USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 432 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 Single : A 7 SER OG : rot 180:sc= 0.0381 USER MOD Single : A 8 SER OG : rot 150:sc= -1.08 USER MOD Single : A 11 ASN : amide:sc= -2.32! C(o=-2.3!,f=-11!) USER MOD Single : A 18 THR OG1 : rot 8:sc= 0.617! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.229 X(o=-0.23,f=-0.013) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 45:sc= -3.22! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 58 THR OG1 : rot 160:sc= -1.57 USER MOD Single : A 60 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : A 61 SER OG : rot -109:sc= 0.115 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.607 X(o=-0.61,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 47 N CYS A 4 9.562 -0.572 -0.184 1.00 0.00 N ATOM 48 CA CYS A 4 9.107 0.808 -0.504 1.00 0.00 C ATOM 49 C CYS A 4 7.845 0.737 -1.365 1.00 0.00 C ATOM 50 O CYS A 4 7.892 0.944 -2.562 1.00 0.00 O ATOM 51 CB CYS A 4 10.201 1.553 -1.259 1.00 0.00 C ATOM 52 SG CYS A 4 9.644 3.210 -1.714 1.00 0.00 S ATOM 0 HA CYS A 4 8.889 1.340 0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.096 1.621 -0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.475 0.997 -2.155 1.00 0.00 H new ATOM 57 N ASP A 5 6.723 0.434 -0.761 1.00 0.00 N ATOM 58 CA ASP A 5 5.443 0.335 -1.526 1.00 0.00 C ATOM 59 C ASP A 5 5.419 1.380 -2.645 1.00 0.00 C ATOM 60 O ASP A 5 4.979 1.115 -3.747 1.00 0.00 O ATOM 61 CB ASP A 5 4.268 0.575 -0.574 1.00 0.00 C ATOM 62 CG ASP A 5 3.148 -0.422 -0.883 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.734 -0.481 -2.029 1.00 0.00 O ATOM 64 OD2 ASP A 5 2.724 -1.108 0.033 1.00 0.00 O ATOM 0 H ASP A 5 6.639 0.249 0.239 1.00 0.00 H new ATOM 0 HA ASP A 5 5.362 -0.658 -1.968 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.595 0.462 0.460 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.901 1.596 -0.683 1.00 0.00 H new ATOM 69 N CYS A 6 5.904 2.560 -2.375 1.00 0.00 N ATOM 70 CA CYS A 6 5.926 3.616 -3.426 1.00 0.00 C ATOM 71 C CYS A 6 7.000 4.651 -3.063 1.00 0.00 C ATOM 72 O CYS A 6 7.320 4.848 -1.907 1.00 0.00 O ATOM 73 CB CYS A 6 4.521 4.246 -3.544 1.00 0.00 C ATOM 74 SG CYS A 6 4.573 6.062 -3.474 1.00 0.00 S ATOM 0 H CYS A 6 6.286 2.839 -1.471 1.00 0.00 H new ATOM 0 HA CYS A 6 6.179 3.196 -4.399 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.062 3.933 -4.482 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.888 3.871 -2.740 1.00 0.00 H new ATOM 79 N SER A 7 7.564 5.305 -4.041 1.00 0.00 N ATOM 80 CA SER A 7 8.622 6.314 -3.749 1.00 0.00 C ATOM 81 C SER A 7 8.040 7.727 -3.832 1.00 0.00 C ATOM 82 O SER A 7 8.633 8.676 -3.357 1.00 0.00 O ATOM 83 CB SER A 7 9.753 6.171 -4.768 1.00 0.00 C ATOM 84 OG SER A 7 9.289 5.420 -5.881 1.00 0.00 O ATOM 0 H SER A 7 7.339 5.185 -5.029 1.00 0.00 H new ATOM 0 HA SER A 7 9.006 6.146 -2.743 1.00 0.00 H new ATOM 0 HB2 SER A 7 10.091 7.155 -5.094 1.00 0.00 H new ATOM 0 HB3 SER A 7 10.609 5.675 -4.311 1.00 0.00 H new ATOM 0 HG SER A 7 10.011 5.328 -6.537 1.00 0.00 H new ATOM 90 N SER A 8 6.889 7.883 -4.427 1.00 0.00 N ATOM 91 CA SER A 8 6.291 9.244 -4.525 1.00 0.00 C ATOM 92 C SER A 8 6.128 9.831 -3.117 1.00 0.00 C ATOM 93 O SER A 8 5.363 9.315 -2.324 1.00 0.00 O ATOM 94 CB SER A 8 4.927 9.153 -5.194 1.00 0.00 C ATOM 95 OG SER A 8 4.462 10.463 -5.493 1.00 0.00 O ATOM 0 H SER A 8 6.340 7.133 -4.847 1.00 0.00 H new ATOM 0 HA SER A 8 6.944 9.886 -5.116 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.996 8.562 -6.107 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.220 8.645 -4.538 1.00 0.00 H new ATOM 0 HG SER A 8 3.893 10.434 -6.290 1.00 0.00 H new ATOM 101 N PRO A 9 6.848 10.891 -2.842 1.00 0.00 N ATOM 102 CA PRO A 9 6.794 11.562 -1.531 1.00 0.00 C ATOM 103 C PRO A 9 5.516 12.398 -1.422 1.00 0.00 C ATOM 104 O PRO A 9 4.960 12.566 -0.355 1.00 0.00 O ATOM 105 CB PRO A 9 8.041 12.449 -1.527 1.00 0.00 C ATOM 106 CG PRO A 9 8.425 12.668 -3.008 1.00 0.00 C ATOM 107 CD PRO A 9 7.775 11.521 -3.804 1.00 0.00 C ATOM 0 HA PRO A 9 6.777 10.870 -0.689 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.840 13.400 -1.033 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.855 11.972 -0.981 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.069 13.636 -3.362 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.508 12.662 -3.133 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.246 11.895 -4.680 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.521 10.811 -4.161 1.00 0.00 H new ATOM 115 N GLU A 10 5.042 12.912 -2.523 1.00 0.00 N ATOM 116 CA GLU A 10 3.792 13.722 -2.490 1.00 0.00 C ATOM 117 C GLU A 10 2.599 12.769 -2.442 1.00 0.00 C ATOM 118 O GLU A 10 1.513 13.128 -2.031 1.00 0.00 O ATOM 119 CB GLU A 10 3.714 14.583 -3.753 1.00 0.00 C ATOM 120 CG GLU A 10 2.443 15.434 -3.716 1.00 0.00 C ATOM 121 CD GLU A 10 2.686 16.680 -2.863 1.00 0.00 C ATOM 122 OE1 GLU A 10 3.257 16.539 -1.794 1.00 0.00 O ATOM 123 OE2 GLU A 10 2.298 17.754 -3.293 1.00 0.00 O ATOM 0 H GLU A 10 5.466 12.806 -3.444 1.00 0.00 H new ATOM 0 HA GLU A 10 3.784 14.371 -1.614 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.592 15.225 -3.822 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.713 13.948 -4.639 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.157 15.723 -4.727 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.617 14.854 -3.304 1.00 0.00 H new ATOM 130 N ASN A 11 2.804 11.553 -2.861 1.00 0.00 N ATOM 131 CA ASN A 11 1.710 10.547 -2.853 1.00 0.00 C ATOM 132 C ASN A 11 1.423 10.123 -1.404 1.00 0.00 C ATOM 133 O ASN A 11 2.304 9.637 -0.722 1.00 0.00 O ATOM 134 CB ASN A 11 2.170 9.335 -3.664 1.00 0.00 C ATOM 135 CG ASN A 11 0.972 8.462 -4.033 1.00 0.00 C ATOM 136 OD1 ASN A 11 -0.118 8.659 -3.535 1.00 0.00 O ATOM 137 ND2 ASN A 11 1.134 7.494 -4.895 1.00 0.00 N ATOM 0 H ASN A 11 3.697 11.209 -3.214 1.00 0.00 H new ATOM 0 HA ASN A 11 0.802 10.965 -3.288 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.680 9.666 -4.568 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.889 8.754 -3.087 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.344 6.902 -5.151 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.050 7.330 -5.312 1.00 0.00 H new ATOM 144 N PRO A 12 0.201 10.325 -0.969 1.00 0.00 N ATOM 145 CA PRO A 12 -0.217 9.975 0.403 1.00 0.00 C ATOM 146 C PRO A 12 -0.457 8.468 0.538 1.00 0.00 C ATOM 147 O PRO A 12 -0.465 7.929 1.627 1.00 0.00 O ATOM 148 CB PRO A 12 -1.522 10.753 0.589 1.00 0.00 C ATOM 149 CG PRO A 12 -2.066 11.038 -0.832 1.00 0.00 C ATOM 150 CD PRO A 12 -0.871 10.916 -1.795 1.00 0.00 C ATOM 0 HA PRO A 12 0.537 10.223 1.150 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.240 10.175 1.171 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.347 11.682 1.131 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.850 10.328 -1.096 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.506 12.034 -0.886 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.111 10.283 -2.649 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.578 11.888 -2.191 1.00 0.00 H new ATOM 158 N CYS A 13 -0.655 7.783 -0.553 1.00 0.00 N ATOM 159 CA CYS A 13 -0.895 6.313 -0.478 1.00 0.00 C ATOM 160 C CYS A 13 0.382 5.602 -0.031 1.00 0.00 C ATOM 161 O CYS A 13 0.386 4.413 0.193 1.00 0.00 O ATOM 162 CB CYS A 13 -1.313 5.791 -1.857 1.00 0.00 C ATOM 163 SG CYS A 13 -3.087 6.047 -2.092 1.00 0.00 S ATOM 0 H CYS A 13 -0.661 8.176 -1.494 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.688 6.116 0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.754 6.308 -2.637 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.074 4.731 -1.943 1.00 0.00 H new ATOM 168 N CYS A 14 1.468 6.308 0.100 1.00 0.00 N ATOM 169 CA CYS A 14 2.726 5.632 0.529 1.00 0.00 C ATOM 170 C CYS A 14 3.487 6.495 1.524 1.00 0.00 C ATOM 171 O CYS A 14 4.090 7.490 1.175 1.00 0.00 O ATOM 172 CB CYS A 14 3.617 5.350 -0.688 1.00 0.00 C ATOM 173 SG CYS A 14 3.271 6.543 -2.007 1.00 0.00 S ATOM 0 H CYS A 14 1.542 7.311 -0.068 1.00 0.00 H new ATOM 0 HA CYS A 14 2.459 4.691 1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.667 5.409 -0.401 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.442 4.337 -1.049 1.00 0.00 H new ATOM 178 N ASP A 15 3.478 6.102 2.765 1.00 0.00 N ATOM 179 CA ASP A 15 4.214 6.870 3.795 1.00 0.00 C ATOM 180 C ASP A 15 5.653 7.074 3.322 1.00 0.00 C ATOM 181 O ASP A 15 6.447 6.148 3.307 1.00 0.00 O ATOM 182 CB ASP A 15 4.215 6.080 5.097 1.00 0.00 C ATOM 183 CG ASP A 15 3.946 7.023 6.271 1.00 0.00 C ATOM 184 OD1 ASP A 15 4.888 7.643 6.735 1.00 0.00 O ATOM 185 OD2 ASP A 15 2.802 7.109 6.686 1.00 0.00 O ATOM 0 H ASP A 15 2.988 5.276 3.109 1.00 0.00 H new ATOM 0 HA ASP A 15 3.738 7.837 3.956 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.454 5.301 5.062 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.175 5.582 5.231 1.00 0.00 H new ATOM 190 N ALA A 16 5.989 8.273 2.927 1.00 0.00 N ATOM 191 CA ALA A 16 7.371 8.551 2.444 1.00 0.00 C ATOM 192 C ALA A 16 8.365 8.354 3.589 1.00 0.00 C ATOM 193 O ALA A 16 9.519 8.042 3.375 1.00 0.00 O ATOM 194 CB ALA A 16 7.452 9.995 1.945 1.00 0.00 C ATOM 0 H ALA A 16 5.361 9.076 2.919 1.00 0.00 H new ATOM 0 HA ALA A 16 7.615 7.867 1.631 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.462 10.201 1.591 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.745 10.138 1.128 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.207 10.676 2.760 1.00 0.00 H new ATOM 200 N ALA A 17 7.928 8.539 4.803 1.00 0.00 N ATOM 201 CA ALA A 17 8.848 8.368 5.961 1.00 0.00 C ATOM 202 C ALA A 17 9.390 6.937 5.976 1.00 0.00 C ATOM 203 O ALA A 17 10.383 6.647 6.614 1.00 0.00 O ATOM 204 CB ALA A 17 8.087 8.639 7.259 1.00 0.00 C ATOM 0 H ALA A 17 6.972 8.802 5.043 1.00 0.00 H new ATOM 0 HA ALA A 17 9.678 9.069 5.873 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.759 8.514 8.108 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.701 9.658 7.249 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.257 7.938 7.347 1.00 0.00 H new ATOM 210 N THR A 18 8.745 6.039 5.283 1.00 0.00 N ATOM 211 CA THR A 18 9.226 4.629 5.267 1.00 0.00 C ATOM 212 C THR A 18 9.196 4.076 3.838 1.00 0.00 C ATOM 213 O THR A 18 9.575 2.946 3.601 1.00 0.00 O ATOM 214 CB THR A 18 8.327 3.774 6.160 1.00 0.00 C ATOM 215 OG1 THR A 18 8.432 2.412 5.771 1.00 0.00 O ATOM 216 CG2 THR A 18 6.877 4.236 6.018 1.00 0.00 C ATOM 0 H THR A 18 7.908 6.220 4.729 1.00 0.00 H new ATOM 0 HA THR A 18 10.250 4.600 5.639 1.00 0.00 H new ATOM 0 HB THR A 18 8.640 3.880 7.199 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.150 2.315 5.111 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.237 3.626 6.655 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.797 5.281 6.318 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.562 4.131 4.980 1.00 0.00 H new ATOM 224 N CYS A 19 8.758 4.851 2.879 1.00 0.00 N ATOM 225 CA CYS A 19 8.729 4.332 1.483 1.00 0.00 C ATOM 226 C CYS A 19 7.627 3.279 1.335 1.00 0.00 C ATOM 227 O CYS A 19 7.473 2.676 0.293 1.00 0.00 O ATOM 228 CB CYS A 19 10.084 3.719 1.169 1.00 0.00 C ATOM 229 SG CYS A 19 10.645 4.369 -0.414 1.00 0.00 S ATOM 0 H CYS A 19 8.424 5.807 3.001 1.00 0.00 H new ATOM 0 HA CYS A 19 8.519 5.146 0.788 1.00 0.00 H new ATOM 0 HB2 CYS A 19 10.801 3.960 1.954 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.009 2.632 1.128 1.00 0.00 H new ATOM 234 N LYS A 20 6.848 3.055 2.358 1.00 0.00 N ATOM 235 CA LYS A 20 5.770 2.025 2.245 1.00 0.00 C ATOM 236 C LYS A 20 4.387 2.681 2.241 1.00 0.00 C ATOM 237 O LYS A 20 4.255 3.883 2.137 1.00 0.00 O ATOM 238 CB LYS A 20 5.863 1.056 3.424 1.00 0.00 C ATOM 239 CG LYS A 20 6.784 -0.111 3.058 1.00 0.00 C ATOM 240 CD LYS A 20 6.343 -1.368 3.813 1.00 0.00 C ATOM 241 CE LYS A 20 7.441 -1.788 4.793 1.00 0.00 C ATOM 242 NZ LYS A 20 7.012 -1.473 6.185 1.00 0.00 N ATOM 0 H LYS A 20 6.907 3.532 3.257 1.00 0.00 H new ATOM 0 HA LYS A 20 5.905 1.487 1.307 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.247 1.573 4.303 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.871 0.683 3.681 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.752 -0.290 1.983 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.816 0.134 3.310 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.415 -1.175 4.351 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.141 -2.175 3.109 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.641 -2.855 4.696 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.370 -1.267 4.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.758 -1.758 6.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.842 -0.451 6.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.136 -1.990 6.404 1.00 0.00 H new ATOM 256 N LEU A 21 3.355 1.883 2.348 1.00 0.00 N ATOM 257 CA LEU A 21 1.968 2.431 2.348 1.00 0.00 C ATOM 258 C LEU A 21 1.721 3.212 3.639 1.00 0.00 C ATOM 259 O LEU A 21 2.091 2.783 4.714 1.00 0.00 O ATOM 260 CB LEU A 21 0.967 1.277 2.260 1.00 0.00 C ATOM 261 CG LEU A 21 0.672 0.968 0.792 1.00 0.00 C ATOM 262 CD1 LEU A 21 0.080 -0.434 0.672 1.00 0.00 C ATOM 263 CD2 LEU A 21 -0.331 1.982 0.250 1.00 0.00 C ATOM 0 H LEU A 21 3.416 0.869 2.436 1.00 0.00 H new ATOM 0 HA LEU A 21 1.844 3.095 1.493 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.370 0.393 2.755 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.046 1.540 2.779 1.00 0.00 H new ATOM 0 HG LEU A 21 1.598 1.024 0.220 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.130 -0.652 -0.375 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.791 -1.164 1.059 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.845 -0.489 1.246 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.541 1.762 -0.797 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.255 1.924 0.826 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.086 2.986 0.333 1.00 0.00 H new ATOM 275 N ARG A 22 1.100 4.355 3.546 1.00 0.00 N ATOM 276 CA ARG A 22 0.835 5.155 4.775 1.00 0.00 C ATOM 277 C ARG A 22 -0.485 4.687 5.416 1.00 0.00 C ATOM 278 O ARG A 22 -0.488 4.251 6.551 1.00 0.00 O ATOM 279 CB ARG A 22 0.795 6.653 4.412 1.00 0.00 C ATOM 280 CG ARG A 22 -0.270 7.391 5.236 1.00 0.00 C ATOM 281 CD ARG A 22 -0.362 8.844 4.769 1.00 0.00 C ATOM 282 NE ARG A 22 0.900 9.558 5.114 1.00 0.00 N ATOM 283 CZ ARG A 22 0.878 10.839 5.362 1.00 0.00 C ATOM 284 NH1 ARG A 22 0.258 11.651 4.550 1.00 0.00 N ATOM 285 NH2 ARG A 22 1.476 11.310 6.423 1.00 0.00 N ATOM 0 H ARG A 22 0.766 4.769 2.676 1.00 0.00 H new ATOM 0 HA ARG A 22 1.632 5.007 5.503 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.773 7.100 4.591 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.582 6.768 3.349 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.237 6.900 5.123 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.015 7.354 6.295 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.531 8.881 3.693 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.212 9.336 5.242 1.00 0.00 H new ATOM 0 HE ARG A 22 1.781 9.045 5.156 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.210 11.284 3.721 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.241 12.652 4.744 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.961 10.677 7.059 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.458 12.311 6.616 1.00 0.00 H new ATOM 299 N PRO A 23 -1.565 4.784 4.680 1.00 0.00 N ATOM 300 CA PRO A 23 -2.890 4.368 5.172 1.00 0.00 C ATOM 301 C PRO A 23 -3.030 2.845 5.089 1.00 0.00 C ATOM 302 O PRO A 23 -2.063 2.132 4.903 1.00 0.00 O ATOM 303 CB PRO A 23 -3.863 5.049 4.208 1.00 0.00 C ATOM 304 CG PRO A 23 -3.067 5.329 2.913 1.00 0.00 C ATOM 305 CD PRO A 23 -1.577 5.316 3.300 1.00 0.00 C ATOM 0 HA PRO A 23 -3.066 4.641 6.213 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -4.722 4.409 4.006 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -4.249 5.975 4.635 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -3.278 4.572 2.158 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -3.348 6.292 2.486 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.996 4.687 2.626 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.145 6.316 3.255 1.00 0.00 H new ATOM 313 N GLY A 24 -4.227 2.344 5.215 1.00 0.00 N ATOM 314 CA GLY A 24 -4.429 0.871 5.131 1.00 0.00 C ATOM 315 C GLY A 24 -4.737 0.496 3.681 1.00 0.00 C ATOM 316 O GLY A 24 -5.360 -0.509 3.405 1.00 0.00 O ATOM 0 H GLY A 24 -5.074 2.891 5.372 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.537 0.348 5.474 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.248 0.565 5.782 1.00 0.00 H new ATOM 320 N ALA A 25 -4.306 1.306 2.753 1.00 0.00 N ATOM 321 CA ALA A 25 -4.569 1.014 1.319 1.00 0.00 C ATOM 322 C ALA A 25 -3.951 -0.334 0.945 1.00 0.00 C ATOM 323 O ALA A 25 -3.463 -1.060 1.788 1.00 0.00 O ATOM 324 CB ALA A 25 -3.954 2.120 0.459 1.00 0.00 C ATOM 0 H ALA A 25 -3.780 2.162 2.930 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.644 0.973 1.146 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.144 1.911 -0.594 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.400 3.078 0.725 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.879 2.160 0.632 1.00 0.00 H new ATOM 330 N GLN A 26 -3.977 -0.678 -0.315 1.00 0.00 N ATOM 331 CA GLN A 26 -3.400 -1.982 -0.743 1.00 0.00 C ATOM 332 C GLN A 26 -2.128 -1.748 -1.561 1.00 0.00 C ATOM 333 O GLN A 26 -1.429 -2.675 -1.920 1.00 0.00 O ATOM 334 CB GLN A 26 -4.425 -2.724 -1.595 1.00 0.00 C ATOM 335 CG GLN A 26 -4.809 -4.025 -0.895 1.00 0.00 C ATOM 336 CD GLN A 26 -5.710 -3.715 0.300 1.00 0.00 C ATOM 337 OE1 GLN A 26 -5.440 -4.138 1.406 1.00 0.00 O ATOM 338 NE2 GLN A 26 -6.778 -2.986 0.123 1.00 0.00 N ATOM 0 H GLN A 26 -4.373 -0.111 -1.065 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.151 -2.575 0.137 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.308 -2.103 -1.746 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.012 -2.935 -2.581 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.325 -4.686 -1.591 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.913 -4.549 -0.562 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.005 -2.631 -0.806 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.386 -2.772 0.914 1.00 0.00 H new ATOM 347 N CYS A 27 -1.823 -0.515 -1.854 1.00 0.00 N ATOM 348 CA CYS A 27 -0.597 -0.214 -2.643 1.00 0.00 C ATOM 349 C CYS A 27 -0.369 1.300 -2.671 1.00 0.00 C ATOM 350 O CYS A 27 -1.176 2.067 -2.185 1.00 0.00 O ATOM 351 CB CYS A 27 -0.763 -0.731 -4.071 1.00 0.00 C ATOM 352 SG CYS A 27 -2.369 -0.210 -4.715 1.00 0.00 S ATOM 0 H CYS A 27 -2.372 0.300 -1.580 1.00 0.00 H new ATOM 0 HA CYS A 27 0.260 -0.704 -2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.037 -0.347 -4.704 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.688 -1.818 -4.087 1.00 0.00 H new ATOM 357 N GLY A 28 0.727 1.736 -3.233 1.00 0.00 N ATOM 358 CA GLY A 28 1.008 3.199 -3.283 1.00 0.00 C ATOM 359 C GLY A 28 0.984 3.690 -4.732 1.00 0.00 C ATOM 360 O GLY A 28 0.832 4.867 -4.993 1.00 0.00 O ATOM 0 H GLY A 28 1.439 1.142 -3.659 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.266 3.740 -2.695 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.981 3.406 -2.837 1.00 0.00 H new ATOM 364 N GLU A 29 1.135 2.805 -5.678 1.00 0.00 N ATOM 365 CA GLU A 29 1.121 3.241 -7.103 1.00 0.00 C ATOM 366 C GLU A 29 1.306 2.028 -8.014 1.00 0.00 C ATOM 367 O GLU A 29 2.116 1.160 -7.753 1.00 0.00 O ATOM 368 CB GLU A 29 2.259 4.236 -7.338 1.00 0.00 C ATOM 369 CG GLU A 29 3.604 3.535 -7.132 1.00 0.00 C ATOM 370 CD GLU A 29 4.330 3.415 -8.473 1.00 0.00 C ATOM 371 OE1 GLU A 29 3.656 3.422 -9.492 1.00 0.00 O ATOM 372 OE2 GLU A 29 5.546 3.318 -8.459 1.00 0.00 O ATOM 0 H GLU A 29 1.267 1.805 -5.528 1.00 0.00 H new ATOM 0 HA GLU A 29 0.167 3.717 -7.328 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.199 4.640 -8.348 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.167 5.078 -6.652 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.214 4.097 -6.425 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.448 2.546 -6.702 1.00 0.00 H new ATOM 379 N GLY A 30 0.560 1.959 -9.081 1.00 0.00 N ATOM 380 CA GLY A 30 0.691 0.805 -10.010 1.00 0.00 C ATOM 381 C GLY A 30 -0.298 0.967 -11.167 1.00 0.00 C ATOM 382 O GLY A 30 -1.210 1.767 -11.106 1.00 0.00 O ATOM 0 H GLY A 30 -0.136 2.654 -9.349 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.710 0.747 -10.394 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.497 -0.127 -9.479 1.00 0.00 H new ATOM 386 N LEU A 31 -0.128 0.215 -12.221 1.00 0.00 N ATOM 387 CA LEU A 31 -1.061 0.333 -13.377 1.00 0.00 C ATOM 388 C LEU A 31 -2.439 -0.190 -12.979 1.00 0.00 C ATOM 389 O LEU A 31 -3.449 0.196 -13.535 1.00 0.00 O ATOM 390 CB LEU A 31 -0.534 -0.493 -14.546 1.00 0.00 C ATOM 391 CG LEU A 31 -0.094 0.438 -15.674 1.00 0.00 C ATOM 392 CD1 LEU A 31 0.648 -0.370 -16.740 1.00 0.00 C ATOM 393 CD2 LEU A 31 -1.327 1.097 -16.298 1.00 0.00 C ATOM 0 H LEU A 31 0.615 -0.475 -12.331 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.136 1.380 -13.670 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.305 -1.108 -14.221 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.308 -1.172 -14.903 1.00 0.00 H new ATOM 0 HG LEU A 31 0.568 1.207 -15.276 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.963 0.293 -17.546 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.524 -0.841 -16.295 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.013 -1.138 -17.140 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.016 1.762 -17.103 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.988 0.328 -16.698 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.857 1.671 -15.538 1.00 0.00 H new ATOM 405 N CYS A 32 -2.489 -1.075 -12.024 1.00 0.00 N ATOM 406 CA CYS A 32 -3.802 -1.634 -11.594 1.00 0.00 C ATOM 407 C CYS A 32 -4.050 -1.275 -10.130 1.00 0.00 C ATOM 408 O CYS A 32 -4.473 -2.098 -9.342 1.00 0.00 O ATOM 409 CB CYS A 32 -3.803 -3.164 -11.748 1.00 0.00 C ATOM 410 SG CYS A 32 -2.555 -3.684 -12.959 1.00 0.00 S ATOM 0 H CYS A 32 -1.678 -1.436 -11.522 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.589 -1.212 -12.219 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.600 -3.632 -10.785 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.789 -3.502 -12.066 1.00 0.00 H new ATOM 415 N CYS A 33 -3.795 -0.052 -9.755 1.00 0.00 N ATOM 416 CA CYS A 33 -4.021 0.351 -8.338 1.00 0.00 C ATOM 417 C CYS A 33 -4.780 1.678 -8.295 1.00 0.00 C ATOM 418 O CYS A 33 -4.271 2.712 -8.683 1.00 0.00 O ATOM 419 CB CYS A 33 -2.675 0.503 -7.627 1.00 0.00 C ATOM 420 SG CYS A 33 -2.388 -0.948 -6.591 1.00 0.00 S ATOM 0 H CYS A 33 -3.441 0.684 -10.366 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.610 -0.416 -7.834 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.873 0.608 -8.358 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.671 1.407 -7.018 1.00 0.00 H new ATOM 425 N GLU A 34 -5.997 1.653 -7.829 1.00 0.00 N ATOM 426 CA GLU A 34 -6.799 2.905 -7.763 1.00 0.00 C ATOM 427 C GLU A 34 -6.349 3.754 -6.571 1.00 0.00 C ATOM 428 O GLU A 34 -5.260 3.596 -6.055 1.00 0.00 O ATOM 429 CB GLU A 34 -8.279 2.550 -7.610 1.00 0.00 C ATOM 430 CG GLU A 34 -8.494 1.832 -6.276 1.00 0.00 C ATOM 431 CD GLU A 34 -9.988 1.588 -6.063 1.00 0.00 C ATOM 432 OE1 GLU A 34 -10.774 2.387 -6.544 1.00 0.00 O ATOM 433 OE2 GLU A 34 -10.323 0.604 -5.423 1.00 0.00 O ATOM 0 H GLU A 34 -6.472 0.816 -7.490 1.00 0.00 H new ATOM 0 HA GLU A 34 -6.651 3.475 -8.680 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.887 3.454 -7.651 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.599 1.913 -8.434 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -7.955 0.884 -6.270 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -8.093 2.432 -5.459 1.00 0.00 H new ATOM 440 N GLN A 35 -7.181 4.662 -6.144 1.00 0.00 N ATOM 441 CA GLN A 35 -6.816 5.545 -5.000 1.00 0.00 C ATOM 442 C GLN A 35 -6.541 4.712 -3.743 1.00 0.00 C ATOM 443 O GLN A 35 -7.426 4.457 -2.950 1.00 0.00 O ATOM 444 CB GLN A 35 -7.966 6.515 -4.725 1.00 0.00 C ATOM 445 CG GLN A 35 -7.447 7.953 -4.782 1.00 0.00 C ATOM 446 CD GLN A 35 -8.618 8.926 -4.630 1.00 0.00 C ATOM 447 OE1 GLN A 35 -9.755 8.514 -4.511 1.00 0.00 O ATOM 448 NE2 GLN A 35 -8.387 10.211 -4.630 1.00 0.00 N ATOM 0 H GLN A 35 -8.105 4.832 -6.541 1.00 0.00 H new ATOM 0 HA GLN A 35 -5.913 6.099 -5.257 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.758 6.374 -5.460 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.400 6.313 -3.746 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -6.717 8.119 -3.989 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -6.935 8.129 -5.728 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -7.433 10.558 -4.730 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -9.161 10.868 -4.530 1.00 0.00 H new ATOM 457 N CYS A 36 -5.316 4.306 -3.547 1.00 0.00 N ATOM 458 CA CYS A 36 -4.975 3.511 -2.329 1.00 0.00 C ATOM 459 C CYS A 36 -5.753 2.194 -2.316 1.00 0.00 C ATOM 460 O CYS A 36 -6.223 1.759 -1.283 1.00 0.00 O ATOM 461 CB CYS A 36 -5.352 4.313 -1.081 1.00 0.00 C ATOM 462 SG CYS A 36 -3.910 5.207 -0.454 1.00 0.00 S ATOM 0 H CYS A 36 -4.535 4.490 -4.177 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.906 3.299 -2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.150 5.016 -1.319 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.737 3.643 -0.312 1.00 0.00 H new ATOM 467 N LYS A 37 -5.896 1.546 -3.438 1.00 0.00 N ATOM 468 CA LYS A 37 -6.647 0.259 -3.445 1.00 0.00 C ATOM 469 C LYS A 37 -6.299 -0.545 -4.698 1.00 0.00 C ATOM 470 O LYS A 37 -5.828 -0.011 -5.682 1.00 0.00 O ATOM 471 CB LYS A 37 -8.149 0.547 -3.424 1.00 0.00 C ATOM 472 CG LYS A 37 -8.646 0.557 -1.977 1.00 0.00 C ATOM 473 CD LYS A 37 -9.717 -0.521 -1.798 1.00 0.00 C ATOM 474 CE LYS A 37 -9.870 -0.846 -0.311 1.00 0.00 C ATOM 475 NZ LYS A 37 -11.314 -0.821 0.056 1.00 0.00 N ATOM 0 H LYS A 37 -5.530 1.847 -4.341 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.371 -0.320 -2.564 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.353 1.508 -3.896 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.683 -0.210 -3.998 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.815 0.376 -1.295 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.055 1.536 -1.729 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.667 -0.176 -2.205 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.440 -1.419 -2.351 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.446 -1.827 -0.097 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.318 -0.122 0.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.419 -1.042 1.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.704 0.124 -0.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.828 -1.528 -0.508 1.00 0.00 H new ATOM 489 N PHE A 38 -6.536 -1.829 -4.670 1.00 0.00 N ATOM 490 CA PHE A 38 -6.229 -2.670 -5.860 1.00 0.00 C ATOM 491 C PHE A 38 -7.438 -2.678 -6.795 1.00 0.00 C ATOM 492 O PHE A 38 -8.483 -3.203 -6.465 1.00 0.00 O ATOM 493 CB PHE A 38 -5.939 -4.106 -5.415 1.00 0.00 C ATOM 494 CG PHE A 38 -4.503 -4.226 -4.964 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.482 -3.617 -5.702 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.195 -4.950 -3.807 1.00 0.00 C ATOM 497 CE1 PHE A 38 -2.151 -3.731 -5.280 1.00 0.00 C ATOM 498 CE2 PHE A 38 -2.865 -5.064 -3.385 1.00 0.00 C ATOM 499 CZ PHE A 38 -1.843 -4.454 -4.122 1.00 0.00 C ATOM 0 H PHE A 38 -6.929 -2.331 -3.874 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.359 -2.262 -6.375 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.609 -4.386 -4.602 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.130 -4.796 -6.237 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.720 -3.060 -6.596 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.984 -5.421 -3.239 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.362 -3.261 -5.849 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.628 -5.622 -2.491 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.817 -4.541 -3.797 1.00 0.00 H new ATOM 509 N SER A 39 -7.311 -2.108 -7.961 1.00 0.00 N ATOM 510 CA SER A 39 -8.464 -2.102 -8.903 1.00 0.00 C ATOM 511 C SER A 39 -8.985 -3.532 -9.050 1.00 0.00 C ATOM 512 O SER A 39 -8.476 -4.449 -8.436 1.00 0.00 O ATOM 513 CB SER A 39 -8.015 -1.576 -10.265 1.00 0.00 C ATOM 514 OG SER A 39 -6.596 -1.549 -10.315 1.00 0.00 O ATOM 0 H SER A 39 -6.465 -1.649 -8.300 1.00 0.00 H new ATOM 0 HA SER A 39 -9.253 -1.457 -8.518 1.00 0.00 H new ATOM 0 HB2 SER A 39 -8.406 -2.211 -11.060 1.00 0.00 H new ATOM 0 HB3 SER A 39 -8.415 -0.576 -10.431 1.00 0.00 H new ATOM 0 HG SER A 39 -6.240 -2.388 -9.955 1.00 0.00 H new ATOM 520 N ARG A 40 -9.991 -3.736 -9.853 1.00 0.00 N ATOM 521 CA ARG A 40 -10.526 -5.108 -10.023 1.00 0.00 C ATOM 522 C ARG A 40 -9.782 -5.807 -11.162 1.00 0.00 C ATOM 523 O ARG A 40 -9.335 -5.179 -12.100 1.00 0.00 O ATOM 524 CB ARG A 40 -12.021 -5.041 -10.346 1.00 0.00 C ATOM 525 CG ARG A 40 -12.271 -3.973 -11.413 1.00 0.00 C ATOM 526 CD ARG A 40 -13.529 -4.329 -12.206 1.00 0.00 C ATOM 527 NE ARG A 40 -13.967 -3.147 -13.002 1.00 0.00 N ATOM 528 CZ ARG A 40 -14.413 -2.080 -12.396 1.00 0.00 C ATOM 529 NH1 ARG A 40 -13.574 -1.219 -11.892 1.00 0.00 N ATOM 530 NH2 ARG A 40 -15.698 -1.873 -12.297 1.00 0.00 N ATOM 0 H ARG A 40 -10.462 -3.012 -10.396 1.00 0.00 H new ATOM 0 HA ARG A 40 -10.384 -5.670 -9.100 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -12.370 -6.011 -10.700 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -12.588 -4.808 -9.444 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -12.388 -2.996 -10.944 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -11.413 -3.905 -12.082 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -13.328 -5.172 -12.867 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -14.324 -4.638 -11.527 1.00 0.00 H new ATOM 0 HE ARG A 40 -13.918 -3.172 -14.021 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -12.570 -1.379 -11.971 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -13.922 -0.385 -11.418 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -16.355 -2.545 -12.693 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -16.045 -1.039 -11.823 1.00 0.00 H new ATOM 544 N ALA A 41 -9.645 -7.104 -11.086 1.00 0.00 N ATOM 545 CA ALA A 41 -8.931 -7.841 -12.164 1.00 0.00 C ATOM 546 C ALA A 41 -9.568 -7.510 -13.509 1.00 0.00 C ATOM 547 O ALA A 41 -10.370 -6.604 -13.618 1.00 0.00 O ATOM 548 CB ALA A 41 -9.023 -9.346 -11.904 1.00 0.00 C ATOM 0 H ALA A 41 -9.997 -7.683 -10.324 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.882 -7.544 -12.177 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.500 -9.884 -12.694 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.565 -9.578 -10.942 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.070 -9.649 -11.890 1.00 0.00 H new ATOM 554 N GLY A 42 -9.207 -8.215 -14.543 1.00 0.00 N ATOM 555 CA GLY A 42 -9.788 -7.901 -15.871 1.00 0.00 C ATOM 556 C GLY A 42 -9.657 -6.396 -16.093 1.00 0.00 C ATOM 557 O GLY A 42 -10.410 -5.795 -16.832 1.00 0.00 O ATOM 0 H GLY A 42 -8.541 -8.987 -14.525 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.267 -8.450 -16.655 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.834 -8.204 -15.912 1.00 0.00 H new ATOM 561 N LYS A 43 -8.702 -5.784 -15.442 1.00 0.00 N ATOM 562 CA LYS A 43 -8.513 -4.319 -15.597 1.00 0.00 C ATOM 563 C LYS A 43 -7.520 -4.069 -16.738 1.00 0.00 C ATOM 564 O LYS A 43 -6.492 -4.702 -16.831 1.00 0.00 O ATOM 565 CB LYS A 43 -8.011 -3.734 -14.261 1.00 0.00 C ATOM 566 CG LYS A 43 -6.952 -2.645 -14.486 1.00 0.00 C ATOM 567 CD LYS A 43 -7.071 -1.586 -13.389 1.00 0.00 C ATOM 568 CE LYS A 43 -6.919 -0.193 -14.004 1.00 0.00 C ATOM 569 NZ LYS A 43 -7.590 0.812 -13.132 1.00 0.00 N ATOM 0 H LYS A 43 -8.045 -6.241 -14.809 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.452 -3.826 -15.848 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.852 -3.317 -13.707 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -7.590 -4.531 -13.649 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -5.955 -3.085 -14.476 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -7.088 -2.187 -15.466 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -8.036 -1.671 -12.890 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -6.305 -1.746 -12.630 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.863 0.054 -14.115 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.357 -0.175 -15.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.487 1.759 -13.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -8.600 0.579 -13.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -7.152 0.801 -12.189 1.00 0.00 H new ATOM 583 N ILE A 44 -7.827 -3.157 -17.613 1.00 0.00 N ATOM 584 CA ILE A 44 -6.913 -2.896 -18.757 1.00 0.00 C ATOM 585 C ILE A 44 -5.714 -2.067 -18.301 1.00 0.00 C ATOM 586 O ILE A 44 -5.849 -0.970 -17.795 1.00 0.00 O ATOM 587 CB ILE A 44 -7.687 -2.145 -19.840 1.00 0.00 C ATOM 588 CG1 ILE A 44 -6.722 -1.564 -20.881 1.00 0.00 C ATOM 589 CG2 ILE A 44 -8.478 -1.014 -19.192 1.00 0.00 C ATOM 590 CD1 ILE A 44 -6.226 -2.683 -21.798 1.00 0.00 C ATOM 0 H ILE A 44 -8.669 -2.582 -17.587 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.543 -3.842 -19.153 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.365 -2.837 -20.340 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -7.224 -0.794 -21.468 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -5.878 -1.086 -20.383 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -9.033 -0.473 -19.958 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -9.175 -1.428 -18.463 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -7.792 -0.331 -18.691 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.540 -2.270 -22.538 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -5.709 -3.437 -21.205 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -7.075 -3.140 -22.306 1.00 0.00 H new ATOM 602 N CYS A 45 -4.536 -2.597 -18.489 1.00 0.00 N ATOM 603 CA CYS A 45 -3.301 -1.867 -18.088 1.00 0.00 C ATOM 604 C CYS A 45 -2.560 -1.411 -19.345 1.00 0.00 C ATOM 605 O CYS A 45 -1.711 -0.543 -19.299 1.00 0.00 O ATOM 606 CB CYS A 45 -2.397 -2.797 -17.277 1.00 0.00 C ATOM 607 SG CYS A 45 -2.325 -4.424 -18.067 1.00 0.00 S ATOM 0 H CYS A 45 -4.376 -3.513 -18.907 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.568 -1.002 -17.481 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.395 -2.373 -17.204 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.777 -2.893 -16.260 1.00 0.00 H new ATOM 612 N ARG A 46 -2.876 -1.992 -20.471 1.00 0.00 N ATOM 613 CA ARG A 46 -2.191 -1.594 -21.733 1.00 0.00 C ATOM 614 C ARG A 46 -2.780 -2.379 -22.906 1.00 0.00 C ATOM 615 O ARG A 46 -3.071 -3.552 -22.794 1.00 0.00 O ATOM 616 CB ARG A 46 -0.695 -1.898 -21.617 1.00 0.00 C ATOM 617 CG ARG A 46 0.086 -0.591 -21.486 1.00 0.00 C ATOM 618 CD ARG A 46 1.445 -0.871 -20.843 1.00 0.00 C ATOM 619 NE ARG A 46 2.456 0.081 -21.384 1.00 0.00 N ATOM 620 CZ ARG A 46 2.714 1.190 -20.746 1.00 0.00 C ATOM 621 NH1 ARG A 46 1.832 2.150 -20.721 1.00 0.00 N ATOM 622 NH2 ARG A 46 3.858 1.340 -20.136 1.00 0.00 N ATOM 0 H ARG A 46 -3.579 -2.725 -20.571 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.335 -0.527 -21.903 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.509 -2.533 -20.751 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.357 -2.449 -22.494 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.223 -0.137 -22.467 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.475 0.121 -20.881 1.00 0.00 H new ATOM 0 HD2 ARG A 46 1.375 -0.768 -19.760 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.751 -1.897 -21.046 1.00 0.00 H new ATOM 0 HE ARG A 46 2.946 -0.134 -22.252 1.00 0.00 H new ATOM 0 HH11 ARG A 46 0.939 2.035 -21.200 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.035 3.016 -20.222 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.550 0.591 -20.158 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.060 2.206 -19.637 1.00 0.00 H new ATOM 636 N ILE A 47 -2.955 -1.742 -24.031 1.00 0.00 N ATOM 637 CA ILE A 47 -3.524 -2.456 -25.209 1.00 0.00 C ATOM 638 C ILE A 47 -2.466 -3.392 -25.795 1.00 0.00 C ATOM 639 O ILE A 47 -1.281 -3.145 -25.691 1.00 0.00 O ATOM 640 CB ILE A 47 -3.943 -1.438 -26.272 1.00 0.00 C ATOM 641 CG1 ILE A 47 -2.700 -0.732 -26.824 1.00 0.00 C ATOM 642 CG2 ILE A 47 -4.881 -0.404 -25.647 1.00 0.00 C ATOM 643 CD1 ILE A 47 -3.010 -0.160 -28.208 1.00 0.00 C ATOM 0 H ILE A 47 -2.729 -0.759 -24.186 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.393 -3.035 -24.897 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.458 -1.953 -27.083 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.393 0.067 -26.149 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.868 -1.434 -26.887 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -5.179 0.321 -26.404 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -5.766 -0.905 -25.256 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -4.367 0.110 -24.835 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -2.126 0.342 -28.601 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.296 -0.969 -28.880 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -3.829 0.555 -28.131 1.00 0.00 H new ATOM 655 N ALA A 48 -2.882 -4.461 -26.416 1.00 0.00 N ATOM 656 CA ALA A 48 -1.894 -5.401 -27.011 1.00 0.00 C ATOM 657 C ALA A 48 -1.009 -4.642 -27.995 1.00 0.00 C ATOM 658 O ALA A 48 0.016 -4.095 -27.637 1.00 0.00 O ATOM 659 CB ALA A 48 -2.630 -6.525 -27.743 1.00 0.00 C ATOM 0 H ALA A 48 -3.860 -4.723 -26.536 1.00 0.00 H new ATOM 0 HA ALA A 48 -1.278 -5.831 -26.222 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.904 -7.212 -28.178 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.263 -7.064 -27.039 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.247 -6.100 -28.535 1.00 0.00 H new ATOM 665 N LYS A 49 -1.401 -4.604 -29.232 1.00 0.00 N ATOM 666 CA LYS A 49 -0.594 -3.880 -30.252 1.00 0.00 C ATOM 667 C LYS A 49 -1.388 -3.776 -31.554 1.00 0.00 C ATOM 668 O LYS A 49 -2.199 -2.889 -31.731 1.00 0.00 O ATOM 669 CB LYS A 49 0.711 -4.631 -30.491 1.00 0.00 C ATOM 670 CG LYS A 49 1.803 -4.056 -29.591 1.00 0.00 C ATOM 671 CD LYS A 49 3.036 -3.720 -30.432 1.00 0.00 C ATOM 672 CE LYS A 49 3.580 -2.353 -30.016 1.00 0.00 C ATOM 673 NZ LYS A 49 3.279 -1.355 -31.081 1.00 0.00 N ATOM 0 H LYS A 49 -2.250 -5.045 -29.586 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.367 -2.875 -29.895 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.575 -5.692 -30.283 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.005 -4.546 -31.537 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.439 -3.161 -29.087 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.065 -4.775 -28.815 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.801 -4.484 -30.296 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.776 -3.713 -31.491 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.130 -2.042 -29.073 1.00 0.00 H new ATOM 0 HE3 LYS A 49 4.656 -2.412 -29.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.649 -0.425 -30.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 3.728 -1.651 -31.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.250 -1.292 -31.217 1.00 0.00 H new ATOM 687 N GLY A 50 -1.160 -4.675 -32.467 1.00 0.00 N ATOM 688 CA GLY A 50 -1.897 -4.634 -33.759 1.00 0.00 C ATOM 689 C GLY A 50 -3.389 -4.863 -33.507 1.00 0.00 C ATOM 690 O GLY A 50 -4.208 -3.995 -33.731 1.00 0.00 O ATOM 0 H GLY A 50 -0.492 -5.440 -32.374 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -1.744 -3.671 -34.246 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.511 -5.398 -34.434 1.00 0.00 H new ATOM 694 N ASP A 51 -3.746 -6.029 -33.043 1.00 0.00 N ATOM 695 CA ASP A 51 -5.180 -6.323 -32.776 1.00 0.00 C ATOM 696 C ASP A 51 -5.312 -7.759 -32.267 1.00 0.00 C ATOM 697 O ASP A 51 -5.090 -8.708 -32.992 1.00 0.00 O ATOM 698 CB ASP A 51 -5.985 -6.165 -34.063 1.00 0.00 C ATOM 699 CG ASP A 51 -7.098 -5.135 -33.852 1.00 0.00 C ATOM 700 OD1 ASP A 51 -7.307 -4.740 -32.718 1.00 0.00 O ATOM 701 OD2 ASP A 51 -7.722 -4.760 -34.832 1.00 0.00 O ATOM 0 H ASP A 51 -3.103 -6.793 -32.837 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.560 -5.630 -32.026 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -5.331 -5.847 -34.875 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -6.414 -7.124 -34.355 1.00 0.00 H new ATOM 706 N TRP A 52 -5.665 -7.926 -31.022 1.00 0.00 N ATOM 707 CA TRP A 52 -5.803 -9.302 -30.460 1.00 0.00 C ATOM 708 C TRP A 52 -5.973 -9.216 -28.942 1.00 0.00 C ATOM 709 O TRP A 52 -5.044 -9.432 -28.189 1.00 0.00 O ATOM 710 CB TRP A 52 -4.550 -10.130 -30.784 1.00 0.00 C ATOM 711 CG TRP A 52 -3.368 -9.224 -30.926 1.00 0.00 C ATOM 712 CD1 TRP A 52 -3.118 -8.151 -30.145 1.00 0.00 C ATOM 713 CD2 TRP A 52 -2.284 -9.284 -31.897 1.00 0.00 C ATOM 714 NE1 TRP A 52 -1.949 -7.547 -30.572 1.00 0.00 N ATOM 715 CE2 TRP A 52 -1.397 -8.210 -31.650 1.00 0.00 C ATOM 716 CE3 TRP A 52 -1.988 -10.157 -32.957 1.00 0.00 C ATOM 717 CZ2 TRP A 52 -0.255 -8.010 -32.428 1.00 0.00 C ATOM 718 CZ3 TRP A 52 -0.840 -9.960 -33.742 1.00 0.00 C ATOM 719 CH2 TRP A 52 0.024 -8.888 -33.479 1.00 0.00 C ATOM 0 H TRP A 52 -5.864 -7.169 -30.368 1.00 0.00 H new ATOM 0 HA TRP A 52 -6.675 -9.783 -30.903 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.369 -10.858 -29.993 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.702 -10.692 -31.706 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -3.731 -7.818 -29.321 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.545 -6.714 -30.143 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.648 -10.985 -33.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 0.408 -7.183 -32.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.622 -10.639 -34.553 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.904 -8.741 -34.088 1.00 0.00 H new ATOM 730 N ASN A 53 -7.154 -8.897 -28.488 1.00 0.00 N ATOM 731 CA ASN A 53 -7.388 -8.792 -27.020 1.00 0.00 C ATOM 732 C ASN A 53 -6.496 -7.696 -26.438 1.00 0.00 C ATOM 733 O ASN A 53 -5.763 -7.036 -27.148 1.00 0.00 O ATOM 734 CB ASN A 53 -7.057 -10.128 -26.349 1.00 0.00 C ATOM 735 CG ASN A 53 -8.217 -11.104 -26.552 1.00 0.00 C ATOM 736 OD1 ASN A 53 -8.592 -11.396 -27.670 1.00 0.00 O ATOM 737 ND2 ASN A 53 -8.804 -11.628 -25.510 1.00 0.00 N ATOM 0 H ASN A 53 -7.968 -8.704 -29.071 1.00 0.00 H new ATOM 0 HA ASN A 53 -8.434 -8.545 -26.838 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -6.142 -10.542 -26.772 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -6.877 -9.977 -25.285 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -9.577 -12.282 -25.635 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -8.490 -11.383 -24.571 1.00 0.00 H new ATOM 744 N ASP A 54 -6.553 -7.494 -25.150 1.00 0.00 N ATOM 745 CA ASP A 54 -5.709 -6.437 -24.524 1.00 0.00 C ATOM 746 C ASP A 54 -5.105 -6.967 -23.223 1.00 0.00 C ATOM 747 O ASP A 54 -5.227 -8.131 -22.896 1.00 0.00 O ATOM 748 CB ASP A 54 -6.561 -5.197 -24.225 1.00 0.00 C ATOM 749 CG ASP A 54 -8.032 -5.595 -24.076 1.00 0.00 C ATOM 750 OD1 ASP A 54 -8.423 -5.943 -22.974 1.00 0.00 O ATOM 751 OD2 ASP A 54 -8.742 -5.546 -25.067 1.00 0.00 O ATOM 0 H ASP A 54 -7.147 -8.015 -24.505 1.00 0.00 H new ATOM 0 HA ASP A 54 -4.909 -6.165 -25.213 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -6.211 -4.717 -23.311 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.452 -4.469 -25.029 1.00 0.00 H new ATOM 756 N ASP A 55 -4.452 -6.119 -22.478 1.00 0.00 N ATOM 757 CA ASP A 55 -3.835 -6.564 -21.199 1.00 0.00 C ATOM 758 C ASP A 55 -4.839 -6.397 -20.057 1.00 0.00 C ATOM 759 O ASP A 55 -5.563 -5.427 -19.994 1.00 0.00 O ATOM 760 CB ASP A 55 -2.596 -5.721 -20.921 1.00 0.00 C ATOM 761 CG ASP A 55 -1.624 -5.834 -22.096 1.00 0.00 C ATOM 762 OD1 ASP A 55 -2.000 -6.424 -23.096 1.00 0.00 O ATOM 763 OD2 ASP A 55 -0.521 -5.327 -21.978 1.00 0.00 O ATOM 0 H ASP A 55 -4.319 -5.133 -22.702 1.00 0.00 H new ATOM 0 HA ASP A 55 -3.553 -7.614 -21.275 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.879 -4.679 -20.769 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -2.114 -6.057 -20.003 1.00 0.00 H new ATOM 768 N ARG A 56 -4.886 -7.338 -19.154 1.00 0.00 N ATOM 769 CA ARG A 56 -5.835 -7.243 -18.011 1.00 0.00 C ATOM 770 C ARG A 56 -5.046 -7.313 -16.707 1.00 0.00 C ATOM 771 O ARG A 56 -3.949 -7.831 -16.662 1.00 0.00 O ATOM 772 CB ARG A 56 -6.821 -8.398 -18.079 1.00 0.00 C ATOM 773 CG ARG A 56 -7.611 -8.314 -19.384 1.00 0.00 C ATOM 774 CD ARG A 56 -8.794 -7.363 -19.200 1.00 0.00 C ATOM 775 NE ARG A 56 -9.513 -7.210 -20.496 1.00 0.00 N ATOM 776 CZ ARG A 56 -10.703 -6.678 -20.521 1.00 0.00 C ATOM 777 NH1 ARG A 56 -11.657 -7.174 -19.781 1.00 0.00 N ATOM 778 NH2 ARG A 56 -10.942 -5.651 -21.290 1.00 0.00 N ATOM 0 H ARG A 56 -4.303 -8.175 -19.160 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.383 -6.302 -18.057 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.290 -9.348 -18.023 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -7.500 -8.362 -17.227 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -6.968 -7.960 -20.190 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -7.967 -9.303 -19.671 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.472 -7.751 -18.439 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -8.443 -6.392 -18.849 1.00 0.00 H new ATOM 0 HE ARG A 56 -9.075 -7.521 -21.363 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -11.472 -7.979 -19.182 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -12.588 -6.757 -19.801 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -10.198 -5.265 -21.871 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -11.873 -5.234 -21.310 1.00 0.00 H new ATOM 792 N CYS A 57 -5.592 -6.801 -15.645 1.00 0.00 N ATOM 793 CA CYS A 57 -4.871 -6.844 -14.350 1.00 0.00 C ATOM 794 C CYS A 57 -5.574 -7.830 -13.433 1.00 0.00 C ATOM 795 O CYS A 57 -6.700 -8.218 -13.680 1.00 0.00 O ATOM 796 CB CYS A 57 -4.880 -5.459 -13.706 1.00 0.00 C ATOM 797 SG CYS A 57 -3.633 -4.419 -14.499 1.00 0.00 S ATOM 0 H CYS A 57 -6.508 -6.354 -15.618 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.839 -7.154 -14.514 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.866 -5.005 -13.808 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.675 -5.541 -12.639 1.00 0.00 H new ATOM 802 N THR A 58 -4.922 -8.233 -12.376 1.00 0.00 N ATOM 803 CA THR A 58 -5.547 -9.195 -11.430 1.00 0.00 C ATOM 804 C THR A 58 -6.341 -8.418 -10.380 1.00 0.00 C ATOM 805 O THR A 58 -6.409 -7.205 -10.411 1.00 0.00 O ATOM 806 CB THR A 58 -4.454 -10.012 -10.738 1.00 0.00 C ATOM 807 OG1 THR A 58 -3.840 -9.220 -9.732 1.00 0.00 O ATOM 808 CG2 THR A 58 -3.402 -10.439 -11.765 1.00 0.00 C ATOM 0 H THR A 58 -3.979 -7.934 -12.128 1.00 0.00 H new ATOM 0 HA THR A 58 -6.212 -9.866 -11.973 1.00 0.00 H new ATOM 0 HB THR A 58 -4.896 -10.899 -10.285 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.386 -9.803 -9.088 1.00 0.00 H new ATOM 0 HG21 THR A 58 -2.625 -11.021 -11.269 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.873 -11.047 -12.537 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.958 -9.554 -12.220 1.00 0.00 H new ATOM 816 N GLY A 59 -6.939 -9.104 -9.448 1.00 0.00 N ATOM 817 CA GLY A 59 -7.724 -8.398 -8.398 1.00 0.00 C ATOM 818 C GLY A 59 -6.835 -8.162 -7.175 1.00 0.00 C ATOM 819 O GLY A 59 -7.314 -7.925 -6.084 1.00 0.00 O ATOM 0 H GLY A 59 -6.919 -10.121 -9.367 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.094 -7.447 -8.782 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.596 -8.990 -8.119 1.00 0.00 H new ATOM 823 N GLN A 60 -5.542 -8.228 -7.348 1.00 0.00 N ATOM 824 CA GLN A 60 -4.624 -8.010 -6.193 1.00 0.00 C ATOM 825 C GLN A 60 -3.229 -7.630 -6.701 1.00 0.00 C ATOM 826 O GLN A 60 -2.248 -7.760 -5.996 1.00 0.00 O ATOM 827 CB GLN A 60 -4.530 -9.298 -5.372 1.00 0.00 C ATOM 828 CG GLN A 60 -4.538 -10.504 -6.316 1.00 0.00 C ATOM 829 CD GLN A 60 -4.712 -11.787 -5.503 1.00 0.00 C ATOM 830 OE1 GLN A 60 -4.561 -11.784 -4.298 1.00 0.00 O ATOM 831 NE2 GLN A 60 -5.026 -12.896 -6.117 1.00 0.00 N ATOM 0 H GLN A 60 -5.083 -8.423 -8.238 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.013 -7.203 -5.572 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -3.618 -9.296 -4.775 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -5.367 -9.361 -4.676 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -5.347 -10.407 -7.040 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -3.607 -10.543 -6.882 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -5.153 -12.900 -7.129 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -5.144 -13.758 -5.585 1.00 0.00 H new ATOM 840 N SER A 61 -3.129 -7.162 -7.916 1.00 0.00 N ATOM 841 CA SER A 61 -1.792 -6.780 -8.455 1.00 0.00 C ATOM 842 C SER A 61 -1.734 -5.264 -8.661 1.00 0.00 C ATOM 843 O SER A 61 -2.724 -4.631 -8.970 1.00 0.00 O ATOM 844 CB SER A 61 -1.564 -7.484 -9.794 1.00 0.00 C ATOM 845 OG SER A 61 -0.210 -7.309 -10.190 1.00 0.00 O ATOM 0 H SER A 61 -3.912 -7.028 -8.556 1.00 0.00 H new ATOM 0 HA SER A 61 -1.018 -7.079 -7.748 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.795 -8.546 -9.704 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.233 -7.075 -10.552 1.00 0.00 H new ATOM 0 HG SER A 61 -0.169 -6.694 -10.952 1.00 0.00 H new ATOM 851 N ALA A 62 -0.580 -4.676 -8.492 1.00 0.00 N ATOM 852 CA ALA A 62 -0.459 -3.203 -8.677 1.00 0.00 C ATOM 853 C ALA A 62 0.224 -2.909 -10.015 1.00 0.00 C ATOM 854 O ALA A 62 0.094 -1.834 -10.563 1.00 0.00 O ATOM 855 CB ALA A 62 0.377 -2.613 -7.540 1.00 0.00 C ATOM 0 H ALA A 62 0.284 -5.153 -8.234 1.00 0.00 H new ATOM 0 HA ALA A 62 -1.453 -2.755 -8.670 1.00 0.00 H new ATOM 0 HB1 ALA A 62 0.466 -1.535 -7.675 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -0.108 -2.820 -6.586 1.00 0.00 H new ATOM 0 HB3 ALA A 62 1.370 -3.063 -7.547 1.00 0.00 H new ATOM 861 N ASP A 63 0.952 -3.850 -10.547 1.00 0.00 N ATOM 862 CA ASP A 63 1.638 -3.609 -11.849 1.00 0.00 C ATOM 863 C ASP A 63 0.992 -4.466 -12.935 1.00 0.00 C ATOM 864 O ASP A 63 0.190 -5.336 -12.662 1.00 0.00 O ATOM 865 CB ASP A 63 3.113 -3.976 -11.730 1.00 0.00 C ATOM 866 CG ASP A 63 3.601 -3.708 -10.306 1.00 0.00 C ATOM 867 OD1 ASP A 63 3.075 -2.802 -9.681 1.00 0.00 O ATOM 868 OD2 ASP A 63 4.492 -4.414 -9.865 1.00 0.00 O ATOM 0 H ASP A 63 1.102 -4.773 -10.139 1.00 0.00 H new ATOM 0 HA ASP A 63 1.546 -2.555 -12.111 1.00 0.00 H new ATOM 0 HB2 ASP A 63 3.257 -5.027 -11.982 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.700 -3.395 -12.441 1.00 0.00 H new ATOM 873 N CYS A 64 1.338 -4.226 -14.169 1.00 0.00 N ATOM 874 CA CYS A 64 0.750 -5.025 -15.277 1.00 0.00 C ATOM 875 C CYS A 64 1.846 -5.834 -15.957 1.00 0.00 C ATOM 876 O CYS A 64 2.903 -5.319 -16.262 1.00 0.00 O ATOM 877 CB CYS A 64 0.095 -4.089 -16.292 1.00 0.00 C ATOM 878 SG CYS A 64 -0.433 -5.045 -17.734 1.00 0.00 S ATOM 0 H CYS A 64 2.004 -3.509 -14.457 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.003 -5.703 -14.876 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.761 -3.587 -15.841 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.798 -3.312 -16.594 1.00 0.00 H new ATOM 883 N PRO A 65 1.557 -7.089 -16.170 1.00 0.00 N ATOM 884 CA PRO A 65 2.496 -8.014 -16.810 1.00 0.00 C ATOM 885 C PRO A 65 2.504 -7.799 -18.327 1.00 0.00 C ATOM 886 O PRO A 65 1.869 -6.898 -18.837 1.00 0.00 O ATOM 887 CB PRO A 65 1.932 -9.388 -16.451 1.00 0.00 C ATOM 888 CG PRO A 65 0.440 -9.190 -16.117 1.00 0.00 C ATOM 889 CD PRO A 65 0.262 -7.703 -15.794 1.00 0.00 C ATOM 0 HA PRO A 65 3.528 -7.883 -16.483 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.052 -10.083 -17.282 1.00 0.00 H new ATOM 0 HB3 PRO A 65 2.464 -9.813 -15.600 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -0.188 -9.482 -16.958 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.146 -9.809 -15.269 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.563 -7.269 -16.359 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.041 -7.549 -14.738 1.00 0.00 H new ATOM 897 N ARG A 66 3.214 -8.622 -19.052 1.00 0.00 N ATOM 898 CA ARG A 66 3.258 -8.462 -20.528 1.00 0.00 C ATOM 899 C ARG A 66 3.455 -9.829 -21.186 1.00 0.00 C ATOM 900 O ARG A 66 3.604 -10.834 -20.521 1.00 0.00 O ATOM 901 CB ARG A 66 4.411 -7.529 -20.912 1.00 0.00 C ATOM 902 CG ARG A 66 5.745 -8.271 -20.779 1.00 0.00 C ATOM 903 CD ARG A 66 6.893 -7.260 -20.704 1.00 0.00 C ATOM 904 NE ARG A 66 6.542 -6.043 -21.490 1.00 0.00 N ATOM 905 CZ ARG A 66 7.177 -5.776 -22.599 1.00 0.00 C ATOM 906 NH1 ARG A 66 8.469 -5.943 -22.669 1.00 0.00 N ATOM 907 NH2 ARG A 66 6.518 -5.337 -23.637 1.00 0.00 N ATOM 0 H ARG A 66 3.764 -9.397 -18.682 1.00 0.00 H new ATOM 0 HA ARG A 66 2.319 -8.029 -20.873 1.00 0.00 H new ATOM 0 HB2 ARG A 66 4.281 -7.177 -21.935 1.00 0.00 H new ATOM 0 HB3 ARG A 66 4.408 -6.649 -20.269 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.738 -8.894 -19.885 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.889 -8.936 -21.630 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.086 -6.991 -19.666 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.809 -7.705 -21.094 1.00 0.00 H new ATOM 0 HE ARG A 66 5.805 -5.419 -21.161 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.984 -6.283 -21.857 1.00 0.00 H new ATOM 0 HH12 ARG A 66 8.964 -5.734 -23.536 1.00 0.00 H new ATOM 0 HH21 ARG A 66 5.508 -5.203 -23.581 1.00 0.00 H new ATOM 0 HH22 ARG A 66 7.013 -5.128 -24.504 1.00 0.00 H new ATOM 921 N TYR A 67 3.456 -9.875 -22.492 1.00 0.00 N ATOM 922 CA TYR A 67 3.643 -11.175 -23.191 1.00 0.00 C ATOM 923 C TYR A 67 3.693 -10.940 -24.702 1.00 0.00 C ATOM 924 O TYR A 67 4.443 -11.576 -25.415 1.00 0.00 O ATOM 925 CB TYR A 67 2.477 -12.107 -22.857 1.00 0.00 C ATOM 926 CG TYR A 67 1.190 -11.511 -23.378 1.00 0.00 C ATOM 927 CD1 TYR A 67 0.506 -10.550 -22.624 1.00 0.00 C ATOM 928 CD2 TYR A 67 0.681 -11.919 -24.618 1.00 0.00 C ATOM 929 CE1 TYR A 67 -0.685 -9.997 -23.107 1.00 0.00 C ATOM 930 CE2 TYR A 67 -0.510 -11.365 -25.102 1.00 0.00 C ATOM 931 CZ TYR A 67 -1.194 -10.405 -24.347 1.00 0.00 C ATOM 932 OH TYR A 67 -2.368 -9.860 -24.825 1.00 0.00 O ATOM 0 H TYR A 67 3.335 -9.067 -23.103 1.00 0.00 H new ATOM 0 HA TYR A 67 4.577 -11.632 -22.864 1.00 0.00 H new ATOM 0 HB2 TYR A 67 2.642 -13.088 -23.303 1.00 0.00 H new ATOM 0 HB3 TYR A 67 2.412 -12.254 -21.779 1.00 0.00 H new ATOM 0 HD1 TYR A 67 0.898 -10.235 -21.668 1.00 0.00 H new ATOM 0 HD2 TYR A 67 1.207 -12.661 -25.200 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -1.212 -9.256 -22.524 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -0.901 -11.678 -26.059 1.00 0.00 H new ATOM 0 HH TYR A 67 -2.579 -10.252 -25.698 1.00 0.00 H new ATOM 942 N HIS A 68 2.899 -10.030 -25.196 1.00 0.00 N ATOM 943 CA HIS A 68 2.900 -9.755 -26.661 1.00 0.00 C ATOM 944 C HIS A 68 3.890 -8.628 -26.968 1.00 0.00 C ATOM 945 O HIS A 68 3.702 -7.957 -27.969 1.00 0.00 O ATOM 946 CB HIS A 68 1.499 -9.334 -27.103 1.00 0.00 C ATOM 947 CG HIS A 68 0.973 -10.319 -28.111 1.00 0.00 C ATOM 948 ND1 HIS A 68 1.806 -10.986 -28.996 1.00 0.00 N ATOM 949 CD2 HIS A 68 -0.297 -10.761 -28.386 1.00 0.00 C ATOM 950 CE1 HIS A 68 1.034 -11.784 -29.756 1.00 0.00 C ATOM 951 NE2 HIS A 68 -0.257 -11.685 -29.425 1.00 0.00 N ATOM 952 OXT HIS A 68 4.818 -8.456 -26.195 1.00 0.00 O ATOM 0 H HIS A 68 2.250 -9.465 -24.649 1.00 0.00 H new ATOM 0 HA HIS A 68 3.195 -10.656 -27.198 1.00 0.00 H new ATOM 0 HB2 HIS A 68 0.833 -9.289 -26.241 1.00 0.00 H new ATOM 0 HB3 HIS A 68 1.528 -8.334 -27.537 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -1.192 -10.440 -27.873 1.00 0.00 H new ATOM 0 HE1 HIS A 68 1.412 -12.426 -30.538 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -1.044 -12.181 -29.844 1.00 0.00 H new