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 17 SER OG : rot -143:sc= 0.0531 USER MOD Set 1.2: A 47 HIS : no HE2:sc= 0.436 K(o=0.49,f=-5.2!) USER MOD Set 2.1: A 12 TYR OH : rot -142:sc= 1.15 USER MOD Set 2.2: A 48 GLN : amide:sc= 0.0762 K(o=1.2,f=-1.7) USER MOD Single : A 9 ASN : amide:sc= 1.31 K(o=1.3,f=-0.18) USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= 2.01 (180deg=1.81) USER MOD Single : A 14 SER OG : rot 180:sc= 0.11 USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0.573 (180deg=0.554) USER MOD Single : A 20 CYS SG : rot 180:sc= -0.127 USER MOD Single : A 22 LYS NZ :NH3+ 157:sc= 1.4 (180deg=0.771) USER MOD Single : A 23 LYS NZ :NH3+ -168:sc= 1.34 (180deg=1.15) USER MOD Single : A 25 LYS NZ :NH3+ -152:sc= 1.11 (180deg=0.411) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -0.0515 K(o=-0.052,f=-8!) USER MOD Single : A 60 LYS NZ :NH3+ -173:sc=-0.00192 (180deg=-0.0749) USER MOD Single : A 63 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0886) USER MOD Single : A 66 SER OG : rot -43:sc= 0.131 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -3.110 9.603 -8.152 1.00 0.00 N ATOM 84 CA CYS A 6 -3.114 11.062 -8.063 1.00 0.00 C ATOM 85 C CYS A 6 -4.389 11.602 -8.707 1.00 0.00 C ATOM 86 O CYS A 6 -5.148 10.856 -9.325 1.00 0.00 O ATOM 87 CB CYS A 6 -1.879 11.658 -8.756 1.00 0.00 C ATOM 88 SG CYS A 6 -0.360 11.678 -7.783 1.00 0.00 S ATOM 0 HA CYS A 6 -3.082 11.351 -7.012 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.694 11.096 -9.671 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.111 12.681 -9.052 1.00 0.00 H new ATOM 93 N GLY A 7 -4.644 12.906 -8.582 1.00 0.00 N ATOM 94 CA GLY A 7 -5.774 13.549 -9.242 1.00 0.00 C ATOM 95 C GLY A 7 -7.054 13.377 -8.427 1.00 0.00 C ATOM 96 O GLY A 7 -7.799 14.337 -8.243 1.00 0.00 O ATOM 0 H GLY A 7 -4.074 13.540 -8.022 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.565 14.610 -9.378 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.911 13.122 -10.235 1.00 0.00 H new ATOM 100 N GLU A 8 -7.287 12.170 -7.901 1.00 0.00 N ATOM 101 CA GLU A 8 -8.350 11.858 -6.952 1.00 0.00 C ATOM 102 C GLU A 8 -8.068 12.547 -5.608 1.00 0.00 C ATOM 103 O GLU A 8 -7.808 11.882 -4.609 1.00 0.00 O ATOM 104 CB GLU A 8 -8.426 10.332 -6.790 1.00 0.00 C ATOM 105 CG GLU A 8 -8.728 9.621 -8.117 1.00 0.00 C ATOM 106 CD GLU A 8 -8.767 8.107 -7.937 1.00 0.00 C ATOM 107 OE1 GLU A 8 -9.745 7.634 -7.319 1.00 0.00 O ATOM 108 OE2 GLU A 8 -7.819 7.452 -8.421 1.00 0.00 O ATOM 0 H GLU A 8 -6.717 11.357 -8.136 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.309 12.226 -7.318 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.482 9.964 -6.389 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.199 10.084 -6.063 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.684 9.968 -8.509 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.968 9.883 -8.854 1.00 0.00 H new ATOM 115 N ASN A 9 -8.088 13.886 -5.598 1.00 0.00 N ATOM 116 CA ASN A 9 -7.644 14.740 -4.501 1.00 0.00 C ATOM 117 C ASN A 9 -6.390 14.187 -3.816 1.00 0.00 C ATOM 118 O ASN A 9 -6.319 14.074 -2.589 1.00 0.00 O ATOM 119 CB ASN A 9 -8.794 15.175 -3.576 1.00 0.00 C ATOM 120 CG ASN A 9 -9.564 14.038 -2.916 1.00 0.00 C ATOM 121 OD1 ASN A 9 -10.755 13.869 -3.154 1.00 0.00 O ATOM 122 ND2 ASN A 9 -8.912 13.276 -2.051 1.00 0.00 N ATOM 0 H ASN A 9 -8.431 14.424 -6.394 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.311 15.687 -4.925 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -8.387 15.818 -2.795 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.494 15.779 -4.153 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.401 12.525 -1.563 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -7.921 13.440 -1.873 1.00 0.00 H new ATOM 129 N GLU A 10 -5.386 13.888 -4.649 1.00 0.00 N ATOM 130 CA GLU A 10 -4.077 13.371 -4.289 1.00 0.00 C ATOM 131 C GLU A 10 -3.040 13.965 -5.247 1.00 0.00 C ATOM 132 O GLU A 10 -3.360 14.186 -6.417 1.00 0.00 O ATOM 133 CB GLU A 10 -4.073 11.840 -4.415 1.00 0.00 C ATOM 134 CG GLU A 10 -4.703 11.150 -3.208 1.00 0.00 C ATOM 135 CD GLU A 10 -4.749 9.636 -3.355 1.00 0.00 C ATOM 136 OE1 GLU A 10 -3.653 9.034 -3.300 1.00 0.00 O ATOM 137 OE2 GLU A 10 -5.873 9.107 -3.483 1.00 0.00 O ATOM 0 H GLU A 10 -5.481 14.012 -5.657 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.839 13.643 -3.261 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.614 11.552 -5.317 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.047 11.492 -4.533 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.138 11.407 -2.312 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.715 11.528 -3.066 1.00 0.00 H new ATOM 144 N LYS A 11 -1.811 14.181 -4.767 1.00 0.00 N ATOM 145 CA LYS A 11 -0.663 14.608 -5.559 1.00 0.00 C ATOM 146 C LYS A 11 0.561 13.777 -5.171 1.00 0.00 C ATOM 147 O LYS A 11 0.590 13.186 -4.094 1.00 0.00 O ATOM 148 CB LYS A 11 -0.411 16.121 -5.432 1.00 0.00 C ATOM 149 CG LYS A 11 0.292 16.594 -4.146 1.00 0.00 C ATOM 150 CD LYS A 11 -0.622 16.634 -2.917 1.00 0.00 C ATOM 151 CE LYS A 11 0.172 17.144 -1.707 1.00 0.00 C ATOM 152 NZ LYS A 11 -0.702 17.391 -0.549 1.00 0.00 N ATOM 0 H LYS A 11 -1.585 14.058 -3.780 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.875 14.432 -6.614 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.187 16.440 -6.285 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.370 16.634 -5.505 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.133 15.933 -3.939 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.703 17.590 -4.313 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.476 17.285 -3.106 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.019 15.639 -2.713 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.935 16.414 -1.438 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.692 18.064 -1.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.121 17.503 0.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.253 18.258 -0.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.350 16.587 -0.425 1.00 0.00 H new ATOM 166 N TYR A 12 1.566 13.709 -6.046 1.00 0.00 N ATOM 167 CA TYR A 12 2.723 12.845 -5.860 1.00 0.00 C ATOM 168 C TYR A 12 3.661 13.404 -4.788 1.00 0.00 C ATOM 169 O TYR A 12 3.929 14.604 -4.787 1.00 0.00 O ATOM 170 CB TYR A 12 3.425 12.661 -7.207 1.00 0.00 C ATOM 171 CG TYR A 12 4.355 11.468 -7.284 1.00 0.00 C ATOM 172 CD1 TYR A 12 3.826 10.167 -7.189 1.00 0.00 C ATOM 173 CD2 TYR A 12 5.705 11.646 -7.638 1.00 0.00 C ATOM 174 CE1 TYR A 12 4.621 9.056 -7.510 1.00 0.00 C ATOM 175 CE2 TYR A 12 6.503 10.531 -7.945 1.00 0.00 C ATOM 176 CZ TYR A 12 5.948 9.241 -7.928 1.00 0.00 C ATOM 177 OH TYR A 12 6.716 8.152 -8.211 1.00 0.00 O ATOM 0 H TYR A 12 1.596 14.256 -6.906 1.00 0.00 H new ATOM 0 HA TYR A 12 2.400 11.868 -5.502 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.667 12.563 -7.985 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.995 13.563 -7.429 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.805 10.023 -6.868 1.00 0.00 H new ATOM 0 HD2 TYR A 12 6.128 12.639 -7.674 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.212 8.059 -7.435 1.00 0.00 H new ATOM 0 HE2 TYR A 12 7.545 10.666 -8.194 1.00 0.00 H new ATOM 0 HH TYR A 12 7.633 8.309 -7.902 1.00 0.00 H new ATOM 187 N ASP A 13 4.158 12.550 -3.886 1.00 0.00 N ATOM 188 CA ASP A 13 5.087 12.946 -2.836 1.00 0.00 C ATOM 189 C ASP A 13 5.988 11.770 -2.455 1.00 0.00 C ATOM 190 O ASP A 13 5.624 10.606 -2.625 1.00 0.00 O ATOM 191 CB ASP A 13 4.298 13.442 -1.617 1.00 0.00 C ATOM 192 CG ASP A 13 5.180 14.007 -0.504 1.00 0.00 C ATOM 193 OD1 ASP A 13 6.299 14.465 -0.827 1.00 0.00 O ATOM 194 OD2 ASP A 13 4.704 13.989 0.651 1.00 0.00 O ATOM 0 H ASP A 13 3.921 11.558 -3.869 1.00 0.00 H new ATOM 0 HA ASP A 13 5.721 13.754 -3.200 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.596 14.211 -1.938 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.707 12.618 -1.217 1.00 0.00 H new ATOM 199 N SER A 14 7.176 12.081 -1.941 1.00 0.00 N ATOM 200 CA SER A 14 8.106 11.132 -1.366 1.00 0.00 C ATOM 201 C SER A 14 7.626 10.725 0.031 1.00 0.00 C ATOM 202 O SER A 14 7.159 11.577 0.781 1.00 0.00 O ATOM 203 CB SER A 14 9.469 11.819 -1.292 1.00 0.00 C ATOM 204 OG SER A 14 9.292 13.138 -0.805 1.00 0.00 O ATOM 0 H SER A 14 7.524 13.040 -1.916 1.00 0.00 H new ATOM 0 HA SER A 14 8.175 10.229 -1.972 1.00 0.00 H new ATOM 0 HB2 SER A 14 10.137 11.261 -0.636 1.00 0.00 H new ATOM 0 HB3 SER A 14 9.935 11.840 -2.277 1.00 0.00 H new ATOM 0 HG SER A 14 10.162 13.587 -0.752 1.00 0.00 H new ATOM 210 N CYS A 15 7.789 9.446 0.380 1.00 0.00 N ATOM 211 CA CYS A 15 7.387 8.859 1.655 1.00 0.00 C ATOM 212 C CYS A 15 5.863 8.811 1.781 1.00 0.00 C ATOM 213 O CYS A 15 5.258 9.672 2.413 1.00 0.00 O ATOM 214 CB CYS A 15 8.042 9.537 2.871 1.00 0.00 C ATOM 215 SG CYS A 15 8.412 8.419 4.254 1.00 0.00 S ATOM 0 H CYS A 15 8.222 8.766 -0.245 1.00 0.00 H new ATOM 0 HA CYS A 15 7.760 7.835 1.656 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.968 10.014 2.549 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.383 10.329 3.228 1.00 0.00 H new ATOM 220 N GLY A 16 5.233 7.801 1.179 1.00 0.00 N ATOM 221 CA GLY A 16 3.792 7.651 1.216 1.00 0.00 C ATOM 222 C GLY A 16 3.355 6.255 1.618 1.00 0.00 C ATOM 223 O GLY A 16 3.450 5.926 2.799 1.00 0.00 O ATOM 0 H GLY A 16 5.713 7.069 0.655 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.374 8.373 1.917 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.382 7.886 0.234 1.00 0.00 H new ATOM 227 N SER A 17 2.783 5.482 0.689 1.00 0.00 N ATOM 228 CA SER A 17 2.091 4.219 0.960 1.00 0.00 C ATOM 229 C SER A 17 0.746 4.561 1.621 1.00 0.00 C ATOM 230 O SER A 17 -0.314 4.213 1.109 1.00 0.00 O ATOM 231 CB SER A 17 2.969 3.237 1.748 1.00 0.00 C ATOM 232 OG SER A 17 4.237 3.150 1.123 1.00 0.00 O ATOM 0 H SER A 17 2.789 5.726 -0.301 1.00 0.00 H new ATOM 0 HA SER A 17 1.885 3.678 0.037 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.079 3.574 2.779 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.498 2.255 1.783 1.00 0.00 H new ATOM 0 HG SER A 17 4.565 2.228 1.176 1.00 0.00 H new ATOM 238 N LYS A 18 0.814 5.289 2.737 1.00 0.00 N ATOM 239 CA LYS A 18 -0.235 5.986 3.476 1.00 0.00 C ATOM 240 C LYS A 18 0.384 6.593 4.732 1.00 0.00 C ATOM 241 O LYS A 18 -0.166 6.490 5.826 1.00 0.00 O ATOM 242 CB LYS A 18 -1.520 5.173 3.712 1.00 0.00 C ATOM 243 CG LYS A 18 -1.328 3.809 4.383 1.00 0.00 C ATOM 244 CD LYS A 18 -2.713 3.231 4.709 1.00 0.00 C ATOM 245 CE LYS A 18 -2.636 1.792 5.228 1.00 0.00 C ATOM 246 NZ LYS A 18 -2.334 0.842 4.143 1.00 0.00 N ATOM 0 H LYS A 18 1.715 5.418 3.197 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.619 6.793 2.852 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.197 5.767 4.326 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.012 5.019 2.752 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.781 3.135 3.723 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.737 3.914 5.293 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.199 3.859 5.456 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.336 3.259 3.815 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.868 1.723 5.998 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.582 1.522 5.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.205 -0.110 4.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.121 0.830 3.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.462 1.135 3.658 1.00 0.00 H new ATOM 260 N GLU A 19 1.549 7.220 4.525 1.00 0.00 N ATOM 261 CA GLU A 19 2.377 7.874 5.520 1.00 0.00 C ATOM 262 C GLU A 19 1.510 8.629 6.526 1.00 0.00 C ATOM 263 O GLU A 19 0.674 9.457 6.154 1.00 0.00 O ATOM 264 CB GLU A 19 3.419 8.740 4.794 1.00 0.00 C ATOM 265 CG GLU A 19 4.343 9.632 5.638 1.00 0.00 C ATOM 266 CD GLU A 19 4.663 9.108 7.033 1.00 0.00 C ATOM 267 OE1 GLU A 19 5.314 8.047 7.119 1.00 0.00 O ATOM 268 OE2 GLU A 19 4.217 9.774 7.993 1.00 0.00 O ATOM 0 H GLU A 19 1.956 7.282 3.592 1.00 0.00 H new ATOM 0 HA GLU A 19 2.928 7.148 6.118 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.049 8.076 4.202 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.886 9.383 4.093 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.279 9.771 5.097 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.882 10.615 5.735 1.00 0.00 H new ATOM 275 N CYS A 20 1.742 8.308 7.803 1.00 0.00 N ATOM 276 CA CYS A 20 1.007 8.775 8.971 1.00 0.00 C ATOM 277 C CYS A 20 0.756 10.275 8.918 1.00 0.00 C ATOM 278 O CYS A 20 -0.270 10.735 9.413 1.00 0.00 O ATOM 279 CB CYS A 20 1.671 8.306 10.271 1.00 0.00 C ATOM 280 SG CYS A 20 2.030 6.530 10.295 1.00 0.00 S ATOM 0 H CYS A 20 2.498 7.674 8.059 1.00 0.00 H new ATOM 0 HA CYS A 20 0.019 8.315 8.956 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.599 8.859 10.416 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.020 8.549 11.111 1.00 0.00 H new ATOM 0 HG CYS A 20 2.591 6.216 11.425 1.00 0.00 H new ATOM 285 N ASP A 21 1.659 11.009 8.259 1.00 0.00 N ATOM 286 CA ASP A 21 1.524 12.405 7.874 1.00 0.00 C ATOM 287 C ASP A 21 0.061 12.744 7.575 1.00 0.00 C ATOM 288 O ASP A 21 -0.548 13.571 8.253 1.00 0.00 O ATOM 289 CB ASP A 21 2.357 12.628 6.599 1.00 0.00 C ATOM 290 CG ASP A 21 2.221 14.055 6.074 1.00 0.00 C ATOM 291 OD1 ASP A 21 2.255 14.980 6.914 1.00 0.00 O ATOM 292 OD2 ASP A 21 2.086 14.194 4.839 1.00 0.00 O ATOM 0 H ASP A 21 2.553 10.615 7.966 1.00 0.00 H new ATOM 0 HA ASP A 21 1.869 13.042 8.688 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.406 12.416 6.808 1.00 0.00 H new ATOM 0 HB3 ASP A 21 2.038 11.926 5.829 1.00 0.00 H new ATOM 297 N LYS A 22 -0.479 12.112 6.530 1.00 0.00 N ATOM 298 CA LYS A 22 -1.863 12.273 6.122 1.00 0.00 C ATOM 299 C LYS A 22 -2.799 11.210 6.691 1.00 0.00 C ATOM 300 O LYS A 22 -3.973 11.224 6.333 1.00 0.00 O ATOM 301 CB LYS A 22 -1.962 12.396 4.594 1.00 0.00 C ATOM 302 CG LYS A 22 -1.402 13.720 4.056 1.00 0.00 C ATOM 303 CD LYS A 22 -2.029 14.936 4.759 1.00 0.00 C ATOM 304 CE LYS A 22 -1.934 16.212 3.920 1.00 0.00 C ATOM 305 NZ LYS A 22 -2.837 16.155 2.759 1.00 0.00 N ATOM 0 H LYS A 22 0.046 11.467 5.940 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.217 13.207 6.560 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.424 11.568 4.134 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.006 12.303 4.295 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.321 13.739 4.193 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -1.589 13.784 2.984 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.076 14.726 4.977 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.530 15.096 5.715 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.185 17.075 4.537 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.908 16.351 3.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.054 17.121 2.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.378 15.631 1.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.719 15.673 3.028 1.00 0.00 H new ATOM 319 N LYS A 23 -2.373 10.300 7.570 1.00 0.00 N ATOM 320 CA LYS A 23 -3.277 9.319 8.133 1.00 0.00 C ATOM 321 C LYS A 23 -4.013 9.968 9.310 1.00 0.00 C ATOM 322 O LYS A 23 -3.815 9.627 10.475 1.00 0.00 O ATOM 323 CB LYS A 23 -2.537 8.014 8.456 1.00 0.00 C ATOM 324 CG LYS A 23 -3.446 6.789 8.305 1.00 0.00 C ATOM 325 CD LYS A 23 -4.770 7.003 9.044 1.00 0.00 C ATOM 326 CE LYS A 23 -5.618 5.727 9.090 1.00 0.00 C ATOM 327 NZ LYS A 23 -5.850 5.177 7.744 1.00 0.00 N ATOM 0 H LYS A 23 -1.411 10.229 7.900 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.039 9.014 7.416 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.677 7.911 7.795 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.152 8.057 9.475 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.640 6.602 7.249 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.943 5.906 8.699 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.567 7.339 10.061 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.335 7.795 8.553 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.118 4.980 9.707 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.575 5.943 9.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.585 4.443 7.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.161 5.938 7.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.968 4.761 7.382 1.00 0.00 H new ATOM 341 N CYS A 24 -4.899 10.897 8.950 1.00 0.00 N ATOM 342 CA CYS A 24 -5.856 11.575 9.808 1.00 0.00 C ATOM 343 C CYS A 24 -5.228 12.189 11.059 1.00 0.00 C ATOM 344 O CYS A 24 -5.196 11.567 12.113 1.00 0.00 O ATOM 345 CB CYS A 24 -7.007 10.633 10.151 1.00 0.00 C ATOM 346 SG CYS A 24 -8.361 11.479 10.986 1.00 0.00 S ATOM 0 H CYS A 24 -4.967 11.214 7.983 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.248 12.422 9.245 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.380 10.171 9.237 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.637 9.829 10.787 1.00 0.00 H new ATOM 351 N LYS A 25 -4.745 13.430 10.959 1.00 0.00 N ATOM 352 CA LYS A 25 -4.292 14.157 12.135 1.00 0.00 C ATOM 353 C LYS A 25 -5.480 14.354 13.085 1.00 0.00 C ATOM 354 O LYS A 25 -6.441 15.050 12.761 1.00 0.00 O ATOM 355 CB LYS A 25 -3.632 15.481 11.725 1.00 0.00 C ATOM 356 CG LYS A 25 -2.234 15.242 11.132 1.00 0.00 C ATOM 357 CD LYS A 25 -1.191 15.025 12.243 1.00 0.00 C ATOM 358 CE LYS A 25 0.190 14.674 11.677 1.00 0.00 C ATOM 359 NZ LYS A 25 0.190 13.364 11.002 1.00 0.00 N ATOM 0 H LYS A 25 -4.660 13.944 10.082 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.530 13.586 12.665 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.258 15.992 10.994 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.555 16.137 12.592 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.258 14.372 10.476 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.945 16.096 10.519 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.115 15.927 12.850 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.526 14.225 12.903 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.500 15.446 10.972 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.922 14.666 12.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.141 12.946 11.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.492 12.733 11.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.079 13.487 10.005 1.00 0.00 H new ATOM 615 N VAL A 43 3.315 2.264 8.412 1.00 0.00 N ATOM 616 CA VAL A 43 3.771 2.734 7.099 1.00 0.00 C ATOM 617 C VAL A 43 5.261 2.457 6.865 1.00 0.00 C ATOM 618 O VAL A 43 5.925 3.246 6.205 1.00 0.00 O ATOM 619 CB VAL A 43 3.440 4.235 6.935 1.00 0.00 C ATOM 620 CG1 VAL A 43 1.922 4.420 7.029 1.00 0.00 C ATOM 621 CG2 VAL A 43 4.157 5.083 7.999 1.00 0.00 C ATOM 0 HA VAL A 43 3.235 2.170 6.336 1.00 0.00 H new ATOM 0 HB VAL A 43 3.792 4.574 5.961 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.676 5.476 6.915 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.436 3.847 6.239 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.572 4.069 8.000 1.00 0.00 H new ATOM 0 HG21 VAL A 43 3.904 6.134 7.858 1.00 0.00 H new ATOM 0 HG22 VAL A 43 3.841 4.764 8.992 1.00 0.00 H new ATOM 0 HG23 VAL A 43 5.235 4.953 7.902 1.00 0.00 H new ATOM 631 N ARG A 44 5.808 1.341 7.364 1.00 0.00 N ATOM 632 CA ARG A 44 7.250 1.089 7.305 1.00 0.00 C ATOM 633 C ARG A 44 7.758 1.074 5.859 1.00 0.00 C ATOM 634 O ARG A 44 8.885 1.481 5.592 1.00 0.00 O ATOM 635 CB ARG A 44 7.644 -0.206 8.037 1.00 0.00 C ATOM 636 CG ARG A 44 7.574 -0.082 9.567 1.00 0.00 C ATOM 637 CD ARG A 44 6.216 -0.515 10.124 1.00 0.00 C ATOM 638 NE ARG A 44 6.032 -0.089 11.516 1.00 0.00 N ATOM 639 CZ ARG A 44 5.603 1.128 11.886 1.00 0.00 C ATOM 640 NH1 ARG A 44 5.569 2.143 11.018 1.00 0.00 N ATOM 641 NH2 ARG A 44 5.166 1.325 13.131 1.00 0.00 N ATOM 0 H ARG A 44 5.271 0.599 7.813 1.00 0.00 H new ATOM 0 HA ARG A 44 7.733 1.916 7.825 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.986 -1.013 7.714 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.657 -0.485 7.748 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.359 -0.692 10.015 1.00 0.00 H new ATOM 0 HG3 ARG A 44 7.769 0.951 9.855 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.421 -0.095 9.508 1.00 0.00 H new ATOM 0 HD3 ARG A 44 6.128 -1.600 10.062 1.00 0.00 H new ATOM 0 HE ARG A 44 6.244 -0.763 12.252 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.872 2.001 10.055 1.00 0.00 H new ATOM 0 HH12 ARG A 44 5.240 3.060 11.319 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.159 0.553 13.797 1.00 0.00 H new ATOM 0 HH22 ARG A 44 4.839 2.248 13.417 1.00 0.00 H new ATOM 655 N VAL A 45 6.913 0.625 4.930 1.00 0.00 N ATOM 656 CA VAL A 45 7.168 0.703 3.497 1.00 0.00 C ATOM 657 C VAL A 45 7.550 2.120 3.043 1.00 0.00 C ATOM 658 O VAL A 45 8.422 2.253 2.189 1.00 0.00 O ATOM 659 CB VAL A 45 5.951 0.174 2.708 1.00 0.00 C ATOM 660 CG1 VAL A 45 5.962 -1.358 2.676 1.00 0.00 C ATOM 661 CG2 VAL A 45 4.600 0.645 3.269 1.00 0.00 C ATOM 0 H VAL A 45 6.019 0.191 5.159 1.00 0.00 H new ATOM 0 HA VAL A 45 8.029 0.069 3.284 1.00 0.00 H new ATOM 0 HB VAL A 45 6.049 0.586 1.704 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.098 -1.716 2.116 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.876 -1.705 2.194 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.920 -1.744 3.695 1.00 0.00 H new ATOM 0 HG21 VAL A 45 3.792 0.234 2.664 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.494 0.302 4.298 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.555 1.734 3.243 1.00 0.00 H new ATOM 671 N CYS A 46 6.879 3.143 3.593 1.00 0.00 N ATOM 672 CA CYS A 46 6.886 4.557 3.207 1.00 0.00 C ATOM 673 C CYS A 46 7.526 4.839 1.850 1.00 0.00 C ATOM 674 O CYS A 46 8.495 5.591 1.762 1.00 0.00 O ATOM 675 CB CYS A 46 7.511 5.436 4.301 1.00 0.00 C ATOM 676 SG CYS A 46 6.801 7.102 4.385 1.00 0.00 S ATOM 0 H CYS A 46 6.263 2.985 4.391 1.00 0.00 H new ATOM 0 HA CYS A 46 5.835 4.823 3.096 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.383 4.946 5.266 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.583 5.515 4.123 1.00 0.00 H new ATOM 681 N HIS A 47 6.996 4.256 0.772 1.00 0.00 N ATOM 682 CA HIS A 47 7.568 4.504 -0.543 1.00 0.00 C ATOM 683 C HIS A 47 6.872 5.726 -1.132 1.00 0.00 C ATOM 684 O HIS A 47 5.709 5.991 -0.827 1.00 0.00 O ATOM 685 CB HIS A 47 7.501 3.264 -1.446 1.00 0.00 C ATOM 686 CG HIS A 47 6.103 2.845 -1.798 1.00 0.00 C ATOM 687 ND1 HIS A 47 5.211 3.598 -2.522 1.00 0.00 N ATOM 688 CD2 HIS A 47 5.415 1.804 -1.240 1.00 0.00 C ATOM 689 CE1 HIS A 47 3.999 3.060 -2.352 1.00 0.00 C ATOM 690 NE2 HIS A 47 4.062 1.982 -1.550 1.00 0.00 N ATOM 0 H HIS A 47 6.194 3.626 0.785 1.00 0.00 H new ATOM 0 HA HIS A 47 8.634 4.715 -0.458 1.00 0.00 H new ATOM 0 HB2 HIS A 47 8.052 3.465 -2.365 1.00 0.00 H new ATOM 0 HB3 HIS A 47 8.004 2.435 -0.947 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.433 4.418 -3.086 1.00 0.00 H new ATOM 0 HD2 HIS A 47 5.838 0.993 -0.665 1.00 0.00 H new ATOM 0 HE1 HIS A 47 3.092 3.440 -2.798 1.00 0.00 H new ATOM 698 N GLN A 48 7.585 6.479 -1.967 1.00 0.00 N ATOM 699 CA GLN A 48 7.026 7.551 -2.778 1.00 0.00 C ATOM 700 C GLN A 48 5.691 7.130 -3.409 1.00 0.00 C ATOM 701 O GLN A 48 5.578 6.011 -3.910 1.00 0.00 O ATOM 702 CB GLN A 48 8.070 7.923 -3.835 1.00 0.00 C ATOM 703 CG GLN A 48 7.471 8.749 -4.969 1.00 0.00 C ATOM 704 CD GLN A 48 8.572 9.367 -5.821 1.00 0.00 C ATOM 705 OE1 GLN A 48 8.950 8.821 -6.854 1.00 0.00 O ATOM 706 NE2 GLN A 48 9.087 10.521 -5.407 1.00 0.00 N ATOM 0 H GLN A 48 8.589 6.356 -2.099 1.00 0.00 H new ATOM 0 HA GLN A 48 6.803 8.422 -2.161 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.877 8.485 -3.365 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.511 7.014 -4.243 1.00 0.00 H new ATOM 0 HG2 GLN A 48 6.835 8.118 -5.589 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.837 9.535 -4.558 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.751 10.949 -4.544 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.818 10.978 -5.952 1.00 0.00 H new ATOM 715 N ASP A 49 4.680 8.004 -3.367 1.00 0.00 N ATOM 716 CA ASP A 49 3.320 7.666 -3.763 1.00 0.00 C ATOM 717 C ASP A 49 2.500 8.943 -3.934 1.00 0.00 C ATOM 718 O ASP A 49 2.921 10.027 -3.537 1.00 0.00 O ATOM 719 CB ASP A 49 2.700 6.772 -2.670 1.00 0.00 C ATOM 720 CG ASP A 49 1.278 6.275 -2.940 1.00 0.00 C ATOM 721 OD1 ASP A 49 0.899 6.163 -4.126 1.00 0.00 O ATOM 722 OD2 ASP A 49 0.584 6.013 -1.935 1.00 0.00 O ATOM 0 H ASP A 49 4.789 8.969 -3.055 1.00 0.00 H new ATOM 0 HA ASP A 49 3.326 7.132 -4.713 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.346 5.906 -2.527 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.698 7.327 -1.732 1.00 0.00 H new ATOM 727 N CYS A 50 1.321 8.801 -4.530 1.00 0.00 N ATOM 728 CA CYS A 50 0.304 9.833 -4.585 1.00 0.00 C ATOM 729 C CYS A 50 -0.308 9.895 -3.185 1.00 0.00 C ATOM 730 O CYS A 50 -0.836 8.891 -2.715 1.00 0.00 O ATOM 731 CB CYS A 50 -0.705 9.476 -5.680 1.00 0.00 C ATOM 732 SG CYS A 50 -0.045 9.678 -7.353 1.00 0.00 S ATOM 0 H CYS A 50 1.043 7.939 -5.000 1.00 0.00 H new ATOM 0 HA CYS A 50 0.693 10.817 -4.844 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.027 8.443 -5.546 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.590 10.102 -5.568 1.00 0.00 H new ATOM 737 N VAL A 51 -0.167 11.035 -2.499 1.00 0.00 N ATOM 738 CA VAL A 51 -0.646 11.282 -1.142 1.00 0.00 C ATOM 739 C VAL A 51 -1.713 12.379 -1.190 1.00 0.00 C ATOM 740 O VAL A 51 -1.778 13.133 -2.159 1.00 0.00 O ATOM 741 CB VAL A 51 0.539 11.619 -0.216 1.00 0.00 C ATOM 742 CG1 VAL A 51 1.064 13.045 -0.435 1.00 0.00 C ATOM 743 CG2 VAL A 51 0.179 11.429 1.263 1.00 0.00 C ATOM 0 H VAL A 51 0.307 11.846 -2.897 1.00 0.00 H new ATOM 0 HA VAL A 51 -1.112 10.390 -0.723 1.00 0.00 H new ATOM 0 HB VAL A 51 1.330 10.918 -0.480 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.898 13.233 0.241 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.400 13.155 -1.466 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.267 13.761 -0.236 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.041 11.677 1.882 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.654 12.083 1.522 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.107 10.392 1.438 1.00 0.00 H new ATOM 753 N CYS A 52 -2.576 12.443 -0.172 1.00 0.00 N ATOM 754 CA CYS A 52 -3.764 13.290 -0.186 1.00 0.00 C ATOM 755 C CYS A 52 -3.444 14.766 -0.396 1.00 0.00 C ATOM 756 O CYS A 52 -2.442 15.273 0.104 1.00 0.00 O ATOM 757 CB CYS A 52 -4.574 13.132 1.099 1.00 0.00 C ATOM 758 SG CYS A 52 -5.051 11.465 1.577 1.00 0.00 S ATOM 0 H CYS A 52 -2.466 11.905 0.687 1.00 0.00 H new ATOM 0 HA CYS A 52 -4.354 12.951 -1.038 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.997 13.565 1.916 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -5.482 13.727 1.000 1.00 0.00 H new ATOM 763 N GLU A 53 -4.344 15.453 -1.103 1.00 0.00 N ATOM 764 CA GLU A 53 -4.361 16.899 -1.252 1.00 0.00 C ATOM 765 C GLU A 53 -4.428 17.567 0.125 1.00 0.00 C ATOM 766 O GLU A 53 -4.996 17.011 1.063 1.00 0.00 O ATOM 767 CB GLU A 53 -5.577 17.261 -2.115 1.00 0.00 C ATOM 768 CG GLU A 53 -5.748 18.759 -2.392 1.00 0.00 C ATOM 769 CD GLU A 53 -6.981 19.014 -3.254 1.00 0.00 C ATOM 770 OE1 GLU A 53 -7.068 18.371 -4.323 1.00 0.00 O ATOM 771 OE2 GLU A 53 -7.819 19.836 -2.826 1.00 0.00 O ATOM 0 H GLU A 53 -5.106 14.995 -1.603 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.452 17.255 -1.736 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.497 16.737 -3.067 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.477 16.892 -1.622 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.839 19.299 -1.450 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.861 19.144 -2.895 1.00 0.00 H new ATOM 778 N GLU A 54 -3.858 18.766 0.247 1.00 0.00 N ATOM 779 CA GLU A 54 -3.906 19.576 1.456 1.00 0.00 C ATOM 780 C GLU A 54 -5.336 19.625 2.012 1.00 0.00 C ATOM 781 O GLU A 54 -6.266 19.964 1.284 1.00 0.00 O ATOM 782 CB GLU A 54 -3.392 20.996 1.166 1.00 0.00 C ATOM 783 CG GLU A 54 -1.958 21.037 0.606 1.00 0.00 C ATOM 784 CD GLU A 54 -1.912 20.980 -0.921 1.00 0.00 C ATOM 785 OE1 GLU A 54 -2.001 19.850 -1.452 1.00 0.00 O ATOM 786 OE2 GLU A 54 -1.804 22.065 -1.529 1.00 0.00 O ATOM 0 H GLU A 54 -3.339 19.208 -0.512 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.261 19.120 2.207 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.063 21.477 0.455 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -3.430 21.581 2.085 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.467 21.949 0.945 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.391 20.200 1.013 1.00 0.00 H new ATOM 793 N GLY A 55 -5.515 19.257 3.285 1.00 0.00 N ATOM 794 CA GLY A 55 -6.820 19.236 3.939 1.00 0.00 C ATOM 795 C GLY A 55 -7.493 17.863 3.875 1.00 0.00 C ATOM 796 O GLY A 55 -8.379 17.582 4.686 1.00 0.00 O ATOM 0 H GLY A 55 -4.750 18.964 3.892 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -6.703 19.530 4.982 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -7.469 19.976 3.470 1.00 0.00 H new ATOM 800 N PHE A 56 -7.075 17.007 2.937 1.00 0.00 N ATOM 801 CA PHE A 56 -7.553 15.641 2.800 1.00 0.00 C ATOM 802 C PHE A 56 -6.577 14.694 3.497 1.00 0.00 C ATOM 803 O PHE A 56 -5.388 14.995 3.606 1.00 0.00 O ATOM 804 CB PHE A 56 -7.748 15.277 1.321 1.00 0.00 C ATOM 805 CG PHE A 56 -8.847 16.040 0.605 1.00 0.00 C ATOM 806 CD1 PHE A 56 -8.667 17.393 0.259 1.00 0.00 C ATOM 807 CD2 PHE A 56 -9.998 15.360 0.166 1.00 0.00 C ATOM 808 CE1 PHE A 56 -9.655 18.071 -0.476 1.00 0.00 C ATOM 809 CE2 PHE A 56 -10.977 16.033 -0.582 1.00 0.00 C ATOM 810 CZ PHE A 56 -10.813 17.393 -0.893 1.00 0.00 C ATOM 0 H PHE A 56 -6.377 17.258 2.237 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.528 15.545 3.279 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.808 15.447 0.795 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.964 14.211 1.252 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -7.768 17.911 0.559 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -10.129 14.315 0.406 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -9.524 19.115 -0.721 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -11.857 15.505 -0.919 1.00 0.00 H new ATOM 0 HZ PHE A 56 -11.575 17.916 -1.451 1.00 0.00 H new ATOM 820 N TYR A 57 -7.092 13.569 3.995 1.00 0.00 N ATOM 821 CA TYR A 57 -6.382 12.626 4.846 1.00 0.00 C ATOM 822 C TYR A 57 -6.748 11.200 4.444 1.00 0.00 C ATOM 823 O TYR A 57 -7.890 10.947 4.060 1.00 0.00 O ATOM 824 CB TYR A 57 -6.768 12.881 6.306 1.00 0.00 C ATOM 825 CG TYR A 57 -6.176 14.154 6.875 1.00 0.00 C ATOM 826 CD1 TYR A 57 -6.807 15.386 6.631 1.00 0.00 C ATOM 827 CD2 TYR A 57 -4.939 14.125 7.542 1.00 0.00 C ATOM 828 CE1 TYR A 57 -6.202 16.586 7.036 1.00 0.00 C ATOM 829 CE2 TYR A 57 -4.322 15.325 7.931 1.00 0.00 C ATOM 830 CZ TYR A 57 -4.953 16.555 7.680 1.00 0.00 C ATOM 831 OH TYR A 57 -4.350 17.714 8.067 1.00 0.00 O ATOM 0 H TYR A 57 -8.053 13.283 3.807 1.00 0.00 H new ATOM 0 HA TYR A 57 -5.306 12.758 4.731 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -7.854 12.929 6.383 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -6.442 12.036 6.912 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -7.763 15.409 6.129 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -4.463 13.179 7.755 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -6.694 17.530 6.853 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -3.361 15.302 8.424 1.00 0.00 H new ATOM 0 HH TYR A 57 -3.494 17.509 8.498 1.00 0.00 H new ATOM 841 N ARG A 58 -5.770 10.289 4.536 1.00 0.00 N ATOM 842 CA ARG A 58 -5.844 8.876 4.187 1.00 0.00 C ATOM 843 C ARG A 58 -6.768 8.151 5.173 1.00 0.00 C ATOM 844 O ARG A 58 -6.299 7.311 5.941 1.00 0.00 O ATOM 845 CB ARG A 58 -4.429 8.243 4.251 1.00 0.00 C ATOM 846 CG ARG A 58 -3.302 8.957 3.493 1.00 0.00 C ATOM 847 CD ARG A 58 -3.385 8.757 1.976 1.00 0.00 C ATOM 848 NE ARG A 58 -2.707 7.540 1.519 1.00 0.00 N ATOM 849 CZ ARG A 58 -2.188 7.417 0.287 1.00 0.00 C ATOM 850 NH1 ARG A 58 -2.485 8.314 -0.652 1.00 0.00 N ATOM 851 NH2 ARG A 58 -1.382 6.400 -0.019 1.00 0.00 N ATOM 0 H ARG A 58 -4.845 10.544 4.881 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.238 8.779 3.176 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.138 8.173 5.299 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.498 7.224 3.870 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -3.339 10.023 3.717 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -2.340 8.589 3.851 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.433 8.716 1.678 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.945 9.620 1.477 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.626 6.754 2.164 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -3.106 9.093 -0.435 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -2.091 8.222 -1.588 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -1.152 5.701 0.688 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -0.996 6.321 -0.960 1.00 0.00 H new ATOM 865 N ASN A 59 -8.068 8.456 5.190 1.00 0.00 N ATOM 866 CA ASN A 59 -8.969 7.760 6.101 1.00 0.00 C ATOM 867 C ASN A 59 -8.980 6.265 5.757 1.00 0.00 C ATOM 868 O ASN A 59 -8.789 5.901 4.595 1.00 0.00 O ATOM 869 CB ASN A 59 -10.367 8.392 6.063 1.00 0.00 C ATOM 870 CG ASN A 59 -11.304 7.798 7.111 1.00 0.00 C ATOM 871 OD1 ASN A 59 -10.867 7.105 8.023 1.00 0.00 O ATOM 872 ND2 ASN A 59 -12.604 8.053 7.006 1.00 0.00 N ATOM 0 H ASN A 59 -8.508 9.161 4.599 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.616 7.860 7.127 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -10.281 9.467 6.224 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -10.799 8.252 5.072 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -13.256 7.670 7.691 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -12.950 8.632 6.241 1.00 0.00 H new ATOM 879 N LYS A 60 -9.171 5.412 6.768 1.00 0.00 N ATOM 880 CA LYS A 60 -9.225 3.955 6.704 1.00 0.00 C ATOM 881 C LYS A 60 -8.000 3.329 6.022 1.00 0.00 C ATOM 882 O LYS A 60 -7.132 2.770 6.689 1.00 0.00 O ATOM 883 CB LYS A 60 -10.551 3.473 6.086 1.00 0.00 C ATOM 884 CG LYS A 60 -11.751 4.241 6.649 1.00 0.00 C ATOM 885 CD LYS A 60 -13.070 3.530 6.327 1.00 0.00 C ATOM 886 CE LYS A 60 -14.275 4.385 6.739 1.00 0.00 C ATOM 887 NZ LYS A 60 -14.286 4.668 8.186 1.00 0.00 N ATOM 0 H LYS A 60 -9.301 5.751 7.721 1.00 0.00 H new ATOM 0 HA LYS A 60 -9.192 3.598 7.733 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -10.515 3.598 5.004 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -10.677 2.408 6.280 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -11.645 4.344 7.729 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -11.768 5.248 6.233 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -13.120 3.317 5.259 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -13.106 2.572 6.846 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -14.258 5.324 6.187 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -15.195 3.870 6.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -15.175 5.145 8.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -14.209 3.776 8.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.482 5.283 8.426 1.00 0.00 H new ATOM 901 N ASP A 61 -7.942 3.419 4.695 1.00 0.00 N ATOM 902 CA ASP A 61 -6.900 2.882 3.839 1.00 0.00 C ATOM 903 C ASP A 61 -6.907 3.686 2.541 1.00 0.00 C ATOM 904 O ASP A 61 -7.683 3.385 1.637 1.00 0.00 O ATOM 905 CB ASP A 61 -7.176 1.402 3.553 1.00 0.00 C ATOM 906 CG ASP A 61 -6.125 0.802 2.621 1.00 0.00 C ATOM 907 OD1 ASP A 61 -4.941 1.177 2.775 1.00 0.00 O ATOM 908 OD2 ASP A 61 -6.522 -0.033 1.781 1.00 0.00 O ATOM 0 H ASP A 61 -8.667 3.899 4.162 1.00 0.00 H new ATOM 0 HA ASP A 61 -5.926 2.957 4.322 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -7.191 0.847 4.491 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -8.164 1.296 3.104 1.00 0.00 H new ATOM 913 N ASP A 62 -6.067 4.721 2.467 1.00 0.00 N ATOM 914 CA ASP A 62 -6.028 5.689 1.374 1.00 0.00 C ATOM 915 C ASP A 62 -7.423 6.125 0.898 1.00 0.00 C ATOM 916 O ASP A 62 -7.666 6.278 -0.297 1.00 0.00 O ATOM 917 CB ASP A 62 -5.153 5.156 0.224 1.00 0.00 C ATOM 918 CG ASP A 62 -4.927 6.172 -0.901 1.00 0.00 C ATOM 919 OD1 ASP A 62 -5.142 7.380 -0.655 1.00 0.00 O ATOM 920 OD2 ASP A 62 -4.525 5.718 -1.994 1.00 0.00 O ATOM 0 H ASP A 62 -5.374 4.912 3.191 1.00 0.00 H new ATOM 0 HA ASP A 62 -5.569 6.599 1.760 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -4.187 4.851 0.626 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.620 4.264 -0.193 1.00 0.00 H new ATOM 925 N LYS A 63 -8.355 6.359 1.826 1.00 0.00 N ATOM 926 CA LYS A 63 -9.605 7.000 1.466 1.00 0.00 C ATOM 927 C LYS A 63 -9.323 8.486 1.665 1.00 0.00 C ATOM 928 O LYS A 63 -9.562 9.010 2.751 1.00 0.00 O ATOM 929 CB LYS A 63 -10.783 6.488 2.314 1.00 0.00 C ATOM 930 CG LYS A 63 -10.908 4.958 2.346 1.00 0.00 C ATOM 931 CD LYS A 63 -11.226 4.365 0.968 1.00 0.00 C ATOM 932 CE LYS A 63 -11.245 2.832 1.005 1.00 0.00 C ATOM 933 NZ LYS A 63 -12.279 2.309 1.915 1.00 0.00 N ATOM 0 H LYS A 63 -8.264 6.116 2.812 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.914 6.781 0.444 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -10.670 6.855 3.334 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -11.709 6.910 1.924 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -9.977 4.528 2.717 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -11.692 4.675 3.049 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.193 4.733 0.627 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -10.483 4.703 0.245 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -11.421 2.448 -0.000 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -10.268 2.466 1.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.347 1.277 1.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -12.025 2.538 2.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -13.196 2.742 1.684 1.00 0.00 H new ATOM 947 N CYS A 64 -8.719 9.147 0.668 1.00 0.00 N ATOM 948 CA CYS A 64 -8.356 10.556 0.799 1.00 0.00 C ATOM 949 C CYS A 64 -9.614 11.404 0.894 1.00 0.00 C ATOM 950 O CYS A 64 -10.213 11.734 -0.127 1.00 0.00 O ATOM 951 CB CYS A 64 -7.441 11.064 -0.319 1.00 0.00 C ATOM 952 SG CYS A 64 -5.726 10.538 -0.163 1.00 0.00 S ATOM 0 H CYS A 64 -8.475 8.729 -0.230 1.00 0.00 H new ATOM 0 HA CYS A 64 -7.776 10.647 1.717 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -7.830 10.719 -1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -7.475 12.153 -0.335 1.00 0.00 H new ATOM 957 N VAL A 65 -10.001 11.762 2.117 1.00 0.00 N ATOM 958 CA VAL A 65 -11.202 12.529 2.415 1.00 0.00 C ATOM 959 C VAL A 65 -10.812 13.737 3.255 1.00 0.00 C ATOM 960 O VAL A 65 -9.868 13.657 4.040 1.00 0.00 O ATOM 961 CB VAL A 65 -12.222 11.655 3.162 1.00 0.00 C ATOM 962 CG1 VAL A 65 -12.723 10.507 2.277 1.00 0.00 C ATOM 963 CG2 VAL A 65 -11.642 11.107 4.473 1.00 0.00 C ATOM 0 H VAL A 65 -9.468 11.517 2.952 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.667 12.865 1.488 1.00 0.00 H new ATOM 0 HB VAL A 65 -13.071 12.292 3.410 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -13.443 9.907 2.833 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -13.202 10.916 1.387 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -11.881 9.882 1.981 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -12.391 10.494 4.974 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -10.762 10.501 4.256 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -11.360 11.937 5.121 1.00 0.00 H new ATOM 973 N SER A 66 -11.528 14.850 3.095 1.00 0.00 N ATOM 974 CA SER A 66 -11.372 16.040 3.911 1.00 0.00 C ATOM 975 C SER A 66 -11.366 15.663 5.398 1.00 0.00 C ATOM 976 O SER A 66 -12.206 14.860 5.809 1.00 0.00 O ATOM 977 CB SER A 66 -12.521 16.988 3.559 1.00 0.00 C ATOM 978 OG SER A 66 -12.711 16.965 2.153 1.00 0.00 O ATOM 0 H SER A 66 -12.246 14.945 2.377 1.00 0.00 H new ATOM 0 HA SER A 66 -10.422 16.536 3.714 1.00 0.00 H new ATOM 0 HB2 SER A 66 -13.434 16.682 4.069 1.00 0.00 H new ATOM 0 HB3 SER A 66 -12.293 18.000 3.894 1.00 0.00 H new ATOM 0 HG SER A 66 -11.840 16.988 1.705 1.00 0.00 H new ATOM 984 N ALA A 67 -10.428 16.228 6.177 1.00 0.00 N ATOM 985 CA ALA A 67 -10.202 15.951 7.603 1.00 0.00 C ATOM 986 C ALA A 67 -11.485 15.560 8.330 1.00 0.00 C ATOM 987 O ALA A 67 -11.585 14.488 8.917 1.00 0.00 O ATOM 988 CB ALA A 67 -9.586 17.186 8.272 1.00 0.00 C ATOM 0 H ALA A 67 -9.777 16.923 5.811 1.00 0.00 H new ATOM 0 HA ALA A 67 -9.520 15.103 7.669 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -9.418 16.981 9.329 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -8.636 17.423 7.793 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -10.265 18.032 8.170 1.00 0.00 H new ATOM 994 N GLU A 68 -12.467 16.452 8.222 1.00 0.00 N ATOM 995 CA GLU A 68 -13.863 16.319 8.605 1.00 0.00 C ATOM 996 C GLU A 68 -14.335 14.858 8.704 1.00 0.00 C ATOM 997 O GLU A 68 -14.799 14.427 9.756 1.00 0.00 O ATOM 998 CB GLU A 68 -14.711 17.103 7.586 1.00 0.00 C ATOM 999 CG GLU A 68 -14.127 18.486 7.235 1.00 0.00 C ATOM 1000 CD GLU A 68 -15.099 19.278 6.368 1.00 0.00 C ATOM 1001 OE1 GLU A 68 -15.006 19.116 5.132 1.00 0.00 O ATOM 1002 OE2 GLU A 68 -15.917 20.017 6.955 1.00 0.00 O ATOM 0 H GLU A 68 -12.283 17.374 7.825 1.00 0.00 H new ATOM 0 HA GLU A 68 -13.983 16.726 9.609 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -14.804 16.514 6.673 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -15.717 17.233 7.986 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -13.914 19.039 8.150 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -13.180 18.363 6.709 1.00 0.00 H new ATOM 1009 N ASP A 69 -14.226 14.101 7.606 1.00 0.00 N ATOM 1010 CA ASP A 69 -14.651 12.706 7.560 1.00 0.00 C ATOM 1011 C ASP A 69 -13.663 11.818 8.311 1.00 0.00 C ATOM 1012 O ASP A 69 -14.062 10.941 9.074 1.00 0.00 O ATOM 1013 CB ASP A 69 -14.764 12.235 6.107 1.00 0.00 C ATOM 1014 CG ASP A 69 -15.302 10.808 6.038 1.00 0.00 C ATOM 1015 OD1 ASP A 69 -16.545 10.671 6.048 1.00 0.00 O ATOM 1016 OD2 ASP A 69 -14.467 9.879 5.979 1.00 0.00 O ATOM 0 H ASP A 69 -13.840 14.443 6.726 1.00 0.00 H new ATOM 0 HA ASP A 69 -15.627 12.631 8.040 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -15.423 12.904 5.554 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -13.786 12.283 5.628 1.00 0.00 H new ATOM 1021 N CYS A 70 -12.367 12.042 8.079 1.00 0.00 N ATOM 1022 CA CYS A 70 -11.290 11.290 8.710 1.00 0.00 C ATOM 1023 C CYS A 70 -11.490 11.225 10.221 1.00 0.00 C ATOM 1024 O CYS A 70 -11.338 10.153 10.803 1.00 0.00 O ATOM 1025 CB CYS A 70 -9.911 11.847 8.314 1.00 0.00 C ATOM 1026 SG CYS A 70 -9.008 12.834 9.543 1.00 0.00 S ATOM 0 H CYS A 70 -12.036 12.763 7.437 1.00 0.00 H new ATOM 0 HA CYS A 70 -11.322 10.265 8.342 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -9.279 11.005 8.031 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -10.042 12.461 7.423 1.00 0.00 H new ATOM 1031 N GLU A 71 -11.897 12.341 10.840 1.00 0.00 N ATOM 1032 CA GLU A 71 -12.141 12.408 12.275 1.00 0.00 C ATOM 1033 C GLU A 71 -13.031 11.263 12.786 1.00 0.00 C ATOM 1034 O GLU A 71 -12.892 10.850 13.933 1.00 0.00 O ATOM 1035 CB GLU A 71 -12.749 13.760 12.683 1.00 0.00 C ATOM 1036 CG GLU A 71 -11.995 15.014 12.209 1.00 0.00 C ATOM 1037 CD GLU A 71 -10.482 14.972 12.419 1.00 0.00 C ATOM 1038 OE1 GLU A 71 -10.059 14.577 13.527 1.00 0.00 O ATOM 1039 OE2 GLU A 71 -9.771 15.371 11.472 1.00 0.00 O ATOM 0 H GLU A 71 -12.065 13.221 10.353 1.00 0.00 H new ATOM 0 HA GLU A 71 -11.163 12.301 12.744 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -13.768 13.807 12.299 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -12.816 13.791 13.770 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -12.196 15.162 11.148 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -12.396 15.881 12.733 1.00 0.00 H new ATOM 1046 N LEU A 72 -13.948 10.743 11.961 1.00 0.00 N ATOM 1047 CA LEU A 72 -14.786 9.615 12.351 1.00 0.00 C ATOM 1048 C LEU A 72 -13.928 8.409 12.753 1.00 0.00 C ATOM 1049 O LEU A 72 -14.233 7.725 13.730 1.00 0.00 O ATOM 1050 CB LEU A 72 -15.744 9.238 11.211 1.00 0.00 C ATOM 1051 CG LEU A 72 -16.704 10.370 10.800 1.00 0.00 C ATOM 1052 CD1 LEU A 72 -17.447 9.959 9.524 1.00 0.00 C ATOM 1053 CD2 LEU A 72 -17.724 10.684 11.901 1.00 0.00 C ATOM 0 H LEU A 72 -14.125 11.090 11.018 1.00 0.00 H new ATOM 0 HA LEU A 72 -15.377 9.914 13.217 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -15.158 8.939 10.342 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -16.330 8.371 11.514 1.00 0.00 H new ATOM 0 HG LEU A 72 -16.111 11.269 10.629 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -18.129 10.756 9.227 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -16.727 9.781 8.725 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -18.014 9.047 9.711 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -18.381 11.488 11.570 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -18.317 9.794 12.112 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -17.200 10.993 12.805 1.00 0.00 H new ATOM 1065 N ASP A 73 -12.841 8.146 12.022 1.00 0.00 N ATOM 1066 CA ASP A 73 -11.915 7.058 12.311 1.00 0.00 C ATOM 1067 C ASP A 73 -10.980 7.480 13.447 1.00 0.00 C ATOM 1068 O ASP A 73 -9.767 7.568 13.269 1.00 0.00 O ATOM 1069 CB ASP A 73 -11.155 6.703 11.024 1.00 0.00 C ATOM 1070 CG ASP A 73 -10.174 5.544 11.180 1.00 0.00 C ATOM 1071 OD1 ASP A 73 -10.384 4.728 12.105 1.00 0.00 O ATOM 1072 OD2 ASP A 73 -9.247 5.473 10.342 1.00 0.00 O ATOM 0 H ASP A 73 -12.580 8.693 11.202 1.00 0.00 H new ATOM 0 HA ASP A 73 -12.446 6.165 12.643 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -11.876 6.452 10.246 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -10.610 7.583 10.682 1.00 0.00 H new