USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 390 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 43 SER OG : rot 172:sc= 1.22 USER MOD Set 1.2: A 47 GLN : amide:sc= 1.03 X(o=2.3,f=1.9) USER MOD Single : A 6 SER OG : rot 26:sc= 0.00835 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.405 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS :FLIP no HE2:sc= 0.308 F(o=-1.4,f=0.31) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.0737 X(o=-0.074,f=0) USER MOD Single : A 49 GLN : amide:sc= -0.096 X(o=-0.096,f=-0.46) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.00212 USER MOD Single : A 54 HIS :FLIP no HE2:sc= -0.631 F(o=-2.5,f=-0.63) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 HIS : no HD1:sc=-0.00416 X(o=-0.0042,f=0) USER MOD ----------------------------------------------------------------- ATOM 74 N SER A 6 1.176 -8.083 8.149 1.00 0.00 N ATOM 75 CA SER A 6 0.402 -8.087 6.916 1.00 0.00 C ATOM 76 C SER A 6 0.043 -6.710 6.385 1.00 0.00 C ATOM 77 O SER A 6 -0.467 -5.857 7.107 1.00 0.00 O ATOM 78 CB SER A 6 -0.950 -8.840 7.039 1.00 0.00 C ATOM 79 OG SER A 6 -0.770 -10.207 7.410 1.00 0.00 O ATOM 0 HA SER A 6 1.085 -8.590 6.232 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.576 -8.343 7.780 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.481 -8.789 6.088 1.00 0.00 H new ATOM 0 HG SER A 6 0.071 -10.304 7.905 1.00 0.00 H new ATOM 85 N ALA A 7 0.265 -6.480 5.083 1.00 0.00 N ATOM 86 CA ALA A 7 -0.066 -5.249 4.419 1.00 0.00 C ATOM 87 C ALA A 7 -0.919 -5.575 3.214 1.00 0.00 C ATOM 88 O ALA A 7 -0.957 -6.705 2.739 1.00 0.00 O ATOM 89 CB ALA A 7 1.249 -4.571 3.986 1.00 0.00 C ATOM 0 H ALA A 7 0.690 -7.171 4.465 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.619 -4.576 5.075 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.025 -3.633 3.479 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.862 -4.371 4.865 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.792 -5.229 3.308 1.00 0.00 H new ATOM 95 N CYS A 8 -1.642 -4.576 2.689 1.00 0.00 N ATOM 96 CA CYS A 8 -2.381 -4.707 1.451 1.00 0.00 C ATOM 97 C CYS A 8 -1.966 -3.607 0.496 1.00 0.00 C ATOM 98 O CYS A 8 -2.045 -2.419 0.793 1.00 0.00 O ATOM 99 CB CYS A 8 -3.907 -4.664 1.675 1.00 0.00 C ATOM 100 SG CYS A 8 -4.867 -4.893 0.144 1.00 0.00 S ATOM 0 H CYS A 8 -1.723 -3.656 3.122 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.145 -5.682 1.024 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.184 -5.440 2.389 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.175 -3.707 2.124 1.00 0.00 H new ATOM 105 N CYS A 9 -1.530 -3.997 -0.715 1.00 0.00 N ATOM 106 CA CYS A 9 -1.053 -3.051 -1.691 1.00 0.00 C ATOM 107 C CYS A 9 -1.591 -3.396 -3.059 1.00 0.00 C ATOM 108 O CYS A 9 -1.218 -4.395 -3.657 1.00 0.00 O ATOM 109 CB CYS A 9 0.488 -3.141 -1.769 1.00 0.00 C ATOM 110 SG CYS A 9 1.296 -2.472 -0.285 1.00 0.00 S ATOM 0 H CYS A 9 -1.505 -4.969 -1.024 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.380 -2.054 -1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.782 -4.182 -1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.837 -2.597 -2.646 1.00 0.00 H new ATOM 115 N ASP A 10 -2.480 -2.553 -3.629 1.00 0.00 N ATOM 116 CA ASP A 10 -3.003 -2.796 -4.965 1.00 0.00 C ATOM 117 C ASP A 10 -1.969 -2.544 -6.060 1.00 0.00 C ATOM 118 O ASP A 10 -2.010 -3.162 -7.119 1.00 0.00 O ATOM 119 CB ASP A 10 -4.269 -1.944 -5.204 1.00 0.00 C ATOM 120 CG ASP A 10 -5.504 -2.813 -5.034 1.00 0.00 C ATOM 121 OD1 ASP A 10 -6.163 -3.278 -5.943 1.00 0.00 O ATOM 122 OD2 ASP A 10 -5.779 -3.129 -3.721 1.00 0.00 O ATOM 0 H ASP A 10 -2.839 -1.711 -3.180 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.263 -3.853 -5.020 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.298 -1.111 -4.501 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.248 -1.515 -6.206 1.00 0.00 H new ATOM 128 N THR A 11 -0.969 -1.700 -5.749 1.00 0.00 N ATOM 129 CA THR A 11 0.127 -1.361 -6.637 1.00 0.00 C ATOM 130 C THR A 11 1.249 -0.852 -5.772 1.00 0.00 C ATOM 131 O THR A 11 1.254 0.262 -5.240 1.00 0.00 O ATOM 132 CB THR A 11 -0.143 -0.242 -7.628 1.00 0.00 C ATOM 133 OG1 THR A 11 -1.207 -0.577 -8.499 1.00 0.00 O ATOM 134 CG2 THR A 11 1.087 -0.003 -8.509 1.00 0.00 C ATOM 0 H THR A 11 -0.911 -1.229 -4.846 1.00 0.00 H new ATOM 0 HA THR A 11 0.329 -2.265 -7.211 1.00 0.00 H new ATOM 0 HB THR A 11 -0.391 0.644 -7.044 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.361 0.161 -9.126 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.879 0.802 -9.214 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.935 0.274 -7.883 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.324 -0.914 -9.058 1.00 0.00 H new ATOM 142 N CYS A 12 2.250 -1.729 -5.613 1.00 0.00 N ATOM 143 CA CYS A 12 3.530 -1.446 -5.009 1.00 0.00 C ATOM 144 C CYS A 12 4.448 -0.795 -6.026 1.00 0.00 C ATOM 145 O CYS A 12 4.834 -1.410 -7.019 1.00 0.00 O ATOM 146 CB CYS A 12 4.168 -2.743 -4.449 1.00 0.00 C ATOM 147 SG CYS A 12 5.772 -2.474 -3.636 1.00 0.00 S ATOM 0 H CYS A 12 2.171 -2.698 -5.922 1.00 0.00 H new ATOM 0 HA CYS A 12 3.382 -0.757 -4.178 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.480 -3.197 -3.736 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.298 -3.455 -5.264 1.00 0.00 H new ATOM 152 N LEU A 13 4.801 0.482 -5.817 1.00 0.00 N ATOM 153 CA LEU A 13 5.924 1.091 -6.484 1.00 0.00 C ATOM 154 C LEU A 13 7.197 0.787 -5.726 1.00 0.00 C ATOM 155 O LEU A 13 7.235 0.778 -4.495 1.00 0.00 O ATOM 156 CB LEU A 13 5.681 2.607 -6.633 1.00 0.00 C ATOM 157 CG LEU A 13 6.742 3.413 -7.409 1.00 0.00 C ATOM 158 CD1 LEU A 13 6.045 4.515 -8.211 1.00 0.00 C ATOM 159 CD2 LEU A 13 7.797 4.055 -6.494 1.00 0.00 C ATOM 0 H LEU A 13 4.307 1.107 -5.180 1.00 0.00 H new ATOM 0 HA LEU A 13 6.034 0.676 -7.486 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.720 2.749 -7.127 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.593 3.036 -5.635 1.00 0.00 H new ATOM 0 HG LEU A 13 7.262 2.713 -8.063 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.789 5.090 -8.763 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.341 4.065 -8.911 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.508 5.176 -7.531 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.515 4.608 -7.099 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.308 4.736 -5.797 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.317 3.276 -5.936 1.00 0.00 H new ATOM 171 N CYS A 14 8.293 0.620 -6.466 1.00 0.00 N ATOM 172 CA CYS A 14 9.603 0.417 -5.931 1.00 0.00 C ATOM 173 C CYS A 14 10.560 1.090 -6.865 1.00 0.00 C ATOM 174 O CYS A 14 10.362 1.184 -8.078 1.00 0.00 O ATOM 175 CB CYS A 14 10.002 -1.073 -5.818 1.00 0.00 C ATOM 176 SG CYS A 14 9.313 -1.932 -4.366 1.00 0.00 S ATOM 0 H CYS A 14 8.273 0.626 -7.486 1.00 0.00 H new ATOM 0 HA CYS A 14 9.624 0.823 -4.920 1.00 0.00 H new ATOM 0 HB2 CYS A 14 9.677 -1.592 -6.720 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.089 -1.143 -5.784 1.00 0.00 H new ATOM 181 N THR A 15 11.607 1.660 -6.265 1.00 0.00 N ATOM 182 CA THR A 15 12.615 2.406 -6.985 1.00 0.00 C ATOM 183 C THR A 15 13.715 1.514 -7.494 1.00 0.00 C ATOM 184 O THR A 15 14.056 0.488 -6.911 1.00 0.00 O ATOM 185 CB THR A 15 13.245 3.521 -6.161 1.00 0.00 C ATOM 186 OG1 THR A 15 13.885 3.053 -4.975 1.00 0.00 O ATOM 187 CG2 THR A 15 12.141 4.489 -5.721 1.00 0.00 C ATOM 0 H THR A 15 11.771 1.611 -5.259 1.00 0.00 H new ATOM 0 HA THR A 15 12.081 2.856 -7.822 1.00 0.00 H new ATOM 0 HB THR A 15 13.997 3.991 -6.794 1.00 0.00 H new ATOM 0 HG1 THR A 15 14.271 3.812 -4.490 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.577 5.294 -5.129 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.653 4.909 -6.601 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.406 3.954 -5.120 1.00 0.00 H new ATOM 195 N ARG A 16 14.341 1.930 -8.605 1.00 0.00 N ATOM 196 CA ARG A 16 15.564 1.347 -9.130 1.00 0.00 C ATOM 197 C ARG A 16 16.799 1.887 -8.418 1.00 0.00 C ATOM 198 O ARG A 16 17.928 1.730 -8.873 1.00 0.00 O ATOM 199 CB ARG A 16 15.654 1.594 -10.654 1.00 0.00 C ATOM 200 CG ARG A 16 14.478 0.969 -11.421 1.00 0.00 C ATOM 201 CD ARG A 16 14.521 1.212 -12.935 1.00 0.00 C ATOM 202 NE ARG A 16 13.331 0.524 -13.538 1.00 0.00 N ATOM 203 CZ ARG A 16 12.086 1.085 -13.584 1.00 0.00 C ATOM 204 NH1 ARG A 16 11.876 2.392 -13.259 1.00 0.00 N ATOM 205 NH2 ARG A 16 11.026 0.316 -13.969 1.00 0.00 N ATOM 0 H ARG A 16 13.993 2.703 -9.172 1.00 0.00 H new ATOM 0 HA ARG A 16 15.533 0.273 -8.946 1.00 0.00 H new ATOM 0 HB2 ARG A 16 15.679 2.667 -10.844 1.00 0.00 H new ATOM 0 HB3 ARG A 16 16.590 1.182 -11.031 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.467 -0.105 -11.236 1.00 0.00 H new ATOM 0 HG3 ARG A 16 13.545 1.370 -11.025 1.00 0.00 H new ATOM 0 HD2 ARG A 16 14.497 2.280 -13.152 1.00 0.00 H new ATOM 0 HD3 ARG A 16 15.446 0.821 -13.360 1.00 0.00 H new ATOM 0 HE ARG A 16 13.458 -0.408 -13.933 1.00 0.00 H new ATOM 0 HH11 ARG A 16 12.660 2.978 -12.972 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.935 2.784 -13.303 1.00 0.00 H new ATOM 0 HH21 ARG A 16 11.170 -0.663 -14.217 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.090 0.720 -14.008 1.00 0.00 H new ATOM 219 N SER A 17 16.586 2.598 -7.295 1.00 0.00 N ATOM 220 CA SER A 17 17.598 3.241 -6.466 1.00 0.00 C ATOM 221 C SER A 17 18.585 2.282 -5.816 1.00 0.00 C ATOM 222 O SER A 17 18.568 1.062 -5.983 1.00 0.00 O ATOM 223 CB SER A 17 16.985 4.180 -5.380 1.00 0.00 C ATOM 224 OG SER A 17 17.906 5.146 -4.870 1.00 0.00 O ATOM 0 H SER A 17 15.645 2.742 -6.929 1.00 0.00 H new ATOM 0 HA SER A 17 18.161 3.844 -7.178 1.00 0.00 H new ATOM 0 HB2 SER A 17 16.126 4.699 -5.804 1.00 0.00 H new ATOM 0 HB3 SER A 17 16.615 3.573 -4.554 1.00 0.00 H new ATOM 0 HG SER A 17 17.459 5.701 -4.197 1.00 0.00 H new ATOM 230 N GLN A 18 19.471 2.846 -5.001 1.00 0.00 N ATOM 231 CA GLN A 18 20.572 2.157 -4.404 1.00 0.00 C ATOM 232 C GLN A 18 20.987 2.896 -3.135 1.00 0.00 C ATOM 233 O GLN A 18 21.699 3.900 -3.216 1.00 0.00 O ATOM 234 CB GLN A 18 21.739 2.137 -5.414 1.00 0.00 C ATOM 235 CG GLN A 18 22.893 1.222 -4.970 1.00 0.00 C ATOM 236 CD GLN A 18 24.132 1.444 -5.823 1.00 0.00 C ATOM 237 OE1 GLN A 18 24.155 1.180 -7.030 1.00 0.00 O ATOM 238 NE2 GLN A 18 25.209 1.956 -5.193 1.00 0.00 N ATOM 0 H GLN A 18 19.426 3.831 -4.739 1.00 0.00 H new ATOM 0 HA GLN A 18 20.296 1.135 -4.146 1.00 0.00 H new ATOM 0 HB2 GLN A 18 21.369 1.804 -6.384 1.00 0.00 H new ATOM 0 HB3 GLN A 18 22.116 3.151 -5.548 1.00 0.00 H new ATOM 0 HG2 GLN A 18 23.130 1.413 -3.923 1.00 0.00 H new ATOM 0 HG3 GLN A 18 22.582 0.180 -5.041 1.00 0.00 H new ATOM 0 HE21 GLN A 18 25.165 2.165 -4.196 1.00 0.00 H new ATOM 0 HE22 GLN A 18 26.068 2.134 -5.714 1.00 0.00 H new ATOM 247 N PRO A 19 20.584 2.483 -1.937 1.00 0.00 N ATOM 248 CA PRO A 19 19.704 1.355 -1.632 1.00 0.00 C ATOM 249 C PRO A 19 18.252 1.630 -2.023 1.00 0.00 C ATOM 250 O PRO A 19 17.890 2.803 -2.157 1.00 0.00 O ATOM 251 CB PRO A 19 19.862 1.209 -0.109 1.00 0.00 C ATOM 252 CG PRO A 19 20.139 2.627 0.384 1.00 0.00 C ATOM 253 CD PRO A 19 20.983 3.220 -0.740 1.00 0.00 C ATOM 0 HA PRO A 19 19.963 0.453 -2.186 1.00 0.00 H new ATOM 0 HB2 PRO A 19 18.960 0.800 0.346 1.00 0.00 H new ATOM 0 HB3 PRO A 19 20.680 0.534 0.142 1.00 0.00 H new ATOM 0 HG2 PRO A 19 19.218 3.189 0.537 1.00 0.00 H new ATOM 0 HG3 PRO A 19 20.674 2.627 1.334 1.00 0.00 H new ATOM 0 HD2 PRO A 19 20.797 4.288 -0.853 1.00 0.00 H new ATOM 0 HD3 PRO A 19 22.048 3.102 -0.539 1.00 0.00 H new ATOM 261 N PRO A 20 17.415 0.628 -2.260 1.00 0.00 N ATOM 262 CA PRO A 20 16.081 0.811 -2.812 1.00 0.00 C ATOM 263 C PRO A 20 15.087 1.330 -1.797 1.00 0.00 C ATOM 264 O PRO A 20 15.381 1.444 -0.604 1.00 0.00 O ATOM 265 CB PRO A 20 15.708 -0.605 -3.274 1.00 0.00 C ATOM 266 CG PRO A 20 16.396 -1.509 -2.257 1.00 0.00 C ATOM 267 CD PRO A 20 17.717 -0.786 -2.011 1.00 0.00 C ATOM 0 HA PRO A 20 16.063 1.558 -3.606 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.628 -0.754 -3.277 1.00 0.00 H new ATOM 0 HB3 PRO A 20 16.059 -0.801 -4.287 1.00 0.00 H new ATOM 0 HG2 PRO A 20 15.812 -1.609 -1.342 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.551 -2.515 -2.648 1.00 0.00 H new ATOM 0 HD2 PRO A 20 18.071 -0.943 -0.992 1.00 0.00 H new ATOM 0 HD3 PRO A 20 18.498 -1.149 -2.679 1.00 0.00 H new ATOM 275 N THR A 21 13.874 1.639 -2.273 1.00 0.00 N ATOM 276 CA THR A 21 12.872 2.372 -1.518 1.00 0.00 C ATOM 277 C THR A 21 11.558 2.049 -2.184 1.00 0.00 C ATOM 278 O THR A 21 11.483 1.949 -3.408 1.00 0.00 O ATOM 279 CB THR A 21 13.069 3.886 -1.655 1.00 0.00 C ATOM 280 OG1 THR A 21 14.350 4.302 -1.204 1.00 0.00 O ATOM 281 CG2 THR A 21 12.053 4.707 -0.868 1.00 0.00 C ATOM 0 H THR A 21 13.565 1.379 -3.209 1.00 0.00 H new ATOM 0 HA THR A 21 12.925 2.102 -0.463 1.00 0.00 H new ATOM 0 HB THR A 21 12.945 4.067 -2.723 1.00 0.00 H new ATOM 0 HG1 THR A 21 14.435 5.273 -1.310 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.253 5.769 -1.012 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.048 4.477 -1.220 1.00 0.00 H new ATOM 0 HG23 THR A 21 12.131 4.463 0.192 1.00 0.00 H new ATOM 289 N CYS A 22 10.477 1.849 -1.411 1.00 0.00 N ATOM 290 CA CYS A 22 9.212 1.414 -1.962 1.00 0.00 C ATOM 291 C CYS A 22 8.084 2.044 -1.180 1.00 0.00 C ATOM 292 O CYS A 22 8.267 2.591 -0.090 1.00 0.00 O ATOM 293 CB CYS A 22 9.016 -0.133 -1.896 1.00 0.00 C ATOM 294 SG CYS A 22 10.279 -1.124 -2.765 1.00 0.00 S ATOM 0 H CYS A 22 10.469 1.986 -0.400 1.00 0.00 H new ATOM 0 HA CYS A 22 9.210 1.718 -3.009 1.00 0.00 H new ATOM 0 HB2 CYS A 22 9.000 -0.435 -0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.039 -0.376 -2.313 1.00 0.00 H new ATOM 299 N ARG A 23 6.877 1.972 -1.757 1.00 0.00 N ATOM 300 CA ARG A 23 5.713 2.677 -1.283 1.00 0.00 C ATOM 301 C ARG A 23 4.562 2.215 -2.150 1.00 0.00 C ATOM 302 O ARG A 23 4.660 2.083 -3.371 1.00 0.00 O ATOM 303 CB ARG A 23 5.928 4.215 -1.363 1.00 0.00 C ATOM 304 CG ARG A 23 4.756 5.145 -0.994 1.00 0.00 C ATOM 305 CD ARG A 23 3.839 5.440 -2.188 1.00 0.00 C ATOM 306 NE ARG A 23 2.834 6.492 -1.863 1.00 0.00 N ATOM 307 CZ ARG A 23 3.051 7.826 -2.065 1.00 0.00 C ATOM 308 NH1 ARG A 23 4.302 8.334 -2.252 1.00 0.00 N ATOM 309 NH2 ARG A 23 1.958 8.639 -2.098 1.00 0.00 N ATOM 0 H ARG A 23 6.695 1.404 -2.585 1.00 0.00 H new ATOM 0 HA ARG A 23 5.509 2.463 -0.234 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.767 4.466 -0.713 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.232 4.454 -2.382 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.171 4.688 -0.196 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.150 6.083 -0.603 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.440 5.761 -3.038 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.326 4.526 -2.488 1.00 0.00 H new ATOM 0 HE ARG A 23 1.939 6.201 -1.470 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.111 7.713 -2.244 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.429 9.335 -2.400 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.025 8.245 -1.974 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.072 9.642 -2.246 1.00 0.00 H new ATOM 323 N CYS A 24 3.425 1.886 -1.520 1.00 0.00 N ATOM 324 CA CYS A 24 2.267 1.364 -2.223 1.00 0.00 C ATOM 325 C CYS A 24 1.360 2.485 -2.694 1.00 0.00 C ATOM 326 O CYS A 24 0.560 3.032 -1.939 1.00 0.00 O ATOM 327 CB CYS A 24 1.505 0.332 -1.366 1.00 0.00 C ATOM 328 SG CYS A 24 2.574 -1.110 -1.049 1.00 0.00 S ATOM 0 H CYS A 24 3.293 1.977 -0.513 1.00 0.00 H new ATOM 0 HA CYS A 24 2.625 0.841 -3.110 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.198 0.784 -0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.597 0.018 -1.880 1.00 0.00 H new ATOM 333 N VAL A 25 1.545 2.879 -3.971 1.00 0.00 N ATOM 334 CA VAL A 25 0.926 4.021 -4.613 1.00 0.00 C ATOM 335 C VAL A 25 -0.577 3.973 -4.693 1.00 0.00 C ATOM 336 O VAL A 25 -1.268 4.956 -4.452 1.00 0.00 O ATOM 337 CB VAL A 25 1.572 4.394 -5.945 1.00 0.00 C ATOM 338 CG1 VAL A 25 2.996 4.881 -5.627 1.00 0.00 C ATOM 339 CG2 VAL A 25 1.597 3.255 -6.984 1.00 0.00 C ATOM 0 H VAL A 25 2.166 2.372 -4.602 1.00 0.00 H new ATOM 0 HA VAL A 25 1.136 4.841 -3.926 1.00 0.00 H new ATOM 0 HB VAL A 25 0.968 5.169 -6.417 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.500 5.160 -6.552 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.946 5.746 -4.966 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.553 4.082 -5.137 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.073 3.608 -7.899 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.159 2.411 -6.585 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.577 2.941 -7.204 1.00 0.00 H new ATOM 349 N ASP A 26 -1.136 2.806 -5.047 1.00 0.00 N ATOM 350 CA ASP A 26 -2.562 2.704 -5.272 1.00 0.00 C ATOM 351 C ASP A 26 -3.304 2.444 -3.979 1.00 0.00 C ATOM 352 O ASP A 26 -2.954 1.559 -3.195 1.00 0.00 O ATOM 353 CB ASP A 26 -2.926 1.649 -6.348 1.00 0.00 C ATOM 354 CG ASP A 26 -4.393 1.705 -6.769 1.00 0.00 C ATOM 355 OD1 ASP A 26 -5.158 0.762 -6.825 1.00 0.00 O ATOM 356 OD2 ASP A 26 -4.804 2.977 -7.059 1.00 0.00 O ATOM 0 H ASP A 26 -0.619 1.937 -5.179 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.883 3.670 -5.662 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.296 1.801 -7.225 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.702 0.654 -5.963 1.00 0.00 H new ATOM 362 N VAL A 27 -4.361 3.244 -3.772 1.00 0.00 N ATOM 363 CA VAL A 27 -5.158 3.263 -2.568 1.00 0.00 C ATOM 364 C VAL A 27 -5.899 1.973 -2.268 1.00 0.00 C ATOM 365 O VAL A 27 -6.122 1.099 -3.107 1.00 0.00 O ATOM 366 CB VAL A 27 -6.103 4.458 -2.486 1.00 0.00 C ATOM 367 CG1 VAL A 27 -5.294 5.755 -2.657 1.00 0.00 C ATOM 368 CG2 VAL A 27 -7.256 4.365 -3.500 1.00 0.00 C ATOM 0 H VAL A 27 -4.683 3.913 -4.471 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.409 3.371 -1.783 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.575 4.459 -1.503 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.965 6.612 -2.599 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.547 5.825 -1.866 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -4.796 5.748 -3.627 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.899 5.239 -3.401 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.850 4.327 -4.511 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.837 3.463 -3.308 1.00 0.00 H new ATOM 378 N ARG A 28 -6.266 1.834 -0.991 1.00 0.00 N ATOM 379 CA ARG A 28 -6.885 0.656 -0.457 1.00 0.00 C ATOM 380 C ARG A 28 -8.036 1.050 0.436 1.00 0.00 C ATOM 381 O ARG A 28 -8.354 2.228 0.589 1.00 0.00 O ATOM 382 CB ARG A 28 -5.861 -0.216 0.319 1.00 0.00 C ATOM 383 CG ARG A 28 -4.999 0.486 1.378 1.00 0.00 C ATOM 384 CD ARG A 28 -3.665 1.033 0.853 1.00 0.00 C ATOM 385 NE ARG A 28 -2.972 1.722 1.992 1.00 0.00 N ATOM 386 CZ ARG A 28 -2.250 1.072 2.954 1.00 0.00 C ATOM 387 NH1 ARG A 28 -1.935 -0.250 2.863 1.00 0.00 N ATOM 388 NH2 ARG A 28 -1.834 1.768 4.052 1.00 0.00 N ATOM 0 H ARG A 28 -6.129 2.568 -0.296 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.263 0.056 -1.285 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.407 -1.022 0.809 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.193 -0.679 -0.407 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.571 1.309 1.806 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.796 -0.216 2.187 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.047 0.224 0.463 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.834 1.729 0.031 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.044 2.738 2.052 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.240 -0.792 2.055 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.394 -0.698 3.603 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.063 2.758 4.145 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.294 1.298 4.779 1.00 0.00 H new ATOM 402 N GLU A 29 -8.731 0.053 1.004 1.00 0.00 N ATOM 403 CA GLU A 29 -9.723 0.192 2.046 1.00 0.00 C ATOM 404 C GLU A 29 -9.278 0.979 3.260 1.00 0.00 C ATOM 405 O GLU A 29 -9.906 1.963 3.650 1.00 0.00 O ATOM 406 CB GLU A 29 -10.210 -1.217 2.466 1.00 0.00 C ATOM 407 CG GLU A 29 -11.322 -1.771 1.546 1.00 0.00 C ATOM 408 CD GLU A 29 -12.596 -0.948 1.659 1.00 0.00 C ATOM 409 OE1 GLU A 29 -13.089 -0.237 0.803 1.00 0.00 O ATOM 410 OE2 GLU A 29 -13.151 -1.065 2.910 1.00 0.00 O ATOM 0 H GLU A 29 -8.598 -0.919 0.724 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.533 0.783 1.618 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.364 -1.905 2.459 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.580 -1.177 3.490 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -10.976 -1.769 0.512 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.532 -2.808 1.810 1.00 0.00 H new ATOM 418 N SER A 30 -8.187 0.508 3.882 1.00 0.00 N ATOM 419 CA SER A 30 -7.799 0.904 5.226 1.00 0.00 C ATOM 420 C SER A 30 -6.320 0.685 5.429 1.00 0.00 C ATOM 421 O SER A 30 -5.635 0.134 4.572 1.00 0.00 O ATOM 422 CB SER A 30 -8.548 0.102 6.336 1.00 0.00 C ATOM 423 OG SER A 30 -9.920 0.489 6.396 1.00 0.00 O ATOM 0 H SER A 30 -7.550 -0.164 3.455 1.00 0.00 H new ATOM 0 HA SER A 30 -8.063 1.958 5.315 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.474 -0.966 6.133 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.073 0.276 7.301 1.00 0.00 H new ATOM 0 HG SER A 30 -10.375 -0.025 7.096 1.00 0.00 H new ATOM 429 N CYS A 31 -5.797 1.105 6.598 1.00 0.00 N ATOM 430 CA CYS A 31 -4.452 0.811 7.052 1.00 0.00 C ATOM 431 C CYS A 31 -4.401 -0.604 7.612 1.00 0.00 C ATOM 432 O CYS A 31 -5.434 -1.223 7.871 1.00 0.00 O ATOM 433 CB CYS A 31 -4.068 1.778 8.208 1.00 0.00 C ATOM 434 SG CYS A 31 -4.355 3.525 7.789 1.00 0.00 S ATOM 0 H CYS A 31 -6.325 1.673 7.260 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.769 0.922 6.210 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.645 1.522 9.096 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.017 1.637 8.460 1.00 0.00 H new ATOM 439 N HIS A 32 -3.200 -1.166 7.825 1.00 0.00 N ATOM 440 CA HIS A 32 -3.100 -2.466 8.455 1.00 0.00 C ATOM 441 C HIS A 32 -1.953 -2.556 9.441 1.00 0.00 C ATOM 442 O HIS A 32 -2.160 -2.768 10.635 1.00 0.00 O ATOM 443 CB HIS A 32 -3.012 -3.572 7.382 1.00 0.00 C ATOM 444 CG HIS A 32 -3.610 -4.860 7.825 1.00 0.00 C ATOM 445 ND1 HIS A 32 -3.085 -6.029 8.247 1.00 0.00 N flip ATOM 446 CD2 HIS A 32 -4.963 -4.983 7.875 1.00 0.00 C flip ATOM 447 CE1 HIS A 32 -4.135 -6.856 8.539 1.00 0.00 C flip ATOM 448 NE2 HIS A 32 -5.259 -6.191 8.309 1.00 0.00 N flip ATOM 0 H HIS A 32 -2.308 -0.740 7.571 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.008 -2.614 9.039 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -3.519 -3.235 6.478 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.966 -3.734 7.120 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -2.094 -6.254 8.332 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.676 -4.218 7.604 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -4.061 -7.873 8.895 1.00 0.00 H new ATOM 457 N SER A 33 -0.705 -2.400 8.974 1.00 0.00 N ATOM 458 CA SER A 33 0.476 -2.618 9.783 1.00 0.00 C ATOM 459 C SER A 33 1.633 -1.740 9.363 1.00 0.00 C ATOM 460 O SER A 33 1.973 -0.787 10.056 1.00 0.00 O ATOM 461 CB SER A 33 0.962 -4.096 9.746 1.00 0.00 C ATOM 462 OG SER A 33 0.052 -4.953 10.438 1.00 0.00 O ATOM 0 H SER A 33 -0.499 -2.117 8.016 1.00 0.00 H new ATOM 0 HA SER A 33 0.167 -2.361 10.796 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.060 -4.424 8.711 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.951 -4.169 10.199 1.00 0.00 H new ATOM 0 HG SER A 33 0.378 -5.876 10.399 1.00 0.00 H new ATOM 468 N ALA A 34 2.310 -2.035 8.237 1.00 0.00 N ATOM 469 CA ALA A 34 3.657 -1.590 7.957 1.00 0.00 C ATOM 470 C ALA A 34 3.783 -0.215 7.318 1.00 0.00 C ATOM 471 O ALA A 34 4.601 0.035 6.431 1.00 0.00 O ATOM 472 CB ALA A 34 4.352 -2.659 7.091 1.00 0.00 C ATOM 0 H ALA A 34 1.912 -2.604 7.490 1.00 0.00 H new ATOM 0 HA ALA A 34 4.145 -1.470 8.924 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.371 -2.341 6.869 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.377 -3.605 7.631 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.801 -2.787 6.160 1.00 0.00 H new ATOM 478 N CYS A 35 2.982 0.727 7.816 1.00 0.00 N ATOM 479 CA CYS A 35 3.059 2.125 7.483 1.00 0.00 C ATOM 480 C CYS A 35 3.140 2.991 8.741 1.00 0.00 C ATOM 481 O CYS A 35 2.601 2.669 9.799 1.00 0.00 O ATOM 482 CB CYS A 35 1.828 2.517 6.640 1.00 0.00 C ATOM 483 SG CYS A 35 2.017 4.141 5.840 1.00 0.00 S ATOM 0 H CYS A 35 2.241 0.517 8.484 1.00 0.00 H new ATOM 0 HA CYS A 35 3.967 2.297 6.906 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.658 1.758 5.877 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.944 2.531 7.278 1.00 0.00 H new ATOM 488 N ASP A 36 3.816 4.156 8.645 1.00 0.00 N ATOM 489 CA ASP A 36 3.778 5.188 9.663 1.00 0.00 C ATOM 490 C ASP A 36 2.672 6.201 9.351 1.00 0.00 C ATOM 491 O ASP A 36 1.704 6.363 10.094 1.00 0.00 O ATOM 492 CB ASP A 36 5.171 5.864 9.864 1.00 0.00 C ATOM 493 CG ASP A 36 5.782 6.485 8.617 1.00 0.00 C ATOM 494 OD1 ASP A 36 5.432 6.255 7.472 1.00 0.00 O ATOM 495 OD2 ASP A 36 6.784 7.369 8.886 1.00 0.00 O ATOM 0 H ASP A 36 4.404 4.393 7.846 1.00 0.00 H new ATOM 0 HA ASP A 36 3.537 4.718 10.617 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.073 6.639 10.624 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.864 5.119 10.255 1.00 0.00 H new ATOM 501 N LYS A 37 2.797 6.895 8.203 1.00 0.00 N ATOM 502 CA LYS A 37 1.915 7.930 7.726 1.00 0.00 C ATOM 503 C LYS A 37 0.866 7.343 6.794 1.00 0.00 C ATOM 504 O LYS A 37 0.825 7.587 5.585 1.00 0.00 O ATOM 505 CB LYS A 37 2.742 9.037 7.036 1.00 0.00 C ATOM 506 CG LYS A 37 1.979 10.330 6.716 1.00 0.00 C ATOM 507 CD LYS A 37 1.509 11.124 7.944 1.00 0.00 C ATOM 508 CE LYS A 37 0.853 12.456 7.552 1.00 0.00 C ATOM 509 NZ LYS A 37 0.385 13.202 8.742 1.00 0.00 N ATOM 0 H LYS A 37 3.569 6.723 7.559 1.00 0.00 H new ATOM 0 HA LYS A 37 1.386 8.378 8.568 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.590 9.285 7.675 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.149 8.637 6.107 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.618 10.971 6.110 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.109 10.081 6.108 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.799 10.524 8.513 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.359 11.317 8.598 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.567 13.065 6.997 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.011 12.266 6.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.053 14.096 8.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.314 12.630 9.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.193 13.404 9.365 1.00 0.00 H new ATOM 523 N CYS A 38 -0.017 6.511 7.365 1.00 0.00 N ATOM 524 CA CYS A 38 -1.209 6.040 6.717 1.00 0.00 C ATOM 525 C CYS A 38 -2.329 7.030 6.933 1.00 0.00 C ATOM 526 O CYS A 38 -2.863 7.168 8.033 1.00 0.00 O ATOM 527 CB CYS A 38 -1.597 4.661 7.283 1.00 0.00 C ATOM 528 SG CYS A 38 -2.976 3.907 6.362 1.00 0.00 S ATOM 0 H CYS A 38 0.098 6.150 8.312 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.027 5.942 5.647 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.732 3.998 7.247 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.876 4.765 8.332 1.00 0.00 H new ATOM 533 N VAL A 39 -2.699 7.754 5.874 1.00 0.00 N ATOM 534 CA VAL A 39 -3.737 8.742 5.925 1.00 0.00 C ATOM 535 C VAL A 39 -4.930 8.097 5.273 1.00 0.00 C ATOM 536 O VAL A 39 -4.784 7.317 4.330 1.00 0.00 O ATOM 537 CB VAL A 39 -3.295 9.949 5.136 1.00 0.00 C ATOM 538 CG1 VAL A 39 -4.364 11.039 5.088 1.00 0.00 C ATOM 539 CG2 VAL A 39 -2.029 10.526 5.782 1.00 0.00 C ATOM 0 H VAL A 39 -2.270 7.656 4.954 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.966 9.067 6.940 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.107 9.624 4.113 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -3.995 11.885 4.508 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.266 10.644 4.620 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.595 11.367 6.102 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.700 11.400 5.220 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.245 10.816 6.810 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.241 9.772 5.776 1.00 0.00 H new ATOM 549 N CYS A 40 -6.140 8.400 5.753 1.00 0.00 N ATOM 550 CA CYS A 40 -7.323 7.710 5.341 1.00 0.00 C ATOM 551 C CYS A 40 -8.449 8.699 5.395 1.00 0.00 C ATOM 552 O CYS A 40 -8.323 9.771 5.984 1.00 0.00 O ATOM 553 CB CYS A 40 -7.621 6.574 6.344 1.00 0.00 C ATOM 554 SG CYS A 40 -8.149 4.986 5.635 1.00 0.00 S ATOM 0 H CYS A 40 -6.306 9.136 6.439 1.00 0.00 H new ATOM 0 HA CYS A 40 -7.203 7.293 4.341 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.725 6.401 6.940 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.397 6.917 7.028 1.00 0.00 H new ATOM 559 N ALA A 41 -9.588 8.335 4.810 1.00 0.00 N ATOM 560 CA ALA A 41 -10.708 9.233 4.725 1.00 0.00 C ATOM 561 C ALA A 41 -11.926 8.532 4.173 1.00 0.00 C ATOM 562 O ALA A 41 -11.874 7.653 3.313 1.00 0.00 O ATOM 563 CB ALA A 41 -10.413 10.414 3.781 1.00 0.00 C ATOM 0 H ALA A 41 -9.747 7.419 4.390 1.00 0.00 H new ATOM 0 HA ALA A 41 -10.889 9.588 5.739 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -11.281 11.073 3.740 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -9.552 10.970 4.152 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.197 10.036 2.782 1.00 0.00 H new ATOM 569 N TYR A 42 -13.081 8.970 4.696 1.00 0.00 N ATOM 570 CA TYR A 42 -14.384 8.343 4.651 1.00 0.00 C ATOM 571 C TYR A 42 -15.160 8.626 3.378 1.00 0.00 C ATOM 572 O TYR A 42 -16.383 8.541 3.307 1.00 0.00 O ATOM 573 CB TYR A 42 -15.171 8.799 5.907 1.00 0.00 C ATOM 574 CG TYR A 42 -15.318 10.308 6.005 1.00 0.00 C ATOM 575 CD1 TYR A 42 -16.394 10.957 5.370 1.00 0.00 C ATOM 576 CD2 TYR A 42 -14.381 11.095 6.707 1.00 0.00 C ATOM 577 CE1 TYR A 42 -16.534 12.348 5.433 1.00 0.00 C ATOM 578 CE2 TYR A 42 -14.527 12.487 6.776 1.00 0.00 C ATOM 579 CZ TYR A 42 -15.611 13.111 6.153 1.00 0.00 C ATOM 580 OH TYR A 42 -15.778 14.503 6.273 1.00 0.00 O ATOM 0 H TYR A 42 -13.115 9.854 5.205 1.00 0.00 H new ATOM 0 HA TYR A 42 -14.244 7.262 4.648 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -16.161 8.344 5.892 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -14.664 8.431 6.799 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -17.122 10.373 4.826 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.543 10.620 7.196 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -17.355 12.832 4.925 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -13.800 13.079 7.312 1.00 0.00 H new ATOM 0 HH TYR A 42 -15.046 14.875 6.807 1.00 0.00 H new ATOM 590 N SER A 43 -14.402 8.970 2.341 1.00 0.00 N ATOM 591 CA SER A 43 -14.778 9.306 0.986 1.00 0.00 C ATOM 592 C SER A 43 -15.510 8.205 0.233 1.00 0.00 C ATOM 593 O SER A 43 -15.901 7.165 0.765 1.00 0.00 O ATOM 594 CB SER A 43 -13.506 9.691 0.180 1.00 0.00 C ATOM 595 OG SER A 43 -12.707 10.623 0.909 1.00 0.00 O ATOM 0 H SER A 43 -13.390 9.024 2.453 1.00 0.00 H new ATOM 0 HA SER A 43 -15.478 10.136 1.075 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.923 8.796 -0.037 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.794 10.123 -0.778 1.00 0.00 H new ATOM 0 HG SER A 43 -11.853 10.754 0.446 1.00 0.00 H new ATOM 601 N ASN A 44 -15.670 8.390 -1.082 1.00 0.00 N ATOM 602 CA ASN A 44 -16.386 7.467 -1.914 1.00 0.00 C ATOM 603 C ASN A 44 -15.758 7.513 -3.307 1.00 0.00 C ATOM 604 O ASN A 44 -15.942 8.484 -4.039 1.00 0.00 O ATOM 605 CB ASN A 44 -17.861 7.893 -1.973 1.00 0.00 C ATOM 606 CG ASN A 44 -18.743 6.805 -2.564 1.00 0.00 C ATOM 607 OD1 ASN A 44 -19.413 6.086 -1.821 1.00 0.00 O ATOM 608 ND2 ASN A 44 -18.748 6.650 -3.903 1.00 0.00 N ATOM 0 H ASN A 44 -15.297 9.195 -1.585 1.00 0.00 H new ATOM 0 HA ASN A 44 -16.333 6.452 -1.520 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -18.209 8.137 -0.969 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -17.953 8.800 -2.571 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -19.318 5.920 -4.330 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -18.181 7.263 -4.489 1.00 0.00 H new ATOM 615 N PRO A 45 -14.997 6.505 -3.708 1.00 0.00 N ATOM 616 CA PRO A 45 -14.592 5.360 -2.900 1.00 0.00 C ATOM 617 C PRO A 45 -13.624 5.791 -1.803 1.00 0.00 C ATOM 618 O PRO A 45 -13.045 6.875 -1.926 1.00 0.00 O ATOM 619 CB PRO A 45 -13.935 4.442 -3.937 1.00 0.00 C ATOM 620 CG PRO A 45 -13.290 5.405 -4.933 1.00 0.00 C ATOM 621 CD PRO A 45 -14.295 6.553 -4.990 1.00 0.00 C ATOM 0 HA PRO A 45 -15.409 4.873 -2.368 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -13.194 3.788 -3.478 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -14.669 3.799 -4.423 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -12.310 5.741 -4.594 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -13.148 4.942 -5.910 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -13.793 7.510 -5.130 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -14.987 6.431 -5.824 1.00 0.00 H new ATOM 629 N PRO A 46 -13.476 5.054 -0.709 1.00 0.00 N ATOM 630 CA PRO A 46 -12.719 5.506 0.445 1.00 0.00 C ATOM 631 C PRO A 46 -11.255 5.579 0.122 1.00 0.00 C ATOM 632 O PRO A 46 -10.772 4.861 -0.754 1.00 0.00 O ATOM 633 CB PRO A 46 -13.016 4.460 1.520 1.00 0.00 C ATOM 634 CG PRO A 46 -13.309 3.192 0.724 1.00 0.00 C ATOM 635 CD PRO A 46 -14.042 3.724 -0.505 1.00 0.00 C ATOM 0 HA PRO A 46 -12.994 6.509 0.770 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -12.168 4.324 2.191 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -13.867 4.751 2.137 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -12.394 2.665 0.452 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -13.924 2.492 1.290 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -13.881 3.085 -1.373 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -15.118 3.770 -0.338 1.00 0.00 H new ATOM 643 N GLN A 47 -10.533 6.476 0.794 1.00 0.00 N ATOM 644 CA GLN A 47 -9.163 6.738 0.460 1.00 0.00 C ATOM 645 C GLN A 47 -8.342 6.256 1.601 1.00 0.00 C ATOM 646 O GLN A 47 -8.659 6.525 2.755 1.00 0.00 O ATOM 647 CB GLN A 47 -8.883 8.241 0.291 1.00 0.00 C ATOM 648 CG GLN A 47 -9.746 8.847 -0.819 1.00 0.00 C ATOM 649 CD GLN A 47 -9.517 10.345 -0.883 1.00 0.00 C ATOM 650 OE1 GLN A 47 -10.252 11.120 -0.261 1.00 0.00 O ATOM 651 NE2 GLN A 47 -8.466 10.763 -1.616 1.00 0.00 N ATOM 0 H GLN A 47 -10.891 7.028 1.574 1.00 0.00 H new ATOM 0 HA GLN A 47 -8.930 6.241 -0.482 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.080 8.758 1.230 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.829 8.393 0.059 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -9.497 8.390 -1.777 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.799 8.638 -0.630 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -7.888 10.085 -2.112 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -8.248 11.758 -1.675 1.00 0.00 H new ATOM 660 N CYS A 48 -7.247 5.563 1.299 1.00 0.00 N ATOM 661 CA CYS A 48 -6.297 5.216 2.306 1.00 0.00 C ATOM 662 C CYS A 48 -5.019 4.922 1.591 1.00 0.00 C ATOM 663 O CYS A 48 -4.973 4.103 0.675 1.00 0.00 O ATOM 664 CB CYS A 48 -6.749 4.001 3.131 1.00 0.00 C ATOM 665 SG CYS A 48 -6.427 4.191 4.908 1.00 0.00 S ATOM 0 H CYS A 48 -7.012 5.239 0.361 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.183 6.034 3.017 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.816 3.840 2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.236 3.111 2.767 1.00 0.00 H new ATOM 670 N GLN A 49 -3.962 5.649 1.956 1.00 0.00 N ATOM 671 CA GLN A 49 -2.702 5.583 1.282 1.00 0.00 C ATOM 672 C GLN A 49 -1.600 5.631 2.306 1.00 0.00 C ATOM 673 O GLN A 49 -1.626 6.431 3.244 1.00 0.00 O ATOM 674 CB GLN A 49 -2.567 6.765 0.294 1.00 0.00 C ATOM 675 CG GLN A 49 -1.302 6.709 -0.596 1.00 0.00 C ATOM 676 CD GLN A 49 -1.283 7.758 -1.711 1.00 0.00 C ATOM 677 OE1 GLN A 49 -1.090 7.448 -2.887 1.00 0.00 O ATOM 678 NE2 GLN A 49 -1.483 9.044 -1.359 1.00 0.00 N ATOM 0 H GLN A 49 -3.976 6.302 2.739 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.634 4.654 0.716 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.448 6.790 -0.348 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.558 7.697 0.859 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -0.421 6.844 0.032 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -1.227 5.717 -1.042 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -1.642 9.286 -0.381 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -1.476 9.775 -2.071 1.00 0.00 H new ATOM 687 N CYS A 50 -0.572 4.782 2.126 1.00 0.00 N ATOM 688 CA CYS A 50 0.673 4.915 2.857 1.00 0.00 C ATOM 689 C CYS A 50 1.521 5.960 2.154 1.00 0.00 C ATOM 690 O CYS A 50 2.270 5.671 1.230 1.00 0.00 O ATOM 691 CB CYS A 50 1.451 3.574 2.961 1.00 0.00 C ATOM 692 SG CYS A 50 2.889 3.693 4.071 1.00 0.00 S ATOM 0 H CYS A 50 -0.593 3.997 1.474 1.00 0.00 H new ATOM 0 HA CYS A 50 0.445 5.218 3.879 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.780 2.794 3.322 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.785 3.273 1.968 1.00 0.00 H new ATOM 697 N TYR A 51 1.333 7.231 2.557 1.00 0.00 N ATOM 698 CA TYR A 51 2.012 8.407 2.040 1.00 0.00 C ATOM 699 C TYR A 51 3.522 8.330 1.997 1.00 0.00 C ATOM 700 O TYR A 51 4.177 8.751 1.049 1.00 0.00 O ATOM 701 CB TYR A 51 1.568 9.691 2.791 1.00 0.00 C ATOM 702 CG TYR A 51 0.386 10.306 2.079 1.00 0.00 C ATOM 703 CD1 TYR A 51 -0.916 9.831 2.313 1.00 0.00 C ATOM 704 CD2 TYR A 51 0.557 11.336 1.134 1.00 0.00 C ATOM 705 CE1 TYR A 51 -2.015 10.391 1.656 1.00 0.00 C ATOM 706 CE2 TYR A 51 -0.542 11.899 0.478 1.00 0.00 C ATOM 707 CZ TYR A 51 -1.832 11.430 0.744 1.00 0.00 C ATOM 708 OH TYR A 51 -2.956 11.932 0.068 1.00 0.00 O ATOM 0 H TYR A 51 0.665 7.464 3.292 1.00 0.00 H new ATOM 0 HA TYR A 51 1.697 8.450 0.997 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.301 9.450 3.820 1.00 0.00 H new ATOM 0 HB3 TYR A 51 2.392 10.404 2.834 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -1.069 9.021 3.011 1.00 0.00 H new ATOM 0 HD2 TYR A 51 1.551 11.696 0.913 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -3.009 10.018 1.855 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -0.394 12.697 -0.235 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.680 12.653 -0.535 1.00 0.00 H new ATOM 718 N ASP A 52 4.107 7.832 3.092 1.00 0.00 N ATOM 719 CA ASP A 52 5.537 7.892 3.294 1.00 0.00 C ATOM 720 C ASP A 52 6.232 6.625 2.807 1.00 0.00 C ATOM 721 O ASP A 52 5.712 5.516 2.865 1.00 0.00 O ATOM 722 CB ASP A 52 5.872 8.189 4.782 1.00 0.00 C ATOM 723 CG ASP A 52 7.324 8.614 4.927 1.00 0.00 C ATOM 724 OD1 ASP A 52 7.905 9.363 4.164 1.00 0.00 O ATOM 725 OD2 ASP A 52 7.962 8.038 5.988 1.00 0.00 O ATOM 0 H ASP A 52 3.596 7.381 3.851 1.00 0.00 H new ATOM 0 HA ASP A 52 5.921 8.715 2.692 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.218 8.975 5.158 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.685 7.302 5.387 1.00 0.00 H new ATOM 731 N THR A 53 7.465 6.803 2.318 1.00 0.00 N ATOM 732 CA THR A 53 8.307 5.736 1.822 1.00 0.00 C ATOM 733 C THR A 53 8.957 4.914 2.912 1.00 0.00 C ATOM 734 O THR A 53 9.383 5.423 3.947 1.00 0.00 O ATOM 735 CB THR A 53 9.431 6.259 0.939 1.00 0.00 C ATOM 736 OG1 THR A 53 10.130 7.340 1.550 1.00 0.00 O ATOM 737 CG2 THR A 53 8.864 6.766 -0.390 1.00 0.00 C ATOM 0 H THR A 53 7.905 7.721 2.260 1.00 0.00 H new ATOM 0 HA THR A 53 7.620 5.107 1.256 1.00 0.00 H new ATOM 0 HB THR A 53 10.119 5.428 0.782 1.00 0.00 H new ATOM 0 HG1 THR A 53 10.844 7.647 0.953 1.00 0.00 H new ATOM 0 HG21 THR A 53 9.677 7.138 -1.014 1.00 0.00 H new ATOM 0 HG22 THR A 53 8.356 5.950 -0.904 1.00 0.00 H new ATOM 0 HG23 THR A 53 8.155 7.572 -0.199 1.00 0.00 H new ATOM 745 N HIS A 54 9.074 3.593 2.689 1.00 0.00 N ATOM 746 CA HIS A 54 9.937 2.743 3.472 1.00 0.00 C ATOM 747 C HIS A 54 10.442 1.690 2.500 1.00 0.00 C ATOM 748 O HIS A 54 10.745 2.017 1.356 1.00 0.00 O ATOM 749 CB HIS A 54 9.231 2.168 4.720 1.00 0.00 C ATOM 750 CG HIS A 54 8.822 3.199 5.728 1.00 0.00 C ATOM 751 ND1 HIS A 54 9.525 4.079 6.484 1.00 0.00 N flip ATOM 752 CD2 HIS A 54 7.523 3.273 6.128 1.00 0.00 C flip ATOM 753 CE1 HIS A 54 8.630 4.677 7.330 1.00 0.00 C flip ATOM 754 NE2 HIS A 54 7.432 4.165 7.092 1.00 0.00 N flip ATOM 0 H HIS A 54 8.565 3.101 1.955 1.00 0.00 H new ATOM 0 HA HIS A 54 10.772 3.293 3.905 1.00 0.00 H new ATOM 0 HB2 HIS A 54 8.346 1.618 4.401 1.00 0.00 H new ATOM 0 HB3 HIS A 54 9.896 1.451 5.201 1.00 0.00 H new ATOM 0 HD1 HIS A 54 10.527 4.260 6.432 1.00 0.00 H new ATOM 0 HD2 HIS A 54 6.704 2.697 5.723 1.00 0.00 H new ATOM 0 HE1 HIS A 54 8.861 5.435 8.064 1.00 0.00 H new ATOM 763 N LYS A 55 10.533 0.403 2.879 1.00 0.00 N ATOM 764 CA LYS A 55 10.881 -0.667 1.970 1.00 0.00 C ATOM 765 C LYS A 55 9.748 -1.614 1.623 1.00 0.00 C ATOM 766 O LYS A 55 9.892 -2.474 0.756 1.00 0.00 O ATOM 767 CB LYS A 55 11.997 -1.493 2.634 1.00 0.00 C ATOM 768 CG LYS A 55 11.585 -2.333 3.852 1.00 0.00 C ATOM 769 CD LYS A 55 12.813 -2.929 4.542 1.00 0.00 C ATOM 770 CE LYS A 55 12.471 -3.588 5.878 1.00 0.00 C ATOM 771 NZ LYS A 55 13.706 -4.100 6.502 1.00 0.00 N ATOM 0 H LYS A 55 10.363 0.090 3.835 1.00 0.00 H new ATOM 0 HA LYS A 55 11.176 -0.193 1.034 1.00 0.00 H new ATOM 0 HB2 LYS A 55 12.421 -2.161 1.884 1.00 0.00 H new ATOM 0 HB3 LYS A 55 12.791 -0.812 2.940 1.00 0.00 H new ATOM 0 HG2 LYS A 55 11.032 -1.712 4.557 1.00 0.00 H new ATOM 0 HG3 LYS A 55 10.915 -3.133 3.538 1.00 0.00 H new ATOM 0 HD2 LYS A 55 13.273 -3.666 3.884 1.00 0.00 H new ATOM 0 HD3 LYS A 55 13.551 -2.143 4.706 1.00 0.00 H new ATOM 0 HE2 LYS A 55 11.988 -2.868 6.538 1.00 0.00 H new ATOM 0 HE3 LYS A 55 11.764 -4.403 5.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 13.475 -4.549 7.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 14.148 -4.800 5.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 14.366 -3.313 6.662 1.00 0.00 H new ATOM 785 N PHE A 56 8.596 -1.509 2.311 1.00 0.00 N ATOM 786 CA PHE A 56 7.603 -2.576 2.319 1.00 0.00 C ATOM 787 C PHE A 56 6.798 -2.642 1.028 1.00 0.00 C ATOM 788 O PHE A 56 6.560 -1.644 0.346 1.00 0.00 O ATOM 789 CB PHE A 56 6.653 -2.535 3.556 1.00 0.00 C ATOM 790 CG PHE A 56 6.368 -3.923 4.064 1.00 0.00 C ATOM 791 CD1 PHE A 56 7.380 -4.632 4.734 1.00 0.00 C ATOM 792 CD2 PHE A 56 5.101 -4.515 3.931 1.00 0.00 C ATOM 793 CE1 PHE A 56 7.127 -5.894 5.280 1.00 0.00 C ATOM 794 CE2 PHE A 56 4.842 -5.775 4.488 1.00 0.00 C ATOM 795 CZ PHE A 56 5.855 -6.464 5.163 1.00 0.00 C ATOM 0 H PHE A 56 8.339 -0.693 2.866 1.00 0.00 H new ATOM 0 HA PHE A 56 8.188 -3.493 2.396 1.00 0.00 H new ATOM 0 HB2 PHE A 56 7.107 -1.940 4.348 1.00 0.00 H new ATOM 0 HB3 PHE A 56 5.718 -2.044 3.285 1.00 0.00 H new ATOM 0 HD1 PHE A 56 8.364 -4.197 4.828 1.00 0.00 H new ATOM 0 HD2 PHE A 56 4.320 -3.995 3.395 1.00 0.00 H new ATOM 0 HE1 PHE A 56 7.913 -6.429 5.792 1.00 0.00 H new ATOM 0 HE2 PHE A 56 3.860 -6.214 4.396 1.00 0.00 H new ATOM 0 HZ PHE A 56 5.655 -7.434 5.593 1.00 0.00 H new ATOM 805 N CYS A 57 6.401 -3.865 0.651 1.00 0.00 N ATOM 806 CA CYS A 57 5.831 -4.140 -0.638 1.00 0.00 C ATOM 807 C CYS A 57 4.990 -5.385 -0.521 1.00 0.00 C ATOM 808 O CYS A 57 5.404 -6.374 0.080 1.00 0.00 O ATOM 809 CB CYS A 57 6.972 -4.378 -1.648 1.00 0.00 C ATOM 810 SG CYS A 57 6.482 -4.354 -3.399 1.00 0.00 S ATOM 0 H CYS A 57 6.475 -4.686 1.251 1.00 0.00 H new ATOM 0 HA CYS A 57 5.218 -3.305 -0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.737 -3.617 -1.492 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.432 -5.342 -1.430 1.00 0.00 H new ATOM 815 N TYR A 58 3.762 -5.352 -1.056 1.00 0.00 N ATOM 816 CA TYR A 58 2.889 -6.497 -1.028 1.00 0.00 C ATOM 817 C TYR A 58 2.154 -6.695 -2.331 1.00 0.00 C ATOM 818 O TYR A 58 2.020 -5.805 -3.166 1.00 0.00 O ATOM 819 CB TYR A 58 1.836 -6.283 0.079 1.00 0.00 C ATOM 820 CG TYR A 58 1.783 -7.462 0.998 1.00 0.00 C ATOM 821 CD1 TYR A 58 2.777 -7.612 1.972 1.00 0.00 C ATOM 822 CD2 TYR A 58 0.766 -8.426 0.908 1.00 0.00 C ATOM 823 CE1 TYR A 58 2.737 -8.680 2.873 1.00 0.00 C ATOM 824 CE2 TYR A 58 0.733 -9.507 1.796 1.00 0.00 C ATOM 825 CZ TYR A 58 1.714 -9.630 2.787 1.00 0.00 C ATOM 826 OH TYR A 58 1.668 -10.695 3.704 1.00 0.00 O ATOM 0 H TYR A 58 3.364 -4.532 -1.513 1.00 0.00 H new ATOM 0 HA TYR A 58 3.507 -7.377 -0.847 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.077 -5.384 0.647 1.00 0.00 H new ATOM 0 HB3 TYR A 58 0.856 -6.123 -0.371 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.583 -6.895 2.028 1.00 0.00 H new ATOM 0 HD2 TYR A 58 0.004 -8.333 0.148 1.00 0.00 H new ATOM 0 HE1 TYR A 58 3.496 -8.772 3.636 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -0.050 -10.247 1.717 1.00 0.00 H new ATOM 0 HH TYR A 58 0.895 -11.264 3.506 1.00 0.00 H new ATOM 836 N LYS A 59 1.653 -7.927 -2.488 1.00 0.00 N ATOM 837 CA LYS A 59 0.474 -8.322 -3.235 1.00 0.00 C ATOM 838 C LYS A 59 -0.799 -7.533 -2.925 1.00 0.00 C ATOM 839 O LYS A 59 -0.927 -6.845 -1.910 1.00 0.00 O ATOM 840 CB LYS A 59 0.247 -9.841 -3.079 1.00 0.00 C ATOM 841 CG LYS A 59 1.416 -10.650 -3.659 1.00 0.00 C ATOM 842 CD LYS A 59 1.295 -12.155 -3.401 1.00 0.00 C ATOM 843 CE LYS A 59 2.579 -12.877 -3.811 1.00 0.00 C ATOM 844 NZ LYS A 59 2.577 -14.280 -3.356 1.00 0.00 N ATOM 0 H LYS A 59 2.107 -8.732 -2.056 1.00 0.00 H new ATOM 0 HA LYS A 59 0.686 -8.073 -4.275 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.124 -10.084 -2.024 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -0.677 -10.125 -3.582 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.472 -10.476 -4.733 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.349 -10.288 -3.228 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.093 -12.333 -2.345 1.00 0.00 H new ATOM 0 HD3 LYS A 59 0.450 -12.558 -3.960 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.686 -12.845 -4.895 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.440 -12.358 -3.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.461 -14.742 -3.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.500 -14.309 -2.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.769 -14.780 -3.777 1.00 0.00 H new ATOM 858 N ALA A 60 -1.814 -7.662 -3.794 1.00 0.00 N ATOM 859 CA ALA A 60 -3.125 -7.131 -3.541 1.00 0.00 C ATOM 860 C ALA A 60 -3.973 -8.130 -2.781 1.00 0.00 C ATOM 861 O ALA A 60 -4.037 -9.318 -3.078 1.00 0.00 O ATOM 862 CB ALA A 60 -3.796 -6.779 -4.870 1.00 0.00 C ATOM 0 H ALA A 60 -1.729 -8.143 -4.690 1.00 0.00 H new ATOM 0 HA ALA A 60 -3.028 -6.233 -2.931 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -4.791 -6.376 -4.680 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -3.197 -6.034 -5.394 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -3.879 -7.676 -5.484 1.00 0.00 H new ATOM 868 N CYS A 61 -4.662 -7.651 -1.740 1.00 0.00 N ATOM 869 CA CYS A 61 -5.338 -8.497 -0.779 1.00 0.00 C ATOM 870 C CYS A 61 -6.767 -8.839 -1.156 1.00 0.00 C ATOM 871 O CYS A 61 -7.610 -9.090 -0.300 1.00 0.00 O ATOM 872 CB CYS A 61 -5.319 -7.830 0.620 1.00 0.00 C ATOM 873 SG CYS A 61 -6.231 -6.258 0.722 1.00 0.00 S ATOM 0 H CYS A 61 -4.761 -6.654 -1.548 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.787 -9.437 -0.767 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.739 -8.526 1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -4.283 -7.654 0.910 1.00 0.00 H new ATOM 878 N HIS A 62 -7.089 -8.873 -2.459 1.00 0.00 N ATOM 879 CA HIS A 62 -8.445 -9.175 -2.900 1.00 0.00 C ATOM 880 C HIS A 62 -8.785 -10.653 -2.772 1.00 0.00 C ATOM 881 O HIS A 62 -9.879 -11.014 -2.347 1.00 0.00 O ATOM 882 CB HIS A 62 -8.718 -8.778 -4.369 1.00 0.00 C ATOM 883 CG HIS A 62 -8.675 -7.309 -4.668 1.00 0.00 C ATOM 884 ND1 HIS A 62 -9.176 -6.832 -5.846 1.00 0.00 N ATOM 885 CD2 HIS A 62 -8.198 -6.245 -3.979 1.00 0.00 C ATOM 886 CE1 HIS A 62 -9.018 -5.519 -5.869 1.00 0.00 C ATOM 887 NE2 HIS A 62 -8.424 -5.136 -4.748 1.00 0.00 N ATOM 0 H HIS A 62 -6.428 -8.695 -3.215 1.00 0.00 H new ATOM 0 HA HIS A 62 -9.070 -8.578 -2.236 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.987 -9.280 -5.003 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.700 -9.158 -4.652 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -7.728 -6.268 -3.007 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -9.324 -4.865 -6.672 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -8.177 -4.178 -4.501 1.00 0.00 H new