USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 436 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 24 THR OG1 : rot 148:sc= 0.351 USER MOD Set 1.2: A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ 154:sc= -0.247 (180deg=-0.394) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.131 X(o=-0.13,f=-0.0037) USER MOD Single : A 12 LYS NZ :NH3+ 143:sc= -2.73! (180deg=-3.78!) USER MOD Single : A 16 SER OG : rot -83:sc= 1.12 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= -5.48! C(o=-5.5!,f=-10!) USER MOD Single : A 26 ASN : amide:sc= -0.0123 X(o=-0.012,f=-0.012) USER MOD Single : A 27 HIS : no HD1:sc= -0.112 X(o=-0.11,f=-0.46) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 176:sc= -1.65! (180deg=-1.69!) USER MOD Single : A 35 SER OG : rot 170:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 30:sc= -1.07 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.994 USER MOD Single : A 46 TYR OH : rot 109:sc= 1.85 USER MOD Single : A 49 HIS : no HE2:sc= 0.487 K(o=0.49,f=-4.3!) USER MOD Single : A 54 THR OG1 : rot 100:sc= -0.91 USER MOD Single : A 62 THR OG1 : rot 106:sc= -1.62! USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.393 -12.232 -3.536 1.00 0.00 N ATOM 2 CA ARG A 1 7.818 -10.955 -4.037 1.00 0.00 C ATOM 3 C ARG A 1 7.095 -10.207 -2.921 1.00 0.00 C ATOM 4 O ARG A 1 6.111 -9.502 -3.163 1.00 0.00 O ATOM 5 CB ARG A 1 6.847 -11.268 -5.177 1.00 0.00 C ATOM 6 CG ARG A 1 7.528 -11.789 -6.433 1.00 0.00 C ATOM 7 CD ARG A 1 6.771 -12.962 -7.036 1.00 0.00 C ATOM 8 NE ARG A 1 6.735 -14.113 -6.138 1.00 0.00 N ATOM 9 CZ ARG A 1 5.890 -15.132 -6.272 1.00 0.00 C ATOM 10 NH1 ARG A 1 5.009 -15.145 -7.265 1.00 0.00 N ATOM 11 NH2 ARG A 1 5.925 -16.141 -5.412 1.00 0.00 N ATOM 0 H1 ARG A 1 8.479 -12.906 -4.323 1.00 0.00 H new ATOM 0 H2 ARG A 1 9.333 -12.053 -3.129 1.00 0.00 H new ATOM 0 H3 ARG A 1 7.769 -12.630 -2.805 1.00 0.00 H new ATOM 0 HA ARG A 1 8.624 -10.316 -4.398 1.00 0.00 H new ATOM 0 HB2 ARG A 1 6.123 -12.007 -4.834 1.00 0.00 H new ATOM 0 HB3 ARG A 1 6.288 -10.366 -5.425 1.00 0.00 H new ATOM 0 HG2 ARG A 1 7.601 -10.987 -7.167 1.00 0.00 H new ATOM 0 HG3 ARG A 1 8.546 -12.097 -6.194 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.752 -12.653 -7.270 1.00 0.00 H new ATOM 0 HD3 ARG A 1 7.241 -13.251 -7.976 1.00 0.00 H new ATOM 0 HE ARG A 1 7.397 -14.137 -5.362 1.00 0.00 H new ATOM 0 HH11 ARG A 1 4.978 -14.372 -7.929 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.363 -15.928 -7.364 1.00 0.00 H new ATOM 0 HH21 ARG A 1 6.600 -16.136 -4.647 1.00 0.00 H new ATOM 0 HH22 ARG A 1 5.277 -16.922 -5.515 1.00 0.00 H new ATOM 27 N ASP A 2 7.583 -10.365 -1.696 1.00 0.00 N ATOM 28 CA ASP A 2 6.974 -9.704 -0.550 1.00 0.00 C ATOM 29 C ASP A 2 7.813 -8.524 -0.085 1.00 0.00 C ATOM 30 O ASP A 2 8.644 -8.652 0.813 1.00 0.00 O ATOM 31 CB ASP A 2 6.780 -10.697 0.597 1.00 0.00 C ATOM 32 CG ASP A 2 8.081 -11.350 1.023 1.00 0.00 C ATOM 33 OD1 ASP A 2 8.588 -12.208 0.271 1.00 0.00 O ATOM 34 OD2 ASP A 2 8.593 -11.003 2.108 1.00 0.00 O ATOM 0 H ASP A 2 8.394 -10.942 -1.472 1.00 0.00 H new ATOM 0 HA ASP A 2 6.000 -9.326 -0.861 1.00 0.00 H new ATOM 0 HB2 ASP A 2 6.339 -10.181 1.450 1.00 0.00 H new ATOM 0 HB3 ASP A 2 6.073 -11.468 0.291 1.00 0.00 H new ATOM 39 N GLY A 3 7.585 -7.373 -0.704 1.00 0.00 N ATOM 40 CA GLY A 3 8.326 -6.181 -0.340 1.00 0.00 C ATOM 41 C GLY A 3 7.586 -4.907 -0.685 1.00 0.00 C ATOM 42 O GLY A 3 6.360 -4.899 -0.806 1.00 0.00 O ATOM 0 H GLY A 3 6.902 -7.243 -1.450 1.00 0.00 H new ATOM 0 HA2 GLY A 3 8.532 -6.199 0.730 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.289 -6.187 -0.850 1.00 0.00 H new ATOM 46 N TYR A 4 8.344 -3.832 -0.869 1.00 0.00 N ATOM 47 CA TYR A 4 7.777 -2.543 -1.235 1.00 0.00 C ATOM 48 C TYR A 4 8.814 -1.696 -1.973 1.00 0.00 C ATOM 49 O TYR A 4 9.358 -0.737 -1.428 1.00 0.00 O ATOM 50 CB TYR A 4 7.225 -1.812 -0.001 1.00 0.00 C ATOM 51 CG TYR A 4 8.265 -1.163 0.891 1.00 0.00 C ATOM 52 CD1 TYR A 4 9.534 -1.709 1.042 1.00 0.00 C ATOM 53 CD2 TYR A 4 7.963 -0.002 1.592 1.00 0.00 C ATOM 54 CE1 TYR A 4 10.472 -1.113 1.864 1.00 0.00 C ATOM 55 CE2 TYR A 4 8.896 0.600 2.415 1.00 0.00 C ATOM 56 CZ TYR A 4 10.149 0.041 2.548 1.00 0.00 C ATOM 57 OH TYR A 4 11.081 0.636 3.366 1.00 0.00 O ATOM 0 H TYR A 4 9.359 -3.830 -0.769 1.00 0.00 H new ATOM 0 HA TYR A 4 6.939 -2.713 -1.911 1.00 0.00 H new ATOM 0 HB2 TYR A 4 6.529 -1.044 -0.337 1.00 0.00 H new ATOM 0 HB3 TYR A 4 6.653 -2.523 0.595 1.00 0.00 H new ATOM 0 HD1 TYR A 4 9.791 -2.613 0.509 1.00 0.00 H new ATOM 0 HD2 TYR A 4 6.982 0.438 1.492 1.00 0.00 H new ATOM 0 HE1 TYR A 4 11.454 -1.549 1.970 1.00 0.00 H new ATOM 0 HE2 TYR A 4 8.645 1.503 2.951 1.00 0.00 H new ATOM 0 HH TYR A 4 10.694 1.440 3.772 1.00 0.00 H new ATOM 67 N PRO A 5 9.103 -2.048 -3.241 1.00 0.00 N ATOM 68 CA PRO A 5 10.080 -1.329 -4.066 1.00 0.00 C ATOM 69 C PRO A 5 9.980 0.188 -3.924 1.00 0.00 C ATOM 70 O PRO A 5 10.942 0.905 -4.195 1.00 0.00 O ATOM 71 CB PRO A 5 9.710 -1.763 -5.482 1.00 0.00 C ATOM 72 CG PRO A 5 9.170 -3.142 -5.321 1.00 0.00 C ATOM 73 CD PRO A 5 8.500 -3.182 -3.970 1.00 0.00 C ATOM 0 HA PRO A 5 11.106 -1.560 -3.779 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.969 -1.095 -5.921 1.00 0.00 H new ATOM 0 HB3 PRO A 5 10.579 -1.751 -6.140 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.460 -3.376 -6.114 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.969 -3.881 -5.380 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.419 -3.072 -4.057 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.684 -4.128 -3.461 1.00 0.00 H new ATOM 81 N LEU A 6 8.811 0.668 -3.505 1.00 0.00 N ATOM 82 CA LEU A 6 8.573 2.097 -3.321 1.00 0.00 C ATOM 83 C LEU A 6 9.026 2.916 -4.530 1.00 0.00 C ATOM 84 O LEU A 6 9.228 4.122 -4.419 1.00 0.00 O ATOM 85 CB LEU A 6 9.267 2.600 -2.042 1.00 0.00 C ATOM 86 CG LEU A 6 10.802 2.646 -2.086 1.00 0.00 C ATOM 87 CD1 LEU A 6 11.324 3.891 -1.382 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.393 1.394 -1.450 1.00 0.00 C ATOM 0 H LEU A 6 8.007 0.081 -3.285 1.00 0.00 H new ATOM 0 HA LEU A 6 7.496 2.234 -3.219 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.899 3.602 -1.822 1.00 0.00 H new ATOM 0 HB3 LEU A 6 8.965 1.960 -1.213 1.00 0.00 H new ATOM 0 HG LEU A 6 11.111 2.685 -3.131 1.00 0.00 H new ATOM 0 HD11 LEU A 6 12.413 3.904 -1.425 1.00 0.00 H new ATOM 0 HD12 LEU A 6 10.931 4.780 -1.876 1.00 0.00 H new ATOM 0 HD13 LEU A 6 11.002 3.882 -0.341 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.481 1.444 -1.490 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.071 1.327 -0.411 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.050 0.513 -1.993 1.00 0.00 H new ATOM 100 N ALA A 7 9.164 2.251 -5.685 1.00 0.00 N ATOM 101 CA ALA A 7 9.576 2.904 -6.934 1.00 0.00 C ATOM 102 C ALA A 7 10.432 4.149 -6.693 1.00 0.00 C ATOM 103 O ALA A 7 11.657 4.065 -6.600 1.00 0.00 O ATOM 104 CB ALA A 7 8.348 3.246 -7.766 1.00 0.00 C ATOM 0 H ALA A 7 8.994 1.250 -5.779 1.00 0.00 H new ATOM 0 HA ALA A 7 10.202 2.200 -7.482 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.659 3.730 -8.692 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.801 2.333 -8.000 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.703 3.920 -7.203 1.00 0.00 H new ATOM 110 N SER A 8 9.776 5.298 -6.593 1.00 0.00 N ATOM 111 CA SER A 8 10.463 6.562 -6.364 1.00 0.00 C ATOM 112 C SER A 8 10.786 6.735 -4.874 1.00 0.00 C ATOM 113 O SER A 8 10.963 5.752 -4.157 1.00 0.00 O ATOM 114 CB SER A 8 9.607 7.720 -6.889 1.00 0.00 C ATOM 115 OG SER A 8 10.309 8.472 -7.864 1.00 0.00 O ATOM 0 H SER A 8 8.762 5.380 -6.668 1.00 0.00 H new ATOM 0 HA SER A 8 11.408 6.561 -6.907 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.686 7.329 -7.321 1.00 0.00 H new ATOM 0 HB3 SER A 8 9.321 8.369 -6.061 1.00 0.00 H new ATOM 0 HG SER A 8 9.741 9.204 -8.184 1.00 0.00 H new ATOM 121 N ASN A 9 10.881 7.980 -4.410 1.00 0.00 N ATOM 122 CA ASN A 9 11.201 8.244 -3.010 1.00 0.00 C ATOM 123 C ASN A 9 10.036 7.900 -2.083 1.00 0.00 C ATOM 124 O ASN A 9 9.397 8.787 -1.518 1.00 0.00 O ATOM 125 CB ASN A 9 11.589 9.713 -2.822 1.00 0.00 C ATOM 126 CG ASN A 9 12.702 10.142 -3.757 1.00 0.00 C ATOM 127 OD1 ASN A 9 13.883 10.028 -3.429 1.00 0.00 O ATOM 128 ND2 ASN A 9 12.330 10.640 -4.931 1.00 0.00 N ATOM 0 H ASN A 9 10.742 8.815 -4.979 1.00 0.00 H new ATOM 0 HA ASN A 9 12.043 7.604 -2.745 1.00 0.00 H new ATOM 0 HB2 ASN A 9 10.714 10.341 -2.991 1.00 0.00 H new ATOM 0 HB3 ASN A 9 11.903 9.874 -1.791 1.00 0.00 H new ATOM 0 HD21 ASN A 9 13.035 10.946 -5.602 1.00 0.00 H new ATOM 0 HD22 ASN A 9 11.339 10.716 -5.162 1.00 0.00 H new ATOM 135 N GLY A 10 9.779 6.608 -1.914 1.00 0.00 N ATOM 136 CA GLY A 10 8.708 6.173 -1.033 1.00 0.00 C ATOM 137 C GLY A 10 7.333 6.282 -1.658 1.00 0.00 C ATOM 138 O GLY A 10 6.517 7.098 -1.230 1.00 0.00 O ATOM 0 H GLY A 10 10.292 5.854 -2.370 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.885 5.138 -0.741 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.733 6.770 -0.121 1.00 0.00 H new ATOM 142 N CYS A 11 7.062 5.451 -2.660 1.00 0.00 N ATOM 143 CA CYS A 11 5.760 5.465 -3.314 1.00 0.00 C ATOM 144 C CYS A 11 5.484 4.163 -4.058 1.00 0.00 C ATOM 145 O CYS A 11 6.217 3.791 -4.975 1.00 0.00 O ATOM 146 CB CYS A 11 5.641 6.638 -4.286 1.00 0.00 C ATOM 147 SG CYS A 11 7.195 7.159 -5.067 1.00 0.00 S ATOM 0 H CYS A 11 7.720 4.766 -3.033 1.00 0.00 H new ATOM 0 HA CYS A 11 5.017 5.577 -2.524 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.932 6.369 -5.069 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.218 7.489 -3.752 1.00 0.00 H new ATOM 152 N LYS A 12 4.410 3.484 -3.667 1.00 0.00 N ATOM 153 CA LYS A 12 4.017 2.233 -4.306 1.00 0.00 C ATOM 154 C LYS A 12 2.619 2.363 -4.906 1.00 0.00 C ATOM 155 O LYS A 12 2.469 2.643 -6.096 1.00 0.00 O ATOM 156 CB LYS A 12 4.063 1.079 -3.299 1.00 0.00 C ATOM 157 CG LYS A 12 5.440 0.448 -3.167 1.00 0.00 C ATOM 158 CD LYS A 12 5.383 -1.064 -3.313 1.00 0.00 C ATOM 159 CE LYS A 12 4.788 -1.478 -4.650 1.00 0.00 C ATOM 160 NZ LYS A 12 3.347 -1.837 -4.532 1.00 0.00 N ATOM 0 H LYS A 12 3.795 3.780 -2.909 1.00 0.00 H new ATOM 0 HA LYS A 12 4.721 2.016 -5.109 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.744 1.445 -2.323 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.348 0.314 -3.602 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.104 0.862 -3.926 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.866 0.704 -2.197 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.387 -1.477 -3.218 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.787 -1.486 -2.503 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.901 -0.663 -5.365 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.342 -2.329 -5.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.838 -1.514 -5.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.252 -2.869 -4.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.943 -1.379 -3.690 1.00 0.00 H new ATOM 174 N PHE A 13 1.601 2.178 -4.072 1.00 0.00 N ATOM 175 CA PHE A 13 0.218 2.293 -4.511 1.00 0.00 C ATOM 176 C PHE A 13 -0.458 3.458 -3.789 1.00 0.00 C ATOM 177 O PHE A 13 0.219 4.349 -3.281 1.00 0.00 O ATOM 178 CB PHE A 13 -0.534 0.984 -4.250 1.00 0.00 C ATOM 179 CG PHE A 13 0.039 -0.197 -4.982 1.00 0.00 C ATOM 180 CD1 PHE A 13 0.502 -0.067 -6.283 1.00 0.00 C ATOM 181 CD2 PHE A 13 0.113 -1.437 -4.370 1.00 0.00 C ATOM 182 CE1 PHE A 13 1.028 -1.152 -6.957 1.00 0.00 C ATOM 183 CE2 PHE A 13 0.638 -2.527 -5.040 1.00 0.00 C ATOM 184 CZ PHE A 13 1.095 -2.384 -6.335 1.00 0.00 C ATOM 0 H PHE A 13 1.710 1.947 -3.085 1.00 0.00 H new ATOM 0 HA PHE A 13 0.199 2.487 -5.583 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.525 0.777 -3.180 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.577 1.110 -4.541 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.451 0.893 -6.775 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.244 -1.554 -3.357 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.387 -1.037 -7.969 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.690 -3.489 -4.551 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.504 -3.234 -6.861 1.00 0.00 H new ATOM 194 N GLY A 14 -1.789 3.452 -3.741 1.00 0.00 N ATOM 195 CA GLY A 14 -2.503 4.521 -3.066 1.00 0.00 C ATOM 196 C GLY A 14 -2.140 4.613 -1.596 1.00 0.00 C ATOM 197 O GLY A 14 -0.988 4.401 -1.221 1.00 0.00 O ATOM 0 H GLY A 14 -2.381 2.731 -4.154 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.279 5.470 -3.554 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.576 4.357 -3.164 1.00 0.00 H new ATOM 201 N CYS A 15 -3.122 4.926 -0.758 1.00 0.00 N ATOM 202 CA CYS A 15 -2.885 5.040 0.676 1.00 0.00 C ATOM 203 C CYS A 15 -1.861 6.129 0.968 1.00 0.00 C ATOM 204 O CYS A 15 -0.689 6.008 0.614 1.00 0.00 O ATOM 205 CB CYS A 15 -2.392 3.710 1.238 1.00 0.00 C ATOM 206 SG CYS A 15 -3.032 3.306 2.894 1.00 0.00 S ATOM 0 H CYS A 15 -4.084 5.104 -1.045 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.827 5.306 1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.673 2.913 0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.303 3.728 1.278 1.00 0.00 H new ATOM 211 N SER A 16 -2.315 7.192 1.611 1.00 0.00 N ATOM 212 CA SER A 16 -1.441 8.309 1.949 1.00 0.00 C ATOM 213 C SER A 16 -1.837 8.958 3.276 1.00 0.00 C ATOM 214 O SER A 16 -1.190 9.906 3.721 1.00 0.00 O ATOM 215 CB SER A 16 -1.471 9.355 0.833 1.00 0.00 C ATOM 216 OG SER A 16 -2.014 8.816 -0.360 1.00 0.00 O ATOM 0 H SER A 16 -3.283 7.307 1.910 1.00 0.00 H new ATOM 0 HA SER A 16 -0.430 7.915 2.057 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.064 10.213 1.151 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.461 9.718 0.644 1.00 0.00 H new ATOM 0 HG SER A 16 -1.313 8.341 -0.853 1.00 0.00 H new ATOM 222 N GLY A 17 -2.899 8.455 3.906 1.00 0.00 N ATOM 223 CA GLY A 17 -3.344 9.018 5.166 1.00 0.00 C ATOM 224 C GLY A 17 -3.948 10.397 4.994 1.00 0.00 C ATOM 225 O GLY A 17 -5.134 10.602 5.253 1.00 0.00 O ATOM 0 H GLY A 17 -3.455 7.671 3.565 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.081 8.354 5.619 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.501 9.076 5.854 1.00 0.00 H new ATOM 229 N LEU A 18 -3.129 11.344 4.549 1.00 0.00 N ATOM 230 CA LEU A 18 -3.579 12.713 4.333 1.00 0.00 C ATOM 231 C LEU A 18 -4.355 12.829 3.021 1.00 0.00 C ATOM 232 O LEU A 18 -3.968 13.577 2.123 1.00 0.00 O ATOM 233 CB LEU A 18 -2.380 13.668 4.317 1.00 0.00 C ATOM 234 CG LEU A 18 -1.232 13.293 5.261 1.00 0.00 C ATOM 235 CD1 LEU A 18 -0.176 12.475 4.527 1.00 0.00 C ATOM 236 CD2 LEU A 18 -0.616 14.543 5.871 1.00 0.00 C ATOM 0 H LEU A 18 -2.145 11.187 4.330 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.243 12.987 5.153 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.991 13.719 3.300 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.729 14.668 4.575 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.636 12.680 6.067 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.630 12.219 5.215 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.627 11.561 4.141 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.226 13.059 3.699 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.197 14.259 6.539 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.228 15.182 5.078 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.375 15.085 6.435 1.00 0.00 H new ATOM 248 N GLY A 19 -5.453 12.084 2.918 1.00 0.00 N ATOM 249 CA GLY A 19 -6.261 12.119 1.711 1.00 0.00 C ATOM 250 C GLY A 19 -6.711 10.738 1.273 1.00 0.00 C ATOM 251 O GLY A 19 -5.925 9.966 0.726 1.00 0.00 O ATOM 0 H GLY A 19 -5.797 11.458 3.647 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.136 12.746 1.882 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.689 12.583 0.908 1.00 0.00 H new ATOM 255 N GLU A 20 -7.981 10.427 1.518 1.00 0.00 N ATOM 256 CA GLU A 20 -8.539 9.128 1.148 1.00 0.00 C ATOM 257 C GLU A 20 -8.991 9.095 -0.314 1.00 0.00 C ATOM 258 O GLU A 20 -9.744 8.207 -0.713 1.00 0.00 O ATOM 259 CB GLU A 20 -9.717 8.785 2.061 1.00 0.00 C ATOM 260 CG GLU A 20 -9.298 8.230 3.413 1.00 0.00 C ATOM 261 CD GLU A 20 -10.290 7.226 3.963 1.00 0.00 C ATOM 262 OE1 GLU A 20 -11.508 7.432 3.779 1.00 0.00 O ATOM 263 OE2 GLU A 20 -9.849 6.232 4.578 1.00 0.00 O ATOM 0 H GLU A 20 -8.644 11.056 1.971 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.750 8.386 1.269 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -10.319 9.681 2.216 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.354 8.056 1.560 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.321 7.756 3.320 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.188 9.052 4.121 1.00 0.00 H new ATOM 270 N ASN A 21 -8.535 10.060 -1.111 1.00 0.00 N ATOM 271 CA ASN A 21 -8.906 10.123 -2.522 1.00 0.00 C ATOM 272 C ASN A 21 -8.050 9.185 -3.378 1.00 0.00 C ATOM 273 O ASN A 21 -8.131 9.211 -4.606 1.00 0.00 O ATOM 274 CB ASN A 21 -8.776 11.558 -3.037 1.00 0.00 C ATOM 275 CG ASN A 21 -9.807 12.487 -2.425 1.00 0.00 C ATOM 276 OD1 ASN A 21 -9.540 13.155 -1.426 1.00 0.00 O ATOM 277 ND2 ASN A 21 -10.991 12.533 -3.023 1.00 0.00 N ATOM 0 H ASN A 21 -7.910 10.806 -0.804 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.943 9.797 -2.604 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.777 11.932 -2.815 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.884 11.563 -4.122 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.724 13.140 -2.656 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.168 11.961 -3.849 1.00 0.00 H new ATOM 284 N ASN A 22 -7.231 8.360 -2.730 1.00 0.00 N ATOM 285 CA ASN A 22 -6.366 7.424 -3.440 1.00 0.00 C ATOM 286 C ASN A 22 -6.380 6.052 -2.764 1.00 0.00 C ATOM 287 O ASN A 22 -5.341 5.550 -2.336 1.00 0.00 O ATOM 288 CB ASN A 22 -4.939 7.966 -3.494 1.00 0.00 C ATOM 289 CG ASN A 22 -4.860 9.303 -4.208 1.00 0.00 C ATOM 290 OD1 ASN A 22 -5.014 9.379 -5.426 1.00 0.00 O ATOM 291 ND2 ASN A 22 -4.616 10.364 -3.448 1.00 0.00 N ATOM 0 H ASN A 22 -7.149 8.321 -1.714 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.744 7.311 -4.456 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.555 8.074 -2.480 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.298 7.246 -4.002 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.549 11.290 -3.871 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.495 10.253 -2.441 1.00 0.00 H new ATOM 298 N PRO A 23 -7.566 5.429 -2.659 1.00 0.00 N ATOM 299 CA PRO A 23 -7.717 4.115 -2.032 1.00 0.00 C ATOM 300 C PRO A 23 -7.329 2.965 -2.961 1.00 0.00 C ATOM 301 O PRO A 23 -7.507 1.796 -2.618 1.00 0.00 O ATOM 302 CB PRO A 23 -9.208 4.062 -1.712 1.00 0.00 C ATOM 303 CG PRO A 23 -9.847 4.879 -2.783 1.00 0.00 C ATOM 304 CD PRO A 23 -8.858 5.960 -3.139 1.00 0.00 C ATOM 0 HA PRO A 23 -7.067 3.999 -1.165 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.580 3.037 -1.719 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.417 4.470 -0.723 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -10.081 4.265 -3.653 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.786 5.310 -2.435 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.839 6.147 -4.213 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.107 6.905 -2.655 1.00 0.00 H new ATOM 312 N THR A 24 -6.797 3.298 -4.135 1.00 0.00 N ATOM 313 CA THR A 24 -6.388 2.287 -5.107 1.00 0.00 C ATOM 314 C THR A 24 -5.475 1.245 -4.465 1.00 0.00 C ATOM 315 O THR A 24 -5.462 0.083 -4.871 1.00 0.00 O ATOM 316 CB THR A 24 -5.677 2.947 -6.290 1.00 0.00 C ATOM 317 OG1 THR A 24 -5.188 4.229 -5.933 1.00 0.00 O ATOM 318 CG2 THR A 24 -6.565 3.116 -7.503 1.00 0.00 C ATOM 0 H THR A 24 -6.639 4.260 -4.436 1.00 0.00 H new ATOM 0 HA THR A 24 -7.285 1.782 -5.465 1.00 0.00 H new ATOM 0 HB THR A 24 -4.861 2.272 -6.548 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.362 4.413 -6.427 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.999 3.590 -8.305 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.917 2.139 -7.835 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.420 3.741 -7.244 1.00 0.00 H new ATOM 326 N CYS A 25 -4.713 1.670 -3.462 1.00 0.00 N ATOM 327 CA CYS A 25 -3.796 0.775 -2.761 1.00 0.00 C ATOM 328 C CYS A 25 -4.506 -0.504 -2.326 1.00 0.00 C ATOM 329 O CYS A 25 -3.997 -1.606 -2.530 1.00 0.00 O ATOM 330 CB CYS A 25 -3.186 1.490 -1.547 1.00 0.00 C ATOM 331 SG CYS A 25 -2.316 0.399 -0.374 1.00 0.00 S ATOM 0 H CYS A 25 -4.712 2.629 -3.115 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.995 0.498 -3.447 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.488 2.248 -1.903 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.980 2.013 -1.014 1.00 0.00 H new ATOM 336 N ASN A 26 -5.683 -0.352 -1.734 1.00 0.00 N ATOM 337 CA ASN A 26 -6.458 -1.500 -1.280 1.00 0.00 C ATOM 338 C ASN A 26 -6.907 -2.352 -2.462 1.00 0.00 C ATOM 339 O ASN A 26 -6.991 -3.576 -2.360 1.00 0.00 O ATOM 340 CB ASN A 26 -7.678 -1.034 -0.480 1.00 0.00 C ATOM 341 CG ASN A 26 -7.301 -0.127 0.674 1.00 0.00 C ATOM 342 OD1 ASN A 26 -6.452 -0.469 1.497 1.00 0.00 O ATOM 343 ND2 ASN A 26 -7.932 1.040 0.741 1.00 0.00 N ATOM 0 H ASN A 26 -6.121 0.552 -1.557 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.821 -2.107 -0.637 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.364 -0.507 -1.143 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.211 -1.904 -0.096 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.719 1.692 1.496 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.629 1.284 0.038 1.00 0.00 H new ATOM 350 N HIS A 27 -7.199 -1.697 -3.581 1.00 0.00 N ATOM 351 CA HIS A 27 -7.646 -2.393 -4.782 1.00 0.00 C ATOM 352 C HIS A 27 -6.505 -3.166 -5.438 1.00 0.00 C ATOM 353 O HIS A 27 -6.563 -4.389 -5.563 1.00 0.00 O ATOM 354 CB HIS A 27 -8.237 -1.397 -5.781 1.00 0.00 C ATOM 355 CG HIS A 27 -9.477 -0.720 -5.290 1.00 0.00 C ATOM 356 ND1 HIS A 27 -10.034 -0.972 -4.053 1.00 0.00 N ATOM 357 CD2 HIS A 27 -10.271 0.209 -5.875 1.00 0.00 C ATOM 358 CE1 HIS A 27 -11.116 -0.230 -3.900 1.00 0.00 C ATOM 359 NE2 HIS A 27 -11.281 0.496 -4.989 1.00 0.00 N ATOM 0 H HIS A 27 -7.134 -0.684 -3.681 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.413 -3.108 -4.484 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.488 -0.640 -6.013 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.462 -1.919 -6.711 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.135 0.643 -6.855 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.757 -0.219 -3.031 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.036 1.163 -5.148 1.00 0.00 H new ATOM 368 N VAL A 28 -5.472 -2.444 -5.865 1.00 0.00 N ATOM 369 CA VAL A 28 -4.321 -3.060 -6.521 1.00 0.00 C ATOM 370 C VAL A 28 -3.772 -4.236 -5.719 1.00 0.00 C ATOM 371 O VAL A 28 -3.758 -5.370 -6.196 1.00 0.00 O ATOM 372 CB VAL A 28 -3.191 -2.035 -6.743 1.00 0.00 C ATOM 373 CG1 VAL A 28 -2.072 -2.643 -7.574 1.00 0.00 C ATOM 374 CG2 VAL A 28 -3.734 -0.778 -7.405 1.00 0.00 C ATOM 0 H VAL A 28 -5.408 -1.431 -5.768 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.675 -3.426 -7.485 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.780 -1.759 -5.772 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.284 -1.904 -7.720 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.664 -3.511 -7.056 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.464 -2.951 -8.543 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.923 -0.066 -7.554 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.173 -1.035 -8.369 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.496 -0.331 -6.767 1.00 0.00 H new ATOM 384 N CYS A 29 -3.313 -3.959 -4.504 1.00 0.00 N ATOM 385 CA CYS A 29 -2.754 -4.997 -3.644 1.00 0.00 C ATOM 386 C CYS A 29 -3.727 -6.162 -3.474 1.00 0.00 C ATOM 387 O CYS A 29 -3.359 -7.318 -3.665 1.00 0.00 O ATOM 388 CB CYS A 29 -2.387 -4.417 -2.277 1.00 0.00 C ATOM 389 SG CYS A 29 -0.603 -4.127 -2.049 1.00 0.00 S ATOM 0 H CYS A 29 -3.317 -3.026 -4.092 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.852 -5.376 -4.125 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.918 -3.475 -2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.736 -5.097 -1.500 1.00 0.00 H new ATOM 394 N GLU A 30 -4.968 -5.852 -3.112 1.00 0.00 N ATOM 395 CA GLU A 30 -5.987 -6.879 -2.912 1.00 0.00 C ATOM 396 C GLU A 30 -6.290 -7.642 -4.201 1.00 0.00 C ATOM 397 O GLU A 30 -6.959 -8.676 -4.172 1.00 0.00 O ATOM 398 CB GLU A 30 -7.272 -6.251 -2.373 1.00 0.00 C ATOM 399 CG GLU A 30 -8.349 -7.268 -2.031 1.00 0.00 C ATOM 400 CD GLU A 30 -9.375 -6.722 -1.057 1.00 0.00 C ATOM 401 OE1 GLU A 30 -9.868 -5.596 -1.283 1.00 0.00 O ATOM 402 OE2 GLU A 30 -9.684 -7.418 -0.068 1.00 0.00 O ATOM 0 H GLU A 30 -5.293 -4.899 -2.951 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.592 -7.590 -2.186 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.036 -5.670 -1.481 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.664 -5.554 -3.113 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.852 -7.581 -2.946 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.883 -8.156 -1.603 1.00 0.00 H new ATOM 409 N LYS A 31 -5.815 -7.129 -5.332 1.00 0.00 N ATOM 410 CA LYS A 31 -6.064 -7.771 -6.618 1.00 0.00 C ATOM 411 C LYS A 31 -4.974 -8.781 -6.978 1.00 0.00 C ATOM 412 O LYS A 31 -5.213 -9.988 -6.982 1.00 0.00 O ATOM 413 CB LYS A 31 -6.180 -6.718 -7.722 1.00 0.00 C ATOM 414 CG LYS A 31 -7.428 -6.870 -8.577 1.00 0.00 C ATOM 415 CD LYS A 31 -7.980 -5.520 -9.005 1.00 0.00 C ATOM 416 CE LYS A 31 -9.135 -5.677 -9.981 1.00 0.00 C ATOM 417 NZ LYS A 31 -10.195 -4.655 -9.757 1.00 0.00 N ATOM 0 H LYS A 31 -5.259 -6.276 -5.384 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.004 -8.315 -6.530 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.178 -5.727 -7.269 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.301 -6.777 -8.363 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.195 -7.465 -9.460 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.189 -7.414 -8.018 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.316 -4.968 -8.127 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.188 -4.932 -9.468 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -8.761 -5.595 -11.002 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.564 -6.674 -9.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -10.964 -4.797 -10.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -10.570 -4.750 -8.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -9.792 -3.704 -9.880 1.00 0.00 H new ATOM 431 N LYS A 32 -3.788 -8.280 -7.314 1.00 0.00 N ATOM 432 CA LYS A 32 -2.678 -9.144 -7.713 1.00 0.00 C ATOM 433 C LYS A 32 -1.811 -9.568 -6.532 1.00 0.00 C ATOM 434 O LYS A 32 -1.317 -10.694 -6.492 1.00 0.00 O ATOM 435 CB LYS A 32 -1.813 -8.431 -8.748 1.00 0.00 C ATOM 436 CG LYS A 32 -1.093 -7.218 -8.185 1.00 0.00 C ATOM 437 CD LYS A 32 -0.190 -6.570 -9.223 1.00 0.00 C ATOM 438 CE LYS A 32 -0.998 -5.915 -10.331 1.00 0.00 C ATOM 439 NZ LYS A 32 -1.675 -4.673 -9.865 1.00 0.00 N ATOM 0 H LYS A 32 -3.570 -7.284 -7.318 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.114 -10.047 -8.140 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.078 -9.132 -9.144 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.439 -8.119 -9.584 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.825 -6.491 -7.834 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.499 -7.516 -7.321 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.442 -5.824 -8.742 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.473 -7.322 -9.650 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.341 -5.678 -11.168 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.744 -6.618 -10.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.160 -4.220 -10.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.371 -4.912 -9.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.968 -4.018 -9.473 1.00 0.00 H new ATOM 453 N ALA A 33 -1.622 -8.669 -5.576 1.00 0.00 N ATOM 454 CA ALA A 33 -0.806 -8.977 -4.409 1.00 0.00 C ATOM 455 C ALA A 33 -1.684 -9.401 -3.241 1.00 0.00 C ATOM 456 O ALA A 33 -1.268 -9.356 -2.084 1.00 0.00 O ATOM 457 CB ALA A 33 0.049 -7.776 -4.030 1.00 0.00 C ATOM 0 H ALA A 33 -2.018 -7.729 -5.584 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.144 -9.807 -4.657 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.653 -8.021 -3.156 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.703 -7.518 -4.863 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.596 -6.928 -3.799 1.00 0.00 H new ATOM 463 N GLY A 34 -2.905 -9.821 -3.564 1.00 0.00 N ATOM 464 CA GLY A 34 -3.843 -10.260 -2.556 1.00 0.00 C ATOM 465 C GLY A 34 -4.007 -9.264 -1.422 1.00 0.00 C ATOM 466 O GLY A 34 -3.326 -8.239 -1.381 1.00 0.00 O ATOM 0 H GLY A 34 -3.260 -9.863 -4.519 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.813 -10.434 -3.022 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.509 -11.214 -2.148 1.00 0.00 H new ATOM 470 N SER A 35 -4.916 -9.562 -0.499 1.00 0.00 N ATOM 471 CA SER A 35 -5.168 -8.683 0.637 1.00 0.00 C ATOM 472 C SER A 35 -5.041 -9.443 1.954 1.00 0.00 C ATOM 473 O SER A 35 -5.908 -10.243 2.306 1.00 0.00 O ATOM 474 CB SER A 35 -6.561 -8.061 0.528 1.00 0.00 C ATOM 475 OG SER A 35 -6.943 -7.447 1.746 1.00 0.00 O ATOM 0 H SER A 35 -5.490 -10.405 -0.516 1.00 0.00 H new ATOM 0 HA SER A 35 -4.420 -7.890 0.622 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.571 -7.323 -0.274 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.286 -8.830 0.262 1.00 0.00 H new ATOM 0 HG SER A 35 -7.758 -6.922 1.606 1.00 0.00 H new ATOM 481 N ASP A 36 -3.957 -9.185 2.678 1.00 0.00 N ATOM 482 CA ASP A 36 -3.719 -9.843 3.957 1.00 0.00 C ATOM 483 C ASP A 36 -2.409 -9.368 4.581 1.00 0.00 C ATOM 484 O ASP A 36 -2.387 -8.902 5.719 1.00 0.00 O ATOM 485 CB ASP A 36 -3.689 -11.362 3.778 1.00 0.00 C ATOM 486 CG ASP A 36 -4.327 -12.095 4.943 1.00 0.00 C ATOM 487 OD1 ASP A 36 -5.213 -11.507 5.598 1.00 0.00 O ATOM 488 OD2 ASP A 36 -3.940 -13.254 5.198 1.00 0.00 O ATOM 0 H ASP A 36 -3.230 -8.525 2.401 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.537 -9.579 4.627 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.209 -11.627 2.857 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.656 -11.692 3.667 1.00 0.00 H new ATOM 493 N TYR A 37 -1.321 -9.495 3.829 1.00 0.00 N ATOM 494 CA TYR A 37 -0.007 -9.084 4.312 1.00 0.00 C ATOM 495 C TYR A 37 0.444 -7.788 3.645 1.00 0.00 C ATOM 496 O TYR A 37 1.058 -7.805 2.574 1.00 0.00 O ATOM 497 CB TYR A 37 1.022 -10.187 4.062 1.00 0.00 C ATOM 498 CG TYR A 37 0.475 -11.586 4.240 1.00 0.00 C ATOM 499 CD1 TYR A 37 -0.328 -11.906 5.327 1.00 0.00 C ATOM 500 CD2 TYR A 37 0.760 -12.587 3.318 1.00 0.00 C ATOM 501 CE1 TYR A 37 -0.830 -13.183 5.492 1.00 0.00 C ATOM 502 CE2 TYR A 37 0.261 -13.865 3.476 1.00 0.00 C ATOM 503 CZ TYR A 37 -0.534 -14.158 4.564 1.00 0.00 C ATOM 504 OH TYR A 37 -1.033 -15.430 4.726 1.00 0.00 O ATOM 0 H TYR A 37 -1.322 -9.879 2.884 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.085 -8.907 5.385 1.00 0.00 H new ATOM 0 HB2 TYR A 37 1.410 -10.085 3.049 1.00 0.00 H new ATOM 0 HB3 TYR A 37 1.863 -10.047 4.741 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -0.564 -11.144 6.055 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.382 -12.361 2.464 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -1.451 -13.416 6.344 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.492 -14.631 2.751 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.732 -15.996 3.985 1.00 0.00 H new ATOM 514 N GLY A 38 0.138 -6.665 4.292 1.00 0.00 N ATOM 515 CA GLY A 38 0.518 -5.368 3.764 1.00 0.00 C ATOM 516 C GLY A 38 0.660 -4.323 4.855 1.00 0.00 C ATOM 517 O GLY A 38 0.483 -4.625 6.035 1.00 0.00 O ATOM 0 H GLY A 38 -0.369 -6.633 5.177 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.462 -5.459 3.226 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.230 -5.038 3.043 1.00 0.00 H new ATOM 521 N TYR A 39 0.978 -3.091 4.465 1.00 0.00 N ATOM 522 CA TYR A 39 1.139 -2.006 5.431 1.00 0.00 C ATOM 523 C TYR A 39 0.733 -0.664 4.822 1.00 0.00 C ATOM 524 O TYR A 39 0.868 -0.451 3.618 1.00 0.00 O ATOM 525 CB TYR A 39 2.591 -1.980 5.952 1.00 0.00 C ATOM 526 CG TYR A 39 3.323 -0.652 5.811 1.00 0.00 C ATOM 527 CD1 TYR A 39 3.544 -0.075 4.565 1.00 0.00 C ATOM 528 CD2 TYR A 39 3.807 0.011 6.932 1.00 0.00 C ATOM 529 CE1 TYR A 39 4.223 1.123 4.441 1.00 0.00 C ATOM 530 CE2 TYR A 39 4.488 1.208 6.815 1.00 0.00 C ATOM 531 CZ TYR A 39 4.693 1.759 5.569 1.00 0.00 C ATOM 532 OH TYR A 39 5.372 2.950 5.448 1.00 0.00 O ATOM 0 H TYR A 39 1.129 -2.819 3.493 1.00 0.00 H new ATOM 0 HA TYR A 39 0.476 -2.185 6.277 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.584 -2.259 7.006 1.00 0.00 H new ATOM 0 HB3 TYR A 39 3.160 -2.745 5.424 1.00 0.00 H new ATOM 0 HD1 TYR A 39 3.179 -0.572 3.678 1.00 0.00 H new ATOM 0 HD2 TYR A 39 3.648 -0.416 7.911 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.384 1.558 3.466 1.00 0.00 H new ATOM 0 HE2 TYR A 39 4.858 1.710 7.697 1.00 0.00 H new ATOM 0 HH TYR A 39 5.047 3.433 4.660 1.00 0.00 H new ATOM 542 N CYS A 40 0.236 0.234 5.668 1.00 0.00 N ATOM 543 CA CYS A 40 -0.190 1.557 5.221 1.00 0.00 C ATOM 544 C CYS A 40 0.225 2.626 6.226 1.00 0.00 C ATOM 545 O CYS A 40 -0.361 2.740 7.303 1.00 0.00 O ATOM 546 CB CYS A 40 -1.708 1.588 5.022 1.00 0.00 C ATOM 547 SG CYS A 40 -2.235 1.478 3.281 1.00 0.00 S ATOM 0 H CYS A 40 0.118 0.070 6.668 1.00 0.00 H new ATOM 0 HA CYS A 40 0.297 1.768 4.269 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.153 0.763 5.578 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.101 2.510 5.451 1.00 0.00 H new ATOM 552 N TYR A 41 1.239 3.408 5.869 1.00 0.00 N ATOM 553 CA TYR A 41 1.729 4.468 6.743 1.00 0.00 C ATOM 554 C TYR A 41 1.700 5.818 6.030 1.00 0.00 C ATOM 555 O TYR A 41 0.825 6.645 6.285 1.00 0.00 O ATOM 556 CB TYR A 41 3.149 4.150 7.223 1.00 0.00 C ATOM 557 CG TYR A 41 3.633 5.061 8.330 1.00 0.00 C ATOM 558 CD1 TYR A 41 2.908 5.201 9.506 1.00 0.00 C ATOM 559 CD2 TYR A 41 4.815 5.780 8.198 1.00 0.00 C ATOM 560 CE1 TYR A 41 3.345 6.032 10.520 1.00 0.00 C ATOM 561 CE2 TYR A 41 5.260 6.611 9.208 1.00 0.00 C ATOM 562 CZ TYR A 41 4.522 6.734 10.365 1.00 0.00 C ATOM 563 OH TYR A 41 4.962 7.562 11.373 1.00 0.00 O ATOM 0 H TYR A 41 1.737 3.328 4.982 1.00 0.00 H new ATOM 0 HA TYR A 41 1.071 4.526 7.610 1.00 0.00 H new ATOM 0 HB2 TYR A 41 3.183 3.118 7.572 1.00 0.00 H new ATOM 0 HB3 TYR A 41 3.834 4.223 6.378 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.987 4.651 9.630 1.00 0.00 H new ATOM 0 HD2 TYR A 41 5.395 5.688 7.292 1.00 0.00 H new ATOM 0 HE1 TYR A 41 2.769 6.131 11.428 1.00 0.00 H new ATOM 0 HE2 TYR A 41 6.182 7.161 9.091 1.00 0.00 H new ATOM 0 HH TYR A 41 5.807 7.982 11.106 1.00 0.00 H new ATOM 573 N ALA A 42 2.657 6.034 5.133 1.00 0.00 N ATOM 574 CA ALA A 42 2.735 7.275 4.384 1.00 0.00 C ATOM 575 C ALA A 42 2.073 7.115 3.016 1.00 0.00 C ATOM 576 O ALA A 42 1.137 6.330 2.861 1.00 0.00 O ATOM 577 CB ALA A 42 4.189 7.705 4.249 1.00 0.00 C ATOM 0 H ALA A 42 3.390 5.361 4.909 1.00 0.00 H new ATOM 0 HA ALA A 42 2.196 8.054 4.923 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.242 8.637 3.686 1.00 0.00 H new ATOM 0 HB2 ALA A 42 4.618 7.855 5.240 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.750 6.932 3.724 1.00 0.00 H new ATOM 583 N TRP A 43 2.564 7.851 2.025 1.00 0.00 N ATOM 584 CA TRP A 43 2.016 7.775 0.675 1.00 0.00 C ATOM 585 C TRP A 43 2.526 6.526 -0.043 1.00 0.00 C ATOM 586 O TRP A 43 3.198 6.618 -1.072 1.00 0.00 O ATOM 587 CB TRP A 43 2.389 9.028 -0.125 1.00 0.00 C ATOM 588 CG TRP A 43 1.940 10.313 0.508 1.00 0.00 C ATOM 589 CD1 TRP A 43 2.145 10.714 1.798 1.00 0.00 C ATOM 590 CD2 TRP A 43 1.212 11.373 -0.128 1.00 0.00 C ATOM 591 NE1 TRP A 43 1.593 11.955 2.000 1.00 0.00 N ATOM 592 CE2 TRP A 43 1.013 12.379 0.835 1.00 0.00 C ATOM 593 CE3 TRP A 43 0.710 11.568 -1.418 1.00 0.00 C ATOM 594 CZ2 TRP A 43 0.335 13.561 0.549 1.00 0.00 C ATOM 595 CZ3 TRP A 43 0.036 12.742 -1.701 1.00 0.00 C ATOM 596 CH2 TRP A 43 -0.146 13.726 -0.721 1.00 0.00 C ATOM 0 H TRP A 43 3.339 8.506 2.130 1.00 0.00 H new ATOM 0 HA TRP A 43 0.930 7.715 0.751 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.471 9.056 -0.252 1.00 0.00 H new ATOM 0 HB3 TRP A 43 1.953 8.954 -1.121 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.665 10.139 2.549 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.612 12.476 2.876 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.846 10.815 -2.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 0.194 14.321 1.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -0.357 12.903 -2.694 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -0.676 14.633 -0.973 1.00 0.00 H new ATOM 607 N THR A 44 2.204 5.357 0.508 1.00 0.00 N ATOM 608 CA THR A 44 2.631 4.086 -0.076 1.00 0.00 C ATOM 609 C THR A 44 2.116 2.911 0.750 1.00 0.00 C ATOM 610 O THR A 44 1.494 3.104 1.796 1.00 0.00 O ATOM 611 CB THR A 44 4.156 4.031 -0.167 1.00 0.00 C ATOM 612 OG1 THR A 44 4.591 2.755 -0.609 1.00 0.00 O ATOM 613 CG2 THR A 44 4.845 4.326 1.149 1.00 0.00 C ATOM 0 H THR A 44 1.649 5.263 1.358 1.00 0.00 H new ATOM 0 HA THR A 44 2.212 4.014 -1.080 1.00 0.00 H new ATOM 0 HB THR A 44 4.430 4.806 -0.882 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.570 2.743 -0.662 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.925 4.271 1.015 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.572 5.326 1.486 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.534 3.594 1.895 1.00 0.00 H new ATOM 621 N CYS A 45 2.376 1.693 0.280 1.00 0.00 N ATOM 622 CA CYS A 45 1.930 0.497 0.990 1.00 0.00 C ATOM 623 C CYS A 45 2.918 -0.656 0.836 1.00 0.00 C ATOM 624 O CYS A 45 3.757 -0.664 -0.066 1.00 0.00 O ATOM 625 CB CYS A 45 0.559 0.040 0.484 1.00 0.00 C ATOM 626 SG CYS A 45 -0.586 1.383 0.032 1.00 0.00 S ATOM 0 H CYS A 45 2.889 1.509 -0.582 1.00 0.00 H new ATOM 0 HA CYS A 45 1.864 0.767 2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.705 -0.600 -0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.090 -0.572 1.255 1.00 0.00 H new ATOM 631 N TYR A 46 2.779 -1.645 1.714 1.00 0.00 N ATOM 632 CA TYR A 46 3.614 -2.841 1.691 1.00 0.00 C ATOM 633 C TYR A 46 2.766 -4.019 1.237 1.00 0.00 C ATOM 634 O TYR A 46 1.576 -4.079 1.551 1.00 0.00 O ATOM 635 CB TYR A 46 4.191 -3.121 3.082 1.00 0.00 C ATOM 636 CG TYR A 46 5.697 -3.237 3.121 1.00 0.00 C ATOM 637 CD1 TYR A 46 6.334 -4.423 2.778 1.00 0.00 C ATOM 638 CD2 TYR A 46 6.483 -2.159 3.512 1.00 0.00 C ATOM 639 CE1 TYR A 46 7.711 -4.532 2.822 1.00 0.00 C ATOM 640 CE2 TYR A 46 7.860 -2.260 3.556 1.00 0.00 C ATOM 641 CZ TYR A 46 8.469 -3.448 3.211 1.00 0.00 C ATOM 642 OH TYR A 46 9.840 -3.553 3.255 1.00 0.00 O ATOM 0 H TYR A 46 2.085 -1.640 2.461 1.00 0.00 H new ATOM 0 HA TYR A 46 4.444 -2.689 1.002 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.883 -2.323 3.757 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.757 -4.046 3.462 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.743 -5.274 2.472 1.00 0.00 H new ATOM 0 HD2 TYR A 46 6.009 -1.228 3.786 1.00 0.00 H new ATOM 0 HE1 TYR A 46 8.191 -5.461 2.553 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.457 -1.412 3.859 1.00 0.00 H new ATOM 0 HH TYR A 46 10.232 -3.032 2.523 1.00 0.00 H new ATOM 652 N CYS A 47 3.354 -4.950 0.495 1.00 0.00 N ATOM 653 CA CYS A 47 2.592 -6.095 0.016 1.00 0.00 C ATOM 654 C CYS A 47 3.466 -7.330 -0.196 1.00 0.00 C ATOM 655 O CYS A 47 4.611 -7.240 -0.659 1.00 0.00 O ATOM 656 CB CYS A 47 1.859 -5.730 -1.274 1.00 0.00 C ATOM 657 SG CYS A 47 0.044 -5.821 -1.137 1.00 0.00 S ATOM 0 H CYS A 47 4.335 -4.936 0.217 1.00 0.00 H new ATOM 0 HA CYS A 47 1.866 -6.351 0.788 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.142 -4.719 -1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.188 -6.398 -2.070 1.00 0.00 H new ATOM 662 N GLU A 48 2.902 -8.486 0.154 1.00 0.00 N ATOM 663 CA GLU A 48 3.597 -9.760 0.018 1.00 0.00 C ATOM 664 C GLU A 48 3.380 -10.372 -1.371 1.00 0.00 C ATOM 665 O GLU A 48 2.939 -11.515 -1.483 1.00 0.00 O ATOM 666 CB GLU A 48 3.121 -10.737 1.096 1.00 0.00 C ATOM 667 CG GLU A 48 3.956 -10.694 2.366 1.00 0.00 C ATOM 668 CD GLU A 48 4.842 -11.914 2.524 1.00 0.00 C ATOM 669 OE1 GLU A 48 4.435 -13.004 2.072 1.00 0.00 O ATOM 670 OE2 GLU A 48 5.943 -11.778 3.097 1.00 0.00 O ATOM 0 H GLU A 48 1.959 -8.563 0.536 1.00 0.00 H new ATOM 0 HA GLU A 48 4.664 -9.573 0.142 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.084 -10.513 1.345 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.141 -11.749 0.692 1.00 0.00 H new ATOM 0 HG2 GLU A 48 4.576 -9.798 2.358 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.294 -10.616 3.229 1.00 0.00 H new ATOM 677 N HIS A 49 3.700 -9.607 -2.423 1.00 0.00 N ATOM 678 CA HIS A 49 3.545 -10.072 -3.811 1.00 0.00 C ATOM 679 C HIS A 49 3.487 -8.889 -4.779 1.00 0.00 C ATOM 680 O HIS A 49 2.407 -8.477 -5.203 1.00 0.00 O ATOM 681 CB HIS A 49 2.280 -10.927 -3.981 1.00 0.00 C ATOM 682 CG HIS A 49 2.565 -12.369 -4.275 1.00 0.00 C ATOM 683 ND1 HIS A 49 3.037 -13.255 -3.328 1.00 0.00 N ATOM 684 CD2 HIS A 49 2.441 -13.081 -5.422 1.00 0.00 C ATOM 685 CE1 HIS A 49 3.191 -14.446 -3.879 1.00 0.00 C ATOM 686 NE2 HIS A 49 2.837 -14.366 -5.147 1.00 0.00 N ATOM 0 H HIS A 49 4.069 -8.660 -2.340 1.00 0.00 H new ATOM 0 HA HIS A 49 4.416 -10.686 -4.041 1.00 0.00 H new ATOM 0 HB2 HIS A 49 1.682 -10.862 -3.072 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.677 -10.512 -4.789 1.00 0.00 H new ATOM 0 HD1 HIS A 49 3.236 -13.026 -2.354 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.095 -12.707 -6.374 1.00 0.00 H new ATOM 0 HE1 HIS A 49 3.546 -15.334 -3.377 1.00 0.00 H new ATOM 695 N VAL A 50 4.651 -8.346 -5.133 1.00 0.00 N ATOM 696 CA VAL A 50 4.717 -7.212 -6.059 1.00 0.00 C ATOM 697 C VAL A 50 6.148 -6.723 -6.265 1.00 0.00 C ATOM 698 O VAL A 50 6.449 -6.068 -7.264 1.00 0.00 O ATOM 699 CB VAL A 50 3.854 -6.018 -5.589 1.00 0.00 C ATOM 700 CG1 VAL A 50 2.524 -5.990 -6.330 1.00 0.00 C ATOM 701 CG2 VAL A 50 3.634 -6.056 -4.084 1.00 0.00 C ATOM 0 H VAL A 50 5.558 -8.670 -4.796 1.00 0.00 H new ATOM 0 HA VAL A 50 4.323 -7.588 -7.003 1.00 0.00 H new ATOM 0 HB VAL A 50 4.395 -5.101 -5.823 1.00 0.00 H new ATOM 0 HG11 VAL A 50 1.933 -5.142 -5.984 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.706 -5.893 -7.400 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.980 -6.915 -6.137 1.00 0.00 H new ATOM 0 HG21 VAL A 50 3.024 -5.204 -3.784 1.00 0.00 H new ATOM 0 HG22 VAL A 50 3.124 -6.981 -3.814 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.596 -6.011 -3.574 1.00 0.00 H new ATOM 711 N ALA A 51 7.025 -7.034 -5.321 1.00 0.00 N ATOM 712 CA ALA A 51 8.418 -6.613 -5.409 1.00 0.00 C ATOM 713 C ALA A 51 9.096 -7.222 -6.628 1.00 0.00 C ATOM 714 O ALA A 51 9.330 -6.540 -7.627 1.00 0.00 O ATOM 715 CB ALA A 51 9.165 -6.993 -4.140 1.00 0.00 C ATOM 0 H ALA A 51 6.798 -7.575 -4.487 1.00 0.00 H new ATOM 0 HA ALA A 51 8.440 -5.529 -5.517 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.204 -6.673 -4.220 1.00 0.00 H new ATOM 0 HB2 ALA A 51 8.699 -6.505 -3.284 1.00 0.00 H new ATOM 0 HB3 ALA A 51 9.128 -8.074 -4.006 1.00 0.00 H new ATOM 721 N GLU A 52 9.409 -8.508 -6.543 1.00 0.00 N ATOM 722 CA GLU A 52 10.058 -9.214 -7.643 1.00 0.00 C ATOM 723 C GLU A 52 9.037 -9.710 -8.668 1.00 0.00 C ATOM 724 O GLU A 52 9.161 -10.818 -9.190 1.00 0.00 O ATOM 725 CB GLU A 52 10.869 -10.393 -7.104 1.00 0.00 C ATOM 726 CG GLU A 52 12.170 -10.630 -7.854 1.00 0.00 C ATOM 727 CD GLU A 52 12.606 -12.081 -7.822 1.00 0.00 C ATOM 728 OE1 GLU A 52 11.724 -12.966 -7.840 1.00 0.00 O ATOM 729 OE2 GLU A 52 13.829 -12.332 -7.777 1.00 0.00 O ATOM 0 H GLU A 52 9.224 -9.086 -5.723 1.00 0.00 H new ATOM 0 HA GLU A 52 10.726 -8.512 -8.143 1.00 0.00 H new ATOM 0 HB2 GLU A 52 11.093 -10.219 -6.052 1.00 0.00 H new ATOM 0 HB3 GLU A 52 10.260 -11.296 -7.155 1.00 0.00 H new ATOM 0 HG2 GLU A 52 12.050 -10.313 -8.890 1.00 0.00 H new ATOM 0 HG3 GLU A 52 12.954 -10.009 -7.419 1.00 0.00 H new ATOM 736 N GLY A 53 8.027 -8.890 -8.953 1.00 0.00 N ATOM 737 CA GLY A 53 7.009 -9.276 -9.912 1.00 0.00 C ATOM 738 C GLY A 53 6.444 -8.092 -10.674 1.00 0.00 C ATOM 739 O GLY A 53 7.116 -7.519 -11.531 1.00 0.00 O ATOM 0 H GLY A 53 7.897 -7.968 -8.537 1.00 0.00 H new ATOM 0 HA2 GLY A 53 7.433 -9.989 -10.619 1.00 0.00 H new ATOM 0 HA3 GLY A 53 6.200 -9.787 -9.391 1.00 0.00 H new ATOM 743 N THR A 54 5.203 -7.728 -10.363 1.00 0.00 N ATOM 744 CA THR A 54 4.543 -6.607 -11.026 1.00 0.00 C ATOM 745 C THR A 54 5.344 -5.318 -10.854 1.00 0.00 C ATOM 746 O THR A 54 6.497 -5.345 -10.423 1.00 0.00 O ATOM 747 CB THR A 54 3.128 -6.421 -10.475 1.00 0.00 C ATOM 748 OG1 THR A 54 2.679 -7.603 -9.835 1.00 0.00 O ATOM 749 CG2 THR A 54 2.113 -6.062 -11.539 1.00 0.00 C ATOM 0 H THR A 54 4.634 -8.193 -9.656 1.00 0.00 H new ATOM 0 HA THR A 54 4.484 -6.834 -12.090 1.00 0.00 H new ATOM 0 HB THR A 54 3.200 -5.593 -9.770 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.783 -7.510 -8.865 1.00 0.00 H new ATOM 0 HG21 THR A 54 1.131 -5.945 -11.080 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.404 -5.127 -12.018 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.072 -6.855 -12.285 1.00 0.00 H new ATOM 757 N VAL A 55 4.727 -4.191 -11.198 1.00 0.00 N ATOM 758 CA VAL A 55 5.385 -2.895 -11.083 1.00 0.00 C ATOM 759 C VAL A 55 4.515 -1.892 -10.331 1.00 0.00 C ATOM 760 O VAL A 55 3.423 -2.223 -9.872 1.00 0.00 O ATOM 761 CB VAL A 55 5.733 -2.320 -12.470 1.00 0.00 C ATOM 762 CG1 VAL A 55 6.819 -3.150 -13.136 1.00 0.00 C ATOM 763 CG2 VAL A 55 4.491 -2.252 -13.346 1.00 0.00 C ATOM 0 H VAL A 55 3.774 -4.150 -11.558 1.00 0.00 H new ATOM 0 HA VAL A 55 6.305 -3.059 -10.521 1.00 0.00 H new ATOM 0 HB VAL A 55 6.113 -1.307 -12.338 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.051 -2.728 -14.114 1.00 0.00 H new ATOM 0 HG12 VAL A 55 7.715 -3.142 -12.516 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.471 -4.176 -13.257 1.00 0.00 H new ATOM 0 HG21 VAL A 55 4.756 -1.844 -14.321 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.079 -3.253 -13.471 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.747 -1.610 -12.874 1.00 0.00 H new ATOM 773 N LEU A 56 5.014 -0.665 -10.206 1.00 0.00 N ATOM 774 CA LEU A 56 4.294 0.395 -9.506 1.00 0.00 C ATOM 775 C LEU A 56 4.597 1.753 -10.136 1.00 0.00 C ATOM 776 O LEU A 56 3.861 2.227 -11.001 1.00 0.00 O ATOM 777 CB LEU A 56 4.671 0.397 -8.017 1.00 0.00 C ATOM 778 CG LEU A 56 6.005 -0.280 -7.685 1.00 0.00 C ATOM 779 CD1 LEU A 56 6.684 0.407 -6.513 1.00 0.00 C ATOM 780 CD2 LEU A 56 5.794 -1.760 -7.399 1.00 0.00 C ATOM 0 H LEU A 56 5.918 -0.380 -10.582 1.00 0.00 H new ATOM 0 HA LEU A 56 3.224 0.207 -9.595 1.00 0.00 H new ATOM 0 HB2 LEU A 56 4.708 1.429 -7.669 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.879 -0.100 -7.457 1.00 0.00 H new ATOM 0 HG LEU A 56 6.660 -0.189 -8.551 1.00 0.00 H new ATOM 0 HD11 LEU A 56 7.629 -0.092 -6.297 1.00 0.00 H new ATOM 0 HD12 LEU A 56 6.874 1.451 -6.763 1.00 0.00 H new ATOM 0 HD13 LEU A 56 6.038 0.356 -5.637 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.751 -2.225 -7.165 1.00 0.00 H new ATOM 0 HD22 LEU A 56 5.118 -1.874 -6.551 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.361 -2.242 -8.276 1.00 0.00 H new ATOM 792 N TRP A 57 5.693 2.359 -9.706 1.00 0.00 N ATOM 793 CA TRP A 57 6.124 3.652 -10.227 1.00 0.00 C ATOM 794 C TRP A 57 5.136 4.767 -9.891 1.00 0.00 C ATOM 795 O TRP A 57 4.592 5.420 -10.782 1.00 0.00 O ATOM 796 CB TRP A 57 6.339 3.564 -11.740 1.00 0.00 C ATOM 797 CG TRP A 57 7.375 2.551 -12.119 1.00 0.00 C ATOM 798 CD1 TRP A 57 7.253 1.556 -13.045 1.00 0.00 C ATOM 799 CD2 TRP A 57 8.690 2.429 -11.568 1.00 0.00 C ATOM 800 NE1 TRP A 57 8.413 0.821 -13.103 1.00 0.00 N ATOM 801 CE2 TRP A 57 9.311 1.339 -12.205 1.00 0.00 C ATOM 802 CE3 TRP A 57 9.404 3.138 -10.598 1.00 0.00 C ATOM 803 CZ2 TRP A 57 10.611 0.941 -11.900 1.00 0.00 C ATOM 804 CZ3 TRP A 57 10.692 2.742 -10.297 1.00 0.00 C ATOM 805 CH2 TRP A 57 11.284 1.654 -10.946 1.00 0.00 C ATOM 0 H TRP A 57 6.308 1.973 -8.990 1.00 0.00 H new ATOM 0 HA TRP A 57 7.068 3.903 -9.743 1.00 0.00 H new ATOM 0 HB2 TRP A 57 5.395 3.310 -12.223 1.00 0.00 H new ATOM 0 HB3 TRP A 57 6.638 4.542 -12.118 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.374 1.373 -13.645 1.00 0.00 H new ATOM 0 HE1 TRP A 57 8.579 0.021 -13.714 1.00 0.00 H new ATOM 0 HE3 TRP A 57 8.956 3.981 -10.093 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 11.071 0.100 -12.399 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 11.252 3.282 -9.548 1.00 0.00 H new ATOM 0 HH2 TRP A 57 12.294 1.371 -10.689 1.00 0.00 H new ATOM 816 N GLY A 58 4.928 4.993 -8.597 1.00 0.00 N ATOM 817 CA GLY A 58 4.029 6.043 -8.151 1.00 0.00 C ATOM 818 C GLY A 58 2.615 5.901 -8.690 1.00 0.00 C ATOM 819 O GLY A 58 2.383 6.025 -9.892 1.00 0.00 O ATOM 0 H GLY A 58 5.369 4.464 -7.845 1.00 0.00 H new ATOM 0 HA2 GLY A 58 3.996 6.043 -7.062 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.431 7.009 -8.458 1.00 0.00 H new ATOM 823 N ASP A 59 1.668 5.655 -7.788 1.00 0.00 N ATOM 824 CA ASP A 59 0.264 5.509 -8.162 1.00 0.00 C ATOM 825 C ASP A 59 -0.476 6.849 -8.014 1.00 0.00 C ATOM 826 O ASP A 59 0.059 7.891 -8.391 1.00 0.00 O ATOM 827 CB ASP A 59 -0.389 4.417 -7.309 1.00 0.00 C ATOM 828 CG ASP A 59 -1.550 3.744 -8.016 1.00 0.00 C ATOM 829 OD1 ASP A 59 -1.298 2.858 -8.859 1.00 0.00 O ATOM 830 OD2 ASP A 59 -2.710 4.105 -7.726 1.00 0.00 O ATOM 0 H ASP A 59 1.849 5.552 -6.789 1.00 0.00 H new ATOM 0 HA ASP A 59 0.202 5.211 -9.209 1.00 0.00 H new ATOM 0 HB2 ASP A 59 0.358 3.667 -7.050 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -0.741 4.853 -6.374 1.00 0.00 H new ATOM 835 N SER A 60 -1.700 6.830 -7.473 1.00 0.00 N ATOM 836 CA SER A 60 -2.473 8.055 -7.301 1.00 0.00 C ATOM 837 C SER A 60 -2.220 8.681 -5.930 1.00 0.00 C ATOM 838 O SER A 60 -2.002 9.886 -5.821 1.00 0.00 O ATOM 839 CB SER A 60 -3.966 7.768 -7.473 1.00 0.00 C ATOM 840 OG SER A 60 -4.178 6.677 -8.353 1.00 0.00 O ATOM 0 H SER A 60 -2.170 5.984 -7.150 1.00 0.00 H new ATOM 0 HA SER A 60 -2.152 8.763 -8.065 1.00 0.00 H new ATOM 0 HB2 SER A 60 -4.411 7.548 -6.503 1.00 0.00 H new ATOM 0 HB3 SER A 60 -4.468 8.655 -7.861 1.00 0.00 H new ATOM 0 HG SER A 60 -5.140 6.513 -8.445 1.00 0.00 H new ATOM 846 N GLY A 61 -2.255 7.854 -4.889 1.00 0.00 N ATOM 847 CA GLY A 61 -2.031 8.348 -3.540 1.00 0.00 C ATOM 848 C GLY A 61 -0.564 8.534 -3.213 1.00 0.00 C ATOM 849 O GLY A 61 -0.216 8.909 -2.094 1.00 0.00 O ATOM 0 H GLY A 61 -2.434 6.852 -4.954 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -2.548 9.300 -3.417 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -2.471 7.651 -2.826 1.00 0.00 H new ATOM 853 N THR A 62 0.300 8.268 -4.185 1.00 0.00 N ATOM 854 CA THR A 62 1.734 8.407 -3.987 1.00 0.00 C ATOM 855 C THR A 62 2.210 9.803 -4.373 1.00 0.00 C ATOM 856 O THR A 62 2.590 10.603 -3.518 1.00 0.00 O ATOM 857 CB THR A 62 2.478 7.359 -4.805 1.00 0.00 C ATOM 858 OG1 THR A 62 2.219 7.528 -6.187 1.00 0.00 O ATOM 859 CG2 THR A 62 2.110 5.939 -4.436 1.00 0.00 C ATOM 0 H THR A 62 0.031 7.955 -5.118 1.00 0.00 H new ATOM 0 HA THR A 62 1.946 8.256 -2.929 1.00 0.00 H new ATOM 0 HB THR A 62 3.534 7.511 -4.580 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.007 7.915 -6.623 1.00 0.00 H new ATOM 0 HG21 THR A 62 2.676 5.244 -5.056 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.345 5.763 -3.386 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.043 5.785 -4.599 1.00 0.00 H new ATOM 867 N GLY A 63 2.190 10.083 -5.669 1.00 0.00 N ATOM 868 CA GLY A 63 2.622 11.379 -6.158 1.00 0.00 C ATOM 869 C GLY A 63 4.063 11.689 -5.789 1.00 0.00 C ATOM 870 O GLY A 63 4.967 10.927 -6.129 1.00 0.00 O ATOM 0 H GLY A 63 1.881 9.434 -6.393 1.00 0.00 H new ATOM 0 HA2 GLY A 63 2.513 11.409 -7.242 1.00 0.00 H new ATOM 0 HA3 GLY A 63 1.971 12.153 -5.751 1.00 0.00 H new ATOM 874 N PRO A 64 4.313 12.811 -5.087 1.00 0.00 N ATOM 875 CA PRO A 64 5.668 13.201 -4.679 1.00 0.00 C ATOM 876 C PRO A 64 6.362 12.123 -3.850 1.00 0.00 C ATOM 877 O PRO A 64 7.586 12.118 -3.723 1.00 0.00 O ATOM 878 CB PRO A 64 5.446 14.459 -3.834 1.00 0.00 C ATOM 879 CG PRO A 64 4.121 14.984 -4.266 1.00 0.00 C ATOM 880 CD PRO A 64 3.300 13.782 -4.636 1.00 0.00 C ATOM 0 HA PRO A 64 6.316 13.360 -5.541 1.00 0.00 H new ATOM 0 HB2 PRO A 64 5.450 14.225 -2.769 1.00 0.00 H new ATOM 0 HB3 PRO A 64 6.235 15.192 -4.002 1.00 0.00 H new ATOM 0 HG2 PRO A 64 3.645 15.550 -3.465 1.00 0.00 H new ATOM 0 HG3 PRO A 64 4.227 15.660 -5.114 1.00 0.00 H new ATOM 0 HD2 PRO A 64 2.731 13.405 -3.786 1.00 0.00 H new ATOM 0 HD3 PRO A 64 2.582 14.011 -5.424 1.00 0.00 H new ATOM 888 N CYS A 65 5.571 11.213 -3.285 1.00 0.00 N ATOM 889 CA CYS A 65 6.103 10.128 -2.463 1.00 0.00 C ATOM 890 C CYS A 65 6.516 10.636 -1.088 1.00 0.00 C ATOM 891 O CYS A 65 6.346 11.812 -0.770 1.00 0.00 O ATOM 892 CB CYS A 65 7.305 9.462 -3.135 1.00 0.00 C ATOM 893 SG CYS A 65 7.117 9.179 -4.921 1.00 0.00 S ATOM 0 H CYS A 65 4.556 11.206 -3.382 1.00 0.00 H new ATOM 0 HA CYS A 65 5.307 9.392 -2.349 1.00 0.00 H new ATOM 0 HB2 CYS A 65 8.186 10.082 -2.970 1.00 0.00 H new ATOM 0 HB3 CYS A 65 7.493 8.505 -2.647 1.00 0.00 H new ATOM 898 N ARG A 66 7.065 9.736 -0.278 1.00 0.00 N ATOM 899 CA ARG A 66 7.510 10.088 1.064 1.00 0.00 C ATOM 900 C ARG A 66 8.881 9.485 1.361 1.00 0.00 C ATOM 901 O ARG A 66 9.900 10.172 1.289 1.00 0.00 O ATOM 902 CB ARG A 66 6.494 9.611 2.101 1.00 0.00 C ATOM 903 CG ARG A 66 5.212 10.428 2.120 1.00 0.00 C ATOM 904 CD ARG A 66 5.499 11.910 2.302 1.00 0.00 C ATOM 905 NE ARG A 66 4.417 12.595 3.003 1.00 0.00 N ATOM 906 CZ ARG A 66 4.229 12.533 4.318 1.00 0.00 C ATOM 907 NH1 ARG A 66 5.047 11.815 5.080 1.00 0.00 N ATOM 908 NH2 ARG A 66 3.221 13.191 4.876 1.00 0.00 N ATOM 0 H ARG A 66 7.212 8.758 -0.528 1.00 0.00 H new ATOM 0 HA ARG A 66 7.593 11.173 1.119 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.247 8.568 1.902 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.952 9.647 3.089 1.00 0.00 H new ATOM 0 HG2 ARG A 66 4.667 10.273 1.189 1.00 0.00 H new ATOM 0 HG3 ARG A 66 4.569 10.079 2.928 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.427 12.034 2.860 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.649 12.373 1.327 1.00 0.00 H new ATOM 0 HE ARG A 66 3.767 13.154 2.451 1.00 0.00 H new ATOM 0 HH11 ARG A 66 5.824 11.308 4.657 1.00 0.00 H new ATOM 0 HH12 ARG A 66 4.898 11.771 6.088 1.00 0.00 H new ATOM 0 HH21 ARG A 66 2.590 13.744 4.296 1.00 0.00 H new ATOM 0 HH22 ARG A 66 3.077 13.143 5.885 1.00 0.00 H new ATOM 922 N SER A 67 8.898 8.199 1.696 1.00 0.00 N ATOM 923 CA SER A 67 10.143 7.504 2.005 1.00 0.00 C ATOM 924 C SER A 67 9.953 5.992 1.934 1.00 0.00 C ATOM 925 O SER A 67 8.798 5.549 1.766 1.00 0.00 O ATOM 926 CB SER A 67 10.643 7.902 3.395 1.00 0.00 C ATOM 927 OG SER A 67 12.057 7.994 3.423 1.00 0.00 O ATOM 928 OXT SER A 67 10.962 5.264 2.047 1.00 0.00 O ATOM 0 H SER A 67 8.063 7.616 1.761 1.00 0.00 H new ATOM 0 HA SER A 67 10.886 7.795 1.263 1.00 0.00 H new ATOM 0 HB2 SER A 67 10.208 8.860 3.681 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.309 7.168 4.129 1.00 0.00 H new ATOM 0 HG SER A 67 12.350 8.251 4.322 1.00 0.00 H new