USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 336 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 37 THR OG1 : rot -158:sc= -2.34! USER MOD Set 1.2: A 43 HIS : no HE2:sc= -11.1! C(o=-13!,f=-15!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -8.74! C(o=-13!,f=-14!) USER MOD Set 2.2: A 36 TYR OH : rot 130:sc= -3.8! USER MOD Set 3.1: A 32 CYS SG : rot -65:sc= -4.66! USER MOD Set 3.2: A 41 CYS SG : rot 24:sc= -5.56! USER MOD Set 4.1: A 6 CYS SG : rot 123:sc= -0.0115! USER MOD Set 4.2: A 11 ASN : amide:sc= 0 K(o=-1.9,f=-3.5) USER MOD Set 4.3: A 14 CYS SG : rot -153:sc= -0.965! USER MOD Set 4.4: A 19 CYS SG : rot -102:sc= -1.04! USER MOD Set 4.5: A 28 ASN : amide:sc= -0.479 K(o=-1.9,f=-4.7) USER MOD Set 4.6: A 30 CYS SG : rot -133:sc= 0.571! USER MOD Single : A 1 VAL N :NH3+ -157:sc= -0.106 (180deg=-1.01) USER MOD Single : A 2 SER OG : rot 180:sc= -1.34! USER MOD Single : A 4 THR OG1 : rot 116:sc= 1.27 USER MOD Single : A 5 LYS NZ :NH3+ -135:sc=-0.00538 (180deg=-0.244) USER MOD Single : A 7 SER OG : rot 180:sc= 0.121 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -130:sc= 0.113 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.033 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 52:sc= 0.309 USER MOD Single : A 27 GLN : amide:sc= -2.97! C(o=-3!,f=-5.6!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -7.658 13.831 -8.360 1.00 0.00 N ATOM 2 CA VAL A 1 -6.987 12.790 -7.528 1.00 0.00 C ATOM 3 C VAL A 1 -7.114 13.138 -6.042 1.00 0.00 C ATOM 4 O VAL A 1 -6.968 14.277 -5.646 1.00 0.00 O ATOM 5 CB VAL A 1 -5.522 12.820 -7.963 1.00 0.00 C ATOM 6 CG1 VAL A 1 -4.707 11.870 -7.084 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.417 12.379 -9.425 1.00 0.00 C ATOM 0 H1 VAL A 1 -7.913 13.426 -9.283 1.00 0.00 H new ATOM 0 H2 VAL A 1 -8.518 14.160 -7.877 1.00 0.00 H new ATOM 0 H3 VAL A 1 -7.011 14.633 -8.501 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.432 11.804 -7.662 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.133 13.833 -7.858 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -3.663 11.892 -7.395 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -4.782 12.183 -6.043 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -5.095 10.856 -7.187 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -4.373 12.400 -9.737 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.807 11.366 -9.528 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -5.997 13.057 -10.052 1.00 0.00 H new ATOM 19 N SER A 2 -7.385 12.164 -5.218 1.00 0.00 N ATOM 20 CA SER A 2 -7.522 12.437 -3.758 1.00 0.00 C ATOM 21 C SER A 2 -6.586 11.523 -2.961 1.00 0.00 C ATOM 22 O SER A 2 -6.970 10.935 -1.970 1.00 0.00 O ATOM 23 CB SER A 2 -8.983 12.125 -3.436 1.00 0.00 C ATOM 24 OG SER A 2 -9.698 13.342 -3.273 1.00 0.00 O ATOM 0 H SER A 2 -7.518 11.190 -5.492 1.00 0.00 H new ATOM 0 HA SER A 2 -7.258 13.463 -3.500 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.426 11.534 -4.238 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.047 11.527 -2.527 1.00 0.00 H new ATOM 0 HG SER A 2 -10.636 13.145 -3.068 1.00 0.00 H new ATOM 30 N ILE A 3 -5.360 11.398 -3.392 1.00 0.00 N ATOM 31 CA ILE A 3 -4.395 10.520 -2.668 1.00 0.00 C ATOM 32 C ILE A 3 -2.992 11.130 -2.702 1.00 0.00 C ATOM 33 O ILE A 3 -2.649 11.877 -3.597 1.00 0.00 O ATOM 34 CB ILE A 3 -4.419 9.204 -3.440 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.542 8.178 -2.722 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.882 9.431 -4.853 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.419 7.065 -2.146 1.00 0.00 C ATOM 0 H ILE A 3 -4.984 11.867 -4.216 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.658 10.391 -1.618 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.443 8.834 -3.496 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.814 7.758 -3.416 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.979 8.661 -1.923 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.899 8.491 -5.404 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.505 10.164 -5.366 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.858 9.801 -4.798 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.791 6.335 -1.635 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.130 7.491 -1.438 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.962 6.574 -2.954 1.00 0.00 H new ATOM 49 N THR A 4 -2.177 10.817 -1.732 1.00 0.00 N ATOM 50 CA THR A 4 -0.796 11.376 -1.708 1.00 0.00 C ATOM 51 C THR A 4 0.224 10.259 -1.467 1.00 0.00 C ATOM 52 O THR A 4 -0.132 9.124 -1.217 1.00 0.00 O ATOM 53 CB THR A 4 -0.789 12.367 -0.544 1.00 0.00 C ATOM 54 OG1 THR A 4 -2.077 12.955 -0.418 1.00 0.00 O ATOM 55 CG2 THR A 4 0.250 13.457 -0.806 1.00 0.00 C ATOM 0 H THR A 4 -2.408 10.198 -0.955 1.00 0.00 H new ATOM 0 HA THR A 4 -0.528 11.853 -2.651 1.00 0.00 H new ATOM 0 HB THR A 4 -0.537 11.844 0.378 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.473 12.695 0.440 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.254 14.163 0.024 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.237 13.004 -0.902 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.001 13.983 -1.728 1.00 0.00 H new ATOM 63 N LYS A 5 1.489 10.571 -1.539 1.00 0.00 N ATOM 64 CA LYS A 5 2.530 9.527 -1.314 1.00 0.00 C ATOM 65 C LYS A 5 3.199 9.734 0.048 1.00 0.00 C ATOM 66 O LYS A 5 3.072 10.775 0.662 1.00 0.00 O ATOM 67 CB LYS A 5 3.541 9.725 -2.442 1.00 0.00 C ATOM 68 CG LYS A 5 2.947 9.211 -3.756 1.00 0.00 C ATOM 69 CD LYS A 5 3.293 7.730 -3.929 1.00 0.00 C ATOM 70 CE LYS A 5 3.027 7.312 -5.377 1.00 0.00 C ATOM 71 NZ LYS A 5 4.218 7.783 -6.136 1.00 0.00 N ATOM 0 H LYS A 5 1.847 11.504 -1.744 1.00 0.00 H new ATOM 0 HA LYS A 5 2.112 8.520 -1.314 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.797 10.781 -2.534 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.464 9.192 -2.215 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.865 9.345 -3.755 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.339 9.787 -4.594 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.339 7.557 -3.675 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.696 7.124 -3.248 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.907 6.232 -5.461 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.111 7.765 -5.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.909 8.245 -7.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.752 8.462 -5.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.826 6.971 -6.367 1.00 0.00 H new ATOM 85 N CYS A 6 3.911 8.750 0.524 1.00 0.00 N ATOM 86 CA CYS A 6 4.588 8.890 1.846 1.00 0.00 C ATOM 87 C CYS A 6 6.080 9.177 1.649 1.00 0.00 C ATOM 88 O CYS A 6 6.469 9.908 0.760 1.00 0.00 O ATOM 89 CB CYS A 6 4.385 7.542 2.539 1.00 0.00 C ATOM 90 SG CYS A 6 2.617 7.164 2.618 1.00 0.00 S ATOM 0 H CYS A 6 4.054 7.855 0.056 1.00 0.00 H new ATOM 0 HA CYS A 6 4.183 9.714 2.433 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.911 6.758 1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.807 7.570 3.544 1.00 0.00 H new ATOM 0 HG CYS A 6 2.391 6.022 2.039 1.00 0.00 H new ATOM 95 N SER A 7 6.917 8.605 2.471 1.00 0.00 N ATOM 96 CA SER A 7 8.382 8.845 2.328 1.00 0.00 C ATOM 97 C SER A 7 9.158 7.553 2.600 1.00 0.00 C ATOM 98 O SER A 7 8.614 6.468 2.545 1.00 0.00 O ATOM 99 CB SER A 7 8.715 9.902 3.379 1.00 0.00 C ATOM 100 OG SER A 7 9.954 10.516 3.053 1.00 0.00 O ATOM 0 H SER A 7 6.651 7.983 3.234 1.00 0.00 H new ATOM 0 HA SER A 7 8.651 9.171 1.323 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.925 10.651 3.420 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.772 9.444 4.366 1.00 0.00 H new ATOM 0 HG SER A 7 10.169 11.196 3.725 1.00 0.00 H new ATOM 106 N SER A 8 10.425 7.661 2.891 1.00 0.00 N ATOM 107 CA SER A 8 11.235 6.438 3.166 1.00 0.00 C ATOM 108 C SER A 8 11.198 6.103 4.659 1.00 0.00 C ATOM 109 O SER A 8 12.120 5.522 5.198 1.00 0.00 O ATOM 110 CB SER A 8 12.654 6.796 2.731 1.00 0.00 C ATOM 111 OG SER A 8 13.174 5.753 1.917 1.00 0.00 O ATOM 0 H SER A 8 10.935 8.542 2.951 1.00 0.00 H new ATOM 0 HA SER A 8 10.856 5.564 2.636 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.651 7.736 2.179 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.289 6.941 3.605 1.00 0.00 H new ATOM 0 HG SER A 8 14.084 5.981 1.635 1.00 0.00 H new ATOM 117 N ASP A 9 10.139 6.463 5.332 1.00 0.00 N ATOM 118 CA ASP A 9 10.043 6.164 6.791 1.00 0.00 C ATOM 119 C ASP A 9 8.608 5.782 7.158 1.00 0.00 C ATOM 120 O ASP A 9 8.151 6.027 8.257 1.00 0.00 O ATOM 121 CB ASP A 9 10.447 7.463 7.489 1.00 0.00 C ATOM 122 CG ASP A 9 11.760 7.251 8.244 1.00 0.00 C ATOM 123 OD1 ASP A 9 12.794 7.216 7.598 1.00 0.00 O ATOM 124 OD2 ASP A 9 11.710 7.127 9.457 1.00 0.00 O ATOM 0 H ASP A 9 9.336 6.951 4.935 1.00 0.00 H new ATOM 0 HA ASP A 9 10.679 5.329 7.084 1.00 0.00 H new ATOM 0 HB2 ASP A 9 10.562 8.261 6.756 1.00 0.00 H new ATOM 0 HB3 ASP A 9 9.664 7.775 8.180 1.00 0.00 H new ATOM 129 N MET A 10 7.891 5.182 6.247 1.00 0.00 N ATOM 130 CA MET A 10 6.484 4.785 6.546 1.00 0.00 C ATOM 131 C MET A 10 6.140 3.475 5.832 1.00 0.00 C ATOM 132 O MET A 10 4.989 3.103 5.718 1.00 0.00 O ATOM 133 CB MET A 10 5.626 5.930 6.006 1.00 0.00 C ATOM 134 CG MET A 10 4.292 5.965 6.754 1.00 0.00 C ATOM 135 SD MET A 10 4.593 6.281 8.510 1.00 0.00 S ATOM 136 CE MET A 10 3.131 7.304 8.811 1.00 0.00 C ATOM 0 H MET A 10 8.218 4.949 5.309 1.00 0.00 H new ATOM 0 HA MET A 10 6.320 4.619 7.611 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.148 6.879 6.128 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.453 5.796 4.938 1.00 0.00 H new ATOM 0 HG2 MET A 10 3.650 6.742 6.339 1.00 0.00 H new ATOM 0 HG3 MET A 10 3.768 5.018 6.629 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.115 7.617 9.855 1.00 0.00 H new ATOM 0 HE2 MET A 10 3.164 8.184 8.169 1.00 0.00 H new ATOM 0 HE3 MET A 10 2.232 6.728 8.591 1.00 0.00 H new ATOM 146 N ASN A 11 7.128 2.772 5.350 1.00 0.00 N ATOM 147 CA ASN A 11 6.854 1.488 4.644 1.00 0.00 C ATOM 148 C ASN A 11 7.333 0.305 5.491 1.00 0.00 C ATOM 149 O ASN A 11 8.350 -0.299 5.212 1.00 0.00 O ATOM 150 CB ASN A 11 7.651 1.573 3.342 1.00 0.00 C ATOM 151 CG ASN A 11 7.167 0.492 2.374 1.00 0.00 C ATOM 152 OD1 ASN A 11 6.088 0.592 1.823 1.00 0.00 O ATOM 153 ND2 ASN A 11 7.924 -0.545 2.142 1.00 0.00 N ATOM 0 H ASN A 11 8.113 3.031 5.414 1.00 0.00 H new ATOM 0 HA ASN A 11 5.790 1.337 4.461 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.529 2.559 2.893 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.714 1.444 3.545 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.610 -1.272 1.498 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.829 -0.629 2.604 1.00 0.00 H new ATOM 160 N GLY A 12 6.609 -0.030 6.523 1.00 0.00 N ATOM 161 CA GLY A 12 7.023 -1.173 7.384 1.00 0.00 C ATOM 162 C GLY A 12 5.883 -2.191 7.468 1.00 0.00 C ATOM 163 O GLY A 12 6.039 -3.269 8.008 1.00 0.00 O ATOM 0 H GLY A 12 5.749 0.438 6.807 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.916 -1.645 6.975 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.280 -0.816 8.381 1.00 0.00 H new ATOM 167 N TYR A 13 4.737 -1.857 6.940 1.00 0.00 N ATOM 168 CA TYR A 13 3.588 -2.806 6.990 1.00 0.00 C ATOM 169 C TYR A 13 3.515 -3.612 5.690 1.00 0.00 C ATOM 170 O TYR A 13 3.610 -4.823 5.694 1.00 0.00 O ATOM 171 CB TYR A 13 2.353 -1.919 7.144 1.00 0.00 C ATOM 172 CG TYR A 13 1.109 -2.742 6.913 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.770 -3.761 7.810 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.293 -2.483 5.805 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.385 -4.523 7.599 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.862 -3.244 5.593 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.201 -4.265 6.490 1.00 0.00 C ATOM 178 OH TYR A 13 -2.340 -5.016 6.281 1.00 0.00 O ATOM 0 H TYR A 13 4.547 -0.969 6.476 1.00 0.00 H new ATOM 0 HA TYR A 13 3.677 -3.525 7.804 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.331 -1.479 8.141 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.394 -1.094 6.432 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.399 -3.960 8.665 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.555 -1.696 5.114 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.647 -5.310 8.291 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.492 -3.044 4.738 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.349 -5.347 5.359 1.00 0.00 H new ATOM 188 N CYS A 14 3.350 -2.948 4.579 1.00 0.00 N ATOM 189 CA CYS A 14 3.272 -3.676 3.279 1.00 0.00 C ATOM 190 C CYS A 14 4.681 -3.958 2.747 1.00 0.00 C ATOM 191 O CYS A 14 5.498 -3.067 2.619 1.00 0.00 O ATOM 192 CB CYS A 14 2.520 -2.732 2.339 1.00 0.00 C ATOM 193 SG CYS A 14 3.392 -1.150 2.237 1.00 0.00 S ATOM 0 H CYS A 14 3.266 -1.934 4.514 1.00 0.00 H new ATOM 0 HA CYS A 14 2.770 -4.639 3.373 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.439 -3.178 1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.504 -2.575 2.702 1.00 0.00 H new ATOM 0 HG CYS A 14 2.547 -0.206 1.946 1.00 0.00 H new ATOM 198 N LEU A 15 4.974 -5.193 2.437 1.00 0.00 N ATOM 199 CA LEU A 15 6.332 -5.530 1.916 1.00 0.00 C ATOM 200 C LEU A 15 6.354 -5.436 0.387 1.00 0.00 C ATOM 201 O LEU A 15 7.262 -4.878 -0.197 1.00 0.00 O ATOM 202 CB LEU A 15 6.593 -6.973 2.362 1.00 0.00 C ATOM 203 CG LEU A 15 6.333 -7.129 3.866 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.072 -8.365 4.383 1.00 0.00 C ATOM 205 CD2 LEU A 15 6.834 -5.891 4.618 1.00 0.00 C ATOM 0 H LEU A 15 4.333 -5.982 2.522 1.00 0.00 H new ATOM 0 HA LEU A 15 7.092 -4.844 2.291 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.950 -7.654 1.804 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.623 -7.249 2.135 1.00 0.00 H new ATOM 0 HG LEU A 15 5.261 -7.240 4.032 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.889 -8.478 5.452 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.713 -9.250 3.858 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.142 -8.249 4.209 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.645 -6.012 5.685 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.904 -5.772 4.451 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.310 -5.007 4.254 1.00 0.00 H new ATOM 217 N HIS A 16 5.365 -5.984 -0.265 1.00 0.00 N ATOM 218 CA HIS A 16 5.333 -5.935 -1.756 1.00 0.00 C ATOM 219 C HIS A 16 4.228 -4.988 -2.231 1.00 0.00 C ATOM 220 O HIS A 16 3.171 -5.414 -2.650 1.00 0.00 O ATOM 221 CB HIS A 16 5.032 -7.369 -2.202 1.00 0.00 C ATOM 222 CG HIS A 16 5.814 -8.337 -1.358 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.441 -8.643 -0.061 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.954 -9.060 -1.603 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.341 -9.515 0.425 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.286 -9.805 -0.475 1.00 0.00 N ATOM 0 H HIS A 16 4.577 -6.464 0.170 1.00 0.00 H new ATOM 0 HA HIS A 16 6.271 -5.568 -2.172 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.965 -7.572 -2.111 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.292 -7.495 -3.253 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.509 -9.052 -2.529 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.305 -9.931 1.421 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.079 -10.436 -0.360 1.00 0.00 H new ATOM 234 N GLY A 17 4.462 -3.707 -2.168 1.00 0.00 N ATOM 235 CA GLY A 17 3.423 -2.740 -2.616 1.00 0.00 C ATOM 236 C GLY A 17 3.990 -1.321 -2.570 1.00 0.00 C ATOM 237 O GLY A 17 5.186 -1.122 -2.501 1.00 0.00 O ATOM 0 H GLY A 17 5.327 -3.289 -1.826 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.100 -2.981 -3.629 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.544 -2.812 -1.975 1.00 0.00 H new ATOM 241 N GLN A 18 3.140 -0.334 -2.608 1.00 0.00 N ATOM 242 CA GLN A 18 3.629 1.074 -2.566 1.00 0.00 C ATOM 243 C GLN A 18 2.893 1.859 -1.478 1.00 0.00 C ATOM 244 O GLN A 18 1.771 1.551 -1.125 1.00 0.00 O ATOM 245 CB GLN A 18 3.309 1.644 -3.948 1.00 0.00 C ATOM 246 CG GLN A 18 4.026 0.823 -5.020 1.00 0.00 C ATOM 247 CD GLN A 18 5.400 1.435 -5.298 1.00 0.00 C ATOM 248 OE1 GLN A 18 6.267 1.423 -4.447 1.00 0.00 O ATOM 249 NE2 GLN A 18 5.638 1.971 -6.464 1.00 0.00 N ATOM 0 H GLN A 18 2.127 -0.440 -2.666 1.00 0.00 H new ATOM 0 HA GLN A 18 4.692 1.135 -2.335 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.233 1.625 -4.120 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.622 2.687 -4.004 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.136 -0.210 -4.689 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.433 0.803 -5.935 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.910 1.981 -7.179 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.552 2.380 -6.661 1.00 0.00 H new ATOM 258 N CYS A 19 3.517 2.874 -0.945 1.00 0.00 N ATOM 259 CA CYS A 19 2.854 3.681 0.119 1.00 0.00 C ATOM 260 C CYS A 19 1.930 4.725 -0.511 1.00 0.00 C ATOM 261 O CYS A 19 2.144 5.169 -1.622 1.00 0.00 O ATOM 262 CB CYS A 19 4.000 4.362 0.869 1.00 0.00 C ATOM 263 SG CYS A 19 3.642 4.363 2.644 1.00 0.00 S ATOM 0 H CYS A 19 4.456 3.179 -1.200 1.00 0.00 H new ATOM 0 HA CYS A 19 2.240 3.070 0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.937 3.839 0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.126 5.384 0.512 1.00 0.00 H new ATOM 0 HG CYS A 19 3.230 5.543 3.003 1.00 0.00 H new ATOM 268 N ILE A 20 0.902 5.122 0.188 1.00 0.00 N ATOM 269 CA ILE A 20 -0.039 6.139 -0.375 1.00 0.00 C ATOM 270 C ILE A 20 -0.714 6.904 0.769 1.00 0.00 C ATOM 271 O ILE A 20 -0.382 6.726 1.924 1.00 0.00 O ATOM 272 CB ILE A 20 -1.087 5.358 -1.188 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.530 4.003 -1.646 1.00 0.00 C ATOM 274 CG2 ILE A 20 -1.470 6.172 -2.425 1.00 0.00 C ATOM 275 CD1 ILE A 20 -1.647 3.188 -2.301 1.00 0.00 C ATOM 0 H ILE A 20 0.671 4.788 1.124 1.00 0.00 H new ATOM 0 HA ILE A 20 0.480 6.865 -1.002 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.956 5.186 -0.553 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.287 4.153 -2.352 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.120 3.460 -0.795 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.212 5.624 -3.006 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.887 7.130 -2.115 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.584 6.342 -3.037 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.252 2.226 -2.627 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.449 3.026 -1.581 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.036 3.731 -3.162 1.00 0.00 H new ATOM 287 N TYR A 21 -1.659 7.752 0.463 1.00 0.00 N ATOM 288 CA TYR A 21 -2.346 8.519 1.543 1.00 0.00 C ATOM 289 C TYR A 21 -3.805 8.776 1.161 1.00 0.00 C ATOM 290 O TYR A 21 -4.103 9.190 0.058 1.00 0.00 O ATOM 291 CB TYR A 21 -1.577 9.835 1.641 1.00 0.00 C ATOM 292 CG TYR A 21 -2.326 10.789 2.539 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.372 11.560 2.021 1.00 0.00 C ATOM 294 CD2 TYR A 21 -1.973 10.903 3.889 1.00 0.00 C ATOM 295 CE1 TYR A 21 -4.068 12.445 2.853 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.669 11.787 4.721 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.716 12.559 4.203 1.00 0.00 C ATOM 298 OH TYR A 21 -4.401 13.431 5.024 1.00 0.00 O ATOM 0 H TYR A 21 -1.984 7.947 -0.484 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.357 7.981 2.491 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.577 9.656 2.036 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.455 10.272 0.650 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.643 11.472 0.979 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.164 10.309 4.288 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.876 13.040 2.453 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.399 11.874 5.763 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.031 13.386 5.930 1.00 0.00 H new ATOM 308 N LEU A 22 -4.717 8.535 2.063 1.00 0.00 N ATOM 309 CA LEU A 22 -6.156 8.766 1.742 1.00 0.00 C ATOM 310 C LEU A 22 -6.592 10.161 2.207 1.00 0.00 C ATOM 311 O LEU A 22 -6.286 10.585 3.304 1.00 0.00 O ATOM 312 CB LEU A 22 -6.907 7.678 2.508 1.00 0.00 C ATOM 313 CG LEU A 22 -7.334 6.569 1.542 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.527 7.046 0.713 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.174 6.214 0.608 1.00 0.00 C ATOM 0 H LEU A 22 -4.530 8.190 3.004 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.354 8.721 0.671 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.271 7.266 3.292 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.782 8.103 2.999 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.616 5.685 2.115 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.831 6.257 0.025 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.357 7.289 1.376 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.244 7.933 0.146 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.486 5.425 -0.076 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.884 7.096 0.036 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.325 5.869 1.198 1.00 0.00 H new ATOM 327 N VAL A 23 -7.302 10.877 1.375 1.00 0.00 N ATOM 328 CA VAL A 23 -7.757 12.246 1.762 1.00 0.00 C ATOM 329 C VAL A 23 -9.128 12.186 2.442 1.00 0.00 C ATOM 330 O VAL A 23 -9.463 13.026 3.253 1.00 0.00 O ATOM 331 CB VAL A 23 -7.841 13.024 0.453 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.992 12.476 -0.389 1.00 0.00 C ATOM 333 CG2 VAL A 23 -8.092 14.503 0.757 1.00 0.00 C ATOM 0 H VAL A 23 -7.587 10.573 0.444 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.076 12.716 2.472 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.905 12.918 -0.096 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.054 13.031 -1.325 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.817 11.422 -0.603 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.928 12.584 0.159 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.152 15.061 -0.177 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.029 14.608 1.304 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.273 14.894 1.361 1.00 0.00 H new ATOM 343 N ASP A 24 -9.919 11.196 2.131 1.00 0.00 N ATOM 344 CA ASP A 24 -11.259 11.091 2.781 1.00 0.00 C ATOM 345 C ASP A 24 -11.079 10.525 4.190 1.00 0.00 C ATOM 346 O ASP A 24 -11.953 10.608 5.030 1.00 0.00 O ATOM 347 CB ASP A 24 -12.057 10.124 1.907 1.00 0.00 C ATOM 348 CG ASP A 24 -11.270 8.824 1.734 1.00 0.00 C ATOM 349 OD1 ASP A 24 -10.655 8.395 2.696 1.00 0.00 O ATOM 350 OD2 ASP A 24 -11.296 8.279 0.643 1.00 0.00 O ATOM 0 H ASP A 24 -9.699 10.460 1.460 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.767 12.051 2.869 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -13.025 9.918 2.365 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -12.254 10.574 0.934 1.00 0.00 H new ATOM 355 N MET A 25 -9.929 9.970 4.449 1.00 0.00 N ATOM 356 CA MET A 25 -9.631 9.409 5.790 1.00 0.00 C ATOM 357 C MET A 25 -8.153 9.654 6.087 1.00 0.00 C ATOM 358 O MET A 25 -7.366 8.734 6.160 1.00 0.00 O ATOM 359 CB MET A 25 -9.925 7.912 5.675 1.00 0.00 C ATOM 360 CG MET A 25 -10.583 7.420 6.966 1.00 0.00 C ATOM 361 SD MET A 25 -11.308 5.785 6.687 1.00 0.00 S ATOM 362 CE MET A 25 -13.040 6.268 6.878 1.00 0.00 C ATOM 0 H MET A 25 -9.170 9.881 3.773 1.00 0.00 H new ATOM 0 HA MET A 25 -10.218 9.858 6.591 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.581 7.724 4.825 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.002 7.362 5.493 1.00 0.00 H new ATOM 0 HG2 MET A 25 -9.845 7.371 7.767 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.354 8.122 7.285 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.678 5.395 6.743 1.00 0.00 H new ATOM 0 HE2 MET A 25 -13.195 6.680 7.875 1.00 0.00 H new ATOM 0 HE3 MET A 25 -13.292 7.021 6.131 1.00 0.00 H new ATOM 372 N SER A 26 -7.784 10.905 6.217 1.00 0.00 N ATOM 373 CA SER A 26 -6.357 11.277 6.472 1.00 0.00 C ATOM 374 C SER A 26 -5.613 10.180 7.233 1.00 0.00 C ATOM 375 O SER A 26 -5.548 10.178 8.446 1.00 0.00 O ATOM 376 CB SER A 26 -6.428 12.557 7.304 1.00 0.00 C ATOM 377 OG SER A 26 -7.317 12.359 8.395 1.00 0.00 O ATOM 0 H SER A 26 -8.423 11.698 6.156 1.00 0.00 H new ATOM 0 HA SER A 26 -5.809 11.415 5.540 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.436 12.821 7.671 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.771 13.387 6.687 1.00 0.00 H new ATOM 0 HG SER A 26 -7.062 11.548 8.882 1.00 0.00 H new ATOM 383 N GLN A 27 -5.041 9.253 6.516 1.00 0.00 N ATOM 384 CA GLN A 27 -4.284 8.150 7.168 1.00 0.00 C ATOM 385 C GLN A 27 -3.334 7.508 6.152 1.00 0.00 C ATOM 386 O GLN A 27 -3.324 7.863 4.986 1.00 0.00 O ATOM 387 CB GLN A 27 -5.350 7.155 7.651 1.00 0.00 C ATOM 388 CG GLN A 27 -5.713 6.177 6.530 1.00 0.00 C ATOM 389 CD GLN A 27 -7.038 5.487 6.862 1.00 0.00 C ATOM 390 OE1 GLN A 27 -8.069 6.125 6.927 1.00 0.00 O ATOM 391 NE2 GLN A 27 -7.052 4.200 7.079 1.00 0.00 N ATOM 0 H GLN A 27 -5.066 9.213 5.497 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.669 8.494 7.999 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.978 6.605 8.516 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.240 7.694 7.974 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.795 6.709 5.582 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.924 5.434 6.411 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.186 3.664 7.024 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.929 3.730 7.303 1.00 0.00 H new ATOM 400 N ASN A 28 -2.537 6.571 6.581 1.00 0.00 N ATOM 401 CA ASN A 28 -1.588 5.913 5.637 1.00 0.00 C ATOM 402 C ASN A 28 -2.301 4.820 4.837 1.00 0.00 C ATOM 403 O ASN A 28 -3.097 4.067 5.363 1.00 0.00 O ATOM 404 CB ASN A 28 -0.501 5.307 6.525 1.00 0.00 C ATOM 405 CG ASN A 28 0.697 4.904 5.663 1.00 0.00 C ATOM 406 OD1 ASN A 28 1.642 5.656 5.528 1.00 0.00 O ATOM 407 ND2 ASN A 28 0.698 3.741 5.069 1.00 0.00 N ATOM 0 H ASN A 28 -2.500 6.232 7.542 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.178 6.615 4.912 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.192 6.028 7.282 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.891 4.437 7.053 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.492 3.464 4.492 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.095 3.110 5.182 1.00 0.00 H new ATOM 414 N TYR A 29 -2.015 4.727 3.569 1.00 0.00 N ATOM 415 CA TYR A 29 -2.667 3.685 2.725 1.00 0.00 C ATOM 416 C TYR A 29 -1.602 2.891 1.965 1.00 0.00 C ATOM 417 O TYR A 29 -0.872 3.432 1.162 1.00 0.00 O ATOM 418 CB TYR A 29 -3.551 4.463 1.755 1.00 0.00 C ATOM 419 CG TYR A 29 -4.395 3.498 0.957 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.813 2.730 -0.058 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.762 3.372 1.235 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.597 1.835 -0.797 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.546 2.477 0.496 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.964 1.709 -0.519 1.00 0.00 C ATOM 425 OH TYR A 29 -6.736 0.828 -1.248 1.00 0.00 O ATOM 0 H TYR A 29 -1.355 5.330 3.078 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.242 2.969 3.313 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.191 5.154 2.304 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.934 5.063 1.086 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.759 2.828 -0.272 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.211 3.964 2.018 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.148 1.243 -1.580 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.600 2.379 0.710 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.662 0.862 -0.928 1.00 0.00 H new ATOM 435 N CYS A 30 -1.499 1.614 2.216 1.00 0.00 N ATOM 436 CA CYS A 30 -0.471 0.802 1.505 1.00 0.00 C ATOM 437 C CYS A 30 -1.137 -0.225 0.584 1.00 0.00 C ATOM 438 O CYS A 30 -1.841 -1.109 1.031 1.00 0.00 O ATOM 439 CB CYS A 30 0.311 0.093 2.612 1.00 0.00 C ATOM 440 SG CYS A 30 1.691 1.138 3.139 1.00 0.00 S ATOM 0 H CYS A 30 -2.079 1.100 2.879 1.00 0.00 H new ATOM 0 HA CYS A 30 0.171 1.419 0.877 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.344 -0.117 3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.684 -0.866 2.252 1.00 0.00 H new ATOM 0 HG CYS A 30 2.774 0.423 3.211 1.00 0.00 H new ATOM 445 N ARG A 31 -0.912 -0.123 -0.698 1.00 0.00 N ATOM 446 CA ARG A 31 -1.525 -1.104 -1.639 1.00 0.00 C ATOM 447 C ARG A 31 -0.564 -2.274 -1.865 1.00 0.00 C ATOM 448 O ARG A 31 0.599 -2.084 -2.162 1.00 0.00 O ATOM 449 CB ARG A 31 -1.752 -0.333 -2.944 1.00 0.00 C ATOM 450 CG ARG A 31 -1.963 -1.323 -4.094 1.00 0.00 C ATOM 451 CD ARG A 31 -3.179 -0.901 -4.922 1.00 0.00 C ATOM 452 NE ARG A 31 -4.300 -0.817 -3.945 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.457 -0.347 -4.320 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.672 0.940 -4.313 1.00 0.00 N ATOM 455 NH2 ARG A 31 -6.400 -1.165 -4.703 1.00 0.00 N ATOM 0 H ARG A 31 -0.332 0.595 -1.133 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.457 -1.519 -1.254 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.621 0.318 -2.847 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.895 0.307 -3.154 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.075 -1.356 -4.725 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.111 -2.328 -3.699 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.010 0.058 -5.412 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.393 -1.626 -5.707 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.163 -1.127 -2.983 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.935 1.579 -4.014 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.577 1.307 -4.606 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.231 -2.171 -4.709 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.305 -0.798 -4.996 1.00 0.00 H new ATOM 469 N CYS A 32 -1.038 -3.479 -1.725 1.00 0.00 N ATOM 470 CA CYS A 32 -0.143 -4.657 -1.931 1.00 0.00 C ATOM 471 C CYS A 32 0.030 -4.935 -3.424 1.00 0.00 C ATOM 472 O CYS A 32 -0.588 -4.303 -4.259 1.00 0.00 O ATOM 473 CB CYS A 32 -0.846 -5.835 -1.248 1.00 0.00 C ATOM 474 SG CYS A 32 -0.763 -5.627 0.548 1.00 0.00 S ATOM 0 H CYS A 32 -2.002 -3.702 -1.478 1.00 0.00 H new ATOM 0 HA CYS A 32 0.851 -4.487 -1.517 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.886 -5.889 -1.571 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.373 -6.773 -1.539 1.00 0.00 H new ATOM 0 HG CYS A 32 0.475 -5.702 0.937 1.00 0.00 H new ATOM 479 N GLU A 33 0.864 -5.876 -3.768 1.00 0.00 N ATOM 480 CA GLU A 33 1.074 -6.193 -5.209 1.00 0.00 C ATOM 481 C GLU A 33 -0.068 -7.072 -5.719 1.00 0.00 C ATOM 482 O GLU A 33 -0.218 -8.211 -5.322 1.00 0.00 O ATOM 483 CB GLU A 33 2.404 -6.947 -5.260 1.00 0.00 C ATOM 484 CG GLU A 33 2.514 -7.713 -6.581 1.00 0.00 C ATOM 485 CD GLU A 33 3.849 -8.458 -6.632 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.862 -7.837 -6.354 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.836 -9.636 -6.948 1.00 0.00 O ATOM 0 H GLU A 33 1.409 -6.439 -3.115 1.00 0.00 H new ATOM 0 HA GLU A 33 1.093 -5.301 -5.835 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.234 -6.247 -5.165 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.473 -7.639 -4.421 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.688 -8.419 -6.674 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.439 -7.022 -7.421 1.00 0.00 H new ATOM 494 N VAL A 34 -0.874 -6.549 -6.598 1.00 0.00 N ATOM 495 CA VAL A 34 -2.009 -7.350 -7.136 1.00 0.00 C ATOM 496 C VAL A 34 -1.517 -8.740 -7.546 1.00 0.00 C ATOM 497 O VAL A 34 -0.858 -8.904 -8.554 1.00 0.00 O ATOM 498 CB VAL A 34 -2.505 -6.572 -8.355 1.00 0.00 C ATOM 499 CG1 VAL A 34 -3.744 -7.262 -8.927 1.00 0.00 C ATOM 500 CG2 VAL A 34 -2.867 -5.145 -7.939 1.00 0.00 C ATOM 0 H VAL A 34 -0.797 -5.602 -6.968 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.801 -7.494 -6.401 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.720 -6.542 -9.111 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.100 -6.709 -9.796 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.490 -8.280 -9.223 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.527 -7.290 -8.169 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.220 -4.591 -8.809 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.652 -5.174 -7.184 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.986 -4.651 -7.528 1.00 0.00 H new ATOM 510 N GLY A 35 -1.830 -9.742 -6.770 1.00 0.00 N ATOM 511 CA GLY A 35 -1.378 -11.119 -7.116 1.00 0.00 C ATOM 512 C GLY A 35 -1.000 -11.875 -5.840 1.00 0.00 C ATOM 513 O GLY A 35 -0.756 -13.066 -5.866 1.00 0.00 O ATOM 0 H GLY A 35 -2.378 -9.667 -5.913 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.170 -11.650 -7.643 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.522 -11.073 -7.789 1.00 0.00 H new ATOM 517 N TYR A 36 -0.948 -11.200 -4.724 1.00 0.00 N ATOM 518 CA TYR A 36 -0.585 -11.894 -3.455 1.00 0.00 C ATOM 519 C TYR A 36 -1.796 -12.651 -2.906 1.00 0.00 C ATOM 520 O TYR A 36 -2.878 -12.582 -3.453 1.00 0.00 O ATOM 521 CB TYR A 36 -0.154 -10.783 -2.498 1.00 0.00 C ATOM 522 CG TYR A 36 1.329 -10.899 -2.244 1.00 0.00 C ATOM 523 CD1 TYR A 36 1.796 -11.731 -1.222 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.235 -10.185 -3.037 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.171 -11.851 -0.992 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.611 -10.302 -2.805 1.00 0.00 C ATOM 527 CZ TYR A 36 4.079 -11.136 -1.783 1.00 0.00 C ATOM 528 OH TYR A 36 5.435 -11.253 -1.556 1.00 0.00 O ATOM 0 H TYR A 36 -1.140 -10.202 -4.636 1.00 0.00 H new ATOM 0 HA TYR A 36 0.208 -12.629 -3.596 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.387 -9.807 -2.925 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.704 -10.860 -1.560 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.096 -12.281 -0.610 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.873 -9.544 -3.827 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.532 -12.495 -0.204 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.311 -9.749 -3.414 1.00 0.00 H new ATOM 0 HH TYR A 36 5.893 -11.442 -2.401 1.00 0.00 H new ATOM 538 N THR A 37 -1.626 -13.380 -1.835 1.00 0.00 N ATOM 539 CA THR A 37 -2.786 -14.144 -1.276 1.00 0.00 C ATOM 540 C THR A 37 -3.156 -13.612 0.112 1.00 0.00 C ATOM 541 O THR A 37 -3.636 -14.335 0.963 1.00 0.00 O ATOM 542 CB THR A 37 -2.341 -15.618 -1.211 1.00 0.00 C ATOM 543 OG1 THR A 37 -2.907 -16.239 -0.068 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.812 -15.726 -1.140 1.00 0.00 C ATOM 0 H THR A 37 -0.747 -13.481 -1.327 1.00 0.00 H new ATOM 0 HA THR A 37 -3.675 -14.037 -1.898 1.00 0.00 H new ATOM 0 HB THR A 37 -2.686 -16.119 -2.116 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.376 -17.026 0.173 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.523 -16.776 -1.095 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.373 -15.267 -2.026 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.452 -15.212 -0.249 1.00 0.00 H new ATOM 552 N GLY A 38 -2.952 -12.349 0.340 1.00 0.00 N ATOM 553 CA GLY A 38 -3.303 -11.768 1.666 1.00 0.00 C ATOM 554 C GLY A 38 -3.446 -10.251 1.536 1.00 0.00 C ATOM 555 O GLY A 38 -2.872 -9.637 0.658 1.00 0.00 O ATOM 0 H GLY A 38 -2.558 -11.691 -0.333 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.234 -12.202 2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.531 -12.010 2.397 1.00 0.00 H new ATOM 559 N VAL A 39 -4.200 -9.640 2.408 1.00 0.00 N ATOM 560 CA VAL A 39 -4.372 -8.160 2.339 1.00 0.00 C ATOM 561 C VAL A 39 -3.219 -7.470 3.070 1.00 0.00 C ATOM 562 O VAL A 39 -3.413 -6.528 3.815 1.00 0.00 O ATOM 563 CB VAL A 39 -5.700 -7.884 3.043 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.579 -8.244 4.524 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.051 -6.401 2.905 1.00 0.00 C ATOM 0 H VAL A 39 -4.705 -10.101 3.165 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.372 -7.785 1.315 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.485 -8.488 2.587 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.527 -8.047 5.025 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.330 -9.300 4.622 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.794 -7.642 4.982 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.998 -6.203 3.407 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.266 -5.797 3.360 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.139 -6.145 1.849 1.00 0.00 H new ATOM 575 N ARG A 40 -2.020 -7.941 2.868 1.00 0.00 N ATOM 576 CA ARG A 40 -0.846 -7.332 3.550 1.00 0.00 C ATOM 577 C ARG A 40 0.445 -7.707 2.805 1.00 0.00 C ATOM 578 O ARG A 40 1.524 -7.670 3.357 1.00 0.00 O ATOM 579 CB ARG A 40 -0.878 -7.926 4.957 1.00 0.00 C ATOM 580 CG ARG A 40 0.362 -7.482 5.743 1.00 0.00 C ATOM 581 CD ARG A 40 1.169 -8.698 6.224 1.00 0.00 C ATOM 582 NE ARG A 40 0.965 -9.770 5.207 1.00 0.00 N ATOM 583 CZ ARG A 40 0.678 -10.983 5.594 1.00 0.00 C ATOM 584 NH1 ARG A 40 1.516 -11.642 6.346 1.00 0.00 N ATOM 585 NH2 ARG A 40 -0.447 -11.535 5.230 1.00 0.00 N ATOM 0 H ARG A 40 -1.803 -8.727 2.255 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.877 -6.243 3.573 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.781 -7.605 5.476 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.912 -9.014 4.900 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.989 -6.850 5.115 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.059 -6.880 6.599 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.226 -8.449 6.319 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.829 -9.025 7.207 1.00 0.00 H new ATOM 0 HE ARG A 40 1.049 -9.556 4.213 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.395 -11.209 6.631 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.293 -12.590 6.649 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -1.102 -11.019 4.643 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.671 -12.483 5.532 1.00 0.00 H new ATOM 599 N CYS A 41 0.326 -8.059 1.545 1.00 0.00 N ATOM 600 CA CYS A 41 1.522 -8.439 0.724 1.00 0.00 C ATOM 601 C CYS A 41 2.629 -9.040 1.592 1.00 0.00 C ATOM 602 O CYS A 41 3.462 -8.337 2.130 1.00 0.00 O ATOM 603 CB CYS A 41 2.001 -7.144 0.058 1.00 0.00 C ATOM 604 SG CYS A 41 2.128 -5.820 1.286 1.00 0.00 S ATOM 0 H CYS A 41 -0.562 -8.099 1.044 1.00 0.00 H new ATOM 0 HA CYS A 41 1.264 -9.201 -0.011 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.970 -7.306 -0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.307 -6.853 -0.730 1.00 0.00 H new ATOM 0 HG CYS A 41 2.279 -6.338 2.469 1.00 0.00 H new ATOM 609 N GLU A 42 2.646 -10.334 1.726 1.00 0.00 N ATOM 610 CA GLU A 42 3.703 -10.985 2.552 1.00 0.00 C ATOM 611 C GLU A 42 3.931 -12.420 2.079 1.00 0.00 C ATOM 612 O GLU A 42 5.054 -12.872 1.962 1.00 0.00 O ATOM 613 CB GLU A 42 3.165 -10.972 3.979 1.00 0.00 C ATOM 614 CG GLU A 42 4.229 -11.524 4.931 1.00 0.00 C ATOM 615 CD GLU A 42 4.032 -13.033 5.096 1.00 0.00 C ATOM 616 OE1 GLU A 42 4.596 -13.772 4.306 1.00 0.00 O ATOM 617 OE2 GLU A 42 3.323 -13.422 6.009 1.00 0.00 O ATOM 0 H GLU A 42 1.974 -10.972 1.300 1.00 0.00 H new ATOM 0 HA GLU A 42 4.659 -10.467 2.476 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.895 -9.956 4.268 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.258 -11.573 4.042 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.225 -11.317 4.540 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.158 -11.029 5.900 1.00 0.00 H new ATOM 624 N HIS A 43 2.880 -13.143 1.797 1.00 0.00 N ATOM 625 CA HIS A 43 3.060 -14.544 1.326 1.00 0.00 C ATOM 626 C HIS A 43 2.490 -14.709 -0.089 1.00 0.00 C ATOM 627 O HIS A 43 1.363 -14.341 -0.381 1.00 0.00 O ATOM 628 CB HIS A 43 2.359 -15.420 2.378 1.00 0.00 C ATOM 629 CG HIS A 43 0.976 -15.839 1.951 1.00 0.00 C ATOM 630 ND1 HIS A 43 -0.156 -15.132 2.325 1.00 0.00 N ATOM 631 CD2 HIS A 43 0.524 -16.934 1.258 1.00 0.00 C ATOM 632 CE1 HIS A 43 -1.225 -15.809 1.868 1.00 0.00 C ATOM 633 NE2 HIS A 43 -0.867 -16.914 1.210 1.00 0.00 N ATOM 0 H HIS A 43 1.913 -12.826 1.872 1.00 0.00 H new ATOM 0 HA HIS A 43 4.107 -14.835 1.240 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.962 -16.308 2.567 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.295 -14.872 3.318 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.175 -14.258 2.851 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.151 -17.695 0.817 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -2.248 -15.497 2.016 1.00 0.00 H new ATOM 641 N PHE A 44 3.293 -15.236 -0.973 1.00 0.00 N ATOM 642 CA PHE A 44 2.869 -15.422 -2.390 1.00 0.00 C ATOM 643 C PHE A 44 2.145 -16.760 -2.562 1.00 0.00 C ATOM 644 O PHE A 44 2.637 -17.800 -2.173 1.00 0.00 O ATOM 645 CB PHE A 44 4.187 -15.406 -3.168 1.00 0.00 C ATOM 646 CG PHE A 44 3.930 -15.462 -4.656 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.139 -14.486 -5.273 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.498 -16.487 -5.421 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.915 -14.536 -6.653 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.272 -16.538 -6.802 1.00 0.00 C ATOM 651 CZ PHE A 44 3.481 -15.562 -7.419 1.00 0.00 C ATOM 0 H PHE A 44 4.241 -15.551 -0.769 1.00 0.00 H new ATOM 0 HA PHE A 44 2.172 -14.657 -2.732 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.748 -14.504 -2.925 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.802 -16.254 -2.868 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.701 -13.694 -4.683 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.111 -17.239 -4.946 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.305 -13.782 -7.128 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.708 -17.331 -7.391 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.308 -15.600 -8.484 1.00 0.00 H new ATOM 661 N PHE A 45 0.976 -16.736 -3.140 1.00 0.00 N ATOM 662 CA PHE A 45 0.210 -17.998 -3.337 1.00 0.00 C ATOM 663 C PHE A 45 0.523 -18.591 -4.718 1.00 0.00 C ATOM 664 O PHE A 45 0.572 -19.793 -4.892 1.00 0.00 O ATOM 665 CB PHE A 45 -1.260 -17.569 -3.212 1.00 0.00 C ATOM 666 CG PHE A 45 -2.114 -18.197 -4.295 1.00 0.00 C ATOM 667 CD1 PHE A 45 -2.366 -19.574 -4.280 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.651 -17.399 -5.311 1.00 0.00 C ATOM 669 CE1 PHE A 45 -3.154 -20.153 -5.282 1.00 0.00 C ATOM 670 CE2 PHE A 45 -3.440 -17.976 -6.313 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.691 -19.354 -6.298 1.00 0.00 C ATOM 0 H PHE A 45 0.517 -15.893 -3.486 1.00 0.00 H new ATOM 0 HA PHE A 45 0.461 -18.776 -2.616 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.642 -17.857 -2.233 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.330 -16.483 -3.275 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.952 -20.190 -3.495 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.457 -16.337 -5.322 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -3.347 -21.215 -5.271 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.855 -17.359 -7.097 1.00 0.00 H new ATOM 0 HZ PHE A 45 -4.299 -19.800 -7.071 1.00 0.00 H new ATOM 681 N LEU A 46 0.728 -17.757 -5.697 1.00 0.00 N ATOM 682 CA LEU A 46 1.030 -18.271 -7.063 1.00 0.00 C ATOM 683 C LEU A 46 2.501 -18.683 -7.160 1.00 0.00 C ATOM 684 O LEU A 46 3.130 -18.805 -6.122 1.00 0.00 O ATOM 685 CB LEU A 46 0.737 -17.098 -7.998 1.00 0.00 C ATOM 686 CG LEU A 46 -0.767 -16.826 -8.020 1.00 0.00 C ATOM 687 CD1 LEU A 46 -1.013 -15.319 -7.939 1.00 0.00 C ATOM 688 CD2 LEU A 46 -1.363 -17.370 -9.319 1.00 0.00 C ATOM 689 OXT LEU A 46 2.971 -18.871 -8.269 1.00 0.00 O ATOM 0 H LEU A 46 0.700 -16.741 -5.612 1.00 0.00 H new ATOM 0 HA LEU A 46 0.438 -19.151 -7.315 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.273 -16.210 -7.663 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.091 -17.324 -9.004 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.238 -17.318 -7.169 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.085 -15.124 -7.955 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.587 -14.930 -7.014 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.542 -14.827 -8.790 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.436 -17.177 -9.336 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.892 -16.878 -10.170 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.187 -18.444 -9.378 1.00 0.00 H new TER 701 LEU A 46