USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 353 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 59 ASN : amide:sc= 1.21 K(o=2.5,f=0.7) USER MOD Set 1.2: A 60 LYS NZ :NH3+ 179:sc= 1.25 (180deg=1.24) USER MOD Set 2.1: A 12 TYR OH : rot -152:sc= 1.08 USER MOD Set 2.2: A 14 SER OG : rot 180:sc= 0.934 USER MOD Single : A 9 ASN : amide:sc= 0.0957 K(o=0.096,f=-7!) USER MOD Single : A 11 LYS NZ :NH3+ -162:sc= 0.633 (180deg=0.0607) USER MOD Single : A 17 SER OG : rot 180:sc= 0.388 USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0872) USER MOD Single : A 20 CYS SG : rot 180:sc= 0.59 USER MOD Single : A 22 LYS NZ :NH3+ -159:sc= 1.15 (180deg=0.731) USER MOD Single : A 23 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0547) USER MOD Single : A 25 LYS NZ :NH3+ -156:sc= 1.11 (180deg=0.72) USER MOD Single : A 47 HIS : no HE2:sc= 0.768 K(o=0.77,f=-3.7!) USER MOD Single : A 48 GLN : amide:sc= 1.09 K(o=1.1,f=-0.0095) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 156:sc= 0.837 (180deg=0.668) USER MOD Single : A 66 SER OG : rot -65:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -1.511 9.398 -11.034 1.00 0.00 N ATOM 84 CA CYS A 6 -2.419 9.981 -10.059 1.00 0.00 C ATOM 85 C CYS A 6 -2.689 11.474 -10.294 1.00 0.00 C ATOM 86 O CYS A 6 -2.363 12.034 -11.338 1.00 0.00 O ATOM 87 CB CYS A 6 -1.756 9.766 -8.703 1.00 0.00 C ATOM 88 SG CYS A 6 -0.342 10.863 -8.471 1.00 0.00 S ATOM 0 HA CYS A 6 -3.397 9.505 -10.132 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.484 9.938 -7.910 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.430 8.729 -8.617 1.00 0.00 H new ATOM 93 N GLY A 7 -3.293 12.137 -9.304 1.00 0.00 N ATOM 94 CA GLY A 7 -3.784 13.508 -9.371 1.00 0.00 C ATOM 95 C GLY A 7 -5.177 13.567 -8.747 1.00 0.00 C ATOM 96 O GLY A 7 -5.522 14.514 -8.041 1.00 0.00 O ATOM 0 H GLY A 7 -3.459 11.709 -8.393 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.106 14.177 -8.842 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.821 13.845 -10.407 1.00 0.00 H new ATOM 100 N GLU A 8 -5.980 12.532 -9.002 1.00 0.00 N ATOM 101 CA GLU A 8 -7.315 12.392 -8.447 1.00 0.00 C ATOM 102 C GLU A 8 -7.218 12.148 -6.939 1.00 0.00 C ATOM 103 O GLU A 8 -7.202 11.000 -6.501 1.00 0.00 O ATOM 104 CB GLU A 8 -8.046 11.243 -9.155 1.00 0.00 C ATOM 105 CG GLU A 8 -8.215 11.512 -10.657 1.00 0.00 C ATOM 106 CD GLU A 8 -8.993 10.386 -11.329 1.00 0.00 C ATOM 107 OE1 GLU A 8 -8.338 9.388 -11.700 1.00 0.00 O ATOM 108 OE2 GLU A 8 -10.228 10.540 -11.447 1.00 0.00 O ATOM 0 H GLU A 8 -5.711 11.759 -9.610 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.886 13.307 -8.607 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.490 10.316 -9.012 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.026 11.100 -8.699 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.737 12.458 -10.804 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.236 11.612 -11.125 1.00 0.00 H new ATOM 115 N ASN A 9 -7.137 13.228 -6.155 1.00 0.00 N ATOM 116 CA ASN A 9 -7.070 13.230 -4.692 1.00 0.00 C ATOM 117 C ASN A 9 -5.681 12.795 -4.225 1.00 0.00 C ATOM 118 O ASN A 9 -4.982 13.556 -3.557 1.00 0.00 O ATOM 119 CB ASN A 9 -8.212 12.408 -4.067 1.00 0.00 C ATOM 120 CG ASN A 9 -8.269 12.524 -2.548 1.00 0.00 C ATOM 121 OD1 ASN A 9 -7.255 12.734 -1.891 1.00 0.00 O ATOM 122 ND2 ASN A 9 -9.459 12.364 -1.977 1.00 0.00 N ATOM 0 H ASN A 9 -7.115 14.171 -6.544 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.221 14.249 -4.335 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.162 12.739 -4.487 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.090 11.360 -4.341 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.549 12.415 -0.962 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.282 12.191 -2.554 1.00 0.00 H new ATOM 129 N GLU A 10 -5.267 11.582 -4.593 1.00 0.00 N ATOM 130 CA GLU A 10 -3.891 11.158 -4.404 1.00 0.00 C ATOM 131 C GLU A 10 -3.027 11.926 -5.415 1.00 0.00 C ATOM 132 O GLU A 10 -3.381 11.986 -6.591 1.00 0.00 O ATOM 133 CB GLU A 10 -3.759 9.632 -4.535 1.00 0.00 C ATOM 134 CG GLU A 10 -4.537 9.033 -5.717 1.00 0.00 C ATOM 135 CD GLU A 10 -4.058 7.620 -6.030 1.00 0.00 C ATOM 136 OE1 GLU A 10 -2.971 7.516 -6.638 1.00 0.00 O ATOM 137 OE2 GLU A 10 -4.784 6.673 -5.656 1.00 0.00 O ATOM 0 H GLU A 10 -5.869 10.880 -5.023 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.546 11.389 -3.396 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.705 9.377 -4.642 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.107 9.168 -3.612 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.602 9.016 -5.484 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.413 9.665 -6.596 1.00 0.00 H new ATOM 144 N LYS A 11 -1.923 12.528 -4.965 1.00 0.00 N ATOM 145 CA LYS A 11 -1.026 13.367 -5.751 1.00 0.00 C ATOM 146 C LYS A 11 0.420 13.045 -5.357 1.00 0.00 C ATOM 147 O LYS A 11 0.672 12.683 -4.209 1.00 0.00 O ATOM 148 CB LYS A 11 -1.386 14.846 -5.527 1.00 0.00 C ATOM 149 CG LYS A 11 -1.129 15.325 -4.087 1.00 0.00 C ATOM 150 CD LYS A 11 0.212 16.069 -3.965 1.00 0.00 C ATOM 151 CE LYS A 11 0.787 16.001 -2.545 1.00 0.00 C ATOM 152 NZ LYS A 11 -0.192 16.401 -1.519 1.00 0.00 N ATOM 0 H LYS A 11 -1.619 12.437 -3.996 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.133 13.168 -6.817 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.807 15.462 -6.216 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.438 14.997 -5.770 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.940 15.982 -3.772 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.133 14.469 -3.413 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.928 15.640 -4.666 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.074 17.112 -4.249 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.126 14.985 -2.342 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.662 16.648 -2.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.306 16.633 -0.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.719 17.235 -1.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.855 15.618 -1.347 1.00 0.00 H new ATOM 166 N TYR A 12 1.360 13.132 -6.302 1.00 0.00 N ATOM 167 CA TYR A 12 2.740 12.704 -6.096 1.00 0.00 C ATOM 168 C TYR A 12 3.401 13.346 -4.869 1.00 0.00 C ATOM 169 O TYR A 12 3.299 14.556 -4.676 1.00 0.00 O ATOM 170 CB TYR A 12 3.578 13.002 -7.346 1.00 0.00 C ATOM 171 CG TYR A 12 5.043 12.667 -7.145 1.00 0.00 C ATOM 172 CD1 TYR A 12 5.417 11.314 -7.079 1.00 0.00 C ATOM 173 CD2 TYR A 12 5.926 13.654 -6.664 1.00 0.00 C ATOM 174 CE1 TYR A 12 6.650 10.951 -6.514 1.00 0.00 C ATOM 175 CE2 TYR A 12 7.139 13.285 -6.055 1.00 0.00 C ATOM 176 CZ TYR A 12 7.492 11.929 -5.962 1.00 0.00 C ATOM 177 OH TYR A 12 8.620 11.550 -5.298 1.00 0.00 O ATOM 0 H TYR A 12 1.181 13.504 -7.235 1.00 0.00 H new ATOM 0 HA TYR A 12 2.703 11.631 -5.911 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.188 12.430 -8.188 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.480 14.056 -7.604 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.755 10.552 -7.463 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.670 14.699 -6.763 1.00 0.00 H new ATOM 0 HE1 TYR A 12 6.952 9.914 -6.504 1.00 0.00 H new ATOM 0 HE2 TYR A 12 7.798 14.044 -5.659 1.00 0.00 H new ATOM 0 HH TYR A 12 8.849 12.229 -4.629 1.00 0.00 H new ATOM 187 N ASP A 13 4.135 12.545 -4.086 1.00 0.00 N ATOM 188 CA ASP A 13 5.008 13.028 -3.029 1.00 0.00 C ATOM 189 C ASP A 13 6.121 12.007 -2.793 1.00 0.00 C ATOM 190 O ASP A 13 5.955 10.805 -3.001 1.00 0.00 O ATOM 191 CB ASP A 13 4.221 13.284 -1.742 1.00 0.00 C ATOM 192 CG ASP A 13 5.118 13.720 -0.587 1.00 0.00 C ATOM 193 OD1 ASP A 13 5.996 14.574 -0.839 1.00 0.00 O ATOM 194 OD2 ASP A 13 4.927 13.172 0.520 1.00 0.00 O ATOM 0 H ASP A 13 4.133 11.529 -4.177 1.00 0.00 H new ATOM 0 HA ASP A 13 5.449 13.977 -3.335 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.470 14.053 -1.925 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.686 12.377 -1.460 1.00 0.00 H new ATOM 199 N SER A 14 7.270 12.476 -2.319 1.00 0.00 N ATOM 200 CA SER A 14 8.398 11.619 -2.009 1.00 0.00 C ATOM 201 C SER A 14 8.210 10.908 -0.665 1.00 0.00 C ATOM 202 O SER A 14 9.136 10.919 0.142 1.00 0.00 O ATOM 203 CB SER A 14 9.675 12.462 -2.063 1.00 0.00 C ATOM 204 OG SER A 14 9.739 13.126 -3.318 1.00 0.00 O ATOM 0 H SER A 14 7.441 13.465 -2.140 1.00 0.00 H new ATOM 0 HA SER A 14 8.476 10.822 -2.748 1.00 0.00 H new ATOM 0 HB2 SER A 14 9.680 13.190 -1.251 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.551 11.827 -1.928 1.00 0.00 H new ATOM 0 HG SER A 14 10.554 13.669 -3.360 1.00 0.00 H new ATOM 210 N CYS A 15 7.044 10.287 -0.418 1.00 0.00 N ATOM 211 CA CYS A 15 6.820 9.539 0.820 1.00 0.00 C ATOM 212 C CYS A 15 5.594 8.618 0.817 1.00 0.00 C ATOM 213 O CYS A 15 4.601 8.887 1.491 1.00 0.00 O ATOM 214 CB CYS A 15 6.772 10.447 2.056 1.00 0.00 C ATOM 215 SG CYS A 15 6.989 9.515 3.594 1.00 0.00 S ATOM 0 H CYS A 15 6.250 10.291 -1.058 1.00 0.00 H new ATOM 0 HA CYS A 15 7.695 8.891 0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.551 11.205 1.979 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.817 10.973 2.083 1.00 0.00 H new ATOM 220 N GLY A 16 5.671 7.489 0.113 1.00 0.00 N ATOM 221 CA GLY A 16 4.665 6.440 0.222 1.00 0.00 C ATOM 222 C GLY A 16 3.319 6.836 -0.377 1.00 0.00 C ATOM 223 O GLY A 16 3.250 7.711 -1.238 1.00 0.00 O ATOM 0 H GLY A 16 6.425 7.280 -0.541 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.029 5.543 -0.279 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.527 6.185 1.273 1.00 0.00 H new ATOM 227 N SER A 17 2.256 6.149 0.056 1.00 0.00 N ATOM 228 CA SER A 17 0.891 6.353 -0.398 1.00 0.00 C ATOM 229 C SER A 17 0.062 6.916 0.757 1.00 0.00 C ATOM 230 O SER A 17 0.025 8.119 0.989 1.00 0.00 O ATOM 231 CB SER A 17 0.349 5.008 -0.898 1.00 0.00 C ATOM 232 OG SER A 17 0.564 3.995 0.074 1.00 0.00 O ATOM 0 H SER A 17 2.334 5.412 0.757 1.00 0.00 H new ATOM 0 HA SER A 17 0.842 7.070 -1.218 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.716 5.095 -1.112 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.841 4.735 -1.832 1.00 0.00 H new ATOM 0 HG SER A 17 0.212 3.143 -0.258 1.00 0.00 H new ATOM 238 N LYS A 18 -0.550 6.028 1.539 1.00 0.00 N ATOM 239 CA LYS A 18 -1.225 6.372 2.781 1.00 0.00 C ATOM 240 C LYS A 18 -0.182 6.540 3.874 1.00 0.00 C ATOM 241 O LYS A 18 -0.148 5.811 4.865 1.00 0.00 O ATOM 242 CB LYS A 18 -2.324 5.340 3.088 1.00 0.00 C ATOM 243 CG LYS A 18 -1.853 3.876 3.137 1.00 0.00 C ATOM 244 CD LYS A 18 -3.040 2.952 3.439 1.00 0.00 C ATOM 245 CE LYS A 18 -2.619 1.481 3.536 1.00 0.00 C ATOM 246 NZ LYS A 18 -1.719 1.238 4.677 1.00 0.00 N ATOM 0 H LYS A 18 -0.589 5.033 1.320 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.747 7.326 2.703 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.778 5.591 4.047 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.105 5.429 2.332 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.399 3.599 2.185 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.086 3.758 3.902 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.507 3.257 4.376 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.792 3.062 2.658 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.506 0.856 3.635 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.122 1.185 2.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.567 0.215 4.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.807 1.707 4.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.147 1.620 5.544 1.00 0.00 H new ATOM 260 N GLU A 19 0.675 7.539 3.670 1.00 0.00 N ATOM 261 CA GLU A 19 1.599 7.999 4.676 1.00 0.00 C ATOM 262 C GLU A 19 0.814 8.286 5.956 1.00 0.00 C ATOM 263 O GLU A 19 -0.090 9.120 5.967 1.00 0.00 O ATOM 264 CB GLU A 19 2.390 9.220 4.177 1.00 0.00 C ATOM 265 CG GLU A 19 1.689 10.183 3.198 1.00 0.00 C ATOM 266 CD GLU A 19 0.308 10.698 3.613 1.00 0.00 C ATOM 267 OE1 GLU A 19 0.265 11.696 4.365 1.00 0.00 O ATOM 268 OE2 GLU A 19 -0.689 10.111 3.136 1.00 0.00 O ATOM 0 H GLU A 19 0.739 8.049 2.789 1.00 0.00 H new ATOM 0 HA GLU A 19 2.342 7.231 4.891 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.700 9.796 5.049 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.298 8.856 3.696 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.340 11.043 3.041 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.590 9.679 2.237 1.00 0.00 H new ATOM 275 N CYS A 20 1.168 7.613 7.052 1.00 0.00 N ATOM 276 CA CYS A 20 0.509 7.841 8.333 1.00 0.00 C ATOM 277 C CYS A 20 0.699 9.279 8.817 1.00 0.00 C ATOM 278 O CYS A 20 0.043 9.701 9.761 1.00 0.00 O ATOM 279 CB CYS A 20 0.966 6.805 9.348 1.00 0.00 C ATOM 280 SG CYS A 20 0.049 6.802 10.897 1.00 0.00 S ATOM 0 H CYS A 20 1.905 6.908 7.076 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.566 7.715 8.203 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.889 5.816 8.896 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.020 6.974 9.568 1.00 0.00 H new ATOM 0 HG CYS A 20 0.524 5.880 11.681 1.00 0.00 H new ATOM 285 N ASP A 21 1.603 10.021 8.165 1.00 0.00 N ATOM 286 CA ASP A 21 1.800 11.456 8.270 1.00 0.00 C ATOM 287 C ASP A 21 0.443 12.137 8.490 1.00 0.00 C ATOM 288 O ASP A 21 0.094 12.499 9.612 1.00 0.00 O ATOM 289 CB ASP A 21 2.435 11.928 6.950 1.00 0.00 C ATOM 290 CG ASP A 21 3.903 11.528 6.813 1.00 0.00 C ATOM 291 OD1 ASP A 21 4.202 10.348 7.105 1.00 0.00 O ATOM 292 OD2 ASP A 21 4.697 12.388 6.380 1.00 0.00 O ATOM 0 H ASP A 21 2.257 9.597 7.507 1.00 0.00 H new ATOM 0 HA ASP A 21 2.448 11.709 9.109 1.00 0.00 H new ATOM 0 HB2 ASP A 21 1.872 11.512 6.114 1.00 0.00 H new ATOM 0 HB3 ASP A 21 2.353 13.013 6.882 1.00 0.00 H new ATOM 297 N LYS A 22 -0.367 12.238 7.433 1.00 0.00 N ATOM 298 CA LYS A 22 -1.703 12.803 7.530 1.00 0.00 C ATOM 299 C LYS A 22 -2.693 11.733 8.001 1.00 0.00 C ATOM 300 O LYS A 22 -3.659 11.417 7.302 1.00 0.00 O ATOM 301 CB LYS A 22 -2.097 13.420 6.184 1.00 0.00 C ATOM 302 CG LYS A 22 -1.133 14.548 5.787 1.00 0.00 C ATOM 303 CD LYS A 22 -1.716 15.413 4.661 1.00 0.00 C ATOM 304 CE LYS A 22 -2.034 14.610 3.395 1.00 0.00 C ATOM 305 NZ LYS A 22 -0.830 14.008 2.795 1.00 0.00 N ATOM 0 H LYS A 22 -0.112 11.931 6.494 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.721 13.600 8.273 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.096 12.649 5.413 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.113 13.810 6.243 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.923 15.172 6.656 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.183 14.121 5.465 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.626 15.897 5.016 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.009 16.205 4.415 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.748 13.823 3.637 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.513 15.262 2.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.013 13.790 1.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.036 14.676 2.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.590 13.132 3.302 1.00 0.00 H new ATOM 319 N LYS A 23 -2.464 11.185 9.199 1.00 0.00 N ATOM 320 CA LYS A 23 -3.403 10.263 9.823 1.00 0.00 C ATOM 321 C LYS A 23 -4.703 10.958 10.221 1.00 0.00 C ATOM 322 O LYS A 23 -4.767 12.179 10.372 1.00 0.00 O ATOM 323 CB LYS A 23 -2.779 9.488 10.998 1.00 0.00 C ATOM 324 CG LYS A 23 -2.015 10.284 12.066 1.00 0.00 C ATOM 325 CD LYS A 23 -2.910 11.167 12.943 1.00 0.00 C ATOM 326 CE LYS A 23 -2.112 11.820 14.076 1.00 0.00 C ATOM 327 NZ LYS A 23 -1.705 10.854 15.112 1.00 0.00 N ATOM 0 H LYS A 23 -1.629 11.369 9.755 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.655 9.520 9.067 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.578 8.941 11.498 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.096 8.746 10.583 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.472 9.587 12.704 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.272 10.912 11.574 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.374 11.940 12.330 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.717 10.566 13.363 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.225 12.298 13.662 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.713 12.606 14.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.289 11.364 15.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.537 10.318 15.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.002 10.197 14.717 1.00 0.00 H new ATOM 341 N CYS A 24 -5.745 10.154 10.424 1.00 0.00 N ATOM 342 CA CYS A 24 -6.985 10.623 11.013 1.00 0.00 C ATOM 343 C CYS A 24 -6.751 10.950 12.487 1.00 0.00 C ATOM 344 O CYS A 24 -6.841 10.079 13.349 1.00 0.00 O ATOM 345 CB CYS A 24 -8.088 9.580 10.832 1.00 0.00 C ATOM 346 SG CYS A 24 -9.616 9.931 11.733 1.00 0.00 S ATOM 0 H CYS A 24 -5.748 9.163 10.184 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.314 11.531 10.508 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.320 9.497 9.770 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.708 8.610 11.153 1.00 0.00 H new ATOM 351 N LYS A 25 -6.402 12.207 12.766 1.00 0.00 N ATOM 352 CA LYS A 25 -6.331 12.704 14.129 1.00 0.00 C ATOM 353 C LYS A 25 -7.713 12.700 14.781 1.00 0.00 C ATOM 354 O LYS A 25 -8.735 12.635 14.102 1.00 0.00 O ATOM 355 CB LYS A 25 -5.625 14.069 14.197 1.00 0.00 C ATOM 356 CG LYS A 25 -6.107 15.165 13.233 1.00 0.00 C ATOM 357 CD LYS A 25 -7.539 15.682 13.429 1.00 0.00 C ATOM 358 CE LYS A 25 -7.737 16.323 14.808 1.00 0.00 C ATOM 359 NZ LYS A 25 -9.067 16.945 14.921 1.00 0.00 N ATOM 0 H LYS A 25 -6.164 12.899 12.056 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.712 12.024 14.715 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.723 14.448 15.214 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.562 13.907 14.018 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.426 16.012 13.315 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.020 14.784 12.215 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.770 16.413 12.654 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.241 14.857 13.309 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.620 15.566 15.584 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.966 17.075 14.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.042 17.690 15.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.334 17.362 14.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.766 16.223 15.190 1.00 0.00 H new ATOM 615 N VAL A 43 4.963 3.681 8.457 1.00 0.00 N ATOM 616 CA VAL A 43 4.727 3.445 7.027 1.00 0.00 C ATOM 617 C VAL A 43 6.091 3.664 6.363 1.00 0.00 C ATOM 618 O VAL A 43 6.315 4.637 5.647 1.00 0.00 O ATOM 619 CB VAL A 43 3.614 4.337 6.436 1.00 0.00 C ATOM 620 CG1 VAL A 43 3.280 3.949 4.987 1.00 0.00 C ATOM 621 CG2 VAL A 43 2.337 4.186 7.268 1.00 0.00 C ATOM 0 HA VAL A 43 4.350 2.438 6.847 1.00 0.00 H new ATOM 0 HB VAL A 43 3.979 5.364 6.455 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.492 4.600 4.608 1.00 0.00 H new ATOM 0 HG12 VAL A 43 4.170 4.057 4.367 1.00 0.00 H new ATOM 0 HG13 VAL A 43 2.940 2.914 4.957 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.553 4.817 6.849 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.013 3.145 7.252 1.00 0.00 H new ATOM 0 HG23 VAL A 43 2.535 4.488 8.296 1.00 0.00 H new ATOM 631 N ARG A 44 7.025 2.750 6.647 1.00 0.00 N ATOM 632 CA ARG A 44 8.434 2.885 6.308 1.00 0.00 C ATOM 633 C ARG A 44 8.666 2.872 4.796 1.00 0.00 C ATOM 634 O ARG A 44 9.723 3.287 4.325 1.00 0.00 O ATOM 635 CB ARG A 44 9.238 1.803 7.046 1.00 0.00 C ATOM 636 CG ARG A 44 10.694 2.194 7.350 1.00 0.00 C ATOM 637 CD ARG A 44 10.834 3.174 8.528 1.00 0.00 C ATOM 638 NE ARG A 44 10.626 4.573 8.119 1.00 0.00 N ATOM 639 CZ ARG A 44 9.742 5.455 8.616 1.00 0.00 C ATOM 640 NH1 ARG A 44 8.880 5.125 9.585 1.00 0.00 N ATOM 641 NH2 ARG A 44 9.732 6.695 8.117 1.00 0.00 N ATOM 0 H ARG A 44 6.811 1.878 7.130 1.00 0.00 H new ATOM 0 HA ARG A 44 8.789 3.860 6.641 1.00 0.00 H new ATOM 0 HB2 ARG A 44 8.734 1.568 7.983 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.236 0.893 6.446 1.00 0.00 H new ATOM 0 HG2 ARG A 44 11.266 1.292 7.568 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.135 2.643 6.460 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.113 2.913 9.302 1.00 0.00 H new ATOM 0 HD3 ARG A 44 11.826 3.070 8.968 1.00 0.00 H new ATOM 0 HE ARG A 44 11.225 4.914 7.367 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.881 4.180 9.969 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.222 5.819 9.940 1.00 0.00 H new ATOM 0 HH21 ARG A 44 10.385 6.952 7.377 1.00 0.00 H new ATOM 0 HH22 ARG A 44 9.071 7.384 8.476 1.00 0.00 H new ATOM 655 N VAL A 45 7.660 2.447 4.025 1.00 0.00 N ATOM 656 CA VAL A 45 7.604 2.554 2.574 1.00 0.00 C ATOM 657 C VAL A 45 7.436 4.019 2.133 1.00 0.00 C ATOM 658 O VAL A 45 6.582 4.338 1.307 1.00 0.00 O ATOM 659 CB VAL A 45 6.477 1.641 2.046 1.00 0.00 C ATOM 660 CG1 VAL A 45 6.812 0.169 2.314 1.00 0.00 C ATOM 661 CG2 VAL A 45 5.094 1.958 2.644 1.00 0.00 C ATOM 0 H VAL A 45 6.831 2.001 4.417 1.00 0.00 H new ATOM 0 HA VAL A 45 8.546 2.217 2.141 1.00 0.00 H new ATOM 0 HB VAL A 45 6.417 1.833 0.975 1.00 0.00 H new ATOM 0 HG11 VAL A 45 6.008 -0.462 1.936 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.743 -0.090 1.810 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.923 0.011 3.387 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.352 1.277 2.227 1.00 0.00 H new ATOM 0 HG22 VAL A 45 5.129 1.837 3.727 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.820 2.985 2.402 1.00 0.00 H new ATOM 671 N CYS A 46 8.272 4.924 2.650 1.00 0.00 N ATOM 672 CA CYS A 46 8.250 6.354 2.362 1.00 0.00 C ATOM 673 C CYS A 46 8.928 6.586 1.014 1.00 0.00 C ATOM 674 O CYS A 46 9.933 7.284 0.913 1.00 0.00 O ATOM 675 CB CYS A 46 8.980 7.085 3.491 1.00 0.00 C ATOM 676 SG CYS A 46 8.981 8.899 3.497 1.00 0.00 S ATOM 0 H CYS A 46 9.010 4.667 3.306 1.00 0.00 H new ATOM 0 HA CYS A 46 7.231 6.736 2.305 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.548 6.752 4.434 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.018 6.754 3.482 1.00 0.00 H new ATOM 681 N HIS A 47 8.388 5.953 -0.028 1.00 0.00 N ATOM 682 CA HIS A 47 8.963 5.947 -1.356 1.00 0.00 C ATOM 683 C HIS A 47 8.085 6.755 -2.304 1.00 0.00 C ATOM 684 O HIS A 47 6.862 6.672 -2.236 1.00 0.00 O ATOM 685 CB HIS A 47 9.157 4.499 -1.835 1.00 0.00 C ATOM 686 CG HIS A 47 7.925 3.622 -1.830 1.00 0.00 C ATOM 687 ND1 HIS A 47 6.655 3.986 -2.216 1.00 0.00 N ATOM 688 CD2 HIS A 47 7.895 2.281 -1.552 1.00 0.00 C ATOM 689 CE1 HIS A 47 5.880 2.892 -2.165 1.00 0.00 C ATOM 690 NE2 HIS A 47 6.591 1.825 -1.767 1.00 0.00 N ATOM 0 H HIS A 47 7.520 5.421 0.038 1.00 0.00 H new ATOM 0 HA HIS A 47 9.945 6.419 -1.338 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.555 4.524 -2.849 1.00 0.00 H new ATOM 0 HB3 HIS A 47 9.914 4.029 -1.207 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.356 4.921 -2.492 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.731 1.682 -1.224 1.00 0.00 H new ATOM 0 HE1 HIS A 47 4.828 2.872 -2.410 1.00 0.00 H new ATOM 698 N GLN A 48 8.728 7.544 -3.159 1.00 0.00 N ATOM 699 CA GLN A 48 8.163 8.253 -4.307 1.00 0.00 C ATOM 700 C GLN A 48 6.863 7.627 -4.843 1.00 0.00 C ATOM 701 O GLN A 48 6.916 6.649 -5.589 1.00 0.00 O ATOM 702 CB GLN A 48 9.249 8.326 -5.394 1.00 0.00 C ATOM 703 CG GLN A 48 9.871 6.959 -5.748 1.00 0.00 C ATOM 704 CD GLN A 48 9.808 6.677 -7.245 1.00 0.00 C ATOM 705 OE1 GLN A 48 10.812 6.749 -7.944 1.00 0.00 O ATOM 706 NE2 GLN A 48 8.621 6.361 -7.751 1.00 0.00 N ATOM 0 H GLN A 48 9.728 7.718 -3.063 1.00 0.00 H new ATOM 0 HA GLN A 48 7.870 9.253 -3.987 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.819 8.763 -6.295 1.00 0.00 H new ATOM 0 HB3 GLN A 48 10.039 8.998 -5.060 1.00 0.00 H new ATOM 0 HG2 GLN A 48 10.909 6.936 -5.418 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.347 6.171 -5.208 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.804 6.309 -7.142 1.00 0.00 H new ATOM 0 HE22 GLN A 48 8.526 6.170 -8.748 1.00 0.00 H new ATOM 715 N ASP A 49 5.701 8.181 -4.479 1.00 0.00 N ATOM 716 CA ASP A 49 4.394 7.632 -4.837 1.00 0.00 C ATOM 717 C ASP A 49 3.337 8.682 -4.469 1.00 0.00 C ATOM 718 O ASP A 49 3.689 9.748 -3.970 1.00 0.00 O ATOM 719 CB ASP A 49 4.201 6.276 -4.129 1.00 0.00 C ATOM 720 CG ASP A 49 2.906 5.546 -4.472 1.00 0.00 C ATOM 721 OD1 ASP A 49 2.323 5.853 -5.535 1.00 0.00 O ATOM 722 OD2 ASP A 49 2.533 4.669 -3.665 1.00 0.00 O ATOM 0 H ASP A 49 5.644 9.033 -3.921 1.00 0.00 H new ATOM 0 HA ASP A 49 4.304 7.428 -5.904 1.00 0.00 H new ATOM 0 HB2 ASP A 49 5.042 5.630 -4.380 1.00 0.00 H new ATOM 0 HB3 ASP A 49 4.234 6.438 -3.052 1.00 0.00 H new ATOM 727 N CYS A 50 2.059 8.455 -4.783 1.00 0.00 N ATOM 728 CA CYS A 50 1.040 9.484 -4.633 1.00 0.00 C ATOM 729 C CYS A 50 0.311 9.395 -3.298 1.00 0.00 C ATOM 730 O CYS A 50 -0.273 8.363 -2.977 1.00 0.00 O ATOM 731 CB CYS A 50 0.091 9.475 -5.822 1.00 0.00 C ATOM 732 SG CYS A 50 0.957 9.684 -7.388 1.00 0.00 S ATOM 0 H CYS A 50 1.710 7.566 -5.142 1.00 0.00 H new ATOM 0 HA CYS A 50 1.544 10.450 -4.622 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.461 8.535 -5.837 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.642 10.273 -5.705 1.00 0.00 H new ATOM 737 N VAL A 51 0.340 10.494 -2.541 1.00 0.00 N ATOM 738 CA VAL A 51 -0.220 10.626 -1.204 1.00 0.00 C ATOM 739 C VAL A 51 -1.463 11.504 -1.258 1.00 0.00 C ATOM 740 O VAL A 51 -1.651 12.251 -2.214 1.00 0.00 O ATOM 741 CB VAL A 51 0.827 11.228 -0.248 1.00 0.00 C ATOM 742 CG1 VAL A 51 2.137 10.430 -0.284 1.00 0.00 C ATOM 743 CG2 VAL A 51 1.125 12.702 -0.551 1.00 0.00 C ATOM 0 H VAL A 51 0.778 11.356 -2.865 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.499 9.641 -0.829 1.00 0.00 H new ATOM 0 HB VAL A 51 0.391 11.169 0.749 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.856 10.880 0.401 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.944 9.400 0.017 1.00 0.00 H new ATOM 0 HG13 VAL A 51 2.543 10.443 -1.295 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.869 13.075 0.153 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.508 12.794 -1.567 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.210 13.286 -0.454 1.00 0.00 H new ATOM 753 N CYS A 52 -2.306 11.447 -0.227 1.00 0.00 N ATOM 754 CA CYS A 52 -3.503 12.277 -0.140 1.00 0.00 C ATOM 755 C CYS A 52 -3.161 13.762 -0.317 1.00 0.00 C ATOM 756 O CYS A 52 -2.167 14.225 0.241 1.00 0.00 O ATOM 757 CB CYS A 52 -4.158 12.088 1.235 1.00 0.00 C ATOM 758 SG CYS A 52 -4.648 10.414 1.707 1.00 0.00 S ATOM 0 H CYS A 52 -2.177 10.824 0.570 1.00 0.00 H new ATOM 0 HA CYS A 52 -4.183 11.972 -0.935 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.466 12.461 1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -5.045 12.721 1.274 1.00 0.00 H new ATOM 763 N GLU A 53 -3.977 14.520 -1.062 1.00 0.00 N ATOM 764 CA GLU A 53 -3.852 15.977 -1.099 1.00 0.00 C ATOM 765 C GLU A 53 -3.900 16.515 0.342 1.00 0.00 C ATOM 766 O GLU A 53 -4.620 15.968 1.173 1.00 0.00 O ATOM 767 CB GLU A 53 -4.962 16.596 -1.973 1.00 0.00 C ATOM 768 CG GLU A 53 -4.554 17.898 -2.677 1.00 0.00 C ATOM 769 CD GLU A 53 -4.208 19.010 -1.695 1.00 0.00 C ATOM 770 OE1 GLU A 53 -5.131 19.442 -0.970 1.00 0.00 O ATOM 771 OE2 GLU A 53 -3.006 19.346 -1.625 1.00 0.00 O ATOM 0 H GLU A 53 -4.727 14.147 -1.644 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.899 16.256 -1.549 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.265 15.868 -2.726 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.834 16.791 -1.349 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.695 17.706 -3.320 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.368 18.228 -3.323 1.00 0.00 H new ATOM 778 N GLU A 54 -3.160 17.589 0.634 1.00 0.00 N ATOM 779 CA GLU A 54 -3.059 18.199 1.956 1.00 0.00 C ATOM 780 C GLU A 54 -4.420 18.492 2.603 1.00 0.00 C ATOM 781 O GLU A 54 -4.552 18.392 3.819 1.00 0.00 O ATOM 782 CB GLU A 54 -2.200 19.470 1.879 1.00 0.00 C ATOM 783 CG GLU A 54 -0.808 19.229 1.269 1.00 0.00 C ATOM 784 CD GLU A 54 -0.056 18.090 1.953 1.00 0.00 C ATOM 785 OE1 GLU A 54 0.261 18.259 3.149 1.00 0.00 O ATOM 786 OE2 GLU A 54 0.178 17.068 1.272 1.00 0.00 O ATOM 0 H GLU A 54 -2.598 18.070 -0.068 1.00 0.00 H new ATOM 0 HA GLU A 54 -2.577 17.469 2.606 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -2.724 20.219 1.285 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.083 19.882 2.881 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.915 19.003 0.208 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.220 20.144 1.343 1.00 0.00 H new ATOM 793 N GLY A 55 -5.438 18.840 1.809 1.00 0.00 N ATOM 794 CA GLY A 55 -6.790 19.065 2.312 1.00 0.00 C ATOM 795 C GLY A 55 -7.471 17.800 2.857 1.00 0.00 C ATOM 796 O GLY A 55 -8.574 17.884 3.403 1.00 0.00 O ATOM 0 H GLY A 55 -5.345 18.972 0.802 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -6.753 19.815 3.102 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -7.401 19.478 1.510 1.00 0.00 H new ATOM 800 N PHE A 56 -6.844 16.631 2.696 1.00 0.00 N ATOM 801 CA PHE A 56 -7.375 15.333 3.062 1.00 0.00 C ATOM 802 C PHE A 56 -6.400 14.600 3.982 1.00 0.00 C ATOM 803 O PHE A 56 -5.205 14.885 3.997 1.00 0.00 O ATOM 804 CB PHE A 56 -7.624 14.523 1.788 1.00 0.00 C ATOM 805 CG PHE A 56 -8.510 15.198 0.757 1.00 0.00 C ATOM 806 CD1 PHE A 56 -9.777 15.693 1.115 1.00 0.00 C ATOM 807 CD2 PHE A 56 -8.051 15.359 -0.562 1.00 0.00 C ATOM 808 CE1 PHE A 56 -10.573 16.355 0.165 1.00 0.00 C ATOM 809 CE2 PHE A 56 -8.850 16.011 -1.517 1.00 0.00 C ATOM 810 CZ PHE A 56 -10.112 16.511 -1.153 1.00 0.00 C ATOM 0 H PHE A 56 -5.911 16.571 2.288 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.314 15.460 3.601 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.663 14.298 1.326 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -8.076 13.570 2.065 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -10.139 15.564 2.124 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -7.080 14.980 -0.843 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -11.540 16.744 0.448 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -8.494 16.128 -2.530 1.00 0.00 H new ATOM 0 HZ PHE A 56 -10.726 17.014 -1.885 1.00 0.00 H new ATOM 820 N TYR A 57 -6.928 13.639 4.738 1.00 0.00 N ATOM 821 CA TYR A 57 -6.209 12.784 5.663 1.00 0.00 C ATOM 822 C TYR A 57 -6.545 11.344 5.302 1.00 0.00 C ATOM 823 O TYR A 57 -7.651 11.068 4.829 1.00 0.00 O ATOM 824 CB TYR A 57 -6.632 13.123 7.099 1.00 0.00 C ATOM 825 CG TYR A 57 -6.234 14.524 7.526 1.00 0.00 C ATOM 826 CD1 TYR A 57 -7.033 15.629 7.175 1.00 0.00 C ATOM 827 CD2 TYR A 57 -4.985 14.737 8.132 1.00 0.00 C ATOM 828 CE1 TYR A 57 -6.576 16.936 7.417 1.00 0.00 C ATOM 829 CE2 TYR A 57 -4.515 16.042 8.347 1.00 0.00 C ATOM 830 CZ TYR A 57 -5.316 17.143 8.003 1.00 0.00 C ATOM 831 OH TYR A 57 -4.900 18.411 8.278 1.00 0.00 O ATOM 0 H TYR A 57 -7.926 13.429 4.715 1.00 0.00 H new ATOM 0 HA TYR A 57 -5.131 12.931 5.597 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -7.713 13.017 7.187 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -6.185 12.401 7.782 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -7.999 15.472 6.719 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -4.383 13.893 8.434 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.194 17.781 7.152 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -3.537 16.199 8.777 1.00 0.00 H new ATOM 0 HH TYR A 57 -4.008 18.382 8.682 1.00 0.00 H new ATOM 841 N ARG A 58 -5.596 10.426 5.500 1.00 0.00 N ATOM 842 CA ARG A 58 -5.850 9.018 5.256 1.00 0.00 C ATOM 843 C ARG A 58 -6.776 8.523 6.367 1.00 0.00 C ATOM 844 O ARG A 58 -6.332 8.128 7.442 1.00 0.00 O ATOM 845 CB ARG A 58 -4.538 8.225 5.072 1.00 0.00 C ATOM 846 CG ARG A 58 -3.657 8.071 6.322 1.00 0.00 C ATOM 847 CD ARG A 58 -3.733 6.646 6.893 1.00 0.00 C ATOM 848 NE ARG A 58 -3.107 6.542 8.220 1.00 0.00 N ATOM 849 CZ ARG A 58 -3.760 6.526 9.393 1.00 0.00 C ATOM 850 NH1 ARG A 58 -5.062 6.819 9.464 1.00 0.00 N ATOM 851 NH2 ARG A 58 -3.091 6.209 10.506 1.00 0.00 N ATOM 0 H ARG A 58 -4.653 10.638 5.827 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.362 8.856 4.308 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.788 7.230 4.704 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -3.949 8.713 4.296 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.623 8.309 6.071 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -3.973 8.786 7.082 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.777 6.340 6.961 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -3.242 5.956 6.207 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.090 6.476 8.252 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.577 7.060 8.617 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.540 6.801 10.365 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -2.097 5.983 10.457 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -3.574 6.193 11.404 1.00 0.00 H new ATOM 865 N ASN A 59 -8.088 8.581 6.130 1.00 0.00 N ATOM 866 CA ASN A 59 -9.074 8.105 7.096 1.00 0.00 C ATOM 867 C ASN A 59 -8.755 6.673 7.526 1.00 0.00 C ATOM 868 O ASN A 59 -8.852 6.334 8.703 1.00 0.00 O ATOM 869 CB ASN A 59 -10.485 8.226 6.524 1.00 0.00 C ATOM 870 CG ASN A 59 -11.536 7.681 7.481 1.00 0.00 C ATOM 871 OD1 ASN A 59 -11.510 7.962 8.672 1.00 0.00 O ATOM 872 ND2 ASN A 59 -12.469 6.887 6.966 1.00 0.00 N ATOM 0 H ASN A 59 -8.492 8.956 5.271 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.027 8.732 7.986 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -10.700 9.272 6.307 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -10.541 7.686 5.579 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -13.192 6.492 7.568 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -12.462 6.672 5.969 1.00 0.00 H new ATOM 879 N LYS A 60 -8.344 5.845 6.560 1.00 0.00 N ATOM 880 CA LYS A 60 -7.797 4.519 6.805 1.00 0.00 C ATOM 881 C LYS A 60 -7.098 4.005 5.542 1.00 0.00 C ATOM 882 O LYS A 60 -5.980 4.425 5.248 1.00 0.00 O ATOM 883 CB LYS A 60 -8.843 3.568 7.428 1.00 0.00 C ATOM 884 CG LYS A 60 -10.295 3.751 6.944 1.00 0.00 C ATOM 885 CD LYS A 60 -11.305 2.985 7.814 1.00 0.00 C ATOM 886 CE LYS A 60 -11.288 3.373 9.304 1.00 0.00 C ATOM 887 NZ LYS A 60 -11.298 4.833 9.519 1.00 0.00 N ATOM 0 H LYS A 60 -8.386 6.088 5.570 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.022 4.571 7.570 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.539 2.541 7.223 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -8.823 3.696 8.510 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -10.546 4.812 6.950 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -10.377 3.410 5.912 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -12.307 3.154 7.419 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -11.104 1.917 7.727 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.154 2.932 9.799 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -10.401 2.948 9.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -11.303 5.034 10.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -10.450 5.253 9.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.148 5.242 9.082 1.00 0.00 H new ATOM 901 N ASP A 61 -7.744 3.125 4.773 1.00 0.00 N ATOM 902 CA ASP A 61 -7.131 2.454 3.628 1.00 0.00 C ATOM 903 C ASP A 61 -7.017 3.415 2.441 1.00 0.00 C ATOM 904 O ASP A 61 -7.782 3.318 1.485 1.00 0.00 O ATOM 905 CB ASP A 61 -7.944 1.200 3.274 1.00 0.00 C ATOM 906 CG ASP A 61 -7.371 0.476 2.058 1.00 0.00 C ATOM 907 OD1 ASP A 61 -6.126 0.370 1.991 1.00 0.00 O ATOM 908 OD2 ASP A 61 -8.190 0.040 1.220 1.00 0.00 O ATOM 0 H ASP A 61 -8.716 2.857 4.930 1.00 0.00 H new ATOM 0 HA ASP A 61 -6.119 2.141 3.885 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -7.957 0.522 4.128 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -8.978 1.482 3.075 1.00 0.00 H new ATOM 913 N ASP A 62 -6.072 4.357 2.524 1.00 0.00 N ATOM 914 CA ASP A 62 -5.921 5.503 1.626 1.00 0.00 C ATOM 915 C ASP A 62 -7.269 6.166 1.319 1.00 0.00 C ATOM 916 O ASP A 62 -7.490 6.727 0.248 1.00 0.00 O ATOM 917 CB ASP A 62 -5.177 5.088 0.345 1.00 0.00 C ATOM 918 CG ASP A 62 -4.640 6.297 -0.418 1.00 0.00 C ATOM 919 OD1 ASP A 62 -3.857 7.053 0.199 1.00 0.00 O ATOM 920 OD2 ASP A 62 -4.996 6.433 -1.608 1.00 0.00 O ATOM 0 H ASP A 62 -5.359 4.339 3.253 1.00 0.00 H new ATOM 0 HA ASP A 62 -5.317 6.255 2.134 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -4.351 4.425 0.603 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.850 4.522 -0.299 1.00 0.00 H new ATOM 925 N LYS A 63 -8.168 6.146 2.305 1.00 0.00 N ATOM 926 CA LYS A 63 -9.447 6.822 2.233 1.00 0.00 C ATOM 927 C LYS A 63 -9.171 8.294 2.532 1.00 0.00 C ATOM 928 O LYS A 63 -9.362 8.772 3.647 1.00 0.00 O ATOM 929 CB LYS A 63 -10.441 6.152 3.194 1.00 0.00 C ATOM 930 CG LYS A 63 -10.735 4.687 2.831 1.00 0.00 C ATOM 931 CD LYS A 63 -11.551 4.521 1.540 1.00 0.00 C ATOM 932 CE LYS A 63 -11.632 3.044 1.136 1.00 0.00 C ATOM 933 NZ LYS A 63 -10.366 2.567 0.546 1.00 0.00 N ATOM 0 H LYS A 63 -8.018 5.651 3.184 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.917 6.753 1.252 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -10.043 6.196 4.208 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -11.374 6.715 3.193 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -9.791 4.152 2.725 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -11.275 4.220 3.654 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.555 4.919 1.685 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -11.092 5.098 0.737 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -11.875 2.441 2.011 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.441 2.907 0.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -10.298 1.535 0.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -10.342 2.807 -0.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -9.565 3.022 1.029 1.00 0.00 H new ATOM 947 N CYS A 64 -8.625 8.975 1.529 1.00 0.00 N ATOM 948 CA CYS A 64 -8.179 10.353 1.606 1.00 0.00 C ATOM 949 C CYS A 64 -9.380 11.293 1.727 1.00 0.00 C ATOM 950 O CYS A 64 -9.913 11.727 0.707 1.00 0.00 O ATOM 951 CB CYS A 64 -7.370 10.683 0.348 1.00 0.00 C ATOM 952 SG CYS A 64 -5.819 9.788 0.114 1.00 0.00 S ATOM 0 H CYS A 64 -8.478 8.562 0.608 1.00 0.00 H new ATOM 0 HA CYS A 64 -7.553 10.486 2.488 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -8.003 10.498 -0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -7.147 11.750 0.358 1.00 0.00 H new ATOM 957 N VAL A 65 -9.794 11.642 2.950 1.00 0.00 N ATOM 958 CA VAL A 65 -10.895 12.576 3.192 1.00 0.00 C ATOM 959 C VAL A 65 -10.539 13.515 4.348 1.00 0.00 C ATOM 960 O VAL A 65 -9.645 13.218 5.134 1.00 0.00 O ATOM 961 CB VAL A 65 -12.224 11.833 3.427 1.00 0.00 C ATOM 962 CG1 VAL A 65 -12.705 11.120 2.157 1.00 0.00 C ATOM 963 CG2 VAL A 65 -12.134 10.815 4.569 1.00 0.00 C ATOM 0 H VAL A 65 -9.370 11.281 3.805 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.042 13.185 2.300 1.00 0.00 H new ATOM 0 HB VAL A 65 -12.945 12.601 3.706 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -13.645 10.607 2.361 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -12.856 11.852 1.364 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -11.956 10.393 1.842 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -13.097 10.320 4.692 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -11.372 10.072 4.335 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -11.869 11.328 5.494 1.00 0.00 H new ATOM 973 N SER A 66 -11.182 14.682 4.421 1.00 0.00 N ATOM 974 CA SER A 66 -10.789 15.745 5.336 1.00 0.00 C ATOM 975 C SER A 66 -10.981 15.369 6.810 1.00 0.00 C ATOM 976 O SER A 66 -11.727 14.449 7.148 1.00 0.00 O ATOM 977 CB SER A 66 -11.543 17.024 4.963 1.00 0.00 C ATOM 978 OG SER A 66 -11.313 17.308 3.596 1.00 0.00 O ATOM 0 H SER A 66 -11.991 14.913 3.844 1.00 0.00 H new ATOM 0 HA SER A 66 -9.718 15.913 5.228 1.00 0.00 H new ATOM 0 HB2 SER A 66 -12.610 16.900 5.148 1.00 0.00 H new ATOM 0 HB3 SER A 66 -11.206 17.855 5.583 1.00 0.00 H new ATOM 0 HG SER A 66 -10.366 17.521 3.461 1.00 0.00 H new ATOM 984 N ALA A 67 -10.316 16.132 7.688 1.00 0.00 N ATOM 985 CA ALA A 67 -10.347 15.963 9.138 1.00 0.00 C ATOM 986 C ALA A 67 -11.781 15.805 9.644 1.00 0.00 C ATOM 987 O ALA A 67 -12.052 14.995 10.523 1.00 0.00 O ATOM 988 CB ALA A 67 -9.670 17.162 9.808 1.00 0.00 C ATOM 0 H ALA A 67 -9.723 16.908 7.394 1.00 0.00 H new ATOM 0 HA ALA A 67 -9.804 15.053 9.395 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -9.694 17.035 10.890 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -8.635 17.229 9.473 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -10.199 18.076 9.538 1.00 0.00 H new ATOM 994 N GLU A 68 -12.701 16.572 9.058 1.00 0.00 N ATOM 995 CA GLU A 68 -14.124 16.508 9.340 1.00 0.00 C ATOM 996 C GLU A 68 -14.650 15.080 9.152 1.00 0.00 C ATOM 997 O GLU A 68 -15.266 14.510 10.050 1.00 0.00 O ATOM 998 CB GLU A 68 -14.861 17.492 8.419 1.00 0.00 C ATOM 999 CG GLU A 68 -14.249 18.901 8.461 1.00 0.00 C ATOM 1000 CD GLU A 68 -15.098 19.886 7.667 1.00 0.00 C ATOM 1001 OE1 GLU A 68 -14.878 19.956 6.438 1.00 0.00 O ATOM 1002 OE2 GLU A 68 -15.955 20.540 8.300 1.00 0.00 O ATOM 0 H GLU A 68 -12.464 17.272 8.355 1.00 0.00 H new ATOM 0 HA GLU A 68 -14.302 16.787 10.378 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -14.835 17.117 7.396 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -15.909 17.545 8.712 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -14.168 19.236 9.495 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -13.238 18.875 8.054 1.00 0.00 H new ATOM 1009 N ASP A 69 -14.398 14.500 7.977 1.00 0.00 N ATOM 1010 CA ASP A 69 -14.861 13.165 7.621 1.00 0.00 C ATOM 1011 C ASP A 69 -14.230 12.146 8.565 1.00 0.00 C ATOM 1012 O ASP A 69 -14.913 11.286 9.114 1.00 0.00 O ATOM 1013 CB ASP A 69 -14.494 12.849 6.168 1.00 0.00 C ATOM 1014 CG ASP A 69 -15.033 13.891 5.195 1.00 0.00 C ATOM 1015 OD1 ASP A 69 -14.294 14.872 4.958 1.00 0.00 O ATOM 1016 OD2 ASP A 69 -16.167 13.689 4.712 1.00 0.00 O ATOM 0 H ASP A 69 -13.859 14.953 7.239 1.00 0.00 H new ATOM 0 HA ASP A 69 -15.946 13.118 7.717 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -13.410 12.794 6.073 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -14.888 11.868 5.901 1.00 0.00 H new ATOM 1021 N CYS A 70 -12.918 12.272 8.764 1.00 0.00 N ATOM 1022 CA CYS A 70 -12.167 11.487 9.738 1.00 0.00 C ATOM 1023 C CYS A 70 -12.848 11.503 11.118 1.00 0.00 C ATOM 1024 O CYS A 70 -13.120 10.449 11.686 1.00 0.00 O ATOM 1025 CB CYS A 70 -10.731 12.016 9.786 1.00 0.00 C ATOM 1026 SG CYS A 70 -9.937 11.951 11.400 1.00 0.00 S ATOM 0 H CYS A 70 -12.340 12.933 8.244 1.00 0.00 H new ATOM 0 HA CYS A 70 -12.144 10.441 9.433 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -10.128 11.445 9.080 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -10.731 13.050 9.442 1.00 0.00 H new ATOM 1031 N GLU A 71 -13.160 12.687 11.648 1.00 0.00 N ATOM 1032 CA GLU A 71 -13.824 12.845 12.936 1.00 0.00 C ATOM 1033 C GLU A 71 -15.214 12.198 12.925 1.00 0.00 C ATOM 1034 O GLU A 71 -15.595 11.499 13.866 1.00 0.00 O ATOM 1035 CB GLU A 71 -13.902 14.340 13.278 1.00 0.00 C ATOM 1036 CG GLU A 71 -12.543 14.909 13.722 1.00 0.00 C ATOM 1037 CD GLU A 71 -12.172 14.581 15.169 1.00 0.00 C ATOM 1038 OE1 GLU A 71 -12.857 13.741 15.788 1.00 0.00 O ATOM 1039 OE2 GLU A 71 -11.195 15.196 15.648 1.00 0.00 O ATOM 0 H GLU A 71 -12.954 13.573 11.186 1.00 0.00 H new ATOM 0 HA GLU A 71 -13.246 12.334 13.706 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -14.257 14.892 12.408 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -14.634 14.491 14.072 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -11.766 14.522 13.062 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -12.556 15.992 13.598 1.00 0.00 H new ATOM 1046 N LEU A 72 -15.984 12.425 11.858 1.00 0.00 N ATOM 1047 CA LEU A 72 -17.276 11.771 11.687 1.00 0.00 C ATOM 1048 C LEU A 72 -17.109 10.245 11.693 1.00 0.00 C ATOM 1049 O LEU A 72 -17.942 9.547 12.269 1.00 0.00 O ATOM 1050 CB LEU A 72 -17.986 12.279 10.424 1.00 0.00 C ATOM 1051 CG LEU A 72 -18.416 13.755 10.530 1.00 0.00 C ATOM 1052 CD1 LEU A 72 -18.749 14.298 9.136 1.00 0.00 C ATOM 1053 CD2 LEU A 72 -19.642 13.938 11.433 1.00 0.00 C ATOM 0 H LEU A 72 -15.731 13.059 11.100 1.00 0.00 H new ATOM 0 HA LEU A 72 -17.916 12.029 12.531 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -17.322 12.160 9.568 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -18.865 11.663 10.235 1.00 0.00 H new ATOM 0 HG LEU A 72 -17.582 14.302 10.970 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -19.053 15.342 9.215 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -17.869 14.223 8.497 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -19.562 13.715 8.703 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -19.907 14.994 11.477 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -20.480 13.370 11.029 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -19.412 13.580 12.436 1.00 0.00 H new ATOM 1065 N ASP A 73 -16.021 9.715 11.120 1.00 0.00 N ATOM 1066 CA ASP A 73 -15.656 8.306 11.257 1.00 0.00 C ATOM 1067 C ASP A 73 -15.091 8.054 12.664 1.00 0.00 C ATOM 1068 O ASP A 73 -13.911 7.751 12.850 1.00 0.00 O ATOM 1069 CB ASP A 73 -14.691 7.876 10.142 1.00 0.00 C ATOM 1070 CG ASP A 73 -14.534 6.356 10.058 1.00 0.00 C ATOM 1071 OD1 ASP A 73 -14.982 5.658 10.993 1.00 0.00 O ATOM 1072 OD2 ASP A 73 -13.988 5.904 9.028 1.00 0.00 O ATOM 0 H ASP A 73 -15.371 10.254 10.549 1.00 0.00 H new ATOM 0 HA ASP A 73 -16.545 7.686 11.143 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -15.054 8.254 9.186 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -13.715 8.330 10.315 1.00 0.00 H new