USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 325 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 7:sc= 0.519 USER MOD Set 1.2: A 43 HIS :FLIP no HD1:sc= -10.9! C(o=-12!,f=-10!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -9.54! C(o=-14!,f=-15!) USER MOD Set 2.2: A 36 TYR OH : rot -130:sc= -4.44! USER MOD Set 3.1: A 32 CYS SG : rot -64:sc= -5.81! USER MOD Set 3.2: A 41 CYS SG : rot 27:sc= -7.9! USER MOD Set 4.1: A 6 CYS SG : rot 152:sc= -0.825! USER MOD Set 4.2: A 11 ASN :FLIP amide:sc= 1.1 F(o=-4.8,f=0.11) USER MOD Set 4.3: A 14 CYS SG : rot -155:sc= 0.0751! USER MOD Set 4.4: A 19 CYS SG : rot 28:sc= -0.348! USER MOD Set 4.5: A 28 ASN : amide:sc= 0 K(o=0.11,f=-0.92) USER MOD Set 4.6: A 30 CYS SG : rot -143:sc= 0.109! USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 104:sc= 0.87 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0894 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= -0.0354 USER MOD Single : A 18 GLN : amide:sc= -0.035 X(o=-0.035,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 50:sc= 0.223 USER MOD Single : A 27 GLN : amide:sc= -0.0813 X(o=-0.081,f=-0.022) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -7.426 13.330 -3.344 1.00 0.00 N ATOM 20 CA SER A 2 -6.083 13.909 -3.050 1.00 0.00 C ATOM 21 C SER A 2 -5.212 12.878 -2.328 1.00 0.00 C ATOM 22 O SER A 2 -4.933 13.001 -1.151 1.00 0.00 O ATOM 23 CB SER A 2 -6.359 15.107 -2.143 1.00 0.00 C ATOM 24 OG SER A 2 -5.245 15.989 -2.176 1.00 0.00 O ATOM 0 HA SER A 2 -5.549 14.198 -3.955 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.259 15.627 -2.472 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.541 14.770 -1.122 1.00 0.00 H new ATOM 0 HG SER A 2 -5.420 16.759 -1.596 1.00 0.00 H new ATOM 30 N ILE A 3 -4.783 11.861 -3.022 1.00 0.00 N ATOM 31 CA ILE A 3 -3.935 10.820 -2.376 1.00 0.00 C ATOM 32 C ILE A 3 -2.485 11.303 -2.273 1.00 0.00 C ATOM 33 O ILE A 3 -2.021 12.084 -3.080 1.00 0.00 O ATOM 34 CB ILE A 3 -4.031 9.606 -3.295 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.204 8.464 -2.707 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.491 9.965 -4.680 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.140 7.380 -2.166 1.00 0.00 C ATOM 0 H ILE A 3 -4.983 11.705 -4.010 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.264 10.592 -1.362 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.073 9.298 -3.384 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.549 8.045 -3.471 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.564 8.838 -1.908 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.561 9.096 -5.334 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.078 10.782 -5.099 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.449 10.273 -4.596 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.549 6.565 -1.747 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.777 7.804 -1.389 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.761 6.998 -2.976 1.00 0.00 H new ATOM 49 N THR A 4 -1.770 10.844 -1.283 1.00 0.00 N ATOM 50 CA THR A 4 -0.351 11.276 -1.122 1.00 0.00 C ATOM 51 C THR A 4 0.552 10.057 -0.905 1.00 0.00 C ATOM 52 O THR A 4 0.085 8.951 -0.714 1.00 0.00 O ATOM 53 CB THR A 4 -0.353 12.169 0.119 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.578 12.885 0.181 1.00 0.00 O ATOM 55 CG2 THR A 4 0.813 13.155 0.045 1.00 0.00 C ATOM 0 H THR A 4 -2.106 10.188 -0.578 1.00 0.00 H new ATOM 0 HA THR A 4 0.027 11.797 -2.002 1.00 0.00 H new ATOM 0 HB THR A 4 -0.245 11.552 1.011 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.159 12.482 0.860 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.809 13.790 0.931 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.753 12.604 -0.003 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.710 13.774 -0.846 1.00 0.00 H new ATOM 63 N LYS A 5 1.843 10.251 -0.932 1.00 0.00 N ATOM 64 CA LYS A 5 2.775 9.104 -0.724 1.00 0.00 C ATOM 65 C LYS A 5 3.468 9.226 0.637 1.00 0.00 C ATOM 66 O LYS A 5 3.236 10.161 1.378 1.00 0.00 O ATOM 67 CB LYS A 5 3.793 9.213 -1.861 1.00 0.00 C ATOM 68 CG LYS A 5 3.151 8.736 -3.166 1.00 0.00 C ATOM 69 CD LYS A 5 3.276 9.829 -4.229 1.00 0.00 C ATOM 70 CE LYS A 5 3.322 9.188 -5.617 1.00 0.00 C ATOM 71 NZ LYS A 5 2.370 9.985 -6.441 1.00 0.00 N ATOM 0 H LYS A 5 2.293 11.153 -1.089 1.00 0.00 H new ATOM 0 HA LYS A 5 2.260 8.143 -0.730 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.130 10.244 -1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.673 8.611 -1.635 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.637 7.823 -3.510 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.101 8.495 -3.000 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.432 10.515 -4.161 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.178 10.416 -4.058 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.329 9.221 -6.034 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.028 8.139 -5.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.346 9.605 -7.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.419 9.929 -6.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.679 10.978 -6.466 1.00 0.00 H new ATOM 85 N CYS A 6 4.313 8.289 0.972 1.00 0.00 N ATOM 86 CA CYS A 6 5.013 8.354 2.288 1.00 0.00 C ATOM 87 C CYS A 6 6.484 8.735 2.091 1.00 0.00 C ATOM 88 O CYS A 6 6.846 9.370 1.122 1.00 0.00 O ATOM 89 CB CYS A 6 4.891 6.947 2.871 1.00 0.00 C ATOM 90 SG CYS A 6 3.144 6.478 2.945 1.00 0.00 S ATOM 0 H CYS A 6 4.549 7.483 0.393 1.00 0.00 H new ATOM 0 HA CYS A 6 4.581 9.106 2.949 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.444 6.237 2.256 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.330 6.915 3.868 1.00 0.00 H new ATOM 0 HG CYS A 6 3.038 5.185 2.857 1.00 0.00 H new ATOM 95 N SER A 7 7.336 8.357 3.007 1.00 0.00 N ATOM 96 CA SER A 7 8.779 8.707 2.870 1.00 0.00 C ATOM 97 C SER A 7 9.662 7.504 3.217 1.00 0.00 C ATOM 98 O SER A 7 9.316 6.369 2.954 1.00 0.00 O ATOM 99 CB SER A 7 9.004 9.842 3.867 1.00 0.00 C ATOM 100 OG SER A 7 10.164 10.574 3.491 1.00 0.00 O ATOM 0 H SER A 7 7.095 7.822 3.842 1.00 0.00 H new ATOM 0 HA SER A 7 9.035 8.997 1.851 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.135 10.500 3.888 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.124 9.440 4.873 1.00 0.00 H new ATOM 0 HG SER A 7 10.311 11.304 4.128 1.00 0.00 H new ATOM 106 N SER A 8 10.804 7.747 3.802 1.00 0.00 N ATOM 107 CA SER A 8 11.716 6.621 4.161 1.00 0.00 C ATOM 108 C SER A 8 11.251 5.949 5.455 1.00 0.00 C ATOM 109 O SER A 8 10.771 4.833 5.448 1.00 0.00 O ATOM 110 CB SER A 8 13.084 7.272 4.361 1.00 0.00 C ATOM 111 OG SER A 8 14.038 6.268 4.680 1.00 0.00 O ATOM 0 H SER A 8 11.145 8.676 4.047 1.00 0.00 H new ATOM 0 HA SER A 8 11.736 5.848 3.393 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.384 7.801 3.456 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.035 8.011 5.161 1.00 0.00 H new ATOM 0 HG SER A 8 14.917 6.681 4.807 1.00 0.00 H new ATOM 117 N ASP A 9 11.395 6.617 6.566 1.00 0.00 N ATOM 118 CA ASP A 9 10.966 6.011 7.859 1.00 0.00 C ATOM 119 C ASP A 9 9.442 6.063 7.992 1.00 0.00 C ATOM 120 O ASP A 9 8.884 5.668 8.997 1.00 0.00 O ATOM 121 CB ASP A 9 11.629 6.870 8.937 1.00 0.00 C ATOM 122 CG ASP A 9 11.366 6.255 10.313 1.00 0.00 C ATOM 123 OD1 ASP A 9 11.708 5.099 10.499 1.00 0.00 O ATOM 124 OD2 ASP A 9 10.826 6.950 11.157 1.00 0.00 O ATOM 0 H ASP A 9 11.790 7.555 6.635 1.00 0.00 H new ATOM 0 HA ASP A 9 11.253 4.962 7.938 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.702 6.936 8.756 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.236 7.886 8.900 1.00 0.00 H new ATOM 129 N MET A 10 8.762 6.545 6.988 1.00 0.00 N ATOM 130 CA MET A 10 7.274 6.618 7.064 1.00 0.00 C ATOM 131 C MET A 10 6.648 5.421 6.340 1.00 0.00 C ATOM 132 O MET A 10 5.470 5.410 6.044 1.00 0.00 O ATOM 133 CB MET A 10 6.903 7.924 6.361 1.00 0.00 C ATOM 134 CG MET A 10 6.095 8.805 7.313 1.00 0.00 C ATOM 135 SD MET A 10 4.331 8.444 7.116 1.00 0.00 S ATOM 136 CE MET A 10 3.704 9.879 8.021 1.00 0.00 C ATOM 0 H MET A 10 9.171 6.891 6.120 1.00 0.00 H new ATOM 0 HA MET A 10 6.912 6.593 8.092 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.805 8.447 6.042 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.323 7.713 5.463 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.402 8.623 8.343 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.288 9.857 7.104 1.00 0.00 H new ATOM 0 HE1 MET A 10 2.614 9.859 8.026 1.00 0.00 H new ATOM 0 HE2 MET A 10 4.072 9.851 9.047 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.048 10.793 7.537 1.00 0.00 H new ATOM 146 N ASN A 11 7.428 4.415 6.055 1.00 0.00 N ATOM 147 CA ASN A 11 6.876 3.220 5.352 1.00 0.00 C ATOM 148 C ASN A 11 7.491 1.939 5.922 1.00 0.00 C ATOM 149 O ASN A 11 8.691 1.745 5.886 1.00 0.00 O ATOM 150 CB ASN A 11 7.278 3.403 3.888 1.00 0.00 C ATOM 151 CG ASN A 11 7.105 2.078 3.142 1.00 0.00 C ATOM 152 OD1 ASN A 11 8.073 1.203 3.159 1.00 0.00 O flip ATOM 153 ND2 ASN A 11 6.080 1.838 2.537 1.00 0.00 N flip ATOM 0 H ASN A 11 8.422 4.368 6.278 1.00 0.00 H new ATOM 0 HA ASN A 11 5.796 3.133 5.471 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.664 4.176 3.425 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.314 3.737 3.823 1.00 0.00 H new ATOM 0 HD21 ASN A 11 5.323 2.522 2.524 1.00 0.00 H new ATOM 0 HD22 ASN A 11 5.975 0.952 2.042 1.00 0.00 H new ATOM 160 N GLY A 12 6.680 1.064 6.449 1.00 0.00 N ATOM 161 CA GLY A 12 7.217 -0.203 7.021 1.00 0.00 C ATOM 162 C GLY A 12 6.062 -1.164 7.306 1.00 0.00 C ATOM 163 O GLY A 12 5.814 -1.534 8.436 1.00 0.00 O ATOM 0 H GLY A 12 5.667 1.172 6.508 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.920 -0.659 6.325 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.767 0.004 7.939 1.00 0.00 H new ATOM 167 N TYR A 13 5.351 -1.569 6.289 1.00 0.00 N ATOM 168 CA TYR A 13 4.211 -2.505 6.503 1.00 0.00 C ATOM 169 C TYR A 13 3.994 -3.366 5.255 1.00 0.00 C ATOM 170 O TYR A 13 4.026 -4.579 5.313 1.00 0.00 O ATOM 171 CB TYR A 13 3.001 -1.600 6.747 1.00 0.00 C ATOM 172 CG TYR A 13 1.735 -2.418 6.684 1.00 0.00 C ATOM 173 CD1 TYR A 13 1.427 -3.315 7.714 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.865 -2.278 5.596 1.00 0.00 C ATOM 175 CE1 TYR A 13 0.251 -4.072 7.656 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.311 -3.035 5.537 1.00 0.00 C ATOM 177 CZ TYR A 13 -0.618 -3.931 6.568 1.00 0.00 C ATOM 178 OH TYR A 13 -1.778 -4.677 6.510 1.00 0.00 O ATOM 0 H TYR A 13 5.510 -1.292 5.320 1.00 0.00 H new ATOM 0 HA TYR A 13 4.385 -3.188 7.334 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.086 -1.117 7.721 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.971 -0.807 6.000 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.097 -3.423 8.554 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.101 -1.585 4.802 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.014 -4.764 8.450 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.981 -2.928 4.697 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.268 -4.457 5.690 1.00 0.00 H new ATOM 188 N CYS A 14 3.775 -2.748 4.128 1.00 0.00 N ATOM 189 CA CYS A 14 3.558 -3.532 2.877 1.00 0.00 C ATOM 190 C CYS A 14 4.901 -3.879 2.227 1.00 0.00 C ATOM 191 O CYS A 14 5.708 -3.015 1.948 1.00 0.00 O ATOM 192 CB CYS A 14 2.737 -2.617 1.963 1.00 0.00 C ATOM 193 SG CYS A 14 3.606 -1.047 1.723 1.00 0.00 S ATOM 0 H CYS A 14 3.737 -1.735 4.018 1.00 0.00 H new ATOM 0 HA CYS A 14 3.046 -4.475 3.069 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.572 -3.102 1.001 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.755 -2.436 2.401 1.00 0.00 H new ATOM 0 HG CYS A 14 2.747 -0.116 1.431 1.00 0.00 H new ATOM 198 N LEU A 15 5.145 -5.138 1.984 1.00 0.00 N ATOM 199 CA LEU A 15 6.436 -5.539 1.349 1.00 0.00 C ATOM 200 C LEU A 15 6.297 -5.546 -0.177 1.00 0.00 C ATOM 201 O LEU A 15 7.172 -5.099 -0.891 1.00 0.00 O ATOM 202 CB LEU A 15 6.725 -6.957 1.861 1.00 0.00 C ATOM 203 CG LEU A 15 6.590 -7.020 3.388 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.371 -8.225 3.914 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.152 -5.741 4.020 1.00 0.00 C ATOM 0 H LEU A 15 4.508 -5.906 2.197 1.00 0.00 H new ATOM 0 HA LEU A 15 7.240 -4.847 1.598 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.034 -7.663 1.400 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.731 -7.257 1.567 1.00 0.00 H new ATOM 0 HG LEU A 15 5.536 -7.115 3.649 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.278 -8.274 4.999 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.971 -9.138 3.474 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.422 -8.123 3.644 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.051 -5.796 5.104 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.205 -5.638 3.758 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.600 -4.878 3.648 1.00 0.00 H new ATOM 217 N HIS A 16 5.207 -6.056 -0.680 1.00 0.00 N ATOM 218 CA HIS A 16 5.012 -6.101 -2.160 1.00 0.00 C ATOM 219 C HIS A 16 3.853 -5.188 -2.567 1.00 0.00 C ATOM 220 O HIS A 16 2.708 -5.591 -2.570 1.00 0.00 O ATOM 221 CB HIS A 16 4.680 -7.563 -2.477 1.00 0.00 C ATOM 222 CG HIS A 16 5.580 -8.464 -1.678 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.334 -8.747 -0.344 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.735 -9.133 -1.998 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.319 -9.552 0.088 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.201 -9.821 -0.880 1.00 0.00 N ATOM 0 H HIS A 16 4.441 -6.445 -0.131 1.00 0.00 H new ATOM 0 HA HIS A 16 5.894 -5.759 -2.702 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.636 -7.770 -2.240 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.809 -7.754 -3.542 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.210 -9.127 -2.968 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.390 -9.935 1.095 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.035 -10.404 -0.814 1.00 0.00 H new ATOM 234 N GLY A 17 4.139 -3.961 -2.907 1.00 0.00 N ATOM 235 CA GLY A 17 3.048 -3.030 -3.310 1.00 0.00 C ATOM 236 C GLY A 17 3.583 -1.597 -3.358 1.00 0.00 C ATOM 237 O GLY A 17 4.627 -1.333 -3.920 1.00 0.00 O ATOM 0 H GLY A 17 5.078 -3.564 -2.923 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.656 -3.315 -4.286 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.221 -3.096 -2.603 1.00 0.00 H new ATOM 241 N GLN A 18 2.874 -0.671 -2.775 1.00 0.00 N ATOM 242 CA GLN A 18 3.341 0.745 -2.788 1.00 0.00 C ATOM 243 C GLN A 18 2.682 1.532 -1.651 1.00 0.00 C ATOM 244 O GLN A 18 1.571 1.247 -1.247 1.00 0.00 O ATOM 245 CB GLN A 18 2.903 1.295 -4.145 1.00 0.00 C ATOM 246 CG GLN A 18 3.949 0.938 -5.203 1.00 0.00 C ATOM 247 CD GLN A 18 4.206 2.151 -6.098 1.00 0.00 C ATOM 248 OE1 GLN A 18 3.914 2.124 -7.278 1.00 0.00 O ATOM 249 NE2 GLN A 18 4.745 3.223 -5.585 1.00 0.00 N ATOM 0 H GLN A 18 1.991 -0.833 -2.290 1.00 0.00 H new ATOM 0 HA GLN A 18 4.419 0.825 -2.645 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.934 0.880 -4.422 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.782 2.377 -4.089 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.876 0.625 -4.722 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.602 0.097 -5.803 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.990 3.247 -4.595 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.921 4.037 -6.174 1.00 0.00 H new ATOM 258 N CYS A 19 3.360 2.518 -1.131 1.00 0.00 N ATOM 259 CA CYS A 19 2.777 3.324 -0.020 1.00 0.00 C ATOM 260 C CYS A 19 1.985 4.509 -0.580 1.00 0.00 C ATOM 261 O CYS A 19 2.328 5.072 -1.599 1.00 0.00 O ATOM 262 CB CYS A 19 3.980 3.816 0.783 1.00 0.00 C ATOM 263 SG CYS A 19 3.667 3.571 2.549 1.00 0.00 S ATOM 0 H CYS A 19 4.294 2.801 -1.428 1.00 0.00 H new ATOM 0 HA CYS A 19 2.086 2.744 0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.877 3.274 0.483 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.161 4.871 0.578 1.00 0.00 H new ATOM 0 HG CYS A 19 2.853 2.570 2.711 1.00 0.00 H new ATOM 268 N ILE A 20 0.925 4.889 0.081 1.00 0.00 N ATOM 269 CA ILE A 20 0.107 6.039 -0.411 1.00 0.00 C ATOM 270 C ILE A 20 -0.606 6.705 0.771 1.00 0.00 C ATOM 271 O ILE A 20 -0.290 6.452 1.917 1.00 0.00 O ATOM 272 CB ILE A 20 -0.921 5.447 -1.391 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.403 4.137 -2.001 1.00 0.00 C ATOM 274 CG2 ILE A 20 -1.177 6.445 -2.520 1.00 0.00 C ATOM 275 CD1 ILE A 20 -1.499 3.504 -2.860 1.00 0.00 C ATOM 0 H ILE A 20 0.589 4.454 0.940 1.00 0.00 H new ATOM 0 HA ILE A 20 0.723 6.795 -0.898 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.841 5.245 -0.843 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.482 4.331 -2.607 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.103 3.449 -1.210 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.905 6.028 -3.216 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.565 7.375 -2.103 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.244 6.645 -3.047 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.130 2.574 -3.293 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.372 3.295 -2.241 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.777 4.191 -3.659 1.00 0.00 H new ATOM 287 N TYR A 21 -1.567 7.550 0.507 1.00 0.00 N ATOM 288 CA TYR A 21 -2.293 8.221 1.622 1.00 0.00 C ATOM 289 C TYR A 21 -3.713 8.586 1.182 1.00 0.00 C ATOM 290 O TYR A 21 -3.911 9.243 0.179 1.00 0.00 O ATOM 291 CB TYR A 21 -1.482 9.481 1.921 1.00 0.00 C ATOM 292 CG TYR A 21 -2.256 10.367 2.867 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.257 11.211 2.372 1.00 0.00 C ATOM 294 CD2 TYR A 21 -1.976 10.342 4.238 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.976 12.033 3.250 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.694 11.163 5.115 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.694 12.009 4.621 1.00 0.00 C ATOM 298 OH TYR A 21 -4.401 12.820 5.485 1.00 0.00 O ATOM 0 H TYR A 21 -1.879 7.803 -0.430 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.387 7.581 2.499 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.522 9.212 2.362 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.269 10.017 0.996 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.475 11.229 1.314 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.205 9.689 4.620 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.748 12.685 2.869 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.477 11.144 6.173 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.081 12.680 6.401 1.00 0.00 H new ATOM 308 N LEU A 22 -4.703 8.161 1.918 1.00 0.00 N ATOM 309 CA LEU A 22 -6.108 8.483 1.529 1.00 0.00 C ATOM 310 C LEU A 22 -6.541 9.820 2.133 1.00 0.00 C ATOM 311 O LEU A 22 -6.352 10.073 3.307 1.00 0.00 O ATOM 312 CB LEU A 22 -6.951 7.340 2.095 1.00 0.00 C ATOM 313 CG LEU A 22 -7.375 6.405 0.962 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.463 7.078 0.124 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.168 6.092 0.071 1.00 0.00 C ATOM 0 H LEU A 22 -4.602 7.607 2.769 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.220 8.577 0.449 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.379 6.788 2.841 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.831 7.739 2.599 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.762 5.478 1.387 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.765 6.411 -0.684 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.325 7.297 0.755 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.076 8.006 -0.297 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.474 5.425 -0.735 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.778 7.018 -0.352 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.392 5.610 0.666 1.00 0.00 H new ATOM 327 N VAL A 23 -7.125 10.679 1.340 1.00 0.00 N ATOM 328 CA VAL A 23 -7.574 11.999 1.871 1.00 0.00 C ATOM 329 C VAL A 23 -9.015 11.909 2.380 1.00 0.00 C ATOM 330 O VAL A 23 -9.429 12.672 3.230 1.00 0.00 O ATOM 331 CB VAL A 23 -7.475 12.965 0.694 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.596 12.674 -0.305 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.609 14.399 1.211 1.00 0.00 C ATOM 0 H VAL A 23 -7.310 10.524 0.349 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.965 12.328 2.713 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.512 12.841 0.198 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.523 13.365 -1.145 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.503 11.651 -0.668 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.562 12.799 0.185 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.539 15.095 0.375 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.574 14.519 1.704 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.810 14.605 1.923 1.00 0.00 H new ATOM 343 N ASP A 24 -9.779 10.972 1.884 1.00 0.00 N ATOM 344 CA ASP A 24 -11.184 10.832 2.367 1.00 0.00 C ATOM 345 C ASP A 24 -11.169 10.116 3.718 1.00 0.00 C ATOM 346 O ASP A 24 -12.139 10.109 4.450 1.00 0.00 O ATOM 347 CB ASP A 24 -11.890 9.981 1.310 1.00 0.00 C ATOM 348 CG ASP A 24 -11.539 10.505 -0.084 1.00 0.00 C ATOM 349 OD1 ASP A 24 -10.515 10.098 -0.609 1.00 0.00 O ATOM 350 OD2 ASP A 24 -12.300 11.304 -0.604 1.00 0.00 O ATOM 0 H ASP A 24 -9.494 10.302 1.170 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.688 11.789 2.502 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.587 8.938 1.405 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -12.969 10.014 1.462 1.00 0.00 H new ATOM 355 N MET A 25 -10.051 9.533 4.053 1.00 0.00 N ATOM 356 CA MET A 25 -9.909 8.827 5.351 1.00 0.00 C ATOM 357 C MET A 25 -8.448 8.922 5.787 1.00 0.00 C ATOM 358 O MET A 25 -7.731 7.943 5.790 1.00 0.00 O ATOM 359 CB MET A 25 -10.300 7.375 5.070 1.00 0.00 C ATOM 360 CG MET A 25 -10.918 6.760 6.326 1.00 0.00 C ATOM 361 SD MET A 25 -12.710 7.004 6.300 1.00 0.00 S ATOM 362 CE MET A 25 -13.146 5.398 5.591 1.00 0.00 C ATOM 0 H MET A 25 -9.216 9.518 3.468 1.00 0.00 H new ATOM 0 HA MET A 25 -10.529 9.248 6.142 1.00 0.00 H new ATOM 0 HB2 MET A 25 -11.010 7.332 4.244 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.423 6.803 4.766 1.00 0.00 H new ATOM 0 HG2 MET A 25 -10.686 5.696 6.374 1.00 0.00 H new ATOM 0 HG3 MET A 25 -10.491 7.220 7.217 1.00 0.00 H new ATOM 0 HE1 MET A 25 -14.229 5.329 5.484 1.00 0.00 H new ATOM 0 HE2 MET A 25 -12.677 5.293 4.613 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.795 4.603 6.249 1.00 0.00 H new ATOM 372 N SER A 26 -8.008 10.114 6.117 1.00 0.00 N ATOM 373 CA SER A 26 -6.586 10.335 6.527 1.00 0.00 C ATOM 374 C SER A 26 -5.992 9.090 7.186 1.00 0.00 C ATOM 375 O SER A 26 -6.053 8.912 8.386 1.00 0.00 O ATOM 376 CB SER A 26 -6.638 11.497 7.515 1.00 0.00 C ATOM 377 OG SER A 26 -7.667 11.259 8.467 1.00 0.00 O ATOM 0 H SER A 26 -8.585 10.955 6.119 1.00 0.00 H new ATOM 0 HA SER A 26 -5.950 10.549 5.668 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.678 11.604 8.019 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.825 12.431 6.986 1.00 0.00 H new ATOM 0 HG SER A 26 -7.571 10.355 8.834 1.00 0.00 H new ATOM 383 N GLN A 27 -5.416 8.230 6.394 1.00 0.00 N ATOM 384 CA GLN A 27 -4.805 6.987 6.936 1.00 0.00 C ATOM 385 C GLN A 27 -3.802 6.430 5.922 1.00 0.00 C ATOM 386 O GLN A 27 -3.974 6.573 4.725 1.00 0.00 O ATOM 387 CB GLN A 27 -5.977 6.023 7.130 1.00 0.00 C ATOM 388 CG GLN A 27 -5.451 4.592 7.250 1.00 0.00 C ATOM 389 CD GLN A 27 -5.989 3.957 8.533 1.00 0.00 C ATOM 390 OE1 GLN A 27 -5.242 3.389 9.304 1.00 0.00 O ATOM 391 NE2 GLN A 27 -7.266 4.028 8.795 1.00 0.00 N ATOM 0 H GLN A 27 -5.342 8.338 5.382 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.264 7.151 7.868 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.537 6.291 8.026 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.666 6.098 6.289 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.760 4.006 6.384 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.361 4.594 7.262 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.894 4.505 8.148 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.636 3.607 9.647 1.00 0.00 H new ATOM 400 N ASN A 28 -2.757 5.801 6.383 1.00 0.00 N ATOM 401 CA ASN A 28 -1.750 5.244 5.435 1.00 0.00 C ATOM 402 C ASN A 28 -2.407 4.224 4.504 1.00 0.00 C ATOM 403 O ASN A 28 -3.066 3.302 4.941 1.00 0.00 O ATOM 404 CB ASN A 28 -0.700 4.568 6.317 1.00 0.00 C ATOM 405 CG ASN A 28 0.425 5.557 6.622 1.00 0.00 C ATOM 406 OD1 ASN A 28 1.058 6.072 5.722 1.00 0.00 O ATOM 407 ND2 ASN A 28 0.703 5.846 7.864 1.00 0.00 N ATOM 0 H ASN A 28 -2.556 5.648 7.371 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.311 6.015 4.802 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.157 4.223 7.245 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.299 3.689 5.813 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.452 6.504 8.079 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.171 5.414 8.620 1.00 0.00 H new ATOM 414 N TYR A 29 -2.231 4.382 3.222 1.00 0.00 N ATOM 415 CA TYR A 29 -2.843 3.423 2.261 1.00 0.00 C ATOM 416 C TYR A 29 -1.753 2.706 1.464 1.00 0.00 C ATOM 417 O TYR A 29 -1.091 3.295 0.635 1.00 0.00 O ATOM 418 CB TYR A 29 -3.702 4.285 1.339 1.00 0.00 C ATOM 419 CG TYR A 29 -4.421 3.400 0.348 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.703 2.750 -0.664 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.808 3.230 0.441 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.372 1.932 -1.582 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.476 2.412 -0.478 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.758 1.764 -1.488 1.00 0.00 C ATOM 425 OH TYR A 29 -6.417 0.957 -2.395 1.00 0.00 O ATOM 0 H TYR A 29 -1.689 5.135 2.798 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.428 2.652 2.761 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.424 4.855 1.924 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.078 5.007 0.812 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.633 2.880 -0.736 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.362 3.730 1.222 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.819 1.431 -2.362 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.546 2.281 -0.407 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.375 0.947 -2.189 1.00 0.00 H new ATOM 435 N CYS A 30 -1.560 1.440 1.708 1.00 0.00 N ATOM 436 CA CYS A 30 -0.510 0.689 0.961 1.00 0.00 C ATOM 437 C CYS A 30 -1.157 -0.353 0.046 1.00 0.00 C ATOM 438 O CYS A 30 -1.699 -1.340 0.502 1.00 0.00 O ATOM 439 CB CYS A 30 0.332 0.002 2.035 1.00 0.00 C ATOM 440 SG CYS A 30 1.684 1.095 2.538 1.00 0.00 S ATOM 0 H CYS A 30 -2.083 0.892 2.391 1.00 0.00 H new ATOM 0 HA CYS A 30 0.091 1.343 0.329 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.289 -0.245 2.896 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.733 -0.936 1.652 1.00 0.00 H new ATOM 0 HG CYS A 30 2.752 0.389 2.762 1.00 0.00 H new ATOM 445 N ARG A 31 -1.097 -0.148 -1.241 1.00 0.00 N ATOM 446 CA ARG A 31 -1.705 -1.140 -2.176 1.00 0.00 C ATOM 447 C ARG A 31 -0.743 -2.310 -2.388 1.00 0.00 C ATOM 448 O ARG A 31 0.389 -2.128 -2.790 1.00 0.00 O ATOM 449 CB ARG A 31 -1.927 -0.384 -3.489 1.00 0.00 C ATOM 450 CG ARG A 31 -2.168 -1.388 -4.622 1.00 0.00 C ATOM 451 CD ARG A 31 -3.514 -1.097 -5.291 1.00 0.00 C ATOM 452 NE ARG A 31 -3.323 0.209 -5.982 1.00 0.00 N ATOM 453 CZ ARG A 31 -4.187 0.605 -6.877 1.00 0.00 C ATOM 454 NH1 ARG A 31 -4.027 0.274 -8.129 1.00 0.00 N ATOM 455 NH2 ARG A 31 -5.209 1.334 -6.519 1.00 0.00 N ATOM 0 H ARG A 31 -0.656 0.658 -1.685 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.637 -1.551 -1.789 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.781 0.287 -3.395 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.059 0.235 -3.716 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.365 -1.323 -5.356 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.159 -2.404 -4.228 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.782 -1.882 -5.998 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.317 -1.042 -4.556 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.518 0.793 -5.756 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.227 -0.294 -8.408 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.702 0.583 -8.829 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.332 1.594 -5.540 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.884 1.644 -7.218 1.00 0.00 H new ATOM 469 N CYS A 32 -1.183 -3.507 -2.122 1.00 0.00 N ATOM 470 CA CYS A 32 -0.285 -4.684 -2.313 1.00 0.00 C ATOM 471 C CYS A 32 -0.232 -5.075 -3.790 1.00 0.00 C ATOM 472 O CYS A 32 -0.881 -4.475 -4.626 1.00 0.00 O ATOM 473 CB CYS A 32 -0.900 -5.812 -1.480 1.00 0.00 C ATOM 474 SG CYS A 32 -0.673 -5.449 0.279 1.00 0.00 S ATOM 0 H CYS A 32 -2.120 -3.723 -1.782 1.00 0.00 H new ATOM 0 HA CYS A 32 0.737 -4.469 -2.003 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.961 -5.911 -1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.429 -6.763 -1.731 1.00 0.00 H new ATOM 0 HG CYS A 32 0.596 -5.451 0.562 1.00 0.00 H new ATOM 479 N GLU A 33 0.537 -6.073 -4.120 1.00 0.00 N ATOM 480 CA GLU A 33 0.636 -6.501 -5.542 1.00 0.00 C ATOM 481 C GLU A 33 -0.558 -7.382 -5.912 1.00 0.00 C ATOM 482 O GLU A 33 -0.722 -8.471 -5.398 1.00 0.00 O ATOM 483 CB GLU A 33 1.941 -7.295 -5.620 1.00 0.00 C ATOM 484 CG GLU A 33 1.953 -8.142 -6.893 1.00 0.00 C ATOM 485 CD GLU A 33 3.394 -8.521 -7.239 1.00 0.00 C ATOM 486 OE1 GLU A 33 3.951 -9.353 -6.541 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.916 -7.973 -8.195 1.00 0.00 O ATOM 0 H GLU A 33 1.103 -6.612 -3.465 1.00 0.00 H new ATOM 0 HA GLU A 33 0.630 -5.658 -6.233 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.793 -6.615 -5.616 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.041 -7.936 -4.744 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.353 -9.041 -6.750 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.504 -7.587 -7.716 1.00 0.00 H new ATOM 494 N VAL A 34 -1.391 -6.920 -6.801 1.00 0.00 N ATOM 495 CA VAL A 34 -2.573 -7.731 -7.205 1.00 0.00 C ATOM 496 C VAL A 34 -2.139 -9.169 -7.499 1.00 0.00 C ATOM 497 O VAL A 34 -1.574 -9.459 -8.535 1.00 0.00 O ATOM 498 CB VAL A 34 -3.109 -7.057 -8.469 1.00 0.00 C ATOM 499 CG1 VAL A 34 -4.396 -7.752 -8.911 1.00 0.00 C ATOM 500 CG2 VAL A 34 -3.409 -5.584 -8.175 1.00 0.00 C ATOM 0 H VAL A 34 -1.305 -6.016 -7.266 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.332 -7.779 -6.424 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.363 -7.129 -9.260 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.778 -7.272 -9.812 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -4.190 -8.802 -9.119 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.140 -7.679 -8.118 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.791 -5.104 -9.076 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.155 -5.516 -7.383 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.495 -5.083 -7.857 1.00 0.00 H new ATOM 510 N GLY A 35 -2.395 -10.072 -6.592 1.00 0.00 N ATOM 511 CA GLY A 35 -1.992 -11.489 -6.815 1.00 0.00 C ATOM 512 C GLY A 35 -1.584 -12.125 -5.483 1.00 0.00 C ATOM 513 O GLY A 35 -1.417 -13.324 -5.383 1.00 0.00 O ATOM 0 H GLY A 35 -2.866 -9.889 -5.706 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.817 -12.047 -7.258 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.162 -11.535 -7.520 1.00 0.00 H new ATOM 517 N TYR A 36 -1.423 -11.333 -4.457 1.00 0.00 N ATOM 518 CA TYR A 36 -1.026 -11.897 -3.134 1.00 0.00 C ATOM 519 C TYR A 36 -2.248 -12.497 -2.435 1.00 0.00 C ATOM 520 O TYR A 36 -3.372 -12.282 -2.843 1.00 0.00 O ATOM 521 CB TYR A 36 -0.478 -10.704 -2.346 1.00 0.00 C ATOM 522 CG TYR A 36 1.024 -10.819 -2.251 1.00 0.00 C ATOM 523 CD1 TYR A 36 1.833 -10.330 -3.285 1.00 0.00 C ATOM 524 CD2 TYR A 36 1.609 -11.424 -1.133 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.226 -10.446 -3.199 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.000 -11.543 -1.051 1.00 0.00 C ATOM 527 CZ TYR A 36 3.808 -11.054 -2.082 1.00 0.00 C ATOM 528 OH TYR A 36 5.180 -11.174 -1.999 1.00 0.00 O ATOM 0 H TYR A 36 -1.549 -10.321 -4.477 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.289 -12.695 -3.222 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.753 -9.771 -2.838 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.917 -10.680 -1.348 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.382 -9.864 -4.149 1.00 0.00 H new ATOM 0 HD2 TYR A 36 0.987 -11.799 -0.334 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.850 -10.066 -3.994 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.451 -12.013 -0.190 1.00 0.00 H new ATOM 0 HH TYR A 36 5.415 -12.099 -1.775 1.00 0.00 H new ATOM 538 N THR A 37 -2.044 -13.252 -1.389 1.00 0.00 N ATOM 539 CA THR A 37 -3.216 -13.860 -0.684 1.00 0.00 C ATOM 540 C THR A 37 -3.442 -13.180 0.666 1.00 0.00 C ATOM 541 O THR A 37 -3.863 -13.798 1.624 1.00 0.00 O ATOM 542 CB THR A 37 -2.877 -15.345 -0.493 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.648 -15.868 0.580 1.00 0.00 O ATOM 544 CG2 THR A 37 -1.389 -15.518 -0.179 1.00 0.00 C ATOM 0 H THR A 37 -1.130 -13.474 -0.994 1.00 0.00 H new ATOM 0 HA THR A 37 -4.133 -13.735 -1.259 1.00 0.00 H new ATOM 0 HB THR A 37 -3.107 -15.881 -1.414 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.292 -15.193 0.879 1.00 0.00 H new ATOM 0 HG21 THR A 37 -1.166 -16.577 -0.047 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.795 -15.122 -1.003 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.145 -14.979 0.736 1.00 0.00 H new ATOM 552 N GLY A 38 -3.174 -11.909 0.749 1.00 0.00 N ATOM 553 CA GLY A 38 -3.381 -11.187 2.035 1.00 0.00 C ATOM 554 C GLY A 38 -3.471 -9.685 1.766 1.00 0.00 C ATOM 555 O GLY A 38 -2.967 -9.190 0.778 1.00 0.00 O ATOM 0 H GLY A 38 -2.820 -11.337 -0.018 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.294 -11.536 2.518 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.558 -11.396 2.719 1.00 0.00 H new ATOM 559 N VAL A 39 -4.101 -8.952 2.643 1.00 0.00 N ATOM 560 CA VAL A 39 -4.212 -7.479 2.443 1.00 0.00 C ATOM 561 C VAL A 39 -2.990 -6.780 3.043 1.00 0.00 C ATOM 562 O VAL A 39 -3.075 -5.676 3.546 1.00 0.00 O ATOM 563 CB VAL A 39 -5.483 -7.073 3.189 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.258 -7.221 4.694 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.819 -5.616 2.865 1.00 0.00 C ATOM 0 H VAL A 39 -4.544 -9.309 3.490 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.255 -7.203 1.389 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.308 -7.714 2.880 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.163 -6.932 5.227 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.016 -8.258 4.925 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.434 -6.578 5.004 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.725 -5.325 3.396 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.994 -4.975 3.176 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.977 -5.509 1.792 1.00 0.00 H new ATOM 575 N ARG A 40 -1.853 -7.419 2.996 1.00 0.00 N ATOM 576 CA ARG A 40 -0.622 -6.807 3.566 1.00 0.00 C ATOM 577 C ARG A 40 0.604 -7.276 2.771 1.00 0.00 C ATOM 578 O ARG A 40 1.724 -7.206 3.234 1.00 0.00 O ATOM 579 CB ARG A 40 -0.580 -7.309 5.009 1.00 0.00 C ATOM 580 CG ARG A 40 0.681 -6.785 5.704 1.00 0.00 C ATOM 581 CD ARG A 40 1.472 -7.946 6.322 1.00 0.00 C ATOM 582 NE ARG A 40 1.343 -9.084 5.366 1.00 0.00 N ATOM 583 CZ ARG A 40 1.182 -10.296 5.818 1.00 0.00 C ATOM 584 NH1 ARG A 40 1.819 -10.686 6.889 1.00 0.00 N ATOM 585 NH2 ARG A 40 0.382 -11.121 5.199 1.00 0.00 N ATOM 0 H ARG A 40 -1.725 -8.344 2.585 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.621 -5.718 3.521 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.468 -6.975 5.546 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.589 -8.399 5.025 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.305 -6.253 4.986 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.406 -6.070 6.480 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.518 -7.673 6.466 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.074 -8.212 7.301 1.00 0.00 H new ATOM 0 HE ARG A 40 1.381 -8.914 4.361 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.444 -10.042 7.374 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.692 -11.635 7.241 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.116 -10.817 4.363 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.255 -12.070 5.552 1.00 0.00 H new ATOM 599 N CYS A 41 0.384 -7.744 1.568 1.00 0.00 N ATOM 600 CA CYS A 41 1.506 -8.221 0.699 1.00 0.00 C ATOM 601 C CYS A 41 2.656 -8.797 1.529 1.00 0.00 C ATOM 602 O CYS A 41 3.534 -8.088 1.981 1.00 0.00 O ATOM 603 CB CYS A 41 1.968 -6.997 -0.100 1.00 0.00 C ATOM 604 SG CYS A 41 2.232 -5.586 1.003 1.00 0.00 S ATOM 0 H CYS A 41 -0.541 -7.817 1.144 1.00 0.00 H new ATOM 0 HA CYS A 41 1.176 -9.027 0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.891 -7.229 -0.631 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.222 -6.743 -0.853 1.00 0.00 H new ATOM 0 HG CYS A 41 2.533 -6.015 2.192 1.00 0.00 H new ATOM 609 N GLU A 42 2.655 -10.085 1.719 1.00 0.00 N ATOM 610 CA GLU A 42 3.744 -10.740 2.505 1.00 0.00 C ATOM 611 C GLU A 42 3.903 -12.196 2.064 1.00 0.00 C ATOM 612 O GLU A 42 4.999 -12.715 1.989 1.00 0.00 O ATOM 613 CB GLU A 42 3.292 -10.666 3.960 1.00 0.00 C ATOM 614 CG GLU A 42 4.391 -11.227 4.866 1.00 0.00 C ATOM 615 CD GLU A 42 4.398 -12.754 4.776 1.00 0.00 C ATOM 616 OE1 GLU A 42 3.359 -13.347 5.014 1.00 0.00 O ATOM 617 OE2 GLU A 42 5.444 -13.304 4.469 1.00 0.00 O ATOM 0 H GLU A 42 1.942 -10.721 1.362 1.00 0.00 H new ATOM 0 HA GLU A 42 4.708 -10.253 2.359 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.074 -9.633 4.232 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.371 -11.232 4.095 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.361 -10.830 4.567 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.222 -10.914 5.896 1.00 0.00 H new ATOM 624 N HIS A 43 2.819 -12.854 1.750 1.00 0.00 N ATOM 625 CA HIS A 43 2.917 -14.266 1.291 1.00 0.00 C ATOM 626 C HIS A 43 2.274 -14.403 -0.095 1.00 0.00 C ATOM 627 O HIS A 43 1.088 -14.181 -0.281 1.00 0.00 O ATOM 628 CB HIS A 43 2.189 -15.111 2.346 1.00 0.00 C ATOM 629 CG HIS A 43 0.795 -14.593 2.587 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.324 -13.398 3.075 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 -0.325 -15.367 2.341 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -1.066 -13.430 3.131 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -1.406 -14.640 2.677 1.00 0.00 N flip ATOM 0 H HIS A 43 1.873 -12.474 1.792 1.00 0.00 H new ATOM 0 HA HIS A 43 3.950 -14.599 1.192 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.143 -16.149 2.017 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.752 -15.097 3.279 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -0.331 -16.374 1.950 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.728 -12.646 3.469 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -2.367 -14.972 2.595 1.00 0.00 H new ATOM 641 N PHE A 44 3.070 -14.750 -1.071 1.00 0.00 N ATOM 642 CA PHE A 44 2.558 -14.891 -2.466 1.00 0.00 C ATOM 643 C PHE A 44 1.845 -16.235 -2.642 1.00 0.00 C ATOM 644 O PHE A 44 2.466 -17.278 -2.686 1.00 0.00 O ATOM 645 CB PHE A 44 3.822 -14.830 -3.327 1.00 0.00 C ATOM 646 CG PHE A 44 3.465 -14.630 -4.783 1.00 0.00 C ATOM 647 CD1 PHE A 44 2.733 -13.506 -5.183 1.00 0.00 C ATOM 648 CD2 PHE A 44 3.882 -15.566 -5.738 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.419 -13.317 -6.534 1.00 0.00 C ATOM 650 CE2 PHE A 44 3.565 -15.379 -7.089 1.00 0.00 C ATOM 651 CZ PHE A 44 2.835 -14.253 -7.487 1.00 0.00 C ATOM 0 H PHE A 44 4.065 -14.944 -0.960 1.00 0.00 H new ATOM 0 HA PHE A 44 1.831 -14.123 -2.732 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.460 -14.014 -2.988 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.393 -15.751 -3.210 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.410 -12.783 -4.448 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.449 -16.433 -5.432 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.855 -12.448 -6.841 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.884 -16.103 -7.824 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.593 -14.107 -8.529 1.00 0.00 H new ATOM 661 N PHE A 45 0.545 -16.213 -2.749 1.00 0.00 N ATOM 662 CA PHE A 45 -0.212 -17.484 -2.930 1.00 0.00 C ATOM 663 C PHE A 45 0.116 -18.082 -4.304 1.00 0.00 C ATOM 664 O PHE A 45 0.104 -19.283 -4.494 1.00 0.00 O ATOM 665 CB PHE A 45 -1.692 -17.069 -2.809 1.00 0.00 C ATOM 666 CG PHE A 45 -2.467 -17.394 -4.068 1.00 0.00 C ATOM 667 CD1 PHE A 45 -2.668 -18.726 -4.449 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.984 -16.356 -4.851 1.00 0.00 C ATOM 669 CE1 PHE A 45 -3.386 -19.018 -5.614 1.00 0.00 C ATOM 670 CE2 PHE A 45 -3.702 -16.648 -6.015 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.904 -17.980 -6.398 1.00 0.00 C ATOM 0 H PHE A 45 -0.027 -15.369 -2.719 1.00 0.00 H new ATOM 0 HA PHE A 45 0.038 -18.253 -2.199 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.145 -17.580 -1.960 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.755 -16.000 -2.608 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -2.269 -19.527 -3.844 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.828 -15.329 -4.556 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -3.541 -20.045 -5.909 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.101 -15.846 -6.619 1.00 0.00 H new ATOM 0 HZ PHE A 45 -4.459 -18.206 -7.297 1.00 0.00 H new ATOM 681 N LEU A 46 0.408 -17.246 -5.259 1.00 0.00 N ATOM 682 CA LEU A 46 0.738 -17.747 -6.623 1.00 0.00 C ATOM 683 C LEU A 46 2.190 -18.228 -6.672 1.00 0.00 C ATOM 684 O LEU A 46 2.672 -18.703 -5.656 1.00 0.00 O ATOM 685 CB LEU A 46 0.539 -16.541 -7.542 1.00 0.00 C ATOM 686 CG LEU A 46 -0.953 -16.227 -7.658 1.00 0.00 C ATOM 687 CD1 LEU A 46 -1.153 -14.711 -7.695 1.00 0.00 C ATOM 688 CD2 LEU A 46 -1.506 -16.845 -8.945 1.00 0.00 C ATOM 689 OXT LEU A 46 2.796 -18.116 -7.726 1.00 0.00 O ATOM 0 H LEU A 46 0.433 -16.232 -5.154 1.00 0.00 H new ATOM 0 HA LEU A 46 0.115 -18.592 -6.917 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.073 -15.677 -7.146 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.955 -16.749 -8.528 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.480 -16.643 -6.799 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.216 -14.486 -7.778 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.759 -14.270 -6.780 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.626 -14.295 -8.554 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.570 -16.621 -9.028 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.979 -16.429 -9.804 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.363 -17.925 -8.920 1.00 0.00 H new