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 49 GLN : amide:sc= -0.279 X(o=-0.28,f=-0.16) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 43 SER OG : rot 130:sc= 0.2 USER MOD Set 2.2: A 47 GLN : amide:sc= 1.18 K(o=1.4,f=-0.93) USER MOD Set 3.1: A 15 THR OG1 : rot -65:sc= 1.09 USER MOD Set 3.2: A 21 THR OG1 : rot 38:sc= 0.677 USER MOD Single : A 6 SER OG : rot 30:sc= 0.00426 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0873 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.327 X(o=-0.33,f=-0.15) 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 :FLIP amide:sc= -0.0215 F(o=-0.72,f=-0.021) USER MOD Single : A 53 THR OG1 : rot 70:sc= 1.3 USER MOD Single : A 54 HIS : no HD1:sc= -0.143 X(o=-0.14,f=0) USER MOD Single : A 55 LYS NZ :NH3+ -156:sc= 0.0648 (180deg=-0.355) USER MOD Single : A 58 TYR OH : rot 86:sc= 0.282 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 HIS : no HD1:sc= -0.185 X(o=-0.18,f=-0.0096) USER MOD ----------------------------------------------------------------- ATOM 74 N SER A 6 -0.420 -9.279 8.780 1.00 0.00 N ATOM 75 CA SER A 6 0.155 -9.051 7.460 1.00 0.00 C ATOM 76 C SER A 6 -0.127 -7.692 6.841 1.00 0.00 C ATOM 77 O SER A 6 -1.175 -7.074 7.027 1.00 0.00 O ATOM 78 CB SER A 6 -0.311 -10.083 6.408 1.00 0.00 C ATOM 79 OG SER A 6 0.116 -11.397 6.760 1.00 0.00 O ATOM 0 HA SER A 6 1.219 -9.136 7.680 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.398 -10.059 6.326 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.088 -9.816 5.429 1.00 0.00 H new ATOM 0 HG SER A 6 0.181 -11.470 7.735 1.00 0.00 H new ATOM 85 N ALA A 7 0.809 -7.206 6.013 1.00 0.00 N ATOM 86 CA ALA A 7 0.550 -6.166 5.054 1.00 0.00 C ATOM 87 C ALA A 7 0.190 -6.785 3.712 1.00 0.00 C ATOM 88 O ALA A 7 0.645 -7.865 3.343 1.00 0.00 O ATOM 89 CB ALA A 7 1.792 -5.268 4.910 1.00 0.00 C ATOM 0 H ALA A 7 1.773 -7.540 6.004 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.286 -5.557 5.398 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.590 -4.482 4.182 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.029 -4.818 5.874 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.637 -5.867 4.572 1.00 0.00 H new ATOM 95 N CYS A 8 -0.656 -6.085 2.950 1.00 0.00 N ATOM 96 CA CYS A 8 -1.063 -6.472 1.620 1.00 0.00 C ATOM 97 C CYS A 8 -1.069 -5.225 0.752 1.00 0.00 C ATOM 98 O CYS A 8 -1.073 -4.102 1.256 1.00 0.00 O ATOM 99 CB CYS A 8 -2.422 -7.206 1.612 1.00 0.00 C ATOM 100 SG CYS A 8 -3.820 -6.206 2.213 1.00 0.00 S ATOM 0 H CYS A 8 -1.081 -5.212 3.261 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.355 -7.194 1.214 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.637 -7.536 0.596 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.341 -8.102 2.227 1.00 0.00 H new ATOM 105 N CYS A 9 -0.957 -5.396 -0.579 1.00 0.00 N ATOM 106 CA CYS A 9 -0.886 -4.265 -1.483 1.00 0.00 C ATOM 107 C CYS A 9 -1.221 -4.728 -2.891 1.00 0.00 C ATOM 108 O CYS A 9 -0.735 -5.754 -3.347 1.00 0.00 O ATOM 109 CB CYS A 9 0.543 -3.663 -1.466 1.00 0.00 C ATOM 110 SG CYS A 9 0.761 -2.113 -2.394 1.00 0.00 S ATOM 0 H CYS A 9 -0.915 -6.307 -1.036 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.598 -3.504 -1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.830 -3.487 -0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.234 -4.405 -1.867 1.00 0.00 H new ATOM 115 N ASP A 10 -2.084 -4.001 -3.630 1.00 0.00 N ATOM 116 CA ASP A 10 -2.505 -4.390 -4.967 1.00 0.00 C ATOM 117 C ASP A 10 -1.873 -3.560 -6.079 1.00 0.00 C ATOM 118 O ASP A 10 -1.999 -3.871 -7.258 1.00 0.00 O ATOM 119 CB ASP A 10 -4.031 -4.218 -5.039 1.00 0.00 C ATOM 120 CG ASP A 10 -4.652 -5.309 -4.188 1.00 0.00 C ATOM 121 OD1 ASP A 10 -4.507 -6.499 -4.374 1.00 0.00 O ATOM 122 OD2 ASP A 10 -5.346 -4.832 -3.104 1.00 0.00 O ATOM 0 H ASP A 10 -2.502 -3.129 -3.305 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.183 -5.419 -5.126 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.324 -3.233 -4.674 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.377 -4.292 -6.070 1.00 0.00 H new ATOM 128 N THR A 11 -1.181 -2.465 -5.739 1.00 0.00 N ATOM 129 CA THR A 11 -0.734 -1.494 -6.731 1.00 0.00 C ATOM 130 C THR A 11 0.406 -0.731 -6.120 1.00 0.00 C ATOM 131 O THR A 11 0.261 -0.078 -5.079 1.00 0.00 O ATOM 132 CB THR A 11 -1.777 -0.455 -7.121 1.00 0.00 C ATOM 133 OG1 THR A 11 -3.015 -1.045 -7.481 1.00 0.00 O ATOM 134 CG2 THR A 11 -1.300 0.389 -8.300 1.00 0.00 C ATOM 0 H THR A 11 -0.921 -2.234 -4.780 1.00 0.00 H new ATOM 0 HA THR A 11 -0.483 -2.060 -7.628 1.00 0.00 H new ATOM 0 HB THR A 11 -1.919 0.170 -6.239 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.654 -0.342 -7.722 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.065 1.122 -8.556 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.379 0.905 -8.029 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.115 -0.257 -9.158 1.00 0.00 H new ATOM 142 N CYS A 12 1.588 -0.819 -6.738 1.00 0.00 N ATOM 143 CA CYS A 12 2.831 -0.732 -6.017 1.00 0.00 C ATOM 144 C CYS A 12 3.957 -0.313 -6.939 1.00 0.00 C ATOM 145 O CYS A 12 3.874 -0.442 -8.163 1.00 0.00 O ATOM 146 CB CYS A 12 3.137 -2.123 -5.401 1.00 0.00 C ATOM 147 SG CYS A 12 4.402 -2.098 -4.093 1.00 0.00 S ATOM 0 H CYS A 12 1.694 -0.951 -7.744 1.00 0.00 H new ATOM 0 HA CYS A 12 2.746 0.018 -5.231 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.216 -2.537 -4.992 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.464 -2.795 -6.194 1.00 0.00 H new ATOM 152 N LEU A 13 5.029 0.224 -6.357 1.00 0.00 N ATOM 153 CA LEU A 13 6.080 0.924 -7.039 1.00 0.00 C ATOM 154 C LEU A 13 7.339 0.846 -6.196 1.00 0.00 C ATOM 155 O LEU A 13 7.463 1.426 -5.114 1.00 0.00 O ATOM 156 CB LEU A 13 5.656 2.408 -7.177 1.00 0.00 C ATOM 157 CG LEU A 13 6.752 3.402 -7.610 1.00 0.00 C ATOM 158 CD1 LEU A 13 7.145 3.152 -9.067 1.00 0.00 C ATOM 159 CD2 LEU A 13 6.290 4.851 -7.411 1.00 0.00 C ATOM 0 H LEU A 13 5.181 0.172 -5.350 1.00 0.00 H new ATOM 0 HA LEU A 13 6.264 0.488 -8.021 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.841 2.464 -7.899 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.256 2.738 -6.218 1.00 0.00 H new ATOM 0 HG LEU A 13 7.628 3.244 -6.981 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.920 3.860 -9.362 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.524 2.135 -9.172 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.272 3.282 -9.707 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.082 5.532 -7.724 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.397 5.034 -8.009 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.062 5.019 -6.358 1.00 0.00 H new ATOM 171 N CYS A 14 8.321 0.081 -6.681 1.00 0.00 N ATOM 172 CA CYS A 14 9.681 0.104 -6.195 1.00 0.00 C ATOM 173 C CYS A 14 10.549 1.064 -6.975 1.00 0.00 C ATOM 174 O CYS A 14 10.400 1.228 -8.190 1.00 0.00 O ATOM 175 CB CYS A 14 10.330 -1.289 -6.102 1.00 0.00 C ATOM 176 SG CYS A 14 9.577 -2.424 -4.876 1.00 0.00 S ATOM 0 H CYS A 14 8.177 -0.584 -7.441 1.00 0.00 H new ATOM 0 HA CYS A 14 9.611 0.473 -5.172 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.284 -1.759 -7.084 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.385 -1.165 -5.857 1.00 0.00 H new ATOM 181 N THR A 15 11.481 1.743 -6.286 1.00 0.00 N ATOM 182 CA THR A 15 12.326 2.761 -6.901 1.00 0.00 C ATOM 183 C THR A 15 13.587 2.218 -7.545 1.00 0.00 C ATOM 184 O THR A 15 14.101 1.146 -7.217 1.00 0.00 O ATOM 185 CB THR A 15 12.761 3.879 -5.947 1.00 0.00 C ATOM 186 OG1 THR A 15 13.521 3.403 -4.837 1.00 0.00 O ATOM 187 CG2 THR A 15 11.512 4.569 -5.386 1.00 0.00 C ATOM 0 H THR A 15 11.664 1.598 -5.293 1.00 0.00 H new ATOM 0 HA THR A 15 11.663 3.164 -7.667 1.00 0.00 H new ATOM 0 HB THR A 15 13.388 4.558 -6.525 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.957 2.831 -4.276 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.811 5.366 -4.706 1.00 0.00 H new ATOM 0 HG22 THR A 15 10.930 4.991 -6.206 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.905 3.841 -4.847 1.00 0.00 H new ATOM 195 N ARG A 16 14.142 2.993 -8.493 1.00 0.00 N ATOM 196 CA ARG A 16 15.570 3.065 -8.706 1.00 0.00 C ATOM 197 C ARG A 16 16.170 4.037 -7.698 1.00 0.00 C ATOM 198 O ARG A 16 15.790 5.209 -7.654 1.00 0.00 O ATOM 199 CB ARG A 16 15.945 3.530 -10.134 1.00 0.00 C ATOM 200 CG ARG A 16 15.742 2.475 -11.236 1.00 0.00 C ATOM 201 CD ARG A 16 16.615 1.225 -11.041 1.00 0.00 C ATOM 202 NE ARG A 16 16.575 0.368 -12.270 1.00 0.00 N ATOM 203 CZ ARG A 16 15.558 -0.505 -12.539 1.00 0.00 C ATOM 204 NH1 ARG A 16 14.456 -0.577 -11.743 1.00 0.00 N ATOM 205 NH2 ARG A 16 15.660 -1.328 -13.622 1.00 0.00 N ATOM 0 H ARG A 16 13.600 3.582 -9.125 1.00 0.00 H new ATOM 0 HA ARG A 16 15.968 2.059 -8.577 1.00 0.00 H new ATOM 0 HB2 ARG A 16 15.351 4.410 -10.381 1.00 0.00 H new ATOM 0 HB3 ARG A 16 16.990 3.840 -10.136 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.693 2.179 -11.258 1.00 0.00 H new ATOM 0 HG3 ARG A 16 15.968 2.921 -12.204 1.00 0.00 H new ATOM 0 HD2 ARG A 16 17.642 1.520 -10.828 1.00 0.00 H new ATOM 0 HD3 ARG A 16 16.262 0.656 -10.181 1.00 0.00 H new ATOM 0 HE ARG A 16 17.343 0.440 -12.937 1.00 0.00 H new ATOM 0 HH11 ARG A 16 14.377 0.028 -10.926 1.00 0.00 H new ATOM 0 HH12 ARG A 16 13.710 -1.236 -11.964 1.00 0.00 H new ATOM 0 HH21 ARG A 16 16.487 -1.287 -14.218 1.00 0.00 H new ATOM 0 HH22 ARG A 16 14.910 -1.985 -13.836 1.00 0.00 H new ATOM 219 N SER A 17 17.105 3.574 -6.860 1.00 0.00 N ATOM 220 CA SER A 17 17.798 4.377 -5.870 1.00 0.00 C ATOM 221 C SER A 17 18.821 3.495 -5.197 1.00 0.00 C ATOM 222 O SER A 17 18.886 2.290 -5.427 1.00 0.00 O ATOM 223 CB SER A 17 16.892 4.999 -4.763 1.00 0.00 C ATOM 224 OG SER A 17 17.536 6.072 -4.059 1.00 0.00 O ATOM 0 H SER A 17 17.403 2.598 -6.860 1.00 0.00 H new ATOM 0 HA SER A 17 18.232 5.219 -6.409 1.00 0.00 H new ATOM 0 HB2 SER A 17 15.972 5.368 -5.217 1.00 0.00 H new ATOM 0 HB3 SER A 17 16.608 4.223 -4.053 1.00 0.00 H new ATOM 0 HG SER A 17 16.928 6.428 -3.378 1.00 0.00 H new ATOM 230 N GLN A 18 19.623 4.075 -4.308 1.00 0.00 N ATOM 231 CA GLN A 18 20.732 3.441 -3.634 1.00 0.00 C ATOM 232 C GLN A 18 20.957 4.215 -2.341 1.00 0.00 C ATOM 233 O GLN A 18 21.579 5.281 -2.372 1.00 0.00 O ATOM 234 CB GLN A 18 22.029 3.534 -4.471 1.00 0.00 C ATOM 235 CG GLN A 18 22.057 2.551 -5.660 1.00 0.00 C ATOM 236 CD GLN A 18 23.341 2.681 -6.456 1.00 0.00 C ATOM 237 OE1 GLN A 18 23.475 3.528 -7.345 1.00 0.00 O ATOM 238 NE2 GLN A 18 24.339 1.831 -6.149 1.00 0.00 N ATOM 0 H GLN A 18 19.503 5.049 -4.030 1.00 0.00 H new ATOM 0 HA GLN A 18 20.504 2.388 -3.467 1.00 0.00 H new ATOM 0 HB2 GLN A 18 22.139 4.551 -4.846 1.00 0.00 H new ATOM 0 HB3 GLN A 18 22.885 3.338 -3.826 1.00 0.00 H new ATOM 0 HG2 GLN A 18 21.957 1.530 -5.292 1.00 0.00 H new ATOM 0 HG3 GLN A 18 21.203 2.740 -6.311 1.00 0.00 H new ATOM 0 HE21 GLN A 18 24.210 1.138 -5.412 1.00 0.00 H new ATOM 0 HE22 GLN A 18 25.224 1.880 -6.654 1.00 0.00 H new ATOM 247 N PRO A 19 20.477 3.772 -1.187 1.00 0.00 N ATOM 248 CA PRO A 19 19.707 2.546 -0.961 1.00 0.00 C ATOM 249 C PRO A 19 18.307 2.598 -1.593 1.00 0.00 C ATOM 250 O PRO A 19 17.785 3.696 -1.798 1.00 0.00 O ATOM 251 CB PRO A 19 19.643 2.472 0.575 1.00 0.00 C ATOM 252 CG PRO A 19 19.647 3.937 1.018 1.00 0.00 C ATOM 253 CD PRO A 19 20.595 4.590 0.018 1.00 0.00 C ATOM 0 HA PRO A 19 20.162 1.669 -1.422 1.00 0.00 H new ATOM 0 HB2 PRO A 19 18.744 1.956 0.912 1.00 0.00 H new ATOM 0 HB3 PRO A 19 20.495 1.929 0.984 1.00 0.00 H new ATOM 0 HG2 PRO A 19 18.650 4.375 0.975 1.00 0.00 H new ATOM 0 HG3 PRO A 19 20.001 4.049 2.043 1.00 0.00 H new ATOM 0 HD2 PRO A 19 20.315 5.625 -0.176 1.00 0.00 H new ATOM 0 HD3 PRO A 19 21.619 4.601 0.391 1.00 0.00 H new ATOM 261 N PRO A 20 17.689 1.482 -1.964 1.00 0.00 N ATOM 262 CA PRO A 20 16.395 1.478 -2.637 1.00 0.00 C ATOM 263 C PRO A 20 15.262 1.838 -1.702 1.00 0.00 C ATOM 264 O PRO A 20 15.469 2.011 -0.502 1.00 0.00 O ATOM 265 CB PRO A 20 16.270 0.024 -3.114 1.00 0.00 C ATOM 266 CG PRO A 20 16.995 -0.780 -2.037 1.00 0.00 C ATOM 267 CD PRO A 20 18.172 0.127 -1.681 1.00 0.00 C ATOM 0 HA PRO A 20 16.336 2.214 -3.439 1.00 0.00 H new ATOM 0 HB2 PRO A 20 15.227 -0.279 -3.204 1.00 0.00 H new ATOM 0 HB3 PRO A 20 16.728 -0.116 -4.093 1.00 0.00 H new ATOM 0 HG2 PRO A 20 16.356 -0.972 -1.175 1.00 0.00 H new ATOM 0 HG3 PRO A 20 17.328 -1.749 -2.409 1.00 0.00 H new ATOM 0 HD2 PRO A 20 18.456 0.017 -0.634 1.00 0.00 H new ATOM 0 HD3 PRO A 20 19.053 -0.113 -2.277 1.00 0.00 H new ATOM 275 N THR A 21 14.041 1.937 -2.237 1.00 0.00 N ATOM 276 CA THR A 21 12.868 2.319 -1.471 1.00 0.00 C ATOM 277 C THR A 21 11.673 1.838 -2.240 1.00 0.00 C ATOM 278 O THR A 21 11.680 1.714 -3.462 1.00 0.00 O ATOM 279 CB THR A 21 12.683 3.830 -1.262 1.00 0.00 C ATOM 280 OG1 THR A 21 13.398 4.628 -2.201 1.00 0.00 O ATOM 281 CG2 THR A 21 13.199 4.208 0.126 1.00 0.00 C ATOM 0 H THR A 21 13.846 1.751 -3.221 1.00 0.00 H new ATOM 0 HA THR A 21 12.988 1.881 -0.480 1.00 0.00 H new ATOM 0 HB THR A 21 11.618 4.025 -1.387 1.00 0.00 H new ATOM 0 HG1 THR A 21 13.373 4.198 -3.081 1.00 0.00 H new ATOM 0 HG21 THR A 21 13.071 5.279 0.282 1.00 0.00 H new ATOM 0 HG22 THR A 21 12.638 3.661 0.884 1.00 0.00 H new ATOM 0 HG23 THR A 21 14.256 3.954 0.203 1.00 0.00 H new ATOM 289 N CYS A 22 10.590 1.479 -1.545 1.00 0.00 N ATOM 290 CA CYS A 22 9.438 0.964 -2.242 1.00 0.00 C ATOM 291 C CYS A 22 8.187 1.388 -1.517 1.00 0.00 C ATOM 292 O CYS A 22 8.227 1.938 -0.415 1.00 0.00 O ATOM 293 CB CYS A 22 9.611 -0.557 -2.466 1.00 0.00 C ATOM 294 SG CYS A 22 8.430 -1.319 -3.611 1.00 0.00 S ATOM 0 H CYS A 22 10.499 1.537 -0.531 1.00 0.00 H new ATOM 0 HA CYS A 22 9.339 1.384 -3.243 1.00 0.00 H new ATOM 0 HB2 CYS A 22 10.619 -0.739 -2.838 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.531 -1.060 -1.502 1.00 0.00 H new ATOM 299 N ARG A 23 7.023 1.174 -2.130 1.00 0.00 N ATOM 300 CA ARG A 23 5.888 2.019 -1.877 1.00 0.00 C ATOM 301 C ARG A 23 4.683 1.474 -2.592 1.00 0.00 C ATOM 302 O ARG A 23 4.717 0.992 -3.714 1.00 0.00 O ATOM 303 CB ARG A 23 6.073 3.434 -2.514 1.00 0.00 C ATOM 304 CG ARG A 23 6.622 4.526 -1.584 1.00 0.00 C ATOM 305 CD ARG A 23 5.662 4.957 -0.463 1.00 0.00 C ATOM 306 NE ARG A 23 4.386 5.476 -1.037 1.00 0.00 N ATOM 307 CZ ARG A 23 4.224 6.711 -1.604 1.00 0.00 C ATOM 308 NH1 ARG A 23 5.255 7.596 -1.709 1.00 0.00 N ATOM 309 NH2 ARG A 23 2.984 7.027 -2.077 1.00 0.00 N ATOM 0 H ARG A 23 6.855 0.423 -2.800 1.00 0.00 H new ATOM 0 HA ARG A 23 5.779 2.065 -0.793 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.744 3.341 -3.368 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.109 3.765 -2.901 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.548 4.169 -1.133 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.876 5.401 -2.183 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.455 4.111 0.192 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.131 5.727 0.150 1.00 0.00 H new ATOM 0 HE ARG A 23 3.572 4.863 -1.004 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.180 7.345 -1.360 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.102 8.509 -2.137 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.222 6.353 -2.000 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.819 7.937 -2.507 1.00 0.00 H new ATOM 323 N CYS A 24 3.539 1.584 -1.922 1.00 0.00 N ATOM 324 CA CYS A 24 2.244 1.397 -2.536 1.00 0.00 C ATOM 325 C CYS A 24 1.788 2.740 -3.043 1.00 0.00 C ATOM 326 O CYS A 24 2.393 3.767 -2.743 1.00 0.00 O ATOM 327 CB CYS A 24 1.236 0.774 -1.536 1.00 0.00 C ATOM 328 SG CYS A 24 1.748 -0.915 -1.082 1.00 0.00 S ATOM 0 H CYS A 24 3.493 1.808 -0.928 1.00 0.00 H new ATOM 0 HA CYS A 24 2.308 0.695 -3.367 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.172 1.394 -0.642 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.241 0.752 -1.980 1.00 0.00 H new ATOM 333 N VAL A 25 0.665 2.797 -3.756 1.00 0.00 N ATOM 334 CA VAL A 25 0.343 3.886 -4.662 1.00 0.00 C ATOM 335 C VAL A 25 -1.042 3.507 -5.170 1.00 0.00 C ATOM 336 O VAL A 25 -1.402 3.503 -6.341 1.00 0.00 O ATOM 337 CB VAL A 25 1.260 4.010 -5.902 1.00 0.00 C ATOM 338 CG1 VAL A 25 2.619 4.673 -5.607 1.00 0.00 C ATOM 339 CG2 VAL A 25 1.538 2.629 -6.513 1.00 0.00 C ATOM 0 H VAL A 25 -0.054 2.075 -3.717 1.00 0.00 H new ATOM 0 HA VAL A 25 0.441 4.834 -4.134 1.00 0.00 H new ATOM 0 HB VAL A 25 0.712 4.649 -6.595 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.206 4.724 -6.524 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.457 5.680 -5.223 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.158 4.084 -4.865 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.185 2.740 -7.384 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.030 1.996 -5.774 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.597 2.169 -6.816 1.00 0.00 H new ATOM 349 N ASP A 26 -1.891 3.203 -4.173 1.00 0.00 N ATOM 350 CA ASP A 26 -3.319 3.083 -4.267 1.00 0.00 C ATOM 351 C ASP A 26 -3.955 3.958 -3.198 1.00 0.00 C ATOM 352 O ASP A 26 -3.357 4.198 -2.152 1.00 0.00 O ATOM 353 CB ASP A 26 -3.765 1.600 -4.128 1.00 0.00 C ATOM 354 CG ASP A 26 -3.018 0.861 -3.029 1.00 0.00 C ATOM 355 OD1 ASP A 26 -3.131 1.042 -1.839 1.00 0.00 O ATOM 356 OD2 ASP A 26 -2.160 -0.099 -3.526 1.00 0.00 O ATOM 0 H ASP A 26 -1.555 3.027 -3.226 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.650 3.421 -5.249 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -4.835 1.565 -3.921 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.607 1.087 -5.077 1.00 0.00 H new ATOM 362 N VAL A 27 -5.173 4.464 -3.456 1.00 0.00 N ATOM 363 CA VAL A 27 -5.960 5.221 -2.513 1.00 0.00 C ATOM 364 C VAL A 27 -7.260 4.490 -2.285 1.00 0.00 C ATOM 365 O VAL A 27 -8.291 4.719 -2.908 1.00 0.00 O ATOM 366 CB VAL A 27 -6.205 6.626 -2.989 1.00 0.00 C ATOM 367 CG1 VAL A 27 -6.888 7.440 -1.887 1.00 0.00 C ATOM 368 CG2 VAL A 27 -4.851 7.275 -3.272 1.00 0.00 C ATOM 0 H VAL A 27 -5.636 4.345 -4.357 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.411 5.307 -1.575 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.835 6.603 -3.878 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.062 8.456 -2.240 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.841 6.977 -1.630 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.248 7.467 -1.005 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -5.003 8.297 -3.619 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.255 7.287 -2.359 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.328 6.705 -4.040 1.00 0.00 H new ATOM 378 N ARG A 28 -7.203 3.544 -1.355 1.00 0.00 N ATOM 379 CA ARG A 28 -8.252 2.624 -1.019 1.00 0.00 C ATOM 380 C ARG A 28 -7.932 2.057 0.325 1.00 0.00 C ATOM 381 O ARG A 28 -8.536 2.406 1.337 1.00 0.00 O ATOM 382 CB ARG A 28 -8.287 1.443 -2.011 1.00 0.00 C ATOM 383 CG ARG A 28 -9.290 1.627 -3.146 1.00 0.00 C ATOM 384 CD ARG A 28 -9.249 0.443 -4.107 1.00 0.00 C ATOM 385 NE ARG A 28 -10.354 0.614 -5.106 1.00 0.00 N ATOM 386 CZ ARG A 28 -11.621 0.138 -4.924 1.00 0.00 C ATOM 387 NH1 ARG A 28 -11.932 -0.679 -3.876 1.00 0.00 N ATOM 388 NH2 ARG A 28 -12.599 0.494 -5.805 1.00 0.00 N ATOM 0 H ARG A 28 -6.367 3.401 -0.788 1.00 0.00 H new ATOM 0 HA ARG A 28 -9.208 3.147 -1.043 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.292 1.306 -2.435 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -8.530 0.530 -1.467 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -10.294 1.733 -2.735 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -9.068 2.547 -3.687 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.284 0.396 -4.612 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.370 -0.493 -3.562 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.148 1.114 -5.971 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -11.210 -0.947 -3.207 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -12.886 -1.021 -3.762 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -12.380 1.109 -6.589 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -13.549 0.145 -5.680 1.00 0.00 H new ATOM 402 N GLU A 29 -6.972 1.124 0.265 1.00 0.00 N ATOM 403 CA GLU A 29 -6.512 0.224 1.261 1.00 0.00 C ATOM 404 C GLU A 29 -6.141 0.815 2.593 1.00 0.00 C ATOM 405 O GLU A 29 -5.170 1.548 2.773 1.00 0.00 O ATOM 406 CB GLU A 29 -5.391 -0.660 0.700 1.00 0.00 C ATOM 407 CG GLU A 29 -5.889 -1.764 -0.268 1.00 0.00 C ATOM 408 CD GLU A 29 -4.697 -2.455 -0.896 1.00 0.00 C ATOM 409 OE1 GLU A 29 -4.098 -3.442 -0.511 1.00 0.00 O ATOM 410 OE2 GLU A 29 -4.216 -1.751 -1.967 1.00 0.00 O ATOM 0 H GLU A 29 -6.453 0.989 -0.603 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.386 -0.380 1.504 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.671 -0.030 0.178 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.861 -1.129 1.529 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.501 -2.487 0.271 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.520 -1.327 -1.042 1.00 0.00 H new ATOM 418 N SER A 30 -6.962 0.429 3.565 1.00 0.00 N ATOM 419 CA SER A 30 -6.698 0.523 4.987 1.00 0.00 C ATOM 420 C SER A 30 -5.386 -0.108 5.426 1.00 0.00 C ATOM 421 O SER A 30 -4.823 -1.012 4.802 1.00 0.00 O ATOM 422 CB SER A 30 -7.856 -0.032 5.868 1.00 0.00 C ATOM 423 OG SER A 30 -8.221 -1.377 5.528 1.00 0.00 O ATOM 0 H SER A 30 -7.876 0.022 3.366 1.00 0.00 H new ATOM 0 HA SER A 30 -6.617 1.598 5.150 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.558 0.004 6.916 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.728 0.614 5.762 1.00 0.00 H new ATOM 0 HG SER A 30 -8.949 -1.676 6.112 1.00 0.00 H new ATOM 429 N CYS A 31 -4.812 0.417 6.513 1.00 0.00 N ATOM 430 CA CYS A 31 -3.434 0.137 6.858 1.00 0.00 C ATOM 431 C CYS A 31 -3.222 -1.158 7.629 1.00 0.00 C ATOM 432 O CYS A 31 -4.128 -1.830 8.120 1.00 0.00 O ATOM 433 CB CYS A 31 -2.876 1.305 7.688 1.00 0.00 C ATOM 434 SG CYS A 31 -2.741 2.825 6.717 1.00 0.00 S ATOM 0 H CYS A 31 -5.291 1.039 7.165 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.907 0.017 5.911 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.523 1.480 8.547 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.894 1.036 8.078 1.00 0.00 H new ATOM 439 N HIS A 32 -1.951 -1.574 7.750 1.00 0.00 N ATOM 440 CA HIS A 32 -1.563 -2.647 8.636 1.00 0.00 C ATOM 441 C HIS A 32 -0.314 -2.176 9.364 1.00 0.00 C ATOM 442 O HIS A 32 -0.196 -1.001 9.691 1.00 0.00 O ATOM 443 CB HIS A 32 -1.385 -3.983 7.869 1.00 0.00 C ATOM 444 CG HIS A 32 -2.597 -4.451 7.120 1.00 0.00 C ATOM 445 ND1 HIS A 32 -2.820 -4.066 5.831 1.00 0.00 N ATOM 446 CD2 HIS A 32 -3.565 -5.342 7.443 1.00 0.00 C ATOM 447 CE1 HIS A 32 -3.889 -4.696 5.383 1.00 0.00 C ATOM 448 NE2 HIS A 32 -4.362 -5.482 6.340 1.00 0.00 N ATOM 0 H HIS A 32 -1.174 -1.166 7.230 1.00 0.00 H new ATOM 0 HA HIS A 32 -2.340 -2.869 9.368 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.561 -3.873 7.164 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.095 -4.757 8.580 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.685 -5.846 8.391 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -4.311 -4.589 4.395 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -5.180 -6.087 6.267 1.00 0.00 H new ATOM 457 N SER A 33 0.665 -3.041 9.657 1.00 0.00 N ATOM 458 CA SER A 33 1.763 -2.700 10.544 1.00 0.00 C ATOM 459 C SER A 33 2.921 -1.976 9.865 1.00 0.00 C ATOM 460 O SER A 33 3.504 -1.037 10.405 1.00 0.00 O ATOM 461 CB SER A 33 2.285 -3.999 11.187 1.00 0.00 C ATOM 462 OG SER A 33 1.250 -4.657 11.920 1.00 0.00 O ATOM 0 H SER A 33 0.711 -3.989 9.284 1.00 0.00 H new ATOM 0 HA SER A 33 1.368 -2.002 11.282 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.667 -4.664 10.413 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.118 -3.771 11.852 1.00 0.00 H new ATOM 0 HG SER A 33 1.603 -5.480 12.318 1.00 0.00 H new ATOM 468 N ALA A 34 3.270 -2.355 8.618 1.00 0.00 N ATOM 469 CA ALA A 34 4.322 -1.734 7.830 1.00 0.00 C ATOM 470 C ALA A 34 4.037 -0.301 7.379 1.00 0.00 C ATOM 471 O ALA A 34 4.879 0.417 6.843 1.00 0.00 O ATOM 472 CB ALA A 34 4.606 -2.587 6.579 1.00 0.00 C ATOM 0 H ALA A 34 2.808 -3.123 8.131 1.00 0.00 H new ATOM 0 HA ALA A 34 5.181 -1.682 8.499 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.395 -2.119 5.991 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.924 -3.584 6.883 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.701 -2.662 5.977 1.00 0.00 H new ATOM 478 N CYS A 35 2.796 0.144 7.581 1.00 0.00 N ATOM 479 CA CYS A 35 2.353 1.474 7.234 1.00 0.00 C ATOM 480 C CYS A 35 2.099 2.321 8.470 1.00 0.00 C ATOM 481 O CYS A 35 1.171 2.069 9.227 1.00 0.00 O ATOM 482 CB CYS A 35 1.078 1.373 6.377 1.00 0.00 C ATOM 483 SG CYS A 35 0.537 2.967 5.700 1.00 0.00 S ATOM 0 H CYS A 35 2.064 -0.430 7.999 1.00 0.00 H new ATOM 0 HA CYS A 35 3.142 1.966 6.665 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.255 0.679 5.555 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.275 0.952 6.982 1.00 0.00 H new ATOM 488 N ASP A 36 2.915 3.368 8.689 1.00 0.00 N ATOM 489 CA ASP A 36 2.740 4.324 9.767 1.00 0.00 C ATOM 490 C ASP A 36 1.875 5.514 9.325 1.00 0.00 C ATOM 491 O ASP A 36 0.815 5.785 9.885 1.00 0.00 O ATOM 492 CB ASP A 36 4.139 4.755 10.325 1.00 0.00 C ATOM 493 CG ASP A 36 5.021 5.397 9.267 1.00 0.00 C ATOM 494 OD1 ASP A 36 5.136 4.981 8.130 1.00 0.00 O ATOM 495 OD2 ASP A 36 5.579 6.587 9.656 1.00 0.00 O ATOM 0 H ASP A 36 3.726 3.566 8.103 1.00 0.00 H new ATOM 0 HA ASP A 36 2.195 3.850 10.583 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.997 5.456 11.148 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.647 3.882 10.734 1.00 0.00 H new ATOM 501 N LYS A 37 2.303 6.257 8.282 1.00 0.00 N ATOM 502 CA LYS A 37 1.608 7.440 7.808 1.00 0.00 C ATOM 503 C LYS A 37 0.471 7.103 6.861 1.00 0.00 C ATOM 504 O LYS A 37 0.568 7.147 5.631 1.00 0.00 O ATOM 505 CB LYS A 37 2.567 8.468 7.167 1.00 0.00 C ATOM 506 CG LYS A 37 1.939 9.845 6.879 1.00 0.00 C ATOM 507 CD LYS A 37 1.451 10.594 8.129 1.00 0.00 C ATOM 508 CE LYS A 37 1.079 12.052 7.825 1.00 0.00 C ATOM 509 NZ LYS A 37 0.467 12.704 9.004 1.00 0.00 N ATOM 0 H LYS A 37 3.147 6.039 7.752 1.00 0.00 H new ATOM 0 HA LYS A 37 1.172 7.902 8.694 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.423 8.606 7.827 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.948 8.055 6.233 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.672 10.464 6.362 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.098 9.712 6.198 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.584 10.079 8.544 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.230 10.571 8.891 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.970 12.602 7.523 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.384 12.086 6.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.226 13.688 8.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.396 12.191 9.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.141 12.692 9.796 1.00 0.00 H new ATOM 523 N CYS A 38 -0.645 6.734 7.485 1.00 0.00 N ATOM 524 CA CYS A 38 -1.949 6.544 6.929 1.00 0.00 C ATOM 525 C CYS A 38 -2.670 7.863 6.924 1.00 0.00 C ATOM 526 O CYS A 38 -2.897 8.453 7.979 1.00 0.00 O ATOM 527 CB CYS A 38 -2.690 5.598 7.889 1.00 0.00 C ATOM 528 SG CYS A 38 -1.822 4.022 8.053 1.00 0.00 S ATOM 0 H CYS A 38 -0.640 6.547 8.488 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.899 6.147 5.915 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.783 6.069 8.868 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.701 5.423 7.522 1.00 0.00 H new ATOM 533 N VAL A 39 -3.038 8.397 5.755 1.00 0.00 N ATOM 534 CA VAL A 39 -3.923 9.530 5.700 1.00 0.00 C ATOM 535 C VAL A 39 -5.095 9.092 4.833 1.00 0.00 C ATOM 536 O VAL A 39 -4.958 8.176 4.015 1.00 0.00 O ATOM 537 CB VAL A 39 -3.220 10.787 5.230 1.00 0.00 C ATOM 538 CG1 VAL A 39 -1.717 10.731 5.515 1.00 0.00 C ATOM 539 CG2 VAL A 39 -3.384 11.034 3.742 1.00 0.00 C ATOM 0 H VAL A 39 -2.730 8.053 4.845 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.286 9.818 6.687 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.691 11.596 5.787 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.246 11.649 5.164 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.554 10.626 6.588 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.280 9.878 4.996 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.859 11.948 3.465 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.968 10.194 3.186 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -4.443 11.138 3.505 1.00 0.00 H new ATOM 549 N CYS A 40 -6.282 9.711 4.968 1.00 0.00 N ATOM 550 CA CYS A 40 -7.473 9.167 4.363 1.00 0.00 C ATOM 551 C CYS A 40 -8.438 10.256 3.947 1.00 0.00 C ATOM 552 O CYS A 40 -8.882 11.109 4.716 1.00 0.00 O ATOM 553 CB CYS A 40 -8.242 8.254 5.331 1.00 0.00 C ATOM 554 SG CYS A 40 -7.407 6.712 5.819 1.00 0.00 S ATOM 0 H CYS A 40 -6.424 10.577 5.488 1.00 0.00 H new ATOM 0 HA CYS A 40 -7.124 8.605 3.497 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -8.465 8.823 6.234 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -9.197 7.996 4.873 1.00 0.00 H new ATOM 559 N ALA A 41 -8.753 10.250 2.648 1.00 0.00 N ATOM 560 CA ALA A 41 -9.767 11.041 1.993 1.00 0.00 C ATOM 561 C ALA A 41 -11.225 10.724 2.331 1.00 0.00 C ATOM 562 O ALA A 41 -11.637 9.571 2.462 1.00 0.00 O ATOM 563 CB ALA A 41 -9.635 10.930 0.468 1.00 0.00 C ATOM 0 H ALA A 41 -8.263 9.644 1.990 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.568 12.041 2.378 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -10.408 11.533 -0.009 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.653 11.290 0.161 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.750 9.889 0.168 1.00 0.00 H new ATOM 569 N TYR A 42 -12.067 11.770 2.326 1.00 0.00 N ATOM 570 CA TYR A 42 -13.506 11.664 2.316 1.00 0.00 C ATOM 571 C TYR A 42 -14.113 11.464 0.940 1.00 0.00 C ATOM 572 O TYR A 42 -14.801 12.290 0.337 1.00 0.00 O ATOM 573 CB TYR A 42 -14.161 12.859 3.046 1.00 0.00 C ATOM 574 CG TYR A 42 -13.681 14.194 2.538 1.00 0.00 C ATOM 575 CD1 TYR A 42 -12.523 14.802 3.049 1.00 0.00 C ATOM 576 CD2 TYR A 42 -14.353 14.847 1.489 1.00 0.00 C ATOM 577 CE1 TYR A 42 -12.032 15.998 2.495 1.00 0.00 C ATOM 578 CE2 TYR A 42 -13.852 16.023 0.900 1.00 0.00 C ATOM 579 CZ TYR A 42 -12.684 16.590 1.406 1.00 0.00 C ATOM 580 OH TYR A 42 -12.179 17.771 0.838 1.00 0.00 O ATOM 0 H TYR A 42 -11.739 12.736 2.329 1.00 0.00 H new ATOM 0 HA TYR A 42 -13.728 10.748 2.864 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -15.243 12.800 2.930 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -13.951 12.785 4.113 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.003 14.345 3.878 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -15.282 14.433 1.124 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -11.149 16.461 2.911 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.366 16.480 0.067 1.00 0.00 H new ATOM 0 HH TYR A 42 -12.751 18.046 0.091 1.00 0.00 H new ATOM 590 N SER A 43 -13.887 10.325 0.311 1.00 0.00 N ATOM 591 CA SER A 43 -14.802 9.854 -0.725 1.00 0.00 C ATOM 592 C SER A 43 -16.267 9.543 -0.370 1.00 0.00 C ATOM 593 O SER A 43 -16.925 10.111 0.505 1.00 0.00 O ATOM 594 CB SER A 43 -14.128 8.693 -1.535 1.00 0.00 C ATOM 595 OG SER A 43 -14.564 8.573 -2.901 1.00 0.00 O ATOM 0 H SER A 43 -13.091 9.713 0.492 1.00 0.00 H new ATOM 0 HA SER A 43 -14.952 10.745 -1.334 1.00 0.00 H new ATOM 0 HB2 SER A 43 -13.048 8.843 -1.526 1.00 0.00 H new ATOM 0 HB3 SER A 43 -14.324 7.751 -1.023 1.00 0.00 H new ATOM 0 HG SER A 43 -13.783 8.526 -3.491 1.00 0.00 H new ATOM 601 N ASN A 44 -16.808 8.523 -1.058 1.00 0.00 N ATOM 602 CA ASN A 44 -18.007 7.740 -0.802 1.00 0.00 C ATOM 603 C ASN A 44 -17.741 6.341 -1.348 1.00 0.00 C ATOM 604 O ASN A 44 -17.805 6.167 -2.577 1.00 0.00 O ATOM 605 CB ASN A 44 -19.210 8.400 -1.507 1.00 0.00 C ATOM 606 CG ASN A 44 -20.546 7.752 -1.185 1.00 0.00 C ATOM 607 OD1 ASN A 44 -20.775 6.503 -1.646 1.00 0.00 O flip ATOM 608 ND2 ASN A 44 -21.423 8.350 -0.565 1.00 0.00 N flip ATOM 0 H ASN A 44 -16.351 8.196 -1.909 1.00 0.00 H new ATOM 0 HA ASN A 44 -18.242 7.688 0.261 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -19.251 9.452 -1.225 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -19.051 8.365 -2.585 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -21.249 9.293 -0.217 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -22.325 7.903 -0.398 1.00 0.00 H new ATOM 615 N PRO A 45 -17.472 5.331 -0.564 1.00 0.00 N ATOM 616 CA PRO A 45 -17.043 5.383 0.830 1.00 0.00 C ATOM 617 C PRO A 45 -15.578 5.811 0.947 1.00 0.00 C ATOM 618 O PRO A 45 -14.899 5.780 -0.078 1.00 0.00 O ATOM 619 CB PRO A 45 -17.210 3.904 1.250 1.00 0.00 C ATOM 620 CG PRO A 45 -16.846 3.116 -0.005 1.00 0.00 C ATOM 621 CD PRO A 45 -17.455 3.976 -1.102 1.00 0.00 C ATOM 0 HA PRO A 45 -17.599 6.097 1.438 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -16.555 3.650 2.084 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -18.230 3.694 1.571 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -15.768 3.008 -0.121 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -17.267 2.111 0.007 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -16.864 3.923 -2.017 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -18.461 3.640 -1.353 1.00 0.00 H new ATOM 629 N PRO A 46 -15.038 6.227 2.088 1.00 0.00 N ATOM 630 CA PRO A 46 -13.728 6.872 2.166 1.00 0.00 C ATOM 631 C PRO A 46 -12.543 5.973 1.844 1.00 0.00 C ATOM 632 O PRO A 46 -12.659 4.750 1.808 1.00 0.00 O ATOM 633 CB PRO A 46 -13.671 7.382 3.610 1.00 0.00 C ATOM 634 CG PRO A 46 -14.633 6.482 4.377 1.00 0.00 C ATOM 635 CD PRO A 46 -15.749 6.256 3.366 1.00 0.00 C ATOM 0 HA PRO A 46 -13.639 7.652 1.410 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -12.661 7.316 4.013 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -13.972 8.428 3.673 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.161 5.546 4.677 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.999 6.960 5.286 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -16.280 5.323 3.553 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -16.489 7.055 3.397 1.00 0.00 H new ATOM 643 N GLN A 47 -11.380 6.575 1.542 1.00 0.00 N ATOM 644 CA GLN A 47 -10.276 5.918 0.873 1.00 0.00 C ATOM 645 C GLN A 47 -8.992 6.427 1.502 1.00 0.00 C ATOM 646 O GLN A 47 -9.006 7.450 2.175 1.00 0.00 O ATOM 647 CB GLN A 47 -10.347 6.222 -0.647 1.00 0.00 C ATOM 648 CG GLN A 47 -11.566 5.541 -1.333 1.00 0.00 C ATOM 649 CD GLN A 47 -11.804 5.913 -2.797 1.00 0.00 C ATOM 650 OE1 GLN A 47 -12.896 6.345 -3.180 1.00 0.00 O ATOM 651 NE2 GLN A 47 -10.794 5.712 -3.660 1.00 0.00 N ATOM 0 H GLN A 47 -11.191 7.552 1.766 1.00 0.00 H new ATOM 0 HA GLN A 47 -10.318 4.835 0.987 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.405 7.300 -0.797 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.428 5.883 -1.126 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.437 4.461 -1.269 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -12.463 5.789 -0.765 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -9.900 5.355 -3.324 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.922 5.917 -4.651 1.00 0.00 H new ATOM 660 N CYS A 48 -7.841 5.759 1.317 1.00 0.00 N ATOM 661 CA CYS A 48 -6.759 5.849 2.282 1.00 0.00 C ATOM 662 C CYS A 48 -5.467 5.458 1.627 1.00 0.00 C ATOM 663 O CYS A 48 -5.429 4.624 0.726 1.00 0.00 O ATOM 664 CB CYS A 48 -6.937 4.857 3.460 1.00 0.00 C ATOM 665 SG CYS A 48 -8.245 5.271 4.652 1.00 0.00 S ATOM 0 H CYS A 48 -7.647 5.160 0.514 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.761 6.876 2.646 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.145 3.869 3.050 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.991 4.787 3.997 1.00 0.00 H new ATOM 670 N GLN A 49 -4.383 6.139 2.039 1.00 0.00 N ATOM 671 CA GLN A 49 -3.107 6.068 1.391 1.00 0.00 C ATOM 672 C GLN A 49 -1.945 5.987 2.369 1.00 0.00 C ATOM 673 O GLN A 49 -1.839 6.744 3.335 1.00 0.00 O ATOM 674 CB GLN A 49 -2.935 7.326 0.514 1.00 0.00 C ATOM 675 CG GLN A 49 -1.907 7.146 -0.627 1.00 0.00 C ATOM 676 CD GLN A 49 -1.586 8.420 -1.410 1.00 0.00 C ATOM 677 OE1 GLN A 49 -0.433 8.666 -1.771 1.00 0.00 O ATOM 678 NE2 GLN A 49 -2.603 9.251 -1.708 1.00 0.00 N ATOM 0 H GLN A 49 -4.393 6.759 2.849 1.00 0.00 H new ATOM 0 HA GLN A 49 -3.090 5.154 0.797 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.900 7.594 0.084 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.624 8.159 1.144 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -0.982 6.753 -0.205 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.284 6.395 -1.321 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.550 9.029 -1.400 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.427 10.102 -2.242 1.00 0.00 H new ATOM 687 N CYS A 50 -1.009 5.062 2.097 1.00 0.00 N ATOM 688 CA CYS A 50 0.241 4.906 2.828 1.00 0.00 C ATOM 689 C CYS A 50 1.335 5.760 2.243 1.00 0.00 C ATOM 690 O CYS A 50 2.134 5.311 1.426 1.00 0.00 O ATOM 691 CB CYS A 50 0.710 3.430 2.810 1.00 0.00 C ATOM 692 SG CYS A 50 -0.305 2.453 3.937 1.00 0.00 S ATOM 0 H CYS A 50 -1.113 4.387 1.339 1.00 0.00 H new ATOM 0 HA CYS A 50 0.047 5.223 3.853 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.638 3.028 1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.758 3.368 3.103 1.00 0.00 H new ATOM 697 N TYR A 51 1.367 7.031 2.663 1.00 0.00 N ATOM 698 CA TYR A 51 2.329 8.051 2.284 1.00 0.00 C ATOM 699 C TYR A 51 3.810 7.697 2.410 1.00 0.00 C ATOM 700 O TYR A 51 4.648 8.087 1.597 1.00 0.00 O ATOM 701 CB TYR A 51 1.989 9.397 2.974 1.00 0.00 C ATOM 702 CG TYR A 51 1.113 10.214 2.049 1.00 0.00 C ATOM 703 CD1 TYR A 51 -0.270 9.970 1.972 1.00 0.00 C ATOM 704 CD2 TYR A 51 1.672 11.157 1.158 1.00 0.00 C ATOM 705 CE1 TYR A 51 -1.055 10.638 1.026 1.00 0.00 C ATOM 706 CE2 TYR A 51 0.876 11.840 0.232 1.00 0.00 C ATOM 707 CZ TYR A 51 -0.493 11.578 0.164 1.00 0.00 C ATOM 708 OH TYR A 51 -1.337 12.207 -0.770 1.00 0.00 O ATOM 0 H TYR A 51 0.673 7.388 3.319 1.00 0.00 H new ATOM 0 HA TYR A 51 2.209 8.141 1.204 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.475 9.217 3.919 1.00 0.00 H new ATOM 0 HB3 TYR A 51 2.903 9.943 3.207 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.729 9.263 2.647 1.00 0.00 H new ATOM 0 HD2 TYR A 51 2.733 11.354 1.192 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -2.111 10.422 0.963 1.00 0.00 H new ATOM 0 HE2 TYR A 51 1.320 12.569 -0.429 1.00 0.00 H new ATOM 0 HH TYR A 51 -0.816 12.840 -1.307 1.00 0.00 H new ATOM 718 N ASP A 52 4.178 6.972 3.478 1.00 0.00 N ATOM 719 CA ASP A 52 5.577 6.734 3.817 1.00 0.00 C ATOM 720 C ASP A 52 6.194 5.518 3.127 1.00 0.00 C ATOM 721 O ASP A 52 5.625 4.429 3.060 1.00 0.00 O ATOM 722 CB ASP A 52 5.814 6.607 5.351 1.00 0.00 C ATOM 723 CG ASP A 52 7.304 6.749 5.656 1.00 0.00 C ATOM 724 OD1 ASP A 52 8.008 7.642 5.218 1.00 0.00 O ATOM 725 OD2 ASP A 52 7.837 5.738 6.402 1.00 0.00 O ATOM 0 H ASP A 52 3.515 6.540 4.122 1.00 0.00 H new ATOM 0 HA ASP A 52 6.080 7.625 3.441 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.250 7.375 5.881 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.451 5.643 5.706 1.00 0.00 H new ATOM 731 N THR A 53 7.441 5.693 2.654 1.00 0.00 N ATOM 732 CA THR A 53 8.302 4.611 2.193 1.00 0.00 C ATOM 733 C THR A 53 9.078 3.979 3.325 1.00 0.00 C ATOM 734 O THR A 53 9.740 4.631 4.126 1.00 0.00 O ATOM 735 CB THR A 53 9.236 4.955 1.035 1.00 0.00 C ATOM 736 OG1 THR A 53 9.868 3.791 0.509 1.00 0.00 O ATOM 737 CG2 THR A 53 10.362 5.925 1.411 1.00 0.00 C ATOM 0 H THR A 53 7.878 6.612 2.584 1.00 0.00 H new ATOM 0 HA THR A 53 7.596 3.886 1.788 1.00 0.00 H new ATOM 0 HB THR A 53 8.582 5.428 0.302 1.00 0.00 H new ATOM 0 HG1 THR A 53 9.206 3.244 0.038 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.982 6.120 0.536 1.00 0.00 H new ATOM 0 HG22 THR A 53 9.932 6.861 1.767 1.00 0.00 H new ATOM 0 HG23 THR A 53 10.974 5.485 2.198 1.00 0.00 H new ATOM 745 N HIS A 54 8.955 2.653 3.451 1.00 0.00 N ATOM 746 CA HIS A 54 9.790 1.865 4.335 1.00 0.00 C ATOM 747 C HIS A 54 9.997 0.510 3.701 1.00 0.00 C ATOM 748 O HIS A 54 11.101 0.081 3.384 1.00 0.00 O ATOM 749 CB HIS A 54 9.213 1.744 5.773 1.00 0.00 C ATOM 750 CG HIS A 54 10.095 1.031 6.754 1.00 0.00 C ATOM 751 ND1 HIS A 54 9.648 0.781 8.017 1.00 0.00 N ATOM 752 CD2 HIS A 54 11.362 0.560 6.676 1.00 0.00 C ATOM 753 CE1 HIS A 54 10.605 0.171 8.688 1.00 0.00 C ATOM 754 NE2 HIS A 54 11.663 0.022 7.900 1.00 0.00 N ATOM 0 H HIS A 54 8.267 2.103 2.936 1.00 0.00 H new ATOM 0 HA HIS A 54 10.746 2.374 4.458 1.00 0.00 H new ATOM 0 HB2 HIS A 54 9.010 2.746 6.152 1.00 0.00 H new ATOM 0 HB3 HIS A 54 8.257 1.223 5.722 1.00 0.00 H new ATOM 0 HD2 HIS A 54 12.011 0.601 5.814 1.00 0.00 H new ATOM 0 HE1 HIS A 54 10.539 -0.156 9.715 1.00 0.00 H new ATOM 0 HE2 HIS A 54 12.546 -0.417 8.160 1.00 0.00 H new ATOM 763 N LYS A 55 8.867 -0.190 3.539 1.00 0.00 N ATOM 764 CA LYS A 55 8.710 -1.538 3.094 1.00 0.00 C ATOM 765 C LYS A 55 8.794 -1.783 1.590 1.00 0.00 C ATOM 766 O LYS A 55 9.237 -0.937 0.817 1.00 0.00 O ATOM 767 CB LYS A 55 7.341 -1.986 3.667 1.00 0.00 C ATOM 768 CG LYS A 55 6.065 -1.365 3.046 1.00 0.00 C ATOM 769 CD LYS A 55 5.754 0.073 3.497 1.00 0.00 C ATOM 770 CE LYS A 55 4.300 0.498 3.259 1.00 0.00 C ATOM 771 NZ LYS A 55 4.058 1.840 3.840 1.00 0.00 N ATOM 0 H LYS A 55 7.963 0.237 3.743 1.00 0.00 H new ATOM 0 HA LYS A 55 9.558 -2.122 3.453 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.272 -3.069 3.564 1.00 0.00 H new ATOM 0 HB3 LYS A 55 7.336 -1.767 4.735 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.166 -1.375 1.961 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.214 -1.999 3.293 1.00 0.00 H new ATOM 0 HD2 LYS A 55 5.981 0.167 4.559 1.00 0.00 H new ATOM 0 HD3 LYS A 55 6.414 0.760 2.968 1.00 0.00 H new ATOM 0 HE2 LYS A 55 4.088 0.513 2.190 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.623 -0.228 3.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.044 1.952 4.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.602 1.940 4.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.357 2.571 3.163 1.00 0.00 H new ATOM 785 N PHE A 56 8.381 -2.988 1.156 1.00 0.00 N ATOM 786 CA PHE A 56 8.448 -3.492 -0.200 1.00 0.00 C ATOM 787 C PHE A 56 7.048 -3.811 -0.722 1.00 0.00 C ATOM 788 O PHE A 56 6.040 -3.534 -0.070 1.00 0.00 O ATOM 789 CB PHE A 56 9.436 -4.695 -0.292 1.00 0.00 C ATOM 790 CG PHE A 56 9.102 -5.807 0.675 1.00 0.00 C ATOM 791 CD1 PHE A 56 9.439 -5.708 2.039 1.00 0.00 C ATOM 792 CD2 PHE A 56 8.441 -6.965 0.228 1.00 0.00 C ATOM 793 CE1 PHE A 56 9.093 -6.721 2.937 1.00 0.00 C ATOM 794 CE2 PHE A 56 8.109 -7.988 1.124 1.00 0.00 C ATOM 795 CZ PHE A 56 8.426 -7.860 2.478 1.00 0.00 C ATOM 0 H PHE A 56 7.968 -3.667 1.795 1.00 0.00 H new ATOM 0 HA PHE A 56 8.850 -2.719 -0.855 1.00 0.00 H new ATOM 0 HB2 PHE A 56 9.426 -5.089 -1.308 1.00 0.00 H new ATOM 0 HB3 PHE A 56 10.449 -4.342 -0.096 1.00 0.00 H new ATOM 0 HD1 PHE A 56 9.971 -4.838 2.395 1.00 0.00 H new ATOM 0 HD2 PHE A 56 8.187 -7.066 -0.817 1.00 0.00 H new ATOM 0 HE1 PHE A 56 9.341 -6.624 3.984 1.00 0.00 H new ATOM 0 HE2 PHE A 56 7.608 -8.876 0.768 1.00 0.00 H new ATOM 0 HZ PHE A 56 8.155 -8.642 3.171 1.00 0.00 H new ATOM 805 N CYS A 57 6.922 -4.392 -1.935 1.00 0.00 N ATOM 806 CA CYS A 57 5.622 -4.758 -2.459 1.00 0.00 C ATOM 807 C CYS A 57 5.140 -6.066 -1.878 1.00 0.00 C ATOM 808 O CYS A 57 5.737 -7.125 -2.042 1.00 0.00 O ATOM 809 CB CYS A 57 5.609 -4.862 -4.002 1.00 0.00 C ATOM 810 SG CYS A 57 5.885 -3.267 -4.819 1.00 0.00 S ATOM 0 H CYS A 57 7.705 -4.609 -2.551 1.00 0.00 H new ATOM 0 HA CYS A 57 4.949 -3.954 -2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.378 -5.565 -4.320 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.651 -5.269 -4.326 1.00 0.00 H new ATOM 815 N TYR A 58 4.008 -6.009 -1.177 1.00 0.00 N ATOM 816 CA TYR A 58 3.386 -7.176 -0.587 1.00 0.00 C ATOM 817 C TYR A 58 2.454 -7.862 -1.560 1.00 0.00 C ATOM 818 O TYR A 58 2.115 -7.348 -2.624 1.00 0.00 O ATOM 819 CB TYR A 58 2.594 -6.799 0.685 1.00 0.00 C ATOM 820 CG TYR A 58 3.552 -6.585 1.819 1.00 0.00 C ATOM 821 CD1 TYR A 58 3.993 -7.669 2.606 1.00 0.00 C ATOM 822 CD2 TYR A 58 4.067 -5.309 2.089 1.00 0.00 C ATOM 823 CE1 TYR A 58 4.927 -7.477 3.635 1.00 0.00 C ATOM 824 CE2 TYR A 58 5.012 -5.127 3.099 1.00 0.00 C ATOM 825 CZ TYR A 58 5.445 -6.201 3.875 1.00 0.00 C ATOM 826 OH TYR A 58 6.397 -5.947 4.878 1.00 0.00 O ATOM 0 H TYR A 58 3.499 -5.142 -1.006 1.00 0.00 H new ATOM 0 HA TYR A 58 4.191 -7.862 -0.325 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.011 -5.894 0.510 1.00 0.00 H new ATOM 0 HB3 TYR A 58 1.887 -7.590 0.935 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.607 -8.659 2.414 1.00 0.00 H new ATOM 0 HD2 TYR A 58 3.730 -4.461 1.511 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.245 -8.313 4.240 1.00 0.00 H new ATOM 0 HE2 TYR A 58 5.413 -4.141 3.282 1.00 0.00 H new ATOM 0 HH TYR A 58 7.296 -6.114 4.526 1.00 0.00 H new ATOM 836 N LYS A 59 2.032 -9.074 -1.179 1.00 0.00 N ATOM 837 CA LYS A 59 0.980 -9.857 -1.785 1.00 0.00 C ATOM 838 C LYS A 59 -0.316 -9.089 -2.018 1.00 0.00 C ATOM 839 O LYS A 59 -0.705 -8.200 -1.253 1.00 0.00 O ATOM 840 CB LYS A 59 0.701 -11.101 -0.923 1.00 0.00 C ATOM 841 CG LYS A 59 1.900 -12.061 -0.810 1.00 0.00 C ATOM 842 CD LYS A 59 1.939 -12.832 0.518 1.00 0.00 C ATOM 843 CE LYS A 59 3.264 -13.582 0.703 1.00 0.00 C ATOM 844 NZ LYS A 59 3.371 -14.147 2.065 1.00 0.00 N ATOM 0 H LYS A 59 2.454 -9.554 -0.384 1.00 0.00 H new ATOM 0 HA LYS A 59 1.342 -10.141 -2.773 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.409 -10.780 0.077 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -0.146 -11.641 -1.345 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.865 -12.773 -1.634 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.823 -11.492 -0.919 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.796 -12.137 1.346 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.112 -13.541 0.551 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.338 -14.383 -0.033 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.098 -12.904 0.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.277 -14.649 2.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.324 -13.379 2.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.588 -14.812 2.228 1.00 0.00 H new ATOM 858 N ALA A 60 -1.025 -9.429 -3.099 1.00 0.00 N ATOM 859 CA ALA A 60 -2.276 -8.809 -3.447 1.00 0.00 C ATOM 860 C ALA A 60 -3.418 -9.217 -2.537 1.00 0.00 C ATOM 861 O ALA A 60 -3.577 -10.375 -2.160 1.00 0.00 O ATOM 862 CB ALA A 60 -2.609 -9.126 -4.907 1.00 0.00 C ATOM 0 H ALA A 60 -0.730 -10.152 -3.755 1.00 0.00 H new ATOM 0 HA ALA A 60 -2.156 -7.734 -3.315 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.556 -8.658 -5.174 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.819 -8.741 -5.552 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.689 -10.205 -5.036 1.00 0.00 H new ATOM 868 N CYS A 61 -4.235 -8.232 -2.154 1.00 0.00 N ATOM 869 CA CYS A 61 -5.189 -8.314 -1.072 1.00 0.00 C ATOM 870 C CYS A 61 -6.573 -8.690 -1.553 1.00 0.00 C ATOM 871 O CYS A 61 -7.325 -7.887 -2.098 1.00 0.00 O ATOM 872 CB CYS A 61 -5.261 -6.981 -0.283 1.00 0.00 C ATOM 873 SG CYS A 61 -5.410 -7.246 1.512 1.00 0.00 S ATOM 0 H CYS A 61 -4.241 -7.323 -2.616 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.833 -9.104 -0.411 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -4.367 -6.392 -0.488 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -6.114 -6.400 -0.634 1.00 0.00 H new ATOM 878 N HIS A 62 -6.953 -9.957 -1.383 1.00 0.00 N ATOM 879 CA HIS A 62 -8.265 -10.434 -1.764 1.00 0.00 C ATOM 880 C HIS A 62 -8.957 -11.084 -0.591 1.00 0.00 C ATOM 881 O HIS A 62 -8.375 -11.875 0.144 1.00 0.00 O ATOM 882 CB HIS A 62 -8.140 -11.380 -2.960 1.00 0.00 C ATOM 883 CG HIS A 62 -7.730 -10.563 -4.149 1.00 0.00 C ATOM 884 ND1 HIS A 62 -8.665 -9.853 -4.847 1.00 0.00 N ATOM 885 CD2 HIS A 62 -6.513 -10.099 -4.524 1.00 0.00 C ATOM 886 CE1 HIS A 62 -8.040 -8.990 -5.628 1.00 0.00 C ATOM 887 NE2 HIS A 62 -6.730 -9.114 -5.450 1.00 0.00 N ATOM 0 H HIS A 62 -6.353 -10.675 -0.976 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.886 -9.591 -2.067 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.403 -12.157 -2.757 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.088 -11.883 -3.150 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -5.555 -10.441 -4.162 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -8.518 -8.295 -6.303 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -6.009 -8.569 -5.922 1.00 0.00 H new