USER MOD reduce.3.24.130724 H: found=0, std=0, add=602, rem=0, adj=29 USER MOD reduce.3.24.130724 removed 602 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 40 CYS SG : rot -145:sc= 1.16 USER MOD Set 1.2: A 43 CYS SG : rot -96:sc= -1.44 USER MOD Set 1.3: A 70 CYS SG : rot -85:sc= 1.62 USER MOD Set 1.4: A 73 CYS SG : rot -30:sc= -0.966 USER MOD Set 2.1: A 24 CYS SG : rot -147:sc= -0.744 USER MOD Set 2.2: A 27 CYS SG : rot 180:sc= -1.76 USER MOD Set 2.3: A 29 CYS SG : rot -96:sc= -1.17! USER MOD Set 2.4: A 48 CYS SG : rot -146:sc= 0.735 USER MOD Set 2.5: A 51 CYS SG : rot 101:sc= 1.77 USER MOD Set 3.1: A 16 GLN : amide:sc= -4.62! C(o=-7!,f=-7.8!) USER MOD Set 3.2: A 25 ASN :FLIP amide:sc= -2.34! C(o=-7.8!,f=-7!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl 160:sc= -0.0405 (180deg=-0.402) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.102 X(o=-0.1,f=-0.2) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.462) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HE2:sc= -0.247 K(o=-0.25,f=-0.79) USER MOD Single : A 39 HIS :FLIP no HD1:sc= -0.616 F(o=-1.9,f=-0.62) USER MOD Single : A 42 ASN : amide:sc= -21.2! C(o=-21!,f=-32!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -76:sc= 1.07 USER MOD Single : A 54 HIS :FLIP no HE2:sc= 0.108 F(o=-0.57,f=0.11) USER MOD Single : A 60 MET CE :methyl 167:sc= 0 (180deg=-0.146) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot -62:sc= 0.471 USER MOD Single : A 81 ASN : amide:sc=-0.00891 K(o=-0.0089,f=-1.4!) USER MOD Single : A 82 MET CE :methyl 165:sc=-0.00126 (180deg=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.033 1.854 19.942 1.00 0.00 N ATOM 2 CA GLY A 1 -10.442 2.747 18.906 1.00 0.00 C ATOM 3 C GLY A 1 -11.249 4.016 18.704 1.00 0.00 C ATOM 4 O GLY A 1 -12.392 3.960 18.248 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.445 1.002 20.042 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.072 2.356 20.852 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.995 1.580 19.656 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.424 3.010 19.195 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.376 2.208 17.961 1.00 0.00 H new ATOM 10 N PRO A 2 -10.675 5.184 19.035 1.00 0.00 N ATOM 11 CA PRO A 2 -11.359 6.472 18.881 1.00 0.00 C ATOM 12 C PRO A 2 -11.443 6.919 17.424 1.00 0.00 C ATOM 13 O PRO A 2 -12.066 7.935 17.111 1.00 0.00 O ATOM 14 CB PRO A 2 -10.477 7.430 19.681 1.00 0.00 C ATOM 15 CG PRO A 2 -9.115 6.832 19.606 1.00 0.00 C ATOM 16 CD PRO A 2 -9.317 5.341 19.584 1.00 0.00 C ATOM 0 HA PRO A 2 -12.393 6.429 19.222 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.494 8.434 19.256 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.817 7.515 20.713 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.590 7.168 18.712 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.510 7.131 20.462 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.573 4.845 18.961 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.236 4.911 20.582 1.00 0.00 H new ATOM 24 N LEU A 3 -10.814 6.157 16.535 1.00 0.00 N ATOM 25 CA LEU A 3 -10.818 6.476 15.112 1.00 0.00 C ATOM 26 C LEU A 3 -12.063 5.917 14.429 1.00 0.00 C ATOM 27 O LEU A 3 -12.546 4.841 14.783 1.00 0.00 O ATOM 28 CB LEU A 3 -9.557 5.922 14.444 1.00 0.00 C ATOM 29 CG LEU A 3 -8.241 6.379 15.074 1.00 0.00 C ATOM 30 CD1 LEU A 3 -7.055 5.850 14.282 1.00 0.00 C ATOM 31 CD2 LEU A 3 -8.190 7.897 15.160 1.00 0.00 C ATOM 0 H LEU A 3 -10.294 5.313 16.776 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.830 7.561 15.007 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.597 4.833 14.472 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.561 6.215 13.394 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.186 5.974 16.084 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.128 6.186 14.747 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.081 4.760 14.272 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.105 6.224 13.259 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.246 8.204 15.611 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.269 8.321 14.159 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.018 8.255 15.772 1.00 0.00 H new ATOM 43 N GLY A 4 -12.580 6.656 13.452 1.00 0.00 N ATOM 44 CA GLY A 4 -13.765 6.220 12.738 1.00 0.00 C ATOM 45 C GLY A 4 -13.587 4.861 12.088 1.00 0.00 C ATOM 46 O GLY A 4 -12.500 4.528 11.616 1.00 0.00 O ATOM 0 H GLY A 4 -12.198 7.550 13.142 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.607 6.181 13.429 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.015 6.955 11.973 1.00 0.00 H new ATOM 50 N SER A 5 -14.660 4.075 12.064 1.00 0.00 N ATOM 51 CA SER A 5 -14.623 2.744 11.468 1.00 0.00 C ATOM 52 C SER A 5 -14.335 2.821 9.971 1.00 0.00 C ATOM 53 O SER A 5 -13.847 1.862 9.374 1.00 0.00 O ATOM 54 CB SER A 5 -15.949 2.018 11.707 1.00 0.00 C ATOM 55 OG SER A 5 -17.009 2.649 11.010 1.00 0.00 O ATOM 0 H SER A 5 -15.566 4.338 12.451 1.00 0.00 H new ATOM 0 HA SER A 5 -13.818 2.185 11.944 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.863 0.981 11.383 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.171 2.001 12.774 1.00 0.00 H new ATOM 0 HG SER A 5 -17.845 2.165 11.178 1.00 0.00 H new ATOM 61 N MET A 6 -14.642 3.967 9.370 1.00 0.00 N ATOM 62 CA MET A 6 -14.415 4.164 7.941 1.00 0.00 C ATOM 63 C MET A 6 -13.273 5.145 7.699 1.00 0.00 C ATOM 64 O MET A 6 -13.110 6.118 8.436 1.00 0.00 O ATOM 65 CB MET A 6 -15.689 4.678 7.268 1.00 0.00 C ATOM 66 CG MET A 6 -16.852 3.703 7.335 1.00 0.00 C ATOM 67 SD MET A 6 -18.254 4.233 6.334 1.00 0.00 S ATOM 68 CE MET A 6 -17.605 3.967 4.686 1.00 0.00 C ATOM 0 H MET A 6 -15.047 4.771 9.848 1.00 0.00 H new ATOM 0 HA MET A 6 -14.142 3.202 7.508 1.00 0.00 H new ATOM 0 HB2 MET A 6 -15.985 5.615 7.739 1.00 0.00 H new ATOM 0 HB3 MET A 6 -15.473 4.900 6.223 1.00 0.00 H new ATOM 0 HG2 MET A 6 -16.519 2.721 6.998 1.00 0.00 H new ATOM 0 HG3 MET A 6 -17.171 3.593 8.372 1.00 0.00 H new ATOM 0 HE1 MET A 6 -18.430 3.901 3.976 1.00 0.00 H new ATOM 0 HE2 MET A 6 -16.956 4.799 4.412 1.00 0.00 H new ATOM 0 HE3 MET A 6 -17.034 3.039 4.665 1.00 0.00 H new ATOM 78 N GLY A 7 -12.485 4.884 6.661 1.00 0.00 N ATOM 79 CA GLY A 7 -11.369 5.754 6.338 1.00 0.00 C ATOM 80 C GLY A 7 -10.756 5.433 4.991 1.00 0.00 C ATOM 81 O GLY A 7 -10.137 4.383 4.818 1.00 0.00 O ATOM 0 H GLY A 7 -12.599 4.085 6.037 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.707 6.790 6.342 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.606 5.664 7.112 1.00 0.00 H new ATOM 85 N GLU A 8 -10.926 6.338 4.031 1.00 0.00 N ATOM 86 CA GLU A 8 -10.380 6.140 2.695 1.00 0.00 C ATOM 87 C GLU A 8 -8.966 6.703 2.594 1.00 0.00 C ATOM 88 O GLU A 8 -8.418 6.834 1.500 1.00 0.00 O ATOM 89 CB GLU A 8 -11.281 6.787 1.641 1.00 0.00 C ATOM 90 CG GLU A 8 -10.904 6.422 0.213 1.00 0.00 C ATOM 91 CD GLU A 8 -11.748 7.143 -0.820 1.00 0.00 C ATOM 92 OE1 GLU A 8 -12.590 7.974 -0.424 1.00 0.00 O ATOM 93 OE2 GLU A 8 -11.566 6.874 -2.026 1.00 0.00 O ATOM 0 H GLU A 8 -11.436 7.213 4.154 1.00 0.00 H new ATOM 0 HA GLU A 8 -10.338 5.067 2.508 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -12.313 6.488 1.824 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.239 7.870 1.754 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.853 6.660 0.047 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.012 5.346 0.077 1.00 0.00 H new ATOM 100 N LYS A 9 -8.363 7.010 3.740 1.00 0.00 N ATOM 101 CA LYS A 9 -7.002 7.530 3.756 1.00 0.00 C ATOM 102 C LYS A 9 -6.029 6.427 3.349 1.00 0.00 C ATOM 103 O LYS A 9 -4.828 6.655 3.206 1.00 0.00 O ATOM 104 CB LYS A 9 -6.646 8.063 5.146 1.00 0.00 C ATOM 105 CG LYS A 9 -7.500 9.243 5.580 1.00 0.00 C ATOM 106 CD LYS A 9 -7.019 9.825 6.900 1.00 0.00 C ATOM 107 CE LYS A 9 -7.940 10.930 7.390 1.00 0.00 C ATOM 108 NZ LYS A 9 -8.872 10.448 8.447 1.00 0.00 N ATOM 0 H LYS A 9 -8.792 6.908 4.660 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.930 8.354 3.046 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.755 7.259 5.874 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.598 8.361 5.155 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.474 10.014 4.810 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.538 8.925 5.678 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.966 9.035 7.649 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.010 10.218 6.779 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.343 11.754 7.781 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.514 11.323 6.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.483 11.231 8.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.460 9.679 8.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.325 10.097 9.259 1.00 0.00 H new ATOM 122 N GLN A 10 -6.578 5.230 3.154 1.00 0.00 N ATOM 123 CA GLN A 10 -5.807 4.066 2.750 1.00 0.00 C ATOM 124 C GLN A 10 -5.379 4.177 1.289 1.00 0.00 C ATOM 125 O GLN A 10 -6.178 4.541 0.425 1.00 0.00 O ATOM 126 CB GLN A 10 -6.658 2.811 2.957 1.00 0.00 C ATOM 127 CG GLN A 10 -6.030 1.538 2.417 1.00 0.00 C ATOM 128 CD GLN A 10 -6.982 0.358 2.471 1.00 0.00 C ATOM 129 OE1 GLN A 10 -8.098 0.422 1.955 1.00 0.00 O ATOM 130 NE2 GLN A 10 -6.548 -0.728 3.099 1.00 0.00 N ATOM 0 H GLN A 10 -7.574 5.044 3.273 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.905 4.006 3.359 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.847 2.686 4.023 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -7.625 2.958 2.477 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.714 1.700 1.386 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.134 1.305 2.992 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.616 -0.739 3.513 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.147 -1.551 3.167 1.00 0.00 H new ATOM 139 N SER A 11 -4.118 3.861 1.019 1.00 0.00 N ATOM 140 CA SER A 11 -3.588 3.925 -0.339 1.00 0.00 C ATOM 141 C SER A 11 -3.031 2.572 -0.764 1.00 0.00 C ATOM 142 O SER A 11 -2.418 1.864 0.034 1.00 0.00 O ATOM 143 CB SER A 11 -2.497 4.993 -0.437 1.00 0.00 C ATOM 144 OG SER A 11 -2.076 5.172 -1.778 1.00 0.00 O ATOM 0 H SER A 11 -3.443 3.558 1.721 1.00 0.00 H new ATOM 0 HA SER A 11 -4.405 4.192 -1.010 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.872 5.937 -0.041 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.645 4.705 0.179 1.00 0.00 H new ATOM 0 HG SER A 11 -1.380 5.861 -1.813 1.00 0.00 H new ATOM 150 N LYS A 12 -3.251 2.215 -2.025 1.00 0.00 N ATOM 151 CA LYS A 12 -2.773 0.941 -2.548 1.00 0.00 C ATOM 152 C LYS A 12 -1.946 1.145 -3.814 1.00 0.00 C ATOM 153 O LYS A 12 -2.244 2.016 -4.631 1.00 0.00 O ATOM 154 CB LYS A 12 -3.955 0.017 -2.842 1.00 0.00 C ATOM 155 CG LYS A 12 -4.817 -0.271 -1.625 1.00 0.00 C ATOM 156 CD LYS A 12 -5.897 -1.295 -1.936 1.00 0.00 C ATOM 157 CE LYS A 12 -6.873 -1.444 -0.779 1.00 0.00 C ATOM 158 NZ LYS A 12 -6.603 -2.671 0.021 1.00 0.00 N ATOM 0 H LYS A 12 -3.756 2.788 -2.701 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.136 0.481 -1.792 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.574 0.468 -3.617 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.579 -0.925 -3.242 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.190 -0.638 -0.812 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.280 0.653 -1.279 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.438 -0.994 -2.833 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.435 -2.259 -2.150 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.807 -0.568 -0.134 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.892 -1.479 -1.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.948 -2.535 0.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.093 -3.481 -0.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.580 -2.855 0.039 1.00 0.00 H new ATOM 172 N GLY A 13 -0.909 0.328 -3.972 1.00 0.00 N ATOM 173 CA GLY A 13 -0.054 0.427 -5.142 1.00 0.00 C ATOM 174 C GLY A 13 -0.592 -0.370 -6.315 1.00 0.00 C ATOM 175 O GLY A 13 -1.710 -0.885 -6.262 1.00 0.00 O ATOM 0 H GLY A 13 -0.645 -0.402 -3.310 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.044 1.474 -5.431 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.945 0.071 -4.891 1.00 0.00 H new ATOM 179 N TYR A 14 0.202 -0.478 -7.375 1.00 0.00 N ATOM 180 CA TYR A 14 -0.213 -1.225 -8.557 1.00 0.00 C ATOM 181 C TYR A 14 -0.093 -2.724 -8.322 1.00 0.00 C ATOM 182 O TYR A 14 0.988 -3.231 -8.023 1.00 0.00 O ATOM 183 CB TYR A 14 0.628 -0.826 -9.768 1.00 0.00 C ATOM 184 CG TYR A 14 0.214 -1.526 -11.042 1.00 0.00 C ATOM 185 CD1 TYR A 14 -0.793 -1.008 -11.847 1.00 0.00 C ATOM 186 CD2 TYR A 14 0.828 -2.708 -11.437 1.00 0.00 C ATOM 187 CE1 TYR A 14 -1.176 -1.649 -13.010 1.00 0.00 C ATOM 188 CE2 TYR A 14 0.452 -3.353 -12.599 1.00 0.00 C ATOM 189 CZ TYR A 14 -0.551 -2.822 -13.381 1.00 0.00 C ATOM 190 OH TYR A 14 -0.929 -3.464 -14.537 1.00 0.00 O ATOM 0 H TYR A 14 1.130 -0.061 -7.440 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.258 -0.983 -8.754 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.554 0.252 -9.914 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.675 -1.049 -9.563 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.284 -0.090 -11.559 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.612 -3.129 -10.825 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.961 -1.234 -13.625 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.942 -4.269 -12.894 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.390 -4.274 -14.653 1.00 0.00 H new ATOM 200 N TRP A 15 -1.206 -3.428 -8.471 1.00 0.00 N ATOM 201 CA TRP A 15 -1.227 -4.876 -8.287 1.00 0.00 C ATOM 202 C TRP A 15 -1.005 -5.589 -9.617 1.00 0.00 C ATOM 203 O TRP A 15 -1.805 -5.459 -10.544 1.00 0.00 O ATOM 204 CB TRP A 15 -2.559 -5.314 -7.674 1.00 0.00 C ATOM 205 CG TRP A 15 -3.747 -4.914 -8.492 1.00 0.00 C ATOM 206 CD1 TRP A 15 -4.346 -3.687 -8.520 1.00 0.00 C ATOM 207 CD2 TRP A 15 -4.486 -5.742 -9.397 1.00 0.00 C ATOM 208 NE1 TRP A 15 -5.409 -3.700 -9.390 1.00 0.00 N ATOM 209 CE2 TRP A 15 -5.516 -4.951 -9.940 1.00 0.00 C ATOM 210 CE3 TRP A 15 -4.376 -7.076 -9.803 1.00 0.00 C ATOM 211 CZ2 TRP A 15 -6.429 -5.450 -10.866 1.00 0.00 C ATOM 212 CZ3 TRP A 15 -5.283 -7.569 -10.723 1.00 0.00 C ATOM 213 CH2 TRP A 15 -6.297 -6.757 -11.245 1.00 0.00 C ATOM 0 H TRP A 15 -2.108 -3.022 -8.719 1.00 0.00 H new ATOM 0 HA TRP A 15 -0.419 -5.147 -7.608 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.557 -6.397 -7.554 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.651 -4.883 -6.677 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -4.030 -2.831 -7.942 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -6.019 -2.908 -9.593 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -3.597 -7.709 -9.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -7.213 -4.827 -11.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -5.208 -8.597 -11.044 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.990 -7.172 -11.962 1.00 0.00 H new ATOM 224 N GLN A 16 0.078 -6.359 -9.698 1.00 0.00 N ATOM 225 CA GLN A 16 0.397 -7.113 -10.906 1.00 0.00 C ATOM 226 C GLN A 16 -0.390 -8.420 -10.938 1.00 0.00 C ATOM 227 O GLN A 16 -0.448 -9.156 -9.953 1.00 0.00 O ATOM 228 CB GLN A 16 1.900 -7.392 -10.983 1.00 0.00 C ATOM 229 CG GLN A 16 2.324 -8.116 -12.249 1.00 0.00 C ATOM 230 CD GLN A 16 3.822 -8.342 -12.314 1.00 0.00 C ATOM 231 OE1 GLN A 16 4.575 -7.816 -11.495 1.00 0.00 O ATOM 232 NE2 GLN A 16 4.261 -9.127 -13.289 1.00 0.00 N ATOM 0 H GLN A 16 0.750 -6.477 -8.940 1.00 0.00 H new ATOM 0 HA GLN A 16 0.113 -6.515 -11.772 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.439 -6.447 -10.918 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.194 -7.988 -10.119 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.812 -9.077 -12.303 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.009 -7.538 -13.117 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.600 -9.542 -13.946 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.259 -9.315 -13.382 1.00 0.00 H new ATOM 241 N GLU A 17 -1.019 -8.674 -12.081 1.00 0.00 N ATOM 242 CA GLU A 17 -1.844 -9.862 -12.277 1.00 0.00 C ATOM 243 C GLU A 17 -1.060 -11.160 -12.106 1.00 0.00 C ATOM 244 O GLU A 17 0.148 -11.211 -12.335 1.00 0.00 O ATOM 245 CB GLU A 17 -2.491 -9.827 -13.663 1.00 0.00 C ATOM 246 CG GLU A 17 -3.445 -8.659 -13.857 1.00 0.00 C ATOM 247 CD GLU A 17 -4.138 -8.688 -15.205 1.00 0.00 C ATOM 248 OE1 GLU A 17 -3.747 -9.513 -16.056 1.00 0.00 O ATOM 249 OE2 GLU A 17 -5.071 -7.883 -15.409 1.00 0.00 O ATOM 0 H GLU A 17 -0.972 -8.063 -12.897 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.613 -9.846 -11.504 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.708 -9.776 -14.420 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.032 -10.759 -13.826 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.196 -8.673 -13.067 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.894 -7.724 -13.756 1.00 0.00 H new ATOM 256 N ASP A 18 -1.777 -12.210 -11.719 1.00 0.00 N ATOM 257 CA ASP A 18 -1.192 -13.533 -11.529 1.00 0.00 C ATOM 258 C ASP A 18 -0.496 -14.023 -12.794 1.00 0.00 C ATOM 259 O ASP A 18 0.606 -14.568 -12.736 1.00 0.00 O ATOM 260 CB ASP A 18 -2.292 -14.525 -11.153 1.00 0.00 C ATOM 261 CG ASP A 18 -3.375 -14.619 -12.210 1.00 0.00 C ATOM 262 OD1 ASP A 18 -3.508 -13.668 -13.011 1.00 0.00 O ATOM 263 OD2 ASP A 18 -4.092 -15.642 -12.238 1.00 0.00 O ATOM 0 H ASP A 18 -2.778 -12.168 -11.528 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.451 -13.462 -10.733 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.852 -15.510 -11.000 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.739 -14.225 -10.205 1.00 0.00 H new ATOM 268 N GLU A 19 -1.160 -13.853 -13.929 1.00 0.00 N ATOM 269 CA GLU A 19 -0.619 -14.306 -15.206 1.00 0.00 C ATOM 270 C GLU A 19 0.648 -13.552 -15.589 1.00 0.00 C ATOM 271 O GLU A 19 1.616 -14.149 -16.060 1.00 0.00 O ATOM 272 CB GLU A 19 -1.667 -14.143 -16.306 1.00 0.00 C ATOM 273 CG GLU A 19 -2.874 -15.054 -16.142 1.00 0.00 C ATOM 274 CD GLU A 19 -2.508 -16.524 -16.209 1.00 0.00 C ATOM 275 OE1 GLU A 19 -1.405 -16.839 -16.702 1.00 0.00 O ATOM 276 OE2 GLU A 19 -3.328 -17.359 -15.772 1.00 0.00 O ATOM 0 H GLU A 19 -2.074 -13.405 -13.993 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.359 -15.359 -15.095 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.005 -13.107 -16.323 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.201 -14.342 -17.271 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.354 -14.846 -15.186 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.603 -14.829 -16.920 1.00 0.00 H new ATOM 283 N ASP A 20 0.644 -12.244 -15.377 1.00 0.00 N ATOM 284 CA ASP A 20 1.804 -11.420 -15.692 1.00 0.00 C ATOM 285 C ASP A 20 2.930 -11.676 -14.696 1.00 0.00 C ATOM 286 O ASP A 20 4.110 -11.553 -15.021 1.00 0.00 O ATOM 287 CB ASP A 20 1.425 -9.938 -15.687 1.00 0.00 C ATOM 288 CG ASP A 20 0.460 -9.584 -16.802 1.00 0.00 C ATOM 289 OD1 ASP A 20 0.270 -10.420 -17.710 1.00 0.00 O ATOM 290 OD2 ASP A 20 -0.103 -8.469 -16.768 1.00 0.00 O ATOM 0 H ASP A 20 -0.147 -11.730 -14.989 1.00 0.00 H new ATOM 0 HA ASP A 20 2.153 -11.689 -16.689 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.976 -9.684 -14.727 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.327 -9.335 -15.786 1.00 0.00 H new ATOM 295 N ALA A 21 2.540 -12.045 -13.479 1.00 0.00 N ATOM 296 CA ALA A 21 3.497 -12.337 -12.419 1.00 0.00 C ATOM 297 C ALA A 21 3.395 -13.799 -11.995 1.00 0.00 C ATOM 298 O ALA A 21 2.884 -14.116 -10.921 1.00 0.00 O ATOM 299 CB ALA A 21 3.260 -11.418 -11.228 1.00 0.00 C ATOM 0 H ALA A 21 1.564 -12.149 -13.203 1.00 0.00 H new ATOM 0 HA ALA A 21 4.503 -12.160 -12.800 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.981 -11.646 -10.443 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.379 -10.380 -11.540 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.250 -11.569 -10.847 1.00 0.00 H new ATOM 305 N PRO A 22 3.881 -14.709 -12.853 1.00 0.00 N ATOM 306 CA PRO A 22 3.851 -16.154 -12.596 1.00 0.00 C ATOM 307 C PRO A 22 4.924 -16.605 -11.613 1.00 0.00 C ATOM 308 O PRO A 22 4.910 -17.737 -11.130 1.00 0.00 O ATOM 309 CB PRO A 22 4.120 -16.744 -13.976 1.00 0.00 C ATOM 310 CG PRO A 22 4.988 -15.734 -14.640 1.00 0.00 C ATOM 311 CD PRO A 22 4.501 -14.395 -14.154 1.00 0.00 C ATOM 0 HA PRO A 22 2.911 -16.468 -12.142 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.617 -17.712 -13.906 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.194 -16.900 -14.530 1.00 0.00 H new ATOM 0 HG2 PRO A 22 6.036 -15.887 -14.381 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.914 -15.807 -15.725 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.320 -13.684 -14.048 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.783 -13.953 -14.845 1.00 0.00 H new ATOM 319 N ALA A 23 5.847 -15.701 -11.322 1.00 0.00 N ATOM 320 CA ALA A 23 6.933 -15.985 -10.393 1.00 0.00 C ATOM 321 C ALA A 23 7.133 -14.818 -9.435 1.00 0.00 C ATOM 322 O ALA A 23 6.749 -13.687 -9.735 1.00 0.00 O ATOM 323 CB ALA A 23 8.217 -16.278 -11.154 1.00 0.00 C ATOM 0 H ALA A 23 5.866 -14.761 -11.717 1.00 0.00 H new ATOM 0 HA ALA A 23 6.669 -16.867 -9.809 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.019 -16.488 -10.447 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.067 -17.143 -11.801 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.486 -15.413 -11.761 1.00 0.00 H new ATOM 329 N CYS A 24 7.714 -15.095 -8.272 1.00 0.00 N ATOM 330 CA CYS A 24 7.939 -14.069 -7.261 1.00 0.00 C ATOM 331 C CYS A 24 8.818 -12.940 -7.784 1.00 0.00 C ATOM 332 O CYS A 24 9.942 -13.164 -8.233 1.00 0.00 O ATOM 333 CB CYS A 24 8.582 -14.691 -6.025 1.00 0.00 C ATOM 334 SG CYS A 24 8.154 -13.862 -4.480 1.00 0.00 S ATOM 0 H CYS A 24 8.038 -16.025 -8.006 1.00 0.00 H new ATOM 0 HA CYS A 24 6.970 -13.644 -7.001 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.282 -15.737 -5.959 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.665 -14.677 -6.145 1.00 0.00 H new ATOM 0 HG CYS A 24 9.160 -13.927 -3.659 1.00 0.00 H new ATOM 340 N ASN A 25 8.296 -11.724 -7.705 1.00 0.00 N ATOM 341 CA ASN A 25 9.018 -10.540 -8.147 1.00 0.00 C ATOM 342 C ASN A 25 10.298 -10.347 -7.338 1.00 0.00 C ATOM 343 O ASN A 25 11.262 -9.748 -7.815 1.00 0.00 O ATOM 344 CB ASN A 25 8.123 -9.307 -8.020 1.00 0.00 C ATOM 345 CG ASN A 25 7.017 -9.294 -9.058 1.00 0.00 C ATOM 346 OD1 ASN A 25 5.825 -9.723 -8.660 1.00 0.00 O flip ATOM 347 ND2 ASN A 25 7.233 -8.908 -10.207 1.00 0.00 N flip ATOM 0 H ASN A 25 7.365 -11.531 -7.335 1.00 0.00 H new ATOM 0 HA ASN A 25 9.295 -10.676 -9.192 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.684 -9.280 -7.023 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.729 -8.407 -8.126 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.164 -8.586 -10.470 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.480 -8.910 -10.896 1.00 0.00 H new ATOM 354 N GLY A 26 10.289 -10.835 -6.101 1.00 0.00 N ATOM 355 CA GLY A 26 11.442 -10.680 -5.234 1.00 0.00 C ATOM 356 C GLY A 26 12.474 -11.787 -5.370 1.00 0.00 C ATOM 357 O GLY A 26 13.654 -11.513 -5.587 1.00 0.00 O ATOM 0 H GLY A 26 9.504 -11.335 -5.684 1.00 0.00 H new ATOM 0 HA2 GLY A 26 11.920 -9.724 -5.450 1.00 0.00 H new ATOM 0 HA3 GLY A 26 11.102 -10.640 -4.199 1.00 0.00 H new ATOM 361 N CYS A 27 12.046 -13.037 -5.209 1.00 0.00 N ATOM 362 CA CYS A 27 12.971 -14.167 -5.283 1.00 0.00 C ATOM 363 C CYS A 27 12.860 -14.936 -6.599 1.00 0.00 C ATOM 364 O CYS A 27 13.628 -15.867 -6.840 1.00 0.00 O ATOM 365 CB CYS A 27 12.736 -15.118 -4.108 1.00 0.00 C ATOM 366 SG CYS A 27 11.136 -15.958 -4.149 1.00 0.00 S ATOM 0 H CYS A 27 11.075 -13.292 -5.028 1.00 0.00 H new ATOM 0 HA CYS A 27 13.979 -13.754 -5.233 1.00 0.00 H new ATOM 0 HB2 CYS A 27 13.528 -15.867 -4.097 1.00 0.00 H new ATOM 0 HB3 CYS A 27 12.816 -14.556 -3.178 1.00 0.00 H new ATOM 0 HG CYS A 27 11.030 -16.741 -3.117 1.00 0.00 H new ATOM 372 N GLY A 28 11.927 -14.544 -7.458 1.00 0.00 N ATOM 373 CA GLY A 28 11.783 -15.216 -8.738 1.00 0.00 C ATOM 374 C GLY A 28 11.255 -16.635 -8.620 1.00 0.00 C ATOM 375 O GLY A 28 11.237 -17.374 -9.605 1.00 0.00 O ATOM 0 H GLY A 28 11.272 -13.779 -7.295 1.00 0.00 H new ATOM 0 HA2 GLY A 28 11.109 -14.637 -9.370 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.751 -15.237 -9.239 1.00 0.00 H new ATOM 379 N CYS A 29 10.819 -17.023 -7.425 1.00 0.00 N ATOM 380 CA CYS A 29 10.288 -18.368 -7.222 1.00 0.00 C ATOM 381 C CYS A 29 8.938 -18.510 -7.915 1.00 0.00 C ATOM 382 O CYS A 29 8.163 -17.557 -7.986 1.00 0.00 O ATOM 383 CB CYS A 29 10.163 -18.694 -5.733 1.00 0.00 C ATOM 384 SG CYS A 29 8.682 -18.022 -4.943 1.00 0.00 S ATOM 0 H CYS A 29 10.822 -16.434 -6.592 1.00 0.00 H new ATOM 0 HA CYS A 29 10.987 -19.080 -7.662 1.00 0.00 H new ATOM 0 HB2 CYS A 29 10.166 -19.777 -5.609 1.00 0.00 H new ATOM 0 HB3 CYS A 29 11.042 -18.311 -5.215 1.00 0.00 H new ATOM 0 HG CYS A 29 8.972 -16.893 -4.366 1.00 0.00 H new ATOM 390 N VAL A 30 8.674 -19.697 -8.447 1.00 0.00 N ATOM 391 CA VAL A 30 7.427 -19.951 -9.162 1.00 0.00 C ATOM 392 C VAL A 30 6.276 -20.266 -8.215 1.00 0.00 C ATOM 393 O VAL A 30 6.428 -21.036 -7.266 1.00 0.00 O ATOM 394 CB VAL A 30 7.564 -21.119 -10.152 1.00 0.00 C ATOM 395 CG1 VAL A 30 6.706 -20.876 -11.384 1.00 0.00 C ATOM 396 CG2 VAL A 30 9.019 -21.339 -10.537 1.00 0.00 C ATOM 0 H VAL A 30 9.304 -20.498 -8.398 1.00 0.00 H new ATOM 0 HA VAL A 30 7.209 -19.031 -9.705 1.00 0.00 H new ATOM 0 HB VAL A 30 7.209 -22.026 -9.662 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.815 -21.713 -12.074 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.661 -20.784 -11.087 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.026 -19.957 -11.875 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.088 -22.171 -11.238 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.412 -20.436 -11.005 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.601 -21.568 -9.644 1.00 0.00 H new ATOM 406 N PHE A 31 5.121 -19.678 -8.494 1.00 0.00 N ATOM 407 CA PHE A 31 3.933 -19.907 -7.683 1.00 0.00 C ATOM 408 C PHE A 31 3.251 -21.200 -8.113 1.00 0.00 C ATOM 409 O PHE A 31 3.081 -21.468 -9.302 1.00 0.00 O ATOM 410 CB PHE A 31 2.956 -18.737 -7.811 1.00 0.00 C ATOM 411 CG PHE A 31 3.503 -17.441 -7.289 1.00 0.00 C ATOM 412 CD1 PHE A 31 3.460 -17.155 -5.935 1.00 0.00 C ATOM 413 CD2 PHE A 31 4.062 -16.511 -8.149 1.00 0.00 C ATOM 414 CE1 PHE A 31 3.962 -15.964 -5.449 1.00 0.00 C ATOM 415 CE2 PHE A 31 4.566 -15.318 -7.670 1.00 0.00 C ATOM 416 CZ PHE A 31 4.517 -15.045 -6.317 1.00 0.00 C ATOM 0 H PHE A 31 4.981 -19.038 -9.276 1.00 0.00 H new ATOM 0 HA PHE A 31 4.239 -19.990 -6.640 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.686 -18.612 -8.860 1.00 0.00 H new ATOM 0 HB3 PHE A 31 2.040 -18.979 -7.273 1.00 0.00 H new ATOM 0 HD1 PHE A 31 3.029 -17.871 -5.251 1.00 0.00 H new ATOM 0 HD2 PHE A 31 4.104 -16.721 -9.207 1.00 0.00 H new ATOM 0 HE1 PHE A 31 3.921 -15.752 -4.391 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.997 -14.600 -8.352 1.00 0.00 H new ATOM 0 HZ PHE A 31 4.912 -14.114 -5.939 1.00 0.00 H new ATOM 426 N THR A 32 2.870 -21.990 -7.123 1.00 0.00 N ATOM 427 CA THR A 32 2.206 -23.263 -7.367 1.00 0.00 C ATOM 428 C THR A 32 0.896 -23.346 -6.594 1.00 0.00 C ATOM 429 O THR A 32 0.625 -22.522 -5.721 1.00 0.00 O ATOM 430 CB THR A 32 3.122 -24.425 -6.980 1.00 0.00 C ATOM 431 OG1 THR A 32 3.239 -24.525 -5.571 1.00 0.00 O ATOM 432 CG2 THR A 32 4.519 -24.297 -7.548 1.00 0.00 C ATOM 0 H THR A 32 3.010 -21.772 -6.136 1.00 0.00 H new ATOM 0 HA THR A 32 1.982 -23.332 -8.432 1.00 0.00 H new ATOM 0 HB THR A 32 2.654 -25.315 -7.401 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.827 -25.275 -5.344 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.118 -25.153 -7.237 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.468 -24.267 -8.636 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.978 -23.379 -7.181 1.00 0.00 H new ATOM 440 N THR A 33 0.089 -24.346 -6.920 1.00 0.00 N ATOM 441 CA THR A 33 -1.195 -24.539 -6.259 1.00 0.00 C ATOM 442 C THR A 33 -1.055 -24.444 -4.744 1.00 0.00 C ATOM 443 O THR A 33 -1.879 -23.813 -4.081 1.00 0.00 O ATOM 444 CB THR A 33 -1.787 -25.897 -6.638 1.00 0.00 C ATOM 445 OG1 THR A 33 -1.865 -26.039 -8.045 1.00 0.00 O ATOM 446 CG2 THR A 33 -3.175 -26.121 -6.075 1.00 0.00 C ATOM 0 H THR A 33 0.301 -25.037 -7.639 1.00 0.00 H new ATOM 0 HA THR A 33 -1.865 -23.747 -6.593 1.00 0.00 H new ATOM 0 HB THR A 33 -1.112 -26.636 -6.206 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.245 -26.915 -8.265 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.538 -27.102 -6.381 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.139 -26.070 -4.987 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.849 -25.352 -6.452 1.00 0.00 H new ATOM 454 N THR A 34 -0.018 -25.067 -4.191 1.00 0.00 N ATOM 455 CA THR A 34 0.188 -25.026 -2.747 1.00 0.00 C ATOM 456 C THR A 34 0.519 -23.610 -2.286 1.00 0.00 C ATOM 457 O THR A 34 0.071 -23.183 -1.221 1.00 0.00 O ATOM 458 CB THR A 34 1.286 -26.000 -2.321 1.00 0.00 C ATOM 459 OG1 THR A 34 0.997 -27.312 -2.773 1.00 0.00 O ATOM 460 CG2 THR A 34 1.478 -26.062 -0.822 1.00 0.00 C ATOM 0 H THR A 34 0.682 -25.597 -4.710 1.00 0.00 H new ATOM 0 HA THR A 34 -0.742 -25.334 -2.269 1.00 0.00 H new ATOM 0 HB THR A 34 2.202 -25.621 -2.774 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.712 -27.920 -2.492 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.271 -26.771 -0.586 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.751 -25.075 -0.449 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.550 -26.385 -0.349 1.00 0.00 H new ATOM 468 N VAL A 35 1.296 -22.879 -3.077 1.00 0.00 N ATOM 469 CA VAL A 35 1.660 -21.516 -2.714 1.00 0.00 C ATOM 470 C VAL A 35 0.610 -20.524 -3.184 1.00 0.00 C ATOM 471 O VAL A 35 0.426 -20.305 -4.382 1.00 0.00 O ATOM 472 CB VAL A 35 3.015 -21.099 -3.314 1.00 0.00 C ATOM 473 CG1 VAL A 35 3.300 -19.634 -3.019 1.00 0.00 C ATOM 474 CG2 VAL A 35 4.138 -21.976 -2.786 1.00 0.00 C ATOM 0 H VAL A 35 1.682 -23.203 -3.964 1.00 0.00 H new ATOM 0 HA VAL A 35 1.730 -21.503 -1.626 1.00 0.00 H new ATOM 0 HB VAL A 35 2.961 -21.232 -4.394 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.262 -19.356 -3.450 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.515 -19.016 -3.454 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.328 -19.479 -1.940 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.084 -21.660 -3.226 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.193 -21.883 -1.701 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.944 -23.015 -3.052 1.00 0.00 H new ATOM 484 N ARG A 36 -0.059 -19.918 -2.221 1.00 0.00 N ATOM 485 CA ARG A 36 -1.087 -18.926 -2.499 1.00 0.00 C ATOM 486 C ARG A 36 -0.447 -17.632 -2.978 1.00 0.00 C ATOM 487 O ARG A 36 0.642 -17.264 -2.538 1.00 0.00 O ATOM 488 CB ARG A 36 -1.921 -18.668 -1.243 1.00 0.00 C ATOM 489 CG ARG A 36 -2.662 -19.899 -0.744 1.00 0.00 C ATOM 490 CD ARG A 36 -3.554 -19.572 0.443 1.00 0.00 C ATOM 491 NE ARG A 36 -4.139 -20.772 1.036 1.00 0.00 N ATOM 492 CZ ARG A 36 -4.791 -20.778 2.195 1.00 0.00 C ATOM 493 NH1 ARG A 36 -4.936 -19.652 2.880 1.00 0.00 N ATOM 494 NH2 ARG A 36 -5.297 -21.908 2.668 1.00 0.00 N ATOM 0 H ARG A 36 0.092 -20.096 -1.228 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.742 -19.306 -3.283 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.268 -18.301 -0.451 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.643 -17.879 -1.452 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.267 -20.313 -1.551 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.943 -20.667 -0.459 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.973 -19.041 1.197 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.351 -18.900 0.123 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.042 -21.654 0.533 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.547 -18.781 2.518 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.436 -19.657 3.769 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.187 -22.775 2.143 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.797 -21.910 3.557 1.00 0.00 H new ATOM 508 N ARG A 37 -1.131 -16.946 -3.885 1.00 0.00 N ATOM 509 CA ARG A 37 -0.630 -15.692 -4.428 1.00 0.00 C ATOM 510 C ARG A 37 -0.966 -14.536 -3.500 1.00 0.00 C ATOM 511 O ARG A 37 -2.051 -14.489 -2.919 1.00 0.00 O ATOM 512 CB ARG A 37 -1.220 -15.441 -5.815 1.00 0.00 C ATOM 513 CG ARG A 37 -0.575 -14.277 -6.544 1.00 0.00 C ATOM 514 CD ARG A 37 -1.214 -14.046 -7.901 1.00 0.00 C ATOM 515 NE ARG A 37 -1.095 -15.220 -8.761 1.00 0.00 N ATOM 516 CZ ARG A 37 -1.965 -16.225 -8.763 1.00 0.00 C ATOM 517 NH1 ARG A 37 -3.030 -16.190 -7.972 1.00 0.00 N ATOM 518 NH2 ARG A 37 -1.777 -17.265 -9.564 1.00 0.00 N ATOM 0 H ARG A 37 -2.034 -17.238 -4.259 1.00 0.00 H new ATOM 0 HA ARG A 37 0.454 -15.764 -4.514 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.110 -16.343 -6.417 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.289 -15.252 -5.718 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.665 -13.374 -5.940 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.490 -14.471 -6.671 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -2.267 -13.796 -7.770 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.742 -13.191 -8.385 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.299 -15.272 -9.396 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -3.184 -15.389 -7.359 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.695 -16.964 -7.977 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.964 -17.294 -10.179 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.445 -18.036 -9.565 1.00 0.00 H new ATOM 532 N HIS A 38 -0.029 -13.609 -3.358 1.00 0.00 N ATOM 533 CA HIS A 38 -0.229 -12.459 -2.491 1.00 0.00 C ATOM 534 C HIS A 38 0.396 -11.200 -3.082 1.00 0.00 C ATOM 535 O HIS A 38 1.166 -11.266 -4.040 1.00 0.00 O ATOM 536 CB HIS A 38 0.361 -12.737 -1.108 1.00 0.00 C ATOM 537 CG HIS A 38 -0.235 -13.934 -0.435 1.00 0.00 C ATOM 538 ND1 HIS A 38 -1.537 -13.972 0.020 1.00 0.00 N ATOM 539 CD2 HIS A 38 0.298 -15.143 -0.141 1.00 0.00 C ATOM 540 CE1 HIS A 38 -1.778 -15.151 0.566 1.00 0.00 C ATOM 541 NE2 HIS A 38 -0.680 -15.880 0.480 1.00 0.00 N ATOM 0 H HIS A 38 0.874 -13.631 -3.831 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.302 -12.290 -2.400 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.437 -12.882 -1.203 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.212 -11.862 -0.475 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -2.209 -13.208 -0.054 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.306 -15.468 -0.355 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.713 -15.465 1.007 1.00 0.00 H new ATOM 550 N HIS A 39 0.049 -10.057 -2.509 1.00 0.00 N ATOM 551 CA HIS A 39 0.564 -8.780 -2.986 1.00 0.00 C ATOM 552 C HIS A 39 1.156 -7.960 -1.847 1.00 0.00 C ATOM 553 O HIS A 39 0.661 -7.998 -0.720 1.00 0.00 O ATOM 554 CB HIS A 39 -0.550 -7.986 -3.669 1.00 0.00 C ATOM 555 CG HIS A 39 -1.160 -8.696 -4.838 1.00 0.00 C ATOM 556 ND1 HIS A 39 -2.345 -9.340 -4.964 1.00 0.00 N flip ATOM 557 CD2 HIS A 39 -0.535 -8.806 -6.063 1.00 0.00 C flip ATOM 558 CE1 HIS A 39 -2.413 -9.819 -6.248 1.00 0.00 C flip ATOM 559 NE2 HIS A 39 -1.310 -9.484 -6.892 1.00 0.00 N flip ATOM 0 H HIS A 39 -0.586 -9.987 -1.714 1.00 0.00 H new ATOM 0 HA HIS A 39 1.357 -8.987 -3.705 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.330 -7.768 -2.939 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.150 -7.029 -4.004 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.436 -8.401 -6.307 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.236 -10.380 -6.665 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.093 -9.710 -7.863 1.00 0.00 H new ATOM 568 N CYS A 40 2.196 -7.192 -2.156 1.00 0.00 N ATOM 569 CA CYS A 40 2.841 -6.324 -1.180 1.00 0.00 C ATOM 570 C CYS A 40 2.155 -4.960 -1.212 1.00 0.00 C ATOM 571 O CYS A 40 1.817 -4.447 -2.279 1.00 0.00 O ATOM 572 CB CYS A 40 4.331 -6.189 -1.510 1.00 0.00 C ATOM 573 SG CYS A 40 5.204 -4.966 -0.511 1.00 0.00 S ATOM 0 H CYS A 40 2.613 -7.154 -3.086 1.00 0.00 H new ATOM 0 HA CYS A 40 2.752 -6.749 -0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.810 -7.159 -1.377 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.436 -5.924 -2.562 1.00 0.00 H new ATOM 0 HG CYS A 40 6.116 -4.387 -1.234 1.00 0.00 H new ATOM 579 N ARG A 41 1.916 -4.398 -0.030 1.00 0.00 N ATOM 580 CA ARG A 41 1.226 -3.114 0.097 1.00 0.00 C ATOM 581 C ARG A 41 2.084 -1.936 -0.354 1.00 0.00 C ATOM 582 O ARG A 41 1.601 -0.808 -0.435 1.00 0.00 O ATOM 583 CB ARG A 41 0.785 -2.906 1.545 1.00 0.00 C ATOM 584 CG ARG A 41 -0.229 -3.930 2.023 1.00 0.00 C ATOM 585 CD ARG A 41 -1.555 -3.776 1.297 1.00 0.00 C ATOM 586 NE ARG A 41 -2.579 -4.675 1.825 1.00 0.00 N ATOM 587 CZ ARG A 41 -3.791 -4.279 2.212 1.00 0.00 C ATOM 588 NH1 ARG A 41 -4.137 -3.000 2.139 1.00 0.00 N ATOM 589 NH2 ARG A 41 -4.660 -5.167 2.674 1.00 0.00 N ATOM 0 H ARG A 41 2.191 -4.814 0.860 1.00 0.00 H new ATOM 0 HA ARG A 41 0.358 -3.150 -0.561 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.661 -2.945 2.192 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.357 -1.908 1.646 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.162 -4.935 1.861 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.384 -3.817 3.096 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.898 -2.745 1.385 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.411 -3.975 0.235 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.352 -5.666 1.902 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -3.473 -2.312 1.785 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.067 -2.705 2.437 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.400 -6.152 2.733 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.588 -4.866 2.971 1.00 0.00 H new ATOM 603 N ASN A 42 3.352 -2.192 -0.640 1.00 0.00 N ATOM 604 CA ASN A 42 4.264 -1.137 -1.073 1.00 0.00 C ATOM 605 C ASN A 42 4.488 -1.158 -2.583 1.00 0.00 C ATOM 606 O ASN A 42 4.047 -0.256 -3.295 1.00 0.00 O ATOM 607 CB ASN A 42 5.600 -1.275 -0.343 1.00 0.00 C ATOM 608 CG ASN A 42 5.504 -0.887 1.116 1.00 0.00 C ATOM 609 OD1 ASN A 42 5.026 0.195 1.449 1.00 0.00 O ATOM 610 ND2 ASN A 42 5.959 -1.771 1.997 1.00 0.00 N ATOM 0 H ASN A 42 3.775 -3.118 -0.581 1.00 0.00 H new ATOM 0 HA ASN A 42 3.805 -0.180 -0.824 1.00 0.00 H new ATOM 0 HB2 ASN A 42 5.948 -2.305 -0.420 1.00 0.00 H new ATOM 0 HB3 ASN A 42 6.345 -0.649 -0.834 1.00 0.00 H new ATOM 0 HD21 ASN A 42 5.919 -1.563 2.995 1.00 0.00 H new ATOM 0 HD22 ASN A 42 6.348 -2.657 1.676 1.00 0.00 H new ATOM 617 N CYS A 43 5.195 -2.170 -3.066 1.00 0.00 N ATOM 618 CA CYS A 43 5.499 -2.277 -4.490 1.00 0.00 C ATOM 619 C CYS A 43 4.293 -2.739 -5.303 1.00 0.00 C ATOM 620 O CYS A 43 4.198 -2.462 -6.499 1.00 0.00 O ATOM 621 CB CYS A 43 6.675 -3.230 -4.712 1.00 0.00 C ATOM 622 SG CYS A 43 6.372 -4.925 -4.161 1.00 0.00 S ATOM 0 H CYS A 43 5.569 -2.928 -2.496 1.00 0.00 H new ATOM 0 HA CYS A 43 5.768 -1.280 -4.838 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.921 -3.244 -5.774 1.00 0.00 H new ATOM 0 HB3 CYS A 43 7.548 -2.840 -4.188 1.00 0.00 H new ATOM 0 HG CYS A 43 6.845 -5.082 -2.960 1.00 0.00 H new ATOM 628 N GLY A 44 3.367 -3.430 -4.649 1.00 0.00 N ATOM 629 CA GLY A 44 2.176 -3.898 -5.337 1.00 0.00 C ATOM 630 C GLY A 44 2.457 -5.059 -6.269 1.00 0.00 C ATOM 631 O GLY A 44 1.684 -5.331 -7.187 1.00 0.00 O ATOM 0 H GLY A 44 3.418 -3.674 -3.660 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.431 -4.201 -4.601 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.744 -3.076 -5.908 1.00 0.00 H new ATOM 635 N TYR A 45 3.561 -5.752 -6.027 1.00 0.00 N ATOM 636 CA TYR A 45 3.939 -6.896 -6.843 1.00 0.00 C ATOM 637 C TYR A 45 3.530 -8.192 -6.159 1.00 0.00 C ATOM 638 O TYR A 45 3.268 -8.213 -4.958 1.00 0.00 O ATOM 639 CB TYR A 45 5.445 -6.899 -7.109 1.00 0.00 C ATOM 640 CG TYR A 45 5.955 -5.638 -7.772 1.00 0.00 C ATOM 641 CD1 TYR A 45 5.260 -5.048 -8.821 1.00 0.00 C ATOM 642 CD2 TYR A 45 7.136 -5.039 -7.349 1.00 0.00 C ATOM 643 CE1 TYR A 45 5.728 -3.898 -9.428 1.00 0.00 C ATOM 644 CE2 TYR A 45 7.609 -3.890 -7.951 1.00 0.00 C ATOM 645 CZ TYR A 45 6.902 -3.323 -8.989 1.00 0.00 C ATOM 646 OH TYR A 45 7.371 -2.177 -9.591 1.00 0.00 O ATOM 0 H TYR A 45 4.212 -5.541 -5.270 1.00 0.00 H new ATOM 0 HA TYR A 45 3.418 -6.819 -7.798 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.970 -7.038 -6.164 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.691 -7.754 -7.739 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.340 -5.495 -9.167 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.693 -5.480 -6.536 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.177 -3.452 -10.242 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.529 -3.438 -7.610 1.00 0.00 H new ATOM 0 HH TYR A 45 8.208 -1.901 -9.162 1.00 0.00 H new ATOM 656 N VAL A 46 3.463 -9.266 -6.933 1.00 0.00 N ATOM 657 CA VAL A 46 3.073 -10.559 -6.387 1.00 0.00 C ATOM 658 C VAL A 46 4.208 -11.179 -5.581 1.00 0.00 C ATOM 659 O VAL A 46 5.336 -11.287 -6.061 1.00 0.00 O ATOM 660 CB VAL A 46 2.641 -11.541 -7.490 1.00 0.00 C ATOM 661 CG1 VAL A 46 2.258 -12.881 -6.881 1.00 0.00 C ATOM 662 CG2 VAL A 46 1.489 -10.966 -8.301 1.00 0.00 C ATOM 0 H VAL A 46 3.671 -9.269 -7.931 1.00 0.00 H new ATOM 0 HA VAL A 46 2.221 -10.376 -5.732 1.00 0.00 H new ATOM 0 HB VAL A 46 3.482 -11.697 -8.165 1.00 0.00 H new ATOM 0 HG11 VAL A 46 1.954 -13.567 -7.672 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.114 -13.297 -6.349 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.431 -12.741 -6.185 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.199 -11.676 -9.075 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.640 -10.779 -7.644 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.802 -10.031 -8.765 1.00 0.00 H new ATOM 672 N LEU A 47 3.898 -11.594 -4.359 1.00 0.00 N ATOM 673 CA LEU A 47 4.890 -12.215 -3.488 1.00 0.00 C ATOM 674 C LEU A 47 4.339 -13.488 -2.863 1.00 0.00 C ATOM 675 O LEU A 47 3.189 -13.528 -2.426 1.00 0.00 O ATOM 676 CB LEU A 47 5.305 -11.261 -2.362 1.00 0.00 C ATOM 677 CG LEU A 47 6.214 -10.098 -2.760 1.00 0.00 C ATOM 678 CD1 LEU A 47 7.544 -10.610 -3.278 1.00 0.00 C ATOM 679 CD2 LEU A 47 5.542 -9.216 -3.794 1.00 0.00 C ATOM 0 H LEU A 47 2.968 -11.512 -3.948 1.00 0.00 H new ATOM 0 HA LEU A 47 5.757 -12.452 -4.104 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.402 -10.850 -1.911 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.810 -11.842 -1.590 1.00 0.00 H new ATOM 0 HG LEU A 47 6.401 -9.496 -1.871 1.00 0.00 H new ATOM 0 HD11 LEU A 47 8.176 -9.766 -3.556 1.00 0.00 H new ATOM 0 HD12 LEU A 47 8.038 -11.192 -2.500 1.00 0.00 H new ATOM 0 HD13 LEU A 47 7.376 -11.240 -4.151 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.208 -8.396 -4.061 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.317 -9.805 -4.683 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.617 -8.812 -3.382 1.00 0.00 H new ATOM 691 N CYS A 48 5.177 -14.512 -2.785 1.00 0.00 N ATOM 692 CA CYS A 48 4.779 -15.768 -2.169 1.00 0.00 C ATOM 693 C CYS A 48 4.879 -15.622 -0.658 1.00 0.00 C ATOM 694 O CYS A 48 5.342 -14.592 -0.170 1.00 0.00 O ATOM 695 CB CYS A 48 5.659 -16.923 -2.654 1.00 0.00 C ATOM 696 SG CYS A 48 7.292 -16.982 -1.880 1.00 0.00 S ATOM 0 H CYS A 48 6.133 -14.497 -3.139 1.00 0.00 H new ATOM 0 HA CYS A 48 3.752 -15.998 -2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.143 -17.864 -2.462 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.783 -16.842 -3.734 1.00 0.00 H new ATOM 0 HG CYS A 48 8.164 -17.421 -2.739 1.00 0.00 H new ATOM 702 N GLY A 49 4.447 -16.627 0.090 1.00 0.00 N ATOM 703 CA GLY A 49 4.516 -16.526 1.532 1.00 0.00 C ATOM 704 C GLY A 49 5.897 -16.138 2.019 1.00 0.00 C ATOM 705 O GLY A 49 6.049 -15.171 2.763 1.00 0.00 O ATOM 0 H GLY A 49 4.056 -17.498 -0.269 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.792 -15.788 1.877 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.233 -17.481 1.974 1.00 0.00 H new ATOM 709 N ASP A 50 6.901 -16.901 1.596 1.00 0.00 N ATOM 710 CA ASP A 50 8.286 -16.657 1.994 1.00 0.00 C ATOM 711 C ASP A 50 8.756 -15.239 1.686 1.00 0.00 C ATOM 712 O ASP A 50 9.537 -14.656 2.437 1.00 0.00 O ATOM 713 CB ASP A 50 9.220 -17.668 1.331 1.00 0.00 C ATOM 714 CG ASP A 50 9.138 -19.039 1.968 1.00 0.00 C ATOM 715 OD1 ASP A 50 8.390 -19.190 2.958 1.00 0.00 O ATOM 716 OD2 ASP A 50 9.821 -19.964 1.480 1.00 0.00 O ATOM 0 H ASP A 50 6.781 -17.700 0.973 1.00 0.00 H new ATOM 0 HA ASP A 50 8.320 -16.777 3.077 1.00 0.00 H new ATOM 0 HB2 ASP A 50 8.972 -17.747 0.273 1.00 0.00 H new ATOM 0 HB3 ASP A 50 10.246 -17.304 1.391 1.00 0.00 H new ATOM 721 N CYS A 51 8.278 -14.692 0.576 1.00 0.00 N ATOM 722 CA CYS A 51 8.655 -13.343 0.168 1.00 0.00 C ATOM 723 C CYS A 51 7.710 -12.301 0.751 1.00 0.00 C ATOM 724 O CYS A 51 7.910 -11.102 0.567 1.00 0.00 O ATOM 725 CB CYS A 51 8.685 -13.230 -1.357 1.00 0.00 C ATOM 726 SG CYS A 51 10.298 -13.611 -2.082 1.00 0.00 S ATOM 0 H CYS A 51 7.630 -15.160 -0.058 1.00 0.00 H new ATOM 0 HA CYS A 51 9.655 -13.149 0.557 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.939 -13.904 -1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.397 -12.218 -1.643 1.00 0.00 H new ATOM 0 HG CYS A 51 10.284 -14.820 -2.560 1.00 0.00 H new ATOM 732 N SER A 52 6.693 -12.760 1.471 1.00 0.00 N ATOM 733 CA SER A 52 5.729 -11.869 2.098 1.00 0.00 C ATOM 734 C SER A 52 5.510 -12.281 3.550 1.00 0.00 C ATOM 735 O SER A 52 4.456 -12.018 4.129 1.00 0.00 O ATOM 736 CB SER A 52 4.402 -11.895 1.335 1.00 0.00 C ATOM 737 OG SER A 52 3.727 -13.127 1.526 1.00 0.00 O ATOM 0 H SER A 52 6.516 -13.751 1.635 1.00 0.00 H new ATOM 0 HA SER A 52 6.122 -10.853 2.072 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.769 -11.074 1.672 1.00 0.00 H new ATOM 0 HB3 SER A 52 4.587 -11.739 0.272 1.00 0.00 H new ATOM 0 HG SER A 52 4.157 -13.823 0.987 1.00 0.00 H new ATOM 743 N ARG A 53 6.522 -12.919 4.137 1.00 0.00 N ATOM 744 CA ARG A 53 6.445 -13.353 5.527 1.00 0.00 C ATOM 745 C ARG A 53 6.734 -12.199 6.481 1.00 0.00 C ATOM 746 O ARG A 53 6.367 -12.253 7.654 1.00 0.00 O ATOM 747 CB ARG A 53 7.412 -14.513 5.805 1.00 0.00 C ATOM 748 CG ARG A 53 6.962 -15.849 5.238 1.00 0.00 C ATOM 749 CD ARG A 53 7.828 -16.989 5.747 1.00 0.00 C ATOM 750 NE ARG A 53 7.469 -18.262 5.129 1.00 0.00 N ATOM 751 CZ ARG A 53 6.459 -19.022 5.539 1.00 0.00 C ATOM 752 NH1 ARG A 53 5.722 -18.649 6.577 1.00 0.00 N ATOM 753 NH2 ARG A 53 6.183 -20.158 4.913 1.00 0.00 N ATOM 0 H ARG A 53 7.401 -13.145 3.672 1.00 0.00 H new ATOM 0 HA ARG A 53 5.427 -13.702 5.698 1.00 0.00 H new ATOM 0 HB2 ARG A 53 8.388 -14.265 5.389 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.541 -14.613 6.883 1.00 0.00 H new ATOM 0 HG2 ARG A 53 5.922 -16.030 5.511 1.00 0.00 H new ATOM 0 HG3 ARG A 53 7.004 -15.816 4.149 1.00 0.00 H new ATOM 0 HD2 ARG A 53 8.876 -16.769 5.542 1.00 0.00 H new ATOM 0 HD3 ARG A 53 7.724 -17.069 6.829 1.00 0.00 H new ATOM 0 HE ARG A 53 8.025 -18.586 4.338 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.930 -17.777 7.063 1.00 0.00 H new ATOM 0 HH12 ARG A 53 4.947 -19.235 6.889 1.00 0.00 H new ATOM 0 HH21 ARG A 53 6.747 -20.450 4.115 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.407 -20.739 5.230 1.00 0.00 H new ATOM 767 N HIS A 54 7.396 -11.154 5.985 1.00 0.00 N ATOM 768 CA HIS A 54 7.721 -10.006 6.824 1.00 0.00 C ATOM 769 C HIS A 54 6.517 -9.101 7.010 1.00 0.00 C ATOM 770 O HIS A 54 5.542 -9.176 6.260 1.00 0.00 O ATOM 771 CB HIS A 54 8.866 -9.191 6.222 1.00 0.00 C ATOM 772 CG HIS A 54 10.188 -9.892 6.241 1.00 0.00 C ATOM 773 ND1 HIS A 54 11.064 -10.155 5.244 1.00 0.00 N flip ATOM 774 CD2 HIS A 54 10.753 -10.402 7.390 1.00 0.00 C flip ATOM 775 CE1 HIS A 54 12.132 -10.813 5.803 1.00 0.00 C flip ATOM 776 NE2 HIS A 54 11.920 -10.948 7.099 1.00 0.00 N flip ATOM 0 H HIS A 54 7.713 -11.080 5.018 1.00 0.00 H new ATOM 0 HA HIS A 54 8.027 -10.398 7.794 1.00 0.00 H new ATOM 0 HB2 HIS A 54 8.615 -8.938 5.192 1.00 0.00 H new ATOM 0 HB3 HIS A 54 8.956 -8.252 6.768 1.00 0.00 H new ATOM 0 HD1 HIS A 54 10.952 -9.910 4.260 1.00 0.00 H new ATOM 0 HD2 HIS A 54 10.311 -10.362 8.374 1.00 0.00 H new ATOM 0 HE1 HIS A 54 13.003 -11.163 5.269 1.00 0.00 H new ATOM 785 N ARG A 55 6.602 -8.232 8.005 1.00 0.00 N ATOM 786 CA ARG A 55 5.535 -7.287 8.291 1.00 0.00 C ATOM 787 C ARG A 55 6.125 -5.920 8.621 1.00 0.00 C ATOM 788 O ARG A 55 7.101 -5.818 9.364 1.00 0.00 O ATOM 789 CB ARG A 55 4.666 -7.794 9.442 1.00 0.00 C ATOM 790 CG ARG A 55 4.077 -9.172 9.189 1.00 0.00 C ATOM 791 CD ARG A 55 3.165 -9.606 10.323 1.00 0.00 C ATOM 792 NE ARG A 55 2.787 -11.010 10.211 1.00 0.00 N ATOM 793 CZ ARG A 55 2.029 -11.640 11.102 1.00 0.00 C ATOM 794 NH1 ARG A 55 1.574 -10.990 12.164 1.00 0.00 N ATOM 795 NH2 ARG A 55 1.725 -12.919 10.932 1.00 0.00 N ATOM 0 H ARG A 55 7.404 -8.162 8.631 1.00 0.00 H new ATOM 0 HA ARG A 55 4.904 -7.189 7.408 1.00 0.00 H new ATOM 0 HB2 ARG A 55 5.263 -7.824 10.353 1.00 0.00 H new ATOM 0 HB3 ARG A 55 3.855 -7.086 9.615 1.00 0.00 H new ATOM 0 HG2 ARG A 55 3.517 -9.163 8.254 1.00 0.00 H new ATOM 0 HG3 ARG A 55 4.883 -9.897 9.071 1.00 0.00 H new ATOM 0 HD2 ARG A 55 3.667 -9.440 11.276 1.00 0.00 H new ATOM 0 HD3 ARG A 55 2.267 -8.988 10.324 1.00 0.00 H new ATOM 0 HE ARG A 55 3.123 -11.537 9.405 1.00 0.00 H new ATOM 0 HH11 ARG A 55 1.806 -10.006 12.297 1.00 0.00 H new ATOM 0 HH12 ARG A 55 0.992 -11.474 12.848 1.00 0.00 H new ATOM 0 HH21 ARG A 55 2.073 -13.422 10.116 1.00 0.00 H new ATOM 0 HH22 ARG A 55 1.143 -13.400 11.618 1.00 0.00 H new ATOM 809 N ALA A 56 5.535 -4.879 8.060 1.00 0.00 N ATOM 810 CA ALA A 56 6.021 -3.524 8.295 1.00 0.00 C ATOM 811 C ALA A 56 4.936 -2.483 8.068 1.00 0.00 C ATOM 812 O ALA A 56 4.013 -2.696 7.283 1.00 0.00 O ATOM 813 CB ALA A 56 7.215 -3.238 7.398 1.00 0.00 C ATOM 0 H ALA A 56 4.725 -4.941 7.443 1.00 0.00 H new ATOM 0 HA ALA A 56 6.324 -3.459 9.340 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.572 -2.224 7.580 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.013 -3.948 7.616 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.918 -3.336 6.354 1.00 0.00 H new ATOM 819 N ALA A 57 5.071 -1.341 8.735 1.00 0.00 N ATOM 820 CA ALA A 57 4.123 -0.249 8.585 1.00 0.00 C ATOM 821 C ALA A 57 4.628 0.712 7.520 1.00 0.00 C ATOM 822 O ALA A 57 5.834 0.851 7.324 1.00 0.00 O ATOM 823 CB ALA A 57 3.928 0.472 9.911 1.00 0.00 C ATOM 0 H ALA A 57 5.832 -1.150 9.387 1.00 0.00 H new ATOM 0 HA ALA A 57 3.157 -0.649 8.276 1.00 0.00 H new ATOM 0 HB1 ALA A 57 3.215 1.287 9.781 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.546 -0.229 10.654 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.882 0.875 10.250 1.00 0.00 H new ATOM 829 N ILE A 58 3.711 1.360 6.816 1.00 0.00 N ATOM 830 CA ILE A 58 4.079 2.287 5.758 1.00 0.00 C ATOM 831 C ILE A 58 3.372 3.628 5.938 1.00 0.00 C ATOM 832 O ILE A 58 2.388 3.923 5.261 1.00 0.00 O ATOM 833 CB ILE A 58 3.725 1.688 4.386 1.00 0.00 C ATOM 834 CG1 ILE A 58 3.857 0.161 4.435 1.00 0.00 C ATOM 835 CG2 ILE A 58 4.622 2.270 3.309 1.00 0.00 C ATOM 836 CD1 ILE A 58 3.251 -0.546 3.243 1.00 0.00 C ATOM 0 H ILE A 58 2.706 1.260 6.959 1.00 0.00 H new ATOM 0 HA ILE A 58 5.155 2.456 5.811 1.00 0.00 H new ATOM 0 HB ILE A 58 2.693 1.942 4.142 1.00 0.00 H new ATOM 0 HG12 ILE A 58 4.913 -0.100 4.502 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.380 -0.206 5.344 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.360 1.837 2.344 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.489 3.351 3.270 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.662 2.041 3.539 1.00 0.00 H new ATOM 0 HD11 ILE A 58 3.385 -1.622 3.352 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.187 -0.316 3.186 1.00 0.00 H new ATOM 0 HD13 ILE A 58 3.744 -0.209 2.331 1.00 0.00 H new ATOM 848 N PRO A 59 3.863 4.446 6.883 1.00 0.00 N ATOM 849 CA PRO A 59 3.281 5.757 7.197 1.00 0.00 C ATOM 850 C PRO A 59 3.318 6.739 6.031 1.00 0.00 C ATOM 851 O PRO A 59 2.702 7.802 6.095 1.00 0.00 O ATOM 852 CB PRO A 59 4.129 6.276 8.363 1.00 0.00 C ATOM 853 CG PRO A 59 4.832 5.076 8.902 1.00 0.00 C ATOM 854 CD PRO A 59 5.019 4.145 7.740 1.00 0.00 C ATOM 0 HA PRO A 59 2.221 5.659 7.434 1.00 0.00 H new ATOM 0 HB2 PRO A 59 4.840 7.031 8.027 1.00 0.00 H new ATOM 0 HB3 PRO A 59 3.506 6.743 9.126 1.00 0.00 H new ATOM 0 HG2 PRO A 59 5.792 5.351 9.339 1.00 0.00 H new ATOM 0 HG3 PRO A 59 4.246 4.603 9.690 1.00 0.00 H new ATOM 0 HD2 PRO A 59 5.962 4.328 7.224 1.00 0.00 H new ATOM 0 HD3 PRO A 59 5.026 3.102 8.056 1.00 0.00 H new ATOM 862 N MET A 60 4.005 6.376 4.958 1.00 0.00 N ATOM 863 CA MET A 60 4.063 7.236 3.785 1.00 0.00 C ATOM 864 C MET A 60 2.988 6.803 2.802 1.00 0.00 C ATOM 865 O MET A 60 2.381 7.618 2.106 1.00 0.00 O ATOM 866 CB MET A 60 5.445 7.154 3.134 1.00 0.00 C ATOM 867 CG MET A 60 6.564 7.684 4.015 1.00 0.00 C ATOM 868 SD MET A 60 8.159 7.713 3.174 1.00 0.00 S ATOM 869 CE MET A 60 7.941 9.105 2.067 1.00 0.00 C ATOM 0 H MET A 60 4.525 5.502 4.875 1.00 0.00 H new ATOM 0 HA MET A 60 3.889 8.270 4.082 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.656 6.116 2.878 1.00 0.00 H new ATOM 0 HB3 MET A 60 5.432 7.716 2.200 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.314 8.692 4.345 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.641 7.065 4.909 1.00 0.00 H new ATOM 0 HE1 MET A 60 8.906 9.393 1.650 1.00 0.00 H new ATOM 0 HE2 MET A 60 7.266 8.825 1.259 1.00 0.00 H new ATOM 0 HE3 MET A 60 7.518 9.945 2.618 1.00 0.00 H new ATOM 879 N ARG A 61 2.775 5.493 2.762 1.00 0.00 N ATOM 880 CA ARG A 61 1.787 4.885 1.880 1.00 0.00 C ATOM 881 C ARG A 61 0.428 4.780 2.570 1.00 0.00 C ATOM 882 O ARG A 61 -0.366 3.890 2.265 1.00 0.00 O ATOM 883 CB ARG A 61 2.262 3.505 1.429 1.00 0.00 C ATOM 884 CG ARG A 61 3.604 3.532 0.710 1.00 0.00 C ATOM 885 CD ARG A 61 3.834 2.270 -0.107 1.00 0.00 C ATOM 886 NE ARG A 61 3.294 2.395 -1.459 1.00 0.00 N ATOM 887 CZ ARG A 61 2.047 2.074 -1.797 1.00 0.00 C ATOM 888 NH1 ARG A 61 1.221 1.557 -0.899 1.00 0.00 N ATOM 889 NH2 ARG A 61 1.629 2.259 -3.042 1.00 0.00 N ATOM 0 H ARG A 61 3.282 4.823 3.340 1.00 0.00 H new ATOM 0 HA ARG A 61 1.673 5.523 1.004 1.00 0.00 H new ATOM 0 HB2 ARG A 61 2.337 2.853 2.299 1.00 0.00 H new ATOM 0 HB3 ARG A 61 1.513 3.069 0.768 1.00 0.00 H new ATOM 0 HG2 ARG A 61 3.648 4.402 0.055 1.00 0.00 H new ATOM 0 HG3 ARG A 61 4.405 3.643 1.441 1.00 0.00 H new ATOM 0 HD2 ARG A 61 4.902 2.061 -0.160 1.00 0.00 H new ATOM 0 HD3 ARG A 61 3.367 1.422 0.394 1.00 0.00 H new ATOM 0 HE ARG A 61 3.911 2.750 -2.189 1.00 0.00 H new ATOM 0 HH11 ARG A 61 1.539 1.403 0.058 1.00 0.00 H new ATOM 0 HH12 ARG A 61 0.267 1.313 -1.164 1.00 0.00 H new ATOM 0 HH21 ARG A 61 2.263 2.647 -3.740 1.00 0.00 H new ATOM 0 HH22 ARG A 61 0.674 2.013 -3.301 1.00 0.00 H new ATOM 903 N GLY A 62 0.168 5.703 3.489 1.00 0.00 N ATOM 904 CA GLY A 62 -1.100 5.714 4.197 1.00 0.00 C ATOM 905 C GLY A 62 -1.283 4.516 5.109 1.00 0.00 C ATOM 906 O GLY A 62 -2.413 4.141 5.425 1.00 0.00 O ATOM 0 H GLY A 62 0.814 6.446 3.757 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -1.171 6.627 4.788 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.914 5.739 3.472 1.00 0.00 H new ATOM 910 N ILE A 63 -0.180 3.917 5.544 1.00 0.00 N ATOM 911 CA ILE A 63 -0.243 2.765 6.435 1.00 0.00 C ATOM 912 C ILE A 63 0.547 3.036 7.714 1.00 0.00 C ATOM 913 O ILE A 63 1.766 2.893 7.745 1.00 0.00 O ATOM 914 CB ILE A 63 0.306 1.501 5.735 1.00 0.00 C ATOM 915 CG1 ILE A 63 -0.523 1.193 4.485 1.00 0.00 C ATOM 916 CG2 ILE A 63 0.310 0.309 6.683 1.00 0.00 C ATOM 917 CD1 ILE A 63 0.055 0.086 3.631 1.00 0.00 C ATOM 0 H ILE A 63 0.765 4.209 5.295 1.00 0.00 H new ATOM 0 HA ILE A 63 -1.288 2.594 6.694 1.00 0.00 H new ATOM 0 HB ILE A 63 1.337 1.692 5.436 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.533 0.917 4.788 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.607 2.098 3.883 1.00 0.00 H new ATOM 0 HG21 ILE A 63 0.701 -0.567 6.165 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.939 0.532 7.545 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.707 0.108 7.019 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.585 -0.077 2.764 1.00 0.00 H new ATOM 0 HD12 ILE A 63 1.054 0.368 3.297 1.00 0.00 H new ATOM 0 HD13 ILE A 63 0.114 -0.832 4.216 1.00 0.00 H new ATOM 929 N THR A 64 -0.156 3.435 8.770 1.00 0.00 N ATOM 930 CA THR A 64 0.493 3.735 10.043 1.00 0.00 C ATOM 931 C THR A 64 0.650 2.488 10.903 1.00 0.00 C ATOM 932 O THR A 64 1.455 2.463 11.831 1.00 0.00 O ATOM 933 CB THR A 64 -0.286 4.810 10.799 1.00 0.00 C ATOM 934 OG1 THR A 64 -1.628 4.405 11.009 1.00 0.00 O ATOM 935 CG2 THR A 64 -0.307 6.142 10.080 1.00 0.00 C ATOM 0 H THR A 64 -1.169 3.558 8.771 1.00 0.00 H new ATOM 0 HA THR A 64 1.492 4.111 9.823 1.00 0.00 H new ATOM 0 HB THR A 64 0.235 4.936 11.748 1.00 0.00 H new ATOM 0 HG1 THR A 64 -2.109 5.106 11.496 1.00 0.00 H new ATOM 0 HG21 THR A 64 -0.875 6.863 10.667 1.00 0.00 H new ATOM 0 HG22 THR A 64 0.714 6.502 9.952 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.775 6.021 9.103 1.00 0.00 H new ATOM 943 N GLU A 65 -0.105 1.445 10.578 1.00 0.00 N ATOM 944 CA GLU A 65 -0.024 0.191 11.313 1.00 0.00 C ATOM 945 C GLU A 65 0.790 -0.811 10.511 1.00 0.00 C ATOM 946 O GLU A 65 0.684 -0.860 9.286 1.00 0.00 O ATOM 947 CB GLU A 65 -1.424 -0.361 11.585 1.00 0.00 C ATOM 948 CG GLU A 65 -2.235 0.484 12.555 1.00 0.00 C ATOM 949 CD GLU A 65 -3.039 -0.357 13.527 1.00 0.00 C ATOM 950 OE1 GLU A 65 -3.992 -1.031 13.083 1.00 0.00 O ATOM 951 OE2 GLU A 65 -2.715 -0.344 14.734 1.00 0.00 O ATOM 0 H GLU A 65 -0.778 1.444 9.812 1.00 0.00 H new ATOM 0 HA GLU A 65 0.464 0.369 12.271 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -1.965 -0.436 10.642 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.336 -1.372 11.983 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -1.563 1.136 13.113 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -2.910 1.129 11.993 1.00 0.00 H new ATOM 958 N PRO A 66 1.627 -1.617 11.175 1.00 0.00 N ATOM 959 CA PRO A 66 2.458 -2.595 10.478 1.00 0.00 C ATOM 960 C PRO A 66 1.622 -3.528 9.610 1.00 0.00 C ATOM 961 O PRO A 66 0.714 -4.202 10.094 1.00 0.00 O ATOM 962 CB PRO A 66 3.150 -3.361 11.609 1.00 0.00 C ATOM 963 CG PRO A 66 3.101 -2.441 12.784 1.00 0.00 C ATOM 964 CD PRO A 66 1.843 -1.630 12.630 1.00 0.00 C ATOM 0 HA PRO A 66 3.164 -2.126 9.793 1.00 0.00 H new ATOM 0 HB2 PRO A 66 2.638 -4.300 11.821 1.00 0.00 H new ATOM 0 HB3 PRO A 66 4.178 -3.611 11.346 1.00 0.00 H new ATOM 0 HG2 PRO A 66 3.090 -3.003 13.718 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.979 -1.796 12.810 1.00 0.00 H new ATOM 0 HD2 PRO A 66 1.004 -2.084 13.157 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.962 -0.622 13.028 1.00 0.00 H new ATOM 972 N GLU A 67 1.937 -3.552 8.319 1.00 0.00 N ATOM 973 CA GLU A 67 1.225 -4.386 7.363 1.00 0.00 C ATOM 974 C GLU A 67 2.193 -5.281 6.597 1.00 0.00 C ATOM 975 O GLU A 67 3.407 -5.086 6.646 1.00 0.00 O ATOM 976 CB GLU A 67 0.431 -3.517 6.383 1.00 0.00 C ATOM 977 CG GLU A 67 -0.645 -2.674 7.045 1.00 0.00 C ATOM 978 CD GLU A 67 -1.497 -1.924 6.040 1.00 0.00 C ATOM 979 OE1 GLU A 67 -1.183 -1.986 4.833 1.00 0.00 O ATOM 980 OE2 GLU A 67 -2.477 -1.272 6.460 1.00 0.00 O ATOM 0 H GLU A 67 2.689 -2.997 7.910 1.00 0.00 H new ATOM 0 HA GLU A 67 0.532 -5.019 7.918 1.00 0.00 H new ATOM 0 HB2 GLU A 67 1.121 -2.859 5.854 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -0.033 -4.160 5.635 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -1.284 -3.317 7.650 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -0.177 -1.961 7.723 1.00 0.00 H new ATOM 987 N ARG A 68 1.647 -6.270 5.903 1.00 0.00 N ATOM 988 CA ARG A 68 2.454 -7.211 5.136 1.00 0.00 C ATOM 989 C ARG A 68 3.100 -6.551 3.919 1.00 0.00 C ATOM 990 O ARG A 68 2.469 -5.786 3.189 1.00 0.00 O ATOM 991 CB ARG A 68 1.593 -8.395 4.704 1.00 0.00 C ATOM 992 CG ARG A 68 0.387 -7.999 3.869 1.00 0.00 C ATOM 993 CD ARG A 68 -0.573 -9.162 3.690 1.00 0.00 C ATOM 994 NE ARG A 68 -1.293 -9.470 4.923 1.00 0.00 N ATOM 995 CZ ARG A 68 -2.203 -10.432 5.023 1.00 0.00 C ATOM 996 NH1 ARG A 68 -2.492 -11.186 3.971 1.00 0.00 N ATOM 997 NH2 ARG A 68 -2.822 -10.644 6.176 1.00 0.00 N ATOM 0 H ARG A 68 0.643 -6.443 5.855 1.00 0.00 H new ATOM 0 HA ARG A 68 3.261 -7.562 5.779 1.00 0.00 H new ATOM 0 HB2 ARG A 68 2.207 -9.091 4.132 1.00 0.00 H new ATOM 0 HB3 ARG A 68 1.251 -8.927 5.591 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -0.131 -7.168 4.348 1.00 0.00 H new ATOM 0 HG3 ARG A 68 0.719 -7.647 2.892 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -1.288 -8.924 2.902 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -0.020 -10.042 3.363 1.00 0.00 H new ATOM 0 HE ARG A 68 -1.085 -8.915 5.753 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -2.015 -11.027 3.083 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -3.191 -11.924 4.049 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -2.600 -10.068 6.988 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -3.521 -11.383 6.251 1.00 0.00 H new ATOM 1011 N VAL A 69 4.369 -6.887 3.713 1.00 0.00 N ATOM 1012 CA VAL A 69 5.157 -6.381 2.593 1.00 0.00 C ATOM 1013 C VAL A 69 6.133 -7.446 2.120 1.00 0.00 C ATOM 1014 O VAL A 69 6.184 -8.541 2.679 1.00 0.00 O ATOM 1015 CB VAL A 69 5.962 -5.129 2.976 1.00 0.00 C ATOM 1016 CG1 VAL A 69 5.030 -3.985 3.341 1.00 0.00 C ATOM 1017 CG2 VAL A 69 6.931 -5.447 4.108 1.00 0.00 C ATOM 0 H VAL A 69 4.884 -7.523 4.322 1.00 0.00 H new ATOM 0 HA VAL A 69 4.454 -6.120 1.802 1.00 0.00 H new ATOM 0 HB VAL A 69 6.550 -4.811 2.115 1.00 0.00 H new ATOM 0 HG11 VAL A 69 5.619 -3.108 3.609 1.00 0.00 H new ATOM 0 HG12 VAL A 69 4.393 -3.748 2.488 1.00 0.00 H new ATOM 0 HG13 VAL A 69 4.409 -4.278 4.187 1.00 0.00 H new ATOM 0 HG21 VAL A 69 7.494 -4.550 4.368 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.373 -5.790 4.979 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.621 -6.228 3.788 1.00 0.00 H new ATOM 1027 N CYS A 70 6.928 -7.117 1.109 1.00 0.00 N ATOM 1028 CA CYS A 70 7.923 -8.040 0.592 1.00 0.00 C ATOM 1029 C CYS A 70 9.278 -7.729 1.216 1.00 0.00 C ATOM 1030 O CYS A 70 9.357 -6.998 2.202 1.00 0.00 O ATOM 1031 CB CYS A 70 7.999 -7.972 -0.935 1.00 0.00 C ATOM 1032 SG CYS A 70 9.066 -6.666 -1.578 1.00 0.00 S ATOM 0 H CYS A 70 6.901 -6.216 0.632 1.00 0.00 H new ATOM 0 HA CYS A 70 7.631 -9.056 0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.355 -8.931 -1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 70 6.993 -7.828 -1.329 1.00 0.00 H new ATOM 0 HG CYS A 70 8.395 -5.555 -1.653 1.00 0.00 H new ATOM 1038 N ASP A 71 10.338 -8.294 0.660 1.00 0.00 N ATOM 1039 CA ASP A 71 11.675 -8.067 1.204 1.00 0.00 C ATOM 1040 C ASP A 71 12.250 -6.705 0.801 1.00 0.00 C ATOM 1041 O ASP A 71 12.862 -6.023 1.623 1.00 0.00 O ATOM 1042 CB ASP A 71 12.628 -9.188 0.786 1.00 0.00 C ATOM 1043 CG ASP A 71 12.207 -10.540 1.330 1.00 0.00 C ATOM 1044 OD1 ASP A 71 11.322 -10.577 2.209 1.00 0.00 O ATOM 1045 OD2 ASP A 71 12.762 -11.561 0.874 1.00 0.00 O ATOM 0 H ASP A 71 10.305 -8.905 -0.156 1.00 0.00 H new ATOM 0 HA ASP A 71 11.576 -8.068 2.289 1.00 0.00 H new ATOM 0 HB2 ASP A 71 12.673 -9.236 -0.302 1.00 0.00 H new ATOM 0 HB3 ASP A 71 13.633 -8.956 1.137 1.00 0.00 H new ATOM 1050 N ALA A 72 12.071 -6.314 -0.454 1.00 0.00 N ATOM 1051 CA ALA A 72 12.599 -5.034 -0.932 1.00 0.00 C ATOM 1052 C ALA A 72 11.871 -3.847 -0.307 1.00 0.00 C ATOM 1053 O ALA A 72 12.501 -2.889 0.141 1.00 0.00 O ATOM 1054 CB ALA A 72 12.517 -4.964 -2.448 1.00 0.00 C ATOM 0 H ALA A 72 11.569 -6.856 -1.157 1.00 0.00 H new ATOM 0 HA ALA A 72 13.643 -4.975 -0.625 1.00 0.00 H new ATOM 0 HB1 ALA A 72 12.913 -4.008 -2.790 1.00 0.00 H new ATOM 0 HB2 ALA A 72 13.102 -5.775 -2.882 1.00 0.00 H new ATOM 0 HB3 ALA A 72 11.477 -5.059 -2.761 1.00 0.00 H new ATOM 1060 N CYS A 73 10.548 -3.917 -0.276 1.00 0.00 N ATOM 1061 CA CYS A 73 9.741 -2.848 0.297 1.00 0.00 C ATOM 1062 C CYS A 73 10.016 -2.715 1.786 1.00 0.00 C ATOM 1063 O CYS A 73 10.146 -1.606 2.304 1.00 0.00 O ATOM 1064 CB CYS A 73 8.259 -3.123 0.058 1.00 0.00 C ATOM 1065 SG CYS A 73 7.859 -3.462 -1.670 1.00 0.00 S ATOM 0 H CYS A 73 10.010 -4.703 -0.641 1.00 0.00 H new ATOM 0 HA CYS A 73 10.009 -1.911 -0.190 1.00 0.00 H new ATOM 0 HB2 CYS A 73 7.953 -3.973 0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 73 7.679 -2.264 0.395 1.00 0.00 H new ATOM 0 HG CYS A 73 8.687 -2.822 -2.441 1.00 0.00 H new ATOM 1071 N TYR A 74 10.133 -3.842 2.468 1.00 0.00 N ATOM 1072 CA TYR A 74 10.425 -3.822 3.889 1.00 0.00 C ATOM 1073 C TYR A 74 11.709 -3.038 4.119 1.00 0.00 C ATOM 1074 O TYR A 74 11.822 -2.275 5.076 1.00 0.00 O ATOM 1075 CB TYR A 74 10.567 -5.247 4.434 1.00 0.00 C ATOM 1076 CG TYR A 74 10.826 -5.305 5.924 1.00 0.00 C ATOM 1077 CD1 TYR A 74 9.777 -5.298 6.835 1.00 0.00 C ATOM 1078 CD2 TYR A 74 12.123 -5.367 6.419 1.00 0.00 C ATOM 1079 CE1 TYR A 74 10.013 -5.352 8.196 1.00 0.00 C ATOM 1080 CE2 TYR A 74 12.368 -5.421 7.776 1.00 0.00 C ATOM 1081 CZ TYR A 74 11.310 -5.413 8.661 1.00 0.00 C ATOM 1082 OH TYR A 74 11.552 -5.467 10.014 1.00 0.00 O ATOM 0 H TYR A 74 10.031 -4.773 2.064 1.00 0.00 H new ATOM 0 HA TYR A 74 9.602 -3.342 4.418 1.00 0.00 H new ATOM 0 HB2 TYR A 74 9.657 -5.805 4.210 1.00 0.00 H new ATOM 0 HB3 TYR A 74 11.383 -5.746 3.912 1.00 0.00 H new ATOM 0 HD1 TYR A 74 8.760 -5.250 6.474 1.00 0.00 H new ATOM 0 HD2 TYR A 74 12.954 -5.373 5.729 1.00 0.00 H new ATOM 0 HE1 TYR A 74 9.187 -5.346 8.891 1.00 0.00 H new ATOM 0 HE2 TYR A 74 13.383 -5.469 8.143 1.00 0.00 H new ATOM 0 HH TYR A 74 12.518 -5.507 10.172 1.00 0.00 H new ATOM 1092 N LEU A 75 12.669 -3.237 3.221 1.00 0.00 N ATOM 1093 CA LEU A 75 13.960 -2.560 3.298 1.00 0.00 C ATOM 1094 C LEU A 75 13.866 -1.081 2.929 1.00 0.00 C ATOM 1095 O LEU A 75 14.298 -0.214 3.688 1.00 0.00 O ATOM 1096 CB LEU A 75 14.963 -3.251 2.379 1.00 0.00 C ATOM 1097 CG LEU A 75 15.617 -4.504 2.962 1.00 0.00 C ATOM 1098 CD1 LEU A 75 16.291 -5.312 1.864 1.00 0.00 C ATOM 1099 CD2 LEU A 75 16.622 -4.125 4.040 1.00 0.00 C ATOM 0 H LEU A 75 12.576 -3.867 2.425 1.00 0.00 H new ATOM 0 HA LEU A 75 14.293 -2.620 4.334 1.00 0.00 H new ATOM 0 HB2 LEU A 75 14.457 -3.521 1.452 1.00 0.00 H new ATOM 0 HB3 LEU A 75 15.746 -2.538 2.119 1.00 0.00 H new ATOM 0 HG LEU A 75 14.841 -5.121 3.415 1.00 0.00 H new ATOM 0 HD11 LEU A 75 16.751 -6.200 2.296 1.00 0.00 H new ATOM 0 HD12 LEU A 75 15.548 -5.612 1.125 1.00 0.00 H new ATOM 0 HD13 LEU A 75 17.057 -4.704 1.383 1.00 0.00 H new ATOM 0 HD21 LEU A 75 17.079 -5.028 4.445 1.00 0.00 H new ATOM 0 HD22 LEU A 75 17.395 -3.489 3.609 1.00 0.00 H new ATOM 0 HD23 LEU A 75 16.113 -3.586 4.839 1.00 0.00 H new ATOM 1111 N ALA A 76 13.322 -0.796 1.747 1.00 0.00 N ATOM 1112 CA ALA A 76 13.205 0.583 1.283 1.00 0.00 C ATOM 1113 C ALA A 76 12.607 1.457 2.370 1.00 0.00 C ATOM 1114 O ALA A 76 13.145 2.516 2.693 1.00 0.00 O ATOM 1115 CB ALA A 76 12.378 0.654 0.007 1.00 0.00 C ATOM 0 H ALA A 76 12.959 -1.495 1.099 1.00 0.00 H new ATOM 0 HA ALA A 76 14.203 0.958 1.055 1.00 0.00 H new ATOM 0 HB1 ALA A 76 12.304 1.691 -0.321 1.00 0.00 H new ATOM 0 HB2 ALA A 76 12.858 0.061 -0.771 1.00 0.00 H new ATOM 0 HB3 ALA A 76 11.379 0.261 0.198 1.00 0.00 H new ATOM 1121 N LEU A 77 11.517 0.997 2.965 1.00 0.00 N ATOM 1122 CA LEU A 77 10.893 1.737 4.048 1.00 0.00 C ATOM 1123 C LEU A 77 11.843 1.746 5.236 1.00 0.00 C ATOM 1124 O LEU A 77 12.018 2.756 5.917 1.00 0.00 O ATOM 1125 CB LEU A 77 9.560 1.100 4.430 1.00 0.00 C ATOM 1126 CG LEU A 77 8.505 1.095 3.321 1.00 0.00 C ATOM 1127 CD1 LEU A 77 7.319 0.237 3.724 1.00 0.00 C ATOM 1128 CD2 LEU A 77 8.053 2.516 3.000 1.00 0.00 C ATOM 0 H LEU A 77 11.051 0.124 2.719 1.00 0.00 H new ATOM 0 HA LEU A 77 10.692 2.760 3.731 1.00 0.00 H new ATOM 0 HB2 LEU A 77 9.742 0.072 4.743 1.00 0.00 H new ATOM 0 HB3 LEU A 77 9.156 1.629 5.293 1.00 0.00 H new ATOM 0 HG LEU A 77 8.952 0.669 2.423 1.00 0.00 H new ATOM 0 HD11 LEU A 77 6.577 0.243 2.925 1.00 0.00 H new ATOM 0 HD12 LEU A 77 7.653 -0.785 3.901 1.00 0.00 H new ATOM 0 HD13 LEU A 77 6.874 0.636 4.635 1.00 0.00 H new ATOM 0 HD21 LEU A 77 7.303 2.489 2.209 1.00 0.00 H new ATOM 0 HD22 LEU A 77 7.623 2.971 3.892 1.00 0.00 H new ATOM 0 HD23 LEU A 77 8.909 3.104 2.669 1.00 0.00 H new ATOM 1140 N ARG A 78 12.462 0.592 5.454 1.00 0.00 N ATOM 1141 CA ARG A 78 13.422 0.399 6.532 1.00 0.00 C ATOM 1142 C ARG A 78 14.566 1.404 6.440 1.00 0.00 C ATOM 1143 O ARG A 78 15.267 1.649 7.422 1.00 0.00 O ATOM 1144 CB ARG A 78 13.987 -1.023 6.466 1.00 0.00 C ATOM 1145 CG ARG A 78 14.896 -1.386 7.623 1.00 0.00 C ATOM 1146 CD ARG A 78 15.644 -2.680 7.347 1.00 0.00 C ATOM 1147 NE ARG A 78 16.415 -3.131 8.502 1.00 0.00 N ATOM 1148 CZ ARG A 78 17.279 -4.140 8.456 1.00 0.00 C ATOM 1149 NH1 ARG A 78 17.474 -4.795 7.319 1.00 0.00 N ATOM 1150 NH2 ARG A 78 17.946 -4.496 9.543 1.00 0.00 N ATOM 0 H ARG A 78 12.311 -0.240 4.884 1.00 0.00 H new ATOM 0 HA ARG A 78 12.906 0.553 7.480 1.00 0.00 H new ATOM 0 HB2 ARG A 78 13.158 -1.730 6.435 1.00 0.00 H new ATOM 0 HB3 ARG A 78 14.540 -1.139 5.534 1.00 0.00 H new ATOM 0 HG2 ARG A 78 15.609 -0.580 7.796 1.00 0.00 H new ATOM 0 HG3 ARG A 78 14.306 -1.491 8.534 1.00 0.00 H new ATOM 0 HD2 ARG A 78 14.932 -3.455 7.063 1.00 0.00 H new ATOM 0 HD3 ARG A 78 16.314 -2.536 6.499 1.00 0.00 H new ATOM 0 HE ARG A 78 16.284 -2.647 9.390 1.00 0.00 H new ATOM 0 HH11 ARG A 78 16.961 -4.524 6.480 1.00 0.00 H new ATOM 0 HH12 ARG A 78 18.137 -5.569 7.284 1.00 0.00 H new ATOM 0 HH21 ARG A 78 17.798 -3.995 10.419 1.00 0.00 H new ATOM 0 HH22 ARG A 78 18.608 -5.271 9.504 1.00 0.00 H new ATOM 1164 N SER A 79 14.749 1.990 5.261 1.00 0.00 N ATOM 1165 CA SER A 79 15.810 2.970 5.066 1.00 0.00 C ATOM 1166 C SER A 79 15.650 4.137 6.034 1.00 0.00 C ATOM 1167 O SER A 79 16.632 4.662 6.558 1.00 0.00 O ATOM 1168 CB SER A 79 15.799 3.486 3.626 1.00 0.00 C ATOM 1169 OG SER A 79 16.963 4.244 3.348 1.00 0.00 O ATOM 0 H SER A 79 14.182 1.805 4.434 1.00 0.00 H new ATOM 0 HA SER A 79 16.764 2.481 5.262 1.00 0.00 H new ATOM 0 HB2 SER A 79 15.735 2.645 2.935 1.00 0.00 H new ATOM 0 HB3 SER A 79 14.913 4.100 3.463 1.00 0.00 H new ATOM 0 HG SER A 79 16.933 4.561 2.421 1.00 0.00 H new ATOM 1175 N SER A 80 14.403 4.536 6.269 1.00 0.00 N ATOM 1176 CA SER A 80 14.113 5.639 7.177 1.00 0.00 C ATOM 1177 C SER A 80 14.203 5.181 8.629 1.00 0.00 C ATOM 1178 O SER A 80 14.100 3.989 8.920 1.00 0.00 O ATOM 1179 CB SER A 80 12.721 6.210 6.892 1.00 0.00 C ATOM 1180 OG SER A 80 11.706 5.354 7.387 1.00 0.00 O ATOM 0 H SER A 80 13.579 4.112 5.843 1.00 0.00 H new ATOM 0 HA SER A 80 14.856 6.420 7.014 1.00 0.00 H new ATOM 0 HB2 SER A 80 12.627 7.194 7.352 1.00 0.00 H new ATOM 0 HB3 SER A 80 12.594 6.347 5.818 1.00 0.00 H new ATOM 0 HG SER A 80 11.762 4.486 6.936 1.00 0.00 H new ATOM 1186 N ASN A 81 14.395 6.132 9.538 1.00 0.00 N ATOM 1187 CA ASN A 81 14.499 5.819 10.958 1.00 0.00 C ATOM 1188 C ASN A 81 13.155 5.996 11.657 1.00 0.00 C ATOM 1189 O ASN A 81 12.558 7.072 11.613 1.00 0.00 O ATOM 1190 CB ASN A 81 15.552 6.708 11.623 1.00 0.00 C ATOM 1191 CG ASN A 81 15.947 6.206 12.998 1.00 0.00 C ATOM 1192 OD1 ASN A 81 15.645 5.072 13.369 1.00 0.00 O ATOM 1193 ND2 ASN A 81 16.628 7.051 13.763 1.00 0.00 N ATOM 0 H ASN A 81 14.482 7.124 9.317 1.00 0.00 H new ATOM 0 HA ASN A 81 14.801 4.776 11.051 1.00 0.00 H new ATOM 0 HB2 ASN A 81 16.437 6.755 10.988 1.00 0.00 H new ATOM 0 HB3 ASN A 81 15.165 7.724 11.707 1.00 0.00 H new ATOM 0 HD21 ASN A 81 16.922 6.769 14.698 1.00 0.00 H new ATOM 0 HD22 ASN A 81 16.857 7.982 13.416 1.00 0.00 H new ATOM 1200 N MET A 82 12.685 4.933 12.303 1.00 0.00 N ATOM 1201 CA MET A 82 11.412 4.975 13.011 1.00 0.00 C ATOM 1202 C MET A 82 11.589 5.557 14.410 1.00 0.00 C ATOM 1203 O MET A 82 12.439 5.107 15.178 1.00 0.00 O ATOM 1204 CB MET A 82 10.808 3.572 13.100 1.00 0.00 C ATOM 1205 CG MET A 82 10.430 2.984 11.749 1.00 0.00 C ATOM 1206 SD MET A 82 9.564 1.408 11.893 1.00 0.00 S ATOM 1207 CE MET A 82 7.963 1.949 12.486 1.00 0.00 C ATOM 0 H MET A 82 13.166 4.035 12.350 1.00 0.00 H new ATOM 0 HA MET A 82 10.733 5.619 12.452 1.00 0.00 H new ATOM 0 HB2 MET A 82 11.522 2.909 13.588 1.00 0.00 H new ATOM 0 HB3 MET A 82 9.921 3.607 13.732 1.00 0.00 H new ATOM 0 HG2 MET A 82 9.799 3.693 11.213 1.00 0.00 H new ATOM 0 HG3 MET A 82 11.332 2.845 11.153 1.00 0.00 H new ATOM 0 HE1 MET A 82 7.241 1.141 12.372 1.00 0.00 H new ATOM 0 HE2 MET A 82 8.038 2.223 13.538 1.00 0.00 H new ATOM 0 HE3 MET A 82 7.634 2.813 11.909 1.00 0.00 H new ATOM 1217 N ALA A 83 10.781 6.563 14.733 1.00 0.00 N ATOM 1218 CA ALA A 83 10.848 7.210 16.038 1.00 0.00 C ATOM 1219 C ALA A 83 10.505 6.231 17.156 1.00 0.00 C ATOM 1220 O ALA A 83 9.663 5.349 16.985 1.00 0.00 O ATOM 1221 CB ALA A 83 9.917 8.411 16.079 1.00 0.00 C ATOM 0 H ALA A 83 10.072 6.947 14.108 1.00 0.00 H new ATOM 0 HA ALA A 83 11.871 7.552 16.194 1.00 0.00 H new ATOM 0 HB1 ALA A 83 9.977 8.885 17.059 1.00 0.00 H new ATOM 0 HB2 ALA A 83 10.212 9.127 15.312 1.00 0.00 H new ATOM 0 HB3 ALA A 83 8.893 8.084 15.896 1.00 0.00 H new ATOM 1227 N GLY A 84 11.163 6.394 18.298 1.00 0.00 N ATOM 1228 CA GLY A 84 10.917 5.517 19.427 1.00 0.00 C ATOM 1229 C GLY A 84 12.200 5.011 20.057 1.00 0.00 C ATOM 1230 O GLY A 84 13.237 5.693 19.917 1.00 0.00 O ATOM 1231 OXT GLY A 84 12.168 3.935 20.688 1.00 0.00 O ATOM 0 H GLY A 84 11.863 7.118 18.462 1.00 0.00 H new ATOM 0 HA2 GLY A 84 10.333 6.050 20.177 1.00 0.00 H new ATOM 0 HA3 GLY A 84 10.317 4.668 19.100 1.00 0.00 H new TER 1235 GLY A 84