USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 431 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 58 THR OG1 : rot 175:sc= 1.34 USER MOD Set 1.2: A 61 SER OG : rot -179:sc= 0.951 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 70:sc= 0.791 USER MOD Single : A 11 ASN : amide:sc= -1.75 K(o=-1.7,f=-12!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.203 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0.451 K(o=0.45,f=-2.7!) USER MOD Single : A 35 GLN : amide:sc= -0.457 X(o=-0.46,f=-0.28) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 110:sc= 0.369! USER MOD Single : A 43 LYS NZ :NH3+ 136:sc= -0.283 (180deg=-0.856!) USER MOD Single : A 52 MET CE :methyl -121:sc= 0 (180deg=-0.00143) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.511 K(o=0.51,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -18.731 2.903 4.406 1.00 1.00 N ATOM 32 CA GLU A 3 -17.287 3.029 4.501 1.00 1.00 C ATOM 33 C GLU A 3 -16.604 1.987 3.612 1.00 1.00 C ATOM 34 O GLU A 3 -17.145 0.905 3.391 1.00 1.00 O ATOM 35 CB GLU A 3 -16.820 2.903 5.953 1.00 1.00 C ATOM 36 CG GLU A 3 -15.847 4.027 6.316 1.00 1.00 C ATOM 37 CD GLU A 3 -14.526 3.874 5.560 1.00 1.00 C ATOM 38 OE1 GLU A 3 -13.710 3.007 6.059 1.00 1.00 O ATOM 39 OE2 GLU A 3 -14.306 4.557 4.550 1.00 1.00 O ATOM 0 HA GLU A 3 -17.004 4.021 4.148 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -17.682 2.934 6.620 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -16.337 1.937 6.101 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -16.296 4.992 6.080 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -15.659 4.017 7.390 1.00 1.00 H new ATOM 46 N CYS A 4 -15.426 2.350 3.127 1.00 1.00 N ATOM 47 CA CYS A 4 -14.619 1.426 2.350 1.00 1.00 C ATOM 48 C CYS A 4 -13.330 1.143 3.124 1.00 1.00 C ATOM 49 O CYS A 4 -12.750 2.048 3.722 1.00 1.00 O ATOM 50 CB CYS A 4 -14.335 1.965 0.946 1.00 1.00 C ATOM 51 SG CYS A 4 -15.824 2.413 -0.020 1.00 1.00 S ATOM 0 H CYS A 4 -15.011 3.273 3.257 1.00 1.00 H new ATOM 0 HA CYS A 4 -15.167 0.495 2.207 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -13.697 2.844 1.032 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -13.771 1.215 0.391 1.00 1.00 H new ATOM 56 N ASP A 5 -12.920 -0.117 3.088 1.00 1.00 N ATOM 57 CA ASP A 5 -11.575 -0.477 3.504 1.00 1.00 C ATOM 58 C ASP A 5 -10.603 -0.215 2.353 1.00 1.00 C ATOM 59 O ASP A 5 -9.413 0.001 2.579 1.00 1.00 O ATOM 60 CB ASP A 5 -11.491 -1.961 3.866 1.00 1.00 C ATOM 61 CG ASP A 5 -12.226 -2.358 5.147 1.00 1.00 C ATOM 62 OD1 ASP A 5 -12.113 -1.520 6.122 1.00 1.00 O ATOM 63 OD2 ASP A 5 -12.874 -3.413 5.213 1.00 1.00 O ATOM 0 H ASP A 5 -13.495 -0.900 2.778 1.00 1.00 H new ATOM 0 HA ASP A 5 -11.319 0.123 4.377 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -11.894 -2.544 3.038 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -10.441 -2.236 3.968 1.00 1.00 H new ATOM 68 N CYS A 6 -11.144 -0.244 1.144 1.00 1.00 N ATOM 69 CA CYS A 6 -10.330 -0.058 -0.045 1.00 1.00 C ATOM 70 C CYS A 6 -10.635 1.324 -0.625 1.00 1.00 C ATOM 71 O CYS A 6 -11.631 1.948 -0.262 1.00 1.00 O ATOM 72 CB CYS A 6 -10.562 -1.172 -1.068 1.00 1.00 C ATOM 73 SG CYS A 6 -10.387 -2.869 -0.409 1.00 1.00 S ATOM 0 H CYS A 6 -12.136 -0.394 0.962 1.00 1.00 H new ATOM 0 HA CYS A 6 -9.274 -0.113 0.221 1.00 1.00 H new ATOM 0 HB2 CYS A 6 -11.563 -1.061 -1.484 1.00 1.00 H new ATOM 0 HB3 CYS A 6 -9.859 -1.043 -1.891 1.00 1.00 H new ATOM 78 N SER A 7 -9.760 1.762 -1.518 1.00 1.00 N ATOM 79 CA SER A 7 -9.981 3.008 -2.235 1.00 1.00 C ATOM 80 C SER A 7 -10.842 2.753 -3.474 1.00 1.00 C ATOM 81 O SER A 7 -11.570 3.637 -3.921 1.00 1.00 O ATOM 82 CB SER A 7 -8.654 3.655 -2.634 1.00 1.00 C ATOM 83 OG SER A 7 -7.666 3.518 -1.617 1.00 1.00 O ATOM 0 H SER A 7 -8.896 1.277 -1.762 1.00 1.00 H new ATOM 0 HA SER A 7 -10.505 3.697 -1.572 1.00 1.00 H new ATOM 0 HB2 SER A 7 -8.291 3.199 -3.555 1.00 1.00 H new ATOM 0 HB3 SER A 7 -8.815 4.713 -2.843 1.00 1.00 H new ATOM 0 HG SER A 7 -6.833 3.943 -1.911 1.00 1.00 H new ATOM 89 N SER A 8 -10.730 1.539 -3.994 1.00 1.00 N ATOM 90 CA SER A 8 -11.377 1.201 -5.250 1.00 1.00 C ATOM 91 C SER A 8 -12.509 0.200 -5.002 1.00 1.00 C ATOM 92 O SER A 8 -12.407 -0.651 -4.119 1.00 1.00 O ATOM 93 CB SER A 8 -10.373 0.628 -6.251 1.00 1.00 C ATOM 94 OG SER A 8 -9.143 1.348 -6.245 1.00 1.00 O ATOM 0 H SER A 8 -10.201 0.778 -3.568 1.00 1.00 H new ATOM 0 HA SER A 8 -11.793 2.114 -5.677 1.00 1.00 H new ATOM 0 HB2 SER A 8 -10.182 -0.419 -6.014 1.00 1.00 H new ATOM 0 HB3 SER A 8 -10.804 0.654 -7.252 1.00 1.00 H new ATOM 0 HG SER A 8 -8.665 1.171 -5.408 1.00 1.00 H new ATOM 100 N PRO A 9 -13.588 0.340 -5.817 1.00 1.00 N ATOM 101 CA PRO A 9 -14.650 -0.652 -5.829 1.00 1.00 C ATOM 102 C PRO A 9 -14.211 -1.917 -6.569 1.00 1.00 C ATOM 103 O PRO A 9 -14.767 -2.992 -6.351 1.00 1.00 O ATOM 104 CB PRO A 9 -15.829 0.043 -6.489 1.00 1.00 C ATOM 105 CG PRO A 9 -15.248 1.231 -7.239 1.00 1.00 C ATOM 106 CD PRO A 9 -13.824 1.441 -6.747 1.00 1.00 C ATOM 0 HA PRO A 9 -14.916 -0.996 -4.829 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -16.349 -0.632 -7.169 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -16.556 0.369 -5.745 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -15.258 1.046 -8.313 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -15.848 2.124 -7.064 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -13.113 1.422 -7.573 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -13.714 2.407 -6.254 1.00 1.00 H new ATOM 114 N GLU A 10 -13.218 -1.747 -7.428 1.00 1.00 N ATOM 115 CA GLU A 10 -12.725 -2.853 -8.231 1.00 1.00 C ATOM 116 C GLU A 10 -11.624 -3.605 -7.479 1.00 1.00 C ATOM 117 O GLU A 10 -11.070 -4.576 -7.991 1.00 1.00 O ATOM 118 CB GLU A 10 -12.223 -2.364 -9.591 1.00 1.00 C ATOM 119 CG GLU A 10 -13.363 -1.748 -10.406 1.00 1.00 C ATOM 120 CD GLU A 10 -12.854 -1.227 -11.751 1.00 1.00 C ATOM 121 OE1 GLU A 10 -12.667 -2.131 -12.652 1.00 1.00 O ATOM 122 OE2 GLU A 10 -12.653 -0.013 -11.910 1.00 1.00 O ATOM 0 H GLU A 10 -12.741 -0.859 -7.586 1.00 1.00 H new ATOM 0 HA GLU A 10 -13.551 -3.541 -8.412 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -11.433 -1.626 -9.448 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -11.785 -3.196 -10.142 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -14.141 -2.493 -10.571 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -13.817 -0.932 -9.844 1.00 1.00 H new ATOM 129 N ASN A 11 -11.340 -3.127 -6.276 1.00 1.00 N ATOM 130 CA ASN A 11 -10.323 -3.747 -5.445 1.00 1.00 C ATOM 131 C ASN A 11 -10.754 -5.173 -5.098 1.00 1.00 C ATOM 132 O ASN A 11 -11.889 -5.399 -4.683 1.00 1.00 O ATOM 133 CB ASN A 11 -10.138 -2.978 -4.135 1.00 1.00 C ATOM 134 CG ASN A 11 -8.963 -3.539 -3.332 1.00 1.00 C ATOM 135 OD1 ASN A 11 -9.057 -4.564 -2.678 1.00 1.00 O ATOM 136 ND2 ASN A 11 -7.853 -2.811 -3.417 1.00 1.00 N ATOM 0 H ASN A 11 -11.797 -2.317 -5.857 1.00 1.00 H new ATOM 0 HA ASN A 11 -9.385 -3.744 -6.001 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -9.966 -1.923 -4.349 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -11.050 -3.038 -3.542 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -7.013 -3.101 -2.916 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -7.842 -1.962 -3.983 1.00 1.00 H new ATOM 143 N PRO A 12 -9.800 -6.124 -5.287 1.00 1.00 N ATOM 144 CA PRO A 12 -10.107 -7.535 -5.125 1.00 1.00 C ATOM 145 C PRO A 12 -10.230 -7.902 -3.645 1.00 1.00 C ATOM 146 O PRO A 12 -10.957 -8.829 -3.290 1.00 1.00 O ATOM 147 CB PRO A 12 -8.974 -8.268 -5.827 1.00 1.00 C ATOM 148 CG PRO A 12 -7.841 -7.261 -5.951 1.00 1.00 C ATOM 149 CD PRO A 12 -8.408 -5.882 -5.658 1.00 1.00 C ATOM 0 HA PRO A 12 -11.069 -7.809 -5.558 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -8.660 -9.141 -5.255 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -9.288 -8.625 -6.808 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -7.040 -7.500 -5.252 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -7.411 -7.292 -6.952 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -7.862 -5.393 -4.851 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -8.338 -5.232 -6.530 1.00 1.00 H new ATOM 157 N CYS A 13 -9.507 -7.158 -2.820 1.00 1.00 N ATOM 158 CA CYS A 13 -9.480 -7.431 -1.394 1.00 1.00 C ATOM 159 C CYS A 13 -10.853 -7.089 -0.813 1.00 1.00 C ATOM 160 O CYS A 13 -11.263 -7.657 0.198 1.00 1.00 O ATOM 161 CB CYS A 13 -8.357 -6.665 -0.692 1.00 1.00 C ATOM 162 SG CYS A 13 -6.703 -6.865 -1.449 1.00 1.00 S ATOM 0 H CYS A 13 -8.935 -6.366 -3.113 1.00 1.00 H new ATOM 0 HA CYS A 13 -9.269 -8.487 -1.228 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.611 -5.605 -0.681 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.308 -6.991 0.347 1.00 1.00 H new ATOM 167 N CYS A 14 -11.528 -6.163 -1.479 1.00 1.00 N ATOM 168 CA CYS A 14 -12.860 -5.761 -1.060 1.00 1.00 C ATOM 169 C CYS A 14 -13.879 -6.454 -1.967 1.00 1.00 C ATOM 170 O CYS A 14 -13.565 -6.808 -3.102 1.00 1.00 O ATOM 171 CB CYS A 14 -13.023 -4.240 -1.077 1.00 1.00 C ATOM 172 SG CYS A 14 -12.179 -3.362 0.290 1.00 1.00 S ATOM 0 H CYS A 14 -11.177 -5.680 -2.306 1.00 1.00 H new ATOM 0 HA CYS A 14 -13.027 -6.067 -0.027 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -12.643 -3.859 -2.025 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -14.086 -4.002 -1.041 1.00 1.00 H new ATOM 177 N ASP A 15 -15.078 -6.627 -1.431 1.00 1.00 N ATOM 178 CA ASP A 15 -16.252 -6.815 -2.268 1.00 1.00 C ATOM 179 C ASP A 15 -16.814 -5.448 -2.664 1.00 1.00 C ATOM 180 O ASP A 15 -16.699 -4.483 -1.910 1.00 1.00 O ATOM 181 CB ASP A 15 -17.346 -7.577 -1.518 1.00 1.00 C ATOM 182 CG ASP A 15 -18.514 -8.051 -2.386 1.00 1.00 C ATOM 183 OD1 ASP A 15 -19.505 -7.331 -2.572 1.00 1.00 O ATOM 184 OD2 ASP A 15 -18.375 -9.232 -2.890 1.00 1.00 O ATOM 0 H ASP A 15 -15.262 -6.641 -0.428 1.00 1.00 H new ATOM 0 HA ASP A 15 -15.953 -7.386 -3.147 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -16.897 -8.444 -1.034 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -17.737 -6.937 -0.727 1.00 1.00 H new ATOM 189 N ALA A 16 -17.409 -5.410 -3.846 1.00 1.00 N ATOM 190 CA ALA A 16 -17.847 -4.150 -4.423 1.00 1.00 C ATOM 191 C ALA A 16 -19.024 -3.604 -3.613 1.00 1.00 C ATOM 192 O ALA A 16 -19.186 -2.391 -3.488 1.00 1.00 O ATOM 193 CB ALA A 16 -18.200 -4.358 -5.897 1.00 1.00 C ATOM 0 H ALA A 16 -17.598 -6.231 -4.421 1.00 1.00 H new ATOM 0 HA ALA A 16 -17.047 -3.411 -4.381 1.00 1.00 H new ATOM 0 HB1 ALA A 16 -18.528 -3.413 -6.329 1.00 1.00 H new ATOM 0 HB2 ALA A 16 -17.322 -4.717 -6.434 1.00 1.00 H new ATOM 0 HB3 ALA A 16 -19.001 -5.092 -5.979 1.00 1.00 H new ATOM 199 N ALA A 17 -19.816 -4.525 -3.085 1.00 1.00 N ATOM 200 CA ALA A 17 -21.071 -4.160 -2.452 1.00 1.00 C ATOM 201 C ALA A 17 -20.782 -3.490 -1.107 1.00 1.00 C ATOM 202 O ALA A 17 -21.288 -2.403 -0.829 1.00 1.00 O ATOM 203 CB ALA A 17 -21.951 -5.402 -2.306 1.00 1.00 C ATOM 0 H ALA A 17 -19.612 -5.524 -3.083 1.00 1.00 H new ATOM 0 HA ALA A 17 -21.617 -3.445 -3.068 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -22.893 -5.127 -1.831 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -22.151 -5.824 -3.291 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -21.437 -6.142 -1.692 1.00 1.00 H new ATOM 209 N THR A 18 -19.970 -4.166 -0.307 1.00 1.00 N ATOM 210 CA THR A 18 -19.642 -3.670 1.018 1.00 1.00 C ATOM 211 C THR A 18 -18.506 -2.648 0.939 1.00 1.00 C ATOM 212 O THR A 18 -18.354 -1.813 1.829 1.00 1.00 O ATOM 213 CB THR A 18 -19.316 -4.873 1.905 1.00 1.00 C ATOM 214 OG1 THR A 18 -18.318 -5.583 1.176 1.00 1.00 O ATOM 215 CG2 THR A 18 -20.480 -5.861 2.003 1.00 1.00 C ATOM 0 H THR A 18 -19.530 -5.053 -0.551 1.00 1.00 H new ATOM 0 HA THR A 18 -20.484 -3.139 1.461 1.00 1.00 H new ATOM 0 HB THR A 18 -19.050 -4.526 2.903 1.00 1.00 H new ATOM 0 HG1 THR A 18 -18.048 -6.378 1.681 1.00 1.00 H new ATOM 0 HG21 THR A 18 -20.196 -6.696 2.644 1.00 1.00 H new ATOM 0 HG22 THR A 18 -21.349 -5.358 2.426 1.00 1.00 H new ATOM 0 HG23 THR A 18 -20.725 -6.234 1.009 1.00 1.00 H new ATOM 223 N CYS A 19 -17.736 -2.749 -0.135 1.00 1.00 N ATOM 224 CA CYS A 19 -16.613 -1.850 -0.337 1.00 1.00 C ATOM 225 C CYS A 19 -15.539 -2.180 0.701 1.00 1.00 C ATOM 226 O CYS A 19 -14.640 -1.377 0.947 1.00 1.00 O ATOM 227 CB CYS A 19 -17.043 -0.383 -0.266 1.00 1.00 C ATOM 228 SG CYS A 19 -16.013 0.767 -1.248 1.00 1.00 S ATOM 0 H CYS A 19 -17.868 -3.440 -0.874 1.00 1.00 H new ATOM 0 HA CYS A 19 -16.205 -1.994 -1.338 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -18.075 -0.305 -0.607 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -17.026 -0.064 0.776 1.00 1.00 H new ATOM 233 N LYS A 20 -15.666 -3.365 1.281 1.00 1.00 N ATOM 234 CA LYS A 20 -14.916 -3.695 2.481 1.00 1.00 C ATOM 235 C LYS A 20 -14.375 -5.121 2.362 1.00 1.00 C ATOM 236 O LYS A 20 -14.828 -5.893 1.519 1.00 1.00 O ATOM 237 CB LYS A 20 -15.773 -3.465 3.728 1.00 1.00 C ATOM 238 CG LYS A 20 -15.696 -2.007 4.184 1.00 1.00 C ATOM 239 CD LYS A 20 -16.677 -1.737 5.326 1.00 1.00 C ATOM 240 CE LYS A 20 -16.194 -2.380 6.627 1.00 1.00 C ATOM 241 NZ LYS A 20 -17.035 -1.945 7.765 1.00 1.00 N ATOM 0 H LYS A 20 -16.277 -4.108 0.942 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.056 -3.034 2.587 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -16.809 -3.729 3.516 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -15.435 -4.120 4.532 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -14.681 -1.777 4.509 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -15.919 -1.348 3.345 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -16.789 -0.662 5.467 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -17.660 -2.129 5.066 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -16.227 -3.466 6.537 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -15.155 -2.107 6.810 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -16.693 -2.391 8.640 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -16.982 -0.911 7.860 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -18.022 -2.227 7.595 1.00 1.00 H new ATOM 254 N LEU A 21 -13.412 -5.427 3.219 1.00 1.00 N ATOM 255 CA LEU A 21 -12.579 -6.601 3.021 1.00 1.00 C ATOM 256 C LEU A 21 -13.460 -7.852 3.024 1.00 1.00 C ATOM 257 O LEU A 21 -14.339 -7.996 3.872 1.00 1.00 O ATOM 258 CB LEU A 21 -11.453 -6.639 4.057 1.00 1.00 C ATOM 259 CG LEU A 21 -10.467 -5.470 4.020 1.00 1.00 C ATOM 260 CD1 LEU A 21 -9.723 -5.338 5.350 1.00 1.00 C ATOM 261 CD2 LEU A 21 -9.506 -5.601 2.836 1.00 1.00 C ATOM 0 H LEU A 21 -13.190 -4.882 4.052 1.00 1.00 H new ATOM 0 HA LEU A 21 -12.086 -6.560 2.050 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -11.901 -6.679 5.050 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -10.893 -7.565 3.922 1.00 1.00 H new ATOM 0 HG LEU A 21 -11.033 -4.550 3.875 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -9.028 -4.500 5.297 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -10.440 -5.165 6.152 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -9.169 -6.255 5.550 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -8.816 -4.757 2.833 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.943 -6.530 2.925 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -10.074 -5.609 1.906 1.00 1.00 H new ATOM 273 N ARG A 22 -13.193 -8.727 2.065 1.00 1.00 N ATOM 274 CA ARG A 22 -13.769 -10.060 2.086 1.00 1.00 C ATOM 275 C ARG A 22 -12.926 -10.989 2.963 1.00 1.00 C ATOM 276 O ARG A 22 -13.421 -11.541 3.945 1.00 1.00 O ATOM 277 CB ARG A 22 -13.858 -10.645 0.675 1.00 1.00 C ATOM 278 CG ARG A 22 -14.059 -9.540 -0.364 1.00 1.00 C ATOM 279 CD ARG A 22 -14.530 -10.122 -1.698 1.00 1.00 C ATOM 280 NE ARG A 22 -13.471 -10.974 -2.282 1.00 1.00 N ATOM 281 CZ ARG A 22 -13.654 -11.790 -3.342 1.00 1.00 C ATOM 282 NH1 ARG A 22 -14.827 -11.791 -4.011 1.00 1.00 N ATOM 283 NH2 ARG A 22 -12.670 -12.587 -3.714 1.00 1.00 N ATOM 0 H ARG A 22 -12.585 -8.538 1.268 1.00 1.00 H new ATOM 0 HA ARG A 22 -14.775 -9.979 2.497 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -12.948 -11.200 0.449 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -14.685 -11.353 0.622 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -14.791 -8.820 0.002 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -13.125 -8.998 -0.509 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -15.437 -10.707 -1.548 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -14.781 -9.316 -2.387 1.00 1.00 H new ATOM 0 HE ARG A 22 -12.544 -10.943 -1.857 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -15.583 -11.172 -3.717 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -14.957 -12.410 -4.811 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -11.787 -12.580 -3.203 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -12.792 -13.210 -4.513 1.00 1.00 H new ATOM 296 N PRO A 23 -11.633 -11.137 2.567 1.00 1.00 N ATOM 297 CA PRO A 23 -10.837 -12.266 3.018 1.00 1.00 C ATOM 298 C PRO A 23 -10.406 -12.085 4.475 1.00 1.00 C ATOM 299 O PRO A 23 -10.784 -11.110 5.121 1.00 1.00 O ATOM 300 CB PRO A 23 -9.663 -12.328 2.054 1.00 1.00 C ATOM 301 CG PRO A 23 -9.595 -10.963 1.390 1.00 1.00 C ATOM 302 CD PRO A 23 -10.899 -10.237 1.683 1.00 1.00 C ATOM 0 HA PRO A 23 -11.392 -13.204 3.009 1.00 1.00 H new ATOM 0 HB2 PRO A 23 -8.736 -12.552 2.582 1.00 1.00 H new ATOM 0 HB3 PRO A 23 -9.807 -13.115 1.314 1.00 1.00 H new ATOM 0 HG2 PRO A 23 -8.747 -10.394 1.772 1.00 1.00 H new ATOM 0 HG3 PRO A 23 -9.450 -11.068 0.315 1.00 1.00 H new ATOM 0 HD2 PRO A 23 -10.718 -9.274 2.160 1.00 1.00 H new ATOM 0 HD3 PRO A 23 -11.457 -10.039 0.768 1.00 1.00 H new ATOM 310 N GLY A 24 -9.621 -13.041 4.949 1.00 1.00 N ATOM 311 CA GLY A 24 -8.909 -12.872 6.204 1.00 1.00 C ATOM 312 C GLY A 24 -7.736 -11.904 6.043 1.00 1.00 C ATOM 313 O GLY A 24 -6.580 -12.289 6.215 1.00 1.00 O ATOM 0 H GLY A 24 -9.462 -13.936 4.486 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -9.592 -12.497 6.966 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -8.543 -13.838 6.551 1.00 1.00 H new ATOM 317 N ALA A 25 -8.072 -10.666 5.714 1.00 1.00 N ATOM 318 CA ALA A 25 -7.077 -9.721 5.238 1.00 1.00 C ATOM 319 C ALA A 25 -6.942 -8.577 6.246 1.00 1.00 C ATOM 320 O ALA A 25 -7.772 -8.435 7.142 1.00 1.00 O ATOM 321 CB ALA A 25 -7.466 -9.226 3.844 1.00 1.00 C ATOM 0 H ALA A 25 -9.021 -10.295 5.768 1.00 1.00 H new ATOM 0 HA ALA A 25 -6.103 -10.202 5.152 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.719 -8.517 3.488 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -7.519 -10.072 3.159 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.438 -8.736 3.890 1.00 1.00 H new ATOM 327 N GLN A 26 -5.889 -7.793 6.066 1.00 1.00 N ATOM 328 CA GLN A 26 -5.652 -6.649 6.929 1.00 1.00 C ATOM 329 C GLN A 26 -6.090 -5.358 6.232 1.00 1.00 C ATOM 330 O GLN A 26 -6.830 -4.559 6.804 1.00 1.00 O ATOM 331 CB GLN A 26 -4.184 -6.574 7.349 1.00 1.00 C ATOM 332 CG GLN A 26 -3.763 -7.838 8.101 1.00 1.00 C ATOM 333 CD GLN A 26 -2.269 -7.809 8.431 1.00 1.00 C ATOM 334 OE1 GLN A 26 -1.420 -8.122 7.612 1.00 1.00 O ATOM 335 NE2 GLN A 26 -1.997 -7.418 9.673 1.00 1.00 N ATOM 0 H GLN A 26 -5.191 -7.928 5.335 1.00 1.00 H new ATOM 0 HA GLN A 26 -6.248 -6.771 7.833 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -3.556 -6.445 6.467 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -4.028 -5.701 7.982 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -4.340 -7.927 9.021 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -3.988 -8.717 7.497 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -2.756 -7.170 10.307 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -1.029 -7.366 9.991 1.00 1.00 H new ATOM 344 N CYS A 27 -5.613 -5.195 5.006 1.00 1.00 N ATOM 345 CA CYS A 27 -5.842 -3.962 4.273 1.00 1.00 C ATOM 346 C CYS A 27 -6.193 -4.320 2.827 1.00 1.00 C ATOM 347 O CYS A 27 -6.093 -5.481 2.429 1.00 1.00 O ATOM 348 CB CYS A 27 -4.635 -3.025 4.351 1.00 1.00 C ATOM 349 SG CYS A 27 -3.026 -3.814 3.983 1.00 1.00 S ATOM 0 H CYS A 27 -5.069 -5.896 4.503 1.00 1.00 H new ATOM 0 HA CYS A 27 -6.672 -3.418 4.723 1.00 1.00 H new ATOM 0 HB2 CYS A 27 -4.787 -2.201 3.654 1.00 1.00 H new ATOM 0 HB3 CYS A 27 -4.592 -2.593 5.351 1.00 1.00 H new ATOM 354 N GLY A 28 -6.595 -3.303 2.080 1.00 1.00 N ATOM 355 CA GLY A 28 -6.820 -3.466 0.653 1.00 1.00 C ATOM 356 C GLY A 28 -5.784 -2.685 -0.158 1.00 1.00 C ATOM 357 O GLY A 28 -5.282 -3.178 -1.167 1.00 1.00 O ATOM 0 H GLY A 28 -6.771 -2.363 2.435 1.00 1.00 H new ATOM 0 HA2 GLY A 28 -6.770 -4.523 0.392 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -7.822 -3.122 0.397 1.00 1.00 H new ATOM 361 N GLU A 29 -5.494 -1.482 0.313 1.00 1.00 N ATOM 362 CA GLU A 29 -4.672 -0.558 -0.448 1.00 1.00 C ATOM 363 C GLU A 29 -3.708 0.184 0.479 1.00 1.00 C ATOM 364 O GLU A 29 -3.913 0.220 1.692 1.00 1.00 O ATOM 365 CB GLU A 29 -5.538 0.425 -1.238 1.00 1.00 C ATOM 366 CG GLU A 29 -6.410 -0.310 -2.259 1.00 1.00 C ATOM 367 CD GLU A 29 -6.910 0.647 -3.343 1.00 1.00 C ATOM 368 OE1 GLU A 29 -6.002 1.398 -3.868 1.00 1.00 O ATOM 369 OE2 GLU A 29 -8.109 0.658 -3.655 1.00 1.00 O ATOM 0 H GLU A 29 -5.814 -1.125 1.213 1.00 1.00 H new ATOM 0 HA GLU A 29 -4.086 -1.132 -1.165 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.171 0.989 -0.553 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -4.901 1.146 -1.750 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -5.838 -1.117 -2.717 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -7.260 -0.769 -1.754 1.00 1.00 H new ATOM 376 N GLY A 30 -2.679 0.758 -0.125 1.00 1.00 N ATOM 377 CA GLY A 30 -1.639 1.427 0.639 1.00 1.00 C ATOM 378 C GLY A 30 -0.249 1.028 0.140 1.00 1.00 C ATOM 379 O GLY A 30 -0.069 -0.063 -0.399 1.00 1.00 O ATOM 0 H GLY A 30 -2.542 0.774 -1.136 1.00 1.00 H new ATOM 0 HA2 GLY A 30 -1.762 2.507 0.559 1.00 1.00 H new ATOM 0 HA3 GLY A 30 -1.737 1.172 1.694 1.00 1.00 H new ATOM 383 N LEU A 31 0.698 1.932 0.339 1.00 1.00 N ATOM 384 CA LEU A 31 2.050 1.720 -0.151 1.00 1.00 C ATOM 385 C LEU A 31 2.665 0.518 0.568 1.00 1.00 C ATOM 386 O LEU A 31 3.490 -0.195 -0.003 1.00 1.00 O ATOM 387 CB LEU A 31 2.874 3.003 -0.021 1.00 1.00 C ATOM 388 CG LEU A 31 2.699 4.028 -1.143 1.00 1.00 C ATOM 389 CD1 LEU A 31 3.269 3.502 -2.462 1.00 1.00 C ATOM 390 CD2 LEU A 31 1.234 4.448 -1.278 1.00 1.00 C ATOM 0 H LEU A 31 0.557 2.813 0.833 1.00 1.00 H new ATOM 0 HA LEU A 31 2.038 1.483 -1.215 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.618 3.481 0.924 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.928 2.731 0.034 1.00 1.00 H new ATOM 0 HG LEU A 31 3.267 4.921 -0.881 1.00 1.00 H new ATOM 0 HD11 LEU A 31 3.131 4.251 -3.242 1.00 1.00 H new ATOM 0 HD12 LEU A 31 4.332 3.295 -2.342 1.00 1.00 H new ATOM 0 HD13 LEU A 31 2.750 2.586 -2.743 1.00 1.00 H new ATOM 0 HD21 LEU A 31 1.137 5.177 -2.082 1.00 1.00 H new ATOM 0 HD22 LEU A 31 0.624 3.574 -1.505 1.00 1.00 H new ATOM 0 HD23 LEU A 31 0.895 4.893 -0.342 1.00 1.00 H new ATOM 402 N CYS A 32 2.240 0.330 1.809 1.00 1.00 N ATOM 403 CA CYS A 32 2.835 -0.689 2.657 1.00 1.00 C ATOM 404 C CYS A 32 1.878 -1.880 2.722 1.00 1.00 C ATOM 405 O CYS A 32 2.046 -2.772 3.551 1.00 1.00 O ATOM 406 CB CYS A 32 3.166 -0.145 4.049 1.00 1.00 C ATOM 407 SG CYS A 32 4.158 -1.270 5.097 1.00 1.00 S ATOM 0 H CYS A 32 1.491 0.866 2.247 1.00 1.00 H new ATOM 0 HA CYS A 32 3.785 -1.011 2.230 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.706 0.795 3.937 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.234 0.082 4.566 1.00 1.00 H new ATOM 412 N CYS A 33 0.892 -1.855 1.837 1.00 1.00 N ATOM 413 CA CYS A 33 -0.093 -2.921 1.782 1.00 1.00 C ATOM 414 C CYS A 33 0.190 -3.774 0.543 1.00 1.00 C ATOM 415 O CYS A 33 0.224 -3.260 -0.574 1.00 1.00 O ATOM 416 CB CYS A 33 -1.521 -2.373 1.782 1.00 1.00 C ATOM 417 SG CYS A 33 -2.829 -3.640 1.969 1.00 1.00 S ATOM 0 H CYS A 33 0.754 -1.112 1.152 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.011 -3.540 2.675 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -1.617 -1.649 2.591 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.688 -1.833 0.850 1.00 1.00 H new ATOM 422 N GLU A 34 0.388 -5.061 0.783 1.00 1.00 N ATOM 423 CA GLU A 34 0.444 -6.025 -0.303 1.00 1.00 C ATOM 424 C GLU A 34 -0.213 -7.341 0.120 1.00 1.00 C ATOM 425 O GLU A 34 -0.199 -7.695 1.297 1.00 1.00 O ATOM 426 CB GLU A 34 1.887 -6.254 -0.759 1.00 1.00 C ATOM 427 CG GLU A 34 2.876 -5.901 0.354 1.00 1.00 C ATOM 428 CD GLU A 34 2.719 -6.844 1.547 1.00 1.00 C ATOM 429 OE1 GLU A 34 3.270 -8.002 1.404 1.00 1.00 O ATOM 430 OE2 GLU A 34 2.098 -6.472 2.554 1.00 1.00 O ATOM 0 H GLU A 34 0.512 -5.459 1.714 1.00 1.00 H new ATOM 0 HA GLU A 34 -0.110 -5.621 -1.150 1.00 1.00 H new ATOM 0 HB2 GLU A 34 2.019 -7.296 -1.051 1.00 1.00 H new ATOM 0 HB3 GLU A 34 2.094 -5.647 -1.641 1.00 1.00 H new ATOM 0 HG2 GLU A 34 3.895 -5.959 -0.028 1.00 1.00 H new ATOM 0 HG3 GLU A 34 2.715 -4.872 0.676 1.00 1.00 H new ATOM 437 N GLN A 35 -0.773 -8.029 -0.864 1.00 1.00 N ATOM 438 CA GLN A 35 -1.490 -9.264 -0.600 1.00 1.00 C ATOM 439 C GLN A 35 -2.638 -9.011 0.380 1.00 1.00 C ATOM 440 O GLN A 35 -3.031 -9.908 1.126 1.00 1.00 O ATOM 441 CB GLN A 35 -0.546 -10.345 -0.071 1.00 1.00 C ATOM 442 CG GLN A 35 -1.093 -11.743 -0.365 1.00 1.00 C ATOM 443 CD GLN A 35 -1.036 -12.050 -1.864 1.00 1.00 C ATOM 444 OE1 GLN A 35 0.007 -12.345 -2.424 1.00 1.00 O ATOM 445 NE2 GLN A 35 -2.212 -11.962 -2.478 1.00 1.00 N ATOM 0 H GLN A 35 -0.744 -7.754 -1.846 1.00 1.00 H new ATOM 0 HA GLN A 35 -1.911 -9.625 -1.539 1.00 1.00 H new ATOM 0 HB2 GLN A 35 0.436 -10.231 -0.530 1.00 1.00 H new ATOM 0 HB3 GLN A 35 -0.412 -10.222 1.004 1.00 1.00 H new ATOM 0 HG2 GLN A 35 -0.515 -12.486 0.184 1.00 1.00 H new ATOM 0 HG3 GLN A 35 -2.122 -11.816 -0.014 1.00 1.00 H new ATOM 0 HE21 GLN A 35 -3.046 -11.710 -1.948 1.00 1.00 H new ATOM 0 HE22 GLN A 35 -2.280 -12.147 -3.479 1.00 1.00 H new ATOM 454 N CYS A 36 -3.143 -7.788 0.348 1.00 1.00 N ATOM 455 CA CYS A 36 -4.231 -7.403 1.231 1.00 1.00 C ATOM 456 C CYS A 36 -3.729 -7.482 2.674 1.00 1.00 C ATOM 457 O CYS A 36 -4.520 -7.652 3.601 1.00 1.00 O ATOM 458 CB CYS A 36 -5.472 -8.271 1.010 1.00 1.00 C ATOM 459 SG CYS A 36 -5.913 -8.547 -0.745 1.00 1.00 S ATOM 0 H CYS A 36 -2.819 -7.049 -0.276 1.00 1.00 H new ATOM 0 HA CYS A 36 -4.539 -6.381 1.010 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -5.311 -9.238 1.486 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -6.319 -7.805 1.514 1.00 1.00 H new ATOM 464 N LYS A 37 -2.419 -7.354 2.819 1.00 1.00 N ATOM 465 CA LYS A 37 -1.793 -7.496 4.123 1.00 1.00 C ATOM 466 C LYS A 37 -0.731 -6.407 4.296 1.00 1.00 C ATOM 467 O LYS A 37 -0.379 -5.722 3.337 1.00 1.00 O ATOM 468 CB LYS A 37 -1.252 -8.916 4.306 1.00 1.00 C ATOM 469 CG LYS A 37 -2.390 -9.908 4.555 1.00 1.00 C ATOM 470 CD LYS A 37 -1.843 -11.299 4.883 1.00 1.00 C ATOM 471 CE LYS A 37 -1.302 -11.984 3.627 1.00 1.00 C ATOM 472 NZ LYS A 37 -0.949 -13.392 3.916 1.00 1.00 N ATOM 0 H LYS A 37 -1.773 -7.153 2.055 1.00 1.00 H new ATOM 0 HA LYS A 37 -2.528 -7.354 4.915 1.00 1.00 H new ATOM 0 HB2 LYS A 37 -0.693 -9.213 3.419 1.00 1.00 H new ATOM 0 HB3 LYS A 37 -0.555 -8.938 5.144 1.00 1.00 H new ATOM 0 HG2 LYS A 37 -3.012 -9.555 5.378 1.00 1.00 H new ATOM 0 HG3 LYS A 37 -3.029 -9.963 3.673 1.00 1.00 H new ATOM 0 HD2 LYS A 37 -1.050 -11.216 5.627 1.00 1.00 H new ATOM 0 HD3 LYS A 37 -2.631 -11.909 5.324 1.00 1.00 H new ATOM 0 HE2 LYS A 37 -2.049 -11.946 2.834 1.00 1.00 H new ATOM 0 HE3 LYS A 37 -0.424 -11.450 3.264 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 -0.583 -13.842 3.053 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 -0.220 -13.422 4.657 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 -1.795 -13.902 4.241 1.00 1.00 H new ATOM 485 N PHE A 38 -0.252 -6.283 5.525 1.00 1.00 N ATOM 486 CA PHE A 38 0.788 -5.315 5.827 1.00 1.00 C ATOM 487 C PHE A 38 2.172 -5.874 5.493 1.00 1.00 C ATOM 488 O PHE A 38 2.459 -7.037 5.773 1.00 1.00 O ATOM 489 CB PHE A 38 0.714 -5.033 7.330 1.00 1.00 C ATOM 490 CG PHE A 38 -0.376 -4.032 7.722 1.00 1.00 C ATOM 491 CD1 PHE A 38 -1.659 -4.230 7.316 1.00 1.00 C ATOM 492 CD2 PHE A 38 -0.061 -2.946 8.477 1.00 1.00 C ATOM 493 CE1 PHE A 38 -2.670 -3.301 7.679 1.00 1.00 C ATOM 494 CE2 PHE A 38 -1.072 -2.018 8.841 1.00 1.00 C ATOM 495 CZ PHE A 38 -2.355 -2.214 8.434 1.00 1.00 C ATOM 0 H PHE A 38 -0.565 -6.836 6.323 1.00 1.00 H new ATOM 0 HA PHE A 38 0.638 -4.412 5.235 1.00 1.00 H new ATOM 0 HB2 PHE A 38 0.539 -5.971 7.857 1.00 1.00 H new ATOM 0 HB3 PHE A 38 1.679 -4.654 7.666 1.00 1.00 H new ATOM 0 HD1 PHE A 38 -1.909 -5.094 6.718 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.958 -2.789 8.800 1.00 1.00 H new ATOM 0 HE1 PHE A 38 -3.689 -3.457 7.356 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -0.822 -1.156 9.442 1.00 1.00 H new ATOM 0 HZ PHE A 38 -3.123 -1.507 8.710 1.00 1.00 H new ATOM 505 N SER A 39 2.993 -5.021 4.901 1.00 1.00 N ATOM 506 CA SER A 39 4.344 -5.413 4.534 1.00 1.00 C ATOM 507 C SER A 39 5.274 -5.278 5.740 1.00 1.00 C ATOM 508 O SER A 39 4.839 -4.894 6.824 1.00 1.00 O ATOM 509 CB SER A 39 4.863 -4.572 3.366 1.00 1.00 C ATOM 510 OG SER A 39 6.255 -4.775 3.141 1.00 1.00 O ATOM 0 H SER A 39 2.750 -4.059 4.666 1.00 1.00 H new ATOM 0 HA SER A 39 4.323 -6.455 4.215 1.00 1.00 H new ATOM 0 HB2 SER A 39 4.309 -4.825 2.462 1.00 1.00 H new ATOM 0 HB3 SER A 39 4.678 -3.517 3.568 1.00 1.00 H new ATOM 0 HG SER A 39 6.383 -5.266 2.302 1.00 1.00 H new ATOM 516 N ARG A 40 6.538 -5.601 5.511 1.00 1.00 N ATOM 517 CA ARG A 40 7.440 -5.917 6.606 1.00 1.00 C ATOM 518 C ARG A 40 8.251 -4.680 6.999 1.00 1.00 C ATOM 519 O ARG A 40 8.675 -3.911 6.137 1.00 1.00 O ATOM 520 CB ARG A 40 8.399 -7.045 6.222 1.00 1.00 C ATOM 521 CG ARG A 40 8.883 -7.799 7.462 1.00 1.00 C ATOM 522 CD ARG A 40 10.258 -7.296 7.907 1.00 1.00 C ATOM 523 NE ARG A 40 10.679 -7.998 9.139 1.00 1.00 N ATOM 524 CZ ARG A 40 11.707 -7.605 9.922 1.00 1.00 C ATOM 525 NH1 ARG A 40 12.417 -6.499 9.614 1.00 1.00 N ATOM 526 NH2 ARG A 40 12.007 -8.318 10.991 1.00 1.00 N ATOM 0 H ARG A 40 6.959 -5.651 4.583 1.00 1.00 H new ATOM 0 HA ARG A 40 6.834 -6.243 7.451 1.00 1.00 H new ATOM 0 HB2 ARG A 40 7.900 -7.737 5.543 1.00 1.00 H new ATOM 0 HB3 ARG A 40 9.254 -6.633 5.685 1.00 1.00 H new ATOM 0 HG2 ARG A 40 8.165 -7.672 8.273 1.00 1.00 H new ATOM 0 HG3 ARG A 40 8.934 -8.866 7.246 1.00 1.00 H new ATOM 0 HD2 ARG A 40 10.989 -7.463 7.116 1.00 1.00 H new ATOM 0 HD3 ARG A 40 10.221 -6.221 8.085 1.00 1.00 H new ATOM 0 HE ARG A 40 10.160 -8.832 9.415 1.00 1.00 H new ATOM 0 HH11 ARG A 40 12.178 -5.954 8.785 1.00 1.00 H new ATOM 0 HH12 ARG A 40 13.192 -6.208 10.210 1.00 1.00 H new ATOM 0 HH21 ARG A 40 11.465 -9.153 11.216 1.00 1.00 H new ATOM 0 HH22 ARG A 40 12.780 -8.035 11.593 1.00 1.00 H new ATOM 539 N ALA A 41 8.444 -4.527 8.301 1.00 1.00 N ATOM 540 CA ALA A 41 9.168 -3.379 8.820 1.00 1.00 C ATOM 541 C ALA A 41 10.526 -3.279 8.122 1.00 1.00 C ATOM 542 O ALA A 41 11.373 -4.158 8.277 1.00 1.00 O ATOM 543 CB ALA A 41 9.300 -3.504 10.339 1.00 1.00 C ATOM 0 H ALA A 41 8.112 -5.179 9.012 1.00 1.00 H new ATOM 0 HA ALA A 41 8.624 -2.457 8.615 1.00 1.00 H new ATOM 0 HB1 ALA A 41 9.843 -2.643 10.729 1.00 1.00 H new ATOM 0 HB2 ALA A 41 8.308 -3.541 10.789 1.00 1.00 H new ATOM 0 HB3 ALA A 41 9.843 -4.417 10.583 1.00 1.00 H new ATOM 549 N GLY A 42 10.691 -2.202 7.368 1.00 1.00 N ATOM 550 CA GLY A 42 11.960 -1.935 6.714 1.00 1.00 C ATOM 551 C GLY A 42 11.778 -1.800 5.201 1.00 1.00 C ATOM 552 O GLY A 42 12.575 -1.145 4.531 1.00 1.00 O ATOM 0 H GLY A 42 9.967 -1.505 7.196 1.00 1.00 H new ATOM 0 HA2 GLY A 42 12.394 -1.019 7.115 1.00 1.00 H new ATOM 0 HA3 GLY A 42 12.661 -2.741 6.929 1.00 1.00 H new ATOM 556 N LYS A 43 10.724 -2.432 4.705 1.00 1.00 N ATOM 557 CA LYS A 43 10.492 -2.490 3.272 1.00 1.00 C ATOM 558 C LYS A 43 10.235 -1.078 2.743 1.00 1.00 C ATOM 559 O LYS A 43 9.289 -0.415 3.168 1.00 1.00 O ATOM 560 CB LYS A 43 9.372 -3.481 2.950 1.00 1.00 C ATOM 561 CG LYS A 43 9.675 -4.253 1.665 1.00 1.00 C ATOM 562 CD LYS A 43 9.380 -3.400 0.430 1.00 1.00 C ATOM 563 CE LYS A 43 7.874 -3.220 0.234 1.00 1.00 C ATOM 564 NZ LYS A 43 7.432 -1.917 0.782 1.00 1.00 N ATOM 0 H LYS A 43 10.021 -2.908 5.270 1.00 1.00 H new ATOM 0 HA LYS A 43 11.377 -2.867 2.758 1.00 1.00 H new ATOM 0 HB2 LYS A 43 9.251 -4.180 3.778 1.00 1.00 H new ATOM 0 HB3 LYS A 43 8.428 -2.946 2.843 1.00 1.00 H new ATOM 0 HG2 LYS A 43 10.721 -4.559 1.659 1.00 1.00 H new ATOM 0 HG3 LYS A 43 9.076 -5.163 1.634 1.00 1.00 H new ATOM 0 HD2 LYS A 43 9.856 -2.425 0.535 1.00 1.00 H new ATOM 0 HD3 LYS A 43 9.811 -3.871 -0.453 1.00 1.00 H new ATOM 0 HE2 LYS A 43 7.630 -3.277 -0.827 1.00 1.00 H new ATOM 0 HE3 LYS A 43 7.338 -4.030 0.728 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 6.779 -1.462 0.112 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 6.947 -2.069 1.689 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 8.259 -1.304 0.930 1.00 1.00 H new ATOM 577 N ILE A 44 11.092 -0.658 1.825 1.00 1.00 N ATOM 578 CA ILE A 44 10.984 0.672 1.252 1.00 1.00 C ATOM 579 C ILE A 44 9.602 0.841 0.618 1.00 1.00 C ATOM 580 O ILE A 44 9.237 0.094 -0.290 1.00 1.00 O ATOM 581 CB ILE A 44 12.140 0.936 0.286 1.00 1.00 C ATOM 582 CG1 ILE A 44 13.359 1.488 1.026 1.00 1.00 C ATOM 583 CG2 ILE A 44 11.701 1.852 -0.858 1.00 1.00 C ATOM 584 CD1 ILE A 44 14.084 0.380 1.793 1.00 1.00 C ATOM 0 H ILE A 44 11.865 -1.216 1.463 1.00 1.00 H new ATOM 0 HA ILE A 44 11.072 1.429 2.031 1.00 1.00 H new ATOM 0 HB ILE A 44 12.437 -0.014 -0.158 1.00 1.00 H new ATOM 0 HG12 ILE A 44 14.043 1.949 0.314 1.00 1.00 H new ATOM 0 HG13 ILE A 44 13.045 2.269 1.719 1.00 1.00 H new ATOM 0 HG21 ILE A 44 12.542 2.023 -1.530 1.00 1.00 H new ATOM 0 HG22 ILE A 44 10.886 1.382 -1.409 1.00 1.00 H new ATOM 0 HG23 ILE A 44 11.361 2.805 -0.451 1.00 1.00 H new ATOM 0 HD11 ILE A 44 14.947 0.800 2.310 1.00 1.00 H new ATOM 0 HD12 ILE A 44 13.405 -0.063 2.521 1.00 1.00 H new ATOM 0 HD13 ILE A 44 14.418 -0.388 1.095 1.00 1.00 H new ATOM 596 N CYS A 45 8.870 1.824 1.121 1.00 1.00 N ATOM 597 CA CYS A 45 7.490 2.018 0.706 1.00 1.00 C ATOM 598 C CYS A 45 7.430 3.249 -0.199 1.00 1.00 C ATOM 599 O CYS A 45 6.448 3.452 -0.911 1.00 1.00 O ATOM 600 CB CYS A 45 6.553 2.146 1.908 1.00 1.00 C ATOM 601 SG CYS A 45 7.139 3.276 3.223 1.00 1.00 S ATOM 0 H CYS A 45 9.206 2.495 1.812 1.00 1.00 H new ATOM 0 HA CYS A 45 7.146 1.145 0.152 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.581 2.493 1.557 1.00 1.00 H new ATOM 0 HB3 CYS A 45 6.402 1.157 2.340 1.00 1.00 H new ATOM 606 N ARG A 46 8.492 4.040 -0.142 1.00 1.00 N ATOM 607 CA ARG A 46 8.584 5.230 -0.971 1.00 1.00 C ATOM 608 C ARG A 46 10.022 5.433 -1.451 1.00 1.00 C ATOM 609 O ARG A 46 10.970 5.153 -0.719 1.00 1.00 O ATOM 610 CB ARG A 46 8.131 6.473 -0.201 1.00 1.00 C ATOM 611 CG ARG A 46 7.557 7.526 -1.150 1.00 1.00 C ATOM 612 CD ARG A 46 6.757 8.580 -0.380 1.00 1.00 C ATOM 613 NE ARG A 46 5.408 8.061 -0.066 1.00 1.00 N ATOM 614 CZ ARG A 46 4.589 8.598 0.863 1.00 1.00 C ATOM 615 NH1 ARG A 46 4.993 9.648 1.609 1.00 1.00 N ATOM 616 NH2 ARG A 46 3.386 8.082 1.031 1.00 1.00 N ATOM 0 H ARG A 46 9.296 3.880 0.465 1.00 1.00 H new ATOM 0 HA ARG A 46 7.928 5.088 -1.829 1.00 1.00 H new ATOM 0 HB2 ARG A 46 7.379 6.194 0.537 1.00 1.00 H new ATOM 0 HB3 ARG A 46 8.974 6.893 0.347 1.00 1.00 H new ATOM 0 HG2 ARG A 46 8.367 8.008 -1.698 1.00 1.00 H new ATOM 0 HG3 ARG A 46 6.915 7.045 -1.888 1.00 1.00 H new ATOM 0 HD2 ARG A 46 7.278 8.843 0.541 1.00 1.00 H new ATOM 0 HD3 ARG A 46 6.676 9.492 -0.972 1.00 1.00 H new ATOM 0 HE ARG A 46 5.076 7.247 -0.583 1.00 1.00 H new ATOM 0 HH11 ARG A 46 5.924 10.042 1.473 1.00 1.00 H new ATOM 0 HH12 ARG A 46 4.367 10.047 2.309 1.00 1.00 H new ATOM 0 HH21 ARG A 46 3.087 7.289 0.463 1.00 1.00 H new ATOM 0 HH22 ARG A 46 2.755 8.476 1.729 1.00 1.00 H new ATOM 629 N ILE A 47 10.139 5.916 -2.679 1.00 1.00 N ATOM 630 CA ILE A 47 11.445 6.211 -3.246 1.00 1.00 C ATOM 631 C ILE A 47 11.822 7.658 -2.920 1.00 1.00 C ATOM 632 O ILE A 47 10.999 8.562 -3.053 1.00 1.00 O ATOM 633 CB ILE A 47 11.463 5.892 -4.742 1.00 1.00 C ATOM 634 CG1 ILE A 47 10.813 4.536 -5.022 1.00 1.00 C ATOM 635 CG2 ILE A 47 12.885 5.972 -5.302 1.00 1.00 C ATOM 636 CD1 ILE A 47 11.461 3.433 -4.183 1.00 1.00 C ATOM 0 H ILE A 47 9.352 6.111 -3.297 1.00 1.00 H new ATOM 0 HA ILE A 47 12.208 5.574 -2.799 1.00 1.00 H new ATOM 0 HB ILE A 47 10.870 6.646 -5.259 1.00 1.00 H new ATOM 0 HG12 ILE A 47 9.747 4.587 -4.801 1.00 1.00 H new ATOM 0 HG13 ILE A 47 10.907 4.295 -6.081 1.00 1.00 H new ATOM 0 HG21 ILE A 47 12.870 5.741 -6.367 1.00 1.00 H new ATOM 0 HG22 ILE A 47 13.278 6.978 -5.154 1.00 1.00 H new ATOM 0 HG23 ILE A 47 13.521 5.254 -4.784 1.00 1.00 H new ATOM 0 HD11 ILE A 47 10.980 2.480 -4.402 1.00 1.00 H new ATOM 0 HD12 ILE A 47 12.522 3.368 -4.424 1.00 1.00 H new ATOM 0 HD13 ILE A 47 11.343 3.664 -3.124 1.00 1.00 H new ATOM 648 N PRO A 48 13.100 7.835 -2.489 1.00 1.00 N ATOM 649 CA PRO A 48 13.648 9.168 -2.302 1.00 1.00 C ATOM 650 C PRO A 48 13.975 9.819 -3.647 1.00 1.00 C ATOM 651 O PRO A 48 14.188 9.127 -4.642 1.00 1.00 O ATOM 652 CB PRO A 48 14.874 8.969 -1.425 1.00 1.00 C ATOM 653 CG PRO A 48 15.232 7.496 -1.537 1.00 1.00 C ATOM 654 CD PRO A 48 14.052 6.776 -2.169 1.00 1.00 C ATOM 0 HA PRO A 48 12.942 9.851 -1.829 1.00 1.00 H new ATOM 0 HB2 PRO A 48 15.699 9.598 -1.759 1.00 1.00 H new ATOM 0 HB3 PRO A 48 14.663 9.242 -0.391 1.00 1.00 H new ATOM 0 HG2 PRO A 48 16.128 7.366 -2.144 1.00 1.00 H new ATOM 0 HG3 PRO A 48 15.450 7.080 -0.553 1.00 1.00 H new ATOM 0 HD2 PRO A 48 14.354 6.231 -3.064 1.00 1.00 H new ATOM 0 HD3 PRO A 48 13.619 6.048 -1.483 1.00 1.00 H new ATOM 662 N ARG A 49 14.004 11.144 -3.636 1.00 1.00 N ATOM 663 CA ARG A 49 14.209 11.899 -4.860 1.00 1.00 C ATOM 664 C ARG A 49 14.997 13.178 -4.569 1.00 1.00 C ATOM 665 O ARG A 49 14.843 14.178 -5.268 1.00 1.00 O ATOM 666 CB ARG A 49 12.874 12.267 -5.511 1.00 1.00 C ATOM 667 CG ARG A 49 12.030 13.136 -4.577 1.00 1.00 C ATOM 668 CD ARG A 49 10.589 13.238 -5.078 1.00 1.00 C ATOM 669 NE ARG A 49 10.558 13.891 -6.406 1.00 1.00 N ATOM 670 CZ ARG A 49 10.635 15.224 -6.597 1.00 1.00 C ATOM 671 NH1 ARG A 49 10.777 16.059 -5.544 1.00 1.00 N ATOM 672 NH2 ARG A 49 10.568 15.701 -7.825 1.00 1.00 N ATOM 0 H ARG A 49 13.889 11.714 -2.798 1.00 1.00 H new ATOM 0 HA ARG A 49 14.773 11.269 -5.547 1.00 1.00 H new ATOM 0 HB2 ARG A 49 13.055 12.800 -6.444 1.00 1.00 H new ATOM 0 HB3 ARG A 49 12.326 11.359 -5.763 1.00 1.00 H new ATOM 0 HG2 ARG A 49 12.041 12.713 -3.572 1.00 1.00 H new ATOM 0 HG3 ARG A 49 12.466 14.132 -4.508 1.00 1.00 H new ATOM 0 HD2 ARG A 49 10.147 12.244 -5.142 1.00 1.00 H new ATOM 0 HD3 ARG A 49 9.989 13.809 -4.369 1.00 1.00 H new ATOM 0 HE ARG A 49 10.473 13.295 -7.229 1.00 1.00 H new ATOM 0 HH11 ARG A 49 10.827 15.682 -4.597 1.00 1.00 H new ATOM 0 HH12 ARG A 49 10.835 17.066 -5.696 1.00 1.00 H new ATOM 0 HH21 ARG A 49 10.459 15.064 -8.614 1.00 1.00 H new ATOM 0 HH22 ARG A 49 10.625 16.707 -7.985 1.00 1.00 H new ATOM 685 N GLY A 50 15.823 13.104 -3.535 1.00 1.00 N ATOM 686 CA GLY A 50 16.623 14.248 -3.134 1.00 1.00 C ATOM 687 C GLY A 50 17.649 13.854 -2.070 1.00 1.00 C ATOM 688 O GLY A 50 18.378 12.877 -2.237 1.00 1.00 O ATOM 0 H GLY A 50 15.955 12.270 -2.963 1.00 1.00 H new ATOM 0 HA2 GLY A 50 17.135 14.660 -4.003 1.00 1.00 H new ATOM 0 HA3 GLY A 50 15.973 15.032 -2.745 1.00 1.00 H new ATOM 692 N ASP A 51 17.672 14.634 -0.999 1.00 1.00 N ATOM 693 CA ASP A 51 18.601 14.381 0.090 1.00 1.00 C ATOM 694 C ASP A 51 17.855 13.714 1.247 1.00 1.00 C ATOM 695 O ASP A 51 18.375 13.630 2.359 1.00 1.00 O ATOM 696 CB ASP A 51 19.209 15.687 0.609 1.00 1.00 C ATOM 697 CG ASP A 51 20.552 15.536 1.325 1.00 1.00 C ATOM 698 OD1 ASP A 51 20.472 15.298 2.590 1.00 1.00 O ATOM 699 OD2 ASP A 51 21.621 15.638 0.703 1.00 1.00 O ATOM 0 H ASP A 51 17.063 15.441 -0.862 1.00 1.00 H new ATOM 0 HA ASP A 51 19.396 13.737 -0.287 1.00 1.00 H new ATOM 0 HB2 ASP A 51 19.337 16.369 -0.231 1.00 1.00 H new ATOM 0 HB3 ASP A 51 18.500 16.153 1.293 1.00 1.00 H new ATOM 704 N MET A 52 16.650 13.254 0.946 1.00 1.00 N ATOM 705 CA MET A 52 15.813 12.630 1.955 1.00 1.00 C ATOM 706 C MET A 52 16.039 11.117 1.997 1.00 1.00 C ATOM 707 O MET A 52 16.478 10.525 1.012 1.00 1.00 O ATOM 708 CB MET A 52 14.342 12.918 1.649 1.00 1.00 C ATOM 709 CG MET A 52 13.795 11.935 0.611 1.00 1.00 C ATOM 710 SD MET A 52 12.306 12.589 -0.123 1.00 1.00 S ATOM 711 CE MET A 52 11.148 12.283 1.198 1.00 1.00 C ATOM 0 H MET A 52 16.233 13.301 0.016 1.00 1.00 H new ATOM 0 HA MET A 52 16.079 13.045 2.927 1.00 1.00 H new ATOM 0 HB2 MET A 52 13.756 12.848 2.565 1.00 1.00 H new ATOM 0 HB3 MET A 52 14.237 13.938 1.280 1.00 1.00 H new ATOM 0 HG2 MET A 52 14.543 11.756 -0.162 1.00 1.00 H new ATOM 0 HG3 MET A 52 13.587 10.974 1.082 1.00 1.00 H new ATOM 0 HE1 MET A 52 10.344 11.642 0.836 1.00 1.00 H new ATOM 0 HE2 MET A 52 11.661 11.791 2.025 1.00 1.00 H new ATOM 0 HE3 MET A 52 10.730 13.229 1.542 1.00 1.00 H new ATOM 721 N PRO A 53 15.722 10.520 3.177 1.00 1.00 N ATOM 722 CA PRO A 53 15.904 9.091 3.365 1.00 1.00 C ATOM 723 C PRO A 53 14.818 8.299 2.633 1.00 1.00 C ATOM 724 O PRO A 53 13.711 8.795 2.434 1.00 1.00 O ATOM 725 CB PRO A 53 15.875 8.887 4.871 1.00 1.00 C ATOM 726 CG PRO A 53 15.217 10.129 5.449 1.00 1.00 C ATOM 727 CD PRO A 53 15.184 11.188 4.359 1.00 1.00 C ATOM 0 HA PRO A 53 16.841 8.727 2.945 1.00 1.00 H new ATOM 0 HB2 PRO A 53 15.313 7.990 5.133 1.00 1.00 H new ATOM 0 HB3 PRO A 53 16.882 8.759 5.267 1.00 1.00 H new ATOM 0 HG2 PRO A 53 14.207 9.902 5.792 1.00 1.00 H new ATOM 0 HG3 PRO A 53 15.774 10.489 6.314 1.00 1.00 H new ATOM 0 HD2 PRO A 53 14.169 11.545 4.184 1.00 1.00 H new ATOM 0 HD3 PRO A 53 15.785 12.056 4.631 1.00 1.00 H new ATOM 735 N ASP A 54 15.176 7.081 2.252 1.00 1.00 N ATOM 736 CA ASP A 54 14.187 6.125 1.783 1.00 1.00 C ATOM 737 C ASP A 54 13.187 5.840 2.905 1.00 1.00 C ATOM 738 O ASP A 54 13.571 5.391 3.984 1.00 1.00 O ATOM 739 CB ASP A 54 14.845 4.802 1.389 1.00 1.00 C ATOM 740 CG ASP A 54 15.795 4.214 2.436 1.00 1.00 C ATOM 741 OD1 ASP A 54 15.237 3.442 3.305 1.00 1.00 O ATOM 742 OD2 ASP A 54 17.006 4.482 2.421 1.00 1.00 O ATOM 0 H ASP A 54 16.135 6.735 2.259 1.00 1.00 H new ATOM 0 HA ASP A 54 13.689 6.554 0.913 1.00 1.00 H new ATOM 0 HB2 ASP A 54 14.062 4.073 1.180 1.00 1.00 H new ATOM 0 HB3 ASP A 54 15.398 4.951 0.462 1.00 1.00 H new ATOM 747 N ASP A 55 11.924 6.112 2.613 1.00 1.00 N ATOM 748 CA ASP A 55 10.866 5.892 3.583 1.00 1.00 C ATOM 749 C ASP A 55 10.533 4.399 3.637 1.00 1.00 C ATOM 750 O ASP A 55 10.429 3.744 2.601 1.00 1.00 O ATOM 751 CB ASP A 55 9.593 6.646 3.193 1.00 1.00 C ATOM 752 CG ASP A 55 8.575 6.824 4.320 1.00 1.00 C ATOM 753 OD1 ASP A 55 8.709 6.006 5.309 1.00 1.00 O ATOM 754 OD2 ASP A 55 7.700 7.700 4.258 1.00 1.00 O ATOM 0 H ASP A 55 11.609 6.483 1.717 1.00 1.00 H new ATOM 0 HA ASP A 55 11.216 6.253 4.550 1.00 1.00 H new ATOM 0 HB2 ASP A 55 9.873 7.630 2.818 1.00 1.00 H new ATOM 0 HB3 ASP A 55 9.113 6.116 2.370 1.00 1.00 H new ATOM 759 N ARG A 56 10.375 3.904 4.857 1.00 1.00 N ATOM 760 CA ARG A 56 10.296 2.471 5.078 1.00 1.00 C ATOM 761 C ARG A 56 8.940 2.101 5.682 1.00 1.00 C ATOM 762 O ARG A 56 8.273 2.943 6.282 1.00 1.00 O ATOM 763 CB ARG A 56 11.409 1.996 6.014 1.00 1.00 C ATOM 764 CG ARG A 56 12.787 2.232 5.390 1.00 1.00 C ATOM 765 CD ARG A 56 13.902 1.929 6.393 1.00 1.00 C ATOM 766 NE ARG A 56 15.223 2.129 5.757 1.00 1.00 N ATOM 767 CZ ARG A 56 16.402 1.904 6.375 1.00 1.00 C ATOM 768 NH1 ARG A 56 16.435 1.502 7.663 1.00 1.00 N ATOM 769 NH2 ARG A 56 17.522 2.082 5.700 1.00 1.00 N ATOM 0 H ARG A 56 10.300 4.471 5.702 1.00 1.00 H new ATOM 0 HA ARG A 56 10.414 1.980 4.112 1.00 1.00 H new ATOM 0 HB2 ARG A 56 11.341 2.525 6.964 1.00 1.00 H new ATOM 0 HB3 ARG A 56 11.280 0.935 6.230 1.00 1.00 H new ATOM 0 HG2 ARG A 56 12.904 1.601 4.509 1.00 1.00 H new ATOM 0 HG3 ARG A 56 12.866 3.266 5.054 1.00 1.00 H new ATOM 0 HD2 ARG A 56 13.806 2.578 7.263 1.00 1.00 H new ATOM 0 HD3 ARG A 56 13.813 0.903 6.750 1.00 1.00 H new ATOM 0 HE ARG A 56 15.244 2.457 4.792 1.00 1.00 H new ATOM 0 HH11 ARG A 56 15.565 1.366 8.177 1.00 1.00 H new ATOM 0 HH12 ARG A 56 17.330 1.334 8.122 1.00 1.00 H new ATOM 0 HH21 ARG A 56 17.488 2.385 4.727 1.00 1.00 H new ATOM 0 HH22 ARG A 56 18.421 1.917 6.152 1.00 1.00 H new ATOM 782 N CYS A 57 8.571 0.841 5.503 1.00 1.00 N ATOM 783 CA CYS A 57 7.437 0.283 6.219 1.00 1.00 C ATOM 784 C CYS A 57 7.774 0.264 7.712 1.00 1.00 C ATOM 785 O CYS A 57 8.894 -0.070 8.094 1.00 1.00 O ATOM 786 CB CYS A 57 7.068 -1.108 5.699 1.00 1.00 C ATOM 787 SG CYS A 57 6.020 -1.111 4.198 1.00 1.00 S ATOM 0 H CYS A 57 9.038 0.190 4.872 1.00 1.00 H new ATOM 0 HA CYS A 57 6.557 0.905 6.054 1.00 1.00 H new ATOM 0 HB2 CYS A 57 7.986 -1.656 5.486 1.00 1.00 H new ATOM 0 HB3 CYS A 57 6.549 -1.650 6.489 1.00 1.00 H new ATOM 792 N THR A 58 6.783 0.624 8.513 1.00 1.00 N ATOM 793 CA THR A 58 6.911 0.513 9.957 1.00 1.00 C ATOM 794 C THR A 58 6.647 -0.927 10.405 1.00 1.00 C ATOM 795 O THR A 58 7.185 -1.374 11.416 1.00 1.00 O ATOM 796 CB THR A 58 5.964 1.531 10.595 1.00 1.00 C ATOM 797 OG1 THR A 58 4.769 1.425 9.826 1.00 1.00 O ATOM 798 CG2 THR A 58 6.422 2.975 10.375 1.00 1.00 C ATOM 0 H THR A 58 5.888 0.993 8.191 1.00 1.00 H new ATOM 0 HA THR A 58 7.925 0.742 10.284 1.00 1.00 H new ATOM 0 HB THR A 58 5.887 1.333 11.664 1.00 1.00 H new ATOM 0 HG1 THR A 58 4.073 1.989 10.223 1.00 1.00 H new ATOM 0 HG21 THR A 58 5.715 3.657 10.848 1.00 1.00 H new ATOM 0 HG22 THR A 58 7.410 3.114 10.814 1.00 1.00 H new ATOM 0 HG23 THR A 58 6.468 3.183 9.306 1.00 1.00 H new ATOM 806 N GLY A 59 5.819 -1.612 9.630 1.00 1.00 N ATOM 807 CA GLY A 59 5.276 -2.889 10.060 1.00 1.00 C ATOM 808 C GLY A 59 4.043 -2.692 10.945 1.00 1.00 C ATOM 809 O GLY A 59 3.518 -3.652 11.506 1.00 1.00 O ATOM 0 H GLY A 59 5.511 -1.307 8.707 1.00 1.00 H new ATOM 0 HA2 GLY A 59 5.010 -3.487 9.188 1.00 1.00 H new ATOM 0 HA3 GLY A 59 6.036 -3.445 10.608 1.00 1.00 H new ATOM 813 N GLN A 60 3.617 -1.441 11.040 1.00 1.00 N ATOM 814 CA GLN A 60 2.433 -1.110 11.815 1.00 1.00 C ATOM 815 C GLN A 60 1.537 -0.149 11.032 1.00 1.00 C ATOM 816 O GLN A 60 0.712 0.552 11.616 1.00 1.00 O ATOM 817 CB GLN A 60 2.815 -0.519 13.174 1.00 1.00 C ATOM 818 CG GLN A 60 3.229 -1.619 14.154 1.00 1.00 C ATOM 819 CD GLN A 60 3.562 -1.033 15.528 1.00 1.00 C ATOM 820 OE1 GLN A 60 4.710 -0.809 15.874 1.00 1.00 O ATOM 821 NE2 GLN A 60 2.495 -0.796 16.287 1.00 1.00 N ATOM 0 H GLN A 60 4.071 -0.644 10.593 1.00 1.00 H new ATOM 0 HA GLN A 60 1.875 -2.028 11.998 1.00 1.00 H new ATOM 0 HB2 GLN A 60 3.634 0.189 13.049 1.00 1.00 H new ATOM 0 HB3 GLN A 60 1.972 0.038 13.582 1.00 1.00 H new ATOM 0 HG2 GLN A 60 2.423 -2.347 14.251 1.00 1.00 H new ATOM 0 HG3 GLN A 60 4.095 -2.152 13.763 1.00 1.00 H new ATOM 0 HE21 GLN A 60 1.561 -1.007 15.935 1.00 1.00 H new ATOM 0 HE22 GLN A 60 2.611 -0.403 17.221 1.00 1.00 H new ATOM 830 N SER A 61 1.727 -0.149 9.721 1.00 1.00 N ATOM 831 CA SER A 61 1.044 0.806 8.865 1.00 1.00 C ATOM 832 C SER A 61 0.806 0.194 7.483 1.00 1.00 C ATOM 833 O SER A 61 1.653 -0.535 6.969 1.00 1.00 O ATOM 834 CB SER A 61 1.843 2.104 8.741 1.00 1.00 C ATOM 835 OG SER A 61 2.382 2.521 9.992 1.00 1.00 O ATOM 0 H SER A 61 2.345 -0.796 9.230 1.00 1.00 H new ATOM 0 HA SER A 61 0.082 1.045 9.319 1.00 1.00 H new ATOM 0 HB2 SER A 61 2.654 1.964 8.026 1.00 1.00 H new ATOM 0 HB3 SER A 61 1.200 2.889 8.344 1.00 1.00 H new ATOM 0 HG SER A 61 2.873 3.361 9.873 1.00 1.00 H new ATOM 841 N ALA A 62 -0.350 0.512 6.921 1.00 1.00 N ATOM 842 CA ALA A 62 -0.633 0.161 5.540 1.00 1.00 C ATOM 843 C ALA A 62 -0.162 1.292 4.623 1.00 1.00 C ATOM 844 O ALA A 62 0.096 1.070 3.441 1.00 1.00 O ATOM 845 CB ALA A 62 -2.126 -0.133 5.383 1.00 1.00 C ATOM 0 H ALA A 62 -1.102 1.009 7.397 1.00 1.00 H new ATOM 0 HA ALA A 62 -0.091 -0.741 5.255 1.00 1.00 H new ATOM 0 HB1 ALA A 62 -2.338 -0.396 4.347 1.00 1.00 H new ATOM 0 HB2 ALA A 62 -2.404 -0.963 6.032 1.00 1.00 H new ATOM 0 HB3 ALA A 62 -2.702 0.751 5.658 1.00 1.00 H new ATOM 851 N ASP A 63 -0.065 2.478 5.203 1.00 1.00 N ATOM 852 CA ASP A 63 0.435 3.631 4.472 1.00 1.00 C ATOM 853 C ASP A 63 1.944 3.753 4.688 1.00 1.00 C ATOM 854 O ASP A 63 2.485 3.195 5.641 1.00 1.00 O ATOM 855 CB ASP A 63 -0.220 4.923 4.965 1.00 1.00 C ATOM 856 CG ASP A 63 0.000 5.233 6.448 1.00 1.00 C ATOM 857 OD1 ASP A 63 -0.780 4.602 7.258 1.00 1.00 O ATOM 858 OD2 ASP A 63 0.872 6.037 6.809 1.00 1.00 O ATOM 0 H ASP A 63 -0.324 2.667 6.171 1.00 1.00 H new ATOM 0 HA ASP A 63 0.201 3.488 3.417 1.00 1.00 H new ATOM 0 HB2 ASP A 63 0.163 5.755 4.374 1.00 1.00 H new ATOM 0 HB3 ASP A 63 -1.292 4.865 4.776 1.00 1.00 H new ATOM 863 N CYS A 64 2.581 4.487 3.787 1.00 1.00 N ATOM 864 CA CYS A 64 3.941 4.942 4.020 1.00 1.00 C ATOM 865 C CYS A 64 3.883 6.226 4.848 1.00 1.00 C ATOM 866 O CYS A 64 3.378 7.247 4.383 1.00 1.00 O ATOM 867 CB CYS A 64 4.703 5.143 2.708 1.00 1.00 C ATOM 868 SG CYS A 64 6.525 5.076 2.860 1.00 1.00 S ATOM 0 H CYS A 64 2.181 4.778 2.895 1.00 1.00 H new ATOM 0 HA CYS A 64 4.492 4.180 4.571 1.00 1.00 H new ATOM 0 HB2 CYS A 64 4.384 4.380 1.998 1.00 1.00 H new ATOM 0 HB3 CYS A 64 4.423 6.108 2.286 1.00 1.00 H new ATOM 873 N PRO A 65 4.421 6.133 6.094 1.00 1.00 N ATOM 874 CA PRO A 65 4.360 7.248 7.022 1.00 1.00 C ATOM 875 C PRO A 65 5.362 8.340 6.634 1.00 1.00 C ATOM 876 O PRO A 65 5.000 9.313 5.976 1.00 1.00 O ATOM 877 CB PRO A 65 4.642 6.643 8.386 1.00 1.00 C ATOM 878 CG PRO A 65 5.306 5.301 8.117 1.00 1.00 C ATOM 879 CD PRO A 65 5.099 4.965 6.649 1.00 1.00 C ATOM 0 HA PRO A 65 3.391 7.747 7.016 1.00 1.00 H new ATOM 0 HB2 PRO A 65 5.293 7.290 8.973 1.00 1.00 H new ATOM 0 HB3 PRO A 65 3.721 6.516 8.955 1.00 1.00 H new ATOM 0 HG2 PRO A 65 6.369 5.347 8.352 1.00 1.00 H new ATOM 0 HG3 PRO A 65 4.873 4.527 8.751 1.00 1.00 H new ATOM 0 HD2 PRO A 65 6.049 4.783 6.147 1.00 1.00 H new ATOM 0 HD3 PRO A 65 4.497 4.064 6.530 1.00 1.00 H new ATOM 887 N ARG A 66 6.600 8.139 7.059 1.00 1.00 N ATOM 888 CA ARG A 66 7.603 9.185 6.961 1.00 1.00 C ATOM 889 C ARG A 66 9.006 8.574 6.926 1.00 1.00 C ATOM 890 O ARG A 66 9.786 8.855 6.018 1.00 1.00 O ATOM 891 CB ARG A 66 7.506 10.155 8.139 1.00 1.00 C ATOM 892 CG ARG A 66 8.481 11.322 7.973 1.00 1.00 C ATOM 893 CD ARG A 66 8.339 12.324 9.121 1.00 1.00 C ATOM 894 NE ARG A 66 7.020 12.991 9.050 1.00 1.00 N ATOM 895 CZ ARG A 66 6.739 14.028 8.234 1.00 1.00 C ATOM 896 NH1 ARG A 66 7.671 14.497 7.376 1.00 1.00 N ATOM 897 NH2 ARG A 66 5.541 14.579 8.288 1.00 1.00 N ATOM 0 H ARG A 66 6.931 7.267 7.472 1.00 1.00 H new ATOM 0 HA ARG A 66 7.419 9.734 6.038 1.00 1.00 H new ATOM 0 HB2 ARG A 66 6.488 10.536 8.217 1.00 1.00 H new ATOM 0 HB3 ARG A 66 7.721 9.627 9.068 1.00 1.00 H new ATOM 0 HG2 ARG A 66 9.503 10.945 7.940 1.00 1.00 H new ATOM 0 HG3 ARG A 66 8.295 11.823 7.023 1.00 1.00 H new ATOM 0 HD2 ARG A 66 8.446 11.812 10.077 1.00 1.00 H new ATOM 0 HD3 ARG A 66 9.135 13.067 9.067 1.00 1.00 H new ATOM 0 HE ARG A 66 6.276 12.645 9.656 1.00 1.00 H new ATOM 0 HH11 ARG A 66 8.595 14.067 7.342 1.00 1.00 H new ATOM 0 HH12 ARG A 66 7.451 15.281 6.762 1.00 1.00 H new ATOM 0 HH21 ARG A 66 4.843 14.220 8.940 1.00 1.00 H new ATOM 0 HH22 ARG A 66 5.313 15.364 7.678 1.00 1.00 H new ATOM 910 N TYR A 67 9.282 7.752 7.927 1.00 1.00 N ATOM 911 CA TYR A 67 10.515 6.982 7.943 1.00 1.00 C ATOM 912 C TYR A 67 10.447 5.861 8.983 1.00 1.00 C ATOM 913 O TYR A 67 9.666 5.935 9.931 1.00 1.00 O ATOM 914 CB TYR A 67 11.620 7.963 8.339 1.00 1.00 C ATOM 915 CG TYR A 67 13.013 7.335 8.412 1.00 1.00 C ATOM 916 CD1 TYR A 67 13.581 6.781 7.283 1.00 1.00 C ATOM 917 CD2 TYR A 67 13.702 7.321 9.608 1.00 1.00 C ATOM 918 CE1 TYR A 67 14.892 6.190 7.352 1.00 1.00 C ATOM 919 CE2 TYR A 67 15.013 6.729 9.678 1.00 1.00 C ATOM 920 CZ TYR A 67 15.543 6.193 8.546 1.00 1.00 C ATOM 921 OH TYR A 67 16.781 5.634 8.611 1.00 1.00 O ATOM 0 H TYR A 67 8.674 7.602 8.732 1.00 1.00 H new ATOM 0 HA TYR A 67 10.693 6.522 6.971 1.00 1.00 H new ATOM 0 HB2 TYR A 67 11.639 8.782 7.620 1.00 1.00 H new ATOM 0 HB3 TYR A 67 11.377 8.396 9.309 1.00 1.00 H new ATOM 0 HD1 TYR A 67 13.042 6.791 6.347 1.00 1.00 H new ATOM 0 HD2 TYR A 67 13.258 7.754 10.492 1.00 1.00 H new ATOM 0 HE1 TYR A 67 15.348 5.754 6.475 1.00 1.00 H new ATOM 0 HE2 TYR A 67 15.562 6.711 10.608 1.00 1.00 H new ATOM 0 HH TYR A 67 17.126 5.709 9.525 1.00 1.00 H new ATOM 931 N HIS A 68 11.276 4.849 8.771 1.00 1.00 N ATOM 932 CA HIS A 68 11.420 3.783 9.747 1.00 1.00 C ATOM 933 C HIS A 68 10.100 3.018 9.871 1.00 1.00 C ATOM 934 O HIS A 68 9.333 3.048 8.885 1.00 1.00 O ATOM 935 CB HIS A 68 11.914 4.335 11.086 1.00 1.00 C ATOM 936 CG HIS A 68 12.688 3.337 11.914 1.00 1.00 C ATOM 937 ND1 HIS A 68 12.134 2.155 12.374 1.00 1.00 N ATOM 938 CD2 HIS A 68 13.978 3.357 12.358 1.00 1.00 C ATOM 939 CE1 HIS A 68 13.058 1.502 13.064 1.00 1.00 C ATOM 940 NE2 HIS A 68 14.198 2.248 13.053 1.00 1.00 N ATOM 941 OXT HIS A 68 9.890 2.423 10.949 1.00 1.00 O ATOM 0 H HIS A 68 11.855 4.745 7.937 1.00 1.00 H new ATOM 0 HA HIS A 68 12.178 3.077 9.410 1.00 1.00 H new ATOM 0 HB2 HIS A 68 12.545 5.203 10.899 1.00 1.00 H new ATOM 0 HB3 HIS A 68 11.057 4.683 11.662 1.00 1.00 H new ATOM 0 HD1 HIS A 68 11.178 1.840 12.210 1.00 1.00 H new ATOM 0 HD2 HIS A 68 14.697 4.142 12.175 1.00 1.00 H new ATOM 0 HE1 HIS A 68 12.930 0.546 13.550 1.00 1.00 H new