOM 271 CB TYR A 19 -4.655 -1.733 3.847 1.00 0.00 C ATOM 272 CG TYR A 19 -3.765 -0.821 4.668 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.100 -1.313 5.800 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.603 0.517 4.289 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.278 -0.465 6.553 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.780 1.364 5.042 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.117 0.872 6.174 1.00 0.00 C ATOM 278 OH TYR A 19 -1.306 1.707 6.915 1.00 0.00 O ATOM 0 H TYR A 19 -4.552 -4.286 4.532 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.891 -1.836 5.617 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.047 -2.455 3.302 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.201 -1.151 3.104 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.222 -2.346 6.091 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.113 0.896 3.416 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.768 -0.843 7.427 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.656 2.396 4.750 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.304 2.601 6.514 1.00 0.00 H new ATOM 288 N CYS A 20 -7.389 -4.019 4.027 1.00 0.00 N ATOM 289 CA CYS A 20 -8.630 -4.389 3.279 1.00 0.00 C ATOM 290 C CYS A 20 -9.846 -4.293 4.209 1.00 0.00 C ATOM 291 O CYS A 20 -10.766 -5.086 4.118 1.00 0.00 O ATOM 292 CB CYS A 20 -8.499 -5.825 2.772 1.00 0.00 C ATOM 293 SG CYS A 20 -7.010 -5.975 1.755 1.00 0.00 S ATOM 0 H CYS A 20 -6.961 -4.780 4.555 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.763 -3.707 2.439 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.448 -6.516 3.614 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.379 -6.097 2.189 1.00 0.00 H new ATOM 298 N ASN A 21 -9.857 -3.334 5.100 1.00 0.00 N ATOM 299 CA ASN A 21 -11.011 -3.188 6.036 1.00 0.00 C ATOM 300 C ASN A 21 -12.147 -2.440 5.337 1.00 0.00 C ATOM 301 O ASN A 21 -11.878 -1.395 4.766 1.00 0.00 O ATOM 302 CB ASN A 21 -10.567 -2.407 7.275 1.00 0.00 C ATOM 303 CG ASN A 21 -9.506 -3.209 8.031 1.00 0.00 C ATOM 304 OD1 ASN A 21 -9.695 -4.377 8.308 1.00 0.00 O ATOM 305 ND2 ASN A 21 -8.391 -2.628 8.378 1.00 0.00 N ATOM 306 OXT ASN A 21 -13.266 -2.924 5.383 1.00 0.00 O ATOM 0 H ASN A 21 -9.115 -2.645 5.219 1.00 0.00 H new ATOM 0 HA ASN A 21 -11.362 -4.175 6.337 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -10.165 -1.437 6.982 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -11.422 -2.215 7.922 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.677 -3.154 8.882 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.233 -1.648 8.145 1.00 0.00 H new ATOM 314 N PHE B 1 6.277 -3.428 -4.213 1.00 0.00 N ATOM 315 CA PHE B 1 6.247 -3.060 -2.761 1.00 0.00 C ATOM 316 C PHE B 1 7.032 -4.076 -1.924 1.00 0.00 C ATOM 317 O PHE B 1 7.348 -3.816 -0.777 1.00 0.00 O ATOM 318 CB PHE B 1 4.803 -2.987 -2.241 1.00 0.00 C ATOM 319 CG PHE B 1 3.991 -4.153 -2.751 1.00 0.00 C ATOM 320 CD1 PHE B 1 4.266 -5.449 -2.305 1.00 0.00 C ATOM 321 CD2 PHE B 1 2.960 -3.930 -3.670 1.00 0.00 C ATOM 322 CE1 PHE B 1 3.507 -6.525 -2.780 1.00 0.00 C ATOM 323 CE2 PHE B 1 2.204 -5.004 -4.143 1.00 0.00 C ATOM 324 CZ PHE B 1 2.475 -6.300 -3.698 1.00 0.00 C ATOM 0 H1 PHE B 1 6.051 -2.591 -4.788 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.225 -3.774 -4.464 1.00 0.00 H new ATOM 0 H3 PHE B 1 5.576 -4.174 -4.397 1.00 0.00 H new ATOM 0 HA PHE B 1 6.712 -2.079 -2.665 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.804 -2.987 -1.151 1.00 0.00 H new ATOM 0 HB3 PHE B 1 4.344 -2.051 -2.559 1.00 0.00 H new ATOM 0 HD1 PHE B 1 5.062 -5.620 -1.596 1.00 0.00 H new ATOM 0 HD2 PHE B 1 2.749 -2.928 -4.013 1.00 0.00 H new ATOM 0 HE1 PHE B 1 3.718 -7.528 -2.438 1.00 0.00 H new ATOM 0 HE2 PHE B 1 1.409 -4.833 -4.854 1.00 0.00 H new ATOM 0 HZ PHE B 1 1.887 -7.129 -4.063 1.00 0.00 H new ATOM 336 N VAL B 2 7.365 -5.228 -2.471 1.00 0.00 N ATOM 337 CA VAL B 2 8.142 -6.234 -1.682 1.00 0.00 C ATOM 338 C VAL B 2 9.481 -5.609 -1.283 1.00 0.00 C ATOM 339 O VAL B 2 9.996 -5.842 -0.207 1.00 0.00 O ATOM 340 CB VAL B 2 8.378 -7.485 -2.534 1.00 0.00 C ATOM 341 CG1 VAL B 2 9.110 -8.542 -1.703 1.00 0.00 C ATOM 342 CG2 VAL B 2 7.029 -8.048 -2.993 1.00 0.00 C ATOM 0 H VAL B 2 7.132 -5.509 -3.423 1.00 0.00 H new ATOM 0 HA VAL B 2 7.588 -6.521 -0.788 1.00 0.00 H new ATOM 0 HB VAL B 2 8.982 -7.223 -3.402 1.00 0.00 H new ATOM 0 HG11 VAL B 2 9.277 -9.431 -2.311 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.069 -8.144 -1.371 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.506 -8.804 -0.834 1.00 0.00 H new ATOM 0 HG21 VAL B 2 7.194 -8.938 -3.600 1.00 0.00 H new ATOM 0 HG22 VAL B 2 6.428 -8.309 -2.122 1.00 0.00 H new ATOM 0 HG23 VAL B 2 6.504 -7.298 -3.585 1.00 0.00 H new ATOM 352 N ASN B 3 10.025 -4.792 -2.147 1.00 0.00 N ATOM 353 CA ASN B 3 11.312 -4.109 -1.841 1.00 0.00 C ATOM 354 C ASN B 3 11.355 -2.757 -2.566 1.00 0.00 C ATOM 355 O ASN B 3 12.414 -2.205 -2.797 1.00 0.00 O ATOM 356 CB ASN B 3 12.484 -4.978 -2.299 1.00 0.00 C ATOM 357 CG ASN B 3 12.321 -5.319 -3.781 1.00 0.00 C ATOM 358 OD1 ASN B 3 11.474 -6.247 -4.136 1.00 0.00 O flip ATOM 359 ND2 ASN B 3 12.971 -4.736 -4.625 1.00 0.00 N flip ATOM 0 H ASN B 3 9.627 -4.568 -3.059 1.00 0.00 H new ATOM 0 HA ASN B 3 11.389 -3.948 -0.766 1.00 0.00 H new ATOM 0 HB2 ASN B 3 13.425 -4.452 -2.138 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.525 -5.893 -1.707 1.00 0.00 H new ATOM 0 HD21 ASN B 3 13.633 -4.011 -4.348 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.855 -4.971 -5.611 1.00 0.00 H new ATOM 366 N GLN B 4 10.209 -2.214 -2.917 1.00 0.00 N ATOM 367 CA GLN B 4 10.182 -0.897 -3.613 1.00 0.00 C ATOM 368 C GLN B 4 9.823 0.184 -2.581 1.00 0.00 C ATOM 369 O GLN B 4 10.690 0.664 -1.891 1.00 0.00 O ATOM 370 CB GLN B 4 9.158 -0.937 -4.755 1.00 0.00 C ATOM 371 CG GLN B 4 9.656 -1.884 -5.847 1.00 0.00 C ATOM 372 CD GLN B 4 8.916 -1.590 -7.154 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.757 -1.226 -7.139 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.540 -1.733 -8.289 1.00 0.00 N ATOM 0 H GLN B 4 9.294 -2.632 -2.748 1.00 0.00 H new ATOM 0 HA GLN B 4 11.155 -0.669 -4.048 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.191 -1.272 -4.380 1.00 0.00 H new ATOM 0 HB3 GLN B 4 9.012 0.063 -5.163 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.730 -1.760 -5.989 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.491 -2.919 -5.548 1.00 0.00 H new ATOM 0 HE21 GLN B 4 10.513 -2.039 -8.301 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.055 -1.539 -9.165 1.00 0.00 H new ATOM 383 N HIS B 5 8.563 0.551 -2.451 1.00 0.00 N ATOM 384 CA HIS B 5 8.164 1.579 -1.436 1.00 0.00 C ATOM 385 C HIS B 5 6.658 1.833 -1.548 1.00 0.00 C ATOM 386 O HIS B 5 6.021 1.404 -2.490 1.00 0.00 O ATOM 387 CB HIS B 5 8.934 2.889 -1.658 1.00 0.00 C ATOM 388 CG HIS B 5 10.078 2.968 -0.676 1.00 0.00 C ATOM 389 ND1 HIS B 5 11.398 3.075 -1.091 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.122 2.903 0.696 1.00 0.00 C ATOM 391 CE1 HIS B 5 12.170 3.066 0.011 1.00 0.00 C ATOM 392 NE2 HIS B 5 11.443 2.970 1.123 1.00 0.00 N ATOM 0 H HIS B 5 7.794 0.179 -3.008 1.00 0.00 H new ATOM 0 HA HIS B 5 8.404 1.208 -0.440 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.313 2.933 -2.679 1.00 0.00 H new ATOM 0 HB3 HIS B 5 8.268 3.742 -1.528 1.00 0.00 H new ATOM 0 HD1 HIS B 5 11.723 3.147 -2.055 1.00 0.00 H new ATOM 0 HD2 HIS B 5 9.262 2.814 1.343 1.00 0.00 H new ATOM 0 HE1 HIS B 5 13.248 3.129 -0.004 1.00 0.00 H new ATOM 400 N LEU B 6 6.087 2.522 -0.592 1.00 0.00 N ATOM 401 CA LEU B 6 4.619 2.801 -0.639 1.00 0.00 C ATOM 402 C LEU B 6 4.374 4.295 -0.420 1.00 0.00 C ATOM 403 O LEU B 6 4.128 4.734 0.688 1.00 0.00 O ATOM 404 CB LEU B 6 3.876 2.011 0.460 1.00 0.00 C ATOM 405 CG LEU B 6 4.331 0.535 0.547 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.420 -0.105 -0.850 1.00 0.00 C ATOM 407 CD2 LEU B 6 5.688 0.442 1.266 1.00 0.00 C ATOM 0 H LEU B 6 6.574 2.903 0.219 1.00 0.00 H new ATOM 0 HA LEU B 6 4.244 2.494 -1.615 1.00 0.00 H new ATOM 0 HB2 LEU B 6 4.040 2.495 1.423 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.804 2.045 0.265 1.00 0.00 H new ATOM 0 HG LEU B 6 3.586 -0.017 1.120 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.742 -1.142 -0.755 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.441 -0.071 -1.329 1.00 0.00 H new ATOM 0 HD13 LEU B 6 5.140 0.445 -1.457 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.999 -0.601 1.322 1.00 0.00 H new ATOM 0 HD22 LEU B 6 6.433 1.014 0.713 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.594 0.847 2.274 1.00 0.00 H new ATOM 419 N CYS B 7 4.430 5.075 -1.469 1.00 0.00 N ATOM 420 CA CYS B 7 4.188 6.538 -1.327 1.00 0.00 C ATOM 421 C CYS B 7 3.727 7.115 -2.667 1.00 0.00 C ATOM 422 O CYS B 7 4.204 6.729 -3.718 1.00 0.00 O ATOM 423 CB CYS B 7 5.481 7.231 -0.877 1.00 0.00 C ATOM 424 SG CYS B 7 5.100 8.551 0.308 1.00 0.00 S ATOM 0 H CYS B 7 4.633 4.760 -2.417 1.00 0.00 H new ATOM 0 HA CYS B 7 3.412 6.707 -0.580 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.153 6.504 -0.420 1.00 0.00 H new ATOM 0 HB3 CYS B 7 6.000 7.646 -1.741 1.00 0.00 H new ATOM 429 N GLY B 8 2.791 8.031 -2.632 1.00 0.00 N ATOM 430 CA GLY B 8 2.280 8.637 -3.894 1.00 0.00 C ATOM 431 C GLY B 8 1.277 7.679 -4.540 1.00 0.00 C ATOM 432 O GLY B 8 0.162 7.528 -4.075 1.00 0.00 O ATOM 0 H GLY B 8 2.359 8.385 -1.778 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.804 9.595 -3.685 1.00 0.00 H new ATOM 0 HA3 GLY B 8 3.106 8.834 -4.578 1.00 0.00 H new ATOM 436 N SER B 9 1.669 7.025 -5.603 1.00 0.00 N ATOM 437 CA SER B 9 0.750 6.067 -6.285 1.00 0.00 C ATOM 438 C SER B 9 1.226 4.628 -6.056 1.00 0.00 C ATOM 439 O SER B 9 0.499 3.689 -6.308 1.00 0.00 O ATOM 440 CB SER B 9 0.725 6.359 -7.784 1.00 0.00 C ATOM 441 OG SER B 9 1.943 5.916 -8.370 1.00 0.00 O ATOM 0 H SER B 9 2.591 7.114 -6.030 1.00 0.00 H new ATOM 0 HA SER B 9 -0.252 6.183 -5.872 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.121 5.854 -8.250 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.593 7.427 -7.956 1.00 0.00 H new ATOM 0 HG SER B 9 1.929 6.101 -9.332 1.00 0.00 H new ATOM 447 N HIS B 10 2.436 4.441 -5.581 1.00 0.00 N ATOM 448 CA HIS B 10 2.945 3.059 -5.338 1.00 0.00 C ATOM 449 C HIS B 10 2.109 2.397 -4.244 1.00 0.00 C ATOM 450 O HIS B 10 1.868 1.205 -4.272 1.00 0.00 O ATOM 451 CB HIS B 10 4.405 3.126 -4.894 1.00 0.00 C ATOM 452 CG HIS B 10 5.248 3.627 -6.032 1.00 0.00 C ATOM 453 ND1 HIS B 10 5.314 2.969 -7.250 1.00 0.00 N ATOM 454 CD2 HIS B 10 6.065 4.723 -6.155 1.00 0.00 C ATOM 455 CE1 HIS B 10 6.144 3.668 -8.046 1.00 0.00 C ATOM 456 NE2 HIS B 10 6.630 4.747 -7.427 1.00 0.00 N ATOM 0 H HIS B 10 3.091 5.189 -5.352 1.00 0.00 H new ATOM 0 HA HIS B 10 2.871 2.476 -6.256 1.00 0.00 H new ATOM 0 HB2 HIS B 10 4.505 3.787 -4.033 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.747 2.140 -4.580 1.00 0.00 H new ATOM 0 HD2 HIS B 10 6.243 5.456 -5.382 1.00 0.00 H new ATOM 0 HE1 HIS B 10 6.387 3.390 -9.061 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.276 5.440 -7.805 1.00 0.00 H new ATOM 464 N LEU B 11 1.660 3.167 -3.285 1.00 0.00 N ATOM 465 CA LEU B 11 0.834 2.593 -2.187 1.00 0.00 C ATOM 466 C LEU B 11 -0.474 2.056 -2.778 1.00 0.00 C ATOM 467 O LEU B 11 -0.818 0.911 -2.588 1.00 0.00 O ATOM 468 CB LEU B 11 0.536 3.685 -1.142 1.00 0.00 C ATOM 469 CG LEU B 11 -0.419 3.158 -0.057 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.214 1.970 0.669 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.702 4.269 0.955 1.00 0.00 C ATOM 0 H LEU B 11 1.832 4.170 -3.218 1.00 0.00 H new ATOM 0 HA LEU B 11 1.372 1.779 -1.701 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.467 4.019 -0.683 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.094 4.552 -1.632 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.348 2.838 -0.529 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.470 1.605 1.435 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.417 1.173 -0.046 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.147 2.284 1.136 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.379 3.897 1.724 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.233 4.587 1.417 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.162 5.116 0.446 1.00 0.00 H new ATOM 483 N VAL B 12 -1.203 2.884 -3.487 1.00 0.00 N ATOM 484 CA VAL B 12 -2.504 2.441 -4.091 1.00 0.00 C ATOM 485 C VAL B 12 -2.312 1.161 -4.918 1.00 0.00 C ATOM 486 O VAL B 12 -3.039 0.196 -4.761 1.00 0.00 O ATOM 487 CB VAL B 12 -3.049 3.547 -5.002 1.00 0.00 C ATOM 488 CG1 VAL B 12 -4.479 3.198 -5.422 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.055 4.884 -4.252 1.00 0.00 C ATOM 0 H VAL B 12 -0.953 3.855 -3.676 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.207 2.238 -3.283 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.414 3.631 -5.884 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.870 3.983 -6.070 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.479 2.250 -5.960 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.108 3.113 -4.536 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.443 5.666 -4.905 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.687 4.802 -3.368 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.039 5.136 -3.949 1.00 0.00 H new ATOM 499 N GLU B 13 -1.344 1.151 -5.798 1.00 0.00 N ATOM 500 CA GLU B 13 -1.099 -0.053 -6.649 1.00 0.00 C ATOM 501 C GLU B 13 -0.798 -1.266 -5.759 1.00 0.00 C ATOM 502 O GLU B 13 -1.101 -2.392 -6.112 1.00 0.00 O ATOM 503 CB GLU B 13 0.097 0.218 -7.576 1.00 0.00 C ATOM 504 CG GLU B 13 -0.392 0.404 -9.015 1.00 0.00 C ATOM 505 CD GLU B 13 -0.297 -0.928 -9.763 1.00 0.00 C ATOM 506 OE1 GLU B 13 -1.058 -1.824 -9.435 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.538 -1.030 -10.647 1.00 0.00 O ATOM 0 H GLU B 13 -0.708 1.931 -5.965 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.986 -0.262 -7.247 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.630 1.110 -7.246 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.802 -0.612 -7.526 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.422 0.762 -9.017 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.209 1.160 -9.520 1.00 0.00 H new ATOM 514 N ALA B 14 -0.206 -1.044 -4.614 1.00 0.00 N ATOM 515 CA ALA B 14 0.117 -2.179 -3.701 1.00 0.00 C ATOM 516 C ALA B 14 -1.168 -2.698 -3.048 1.00 0.00 C ATOM 517 O ALA B 14 -1.282 -3.869 -2.747 1.00 0.00 O ATOM 518 CB ALA B 14 1.089 -1.707 -2.617 1.00 0.00 C ATOM 0 H ALA B 14 0.068 -0.123 -4.272 1.00 0.00 H new ATOM 0 HA ALA B 14 0.579 -2.982 -4.275 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.323 -2.538 -1.952 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.006 -1.346 -3.083 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.631 -0.901 -2.044 1.00 0.00 H new ATOM 524 N LEU B 15 -2.137 -1.840 -2.832 1.00 0.00 N ATOM 525 CA LEU B 15 -3.413 -2.297 -2.201 1.00 0.00 C ATOM 526 C LEU B 15 -4.170 -3.192 -3.183 1.00 0.00 C ATOM 527 O LEU B 15 -4.772 -4.179 -2.801 1.00 0.00 O ATOM 528 CB LEU B 15 -4.301 -1.092 -1.853 1.00 0.00 C ATOM 529 CG LEU B 15 -3.501 -0.037 -1.084 1.00 0.00 C ATOM 530 CD1 LEU B 15 -4.405 1.150 -0.763 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.970 -0.626 0.223 1.00 0.00 C ATOM 0 H LEU B 15 -2.099 -0.848 -3.065 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.174 -2.846 -1.290 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -4.705 -0.655 -2.766 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -5.150 -1.420 -1.254 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.662 0.287 -1.700 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.837 1.902 -0.215 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.780 1.583 -1.690 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -5.244 0.814 -0.154 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.403 0.134 0.761 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.806 -0.958 0.839 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.322 -1.474 0.003 1.00 0.00 H new ATOM 543 N GLU B 16 -4.151 -2.844 -4.444 1.00 0.00 N ATOM 544 CA GLU B 16 -4.878 -3.659 -5.463 1.00 0.00 C ATOM 545 C GLU B 16 -4.129 -4.970 -5.716 1.00 0.00 C ATOM 546 O GLU B 16 -4.726 -5.976 -6.053 1.00 0.00 O ATOM 547 CB GLU B 16 -4.973 -2.867 -6.771 1.00 0.00 C ATOM 548 CG GLU B 16 -6.246 -3.269 -7.521 1.00 0.00 C ATOM 549 CD GLU B 16 -6.814 -2.052 -8.255 1.00 0.00 C ATOM 550 OE1 GLU B 16 -6.028 -1.244 -8.720 1.00 0.00 O ATOM 551 OE2 GLU B 16 -8.027 -1.949 -8.340 1.00 0.00 O ATOM 0 H GLU B 16 -3.662 -2.028 -4.813 1.00 0.00 H new ATOM 0 HA GLU B 16 -5.879 -3.885 -5.094 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -4.985 -1.798 -6.561 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -4.097 -3.061 -7.390 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -6.025 -4.065 -8.232 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -6.984 -3.662 -6.821 1.00 0.00 H new ATOM 558 N LEU B 17 -2.830 -4.965 -5.562 1.00 0.00 N ATOM 559 CA LEU B 17 -2.040 -6.210 -5.801 1.00 0.00 C ATOM 560 C LEU B 17 -2.191 -7.158 -4.606 1.00 0.00 C ATOM 561 O LEU B 17 -2.098 -8.363 -4.748 1.00 0.00 O ATOM 562 CB LEU B 17 -0.561 -5.844 -5.994 1.00 0.00 C ATOM 563 CG LEU B 17 -0.042 -6.445 -7.303 1.00 0.00 C ATOM 564 CD1 LEU B 17 -0.745 -5.774 -8.486 1.00 0.00 C ATOM 565 CD2 LEU B 17 1.466 -6.210 -7.408 1.00 0.00 C ATOM 0 H LEU B 17 -2.282 -4.152 -5.281 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.409 -6.709 -6.697 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.445 -4.760 -6.010 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.027 -6.215 -5.155 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.246 -7.516 -7.318 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.376 -6.201 -9.418 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -1.820 -5.939 -8.412 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -0.540 -4.704 -8.471 1.00 0.00 H new ATOM 0 HD21 LEU B 17 1.837 -6.637 -8.340 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.669 -5.139 -7.394 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.968 -6.686 -6.565 1.00 0.00 H new ATOM 577 N VAL B 18 -2.423 -6.625 -3.433 1.00 0.00 N ATOM 578 CA VAL B 18 -2.577 -7.494 -2.229 1.00 0.00 C ATOM 579 C VAL B 18 -3.990 -8.088 -2.207 1.00 0.00 C ATOM 580 O VAL B 18 -4.169 -9.282 -2.362 1.00 0.00 O ATOM 581 CB VAL B 18 -2.345 -6.664 -0.963 1.00 0.00 C ATOM 582 CG1 VAL B 18 -2.391 -7.580 0.265 1.00 0.00 C ATOM 583 CG2 VAL B 18 -0.973 -5.985 -1.037 1.00 0.00 C ATOM 0 H VAL B 18 -2.512 -5.624 -3.258 1.00 0.00 H new ATOM 0 HA VAL B 18 -1.846 -8.301 -2.267 1.00 0.00 H new ATOM 0 HB VAL B 18 -3.123 -5.905 -0.883 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -2.226 -6.989 1.166 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -3.366 -8.064 0.322 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.614 -8.340 0.182 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.810 -5.395 -0.135 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.195 -6.744 -1.119 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.937 -5.332 -1.909 1.00 0.00 H new ATOM 593 N CYS B 19 -4.990 -7.263 -2.019 1.00 0.00 N ATOM 594 CA CYS B 19 -6.392 -7.778 -1.988 1.00 0.00 C ATOM 595 C CYS B 19 -6.946 -7.826 -3.413 1.00 0.00 C ATOM 596 O CYS B 19 -7.314 -8.874 -3.908 1.00 0.00 O ATOM 597 CB CYS B 19 -7.258 -6.853 -1.124 1.00 0.00 C ATOM 598 SG CYS B 19 -7.402 -7.540 0.545 1.00 0.00 S ATOM 0 H CYS B 19 -4.895 -6.256 -1.886 1.00 0.00 H new ATOM 0 HA CYS B 19 -6.405 -8.781 -1.562 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.815 -5.858 -1.082 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.247 -6.743 -1.569 1.00 0.00 H new ATOM 603 N GLY B 20 -7.004 -6.698 -4.074 1.00 0.00 N ATOM 604 CA GLY B 20 -7.529 -6.671 -5.471 1.00 0.00 C ATOM 605 C GLY B 20 -9.058 -6.667 -5.443 1.00 0.00 C ATOM 606 O GLY B 20 -9.704 -7.169 -6.345 1.00 0.00 O ATOM 0 H GLY B 20 -6.710 -5.794 -3.705 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -7.162 -5.786 -5.991 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -7.167 -7.538 -6.023 1.00 0.00 H new ATOM 610 N GLU B 21 -9.638 -6.099 -4.417 1.00 0.00 N ATOM 611 CA GLU B 21 -11.124 -6.054 -4.321 1.00 0.00 C ATOM 612 C GLU B 21 -11.636 -4.824 -5.070 1.00 0.00 C ATOM 613 O GLU B 21 -10.900 -3.886 -5.314 1.00 0.00 O ATOM 614 CB GLU B 21 -11.538 -5.964 -2.850 1.00 0.00 C ATOM 615 CG GLU B 21 -12.801 -6.796 -2.618 1.00 0.00 C ATOM 616 CD GLU B 21 -13.645 -6.147 -1.520 1.00 0.00 C ATOM 617 OE1 GLU B 21 -14.108 -5.039 -1.736 1.00 0.00 O ATOM 618 OE2 GLU B 21 -13.810 -6.767 -0.483 1.00 0.00 O ATOM 0 H GLU B 21 -9.142 -5.663 -3.639 1.00 0.00 H new ATOM 0 HA GLU B 21 -11.548 -6.956 -4.761 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -10.731 -6.325 -2.212 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -11.720 -4.925 -2.576 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -13.377 -6.867 -3.540 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -12.532 -7.813 -2.332 1.00 0.00 H new ATOM 625 N ARG B 22 -12.893 -4.819 -5.429 1.00 0.00 N ATOM 626 CA ARG B 22 -13.459 -3.649 -6.155 1.00 0.00 C ATOM 627 C ARG B 22 -13.861 -2.577 -5.141 1.00 0.00 C ATOM 628 O ARG B 22 -15.009 -2.476 -4.753 1.00 0.00 O ATOM 629 CB ARG B 22 -14.685 -4.091 -6.957 1.00 0.00 C ATOM 630 CG ARG B 22 -14.245 -5.073 -8.047 1.00 0.00 C ATOM 631 CD ARG B 22 -15.450 -5.881 -8.546 1.00 0.00 C ATOM 632 NE ARG B 22 -15.117 -7.349 -8.537 1.00 0.00 N ATOM 633 CZ ARG B 22 -14.040 -7.831 -9.121 1.00 0.00 C ATOM 634 NH1 ARG B 22 -13.304 -7.094 -9.920 1.00 0.00 N ATOM 635 NH2 ARG B 22 -13.733 -9.089 -8.952 1.00 0.00 N ATOM 0 H ARG B 22 -13.551 -5.577 -5.249 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.714 -3.242 -6.838 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -15.415 -4.562 -6.299 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -15.173 -3.226 -7.406 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -13.793 -4.529 -8.877 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -13.483 -5.746 -7.655 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -16.315 -5.691 -7.911 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -15.719 -5.566 -9.554 1.00 0.00 H new ATOM 0 HE ARG B 22 -15.748 -7.993 -8.061 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -13.562 -6.124 -10.101 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -12.474 -7.492 -10.360 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -14.325 -9.685 -8.373 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -12.901 -9.475 -9.399 1.00 0.00 H new ATOM 649 N GLY B 23 -12.915 -1.786 -4.702 1.00 0.00 N ATOM 650 CA GLY B 23 -13.223 -0.723 -3.703 1.00 0.00 C ATOM 651 C GLY B 23 -13.182 -1.329 -2.301 1.00 0.00 C ATOM 652 O GLY B 23 -14.123 -1.217 -1.538 1.00 0.00 O ATOM 0 H GLY B 23 -11.939 -1.832 -4.995 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -12.501 0.089 -3.783 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -14.206 -0.296 -3.900 1.00 0.00 H new ATOM 656 N GLY B 24 -12.098 -1.983 -1.962 1.00 0.00 N ATOM 657 CA GLY B 24 -11.991 -2.612 -0.614 1.00 0.00 C ATOM 658 C GLY B 24 -10.735 -2.111 0.104 1.00 0.00 C ATOM 659 O GLY B 24 -10.179 -2.797 0.941 1.00 0.00 O ATOM 0 H GLY B 24 -11.283 -2.107 -2.563 1.00 0.00 H new ATOM 0 HA2 GLY B 24 -12.876 -2.375 -0.023 1.00 0.00 H new ATOM 0 HA3 GLY B 24 -11.954 -3.697 -0.713 1.00 0.00 H new ATOM 663 N PHE B 25 -10.287 -0.919 -0.208 1.00 0.00 N ATOM 664 CA PHE B 25 -9.068 -0.378 0.467 1.00 0.00 C ATOM 665 C PHE B 25 -8.961 1.129 0.224 1.00 0.00 C ATOM 666 O PHE B 25 -9.835 1.739 -0.358 1.00 0.00 O ATOM 667 CB PHE B 25 -7.813 -1.079 -0.070 1.00 0.00 C ATOM 668 CG PHE B 25 -7.822 -1.097 -1.582 1.00 0.00 C ATOM 669 CD1 PHE B 25 -7.394 0.027 -2.305 1.00 0.00 C ATOM 670 CD2 PHE B 25 -8.251 -2.242 -2.261 1.00 0.00 C ATOM 671 CE1 PHE B 25 -7.400 0.001 -3.705 1.00 0.00 C ATOM 672 CE2 PHE B 25 -8.255 -2.268 -3.659 1.00 0.00 C ATOM 673 CZ PHE B 25 -7.830 -1.147 -4.382 1.00 0.00 C ATOM 0 H PHE B 25 -10.712 -0.300 -0.899 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.149 -0.563 1.538 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.921 -0.565 0.288 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.768 -2.099 0.311 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.060 0.911 -1.782 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.580 -3.107 -1.705 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.073 0.866 -4.263 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.586 -3.153 -4.181 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.834 -1.168 -5.462 1.00 0.00 H new ATOM 683 N TYR B 26 -7.886 1.731 0.674 1.00 0.00 N ATOM 684 CA TYR B 26 -7.689 3.204 0.488 1.00 0.00 C ATOM 685 C TYR B 26 -7.866 3.571 -0.998 1.00 0.00 C ATOM 686 O TYR B 26 -7.036 3.255 -1.829 1.00 0.00 O ATOM 687 CB TYR B 26 -6.274 3.568 0.988 1.00 0.00 C ATOM 688 CG TYR B 26 -5.856 4.955 0.536 1.00 0.00 C ATOM 689 CD1 TYR B 26 -6.739 6.035 0.661 1.00 0.00 C ATOM 690 CD2 TYR B 26 -4.582 5.149 -0.010 1.00 0.00 C ATOM 691 CE1 TYR B 26 -6.347 7.310 0.239 1.00 0.00 C ATOM 692 CE2 TYR B 26 -4.189 6.425 -0.431 1.00 0.00 C ATOM 693 CZ TYR B 26 -5.071 7.507 -0.306 1.00 0.00 C ATOM 694 OH TYR B 26 -4.686 8.765 -0.721 1.00 0.00 O ATOM 0 H TYR B 26 -7.128 1.259 1.168 1.00 0.00 H new ATOM 0 HA TYR B 26 -8.428 3.767 1.058 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.249 3.518 2.077 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.558 2.834 0.618 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.722 5.884 1.083 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.903 4.315 -0.106 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.028 8.143 0.333 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -3.206 6.576 -0.852 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.772 8.728 -1.073 1.00 0.00 H new ATOM 704 N THR B 27 -8.947 4.234 -1.321 1.00 0.00 N ATOM 705 CA THR B 27 -9.195 4.630 -2.736 1.00 0.00 C ATOM 706 C THR B 27 -9.334 6.162 -2.820 1.00 0.00 C ATOM 707 O THR B 27 -10.420 6.681 -2.651 1.00 0.00 O ATOM 708 CB THR B 27 -10.491 3.977 -3.225 1.00 0.00 C ATOM 709 OG1 THR B 27 -11.442 3.967 -2.170 1.00 0.00 O ATOM 710 CG2 THR B 27 -10.205 2.543 -3.670 1.00 0.00 C ATOM 0 H THR B 27 -9.671 4.518 -0.661 1.00 0.00 H new ATOM 0 HA THR B 27 -8.362 4.303 -3.359 1.00 0.00 H new ATOM 0 HB THR B 27 -10.888 4.544 -4.067 1.00 0.00 H new ATOM 0 HG1 THR B 27 -11.555 4.876 -1.823 1.00 0.00 H new ATOM 0 HG21 THR B 27 -11.128 2.079 -4.018 1.00 0.00 H new ATOM 0 HG22 THR B 27 -9.476 2.552 -4.480 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.807 1.974 -2.830 1.00 0.00 H new ATOM 718 N PRO B 28 -8.236 6.855 -3.073 1.00 0.00 N ATOM 719 CA PRO B 28 -8.230 8.335 -3.173 1.00 0.00 C ATOM 720 C PRO B 28 -9.204 8.798 -4.262 1.00 0.00 C ATOM 721 O PRO B 28 -9.086 8.426 -5.413 1.00 0.00 O ATOM 722 CB PRO B 28 -6.793 8.734 -3.532 1.00 0.00 C ATOM 723 CG PRO B 28 -5.952 7.446 -3.592 1.00 0.00 C ATOM 724 CD PRO B 28 -6.885 6.269 -3.290 1.00 0.00 C ATOM 0 HA PRO B 28 -8.547 8.799 -2.239 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -6.768 9.252 -4.491 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -6.389 9.420 -2.788 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -5.497 7.331 -4.576 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -5.139 7.486 -2.867 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -6.897 5.559 -4.117 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -6.551 5.724 -2.407 1.00 0.00 H new