USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 334 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 18 HIS :FLIP no HD1:sc= -1.15 F(o=-3.2,f=-2.1) USER MOD Set 1.2: A 38 TYR OH : rot 0:sc= -0.993 USER MOD Set 2.1: A 20 THR OG1 : rot 180:sc= -0.476 USER MOD Set 2.2: A 35 HIS : no HD1:sc= -0.38 X(o=-0.86,f=-1.3) USER MOD Single : A 1 VAL N :NH3+ -157:sc= -0.0577 (180deg=-0.856) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HE2:sc= 0.319 K(o=0.32,f=-1.1) USER MOD Single : A 6 ASN : amide:sc= -0.0576 X(o=-0.058,f=-0.082) USER MOD Single : A 11 SER OG : rot 180:sc= 0.456 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.103 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -2.587 23.715 0.607 1.00 0.00 N ATOM 2 CA VAL A 1 -3.209 24.349 -0.543 1.00 0.00 C ATOM 3 C VAL A 1 -3.370 23.319 -1.663 1.00 0.00 C ATOM 4 O VAL A 1 -4.442 23.201 -2.253 1.00 0.00 O ATOM 5 CB VAL A 1 -2.395 25.573 -0.968 1.00 0.00 C ATOM 6 CG1 VAL A 1 -2.982 26.209 -2.231 1.00 0.00 C ATOM 7 CG2 VAL A 1 -2.305 26.593 0.168 1.00 0.00 C ATOM 0 H1 VAL A 1 -2.819 24.252 1.467 1.00 0.00 H new ATOM 0 H2 VAL A 1 -2.941 22.742 0.700 1.00 0.00 H new ATOM 0 H3 VAL A 1 -1.555 23.697 0.478 1.00 0.00 H new ATOM 0 HA VAL A 1 -4.206 24.710 -0.289 1.00 0.00 H new ATOM 0 HB VAL A 1 -1.383 25.239 -1.199 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -2.385 27.077 -2.512 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -2.971 25.482 -3.043 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -4.008 26.521 -2.038 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -1.721 27.453 -0.161 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -3.308 26.919 0.444 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -1.822 26.135 1.031 1.00 0.00 H new ATOM 17 N VAL A 2 -2.287 22.600 -1.921 1.00 0.00 N ATOM 18 CA VAL A 2 -2.293 21.587 -2.963 1.00 0.00 C ATOM 19 C VAL A 2 -2.642 20.230 -2.347 1.00 0.00 C ATOM 20 O VAL A 2 -2.220 19.924 -1.233 1.00 0.00 O ATOM 21 CB VAL A 2 -0.949 21.583 -3.696 1.00 0.00 C ATOM 22 CG1 VAL A 2 -0.948 20.555 -4.830 1.00 0.00 C ATOM 23 CG2 VAL A 2 -0.607 22.979 -4.220 1.00 0.00 C ATOM 0 H VAL A 2 -1.400 22.699 -1.427 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.055 21.811 -3.709 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.177 21.295 -2.982 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.018 20.572 -5.335 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.126 19.561 -4.420 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.735 20.799 -5.543 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.352 22.949 -4.737 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.382 23.308 -4.913 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.547 23.677 -3.385 1.00 0.00 H new ATOM 33 N SER A 3 -3.409 19.454 -3.100 1.00 0.00 N ATOM 34 CA SER A 3 -3.821 18.140 -2.641 1.00 0.00 C ATOM 35 C SER A 3 -2.592 17.268 -2.376 1.00 0.00 C ATOM 36 O SER A 3 -1.650 17.260 -3.166 1.00 0.00 O ATOM 37 CB SER A 3 -4.741 17.464 -3.660 1.00 0.00 C ATOM 38 OG SER A 3 -5.865 18.276 -3.986 1.00 0.00 O ATOM 0 H SER A 3 -3.755 19.711 -4.024 1.00 0.00 H new ATOM 0 HA SER A 3 -4.379 18.262 -1.712 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.178 17.244 -4.567 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.086 16.511 -3.260 1.00 0.00 H new ATOM 0 HG SER A 3 -6.426 17.810 -4.640 1.00 0.00 H new ATOM 44 N HIS A 4 -2.641 16.556 -1.259 1.00 0.00 N ATOM 45 CA HIS A 4 -1.541 15.686 -0.877 1.00 0.00 C ATOM 46 C HIS A 4 -2.082 14.489 -0.094 1.00 0.00 C ATOM 47 O HIS A 4 -3.167 14.558 0.482 1.00 0.00 O ATOM 48 CB HIS A 4 -0.475 16.467 -0.106 1.00 0.00 C ATOM 49 CG HIS A 4 -0.971 17.077 1.182 1.00 0.00 C ATOM 50 ND1 HIS A 4 -1.411 18.387 1.270 1.00 0.00 N ATOM 51 CD2 HIS A 4 -1.096 16.546 2.431 1.00 0.00 C ATOM 52 CE1 HIS A 4 -1.779 18.623 2.520 1.00 0.00 C ATOM 53 NE2 HIS A 4 -1.582 17.480 3.240 1.00 0.00 N ATOM 0 H HIS A 4 -3.425 16.564 -0.607 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.050 15.299 -1.770 1.00 0.00 H new ATOM 0 HB2 HIS A 4 0.358 15.801 0.117 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -0.087 17.260 -0.745 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -1.446 19.057 0.502 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -0.842 15.535 2.715 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.167 19.556 2.903 1.00 0.00 H new ATOM 61 N PHE A 5 -1.301 13.418 -0.097 1.00 0.00 N ATOM 62 CA PHE A 5 -1.693 12.204 0.596 1.00 0.00 C ATOM 63 C PHE A 5 -3.138 11.825 0.264 1.00 0.00 C ATOM 64 O PHE A 5 -4.022 11.932 1.113 1.00 0.00 O ATOM 65 CB PHE A 5 -1.585 12.489 2.096 1.00 0.00 C ATOM 66 CG PHE A 5 -2.077 11.345 2.984 1.00 0.00 C ATOM 67 CD1 PHE A 5 -1.478 10.126 2.917 1.00 0.00 C ATOM 68 CD2 PHE A 5 -3.115 11.547 3.840 1.00 0.00 C ATOM 69 CE1 PHE A 5 -1.935 9.064 3.742 1.00 0.00 C ATOM 70 CE2 PHE A 5 -3.571 10.485 4.665 1.00 0.00 C ATOM 71 CZ PHE A 5 -2.972 9.266 4.598 1.00 0.00 C ATOM 0 H PHE A 5 -0.398 13.367 -0.569 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.050 11.378 0.292 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.545 12.703 2.341 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.158 13.387 2.327 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.655 9.965 2.237 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.592 12.515 3.892 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.459 8.096 3.689 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.394 10.645 5.346 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.320 8.458 5.225 1.00 0.00 H new ATOM 81 N ASN A 6 -3.334 11.392 -0.972 1.00 0.00 N ATOM 82 CA ASN A 6 -4.662 11.028 -1.437 1.00 0.00 C ATOM 83 C ASN A 6 -4.862 9.521 -1.263 1.00 0.00 C ATOM 84 O ASN A 6 -4.194 8.892 -0.444 1.00 0.00 O ATOM 85 CB ASN A 6 -4.837 11.361 -2.919 1.00 0.00 C ATOM 86 CG ASN A 6 -4.159 12.687 -3.267 1.00 0.00 C ATOM 87 OD1 ASN A 6 -4.713 13.761 -3.097 1.00 0.00 O ATOM 88 ND2 ASN A 6 -2.932 12.553 -3.762 1.00 0.00 N ATOM 0 H ASN A 6 -2.595 11.285 -1.667 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.390 11.591 -0.853 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -4.414 10.562 -3.527 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.899 11.417 -3.160 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.395 13.379 -4.025 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.528 11.624 -3.878 1.00 0.00 H new ATOM 95 N ASP A 7 -5.785 8.985 -2.048 1.00 0.00 N ATOM 96 CA ASP A 7 -6.099 7.568 -1.976 1.00 0.00 C ATOM 97 C ASP A 7 -5.126 6.789 -2.863 1.00 0.00 C ATOM 98 O ASP A 7 -5.336 5.606 -3.130 1.00 0.00 O ATOM 99 CB ASP A 7 -7.519 7.292 -2.474 1.00 0.00 C ATOM 100 CG ASP A 7 -8.232 6.128 -1.783 1.00 0.00 C ATOM 101 OD1 ASP A 7 -8.474 6.304 -0.528 1.00 0.00 O ATOM 102 OD2 ASP A 7 -8.541 5.104 -2.412 1.00 0.00 O ATOM 0 H ASP A 7 -6.326 9.507 -2.738 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.016 7.257 -0.935 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -8.116 8.194 -2.341 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -7.480 7.090 -3.544 1.00 0.00 H new ATOM 107 N CYS A 8 -4.084 7.482 -3.295 1.00 0.00 N ATOM 108 CA CYS A 8 -3.045 6.853 -4.093 1.00 0.00 C ATOM 109 C CYS A 8 -3.650 6.453 -5.440 1.00 0.00 C ATOM 110 O CYS A 8 -4.395 5.478 -5.525 1.00 0.00 O ATOM 111 CB CYS A 8 -2.423 5.657 -3.370 1.00 0.00 C ATOM 112 SG CYS A 8 -1.887 4.293 -4.465 1.00 0.00 S ATOM 0 H CYS A 8 -3.936 8.474 -3.108 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.231 7.559 -4.256 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.563 6.004 -2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.146 5.267 -2.654 1.00 0.00 H new ATOM 117 N PRO A 9 -3.343 7.196 -6.513 1.00 0.00 N ATOM 118 CA PRO A 9 -3.798 6.813 -7.851 1.00 0.00 C ATOM 119 C PRO A 9 -3.114 5.551 -8.354 1.00 0.00 C ATOM 120 O PRO A 9 -2.340 4.930 -7.628 1.00 0.00 O ATOM 121 CB PRO A 9 -3.451 8.028 -8.714 1.00 0.00 C ATOM 122 CG PRO A 9 -2.282 8.647 -8.004 1.00 0.00 C ATOM 123 CD PRO A 9 -2.551 8.440 -6.541 1.00 0.00 C ATOM 0 HA PRO A 9 -4.860 6.570 -7.872 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.192 7.735 -9.732 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.289 8.721 -8.785 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.346 8.175 -8.302 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.194 9.707 -8.241 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.626 8.341 -5.972 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.101 9.277 -6.111 1.00 0.00 H new ATOM 131 N ASP A 10 -3.421 5.205 -9.595 1.00 0.00 N ATOM 132 CA ASP A 10 -2.811 4.044 -10.221 1.00 0.00 C ATOM 133 C ASP A 10 -1.300 4.079 -9.986 1.00 0.00 C ATOM 134 O ASP A 10 -0.754 3.217 -9.298 1.00 0.00 O ATOM 135 CB ASP A 10 -3.055 4.040 -11.731 1.00 0.00 C ATOM 136 CG ASP A 10 -4.467 3.633 -12.157 1.00 0.00 C ATOM 137 OD1 ASP A 10 -5.388 4.495 -11.887 1.00 0.00 O ATOM 138 OD2 ASP A 10 -4.677 2.547 -12.718 1.00 0.00 O ATOM 0 H ASP A 10 -4.084 5.708 -10.184 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.256 3.151 -9.782 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.848 5.037 -12.120 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.341 3.361 -12.197 1.00 0.00 H new ATOM 143 N SER A 11 -0.665 5.084 -10.572 1.00 0.00 N ATOM 144 CA SER A 11 0.773 5.245 -10.430 1.00 0.00 C ATOM 145 C SER A 11 1.442 3.876 -10.289 1.00 0.00 C ATOM 146 O SER A 11 1.676 3.190 -11.282 1.00 0.00 O ATOM 147 CB SER A 11 1.111 6.128 -9.228 1.00 0.00 C ATOM 148 OG SER A 11 0.445 5.697 -8.044 1.00 0.00 O ATOM 0 H SER A 11 -1.119 5.794 -11.146 1.00 0.00 H new ATOM 0 HA SER A 11 1.153 5.736 -11.326 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.188 6.117 -9.062 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.832 7.159 -9.446 1.00 0.00 H new ATOM 0 HG SER A 11 0.688 6.286 -7.299 1.00 0.00 H new ATOM 154 N HIS A 12 1.730 3.520 -9.046 1.00 0.00 N ATOM 155 CA HIS A 12 2.394 2.259 -8.764 1.00 0.00 C ATOM 156 C HIS A 12 1.354 1.142 -8.663 1.00 0.00 C ATOM 157 O HIS A 12 0.790 0.908 -7.595 1.00 0.00 O ATOM 158 CB HIS A 12 3.266 2.371 -7.512 1.00 0.00 C ATOM 159 CG HIS A 12 4.202 3.556 -7.518 1.00 0.00 C ATOM 160 ND1 HIS A 12 3.854 4.790 -6.998 1.00 0.00 N ATOM 161 CD2 HIS A 12 5.476 3.682 -7.988 1.00 0.00 C ATOM 162 CE1 HIS A 12 4.879 5.615 -7.153 1.00 0.00 C ATOM 163 NE2 HIS A 12 5.883 4.926 -7.768 1.00 0.00 N ATOM 0 H HIS A 12 1.516 4.083 -8.223 1.00 0.00 H new ATOM 0 HA HIS A 12 3.067 2.009 -9.584 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.620 2.436 -6.637 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.853 1.458 -7.408 1.00 0.00 H new ATOM 0 HD2 HIS A 12 6.055 2.902 -8.459 1.00 0.00 H new ATOM 0 HE1 HIS A 12 4.914 6.650 -6.847 1.00 0.00 H new ATOM 0 HE2 HIS A 12 6.797 5.305 -8.018 1.00 0.00 H new ATOM 171 N THR A 13 1.130 0.482 -9.790 1.00 0.00 N ATOM 172 CA THR A 13 0.184 -0.620 -9.837 1.00 0.00 C ATOM 173 C THR A 13 0.882 -1.936 -9.487 1.00 0.00 C ATOM 174 O THR A 13 2.097 -1.967 -9.299 1.00 0.00 O ATOM 175 CB THR A 13 -0.467 -0.626 -11.221 1.00 0.00 C ATOM 176 OG1 THR A 13 0.579 -0.218 -12.099 1.00 0.00 O ATOM 177 CG2 THR A 13 -1.528 0.465 -11.374 1.00 0.00 C ATOM 0 H THR A 13 1.588 0.689 -10.678 1.00 0.00 H new ATOM 0 HA THR A 13 -0.603 -0.498 -9.093 1.00 0.00 H new ATOM 0 HB THR A 13 -0.919 -1.601 -11.404 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.244 -0.196 -13.020 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.958 0.416 -12.374 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.314 0.315 -10.633 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.069 1.442 -11.224 1.00 0.00 H new ATOM 185 N GLN A 14 0.083 -2.990 -9.411 1.00 0.00 N ATOM 186 CA GLN A 14 0.601 -4.297 -9.044 1.00 0.00 C ATOM 187 C GLN A 14 1.387 -4.206 -7.735 1.00 0.00 C ATOM 188 O GLN A 14 2.276 -5.019 -7.483 1.00 0.00 O ATOM 189 CB GLN A 14 1.466 -4.880 -10.164 1.00 0.00 C ATOM 190 CG GLN A 14 0.682 -4.962 -11.475 1.00 0.00 C ATOM 191 CD GLN A 14 1.519 -5.618 -12.574 1.00 0.00 C ATOM 192 OE1 GLN A 14 1.395 -6.796 -12.867 1.00 0.00 O ATOM 193 NE2 GLN A 14 2.378 -4.792 -13.166 1.00 0.00 N ATOM 0 H GLN A 14 -0.920 -2.966 -9.597 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.242 -4.971 -8.894 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.352 -4.261 -10.304 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.813 -5.874 -9.881 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.233 -5.533 -11.320 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.384 -3.961 -11.788 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.432 -3.816 -12.873 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.983 -5.134 -13.913 1.00 0.00 H new ATOM 202 N PHE A 15 1.033 -3.211 -6.935 1.00 0.00 N ATOM 203 CA PHE A 15 1.697 -3.001 -5.660 1.00 0.00 C ATOM 204 C PHE A 15 0.834 -3.505 -4.503 1.00 0.00 C ATOM 205 O PHE A 15 1.309 -3.622 -3.374 1.00 0.00 O ATOM 206 CB PHE A 15 1.905 -1.493 -5.507 1.00 0.00 C ATOM 207 CG PHE A 15 3.059 -1.115 -4.576 1.00 0.00 C ATOM 208 CD1 PHE A 15 2.839 -0.987 -3.240 1.00 0.00 C ATOM 209 CD2 PHE A 15 4.303 -0.907 -5.084 1.00 0.00 C ATOM 210 CE1 PHE A 15 3.909 -0.636 -2.375 1.00 0.00 C ATOM 211 CE2 PHE A 15 5.373 -0.556 -4.219 1.00 0.00 C ATOM 212 CZ PHE A 15 5.154 -0.428 -2.883 1.00 0.00 C ATOM 0 H PHE A 15 0.294 -2.541 -7.146 1.00 0.00 H new ATOM 0 HA PHE A 15 2.641 -3.546 -5.638 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.089 -1.060 -6.490 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.985 -1.046 -5.129 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.851 -1.152 -2.837 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.477 -1.009 -6.145 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.735 -0.534 -1.314 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.361 -0.391 -4.622 1.00 0.00 H new ATOM 0 HZ PHE A 15 5.968 -0.161 -2.225 1.00 0.00 H new ATOM 222 N CYS A 16 -0.420 -3.791 -4.822 1.00 0.00 N ATOM 223 CA CYS A 16 -1.341 -4.325 -3.833 1.00 0.00 C ATOM 224 C CYS A 16 -2.330 -5.249 -4.547 1.00 0.00 C ATOM 225 O CYS A 16 -3.055 -4.815 -5.441 1.00 0.00 O ATOM 226 CB CYS A 16 -2.054 -3.211 -3.064 1.00 0.00 C ATOM 227 SG CYS A 16 -1.063 -1.693 -2.819 1.00 0.00 S ATOM 0 H CYS A 16 -0.820 -3.663 -5.752 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.787 -4.894 -3.087 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.969 -2.949 -3.596 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.352 -3.595 -2.088 1.00 0.00 H new ATOM 232 N PHE A 17 -2.326 -6.505 -4.126 1.00 0.00 N ATOM 233 CA PHE A 17 -3.191 -7.501 -4.735 1.00 0.00 C ATOM 234 C PHE A 17 -4.586 -7.473 -4.107 1.00 0.00 C ATOM 235 O PHE A 17 -5.569 -7.836 -4.752 1.00 0.00 O ATOM 236 CB PHE A 17 -2.555 -8.867 -4.473 1.00 0.00 C ATOM 237 CG PHE A 17 -3.205 -10.016 -5.248 1.00 0.00 C ATOM 238 CD1 PHE A 17 -2.856 -10.246 -6.542 1.00 0.00 C ATOM 239 CD2 PHE A 17 -4.131 -10.806 -4.642 1.00 0.00 C ATOM 240 CE1 PHE A 17 -3.458 -11.312 -7.261 1.00 0.00 C ATOM 241 CE2 PHE A 17 -4.734 -11.871 -5.362 1.00 0.00 C ATOM 242 CZ PHE A 17 -4.386 -12.102 -6.656 1.00 0.00 C ATOM 0 H PHE A 17 -1.737 -6.856 -3.370 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.297 -7.299 -5.801 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.497 -8.820 -4.733 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.612 -9.084 -3.406 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.121 -9.618 -7.023 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.408 -10.624 -3.614 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -3.179 -11.496 -8.288 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.470 -12.498 -4.881 1.00 0.00 H new ATOM 0 HZ PHE A 17 -4.846 -12.912 -7.203 1.00 0.00 H new ATOM 252 N HIS A 18 -4.629 -7.039 -2.856 1.00 0.00 N ATOM 253 CA HIS A 18 -5.883 -6.986 -2.124 1.00 0.00 C ATOM 254 C HIS A 18 -5.725 -6.082 -0.900 1.00 0.00 C ATOM 255 O HIS A 18 -5.298 -6.536 0.160 1.00 0.00 O ATOM 256 CB HIS A 18 -6.362 -8.393 -1.764 1.00 0.00 C ATOM 257 CG HIS A 18 -7.746 -8.435 -1.159 1.00 0.00 C ATOM 258 ND1 HIS A 18 -8.315 -7.668 -0.186 1.00 0.00 N flip ATOM 259 CD2 HIS A 18 -8.708 -9.348 -1.551 1.00 0.00 C flip ATOM 260 CE1 HIS A 18 -9.560 -8.089 0.005 1.00 0.00 C flip ATOM 261 NE2 HIS A 18 -9.805 -9.130 -0.841 1.00 0.00 N flip ATOM 0 H HIS A 18 -3.815 -6.721 -2.330 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.658 -6.552 -2.755 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.350 -9.011 -2.662 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -5.656 -8.838 -1.062 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -8.586 -10.109 -2.307 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -10.262 -7.675 0.713 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -10.680 -9.650 -0.914 1.00 0.00 H new ATOM 269 N GLY A 19 -6.077 -4.818 -1.087 1.00 0.00 N ATOM 270 CA GLY A 19 -6.063 -3.866 0.010 1.00 0.00 C ATOM 271 C GLY A 19 -6.104 -2.429 -0.511 1.00 0.00 C ATOM 272 O GLY A 19 -6.197 -2.204 -1.717 1.00 0.00 O ATOM 0 H GLY A 19 -6.374 -4.431 -1.983 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.918 -4.045 0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.166 -4.013 0.612 1.00 0.00 H new ATOM 276 N THR A 20 -6.035 -1.492 0.425 1.00 0.00 N ATOM 277 CA THR A 20 -6.045 -0.082 0.074 1.00 0.00 C ATOM 278 C THR A 20 -4.643 0.375 -0.337 1.00 0.00 C ATOM 279 O THR A 20 -3.688 -0.396 -0.261 1.00 0.00 O ATOM 280 CB THR A 20 -6.614 0.696 1.262 1.00 0.00 C ATOM 281 OG1 THR A 20 -6.500 -0.208 2.356 1.00 0.00 O ATOM 282 CG2 THR A 20 -8.119 0.940 1.135 1.00 0.00 C ATOM 0 H THR A 20 -5.972 -1.682 1.425 1.00 0.00 H new ATOM 0 HA THR A 20 -6.681 0.106 -0.791 1.00 0.00 H new ATOM 0 HB THR A 20 -6.098 1.652 1.351 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.845 0.217 3.169 1.00 0.00 H new ATOM 0 HG21 THR A 20 -8.472 1.496 2.004 1.00 0.00 H new ATOM 0 HG22 THR A 20 -8.319 1.515 0.231 1.00 0.00 H new ATOM 0 HG23 THR A 20 -8.639 -0.016 1.080 1.00 0.00 H new ATOM 290 N CYS A 21 -4.566 1.627 -0.764 1.00 0.00 N ATOM 291 CA CYS A 21 -3.297 2.199 -1.178 1.00 0.00 C ATOM 292 C CYS A 21 -3.230 3.641 -0.669 1.00 0.00 C ATOM 293 O CYS A 21 -4.241 4.340 -0.641 1.00 0.00 O ATOM 294 CB CYS A 21 -3.109 2.121 -2.695 1.00 0.00 C ATOM 295 SG CYS A 21 -1.486 2.715 -3.299 1.00 0.00 S ATOM 0 H CYS A 21 -5.362 2.261 -0.832 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.478 1.624 -0.746 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.242 1.086 -3.011 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.895 2.704 -3.175 1.00 0.00 H new ATOM 300 N ARG A 22 -2.030 4.041 -0.278 1.00 0.00 N ATOM 301 CA ARG A 22 -1.800 5.411 0.147 1.00 0.00 C ATOM 302 C ARG A 22 -0.403 5.871 -0.277 1.00 0.00 C ATOM 303 O ARG A 22 0.512 5.058 -0.397 1.00 0.00 O ATOM 304 CB ARG A 22 -1.934 5.547 1.665 1.00 0.00 C ATOM 305 CG ARG A 22 -3.339 5.155 2.128 1.00 0.00 C ATOM 306 CD ARG A 22 -3.502 5.375 3.633 1.00 0.00 C ATOM 307 NE ARG A 22 -4.882 5.041 4.047 1.00 0.00 N ATOM 308 CZ ARG A 22 -5.931 5.885 3.936 1.00 0.00 C ATOM 309 NH1 ARG A 22 -5.732 7.092 3.439 1.00 0.00 N ATOM 310 NH2 ARG A 22 -7.164 5.501 4.329 1.00 0.00 N ATOM 0 H ARG A 22 -1.206 3.440 -0.246 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.554 6.037 -0.331 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.195 4.914 2.157 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.723 6.574 1.962 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.081 5.744 1.588 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.526 4.108 1.888 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.790 4.756 4.179 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.279 6.412 3.883 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.052 4.116 4.441 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.797 7.375 3.146 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.513 7.741 3.348 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.309 4.567 4.713 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.951 6.145 4.242 1.00 0.00 H new ATOM 320 N PHE A 23 -0.284 7.173 -0.493 1.00 0.00 N ATOM 321 CA PHE A 23 0.983 7.750 -0.908 1.00 0.00 C ATOM 322 C PHE A 23 1.133 9.180 -0.384 1.00 0.00 C ATOM 323 O PHE A 23 0.485 10.099 -0.882 1.00 0.00 O ATOM 324 CB PHE A 23 0.982 7.778 -2.437 1.00 0.00 C ATOM 325 CG PHE A 23 2.356 8.044 -3.057 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.775 9.323 -3.256 1.00 0.00 C ATOM 327 CD2 PHE A 23 3.157 7.003 -3.408 1.00 0.00 C ATOM 328 CE1 PHE A 23 4.049 9.570 -3.830 1.00 0.00 C ATOM 329 CE2 PHE A 23 4.432 7.252 -3.982 1.00 0.00 C ATOM 330 CZ PHE A 23 4.852 8.530 -4.181 1.00 0.00 C ATOM 0 H PHE A 23 -1.045 7.845 -0.388 1.00 0.00 H new ATOM 0 HA PHE A 23 1.808 7.158 -0.512 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.607 6.824 -2.807 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.287 8.547 -2.775 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.138 10.150 -2.977 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.824 5.988 -3.250 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.381 10.585 -3.988 1.00 0.00 H new ATOM 0 HE2 PHE A 23 5.069 6.425 -4.261 1.00 0.00 H new ATOM 0 HZ PHE A 23 5.822 8.719 -4.617 1.00 0.00 H new ATOM 340 N LEU A 24 1.992 9.323 0.614 1.00 0.00 N ATOM 341 CA LEU A 24 2.235 10.625 1.212 1.00 0.00 C ATOM 342 C LEU A 24 3.050 11.482 0.241 1.00 0.00 C ATOM 343 O LEU A 24 4.277 11.388 0.204 1.00 0.00 O ATOM 344 CB LEU A 24 2.882 10.471 2.589 1.00 0.00 C ATOM 345 CG LEU A 24 2.822 11.699 3.500 1.00 0.00 C ATOM 346 CD1 LEU A 24 1.620 11.623 4.443 1.00 0.00 C ATOM 347 CD2 LEU A 24 4.137 11.881 4.262 1.00 0.00 C ATOM 0 H LEU A 24 2.529 8.559 1.024 1.00 0.00 H new ATOM 0 HA LEU A 24 1.294 11.146 1.386 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.402 9.638 3.103 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.928 10.198 2.448 1.00 0.00 H new ATOM 0 HG LEU A 24 2.687 12.582 2.875 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.600 12.508 5.080 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.701 11.576 3.858 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.701 10.731 5.064 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.068 12.761 4.902 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.327 11.000 4.875 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.954 12.012 3.552 1.00 0.00 H new ATOM 359 N VAL A 25 2.337 12.298 -0.521 1.00 0.00 N ATOM 360 CA VAL A 25 2.974 13.126 -1.531 1.00 0.00 C ATOM 361 C VAL A 25 3.914 14.123 -0.849 1.00 0.00 C ATOM 362 O VAL A 25 4.859 14.612 -1.465 1.00 0.00 O ATOM 363 CB VAL A 25 1.911 13.804 -2.399 1.00 0.00 C ATOM 364 CG1 VAL A 25 2.544 14.829 -3.340 1.00 0.00 C ATOM 365 CG2 VAL A 25 1.100 12.769 -3.180 1.00 0.00 C ATOM 0 H VAL A 25 1.324 12.404 -0.459 1.00 0.00 H new ATOM 0 HA VAL A 25 3.579 12.514 -2.200 1.00 0.00 H new ATOM 0 HB VAL A 25 1.227 14.335 -1.737 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.767 15.296 -3.945 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.056 15.593 -2.755 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.261 14.330 -3.992 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.352 13.277 -3.789 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.766 12.197 -3.826 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.603 12.094 -2.483 1.00 0.00 H new ATOM 375 N GLN A 26 3.620 14.394 0.414 1.00 0.00 N ATOM 376 CA GLN A 26 4.391 15.367 1.169 1.00 0.00 C ATOM 377 C GLN A 26 5.875 14.997 1.153 1.00 0.00 C ATOM 378 O GLN A 26 6.734 15.867 1.010 1.00 0.00 O ATOM 379 CB GLN A 26 3.872 15.485 2.604 1.00 0.00 C ATOM 380 CG GLN A 26 2.473 16.103 2.632 1.00 0.00 C ATOM 381 CD GLN A 26 1.942 16.193 4.064 1.00 0.00 C ATOM 382 OE1 GLN A 26 1.236 15.323 4.548 1.00 0.00 O ATOM 383 NE2 GLN A 26 2.319 17.291 4.712 1.00 0.00 N ATOM 0 H GLN A 26 2.859 13.957 0.933 1.00 0.00 H new ATOM 0 HA GLN A 26 4.274 16.341 0.693 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.847 14.499 3.068 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.556 16.097 3.193 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.502 17.098 2.188 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.794 15.503 2.026 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.911 17.979 4.247 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.016 17.445 5.674 1.00 0.00 H new ATOM 392 N GLU A 27 6.133 13.705 1.298 1.00 0.00 N ATOM 393 CA GLU A 27 7.498 13.211 1.314 1.00 0.00 C ATOM 394 C GLU A 27 7.706 12.188 0.196 1.00 0.00 C ATOM 395 O GLU A 27 8.742 11.529 0.137 1.00 0.00 O ATOM 396 CB GLU A 27 7.848 12.611 2.677 1.00 0.00 C ATOM 397 CG GLU A 27 7.723 13.658 3.786 1.00 0.00 C ATOM 398 CD GLU A 27 8.146 13.080 5.137 1.00 0.00 C ATOM 399 OE1 GLU A 27 7.317 12.238 5.654 1.00 0.00 O ATOM 400 OE2 GLU A 27 9.218 13.431 5.653 1.00 0.00 O ATOM 0 H GLU A 27 5.418 12.985 1.406 1.00 0.00 H new ATOM 0 HA GLU A 27 8.169 14.052 1.140 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.187 11.771 2.889 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.865 12.219 2.655 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.343 14.522 3.546 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.693 14.010 3.844 1.00 0.00 H new ATOM 407 N ASP A 28 6.702 12.088 -0.665 1.00 0.00 N ATOM 408 CA ASP A 28 6.748 11.133 -1.759 1.00 0.00 C ATOM 409 C ASP A 28 7.083 9.746 -1.207 1.00 0.00 C ATOM 410 O ASP A 28 7.865 9.009 -1.805 1.00 0.00 O ATOM 411 CB ASP A 28 7.827 11.511 -2.775 1.00 0.00 C ATOM 412 CG ASP A 28 7.686 10.848 -4.147 1.00 0.00 C ATOM 413 OD1 ASP A 28 6.766 11.347 -4.901 1.00 0.00 O ATOM 414 OD2 ASP A 28 8.416 9.901 -4.477 1.00 0.00 O ATOM 0 H ASP A 28 5.853 12.652 -0.626 1.00 0.00 H new ATOM 0 HA ASP A 28 5.774 11.135 -2.249 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.816 12.593 -2.908 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.801 11.251 -2.361 1.00 0.00 H new ATOM 419 N LYS A 29 6.475 9.434 -0.072 1.00 0.00 N ATOM 420 CA LYS A 29 6.724 8.161 0.584 1.00 0.00 C ATOM 421 C LYS A 29 5.548 7.217 0.317 1.00 0.00 C ATOM 422 O LYS A 29 4.438 7.452 0.792 1.00 0.00 O ATOM 423 CB LYS A 29 7.016 8.372 2.070 1.00 0.00 C ATOM 424 CG LYS A 29 8.467 8.809 2.287 1.00 0.00 C ATOM 425 CD LYS A 29 8.751 9.051 3.770 1.00 0.00 C ATOM 426 CE LYS A 29 10.193 9.517 3.983 1.00 0.00 C ATOM 427 NZ LYS A 29 10.431 9.831 5.409 1.00 0.00 N ATOM 0 H LYS A 29 5.811 10.040 0.410 1.00 0.00 H new ATOM 0 HA LYS A 29 7.615 7.688 0.172 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.341 9.127 2.473 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.825 7.449 2.617 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.142 8.044 1.904 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.664 9.720 1.722 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.062 9.801 4.158 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.575 8.134 4.332 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.884 8.741 3.655 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.391 10.398 3.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.414 10.146 5.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.784 10.587 5.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.263 8.981 5.984 1.00 0.00 H new ATOM 440 N PRO A 30 5.770 6.138 -0.445 1.00 0.00 N ATOM 441 CA PRO A 30 4.710 5.158 -0.691 1.00 0.00 C ATOM 442 C PRO A 30 4.349 4.373 0.560 1.00 0.00 C ATOM 443 O PRO A 30 5.199 4.142 1.419 1.00 0.00 O ATOM 444 CB PRO A 30 5.296 4.253 -1.777 1.00 0.00 C ATOM 445 CG PRO A 30 6.779 4.350 -1.559 1.00 0.00 C ATOM 446 CD PRO A 30 7.024 5.766 -1.126 1.00 0.00 C ATOM 0 HA PRO A 30 3.775 5.630 -0.993 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.943 3.227 -1.677 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.015 4.591 -2.774 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.112 3.643 -0.799 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.327 4.118 -2.472 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.881 5.839 -0.457 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.227 6.417 -1.977 1.00 0.00 H new ATOM 454 N ALA A 31 3.086 3.980 0.630 1.00 0.00 N ATOM 455 CA ALA A 31 2.607 3.192 1.754 1.00 0.00 C ATOM 456 C ALA A 31 1.269 2.549 1.387 1.00 0.00 C ATOM 457 O ALA A 31 0.235 3.215 1.391 1.00 0.00 O ATOM 458 CB ALA A 31 2.507 4.081 2.995 1.00 0.00 C ATOM 0 H ALA A 31 2.379 4.192 -0.074 1.00 0.00 H new ATOM 0 HA ALA A 31 3.306 2.388 1.985 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.148 3.490 3.838 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.490 4.489 3.230 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.812 4.898 2.802 1.00 0.00 H new ATOM 464 N CYS A 32 1.332 1.262 1.078 1.00 0.00 N ATOM 465 CA CYS A 32 0.146 0.534 0.657 1.00 0.00 C ATOM 466 C CYS A 32 -0.429 -0.192 1.875 1.00 0.00 C ATOM 467 O CYS A 32 0.318 -0.671 2.727 1.00 0.00 O ATOM 468 CB CYS A 32 0.453 -0.430 -0.490 1.00 0.00 C ATOM 469 SG CYS A 32 -0.843 -1.685 -0.804 1.00 0.00 S ATOM 0 H CYS A 32 2.185 0.704 1.111 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.595 1.233 0.269 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.608 0.148 -1.401 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.391 -0.942 -0.275 1.00 0.00 H new ATOM 474 N VAL A 33 -1.752 -0.249 1.919 1.00 0.00 N ATOM 475 CA VAL A 33 -2.436 -0.987 2.968 1.00 0.00 C ATOM 476 C VAL A 33 -3.000 -2.285 2.387 1.00 0.00 C ATOM 477 O VAL A 33 -3.963 -2.260 1.623 1.00 0.00 O ATOM 478 CB VAL A 33 -3.506 -0.107 3.615 1.00 0.00 C ATOM 479 CG1 VAL A 33 -4.197 -0.841 4.766 1.00 0.00 C ATOM 480 CG2 VAL A 33 -2.910 1.220 4.092 1.00 0.00 C ATOM 0 H VAL A 33 -2.369 0.204 1.245 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.738 -1.261 3.759 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.259 0.115 2.859 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.953 -0.193 5.209 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.671 -1.746 4.387 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.459 -1.107 5.523 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.692 1.827 4.548 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.128 1.025 4.826 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.485 1.754 3.242 1.00 0.00 H new ATOM 490 N CYS A 34 -2.376 -3.388 2.772 1.00 0.00 N ATOM 491 CA CYS A 34 -2.664 -4.668 2.147 1.00 0.00 C ATOM 492 C CYS A 34 -3.643 -5.431 3.042 1.00 0.00 C ATOM 493 O CYS A 34 -3.669 -6.660 3.030 1.00 0.00 O ATOM 494 CB CYS A 34 -1.388 -5.469 1.883 1.00 0.00 C ATOM 495 SG CYS A 34 -1.286 -6.227 0.221 1.00 0.00 S ATOM 0 H CYS A 34 -1.672 -3.422 3.509 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.119 -4.504 1.170 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.529 -4.812 2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.310 -6.257 2.632 1.00 0.00 H new ATOM 500 N HIS A 35 -4.422 -4.669 3.795 1.00 0.00 N ATOM 501 CA HIS A 35 -5.445 -5.256 4.645 1.00 0.00 C ATOM 502 C HIS A 35 -4.816 -6.321 5.545 1.00 0.00 C ATOM 503 O HIS A 35 -4.827 -7.505 5.213 1.00 0.00 O ATOM 504 CB HIS A 35 -6.603 -5.798 3.804 1.00 0.00 C ATOM 505 CG HIS A 35 -7.576 -4.740 3.342 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.203 -3.426 3.117 1.00 0.00 N ATOM 507 CD2 HIS A 35 -8.908 -4.814 3.064 1.00 0.00 C ATOM 508 CE1 HIS A 35 -8.271 -2.749 2.723 1.00 0.00 C ATOM 509 NE2 HIS A 35 -9.328 -3.611 2.692 1.00 0.00 N ATOM 0 H HIS A 35 -4.366 -3.651 3.835 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.870 -4.489 5.292 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.196 -6.309 2.931 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.143 -6.544 4.387 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.519 -5.702 3.134 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.300 -1.699 2.471 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.283 -3.371 2.427 1.00 0.00 H new ATOM 517 N SER A 36 -4.284 -5.861 6.667 1.00 0.00 N ATOM 518 CA SER A 36 -3.610 -6.752 7.595 1.00 0.00 C ATOM 519 C SER A 36 -4.446 -8.015 7.811 1.00 0.00 C ATOM 520 O SER A 36 -5.672 -7.947 7.881 1.00 0.00 O ATOM 521 CB SER A 36 -3.344 -6.057 8.933 1.00 0.00 C ATOM 522 OG SER A 36 -2.673 -6.912 9.855 1.00 0.00 O ATOM 0 H SER A 36 -4.306 -4.883 6.955 1.00 0.00 H new ATOM 0 HA SER A 36 -2.649 -7.030 7.163 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.743 -5.163 8.764 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.289 -5.729 9.365 1.00 0.00 H new ATOM 0 HG SER A 36 -2.520 -6.431 10.695 1.00 0.00 H new ATOM 528 N GLY A 37 -3.751 -9.138 7.910 1.00 0.00 N ATOM 529 CA GLY A 37 -4.414 -10.415 8.101 1.00 0.00 C ATOM 530 C GLY A 37 -3.892 -11.459 7.112 1.00 0.00 C ATOM 531 O GLY A 37 -4.124 -12.655 7.283 1.00 0.00 O ATOM 0 H GLY A 37 -2.733 -9.189 7.861 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.253 -10.763 9.121 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.489 -10.293 7.972 1.00 0.00 H new ATOM 535 N TYR A 38 -3.194 -10.969 6.097 1.00 0.00 N ATOM 536 CA TYR A 38 -2.656 -11.842 5.068 1.00 0.00 C ATOM 537 C TYR A 38 -1.277 -12.371 5.462 1.00 0.00 C ATOM 538 O TYR A 38 -0.682 -11.902 6.431 1.00 0.00 O ATOM 539 CB TYR A 38 -2.518 -10.978 3.812 1.00 0.00 C ATOM 540 CG TYR A 38 -3.832 -10.757 3.060 1.00 0.00 C ATOM 541 CD1 TYR A 38 -4.910 -10.190 3.707 1.00 0.00 C ATOM 542 CD2 TYR A 38 -3.938 -11.128 1.736 1.00 0.00 C ATOM 543 CE1 TYR A 38 -6.147 -9.982 2.999 1.00 0.00 C ATOM 544 CE2 TYR A 38 -5.176 -10.921 1.027 1.00 0.00 C ATOM 545 CZ TYR A 38 -6.219 -10.359 1.694 1.00 0.00 C ATOM 546 OH TYR A 38 -7.387 -10.162 1.025 1.00 0.00 O ATOM 0 H TYR A 38 -2.989 -9.978 5.966 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.309 -12.702 4.915 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -2.105 -10.009 4.094 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.800 -11.446 3.138 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -4.827 -9.902 4.745 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.094 -11.573 1.231 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.998 -9.537 3.493 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -5.273 -11.206 -0.010 1.00 0.00 H new ATOM 0 HH TYR A 38 -8.043 -9.751 1.626 1.00 0.00 H new ATOM 556 N VAL A 39 -0.807 -13.342 4.692 1.00 0.00 N ATOM 557 CA VAL A 39 0.432 -14.025 5.020 1.00 0.00 C ATOM 558 C VAL A 39 1.538 -13.547 4.076 1.00 0.00 C ATOM 559 O VAL A 39 2.622 -13.176 4.521 1.00 0.00 O ATOM 560 CB VAL A 39 0.223 -15.539 4.978 1.00 0.00 C ATOM 561 CG1 VAL A 39 1.556 -16.281 5.100 1.00 0.00 C ATOM 562 CG2 VAL A 39 -0.756 -15.988 6.065 1.00 0.00 C ATOM 0 H VAL A 39 -1.263 -13.672 3.841 1.00 0.00 H new ATOM 0 HA VAL A 39 0.744 -13.783 6.036 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.212 -15.790 4.011 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.378 -17.356 5.067 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.208 -15.996 4.275 1.00 0.00 H new ATOM 0 HG13 VAL A 39 2.032 -16.021 6.045 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.887 -17.069 6.013 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.362 -15.717 7.044 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.718 -15.498 5.913 1.00 0.00 H new ATOM 572 N GLY A 40 1.224 -13.572 2.789 1.00 0.00 N ATOM 573 CA GLY A 40 2.197 -13.210 1.773 1.00 0.00 C ATOM 574 C GLY A 40 2.866 -11.875 2.106 1.00 0.00 C ATOM 575 O GLY A 40 2.320 -11.076 2.866 1.00 0.00 O ATOM 0 H GLY A 40 0.308 -13.838 2.427 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.954 -13.991 1.695 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.706 -13.143 0.802 1.00 0.00 H new ATOM 579 N ALA A 41 4.037 -11.673 1.523 1.00 0.00 N ATOM 580 CA ALA A 41 4.790 -10.452 1.755 1.00 0.00 C ATOM 581 C ALA A 41 3.847 -9.251 1.661 1.00 0.00 C ATOM 582 O ALA A 41 3.812 -8.412 2.560 1.00 0.00 O ATOM 583 CB ALA A 41 5.945 -10.366 0.756 1.00 0.00 C ATOM 0 H ALA A 41 4.484 -12.335 0.889 1.00 0.00 H new ATOM 0 HA ALA A 41 5.224 -10.453 2.755 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.509 -9.450 0.930 1.00 0.00 H new ATOM 0 HB2 ALA A 41 6.601 -11.227 0.884 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.548 -10.360 -0.259 1.00 0.00 H new ATOM 589 N ARG A 42 3.104 -9.207 0.565 1.00 0.00 N ATOM 590 CA ARG A 42 2.115 -8.160 0.372 1.00 0.00 C ATOM 591 C ARG A 42 0.705 -8.722 0.555 1.00 0.00 C ATOM 592 O ARG A 42 0.072 -8.499 1.586 1.00 0.00 O ATOM 593 CB ARG A 42 2.233 -7.541 -1.022 1.00 0.00 C ATOM 594 CG ARG A 42 3.460 -6.632 -1.117 1.00 0.00 C ATOM 595 CD ARG A 42 4.569 -7.290 -1.941 1.00 0.00 C ATOM 596 NE ARG A 42 4.149 -7.403 -3.355 1.00 0.00 N ATOM 597 CZ ARG A 42 4.153 -6.375 -4.231 1.00 0.00 C ATOM 598 NH1 ARG A 42 4.583 -5.194 -3.828 1.00 0.00 N ATOM 599 NH2 ARG A 42 3.724 -6.553 -5.498 1.00 0.00 N ATOM 0 H ARG A 42 3.167 -9.880 -0.199 1.00 0.00 H new ATOM 0 HA ARG A 42 2.301 -7.387 1.117 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.303 -8.331 -1.770 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.333 -6.968 -1.247 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.179 -5.682 -1.572 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.830 -6.409 -0.116 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.484 -6.701 -1.871 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.794 -8.278 -1.540 1.00 0.00 H new ATOM 0 HE ARG A 42 3.837 -8.315 -3.689 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.905 -5.069 -2.868 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.593 -4.406 -4.476 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.393 -7.469 -5.800 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.730 -5.771 -6.153 1.00 0.00 H new ATOM 609 N CYS A 43 0.251 -9.439 -0.462 1.00 0.00 N ATOM 610 CA CYS A 43 -1.098 -9.980 -0.455 1.00 0.00 C ATOM 611 C CYS A 43 -1.158 -11.135 -1.456 1.00 0.00 C ATOM 612 O CYS A 43 -2.192 -11.366 -2.080 1.00 0.00 O ATOM 613 CB CYS A 43 -2.140 -8.903 -0.762 1.00 0.00 C ATOM 614 SG CYS A 43 -2.575 -7.829 0.653 1.00 0.00 S ATOM 0 H CYS A 43 0.794 -9.658 -1.297 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.339 -10.352 0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.767 -8.278 -1.573 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.047 -9.388 -1.124 1.00 0.00 H new ATOM 619 N GLU A 44 -0.036 -11.830 -1.577 1.00 0.00 N ATOM 620 CA GLU A 44 0.050 -12.958 -2.489 1.00 0.00 C ATOM 621 C GLU A 44 -0.607 -14.193 -1.868 1.00 0.00 C ATOM 622 O GLU A 44 -1.079 -15.075 -2.583 1.00 0.00 O ATOM 623 CB GLU A 44 1.503 -13.244 -2.871 1.00 0.00 C ATOM 624 CG GLU A 44 1.580 -14.272 -4.002 1.00 0.00 C ATOM 625 CD GLU A 44 3.018 -14.427 -4.504 1.00 0.00 C ATOM 626 OE1 GLU A 44 3.879 -14.935 -3.772 1.00 0.00 O ATOM 627 OE2 GLU A 44 3.225 -13.999 -5.704 1.00 0.00 O ATOM 0 H GLU A 44 0.820 -11.634 -1.059 1.00 0.00 H new ATOM 0 HA GLU A 44 -0.488 -12.704 -3.402 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.990 -12.320 -3.181 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.046 -13.614 -2.001 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.208 -15.234 -3.650 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.935 -13.962 -4.824 1.00 0.00 H new ATOM 634 N HIS A 45 -0.616 -14.215 -0.543 1.00 0.00 N ATOM 635 CA HIS A 45 -1.216 -15.322 0.182 1.00 0.00 C ATOM 636 C HIS A 45 -2.085 -14.780 1.319 1.00 0.00 C ATOM 637 O HIS A 45 -1.919 -13.637 1.740 1.00 0.00 O ATOM 638 CB HIS A 45 -0.143 -16.298 0.670 1.00 0.00 C ATOM 639 CG HIS A 45 -0.498 -17.752 0.470 1.00 0.00 C ATOM 640 ND1 HIS A 45 -0.453 -18.371 -0.767 1.00 0.00 N ATOM 641 CD2 HIS A 45 -0.904 -18.701 1.361 1.00 0.00 C ATOM 642 CE1 HIS A 45 -0.818 -19.635 -0.615 1.00 0.00 C ATOM 643 NE2 HIS A 45 -1.097 -19.838 0.705 1.00 0.00 N ATOM 0 H HIS A 45 -0.218 -13.484 0.047 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.864 -15.890 -0.486 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.790 -16.087 0.147 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.039 -16.122 1.730 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.045 -18.552 2.421 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.883 -20.375 -1.399 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.403 -20.718 1.119 1.00 0.00 H new ATOM 651 N ALA A 46 -2.994 -15.626 1.782 1.00 0.00 N ATOM 652 CA ALA A 46 -3.922 -15.230 2.827 1.00 0.00 C ATOM 653 C ALA A 46 -4.306 -16.458 3.654 1.00 0.00 C ATOM 654 O ALA A 46 -4.640 -17.504 3.100 1.00 0.00 O ATOM 655 CB ALA A 46 -5.137 -14.546 2.198 1.00 0.00 C ATOM 0 H ALA A 46 -3.107 -16.585 1.452 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.457 -14.511 3.502 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.834 -14.249 2.982 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.813 -13.663 1.647 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -5.632 -15.238 1.516 1.00 0.00 H new ATOM 661 N ASP A 47 -4.247 -16.289 4.967 1.00 0.00 N ATOM 662 CA ASP A 47 -4.606 -17.365 5.876 1.00 0.00 C ATOM 663 C ASP A 47 -6.113 -17.613 5.795 1.00 0.00 C ATOM 664 O ASP A 47 -6.873 -16.722 5.423 1.00 0.00 O ATOM 665 CB ASP A 47 -4.263 -17.000 7.322 1.00 0.00 C ATOM 666 CG ASP A 47 -4.357 -18.157 8.319 1.00 0.00 C ATOM 667 OD1 ASP A 47 -4.227 -19.333 7.805 1.00 0.00 O ATOM 668 OD2 ASP A 47 -4.544 -17.945 9.526 1.00 0.00 O ATOM 0 H ASP A 47 -3.956 -15.424 5.423 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.046 -18.254 5.586 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -3.250 -16.598 7.349 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.931 -16.203 7.648 1.00 0.00 H new ATOM 673 N LEU A 48 -6.499 -18.830 6.152 1.00 0.00 N ATOM 674 CA LEU A 48 -7.900 -19.214 6.105 1.00 0.00 C ATOM 675 C LEU A 48 -8.491 -19.145 7.514 1.00 0.00 C ATOM 676 O LEU A 48 -9.562 -19.694 7.770 1.00 0.00 O ATOM 677 CB LEU A 48 -8.057 -20.582 5.439 1.00 0.00 C ATOM 678 CG LEU A 48 -8.131 -20.579 3.911 1.00 0.00 C ATOM 679 CD1 LEU A 48 -6.835 -20.042 3.300 1.00 0.00 C ATOM 680 CD2 LEU A 48 -8.482 -21.969 3.375 1.00 0.00 C ATOM 0 H LEU A 48 -5.866 -19.562 6.475 1.00 0.00 H new ATOM 0 HA LEU A 48 -8.466 -18.517 5.487 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.219 -21.210 5.741 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -8.962 -21.051 5.826 1.00 0.00 H new ATOM 0 HG LEU A 48 -8.933 -19.905 3.611 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.914 -20.051 2.213 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.666 -19.021 3.643 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.000 -20.671 3.608 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -8.528 -21.938 2.286 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -7.719 -22.682 3.686 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -9.450 -22.278 3.770 1.00 0.00 H new ATOM 692 N LEU A 49 -7.768 -18.465 8.392 1.00 0.00 N ATOM 693 CA LEU A 49 -8.206 -18.319 9.770 1.00 0.00 C ATOM 694 C LEU A 49 -8.003 -16.869 10.214 1.00 0.00 C ATOM 695 O LEU A 49 -8.848 -16.013 9.956 1.00 0.00 O ATOM 696 CB LEU A 49 -7.504 -19.341 10.666 1.00 0.00 C ATOM 697 CG LEU A 49 -7.989 -20.787 10.543 1.00 0.00 C ATOM 698 CD1 LEU A 49 -7.077 -21.593 9.616 1.00 0.00 C ATOM 699 CD2 LEU A 49 -8.127 -21.439 11.920 1.00 0.00 C ATOM 0 H LEU A 49 -6.882 -18.009 8.176 1.00 0.00 H new ATOM 0 HA LEU A 49 -9.271 -18.533 9.856 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -6.437 -19.317 10.444 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -7.621 -19.026 11.703 1.00 0.00 H new ATOM 0 HG LEU A 49 -8.981 -20.777 10.091 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -7.443 -22.617 9.546 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -7.074 -21.140 8.625 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -6.063 -21.597 10.016 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -8.473 -22.466 11.803 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -7.160 -21.437 12.422 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -8.847 -20.879 12.517 1.00 0.00 H new ATOM 711 N ALA A 50 -6.878 -16.638 10.874 1.00 0.00 N ATOM 712 CA ALA A 50 -6.554 -15.307 11.358 1.00 0.00 C ATOM 713 C ALA A 50 -5.857 -14.521 10.245 1.00 0.00 C ATOM 714 O ALA A 50 -6.444 -13.612 9.661 1.00 0.00 O ATOM 715 CB ALA A 50 -5.696 -15.416 12.620 1.00 0.00 C ATOM 0 H ALA A 50 -6.179 -17.350 11.085 1.00 0.00 H new ATOM 0 HA ALA A 50 -7.461 -14.765 11.627 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -5.453 -14.417 12.982 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -6.247 -15.957 13.389 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -4.775 -15.952 12.389 1.00 0.00 H new TER 721 ALA A 50