USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 465 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 33 ASN : amide:sc= -3.5! C(o=-8.6!,f=-14!) USER MOD Set 1.2: A 34 GLN : amide:sc= -5.05! C(o=-8.6!,f=-15!) USER MOD Single : A 1 LYS N :NH3+ -126:sc= 0.0641 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot -130:sc= -0.239 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0654 USER MOD Single : A 13 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0113) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 172:sc= 0.377 (180deg=0.348) USER MOD Single : A 22 ASN : amide:sc= -4.97! C(o=-5!,f=-6!) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.071) USER MOD Single : A 26 ASN : amide:sc= -2.25! C(o=-2.2!,f=-3.6!) USER MOD Single : A 27 THR OG1 : rot -91:sc= -0.948! USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= -0.341 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 172:sc= 1.53 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.524 USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.427 USER MOD Single : A 58 TYR OH : rot -78:sc= 1.19 USER MOD Single : A 62 ASN : amide:sc= -0.0828 K(o=-0.083,f=-0.88) USER MOD Single : A 63 LYS NZ :NH3+ -171:sc= -0.839 (180deg=-1.08) USER MOD Single : A 64 SER OG : rot 180:sc= 0.0876 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.168 9.651 7.559 1.00 0.00 N ATOM 2 CA LYS A 1 0.908 8.864 7.460 1.00 0.00 C ATOM 3 C LYS A 1 1.219 7.473 6.899 1.00 0.00 C ATOM 4 O LYS A 1 2.331 7.185 6.512 1.00 0.00 O ATOM 5 CB LYS A 1 -0.068 9.585 6.532 1.00 0.00 C ATOM 6 CG LYS A 1 -1.477 9.518 7.121 1.00 0.00 C ATOM 7 CD LYS A 1 -2.437 8.948 6.077 1.00 0.00 C ATOM 8 CE LYS A 1 -3.390 7.956 6.744 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.494 8.702 7.411 1.00 0.00 N ATOM 0 H1 LYS A 1 2.278 10.010 8.529 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.977 9.042 7.321 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.130 10.451 6.896 1.00 0.00 H new ATOM 0 HA LYS A 1 0.461 8.763 8.449 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.235 10.624 6.405 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.053 9.125 5.544 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.480 8.893 8.014 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.803 10.512 7.427 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.003 9.754 5.610 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.876 8.452 5.285 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.797 7.270 6.001 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.851 7.352 7.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.143 8.028 7.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.097 9.339 8.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.013 9.260 6.703 1.00 0.00 H new ATOM 25 N GLU A 2 0.244 6.609 6.856 1.00 0.00 N ATOM 26 CA GLU A 2 0.484 5.237 6.325 1.00 0.00 C ATOM 27 C GLU A 2 -0.814 4.687 5.737 1.00 0.00 C ATOM 28 O GLU A 2 -1.855 5.310 5.823 1.00 0.00 O ATOM 29 CB GLU A 2 0.944 4.327 7.462 1.00 0.00 C ATOM 30 CG GLU A 2 0.099 4.602 8.707 1.00 0.00 C ATOM 31 CD GLU A 2 0.672 3.829 9.895 1.00 0.00 C ATOM 32 OE1 GLU A 2 1.530 2.989 9.672 1.00 0.00 O ATOM 33 OE2 GLU A 2 0.246 4.088 11.008 1.00 0.00 O ATOM 0 H GLU A 2 -0.710 6.793 7.166 1.00 0.00 H new ATOM 0 HA GLU A 2 1.251 5.275 5.551 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.848 3.282 7.168 1.00 0.00 H new ATOM 0 HB3 GLU A 2 1.998 4.502 7.679 1.00 0.00 H new ATOM 0 HG2 GLU A 2 0.091 5.670 8.925 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -0.935 4.304 8.531 1.00 0.00 H new ATOM 40 N GLY A 3 -0.771 3.523 5.143 1.00 0.00 N ATOM 41 CA GLY A 3 -2.015 2.949 4.561 1.00 0.00 C ATOM 42 C GLY A 3 -1.661 1.829 3.586 1.00 0.00 C ATOM 43 O GLY A 3 -0.600 1.816 2.997 1.00 0.00 O ATOM 0 H GLY A 3 0.066 2.950 5.037 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.655 2.564 5.355 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.579 3.727 4.046 1.00 0.00 H new ATOM 47 N TYR A 4 -2.548 0.890 3.408 1.00 0.00 N ATOM 48 CA TYR A 4 -2.268 -0.232 2.471 1.00 0.00 C ATOM 49 C TYR A 4 -2.390 0.266 1.029 1.00 0.00 C ATOM 50 O TYR A 4 -2.981 1.293 0.763 1.00 0.00 O ATOM 51 CB TYR A 4 -3.279 -1.356 2.705 1.00 0.00 C ATOM 52 CG TYR A 4 -2.693 -2.368 3.657 1.00 0.00 C ATOM 53 CD1 TYR A 4 -1.372 -2.798 3.492 1.00 0.00 C ATOM 54 CD2 TYR A 4 -3.471 -2.879 4.702 1.00 0.00 C ATOM 55 CE1 TYR A 4 -0.827 -3.737 4.374 1.00 0.00 C ATOM 56 CE2 TYR A 4 -2.927 -3.819 5.584 1.00 0.00 C ATOM 57 CZ TYR A 4 -1.604 -4.248 5.420 1.00 0.00 C ATOM 58 OH TYR A 4 -1.066 -5.174 6.287 1.00 0.00 O ATOM 0 H TYR A 4 -3.456 0.852 3.872 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.259 -0.606 2.644 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -4.204 -0.949 3.114 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.532 -1.835 1.759 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.773 -2.405 2.684 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.491 -2.548 4.828 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.193 -4.068 4.248 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.527 -4.214 6.391 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.675 -5.937 6.369 1.00 0.00 H new ATOM 68 N LEU A 5 -1.835 -0.457 0.096 1.00 0.00 N ATOM 69 CA LEU A 5 -1.919 -0.029 -1.330 1.00 0.00 C ATOM 70 C LEU A 5 -3.246 -0.504 -1.927 1.00 0.00 C ATOM 71 O LEU A 5 -3.284 -1.413 -2.731 1.00 0.00 O ATOM 72 CB LEU A 5 -0.758 -0.647 -2.113 1.00 0.00 C ATOM 73 CG LEU A 5 0.545 0.061 -1.741 1.00 0.00 C ATOM 74 CD1 LEU A 5 1.680 -0.457 -2.624 1.00 0.00 C ATOM 75 CD2 LEU A 5 0.383 1.568 -1.951 1.00 0.00 C ATOM 0 H LEU A 5 -1.327 -1.326 0.259 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.862 1.058 -1.389 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.682 -1.711 -1.891 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.940 -0.557 -3.184 1.00 0.00 H new ATOM 0 HG LEU A 5 0.780 -0.139 -0.696 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.608 0.049 -2.358 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.796 -1.531 -2.475 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.446 -0.259 -3.670 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.311 2.074 -1.686 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.147 1.766 -2.997 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.425 1.938 -1.320 1.00 0.00 H new ATOM 87 N VAL A 6 -4.338 0.102 -1.541 1.00 0.00 N ATOM 88 CA VAL A 6 -5.657 -0.326 -2.091 1.00 0.00 C ATOM 89 C VAL A 6 -5.760 0.084 -3.558 1.00 0.00 C ATOM 90 O VAL A 6 -5.378 1.172 -3.940 1.00 0.00 O ATOM 91 CB VAL A 6 -6.787 0.332 -1.299 1.00 0.00 C ATOM 92 CG1 VAL A 6 -6.576 1.847 -1.271 1.00 0.00 C ATOM 93 CG2 VAL A 6 -8.131 0.018 -1.966 1.00 0.00 C ATOM 0 H VAL A 6 -4.374 0.871 -0.872 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.742 -1.410 -2.009 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.787 -0.055 -0.280 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.382 2.316 -0.706 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.621 2.073 -0.796 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.575 2.233 -2.290 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.936 0.487 -1.401 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.130 0.404 -2.985 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.284 -1.061 -1.987 1.00 0.00 H new ATOM 103 N LYS A 7 -6.272 -0.782 -4.384 1.00 0.00 N ATOM 104 CA LYS A 7 -6.402 -0.454 -5.829 1.00 0.00 C ATOM 105 C LYS A 7 -6.965 0.958 -5.989 1.00 0.00 C ATOM 106 O LYS A 7 -7.957 1.314 -5.385 1.00 0.00 O ATOM 107 CB LYS A 7 -7.352 -1.450 -6.489 1.00 0.00 C ATOM 108 CG LYS A 7 -6.713 -2.004 -7.761 1.00 0.00 C ATOM 109 CD LYS A 7 -7.802 -2.596 -8.656 1.00 0.00 C ATOM 110 CE LYS A 7 -7.769 -4.121 -8.557 1.00 0.00 C ATOM 111 NZ LYS A 7 -6.723 -4.655 -9.475 1.00 0.00 N ATOM 0 H LYS A 7 -6.608 -1.708 -4.119 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.421 -0.509 -6.301 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.578 -2.264 -5.800 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.297 -0.963 -6.728 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.182 -1.212 -8.290 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.978 -2.768 -7.509 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.780 -2.222 -8.353 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.648 -2.284 -9.689 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.558 -4.425 -7.532 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.743 -4.534 -8.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.700 -5.693 -9.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.943 -4.376 -10.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.795 -4.270 -9.206 1.00 0.00 H new ATOM 125 N LYS A 8 -6.340 1.765 -6.802 1.00 0.00 N ATOM 126 CA LYS A 8 -6.841 3.154 -7.005 1.00 0.00 C ATOM 127 C LYS A 8 -8.308 3.110 -7.429 1.00 0.00 C ATOM 128 O LYS A 8 -9.175 3.635 -6.756 1.00 0.00 O ATOM 129 CB LYS A 8 -6.018 3.834 -8.099 1.00 0.00 C ATOM 130 CG LYS A 8 -4.627 4.162 -7.560 1.00 0.00 C ATOM 131 CD LYS A 8 -3.648 4.294 -8.726 1.00 0.00 C ATOM 132 CE LYS A 8 -3.481 2.936 -9.411 1.00 0.00 C ATOM 133 NZ LYS A 8 -2.377 3.014 -10.409 1.00 0.00 N ATOM 0 H LYS A 8 -5.504 1.523 -7.334 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.748 3.714 -6.075 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.938 3.181 -8.968 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.516 4.746 -8.430 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.656 5.090 -6.989 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.295 3.378 -6.879 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.015 5.031 -9.441 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.684 4.652 -8.366 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.262 2.168 -8.670 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.410 2.648 -9.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.264 2.091 -10.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.604 3.736 -11.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.491 3.270 -9.928 1.00 0.00 H new ATOM 147 N SER A 9 -8.597 2.487 -8.538 1.00 0.00 N ATOM 148 CA SER A 9 -10.010 2.412 -8.998 1.00 0.00 C ATOM 149 C SER A 9 -10.900 2.019 -7.820 1.00 0.00 C ATOM 150 O SER A 9 -11.810 2.736 -7.452 1.00 0.00 O ATOM 151 CB SER A 9 -10.132 1.361 -10.104 1.00 0.00 C ATOM 152 OG SER A 9 -8.999 0.501 -10.064 1.00 0.00 O ATOM 0 H SER A 9 -7.917 2.028 -9.144 1.00 0.00 H new ATOM 0 HA SER A 9 -10.322 3.382 -9.386 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.046 0.783 -9.972 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.200 1.847 -11.077 1.00 0.00 H new ATOM 0 HG SER A 9 -9.076 -0.174 -10.770 1.00 0.00 H new ATOM 158 N ASP A 10 -10.636 0.883 -7.227 1.00 0.00 N ATOM 159 CA ASP A 10 -11.454 0.419 -6.066 1.00 0.00 C ATOM 160 C ASP A 10 -11.309 -1.098 -5.934 1.00 0.00 C ATOM 161 O ASP A 10 -12.208 -1.844 -6.266 1.00 0.00 O ATOM 162 CB ASP A 10 -12.928 0.767 -6.297 1.00 0.00 C ATOM 163 CG ASP A 10 -13.292 0.508 -7.762 1.00 0.00 C ATOM 164 OD1 ASP A 10 -13.063 -0.598 -8.222 1.00 0.00 O ATOM 165 OD2 ASP A 10 -13.793 1.420 -8.398 1.00 0.00 O ATOM 0 H ASP A 10 -9.883 0.252 -7.500 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.108 0.910 -5.156 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.561 0.167 -5.643 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.109 1.812 -6.046 1.00 0.00 H new ATOM 170 N GLY A 11 -10.183 -1.565 -5.464 1.00 0.00 N ATOM 171 CA GLY A 11 -9.995 -3.040 -5.335 1.00 0.00 C ATOM 172 C GLY A 11 -9.589 -3.406 -3.906 1.00 0.00 C ATOM 173 O GLY A 11 -8.512 -3.914 -3.671 1.00 0.00 O ATOM 0 H GLY A 11 -9.391 -0.995 -5.166 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.919 -3.555 -5.600 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.230 -3.378 -6.034 1.00 0.00 H new ATOM 177 N CYS A 12 -10.460 -3.174 -2.959 1.00 0.00 N ATOM 178 CA CYS A 12 -10.164 -3.522 -1.539 1.00 0.00 C ATOM 179 C CYS A 12 -8.674 -3.304 -1.220 1.00 0.00 C ATOM 180 O CYS A 12 -7.994 -2.542 -1.876 1.00 0.00 O ATOM 181 CB CYS A 12 -10.534 -4.978 -1.318 1.00 0.00 C ATOM 182 SG CYS A 12 -11.875 -5.087 -0.109 1.00 0.00 S ATOM 0 H CYS A 12 -11.376 -2.752 -3.112 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.744 -2.878 -0.878 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.842 -5.432 -2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.666 -5.535 -0.964 1.00 0.00 H new ATOM 187 N LYS A 13 -8.168 -3.965 -0.210 1.00 0.00 N ATOM 188 CA LYS A 13 -6.729 -3.793 0.155 1.00 0.00 C ATOM 189 C LYS A 13 -5.844 -4.462 -0.900 1.00 0.00 C ATOM 190 O LYS A 13 -6.323 -4.997 -1.881 1.00 0.00 O ATOM 191 CB LYS A 13 -6.463 -4.453 1.511 1.00 0.00 C ATOM 192 CG LYS A 13 -6.908 -3.522 2.641 1.00 0.00 C ATOM 193 CD LYS A 13 -7.725 -4.320 3.659 1.00 0.00 C ATOM 194 CE LYS A 13 -6.877 -5.473 4.200 1.00 0.00 C ATOM 195 NZ LYS A 13 -7.573 -6.767 3.944 1.00 0.00 N ATOM 0 H LYS A 13 -8.689 -4.616 0.378 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.500 -2.728 0.207 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.000 -5.400 1.576 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.402 -4.680 1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.039 -3.076 3.124 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.505 -2.703 2.240 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.041 -3.672 4.476 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.630 -4.708 3.192 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.898 -5.474 3.721 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.709 -5.344 5.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.117 -7.521 4.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.571 -6.686 4.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.517 -6.997 2.931 1.00 0.00 H new ATOM 209 N TYR A 14 -4.552 -4.438 -0.701 1.00 0.00 N ATOM 210 CA TYR A 14 -3.636 -5.064 -1.669 1.00 0.00 C ATOM 211 C TYR A 14 -3.122 -6.385 -1.081 1.00 0.00 C ATOM 212 O TYR A 14 -2.956 -6.513 0.117 1.00 0.00 O ATOM 213 CB TYR A 14 -2.473 -4.114 -1.899 1.00 0.00 C ATOM 214 CG TYR A 14 -2.071 -4.143 -3.351 1.00 0.00 C ATOM 215 CD1 TYR A 14 -2.967 -3.693 -4.328 1.00 0.00 C ATOM 216 CD2 TYR A 14 -0.809 -4.617 -3.723 1.00 0.00 C ATOM 217 CE1 TYR A 14 -2.601 -3.717 -5.679 1.00 0.00 C ATOM 218 CE2 TYR A 14 -0.441 -4.642 -5.076 1.00 0.00 C ATOM 219 CZ TYR A 14 -1.338 -4.192 -6.054 1.00 0.00 C ATOM 220 OH TYR A 14 -0.978 -4.217 -7.386 1.00 0.00 O ATOM 0 H TYR A 14 -4.098 -4.004 0.103 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.144 -5.265 -2.612 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.756 -3.102 -1.610 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.628 -4.400 -1.272 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.941 -3.327 -4.039 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.118 -4.964 -2.969 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.293 -3.369 -6.432 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.533 -5.008 -5.364 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.069 -4.574 -7.473 1.00 0.00 H new ATOM 230 N ASP A 15 -2.872 -7.369 -1.902 1.00 0.00 N ATOM 231 CA ASP A 15 -2.378 -8.670 -1.364 1.00 0.00 C ATOM 232 C ASP A 15 -0.853 -8.749 -1.519 1.00 0.00 C ATOM 233 O ASP A 15 -0.237 -7.924 -2.162 1.00 0.00 O ATOM 234 CB ASP A 15 -3.068 -9.827 -2.124 1.00 0.00 C ATOM 235 CG ASP A 15 -2.157 -11.062 -2.198 1.00 0.00 C ATOM 236 OD1 ASP A 15 -1.212 -11.032 -2.970 1.00 0.00 O ATOM 237 OD2 ASP A 15 -2.422 -12.013 -1.483 1.00 0.00 O ATOM 0 H ASP A 15 -2.987 -7.330 -2.915 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.619 -8.751 -0.304 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.001 -10.089 -1.625 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.326 -9.501 -3.132 1.00 0.00 H new ATOM 242 N CYS A 16 -0.250 -9.745 -0.928 1.00 0.00 N ATOM 243 CA CYS A 16 1.232 -9.899 -1.031 1.00 0.00 C ATOM 244 C CYS A 16 1.619 -11.343 -0.662 1.00 0.00 C ATOM 245 O CYS A 16 0.813 -12.102 -0.160 1.00 0.00 O ATOM 246 CB CYS A 16 1.921 -8.861 -0.100 1.00 0.00 C ATOM 247 SG CYS A 16 2.961 -9.656 1.176 1.00 0.00 S ATOM 0 H CYS A 16 -0.721 -10.462 -0.376 1.00 0.00 H new ATOM 0 HA CYS A 16 1.567 -9.711 -2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.536 -8.190 -0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.160 -8.249 0.384 1.00 0.00 H new ATOM 252 N PHE A 17 2.844 -11.723 -0.909 1.00 0.00 N ATOM 253 CA PHE A 17 3.276 -13.108 -0.578 1.00 0.00 C ATOM 254 C PHE A 17 4.712 -13.097 -0.026 1.00 0.00 C ATOM 255 O PHE A 17 5.062 -13.891 0.824 1.00 0.00 O ATOM 256 CB PHE A 17 3.226 -13.960 -1.843 1.00 0.00 C ATOM 257 CG PHE A 17 3.730 -15.349 -1.538 1.00 0.00 C ATOM 258 CD1 PHE A 17 3.015 -16.172 -0.663 1.00 0.00 C ATOM 259 CD2 PHE A 17 4.910 -15.815 -2.132 1.00 0.00 C ATOM 260 CE1 PHE A 17 3.478 -17.461 -0.379 1.00 0.00 C ATOM 261 CE2 PHE A 17 5.372 -17.106 -1.848 1.00 0.00 C ATOM 262 CZ PHE A 17 4.656 -17.928 -0.970 1.00 0.00 C ATOM 0 H PHE A 17 3.563 -11.132 -1.326 1.00 0.00 H new ATOM 0 HA PHE A 17 2.610 -13.522 0.178 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.205 -14.008 -2.221 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.835 -13.505 -2.624 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.105 -15.812 -0.206 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.463 -15.179 -2.808 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.925 -18.096 0.297 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.281 -17.467 -2.306 1.00 0.00 H new ATOM 0 HZ PHE A 17 5.013 -18.923 -0.749 1.00 0.00 H new ATOM 272 N TRP A 18 5.545 -12.209 -0.506 1.00 0.00 N ATOM 273 CA TRP A 18 6.950 -12.158 -0.013 1.00 0.00 C ATOM 274 C TRP A 18 6.990 -11.468 1.357 1.00 0.00 C ATOM 275 O TRP A 18 7.307 -10.300 1.465 1.00 0.00 O ATOM 276 CB TRP A 18 7.796 -11.364 -1.008 1.00 0.00 C ATOM 277 CG TRP A 18 9.249 -11.742 -0.887 1.00 0.00 C ATOM 278 CD1 TRP A 18 10.220 -11.330 -1.736 1.00 0.00 C ATOM 279 CD2 TRP A 18 9.914 -12.588 0.110 1.00 0.00 C ATOM 280 NE1 TRP A 18 11.429 -11.867 -1.333 1.00 0.00 N ATOM 281 CE2 TRP A 18 11.294 -12.648 -0.204 1.00 0.00 C ATOM 282 CE3 TRP A 18 9.464 -13.304 1.241 1.00 0.00 C ATOM 283 CZ2 TRP A 18 12.190 -13.383 0.568 1.00 0.00 C ATOM 284 CZ3 TRP A 18 10.371 -14.045 2.021 1.00 0.00 C ATOM 285 CH2 TRP A 18 11.731 -14.084 1.682 1.00 0.00 C ATOM 0 H TRP A 18 5.311 -11.518 -1.218 1.00 0.00 H new ATOM 0 HA TRP A 18 7.343 -13.170 0.083 1.00 0.00 H new ATOM 0 HB2 TRP A 18 7.448 -11.555 -2.023 1.00 0.00 H new ATOM 0 HB3 TRP A 18 7.676 -10.296 -0.825 1.00 0.00 H new ATOM 0 HD1 TRP A 18 10.074 -10.686 -2.590 1.00 0.00 H new ATOM 0 HE1 TRP A 18 12.314 -11.705 -1.813 1.00 0.00 H new ATOM 0 HE3 TRP A 18 8.418 -13.283 1.509 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 13.237 -13.410 0.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 10.018 -14.587 2.886 1.00 0.00 H new ATOM 0 HH2 TRP A 18 12.422 -14.656 2.283 1.00 0.00 H new ATOM 296 N LEU A 19 6.670 -12.182 2.406 1.00 0.00 N ATOM 297 CA LEU A 19 6.691 -11.565 3.765 1.00 0.00 C ATOM 298 C LEU A 19 8.139 -11.303 4.190 1.00 0.00 C ATOM 299 O LEU A 19 8.953 -12.202 4.235 1.00 0.00 O ATOM 300 CB LEU A 19 6.037 -12.518 4.770 1.00 0.00 C ATOM 301 CG LEU A 19 4.523 -12.541 4.550 1.00 0.00 C ATOM 302 CD1 LEU A 19 4.026 -13.985 4.571 1.00 0.00 C ATOM 303 CD2 LEU A 19 3.836 -11.754 5.667 1.00 0.00 C ATOM 0 H LEU A 19 6.396 -13.164 2.380 1.00 0.00 H new ATOM 0 HA LEU A 19 6.142 -10.624 3.740 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.446 -13.521 4.653 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.261 -12.198 5.788 1.00 0.00 H new ATOM 0 HG LEU A 19 4.290 -12.089 3.586 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.947 -14.001 4.414 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.516 -14.550 3.778 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.259 -14.436 5.536 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.757 -11.769 5.512 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.071 -12.208 6.630 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.190 -10.723 5.656 1.00 0.00 H new ATOM 315 N GLY A 20 8.465 -10.079 4.510 1.00 0.00 N ATOM 316 CA GLY A 20 9.860 -9.767 4.938 1.00 0.00 C ATOM 317 C GLY A 20 10.375 -8.547 4.172 1.00 0.00 C ATOM 318 O GLY A 20 9.781 -8.112 3.205 1.00 0.00 O ATOM 0 H GLY A 20 7.827 -9.283 4.494 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.887 -9.573 6.010 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.507 -10.624 4.753 1.00 0.00 H new ATOM 322 N LYS A 21 11.478 -7.988 4.597 1.00 0.00 N ATOM 323 CA LYS A 21 12.031 -6.798 3.894 1.00 0.00 C ATOM 324 C LYS A 21 12.265 -7.142 2.423 1.00 0.00 C ATOM 325 O LYS A 21 13.004 -8.052 2.098 1.00 0.00 O ATOM 326 CB LYS A 21 13.357 -6.391 4.541 1.00 0.00 C ATOM 327 CG LYS A 21 13.156 -5.115 5.360 1.00 0.00 C ATOM 328 CD LYS A 21 12.271 -5.420 6.572 1.00 0.00 C ATOM 329 CE LYS A 21 10.806 -5.166 6.215 1.00 0.00 C ATOM 330 NZ LYS A 21 10.041 -4.856 7.456 1.00 0.00 N ATOM 0 H LYS A 21 12.018 -8.306 5.401 1.00 0.00 H new ATOM 0 HA LYS A 21 11.325 -5.971 3.967 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.722 -7.193 5.182 1.00 0.00 H new ATOM 0 HB3 LYS A 21 14.113 -6.227 3.773 1.00 0.00 H new ATOM 0 HG2 LYS A 21 14.120 -4.726 5.689 1.00 0.00 H new ATOM 0 HG3 LYS A 21 12.694 -4.344 4.744 1.00 0.00 H new ATOM 0 HD2 LYS A 21 12.406 -6.456 6.882 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.564 -4.795 7.415 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.730 -4.337 5.511 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.383 -6.042 5.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.079 -4.551 7.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.989 -5.706 8.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.520 -4.094 7.978 1.00 0.00 H new ATOM 344 N ASN A 22 11.642 -6.423 1.531 1.00 0.00 N ATOM 345 CA ASN A 22 11.826 -6.710 0.081 1.00 0.00 C ATOM 346 C ASN A 22 11.804 -5.398 -0.703 1.00 0.00 C ATOM 347 O ASN A 22 11.137 -4.454 -0.333 1.00 0.00 O ATOM 348 CB ASN A 22 10.690 -7.611 -0.407 1.00 0.00 C ATOM 349 CG ASN A 22 10.609 -8.853 0.479 1.00 0.00 C ATOM 350 OD1 ASN A 22 9.552 -9.197 0.970 1.00 0.00 O ATOM 351 ND2 ASN A 22 11.691 -9.547 0.709 1.00 0.00 N ATOM 0 H ASN A 22 11.013 -5.649 1.744 1.00 0.00 H new ATOM 0 HA ASN A 22 12.782 -7.211 -0.073 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.745 -7.069 -0.380 1.00 0.00 H new ATOM 0 HB3 ASN A 22 10.861 -7.901 -1.444 1.00 0.00 H new ATOM 0 HD21 ASN A 22 11.648 -10.377 1.300 1.00 0.00 H new ATOM 0 HD22 ASN A 22 12.579 -9.259 0.297 1.00 0.00 H new ATOM 358 N GLU A 23 12.530 -5.335 -1.784 1.00 0.00 N ATOM 359 CA GLU A 23 12.551 -4.085 -2.592 1.00 0.00 C ATOM 360 C GLU A 23 11.243 -3.965 -3.382 1.00 0.00 C ATOM 361 O GLU A 23 11.010 -2.990 -4.070 1.00 0.00 O ATOM 362 CB GLU A 23 13.735 -4.129 -3.562 1.00 0.00 C ATOM 363 CG GLU A 23 13.967 -2.737 -4.154 1.00 0.00 C ATOM 364 CD GLU A 23 15.208 -2.109 -3.514 1.00 0.00 C ATOM 365 OE1 GLU A 23 15.266 -2.070 -2.296 1.00 0.00 O ATOM 366 OE2 GLU A 23 16.077 -1.679 -4.253 1.00 0.00 O ATOM 0 H GLU A 23 13.109 -6.094 -2.142 1.00 0.00 H new ATOM 0 HA GLU A 23 12.654 -3.224 -1.932 1.00 0.00 H new ATOM 0 HB2 GLU A 23 14.631 -4.468 -3.042 1.00 0.00 H new ATOM 0 HB3 GLU A 23 13.538 -4.846 -4.359 1.00 0.00 H new ATOM 0 HG2 GLU A 23 14.098 -2.807 -5.234 1.00 0.00 H new ATOM 0 HG3 GLU A 23 13.096 -2.106 -3.979 1.00 0.00 H new ATOM 373 N HIS A 24 10.385 -4.948 -3.289 1.00 0.00 N ATOM 374 CA HIS A 24 9.093 -4.884 -4.035 1.00 0.00 C ATOM 375 C HIS A 24 8.126 -3.952 -3.303 1.00 0.00 C ATOM 376 O HIS A 24 7.696 -2.946 -3.834 1.00 0.00 O ATOM 377 CB HIS A 24 8.483 -6.286 -4.124 1.00 0.00 C ATOM 378 CG HIS A 24 7.391 -6.294 -5.162 1.00 0.00 C ATOM 379 ND1 HIS A 24 7.654 -6.120 -6.513 1.00 0.00 N ATOM 380 CD2 HIS A 24 6.032 -6.457 -5.063 1.00 0.00 C ATOM 381 CE1 HIS A 24 6.477 -6.181 -7.166 1.00 0.00 C ATOM 382 NE2 HIS A 24 5.457 -6.385 -6.328 1.00 0.00 N ATOM 0 H HIS A 24 10.523 -5.790 -2.730 1.00 0.00 H new ATOM 0 HA HIS A 24 9.274 -4.503 -5.040 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.252 -7.013 -4.384 1.00 0.00 H new ATOM 0 HB3 HIS A 24 8.080 -6.581 -3.155 1.00 0.00 H new ATOM 0 HD2 HIS A 24 5.491 -6.617 -4.142 1.00 0.00 H new ATOM 0 HE1 HIS A 24 6.371 -6.078 -8.236 1.00 0.00 H new ATOM 0 HE2 HIS A 24 4.468 -6.470 -6.565 1.00 0.00 H new ATOM 390 N CYS A 25 7.777 -4.276 -2.086 1.00 0.00 N ATOM 391 CA CYS A 25 6.837 -3.403 -1.326 1.00 0.00 C ATOM 392 C CYS A 25 7.485 -2.038 -1.101 1.00 0.00 C ATOM 393 O CYS A 25 6.812 -1.046 -0.899 1.00 0.00 O ATOM 394 CB CYS A 25 6.523 -4.044 0.027 1.00 0.00 C ATOM 395 SG CYS A 25 4.897 -4.836 -0.042 1.00 0.00 S ATOM 0 H CYS A 25 8.101 -5.105 -1.587 1.00 0.00 H new ATOM 0 HA CYS A 25 5.914 -3.282 -1.893 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.287 -4.780 0.279 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.538 -3.288 0.812 1.00 0.00 H new ATOM 400 N ASN A 26 8.786 -1.981 -1.134 1.00 0.00 N ATOM 401 CA ASN A 26 9.481 -0.680 -0.924 1.00 0.00 C ATOM 402 C ASN A 26 9.419 0.143 -2.211 1.00 0.00 C ATOM 403 O ASN A 26 9.311 1.352 -2.183 1.00 0.00 O ATOM 404 CB ASN A 26 10.944 -0.939 -0.555 1.00 0.00 C ATOM 405 CG ASN A 26 11.701 0.388 -0.521 1.00 0.00 C ATOM 406 OD1 ASN A 26 11.111 1.441 -0.669 1.00 0.00 O ATOM 407 ND2 ASN A 26 12.991 0.384 -0.330 1.00 0.00 N ATOM 0 H ASN A 26 9.399 -2.779 -1.297 1.00 0.00 H new ATOM 0 HA ASN A 26 8.993 -0.132 -0.118 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.004 -1.430 0.416 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.400 -1.612 -1.281 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.506 1.264 -0.305 1.00 0.00 H new ATOM 0 HD22 ASN A 26 13.485 -0.499 -0.206 1.00 0.00 H new ATOM 414 N THR A 27 9.493 -0.507 -3.340 1.00 0.00 N ATOM 415 CA THR A 27 9.445 0.230 -4.636 1.00 0.00 C ATOM 416 C THR A 27 8.067 0.867 -4.824 1.00 0.00 C ATOM 417 O THR A 27 7.943 2.068 -4.964 1.00 0.00 O ATOM 418 CB THR A 27 9.710 -0.748 -5.782 1.00 0.00 C ATOM 419 OG1 THR A 27 9.089 -1.993 -5.492 1.00 0.00 O ATOM 420 CG2 THR A 27 11.216 -0.952 -5.946 1.00 0.00 C ATOM 0 H THR A 27 9.585 -1.520 -3.422 1.00 0.00 H new ATOM 0 HA THR A 27 10.204 1.012 -4.632 1.00 0.00 H new ATOM 0 HB THR A 27 9.300 -0.343 -6.707 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.723 -2.573 -5.021 1.00 0.00 H new ATOM 0 HG21 THR A 27 11.402 -1.649 -6.763 1.00 0.00 H new ATOM 0 HG22 THR A 27 11.690 0.004 -6.169 1.00 0.00 H new ATOM 0 HG23 THR A 27 11.631 -1.356 -5.023 1.00 0.00 H new ATOM 428 N GLU A 28 7.032 0.074 -4.836 1.00 0.00 N ATOM 429 CA GLU A 28 5.667 0.639 -5.021 1.00 0.00 C ATOM 430 C GLU A 28 5.380 1.646 -3.907 1.00 0.00 C ATOM 431 O GLU A 28 4.761 2.669 -4.127 1.00 0.00 O ATOM 432 CB GLU A 28 4.639 -0.492 -4.975 1.00 0.00 C ATOM 433 CG GLU A 28 4.035 -0.688 -6.367 1.00 0.00 C ATOM 434 CD GLU A 28 2.511 -0.753 -6.261 1.00 0.00 C ATOM 435 OE1 GLU A 28 2.028 -1.417 -5.359 1.00 0.00 O ATOM 436 OE2 GLU A 28 1.852 -0.140 -7.085 1.00 0.00 O ATOM 0 H GLU A 28 7.072 -0.939 -4.726 1.00 0.00 H new ATOM 0 HA GLU A 28 5.605 1.142 -5.986 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.112 -1.415 -4.639 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.854 -0.256 -4.256 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.329 0.133 -7.021 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.418 -1.605 -6.815 1.00 0.00 H new ATOM 443 N CYS A 29 5.830 1.371 -2.716 1.00 0.00 N ATOM 444 CA CYS A 29 5.590 2.320 -1.596 1.00 0.00 C ATOM 445 C CYS A 29 6.399 3.600 -1.844 1.00 0.00 C ATOM 446 O CYS A 29 6.051 4.666 -1.375 1.00 0.00 O ATOM 447 CB CYS A 29 6.025 1.670 -0.276 1.00 0.00 C ATOM 448 SG CYS A 29 5.491 2.692 1.129 1.00 0.00 S ATOM 0 H CYS A 29 6.353 0.531 -2.470 1.00 0.00 H new ATOM 0 HA CYS A 29 4.530 2.568 -1.537 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.595 0.672 -0.194 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.109 1.552 -0.259 1.00 0.00 H new ATOM 453 N LYS A 30 7.477 3.502 -2.586 1.00 0.00 N ATOM 454 CA LYS A 30 8.302 4.714 -2.870 1.00 0.00 C ATOM 455 C LYS A 30 7.985 5.245 -4.266 1.00 0.00 C ATOM 456 O LYS A 30 8.679 6.098 -4.783 1.00 0.00 O ATOM 457 CB LYS A 30 9.789 4.370 -2.785 1.00 0.00 C ATOM 458 CG LYS A 30 10.600 5.661 -2.631 1.00 0.00 C ATOM 459 CD LYS A 30 12.007 5.459 -3.199 1.00 0.00 C ATOM 460 CE LYS A 30 12.476 6.751 -3.875 1.00 0.00 C ATOM 461 NZ LYS A 30 13.553 6.433 -4.858 1.00 0.00 N ATOM 0 H LYS A 30 7.818 2.637 -3.005 1.00 0.00 H new ATOM 0 HA LYS A 30 8.066 5.478 -2.129 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.973 3.708 -1.939 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.102 3.835 -3.682 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.102 6.479 -3.151 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.659 5.941 -1.579 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.696 5.183 -2.401 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.006 4.640 -3.918 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.640 7.235 -4.379 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.846 7.452 -3.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.873 7.309 -5.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.354 5.989 -4.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.184 5.779 -5.578 1.00 0.00 H new ATOM 475 N ALA A 31 6.943 4.759 -4.884 1.00 0.00 N ATOM 476 CA ALA A 31 6.594 5.259 -6.240 1.00 0.00 C ATOM 477 C ALA A 31 6.646 6.789 -6.224 1.00 0.00 C ATOM 478 O ALA A 31 6.803 7.399 -5.184 1.00 0.00 O ATOM 479 CB ALA A 31 5.185 4.794 -6.612 1.00 0.00 C ATOM 0 H ALA A 31 6.323 4.041 -4.509 1.00 0.00 H new ATOM 0 HA ALA A 31 7.299 4.871 -6.975 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.931 5.162 -7.606 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.148 3.705 -6.608 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.470 5.184 -5.888 1.00 0.00 H new ATOM 485 N LYS A 32 6.520 7.420 -7.358 1.00 0.00 N ATOM 486 CA LYS A 32 6.574 8.909 -7.376 1.00 0.00 C ATOM 487 C LYS A 32 5.165 9.482 -7.176 1.00 0.00 C ATOM 488 O LYS A 32 4.947 10.672 -7.285 1.00 0.00 O ATOM 489 CB LYS A 32 7.171 9.391 -8.712 1.00 0.00 C ATOM 490 CG LYS A 32 6.096 9.427 -9.808 1.00 0.00 C ATOM 491 CD LYS A 32 5.877 10.875 -10.251 1.00 0.00 C ATOM 492 CE LYS A 32 5.927 10.953 -11.776 1.00 0.00 C ATOM 493 NZ LYS A 32 4.577 10.659 -12.331 1.00 0.00 N ATOM 0 H LYS A 32 6.383 6.975 -8.265 1.00 0.00 H new ATOM 0 HA LYS A 32 7.210 9.260 -6.563 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.602 10.384 -8.586 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.982 8.728 -9.013 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.405 8.817 -10.657 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.164 9.004 -9.434 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.914 11.236 -9.889 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.642 11.519 -9.818 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.253 11.945 -12.090 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.655 10.240 -12.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.609 10.712 -13.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.283 9.704 -12.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.894 11.355 -11.970 1.00 0.00 H new ATOM 507 N ASN A 33 4.207 8.641 -6.876 1.00 0.00 N ATOM 508 CA ASN A 33 2.817 9.135 -6.663 1.00 0.00 C ATOM 509 C ASN A 33 2.506 9.140 -5.164 1.00 0.00 C ATOM 510 O ASN A 33 1.767 9.973 -4.676 1.00 0.00 O ATOM 511 CB ASN A 33 1.826 8.221 -7.389 1.00 0.00 C ATOM 512 CG ASN A 33 1.818 6.841 -6.725 1.00 0.00 C ATOM 513 OD1 ASN A 33 2.826 6.167 -6.687 1.00 0.00 O ATOM 514 ND2 ASN A 33 0.714 6.389 -6.192 1.00 0.00 N ATOM 0 H ASN A 33 4.330 7.634 -6.770 1.00 0.00 H new ATOM 0 HA ASN A 33 2.727 10.147 -7.059 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.827 8.655 -7.360 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.103 8.129 -8.439 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.701 5.472 -5.746 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.135 6.953 -6.222 1.00 0.00 H new ATOM 521 N GLN A 34 3.068 8.219 -4.427 1.00 0.00 N ATOM 522 CA GLN A 34 2.808 8.178 -2.960 1.00 0.00 C ATOM 523 C GLN A 34 3.888 8.975 -2.228 1.00 0.00 C ATOM 524 O GLN A 34 3.604 9.936 -1.540 1.00 0.00 O ATOM 525 CB GLN A 34 2.825 6.727 -2.473 1.00 0.00 C ATOM 526 CG GLN A 34 1.471 6.388 -1.844 1.00 0.00 C ATOM 527 CD GLN A 34 1.002 5.020 -2.340 1.00 0.00 C ATOM 528 OE1 GLN A 34 1.236 4.015 -1.698 1.00 0.00 O ATOM 529 NE2 GLN A 34 0.343 4.941 -3.461 1.00 0.00 N ATOM 0 H GLN A 34 3.695 7.495 -4.778 1.00 0.00 H new ATOM 0 HA GLN A 34 1.831 8.615 -2.755 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.031 6.054 -3.306 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.623 6.585 -1.744 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.555 6.383 -0.757 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.737 7.151 -2.103 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.148 5.786 -3.998 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.022 4.034 -3.801 1.00 0.00 H new ATOM 538 N GLY A 35 5.128 8.589 -2.369 1.00 0.00 N ATOM 539 CA GLY A 35 6.221 9.333 -1.681 1.00 0.00 C ATOM 540 C GLY A 35 6.755 8.506 -0.509 1.00 0.00 C ATOM 541 O GLY A 35 7.933 8.523 -0.216 1.00 0.00 O ATOM 0 H GLY A 35 5.430 7.792 -2.930 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.026 9.546 -2.384 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.849 10.292 -1.321 1.00 0.00 H new ATOM 545 N GLY A 36 5.899 7.786 0.167 1.00 0.00 N ATOM 546 CA GLY A 36 6.365 6.961 1.323 1.00 0.00 C ATOM 547 C GLY A 36 7.680 6.269 0.956 1.00 0.00 C ATOM 548 O GLY A 36 7.826 5.733 -0.117 1.00 0.00 O ATOM 0 H GLY A 36 4.900 7.733 -0.030 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.506 7.592 2.201 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.610 6.218 1.582 1.00 0.00 H new ATOM 552 N SER A 37 8.644 6.286 1.837 1.00 0.00 N ATOM 553 CA SER A 37 9.951 5.638 1.520 1.00 0.00 C ATOM 554 C SER A 37 10.024 4.247 2.155 1.00 0.00 C ATOM 555 O SER A 37 10.426 3.290 1.523 1.00 0.00 O ATOM 556 CB SER A 37 11.088 6.500 2.067 1.00 0.00 C ATOM 557 OG SER A 37 11.120 6.391 3.486 1.00 0.00 O ATOM 0 H SER A 37 8.584 6.718 2.759 1.00 0.00 H new ATOM 0 HA SER A 37 10.043 5.540 0.438 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.040 6.178 1.644 1.00 0.00 H new ATOM 0 HB3 SER A 37 10.945 7.540 1.774 1.00 0.00 H new ATOM 0 HG SER A 37 11.849 6.941 3.840 1.00 0.00 H new ATOM 563 N TYR A 38 9.656 4.128 3.398 1.00 0.00 N ATOM 564 CA TYR A 38 9.724 2.797 4.067 1.00 0.00 C ATOM 565 C TYR A 38 8.426 2.024 3.832 1.00 0.00 C ATOM 566 O TYR A 38 7.451 2.560 3.343 1.00 0.00 O ATOM 567 CB TYR A 38 9.939 2.991 5.568 1.00 0.00 C ATOM 568 CG TYR A 38 11.401 3.254 5.835 1.00 0.00 C ATOM 569 CD1 TYR A 38 12.370 2.362 5.361 1.00 0.00 C ATOM 570 CD2 TYR A 38 11.788 4.391 6.554 1.00 0.00 C ATOM 571 CE1 TYR A 38 13.726 2.605 5.607 1.00 0.00 C ATOM 572 CE2 TYR A 38 13.144 4.635 6.800 1.00 0.00 C ATOM 573 CZ TYR A 38 14.113 3.742 6.327 1.00 0.00 C ATOM 574 OH TYR A 38 15.450 3.983 6.571 1.00 0.00 O ATOM 0 H TYR A 38 9.312 4.891 3.980 1.00 0.00 H new ATOM 0 HA TYR A 38 10.556 2.230 3.648 1.00 0.00 H new ATOM 0 HB2 TYR A 38 9.336 3.825 5.928 1.00 0.00 H new ATOM 0 HB3 TYR A 38 9.613 2.104 6.111 1.00 0.00 H new ATOM 0 HD1 TYR A 38 12.071 1.486 4.805 1.00 0.00 H new ATOM 0 HD2 TYR A 38 11.040 5.080 6.919 1.00 0.00 H new ATOM 0 HE1 TYR A 38 14.473 1.916 5.242 1.00 0.00 H new ATOM 0 HE2 TYR A 38 13.443 5.512 7.355 1.00 0.00 H new ATOM 0 HH TYR A 38 15.545 4.814 7.082 1.00 0.00 H new ATOM 584 N GLY A 39 8.410 0.765 4.178 1.00 0.00 N ATOM 585 CA GLY A 39 7.182 -0.048 3.977 1.00 0.00 C ATOM 586 C GLY A 39 7.560 -1.523 3.850 1.00 0.00 C ATOM 587 O GLY A 39 8.721 -1.881 3.837 1.00 0.00 O ATOM 0 H GLY A 39 9.197 0.266 4.592 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.499 0.092 4.815 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.658 0.282 3.080 1.00 0.00 H new ATOM 591 N TYR A 40 6.585 -2.380 3.755 1.00 0.00 N ATOM 592 CA TYR A 40 6.874 -3.834 3.626 1.00 0.00 C ATOM 593 C TYR A 40 5.548 -4.591 3.575 1.00 0.00 C ATOM 594 O TYR A 40 4.552 -4.078 3.102 1.00 0.00 O ATOM 595 CB TYR A 40 7.706 -4.302 4.828 1.00 0.00 C ATOM 596 CG TYR A 40 6.981 -3.974 6.114 1.00 0.00 C ATOM 597 CD1 TYR A 40 7.173 -2.729 6.725 1.00 0.00 C ATOM 598 CD2 TYR A 40 6.123 -4.914 6.696 1.00 0.00 C ATOM 599 CE1 TYR A 40 6.506 -2.424 7.917 1.00 0.00 C ATOM 600 CE2 TYR A 40 5.457 -4.609 7.889 1.00 0.00 C ATOM 601 CZ TYR A 40 5.648 -3.364 8.499 1.00 0.00 C ATOM 602 OH TYR A 40 4.991 -3.064 9.675 1.00 0.00 O ATOM 0 H TYR A 40 5.595 -2.135 3.761 1.00 0.00 H new ATOM 0 HA TYR A 40 7.441 -4.026 2.715 1.00 0.00 H new ATOM 0 HB2 TYR A 40 7.883 -5.376 4.763 1.00 0.00 H new ATOM 0 HB3 TYR A 40 8.682 -3.817 4.817 1.00 0.00 H new ATOM 0 HD1 TYR A 40 7.836 -2.004 6.276 1.00 0.00 H new ATOM 0 HD2 TYR A 40 5.975 -5.874 6.225 1.00 0.00 H new ATOM 0 HE1 TYR A 40 6.653 -1.463 8.388 1.00 0.00 H new ATOM 0 HE2 TYR A 40 4.796 -5.335 8.339 1.00 0.00 H new ATOM 0 HH TYR A 40 4.341 -3.769 9.875 1.00 0.00 H new ATOM 612 N CYS A 41 5.512 -5.800 4.053 1.00 0.00 N ATOM 613 CA CYS A 41 4.234 -6.562 4.021 1.00 0.00 C ATOM 614 C CYS A 41 3.901 -7.073 5.425 1.00 0.00 C ATOM 615 O CYS A 41 4.752 -7.572 6.133 1.00 0.00 O ATOM 616 CB CYS A 41 4.362 -7.745 3.060 1.00 0.00 C ATOM 617 SG CYS A 41 2.731 -8.493 2.811 1.00 0.00 S ATOM 0 H CYS A 41 6.306 -6.292 4.462 1.00 0.00 H new ATOM 0 HA CYS A 41 3.434 -5.905 3.679 1.00 0.00 H new ATOM 0 HB2 CYS A 41 4.771 -7.411 2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.055 -8.483 3.464 1.00 0.00 H new ATOM 622 N TYR A 42 2.665 -6.953 5.833 1.00 0.00 N ATOM 623 CA TYR A 42 2.280 -7.434 7.188 1.00 0.00 C ATOM 624 C TYR A 42 1.211 -8.519 7.066 1.00 0.00 C ATOM 625 O TYR A 42 0.054 -8.237 6.827 1.00 0.00 O ATOM 626 CB TYR A 42 1.738 -6.276 8.011 1.00 0.00 C ATOM 627 CG TYR A 42 2.359 -6.310 9.387 1.00 0.00 C ATOM 628 CD1 TYR A 42 2.662 -7.539 9.985 1.00 0.00 C ATOM 629 CD2 TYR A 42 2.632 -5.115 10.064 1.00 0.00 C ATOM 630 CE1 TYR A 42 3.237 -7.574 11.259 1.00 0.00 C ATOM 631 CE2 TYR A 42 3.209 -5.150 11.340 1.00 0.00 C ATOM 632 CZ TYR A 42 3.511 -6.380 11.938 1.00 0.00 C ATOM 633 OH TYR A 42 4.079 -6.417 13.194 1.00 0.00 O ATOM 0 H TYR A 42 1.908 -6.543 5.286 1.00 0.00 H new ATOM 0 HA TYR A 42 3.159 -7.847 7.683 1.00 0.00 H new ATOM 0 HB2 TYR A 42 1.964 -5.329 7.521 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.653 -6.345 8.087 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.452 -8.460 9.462 1.00 0.00 H new ATOM 0 HD2 TYR A 42 2.398 -4.167 9.603 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.470 -8.523 11.720 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.421 -4.229 11.862 1.00 0.00 H new ATOM 0 HH TYR A 42 4.204 -5.503 13.523 1.00 0.00 H new ATOM 643 N ALA A 43 1.608 -9.760 7.220 1.00 0.00 N ATOM 644 CA ALA A 43 0.653 -10.898 7.113 1.00 0.00 C ATOM 645 C ALA A 43 0.538 -11.298 5.664 1.00 0.00 C ATOM 646 O ALA A 43 0.907 -12.384 5.274 1.00 0.00 O ATOM 647 CB ALA A 43 -0.723 -10.491 7.648 1.00 0.00 C ATOM 0 H ALA A 43 2.571 -10.032 7.419 1.00 0.00 H new ATOM 0 HA ALA A 43 1.019 -11.737 7.705 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.410 -11.333 7.563 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.635 -10.199 8.694 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.105 -9.651 7.068 1.00 0.00 H new ATOM 653 N PHE A 44 0.044 -10.417 4.874 1.00 0.00 N ATOM 654 CA PHE A 44 -0.111 -10.700 3.411 1.00 0.00 C ATOM 655 C PHE A 44 -0.499 -9.415 2.656 1.00 0.00 C ATOM 656 O PHE A 44 -1.015 -9.475 1.558 1.00 0.00 O ATOM 657 CB PHE A 44 -1.219 -11.741 3.200 1.00 0.00 C ATOM 658 CG PHE A 44 -0.689 -13.121 3.485 1.00 0.00 C ATOM 659 CD1 PHE A 44 0.455 -13.581 2.827 1.00 0.00 C ATOM 660 CD2 PHE A 44 -1.339 -13.940 4.415 1.00 0.00 C ATOM 661 CE1 PHE A 44 0.952 -14.860 3.098 1.00 0.00 C ATOM 662 CE2 PHE A 44 -0.844 -15.219 4.687 1.00 0.00 C ATOM 663 CZ PHE A 44 0.301 -15.680 4.029 1.00 0.00 C ATOM 0 H PHE A 44 -0.270 -9.492 5.167 1.00 0.00 H new ATOM 0 HA PHE A 44 0.839 -11.076 3.030 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.063 -11.524 3.855 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.589 -11.689 2.176 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.956 -12.948 2.109 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.223 -13.584 4.923 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.837 -15.215 2.590 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -1.346 -15.851 5.405 1.00 0.00 H new ATOM 0 HZ PHE A 44 0.683 -16.668 4.239 1.00 0.00 H new ATOM 673 N ALA A 45 -0.267 -8.257 3.222 1.00 0.00 N ATOM 674 CA ALA A 45 -0.644 -7.002 2.504 1.00 0.00 C ATOM 675 C ALA A 45 0.568 -6.081 2.405 1.00 0.00 C ATOM 676 O ALA A 45 1.445 -6.109 3.239 1.00 0.00 O ATOM 677 CB ALA A 45 -1.765 -6.291 3.263 1.00 0.00 C ATOM 0 H ALA A 45 0.162 -8.127 4.138 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.989 -7.254 1.501 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -2.037 -5.376 2.737 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.634 -6.946 3.326 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.424 -6.043 4.268 1.00 0.00 H new ATOM 683 N CYS A 46 0.624 -5.266 1.389 1.00 0.00 N ATOM 684 CA CYS A 46 1.784 -4.346 1.231 1.00 0.00 C ATOM 685 C CYS A 46 1.530 -3.041 1.987 1.00 0.00 C ATOM 686 O CYS A 46 0.939 -2.115 1.467 1.00 0.00 O ATOM 687 CB CYS A 46 1.988 -4.038 -0.250 1.00 0.00 C ATOM 688 SG CYS A 46 3.634 -3.328 -0.499 1.00 0.00 S ATOM 0 H CYS A 46 -0.086 -5.197 0.659 1.00 0.00 H new ATOM 0 HA CYS A 46 2.675 -4.826 1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.880 -4.948 -0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.224 -3.342 -0.596 1.00 0.00 H new ATOM 693 N TRP A 47 1.988 -2.954 3.202 1.00 0.00 N ATOM 694 CA TRP A 47 1.793 -1.704 3.989 1.00 0.00 C ATOM 695 C TRP A 47 2.666 -0.600 3.373 1.00 0.00 C ATOM 696 O TRP A 47 3.696 -0.873 2.789 1.00 0.00 O ATOM 697 CB TRP A 47 2.214 -1.959 5.440 1.00 0.00 C ATOM 698 CG TRP A 47 1.752 -0.839 6.313 1.00 0.00 C ATOM 699 CD1 TRP A 47 2.442 0.301 6.542 1.00 0.00 C ATOM 700 CD2 TRP A 47 0.518 -0.731 7.089 1.00 0.00 C ATOM 701 NE1 TRP A 47 1.714 1.100 7.405 1.00 0.00 N ATOM 702 CE2 TRP A 47 0.521 0.506 7.769 1.00 0.00 C ATOM 703 CE3 TRP A 47 -0.592 -1.582 7.264 1.00 0.00 C ATOM 704 CZ2 TRP A 47 -0.535 0.893 8.593 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -1.659 -1.195 8.096 1.00 0.00 C ATOM 706 CH2 TRP A 47 -1.628 0.041 8.759 1.00 0.00 C ATOM 0 H TRP A 47 2.491 -3.697 3.687 1.00 0.00 H new ATOM 0 HA TRP A 47 0.748 -1.396 3.970 1.00 0.00 H new ATOM 0 HB2 TRP A 47 1.791 -2.901 5.789 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.298 -2.054 5.501 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.405 0.548 6.120 1.00 0.00 H new ATOM 0 HE1 TRP A 47 2.021 2.016 7.733 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.624 -2.535 6.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -0.507 1.846 9.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.506 -1.853 8.225 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -2.449 0.333 9.397 1.00 0.00 H new ATOM 717 N CYS A 48 2.267 0.642 3.483 1.00 0.00 N ATOM 718 CA CYS A 48 3.087 1.738 2.883 1.00 0.00 C ATOM 719 C CYS A 48 3.028 2.970 3.787 1.00 0.00 C ATOM 720 O CYS A 48 1.995 3.589 3.941 1.00 0.00 O ATOM 721 CB CYS A 48 2.530 2.081 1.496 1.00 0.00 C ATOM 722 SG CYS A 48 3.613 3.279 0.665 1.00 0.00 S ATOM 0 H CYS A 48 1.416 0.943 3.958 1.00 0.00 H new ATOM 0 HA CYS A 48 4.124 1.415 2.787 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.448 1.176 0.895 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.525 2.493 1.591 1.00 0.00 H new ATOM 727 N GLU A 49 4.129 3.326 4.389 1.00 0.00 N ATOM 728 CA GLU A 49 4.134 4.515 5.288 1.00 0.00 C ATOM 729 C GLU A 49 4.935 5.647 4.642 1.00 0.00 C ATOM 730 O GLU A 49 5.604 5.460 3.646 1.00 0.00 O ATOM 731 CB GLU A 49 4.777 4.139 6.627 1.00 0.00 C ATOM 732 CG GLU A 49 6.246 3.772 6.405 1.00 0.00 C ATOM 733 CD GLU A 49 6.707 2.820 7.511 1.00 0.00 C ATOM 734 OE1 GLU A 49 6.139 2.875 8.589 1.00 0.00 O ATOM 735 OE2 GLU A 49 7.621 2.052 7.260 1.00 0.00 O ATOM 0 H GLU A 49 5.024 2.846 4.298 1.00 0.00 H new ATOM 0 HA GLU A 49 3.109 4.846 5.453 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.701 4.973 7.325 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.245 3.299 7.074 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.371 3.301 5.430 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.861 4.672 6.406 1.00 0.00 H new ATOM 742 N GLY A 50 4.877 6.821 5.213 1.00 0.00 N ATOM 743 CA GLY A 50 5.642 7.966 4.646 1.00 0.00 C ATOM 744 C GLY A 50 4.709 8.896 3.860 1.00 0.00 C ATOM 745 O GLY A 50 4.658 10.086 4.104 1.00 0.00 O ATOM 0 H GLY A 50 4.332 7.035 6.048 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.127 8.521 5.449 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.432 7.596 3.992 1.00 0.00 H new ATOM 749 N LEU A 51 3.984 8.376 2.908 1.00 0.00 N ATOM 750 CA LEU A 51 3.074 9.252 2.108 1.00 0.00 C ATOM 751 C LEU A 51 2.096 9.995 3.048 1.00 0.00 C ATOM 752 O LEU A 51 1.540 9.410 3.953 1.00 0.00 O ATOM 753 CB LEU A 51 2.302 8.407 1.064 1.00 0.00 C ATOM 754 CG LEU A 51 1.248 7.494 1.726 1.00 0.00 C ATOM 755 CD1 LEU A 51 1.841 6.771 2.941 1.00 0.00 C ATOM 756 CD2 LEU A 51 0.047 8.330 2.159 1.00 0.00 C ATOM 0 H LEU A 51 3.980 7.390 2.649 1.00 0.00 H new ATOM 0 HA LEU A 51 3.668 9.993 1.574 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.811 9.070 0.352 1.00 0.00 H new ATOM 0 HB3 LEU A 51 3.006 7.797 0.498 1.00 0.00 H new ATOM 0 HG LEU A 51 0.931 6.745 1.000 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.081 6.133 3.392 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.686 6.160 2.624 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.179 7.505 3.672 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.696 7.684 2.626 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.370 9.088 2.873 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.391 8.816 1.287 1.00 0.00 H new ATOM 768 N PRO A 52 1.919 11.280 2.800 1.00 0.00 N ATOM 769 CA PRO A 52 1.017 12.114 3.613 1.00 0.00 C ATOM 770 C PRO A 52 -0.442 11.699 3.396 1.00 0.00 C ATOM 771 O PRO A 52 -0.780 11.067 2.418 1.00 0.00 O ATOM 772 CB PRO A 52 1.239 13.546 3.103 1.00 0.00 C ATOM 773 CG PRO A 52 2.180 13.458 1.865 1.00 0.00 C ATOM 774 CD PRO A 52 2.601 11.985 1.708 1.00 0.00 C ATOM 0 HA PRO A 52 1.220 12.015 4.679 1.00 0.00 H new ATOM 0 HB2 PRO A 52 0.290 14.008 2.832 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.685 14.166 3.881 1.00 0.00 H new ATOM 0 HG2 PRO A 52 1.668 13.808 0.969 1.00 0.00 H new ATOM 0 HG3 PRO A 52 3.054 14.094 2.002 1.00 0.00 H new ATOM 0 HD2 PRO A 52 2.304 11.590 0.736 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.683 11.873 1.780 1.00 0.00 H new ATOM 782 N GLU A 53 -1.314 12.064 4.296 1.00 0.00 N ATOM 783 CA GLU A 53 -2.752 11.697 4.133 1.00 0.00 C ATOM 784 C GLU A 53 -3.343 12.449 2.932 1.00 0.00 C ATOM 785 O GLU A 53 -4.476 12.233 2.550 1.00 0.00 O ATOM 786 CB GLU A 53 -3.522 12.070 5.405 1.00 0.00 C ATOM 787 CG GLU A 53 -3.464 13.585 5.617 1.00 0.00 C ATOM 788 CD GLU A 53 -4.885 14.133 5.763 1.00 0.00 C ATOM 789 OE1 GLU A 53 -5.540 14.303 4.748 1.00 0.00 O ATOM 790 OE2 GLU A 53 -5.294 14.375 6.886 1.00 0.00 O ATOM 0 H GLU A 53 -1.095 12.599 5.136 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.835 10.624 3.961 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.559 11.744 5.323 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.093 11.556 6.265 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.880 13.816 6.508 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.963 14.062 4.775 1.00 0.00 H new ATOM 797 N SER A 54 -2.584 13.333 2.336 1.00 0.00 N ATOM 798 CA SER A 54 -3.097 14.100 1.166 1.00 0.00 C ATOM 799 C SER A 54 -3.507 13.137 0.042 1.00 0.00 C ATOM 800 O SER A 54 -4.564 13.272 -0.544 1.00 0.00 O ATOM 801 CB SER A 54 -1.999 15.033 0.652 1.00 0.00 C ATOM 802 OG SER A 54 -2.289 16.366 1.052 1.00 0.00 O ATOM 0 H SER A 54 -1.628 13.556 2.612 1.00 0.00 H new ATOM 0 HA SER A 54 -3.966 14.681 1.475 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.031 14.725 1.046 1.00 0.00 H new ATOM 0 HB3 SER A 54 -1.934 14.973 -0.434 1.00 0.00 H new ATOM 0 HG SER A 54 -1.586 16.966 0.725 1.00 0.00 H new ATOM 808 N THR A 55 -2.676 12.177 -0.273 1.00 0.00 N ATOM 809 CA THR A 55 -3.022 11.223 -1.371 1.00 0.00 C ATOM 810 C THR A 55 -4.119 10.252 -0.897 1.00 0.00 C ATOM 811 O THR A 55 -4.101 9.806 0.233 1.00 0.00 O ATOM 812 CB THR A 55 -1.767 10.434 -1.782 1.00 0.00 C ATOM 813 OG1 THR A 55 -1.967 9.873 -3.073 1.00 0.00 O ATOM 814 CG2 THR A 55 -1.500 9.313 -0.774 1.00 0.00 C ATOM 0 H THR A 55 -1.777 12.012 0.180 1.00 0.00 H new ATOM 0 HA THR A 55 -3.393 11.783 -2.230 1.00 0.00 H new ATOM 0 HB THR A 55 -0.910 11.107 -1.801 1.00 0.00 H new ATOM 0 HG1 THR A 55 -1.168 9.371 -3.339 1.00 0.00 H new ATOM 0 HG21 THR A 55 -0.610 8.760 -1.073 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.345 9.743 0.216 1.00 0.00 H new ATOM 0 HG23 THR A 55 -2.355 8.637 -0.746 1.00 0.00 H new ATOM 822 N PRO A 56 -5.048 9.956 -1.784 1.00 0.00 N ATOM 823 CA PRO A 56 -6.161 9.045 -1.480 1.00 0.00 C ATOM 824 C PRO A 56 -5.652 7.613 -1.261 1.00 0.00 C ATOM 825 O PRO A 56 -4.889 7.087 -2.046 1.00 0.00 O ATOM 826 CB PRO A 56 -7.063 9.096 -2.724 1.00 0.00 C ATOM 827 CG PRO A 56 -6.358 10.004 -3.774 1.00 0.00 C ATOM 828 CD PRO A 56 -5.053 10.515 -3.140 1.00 0.00 C ATOM 0 HA PRO A 56 -6.684 9.337 -0.569 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -7.219 8.095 -3.126 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -8.045 9.495 -2.470 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -6.148 9.445 -4.686 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -7.001 10.838 -4.053 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -4.183 10.184 -3.707 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -5.024 11.604 -3.118 1.00 0.00 H new ATOM 836 N THR A 57 -6.087 6.980 -0.206 1.00 0.00 N ATOM 837 CA THR A 57 -5.652 5.578 0.062 1.00 0.00 C ATOM 838 C THR A 57 -6.494 5.002 1.207 1.00 0.00 C ATOM 839 O THR A 57 -7.275 5.702 1.820 1.00 0.00 O ATOM 840 CB THR A 57 -4.164 5.553 0.439 1.00 0.00 C ATOM 841 OG1 THR A 57 -3.802 4.234 0.827 1.00 0.00 O ATOM 842 CG2 THR A 57 -3.901 6.515 1.597 1.00 0.00 C ATOM 0 H THR A 57 -6.727 7.374 0.484 1.00 0.00 H new ATOM 0 HA THR A 57 -5.794 4.974 -0.834 1.00 0.00 H new ATOM 0 HB THR A 57 -3.570 5.862 -0.421 1.00 0.00 H new ATOM 0 HG1 THR A 57 -2.852 4.213 1.067 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.843 6.490 1.857 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.178 7.526 1.300 1.00 0.00 H new ATOM 0 HG23 THR A 57 -4.494 6.215 2.461 1.00 0.00 H new ATOM 850 N TYR A 58 -6.351 3.731 1.492 1.00 0.00 N ATOM 851 CA TYR A 58 -7.154 3.110 2.592 1.00 0.00 C ATOM 852 C TYR A 58 -7.242 4.079 3.781 1.00 0.00 C ATOM 853 O TYR A 58 -6.306 4.806 4.049 1.00 0.00 O ATOM 854 CB TYR A 58 -6.473 1.817 3.045 1.00 0.00 C ATOM 855 CG TYR A 58 -7.525 0.778 3.346 1.00 0.00 C ATOM 856 CD1 TYR A 58 -8.365 0.316 2.327 1.00 0.00 C ATOM 857 CD2 TYR A 58 -7.661 0.280 4.646 1.00 0.00 C ATOM 858 CE1 TYR A 58 -9.344 -0.646 2.610 1.00 0.00 C ATOM 859 CE2 TYR A 58 -8.638 -0.681 4.928 1.00 0.00 C ATOM 860 CZ TYR A 58 -9.479 -1.145 3.911 1.00 0.00 C ATOM 861 OH TYR A 58 -10.441 -2.092 4.190 1.00 0.00 O ATOM 0 H TYR A 58 -5.713 3.097 1.011 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.158 2.892 2.228 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -5.800 1.455 2.268 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.866 2.003 3.931 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.259 0.700 1.323 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -7.012 0.637 5.432 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.994 -1.002 1.825 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -8.743 -1.065 5.932 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.317 -1.658 4.257 1.00 0.00 H new ATOM 871 N PRO A 59 -8.361 4.046 4.482 1.00 0.00 N ATOM 872 CA PRO A 59 -9.534 3.234 4.100 1.00 0.00 C ATOM 873 C PRO A 59 -10.160 3.759 2.802 1.00 0.00 C ATOM 874 O PRO A 59 -9.579 4.560 2.098 1.00 0.00 O ATOM 875 CB PRO A 59 -10.524 3.402 5.264 1.00 0.00 C ATOM 876 CG PRO A 59 -9.895 4.414 6.269 1.00 0.00 C ATOM 877 CD PRO A 59 -8.516 4.817 5.718 1.00 0.00 C ATOM 0 HA PRO A 59 -9.266 2.192 3.924 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -11.484 3.768 4.901 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -10.711 2.444 5.750 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.534 5.290 6.381 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.796 3.963 7.256 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.466 5.888 5.524 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.724 4.585 6.430 1.00 0.00 H new ATOM 885 N LEU A 60 -11.339 3.302 2.479 1.00 0.00 N ATOM 886 CA LEU A 60 -11.996 3.764 1.226 1.00 0.00 C ATOM 887 C LEU A 60 -13.517 3.824 1.423 1.00 0.00 C ATOM 888 O LEU A 60 -14.179 2.804 1.408 1.00 0.00 O ATOM 889 CB LEU A 60 -11.676 2.782 0.101 1.00 0.00 C ATOM 890 CG LEU A 60 -11.371 3.562 -1.176 1.00 0.00 C ATOM 891 CD1 LEU A 60 -9.883 3.915 -1.215 1.00 0.00 C ATOM 892 CD2 LEU A 60 -11.725 2.703 -2.391 1.00 0.00 C ATOM 0 H LEU A 60 -11.874 2.630 3.028 1.00 0.00 H new ATOM 0 HA LEU A 60 -11.627 4.758 0.972 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -10.822 2.162 0.375 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.519 2.110 -0.062 1.00 0.00 H new ATOM 0 HG LEU A 60 -11.961 4.479 -1.194 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.665 4.472 -2.126 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -9.631 4.525 -0.348 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -9.291 3.000 -1.199 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -11.508 3.257 -3.304 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -11.134 1.787 -2.374 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.785 2.451 -2.362 1.00 0.00 H new ATOM 904 N PRO A 61 -14.030 5.022 1.604 1.00 0.00 N ATOM 905 CA PRO A 61 -15.470 5.230 1.804 1.00 0.00 C ATOM 906 C PRO A 61 -16.236 4.946 0.502 1.00 0.00 C ATOM 907 O PRO A 61 -17.448 5.018 0.456 1.00 0.00 O ATOM 908 CB PRO A 61 -15.603 6.713 2.186 1.00 0.00 C ATOM 909 CG PRO A 61 -14.198 7.365 2.016 1.00 0.00 C ATOM 910 CD PRO A 61 -13.216 6.243 1.632 1.00 0.00 C ATOM 0 HA PRO A 61 -15.880 4.568 2.566 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -16.336 7.209 1.550 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -15.952 6.815 3.214 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -14.222 8.135 1.245 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -13.885 7.850 2.941 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -12.757 6.434 0.662 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -12.406 6.161 2.357 1.00 0.00 H new ATOM 918 N ASN A 62 -15.535 4.633 -0.554 1.00 0.00 N ATOM 919 CA ASN A 62 -16.220 4.355 -1.852 1.00 0.00 C ATOM 920 C ASN A 62 -16.638 2.884 -1.922 1.00 0.00 C ATOM 921 O ASN A 62 -17.406 2.490 -2.776 1.00 0.00 O ATOM 922 CB ASN A 62 -15.263 4.658 -3.008 1.00 0.00 C ATOM 923 CG ASN A 62 -14.541 5.980 -2.746 1.00 0.00 C ATOM 924 OD1 ASN A 62 -15.098 6.882 -2.151 1.00 0.00 O ATOM 925 ND2 ASN A 62 -13.318 6.135 -3.171 1.00 0.00 N ATOM 0 H ASN A 62 -14.518 4.557 -0.575 1.00 0.00 H new ATOM 0 HA ASN A 62 -17.106 4.986 -1.927 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -14.538 3.851 -3.114 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -15.816 4.714 -3.946 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -12.828 7.014 -3.004 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -12.852 5.377 -3.670 1.00 0.00 H new ATOM 932 N LYS A 63 -16.139 2.066 -1.037 1.00 0.00 N ATOM 933 CA LYS A 63 -16.514 0.626 -1.069 1.00 0.00 C ATOM 934 C LYS A 63 -16.510 0.059 0.351 1.00 0.00 C ATOM 935 O LYS A 63 -15.828 0.555 1.226 1.00 0.00 O ATOM 936 CB LYS A 63 -15.511 -0.146 -1.930 1.00 0.00 C ATOM 937 CG LYS A 63 -16.219 -1.324 -2.594 1.00 0.00 C ATOM 938 CD LYS A 63 -15.551 -1.631 -3.932 1.00 0.00 C ATOM 939 CE LYS A 63 -14.616 -2.829 -3.770 1.00 0.00 C ATOM 940 NZ LYS A 63 -13.726 -2.613 -2.592 1.00 0.00 N ATOM 0 H LYS A 63 -15.490 2.332 -0.296 1.00 0.00 H new ATOM 0 HA LYS A 63 -17.512 0.525 -1.495 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -15.084 0.511 -2.688 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -14.685 -0.503 -1.315 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -16.178 -2.199 -1.946 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -17.273 -1.090 -2.747 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -16.307 -1.845 -4.688 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -14.991 -0.763 -4.279 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -15.197 -3.741 -3.637 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -14.018 -2.961 -4.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.992 -3.350 -2.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -13.276 -1.678 -2.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -14.289 -2.660 -1.719 1.00 0.00 H new ATOM 954 N SER A 64 -17.268 -0.976 0.589 1.00 0.00 N ATOM 955 CA SER A 64 -17.308 -1.574 1.954 1.00 0.00 C ATOM 956 C SER A 64 -16.157 -2.568 2.112 1.00 0.00 C ATOM 957 O SER A 64 -16.368 -3.752 2.284 1.00 0.00 O ATOM 958 CB SER A 64 -18.637 -2.302 2.154 1.00 0.00 C ATOM 959 OG SER A 64 -19.473 -2.077 1.024 1.00 0.00 O ATOM 0 H SER A 64 -17.862 -1.434 -0.103 1.00 0.00 H new ATOM 0 HA SER A 64 -17.210 -0.783 2.697 1.00 0.00 H new ATOM 0 HB2 SER A 64 -18.463 -3.370 2.285 1.00 0.00 H new ATOM 0 HB3 SER A 64 -19.127 -1.945 3.060 1.00 0.00 H new ATOM 0 HG SER A 64 -20.325 -2.544 1.149 1.00 0.00 H new ATOM 965 N CYS A 65 -14.939 -2.102 2.060 1.00 0.00 N ATOM 966 CA CYS A 65 -13.785 -3.030 2.213 1.00 0.00 C ATOM 967 C CYS A 65 -13.350 -3.070 3.677 1.00 0.00 C ATOM 968 O CYS A 65 -13.078 -2.013 4.224 1.00 0.00 O ATOM 969 CB CYS A 65 -12.620 -2.550 1.352 1.00 0.00 C ATOM 970 SG CYS A 65 -11.324 -3.811 1.357 1.00 0.00 S ATOM 971 OXT CYS A 65 -13.291 -4.156 4.227 1.00 0.00 O ATOM 0 H CYS A 65 -14.694 -1.122 1.919 1.00 0.00 H new ATOM 0 HA CYS A 65 -14.084 -4.028 1.894 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -12.958 -2.362 0.333 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.230 -1.608 1.738 1.00 0.00 H new TER 976 CYS A 65