USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 336 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 37 THR OG1 : rot 12:sc= 0.78 USER MOD Set 1.2: A 43 HIS : no HE2:sc= -12.8! C(o=-12!,f=-12!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -11.1! C(o=-17!,f=-18!) USER MOD Set 2.2: A 36 TYR OH : rot 131:sc= -6.2! USER MOD Set 3.1: A 32 CYS SG : rot -57:sc= -4.72! USER MOD Set 3.2: A 41 CYS SG : rot 20:sc= -6.95! USER MOD Set 4.1: A 6 CYS SG : rot 125:sc= -0.27! USER MOD Set 4.2: A 11 ASN : amide:sc= -0.792 K(o=-3,f=-6.6!) USER MOD Set 4.3: A 14 CYS SG : rot 33:sc= -0.215! USER MOD Set 4.4: A 19 CYS SG : rot -126:sc= -0.0569! USER MOD Set 4.5: A 28 ASN : amide:sc= -0.061 X(o=-3,f=-3.3) USER MOD Set 4.6: A 30 CYS SG : rot -122:sc= -1.6! USER MOD Single : A 1 VAL N :NH3+ -154:sc= -0.151 (180deg=-1.15) USER MOD Single : A 2 SER OG : rot 180:sc=-0.00334 USER MOD Single : A 4 THR OG1 : rot 131:sc= 1.4 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= -0.0413 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.0278 USER MOD Single : A 25 MET CE :methyl 169:sc= 0 (180deg=-0.0945) USER MOD Single : A 26 SER OG : rot -62:sc= 1.05 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -9.963 13.068 -4.874 1.00 0.00 N ATOM 2 CA VAL A 1 -9.245 12.332 -3.793 1.00 0.00 C ATOM 3 C VAL A 1 -7.783 12.780 -3.728 1.00 0.00 C ATOM 4 O VAL A 1 -6.958 12.361 -4.516 1.00 0.00 O ATOM 5 CB VAL A 1 -9.335 10.858 -4.192 1.00 0.00 C ATOM 6 CG1 VAL A 1 -8.545 10.009 -3.194 1.00 0.00 C ATOM 7 CG2 VAL A 1 -10.800 10.419 -4.186 1.00 0.00 C ATOM 0 H1 VAL A 1 -10.978 13.112 -4.649 1.00 0.00 H new ATOM 0 H2 VAL A 1 -9.583 14.033 -4.948 1.00 0.00 H new ATOM 0 H3 VAL A 1 -9.830 12.573 -5.779 1.00 0.00 H new ATOM 0 HA VAL A 1 -9.678 12.517 -2.810 1.00 0.00 H new ATOM 0 HB VAL A 1 -8.918 10.726 -5.190 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -8.609 8.959 -3.479 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.501 10.322 -3.196 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -8.961 10.140 -2.195 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -10.866 9.369 -4.470 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -11.215 10.552 -3.187 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -11.364 11.023 -4.897 1.00 0.00 H new ATOM 19 N SER A 2 -7.453 13.631 -2.794 1.00 0.00 N ATOM 20 CA SER A 2 -6.045 14.104 -2.681 1.00 0.00 C ATOM 21 C SER A 2 -5.191 13.057 -1.959 1.00 0.00 C ATOM 22 O SER A 2 -4.981 13.128 -0.765 1.00 0.00 O ATOM 23 CB SER A 2 -6.122 15.391 -1.862 1.00 0.00 C ATOM 24 OG SER A 2 -4.810 15.783 -1.478 1.00 0.00 O ATOM 0 H SER A 2 -8.098 14.018 -2.105 1.00 0.00 H new ATOM 0 HA SER A 2 -5.587 14.270 -3.656 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.593 16.181 -2.447 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.741 15.237 -0.978 1.00 0.00 H new ATOM 0 HG SER A 2 -4.856 16.610 -0.954 1.00 0.00 H new ATOM 30 N ILE A 3 -4.699 12.085 -2.678 1.00 0.00 N ATOM 31 CA ILE A 3 -3.858 11.033 -2.036 1.00 0.00 C ATOM 32 C ILE A 3 -2.431 11.549 -1.836 1.00 0.00 C ATOM 33 O ILE A 3 -1.943 12.364 -2.593 1.00 0.00 O ATOM 34 CB ILE A 3 -3.869 9.864 -3.020 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.090 8.693 -2.422 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.211 10.293 -4.333 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.025 7.496 -2.244 1.00 0.00 C ATOM 0 H ILE A 3 -4.843 11.973 -3.682 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.234 10.745 -1.054 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.898 9.561 -3.212 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.259 8.425 -3.074 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.662 8.980 -1.461 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.219 9.458 -5.034 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.763 11.131 -4.760 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.182 10.596 -4.142 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.470 6.661 -1.818 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.841 7.768 -1.575 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.431 7.205 -3.212 1.00 0.00 H new ATOM 49 N THR A 4 -1.759 11.084 -0.819 1.00 0.00 N ATOM 50 CA THR A 4 -0.365 11.550 -0.572 1.00 0.00 C ATOM 51 C THR A 4 0.608 10.370 -0.641 1.00 0.00 C ATOM 52 O THR A 4 0.217 9.224 -0.534 1.00 0.00 O ATOM 53 CB THR A 4 -0.389 12.143 0.837 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.706 12.578 1.144 1.00 0.00 O ATOM 55 CG2 THR A 4 0.573 13.331 0.910 1.00 0.00 C ATOM 0 H THR A 4 -2.114 10.402 -0.149 1.00 0.00 H new ATOM 0 HA THR A 4 -0.035 12.277 -1.315 1.00 0.00 H new ATOM 0 HB THR A 4 -0.080 11.384 1.556 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.969 12.231 2.022 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.555 13.753 1.915 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.583 12.996 0.675 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.267 14.092 0.192 1.00 0.00 H new ATOM 63 N LYS A 5 1.872 10.642 -0.820 1.00 0.00 N ATOM 64 CA LYS A 5 2.870 9.537 -0.895 1.00 0.00 C ATOM 65 C LYS A 5 3.764 9.547 0.347 1.00 0.00 C ATOM 66 O LYS A 5 3.793 10.504 1.096 1.00 0.00 O ATOM 67 CB LYS A 5 3.693 9.830 -2.151 1.00 0.00 C ATOM 68 CG LYS A 5 3.291 8.860 -3.264 1.00 0.00 C ATOM 69 CD LYS A 5 4.532 8.447 -4.055 1.00 0.00 C ATOM 70 CE LYS A 5 4.572 9.209 -5.381 1.00 0.00 C ATOM 71 NZ LYS A 5 5.943 8.980 -5.913 1.00 0.00 N ATOM 0 H LYS A 5 2.257 11.582 -0.918 1.00 0.00 H new ATOM 0 HA LYS A 5 2.397 8.556 -0.938 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.529 10.858 -2.474 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.756 9.730 -1.933 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.809 7.980 -2.837 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.565 9.331 -3.926 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.431 8.657 -3.476 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.516 7.373 -4.241 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.814 8.840 -6.072 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.378 10.271 -5.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.049 9.472 -6.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.643 9.347 -5.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.096 7.961 -6.051 1.00 0.00 H new ATOM 85 N CYS A 6 4.495 8.489 0.572 1.00 0.00 N ATOM 86 CA CYS A 6 5.386 8.438 1.765 1.00 0.00 C ATOM 87 C CYS A 6 6.854 8.434 1.329 1.00 0.00 C ATOM 88 O CYS A 6 7.194 8.896 0.258 1.00 0.00 O ATOM 89 CB CYS A 6 5.030 7.128 2.467 1.00 0.00 C ATOM 90 SG CYS A 6 3.304 7.188 3.013 1.00 0.00 S ATOM 0 H CYS A 6 4.513 7.658 -0.019 1.00 0.00 H new ATOM 0 HA CYS A 6 5.253 9.300 2.419 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.180 6.287 1.790 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.688 6.970 3.321 1.00 0.00 H new ATOM 0 HG CYS A 6 2.662 6.164 2.535 1.00 0.00 H new ATOM 95 N SER A 7 7.726 7.917 2.151 1.00 0.00 N ATOM 96 CA SER A 7 9.170 7.885 1.779 1.00 0.00 C ATOM 97 C SER A 7 9.774 6.519 2.111 1.00 0.00 C ATOM 98 O SER A 7 9.068 5.555 2.334 1.00 0.00 O ATOM 99 CB SER A 7 9.822 8.978 2.625 1.00 0.00 C ATOM 100 OG SER A 7 8.922 10.070 2.754 1.00 0.00 O ATOM 0 H SER A 7 7.502 7.516 3.062 1.00 0.00 H new ATOM 0 HA SER A 7 9.323 8.048 0.712 1.00 0.00 H new ATOM 0 HB2 SER A 7 10.081 8.587 3.609 1.00 0.00 H new ATOM 0 HB3 SER A 7 10.750 9.310 2.159 1.00 0.00 H new ATOM 0 HG SER A 7 9.336 10.773 3.297 1.00 0.00 H new ATOM 106 N SER A 8 11.075 6.428 2.145 1.00 0.00 N ATOM 107 CA SER A 8 11.725 5.125 2.462 1.00 0.00 C ATOM 108 C SER A 8 11.842 4.947 3.979 1.00 0.00 C ATOM 109 O SER A 8 12.505 4.048 4.460 1.00 0.00 O ATOM 110 CB SER A 8 13.110 5.207 1.823 1.00 0.00 C ATOM 111 OG SER A 8 13.345 4.032 1.058 1.00 0.00 O ATOM 0 H SER A 8 11.717 7.201 1.967 1.00 0.00 H new ATOM 0 HA SER A 8 11.153 4.276 2.086 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.178 6.089 1.186 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.873 5.311 2.594 1.00 0.00 H new ATOM 0 HG SER A 8 14.232 4.082 0.645 1.00 0.00 H new ATOM 117 N ASP A 9 11.205 5.798 4.736 1.00 0.00 N ATOM 118 CA ASP A 9 11.281 5.677 6.220 1.00 0.00 C ATOM 119 C ASP A 9 9.875 5.546 6.812 1.00 0.00 C ATOM 120 O ASP A 9 9.659 5.780 7.985 1.00 0.00 O ATOM 121 CB ASP A 9 11.941 6.974 6.690 1.00 0.00 C ATOM 122 CG ASP A 9 12.552 6.763 8.075 1.00 0.00 C ATOM 123 OD1 ASP A 9 13.329 5.834 8.224 1.00 0.00 O ATOM 124 OD2 ASP A 9 12.233 7.535 8.966 1.00 0.00 O ATOM 0 H ASP A 9 10.636 6.571 4.392 1.00 0.00 H new ATOM 0 HA ASP A 9 11.842 4.797 6.534 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.713 7.279 5.983 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.205 7.777 6.724 1.00 0.00 H new ATOM 129 N MET A 10 8.916 5.175 6.007 1.00 0.00 N ATOM 130 CA MET A 10 7.524 5.031 6.522 1.00 0.00 C ATOM 131 C MET A 10 6.878 3.766 5.951 1.00 0.00 C ATOM 132 O MET A 10 5.670 3.652 5.883 1.00 0.00 O ATOM 133 CB MET A 10 6.790 6.278 6.031 1.00 0.00 C ATOM 134 CG MET A 10 5.736 6.690 7.060 1.00 0.00 C ATOM 135 SD MET A 10 4.090 6.581 6.314 1.00 0.00 S ATOM 136 CE MET A 10 3.162 7.247 7.717 1.00 0.00 C ATOM 0 H MET A 10 9.036 4.966 5.016 1.00 0.00 H new ATOM 0 HA MET A 10 7.491 4.941 7.608 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.498 7.092 5.875 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.316 6.079 5.070 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.794 6.043 7.935 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.925 7.707 7.403 1.00 0.00 H new ATOM 0 HE1 MET A 10 2.100 7.271 7.472 1.00 0.00 H new ATOM 0 HE2 MET A 10 3.319 6.614 8.590 1.00 0.00 H new ATOM 0 HE3 MET A 10 3.507 8.258 7.935 1.00 0.00 H new ATOM 146 N ASN A 11 7.671 2.815 5.541 1.00 0.00 N ATOM 147 CA ASN A 11 7.099 1.560 4.975 1.00 0.00 C ATOM 148 C ASN A 11 7.248 0.412 5.977 1.00 0.00 C ATOM 149 O ASN A 11 7.996 -0.521 5.762 1.00 0.00 O ATOM 150 CB ASN A 11 7.919 1.281 3.715 1.00 0.00 C ATOM 151 CG ASN A 11 6.979 0.895 2.571 1.00 0.00 C ATOM 152 OD1 ASN A 11 6.422 -0.184 2.565 1.00 0.00 O ATOM 153 ND2 ASN A 11 6.778 1.739 1.596 1.00 0.00 N ATOM 0 H ASN A 11 8.690 2.852 5.573 1.00 0.00 H new ATOM 0 HA ASN A 11 6.036 1.655 4.755 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.498 2.163 3.442 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.631 0.477 3.902 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.153 1.492 0.829 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.246 2.645 1.601 1.00 0.00 H new ATOM 160 N GLY A 12 6.539 0.472 7.071 1.00 0.00 N ATOM 161 CA GLY A 12 6.638 -0.615 8.086 1.00 0.00 C ATOM 162 C GLY A 12 5.345 -1.430 8.087 1.00 0.00 C ATOM 163 O GLY A 12 4.813 -1.766 9.126 1.00 0.00 O ATOM 0 H GLY A 12 5.895 1.227 7.306 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.487 -1.260 7.862 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.813 -0.190 9.074 1.00 0.00 H new ATOM 167 N TYR A 13 4.834 -1.749 6.930 1.00 0.00 N ATOM 168 CA TYR A 13 3.572 -2.542 6.865 1.00 0.00 C ATOM 169 C TYR A 13 3.472 -3.267 5.521 1.00 0.00 C ATOM 170 O TYR A 13 3.376 -4.477 5.462 1.00 0.00 O ATOM 171 CB TYR A 13 2.452 -1.511 7.004 1.00 0.00 C ATOM 172 CG TYR A 13 1.128 -2.156 6.670 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.517 -3.017 7.589 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.511 -1.892 5.441 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.710 -3.614 7.280 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.717 -2.490 5.132 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.327 -3.351 6.052 1.00 0.00 C ATOM 178 OH TYR A 13 -2.537 -3.940 5.746 1.00 0.00 O ATOM 0 H TYR A 13 5.235 -1.496 6.027 1.00 0.00 H new ATOM 0 HA TYR A 13 3.522 -3.306 7.641 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.430 -1.117 8.020 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.636 -0.667 6.339 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.993 -3.221 8.537 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.982 -1.228 4.732 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.181 -4.278 7.990 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.193 -2.287 4.184 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.826 -3.650 4.856 1.00 0.00 H new ATOM 188 N CYS A 14 3.491 -2.536 4.441 1.00 0.00 N ATOM 189 CA CYS A 14 3.395 -3.184 3.102 1.00 0.00 C ATOM 190 C CYS A 14 4.793 -3.499 2.563 1.00 0.00 C ATOM 191 O CYS A 14 5.602 -2.617 2.354 1.00 0.00 O ATOM 192 CB CYS A 14 2.702 -2.153 2.212 1.00 0.00 C ATOM 193 SG CYS A 14 3.701 -0.644 2.149 1.00 0.00 S ATOM 0 H CYS A 14 3.569 -1.519 4.427 1.00 0.00 H new ATOM 0 HA CYS A 14 2.849 -4.126 3.140 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.567 -2.555 1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.709 -1.929 2.602 1.00 0.00 H new ATOM 0 HG CYS A 14 4.961 -0.955 2.219 1.00 0.00 H new ATOM 198 N LEU A 15 5.084 -4.750 2.331 1.00 0.00 N ATOM 199 CA LEU A 15 6.430 -5.115 1.801 1.00 0.00 C ATOM 200 C LEU A 15 6.415 -5.121 0.269 1.00 0.00 C ATOM 201 O LEU A 15 7.329 -4.642 -0.372 1.00 0.00 O ATOM 202 CB LEU A 15 6.711 -6.526 2.330 1.00 0.00 C ATOM 203 CG LEU A 15 6.514 -6.577 3.849 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.236 -7.802 4.412 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.087 -5.312 4.493 1.00 0.00 C ATOM 0 H LEU A 15 4.450 -5.534 2.485 1.00 0.00 H new ATOM 0 HA LEU A 15 7.193 -4.403 2.115 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.046 -7.242 1.847 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.731 -6.819 2.079 1.00 0.00 H new ATOM 0 HG LEU A 15 5.449 -6.641 4.070 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.098 -7.841 5.492 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.826 -8.705 3.961 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.300 -7.734 4.185 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.943 -5.356 5.573 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.152 -5.241 4.272 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.575 -4.437 4.094 1.00 0.00 H new ATOM 217 N HIS A 16 5.387 -5.669 -0.322 1.00 0.00 N ATOM 218 CA HIS A 16 5.318 -5.717 -1.812 1.00 0.00 C ATOM 219 C HIS A 16 4.202 -4.801 -2.318 1.00 0.00 C ATOM 220 O HIS A 16 3.130 -5.248 -2.674 1.00 0.00 O ATOM 221 CB HIS A 16 5.011 -7.180 -2.147 1.00 0.00 C ATOM 222 CG HIS A 16 5.836 -8.078 -1.266 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.489 -8.331 0.049 1.00 0.00 N ATOM 224 CD2 HIS A 16 7.003 -8.767 -1.486 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.428 -9.138 0.571 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.375 -9.437 -0.324 1.00 0.00 N ATOM 0 H HIS A 16 4.592 -6.086 0.162 1.00 0.00 H new ATOM 0 HA HIS A 16 6.242 -5.378 -2.281 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.950 -7.383 -2.001 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.232 -7.378 -3.196 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.549 -8.786 -2.418 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.419 -9.500 1.588 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.194 -10.029 -0.185 1.00 0.00 H new ATOM 234 N GLY A 17 4.448 -3.520 -2.351 1.00 0.00 N ATOM 235 CA GLY A 17 3.405 -2.571 -2.833 1.00 0.00 C ATOM 236 C GLY A 17 3.913 -1.136 -2.677 1.00 0.00 C ATOM 237 O GLY A 17 5.067 -0.906 -2.375 1.00 0.00 O ATOM 0 H GLY A 17 5.327 -3.089 -2.065 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.168 -2.773 -3.878 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.484 -2.706 -2.266 1.00 0.00 H new ATOM 241 N GLN A 18 3.062 -0.168 -2.882 1.00 0.00 N ATOM 242 CA GLN A 18 3.501 1.252 -2.747 1.00 0.00 C ATOM 243 C GLN A 18 2.782 1.922 -1.571 1.00 0.00 C ATOM 244 O GLN A 18 1.640 1.626 -1.280 1.00 0.00 O ATOM 245 CB GLN A 18 3.103 1.915 -4.065 1.00 0.00 C ATOM 246 CG GLN A 18 3.964 1.358 -5.200 1.00 0.00 C ATOM 247 CD GLN A 18 4.988 2.410 -5.628 1.00 0.00 C ATOM 248 OE1 GLN A 18 4.853 3.018 -6.671 1.00 0.00 O ATOM 249 NE2 GLN A 18 6.015 2.654 -4.860 1.00 0.00 N ATOM 0 H GLN A 18 2.083 -0.298 -3.137 1.00 0.00 H new ATOM 0 HA GLN A 18 4.570 1.336 -2.553 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.048 1.732 -4.272 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.232 2.995 -3.994 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.473 0.452 -4.873 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.335 1.082 -6.046 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.129 2.144 -3.984 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.703 3.355 -5.136 1.00 0.00 H new ATOM 258 N CYS A 19 3.442 2.825 -0.897 1.00 0.00 N ATOM 259 CA CYS A 19 2.795 3.517 0.257 1.00 0.00 C ATOM 260 C CYS A 19 1.964 4.702 -0.241 1.00 0.00 C ATOM 261 O CYS A 19 2.297 5.334 -1.223 1.00 0.00 O ATOM 262 CB CYS A 19 3.953 4.001 1.129 1.00 0.00 C ATOM 263 SG CYS A 19 3.378 4.214 2.832 1.00 0.00 S ATOM 0 H CYS A 19 4.400 3.114 -1.095 1.00 0.00 H new ATOM 0 HA CYS A 19 2.119 2.863 0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.771 3.282 1.097 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.342 4.944 0.745 1.00 0.00 H new ATOM 0 HG CYS A 19 3.658 5.417 3.237 1.00 0.00 H new ATOM 268 N ILE A 20 0.881 5.007 0.424 1.00 0.00 N ATOM 269 CA ILE A 20 0.030 6.153 -0.022 1.00 0.00 C ATOM 270 C ILE A 20 -0.774 6.704 1.161 1.00 0.00 C ATOM 271 O ILE A 20 -0.647 6.245 2.278 1.00 0.00 O ATOM 272 CB ILE A 20 -0.927 5.598 -1.095 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.386 4.295 -1.701 1.00 0.00 C ATOM 274 CG2 ILE A 20 -1.083 6.631 -2.208 1.00 0.00 C ATOM 275 CD1 ILE A 20 -1.451 3.672 -2.606 1.00 0.00 C ATOM 0 H ILE A 20 0.549 4.515 1.254 1.00 0.00 H new ATOM 0 HA ILE A 20 0.640 6.965 -0.418 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.888 5.390 -0.624 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.520 4.496 -2.273 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.114 3.598 -0.908 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.759 6.245 -2.971 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.492 7.553 -1.794 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.110 6.834 -2.655 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.067 2.747 -3.036 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.345 3.456 -2.021 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.701 4.368 -3.407 1.00 0.00 H new ATOM 287 N TYR A 21 -1.606 7.683 0.920 1.00 0.00 N ATOM 288 CA TYR A 21 -2.424 8.263 2.026 1.00 0.00 C ATOM 289 C TYR A 21 -3.824 8.614 1.513 1.00 0.00 C ATOM 290 O TYR A 21 -3.976 9.217 0.469 1.00 0.00 O ATOM 291 CB TYR A 21 -1.674 9.526 2.452 1.00 0.00 C ATOM 292 CG TYR A 21 -2.543 10.341 3.380 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.526 11.187 2.854 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.364 10.252 4.766 1.00 0.00 C ATOM 295 CE1 TYR A 21 -4.332 11.943 3.713 1.00 0.00 C ATOM 296 CE2 TYR A 21 -3.170 11.009 5.625 1.00 0.00 C ATOM 297 CZ TYR A 21 -4.154 11.855 5.099 1.00 0.00 C ATOM 298 OH TYR A 21 -4.948 12.600 5.946 1.00 0.00 O ATOM 0 H TYR A 21 -1.755 8.106 0.004 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.554 7.569 2.856 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.743 9.258 2.951 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.407 10.116 1.575 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.663 11.257 1.785 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.605 9.600 5.172 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.091 12.594 3.307 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.033 10.940 6.694 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.694 12.420 6.875 1.00 0.00 H new ATOM 308 N LEU A 22 -4.849 8.234 2.229 1.00 0.00 N ATOM 309 CA LEU A 22 -6.234 8.542 1.759 1.00 0.00 C ATOM 310 C LEU A 22 -6.750 9.843 2.384 1.00 0.00 C ATOM 311 O LEU A 22 -6.621 10.069 3.571 1.00 0.00 O ATOM 312 CB LEU A 22 -7.079 7.357 2.225 1.00 0.00 C ATOM 313 CG LEU A 22 -7.361 6.431 1.042 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.404 7.073 0.126 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.071 6.192 0.253 1.00 0.00 C ATOM 0 H LEU A 22 -4.790 7.727 3.112 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.273 8.682 0.679 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.556 6.811 3.010 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.016 7.712 2.653 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.739 5.479 1.415 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.604 6.412 -0.717 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.326 7.239 0.684 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.027 8.027 -0.243 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.277 5.531 -0.589 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.689 7.144 -0.117 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.327 5.731 0.903 1.00 0.00 H new ATOM 327 N VAL A 23 -7.344 10.697 1.590 1.00 0.00 N ATOM 328 CA VAL A 23 -7.876 11.979 2.138 1.00 0.00 C ATOM 329 C VAL A 23 -9.336 11.812 2.575 1.00 0.00 C ATOM 330 O VAL A 23 -9.818 12.524 3.434 1.00 0.00 O ATOM 331 CB VAL A 23 -7.770 12.987 0.994 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.738 12.602 -0.127 1.00 0.00 C ATOM 333 CG2 VAL A 23 -8.125 14.378 1.522 1.00 0.00 C ATOM 0 H VAL A 23 -7.483 10.562 0.589 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.319 12.305 3.016 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.753 12.989 0.601 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.659 13.324 -0.940 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.488 11.608 -0.498 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.758 12.600 0.258 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.052 15.104 0.712 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.143 14.370 1.912 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.433 14.652 2.319 1.00 0.00 H new ATOM 343 N ASP A 24 -10.042 10.871 2.005 1.00 0.00 N ATOM 344 CA ASP A 24 -11.463 10.662 2.410 1.00 0.00 C ATOM 345 C ASP A 24 -11.495 9.890 3.729 1.00 0.00 C ATOM 346 O ASP A 24 -12.492 9.847 4.422 1.00 0.00 O ATOM 347 CB ASP A 24 -12.084 9.836 1.282 1.00 0.00 C ATOM 348 CG ASP A 24 -11.264 8.561 1.068 1.00 0.00 C ATOM 349 OD1 ASP A 24 -11.064 7.840 2.032 1.00 0.00 O ATOM 350 OD2 ASP A 24 -10.851 8.328 -0.056 1.00 0.00 O ATOM 0 H ASP A 24 -9.698 10.241 1.280 1.00 0.00 H new ATOM 0 HA ASP A 24 -12.005 11.596 2.561 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -13.114 9.581 1.529 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -12.113 10.421 0.363 1.00 0.00 H new ATOM 355 N MET A 25 -10.389 9.298 4.078 1.00 0.00 N ATOM 356 CA MET A 25 -10.293 8.539 5.350 1.00 0.00 C ATOM 357 C MET A 25 -8.874 8.707 5.888 1.00 0.00 C ATOM 358 O MET A 25 -8.101 7.776 5.918 1.00 0.00 O ATOM 359 CB MET A 25 -10.566 7.082 4.974 1.00 0.00 C ATOM 360 CG MET A 25 -10.953 6.294 6.227 1.00 0.00 C ATOM 361 SD MET A 25 -12.271 5.123 5.821 1.00 0.00 S ATOM 362 CE MET A 25 -11.274 4.003 4.807 1.00 0.00 C ATOM 0 H MET A 25 -9.533 9.310 3.524 1.00 0.00 H new ATOM 0 HA MET A 25 -10.992 8.877 6.115 1.00 0.00 H new ATOM 0 HB2 MET A 25 -11.367 7.030 4.237 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.681 6.642 4.514 1.00 0.00 H new ATOM 0 HG2 MET A 25 -10.086 5.761 6.616 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.286 6.976 7.010 1.00 0.00 H new ATOM 0 HE1 MET A 25 -11.840 3.093 4.606 1.00 0.00 H new ATOM 0 HE2 MET A 25 -11.024 4.491 3.865 1.00 0.00 H new ATOM 0 HE3 MET A 25 -10.357 3.750 5.339 1.00 0.00 H new ATOM 372 N SER A 26 -8.531 9.912 6.271 1.00 0.00 N ATOM 373 CA SER A 26 -7.155 10.209 6.779 1.00 0.00 C ATOM 374 C SER A 26 -6.527 8.996 7.465 1.00 0.00 C ATOM 375 O SER A 26 -6.631 8.807 8.661 1.00 0.00 O ATOM 376 CB SER A 26 -7.339 11.355 7.765 1.00 0.00 C ATOM 377 OG SER A 26 -6.562 11.112 8.929 1.00 0.00 O ATOM 0 H SER A 26 -9.158 10.717 6.253 1.00 0.00 H new ATOM 0 HA SER A 26 -6.478 10.467 5.965 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.038 12.296 7.305 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.391 11.453 8.032 1.00 0.00 H new ATOM 0 HG SER A 26 -6.873 10.291 9.364 1.00 0.00 H new ATOM 383 N GLN A 27 -5.866 8.183 6.699 1.00 0.00 N ATOM 384 CA GLN A 27 -5.203 6.981 7.252 1.00 0.00 C ATOM 385 C GLN A 27 -4.137 6.480 6.279 1.00 0.00 C ATOM 386 O GLN A 27 -4.004 6.977 5.174 1.00 0.00 O ATOM 387 CB GLN A 27 -6.311 5.949 7.412 1.00 0.00 C ATOM 388 CG GLN A 27 -6.254 5.412 8.831 1.00 0.00 C ATOM 389 CD GLN A 27 -7.151 4.179 8.959 1.00 0.00 C ATOM 390 OE1 GLN A 27 -6.684 3.062 8.860 1.00 0.00 O ATOM 391 NE2 GLN A 27 -8.428 4.337 9.178 1.00 0.00 N ATOM 0 H GLN A 27 -5.756 8.305 5.692 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.703 7.183 8.199 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.283 6.401 7.215 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.184 5.139 6.693 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.227 5.154 9.090 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.576 6.181 9.533 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.819 5.275 9.261 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.035 3.522 9.266 1.00 0.00 H new ATOM 400 N ASN A 28 -3.379 5.500 6.679 1.00 0.00 N ATOM 401 CA ASN A 28 -2.318 4.963 5.780 1.00 0.00 C ATOM 402 C ASN A 28 -2.938 4.061 4.709 1.00 0.00 C ATOM 403 O ASN A 28 -3.852 3.306 4.970 1.00 0.00 O ATOM 404 CB ASN A 28 -1.394 4.158 6.694 1.00 0.00 C ATOM 405 CG ASN A 28 -0.269 3.534 5.865 1.00 0.00 C ATOM 406 OD1 ASN A 28 -0.450 2.500 5.254 1.00 0.00 O ATOM 407 ND2 ASN A 28 0.894 4.124 5.818 1.00 0.00 N ATOM 0 H ASN A 28 -3.447 5.046 7.590 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.782 5.754 5.255 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.975 4.804 7.465 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.959 3.378 7.204 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.651 3.717 5.268 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.046 4.992 6.331 1.00 0.00 H new ATOM 414 N TYR A 29 -2.442 4.136 3.504 1.00 0.00 N ATOM 415 CA TYR A 29 -2.996 3.285 2.414 1.00 0.00 C ATOM 416 C TYR A 29 -1.858 2.673 1.598 1.00 0.00 C ATOM 417 O TYR A 29 -1.119 3.367 0.930 1.00 0.00 O ATOM 418 CB TYR A 29 -3.815 4.236 1.547 1.00 0.00 C ATOM 419 CG TYR A 29 -4.509 3.451 0.461 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.764 2.890 -0.584 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.898 3.282 0.498 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.408 2.162 -1.590 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.542 2.555 -0.508 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.798 1.994 -1.553 1.00 0.00 C ATOM 425 OH TYR A 29 -6.433 1.276 -2.545 1.00 0.00 O ATOM 0 H TYR A 29 -1.676 4.751 3.228 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.597 2.461 2.798 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.550 4.761 2.158 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.167 4.993 1.106 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.692 3.020 -0.613 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.473 3.713 1.304 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.833 1.729 -2.395 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.614 2.426 -0.479 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.397 1.255 -2.368 1.00 0.00 H new ATOM 435 N CYS A 30 -1.705 1.379 1.645 1.00 0.00 N ATOM 436 CA CYS A 30 -0.607 0.736 0.870 1.00 0.00 C ATOM 437 C CYS A 30 -1.182 -0.223 -0.175 1.00 0.00 C ATOM 438 O CYS A 30 -1.814 -1.208 0.154 1.00 0.00 O ATOM 439 CB CYS A 30 0.212 -0.031 1.907 1.00 0.00 C ATOM 440 SG CYS A 30 1.357 1.103 2.732 1.00 0.00 S ATOM 0 H CYS A 30 -2.290 0.741 2.184 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.004 1.465 0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.450 -0.493 2.640 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.766 -0.837 1.425 1.00 0.00 H new ATOM 0 HG CYS A 30 2.576 0.678 2.576 1.00 0.00 H new ATOM 445 N ARG A 31 -0.958 0.047 -1.433 1.00 0.00 N ATOM 446 CA ARG A 31 -1.485 -0.862 -2.492 1.00 0.00 C ATOM 447 C ARG A 31 -0.571 -2.082 -2.617 1.00 0.00 C ATOM 448 O ARG A 31 0.598 -1.965 -2.927 1.00 0.00 O ATOM 449 CB ARG A 31 -1.470 -0.041 -3.784 1.00 0.00 C ATOM 450 CG ARG A 31 -1.590 -0.976 -4.991 1.00 0.00 C ATOM 451 CD ARG A 31 -2.791 -1.907 -4.808 1.00 0.00 C ATOM 452 NE ARG A 31 -3.980 -1.069 -5.131 1.00 0.00 N ATOM 453 CZ ARG A 31 -4.549 -1.169 -6.303 1.00 0.00 C ATOM 454 NH1 ARG A 31 -3.825 -1.105 -7.387 1.00 0.00 N ATOM 455 NH2 ARG A 31 -5.839 -1.334 -6.389 1.00 0.00 N ATOM 0 H ARG A 31 -0.435 0.854 -1.772 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.488 -1.225 -2.267 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.293 0.673 -3.782 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.548 0.536 -3.849 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.706 -0.393 -5.904 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.677 -1.562 -5.101 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.725 -2.771 -5.469 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.843 -2.289 -3.789 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.349 -0.418 -4.438 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.815 -0.977 -7.319 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.269 -1.183 -8.302 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.404 -1.385 -5.541 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.283 -1.412 -7.304 1.00 0.00 H new ATOM 469 N CYS A 32 -1.093 -3.249 -2.366 1.00 0.00 N ATOM 470 CA CYS A 32 -0.249 -4.476 -2.456 1.00 0.00 C ATOM 471 C CYS A 32 -0.085 -4.910 -3.914 1.00 0.00 C ATOM 472 O CYS A 32 -0.732 -4.394 -4.805 1.00 0.00 O ATOM 473 CB CYS A 32 -1.007 -5.541 -1.663 1.00 0.00 C ATOM 474 SG CYS A 32 -1.045 -5.070 0.085 1.00 0.00 S ATOM 0 H CYS A 32 -2.065 -3.408 -2.103 1.00 0.00 H new ATOM 0 HA CYS A 32 0.754 -4.310 -2.063 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.022 -5.643 -2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.524 -6.511 -1.780 1.00 0.00 H new ATOM 0 HG CYS A 32 0.171 -4.924 0.522 1.00 0.00 H new ATOM 479 N GLU A 33 0.777 -5.857 -4.162 1.00 0.00 N ATOM 480 CA GLU A 33 0.986 -6.328 -5.559 1.00 0.00 C ATOM 481 C GLU A 33 -0.134 -7.290 -5.959 1.00 0.00 C ATOM 482 O GLU A 33 -0.294 -8.347 -5.382 1.00 0.00 O ATOM 483 CB GLU A 33 2.337 -7.048 -5.531 1.00 0.00 C ATOM 484 CG GLU A 33 2.454 -7.979 -6.740 1.00 0.00 C ATOM 485 CD GLU A 33 3.913 -8.052 -7.193 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.624 -8.914 -6.702 1.00 0.00 O ATOM 487 OE2 GLU A 33 4.295 -7.245 -8.025 1.00 0.00 O ATOM 0 H GLU A 33 1.346 -6.325 -3.457 1.00 0.00 H new ATOM 0 HA GLU A 33 0.976 -5.513 -6.283 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.148 -6.320 -5.542 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.435 -7.621 -4.609 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.093 -8.974 -6.481 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.828 -7.614 -7.554 1.00 0.00 H new ATOM 494 N VAL A 34 -0.909 -6.932 -6.942 1.00 0.00 N ATOM 495 CA VAL A 34 -2.017 -7.827 -7.378 1.00 0.00 C ATOM 496 C VAL A 34 -1.480 -9.243 -7.597 1.00 0.00 C ATOM 497 O VAL A 34 -0.839 -9.529 -8.588 1.00 0.00 O ATOM 498 CB VAL A 34 -2.525 -7.228 -8.691 1.00 0.00 C ATOM 499 CG1 VAL A 34 -3.762 -7.995 -9.155 1.00 0.00 C ATOM 500 CG2 VAL A 34 -2.896 -5.758 -8.473 1.00 0.00 C ATOM 0 H VAL A 34 -0.824 -6.059 -7.463 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.814 -7.897 -6.638 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.743 -7.300 -9.447 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.125 -7.569 -10.090 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.504 -9.043 -9.309 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.541 -7.921 -8.397 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.258 -5.331 -9.409 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.677 -5.688 -7.716 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.017 -5.207 -8.139 1.00 0.00 H new ATOM 510 N GLY A 35 -1.733 -10.130 -6.674 1.00 0.00 N ATOM 511 CA GLY A 35 -1.232 -11.526 -6.823 1.00 0.00 C ATOM 512 C GLY A 35 -0.920 -12.110 -5.442 1.00 0.00 C ATOM 513 O GLY A 35 -0.723 -13.299 -5.293 1.00 0.00 O ATOM 0 H GLY A 35 -2.265 -9.948 -5.823 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.978 -12.139 -7.328 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.337 -11.537 -7.445 1.00 0.00 H new ATOM 517 N TYR A 36 -0.878 -11.285 -4.430 1.00 0.00 N ATOM 518 CA TYR A 36 -0.582 -11.798 -3.061 1.00 0.00 C ATOM 519 C TYR A 36 -1.843 -12.426 -2.463 1.00 0.00 C ATOM 520 O TYR A 36 -2.916 -12.331 -3.026 1.00 0.00 O ATOM 521 CB TYR A 36 -0.161 -10.565 -2.261 1.00 0.00 C ATOM 522 CG TYR A 36 1.324 -10.617 -1.999 1.00 0.00 C ATOM 523 CD1 TYR A 36 1.807 -11.273 -0.862 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.217 -10.015 -2.895 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.183 -11.328 -0.619 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.595 -10.070 -2.650 1.00 0.00 C ATOM 527 CZ TYR A 36 4.078 -10.728 -1.513 1.00 0.00 C ATOM 528 OH TYR A 36 5.434 -10.786 -1.272 1.00 0.00 O ATOM 0 H TYR A 36 -1.036 -10.279 -4.492 1.00 0.00 H new ATOM 0 HA TYR A 36 0.192 -12.565 -3.057 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.412 -9.658 -2.811 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.706 -10.527 -1.318 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.118 -11.737 -0.172 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.844 -9.509 -3.773 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.556 -11.834 0.259 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.285 -9.605 -3.338 1.00 0.00 H new ATOM 0 HH TYR A 36 5.898 -11.081 -2.083 1.00 0.00 H new ATOM 538 N THR A 37 -1.734 -13.068 -1.330 1.00 0.00 N ATOM 539 CA THR A 37 -2.954 -13.691 -0.724 1.00 0.00 C ATOM 540 C THR A 37 -3.404 -12.902 0.507 1.00 0.00 C ATOM 541 O THR A 37 -3.983 -13.445 1.427 1.00 0.00 O ATOM 542 CB THR A 37 -2.562 -15.125 -0.339 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.424 -15.583 0.694 1.00 0.00 O ATOM 544 CG2 THR A 37 -1.113 -15.175 0.153 1.00 0.00 C ATOM 0 H THR A 37 -0.869 -13.189 -0.803 1.00 0.00 H new ATOM 0 HA THR A 37 -3.789 -13.689 -1.425 1.00 0.00 H new ATOM 0 HB THR A 37 -2.655 -15.763 -1.218 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.177 -14.963 0.791 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.855 -16.200 0.421 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.448 -14.828 -0.638 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.003 -14.533 1.027 1.00 0.00 H new ATOM 552 N GLY A 38 -3.152 -11.625 0.527 1.00 0.00 N ATOM 553 CA GLY A 38 -3.575 -10.803 1.694 1.00 0.00 C ATOM 554 C GLY A 38 -3.616 -9.329 1.294 1.00 0.00 C ATOM 555 O GLY A 38 -3.001 -8.920 0.329 1.00 0.00 O ATOM 0 H GLY A 38 -2.672 -11.114 -0.214 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.557 -11.124 2.041 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.882 -10.946 2.523 1.00 0.00 H new ATOM 559 N VAL A 39 -4.327 -8.522 2.034 1.00 0.00 N ATOM 560 CA VAL A 39 -4.393 -7.069 1.702 1.00 0.00 C ATOM 561 C VAL A 39 -3.250 -6.331 2.404 1.00 0.00 C ATOM 562 O VAL A 39 -3.343 -5.158 2.708 1.00 0.00 O ATOM 563 CB VAL A 39 -5.746 -6.600 2.234 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.796 -6.792 3.751 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.938 -5.118 1.903 1.00 0.00 C ATOM 0 H VAL A 39 -4.865 -8.805 2.853 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.295 -6.877 0.634 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.540 -7.184 1.768 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.762 -6.457 4.129 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.660 -7.847 3.989 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.002 -6.209 4.218 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.903 -4.783 2.282 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.143 -4.535 2.368 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.905 -4.979 0.822 1.00 0.00 H new ATOM 575 N ARG A 40 -2.174 -7.020 2.668 1.00 0.00 N ATOM 576 CA ARG A 40 -1.018 -6.383 3.355 1.00 0.00 C ATOM 577 C ARG A 40 0.279 -6.738 2.622 1.00 0.00 C ATOM 578 O ARG A 40 1.360 -6.545 3.135 1.00 0.00 O ATOM 579 CB ARG A 40 -1.033 -6.989 4.761 1.00 0.00 C ATOM 580 CG ARG A 40 0.032 -6.314 5.645 1.00 0.00 C ATOM 581 CD ARG A 40 1.325 -7.159 5.755 1.00 0.00 C ATOM 582 NE ARG A 40 0.947 -8.573 5.469 1.00 0.00 N ATOM 583 CZ ARG A 40 0.784 -9.417 6.451 1.00 0.00 C ATOM 584 NH1 ARG A 40 1.629 -9.431 7.445 1.00 0.00 N ATOM 585 NH2 ARG A 40 -0.225 -10.245 6.439 1.00 0.00 N ATOM 0 H ARG A 40 -2.046 -8.005 2.435 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.080 -5.295 3.378 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.019 -6.864 5.208 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.843 -8.061 4.705 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.275 -5.334 5.234 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.378 -6.149 6.642 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.076 -6.809 5.046 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.761 -7.070 6.750 1.00 0.00 H new ATOM 0 HE ARG A 40 0.816 -8.881 4.505 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.416 -8.783 7.454 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.502 -10.090 8.213 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.886 -10.232 5.662 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.353 -10.905 7.206 1.00 0.00 H new ATOM 599 N CYS A 41 0.169 -7.252 1.419 1.00 0.00 N ATOM 600 CA CYS A 41 1.385 -7.636 0.627 1.00 0.00 C ATOM 601 C CYS A 41 2.502 -8.117 1.555 1.00 0.00 C ATOM 602 O CYS A 41 3.341 -7.352 1.987 1.00 0.00 O ATOM 603 CB CYS A 41 1.814 -6.380 -0.148 1.00 0.00 C ATOM 604 SG CYS A 41 1.824 -4.928 0.932 1.00 0.00 S ATOM 0 H CYS A 41 -0.719 -7.424 0.947 1.00 0.00 H new ATOM 0 HA CYS A 41 1.169 -8.458 -0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.807 -6.530 -0.571 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.134 -6.213 -0.983 1.00 0.00 H new ATOM 0 HG CYS A 41 1.876 -5.311 2.173 1.00 0.00 H new ATOM 609 N GLU A 42 2.510 -9.384 1.870 1.00 0.00 N ATOM 610 CA GLU A 42 3.565 -9.922 2.778 1.00 0.00 C ATOM 611 C GLU A 42 3.758 -11.426 2.551 1.00 0.00 C ATOM 612 O GLU A 42 4.857 -11.936 2.646 1.00 0.00 O ATOM 613 CB GLU A 42 3.044 -9.656 4.189 1.00 0.00 C ATOM 614 CG GLU A 42 4.125 -10.015 5.210 1.00 0.00 C ATOM 615 CD GLU A 42 4.537 -8.759 5.979 1.00 0.00 C ATOM 616 OE1 GLU A 42 4.228 -7.674 5.513 1.00 0.00 O ATOM 617 OE2 GLU A 42 5.155 -8.902 7.021 1.00 0.00 O ATOM 0 H GLU A 42 1.832 -10.070 1.538 1.00 0.00 H new ATOM 0 HA GLU A 42 4.533 -9.453 2.602 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.765 -8.608 4.293 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.145 -10.245 4.373 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.751 -10.771 5.901 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.990 -10.445 4.704 1.00 0.00 H new ATOM 624 N HIS A 43 2.708 -12.145 2.247 1.00 0.00 N ATOM 625 CA HIS A 43 2.867 -13.608 2.015 1.00 0.00 C ATOM 626 C HIS A 43 2.414 -13.988 0.598 1.00 0.00 C ATOM 627 O HIS A 43 1.271 -13.800 0.211 1.00 0.00 O ATOM 628 CB HIS A 43 2.018 -14.305 3.088 1.00 0.00 C ATOM 629 CG HIS A 43 0.589 -13.837 3.038 1.00 0.00 C ATOM 630 ND1 HIS A 43 -0.458 -14.703 2.763 1.00 0.00 N ATOM 631 CD2 HIS A 43 0.011 -12.612 3.261 1.00 0.00 C ATOM 632 CE1 HIS A 43 -1.600 -13.994 2.826 1.00 0.00 C ATOM 633 NE2 HIS A 43 -1.372 -12.713 3.128 1.00 0.00 N ATOM 0 H HIS A 43 1.758 -11.786 2.151 1.00 0.00 H new ATOM 0 HA HIS A 43 3.910 -13.915 2.090 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.056 -15.384 2.941 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.436 -14.103 4.074 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.377 -15.698 2.551 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.548 -11.707 3.503 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -2.582 -14.410 2.653 1.00 0.00 H new ATOM 641 N PHE A 44 3.327 -14.521 -0.175 1.00 0.00 N ATOM 642 CA PHE A 44 3.013 -14.928 -1.577 1.00 0.00 C ATOM 643 C PHE A 44 2.396 -16.329 -1.586 1.00 0.00 C ATOM 644 O PHE A 44 3.050 -17.307 -1.287 1.00 0.00 O ATOM 645 CB PHE A 44 4.378 -14.928 -2.277 1.00 0.00 C ATOM 646 CG PHE A 44 4.218 -14.970 -3.783 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.457 -13.997 -4.443 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.851 -15.978 -4.520 1.00 0.00 C ATOM 649 CE1 PHE A 44 3.331 -14.032 -5.837 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.723 -16.014 -5.914 1.00 0.00 C ATOM 651 CZ PHE A 44 3.964 -15.040 -6.573 1.00 0.00 C ATOM 0 H PHE A 44 4.291 -14.693 0.112 1.00 0.00 H new ATOM 0 HA PHE A 44 2.297 -14.268 -2.067 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.936 -14.036 -1.992 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.960 -15.788 -1.946 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.967 -13.219 -3.876 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.439 -16.729 -4.013 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.745 -13.280 -6.345 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.210 -16.794 -6.481 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.867 -15.066 -7.648 1.00 0.00 H new ATOM 661 N PHE A 45 1.140 -16.431 -1.922 1.00 0.00 N ATOM 662 CA PHE A 45 0.480 -17.769 -1.945 1.00 0.00 C ATOM 663 C PHE A 45 1.063 -18.612 -3.085 1.00 0.00 C ATOM 664 O PHE A 45 1.016 -19.826 -3.065 1.00 0.00 O ATOM 665 CB PHE A 45 -1.015 -17.455 -2.151 1.00 0.00 C ATOM 666 CG PHE A 45 -1.484 -17.875 -3.529 1.00 0.00 C ATOM 667 CD1 PHE A 45 -1.632 -19.232 -3.834 1.00 0.00 C ATOM 668 CD2 PHE A 45 -1.767 -16.905 -4.498 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.065 -19.621 -5.107 1.00 0.00 C ATOM 670 CE2 PHE A 45 -2.199 -17.293 -5.772 1.00 0.00 C ATOM 671 CZ PHE A 45 -2.348 -18.651 -6.076 1.00 0.00 C ATOM 0 H PHE A 45 0.541 -15.647 -2.182 1.00 0.00 H new ATOM 0 HA PHE A 45 0.635 -18.350 -1.036 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.604 -17.970 -1.392 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.186 -16.387 -2.017 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.412 -19.980 -3.087 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.652 -15.857 -4.263 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.181 -20.669 -5.342 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -2.417 -16.545 -6.520 1.00 0.00 H new ATOM 0 HZ PHE A 45 -2.681 -18.951 -7.059 1.00 0.00 H new ATOM 681 N LEU A 46 1.605 -17.968 -4.079 1.00 0.00 N ATOM 682 CA LEU A 46 2.191 -18.716 -5.229 1.00 0.00 C ATOM 683 C LEU A 46 3.631 -19.130 -4.914 1.00 0.00 C ATOM 684 O LEU A 46 4.534 -18.545 -5.489 1.00 0.00 O ATOM 685 CB LEU A 46 2.158 -17.730 -6.398 1.00 0.00 C ATOM 686 CG LEU A 46 0.724 -17.587 -6.905 1.00 0.00 C ATOM 687 CD1 LEU A 46 0.458 -16.128 -7.281 1.00 0.00 C ATOM 688 CD2 LEU A 46 0.530 -18.474 -8.138 1.00 0.00 C ATOM 689 OXT LEU A 46 3.805 -20.025 -4.104 1.00 0.00 O ATOM 0 H LEU A 46 1.669 -16.952 -4.147 1.00 0.00 H new ATOM 0 HA LEU A 46 1.641 -19.631 -5.451 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.541 -16.760 -6.080 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.806 -18.081 -7.202 1.00 0.00 H new ATOM 0 HG LEU A 46 0.030 -17.893 -6.122 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.565 -16.026 -7.643 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.598 -15.495 -6.405 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.152 -15.822 -8.064 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.493 -18.373 -8.501 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.225 -18.167 -8.920 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.720 -19.514 -7.872 1.00 0.00 H new TER 701 LEU A 46