USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 451 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0.0871 K(o=0.087,f=-6.9!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.189 K(o=-0.19,f=-1.5) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.0851 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 103:sc= 1.12 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 154:sc= 1.21 (180deg=0.505) USER MOD Single : A 48 ASN : amide:sc= -0.225 K(o=-0.23,f=-2.3!) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -1.31 K(o=-1.3,f=-5.1!) USER MOD Single : A 61 SER OG : rot -42:sc= 0.645 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.13 X(o=-0.13,f=-0.36) USER MOD Single : A 69 LYS NZ :NH3+ 143:sc= -0.043 (180deg=-1.01) USER MOD Single : A 70 CYS SG : rot 170:sc= -0.72 USER MOD ----------------------------------------------------------------- ATOM 17 N GLU A 2 -13.634 -5.582 9.882 1.00 0.00 N ATOM 18 CA GLU A 2 -13.395 -6.755 9.028 1.00 0.00 C ATOM 19 C GLU A 2 -12.248 -6.516 8.031 1.00 0.00 C ATOM 20 O GLU A 2 -11.398 -7.379 7.844 1.00 0.00 O ATOM 21 CB GLU A 2 -14.676 -7.111 8.268 1.00 0.00 C ATOM 22 CG GLU A 2 -16.009 -6.850 8.999 1.00 0.00 C ATOM 23 CD GLU A 2 -16.055 -7.403 10.435 1.00 0.00 C ATOM 24 OE1 GLU A 2 -16.004 -8.641 10.578 1.00 0.00 O ATOM 25 OE2 GLU A 2 -16.021 -6.573 11.390 1.00 0.00 O ATOM 0 HA GLU A 2 -13.104 -7.582 9.675 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.685 -6.550 7.334 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.633 -8.168 8.005 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -16.191 -5.776 9.028 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -16.820 -7.295 8.423 1.00 0.00 H new ATOM 32 N CYS A 3 -12.145 -5.305 7.457 1.00 0.00 N ATOM 33 CA CYS A 3 -11.029 -4.896 6.588 1.00 0.00 C ATOM 34 C CYS A 3 -9.664 -5.243 7.207 1.00 0.00 C ATOM 35 O CYS A 3 -8.879 -5.987 6.619 1.00 0.00 O ATOM 36 CB CYS A 3 -11.127 -3.389 6.297 1.00 0.00 C ATOM 37 SG CYS A 3 -12.593 -2.921 5.358 1.00 0.00 S ATOM 0 H CYS A 3 -12.844 -4.573 7.586 1.00 0.00 H new ATOM 0 HA CYS A 3 -11.105 -5.451 5.653 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -11.124 -2.845 7.242 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.240 -3.077 5.746 1.00 0.00 H new ATOM 42 N VAL A 4 -9.431 -4.769 8.437 1.00 0.00 N ATOM 43 CA VAL A 4 -8.224 -5.037 9.230 1.00 0.00 C ATOM 44 C VAL A 4 -7.981 -6.533 9.454 1.00 0.00 C ATOM 45 O VAL A 4 -6.838 -6.969 9.418 1.00 0.00 O ATOM 46 CB VAL A 4 -8.286 -4.271 10.568 1.00 0.00 C ATOM 47 CG1 VAL A 4 -9.142 -4.952 11.651 1.00 0.00 C ATOM 48 CG2 VAL A 4 -6.880 -4.026 11.116 1.00 0.00 C ATOM 0 H VAL A 4 -10.098 -4.170 8.923 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.371 -4.676 8.656 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.776 -3.326 10.332 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.131 -4.347 12.558 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -10.167 -5.053 11.295 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -8.735 -5.939 11.869 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.947 -3.485 12.060 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.382 -4.982 11.280 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.308 -3.437 10.399 1.00 0.00 H new ATOM 58 N SER A 5 -9.058 -7.319 9.587 1.00 0.00 N ATOM 59 CA SER A 5 -9.029 -8.777 9.763 1.00 0.00 C ATOM 60 C SER A 5 -8.452 -9.483 8.538 1.00 0.00 C ATOM 61 O SER A 5 -7.835 -10.540 8.653 1.00 0.00 O ATOM 62 CB SER A 5 -10.446 -9.314 10.005 1.00 0.00 C ATOM 63 OG SER A 5 -10.387 -10.520 10.733 1.00 0.00 O ATOM 0 H SER A 5 -10.006 -6.944 9.575 1.00 0.00 H new ATOM 0 HA SER A 5 -8.392 -8.980 10.624 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.034 -8.578 10.553 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.949 -9.479 9.052 1.00 0.00 H new ATOM 0 HG SER A 5 -11.295 -10.855 10.885 1.00 0.00 H new ATOM 69 N LYS A 6 -8.621 -8.892 7.347 1.00 0.00 N ATOM 70 CA LYS A 6 -7.989 -9.383 6.126 1.00 0.00 C ATOM 71 C LYS A 6 -6.662 -8.703 5.797 1.00 0.00 C ATOM 72 O LYS A 6 -6.038 -9.107 4.818 1.00 0.00 O ATOM 73 CB LYS A 6 -8.984 -9.238 4.977 1.00 0.00 C ATOM 74 CG LYS A 6 -9.975 -10.402 4.897 1.00 0.00 C ATOM 75 CD LYS A 6 -9.349 -11.707 4.386 1.00 0.00 C ATOM 76 CE LYS A 6 -9.019 -11.605 2.891 1.00 0.00 C ATOM 77 NZ LYS A 6 -8.451 -12.880 2.388 1.00 0.00 N ATOM 0 H LYS A 6 -9.199 -8.063 7.209 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.731 -10.430 6.283 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.536 -8.305 5.096 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.438 -9.167 4.037 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.400 -10.575 5.886 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.799 -10.122 4.240 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.442 -11.925 4.949 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.036 -12.536 4.555 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.921 -11.358 2.331 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.309 -10.795 2.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.235 -12.788 1.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.579 -13.101 2.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.141 -13.646 2.527 1.00 0.00 H new ATOM 91 N GLY A 7 -6.240 -7.705 6.577 1.00 0.00 N ATOM 92 CA GLY A 7 -5.030 -6.929 6.309 1.00 0.00 C ATOM 93 C GLY A 7 -5.223 -5.874 5.212 1.00 0.00 C ATOM 94 O GLY A 7 -4.320 -5.659 4.413 1.00 0.00 O ATOM 0 H GLY A 7 -6.734 -7.411 7.420 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.711 -6.436 7.227 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.228 -7.607 6.016 1.00 0.00 H new ATOM 98 N PHE A 8 -6.408 -5.254 5.125 1.00 0.00 N ATOM 99 CA PHE A 8 -6.707 -4.131 4.224 1.00 0.00 C ATOM 100 C PHE A 8 -6.639 -2.776 4.935 1.00 0.00 C ATOM 101 O PHE A 8 -6.684 -2.702 6.163 1.00 0.00 O ATOM 102 CB PHE A 8 -8.099 -4.329 3.611 1.00 0.00 C ATOM 103 CG PHE A 8 -8.201 -5.546 2.722 1.00 0.00 C ATOM 104 CD1 PHE A 8 -7.319 -5.709 1.639 1.00 0.00 C ATOM 105 CD2 PHE A 8 -9.161 -6.530 2.987 1.00 0.00 C ATOM 106 CE1 PHE A 8 -7.432 -6.819 0.784 1.00 0.00 C ATOM 107 CE2 PHE A 8 -9.220 -7.673 2.178 1.00 0.00 C ATOM 108 CZ PHE A 8 -8.377 -7.817 1.064 1.00 0.00 C ATOM 0 H PHE A 8 -7.208 -5.527 5.696 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.946 -4.122 3.443 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.832 -4.413 4.414 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.361 -3.443 3.032 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -6.547 -4.974 1.462 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.851 -6.409 3.809 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.795 -6.903 -0.084 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.925 -8.456 2.415 1.00 0.00 H new ATOM 0 HZ PHE A 8 -8.456 -8.687 0.429 1.00 0.00 H new ATOM 118 N GLY A 9 -6.615 -1.697 4.148 1.00 0.00 N ATOM 119 CA GLY A 9 -6.558 -0.322 4.639 1.00 0.00 C ATOM 120 C GLY A 9 -7.784 0.474 4.202 1.00 0.00 C ATOM 121 O GLY A 9 -8.296 0.314 3.096 1.00 0.00 O ATOM 0 H GLY A 9 -6.635 -1.759 3.130 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.492 -0.325 5.727 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.655 0.162 4.266 1.00 0.00 H new ATOM 125 N CYS A 10 -8.258 1.358 5.068 1.00 0.00 N ATOM 126 CA CYS A 10 -9.350 2.270 4.755 1.00 0.00 C ATOM 127 C CYS A 10 -8.841 3.482 3.989 1.00 0.00 C ATOM 128 O CYS A 10 -7.883 4.109 4.432 1.00 0.00 O ATOM 129 CB CYS A 10 -9.974 2.713 6.072 1.00 0.00 C ATOM 130 SG CYS A 10 -10.524 1.311 7.067 1.00 0.00 S ATOM 0 H CYS A 10 -7.893 1.464 6.015 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.085 1.767 4.127 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.248 3.297 6.638 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -10.821 3.368 5.869 1.00 0.00 H new ATOM 135 N LEU A 11 -9.497 3.835 2.882 1.00 0.00 N ATOM 136 CA LEU A 11 -9.138 5.002 2.062 1.00 0.00 C ATOM 137 C LEU A 11 -10.389 5.716 1.539 1.00 0.00 C ATOM 138 O LEU A 11 -11.442 5.092 1.453 1.00 0.00 O ATOM 139 CB LEU A 11 -8.235 4.549 0.896 1.00 0.00 C ATOM 140 CG LEU A 11 -6.782 4.239 1.302 1.00 0.00 C ATOM 141 CD1 LEU A 11 -5.989 3.763 0.084 1.00 0.00 C ATOM 142 CD2 LEU A 11 -6.102 5.476 1.902 1.00 0.00 C ATOM 0 H LEU A 11 -10.299 3.317 2.523 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.593 5.715 2.681 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.670 3.660 0.440 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.228 5.328 0.133 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.803 3.453 2.057 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.963 3.546 0.380 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.449 2.861 -0.320 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.990 4.542 -0.678 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.077 5.229 2.180 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.095 6.280 1.166 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.650 5.799 2.787 1.00 0.00 H new ATOM 154 N PRO A 12 -10.333 7.011 1.183 1.00 0.00 N ATOM 155 CA PRO A 12 -11.467 7.717 0.584 1.00 0.00 C ATOM 156 C PRO A 12 -11.813 7.123 -0.790 1.00 0.00 C ATOM 157 O PRO A 12 -10.919 6.855 -1.580 1.00 0.00 O ATOM 158 CB PRO A 12 -11.020 9.185 0.502 1.00 0.00 C ATOM 159 CG PRO A 12 -9.496 9.109 0.439 1.00 0.00 C ATOM 160 CD PRO A 12 -9.158 7.865 1.253 1.00 0.00 C ATOM 0 HA PRO A 12 -12.381 7.623 1.170 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.431 9.678 -0.379 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.355 9.753 1.370 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.142 9.023 -0.588 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.033 10.001 0.862 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.282 7.359 0.847 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.925 8.125 2.286 1.00 0.00 H new ATOM 168 N GLN A 13 -13.100 6.969 -1.125 1.00 0.00 N ATOM 169 CA GLN A 13 -13.603 6.500 -2.440 1.00 0.00 C ATOM 170 C GLN A 13 -13.077 7.273 -3.668 1.00 0.00 C ATOM 171 O GLN A 13 -13.261 6.820 -4.801 1.00 0.00 O ATOM 172 CB GLN A 13 -15.125 6.686 -2.509 1.00 0.00 C ATOM 173 CG GLN A 13 -15.978 5.796 -1.606 1.00 0.00 C ATOM 174 CD GLN A 13 -16.161 6.351 -0.197 1.00 0.00 C ATOM 175 OE1 GLN A 13 -15.524 7.300 0.227 1.00 0.00 O ATOM 176 NE2 GLN A 13 -17.024 5.767 0.592 1.00 0.00 N ATOM 0 H GLN A 13 -13.854 7.173 -0.470 1.00 0.00 H new ATOM 0 HA GLN A 13 -13.259 5.467 -2.490 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -15.350 7.725 -2.269 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -15.439 6.522 -3.540 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -16.958 5.661 -2.064 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -15.517 4.810 -1.542 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -17.566 4.972 0.255 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -17.155 6.107 1.545 1.00 0.00 H new ATOM 185 N SER A 14 -12.561 8.484 -3.439 1.00 0.00 N ATOM 186 CA SER A 14 -11.831 9.314 -4.400 1.00 0.00 C ATOM 187 C SER A 14 -10.434 8.746 -4.704 1.00 0.00 C ATOM 188 O SER A 14 -10.101 8.604 -5.873 1.00 0.00 O ATOM 189 CB SER A 14 -11.740 10.747 -3.852 1.00 0.00 C ATOM 190 OG SER A 14 -11.500 11.692 -4.873 1.00 0.00 O ATOM 0 H SER A 14 -12.646 8.936 -2.528 1.00 0.00 H new ATOM 0 HA SER A 14 -12.375 9.318 -5.345 1.00 0.00 H new ATOM 0 HB2 SER A 14 -12.668 10.998 -3.338 1.00 0.00 H new ATOM 0 HB3 SER A 14 -10.941 10.802 -3.113 1.00 0.00 H new ATOM 0 HG SER A 14 -11.451 12.590 -4.483 1.00 0.00 H new ATOM 196 N ASP A 15 -9.657 8.362 -3.680 1.00 0.00 N ATOM 197 CA ASP A 15 -8.334 7.720 -3.826 1.00 0.00 C ATOM 198 C ASP A 15 -8.454 6.222 -4.170 1.00 0.00 C ATOM 199 O ASP A 15 -7.664 5.684 -4.937 1.00 0.00 O ATOM 200 CB ASP A 15 -7.549 7.887 -2.511 1.00 0.00 C ATOM 201 CG ASP A 15 -6.053 7.581 -2.642 1.00 0.00 C ATOM 202 OD1 ASP A 15 -5.355 8.412 -3.263 1.00 0.00 O ATOM 203 OD2 ASP A 15 -5.593 6.586 -2.029 1.00 0.00 O ATOM 0 H ASP A 15 -9.933 8.490 -2.706 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.810 8.205 -4.650 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.671 8.909 -2.153 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.980 7.230 -1.755 1.00 0.00 H new ATOM 208 N CYS A 16 -9.461 5.541 -3.609 1.00 0.00 N ATOM 209 CA CYS A 16 -9.680 4.108 -3.797 1.00 0.00 C ATOM 210 C CYS A 16 -10.553 3.822 -5.042 1.00 0.00 C ATOM 211 O CYS A 16 -11.754 4.151 -5.016 1.00 0.00 O ATOM 212 CB CYS A 16 -10.332 3.508 -2.545 1.00 0.00 C ATOM 213 SG CYS A 16 -10.211 1.709 -2.538 1.00 0.00 S ATOM 0 H CYS A 16 -10.155 5.980 -3.003 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.709 3.640 -3.959 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.850 3.910 -1.654 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -11.380 3.804 -2.502 1.00 0.00 H new ATOM 218 N PRO A 17 -10.008 3.209 -6.119 1.00 0.00 N ATOM 219 CA PRO A 17 -10.752 2.952 -7.351 1.00 0.00 C ATOM 220 C PRO A 17 -11.944 2.020 -7.088 1.00 0.00 C ATOM 221 O PRO A 17 -11.909 1.190 -6.185 1.00 0.00 O ATOM 222 CB PRO A 17 -9.747 2.326 -8.331 1.00 0.00 C ATOM 223 CG PRO A 17 -8.699 1.687 -7.428 1.00 0.00 C ATOM 224 CD PRO A 17 -8.683 2.598 -6.197 1.00 0.00 C ATOM 0 HA PRO A 17 -11.175 3.869 -7.762 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -10.224 1.586 -8.974 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -9.305 3.078 -8.984 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -8.966 0.663 -7.166 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.723 1.648 -7.911 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.465 2.027 -5.294 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.909 3.360 -6.288 1.00 0.00 H new ATOM 232 N GLN A 18 -12.994 2.098 -7.912 1.00 0.00 N ATOM 233 CA GLN A 18 -14.164 1.201 -7.824 1.00 0.00 C ATOM 234 C GLN A 18 -13.799 -0.291 -7.771 1.00 0.00 C ATOM 235 O GLN A 18 -14.443 -1.030 -7.036 1.00 0.00 O ATOM 236 CB GLN A 18 -15.159 1.504 -8.954 1.00 0.00 C ATOM 237 CG GLN A 18 -14.608 1.291 -10.382 1.00 0.00 C ATOM 238 CD GLN A 18 -14.716 -0.135 -10.929 1.00 0.00 C ATOM 239 OE1 GLN A 18 -15.257 -1.040 -10.325 1.00 0.00 O ATOM 240 NE2 GLN A 18 -14.208 -0.391 -12.114 1.00 0.00 N ATOM 0 H GLN A 18 -13.062 2.785 -8.663 1.00 0.00 H new ATOM 0 HA GLN A 18 -14.644 1.410 -6.868 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -16.039 0.874 -8.822 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -15.490 2.538 -8.859 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -15.137 1.961 -11.059 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -13.559 1.587 -10.395 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -13.748 0.350 -12.643 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -14.274 -1.331 -12.505 1.00 0.00 H new ATOM 249 N GLU A 19 -12.737 -0.692 -8.479 1.00 0.00 N ATOM 250 CA GLU A 19 -12.250 -2.077 -8.530 1.00 0.00 C ATOM 251 C GLU A 19 -11.596 -2.540 -7.224 1.00 0.00 C ATOM 252 O GLU A 19 -11.477 -3.742 -6.990 1.00 0.00 O ATOM 253 CB GLU A 19 -11.265 -2.232 -9.702 1.00 0.00 C ATOM 254 CG GLU A 19 -9.848 -1.671 -9.466 1.00 0.00 C ATOM 255 CD GLU A 19 -8.925 -2.009 -10.645 1.00 0.00 C ATOM 256 OE1 GLU A 19 -9.356 -1.800 -11.803 1.00 0.00 O ATOM 257 OE2 GLU A 19 -7.808 -2.504 -10.385 1.00 0.00 O ATOM 0 H GLU A 19 -12.180 -0.051 -9.044 1.00 0.00 H new ATOM 0 HA GLU A 19 -13.120 -2.716 -8.678 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -11.180 -3.292 -9.943 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -11.690 -1.739 -10.577 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.897 -0.590 -9.335 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.436 -2.085 -8.546 1.00 0.00 H new ATOM 264 N ALA A 20 -11.169 -1.568 -6.413 1.00 0.00 N ATOM 265 CA ALA A 20 -10.530 -1.743 -5.123 1.00 0.00 C ATOM 266 C ALA A 20 -11.454 -1.556 -3.925 1.00 0.00 C ATOM 267 O ALA A 20 -11.132 -1.919 -2.791 1.00 0.00 O ATOM 268 CB ALA A 20 -9.460 -0.672 -4.984 1.00 0.00 C ATOM 0 H ALA A 20 -11.270 -0.584 -6.662 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.159 -2.768 -5.110 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.961 -0.779 -4.021 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.729 -0.782 -5.785 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.921 0.314 -5.046 1.00 0.00 H new ATOM 274 N ARG A 21 -12.589 -0.887 -4.142 1.00 0.00 N ATOM 275 CA ARG A 21 -13.628 -0.763 -3.123 1.00 0.00 C ATOM 276 C ARG A 21 -14.153 -2.141 -2.745 1.00 0.00 C ATOM 277 O ARG A 21 -14.788 -2.815 -3.551 1.00 0.00 O ATOM 278 CB ARG A 21 -14.773 0.115 -3.603 1.00 0.00 C ATOM 279 CG ARG A 21 -14.300 1.520 -3.971 1.00 0.00 C ATOM 280 CD ARG A 21 -15.506 2.438 -4.084 1.00 0.00 C ATOM 281 NE ARG A 21 -15.133 3.718 -4.705 1.00 0.00 N ATOM 282 CZ ARG A 21 -15.962 4.519 -5.341 1.00 0.00 C ATOM 283 NH1 ARG A 21 -17.242 4.259 -5.403 1.00 0.00 N ATOM 284 NH2 ARG A 21 -15.532 5.611 -5.897 1.00 0.00 N ATOM 0 H ARG A 21 -12.810 -0.421 -5.022 1.00 0.00 H new ATOM 0 HA ARG A 21 -13.185 -0.290 -2.246 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -15.246 -0.347 -4.470 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.532 0.180 -2.823 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -13.612 1.895 -3.214 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -13.755 1.498 -4.915 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -16.283 1.954 -4.676 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -15.926 2.618 -3.094 1.00 0.00 H new ATOM 0 HE ARG A 21 -14.157 4.007 -4.638 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -17.615 3.423 -4.954 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -17.868 4.892 -5.901 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -14.543 5.855 -5.843 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -16.183 6.224 -6.387 1.00 0.00 H new ATOM 298 N LEU A 22 -13.938 -2.539 -1.496 1.00 0.00 N ATOM 299 CA LEU A 22 -14.419 -3.821 -0.993 1.00 0.00 C ATOM 300 C LEU A 22 -15.697 -3.638 -0.167 1.00 0.00 C ATOM 301 O LEU A 22 -16.000 -2.550 0.325 1.00 0.00 O ATOM 302 CB LEU A 22 -13.334 -4.491 -0.142 1.00 0.00 C ATOM 303 CG LEU A 22 -11.919 -4.575 -0.746 1.00 0.00 C ATOM 304 CD1 LEU A 22 -10.841 -4.803 0.325 1.00 0.00 C ATOM 305 CD2 LEU A 22 -11.891 -5.637 -1.846 1.00 0.00 C ATOM 0 H LEU A 22 -13.428 -1.986 -0.807 1.00 0.00 H new ATOM 0 HA LEU A 22 -14.651 -4.460 -1.845 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -13.266 -3.954 0.804 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.663 -5.504 0.090 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.677 -3.613 -1.197 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.861 -4.855 -0.150 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -10.855 -3.978 1.037 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -11.040 -5.738 0.849 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.889 -5.694 -2.271 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -12.162 -6.605 -1.424 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -12.602 -5.370 -2.628 1.00 0.00 H new ATOM 317 N SER A 23 -16.366 -4.758 0.105 1.00 0.00 N ATOM 318 CA SER A 23 -17.585 -4.829 0.919 1.00 0.00 C ATOM 319 C SER A 23 -17.347 -5.499 2.279 1.00 0.00 C ATOM 320 O SER A 23 -18.244 -6.091 2.867 1.00 0.00 O ATOM 321 CB SER A 23 -18.693 -5.507 0.115 1.00 0.00 C ATOM 322 OG SER A 23 -19.936 -4.991 0.533 1.00 0.00 O ATOM 0 H SER A 23 -16.068 -5.669 -0.244 1.00 0.00 H new ATOM 0 HA SER A 23 -17.903 -3.814 1.157 1.00 0.00 H new ATOM 0 HB2 SER A 23 -18.549 -5.329 -0.951 1.00 0.00 H new ATOM 0 HB3 SER A 23 -18.662 -6.586 0.265 1.00 0.00 H new ATOM 0 HG SER A 23 -20.656 -5.418 0.023 1.00 0.00 H new ATOM 328 N TYR A 24 -16.114 -5.423 2.795 1.00 0.00 N ATOM 329 CA TYR A 24 -15.786 -5.938 4.131 1.00 0.00 C ATOM 330 C TYR A 24 -16.499 -5.167 5.255 1.00 0.00 C ATOM 331 O TYR A 24 -16.655 -5.711 6.329 1.00 0.00 O ATOM 332 CB TYR A 24 -14.265 -5.944 4.342 1.00 0.00 C ATOM 333 CG TYR A 24 -13.553 -7.021 3.556 1.00 0.00 C ATOM 334 CD1 TYR A 24 -13.559 -8.360 3.986 1.00 0.00 C ATOM 335 CD2 TYR A 24 -12.911 -6.680 2.364 1.00 0.00 C ATOM 336 CE1 TYR A 24 -12.940 -9.351 3.199 1.00 0.00 C ATOM 337 CE2 TYR A 24 -12.332 -7.664 1.547 1.00 0.00 C ATOM 338 CZ TYR A 24 -12.323 -9.003 1.977 1.00 0.00 C ATOM 339 OH TYR A 24 -11.605 -9.906 1.254 1.00 0.00 O ATOM 0 H TYR A 24 -15.322 -5.007 2.304 1.00 0.00 H new ATOM 0 HA TYR A 24 -16.153 -6.963 4.181 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -13.863 -4.972 4.058 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -14.054 -6.079 5.403 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -14.037 -8.628 4.917 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -12.859 -5.643 2.066 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.937 -10.379 3.531 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -11.897 -7.395 0.596 1.00 0.00 H new ATOM 0 HH TYR A 24 -11.260 -9.476 0.444 1.00 0.00 H new ATOM 349 N GLY A 25 -16.934 -3.920 5.040 1.00 0.00 N ATOM 350 CA GLY A 25 -17.660 -3.124 6.041 1.00 0.00 C ATOM 351 C GLY A 25 -16.871 -2.892 7.333 1.00 0.00 C ATOM 352 O GLY A 25 -17.115 -3.494 8.371 1.00 0.00 O ATOM 0 H GLY A 25 -16.791 -3.429 4.158 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -17.920 -2.159 5.606 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -18.596 -3.627 6.283 1.00 0.00 H new ATOM 356 N GLY A 26 -15.913 -1.971 7.281 1.00 0.00 N ATOM 357 CA GLY A 26 -15.022 -1.713 8.413 1.00 0.00 C ATOM 358 C GLY A 26 -14.080 -0.548 8.182 1.00 0.00 C ATOM 359 O GLY A 26 -12.948 -0.592 8.648 1.00 0.00 O ATOM 0 H GLY A 26 -15.732 -1.388 6.464 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.622 -1.515 9.301 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -14.437 -2.609 8.617 1.00 0.00 H new ATOM 363 N CYS A 27 -14.531 0.445 7.413 1.00 0.00 N ATOM 364 CA CYS A 27 -13.779 1.657 7.116 1.00 0.00 C ATOM 365 C CYS A 27 -14.665 2.892 7.203 1.00 0.00 C ATOM 366 O CYS A 27 -15.841 2.813 6.863 1.00 0.00 O ATOM 367 CB CYS A 27 -13.163 1.509 5.723 1.00 0.00 C ATOM 368 SG CYS A 27 -11.759 0.379 5.753 1.00 0.00 S ATOM 0 H CYS A 27 -15.450 0.424 6.971 1.00 0.00 H new ATOM 0 HA CYS A 27 -12.988 1.790 7.854 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -13.916 1.141 5.026 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -12.841 2.485 5.358 1.00 0.00 H new ATOM 373 N SER A 28 -14.081 4.029 7.602 1.00 0.00 N ATOM 374 CA SER A 28 -14.791 5.305 7.744 1.00 0.00 C ATOM 375 C SER A 28 -15.436 5.751 6.434 1.00 0.00 C ATOM 376 O SER A 28 -16.560 6.233 6.421 1.00 0.00 O ATOM 377 CB SER A 28 -13.822 6.392 8.214 1.00 0.00 C ATOM 378 OG SER A 28 -13.354 6.096 9.514 1.00 0.00 O ATOM 0 H SER A 28 -13.090 4.089 7.838 1.00 0.00 H new ATOM 0 HA SER A 28 -15.581 5.154 8.480 1.00 0.00 H new ATOM 0 HB2 SER A 28 -12.981 6.464 7.524 1.00 0.00 H new ATOM 0 HB3 SER A 28 -14.321 7.361 8.211 1.00 0.00 H new ATOM 0 HG SER A 28 -12.733 6.796 9.806 1.00 0.00 H new ATOM 384 N THR A 29 -14.713 5.591 5.324 1.00 0.00 N ATOM 385 CA THR A 29 -15.158 5.977 3.985 1.00 0.00 C ATOM 386 C THR A 29 -15.436 4.711 3.165 1.00 0.00 C ATOM 387 O THR A 29 -16.590 4.339 2.969 1.00 0.00 O ATOM 388 CB THR A 29 -14.111 6.910 3.343 1.00 0.00 C ATOM 389 OG1 THR A 29 -12.864 6.262 3.345 1.00 0.00 O ATOM 390 CG2 THR A 29 -13.807 8.193 4.122 1.00 0.00 C ATOM 0 H THR A 29 -13.780 5.180 5.332 1.00 0.00 H new ATOM 0 HA THR A 29 -16.090 6.540 4.026 1.00 0.00 H new ATOM 0 HB THR A 29 -14.539 7.150 2.370 1.00 0.00 H new ATOM 0 HG1 THR A 29 -12.672 5.919 2.447 1.00 0.00 H new ATOM 0 HG21 THR A 29 -13.059 8.776 3.585 1.00 0.00 H new ATOM 0 HG22 THR A 29 -14.719 8.780 4.226 1.00 0.00 H new ATOM 0 HG23 THR A 29 -13.426 7.937 5.110 1.00 0.00 H new ATOM 398 N VAL A 30 -14.394 4.014 2.702 1.00 0.00 N ATOM 399 CA VAL A 30 -14.455 2.764 1.945 1.00 0.00 C ATOM 400 C VAL A 30 -13.240 1.894 2.286 1.00 0.00 C ATOM 401 O VAL A 30 -12.160 2.381 2.644 1.00 0.00 O ATOM 402 CB VAL A 30 -14.601 3.039 0.439 1.00 0.00 C ATOM 403 CG1 VAL A 30 -13.407 3.742 -0.194 1.00 0.00 C ATOM 404 CG2 VAL A 30 -14.976 1.841 -0.426 1.00 0.00 C ATOM 0 H VAL A 30 -13.435 4.325 2.854 1.00 0.00 H new ATOM 0 HA VAL A 30 -15.345 2.204 2.233 1.00 0.00 H new ATOM 0 HB VAL A 30 -15.454 3.717 0.444 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.596 3.896 -1.256 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -13.254 4.706 0.290 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -12.515 3.128 -0.070 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -15.051 2.153 -1.468 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.211 1.071 -0.332 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -15.935 1.441 -0.097 1.00 0.00 H new ATOM 414 N CYS A 31 -13.437 0.585 2.225 1.00 0.00 N ATOM 415 CA CYS A 31 -12.365 -0.391 2.333 1.00 0.00 C ATOM 416 C CYS A 31 -11.597 -0.457 1.016 1.00 0.00 C ATOM 417 O CYS A 31 -12.224 -0.637 -0.026 1.00 0.00 O ATOM 418 CB CYS A 31 -13.014 -1.736 2.640 1.00 0.00 C ATOM 419 SG CYS A 31 -11.949 -2.964 3.429 1.00 0.00 S ATOM 0 H CYS A 31 -14.358 0.167 2.097 1.00 0.00 H new ATOM 0 HA CYS A 31 -11.660 -0.120 3.119 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -13.876 -1.563 3.285 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.392 -2.156 1.708 1.00 0.00 H new ATOM 424 N CYS A 32 -10.274 -0.327 1.075 1.00 0.00 N ATOM 425 CA CYS A 32 -9.386 -0.425 -0.074 1.00 0.00 C ATOM 426 C CYS A 32 -8.468 -1.644 0.037 1.00 0.00 C ATOM 427 O CYS A 32 -7.840 -1.898 1.071 1.00 0.00 O ATOM 428 CB CYS A 32 -8.580 0.868 -0.175 1.00 0.00 C ATOM 429 SG CYS A 32 -8.311 1.365 -1.887 1.00 0.00 S ATOM 0 H CYS A 32 -9.779 -0.146 1.948 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.976 -0.559 -0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.103 1.664 0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.618 0.735 0.319 1.00 0.00 H new ATOM 434 N ASP A 33 -8.383 -2.425 -1.027 1.00 0.00 N ATOM 435 CA ASP A 33 -7.556 -3.621 -1.115 1.00 0.00 C ATOM 436 C ASP A 33 -6.112 -3.326 -1.507 1.00 0.00 C ATOM 437 O ASP A 33 -5.706 -3.281 -2.668 1.00 0.00 O ATOM 438 CB ASP A 33 -8.151 -4.689 -2.021 1.00 0.00 C ATOM 439 CG ASP A 33 -8.829 -4.111 -3.236 1.00 0.00 C ATOM 440 OD1 ASP A 33 -8.382 -3.041 -3.686 1.00 0.00 O ATOM 441 OD2 ASP A 33 -9.744 -4.793 -3.726 1.00 0.00 O ATOM 0 H ASP A 33 -8.905 -2.239 -1.883 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.541 -4.021 -0.101 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.362 -5.370 -2.340 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.871 -5.279 -1.455 1.00 0.00 H new ATOM 446 N LEU A 34 -5.271 -3.263 -0.484 1.00 0.00 N ATOM 447 CA LEU A 34 -3.847 -3.020 -0.660 1.00 0.00 C ATOM 448 C LEU A 34 -3.201 -4.028 -1.629 1.00 0.00 C ATOM 449 O LEU A 34 -2.339 -3.649 -2.409 1.00 0.00 O ATOM 450 CB LEU A 34 -3.159 -3.093 0.699 1.00 0.00 C ATOM 451 CG LEU A 34 -3.803 -2.279 1.839 1.00 0.00 C ATOM 452 CD1 LEU A 34 -3.215 -2.784 3.146 1.00 0.00 C ATOM 453 CD2 LEU A 34 -3.587 -0.773 1.688 1.00 0.00 C ATOM 0 H LEU A 34 -5.556 -3.379 0.488 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.724 -2.029 -1.097 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.119 -4.138 1.006 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.129 -2.757 0.579 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.883 -2.421 1.814 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.648 -2.229 3.978 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.440 -3.844 3.260 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.134 -2.641 3.138 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.062 -0.252 2.519 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.519 -0.557 1.688 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.026 -0.435 0.749 1.00 0.00 H new ATOM 465 N SER A 35 -3.657 -5.287 -1.614 1.00 0.00 N ATOM 466 CA SER A 35 -3.216 -6.348 -2.536 1.00 0.00 C ATOM 467 C SER A 35 -3.578 -6.109 -4.008 1.00 0.00 C ATOM 468 O SER A 35 -2.860 -6.605 -4.871 1.00 0.00 O ATOM 469 CB SER A 35 -3.821 -7.700 -2.144 1.00 0.00 C ATOM 470 OG SER A 35 -3.338 -8.156 -0.894 1.00 0.00 O ATOM 0 H SER A 35 -4.359 -5.606 -0.946 1.00 0.00 H new ATOM 0 HA SER A 35 -2.130 -6.340 -2.445 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.907 -7.613 -2.103 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.589 -8.437 -2.913 1.00 0.00 H new ATOM 0 HG SER A 35 -3.749 -9.019 -0.680 1.00 0.00 H new ATOM 548 N LYS A 41 1.906 -0.977 -0.097 1.00 0.00 N ATOM 549 CA LYS A 41 1.009 -0.800 1.049 1.00 0.00 C ATOM 550 C LYS A 41 0.582 -2.117 1.694 1.00 0.00 C ATOM 551 O LYS A 41 0.450 -2.177 2.910 1.00 0.00 O ATOM 552 CB LYS A 41 -0.220 -0.004 0.624 1.00 0.00 C ATOM 553 CG LYS A 41 0.122 1.328 -0.058 1.00 0.00 C ATOM 554 CD LYS A 41 -1.106 2.250 -0.082 1.00 0.00 C ATOM 555 CE LYS A 41 -0.647 3.705 -0.231 1.00 0.00 C ATOM 556 NZ LYS A 41 -1.786 4.633 -0.467 1.00 0.00 N ATOM 0 HA LYS A 41 1.571 -0.253 1.806 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.818 -0.609 -0.057 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -0.837 0.193 1.501 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.940 1.816 0.472 1.00 0.00 H new ATOM 0 HG3 LYS A 41 0.466 1.145 -1.076 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.763 1.978 -0.908 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.682 2.131 0.836 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.113 4.010 0.669 1.00 0.00 H new ATOM 0 HE3 LYS A 41 0.057 3.779 -1.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.428 5.605 -0.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.281 4.360 -1.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.446 4.584 0.335 1.00 0.00 H new ATOM 570 N GLY A 42 0.377 -3.167 0.894 1.00 0.00 N ATOM 571 CA GLY A 42 -0.032 -4.497 1.372 1.00 0.00 C ATOM 572 C GLY A 42 0.914 -5.095 2.416 1.00 0.00 C ATOM 573 O GLY A 42 0.456 -5.639 3.415 1.00 0.00 O ATOM 0 H GLY A 42 0.491 -3.120 -0.118 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.032 -4.428 1.799 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.095 -5.175 0.521 1.00 0.00 H new ATOM 577 N LYS A 43 2.226 -4.950 2.205 1.00 0.00 N ATOM 578 CA LYS A 43 3.295 -5.348 3.138 1.00 0.00 C ATOM 579 C LYS A 43 3.604 -4.298 4.226 1.00 0.00 C ATOM 580 O LYS A 43 4.673 -4.343 4.822 1.00 0.00 O ATOM 581 CB LYS A 43 4.565 -5.692 2.348 1.00 0.00 C ATOM 582 CG LYS A 43 4.324 -6.703 1.219 1.00 0.00 C ATOM 583 CD LYS A 43 5.669 -7.255 0.751 1.00 0.00 C ATOM 584 CE LYS A 43 5.498 -7.869 -0.636 1.00 0.00 C ATOM 585 NZ LYS A 43 6.785 -7.866 -1.348 1.00 0.00 N ATOM 0 H LYS A 43 2.591 -4.536 1.347 1.00 0.00 H new ATOM 0 HA LYS A 43 2.930 -6.225 3.673 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.980 -4.777 1.924 1.00 0.00 H new ATOM 0 HB3 LYS A 43 5.312 -6.094 3.032 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.686 -7.514 1.570 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.804 -6.224 0.389 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.413 -6.459 0.721 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.033 -8.005 1.453 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.124 -8.889 -0.548 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.757 -7.306 -1.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 6.794 -8.631 -2.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.914 -6.952 -1.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 7.558 -8.012 -0.668 1.00 0.00 H new ATOM 599 N GLY A 44 2.710 -3.331 4.449 1.00 0.00 N ATOM 600 CA GLY A 44 2.859 -2.277 5.466 1.00 0.00 C ATOM 601 C GLY A 44 3.966 -1.252 5.165 1.00 0.00 C ATOM 602 O GLY A 44 4.705 -0.827 6.059 1.00 0.00 O ATOM 0 H GLY A 44 1.842 -3.254 3.918 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.910 -1.750 5.566 1.00 0.00 H new ATOM 0 HA3 GLY A 44 3.067 -2.745 6.428 1.00 0.00 H new ATOM 606 N GLY A 45 4.051 -0.832 3.902 1.00 0.00 N ATOM 607 CA GLY A 45 5.013 0.136 3.381 1.00 0.00 C ATOM 608 C GLY A 45 4.370 1.346 2.704 1.00 0.00 C ATOM 609 O GLY A 45 3.151 1.446 2.533 1.00 0.00 O ATOM 0 H GLY A 45 3.418 -1.176 3.180 1.00 0.00 H new ATOM 0 HA2 GLY A 45 5.644 0.483 4.199 1.00 0.00 H new ATOM 0 HA3 GLY A 45 5.665 -0.364 2.665 1.00 0.00 H new ATOM 613 N GLU A 46 5.214 2.295 2.310 1.00 0.00 N ATOM 614 CA GLU A 46 4.822 3.573 1.722 1.00 0.00 C ATOM 615 C GLU A 46 5.904 4.093 0.757 1.00 0.00 C ATOM 616 O GLU A 46 7.109 3.895 0.938 1.00 0.00 O ATOM 617 CB GLU A 46 4.540 4.564 2.866 1.00 0.00 C ATOM 618 CG GLU A 46 4.142 5.978 2.408 1.00 0.00 C ATOM 619 CD GLU A 46 4.122 6.970 3.579 1.00 0.00 C ATOM 620 OE1 GLU A 46 3.705 6.561 4.684 1.00 0.00 O ATOM 621 OE2 GLU A 46 4.564 8.120 3.370 1.00 0.00 O ATOM 0 H GLU A 46 6.225 2.192 2.394 1.00 0.00 H new ATOM 0 HA GLU A 46 3.918 3.451 1.126 1.00 0.00 H new ATOM 0 HB2 GLU A 46 3.742 4.161 3.489 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.429 4.637 3.493 1.00 0.00 H new ATOM 0 HG2 GLU A 46 4.843 6.325 1.649 1.00 0.00 H new ATOM 0 HG3 GLU A 46 3.157 5.946 1.942 1.00 0.00 H new ATOM 628 N CYS A 47 5.473 4.822 -0.271 1.00 0.00 N ATOM 629 CA CYS A 47 6.357 5.499 -1.208 1.00 0.00 C ATOM 630 C CYS A 47 7.150 6.615 -0.524 1.00 0.00 C ATOM 631 O CYS A 47 6.571 7.533 0.046 1.00 0.00 O ATOM 632 CB CYS A 47 5.534 6.081 -2.354 1.00 0.00 C ATOM 633 SG CYS A 47 6.385 5.998 -3.937 1.00 0.00 S ATOM 0 H CYS A 47 4.483 4.959 -0.476 1.00 0.00 H new ATOM 0 HA CYS A 47 7.069 4.768 -1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.589 5.543 -2.426 1.00 0.00 H new ATOM 0 HB3 CYS A 47 5.293 7.120 -2.131 1.00 0.00 H new ATOM 638 N ASN A 48 8.472 6.544 -0.600 1.00 0.00 N ATOM 639 CA ASN A 48 9.388 7.504 -0.001 1.00 0.00 C ATOM 640 C ASN A 48 10.395 8.038 -1.040 1.00 0.00 C ATOM 641 O ASN A 48 10.808 7.313 -1.952 1.00 0.00 O ATOM 642 CB ASN A 48 10.072 6.857 1.219 1.00 0.00 C ATOM 643 CG ASN A 48 9.187 6.921 2.454 1.00 0.00 C ATOM 644 OD1 ASN A 48 9.435 7.702 3.358 1.00 0.00 O ATOM 645 ND2 ASN A 48 8.138 6.140 2.539 1.00 0.00 N ATOM 0 H ASN A 48 8.951 5.793 -1.096 1.00 0.00 H new ATOM 0 HA ASN A 48 8.833 8.375 0.348 1.00 0.00 H new ATOM 0 HB2 ASN A 48 10.310 5.817 0.995 1.00 0.00 H new ATOM 0 HB3 ASN A 48 11.016 7.364 1.420 1.00 0.00 H new ATOM 0 HD21 ASN A 48 7.533 6.187 3.359 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.927 5.486 1.786 1.00 0.00 H new ATOM 652 N PRO A 49 10.840 9.301 -0.899 1.00 0.00 N ATOM 653 CA PRO A 49 11.807 9.897 -1.814 1.00 0.00 C ATOM 654 C PRO A 49 13.177 9.234 -1.676 1.00 0.00 C ATOM 655 O PRO A 49 13.542 8.733 -0.616 1.00 0.00 O ATOM 656 CB PRO A 49 11.863 11.382 -1.439 1.00 0.00 C ATOM 657 CG PRO A 49 11.429 11.415 0.026 1.00 0.00 C ATOM 658 CD PRO A 49 10.458 10.240 0.145 1.00 0.00 C ATOM 0 HA PRO A 49 11.515 9.760 -2.855 1.00 0.00 H new ATOM 0 HB2 PRO A 49 12.867 11.787 -1.566 1.00 0.00 H new ATOM 0 HB3 PRO A 49 11.197 11.976 -2.065 1.00 0.00 H new ATOM 0 HG2 PRO A 49 12.280 11.301 0.698 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.947 12.359 0.279 1.00 0.00 H new ATOM 0 HD2 PRO A 49 10.523 9.777 1.130 1.00 0.00 H new ATOM 0 HD3 PRO A 49 9.427 10.570 0.016 1.00 0.00 H new ATOM 666 N LEU A 50 14.004 9.324 -2.719 1.00 0.00 N ATOM 667 CA LEU A 50 15.369 8.777 -2.686 1.00 0.00 C ATOM 668 C LEU A 50 16.289 9.413 -1.629 1.00 0.00 C ATOM 669 O LEU A 50 17.265 8.779 -1.241 1.00 0.00 O ATOM 670 CB LEU A 50 16.038 8.912 -4.062 1.00 0.00 C ATOM 671 CG LEU A 50 15.203 8.466 -5.276 1.00 0.00 C ATOM 672 CD1 LEU A 50 16.050 8.560 -6.548 1.00 0.00 C ATOM 673 CD2 LEU A 50 14.706 7.035 -5.105 1.00 0.00 C ATOM 0 H LEU A 50 13.755 9.771 -3.601 1.00 0.00 H new ATOM 0 HA LEU A 50 15.243 7.730 -2.409 1.00 0.00 H new ATOM 0 HB2 LEU A 50 16.318 9.956 -4.205 1.00 0.00 H new ATOM 0 HB3 LEU A 50 16.961 8.333 -4.051 1.00 0.00 H new ATOM 0 HG LEU A 50 14.339 9.126 -5.355 1.00 0.00 H new ATOM 0 HD11 LEU A 50 15.456 8.244 -7.405 1.00 0.00 H new ATOM 0 HD12 LEU A 50 16.376 9.590 -6.693 1.00 0.00 H new ATOM 0 HD13 LEU A 50 16.922 7.913 -6.453 1.00 0.00 H new ATOM 0 HD21 LEU A 50 14.119 6.747 -5.977 1.00 0.00 H new ATOM 0 HD22 LEU A 50 15.559 6.363 -5.003 1.00 0.00 H new ATOM 0 HD23 LEU A 50 14.084 6.970 -4.212 1.00 0.00 H new ATOM 685 N ASP A 51 15.956 10.629 -1.188 1.00 0.00 N ATOM 686 CA ASP A 51 16.595 11.388 -0.104 1.00 0.00 C ATOM 687 C ASP A 51 16.225 10.861 1.303 1.00 0.00 C ATOM 688 O ASP A 51 16.837 11.196 2.316 1.00 0.00 O ATOM 689 CB ASP A 51 16.141 12.847 -0.260 1.00 0.00 C ATOM 690 CG ASP A 51 16.932 13.778 0.656 1.00 0.00 C ATOM 691 OD1 ASP A 51 18.170 13.794 0.492 1.00 0.00 O ATOM 692 OD2 ASP A 51 16.276 14.458 1.478 1.00 0.00 O ATOM 0 H ASP A 51 15.182 11.146 -1.605 1.00 0.00 H new ATOM 0 HA ASP A 51 17.677 11.284 -0.182 1.00 0.00 H new ATOM 0 HB2 ASP A 51 16.268 13.160 -1.296 1.00 0.00 H new ATOM 0 HB3 ASP A 51 15.078 12.925 -0.031 1.00 0.00 H new ATOM 697 N ARG A 52 15.203 10.000 1.398 1.00 0.00 N ATOM 698 CA ARG A 52 14.823 9.328 2.641 1.00 0.00 C ATOM 699 C ARG A 52 15.597 8.018 2.793 1.00 0.00 C ATOM 700 O ARG A 52 15.549 7.147 1.931 1.00 0.00 O ATOM 701 CB ARG A 52 13.305 9.093 2.668 1.00 0.00 C ATOM 702 CG ARG A 52 12.824 8.465 3.985 1.00 0.00 C ATOM 703 CD ARG A 52 13.069 9.330 5.233 1.00 0.00 C ATOM 704 NE ARG A 52 12.052 10.392 5.366 1.00 0.00 N ATOM 705 CZ ARG A 52 12.045 11.612 4.857 1.00 0.00 C ATOM 706 NH1 ARG A 52 13.015 12.087 4.123 1.00 0.00 N ATOM 707 NH2 ARG A 52 11.035 12.402 5.085 1.00 0.00 N ATOM 0 H ARG A 52 14.613 9.750 0.604 1.00 0.00 H new ATOM 0 HA ARG A 52 15.080 9.964 3.488 1.00 0.00 H new ATOM 0 HB2 ARG A 52 12.792 10.042 2.515 1.00 0.00 H new ATOM 0 HB3 ARG A 52 13.028 8.443 1.838 1.00 0.00 H new ATOM 0 HG2 ARG A 52 11.757 8.259 3.906 1.00 0.00 H new ATOM 0 HG3 ARG A 52 13.325 7.506 4.119 1.00 0.00 H new ATOM 0 HD2 ARG A 52 13.056 8.699 6.122 1.00 0.00 H new ATOM 0 HD3 ARG A 52 14.060 9.780 5.176 1.00 0.00 H new ATOM 0 HE ARG A 52 11.238 10.150 5.932 1.00 0.00 H new ATOM 0 HH11 ARG A 52 13.829 11.508 3.918 1.00 0.00 H new ATOM 0 HH12 ARG A 52 12.958 13.037 3.755 1.00 0.00 H new ATOM 0 HH21 ARG A 52 10.253 12.079 5.655 1.00 0.00 H new ATOM 0 HH22 ARG A 52 11.026 13.344 4.694 1.00 0.00 H new ATOM 721 N GLN A 53 16.254 7.869 3.941 1.00 0.00 N ATOM 722 CA GLN A 53 16.893 6.622 4.356 1.00 0.00 C ATOM 723 C GLN A 53 15.841 5.644 4.889 1.00 0.00 C ATOM 724 O GLN A 53 15.168 5.949 5.872 1.00 0.00 O ATOM 725 CB GLN A 53 17.936 6.915 5.441 1.00 0.00 C ATOM 726 CG GLN A 53 19.069 7.797 4.900 1.00 0.00 C ATOM 727 CD GLN A 53 20.144 8.006 5.957 1.00 0.00 C ATOM 728 OE1 GLN A 53 20.934 7.132 6.260 1.00 0.00 O ATOM 729 NE2 GLN A 53 20.215 9.160 6.581 1.00 0.00 N ATOM 0 H GLN A 53 16.359 8.623 4.620 1.00 0.00 H new ATOM 0 HA GLN A 53 17.387 6.170 3.496 1.00 0.00 H new ATOM 0 HB2 GLN A 53 17.457 7.411 6.285 1.00 0.00 H new ATOM 0 HB3 GLN A 53 18.348 5.978 5.815 1.00 0.00 H new ATOM 0 HG2 GLN A 53 19.507 7.333 4.016 1.00 0.00 H new ATOM 0 HG3 GLN A 53 18.668 8.761 4.588 1.00 0.00 H new ATOM 0 HE21 GLN A 53 19.564 9.909 6.345 1.00 0.00 H new ATOM 0 HE22 GLN A 53 20.922 9.307 7.302 1.00 0.00 H new ATOM 738 N CYS A 54 15.682 4.494 4.234 1.00 0.00 N ATOM 739 CA CYS A 54 14.865 3.370 4.686 1.00 0.00 C ATOM 740 C CYS A 54 15.258 2.102 3.908 1.00 0.00 C ATOM 741 O CYS A 54 16.096 2.164 3.015 1.00 0.00 O ATOM 742 CB CYS A 54 13.391 3.721 4.469 1.00 0.00 C ATOM 743 SG CYS A 54 12.192 2.578 5.198 1.00 0.00 S ATOM 0 H CYS A 54 16.137 4.314 3.339 1.00 0.00 H new ATOM 0 HA CYS A 54 15.029 3.177 5.746 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.210 4.716 4.877 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.205 3.777 3.397 1.00 0.00 H new ATOM 748 N LYS A 55 14.649 0.962 4.244 1.00 0.00 N ATOM 749 CA LYS A 55 14.773 -0.307 3.533 1.00 0.00 C ATOM 750 C LYS A 55 13.679 -0.426 2.475 1.00 0.00 C ATOM 751 O LYS A 55 12.524 -0.694 2.806 1.00 0.00 O ATOM 752 CB LYS A 55 14.673 -1.459 4.540 1.00 0.00 C ATOM 753 CG LYS A 55 14.981 -2.801 3.857 1.00 0.00 C ATOM 754 CD LYS A 55 14.320 -3.963 4.609 1.00 0.00 C ATOM 755 CE LYS A 55 14.187 -5.183 3.692 1.00 0.00 C ATOM 756 NZ LYS A 55 15.493 -5.846 3.455 1.00 0.00 N ATOM 0 H LYS A 55 14.031 0.898 5.053 1.00 0.00 H new ATOM 0 HA LYS A 55 15.739 -0.352 3.031 1.00 0.00 H new ATOM 0 HB2 LYS A 55 15.371 -1.294 5.361 1.00 0.00 H new ATOM 0 HB3 LYS A 55 13.673 -1.486 4.972 1.00 0.00 H new ATOM 0 HG2 LYS A 55 14.625 -2.780 2.827 1.00 0.00 H new ATOM 0 HG3 LYS A 55 16.059 -2.955 3.818 1.00 0.00 H new ATOM 0 HD2 LYS A 55 14.913 -4.222 5.486 1.00 0.00 H new ATOM 0 HD3 LYS A 55 13.336 -3.660 4.968 1.00 0.00 H new ATOM 0 HE2 LYS A 55 13.494 -5.897 4.137 1.00 0.00 H new ATOM 0 HE3 LYS A 55 13.759 -4.875 2.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 15.358 -6.666 2.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 16.148 -5.173 3.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 15.891 -6.164 4.362 1.00 0.00 H new ATOM 770 N GLU A 56 14.057 -0.288 1.217 1.00 0.00 N ATOM 771 CA GLU A 56 13.179 -0.524 0.077 1.00 0.00 C ATOM 772 C GLU A 56 13.451 -1.888 -0.557 1.00 0.00 C ATOM 773 O GLU A 56 14.587 -2.347 -0.654 1.00 0.00 O ATOM 774 CB GLU A 56 13.283 0.635 -0.931 1.00 0.00 C ATOM 775 CG GLU A 56 14.535 0.587 -1.823 1.00 0.00 C ATOM 776 CD GLU A 56 15.851 0.694 -1.038 1.00 0.00 C ATOM 777 OE1 GLU A 56 15.869 1.468 -0.057 1.00 0.00 O ATOM 778 OE2 GLU A 56 16.839 0.054 -1.444 1.00 0.00 O ATOM 0 H GLU A 56 15.000 -0.004 0.950 1.00 0.00 H new ATOM 0 HA GLU A 56 12.147 -0.551 0.427 1.00 0.00 H new ATOM 0 HB2 GLU A 56 12.398 0.629 -1.567 1.00 0.00 H new ATOM 0 HB3 GLU A 56 13.276 1.578 -0.385 1.00 0.00 H new ATOM 0 HG2 GLU A 56 14.533 -0.345 -2.388 1.00 0.00 H new ATOM 0 HG3 GLU A 56 14.486 1.400 -2.548 1.00 0.00 H new ATOM 785 N LEU A 57 12.397 -2.568 -0.995 1.00 0.00 N ATOM 786 CA LEU A 57 12.553 -3.778 -1.802 1.00 0.00 C ATOM 787 C LEU A 57 12.592 -3.399 -3.298 1.00 0.00 C ATOM 788 O LEU A 57 11.731 -2.659 -3.765 1.00 0.00 O ATOM 789 CB LEU A 57 11.441 -4.765 -1.380 1.00 0.00 C ATOM 790 CG LEU A 57 11.179 -5.941 -2.331 1.00 0.00 C ATOM 791 CD1 LEU A 57 12.420 -6.791 -2.589 1.00 0.00 C ATOM 792 CD2 LEU A 57 10.083 -6.893 -1.835 1.00 0.00 C ATOM 0 H LEU A 57 11.429 -2.306 -0.807 1.00 0.00 H new ATOM 0 HA LEU A 57 13.499 -4.291 -1.631 1.00 0.00 H new ATOM 0 HB2 LEU A 57 11.695 -5.168 -0.400 1.00 0.00 H new ATOM 0 HB3 LEU A 57 10.513 -4.205 -1.264 1.00 0.00 H new ATOM 0 HG LEU A 57 10.859 -5.452 -3.251 1.00 0.00 H new ATOM 0 HD11 LEU A 57 12.168 -7.605 -3.269 1.00 0.00 H new ATOM 0 HD12 LEU A 57 13.198 -6.172 -3.036 1.00 0.00 H new ATOM 0 HD13 LEU A 57 12.781 -7.203 -1.647 1.00 0.00 H new ATOM 0 HD21 LEU A 57 9.950 -7.701 -2.555 1.00 0.00 H new ATOM 0 HD22 LEU A 57 10.373 -7.310 -0.871 1.00 0.00 H new ATOM 0 HD23 LEU A 57 9.147 -6.345 -1.727 1.00 0.00 H new ATOM 804 N GLN A 58 13.524 -3.964 -4.074 1.00 0.00 N ATOM 805 CA GLN A 58 13.593 -3.841 -5.539 1.00 0.00 C ATOM 806 C GLN A 58 12.241 -4.126 -6.215 1.00 0.00 C ATOM 807 O GLN A 58 11.780 -3.351 -7.050 1.00 0.00 O ATOM 808 CB GLN A 58 14.728 -4.723 -6.117 1.00 0.00 C ATOM 809 CG GLN A 58 14.674 -6.250 -5.860 1.00 0.00 C ATOM 810 CD GLN A 58 15.121 -6.701 -4.468 1.00 0.00 C ATOM 811 OE1 GLN A 58 15.579 -5.945 -3.633 1.00 0.00 O ATOM 812 NE2 GLN A 58 14.917 -7.950 -4.109 1.00 0.00 N ATOM 0 H GLN A 58 14.275 -4.538 -3.690 1.00 0.00 H new ATOM 0 HA GLN A 58 13.833 -2.802 -5.766 1.00 0.00 H new ATOM 0 HB2 GLN A 58 14.753 -4.568 -7.196 1.00 0.00 H new ATOM 0 HB3 GLN A 58 15.673 -4.352 -5.720 1.00 0.00 H new ATOM 0 HG2 GLN A 58 13.652 -6.592 -6.023 1.00 0.00 H new ATOM 0 HG3 GLN A 58 15.299 -6.748 -6.602 1.00 0.00 H new ATOM 0 HE21 GLN A 58 14.534 -8.617 -4.779 1.00 0.00 H new ATOM 0 HE22 GLN A 58 15.142 -8.251 -3.161 1.00 0.00 H new ATOM 821 N ALA A 59 11.565 -5.197 -5.780 1.00 0.00 N ATOM 822 CA ALA A 59 10.260 -5.620 -6.286 1.00 0.00 C ATOM 823 C ALA A 59 9.128 -4.639 -5.912 1.00 0.00 C ATOM 824 O ALA A 59 8.108 -4.605 -6.586 1.00 0.00 O ATOM 825 CB ALA A 59 9.951 -7.042 -5.772 1.00 0.00 C ATOM 0 H ALA A 59 11.924 -5.808 -5.046 1.00 0.00 H new ATOM 0 HA ALA A 59 10.308 -5.624 -7.375 1.00 0.00 H new ATOM 0 HB1 ALA A 59 8.979 -7.361 -6.147 1.00 0.00 H new ATOM 0 HB2 ALA A 59 10.719 -7.731 -6.123 1.00 0.00 H new ATOM 0 HB3 ALA A 59 9.937 -7.040 -4.682 1.00 0.00 H new ATOM 831 N GLU A 60 9.307 -3.854 -4.843 1.00 0.00 N ATOM 832 CA GLU A 60 8.353 -2.835 -4.376 1.00 0.00 C ATOM 833 C GLU A 60 8.604 -1.453 -4.994 1.00 0.00 C ATOM 834 O GLU A 60 7.667 -0.734 -5.336 1.00 0.00 O ATOM 835 CB GLU A 60 8.446 -2.674 -2.850 1.00 0.00 C ATOM 836 CG GLU A 60 7.832 -3.781 -1.990 1.00 0.00 C ATOM 837 CD GLU A 60 6.438 -4.243 -2.409 1.00 0.00 C ATOM 838 OE1 GLU A 60 5.660 -3.465 -2.990 1.00 0.00 O ATOM 839 OE2 GLU A 60 6.179 -5.445 -2.180 1.00 0.00 O ATOM 0 H GLU A 60 10.143 -3.910 -4.261 1.00 0.00 H new ATOM 0 HA GLU A 60 7.369 -3.188 -4.684 1.00 0.00 H new ATOM 0 HB2 GLU A 60 9.499 -2.584 -2.584 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.968 -1.732 -2.580 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.501 -4.642 -2.005 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.785 -3.432 -0.959 1.00 0.00 H new ATOM 846 N SER A 61 9.871 -1.056 -5.158 1.00 0.00 N ATOM 847 CA SER A 61 10.235 0.178 -5.867 1.00 0.00 C ATOM 848 C SER A 61 9.633 0.247 -7.281 1.00 0.00 C ATOM 849 O SER A 61 9.294 1.332 -7.751 1.00 0.00 O ATOM 850 CB SER A 61 11.757 0.355 -5.896 1.00 0.00 C ATOM 851 OG SER A 61 12.400 -0.547 -6.781 1.00 0.00 O ATOM 0 H SER A 61 10.672 -1.579 -4.804 1.00 0.00 H new ATOM 0 HA SER A 61 9.802 1.009 -5.310 1.00 0.00 H new ATOM 0 HB2 SER A 61 11.993 1.377 -6.192 1.00 0.00 H new ATOM 0 HB3 SER A 61 12.153 0.214 -4.890 1.00 0.00 H new ATOM 0 HG SER A 61 11.997 -1.436 -6.692 1.00 0.00 H new ATOM 857 N ALA A 62 9.404 -0.915 -7.906 1.00 0.00 N ATOM 858 CA ALA A 62 8.748 -1.065 -9.202 1.00 0.00 C ATOM 859 C ALA A 62 7.341 -0.442 -9.244 1.00 0.00 C ATOM 860 O ALA A 62 6.963 0.133 -10.263 1.00 0.00 O ATOM 861 CB ALA A 62 8.707 -2.563 -9.561 1.00 0.00 C ATOM 0 H ALA A 62 9.684 -1.809 -7.503 1.00 0.00 H new ATOM 0 HA ALA A 62 9.329 -0.516 -9.943 1.00 0.00 H new ATOM 0 HB1 ALA A 62 8.220 -2.692 -10.527 1.00 0.00 H new ATOM 0 HB2 ALA A 62 9.724 -2.953 -9.612 1.00 0.00 H new ATOM 0 HB3 ALA A 62 8.149 -3.105 -8.798 1.00 0.00 H new ATOM 867 N SER A 63 6.593 -0.533 -8.138 1.00 0.00 N ATOM 868 CA SER A 63 5.249 0.034 -7.993 1.00 0.00 C ATOM 869 C SER A 63 5.242 1.556 -7.921 1.00 0.00 C ATOM 870 O SER A 63 4.450 2.202 -8.601 1.00 0.00 O ATOM 871 CB SER A 63 4.604 -0.516 -6.727 1.00 0.00 C ATOM 872 OG SER A 63 4.292 -1.873 -6.951 1.00 0.00 O ATOM 0 H SER A 63 6.915 -1.015 -7.299 1.00 0.00 H new ATOM 0 HA SER A 63 4.690 -0.253 -8.884 1.00 0.00 H new ATOM 0 HB2 SER A 63 5.282 -0.416 -5.879 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.703 0.047 -6.483 1.00 0.00 H new ATOM 0 HG SER A 63 3.876 -2.250 -6.148 1.00 0.00 H new ATOM 878 N CYS A 64 6.100 2.134 -7.076 1.00 0.00 N ATOM 879 CA CYS A 64 6.270 3.585 -7.022 1.00 0.00 C ATOM 880 C CYS A 64 6.792 4.163 -8.346 1.00 0.00 C ATOM 881 O CYS A 64 6.369 5.245 -8.748 1.00 0.00 O ATOM 882 CB CYS A 64 7.248 3.935 -5.903 1.00 0.00 C ATOM 883 SG CYS A 64 6.567 3.988 -4.237 1.00 0.00 S ATOM 0 H CYS A 64 6.687 1.618 -6.421 1.00 0.00 H new ATOM 0 HA CYS A 64 5.290 4.024 -6.834 1.00 0.00 H new ATOM 0 HB2 CYS A 64 8.060 3.208 -5.918 1.00 0.00 H new ATOM 0 HB3 CYS A 64 7.687 4.908 -6.124 1.00 0.00 H new ATOM 888 N GLY A 65 7.731 3.475 -9.000 1.00 0.00 N ATOM 889 CA GLY A 65 8.323 3.899 -10.265 1.00 0.00 C ATOM 890 C GLY A 65 9.715 4.513 -10.094 1.00 0.00 C ATOM 891 O GLY A 65 10.295 4.553 -9.006 1.00 0.00 O ATOM 0 H GLY A 65 8.106 2.591 -8.656 1.00 0.00 H new ATOM 0 HA2 GLY A 65 8.389 3.042 -10.935 1.00 0.00 H new ATOM 0 HA3 GLY A 65 7.666 4.627 -10.742 1.00 0.00 H new ATOM 895 N LYS A 66 10.293 4.996 -11.202 1.00 0.00 N ATOM 896 CA LYS A 66 11.627 5.615 -11.191 1.00 0.00 C ATOM 897 C LYS A 66 11.647 6.898 -10.348 1.00 0.00 C ATOM 898 O LYS A 66 10.721 7.699 -10.390 1.00 0.00 O ATOM 899 CB LYS A 66 12.131 5.863 -12.622 1.00 0.00 C ATOM 900 CG LYS A 66 11.229 6.801 -13.445 1.00 0.00 C ATOM 901 CD LYS A 66 11.957 7.413 -14.647 1.00 0.00 C ATOM 902 CE LYS A 66 12.795 8.618 -14.192 1.00 0.00 C ATOM 903 NZ LYS A 66 13.202 9.467 -15.341 1.00 0.00 N ATOM 0 H LYS A 66 9.855 4.970 -12.123 1.00 0.00 H new ATOM 0 HA LYS A 66 12.315 4.915 -10.718 1.00 0.00 H new ATOM 0 HB2 LYS A 66 13.134 6.287 -12.575 1.00 0.00 H new ATOM 0 HB3 LYS A 66 12.213 4.907 -13.139 1.00 0.00 H new ATOM 0 HG2 LYS A 66 10.358 6.247 -13.796 1.00 0.00 H new ATOM 0 HG3 LYS A 66 10.860 7.601 -12.803 1.00 0.00 H new ATOM 0 HD2 LYS A 66 12.600 6.666 -15.112 1.00 0.00 H new ATOM 0 HD3 LYS A 66 11.234 7.725 -15.401 1.00 0.00 H new ATOM 0 HE2 LYS A 66 12.220 9.215 -13.484 1.00 0.00 H new ATOM 0 HE3 LYS A 66 13.683 8.267 -13.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 13.766 10.270 -14.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 13.771 8.904 -16.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 12.354 9.822 -15.828 1.00 0.00 H new ATOM 917 N GLY A 67 12.752 7.137 -9.640 1.00 0.00 N ATOM 918 CA GLY A 67 12.903 8.333 -8.797 1.00 0.00 C ATOM 919 C GLY A 67 12.192 8.246 -7.442 1.00 0.00 C ATOM 920 O GLY A 67 12.105 9.254 -6.747 1.00 0.00 O ATOM 0 H GLY A 67 13.562 6.517 -9.631 1.00 0.00 H new ATOM 0 HA2 GLY A 67 13.965 8.510 -8.626 1.00 0.00 H new ATOM 0 HA3 GLY A 67 12.519 9.196 -9.340 1.00 0.00 H new ATOM 924 N GLN A 68 11.704 7.065 -7.058 1.00 0.00 N ATOM 925 CA GLN A 68 11.038 6.792 -5.786 1.00 0.00 C ATOM 926 C GLN A 68 11.522 5.460 -5.195 1.00 0.00 C ATOM 927 O GLN A 68 12.087 4.618 -5.893 1.00 0.00 O ATOM 928 CB GLN A 68 9.520 6.769 -6.024 1.00 0.00 C ATOM 929 CG GLN A 68 8.901 8.151 -6.303 1.00 0.00 C ATOM 930 CD GLN A 68 9.123 9.158 -5.175 1.00 0.00 C ATOM 931 OE1 GLN A 68 9.205 8.825 -4.007 1.00 0.00 O ATOM 932 NE2 GLN A 68 9.243 10.431 -5.471 1.00 0.00 N ATOM 0 H GLN A 68 11.766 6.238 -7.652 1.00 0.00 H new ATOM 0 HA GLN A 68 11.282 7.574 -5.067 1.00 0.00 H new ATOM 0 HB2 GLN A 68 9.306 6.111 -6.867 1.00 0.00 H new ATOM 0 HB3 GLN A 68 9.034 6.336 -5.150 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.325 8.551 -7.224 1.00 0.00 H new ATOM 0 HG3 GLN A 68 7.830 8.034 -6.469 1.00 0.00 H new ATOM 0 HE21 GLN A 68 9.178 10.737 -6.442 1.00 0.00 H new ATOM 0 HE22 GLN A 68 9.401 11.114 -4.730 1.00 0.00 H new ATOM 941 N LYS A 69 11.314 5.284 -3.888 1.00 0.00 N ATOM 942 CA LYS A 69 11.685 4.104 -3.101 1.00 0.00 C ATOM 943 C LYS A 69 10.563 3.731 -2.132 1.00 0.00 C ATOM 944 O LYS A 69 10.217 4.499 -1.246 1.00 0.00 O ATOM 945 CB LYS A 69 12.989 4.380 -2.338 1.00 0.00 C ATOM 946 CG LYS A 69 14.223 4.038 -3.186 1.00 0.00 C ATOM 947 CD LYS A 69 15.456 3.851 -2.289 1.00 0.00 C ATOM 948 CE LYS A 69 16.142 5.109 -1.765 1.00 0.00 C ATOM 949 NZ LYS A 69 17.110 5.646 -2.746 1.00 0.00 N ATOM 0 H LYS A 69 10.858 5.998 -3.320 1.00 0.00 H new ATOM 0 HA LYS A 69 11.842 3.262 -3.776 1.00 0.00 H new ATOM 0 HB2 LYS A 69 13.026 5.430 -2.047 1.00 0.00 H new ATOM 0 HB3 LYS A 69 13.005 3.794 -1.419 1.00 0.00 H new ATOM 0 HG2 LYS A 69 14.039 3.127 -3.756 1.00 0.00 H new ATOM 0 HG3 LYS A 69 14.408 4.834 -3.907 1.00 0.00 H new ATOM 0 HD2 LYS A 69 15.160 3.247 -1.431 1.00 0.00 H new ATOM 0 HD3 LYS A 69 16.193 3.273 -2.846 1.00 0.00 H new ATOM 0 HE2 LYS A 69 15.392 5.867 -1.540 1.00 0.00 H new ATOM 0 HE3 LYS A 69 16.656 4.882 -0.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 17.088 6.685 -2.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 18.066 5.314 -2.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 16.857 5.317 -3.699 1.00 0.00 H new ATOM 963 N CYS A 70 9.988 2.547 -2.295 1.00 0.00 N ATOM 964 CA CYS A 70 8.978 2.026 -1.371 1.00 0.00 C ATOM 965 C CYS A 70 9.627 1.554 -0.052 1.00 0.00 C ATOM 966 O CYS A 70 10.175 0.454 -0.003 1.00 0.00 O ATOM 967 CB CYS A 70 8.227 0.877 -2.037 1.00 0.00 C ATOM 968 SG CYS A 70 7.002 0.144 -0.912 1.00 0.00 S ATOM 0 H CYS A 70 10.205 1.918 -3.068 1.00 0.00 H new ATOM 0 HA CYS A 70 8.277 2.824 -1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 70 7.727 1.239 -2.935 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.936 0.112 -2.353 1.00 0.00 H new ATOM 0 HG CYS A 70 6.242 -0.678 -1.573 1.00 0.00 H new ATOM 973 N CYS A 71 9.607 2.395 0.981 1.00 0.00 N ATOM 974 CA CYS A 71 10.052 2.085 2.342 1.00 0.00 C ATOM 975 C CYS A 71 8.998 1.246 3.084 1.00 0.00 C ATOM 976 O CYS A 71 7.829 1.225 2.698 1.00 0.00 O ATOM 977 CB CYS A 71 10.295 3.442 3.022 1.00 0.00 C ATOM 978 SG CYS A 71 10.459 3.541 4.822 1.00 0.00 S ATOM 0 H CYS A 71 9.266 3.352 0.890 1.00 0.00 H new ATOM 0 HA CYS A 71 10.962 1.484 2.347 1.00 0.00 H new ATOM 0 HB2 CYS A 71 11.204 3.862 2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 71 9.474 4.099 2.736 1.00 0.00 H new ATOM 983 N VAL A 72 9.404 0.580 4.167 1.00 0.00 N ATOM 984 CA VAL A 72 8.540 -0.249 5.022 1.00 0.00 C ATOM 985 C VAL A 72 8.617 0.244 6.466 1.00 0.00 C ATOM 986 O VAL A 72 9.709 0.493 6.978 1.00 0.00 O ATOM 987 CB VAL A 72 8.924 -1.739 4.929 1.00 0.00 C ATOM 988 CG1 VAL A 72 7.989 -2.638 5.757 1.00 0.00 C ATOM 989 CG2 VAL A 72 8.909 -2.247 3.480 1.00 0.00 C ATOM 0 H VAL A 72 10.373 0.601 4.486 1.00 0.00 H new ATOM 0 HA VAL A 72 7.513 -0.156 4.670 1.00 0.00 H new ATOM 0 HB VAL A 72 9.935 -1.799 5.332 1.00 0.00 H new ATOM 0 HG11 VAL A 72 8.302 -3.677 5.658 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.035 -2.343 6.805 1.00 0.00 H new ATOM 0 HG13 VAL A 72 6.967 -2.531 5.395 1.00 0.00 H new ATOM 0 HG21 VAL A 72 9.186 -3.301 3.461 1.00 0.00 H new ATOM 0 HG22 VAL A 72 7.909 -2.127 3.063 1.00 0.00 H new ATOM 0 HG23 VAL A 72 9.622 -1.674 2.886 1.00 0.00 H new ATOM 999 N TRP A 73 7.456 0.361 7.113 1.00 0.00 N ATOM 1000 CA TRP A 73 7.327 0.784 8.508 1.00 0.00 C ATOM 1001 C TRP A 73 6.937 -0.370 9.422 1.00 0.00 C ATOM 1002 O TRP A 73 7.678 -0.732 10.336 1.00 0.00 O ATOM 1003 CB TRP A 73 6.322 1.941 8.606 1.00 0.00 C ATOM 1004 CG TRP A 73 6.725 3.182 7.876 1.00 0.00 C ATOM 1005 CD1 TRP A 73 5.966 3.858 6.983 1.00 0.00 C ATOM 1006 CD2 TRP A 73 7.988 3.908 7.962 1.00 0.00 C ATOM 1007 NE1 TRP A 73 6.666 4.957 6.522 1.00 0.00 N ATOM 1008 CE2 TRP A 73 7.929 5.027 7.082 1.00 0.00 C ATOM 1009 CE3 TRP A 73 9.178 3.726 8.702 1.00 0.00 C ATOM 1010 CZ2 TRP A 73 9.007 5.918 6.938 1.00 0.00 C ATOM 1011 CZ3 TRP A 73 10.269 4.602 8.556 1.00 0.00 C ATOM 1012 CH2 TRP A 73 10.186 5.697 7.676 1.00 0.00 C ATOM 0 H TRP A 73 6.559 0.160 6.671 1.00 0.00 H new ATOM 0 HA TRP A 73 8.302 1.132 8.851 1.00 0.00 H new ATOM 0 HB2 TRP A 73 5.361 1.603 8.218 1.00 0.00 H new ATOM 0 HB3 TRP A 73 6.173 2.187 9.657 1.00 0.00 H new ATOM 0 HD1 TRP A 73 4.968 3.582 6.678 1.00 0.00 H new ATOM 0 HE1 TRP A 73 6.297 5.632 5.852 1.00 0.00 H new ATOM 0 HE3 TRP A 73 9.251 2.899 9.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 8.932 6.762 6.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 11.174 4.434 9.121 1.00 0.00 H new ATOM 0 HH2 TRP A 73 11.026 6.367 7.567 1.00 0.00 H new