USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=15 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 34 GLN : amide:sc= -2.34 K(o=-2.3,f=-6.2!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 163:sc= 0.00574 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.0133 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= -0.576 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.187 K(o=-0.19,f=-2.5!) USER MOD Single : A 24 HIS : no HD1:sc= -0.343 X(o=-0.34,f=-0.099) USER MOD Single : A 26 ASN : amide:sc= -2.93! C(o=-2.9!,f=-11!) USER MOD Single : A 27 THR OG1 : rot 100:sc= 1.26 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 33 ASN : amide:sc= -3.95! C(o=-3.9!,f=-3.7!) USER MOD Single : A 37 SER OG : rot 103:sc= 0.0815 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 29:sc= 0.551 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= -0.287 USER MOD Single : A 57 THR OG1 : rot 160:sc= -0.0156 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.571 X(o=-0.57,f=-0.23) USER MOD Single : A 63 LYS NZ :NH3+ -154:sc= -0.209 (180deg=-0.527) USER MOD Single : A 64 SER OG : rot 180:sc= -0.246 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.311 9.451 9.001 1.00 0.00 N ATOM 2 CA LYS A 1 0.164 8.670 8.462 1.00 0.00 C ATOM 3 C LYS A 1 0.686 7.392 7.797 1.00 0.00 C ATOM 4 O LYS A 1 1.802 7.343 7.314 1.00 0.00 O ATOM 5 CB LYS A 1 -0.585 9.519 7.432 1.00 0.00 C ATOM 6 CG LYS A 1 -2.083 9.512 7.751 1.00 0.00 C ATOM 7 CD LYS A 1 -2.650 8.109 7.520 1.00 0.00 C ATOM 8 CE LYS A 1 -3.962 8.209 6.737 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.714 6.929 6.863 1.00 0.00 N ATOM 0 H1 LYS A 1 1.008 10.428 9.189 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.643 9.015 9.885 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.085 9.456 8.306 1.00 0.00 H new ATOM 0 HA LYS A 1 -0.513 8.403 9.273 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.205 10.541 7.443 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.415 9.127 6.429 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -2.246 9.816 8.785 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.603 10.234 7.121 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.932 7.501 6.970 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.822 7.613 8.475 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.563 9.035 7.117 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.757 8.421 5.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.605 6.996 6.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.141 6.150 6.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.922 6.746 7.865 1.00 0.00 H new ATOM 25 N GLU A 2 -0.110 6.357 7.771 1.00 0.00 N ATOM 26 CA GLU A 2 0.340 5.081 7.143 1.00 0.00 C ATOM 27 C GLU A 2 -0.861 4.142 6.995 1.00 0.00 C ATOM 28 O GLU A 2 -1.937 4.420 7.487 1.00 0.00 O ATOM 29 CB GLU A 2 1.396 4.421 8.034 1.00 0.00 C ATOM 30 CG GLU A 2 0.777 4.072 9.388 1.00 0.00 C ATOM 31 CD GLU A 2 1.857 3.509 10.315 1.00 0.00 C ATOM 32 OE1 GLU A 2 2.219 2.358 10.137 1.00 0.00 O ATOM 33 OE2 GLU A 2 2.300 4.237 11.187 1.00 0.00 O ATOM 0 H GLU A 2 -1.054 6.340 8.158 1.00 0.00 H new ATOM 0 HA GLU A 2 0.769 5.285 6.162 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.780 3.520 7.555 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.242 5.094 8.172 1.00 0.00 H new ATOM 0 HG2 GLU A 2 0.327 4.959 9.833 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -0.021 3.342 9.257 1.00 0.00 H new ATOM 40 N GLY A 3 -0.692 3.028 6.327 1.00 0.00 N ATOM 41 CA GLY A 3 -1.838 2.088 6.167 1.00 0.00 C ATOM 42 C GLY A 3 -1.636 1.214 4.929 1.00 0.00 C ATOM 43 O GLY A 3 -0.647 1.321 4.230 1.00 0.00 O ATOM 0 H GLY A 3 0.181 2.733 5.890 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.929 1.460 7.053 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.768 2.649 6.077 1.00 0.00 H new ATOM 47 N TYR A 4 -2.576 0.347 4.657 1.00 0.00 N ATOM 48 CA TYR A 4 -2.460 -0.545 3.467 1.00 0.00 C ATOM 49 C TYR A 4 -2.841 0.229 2.208 1.00 0.00 C ATOM 50 O TYR A 4 -3.811 0.961 2.190 1.00 0.00 O ATOM 51 CB TYR A 4 -3.424 -1.725 3.617 1.00 0.00 C ATOM 52 CG TYR A 4 -2.894 -2.711 4.629 1.00 0.00 C ATOM 53 CD1 TYR A 4 -1.534 -3.044 4.645 1.00 0.00 C ATOM 54 CD2 TYR A 4 -3.770 -3.300 5.546 1.00 0.00 C ATOM 55 CE1 TYR A 4 -1.052 -3.967 5.581 1.00 0.00 C ATOM 56 CE2 TYR A 4 -3.289 -4.222 6.483 1.00 0.00 C ATOM 57 CZ TYR A 4 -1.929 -4.555 6.501 1.00 0.00 C ATOM 58 OH TYR A 4 -1.454 -5.464 7.423 1.00 0.00 O ATOM 0 H TYR A 4 -3.423 0.218 5.211 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.434 -0.904 3.391 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -4.404 -1.365 3.929 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.558 -2.218 2.654 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.858 -2.589 3.936 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.819 -3.043 5.531 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.003 -4.226 5.594 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.966 -4.676 7.191 1.00 0.00 H new ATOM 0 HH TYR A 4 -2.193 -5.775 7.986 1.00 0.00 H new ATOM 68 N LEU A 5 -2.106 0.061 1.144 1.00 0.00 N ATOM 69 CA LEU A 5 -2.460 0.774 -0.110 1.00 0.00 C ATOM 70 C LEU A 5 -3.687 0.100 -0.711 1.00 0.00 C ATOM 71 O LEU A 5 -4.034 -1.006 -0.347 1.00 0.00 O ATOM 72 CB LEU A 5 -1.301 0.696 -1.105 1.00 0.00 C ATOM 73 CG LEU A 5 0.012 1.067 -0.412 1.00 0.00 C ATOM 74 CD1 LEU A 5 1.081 1.353 -1.470 1.00 0.00 C ATOM 75 CD2 LEU A 5 -0.194 2.314 0.454 1.00 0.00 C ATOM 0 H LEU A 5 -1.281 -0.536 1.090 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.665 1.822 0.106 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.232 -0.311 -1.517 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.483 1.371 -1.941 1.00 0.00 H new ATOM 0 HG LEU A 5 0.333 0.239 0.220 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.017 1.618 -0.979 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.232 0.465 -2.084 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.756 2.180 -2.101 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.743 2.575 0.946 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.517 3.144 -0.174 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.955 2.112 1.208 1.00 0.00 H new ATOM 87 N VAL A 6 -4.354 0.746 -1.617 1.00 0.00 N ATOM 88 CA VAL A 6 -5.560 0.122 -2.213 1.00 0.00 C ATOM 89 C VAL A 6 -5.685 0.537 -3.684 1.00 0.00 C ATOM 90 O VAL A 6 -5.428 1.667 -4.048 1.00 0.00 O ATOM 91 CB VAL A 6 -6.791 0.580 -1.422 1.00 0.00 C ATOM 92 CG1 VAL A 6 -6.599 2.032 -0.980 1.00 0.00 C ATOM 93 CG2 VAL A 6 -8.053 0.472 -2.288 1.00 0.00 C ATOM 0 H VAL A 6 -4.119 1.674 -1.970 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.482 -0.964 -2.168 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.908 -0.061 -0.548 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.473 2.360 -0.417 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.713 2.106 -0.350 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.474 2.666 -1.858 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.918 0.801 -1.713 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.944 1.102 -3.171 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.195 -0.564 -2.597 1.00 0.00 H new ATOM 103 N LYS A 7 -6.084 -0.375 -4.523 1.00 0.00 N ATOM 104 CA LYS A 7 -6.236 -0.051 -5.968 1.00 0.00 C ATOM 105 C LYS A 7 -7.615 0.561 -6.212 1.00 0.00 C ATOM 106 O LYS A 7 -8.524 0.402 -5.421 1.00 0.00 O ATOM 107 CB LYS A 7 -6.097 -1.333 -6.795 1.00 0.00 C ATOM 108 CG LYS A 7 -7.117 -2.372 -6.312 1.00 0.00 C ATOM 109 CD LYS A 7 -6.438 -3.739 -6.206 1.00 0.00 C ATOM 110 CE LYS A 7 -7.449 -4.842 -6.528 1.00 0.00 C ATOM 111 NZ LYS A 7 -6.937 -6.149 -6.026 1.00 0.00 N ATOM 0 H LYS A 7 -6.313 -1.336 -4.269 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.464 0.660 -6.263 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.257 -1.115 -7.851 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.086 -1.730 -6.701 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.521 -2.078 -5.343 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.957 -2.423 -7.005 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.595 -3.792 -6.895 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.038 -3.881 -5.202 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.410 -4.615 -6.067 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.616 -4.894 -7.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.624 -6.898 -6.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.030 -6.366 -6.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.799 -6.096 -4.997 1.00 0.00 H new ATOM 125 N LYS A 8 -7.779 1.261 -7.300 1.00 0.00 N ATOM 126 CA LYS A 8 -9.098 1.887 -7.595 1.00 0.00 C ATOM 127 C LYS A 8 -10.012 0.867 -8.282 1.00 0.00 C ATOM 128 O LYS A 8 -11.136 1.164 -8.635 1.00 0.00 O ATOM 129 CB LYS A 8 -8.890 3.092 -8.515 1.00 0.00 C ATOM 130 CG LYS A 8 -10.233 3.772 -8.779 1.00 0.00 C ATOM 131 CD LYS A 8 -10.702 3.445 -10.199 1.00 0.00 C ATOM 132 CE LYS A 8 -12.231 3.382 -10.231 1.00 0.00 C ATOM 133 NZ LYS A 8 -12.777 4.732 -10.546 1.00 0.00 N ATOM 0 H LYS A 8 -7.055 1.427 -7.999 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.562 2.213 -6.664 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.197 3.798 -8.056 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.442 2.771 -9.456 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.973 3.433 -8.054 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.137 4.851 -8.656 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.344 4.204 -10.895 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.282 2.493 -10.522 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.560 2.661 -10.979 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.612 3.039 -9.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.816 4.690 -10.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.473 5.408 -9.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.424 5.042 -11.474 1.00 0.00 H new ATOM 147 N SER A 9 -9.540 -0.336 -8.474 1.00 0.00 N ATOM 148 CA SER A 9 -10.386 -1.371 -9.134 1.00 0.00 C ATOM 149 C SER A 9 -11.625 -1.638 -8.275 1.00 0.00 C ATOM 150 O SER A 9 -12.727 -1.268 -8.627 1.00 0.00 O ATOM 151 CB SER A 9 -9.578 -2.664 -9.297 1.00 0.00 C ATOM 152 OG SER A 9 -10.354 -3.771 -8.851 1.00 0.00 O ATOM 0 H SER A 9 -8.607 -0.646 -8.203 1.00 0.00 H new ATOM 0 HA SER A 9 -10.698 -1.017 -10.116 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.298 -2.801 -10.341 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.653 -2.601 -8.724 1.00 0.00 H new ATOM 0 HG SER A 9 -9.837 -4.597 -8.957 1.00 0.00 H new ATOM 158 N ASP A 10 -11.454 -2.277 -7.150 1.00 0.00 N ATOM 159 CA ASP A 10 -12.625 -2.563 -6.274 1.00 0.00 C ATOM 160 C ASP A 10 -12.433 -1.888 -4.911 1.00 0.00 C ATOM 161 O ASP A 10 -13.256 -2.016 -4.025 1.00 0.00 O ATOM 162 CB ASP A 10 -12.763 -4.076 -6.082 1.00 0.00 C ATOM 163 CG ASP A 10 -11.375 -4.717 -6.015 1.00 0.00 C ATOM 164 OD1 ASP A 10 -10.547 -4.218 -5.270 1.00 0.00 O ATOM 165 OD2 ASP A 10 -11.162 -5.696 -6.711 1.00 0.00 O ATOM 0 H ASP A 10 -10.556 -2.613 -6.800 1.00 0.00 H new ATOM 0 HA ASP A 10 -13.528 -2.172 -6.743 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.316 -4.287 -5.167 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.333 -4.506 -6.905 1.00 0.00 H new ATOM 170 N GLY A 11 -11.357 -1.171 -4.736 1.00 0.00 N ATOM 171 CA GLY A 11 -11.120 -0.490 -3.428 1.00 0.00 C ATOM 172 C GLY A 11 -10.645 -1.514 -2.397 1.00 0.00 C ATOM 173 O GLY A 11 -10.866 -1.362 -1.210 1.00 0.00 O ATOM 0 H GLY A 11 -10.632 -1.026 -5.439 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.374 0.296 -3.545 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.037 -0.011 -3.084 1.00 0.00 H new ATOM 177 N CYS A 12 -9.993 -2.557 -2.836 1.00 0.00 N ATOM 178 CA CYS A 12 -9.506 -3.584 -1.876 1.00 0.00 C ATOM 179 C CYS A 12 -8.104 -3.206 -1.398 1.00 0.00 C ATOM 180 O CYS A 12 -7.623 -2.121 -1.657 1.00 0.00 O ATOM 181 CB CYS A 12 -9.476 -4.952 -2.562 1.00 0.00 C ATOM 182 SG CYS A 12 -11.161 -5.612 -2.647 1.00 0.00 S ATOM 0 H CYS A 12 -9.778 -2.740 -3.816 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.176 -3.632 -1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.057 -4.861 -3.564 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -8.832 -5.636 -2.009 1.00 0.00 H new ATOM 187 N LYS A 13 -7.442 -4.088 -0.699 1.00 0.00 N ATOM 188 CA LYS A 13 -6.069 -3.763 -0.204 1.00 0.00 C ATOM 189 C LYS A 13 -5.049 -4.202 -1.248 1.00 0.00 C ATOM 190 O LYS A 13 -5.398 -4.749 -2.275 1.00 0.00 O ATOM 191 CB LYS A 13 -5.777 -4.487 1.132 1.00 0.00 C ATOM 192 CG LYS A 13 -7.033 -5.193 1.663 1.00 0.00 C ATOM 193 CD LYS A 13 -7.070 -6.630 1.140 1.00 0.00 C ATOM 194 CE LYS A 13 -8.281 -7.358 1.726 1.00 0.00 C ATOM 195 NZ LYS A 13 -7.943 -7.868 3.086 1.00 0.00 N ATOM 0 H LYS A 13 -7.788 -5.015 -0.449 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.002 -2.688 -0.035 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.980 -5.216 0.988 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.421 -3.767 1.869 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.031 -5.191 2.753 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.927 -4.656 1.345 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.125 -6.630 0.051 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.152 -7.151 1.413 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.134 -6.682 1.781 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.571 -8.185 1.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.766 -8.363 3.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.141 -8.527 3.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.686 -7.070 3.702 1.00 0.00 H new ATOM 209 N TYR A 14 -3.788 -3.965 -1.002 1.00 0.00 N ATOM 210 CA TYR A 14 -2.766 -4.363 -1.975 1.00 0.00 C ATOM 211 C TYR A 14 -2.290 -5.784 -1.635 1.00 0.00 C ATOM 212 O TYR A 14 -2.456 -6.250 -0.525 1.00 0.00 O ATOM 213 CB TYR A 14 -1.610 -3.375 -1.877 1.00 0.00 C ATOM 214 CG TYR A 14 -1.133 -2.957 -3.264 1.00 0.00 C ATOM 215 CD1 TYR A 14 -1.482 -3.704 -4.402 1.00 0.00 C ATOM 216 CD2 TYR A 14 -0.343 -1.808 -3.405 1.00 0.00 C ATOM 217 CE1 TYR A 14 -1.040 -3.301 -5.668 1.00 0.00 C ATOM 218 CE2 TYR A 14 0.098 -1.409 -4.672 1.00 0.00 C ATOM 219 CZ TYR A 14 -0.252 -2.154 -5.802 1.00 0.00 C ATOM 220 OH TYR A 14 0.182 -1.759 -7.051 1.00 0.00 O ATOM 0 H TYR A 14 -3.434 -3.510 -0.161 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.163 -4.358 -2.990 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.925 -2.495 -1.316 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.786 -3.827 -1.325 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.092 -4.590 -4.300 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.074 -1.229 -2.534 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.308 -3.877 -6.542 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.709 -0.525 -4.777 1.00 0.00 H new ATOM 0 HH TYR A 14 0.718 -0.942 -6.968 1.00 0.00 H new ATOM 230 N ASP A 15 -1.725 -6.488 -2.579 1.00 0.00 N ATOM 231 CA ASP A 15 -1.275 -7.878 -2.295 1.00 0.00 C ATOM 232 C ASP A 15 0.241 -7.922 -2.057 1.00 0.00 C ATOM 233 O ASP A 15 0.965 -6.990 -2.347 1.00 0.00 O ATOM 234 CB ASP A 15 -1.660 -8.782 -3.490 1.00 0.00 C ATOM 235 CG ASP A 15 -0.621 -9.895 -3.700 1.00 0.00 C ATOM 236 OD1 ASP A 15 0.324 -9.664 -4.435 1.00 0.00 O ATOM 237 OD2 ASP A 15 -0.791 -10.955 -3.120 1.00 0.00 O ATOM 0 H ASP A 15 -1.557 -6.161 -3.530 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.764 -8.238 -1.390 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.641 -9.224 -3.314 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.740 -8.179 -4.395 1.00 0.00 H new ATOM 242 N CYS A 16 0.706 -9.025 -1.541 1.00 0.00 N ATOM 243 CA CYS A 16 2.155 -9.206 -1.275 1.00 0.00 C ATOM 244 C CYS A 16 2.389 -10.665 -0.856 1.00 0.00 C ATOM 245 O CYS A 16 1.925 -11.109 0.174 1.00 0.00 O ATOM 246 CB CYS A 16 2.599 -8.242 -0.170 1.00 0.00 C ATOM 247 SG CYS A 16 1.839 -8.698 1.409 1.00 0.00 S ATOM 0 H CYS A 16 0.127 -9.825 -1.288 1.00 0.00 H new ATOM 0 HA CYS A 16 2.740 -8.988 -2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.685 -8.261 -0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.319 -7.222 -0.434 1.00 0.00 H new ATOM 252 N PHE A 17 3.077 -11.423 -1.666 1.00 0.00 N ATOM 253 CA PHE A 17 3.306 -12.859 -1.326 1.00 0.00 C ATOM 254 C PHE A 17 4.428 -12.988 -0.294 1.00 0.00 C ATOM 255 O PHE A 17 4.190 -13.286 0.858 1.00 0.00 O ATOM 256 CB PHE A 17 3.689 -13.631 -2.590 1.00 0.00 C ATOM 257 CG PHE A 17 3.964 -15.076 -2.236 1.00 0.00 C ATOM 258 CD1 PHE A 17 3.000 -15.825 -1.547 1.00 0.00 C ATOM 259 CD2 PHE A 17 5.182 -15.668 -2.597 1.00 0.00 C ATOM 260 CE1 PHE A 17 3.255 -17.163 -1.219 1.00 0.00 C ATOM 261 CE2 PHE A 17 5.435 -17.006 -2.268 1.00 0.00 C ATOM 262 CZ PHE A 17 4.471 -17.754 -1.580 1.00 0.00 C ATOM 0 H PHE A 17 3.490 -11.113 -2.546 1.00 0.00 H new ATOM 0 HA PHE A 17 2.388 -13.271 -0.907 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.884 -13.572 -3.323 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.571 -13.184 -3.049 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.061 -15.371 -1.269 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.925 -15.093 -3.129 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.512 -17.739 -0.687 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.374 -17.461 -2.545 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.666 -18.786 -1.328 1.00 0.00 H new ATOM 272 N TRP A 18 5.649 -12.780 -0.698 1.00 0.00 N ATOM 273 CA TRP A 18 6.777 -12.907 0.258 1.00 0.00 C ATOM 274 C TRP A 18 6.531 -12.011 1.471 1.00 0.00 C ATOM 275 O TRP A 18 6.146 -10.865 1.345 1.00 0.00 O ATOM 276 CB TRP A 18 8.072 -12.502 -0.440 1.00 0.00 C ATOM 277 CG TRP A 18 9.248 -12.989 0.337 1.00 0.00 C ATOM 278 CD1 TRP A 18 10.366 -12.269 0.556 1.00 0.00 C ATOM 279 CD2 TRP A 18 9.454 -14.282 0.990 1.00 0.00 C ATOM 280 NE1 TRP A 18 11.249 -13.025 1.307 1.00 0.00 N ATOM 281 CE2 TRP A 18 10.730 -14.274 1.600 1.00 0.00 C ATOM 282 CE3 TRP A 18 8.668 -15.451 1.117 1.00 0.00 C ATOM 283 CZ2 TRP A 18 11.212 -15.374 2.308 1.00 0.00 C ATOM 284 CZ3 TRP A 18 9.154 -16.560 1.829 1.00 0.00 C ATOM 285 CH2 TRP A 18 10.423 -16.520 2.423 1.00 0.00 C ATOM 0 H TRP A 18 5.913 -12.527 -1.650 1.00 0.00 H new ATOM 0 HA TRP A 18 6.857 -13.940 0.597 1.00 0.00 H new ATOM 0 HB2 TRP A 18 8.096 -12.916 -1.448 1.00 0.00 H new ATOM 0 HB3 TRP A 18 8.116 -11.418 -0.540 1.00 0.00 H new ATOM 0 HD1 TRP A 18 10.544 -11.264 0.202 1.00 0.00 H new ATOM 0 HE1 TRP A 18 12.169 -12.702 1.607 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.688 -15.491 0.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 12.190 -15.340 2.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.547 -17.448 1.919 1.00 0.00 H new ATOM 0 HH2 TRP A 18 10.790 -17.376 2.970 1.00 0.00 H new ATOM 296 N LEU A 19 6.742 -12.533 2.652 1.00 0.00 N ATOM 297 CA LEU A 19 6.512 -11.723 3.879 1.00 0.00 C ATOM 298 C LEU A 19 7.855 -11.367 4.522 1.00 0.00 C ATOM 299 O LEU A 19 8.751 -12.183 4.599 1.00 0.00 O ATOM 300 CB LEU A 19 5.679 -12.532 4.890 1.00 0.00 C ATOM 301 CG LEU A 19 4.708 -13.477 4.164 1.00 0.00 C ATOM 302 CD1 LEU A 19 4.982 -14.917 4.599 1.00 0.00 C ATOM 303 CD2 LEU A 19 3.272 -13.109 4.531 1.00 0.00 C ATOM 0 H LEU A 19 7.064 -13.487 2.817 1.00 0.00 H new ATOM 0 HA LEU A 19 5.979 -10.813 3.605 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.342 -13.109 5.535 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.120 -11.853 5.534 1.00 0.00 H new ATOM 0 HG LEU A 19 4.848 -13.384 3.087 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.295 -15.589 4.086 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.008 -15.185 4.346 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.839 -15.005 5.676 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.582 -13.778 4.017 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.136 -13.205 5.608 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.072 -12.081 4.230 1.00 0.00 H new ATOM 315 N GLY A 20 7.999 -10.158 4.997 1.00 0.00 N ATOM 316 CA GLY A 20 9.282 -9.765 5.647 1.00 0.00 C ATOM 317 C GLY A 20 10.022 -8.744 4.781 1.00 0.00 C ATOM 318 O GLY A 20 9.467 -8.163 3.869 1.00 0.00 O ATOM 0 H GLY A 20 7.287 -9.429 4.963 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.084 -9.342 6.632 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.906 -10.646 5.798 1.00 0.00 H new ATOM 322 N LYS A 21 11.277 -8.522 5.068 1.00 0.00 N ATOM 323 CA LYS A 21 12.069 -7.539 4.277 1.00 0.00 C ATOM 324 C LYS A 21 11.777 -7.720 2.787 1.00 0.00 C ATOM 325 O LYS A 21 12.281 -8.622 2.152 1.00 0.00 O ATOM 326 CB LYS A 21 13.559 -7.767 4.535 1.00 0.00 C ATOM 327 CG LYS A 21 14.148 -6.550 5.247 1.00 0.00 C ATOM 328 CD LYS A 21 14.704 -5.572 4.211 1.00 0.00 C ATOM 329 CE LYS A 21 16.069 -5.056 4.676 1.00 0.00 C ATOM 330 NZ LYS A 21 17.148 -5.748 3.916 1.00 0.00 N ATOM 0 H LYS A 21 11.789 -8.982 5.820 1.00 0.00 H new ATOM 0 HA LYS A 21 11.794 -6.528 4.577 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.701 -8.660 5.143 1.00 0.00 H new ATOM 0 HB3 LYS A 21 14.080 -7.937 3.593 1.00 0.00 H new ATOM 0 HG2 LYS A 21 13.382 -6.062 5.849 1.00 0.00 H new ATOM 0 HG3 LYS A 21 14.939 -6.862 5.929 1.00 0.00 H new ATOM 0 HD2 LYS A 21 14.800 -6.066 3.244 1.00 0.00 H new ATOM 0 HD3 LYS A 21 14.015 -4.738 4.076 1.00 0.00 H new ATOM 0 HE2 LYS A 21 16.134 -3.979 4.522 1.00 0.00 H new ATOM 0 HE3 LYS A 21 16.192 -5.233 5.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 18.075 -5.397 4.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 17.089 -6.773 4.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 17.034 -5.558 2.900 1.00 0.00 H new ATOM 344 N ASN A 22 10.971 -6.863 2.227 1.00 0.00 N ATOM 345 CA ASN A 22 10.650 -6.981 0.777 1.00 0.00 C ATOM 346 C ASN A 22 10.741 -5.599 0.129 1.00 0.00 C ATOM 347 O ASN A 22 10.159 -4.643 0.602 1.00 0.00 O ATOM 348 CB ASN A 22 9.234 -7.534 0.611 1.00 0.00 C ATOM 349 CG ASN A 22 9.071 -8.099 -0.802 1.00 0.00 C ATOM 350 OD1 ASN A 22 10.044 -8.356 -1.483 1.00 0.00 O ATOM 351 ND2 ASN A 22 7.872 -8.304 -1.273 1.00 0.00 N ATOM 0 H ASN A 22 10.520 -6.086 2.710 1.00 0.00 H new ATOM 0 HA ASN A 22 11.358 -7.657 0.297 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.047 -8.313 1.350 1.00 0.00 H new ATOM 0 HB3 ASN A 22 8.501 -6.746 0.786 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.751 -8.680 -2.213 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.056 -8.088 -0.701 1.00 0.00 H new ATOM 358 N GLU A 23 11.474 -5.484 -0.945 1.00 0.00 N ATOM 359 CA GLU A 23 11.610 -4.159 -1.618 1.00 0.00 C ATOM 360 C GLU A 23 10.465 -3.965 -2.621 1.00 0.00 C ATOM 361 O GLU A 23 10.580 -3.204 -3.563 1.00 0.00 O ATOM 362 CB GLU A 23 12.949 -4.101 -2.359 1.00 0.00 C ATOM 363 CG GLU A 23 13.769 -2.912 -1.848 1.00 0.00 C ATOM 364 CD GLU A 23 15.057 -3.418 -1.199 1.00 0.00 C ATOM 365 OE1 GLU A 23 15.137 -4.606 -0.931 1.00 0.00 O ATOM 366 OE2 GLU A 23 15.944 -2.607 -0.978 1.00 0.00 O ATOM 0 H GLU A 23 11.984 -6.249 -1.386 1.00 0.00 H new ATOM 0 HA GLU A 23 11.570 -3.369 -0.868 1.00 0.00 H new ATOM 0 HB2 GLU A 23 13.501 -5.029 -2.206 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.779 -4.004 -3.431 1.00 0.00 H new ATOM 0 HG2 GLU A 23 14.005 -2.239 -2.672 1.00 0.00 H new ATOM 0 HG3 GLU A 23 13.187 -2.339 -1.126 1.00 0.00 H new ATOM 373 N HIS A 24 9.362 -4.640 -2.429 1.00 0.00 N ATOM 374 CA HIS A 24 8.221 -4.479 -3.379 1.00 0.00 C ATOM 375 C HIS A 24 7.318 -3.342 -2.901 1.00 0.00 C ATOM 376 O HIS A 24 7.138 -2.352 -3.584 1.00 0.00 O ATOM 377 CB HIS A 24 7.414 -5.775 -3.447 1.00 0.00 C ATOM 378 CG HIS A 24 6.617 -5.802 -4.726 1.00 0.00 C ATOM 379 ND1 HIS A 24 5.393 -6.446 -4.824 1.00 0.00 N ATOM 380 CD2 HIS A 24 6.855 -5.263 -5.967 1.00 0.00 C ATOM 381 CE1 HIS A 24 4.945 -6.278 -6.083 1.00 0.00 C ATOM 382 NE2 HIS A 24 5.800 -5.564 -6.821 1.00 0.00 N ATOM 0 H HIS A 24 9.202 -5.292 -1.661 1.00 0.00 H new ATOM 0 HA HIS A 24 8.610 -4.247 -4.370 1.00 0.00 H new ATOM 0 HB2 HIS A 24 8.082 -6.635 -3.404 1.00 0.00 H new ATOM 0 HB3 HIS A 24 6.747 -5.846 -2.588 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.730 -4.691 -6.238 1.00 0.00 H new ATOM 0 HE1 HIS A 24 4.009 -6.672 -6.451 1.00 0.00 H new ATOM 0 HE2 HIS A 24 5.700 -5.297 -7.800 1.00 0.00 H new ATOM 390 N CYS A 25 6.755 -3.463 -1.726 1.00 0.00 N ATOM 391 CA CYS A 25 5.878 -2.368 -1.219 1.00 0.00 C ATOM 392 C CYS A 25 6.762 -1.165 -0.887 1.00 0.00 C ATOM 393 O CYS A 25 6.296 -0.052 -0.751 1.00 0.00 O ATOM 394 CB CYS A 25 5.121 -2.810 0.051 1.00 0.00 C ATOM 395 SG CYS A 25 4.818 -4.602 0.035 1.00 0.00 S ATOM 0 H CYS A 25 6.863 -4.263 -1.103 1.00 0.00 H new ATOM 0 HA CYS A 25 5.142 -2.113 -1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.699 -2.543 0.935 1.00 0.00 H new ATOM 0 HB3 CYS A 25 4.172 -2.277 0.118 1.00 0.00 H new ATOM 400 N ASN A 26 8.046 -1.388 -0.760 1.00 0.00 N ATOM 401 CA ASN A 26 8.976 -0.271 -0.441 1.00 0.00 C ATOM 402 C ASN A 26 9.145 0.612 -1.678 1.00 0.00 C ATOM 403 O ASN A 26 8.869 1.791 -1.650 1.00 0.00 O ATOM 404 CB ASN A 26 10.339 -0.848 -0.033 1.00 0.00 C ATOM 405 CG ASN A 26 11.410 0.248 -0.093 1.00 0.00 C ATOM 406 OD1 ASN A 26 11.419 1.152 0.718 1.00 0.00 O ATOM 407 ND2 ASN A 26 12.321 0.202 -1.028 1.00 0.00 N ATOM 0 H ASN A 26 8.488 -2.301 -0.865 1.00 0.00 H new ATOM 0 HA ASN A 26 8.572 0.323 0.379 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.283 -1.258 0.975 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.609 -1.669 -0.697 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.039 0.925 -1.076 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.314 -0.557 -1.710 1.00 0.00 H new ATOM 414 N THR A 27 9.608 0.048 -2.756 1.00 0.00 N ATOM 415 CA THR A 27 9.810 0.849 -3.994 1.00 0.00 C ATOM 416 C THR A 27 8.470 1.416 -4.477 1.00 0.00 C ATOM 417 O THR A 27 8.352 2.590 -4.763 1.00 0.00 O ATOM 418 CB THR A 27 10.408 -0.044 -5.079 1.00 0.00 C ATOM 419 OG1 THR A 27 11.440 -0.841 -4.514 1.00 0.00 O ATOM 420 CG2 THR A 27 10.984 0.827 -6.195 1.00 0.00 C ATOM 0 H THR A 27 9.857 -0.938 -2.834 1.00 0.00 H new ATOM 0 HA THR A 27 10.488 1.675 -3.781 1.00 0.00 H new ATOM 0 HB THR A 27 9.633 -0.691 -5.491 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.096 -1.741 -4.333 1.00 0.00 H new ATOM 0 HG21 THR A 27 11.411 0.190 -6.970 1.00 0.00 H new ATOM 0 HG22 THR A 27 10.191 1.439 -6.625 1.00 0.00 H new ATOM 0 HG23 THR A 27 11.761 1.474 -5.788 1.00 0.00 H new ATOM 428 N GLU A 28 7.465 0.591 -4.582 1.00 0.00 N ATOM 429 CA GLU A 28 6.141 1.087 -5.056 1.00 0.00 C ATOM 430 C GLU A 28 5.689 2.275 -4.198 1.00 0.00 C ATOM 431 O GLU A 28 4.869 3.072 -4.611 1.00 0.00 O ATOM 432 CB GLU A 28 5.110 -0.039 -4.953 1.00 0.00 C ATOM 433 CG GLU A 28 4.560 -0.354 -6.345 1.00 0.00 C ATOM 434 CD GLU A 28 5.539 -1.266 -7.089 1.00 0.00 C ATOM 435 OE1 GLU A 28 6.646 -1.434 -6.605 1.00 0.00 O ATOM 436 OE2 GLU A 28 5.165 -1.779 -8.131 1.00 0.00 O ATOM 0 H GLU A 28 7.503 -0.404 -4.361 1.00 0.00 H new ATOM 0 HA GLU A 28 6.230 1.410 -6.093 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.569 -0.929 -4.521 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.299 0.256 -4.288 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.587 -0.839 -6.262 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.409 0.569 -6.905 1.00 0.00 H new ATOM 443 N CYS A 29 6.209 2.401 -3.007 1.00 0.00 N ATOM 444 CA CYS A 29 5.796 3.539 -2.134 1.00 0.00 C ATOM 445 C CYS A 29 6.737 4.728 -2.354 1.00 0.00 C ATOM 446 O CYS A 29 6.326 5.868 -2.322 1.00 0.00 O ATOM 447 CB CYS A 29 5.859 3.107 -0.666 1.00 0.00 C ATOM 448 SG CYS A 29 4.272 3.454 0.140 1.00 0.00 S ATOM 0 H CYS A 29 6.899 1.769 -2.601 1.00 0.00 H new ATOM 0 HA CYS A 29 4.777 3.833 -2.386 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.087 2.043 -0.599 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.662 3.638 -0.154 1.00 0.00 H new ATOM 453 N LYS A 30 7.995 4.472 -2.576 1.00 0.00 N ATOM 454 CA LYS A 30 8.959 5.589 -2.790 1.00 0.00 C ATOM 455 C LYS A 30 9.010 5.944 -4.276 1.00 0.00 C ATOM 456 O LYS A 30 9.942 6.568 -4.742 1.00 0.00 O ATOM 457 CB LYS A 30 10.349 5.159 -2.320 1.00 0.00 C ATOM 458 CG LYS A 30 10.845 6.121 -1.238 1.00 0.00 C ATOM 459 CD LYS A 30 11.692 7.220 -1.881 1.00 0.00 C ATOM 460 CE LYS A 30 13.118 6.709 -2.085 1.00 0.00 C ATOM 461 NZ LYS A 30 14.089 7.758 -1.658 1.00 0.00 N ATOM 0 H LYS A 30 8.399 3.536 -2.619 1.00 0.00 H new ATOM 0 HA LYS A 30 8.636 6.461 -2.221 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.313 4.142 -1.928 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.043 5.153 -3.161 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.998 6.561 -0.712 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.434 5.580 -0.498 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.260 7.515 -2.837 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.699 8.107 -1.247 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.275 5.797 -1.509 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.278 6.455 -3.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 15.059 7.410 -1.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.944 8.617 -2.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.941 7.979 -0.653 1.00 0.00 H new ATOM 475 N ALA A 31 8.018 5.550 -5.022 1.00 0.00 N ATOM 476 CA ALA A 31 8.011 5.865 -6.478 1.00 0.00 C ATOM 477 C ALA A 31 7.444 7.271 -6.694 1.00 0.00 C ATOM 478 O ALA A 31 7.189 8.001 -5.756 1.00 0.00 O ATOM 479 CB ALA A 31 7.141 4.843 -7.212 1.00 0.00 C ATOM 0 H ALA A 31 7.211 5.023 -4.687 1.00 0.00 H new ATOM 0 HA ALA A 31 9.029 5.823 -6.866 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.133 5.070 -8.278 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.546 3.843 -7.057 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.123 4.887 -6.825 1.00 0.00 H new ATOM 485 N LYS A 32 7.251 7.660 -7.925 1.00 0.00 N ATOM 486 CA LYS A 32 6.705 9.021 -8.201 1.00 0.00 C ATOM 487 C LYS A 32 5.176 8.990 -8.129 1.00 0.00 C ATOM 488 O LYS A 32 4.520 10.005 -8.252 1.00 0.00 O ATOM 489 CB LYS A 32 7.139 9.467 -9.599 1.00 0.00 C ATOM 490 CG LYS A 32 6.744 8.399 -10.624 1.00 0.00 C ATOM 491 CD LYS A 32 5.620 8.933 -11.517 1.00 0.00 C ATOM 492 CE LYS A 32 4.714 7.776 -11.950 1.00 0.00 C ATOM 493 NZ LYS A 32 3.548 8.311 -12.712 1.00 0.00 N ATOM 0 H LYS A 32 7.447 7.095 -8.751 1.00 0.00 H new ATOM 0 HA LYS A 32 7.086 9.721 -7.457 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.670 10.418 -9.850 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.217 9.627 -9.623 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.607 8.128 -11.232 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.417 7.494 -10.113 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.039 9.682 -10.979 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.041 9.426 -12.393 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.274 7.074 -12.568 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.368 7.225 -11.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.934 7.524 -13.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.009 8.964 -12.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.887 8.818 -13.554 1.00 0.00 H new ATOM 507 N ASN A 33 4.605 7.833 -7.932 1.00 0.00 N ATOM 508 CA ASN A 33 3.119 7.733 -7.856 1.00 0.00 C ATOM 509 C ASN A 33 2.647 8.097 -6.445 1.00 0.00 C ATOM 510 O ASN A 33 1.583 8.651 -6.261 1.00 0.00 O ATOM 511 CB ASN A 33 2.689 6.300 -8.186 1.00 0.00 C ATOM 512 CG ASN A 33 3.061 5.373 -7.028 1.00 0.00 C ATOM 513 OD1 ASN A 33 4.098 4.739 -7.049 1.00 0.00 O ATOM 514 ND2 ASN A 33 2.253 5.264 -6.010 1.00 0.00 N ATOM 0 H ASN A 33 5.104 6.951 -7.820 1.00 0.00 H new ATOM 0 HA ASN A 33 2.673 8.423 -8.572 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.614 6.264 -8.363 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.175 5.966 -9.103 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.492 4.648 -5.233 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.382 5.795 -5.991 1.00 0.00 H new ATOM 521 N GLN A 34 3.428 7.787 -5.446 1.00 0.00 N ATOM 522 CA GLN A 34 3.018 8.114 -4.050 1.00 0.00 C ATOM 523 C GLN A 34 4.030 9.078 -3.431 1.00 0.00 C ATOM 524 O GLN A 34 3.695 10.178 -3.036 1.00 0.00 O ATOM 525 CB GLN A 34 2.968 6.831 -3.219 1.00 0.00 C ATOM 526 CG GLN A 34 1.532 6.576 -2.763 1.00 0.00 C ATOM 527 CD GLN A 34 1.403 6.907 -1.275 1.00 0.00 C ATOM 528 OE1 GLN A 34 0.810 7.903 -0.911 1.00 0.00 O ATOM 529 NE2 GLN A 34 1.936 6.109 -0.394 1.00 0.00 N ATOM 0 H GLN A 34 4.331 7.322 -5.536 1.00 0.00 H new ATOM 0 HA GLN A 34 2.033 8.580 -4.063 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.329 5.988 -3.809 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.625 6.919 -2.354 1.00 0.00 H new ATOM 0 HG2 GLN A 34 0.841 7.187 -3.344 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.263 5.535 -2.940 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.434 5.273 -0.699 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.855 6.321 0.601 1.00 0.00 H new ATOM 538 N GLY A 35 5.266 8.675 -3.342 1.00 0.00 N ATOM 539 CA GLY A 35 6.300 9.567 -2.748 1.00 0.00 C ATOM 540 C GLY A 35 6.518 9.194 -1.281 1.00 0.00 C ATOM 541 O GLY A 35 7.174 9.900 -0.542 1.00 0.00 O ATOM 0 H GLY A 35 5.605 7.766 -3.655 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.235 9.474 -3.300 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.985 10.608 -2.826 1.00 0.00 H new ATOM 545 N GLY A 36 5.969 8.091 -0.853 1.00 0.00 N ATOM 546 CA GLY A 36 6.143 7.671 0.569 1.00 0.00 C ATOM 547 C GLY A 36 7.631 7.471 0.868 1.00 0.00 C ATOM 548 O GLY A 36 8.462 8.276 0.498 1.00 0.00 O ATOM 0 H GLY A 36 5.407 7.461 -1.425 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.726 8.426 1.235 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.597 6.746 0.755 1.00 0.00 H new ATOM 552 N SER A 37 7.978 6.409 1.544 1.00 0.00 N ATOM 553 CA SER A 37 9.413 6.180 1.869 1.00 0.00 C ATOM 554 C SER A 37 9.752 4.688 1.751 1.00 0.00 C ATOM 555 O SER A 37 10.544 4.290 0.920 1.00 0.00 O ATOM 556 CB SER A 37 9.684 6.660 3.294 1.00 0.00 C ATOM 557 OG SER A 37 8.782 6.019 4.189 1.00 0.00 O ATOM 0 H SER A 37 7.334 5.695 1.883 1.00 0.00 H new ATOM 0 HA SER A 37 10.035 6.735 1.167 1.00 0.00 H new ATOM 0 HB2 SER A 37 10.713 6.436 3.575 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.565 7.742 3.354 1.00 0.00 H new ATOM 0 HG SER A 37 9.250 5.305 4.669 1.00 0.00 H new ATOM 563 N TYR A 38 9.166 3.861 2.574 1.00 0.00 N ATOM 564 CA TYR A 38 9.469 2.403 2.499 1.00 0.00 C ATOM 565 C TYR A 38 8.253 1.605 2.983 1.00 0.00 C ATOM 566 O TYR A 38 7.229 2.162 3.321 1.00 0.00 O ATOM 567 CB TYR A 38 10.680 2.076 3.390 1.00 0.00 C ATOM 568 CG TYR A 38 11.576 3.292 3.519 1.00 0.00 C ATOM 569 CD1 TYR A 38 12.509 3.586 2.517 1.00 0.00 C ATOM 570 CD2 TYR A 38 11.478 4.119 4.647 1.00 0.00 C ATOM 571 CE1 TYR A 38 13.340 4.707 2.641 1.00 0.00 C ATOM 572 CE2 TYR A 38 12.310 5.238 4.771 1.00 0.00 C ATOM 573 CZ TYR A 38 13.240 5.532 3.767 1.00 0.00 C ATOM 574 OH TYR A 38 14.060 6.636 3.890 1.00 0.00 O ATOM 0 H TYR A 38 8.493 4.130 3.292 1.00 0.00 H new ATOM 0 HA TYR A 38 9.698 2.136 1.467 1.00 0.00 H new ATOM 0 HB2 TYR A 38 10.341 1.759 4.376 1.00 0.00 H new ATOM 0 HB3 TYR A 38 11.241 1.245 2.963 1.00 0.00 H new ATOM 0 HD1 TYR A 38 12.588 2.949 1.649 1.00 0.00 H new ATOM 0 HD2 TYR A 38 10.760 3.892 5.421 1.00 0.00 H new ATOM 0 HE1 TYR A 38 14.058 4.935 1.867 1.00 0.00 H new ATOM 0 HE2 TYR A 38 12.234 5.874 5.641 1.00 0.00 H new ATOM 0 HH TYR A 38 13.860 7.100 4.730 1.00 0.00 H new ATOM 584 N GLY A 39 8.359 0.301 3.017 1.00 0.00 N ATOM 585 CA GLY A 39 7.206 -0.529 3.478 1.00 0.00 C ATOM 586 C GLY A 39 7.526 -2.012 3.273 1.00 0.00 C ATOM 587 O GLY A 39 8.518 -2.363 2.665 1.00 0.00 O ATOM 0 H GLY A 39 9.191 -0.223 2.746 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.002 -0.333 4.531 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.307 -0.261 2.923 1.00 0.00 H new ATOM 591 N TYR A 40 6.693 -2.886 3.774 1.00 0.00 N ATOM 592 CA TYR A 40 6.954 -4.344 3.603 1.00 0.00 C ATOM 593 C TYR A 40 5.633 -5.086 3.417 1.00 0.00 C ATOM 594 O TYR A 40 4.599 -4.492 3.191 1.00 0.00 O ATOM 595 CB TYR A 40 7.672 -4.885 4.845 1.00 0.00 C ATOM 596 CG TYR A 40 6.955 -4.424 6.094 1.00 0.00 C ATOM 597 CD1 TYR A 40 5.643 -4.848 6.354 1.00 0.00 C ATOM 598 CD2 TYR A 40 7.605 -3.574 6.996 1.00 0.00 C ATOM 599 CE1 TYR A 40 4.987 -4.421 7.514 1.00 0.00 C ATOM 600 CE2 TYR A 40 6.947 -3.148 8.155 1.00 0.00 C ATOM 601 CZ TYR A 40 5.638 -3.572 8.416 1.00 0.00 C ATOM 602 OH TYR A 40 4.991 -3.153 9.560 1.00 0.00 O ATOM 0 H TYR A 40 5.846 -2.653 4.293 1.00 0.00 H new ATOM 0 HA TYR A 40 7.580 -4.496 2.724 1.00 0.00 H new ATOM 0 HB2 TYR A 40 7.702 -5.974 4.813 1.00 0.00 H new ATOM 0 HB3 TYR A 40 8.705 -4.538 4.859 1.00 0.00 H new ATOM 0 HD1 TYR A 40 5.140 -5.504 5.659 1.00 0.00 H new ATOM 0 HD2 TYR A 40 8.615 -3.247 6.797 1.00 0.00 H new ATOM 0 HE1 TYR A 40 3.977 -4.747 7.713 1.00 0.00 H new ATOM 0 HE2 TYR A 40 7.449 -2.491 8.850 1.00 0.00 H new ATOM 0 HH TYR A 40 4.342 -3.834 9.837 1.00 0.00 H new ATOM 612 N CYS A 41 5.664 -6.384 3.518 1.00 0.00 N ATOM 613 CA CYS A 41 4.415 -7.183 3.354 1.00 0.00 C ATOM 614 C CYS A 41 3.977 -7.705 4.730 1.00 0.00 C ATOM 615 O CYS A 41 4.779 -8.200 5.499 1.00 0.00 O ATOM 616 CB CYS A 41 4.693 -8.359 2.412 1.00 0.00 C ATOM 617 SG CYS A 41 3.329 -9.548 2.481 1.00 0.00 S ATOM 0 H CYS A 41 6.504 -6.931 3.708 1.00 0.00 H new ATOM 0 HA CYS A 41 3.623 -6.565 2.931 1.00 0.00 H new ATOM 0 HB2 CYS A 41 4.818 -7.996 1.392 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.626 -8.847 2.693 1.00 0.00 H new ATOM 622 N TYR A 42 2.717 -7.584 5.053 1.00 0.00 N ATOM 623 CA TYR A 42 2.238 -8.057 6.385 1.00 0.00 C ATOM 624 C TYR A 42 1.196 -9.161 6.208 1.00 0.00 C ATOM 625 O TYR A 42 0.008 -8.904 6.172 1.00 0.00 O ATOM 626 CB TYR A 42 1.614 -6.896 7.139 1.00 0.00 C ATOM 627 CG TYR A 42 2.186 -6.827 8.536 1.00 0.00 C ATOM 628 CD1 TYR A 42 2.603 -7.998 9.186 1.00 0.00 C ATOM 629 CD2 TYR A 42 2.293 -5.593 9.183 1.00 0.00 C ATOM 630 CE1 TYR A 42 3.127 -7.929 10.481 1.00 0.00 C ATOM 631 CE2 TYR A 42 2.818 -5.524 10.478 1.00 0.00 C ATOM 632 CZ TYR A 42 3.234 -6.692 11.127 1.00 0.00 C ATOM 633 OH TYR A 42 3.749 -6.621 12.406 1.00 0.00 O ATOM 0 H TYR A 42 1.999 -7.178 4.453 1.00 0.00 H new ATOM 0 HA TYR A 42 3.085 -8.451 6.947 1.00 0.00 H new ATOM 0 HB2 TYR A 42 1.806 -5.962 6.611 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.532 -7.020 7.185 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.520 -8.952 8.687 1.00 0.00 H new ATOM 0 HD2 TYR A 42 1.970 -4.692 8.683 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.449 -8.830 10.982 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.902 -4.570 10.977 1.00 0.00 H new ATOM 0 HH TYR A 42 3.754 -5.688 12.705 1.00 0.00 H new ATOM 643 N ALA A 43 1.647 -10.385 6.091 1.00 0.00 N ATOM 644 CA ALA A 43 0.721 -11.537 5.910 1.00 0.00 C ATOM 645 C ALA A 43 0.410 -11.679 4.440 1.00 0.00 C ATOM 646 O ALA A 43 0.726 -12.666 3.819 1.00 0.00 O ATOM 647 CB ALA A 43 -0.573 -11.306 6.700 1.00 0.00 C ATOM 0 H ALA A 43 2.636 -10.635 6.114 1.00 0.00 H new ATOM 0 HA ALA A 43 1.191 -12.448 6.280 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.242 -12.155 6.559 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.339 -11.200 7.759 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.060 -10.398 6.344 1.00 0.00 H new ATOM 653 N PHE A 44 -0.190 -10.684 3.889 1.00 0.00 N ATOM 654 CA PHE A 44 -0.540 -10.700 2.435 1.00 0.00 C ATOM 655 C PHE A 44 -1.026 -9.302 2.005 1.00 0.00 C ATOM 656 O PHE A 44 -1.753 -9.157 1.043 1.00 0.00 O ATOM 657 CB PHE A 44 -1.653 -11.735 2.178 1.00 0.00 C ATOM 658 CG PHE A 44 -1.050 -13.122 2.135 1.00 0.00 C ATOM 659 CD1 PHE A 44 -0.138 -13.461 1.128 1.00 0.00 C ATOM 660 CD2 PHE A 44 -1.388 -14.064 3.118 1.00 0.00 C ATOM 661 CE1 PHE A 44 0.433 -14.742 1.101 1.00 0.00 C ATOM 662 CE2 PHE A 44 -0.814 -15.342 3.091 1.00 0.00 C ATOM 663 CZ PHE A 44 0.095 -15.680 2.083 1.00 0.00 C ATOM 0 H PHE A 44 -0.465 -9.835 4.383 1.00 0.00 H new ATOM 0 HA PHE A 44 0.343 -10.971 1.856 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.406 -11.678 2.964 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.158 -11.517 1.237 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.126 -12.736 0.372 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.091 -13.804 3.896 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.134 -15.004 0.322 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -1.074 -16.066 3.849 1.00 0.00 H new ATOM 0 HZ PHE A 44 0.536 -16.666 2.063 1.00 0.00 H new ATOM 673 N ALA A 45 -0.621 -8.269 2.709 1.00 0.00 N ATOM 674 CA ALA A 45 -1.052 -6.886 2.333 1.00 0.00 C ATOM 675 C ALA A 45 0.140 -5.926 2.465 1.00 0.00 C ATOM 676 O ALA A 45 0.776 -5.853 3.497 1.00 0.00 O ATOM 677 CB ALA A 45 -2.180 -6.432 3.262 1.00 0.00 C ATOM 0 H ALA A 45 -0.012 -8.326 3.525 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.408 -6.883 1.303 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -2.494 -5.425 2.988 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -3.025 -7.114 3.168 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.825 -6.434 4.293 1.00 0.00 H new ATOM 683 N CYS A 46 0.451 -5.193 1.427 1.00 0.00 N ATOM 684 CA CYS A 46 1.610 -4.247 1.493 1.00 0.00 C ATOM 685 C CYS A 46 1.284 -3.074 2.428 1.00 0.00 C ATOM 686 O CYS A 46 0.347 -2.332 2.207 1.00 0.00 O ATOM 687 CB CYS A 46 1.903 -3.693 0.093 1.00 0.00 C ATOM 688 SG CYS A 46 2.993 -4.828 -0.810 1.00 0.00 S ATOM 0 H CYS A 46 -0.046 -5.207 0.536 1.00 0.00 H new ATOM 0 HA CYS A 46 2.478 -4.786 1.873 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.971 -3.558 -0.456 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.372 -2.712 0.172 1.00 0.00 H new ATOM 693 N TRP A 47 2.064 -2.891 3.460 1.00 0.00 N ATOM 694 CA TRP A 47 1.817 -1.756 4.397 1.00 0.00 C ATOM 695 C TRP A 47 2.796 -0.627 4.066 1.00 0.00 C ATOM 696 O TRP A 47 3.908 -0.870 3.642 1.00 0.00 O ATOM 697 CB TRP A 47 2.036 -2.219 5.842 1.00 0.00 C ATOM 698 CG TRP A 47 1.698 -1.103 6.779 1.00 0.00 C ATOM 699 CD1 TRP A 47 2.376 0.064 6.875 1.00 0.00 C ATOM 700 CD2 TRP A 47 0.613 -1.028 7.747 1.00 0.00 C ATOM 701 NE1 TRP A 47 1.776 0.850 7.844 1.00 0.00 N ATOM 702 CE2 TRP A 47 0.684 0.219 8.409 1.00 0.00 C ATOM 703 CE3 TRP A 47 -0.418 -1.915 8.111 1.00 0.00 C ATOM 704 CZ2 TRP A 47 -0.232 0.575 9.398 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -1.344 -1.558 9.108 1.00 0.00 C ATOM 706 CH2 TRP A 47 -1.250 -0.315 9.749 1.00 0.00 C ATOM 0 H TRP A 47 2.863 -3.480 3.695 1.00 0.00 H new ATOM 0 HA TRP A 47 0.791 -1.404 4.290 1.00 0.00 H new ATOM 0 HB2 TRP A 47 1.414 -3.088 6.055 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.072 -2.526 5.984 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.243 0.337 6.292 1.00 0.00 H new ATOM 0 HE1 TRP A 47 2.100 1.780 8.108 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.498 -2.875 7.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -0.155 1.533 9.890 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.131 -2.245 9.381 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -1.964 -0.046 10.513 1.00 0.00 H new ATOM 717 N CYS A 48 2.400 0.605 4.243 1.00 0.00 N ATOM 718 CA CYS A 48 3.331 1.723 3.920 1.00 0.00 C ATOM 719 C CYS A 48 3.335 2.744 5.058 1.00 0.00 C ATOM 720 O CYS A 48 2.303 3.105 5.586 1.00 0.00 O ATOM 721 CB CYS A 48 2.882 2.401 2.624 1.00 0.00 C ATOM 722 SG CYS A 48 3.905 1.806 1.250 1.00 0.00 S ATOM 0 H CYS A 48 1.483 0.883 4.593 1.00 0.00 H new ATOM 0 HA CYS A 48 4.338 1.326 3.795 1.00 0.00 H new ATOM 0 HB2 CYS A 48 1.832 2.183 2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.971 3.483 2.717 1.00 0.00 H new ATOM 727 N GLU A 49 4.494 3.211 5.437 1.00 0.00 N ATOM 728 CA GLU A 49 4.575 4.209 6.540 1.00 0.00 C ATOM 729 C GLU A 49 5.230 5.485 6.011 1.00 0.00 C ATOM 730 O GLU A 49 6.438 5.584 5.922 1.00 0.00 O ATOM 731 CB GLU A 49 5.419 3.646 7.688 1.00 0.00 C ATOM 732 CG GLU A 49 5.079 2.167 7.914 1.00 0.00 C ATOM 733 CD GLU A 49 6.374 1.367 8.080 1.00 0.00 C ATOM 734 OE1 GLU A 49 7.382 1.785 7.534 1.00 0.00 O ATOM 735 OE2 GLU A 49 6.334 0.349 8.753 1.00 0.00 O ATOM 0 H GLU A 49 5.390 2.943 5.029 1.00 0.00 H new ATOM 0 HA GLU A 49 3.572 4.429 6.906 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.479 3.753 7.457 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.233 4.214 8.600 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.455 2.057 8.801 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.506 1.781 7.071 1.00 0.00 H new ATOM 742 N GLY A 50 4.444 6.460 5.652 1.00 0.00 N ATOM 743 CA GLY A 50 5.020 7.727 5.124 1.00 0.00 C ATOM 744 C GLY A 50 4.293 8.117 3.837 1.00 0.00 C ATOM 745 O GLY A 50 4.427 7.471 2.818 1.00 0.00 O ATOM 0 H GLY A 50 3.426 6.434 5.701 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.922 8.521 5.865 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.085 7.602 4.930 1.00 0.00 H new ATOM 749 N LEU A 51 3.523 9.167 3.878 1.00 0.00 N ATOM 750 CA LEU A 51 2.786 9.600 2.661 1.00 0.00 C ATOM 751 C LEU A 51 1.813 10.724 3.036 1.00 0.00 C ATOM 752 O LEU A 51 1.282 10.739 4.127 1.00 0.00 O ATOM 753 CB LEU A 51 2.000 8.418 2.092 1.00 0.00 C ATOM 754 CG LEU A 51 1.202 7.756 3.211 1.00 0.00 C ATOM 755 CD1 LEU A 51 -0.270 8.144 3.082 1.00 0.00 C ATOM 756 CD2 LEU A 51 1.342 6.234 3.106 1.00 0.00 C ATOM 0 H LEU A 51 3.372 9.745 4.705 1.00 0.00 H new ATOM 0 HA LEU A 51 3.493 9.958 1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.329 8.759 1.304 1.00 0.00 H new ATOM 0 HB3 LEU A 51 2.682 7.697 1.640 1.00 0.00 H new ATOM 0 HG LEU A 51 1.582 8.089 4.177 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.842 7.672 3.881 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.369 9.227 3.156 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.651 7.810 2.117 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.772 5.760 3.905 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.961 5.899 2.141 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.393 5.958 3.197 1.00 0.00 H new ATOM 768 N PRO A 52 1.609 11.634 2.115 1.00 0.00 N ATOM 769 CA PRO A 52 0.704 12.767 2.333 1.00 0.00 C ATOM 770 C PRO A 52 -0.719 12.264 2.594 1.00 0.00 C ATOM 771 O PRO A 52 -1.048 11.128 2.315 1.00 0.00 O ATOM 772 CB PRO A 52 0.764 13.579 1.029 1.00 0.00 C ATOM 773 CG PRO A 52 1.731 12.832 0.059 1.00 0.00 C ATOM 774 CD PRO A 52 2.263 11.594 0.802 1.00 0.00 C ATOM 0 HA PRO A 52 0.989 13.366 3.198 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.228 13.670 0.587 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.120 14.591 1.223 1.00 0.00 H new ATOM 0 HG2 PRO A 52 1.209 12.538 -0.852 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.553 13.483 -0.240 1.00 0.00 H new ATOM 0 HD2 PRO A 52 2.019 10.676 0.267 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.348 11.627 0.900 1.00 0.00 H new ATOM 782 N GLU A 53 -1.568 13.101 3.128 1.00 0.00 N ATOM 783 CA GLU A 53 -2.967 12.665 3.402 1.00 0.00 C ATOM 784 C GLU A 53 -3.823 12.875 2.150 1.00 0.00 C ATOM 785 O GLU A 53 -4.998 12.567 2.131 1.00 0.00 O ATOM 786 CB GLU A 53 -3.541 13.484 4.560 1.00 0.00 C ATOM 787 CG GLU A 53 -3.489 12.655 5.845 1.00 0.00 C ATOM 788 CD GLU A 53 -4.487 13.216 6.856 1.00 0.00 C ATOM 789 OE1 GLU A 53 -4.372 14.385 7.184 1.00 0.00 O ATOM 790 OE2 GLU A 53 -5.349 12.469 7.286 1.00 0.00 O ATOM 0 H GLU A 53 -1.354 14.064 3.385 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.972 11.608 3.670 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.972 14.405 4.685 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.569 13.772 4.341 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.723 11.613 5.627 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.482 12.675 6.263 1.00 0.00 H new ATOM 797 N SER A 54 -3.243 13.394 1.101 1.00 0.00 N ATOM 798 CA SER A 54 -4.025 13.617 -0.147 1.00 0.00 C ATOM 799 C SER A 54 -4.171 12.291 -0.896 1.00 0.00 C ATOM 800 O SER A 54 -5.253 11.907 -1.295 1.00 0.00 O ATOM 801 CB SER A 54 -3.297 14.626 -1.031 1.00 0.00 C ATOM 802 OG SER A 54 -1.893 14.413 -0.928 1.00 0.00 O ATOM 0 H SER A 54 -2.263 13.672 1.055 1.00 0.00 H new ATOM 0 HA SER A 54 -5.012 14.004 0.105 1.00 0.00 H new ATOM 0 HB2 SER A 54 -3.618 14.518 -2.067 1.00 0.00 H new ATOM 0 HB3 SER A 54 -3.546 15.642 -0.725 1.00 0.00 H new ATOM 0 HG SER A 54 -1.422 15.058 -1.496 1.00 0.00 H new ATOM 808 N THR A 55 -3.089 11.584 -1.087 1.00 0.00 N ATOM 809 CA THR A 55 -3.164 10.279 -1.803 1.00 0.00 C ATOM 810 C THR A 55 -4.115 9.343 -1.045 1.00 0.00 C ATOM 811 O THR A 55 -4.134 9.342 0.170 1.00 0.00 O ATOM 812 CB THR A 55 -1.762 9.653 -1.860 1.00 0.00 C ATOM 813 OG1 THR A 55 -0.905 10.464 -2.661 1.00 0.00 O ATOM 814 CG2 THR A 55 -1.845 8.252 -2.463 1.00 0.00 C ATOM 0 H THR A 55 -2.156 11.855 -0.777 1.00 0.00 H new ATOM 0 HA THR A 55 -3.535 10.432 -2.816 1.00 0.00 H new ATOM 0 HB THR A 55 -1.360 9.588 -0.849 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.012 10.063 -2.694 1.00 0.00 H new ATOM 0 HG21 THR A 55 -0.848 7.813 -2.501 1.00 0.00 H new ATOM 0 HG22 THR A 55 -2.493 7.629 -1.847 1.00 0.00 H new ATOM 0 HG23 THR A 55 -2.253 8.314 -3.472 1.00 0.00 H new ATOM 822 N PRO A 56 -4.881 8.572 -1.784 1.00 0.00 N ATOM 823 CA PRO A 56 -5.832 7.630 -1.187 1.00 0.00 C ATOM 824 C PRO A 56 -5.086 6.614 -0.315 1.00 0.00 C ATOM 825 O PRO A 56 -4.243 5.876 -0.787 1.00 0.00 O ATOM 826 CB PRO A 56 -6.510 6.936 -2.379 1.00 0.00 C ATOM 827 CG PRO A 56 -5.920 7.564 -3.680 1.00 0.00 C ATOM 828 CD PRO A 56 -4.848 8.582 -3.253 1.00 0.00 C ATOM 0 HA PRO A 56 -6.560 8.124 -0.544 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -6.326 5.862 -2.353 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -7.590 7.075 -2.341 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -5.485 6.793 -4.316 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -6.703 8.052 -4.260 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.864 8.300 -3.628 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -5.067 9.575 -3.646 1.00 0.00 H new ATOM 836 N THR A 57 -5.385 6.574 0.956 1.00 0.00 N ATOM 837 CA THR A 57 -4.689 5.609 1.857 1.00 0.00 C ATOM 838 C THR A 57 -5.722 4.870 2.706 1.00 0.00 C ATOM 839 O THR A 57 -6.369 5.454 3.552 1.00 0.00 O ATOM 840 CB THR A 57 -3.734 6.371 2.778 1.00 0.00 C ATOM 841 OG1 THR A 57 -3.351 7.588 2.155 1.00 0.00 O ATOM 842 CG2 THR A 57 -2.490 5.523 3.054 1.00 0.00 C ATOM 0 H THR A 57 -6.080 7.167 1.409 1.00 0.00 H new ATOM 0 HA THR A 57 -4.127 4.893 1.257 1.00 0.00 H new ATOM 0 HB THR A 57 -4.236 6.585 3.721 1.00 0.00 H new ATOM 0 HG1 THR A 57 -3.018 8.212 2.833 1.00 0.00 H new ATOM 0 HG21 THR A 57 -1.814 6.071 3.710 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.785 4.590 3.534 1.00 0.00 H new ATOM 0 HG23 THR A 57 -1.984 5.303 2.114 1.00 0.00 H new ATOM 850 N TYR A 58 -5.881 3.590 2.490 1.00 0.00 N ATOM 851 CA TYR A 58 -6.874 2.815 3.292 1.00 0.00 C ATOM 852 C TYR A 58 -6.792 3.251 4.764 1.00 0.00 C ATOM 853 O TYR A 58 -5.720 3.534 5.260 1.00 0.00 O ATOM 854 CB TYR A 58 -6.554 1.323 3.187 1.00 0.00 C ATOM 855 CG TYR A 58 -7.835 0.526 3.242 1.00 0.00 C ATOM 856 CD1 TYR A 58 -8.726 0.557 2.161 1.00 0.00 C ATOM 857 CD2 TYR A 58 -8.133 -0.242 4.373 1.00 0.00 C ATOM 858 CE1 TYR A 58 -9.913 -0.183 2.212 1.00 0.00 C ATOM 859 CE2 TYR A 58 -9.321 -0.981 4.424 1.00 0.00 C ATOM 860 CZ TYR A 58 -10.210 -0.952 3.343 1.00 0.00 C ATOM 861 OH TYR A 58 -11.379 -1.682 3.393 1.00 0.00 O ATOM 0 H TYR A 58 -5.367 3.049 1.794 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.878 3.002 2.911 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -6.026 1.119 2.256 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.893 1.024 4.000 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.497 1.152 1.289 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -7.447 -0.265 5.207 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -10.600 -0.161 1.379 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -9.552 -1.573 5.297 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.430 -2.160 4.247 1.00 0.00 H new ATOM 871 N PRO A 59 -7.929 3.281 5.424 1.00 0.00 N ATOM 872 CA PRO A 59 -9.236 3.042 4.789 1.00 0.00 C ATOM 873 C PRO A 59 -9.584 4.191 3.834 1.00 0.00 C ATOM 874 O PRO A 59 -8.786 5.075 3.590 1.00 0.00 O ATOM 875 CB PRO A 59 -10.237 2.997 5.952 1.00 0.00 C ATOM 876 CG PRO A 59 -9.448 3.320 7.258 1.00 0.00 C ATOM 877 CD PRO A 59 -7.978 3.546 6.864 1.00 0.00 C ATOM 0 HA PRO A 59 -9.245 2.125 4.200 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -11.037 3.721 5.798 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -10.704 2.014 6.019 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.856 4.207 7.743 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.533 2.499 7.970 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.661 4.564 7.089 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.315 2.877 7.412 1.00 0.00 H new ATOM 885 N LEU A 60 -10.766 4.178 3.285 1.00 0.00 N ATOM 886 CA LEU A 60 -11.158 5.259 2.341 1.00 0.00 C ATOM 887 C LEU A 60 -12.693 5.309 2.225 1.00 0.00 C ATOM 888 O LEU A 60 -13.283 4.500 1.538 1.00 0.00 O ATOM 889 CB LEU A 60 -10.549 4.956 0.970 1.00 0.00 C ATOM 890 CG LEU A 60 -10.682 6.178 0.064 1.00 0.00 C ATOM 891 CD1 LEU A 60 -9.458 7.082 0.237 1.00 0.00 C ATOM 892 CD2 LEU A 60 -10.769 5.718 -1.391 1.00 0.00 C ATOM 0 H LEU A 60 -11.477 3.465 3.449 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.796 6.221 2.704 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -9.499 4.686 1.080 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.053 4.101 0.519 1.00 0.00 H new ATOM 0 HG LEU A 60 -11.582 6.732 0.331 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.555 7.953 -0.410 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -9.390 7.407 1.275 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -8.557 6.530 -0.030 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -10.864 6.587 -2.042 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -9.866 5.166 -1.653 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -11.639 5.073 -1.517 1.00 0.00 H new ATOM 904 N PRO A 61 -13.293 6.262 2.907 1.00 0.00 N ATOM 905 CA PRO A 61 -14.751 6.429 2.890 1.00 0.00 C ATOM 906 C PRO A 61 -15.236 6.674 1.460 1.00 0.00 C ATOM 907 O PRO A 61 -15.341 7.798 1.010 1.00 0.00 O ATOM 908 CB PRO A 61 -15.022 7.656 3.775 1.00 0.00 C ATOM 909 CG PRO A 61 -13.648 8.162 4.304 1.00 0.00 C ATOM 910 CD PRO A 61 -12.563 7.233 3.730 1.00 0.00 C ATOM 0 HA PRO A 61 -15.274 5.545 3.254 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -15.525 8.437 3.205 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -15.679 7.394 4.604 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -13.474 9.193 3.995 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -13.628 8.148 5.394 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -11.840 7.791 3.135 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -12.006 6.737 4.525 1.00 0.00 H new ATOM 918 N ASN A 62 -15.530 5.627 0.744 1.00 0.00 N ATOM 919 CA ASN A 62 -16.006 5.787 -0.657 1.00 0.00 C ATOM 920 C ASN A 62 -16.243 4.404 -1.264 1.00 0.00 C ATOM 921 O ASN A 62 -17.128 4.213 -2.073 1.00 0.00 O ATOM 922 CB ASN A 62 -14.947 6.531 -1.473 1.00 0.00 C ATOM 923 CG ASN A 62 -15.629 7.530 -2.410 1.00 0.00 C ATOM 924 OD1 ASN A 62 -15.287 7.621 -3.571 1.00 0.00 O ATOM 925 ND2 ASN A 62 -16.586 8.289 -1.949 1.00 0.00 N ATOM 0 H ASN A 62 -15.461 4.663 1.070 1.00 0.00 H new ATOM 0 HA ASN A 62 -16.935 6.357 -0.669 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -14.260 7.053 -0.807 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -14.354 5.822 -2.051 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -17.047 8.959 -2.565 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -16.873 8.212 -0.973 1.00 0.00 H new ATOM 932 N LYS A 63 -15.458 3.435 -0.874 1.00 0.00 N ATOM 933 CA LYS A 63 -15.636 2.061 -1.422 1.00 0.00 C ATOM 934 C LYS A 63 -15.320 1.034 -0.328 1.00 0.00 C ATOM 935 O LYS A 63 -14.967 1.386 0.781 1.00 0.00 O ATOM 936 CB LYS A 63 -14.689 1.859 -2.607 1.00 0.00 C ATOM 937 CG LYS A 63 -15.475 2.001 -3.911 1.00 0.00 C ATOM 938 CD LYS A 63 -14.581 1.623 -5.093 1.00 0.00 C ATOM 939 CE LYS A 63 -14.089 2.892 -5.788 1.00 0.00 C ATOM 940 NZ LYS A 63 -12.691 2.689 -6.266 1.00 0.00 N ATOM 0 H LYS A 63 -14.701 3.537 -0.199 1.00 0.00 H new ATOM 0 HA LYS A 63 -16.665 1.930 -1.756 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -13.883 2.592 -2.573 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -14.226 0.874 -2.553 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -16.356 1.359 -3.888 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -15.830 3.025 -4.024 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.732 1.033 -4.746 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -15.135 1.002 -5.797 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -14.740 3.135 -6.628 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -14.130 3.736 -5.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.208 3.608 -6.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -12.182 2.074 -5.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -12.707 2.243 -7.205 1.00 0.00 H new ATOM 954 N SER A 64 -15.447 -0.232 -0.629 1.00 0.00 N ATOM 955 CA SER A 64 -15.154 -1.275 0.399 1.00 0.00 C ATOM 956 C SER A 64 -14.743 -2.579 -0.293 1.00 0.00 C ATOM 957 O SER A 64 -15.082 -2.821 -1.432 1.00 0.00 O ATOM 958 CB SER A 64 -16.402 -1.521 1.247 1.00 0.00 C ATOM 959 OG SER A 64 -17.321 -0.452 1.054 1.00 0.00 O ATOM 0 H SER A 64 -15.740 -0.588 -1.539 1.00 0.00 H new ATOM 0 HA SER A 64 -14.341 -0.932 1.039 1.00 0.00 H new ATOM 0 HB2 SER A 64 -16.864 -2.468 0.968 1.00 0.00 H new ATOM 0 HB3 SER A 64 -16.131 -1.597 2.300 1.00 0.00 H new ATOM 0 HG SER A 64 -18.123 -0.608 1.595 1.00 0.00 H new ATOM 965 N CYS A 65 -14.008 -3.419 0.389 1.00 0.00 N ATOM 966 CA CYS A 65 -13.573 -4.703 -0.230 1.00 0.00 C ATOM 967 C CYS A 65 -14.465 -5.847 0.259 1.00 0.00 C ATOM 968 O CYS A 65 -15.452 -5.565 0.917 1.00 0.00 O ATOM 969 CB CYS A 65 -12.129 -4.985 0.163 1.00 0.00 C ATOM 970 SG CYS A 65 -11.491 -6.379 -0.806 1.00 0.00 S ATOM 971 OXT CYS A 65 -14.141 -6.987 -0.033 1.00 0.00 O ATOM 0 H CYS A 65 -13.691 -3.270 1.347 1.00 0.00 H new ATOM 0 HA CYS A 65 -13.653 -4.626 -1.314 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -11.516 -4.100 -0.008 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.070 -5.212 1.227 1.00 0.00 H new