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 25 LYS NZ :NH3+ 174:sc= 0.113 (180deg=0.0853) USER MOD Set 1.2: A 57 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 12 TYR OH : rot 128:sc= 1.51 USER MOD Set 2.2: A 14 SER OG : rot -33:sc= 1.22 USER MOD Set 2.3: A 48 GLN : amide:sc= 0.74 X(o=3.5,f=3.3) USER MOD Single : A 9 ASN : amide:sc= 0.548 K(o=0.55,f=-0.35) USER MOD Single : A 11 LYS NZ :NH3+ -161:sc= 0.78 (180deg=0.685) USER MOD Single : A 17 SER OG : rot 180:sc= 0.124 USER MOD Single : A 18 LYS NZ :NH3+ 160:sc= 0.808 (180deg=0.476) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 150:sc= 0.427 (180deg=-0.197) USER MOD Single : A 23 LYS NZ :NH3+ -164:sc= 0.998 (180deg=0.796) USER MOD Single : A 47 HIS : no HE2:sc= 0.471 K(o=0.47,f=-3.2!) USER MOD Single : A 59 ASN : amide:sc= 0.951 K(o=0.95,f=-9!) USER MOD Single : A 60 LYS NZ :NH3+ 178:sc= 0.0156 (180deg=0.00721) USER MOD Single : A 63 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0235) USER MOD Single : A 66 SER OG : rot 120:sc= 0.0662 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -3.908 6.660 -5.767 1.00 0.00 N ATOM 84 CA CYS A 6 -4.487 6.871 -4.441 1.00 0.00 C ATOM 85 C CYS A 6 -5.952 7.301 -4.586 1.00 0.00 C ATOM 86 O CYS A 6 -6.537 7.155 -5.659 1.00 0.00 O ATOM 87 CB CYS A 6 -3.645 7.884 -3.649 1.00 0.00 C ATOM 88 SG CYS A 6 -2.024 7.313 -3.092 1.00 0.00 S ATOM 0 HA CYS A 6 -4.474 5.941 -3.873 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.502 8.769 -4.269 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.217 8.196 -2.775 1.00 0.00 H new ATOM 93 N GLY A 7 -6.575 7.831 -3.526 1.00 0.00 N ATOM 94 CA GLY A 7 -7.987 8.184 -3.539 1.00 0.00 C ATOM 95 C GLY A 7 -8.291 9.475 -4.304 1.00 0.00 C ATOM 96 O GLY A 7 -8.915 10.374 -3.745 1.00 0.00 O ATOM 0 H GLY A 7 -6.109 8.024 -2.640 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.553 7.366 -3.985 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.336 8.290 -2.512 1.00 0.00 H new ATOM 100 N GLU A 8 -7.896 9.546 -5.581 1.00 0.00 N ATOM 101 CA GLU A 8 -8.237 10.555 -6.573 1.00 0.00 C ATOM 102 C GLU A 8 -7.779 11.970 -6.203 1.00 0.00 C ATOM 103 O GLU A 8 -6.892 12.517 -6.855 1.00 0.00 O ATOM 104 CB GLU A 8 -9.730 10.458 -6.882 1.00 0.00 C ATOM 105 CG GLU A 8 -10.070 9.144 -7.598 1.00 0.00 C ATOM 106 CD GLU A 8 -11.568 9.031 -7.855 1.00 0.00 C ATOM 107 OE1 GLU A 8 -12.010 9.577 -8.889 1.00 0.00 O ATOM 108 OE2 GLU A 8 -12.244 8.408 -7.007 1.00 0.00 O ATOM 0 H GLU A 8 -7.278 8.836 -5.973 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.676 10.345 -7.483 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.300 10.527 -5.955 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.030 11.301 -7.504 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.531 9.091 -8.544 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.737 8.300 -6.994 1.00 0.00 H new ATOM 115 N ASN A 9 -8.355 12.573 -5.161 1.00 0.00 N ATOM 116 CA ASN A 9 -7.851 13.821 -4.598 1.00 0.00 C ATOM 117 C ASN A 9 -6.575 13.522 -3.802 1.00 0.00 C ATOM 118 O ASN A 9 -6.544 13.559 -2.570 1.00 0.00 O ATOM 119 CB ASN A 9 -8.940 14.599 -3.836 1.00 0.00 C ATOM 120 CG ASN A 9 -9.794 13.792 -2.859 1.00 0.00 C ATOM 121 OD1 ASN A 9 -11.016 13.784 -2.961 1.00 0.00 O ATOM 122 ND2 ASN A 9 -9.175 13.137 -1.889 1.00 0.00 N ATOM 0 H ASN A 9 -9.181 12.209 -4.687 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.572 14.512 -5.394 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -8.460 15.406 -3.283 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.603 15.063 -4.566 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.716 12.609 -1.204 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.157 13.160 -1.827 1.00 0.00 H new ATOM 129 N GLU A 10 -5.523 13.182 -4.550 1.00 0.00 N ATOM 130 CA GLU A 10 -4.206 12.786 -4.083 1.00 0.00 C ATOM 131 C GLU A 10 -3.152 13.795 -4.546 1.00 0.00 C ATOM 132 O GLU A 10 -3.467 14.756 -5.245 1.00 0.00 O ATOM 133 CB GLU A 10 -3.918 11.369 -4.600 1.00 0.00 C ATOM 134 CG GLU A 10 -3.710 11.295 -6.124 1.00 0.00 C ATOM 135 CD GLU A 10 -3.947 9.885 -6.658 1.00 0.00 C ATOM 136 OE1 GLU A 10 -5.131 9.555 -6.877 1.00 0.00 O ATOM 137 OE2 GLU A 10 -2.951 9.142 -6.801 1.00 0.00 O ATOM 0 H GLU A 10 -5.580 13.178 -5.568 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.171 12.776 -2.994 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.028 10.984 -4.102 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.746 10.716 -4.323 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.389 11.990 -6.618 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.696 11.611 -6.369 1.00 0.00 H new ATOM 144 N LYS A 11 -1.897 13.560 -4.167 1.00 0.00 N ATOM 145 CA LYS A 11 -0.749 14.370 -4.528 1.00 0.00 C ATOM 146 C LYS A 11 0.455 13.434 -4.634 1.00 0.00 C ATOM 147 O LYS A 11 0.584 12.508 -3.837 1.00 0.00 O ATOM 148 CB LYS A 11 -0.563 15.435 -3.437 1.00 0.00 C ATOM 149 CG LYS A 11 0.698 16.299 -3.537 1.00 0.00 C ATOM 150 CD LYS A 11 0.731 17.140 -4.817 1.00 0.00 C ATOM 151 CE LYS A 11 2.035 17.941 -4.914 1.00 0.00 C ATOM 152 NZ LYS A 11 3.190 17.075 -5.212 1.00 0.00 N ATOM 0 H LYS A 11 -1.649 12.766 -3.576 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.875 14.882 -5.482 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.431 16.094 -3.451 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.559 14.935 -2.468 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.753 16.959 -2.671 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.578 15.657 -3.505 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.634 16.490 -5.686 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.120 17.821 -4.831 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.939 18.699 -5.692 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.208 18.468 -3.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.069 17.569 -4.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.115 16.195 -4.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.201 16.849 -6.227 1.00 0.00 H new ATOM 166 N TYR A 12 1.332 13.661 -5.614 1.00 0.00 N ATOM 167 CA TYR A 12 2.612 12.972 -5.689 1.00 0.00 C ATOM 168 C TYR A 12 3.443 13.314 -4.451 1.00 0.00 C ATOM 169 O TYR A 12 3.540 14.487 -4.094 1.00 0.00 O ATOM 170 CB TYR A 12 3.357 13.408 -6.957 1.00 0.00 C ATOM 171 CG TYR A 12 4.816 12.994 -6.957 1.00 0.00 C ATOM 172 CD1 TYR A 12 5.158 11.652 -7.201 1.00 0.00 C ATOM 173 CD2 TYR A 12 5.786 13.877 -6.444 1.00 0.00 C ATOM 174 CE1 TYR A 12 6.462 11.197 -6.943 1.00 0.00 C ATOM 175 CE2 TYR A 12 7.075 13.410 -6.139 1.00 0.00 C ATOM 176 CZ TYR A 12 7.411 12.070 -6.383 1.00 0.00 C ATOM 177 OH TYR A 12 8.650 11.610 -6.053 1.00 0.00 O ATOM 0 H TYR A 12 1.172 14.325 -6.372 1.00 0.00 H new ATOM 0 HA TYR A 12 2.448 11.895 -5.727 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.863 12.978 -7.828 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.292 14.492 -7.056 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.416 10.969 -7.588 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.538 14.916 -6.285 1.00 0.00 H new ATOM 0 HE1 TYR A 12 6.735 10.178 -7.175 1.00 0.00 H new ATOM 0 HE2 TYR A 12 7.807 14.082 -5.717 1.00 0.00 H new ATOM 0 HH TYR A 12 9.331 12.185 -6.459 1.00 0.00 H new ATOM 187 N ASP A 13 4.089 12.325 -3.831 1.00 0.00 N ATOM 188 CA ASP A 13 5.018 12.568 -2.740 1.00 0.00 C ATOM 189 C ASP A 13 6.178 11.583 -2.818 1.00 0.00 C ATOM 190 O ASP A 13 5.983 10.381 -3.010 1.00 0.00 O ATOM 191 CB ASP A 13 4.294 12.451 -1.396 1.00 0.00 C ATOM 192 CG ASP A 13 5.231 12.655 -0.207 1.00 0.00 C ATOM 193 OD1 ASP A 13 6.152 13.491 -0.339 1.00 0.00 O ATOM 194 OD2 ASP A 13 5.011 11.970 0.814 1.00 0.00 O ATOM 0 H ASP A 13 3.980 11.340 -4.074 1.00 0.00 H new ATOM 0 HA ASP A 13 5.416 13.579 -2.826 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.492 13.188 -1.353 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.828 11.469 -1.323 1.00 0.00 H new ATOM 199 N SER A 14 7.393 12.086 -2.607 1.00 0.00 N ATOM 200 CA SER A 14 8.596 11.279 -2.533 1.00 0.00 C ATOM 201 C SER A 14 8.690 10.539 -1.190 1.00 0.00 C ATOM 202 O SER A 14 9.764 10.528 -0.594 1.00 0.00 O ATOM 203 CB SER A 14 9.810 12.196 -2.735 1.00 0.00 C ATOM 204 OG SER A 14 9.648 12.989 -3.900 1.00 0.00 O ATOM 0 H SER A 14 7.565 13.083 -2.481 1.00 0.00 H new ATOM 0 HA SER A 14 8.570 10.520 -3.314 1.00 0.00 H new ATOM 0 HB2 SER A 14 9.935 12.840 -1.865 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.716 11.596 -2.820 1.00 0.00 H new ATOM 0 HG SER A 14 9.147 12.483 -4.573 1.00 0.00 H new ATOM 210 N CYS A 15 7.598 9.931 -0.703 1.00 0.00 N ATOM 211 CA CYS A 15 7.609 9.200 0.563 1.00 0.00 C ATOM 212 C CYS A 15 6.376 8.308 0.732 1.00 0.00 C ATOM 213 O CYS A 15 5.434 8.636 1.447 1.00 0.00 O ATOM 214 CB CYS A 15 7.806 10.123 1.777 1.00 0.00 C ATOM 215 SG CYS A 15 8.649 9.335 3.186 1.00 0.00 S ATOM 0 H CYS A 15 6.693 9.934 -1.174 1.00 0.00 H new ATOM 0 HA CYS A 15 8.478 8.543 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.381 10.996 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.832 10.484 2.107 1.00 0.00 H new ATOM 220 N GLY A 16 6.408 7.134 0.109 1.00 0.00 N ATOM 221 CA GLY A 16 5.436 6.078 0.326 1.00 0.00 C ATOM 222 C GLY A 16 4.121 6.328 -0.400 1.00 0.00 C ATOM 223 O GLY A 16 3.858 7.416 -0.904 1.00 0.00 O ATOM 0 H GLY A 16 7.126 6.889 -0.573 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.856 5.130 -0.009 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.243 5.982 1.395 1.00 0.00 H new ATOM 227 N SER A 17 3.273 5.298 -0.406 1.00 0.00 N ATOM 228 CA SER A 17 1.918 5.303 -0.933 1.00 0.00 C ATOM 229 C SER A 17 0.913 5.915 0.054 1.00 0.00 C ATOM 230 O SER A 17 -0.290 5.909 -0.210 1.00 0.00 O ATOM 231 CB SER A 17 1.579 3.839 -1.231 1.00 0.00 C ATOM 232 OG SER A 17 2.095 3.018 -0.193 1.00 0.00 O ATOM 0 H SER A 17 3.533 4.390 -0.021 1.00 0.00 H new ATOM 0 HA SER A 17 1.856 5.922 -1.828 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.499 3.712 -1.308 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.004 3.543 -2.190 1.00 0.00 H new ATOM 0 HG SER A 17 1.879 2.081 -0.379 1.00 0.00 H new ATOM 238 N LYS A 18 1.384 6.370 1.223 1.00 0.00 N ATOM 239 CA LYS A 18 0.539 6.799 2.330 1.00 0.00 C ATOM 240 C LYS A 18 1.222 7.849 3.203 1.00 0.00 C ATOM 241 O LYS A 18 0.575 8.807 3.619 1.00 0.00 O ATOM 242 CB LYS A 18 0.167 5.607 3.233 1.00 0.00 C ATOM 243 CG LYS A 18 -0.606 4.497 2.510 1.00 0.00 C ATOM 244 CD LYS A 18 -1.031 3.357 3.449 1.00 0.00 C ATOM 245 CE LYS A 18 -2.041 3.764 4.531 1.00 0.00 C ATOM 246 NZ LYS A 18 -3.254 4.364 3.949 1.00 0.00 N ATOM 0 H LYS A 18 2.381 6.449 1.423 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.354 7.231 1.878 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.079 5.185 3.655 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.433 5.970 4.068 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.492 4.924 2.041 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.014 4.091 1.710 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.462 2.553 2.852 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.142 2.953 3.934 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.315 2.889 5.120 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.576 4.475 5.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.031 4.315 4.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.068 5.358 3.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.521 3.843 3.089 1.00 0.00 H new ATOM 260 N GLU A 19 2.511 7.661 3.520 1.00 0.00 N ATOM 261 CA GLU A 19 3.307 8.392 4.517 1.00 0.00 C ATOM 262 C GLU A 19 2.663 8.565 5.912 1.00 0.00 C ATOM 263 O GLU A 19 3.366 8.892 6.865 1.00 0.00 O ATOM 264 CB GLU A 19 3.657 9.777 3.939 1.00 0.00 C ATOM 265 CG GLU A 19 5.096 10.236 4.222 1.00 0.00 C ATOM 266 CD GLU A 19 5.444 10.439 5.692 1.00 0.00 C ATOM 267 OE1 GLU A 19 4.885 11.387 6.285 1.00 0.00 O ATOM 268 OE2 GLU A 19 6.274 9.647 6.192 1.00 0.00 O ATOM 0 H GLU A 19 3.064 6.943 3.053 1.00 0.00 H new ATOM 0 HA GLU A 19 4.186 7.774 4.699 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.500 9.758 2.861 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.966 10.514 4.349 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.782 9.500 3.803 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.270 11.173 3.693 1.00 0.00 H new ATOM 275 N CYS A 20 1.365 8.295 6.097 1.00 0.00 N ATOM 276 CA CYS A 20 0.609 8.628 7.295 1.00 0.00 C ATOM 277 C CYS A 20 0.909 10.057 7.756 1.00 0.00 C ATOM 278 O CYS A 20 0.850 10.352 8.947 1.00 0.00 O ATOM 279 CB CYS A 20 0.909 7.579 8.373 1.00 0.00 C ATOM 280 SG CYS A 20 0.146 5.963 8.104 1.00 0.00 S ATOM 0 H CYS A 20 0.801 7.824 5.390 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.460 8.604 7.083 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.989 7.447 8.439 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.576 7.965 9.336 1.00 0.00 H new ATOM 0 HG CYS A 20 0.472 5.162 9.075 1.00 0.00 H new ATOM 285 N ASP A 21 1.173 10.949 6.789 1.00 0.00 N ATOM 286 CA ASP A 21 1.520 12.342 7.026 1.00 0.00 C ATOM 287 C ASP A 21 0.332 13.018 7.709 1.00 0.00 C ATOM 288 O ASP A 21 0.373 13.301 8.902 1.00 0.00 O ATOM 289 CB ASP A 21 1.915 13.011 5.696 1.00 0.00 C ATOM 290 CG ASP A 21 2.073 14.520 5.857 1.00 0.00 C ATOM 291 OD1 ASP A 21 2.844 14.920 6.755 1.00 0.00 O ATOM 292 OD2 ASP A 21 1.408 15.247 5.088 1.00 0.00 O ATOM 0 H ASP A 21 1.148 10.707 5.799 1.00 0.00 H new ATOM 0 HA ASP A 21 2.384 12.434 7.685 1.00 0.00 H new ATOM 0 HB2 ASP A 21 2.850 12.582 5.335 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.156 12.802 4.942 1.00 0.00 H new ATOM 297 N LYS A 22 -0.750 13.243 6.961 1.00 0.00 N ATOM 298 CA LYS A 22 -2.021 13.666 7.528 1.00 0.00 C ATOM 299 C LYS A 22 -2.854 12.416 7.821 1.00 0.00 C ATOM 300 O LYS A 22 -3.940 12.242 7.271 1.00 0.00 O ATOM 301 CB LYS A 22 -2.725 14.646 6.582 1.00 0.00 C ATOM 302 CG LYS A 22 -1.918 15.940 6.439 1.00 0.00 C ATOM 303 CD LYS A 22 -2.654 16.913 5.510 1.00 0.00 C ATOM 304 CE LYS A 22 -1.954 18.273 5.442 1.00 0.00 C ATOM 305 NZ LYS A 22 -0.556 18.146 4.998 1.00 0.00 N ATOM 0 H LYS A 22 -0.764 13.136 5.947 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.872 14.204 8.464 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.855 14.184 5.604 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.721 14.873 6.962 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.772 16.398 7.417 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.928 15.720 6.039 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.715 16.485 4.509 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.677 17.048 5.861 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.495 18.927 4.758 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.982 18.746 6.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.274 19.008 4.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.060 18.015 5.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.466 17.325 4.366 1.00 0.00 H new ATOM 319 N LYS A 23 -2.353 11.518 8.671 1.00 0.00 N ATOM 320 CA LYS A 23 -3.146 10.393 9.137 1.00 0.00 C ATOM 321 C LYS A 23 -4.274 10.947 10.009 1.00 0.00 C ATOM 322 O LYS A 23 -4.029 11.833 10.828 1.00 0.00 O ATOM 323 CB LYS A 23 -2.220 9.398 9.852 1.00 0.00 C ATOM 324 CG LYS A 23 -2.935 8.147 10.369 1.00 0.00 C ATOM 325 CD LYS A 23 -3.355 8.330 11.829 1.00 0.00 C ATOM 326 CE LYS A 23 -4.301 7.199 12.244 1.00 0.00 C ATOM 327 NZ LYS A 23 -4.835 7.418 13.599 1.00 0.00 N ATOM 0 H LYS A 23 -1.405 11.552 9.046 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.614 9.838 8.324 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.429 9.095 9.166 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.739 9.902 10.690 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.813 7.944 9.755 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.277 7.283 10.280 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.475 8.334 12.472 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.848 9.294 11.957 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.124 7.131 11.533 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.771 6.247 12.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.243 6.532 13.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.067 7.726 14.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.572 8.151 13.567 1.00 0.00 H new ATOM 341 N CYS A 24 -5.507 10.456 9.835 1.00 0.00 N ATOM 342 CA CYS A 24 -6.620 10.829 10.704 1.00 0.00 C ATOM 343 C CYS A 24 -6.324 10.448 12.162 1.00 0.00 C ATOM 344 O CYS A 24 -6.608 9.340 12.609 1.00 0.00 O ATOM 345 CB CYS A 24 -7.918 10.199 10.213 1.00 0.00 C ATOM 346 SG CYS A 24 -9.256 10.481 11.386 1.00 0.00 S ATOM 0 H CYS A 24 -5.755 9.798 9.097 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.742 11.912 10.666 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.186 10.618 9.243 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.775 9.128 10.069 1.00 0.00 H new ATOM 351 N LYS A 25 -5.701 11.380 12.881 1.00 0.00 N ATOM 352 CA LYS A 25 -5.108 11.224 14.203 1.00 0.00 C ATOM 353 C LYS A 25 -6.068 10.948 15.373 1.00 0.00 C ATOM 354 O LYS A 25 -6.025 11.642 16.387 1.00 0.00 O ATOM 355 CB LYS A 25 -4.163 12.413 14.464 1.00 0.00 C ATOM 356 CG LYS A 25 -4.683 13.812 14.084 1.00 0.00 C ATOM 357 CD LYS A 25 -5.982 14.171 14.816 1.00 0.00 C ATOM 358 CE LYS A 25 -6.444 15.601 14.514 1.00 0.00 C ATOM 359 NZ LYS A 25 -6.807 15.777 13.096 1.00 0.00 N ATOM 0 H LYS A 25 -5.591 12.330 12.528 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.549 10.289 14.173 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.912 12.421 15.525 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.236 12.236 13.919 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.921 14.556 14.316 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.852 13.854 13.008 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.765 13.470 14.527 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.834 14.059 15.890 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.302 15.845 15.141 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.650 16.301 14.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.209 16.726 12.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.958 15.670 12.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.510 15.060 12.826 1.00 0.00 H new ATOM 615 N VAL A 43 5.455 4.204 7.697 1.00 0.00 N ATOM 616 CA VAL A 43 5.606 3.273 6.582 1.00 0.00 C ATOM 617 C VAL A 43 7.071 3.223 6.118 1.00 0.00 C ATOM 618 O VAL A 43 7.508 4.070 5.345 1.00 0.00 O ATOM 619 CB VAL A 43 4.634 3.597 5.428 1.00 0.00 C ATOM 620 CG1 VAL A 43 3.231 3.070 5.748 1.00 0.00 C ATOM 621 CG2 VAL A 43 4.535 5.091 5.084 1.00 0.00 C ATOM 0 HA VAL A 43 5.337 2.276 6.932 1.00 0.00 H new ATOM 0 HB VAL A 43 5.052 3.098 4.554 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.557 3.306 4.925 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.271 1.989 5.886 1.00 0.00 H new ATOM 0 HG13 VAL A 43 2.866 3.539 6.662 1.00 0.00 H new ATOM 0 HG21 VAL A 43 3.831 5.230 4.263 1.00 0.00 H new ATOM 0 HG22 VAL A 43 4.187 5.643 5.957 1.00 0.00 H new ATOM 0 HG23 VAL A 43 5.516 5.462 4.787 1.00 0.00 H new ATOM 631 N ARG A 44 7.825 2.216 6.578 1.00 0.00 N ATOM 632 CA ARG A 44 9.231 2.023 6.236 1.00 0.00 C ATOM 633 C ARG A 44 9.452 2.072 4.722 1.00 0.00 C ATOM 634 O ARG A 44 10.432 2.648 4.254 1.00 0.00 O ATOM 635 CB ARG A 44 9.745 0.682 6.782 1.00 0.00 C ATOM 636 CG ARG A 44 9.908 0.637 8.312 1.00 0.00 C ATOM 637 CD ARG A 44 8.889 -0.281 8.998 1.00 0.00 C ATOM 638 NE ARG A 44 7.585 0.374 9.142 1.00 0.00 N ATOM 639 CZ ARG A 44 6.416 -0.232 9.380 1.00 0.00 C ATOM 640 NH1 ARG A 44 6.321 -1.566 9.413 1.00 0.00 N ATOM 641 NH2 ARG A 44 5.339 0.524 9.600 1.00 0.00 N ATOM 0 H ARG A 44 7.463 1.502 7.210 1.00 0.00 H new ATOM 0 HA ARG A 44 9.789 2.839 6.696 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.057 -0.107 6.479 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.707 0.461 6.320 1.00 0.00 H new ATOM 0 HG2 ARG A 44 10.915 0.298 8.554 1.00 0.00 H new ATOM 0 HG3 ARG A 44 9.807 1.646 8.712 1.00 0.00 H new ATOM 0 HD2 ARG A 44 8.775 -1.197 8.418 1.00 0.00 H new ATOM 0 HD3 ARG A 44 9.262 -0.570 9.980 1.00 0.00 H new ATOM 0 HE ARG A 44 7.567 1.390 9.052 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.149 -2.140 9.255 1.00 0.00 H new ATOM 0 HH12 ARG A 44 5.421 -2.009 9.596 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.418 1.541 9.584 1.00 0.00 H new ATOM 0 HH22 ARG A 44 4.437 0.085 9.784 1.00 0.00 H new ATOM 655 N VAL A 45 8.543 1.465 3.954 1.00 0.00 N ATOM 656 CA VAL A 45 8.583 1.440 2.496 1.00 0.00 C ATOM 657 C VAL A 45 8.215 2.810 1.905 1.00 0.00 C ATOM 658 O VAL A 45 7.329 2.916 1.058 1.00 0.00 O ATOM 659 CB VAL A 45 7.686 0.301 1.963 1.00 0.00 C ATOM 660 CG1 VAL A 45 8.296 -1.063 2.312 1.00 0.00 C ATOM 661 CG2 VAL A 45 6.243 0.353 2.493 1.00 0.00 C ATOM 0 H VAL A 45 7.742 0.967 4.341 1.00 0.00 H new ATOM 0 HA VAL A 45 9.603 1.234 2.171 1.00 0.00 H new ATOM 0 HB VAL A 45 7.639 0.440 0.883 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.654 -1.857 1.931 1.00 0.00 H new ATOM 0 HG12 VAL A 45 9.284 -1.146 1.859 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.384 -1.156 3.394 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.672 -0.477 2.076 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.252 0.278 3.580 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.781 1.295 2.198 1.00 0.00 H new ATOM 671 N CYS A 46 8.913 3.873 2.312 1.00 0.00 N ATOM 672 CA CYS A 46 8.593 5.239 1.911 1.00 0.00 C ATOM 673 C CYS A 46 9.163 5.533 0.515 1.00 0.00 C ATOM 674 O CYS A 46 9.827 6.542 0.297 1.00 0.00 O ATOM 675 CB CYS A 46 9.042 6.241 2.993 1.00 0.00 C ATOM 676 SG CYS A 46 7.780 7.455 3.473 1.00 0.00 S ATOM 0 H CYS A 46 9.720 3.806 2.932 1.00 0.00 H new ATOM 0 HA CYS A 46 7.512 5.355 1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 46 9.348 5.685 3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.921 6.775 2.632 1.00 0.00 H new ATOM 681 N HIS A 47 8.906 4.650 -0.455 1.00 0.00 N ATOM 682 CA HIS A 47 9.313 4.864 -1.839 1.00 0.00 C ATOM 683 C HIS A 47 8.400 5.919 -2.452 1.00 0.00 C ATOM 684 O HIS A 47 7.220 5.964 -2.122 1.00 0.00 O ATOM 685 CB HIS A 47 9.234 3.555 -2.636 1.00 0.00 C ATOM 686 CG HIS A 47 7.837 2.995 -2.768 1.00 0.00 C ATOM 687 ND1 HIS A 47 6.827 3.492 -3.568 1.00 0.00 N ATOM 688 CD2 HIS A 47 7.330 1.932 -2.070 1.00 0.00 C ATOM 689 CE1 HIS A 47 5.738 2.736 -3.342 1.00 0.00 C ATOM 690 NE2 HIS A 47 5.994 1.772 -2.444 1.00 0.00 N ATOM 0 H HIS A 47 8.412 3.771 -0.300 1.00 0.00 H new ATOM 0 HA HIS A 47 10.347 5.206 -1.869 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.641 3.724 -3.633 1.00 0.00 H new ATOM 0 HB3 HIS A 47 9.868 2.810 -2.155 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.894 4.283 -4.209 1.00 0.00 H new ATOM 0 HD2 HIS A 47 7.868 1.325 -1.357 1.00 0.00 H new ATOM 0 HE1 HIS A 47 4.782 2.885 -3.821 1.00 0.00 H new ATOM 698 N GLN A 48 8.911 6.763 -3.345 1.00 0.00 N ATOM 699 CA GLN A 48 8.082 7.762 -4.006 1.00 0.00 C ATOM 700 C GLN A 48 6.805 7.146 -4.588 1.00 0.00 C ATOM 701 O GLN A 48 6.846 6.023 -5.101 1.00 0.00 O ATOM 702 CB GLN A 48 8.894 8.505 -5.070 1.00 0.00 C ATOM 703 CG GLN A 48 9.318 7.628 -6.257 1.00 0.00 C ATOM 704 CD GLN A 48 10.304 8.329 -7.190 1.00 0.00 C ATOM 705 OE1 GLN A 48 11.182 7.687 -7.754 1.00 0.00 O ATOM 706 NE2 GLN A 48 10.189 9.643 -7.368 1.00 0.00 N ATOM 0 H GLN A 48 9.892 6.774 -3.625 1.00 0.00 H new ATOM 0 HA GLN A 48 7.761 8.487 -3.258 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.305 9.343 -5.443 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.786 8.925 -4.605 1.00 0.00 H new ATOM 0 HG2 GLN A 48 9.770 6.710 -5.881 1.00 0.00 H new ATOM 0 HG3 GLN A 48 8.433 7.338 -6.823 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.451 10.160 -6.889 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.839 10.133 -7.983 1.00 0.00 H new ATOM 715 N ASP A 49 5.676 7.856 -4.475 1.00 0.00 N ATOM 716 CA ASP A 49 4.374 7.378 -4.926 1.00 0.00 C ATOM 717 C ASP A 49 3.358 8.529 -4.834 1.00 0.00 C ATOM 718 O ASP A 49 3.751 9.696 -4.860 1.00 0.00 O ATOM 719 CB ASP A 49 3.950 6.153 -4.094 1.00 0.00 C ATOM 720 CG ASP A 49 3.012 5.236 -4.867 1.00 0.00 C ATOM 721 OD1 ASP A 49 3.525 4.372 -5.609 1.00 0.00 O ATOM 722 OD2 ASP A 49 1.787 5.434 -4.724 1.00 0.00 O ATOM 0 H ASP A 49 5.646 8.788 -4.062 1.00 0.00 H new ATOM 0 HA ASP A 49 4.423 7.057 -5.966 1.00 0.00 H new ATOM 0 HB2 ASP A 49 4.836 5.595 -3.793 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.459 6.488 -3.180 1.00 0.00 H new ATOM 727 N CYS A 50 2.066 8.214 -4.714 1.00 0.00 N ATOM 728 CA CYS A 50 0.996 9.154 -4.405 1.00 0.00 C ATOM 729 C CYS A 50 0.713 9.092 -2.910 1.00 0.00 C ATOM 730 O CYS A 50 0.932 8.060 -2.280 1.00 0.00 O ATOM 731 CB CYS A 50 -0.275 8.795 -5.184 1.00 0.00 C ATOM 732 SG CYS A 50 -0.938 7.142 -4.854 1.00 0.00 S ATOM 0 H CYS A 50 1.728 7.259 -4.835 1.00 0.00 H new ATOM 0 HA CYS A 50 1.303 10.160 -4.691 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.045 9.531 -4.952 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.065 8.879 -6.250 1.00 0.00 H new ATOM 737 N VAL A 51 0.209 10.189 -2.351 1.00 0.00 N ATOM 738 CA VAL A 51 -0.242 10.299 -0.976 1.00 0.00 C ATOM 739 C VAL A 51 -1.508 11.160 -0.995 1.00 0.00 C ATOM 740 O VAL A 51 -1.740 11.907 -1.945 1.00 0.00 O ATOM 741 CB VAL A 51 0.888 10.912 -0.121 1.00 0.00 C ATOM 742 CG1 VAL A 51 0.436 11.300 1.292 1.00 0.00 C ATOM 743 CG2 VAL A 51 2.053 9.924 0.014 1.00 0.00 C ATOM 0 H VAL A 51 0.101 11.060 -2.870 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.478 9.332 -0.532 1.00 0.00 H new ATOM 0 HB VAL A 51 1.195 11.818 -0.644 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.278 11.724 1.840 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -0.364 12.037 1.228 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.073 10.415 1.814 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.841 10.371 0.620 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.702 9.010 0.493 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.445 9.687 -0.975 1.00 0.00 H new ATOM 753 N CYS A 52 -2.336 11.041 0.043 1.00 0.00 N ATOM 754 CA CYS A 52 -3.468 11.922 0.300 1.00 0.00 C ATOM 755 C CYS A 52 -3.044 13.390 0.174 1.00 0.00 C ATOM 756 O CYS A 52 -2.057 13.813 0.770 1.00 0.00 O ATOM 757 CB CYS A 52 -4.072 11.541 1.658 1.00 0.00 C ATOM 758 SG CYS A 52 -4.801 12.819 2.701 1.00 0.00 S ATOM 0 H CYS A 52 -2.232 10.309 0.745 1.00 0.00 H new ATOM 0 HA CYS A 52 -4.253 11.797 -0.446 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -4.843 10.792 1.473 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -3.288 11.055 2.238 1.00 0.00 H new ATOM 763 N GLU A 53 -3.765 14.135 -0.673 1.00 0.00 N ATOM 764 CA GLU A 53 -3.486 15.518 -1.012 1.00 0.00 C ATOM 765 C GLU A 53 -3.191 16.372 0.223 1.00 0.00 C ATOM 766 O GLU A 53 -3.920 16.334 1.217 1.00 0.00 O ATOM 767 CB GLU A 53 -4.654 16.076 -1.835 1.00 0.00 C ATOM 768 CG GLU A 53 -4.420 17.508 -2.336 1.00 0.00 C ATOM 769 CD GLU A 53 -5.553 18.003 -3.235 1.00 0.00 C ATOM 770 OE1 GLU A 53 -6.477 17.204 -3.504 1.00 0.00 O ATOM 771 OE2 GLU A 53 -5.476 19.185 -3.632 1.00 0.00 O ATOM 0 H GLU A 53 -4.587 13.769 -1.154 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.578 15.555 -1.614 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.829 15.424 -2.691 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.559 16.055 -1.228 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.319 18.177 -1.481 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.480 17.549 -2.886 1.00 0.00 H new ATOM 778 N GLU A 54 -2.126 17.175 0.112 1.00 0.00 N ATOM 779 CA GLU A 54 -1.688 18.138 1.108 1.00 0.00 C ATOM 780 C GLU A 54 -2.791 19.187 1.288 1.00 0.00 C ATOM 781 O GLU A 54 -2.750 20.262 0.697 1.00 0.00 O ATOM 782 CB GLU A 54 -0.340 18.728 0.650 1.00 0.00 C ATOM 783 CG GLU A 54 0.472 19.383 1.775 1.00 0.00 C ATOM 784 CD GLU A 54 -0.153 20.670 2.307 1.00 0.00 C ATOM 785 OE1 GLU A 54 0.088 21.722 1.677 1.00 0.00 O ATOM 786 OE2 GLU A 54 -0.849 20.574 3.341 1.00 0.00 O ATOM 0 H GLU A 54 -1.526 17.165 -0.713 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.523 17.682 2.084 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.257 17.935 0.200 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.525 19.468 -0.128 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.578 18.674 2.596 1.00 0.00 H new ATOM 0 HG3 GLU A 54 1.476 19.600 1.409 1.00 0.00 H new ATOM 793 N GLY A 55 -3.803 18.828 2.072 1.00 0.00 N ATOM 794 CA GLY A 55 -5.034 19.579 2.202 1.00 0.00 C ATOM 795 C GLY A 55 -6.006 18.865 3.136 1.00 0.00 C ATOM 796 O GLY A 55 -6.669 19.530 3.931 1.00 0.00 O ATOM 0 H GLY A 55 -3.783 17.985 2.646 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -4.819 20.576 2.587 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -5.492 19.708 1.221 1.00 0.00 H new ATOM 800 N PHE A 56 -6.097 17.528 3.061 1.00 0.00 N ATOM 801 CA PHE A 56 -7.045 16.769 3.873 1.00 0.00 C ATOM 802 C PHE A 56 -6.332 15.595 4.546 1.00 0.00 C ATOM 803 O PHE A 56 -5.119 15.459 4.414 1.00 0.00 O ATOM 804 CB PHE A 56 -8.250 16.335 3.024 1.00 0.00 C ATOM 805 CG PHE A 56 -8.636 17.283 1.905 1.00 0.00 C ATOM 806 CD1 PHE A 56 -9.504 18.360 2.163 1.00 0.00 C ATOM 807 CD2 PHE A 56 -8.072 17.131 0.624 1.00 0.00 C ATOM 808 CE1 PHE A 56 -9.830 19.262 1.135 1.00 0.00 C ATOM 809 CE2 PHE A 56 -8.409 18.025 -0.406 1.00 0.00 C ATOM 810 CZ PHE A 56 -9.289 19.091 -0.151 1.00 0.00 C ATOM 0 H PHE A 56 -5.522 16.955 2.444 1.00 0.00 H new ATOM 0 HA PHE A 56 -7.439 17.401 4.669 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -8.034 15.358 2.591 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -9.109 16.209 3.682 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -9.920 18.494 3.151 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -7.379 16.325 0.433 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -10.497 20.088 1.334 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -7.992 17.893 -1.394 1.00 0.00 H new ATOM 0 HZ PHE A 56 -9.549 19.778 -0.943 1.00 0.00 H new ATOM 820 N TYR A 57 -7.073 14.765 5.284 1.00 0.00 N ATOM 821 CA TYR A 57 -6.538 13.666 6.073 1.00 0.00 C ATOM 822 C TYR A 57 -6.859 12.329 5.431 1.00 0.00 C ATOM 823 O TYR A 57 -7.970 12.125 4.945 1.00 0.00 O ATOM 824 CB TYR A 57 -7.122 13.700 7.490 1.00 0.00 C ATOM 825 CG TYR A 57 -6.620 14.843 8.348 1.00 0.00 C ATOM 826 CD1 TYR A 57 -7.196 16.122 8.234 1.00 0.00 C ATOM 827 CD2 TYR A 57 -5.579 14.623 9.269 1.00 0.00 C ATOM 828 CE1 TYR A 57 -6.733 17.176 9.041 1.00 0.00 C ATOM 829 CE2 TYR A 57 -5.115 15.678 10.072 1.00 0.00 C ATOM 830 CZ TYR A 57 -5.692 16.953 9.959 1.00 0.00 C ATOM 831 OH TYR A 57 -5.271 17.955 10.780 1.00 0.00 O ATOM 0 H TYR A 57 -8.088 14.846 5.347 1.00 0.00 H new ATOM 0 HA TYR A 57 -5.455 13.783 6.119 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.208 13.764 7.421 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -6.889 12.759 7.988 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -7.994 16.294 7.527 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.136 13.642 9.359 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.177 18.157 8.956 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.314 15.508 10.777 1.00 0.00 H new ATOM 0 HH TYR A 57 -4.545 17.627 11.351 1.00 0.00 H new ATOM 841 N ARG A 58 -5.899 11.400 5.451 1.00 0.00 N ATOM 842 CA ARG A 58 -6.215 10.041 5.073 1.00 0.00 C ATOM 843 C ARG A 58 -6.994 9.433 6.233 1.00 0.00 C ATOM 844 O ARG A 58 -6.469 9.246 7.333 1.00 0.00 O ATOM 845 CB ARG A 58 -5.021 9.198 4.593 1.00 0.00 C ATOM 846 CG ARG A 58 -3.719 9.180 5.404 1.00 0.00 C ATOM 847 CD ARG A 58 -3.440 7.800 6.019 1.00 0.00 C ATOM 848 NE ARG A 58 -4.450 7.434 7.015 1.00 0.00 N ATOM 849 CZ ARG A 58 -4.548 6.253 7.636 1.00 0.00 C ATOM 850 NH1 ARG A 58 -3.658 5.286 7.391 1.00 0.00 N ATOM 851 NH2 ARG A 58 -5.547 6.051 8.502 1.00 0.00 N ATOM 0 H ARG A 58 -4.929 11.566 5.718 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.828 10.050 4.172 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.365 8.167 4.509 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.771 9.533 3.586 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.887 9.464 4.760 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -3.776 9.925 6.197 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.418 7.048 5.230 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.454 7.802 6.485 1.00 0.00 H new ATOM 0 HE ARG A 58 -5.141 8.144 7.257 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -2.900 5.447 6.728 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -3.737 4.387 7.867 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -6.223 6.793 8.683 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.633 5.155 8.982 1.00 0.00 H new ATOM 865 N ASN A 59 -8.278 9.188 5.988 1.00 0.00 N ATOM 866 CA ASN A 59 -9.123 8.416 6.885 1.00 0.00 C ATOM 867 C ASN A 59 -8.482 7.061 7.217 1.00 0.00 C ATOM 868 O ASN A 59 -8.173 6.788 8.373 1.00 0.00 O ATOM 869 CB ASN A 59 -10.538 8.255 6.304 1.00 0.00 C ATOM 870 CG ASN A 59 -10.622 7.625 4.908 1.00 0.00 C ATOM 871 OD1 ASN A 59 -9.623 7.438 4.217 1.00 0.00 O ATOM 872 ND2 ASN A 59 -11.821 7.241 4.490 1.00 0.00 N ATOM 0 H ASN A 59 -8.762 9.523 5.155 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.218 8.965 7.822 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -11.125 7.646 6.992 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -11.008 9.238 6.267 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -11.923 6.784 3.584 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -12.641 7.403 5.075 1.00 0.00 H new ATOM 879 N LYS A 60 -8.279 6.221 6.201 1.00 0.00 N ATOM 880 CA LYS A 60 -7.884 4.827 6.301 1.00 0.00 C ATOM 881 C LYS A 60 -7.076 4.460 5.052 1.00 0.00 C ATOM 882 O LYS A 60 -5.863 4.663 5.011 1.00 0.00 O ATOM 883 CB LYS A 60 -9.123 3.934 6.528 1.00 0.00 C ATOM 884 CG LYS A 60 -10.417 4.421 5.843 1.00 0.00 C ATOM 885 CD LYS A 60 -11.483 3.317 5.761 1.00 0.00 C ATOM 886 CE LYS A 60 -11.962 2.808 7.129 1.00 0.00 C ATOM 887 NZ LYS A 60 -12.638 3.857 7.913 1.00 0.00 N ATOM 0 H LYS A 60 -8.394 6.519 5.232 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.242 4.660 7.166 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.897 2.929 6.171 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -9.305 3.858 7.600 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -10.819 5.271 6.393 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -10.183 4.773 4.838 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -12.341 3.695 5.205 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -11.080 2.478 5.194 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.644 1.970 6.984 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.109 2.430 7.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -12.972 3.457 8.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.971 4.631 8.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.449 4.224 7.375 1.00 0.00 H new ATOM 901 N ASP A 61 -7.740 3.953 4.009 1.00 0.00 N ATOM 902 CA ASP A 61 -7.101 3.463 2.790 1.00 0.00 C ATOM 903 C ASP A 61 -6.719 4.620 1.858 1.00 0.00 C ATOM 904 O ASP A 61 -7.145 4.671 0.709 1.00 0.00 O ATOM 905 CB ASP A 61 -8.037 2.453 2.108 1.00 0.00 C ATOM 906 CG ASP A 61 -7.412 1.825 0.865 1.00 0.00 C ATOM 907 OD1 ASP A 61 -6.191 1.556 0.910 1.00 0.00 O ATOM 908 OD2 ASP A 61 -8.170 1.606 -0.105 1.00 0.00 O ATOM 0 H ASP A 61 -8.757 3.871 3.991 1.00 0.00 H new ATOM 0 HA ASP A 61 -6.169 2.958 3.044 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -8.297 1.667 2.817 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -8.966 2.952 1.831 1.00 0.00 H new ATOM 913 N ASP A 62 -5.918 5.556 2.372 1.00 0.00 N ATOM 914 CA ASP A 62 -5.490 6.783 1.709 1.00 0.00 C ATOM 915 C ASP A 62 -6.599 7.476 0.905 1.00 0.00 C ATOM 916 O ASP A 62 -6.375 7.920 -0.222 1.00 0.00 O ATOM 917 CB ASP A 62 -4.205 6.552 0.901 1.00 0.00 C ATOM 918 CG ASP A 62 -3.439 7.859 0.703 1.00 0.00 C ATOM 919 OD1 ASP A 62 -2.901 8.366 1.712 1.00 0.00 O ATOM 920 OD2 ASP A 62 -3.407 8.345 -0.444 1.00 0.00 O ATOM 0 H ASP A 62 -5.532 5.471 3.312 1.00 0.00 H new ATOM 0 HA ASP A 62 -5.253 7.498 2.497 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -3.572 5.830 1.417 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -4.454 6.122 -0.069 1.00 0.00 H new ATOM 925 N LYS A 63 -7.789 7.605 1.506 1.00 0.00 N ATOM 926 CA LYS A 63 -8.857 8.427 0.959 1.00 0.00 C ATOM 927 C LYS A 63 -8.732 9.776 1.663 1.00 0.00 C ATOM 928 O LYS A 63 -9.111 9.916 2.825 1.00 0.00 O ATOM 929 CB LYS A 63 -10.252 7.796 1.145 1.00 0.00 C ATOM 930 CG LYS A 63 -10.294 6.263 1.038 1.00 0.00 C ATOM 931 CD LYS A 63 -9.824 5.729 -0.324 1.00 0.00 C ATOM 932 CE LYS A 63 -10.765 6.127 -1.468 1.00 0.00 C ATOM 933 NZ LYS A 63 -10.390 5.450 -2.722 1.00 0.00 N ATOM 0 H LYS A 63 -8.030 7.141 2.382 1.00 0.00 H new ATOM 0 HA LYS A 63 -8.757 8.529 -0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -10.638 8.087 2.122 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -10.926 8.215 0.398 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -9.669 5.835 1.822 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -11.313 5.922 1.221 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -8.823 6.107 -0.533 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -9.751 4.642 -0.279 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -11.791 5.870 -1.205 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -10.733 7.207 -1.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -10.999 5.788 -3.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -9.397 5.661 -2.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -10.509 4.423 -2.611 1.00 0.00 H new ATOM 947 N CYS A 64 -8.131 10.756 0.988 1.00 0.00 N ATOM 948 CA CYS A 64 -8.040 12.104 1.530 1.00 0.00 C ATOM 949 C CYS A 64 -9.435 12.692 1.704 1.00 0.00 C ATOM 950 O CYS A 64 -10.139 12.891 0.715 1.00 0.00 O ATOM 951 CB CYS A 64 -7.167 12.995 0.647 1.00 0.00 C ATOM 952 SG CYS A 64 -5.957 14.029 1.478 1.00 0.00 S ATOM 0 H CYS A 64 -7.703 10.639 0.070 1.00 0.00 H new ATOM 0 HA CYS A 64 -7.564 12.054 2.509 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -6.638 12.357 -0.061 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -7.823 13.642 0.065 1.00 0.00 H new ATOM 957 N VAL A 65 -9.831 12.951 2.949 1.00 0.00 N ATOM 958 CA VAL A 65 -11.089 13.579 3.316 1.00 0.00 C ATOM 959 C VAL A 65 -10.804 14.456 4.533 1.00 0.00 C ATOM 960 O VAL A 65 -9.782 14.280 5.191 1.00 0.00 O ATOM 961 CB VAL A 65 -12.159 12.518 3.625 1.00 0.00 C ATOM 962 CG1 VAL A 65 -12.520 11.686 2.389 1.00 0.00 C ATOM 963 CG2 VAL A 65 -11.735 11.573 4.761 1.00 0.00 C ATOM 0 H VAL A 65 -9.257 12.718 3.759 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.481 14.181 2.496 1.00 0.00 H new ATOM 0 HB VAL A 65 -13.038 13.077 3.945 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -13.279 10.950 2.655 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -12.908 12.342 1.610 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -11.630 11.174 2.023 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -12.524 10.843 4.941 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -10.818 11.055 4.480 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -11.562 12.150 5.669 1.00 0.00 H new ATOM 973 N SER A 66 -11.652 15.437 4.841 1.00 0.00 N ATOM 974 CA SER A 66 -11.416 16.234 6.039 1.00 0.00 C ATOM 975 C SER A 66 -11.483 15.331 7.276 1.00 0.00 C ATOM 976 O SER A 66 -12.213 14.338 7.288 1.00 0.00 O ATOM 977 CB SER A 66 -12.442 17.368 6.142 1.00 0.00 C ATOM 978 OG SER A 66 -12.273 18.060 7.367 1.00 0.00 O ATOM 0 H SER A 66 -12.478 15.691 4.299 1.00 0.00 H new ATOM 0 HA SER A 66 -10.424 16.683 5.979 1.00 0.00 H new ATOM 0 HB2 SER A 66 -12.322 18.056 5.306 1.00 0.00 H new ATOM 0 HB3 SER A 66 -13.452 16.963 6.079 1.00 0.00 H new ATOM 0 HG SER A 66 -12.065 19.000 7.186 1.00 0.00 H new ATOM 984 N ALA A 67 -10.777 15.710 8.347 1.00 0.00 N ATOM 985 CA ALA A 67 -10.942 15.058 9.639 1.00 0.00 C ATOM 986 C ALA A 67 -12.430 15.062 10.012 1.00 0.00 C ATOM 987 O ALA A 67 -12.948 14.071 10.515 1.00 0.00 O ATOM 988 CB ALA A 67 -10.091 15.756 10.704 1.00 0.00 C ATOM 0 H ALA A 67 -10.089 16.463 8.339 1.00 0.00 H new ATOM 0 HA ALA A 67 -10.599 14.025 9.580 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -10.226 15.256 11.663 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -9.040 15.712 10.417 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -10.400 16.798 10.791 1.00 0.00 H new ATOM 994 N GLU A 68 -13.138 16.143 9.667 1.00 0.00 N ATOM 995 CA GLU A 68 -14.583 16.244 9.823 1.00 0.00 C ATOM 996 C GLU A 68 -15.292 15.007 9.258 1.00 0.00 C ATOM 997 O GLU A 68 -16.199 14.471 9.890 1.00 0.00 O ATOM 998 CB GLU A 68 -15.083 17.510 9.116 1.00 0.00 C ATOM 999 CG GLU A 68 -14.472 18.792 9.702 1.00 0.00 C ATOM 1000 CD GLU A 68 -14.767 19.990 8.807 1.00 0.00 C ATOM 1001 OE1 GLU A 68 -14.120 20.054 7.737 1.00 0.00 O ATOM 1002 OE2 GLU A 68 -15.630 20.803 9.196 1.00 0.00 O ATOM 0 H GLU A 68 -12.713 16.980 9.267 1.00 0.00 H new ATOM 0 HA GLU A 68 -14.814 16.301 10.887 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -14.842 17.449 8.055 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -16.169 17.561 9.194 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -14.875 18.969 10.699 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -13.394 18.670 9.811 1.00 0.00 H new ATOM 1009 N ASP A 69 -14.876 14.546 8.072 1.00 0.00 N ATOM 1010 CA ASP A 69 -15.415 13.331 7.481 1.00 0.00 C ATOM 1011 C ASP A 69 -14.969 12.129 8.305 1.00 0.00 C ATOM 1012 O ASP A 69 -15.783 11.280 8.653 1.00 0.00 O ATOM 1013 CB ASP A 69 -14.941 13.168 6.034 1.00 0.00 C ATOM 1014 CG ASP A 69 -15.612 11.962 5.381 1.00 0.00 C ATOM 1015 OD1 ASP A 69 -15.071 10.848 5.549 1.00 0.00 O ATOM 1016 OD2 ASP A 69 -16.656 12.180 4.729 1.00 0.00 O ATOM 0 H ASP A 69 -14.163 15.005 7.505 1.00 0.00 H new ATOM 0 HA ASP A 69 -16.503 13.398 7.479 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -15.171 14.070 5.467 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -13.858 13.045 6.012 1.00 0.00 H new ATOM 1021 N CYS A 70 -13.672 12.047 8.608 1.00 0.00 N ATOM 1022 CA CYS A 70 -13.114 10.921 9.350 1.00 0.00 C ATOM 1023 C CYS A 70 -13.869 10.653 10.662 1.00 0.00 C ATOM 1024 O CYS A 70 -14.164 9.506 10.999 1.00 0.00 O ATOM 1025 CB CYS A 70 -11.635 11.141 9.642 1.00 0.00 C ATOM 1026 SG CYS A 70 -10.924 9.697 10.446 1.00 0.00 S ATOM 0 H CYS A 70 -12.986 12.755 8.347 1.00 0.00 H new ATOM 0 HA CYS A 70 -13.229 10.043 8.715 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -11.102 11.345 8.713 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -11.511 12.016 10.280 1.00 0.00 H new ATOM 1031 N GLU A 71 -14.216 11.711 11.401 1.00 0.00 N ATOM 1032 CA GLU A 71 -14.998 11.614 12.631 1.00 0.00 C ATOM 1033 C GLU A 71 -16.379 10.970 12.416 1.00 0.00 C ATOM 1034 O GLU A 71 -16.965 10.466 13.369 1.00 0.00 O ATOM 1035 CB GLU A 71 -15.134 12.998 13.290 1.00 0.00 C ATOM 1036 CG GLU A 71 -13.929 13.386 14.167 1.00 0.00 C ATOM 1037 CD GLU A 71 -12.704 13.856 13.389 1.00 0.00 C ATOM 1038 OE1 GLU A 71 -11.892 12.983 13.014 1.00 0.00 O ATOM 1039 OE2 GLU A 71 -12.588 15.088 13.207 1.00 0.00 O ATOM 0 H GLU A 71 -13.958 12.667 11.157 1.00 0.00 H new ATOM 0 HA GLU A 71 -14.452 10.951 13.302 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -15.263 13.750 12.512 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -16.037 13.013 13.901 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -14.234 14.177 14.852 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -13.649 12.527 14.777 1.00 0.00 H new ATOM 1046 N LEU A 72 -16.901 10.965 11.186 1.00 0.00 N ATOM 1047 CA LEU A 72 -18.163 10.315 10.834 1.00 0.00 C ATOM 1048 C LEU A 72 -17.859 8.914 10.307 1.00 0.00 C ATOM 1049 O LEU A 72 -18.507 7.936 10.682 1.00 0.00 O ATOM 1050 CB LEU A 72 -18.926 11.145 9.790 1.00 0.00 C ATOM 1051 CG LEU A 72 -19.221 12.584 10.245 1.00 0.00 C ATOM 1052 CD1 LEU A 72 -19.871 13.355 9.091 1.00 0.00 C ATOM 1053 CD2 LEU A 72 -20.143 12.623 11.470 1.00 0.00 C ATOM 0 H LEU A 72 -16.449 11.421 10.394 1.00 0.00 H new ATOM 0 HA LEU A 72 -18.799 10.239 11.716 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -18.346 11.176 8.868 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -19.867 10.646 9.558 1.00 0.00 H new ATOM 0 HG LEU A 72 -18.275 13.046 10.529 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -20.082 14.376 9.409 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -19.193 13.373 8.238 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -20.801 12.865 8.804 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -20.324 13.659 11.756 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -21.091 12.142 11.227 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -19.670 12.095 12.298 1.00 0.00 H new ATOM 1065 N ASP A 73 -16.800 8.808 9.498 1.00 0.00 N ATOM 1066 CA ASP A 73 -16.209 7.553 9.053 1.00 0.00 C ATOM 1067 C ASP A 73 -15.882 6.631 10.234 1.00 0.00 C ATOM 1068 O ASP A 73 -15.663 5.440 10.044 1.00 0.00 O ATOM 1069 CB ASP A 73 -14.949 7.848 8.232 1.00 0.00 C ATOM 1070 CG ASP A 73 -14.554 6.725 7.274 1.00 0.00 C ATOM 1071 OD1 ASP A 73 -15.258 5.695 7.218 1.00 0.00 O ATOM 1072 OD2 ASP A 73 -13.529 6.927 6.590 1.00 0.00 O ATOM 0 H ASP A 73 -16.318 9.626 9.125 1.00 0.00 H new ATOM 0 HA ASP A 73 -16.935 7.031 8.430 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -15.107 8.762 7.659 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -14.120 8.038 8.914 1.00 0.00 H new