USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=12 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 12 TYR OH : rot 130:sc= 0.949 USER MOD Set 1.2: A 14 SER OG : rot -165:sc= 0.811 USER MOD Set 1.3: A 48 GLN : amide:sc= 1.83! C(o=3.6!,f=-0.61!) USER MOD Single : A 9 ASN : amide:sc= 2.09 K(o=2.1,f=-7.6!) USER MOD Single : A 11 LYS NZ :NH3+ -116:sc= -0.0362 (180deg=-0.543) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0225 USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 1.51 (180deg=1.46) USER MOD Single : A 20 CYS SG : rot 180:sc= -0.046 USER MOD Single : A 22 LYS NZ :NH3+ -172:sc= 0.928 (180deg=0.85) USER MOD Single : A 23 LYS NZ :NH3+ 166:sc= -0.0402 (180deg=-0.282) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= -0.518 K(o=-0.52,f=-1.8!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= 1.04 K(o=1,f=-0.67) USER MOD Single : A 60 LYS NZ :NH3+ -152:sc= -0.0693 (180deg=-1.09) USER MOD Single : A 63 LYS NZ :NH3+ 170:sc=-0.00993 (180deg=-0.128) USER MOD Single : A 66 SER OG : rot -70:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -2.283 8.819 -9.040 1.00 0.00 N ATOM 84 CA CYS A 6 -3.133 9.818 -8.410 1.00 0.00 C ATOM 85 C CYS A 6 -4.594 9.546 -8.776 1.00 0.00 C ATOM 86 O CYS A 6 -5.233 10.344 -9.456 1.00 0.00 O ATOM 87 CB CYS A 6 -2.702 11.220 -8.856 1.00 0.00 C ATOM 88 SG CYS A 6 -0.975 11.668 -8.562 1.00 0.00 S ATOM 0 HA CYS A 6 -3.032 9.761 -7.326 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.901 11.314 -9.923 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.334 11.948 -8.348 1.00 0.00 H new ATOM 93 N GLY A 7 -5.113 8.393 -8.354 1.00 0.00 N ATOM 94 CA GLY A 7 -6.471 7.971 -8.656 1.00 0.00 C ATOM 95 C GLY A 7 -7.506 8.872 -7.983 1.00 0.00 C ATOM 96 O GLY A 7 -8.589 9.077 -8.526 1.00 0.00 O ATOM 0 H GLY A 7 -4.593 7.723 -7.788 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.624 7.984 -9.735 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.614 6.942 -8.326 1.00 0.00 H new ATOM 100 N GLU A 8 -7.179 9.387 -6.794 1.00 0.00 N ATOM 101 CA GLU A 8 -8.044 10.243 -5.999 1.00 0.00 C ATOM 102 C GLU A 8 -7.403 11.626 -5.833 1.00 0.00 C ATOM 103 O GLU A 8 -6.407 11.957 -6.477 1.00 0.00 O ATOM 104 CB GLU A 8 -8.327 9.579 -4.635 1.00 0.00 C ATOM 105 CG GLU A 8 -8.730 8.099 -4.736 1.00 0.00 C ATOM 106 CD GLU A 8 -7.528 7.158 -4.790 1.00 0.00 C ATOM 107 OE1 GLU A 8 -6.779 7.140 -3.790 1.00 0.00 O ATOM 108 OE2 GLU A 8 -7.386 6.467 -5.823 1.00 0.00 O ATOM 0 H GLU A 8 -6.277 9.211 -6.351 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.997 10.378 -6.510 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.438 9.662 -4.010 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.123 10.129 -4.132 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.351 7.838 -3.879 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.339 7.954 -5.628 1.00 0.00 H new ATOM 115 N ASN A 9 -7.970 12.421 -4.924 1.00 0.00 N ATOM 116 CA ASN A 9 -7.463 13.696 -4.428 1.00 0.00 C ATOM 117 C ASN A 9 -6.116 13.514 -3.719 1.00 0.00 C ATOM 118 O ASN A 9 -6.017 13.583 -2.491 1.00 0.00 O ATOM 119 CB ASN A 9 -8.516 14.391 -3.538 1.00 0.00 C ATOM 120 CG ASN A 9 -9.217 13.506 -2.502 1.00 0.00 C ATOM 121 OD1 ASN A 9 -9.392 12.306 -2.696 1.00 0.00 O ATOM 122 ND2 ASN A 9 -9.696 14.093 -1.415 1.00 0.00 N ATOM 0 H ASN A 9 -8.857 12.171 -4.486 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.280 14.355 -5.277 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -8.031 15.214 -3.013 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.276 14.829 -4.185 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -10.217 13.547 -0.728 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -9.544 15.090 -1.265 1.00 0.00 H new ATOM 129 N GLU A 10 -5.079 13.281 -4.526 1.00 0.00 N ATOM 130 CA GLU A 10 -3.721 12.965 -4.119 1.00 0.00 C ATOM 131 C GLU A 10 -2.717 13.892 -4.829 1.00 0.00 C ATOM 132 O GLU A 10 -3.066 14.532 -5.819 1.00 0.00 O ATOM 133 CB GLU A 10 -3.457 11.495 -4.478 1.00 0.00 C ATOM 134 CG GLU A 10 -4.352 10.511 -3.711 1.00 0.00 C ATOM 135 CD GLU A 10 -4.292 9.115 -4.324 1.00 0.00 C ATOM 136 OE1 GLU A 10 -4.749 8.992 -5.481 1.00 0.00 O ATOM 137 OE2 GLU A 10 -3.811 8.195 -3.630 1.00 0.00 O ATOM 0 H GLU A 10 -5.178 13.311 -5.541 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.599 13.116 -3.046 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.611 11.357 -5.548 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.412 11.260 -4.273 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.037 10.467 -2.668 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.381 10.870 -3.719 1.00 0.00 H new ATOM 144 N LYS A 11 -1.476 13.963 -4.331 1.00 0.00 N ATOM 145 CA LYS A 11 -0.367 14.741 -4.874 1.00 0.00 C ATOM 146 C LYS A 11 0.918 13.909 -4.817 1.00 0.00 C ATOM 147 O LYS A 11 1.086 13.101 -3.907 1.00 0.00 O ATOM 148 CB LYS A 11 -0.192 16.045 -4.078 1.00 0.00 C ATOM 149 CG LYS A 11 0.091 15.807 -2.584 1.00 0.00 C ATOM 150 CD LYS A 11 0.414 17.131 -1.881 1.00 0.00 C ATOM 151 CE LYS A 11 0.615 16.940 -0.372 1.00 0.00 C ATOM 152 NZ LYS A 11 1.746 16.046 -0.068 1.00 0.00 N ATOM 0 H LYS A 11 -1.209 13.449 -3.492 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.583 14.996 -5.911 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.627 16.620 -4.510 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.094 16.649 -4.179 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.775 15.340 -2.114 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.926 15.116 -2.472 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.315 17.563 -2.316 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.395 17.841 -2.053 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.785 17.910 0.095 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.296 16.531 0.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.394 15.191 0.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.224 15.778 -0.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.419 16.537 0.554 1.00 0.00 H new ATOM 166 N TYR A 12 1.838 14.106 -5.762 1.00 0.00 N ATOM 167 CA TYR A 12 3.105 13.385 -5.774 1.00 0.00 C ATOM 168 C TYR A 12 3.950 13.745 -4.546 1.00 0.00 C ATOM 169 O TYR A 12 4.092 14.925 -4.231 1.00 0.00 O ATOM 170 CB TYR A 12 3.862 13.703 -7.066 1.00 0.00 C ATOM 171 CG TYR A 12 5.104 12.857 -7.255 1.00 0.00 C ATOM 172 CD1 TYR A 12 4.978 11.535 -7.716 1.00 0.00 C ATOM 173 CD2 TYR A 12 6.376 13.371 -6.943 1.00 0.00 C ATOM 174 CE1 TYR A 12 6.125 10.762 -7.962 1.00 0.00 C ATOM 175 CE2 TYR A 12 7.522 12.587 -7.162 1.00 0.00 C ATOM 176 CZ TYR A 12 7.397 11.302 -7.715 1.00 0.00 C ATOM 177 OH TYR A 12 8.516 10.580 -8.010 1.00 0.00 O ATOM 0 H TYR A 12 1.725 14.764 -6.533 1.00 0.00 H new ATOM 0 HA TYR A 12 2.903 12.315 -5.734 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.196 13.553 -7.916 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.144 14.756 -7.064 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.998 11.113 -7.881 1.00 0.00 H new ATOM 0 HD2 TYR A 12 6.472 14.367 -6.536 1.00 0.00 H new ATOM 0 HE1 TYR A 12 6.028 9.755 -8.340 1.00 0.00 H new ATOM 0 HE2 TYR A 12 8.498 12.972 -6.905 1.00 0.00 H new ATOM 0 HH TYR A 12 9.132 11.131 -8.537 1.00 0.00 H new ATOM 187 N ASP A 13 4.536 12.748 -3.873 1.00 0.00 N ATOM 188 CA ASP A 13 5.500 12.962 -2.803 1.00 0.00 C ATOM 189 C ASP A 13 6.434 11.755 -2.692 1.00 0.00 C ATOM 190 O ASP A 13 6.083 10.635 -3.057 1.00 0.00 O ATOM 191 CB ASP A 13 4.769 13.228 -1.480 1.00 0.00 C ATOM 192 CG ASP A 13 5.714 13.484 -0.310 1.00 0.00 C ATOM 193 OD1 ASP A 13 6.799 14.055 -0.558 1.00 0.00 O ATOM 194 OD2 ASP A 13 5.336 13.092 0.814 1.00 0.00 O ATOM 0 H ASP A 13 4.348 11.763 -4.062 1.00 0.00 H new ATOM 0 HA ASP A 13 6.107 13.838 -3.032 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.112 14.089 -1.603 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.134 12.374 -1.245 1.00 0.00 H new ATOM 199 N SER A 14 7.642 11.987 -2.186 1.00 0.00 N ATOM 200 CA SER A 14 8.658 10.961 -2.019 1.00 0.00 C ATOM 201 C SER A 14 8.554 10.324 -0.631 1.00 0.00 C ATOM 202 O SER A 14 9.517 10.402 0.126 1.00 0.00 O ATOM 203 CB SER A 14 10.037 11.589 -2.267 1.00 0.00 C ATOM 204 OG SER A 14 10.049 12.249 -3.522 1.00 0.00 O ATOM 0 H SER A 14 7.944 12.911 -1.876 1.00 0.00 H new ATOM 0 HA SER A 14 8.507 10.159 -2.742 1.00 0.00 H new ATOM 0 HB2 SER A 14 10.272 12.297 -1.472 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.807 10.818 -2.245 1.00 0.00 H new ATOM 0 HG SER A 14 10.974 12.438 -3.783 1.00 0.00 H new ATOM 210 N CYS A 15 7.410 9.715 -0.273 1.00 0.00 N ATOM 211 CA CYS A 15 7.268 9.153 1.077 1.00 0.00 C ATOM 212 C CYS A 15 6.326 7.947 1.205 1.00 0.00 C ATOM 213 O CYS A 15 5.388 7.928 2.003 1.00 0.00 O ATOM 214 CB CYS A 15 7.043 10.244 2.140 1.00 0.00 C ATOM 215 SG CYS A 15 8.288 10.275 3.463 1.00 0.00 S ATOM 0 H CYS A 15 6.597 9.602 -0.878 1.00 0.00 H new ATOM 0 HA CYS A 15 8.239 8.705 1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.030 11.216 1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.059 10.100 2.587 1.00 0.00 H new ATOM 220 N GLY A 16 6.639 6.900 0.442 1.00 0.00 N ATOM 221 CA GLY A 16 6.061 5.564 0.532 1.00 0.00 C ATOM 222 C GLY A 16 4.544 5.565 0.455 1.00 0.00 C ATOM 223 O GLY A 16 3.953 6.477 -0.111 1.00 0.00 O ATOM 0 H GLY A 16 7.341 6.967 -0.295 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.459 4.947 -0.274 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.371 5.103 1.470 1.00 0.00 H new ATOM 227 N SER A 17 3.910 4.540 1.026 1.00 0.00 N ATOM 228 CA SER A 17 2.472 4.323 1.005 1.00 0.00 C ATOM 229 C SER A 17 1.706 5.382 1.819 1.00 0.00 C ATOM 230 O SER A 17 1.049 5.045 2.801 1.00 0.00 O ATOM 231 CB SER A 17 2.219 2.921 1.573 1.00 0.00 C ATOM 232 OG SER A 17 3.193 2.023 1.074 1.00 0.00 O ATOM 0 H SER A 17 4.410 3.811 1.535 1.00 0.00 H new ATOM 0 HA SER A 17 2.107 4.409 -0.018 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.257 2.947 2.662 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.221 2.581 1.297 1.00 0.00 H new ATOM 0 HG SER A 17 3.031 1.128 1.439 1.00 0.00 H new ATOM 238 N LYS A 18 1.793 6.655 1.424 1.00 0.00 N ATOM 239 CA LYS A 18 1.307 7.798 2.179 1.00 0.00 C ATOM 240 C LYS A 18 1.843 7.747 3.614 1.00 0.00 C ATOM 241 O LYS A 18 1.084 7.938 4.566 1.00 0.00 O ATOM 242 CB LYS A 18 -0.229 7.844 2.145 1.00 0.00 C ATOM 243 CG LYS A 18 -0.810 7.529 0.760 1.00 0.00 C ATOM 244 CD LYS A 18 -2.261 8.022 0.655 1.00 0.00 C ATOM 245 CE LYS A 18 -2.780 8.044 -0.789 1.00 0.00 C ATOM 246 NZ LYS A 18 -2.509 6.790 -1.509 1.00 0.00 N ATOM 0 H LYS A 18 2.220 6.921 0.537 1.00 0.00 H new ATOM 0 HA LYS A 18 1.674 8.716 1.720 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.624 7.131 2.869 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.564 8.833 2.457 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.203 8.003 -0.011 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.772 6.455 0.580 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.903 7.378 1.257 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.330 9.025 1.076 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.854 8.229 -0.782 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.317 8.873 -1.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.939 6.833 -2.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.482 6.658 -1.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.915 5.992 -0.980 1.00 0.00 H new ATOM 260 N GLU A 19 3.143 7.480 3.780 1.00 0.00 N ATOM 261 CA GLU A 19 3.689 7.186 5.094 1.00 0.00 C ATOM 262 C GLU A 19 3.507 8.356 6.053 1.00 0.00 C ATOM 263 O GLU A 19 4.092 9.421 5.880 1.00 0.00 O ATOM 264 CB GLU A 19 5.138 6.720 5.014 1.00 0.00 C ATOM 265 CG GLU A 19 5.194 5.440 4.175 1.00 0.00 C ATOM 266 CD GLU A 19 6.528 4.723 4.279 1.00 0.00 C ATOM 267 OE1 GLU A 19 7.524 5.393 4.624 1.00 0.00 O ATOM 268 OE2 GLU A 19 6.526 3.503 4.012 1.00 0.00 O ATOM 0 H GLU A 19 3.826 7.463 3.023 1.00 0.00 H new ATOM 0 HA GLU A 19 3.118 6.353 5.504 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.760 7.494 4.565 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.532 6.535 6.013 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.399 4.766 4.496 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.001 5.687 3.131 1.00 0.00 H new ATOM 275 N CYS A 20 2.668 8.117 7.061 1.00 0.00 N ATOM 276 CA CYS A 20 2.151 9.054 8.044 1.00 0.00 C ATOM 277 C CYS A 20 1.726 10.381 7.410 1.00 0.00 C ATOM 278 O CYS A 20 1.696 11.415 8.074 1.00 0.00 O ATOM 279 CB CYS A 20 3.157 9.205 9.199 1.00 0.00 C ATOM 280 SG CYS A 20 4.198 7.741 9.459 1.00 0.00 S ATOM 0 H CYS A 20 2.304 7.177 7.220 1.00 0.00 H new ATOM 0 HA CYS A 20 1.232 8.652 8.471 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.798 10.064 9.001 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.612 9.419 10.118 1.00 0.00 H new ATOM 0 HG CYS A 20 5.014 7.959 10.447 1.00 0.00 H new ATOM 285 N ASP A 21 1.326 10.335 6.135 1.00 0.00 N ATOM 286 CA ASP A 21 0.860 11.481 5.383 1.00 0.00 C ATOM 287 C ASP A 21 -0.639 11.596 5.612 1.00 0.00 C ATOM 288 O ASP A 21 -1.408 10.773 5.120 1.00 0.00 O ATOM 289 CB ASP A 21 1.180 11.310 3.896 1.00 0.00 C ATOM 290 CG ASP A 21 0.509 12.397 3.065 1.00 0.00 C ATOM 291 OD1 ASP A 21 1.023 13.536 3.093 1.00 0.00 O ATOM 292 OD2 ASP A 21 -0.517 12.070 2.431 1.00 0.00 O ATOM 0 H ASP A 21 1.321 9.471 5.592 1.00 0.00 H new ATOM 0 HA ASP A 21 1.360 12.391 5.714 1.00 0.00 H new ATOM 0 HB2 ASP A 21 2.259 11.346 3.746 1.00 0.00 H new ATOM 0 HB3 ASP A 21 0.844 10.330 3.558 1.00 0.00 H new ATOM 297 N LYS A 22 -1.034 12.632 6.353 1.00 0.00 N ATOM 298 CA LYS A 22 -2.412 12.930 6.704 1.00 0.00 C ATOM 299 C LYS A 22 -3.201 11.673 7.109 1.00 0.00 C ATOM 300 O LYS A 22 -4.339 11.484 6.688 1.00 0.00 O ATOM 301 CB LYS A 22 -3.095 13.641 5.520 1.00 0.00 C ATOM 302 CG LYS A 22 -2.268 14.707 4.780 1.00 0.00 C ATOM 303 CD LYS A 22 -1.802 15.884 5.650 1.00 0.00 C ATOM 304 CE LYS A 22 -2.950 16.584 6.386 1.00 0.00 C ATOM 305 NZ LYS A 22 -4.033 17.000 5.477 1.00 0.00 N ATOM 0 H LYS A 22 -0.374 13.308 6.737 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.403 13.584 7.576 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.397 12.883 4.797 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.007 14.113 5.887 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.392 14.228 4.344 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.862 15.098 3.954 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.078 15.523 6.380 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.286 16.610 5.021 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.354 15.913 7.144 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.563 17.459 6.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.718 17.585 5.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.634 17.551 4.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.513 16.158 5.100 1.00 0.00 H new ATOM 319 N LYS A 23 -2.627 10.803 7.944 1.00 0.00 N ATOM 320 CA LYS A 23 -3.374 9.652 8.434 1.00 0.00 C ATOM 321 C LYS A 23 -4.462 10.124 9.407 1.00 0.00 C ATOM 322 O LYS A 23 -4.189 10.955 10.272 1.00 0.00 O ATOM 323 CB LYS A 23 -2.433 8.574 9.000 1.00 0.00 C ATOM 324 CG LYS A 23 -1.931 8.765 10.438 1.00 0.00 C ATOM 325 CD LYS A 23 -1.081 10.024 10.663 1.00 0.00 C ATOM 326 CE LYS A 23 -0.653 10.132 12.131 1.00 0.00 C ATOM 327 NZ LYS A 23 0.150 8.975 12.569 1.00 0.00 N ATOM 0 H LYS A 23 -1.669 10.874 8.286 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.888 9.160 7.609 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.948 7.615 8.947 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.564 8.506 8.345 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.791 8.801 11.106 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.343 7.892 10.721 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.199 9.993 10.023 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.650 10.909 10.379 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.076 11.046 12.272 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.539 10.215 12.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.611 9.195 13.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.469 8.148 12.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.875 8.765 11.854 1.00 0.00 H new ATOM 341 N CYS A 24 -5.702 9.640 9.265 1.00 0.00 N ATOM 342 CA CYS A 24 -6.744 9.953 10.238 1.00 0.00 C ATOM 343 C CYS A 24 -6.356 9.401 11.609 1.00 0.00 C ATOM 344 O CYS A 24 -5.677 8.376 11.684 1.00 0.00 O ATOM 345 CB CYS A 24 -8.072 9.347 9.791 1.00 0.00 C ATOM 346 SG CYS A 24 -9.467 9.630 10.893 1.00 0.00 S ATOM 0 H CYS A 24 -6.001 9.040 8.497 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.853 11.035 10.307 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.321 9.748 8.808 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.938 8.272 9.672 1.00 0.00 H new ATOM 351 N LYS A 25 -6.779 10.068 12.688 1.00 0.00 N ATOM 352 CA LYS A 25 -6.629 9.556 14.038 1.00 0.00 C ATOM 353 C LYS A 25 -7.983 9.519 14.718 1.00 0.00 C ATOM 354 O LYS A 25 -8.678 10.532 14.813 1.00 0.00 O ATOM 355 CB LYS A 25 -5.675 10.421 14.866 1.00 0.00 C ATOM 356 CG LYS A 25 -5.209 9.757 16.172 1.00 0.00 C ATOM 357 CD LYS A 25 -4.498 8.404 16.007 1.00 0.00 C ATOM 358 CE LYS A 25 -3.352 8.465 14.989 1.00 0.00 C ATOM 359 NZ LYS A 25 -2.528 7.247 15.047 1.00 0.00 N ATOM 0 H LYS A 25 -7.235 10.979 12.641 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.209 8.552 13.971 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.801 10.663 14.261 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.168 11.363 15.105 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.535 10.442 16.687 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.076 9.616 16.818 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.106 8.083 16.972 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.222 7.653 15.691 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.759 8.585 13.985 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.731 9.338 15.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.760 7.314 14.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.122 7.147 15.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.119 6.418 14.834 1.00 0.00 H new ATOM 615 N VAL A 43 4.922 2.261 8.847 1.00 0.00 N ATOM 616 CA VAL A 43 5.563 2.094 7.545 1.00 0.00 C ATOM 617 C VAL A 43 6.622 3.179 7.282 1.00 0.00 C ATOM 618 O VAL A 43 6.328 4.368 7.397 1.00 0.00 O ATOM 619 CB VAL A 43 4.497 2.015 6.432 1.00 0.00 C ATOM 620 CG1 VAL A 43 3.781 0.659 6.480 1.00 0.00 C ATOM 621 CG2 VAL A 43 3.442 3.127 6.520 1.00 0.00 C ATOM 0 HA VAL A 43 6.106 1.149 7.546 1.00 0.00 H new ATOM 0 HB VAL A 43 5.034 2.141 5.492 1.00 0.00 H new ATOM 0 HG11 VAL A 43 3.031 0.615 5.690 1.00 0.00 H new ATOM 0 HG12 VAL A 43 4.507 -0.141 6.336 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.295 0.538 7.448 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.724 3.012 5.708 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.923 3.061 7.476 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.930 4.098 6.438 1.00 0.00 H new ATOM 631 N ARG A 44 7.848 2.758 6.931 1.00 0.00 N ATOM 632 CA ARG A 44 9.030 3.621 6.850 1.00 0.00 C ATOM 633 C ARG A 44 9.730 3.579 5.481 1.00 0.00 C ATOM 634 O ARG A 44 10.765 4.219 5.300 1.00 0.00 O ATOM 635 CB ARG A 44 10.003 3.206 7.973 1.00 0.00 C ATOM 636 CG ARG A 44 10.875 4.358 8.504 1.00 0.00 C ATOM 637 CD ARG A 44 10.255 5.003 9.751 1.00 0.00 C ATOM 638 NE ARG A 44 8.893 5.470 9.475 1.00 0.00 N ATOM 639 CZ ARG A 44 7.842 5.380 10.300 1.00 0.00 C ATOM 640 NH1 ARG A 44 7.973 5.122 11.604 1.00 0.00 N ATOM 641 NH2 ARG A 44 6.617 5.541 9.810 1.00 0.00 N ATOM 0 H ARG A 44 8.046 1.787 6.691 1.00 0.00 H new ATOM 0 HA ARG A 44 8.704 4.654 6.975 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.430 2.787 8.800 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.653 2.413 7.602 1.00 0.00 H new ATOM 0 HG2 ARG A 44 11.870 3.982 8.744 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.998 5.111 7.726 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.238 4.282 10.568 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.872 5.840 10.077 1.00 0.00 H new ATOM 0 HE ARG A 44 8.730 5.905 8.567 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.900 4.985 12.006 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.146 5.062 12.198 1.00 0.00 H new ATOM 0 HH21 ARG A 44 6.486 5.731 8.816 1.00 0.00 H new ATOM 0 HH22 ARG A 44 5.808 5.475 10.428 1.00 0.00 H new ATOM 655 N VAL A 45 9.189 2.849 4.500 1.00 0.00 N ATOM 656 CA VAL A 45 9.764 2.769 3.158 1.00 0.00 C ATOM 657 C VAL A 45 9.412 4.029 2.352 1.00 0.00 C ATOM 658 O VAL A 45 8.697 3.973 1.351 1.00 0.00 O ATOM 659 CB VAL A 45 9.363 1.446 2.470 1.00 0.00 C ATOM 660 CG1 VAL A 45 10.058 0.267 3.167 1.00 0.00 C ATOM 661 CG2 VAL A 45 7.853 1.169 2.437 1.00 0.00 C ATOM 0 H VAL A 45 8.339 2.297 4.617 1.00 0.00 H new ATOM 0 HA VAL A 45 10.852 2.747 3.222 1.00 0.00 H new ATOM 0 HB VAL A 45 9.683 1.554 1.434 1.00 0.00 H new ATOM 0 HG11 VAL A 45 9.772 -0.664 2.678 1.00 0.00 H new ATOM 0 HG12 VAL A 45 11.139 0.393 3.104 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.757 0.235 4.214 1.00 0.00 H new ATOM 0 HG21 VAL A 45 7.668 0.219 1.935 1.00 0.00 H new ATOM 0 HG22 VAL A 45 7.469 1.121 3.456 1.00 0.00 H new ATOM 0 HG23 VAL A 45 7.348 1.969 1.896 1.00 0.00 H new ATOM 671 N CYS A 46 9.915 5.184 2.797 1.00 0.00 N ATOM 672 CA CYS A 46 9.543 6.477 2.233 1.00 0.00 C ATOM 673 C CYS A 46 10.127 6.668 0.826 1.00 0.00 C ATOM 674 O CYS A 46 11.167 7.300 0.663 1.00 0.00 O ATOM 675 CB CYS A 46 9.895 7.638 3.184 1.00 0.00 C ATOM 676 SG CYS A 46 8.495 8.307 4.129 1.00 0.00 S ATOM 0 H CYS A 46 10.591 5.245 3.558 1.00 0.00 H new ATOM 0 HA CYS A 46 8.459 6.488 2.124 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.657 7.296 3.885 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.338 8.445 2.600 1.00 0.00 H new ATOM 681 N HIS A 47 9.444 6.141 -0.198 1.00 0.00 N ATOM 682 CA HIS A 47 9.761 6.360 -1.606 1.00 0.00 C ATOM 683 C HIS A 47 8.522 6.776 -2.413 1.00 0.00 C ATOM 684 O HIS A 47 7.399 6.463 -2.048 1.00 0.00 O ATOM 685 CB HIS A 47 10.383 5.088 -2.194 1.00 0.00 C ATOM 686 CG HIS A 47 9.400 3.951 -2.323 1.00 0.00 C ATOM 687 ND1 HIS A 47 8.339 3.904 -3.198 1.00 0.00 N ATOM 688 CD2 HIS A 47 9.356 2.816 -1.556 1.00 0.00 C ATOM 689 CE1 HIS A 47 7.681 2.762 -2.962 1.00 0.00 C ATOM 690 NE2 HIS A 47 8.254 2.060 -1.972 1.00 0.00 N ATOM 0 H HIS A 47 8.635 5.535 -0.061 1.00 0.00 H new ATOM 0 HA HIS A 47 10.476 7.180 -1.670 1.00 0.00 H new ATOM 0 HB2 HIS A 47 10.798 5.315 -3.176 1.00 0.00 H new ATOM 0 HB3 HIS A 47 11.213 4.772 -1.563 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.048 2.552 -0.770 1.00 0.00 H new ATOM 0 HE1 HIS A 47 6.800 2.446 -3.501 1.00 0.00 H new ATOM 0 HE2 HIS A 47 7.949 1.161 -1.599 1.00 0.00 H new ATOM 698 N GLN A 48 8.756 7.453 -3.533 1.00 0.00 N ATOM 699 CA GLN A 48 7.815 7.936 -4.554 1.00 0.00 C ATOM 700 C GLN A 48 6.404 7.326 -4.496 1.00 0.00 C ATOM 701 O GLN A 48 6.245 6.114 -4.670 1.00 0.00 O ATOM 702 CB GLN A 48 8.414 7.747 -5.960 1.00 0.00 C ATOM 703 CG GLN A 48 9.921 8.033 -6.073 1.00 0.00 C ATOM 704 CD GLN A 48 10.373 9.229 -5.240 1.00 0.00 C ATOM 705 OE1 GLN A 48 10.959 9.037 -4.177 1.00 0.00 O ATOM 706 NE2 GLN A 48 10.054 10.447 -5.653 1.00 0.00 N ATOM 0 H GLN A 48 9.712 7.707 -3.780 1.00 0.00 H new ATOM 0 HA GLN A 48 7.676 8.993 -4.329 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.230 6.722 -6.281 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.884 8.399 -6.654 1.00 0.00 H new ATOM 0 HG2 GLN A 48 10.476 7.149 -5.758 1.00 0.00 H new ATOM 0 HG3 GLN A 48 10.172 8.211 -7.118 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.567 10.573 -6.541 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.295 11.258 -5.083 1.00 0.00 H new ATOM 715 N ASP A 49 5.386 8.173 -4.293 1.00 0.00 N ATOM 716 CA ASP A 49 3.983 7.791 -4.189 1.00 0.00 C ATOM 717 C ASP A 49 3.108 9.027 -4.413 1.00 0.00 C ATOM 718 O ASP A 49 3.539 10.134 -4.094 1.00 0.00 O ATOM 719 CB ASP A 49 3.755 7.256 -2.776 1.00 0.00 C ATOM 720 CG ASP A 49 2.354 6.695 -2.545 1.00 0.00 C ATOM 721 OD1 ASP A 49 1.444 7.504 -2.265 1.00 0.00 O ATOM 722 OD2 ASP A 49 2.219 5.456 -2.630 1.00 0.00 O ATOM 0 H ASP A 49 5.529 9.178 -4.194 1.00 0.00 H new ATOM 0 HA ASP A 49 3.729 7.035 -4.932 1.00 0.00 H new ATOM 0 HB2 ASP A 49 4.487 6.474 -2.572 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.937 8.058 -2.061 1.00 0.00 H new ATOM 727 N CYS A 50 1.883 8.867 -4.924 1.00 0.00 N ATOM 728 CA CYS A 50 0.921 9.961 -4.957 1.00 0.00 C ATOM 729 C CYS A 50 0.110 9.974 -3.658 1.00 0.00 C ATOM 730 O CYS A 50 -0.853 9.225 -3.520 1.00 0.00 O ATOM 731 CB CYS A 50 0.073 9.927 -6.230 1.00 0.00 C ATOM 732 SG CYS A 50 -0.719 11.527 -6.505 1.00 0.00 S ATOM 0 H CYS A 50 1.540 7.991 -5.318 1.00 0.00 H new ATOM 0 HA CYS A 50 1.449 10.913 -5.005 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.700 9.673 -7.085 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.685 9.148 -6.148 1.00 0.00 H new ATOM 737 N VAL A 51 0.544 10.783 -2.685 1.00 0.00 N ATOM 738 CA VAL A 51 0.041 10.795 -1.315 1.00 0.00 C ATOM 739 C VAL A 51 -1.196 11.692 -1.178 1.00 0.00 C ATOM 740 O VAL A 51 -1.597 12.325 -2.143 1.00 0.00 O ATOM 741 CB VAL A 51 1.165 11.148 -0.325 1.00 0.00 C ATOM 742 CG1 VAL A 51 2.418 10.293 -0.561 1.00 0.00 C ATOM 743 CG2 VAL A 51 1.524 12.639 -0.357 1.00 0.00 C ATOM 0 H VAL A 51 1.282 11.470 -2.840 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.294 9.790 -1.058 1.00 0.00 H new ATOM 0 HB VAL A 51 0.777 10.923 0.668 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.189 10.572 0.157 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.169 9.239 -0.435 1.00 0.00 H new ATOM 0 HG13 VAL A 51 2.787 10.460 -1.573 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.322 12.837 0.359 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.859 12.911 -1.358 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.647 13.230 -0.095 1.00 0.00 H new ATOM 753 N CYS A 52 -1.824 11.754 0.000 1.00 0.00 N ATOM 754 CA CYS A 52 -3.108 12.432 0.188 1.00 0.00 C ATOM 755 C CYS A 52 -2.954 13.953 0.084 1.00 0.00 C ATOM 756 O CYS A 52 -1.994 14.500 0.627 1.00 0.00 O ATOM 757 CB CYS A 52 -3.684 12.031 1.550 1.00 0.00 C ATOM 758 SG CYS A 52 -5.450 12.329 1.747 1.00 0.00 S ATOM 0 H CYS A 52 -1.454 11.334 0.852 1.00 0.00 H new ATOM 0 HA CYS A 52 -3.794 12.127 -0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.489 10.971 1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -3.150 12.576 2.328 1.00 0.00 H new ATOM 763 N GLU A 53 -3.858 14.650 -0.621 1.00 0.00 N ATOM 764 CA GLU A 53 -3.721 16.098 -0.788 1.00 0.00 C ATOM 765 C GLU A 53 -3.795 16.849 0.552 1.00 0.00 C ATOM 766 O GLU A 53 -4.518 16.459 1.473 1.00 0.00 O ATOM 767 CB GLU A 53 -4.723 16.660 -1.814 1.00 0.00 C ATOM 768 CG GLU A 53 -4.067 16.976 -3.167 1.00 0.00 C ATOM 769 CD GLU A 53 -3.205 18.241 -3.149 1.00 0.00 C ATOM 770 OE1 GLU A 53 -2.828 18.674 -2.037 1.00 0.00 O ATOM 771 OE2 GLU A 53 -2.934 18.752 -4.255 1.00 0.00 O ATOM 0 H GLU A 53 -4.675 14.241 -1.075 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.723 16.269 -1.190 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.527 15.940 -1.964 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.177 17.566 -1.414 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.450 16.130 -3.469 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.846 17.087 -3.922 1.00 0.00 H new ATOM 778 N GLU A 54 -3.043 17.952 0.630 1.00 0.00 N ATOM 779 CA GLU A 54 -2.833 18.747 1.830 1.00 0.00 C ATOM 780 C GLU A 54 -4.119 19.489 2.201 1.00 0.00 C ATOM 781 O GLU A 54 -4.288 20.668 1.899 1.00 0.00 O ATOM 782 CB GLU A 54 -1.646 19.695 1.607 1.00 0.00 C ATOM 783 CG GLU A 54 -1.194 20.371 2.910 1.00 0.00 C ATOM 784 CD GLU A 54 0.044 21.232 2.682 1.00 0.00 C ATOM 785 OE1 GLU A 54 1.101 20.633 2.386 1.00 0.00 O ATOM 786 OE2 GLU A 54 -0.088 22.469 2.806 1.00 0.00 O ATOM 0 H GLU A 54 -2.546 18.325 -0.179 1.00 0.00 H new ATOM 0 HA GLU A 54 -2.588 18.102 2.674 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -0.812 19.137 1.180 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.924 20.459 0.880 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.002 20.988 3.302 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.979 19.611 3.662 1.00 0.00 H new ATOM 793 N GLY A 55 -5.026 18.773 2.857 1.00 0.00 N ATOM 794 CA GLY A 55 -6.354 19.254 3.205 1.00 0.00 C ATOM 795 C GLY A 55 -7.276 18.080 3.520 1.00 0.00 C ATOM 796 O GLY A 55 -8.220 18.214 4.299 1.00 0.00 O ATOM 0 H GLY A 55 -4.851 17.818 3.168 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -6.293 19.919 4.067 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.765 19.837 2.381 1.00 0.00 H new ATOM 800 N PHE A 56 -6.994 16.919 2.923 1.00 0.00 N ATOM 801 CA PHE A 56 -7.722 15.693 3.171 1.00 0.00 C ATOM 802 C PHE A 56 -6.891 14.793 4.080 1.00 0.00 C ATOM 803 O PHE A 56 -5.689 15.007 4.221 1.00 0.00 O ATOM 804 CB PHE A 56 -8.001 15.024 1.834 1.00 0.00 C ATOM 805 CG PHE A 56 -8.660 15.945 0.831 1.00 0.00 C ATOM 806 CD1 PHE A 56 -10.019 16.284 0.949 1.00 0.00 C ATOM 807 CD2 PHE A 56 -7.889 16.510 -0.198 1.00 0.00 C ATOM 808 CE1 PHE A 56 -10.627 17.095 -0.023 1.00 0.00 C ATOM 809 CE2 PHE A 56 -8.491 17.331 -1.165 1.00 0.00 C ATOM 810 CZ PHE A 56 -9.867 17.611 -1.087 1.00 0.00 C ATOM 0 H PHE A 56 -6.240 16.813 2.245 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.670 15.894 3.670 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -7.064 14.655 1.417 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -8.641 14.157 1.996 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -10.595 15.921 1.787 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -6.828 16.312 -0.246 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -11.680 17.323 0.047 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -7.899 17.747 -1.967 1.00 0.00 H new ATOM 0 HZ PHE A 56 -10.339 18.221 -1.843 1.00 0.00 H new ATOM 820 N TYR A 57 -7.533 13.796 4.690 1.00 0.00 N ATOM 821 CA TYR A 57 -6.904 12.804 5.539 1.00 0.00 C ATOM 822 C TYR A 57 -7.372 11.421 5.118 1.00 0.00 C ATOM 823 O TYR A 57 -8.500 11.258 4.657 1.00 0.00 O ATOM 824 CB TYR A 57 -7.275 13.035 7.007 1.00 0.00 C ATOM 825 CG TYR A 57 -6.578 14.211 7.648 1.00 0.00 C ATOM 826 CD1 TYR A 57 -6.998 15.523 7.369 1.00 0.00 C ATOM 827 CD2 TYR A 57 -5.511 13.991 8.535 1.00 0.00 C ATOM 828 CE1 TYR A 57 -6.370 16.612 7.992 1.00 0.00 C ATOM 829 CE2 TYR A 57 -4.921 15.076 9.205 1.00 0.00 C ATOM 830 CZ TYR A 57 -5.358 16.387 8.939 1.00 0.00 C ATOM 831 OH TYR A 57 -4.758 17.449 9.546 1.00 0.00 O ATOM 0 H TYR A 57 -8.540 13.659 4.598 1.00 0.00 H new ATOM 0 HA TYR A 57 -5.822 12.886 5.434 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.352 13.184 7.078 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -7.040 12.135 7.575 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -7.806 15.693 6.673 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.145 12.989 8.702 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -6.664 17.621 7.744 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.133 14.904 9.923 1.00 0.00 H new ATOM 0 HH TYR A 57 -4.080 17.126 10.175 1.00 0.00 H new ATOM 841 N ARG A 58 -6.515 10.420 5.303 1.00 0.00 N ATOM 842 CA ARG A 58 -6.872 9.032 5.085 1.00 0.00 C ATOM 843 C ARG A 58 -7.891 8.630 6.148 1.00 0.00 C ATOM 844 O ARG A 58 -7.483 8.177 7.215 1.00 0.00 O ATOM 845 CB ARG A 58 -5.643 8.126 5.227 1.00 0.00 C ATOM 846 CG ARG A 58 -4.412 8.533 4.413 1.00 0.00 C ATOM 847 CD ARG A 58 -3.242 7.601 4.773 1.00 0.00 C ATOM 848 NE ARG A 58 -3.686 6.200 4.912 1.00 0.00 N ATOM 849 CZ ARG A 58 -3.717 5.276 3.944 1.00 0.00 C ATOM 850 NH1 ARG A 58 -2.860 5.328 2.922 1.00 0.00 N ATOM 851 NH2 ARG A 58 -4.629 4.300 4.000 1.00 0.00 N ATOM 0 H ARG A 58 -5.552 10.555 5.609 1.00 0.00 H new ATOM 0 HA ARG A 58 -7.279 8.921 4.080 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.362 8.090 6.280 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -5.927 7.114 4.938 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -4.629 8.471 3.347 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.147 9.569 4.624 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -2.474 7.665 4.002 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.785 7.933 5.706 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.000 5.907 5.837 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -2.171 6.078 2.872 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -2.894 4.618 2.191 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.292 4.265 4.775 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -4.662 3.590 3.268 1.00 0.00 H new ATOM 865 N ASN A 59 -9.194 8.781 5.884 1.00 0.00 N ATOM 866 CA ASN A 59 -10.219 8.334 6.827 1.00 0.00 C ATOM 867 C ASN A 59 -9.962 6.882 7.234 1.00 0.00 C ATOM 868 O ASN A 59 -10.036 6.548 8.413 1.00 0.00 O ATOM 869 CB ASN A 59 -11.621 8.518 6.243 1.00 0.00 C ATOM 870 CG ASN A 59 -12.678 7.841 7.107 1.00 0.00 C ATOM 871 OD1 ASN A 59 -12.665 7.963 8.325 1.00 0.00 O ATOM 872 ND2 ASN A 59 -13.592 7.098 6.492 1.00 0.00 N ATOM 0 H ASN A 59 -9.559 9.206 5.032 1.00 0.00 H new ATOM 0 HA ASN A 59 -10.163 8.951 7.724 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -11.845 9.581 6.159 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -11.654 8.105 5.235 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -14.305 6.613 7.036 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -13.580 7.013 5.476 1.00 0.00 H new ATOM 879 N LYS A 60 -9.648 6.031 6.255 1.00 0.00 N ATOM 880 CA LYS A 60 -9.158 4.682 6.504 1.00 0.00 C ATOM 881 C LYS A 60 -8.447 4.141 5.258 1.00 0.00 C ATOM 882 O LYS A 60 -7.266 4.419 5.035 1.00 0.00 O ATOM 883 CB LYS A 60 -10.254 3.753 7.073 1.00 0.00 C ATOM 884 CG LYS A 60 -11.679 4.065 6.585 1.00 0.00 C ATOM 885 CD LYS A 60 -12.692 2.963 6.934 1.00 0.00 C ATOM 886 CE LYS A 60 -13.282 3.066 8.351 1.00 0.00 C ATOM 887 NZ LYS A 60 -12.305 2.767 9.411 1.00 0.00 N ATOM 0 H LYS A 60 -9.728 6.263 5.265 1.00 0.00 H new ATOM 0 HA LYS A 60 -8.410 4.718 7.296 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -10.012 2.724 6.809 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -10.235 3.816 8.161 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -12.009 5.006 7.025 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -11.663 4.207 5.504 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -13.507 2.994 6.211 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -12.207 1.993 6.826 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -13.675 4.072 8.501 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -14.124 2.379 8.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -12.801 2.391 10.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.623 2.062 9.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -11.800 3.637 9.673 1.00 0.00 H new ATOM 901 N ASP A 61 -9.170 3.404 4.411 1.00 0.00 N ATOM 902 CA ASP A 61 -8.626 2.766 3.216 1.00 0.00 C ATOM 903 C ASP A 61 -8.355 3.803 2.121 1.00 0.00 C ATOM 904 O ASP A 61 -9.074 3.873 1.129 1.00 0.00 O ATOM 905 CB ASP A 61 -9.592 1.667 2.749 1.00 0.00 C ATOM 906 CG ASP A 61 -9.111 0.974 1.475 1.00 0.00 C ATOM 907 OD1 ASP A 61 -7.884 0.763 1.364 1.00 0.00 O ATOM 908 OD2 ASP A 61 -9.985 0.662 0.638 1.00 0.00 O ATOM 0 H ASP A 61 -10.167 3.233 4.541 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.667 2.303 3.449 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -9.707 0.927 3.541 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -10.576 2.102 2.574 1.00 0.00 H new ATOM 913 N ASP A 62 -7.313 4.615 2.317 1.00 0.00 N ATOM 914 CA ASP A 62 -6.901 5.740 1.477 1.00 0.00 C ATOM 915 C ASP A 62 -8.081 6.626 1.047 1.00 0.00 C ATOM 916 O ASP A 62 -8.035 7.297 0.018 1.00 0.00 O ATOM 917 CB ASP A 62 -6.129 5.204 0.255 1.00 0.00 C ATOM 918 CG ASP A 62 -4.861 4.437 0.630 1.00 0.00 C ATOM 919 OD1 ASP A 62 -4.977 3.402 1.324 1.00 0.00 O ATOM 920 OD2 ASP A 62 -3.770 4.907 0.238 1.00 0.00 O ATOM 0 H ASP A 62 -6.695 4.495 3.120 1.00 0.00 H new ATOM 0 HA ASP A 62 -6.249 6.382 2.069 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -6.784 4.550 -0.322 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.862 6.039 -0.392 1.00 0.00 H new ATOM 925 N LYS A 63 -9.121 6.691 1.882 1.00 0.00 N ATOM 926 CA LYS A 63 -10.274 7.540 1.649 1.00 0.00 C ATOM 927 C LYS A 63 -9.915 8.954 2.107 1.00 0.00 C ATOM 928 O LYS A 63 -10.170 9.324 3.252 1.00 0.00 O ATOM 929 CB LYS A 63 -11.504 6.965 2.369 1.00 0.00 C ATOM 930 CG LYS A 63 -11.857 5.521 1.976 1.00 0.00 C ATOM 931 CD LYS A 63 -12.007 5.320 0.460 1.00 0.00 C ATOM 932 CE LYS A 63 -12.386 3.877 0.104 1.00 0.00 C ATOM 933 NZ LYS A 63 -13.700 3.490 0.646 1.00 0.00 N ATOM 0 H LYS A 63 -9.179 6.148 2.744 1.00 0.00 H new ATOM 0 HA LYS A 63 -10.535 7.579 0.591 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.330 7.003 3.444 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.362 7.604 2.162 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -11.082 4.851 2.349 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -12.788 5.236 2.467 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.769 5.999 0.078 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -11.071 5.581 -0.034 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -12.396 3.764 -0.980 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -11.624 3.199 0.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -13.987 2.576 0.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -13.638 3.407 1.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -14.404 4.214 0.399 1.00 0.00 H new ATOM 947 N CYS A 64 -9.277 9.711 1.212 1.00 0.00 N ATOM 948 CA CYS A 64 -8.877 11.096 1.429 1.00 0.00 C ATOM 949 C CYS A 64 -10.101 11.993 1.639 1.00 0.00 C ATOM 950 O CYS A 64 -10.664 12.496 0.670 1.00 0.00 O ATOM 951 CB CYS A 64 -8.019 11.592 0.254 1.00 0.00 C ATOM 952 SG CYS A 64 -6.290 11.077 0.307 1.00 0.00 S ATOM 0 H CYS A 64 -9.018 9.363 0.289 1.00 0.00 H new ATOM 0 HA CYS A 64 -8.275 11.145 2.336 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -8.461 11.235 -0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -8.058 12.681 0.228 1.00 0.00 H new ATOM 957 N VAL A 65 -10.482 12.250 2.895 1.00 0.00 N ATOM 958 CA VAL A 65 -11.487 13.244 3.272 1.00 0.00 C ATOM 959 C VAL A 65 -10.982 14.001 4.506 1.00 0.00 C ATOM 960 O VAL A 65 -10.204 13.451 5.279 1.00 0.00 O ATOM 961 CB VAL A 65 -12.865 12.599 3.503 1.00 0.00 C ATOM 962 CG1 VAL A 65 -13.456 12.058 2.195 1.00 0.00 C ATOM 963 CG2 VAL A 65 -12.820 11.468 4.536 1.00 0.00 C ATOM 0 H VAL A 65 -10.088 11.758 3.697 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.629 13.952 2.456 1.00 0.00 H new ATOM 0 HB VAL A 65 -13.503 13.393 3.892 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -14.429 11.609 2.394 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -13.572 12.875 1.483 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -12.788 11.305 1.778 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -13.818 11.049 4.660 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -12.139 10.689 4.193 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -12.470 11.861 5.491 1.00 0.00 H new ATOM 973 N SER A 66 -11.338 15.277 4.664 1.00 0.00 N ATOM 974 CA SER A 66 -10.749 16.149 5.676 1.00 0.00 C ATOM 975 C SER A 66 -10.950 15.654 7.112 1.00 0.00 C ATOM 976 O SER A 66 -11.831 14.837 7.376 1.00 0.00 O ATOM 977 CB SER A 66 -11.287 17.564 5.463 1.00 0.00 C ATOM 978 OG SER A 66 -11.007 17.942 4.129 1.00 0.00 O ATOM 0 H SER A 66 -12.046 15.734 4.090 1.00 0.00 H new ATOM 0 HA SER A 66 -9.667 16.143 5.548 1.00 0.00 H new ATOM 0 HB2 SER A 66 -12.360 17.596 5.651 1.00 0.00 H new ATOM 0 HB3 SER A 66 -10.820 18.258 6.162 1.00 0.00 H new ATOM 0 HG SER A 66 -10.043 18.080 4.024 1.00 0.00 H new ATOM 984 N ALA A 67 -10.123 16.171 8.035 1.00 0.00 N ATOM 985 CA ALA A 67 -10.081 15.800 9.449 1.00 0.00 C ATOM 986 C ALA A 67 -11.486 15.638 10.024 1.00 0.00 C ATOM 987 O ALA A 67 -11.800 14.630 10.645 1.00 0.00 O ATOM 988 CB ALA A 67 -9.305 16.853 10.246 1.00 0.00 C ATOM 0 H ALA A 67 -9.438 16.889 7.801 1.00 0.00 H new ATOM 0 HA ALA A 67 -9.572 14.839 9.529 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -9.280 16.568 11.298 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -8.287 16.921 9.864 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -9.796 17.821 10.145 1.00 0.00 H new ATOM 994 N GLU A 68 -12.332 16.632 9.760 1.00 0.00 N ATOM 995 CA GLU A 68 -13.738 16.653 10.127 1.00 0.00 C ATOM 996 C GLU A 68 -14.415 15.321 9.781 1.00 0.00 C ATOM 997 O GLU A 68 -15.002 14.666 10.638 1.00 0.00 O ATOM 998 CB GLU A 68 -14.436 17.822 9.404 1.00 0.00 C ATOM 999 CG GLU A 68 -13.629 19.132 9.399 1.00 0.00 C ATOM 1000 CD GLU A 68 -13.136 19.519 10.789 1.00 0.00 C ATOM 1001 OE1 GLU A 68 -14.002 19.847 11.628 1.00 0.00 O ATOM 1002 OE2 GLU A 68 -11.902 19.470 10.983 1.00 0.00 O ATOM 0 H GLU A 68 -12.041 17.475 9.265 1.00 0.00 H new ATOM 0 HA GLU A 68 -13.821 16.795 11.205 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -14.638 17.529 8.374 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -15.400 18.004 9.878 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -12.775 19.026 8.730 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -14.249 19.935 9.000 1.00 0.00 H new ATOM 1009 N ASP A 69 -14.321 14.927 8.511 1.00 0.00 N ATOM 1010 CA ASP A 69 -14.955 13.732 7.974 1.00 0.00 C ATOM 1011 C ASP A 69 -14.303 12.497 8.585 1.00 0.00 C ATOM 1012 O ASP A 69 -14.993 11.606 9.070 1.00 0.00 O ATOM 1013 CB ASP A 69 -14.814 13.709 6.446 1.00 0.00 C ATOM 1014 CG ASP A 69 -15.330 14.985 5.792 1.00 0.00 C ATOM 1015 OD1 ASP A 69 -14.512 15.921 5.664 1.00 0.00 O ATOM 1016 OD2 ASP A 69 -16.528 15.000 5.436 1.00 0.00 O ATOM 0 H ASP A 69 -13.788 15.446 7.813 1.00 0.00 H new ATOM 0 HA ASP A 69 -16.016 13.737 8.225 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -13.765 13.569 6.183 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -15.360 12.854 6.047 1.00 0.00 H new ATOM 1021 N CYS A 70 -12.966 12.466 8.561 1.00 0.00 N ATOM 1022 CA CYS A 70 -12.142 11.444 9.204 1.00 0.00 C ATOM 1023 C CYS A 70 -12.662 11.131 10.611 1.00 0.00 C ATOM 1024 O CYS A 70 -12.920 9.977 10.943 1.00 0.00 O ATOM 1025 CB CYS A 70 -10.673 11.907 9.214 1.00 0.00 C ATOM 1026 SG CYS A 70 -9.738 11.680 10.752 1.00 0.00 S ATOM 0 H CYS A 70 -12.413 13.174 8.078 1.00 0.00 H new ATOM 0 HA CYS A 70 -12.201 10.515 8.638 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -10.147 11.378 8.419 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -10.652 12.967 8.960 1.00 0.00 H new ATOM 1031 N GLU A 71 -12.853 12.167 11.426 1.00 0.00 N ATOM 1032 CA GLU A 71 -13.361 12.033 12.777 1.00 0.00 C ATOM 1033 C GLU A 71 -14.810 11.551 12.737 1.00 0.00 C ATOM 1034 O GLU A 71 -15.114 10.469 13.234 1.00 0.00 O ATOM 1035 CB GLU A 71 -13.219 13.377 13.501 1.00 0.00 C ATOM 1036 CG GLU A 71 -11.742 13.674 13.792 1.00 0.00 C ATOM 1037 CD GLU A 71 -11.551 15.089 14.327 1.00 0.00 C ATOM 1038 OE1 GLU A 71 -12.094 15.357 15.420 1.00 0.00 O ATOM 1039 OE2 GLU A 71 -10.881 15.880 13.627 1.00 0.00 O ATOM 0 H GLU A 71 -12.655 13.131 11.157 1.00 0.00 H new ATOM 0 HA GLU A 71 -12.786 11.290 13.330 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -13.643 14.173 12.889 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -13.783 13.356 14.433 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -11.361 12.955 14.518 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -11.158 13.547 12.881 1.00 0.00 H new ATOM 1046 N LEU A 72 -15.702 12.353 12.147 1.00 0.00 N ATOM 1047 CA LEU A 72 -17.139 12.106 12.159 1.00 0.00 C ATOM 1048 C LEU A 72 -17.495 10.696 11.684 1.00 0.00 C ATOM 1049 O LEU A 72 -18.423 10.098 12.219 1.00 0.00 O ATOM 1050 CB LEU A 72 -17.868 13.161 11.315 1.00 0.00 C ATOM 1051 CG LEU A 72 -17.879 14.559 11.960 1.00 0.00 C ATOM 1052 CD1 LEU A 72 -18.283 15.599 10.909 1.00 0.00 C ATOM 1053 CD2 LEU A 72 -18.859 14.636 13.139 1.00 0.00 C ATOM 0 H LEU A 72 -15.439 13.200 11.643 1.00 0.00 H new ATOM 0 HA LEU A 72 -17.470 12.184 13.194 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -17.393 13.224 10.336 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -18.896 12.837 11.150 1.00 0.00 H new ATOM 0 HG LEU A 72 -16.876 14.760 12.337 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -18.292 16.590 11.363 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -17.567 15.582 10.087 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -19.278 15.365 10.529 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -18.836 15.639 13.566 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -19.867 14.413 12.789 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -18.570 13.911 13.900 1.00 0.00 H new ATOM 1065 N ASP A 73 -16.768 10.163 10.696 1.00 0.00 N ATOM 1066 CA ASP A 73 -16.996 8.819 10.175 1.00 0.00 C ATOM 1067 C ASP A 73 -16.921 7.752 11.273 1.00 0.00 C ATOM 1068 O ASP A 73 -17.611 6.738 11.199 1.00 0.00 O ATOM 1069 CB ASP A 73 -16.001 8.507 9.055 1.00 0.00 C ATOM 1070 CG ASP A 73 -16.322 7.168 8.396 1.00 0.00 C ATOM 1071 OD1 ASP A 73 -17.444 7.056 7.855 1.00 0.00 O ATOM 1072 OD2 ASP A 73 -15.435 6.288 8.410 1.00 0.00 O ATOM 0 H ASP A 73 -16.003 10.657 10.236 1.00 0.00 H new ATOM 0 HA ASP A 73 -18.008 8.794 9.771 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -16.029 9.300 8.308 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -14.989 8.484 9.459 1.00 0.00 H new