USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 346 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 31 SER OG : rot 68:sc= 0.307 USER MOD Set 1.2: A 39 LYS NZ :NH3+ -117:sc= 0.158 (180deg=-0.152) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot -30:sc= 0.315 USER MOD Single : A 9 ASN : amide:sc= -4.26! C(o=-4.3!,f=-11!) USER MOD Single : A 10 SER OG : rot 147:sc= -2.99! USER MOD Single : A 11 ASN : amide:sc= -0.333 K(o=-0.33,f=-3.6!) USER MOD Single : A 16 HIS : no HD1:sc= -5.81! C(o=-5.8!,f=-5.9!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.347 K(o=-0.35,f=-1.3) USER MOD Single : A 25 ASN : amide:sc= -1.7 K(o=-1.7,f=-8.4!) USER MOD Single : A 26 TYR OH : rot -133:sc= 0.42 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.0109 USER MOD Single : A 44 THR OG1 : rot 160:sc= 0.0765 USER MOD Single : A 45 GLN : amide:sc= -0.38 K(o=-0.38,f=-3.4!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 47 TYR OH : rot 30:sc= 0 USER MOD Single : A 51 GLN :FLIP amide:sc= 0 F(o=-0.58,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 3 -0.907 -2.976 -9.309 1.00 0.00 N ATOM 39 CA VAL A 3 -0.168 -3.506 -8.129 1.00 0.00 C ATOM 40 C VAL A 3 -1.068 -4.443 -7.320 1.00 0.00 C ATOM 41 O VAL A 3 -1.930 -4.010 -6.581 1.00 0.00 O ATOM 42 CB VAL A 3 0.201 -2.271 -7.307 1.00 0.00 C ATOM 43 CG1 VAL A 3 0.645 -2.704 -5.909 1.00 0.00 C ATOM 44 CG2 VAL A 3 1.345 -1.526 -7.997 1.00 0.00 C ATOM 0 HA VAL A 3 0.712 -4.082 -8.415 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.665 -1.614 -7.226 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.908 -1.824 -5.322 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.169 -3.238 -5.418 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.512 -3.359 -5.989 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.610 -0.645 -7.413 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.211 -2.183 -8.076 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.030 -1.219 -8.994 1.00 0.00 H new ATOM 54 N GLN A 4 -0.876 -5.727 -7.459 1.00 0.00 N ATOM 55 CA GLN A 4 -1.725 -6.688 -6.703 1.00 0.00 C ATOM 56 C GLN A 4 -1.013 -7.154 -5.432 1.00 0.00 C ATOM 57 O GLN A 4 0.149 -7.509 -5.451 1.00 0.00 O ATOM 58 CB GLN A 4 -1.942 -7.867 -7.653 1.00 0.00 C ATOM 59 CG GLN A 4 -0.667 -8.712 -7.727 1.00 0.00 C ATOM 60 CD GLN A 4 -0.638 -9.481 -9.050 1.00 0.00 C ATOM 61 OE1 GLN A 4 0.022 -9.077 -9.987 1.00 0.00 O ATOM 62 NE2 GLN A 4 -1.331 -10.582 -9.166 1.00 0.00 N ATOM 0 H GLN A 4 -0.170 -6.150 -8.062 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.666 -6.236 -6.389 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.775 -8.478 -7.305 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -2.206 -7.503 -8.646 1.00 0.00 H new ATOM 0 HG2 GLN A 4 0.211 -8.071 -7.648 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.631 -9.408 -6.889 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.885 -10.921 -8.380 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -1.318 -11.103 -10.043 1.00 0.00 H new ATOM 71 N THR A 5 -1.709 -7.163 -4.333 1.00 0.00 N ATOM 72 CA THR A 5 -1.090 -7.616 -3.057 1.00 0.00 C ATOM 73 C THR A 5 -1.554 -9.039 -2.739 1.00 0.00 C ATOM 74 O THR A 5 -2.611 -9.464 -3.159 1.00 0.00 O ATOM 75 CB THR A 5 -1.599 -6.640 -1.997 1.00 0.00 C ATOM 76 OG1 THR A 5 -2.983 -6.868 -1.772 1.00 0.00 O ATOM 77 CG2 THR A 5 -1.387 -5.203 -2.475 1.00 0.00 C ATOM 0 H THR A 5 -2.685 -6.875 -4.262 1.00 0.00 H new ATOM 0 HA THR A 5 -0.001 -7.629 -3.103 1.00 0.00 H new ATOM 0 HB THR A 5 -1.049 -6.794 -1.069 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.398 -7.199 -2.596 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.751 -4.510 -1.717 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.325 -5.029 -2.645 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.934 -5.044 -3.404 1.00 0.00 H new ATOM 85 N ARG A 6 -0.776 -9.778 -2.001 1.00 0.00 N ATOM 86 CA ARG A 6 -1.182 -11.171 -1.662 1.00 0.00 C ATOM 87 C ARG A 6 -0.472 -11.632 -0.387 1.00 0.00 C ATOM 88 O ARG A 6 0.497 -12.364 -0.435 1.00 0.00 O ATOM 89 CB ARG A 6 -0.738 -12.015 -2.857 1.00 0.00 C ATOM 90 CG ARG A 6 -1.879 -12.940 -3.283 1.00 0.00 C ATOM 91 CD ARG A 6 -1.353 -14.372 -3.410 1.00 0.00 C ATOM 92 NE ARG A 6 -1.866 -14.851 -4.724 1.00 0.00 N ATOM 93 CZ ARG A 6 -2.890 -15.660 -4.770 1.00 0.00 C ATOM 94 NH1 ARG A 6 -2.774 -16.887 -4.339 1.00 0.00 N ATOM 95 NH2 ARG A 6 -4.031 -15.240 -5.245 1.00 0.00 N ATOM 0 H ARG A 6 0.121 -9.480 -1.618 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.253 -11.256 -1.478 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.452 -11.368 -3.686 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.141 -12.603 -2.593 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -2.686 -12.901 -2.551 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.295 -12.608 -4.234 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.264 -14.398 -3.378 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.711 -14.999 -2.593 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.417 -14.547 -5.588 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.883 -17.214 -3.966 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.574 -17.518 -4.375 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.122 -14.281 -5.580 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.832 -15.871 -5.281 1.00 0.00 H new ATOM 109 N GLY A 7 -0.944 -11.210 0.754 1.00 0.00 N ATOM 110 CA GLY A 7 -0.293 -11.624 2.029 1.00 0.00 C ATOM 111 C GLY A 7 -0.303 -10.449 3.010 1.00 0.00 C ATOM 112 O GLY A 7 -0.214 -10.629 4.207 1.00 0.00 O ATOM 0 H GLY A 7 -1.752 -10.597 0.858 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.820 -12.476 2.459 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.731 -11.945 1.840 1.00 0.00 H new ATOM 116 N GLY A 8 -0.409 -9.247 2.510 1.00 0.00 N ATOM 117 CA GLY A 8 -0.425 -8.061 3.413 1.00 0.00 C ATOM 118 C GLY A 8 -1.563 -8.204 4.424 1.00 0.00 C ATOM 119 O GLY A 8 -1.543 -9.061 5.284 1.00 0.00 O ATOM 0 H GLY A 8 -0.485 -9.036 1.515 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.529 -7.974 3.933 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.555 -7.149 2.830 1.00 0.00 H new ATOM 123 N ASN A 9 -2.557 -7.367 4.328 1.00 0.00 N ATOM 124 CA ASN A 9 -3.697 -7.452 5.285 1.00 0.00 C ATOM 125 C ASN A 9 -5.008 -7.677 4.524 1.00 0.00 C ATOM 126 O ASN A 9 -6.076 -7.701 5.103 1.00 0.00 O ATOM 127 CB ASN A 9 -3.709 -6.103 6.003 1.00 0.00 C ATOM 128 CG ASN A 9 -2.367 -5.893 6.706 1.00 0.00 C ATOM 129 OD1 ASN A 9 -1.424 -6.623 6.471 1.00 0.00 O ATOM 130 ND2 ASN A 9 -2.240 -4.920 7.564 1.00 0.00 N ATOM 0 H ASN A 9 -2.630 -6.628 3.629 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.594 -8.282 5.985 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.888 -5.299 5.289 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.522 -6.071 6.729 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.349 -4.771 8.038 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.031 -4.307 7.761 1.00 0.00 H new ATOM 137 N SER A 10 -4.932 -7.852 3.233 1.00 0.00 N ATOM 138 CA SER A 10 -6.171 -8.086 2.436 1.00 0.00 C ATOM 139 C SER A 10 -6.276 -9.564 2.053 1.00 0.00 C ATOM 140 O SER A 10 -7.268 -10.011 1.513 1.00 0.00 O ATOM 141 CB SER A 10 -6.015 -7.216 1.190 1.00 0.00 C ATOM 142 OG SER A 10 -7.293 -6.765 0.763 1.00 0.00 O ATOM 0 H SER A 10 -4.065 -7.843 2.695 1.00 0.00 H new ATOM 0 HA SER A 10 -7.075 -7.836 2.992 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.371 -6.364 1.407 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.534 -7.785 0.394 1.00 0.00 H new ATOM 0 HG SER A 10 -7.210 -5.872 0.369 1.00 0.00 H new ATOM 148 N ASN A 11 -5.256 -10.324 2.337 1.00 0.00 N ATOM 149 CA ASN A 11 -5.282 -11.776 2.005 1.00 0.00 C ATOM 150 C ASN A 11 -5.885 -12.005 0.615 1.00 0.00 C ATOM 151 O ASN A 11 -6.898 -12.661 0.471 1.00 0.00 O ATOM 152 CB ASN A 11 -6.167 -12.407 3.080 1.00 0.00 C ATOM 153 CG ASN A 11 -5.531 -13.711 3.567 1.00 0.00 C ATOM 154 OD1 ASN A 11 -4.417 -14.031 3.203 1.00 0.00 O ATOM 155 ND2 ASN A 11 -6.196 -14.480 4.384 1.00 0.00 N ATOM 0 H ASN A 11 -4.400 -10.000 2.788 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.282 -12.208 1.985 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.291 -11.717 3.915 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -7.161 -12.603 2.678 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.781 -15.350 4.717 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.131 -14.211 4.690 1.00 0.00 H new ATOM 162 N GLY A 12 -5.270 -11.481 -0.411 1.00 0.00 N ATOM 163 CA GLY A 12 -5.813 -11.687 -1.783 1.00 0.00 C ATOM 164 C GLY A 12 -6.580 -10.440 -2.226 1.00 0.00 C ATOM 165 O GLY A 12 -7.793 -10.432 -2.278 1.00 0.00 O ATOM 0 H GLY A 12 -4.419 -10.922 -0.358 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.000 -11.892 -2.479 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.472 -12.555 -1.797 1.00 0.00 H new ATOM 169 N ALA A 13 -5.882 -9.387 -2.546 1.00 0.00 N ATOM 170 CA ALA A 13 -6.579 -8.143 -2.988 1.00 0.00 C ATOM 171 C ALA A 13 -5.636 -7.261 -3.810 1.00 0.00 C ATOM 172 O ALA A 13 -4.542 -7.658 -4.150 1.00 0.00 O ATOM 173 CB ALA A 13 -6.977 -7.434 -1.694 1.00 0.00 C ATOM 0 H ALA A 13 -4.864 -9.331 -2.522 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.439 -8.359 -3.622 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.497 -6.506 -1.933 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.635 -8.080 -1.113 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.083 -7.210 -1.112 1.00 0.00 H new ATOM 179 N LEU A 14 -6.055 -6.065 -4.127 1.00 0.00 N ATOM 180 CA LEU A 14 -5.186 -5.146 -4.922 1.00 0.00 C ATOM 181 C LEU A 14 -5.102 -3.787 -4.224 1.00 0.00 C ATOM 182 O LEU A 14 -6.078 -3.291 -3.698 1.00 0.00 O ATOM 183 CB LEU A 14 -5.883 -5.009 -6.279 1.00 0.00 C ATOM 184 CG LEU A 14 -4.834 -4.844 -7.381 1.00 0.00 C ATOM 185 CD1 LEU A 14 -4.987 -5.972 -8.404 1.00 0.00 C ATOM 186 CD2 LEU A 14 -5.030 -3.496 -8.079 1.00 0.00 C ATOM 0 H LEU A 14 -6.965 -5.683 -3.869 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.168 -5.522 -5.028 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.496 -5.889 -6.475 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.553 -4.150 -6.270 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.838 -4.883 -6.940 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.240 -5.855 -9.189 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.846 -6.933 -7.910 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.984 -5.932 -8.843 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.282 -3.380 -8.863 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.026 -3.456 -8.519 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.921 -2.691 -7.352 1.00 0.00 H new ATOM 198 N CYS A 15 -3.949 -3.174 -4.211 1.00 0.00 N ATOM 199 CA CYS A 15 -3.831 -1.848 -3.538 1.00 0.00 C ATOM 200 C CYS A 15 -4.649 -0.804 -4.297 1.00 0.00 C ATOM 201 O CYS A 15 -5.038 -1.006 -5.430 1.00 0.00 O ATOM 202 CB CYS A 15 -2.340 -1.499 -3.580 1.00 0.00 C ATOM 203 SG CYS A 15 -2.113 0.262 -3.211 1.00 0.00 S ATOM 0 H CYS A 15 -3.091 -3.530 -4.633 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.207 -1.871 -2.515 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.794 -2.105 -2.857 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.930 -1.730 -4.563 1.00 0.00 H new ATOM 208 N HIS A 16 -4.906 0.316 -3.683 1.00 0.00 N ATOM 209 CA HIS A 16 -5.690 1.377 -4.376 1.00 0.00 C ATOM 210 C HIS A 16 -5.123 2.752 -4.037 1.00 0.00 C ATOM 211 O HIS A 16 -4.375 2.920 -3.095 1.00 0.00 O ATOM 212 CB HIS A 16 -7.132 1.216 -3.875 1.00 0.00 C ATOM 213 CG HIS A 16 -7.818 2.554 -3.765 1.00 0.00 C ATOM 214 ND1 HIS A 16 -7.433 3.511 -2.839 1.00 0.00 N ATOM 215 CD2 HIS A 16 -8.865 3.106 -4.460 1.00 0.00 C ATOM 216 CE1 HIS A 16 -8.236 4.578 -3.001 1.00 0.00 C ATOM 217 NE2 HIS A 16 -9.128 4.384 -3.976 1.00 0.00 N ATOM 0 H HIS A 16 -4.609 0.543 -2.734 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.645 1.287 -5.461 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.688 0.573 -4.557 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -7.130 0.723 -2.903 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -9.403 2.622 -5.261 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -8.168 5.482 -2.414 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -9.847 5.033 -4.297 1.00 0.00 H new ATOM 225 N PHE A 17 -5.488 3.735 -4.801 1.00 0.00 N ATOM 226 CA PHE A 17 -4.983 5.114 -4.532 1.00 0.00 C ATOM 227 C PHE A 17 -6.003 6.170 -4.983 1.00 0.00 C ATOM 228 O PHE A 17 -6.900 5.877 -5.748 1.00 0.00 O ATOM 229 CB PHE A 17 -3.661 5.254 -5.311 1.00 0.00 C ATOM 230 CG PHE A 17 -3.669 4.383 -6.545 1.00 0.00 C ATOM 231 CD1 PHE A 17 -4.822 4.295 -7.324 1.00 0.00 C ATOM 232 CD2 PHE A 17 -2.522 3.670 -6.908 1.00 0.00 C ATOM 233 CE1 PHE A 17 -4.836 3.493 -8.471 1.00 0.00 C ATOM 234 CE2 PHE A 17 -2.531 2.867 -8.056 1.00 0.00 C ATOM 235 CZ PHE A 17 -3.690 2.779 -8.838 1.00 0.00 C ATOM 0 H PHE A 17 -6.114 3.650 -5.602 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.826 5.272 -3.465 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.511 6.295 -5.597 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.825 4.976 -4.670 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -5.706 4.847 -7.042 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.630 3.738 -6.304 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -5.731 3.425 -9.072 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.646 2.317 -8.338 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.699 2.161 -9.723 1.00 0.00 H new ATOM 245 N PRO A 18 -5.822 7.379 -4.510 1.00 0.00 N ATOM 246 CA PRO A 18 -4.716 7.704 -3.574 1.00 0.00 C ATOM 247 C PRO A 18 -5.020 7.124 -2.188 1.00 0.00 C ATOM 248 O PRO A 18 -6.102 7.299 -1.663 1.00 0.00 O ATOM 249 CB PRO A 18 -4.759 9.235 -3.531 1.00 0.00 C ATOM 250 CG PRO A 18 -5.910 9.720 -4.436 1.00 0.00 C ATOM 251 CD PRO A 18 -6.706 8.496 -4.910 1.00 0.00 C ATOM 0 HA PRO A 18 -3.748 7.303 -3.875 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.910 9.581 -2.508 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.810 9.650 -3.871 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.558 10.405 -3.890 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.514 10.269 -5.291 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.683 8.434 -4.431 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.879 8.514 -5.986 1.00 0.00 H new ATOM 259 N PHE A 19 -4.088 6.437 -1.586 1.00 0.00 N ATOM 260 CA PHE A 19 -4.368 5.864 -0.237 1.00 0.00 C ATOM 261 C PHE A 19 -3.570 6.597 0.844 1.00 0.00 C ATOM 262 O PHE A 19 -2.357 6.543 0.892 1.00 0.00 O ATOM 263 CB PHE A 19 -3.990 4.381 -0.327 1.00 0.00 C ATOM 264 CG PHE A 19 -2.513 4.160 -0.075 1.00 0.00 C ATOM 265 CD1 PHE A 19 -1.565 4.552 -1.029 1.00 0.00 C ATOM 266 CD2 PHE A 19 -2.097 3.521 1.098 1.00 0.00 C ATOM 267 CE1 PHE A 19 -0.205 4.302 -0.809 1.00 0.00 C ATOM 268 CE2 PHE A 19 -0.737 3.278 1.321 1.00 0.00 C ATOM 269 CZ PHE A 19 0.209 3.666 0.366 1.00 0.00 C ATOM 0 H PHE A 19 -3.158 6.249 -1.962 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.415 5.978 0.044 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.571 3.813 0.399 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.251 3.999 -1.314 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.883 5.047 -1.934 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.827 3.215 1.833 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.525 4.600 -1.547 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.418 2.791 2.230 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.258 3.475 0.536 1.00 0.00 H new ATOM 279 N LEU A 20 -4.264 7.294 1.705 1.00 0.00 N ATOM 280 CA LEU A 20 -3.590 8.059 2.795 1.00 0.00 C ATOM 281 C LEU A 20 -2.745 7.134 3.667 1.00 0.00 C ATOM 282 O LEU A 20 -3.258 6.409 4.493 1.00 0.00 O ATOM 283 CB LEU A 20 -4.733 8.656 3.617 1.00 0.00 C ATOM 284 CG LEU A 20 -4.180 9.708 4.581 1.00 0.00 C ATOM 285 CD1 LEU A 20 -3.266 10.673 3.820 1.00 0.00 C ATOM 286 CD2 LEU A 20 -5.340 10.489 5.202 1.00 0.00 C ATOM 0 H LEU A 20 -5.281 7.366 1.699 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.916 8.819 2.400 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.472 9.108 2.955 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.242 7.870 4.174 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.610 9.214 5.368 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.873 11.421 4.508 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.439 10.118 3.377 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.834 11.167 3.032 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.947 11.239 5.889 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.910 10.982 4.414 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.990 9.804 5.746 1.00 0.00 H new ATOM 298 N TYR A 21 -1.452 7.167 3.503 1.00 0.00 N ATOM 299 CA TYR A 21 -0.577 6.301 4.341 1.00 0.00 C ATOM 300 C TYR A 21 0.112 7.149 5.416 1.00 0.00 C ATOM 301 O TYR A 21 0.974 7.953 5.124 1.00 0.00 O ATOM 302 CB TYR A 21 0.454 5.710 3.378 1.00 0.00 C ATOM 303 CG TYR A 21 1.607 5.149 4.183 1.00 0.00 C ATOM 304 CD1 TYR A 21 1.350 4.458 5.373 1.00 0.00 C ATOM 305 CD2 TYR A 21 2.926 5.332 3.753 1.00 0.00 C ATOM 306 CE1 TYR A 21 2.410 3.951 6.133 1.00 0.00 C ATOM 307 CE2 TYR A 21 3.986 4.825 4.513 1.00 0.00 C ATOM 308 CZ TYR A 21 3.729 4.135 5.703 1.00 0.00 C ATOM 309 OH TYR A 21 4.774 3.636 6.451 1.00 0.00 O ATOM 0 H TYR A 21 -0.964 7.755 2.827 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.137 5.519 4.854 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.001 4.926 2.773 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.811 6.477 2.690 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.332 4.316 5.705 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.126 5.864 2.835 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.210 3.418 7.051 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.004 4.966 4.181 1.00 0.00 H new ATOM 0 HH TYR A 21 5.623 3.850 6.011 1.00 0.00 H new ATOM 319 N ASN A 22 -0.266 6.983 6.655 1.00 0.00 N ATOM 320 CA ASN A 22 0.367 7.787 7.739 1.00 0.00 C ATOM 321 C ASN A 22 0.124 9.274 7.480 1.00 0.00 C ATOM 322 O ASN A 22 1.010 10.094 7.613 1.00 0.00 O ATOM 323 CB ASN A 22 1.860 7.461 7.663 1.00 0.00 C ATOM 324 CG ASN A 22 2.315 6.838 8.984 1.00 0.00 C ATOM 325 OD1 ASN A 22 1.838 5.789 9.369 1.00 0.00 O ATOM 326 ND2 ASN A 22 3.223 7.443 9.699 1.00 0.00 N ATOM 0 H ASN A 22 -0.984 6.327 6.963 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.041 7.558 8.723 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.051 6.773 6.839 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.431 8.367 7.460 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.533 7.035 10.581 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.623 8.324 9.376 1.00 0.00 H new ATOM 333 N ASN A 23 -1.075 9.621 7.104 1.00 0.00 N ATOM 334 CA ASN A 23 -1.390 11.049 6.825 1.00 0.00 C ATOM 335 C ASN A 23 -0.656 11.515 5.564 1.00 0.00 C ATOM 336 O ASN A 23 -0.385 12.686 5.389 1.00 0.00 O ATOM 337 CB ASN A 23 -0.898 11.819 8.053 1.00 0.00 C ATOM 338 CG ASN A 23 -1.772 13.058 8.260 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.398 14.151 7.880 1.00 0.00 O ATOM 340 ND2 ASN A 23 -2.929 12.935 8.851 1.00 0.00 N ATOM 0 H ASN A 23 -1.853 8.974 6.978 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.454 11.209 6.650 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.938 11.181 8.936 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.143 12.113 7.919 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.519 13.755 8.994 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.244 12.019 9.170 1.00 0.00 H new ATOM 347 N HIS A 24 -0.336 10.606 4.684 1.00 0.00 N ATOM 348 CA HIS A 24 0.376 10.994 3.432 1.00 0.00 C ATOM 349 C HIS A 24 -0.314 10.366 2.221 1.00 0.00 C ATOM 350 O HIS A 24 0.021 9.277 1.799 1.00 0.00 O ATOM 351 CB HIS A 24 1.793 10.440 3.588 1.00 0.00 C ATOM 352 CG HIS A 24 2.743 11.254 2.752 1.00 0.00 C ATOM 353 ND1 HIS A 24 2.559 11.437 1.390 1.00 0.00 N ATOM 354 CD2 HIS A 24 3.889 11.939 3.071 1.00 0.00 C ATOM 355 CE1 HIS A 24 3.569 12.206 0.945 1.00 0.00 C ATOM 356 NE2 HIS A 24 4.409 12.540 1.928 1.00 0.00 N ATOM 0 H HIS A 24 -0.537 9.610 4.778 1.00 0.00 H new ATOM 0 HA HIS A 24 0.378 12.073 3.276 1.00 0.00 H new ATOM 0 HB2 HIS A 24 2.094 10.471 4.635 1.00 0.00 H new ATOM 0 HB3 HIS A 24 1.823 9.395 3.279 1.00 0.00 H new ATOM 0 HD2 HIS A 24 4.321 12.002 4.059 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.686 12.516 -0.083 1.00 0.00 H new ATOM 0 HE2 HIS A 24 5.250 13.112 1.857 1.00 0.00 H new ATOM 364 N ASN A 25 -1.281 11.039 1.663 1.00 0.00 N ATOM 365 CA ASN A 25 -1.999 10.475 0.485 1.00 0.00 C ATOM 366 C ASN A 25 -1.009 10.049 -0.599 1.00 0.00 C ATOM 367 O ASN A 25 -0.432 10.868 -1.288 1.00 0.00 O ATOM 368 CB ASN A 25 -2.886 11.613 -0.018 1.00 0.00 C ATOM 369 CG ASN A 25 -4.316 11.409 0.488 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.641 10.385 1.060 1.00 0.00 O ATOM 371 ND2 ASN A 25 -5.170 12.378 0.278 1.00 0.00 N ATOM 0 H ASN A 25 -1.606 11.955 1.971 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.576 9.588 0.746 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.499 12.571 0.330 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.875 11.642 -1.108 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.135 12.286 0.596 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.871 13.226 -0.204 1.00 0.00 H new ATOM 377 N TYR A 26 -0.817 8.769 -0.762 1.00 0.00 N ATOM 378 CA TYR A 26 0.122 8.278 -1.809 1.00 0.00 C ATOM 379 C TYR A 26 -0.678 7.793 -3.022 1.00 0.00 C ATOM 380 O TYR A 26 -1.892 7.736 -2.988 1.00 0.00 O ATOM 381 CB TYR A 26 0.874 7.114 -1.161 1.00 0.00 C ATOM 382 CG TYR A 26 2.170 7.614 -0.568 1.00 0.00 C ATOM 383 CD1 TYR A 26 3.286 7.812 -1.390 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.257 7.878 0.805 1.00 0.00 C ATOM 385 CE1 TYR A 26 4.488 8.274 -0.841 1.00 0.00 C ATOM 386 CE2 TYR A 26 3.459 8.339 1.354 1.00 0.00 C ATOM 387 CZ TYR A 26 4.575 8.537 0.531 1.00 0.00 C ATOM 388 OH TYR A 26 5.760 8.992 1.074 1.00 0.00 O ATOM 0 H TYR A 26 -1.272 8.040 -0.213 1.00 0.00 H new ATOM 0 HA TYR A 26 0.806 9.052 -2.155 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.259 6.658 -0.385 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.076 6.341 -1.902 1.00 0.00 H new ATOM 0 HD1 TYR A 26 3.219 7.608 -2.448 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.397 7.726 1.440 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.348 8.427 -1.476 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.526 8.542 2.413 1.00 0.00 H new ATOM 0 HH TYR A 26 5.969 8.477 1.881 1.00 0.00 H new ATOM 398 N THR A 27 -0.018 7.444 -4.091 1.00 0.00 N ATOM 399 CA THR A 27 -0.763 6.967 -5.293 1.00 0.00 C ATOM 400 C THR A 27 0.010 5.846 -5.994 1.00 0.00 C ATOM 401 O THR A 27 -0.196 5.573 -7.160 1.00 0.00 O ATOM 402 CB THR A 27 -0.875 8.192 -6.204 1.00 0.00 C ATOM 403 OG1 THR A 27 0.088 9.162 -5.814 1.00 0.00 O ATOM 404 CG2 THR A 27 -2.278 8.790 -6.091 1.00 0.00 C ATOM 0 H THR A 27 0.997 7.467 -4.186 1.00 0.00 H new ATOM 0 HA THR A 27 -1.740 6.560 -5.033 1.00 0.00 H new ATOM 0 HB THR A 27 -0.693 7.893 -7.236 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.018 9.946 -6.398 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.355 9.662 -6.740 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.016 8.046 -6.393 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.464 9.088 -5.059 1.00 0.00 H new ATOM 412 N ASP A 28 0.895 5.191 -5.293 1.00 0.00 N ATOM 413 CA ASP A 28 1.676 4.085 -5.922 1.00 0.00 C ATOM 414 C ASP A 28 2.420 3.289 -4.846 1.00 0.00 C ATOM 415 O ASP A 28 2.214 3.483 -3.665 1.00 0.00 O ATOM 416 CB ASP A 28 2.664 4.776 -6.863 1.00 0.00 C ATOM 417 CG ASP A 28 2.834 3.934 -8.129 1.00 0.00 C ATOM 418 OD1 ASP A 28 2.529 2.754 -8.077 1.00 0.00 O ATOM 419 OD2 ASP A 28 3.265 4.484 -9.130 1.00 0.00 O ATOM 0 H ASP A 28 1.112 5.373 -4.313 1.00 0.00 H new ATOM 0 HA ASP A 28 1.038 3.380 -6.455 1.00 0.00 H new ATOM 0 HB2 ASP A 28 2.302 5.771 -7.121 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.626 4.905 -6.367 1.00 0.00 H new ATOM 424 N CYS A 29 3.285 2.396 -5.244 1.00 0.00 N ATOM 425 CA CYS A 29 4.038 1.595 -4.235 1.00 0.00 C ATOM 426 C CYS A 29 5.067 2.477 -3.536 1.00 0.00 C ATOM 427 O CYS A 29 5.571 3.427 -4.101 1.00 0.00 O ATOM 428 CB CYS A 29 4.754 0.490 -5.024 1.00 0.00 C ATOM 429 SG CYS A 29 3.624 -0.228 -6.243 1.00 0.00 S ATOM 0 H CYS A 29 3.503 2.187 -6.218 1.00 0.00 H new ATOM 0 HA CYS A 29 3.375 1.184 -3.473 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.631 0.899 -5.525 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.108 -0.284 -4.343 1.00 0.00 H new ATOM 434 N THR A 30 5.402 2.162 -2.318 1.00 0.00 N ATOM 435 CA THR A 30 6.416 2.974 -1.599 1.00 0.00 C ATOM 436 C THR A 30 7.181 2.097 -0.611 1.00 0.00 C ATOM 437 O THR A 30 6.641 1.169 -0.048 1.00 0.00 O ATOM 438 CB THR A 30 5.615 4.048 -0.863 1.00 0.00 C ATOM 439 OG1 THR A 30 6.501 4.865 -0.111 1.00 0.00 O ATOM 440 CG2 THR A 30 4.609 3.379 0.077 1.00 0.00 C ATOM 0 H THR A 30 5.017 1.378 -1.791 1.00 0.00 H new ATOM 0 HA THR A 30 7.153 3.411 -2.272 1.00 0.00 H new ATOM 0 HB THR A 30 5.080 4.664 -1.585 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.989 5.555 0.360 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.037 4.144 0.602 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.930 2.753 -0.502 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.142 2.763 0.801 1.00 0.00 H new ATOM 448 N SER A 31 8.435 2.377 -0.399 1.00 0.00 N ATOM 449 CA SER A 31 9.227 1.552 0.554 1.00 0.00 C ATOM 450 C SER A 31 9.492 2.343 1.841 1.00 0.00 C ATOM 451 O SER A 31 10.531 2.216 2.457 1.00 0.00 O ATOM 452 CB SER A 31 10.540 1.261 -0.172 1.00 0.00 C ATOM 453 OG SER A 31 11.076 2.474 -0.683 1.00 0.00 O ATOM 0 H SER A 31 8.946 3.140 -0.843 1.00 0.00 H new ATOM 0 HA SER A 31 8.707 0.638 0.841 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.251 0.796 0.511 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.370 0.555 -0.985 1.00 0.00 H new ATOM 0 HG SER A 31 11.360 3.045 0.061 1.00 0.00 H new ATOM 459 N GLU A 32 8.563 3.170 2.241 1.00 0.00 N ATOM 460 CA GLU A 32 8.760 3.982 3.480 1.00 0.00 C ATOM 461 C GLU A 32 8.504 3.136 4.729 1.00 0.00 C ATOM 462 O GLU A 32 8.671 3.590 5.844 1.00 0.00 O ATOM 463 CB GLU A 32 7.726 5.100 3.378 1.00 0.00 C ATOM 464 CG GLU A 32 7.787 5.966 4.638 1.00 0.00 C ATOM 465 CD GLU A 32 7.882 7.440 4.238 1.00 0.00 C ATOM 466 OE1 GLU A 32 6.982 7.909 3.562 1.00 0.00 O ATOM 467 OE2 GLU A 32 8.854 8.074 4.615 1.00 0.00 O ATOM 0 H GLU A 32 7.674 3.319 1.763 1.00 0.00 H new ATOM 0 HA GLU A 32 9.778 4.361 3.563 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.919 5.709 2.495 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.728 4.678 3.262 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.900 5.800 5.250 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.649 5.686 5.244 1.00 0.00 H new ATOM 474 N GLY A 33 8.101 1.913 4.550 1.00 0.00 N ATOM 475 CA GLY A 33 7.832 1.037 5.725 1.00 0.00 C ATOM 476 C GLY A 33 8.026 -0.424 5.321 1.00 0.00 C ATOM 477 O GLY A 33 7.141 -1.244 5.473 1.00 0.00 O ATOM 0 H GLY A 33 7.945 1.479 3.640 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.504 1.292 6.545 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.815 1.195 6.085 1.00 0.00 H new ATOM 555 N MET A 38 11.116 -4.446 -1.013 1.00 0.00 N ATOM 556 CA MET A 38 10.008 -4.633 -1.997 1.00 0.00 C ATOM 557 C MET A 38 8.902 -3.603 -1.745 1.00 0.00 C ATOM 558 O MET A 38 8.066 -3.778 -0.880 1.00 0.00 O ATOM 559 CB MET A 38 9.489 -6.050 -1.749 1.00 0.00 C ATOM 560 CG MET A 38 9.665 -6.887 -3.018 1.00 0.00 C ATOM 561 SD MET A 38 10.433 -8.470 -2.596 1.00 0.00 S ATOM 562 CE MET A 38 10.895 -8.955 -4.277 1.00 0.00 C ATOM 0 HA MET A 38 10.341 -4.498 -3.026 1.00 0.00 H new ATOM 0 HB2 MET A 38 10.030 -6.507 -0.921 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.437 -6.019 -1.464 1.00 0.00 H new ATOM 0 HG2 MET A 38 8.698 -7.055 -3.493 1.00 0.00 H new ATOM 0 HG3 MET A 38 10.284 -6.351 -3.737 1.00 0.00 H new ATOM 0 HE1 MET A 38 11.394 -9.924 -4.252 1.00 0.00 H new ATOM 0 HE2 MET A 38 10.000 -9.024 -4.895 1.00 0.00 H new ATOM 0 HE3 MET A 38 11.570 -8.210 -4.698 1.00 0.00 H new ATOM 572 N LYS A 39 8.892 -2.533 -2.495 1.00 0.00 N ATOM 573 CA LYS A 39 7.846 -1.489 -2.308 1.00 0.00 C ATOM 574 C LYS A 39 6.485 -2.140 -2.042 1.00 0.00 C ATOM 575 O LYS A 39 6.115 -3.117 -2.668 1.00 0.00 O ATOM 576 CB LYS A 39 7.832 -0.720 -3.629 1.00 0.00 C ATOM 577 CG LYS A 39 7.966 0.777 -3.357 1.00 0.00 C ATOM 578 CD LYS A 39 8.862 1.413 -4.421 1.00 0.00 C ATOM 579 CE LYS A 39 10.323 1.076 -4.125 1.00 0.00 C ATOM 580 NZ LYS A 39 10.815 2.211 -3.295 1.00 0.00 N ATOM 0 H LYS A 39 9.568 -2.338 -3.233 1.00 0.00 H new ATOM 0 HA LYS A 39 8.050 -0.839 -1.457 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.650 -1.058 -4.266 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.905 -0.920 -4.167 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.983 1.248 -3.366 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.389 0.940 -2.366 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.586 1.047 -5.410 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.722 2.494 -4.431 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.410 0.129 -3.592 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.901 0.979 -5.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.575 2.708 -3.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.033 2.871 -3.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.181 1.848 -2.392 1.00 0.00 H new ATOM 594 N TRP A 40 5.738 -1.600 -1.122 1.00 0.00 N ATOM 595 CA TRP A 40 4.396 -2.173 -0.811 1.00 0.00 C ATOM 596 C TRP A 40 3.312 -1.172 -1.204 1.00 0.00 C ATOM 597 O TRP A 40 3.584 -0.163 -1.825 1.00 0.00 O ATOM 598 CB TRP A 40 4.388 -2.406 0.707 1.00 0.00 C ATOM 599 CG TRP A 40 4.674 -1.122 1.414 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.906 -0.611 1.612 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.738 -0.187 2.028 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.794 0.589 2.281 1.00 0.00 N ATOM 603 CE2 TRP A 40 4.478 0.893 2.566 1.00 0.00 C ATOM 604 CE3 TRP A 40 2.335 -0.161 2.165 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.856 1.955 3.212 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.706 0.910 2.821 1.00 0.00 C ATOM 607 CH2 TRP A 40 2.464 1.967 3.342 1.00 0.00 C ATOM 0 H TRP A 40 5.998 -0.783 -0.569 1.00 0.00 H new ATOM 0 HA TRP A 40 4.204 -3.098 -1.355 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.420 -2.797 1.020 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.135 -3.154 0.974 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.832 -1.069 1.297 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.586 1.180 2.534 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.741 -0.969 1.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 4.445 2.767 3.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.631 0.919 2.924 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.974 2.789 3.843 1.00 0.00 H new ATOM 618 N CYS A 41 2.086 -1.435 -0.855 1.00 0.00 N ATOM 619 CA CYS A 41 1.000 -0.478 -1.225 1.00 0.00 C ATOM 620 C CYS A 41 -0.220 -0.659 -0.317 1.00 0.00 C ATOM 621 O CYS A 41 -0.703 -1.754 -0.118 1.00 0.00 O ATOM 622 CB CYS A 41 0.654 -0.829 -2.672 1.00 0.00 C ATOM 623 SG CYS A 41 -0.137 0.588 -3.470 1.00 0.00 S ATOM 0 H CYS A 41 1.787 -2.260 -0.335 1.00 0.00 H new ATOM 0 HA CYS A 41 1.311 0.561 -1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.557 -1.107 -3.215 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.012 -1.692 -2.698 1.00 0.00 H new ATOM 628 N GLY A 42 -0.719 0.416 0.234 1.00 0.00 N ATOM 629 CA GLY A 42 -1.904 0.316 1.134 1.00 0.00 C ATOM 630 C GLY A 42 -3.141 -0.089 0.331 1.00 0.00 C ATOM 631 O GLY A 42 -3.361 0.369 -0.774 1.00 0.00 O ATOM 0 H GLY A 42 -0.356 1.360 0.099 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.714 -0.417 1.918 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.078 1.273 1.627 1.00 0.00 H new ATOM 635 N THR A 43 -3.954 -0.946 0.884 1.00 0.00 N ATOM 636 CA THR A 43 -5.182 -1.386 0.163 1.00 0.00 C ATOM 637 C THR A 43 -6.391 -0.561 0.617 1.00 0.00 C ATOM 638 O THR A 43 -7.448 -0.616 0.022 1.00 0.00 O ATOM 639 CB THR A 43 -5.362 -2.855 0.547 1.00 0.00 C ATOM 640 OG1 THR A 43 -5.707 -2.942 1.923 1.00 0.00 O ATOM 641 CG2 THR A 43 -4.059 -3.615 0.298 1.00 0.00 C ATOM 0 H THR A 43 -3.821 -1.362 1.806 1.00 0.00 H new ATOM 0 HA THR A 43 -5.095 -1.253 -0.915 1.00 0.00 H new ATOM 0 HB THR A 43 -6.156 -3.294 -0.058 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.825 -3.883 2.172 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.190 -4.662 0.573 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.794 -3.547 -0.757 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.262 -3.179 0.901 1.00 0.00 H new ATOM 649 N THR A 44 -6.246 0.198 1.670 1.00 0.00 N ATOM 650 CA THR A 44 -7.391 1.020 2.161 1.00 0.00 C ATOM 651 C THR A 44 -7.194 2.492 1.777 1.00 0.00 C ATOM 652 O THR A 44 -6.084 2.957 1.617 1.00 0.00 O ATOM 653 CB THR A 44 -7.372 0.852 3.682 1.00 0.00 C ATOM 654 OG1 THR A 44 -6.094 0.385 4.092 1.00 0.00 O ATOM 655 CG2 THR A 44 -8.444 -0.154 4.103 1.00 0.00 C ATOM 0 H THR A 44 -5.386 0.285 2.211 1.00 0.00 H new ATOM 0 HA THR A 44 -8.341 0.707 1.727 1.00 0.00 H new ATOM 0 HB THR A 44 -7.576 1.813 4.154 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.965 0.577 5.044 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.428 -0.271 5.187 1.00 0.00 H new ATOM 0 HG22 THR A 44 -9.424 0.207 3.792 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.245 -1.116 3.631 1.00 0.00 H new ATOM 663 N GLN A 45 -8.265 3.227 1.626 1.00 0.00 N ATOM 664 CA GLN A 45 -8.141 4.666 1.251 1.00 0.00 C ATOM 665 C GLN A 45 -7.778 5.513 2.477 1.00 0.00 C ATOM 666 O GLN A 45 -7.530 6.698 2.373 1.00 0.00 O ATOM 667 CB GLN A 45 -9.521 5.056 0.720 1.00 0.00 C ATOM 668 CG GLN A 45 -9.360 6.012 -0.461 1.00 0.00 C ATOM 669 CD GLN A 45 -10.106 7.316 -0.170 1.00 0.00 C ATOM 670 OE1 GLN A 45 -10.883 7.391 0.761 1.00 0.00 O ATOM 671 NE2 GLN A 45 -9.901 8.354 -0.934 1.00 0.00 N ATOM 0 H GLN A 45 -9.221 2.892 1.746 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.356 4.831 0.513 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.068 4.166 0.409 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.105 5.530 1.509 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -8.304 6.216 -0.635 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.750 5.553 -1.370 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -9.249 8.291 -1.716 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -10.393 9.228 -0.749 1.00 0.00 H new ATOM 680 N ASN A 46 -7.742 4.915 3.636 1.00 0.00 N ATOM 681 CA ASN A 46 -7.393 5.684 4.865 1.00 0.00 C ATOM 682 C ASN A 46 -6.502 4.835 5.776 1.00 0.00 C ATOM 683 O ASN A 46 -6.940 4.313 6.781 1.00 0.00 O ATOM 684 CB ASN A 46 -8.729 5.983 5.545 1.00 0.00 C ATOM 685 CG ASN A 46 -8.716 7.414 6.089 1.00 0.00 C ATOM 686 OD1 ASN A 46 -8.141 7.677 7.126 1.00 0.00 O ATOM 687 ND2 ASN A 46 -9.330 8.356 5.426 1.00 0.00 N ATOM 0 H ASN A 46 -7.939 3.926 3.786 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.843 6.598 4.640 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.546 5.860 4.834 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.903 5.276 6.356 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.327 9.313 5.779 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.813 8.135 4.555 1.00 0.00 H new ATOM 694 N TYR A 47 -5.257 4.688 5.420 1.00 0.00 N ATOM 695 CA TYR A 47 -4.322 3.869 6.247 1.00 0.00 C ATOM 696 C TYR A 47 -4.269 4.388 7.688 1.00 0.00 C ATOM 697 O TYR A 47 -4.196 3.627 8.631 1.00 0.00 O ATOM 698 CB TYR A 47 -2.960 4.050 5.576 1.00 0.00 C ATOM 699 CG TYR A 47 -2.021 2.955 6.017 1.00 0.00 C ATOM 700 CD1 TYR A 47 -1.740 2.780 7.377 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.427 2.116 5.066 1.00 0.00 C ATOM 702 CE1 TYR A 47 -0.867 1.769 7.788 1.00 0.00 C ATOM 703 CE2 TYR A 47 -0.553 1.101 5.477 1.00 0.00 C ATOM 704 CZ TYR A 47 -0.273 0.928 6.839 1.00 0.00 C ATOM 705 OH TYR A 47 0.590 -0.071 7.244 1.00 0.00 O ATOM 0 H TYR A 47 -4.842 5.102 4.586 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.632 2.826 6.301 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.073 4.029 4.492 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.544 5.024 5.834 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.199 3.427 8.110 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.642 2.251 4.016 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -0.650 1.636 8.838 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.095 0.452 4.745 1.00 0.00 H new ATOM 0 HH TYR A 47 0.337 -0.379 8.139 1.00 0.00 H new ATOM 715 N ASP A 48 -4.286 5.676 7.871 1.00 0.00 N ATOM 716 CA ASP A 48 -4.214 6.226 9.255 1.00 0.00 C ATOM 717 C ASP A 48 -5.378 5.710 10.104 1.00 0.00 C ATOM 718 O ASP A 48 -5.296 5.653 11.315 1.00 0.00 O ATOM 719 CB ASP A 48 -4.313 7.741 9.083 1.00 0.00 C ATOM 720 CG ASP A 48 -3.015 8.394 9.564 1.00 0.00 C ATOM 721 OD1 ASP A 48 -1.990 7.734 9.518 1.00 0.00 O ATOM 722 OD2 ASP A 48 -3.069 9.543 9.972 1.00 0.00 O ATOM 0 H ASP A 48 -4.346 6.371 7.127 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.298 5.927 9.765 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.491 7.988 8.036 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.159 8.128 9.650 1.00 0.00 H new ATOM 727 N ALA A 49 -6.464 5.341 9.483 1.00 0.00 N ATOM 728 CA ALA A 49 -7.633 4.839 10.265 1.00 0.00 C ATOM 729 C ALA A 49 -8.031 3.430 9.810 1.00 0.00 C ATOM 730 O ALA A 49 -9.014 2.879 10.265 1.00 0.00 O ATOM 731 CB ALA A 49 -8.757 5.831 9.973 1.00 0.00 C ATOM 0 H ALA A 49 -6.594 5.364 8.472 1.00 0.00 H new ATOM 0 HA ALA A 49 -7.409 4.769 11.329 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -9.656 5.532 10.513 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.455 6.828 10.295 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -8.963 5.842 8.903 1.00 0.00 H new ATOM 737 N ASP A 50 -7.280 2.841 8.920 1.00 0.00 N ATOM 738 CA ASP A 50 -7.629 1.468 8.445 1.00 0.00 C ATOM 739 C ASP A 50 -6.502 0.487 8.780 1.00 0.00 C ATOM 740 O ASP A 50 -6.742 -0.646 9.149 1.00 0.00 O ATOM 741 CB ASP A 50 -7.786 1.599 6.930 1.00 0.00 C ATOM 742 CG ASP A 50 -9.148 2.216 6.606 1.00 0.00 C ATOM 743 OD1 ASP A 50 -9.928 2.400 7.527 1.00 0.00 O ATOM 744 OD2 ASP A 50 -9.390 2.494 5.442 1.00 0.00 O ATOM 0 H ASP A 50 -6.443 3.247 8.502 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.534 1.088 8.919 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.988 2.221 6.524 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.698 0.620 6.459 1.00 0.00 H new ATOM 749 N GLN A 51 -5.277 0.913 8.645 1.00 0.00 N ATOM 750 CA GLN A 51 -4.128 0.012 8.944 1.00 0.00 C ATOM 751 C GLN A 51 -4.193 -1.229 8.052 1.00 0.00 C ATOM 752 O GLN A 51 -4.607 -2.290 8.474 1.00 0.00 O ATOM 753 CB GLN A 51 -4.288 -0.369 10.417 1.00 0.00 C ATOM 754 CG GLN A 51 -3.584 0.671 11.291 1.00 0.00 C ATOM 755 CD GLN A 51 -3.576 0.194 12.744 1.00 0.00 C ATOM 756 OE1 GLN A 51 -4.568 -0.529 13.187 1.00 0.00 O flip ATOM 757 NE2 GLN A 51 -2.656 0.482 13.485 1.00 0.00 N flip ATOM 0 H GLN A 51 -5.021 1.852 8.339 1.00 0.00 H new ATOM 0 HA GLN A 51 -3.166 0.490 8.756 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.345 -0.423 10.677 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -3.865 -1.357 10.596 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -2.563 0.824 10.942 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -4.094 1.631 11.215 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.880 1.047 13.139 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.660 0.159 14.452 1.00 0.00 H new ATOM 766 N LYS A 52 -3.789 -1.100 6.818 1.00 0.00 N ATOM 767 CA LYS A 52 -3.830 -2.268 5.893 1.00 0.00 C ATOM 768 C LYS A 52 -2.878 -2.048 4.716 1.00 0.00 C ATOM 769 O LYS A 52 -3.046 -1.132 3.935 1.00 0.00 O ATOM 770 CB LYS A 52 -5.276 -2.328 5.400 1.00 0.00 C ATOM 771 CG LYS A 52 -5.898 -3.663 5.801 1.00 0.00 C ATOM 772 CD LYS A 52 -7.196 -3.406 6.568 1.00 0.00 C ATOM 773 CE LYS A 52 -8.388 -3.829 5.706 1.00 0.00 C ATOM 774 NZ LYS A 52 -8.925 -5.050 6.371 1.00 0.00 N ATOM 0 H LYS A 52 -3.432 -0.236 6.410 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.522 -3.192 6.383 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.850 -1.505 5.825 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.307 -2.212 4.317 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.099 -4.264 4.914 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -5.203 -4.230 6.420 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -7.194 -3.964 7.505 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -7.276 -2.350 6.826 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.140 -3.042 5.658 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -8.080 -4.039 4.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.746 -5.402 5.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.188 -5.784 6.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -9.215 -4.817 7.342 1.00 0.00 H new ATOM 788 N PHE A 53 -1.883 -2.880 4.575 1.00 0.00 N ATOM 789 CA PHE A 53 -0.933 -2.711 3.439 1.00 0.00 C ATOM 790 C PHE A 53 -0.752 -4.034 2.695 1.00 0.00 C ATOM 791 O PHE A 53 -1.139 -5.086 3.165 1.00 0.00 O ATOM 792 CB PHE A 53 0.390 -2.270 4.065 1.00 0.00 C ATOM 793 CG PHE A 53 0.999 -3.430 4.816 1.00 0.00 C ATOM 794 CD1 PHE A 53 0.491 -3.799 6.066 1.00 0.00 C ATOM 795 CD2 PHE A 53 2.070 -4.139 4.257 1.00 0.00 C ATOM 796 CE1 PHE A 53 1.054 -4.878 6.759 1.00 0.00 C ATOM 797 CE2 PHE A 53 2.634 -5.216 4.949 1.00 0.00 C ATOM 798 CZ PHE A 53 2.126 -5.586 6.200 1.00 0.00 C ATOM 0 H PHE A 53 -1.687 -3.666 5.194 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.299 -1.982 2.716 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.074 -1.924 3.290 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.224 -1.431 4.741 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.335 -3.252 6.496 1.00 0.00 H new ATOM 0 HD2 PHE A 53 2.461 -3.854 3.291 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.662 -5.164 7.724 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.461 -5.762 4.519 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.561 -6.418 6.734 1.00 0.00 H new ATOM 808 N GLY A 54 -0.154 -3.982 1.541 1.00 0.00 N ATOM 809 CA GLY A 54 0.075 -5.220 0.750 1.00 0.00 C ATOM 810 C GLY A 54 1.438 -5.103 0.073 1.00 0.00 C ATOM 811 O GLY A 54 2.304 -4.395 0.537 1.00 0.00 O ATOM 0 H GLY A 54 0.190 -3.125 1.107 1.00 0.00 H new ATOM 0 HA2 GLY A 54 0.045 -6.097 1.397 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -0.711 -5.347 0.005 1.00 0.00 H new ATOM 815 N PHE A 55 1.645 -5.774 -1.022 1.00 0.00 N ATOM 816 CA PHE A 55 2.967 -5.665 -1.698 1.00 0.00 C ATOM 817 C PHE A 55 2.797 -5.084 -3.101 1.00 0.00 C ATOM 818 O PHE A 55 1.695 -4.909 -3.582 1.00 0.00 O ATOM 819 CB PHE A 55 3.504 -7.094 -1.771 1.00 0.00 C ATOM 820 CG PHE A 55 3.440 -7.727 -0.403 1.00 0.00 C ATOM 821 CD1 PHE A 55 4.387 -7.389 0.571 1.00 0.00 C ATOM 822 CD2 PHE A 55 2.435 -8.657 -0.108 1.00 0.00 C ATOM 823 CE1 PHE A 55 4.329 -7.979 1.839 1.00 0.00 C ATOM 824 CE2 PHE A 55 2.377 -9.247 1.161 1.00 0.00 C ATOM 825 CZ PHE A 55 3.324 -8.907 2.134 1.00 0.00 C ATOM 0 H PHE A 55 0.967 -6.386 -1.475 1.00 0.00 H new ATOM 0 HA PHE A 55 3.648 -5.005 -1.160 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.918 -7.678 -2.481 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.532 -7.089 -2.133 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.163 -6.673 0.344 1.00 0.00 H new ATOM 0 HD2 PHE A 55 1.705 -8.919 -0.859 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.060 -7.718 2.590 1.00 0.00 H new ATOM 0 HE2 PHE A 55 1.602 -9.964 1.389 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.279 -9.361 3.113 1.00 0.00 H new ATOM 835 N CYS A 56 3.882 -4.779 -3.760 1.00 0.00 N ATOM 836 CA CYS A 56 3.777 -4.202 -5.132 1.00 0.00 C ATOM 837 C CYS A 56 4.477 -5.091 -6.172 1.00 0.00 C ATOM 838 O CYS A 56 5.328 -4.623 -6.901 1.00 0.00 O ATOM 839 CB CYS A 56 4.482 -2.851 -5.036 1.00 0.00 C ATOM 840 SG CYS A 56 4.426 -2.032 -6.648 1.00 0.00 S ATOM 0 H CYS A 56 4.832 -4.903 -3.411 1.00 0.00 H new ATOM 0 HA CYS A 56 2.739 -4.118 -5.453 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.000 -2.229 -4.282 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.516 -2.989 -4.721 1.00 0.00 H new ATOM 845 N PRO A 57 4.093 -6.344 -6.224 1.00 0.00 N ATOM 846 CA PRO A 57 4.693 -7.281 -7.205 1.00 0.00 C ATOM 847 C PRO A 57 4.488 -6.762 -8.633 1.00 0.00 C ATOM 848 O PRO A 57 3.523 -7.094 -9.289 1.00 0.00 O ATOM 849 CB PRO A 57 3.896 -8.567 -6.973 1.00 0.00 C ATOM 850 CG PRO A 57 2.860 -8.313 -5.861 1.00 0.00 C ATOM 851 CD PRO A 57 3.056 -6.892 -5.318 1.00 0.00 C ATOM 0 HA PRO A 57 5.768 -7.413 -7.085 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.396 -8.873 -7.892 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.564 -9.380 -6.688 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.850 -8.431 -6.252 1.00 0.00 H new ATOM 0 HG3 PRO A 57 2.979 -9.043 -5.060 1.00 0.00 H new ATOM 0 HD2 PRO A 57 2.134 -6.311 -5.358 1.00 0.00 H new ATOM 0 HD3 PRO A 57 3.386 -6.896 -4.279 1.00 0.00 H new