USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 284 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 20 THR OG1 : rot -93:sc= -0.0869! USER MOD Set 1.2: A 35 HIS : no HE2:sc= -2.06 K(o=-2.1,f=-13!) USER MOD Set 2.1: A 18 HIS : no HD1:sc= -0.796 X(o=-1.3,f=-0.87) USER MOD Set 2.2: A 38 TYR OH : rot 180:sc= -0.521 USER MOD Single : A 4 HIS : no HD1:sc= -0.162 X(o=-0.16,f=-0.64) USER MOD Single : A 6 ASN : amide:sc= -1.13 X(o=-1.1,f=-0.92) USER MOD Single : A 11 SER OG : rot -1:sc= 0.347 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 13 THR OG1 : rot -43:sc= 0.976 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 29 LYS NZ :NH3+ 168:sc= -0.486 (180deg=-0.82) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.224 K(o=-0.22,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 -0.134 15.254 3.243 1.00 0.00 N ATOM 45 CA HIS A 4 -0.315 14.319 4.341 1.00 0.00 C ATOM 46 C HIS A 4 -0.485 12.903 3.786 1.00 0.00 C ATOM 47 O HIS A 4 0.132 11.961 4.281 1.00 0.00 O ATOM 48 CB HIS A 4 -1.481 14.750 5.233 1.00 0.00 C ATOM 49 CG HIS A 4 -2.770 14.990 4.485 1.00 0.00 C ATOM 50 ND1 HIS A 4 -3.692 13.988 4.238 1.00 0.00 N ATOM 51 CD2 HIS A 4 -3.283 16.128 3.936 1.00 0.00 C ATOM 52 CE1 HIS A 4 -4.709 14.510 3.568 1.00 0.00 C ATOM 53 NE2 HIS A 4 -4.453 15.837 3.380 1.00 0.00 N ATOM 0 HA HIS A 4 0.572 14.319 4.975 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.649 13.983 5.989 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.204 15.663 5.760 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.816 17.102 3.951 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.586 13.979 3.230 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.060 16.496 2.893 1.00 0.00 H new ATOM 61 N PHE A 5 -1.323 12.799 2.765 1.00 0.00 N ATOM 62 CA PHE A 5 -1.584 11.513 2.140 1.00 0.00 C ATOM 63 C PHE A 5 -2.815 11.584 1.235 1.00 0.00 C ATOM 64 O PHE A 5 -3.627 12.500 1.355 1.00 0.00 O ATOM 65 CB PHE A 5 -1.852 10.514 3.267 1.00 0.00 C ATOM 66 CG PHE A 5 -0.765 9.447 3.424 1.00 0.00 C ATOM 67 CD1 PHE A 5 -0.399 8.688 2.358 1.00 0.00 C ATOM 68 CD2 PHE A 5 -0.166 9.260 4.631 1.00 0.00 C ATOM 69 CE1 PHE A 5 0.609 7.698 2.503 1.00 0.00 C ATOM 70 CE2 PHE A 5 0.843 8.270 4.777 1.00 0.00 C ATOM 71 CZ PHE A 5 1.208 7.510 3.710 1.00 0.00 C ATOM 0 H PHE A 5 -1.830 13.584 2.355 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.732 11.217 1.528 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.950 11.059 4.206 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.807 10.021 3.083 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.875 8.838 1.400 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.457 9.864 5.478 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.900 7.095 1.656 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.320 8.121 5.735 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.974 6.757 3.821 1.00 0.00 H new ATOM 81 N ASN A 6 -2.914 10.604 0.348 1.00 0.00 N ATOM 82 CA ASN A 6 -4.054 10.519 -0.550 1.00 0.00 C ATOM 83 C ASN A 6 -4.037 9.165 -1.262 1.00 0.00 C ATOM 84 O ASN A 6 -3.265 8.278 -0.899 1.00 0.00 O ATOM 85 CB ASN A 6 -3.998 11.615 -1.616 1.00 0.00 C ATOM 86 CG ASN A 6 -3.027 11.239 -2.738 1.00 0.00 C ATOM 87 OD1 ASN A 6 -3.408 11.023 -3.876 1.00 0.00 O ATOM 88 ND2 ASN A 6 -1.756 11.177 -2.354 1.00 0.00 N ATOM 0 H ASN A 6 -2.224 9.862 0.232 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.961 10.639 0.043 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -4.993 11.776 -2.030 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -3.687 12.555 -1.160 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -1.030 10.936 -3.029 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -1.506 11.370 -1.384 1.00 0.00 H new ATOM 95 N ASP A 7 -4.898 9.048 -2.263 1.00 0.00 N ATOM 96 CA ASP A 7 -4.985 7.821 -3.035 1.00 0.00 C ATOM 97 C ASP A 7 -3.632 7.538 -3.692 1.00 0.00 C ATOM 98 O ASP A 7 -2.731 8.375 -3.651 1.00 0.00 O ATOM 99 CB ASP A 7 -6.033 7.941 -4.143 1.00 0.00 C ATOM 100 CG ASP A 7 -7.427 8.357 -3.672 1.00 0.00 C ATOM 101 OD1 ASP A 7 -7.620 9.462 -3.143 1.00 0.00 O ATOM 102 OD2 ASP A 7 -8.353 7.480 -3.870 1.00 0.00 O ATOM 0 H ASP A 7 -5.541 9.783 -2.557 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.267 7.016 -2.357 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.682 8.667 -4.877 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.110 6.982 -4.655 1.00 0.00 H new ATOM 107 N CYS A 8 -3.532 6.356 -4.282 1.00 0.00 N ATOM 108 CA CYS A 8 -2.297 5.944 -4.928 1.00 0.00 C ATOM 109 C CYS A 8 -2.653 5.226 -6.230 1.00 0.00 C ATOM 110 O CYS A 8 -3.528 4.361 -6.247 1.00 0.00 O ATOM 111 CB CYS A 8 -1.443 5.070 -4.008 1.00 0.00 C ATOM 112 SG CYS A 8 -1.651 3.268 -4.251 1.00 0.00 S ATOM 0 H CYS A 8 -4.286 5.670 -4.326 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.690 6.821 -5.153 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.394 5.324 -4.160 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.684 5.313 -2.973 1.00 0.00 H new ATOM 117 N PRO A 9 -1.983 5.567 -7.340 1.00 0.00 N ATOM 118 CA PRO A 9 -2.175 4.833 -8.593 1.00 0.00 C ATOM 119 C PRO A 9 -1.619 3.420 -8.525 1.00 0.00 C ATOM 120 O PRO A 9 -0.487 3.215 -8.087 1.00 0.00 O ATOM 121 CB PRO A 9 -1.437 5.683 -9.629 1.00 0.00 C ATOM 122 CG PRO A 9 -0.376 6.379 -8.826 1.00 0.00 C ATOM 123 CD PRO A 9 -1.007 6.661 -7.493 1.00 0.00 C ATOM 0 HA PRO A 9 -3.229 4.696 -8.833 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.004 5.067 -10.417 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.106 6.395 -10.112 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.509 5.752 -8.717 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.056 7.301 -9.312 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.270 6.657 -6.690 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.491 7.637 -7.476 1.00 0.00 H new ATOM 131 N ASP A 10 -2.437 2.474 -8.963 1.00 0.00 N ATOM 132 CA ASP A 10 -2.045 1.075 -8.937 1.00 0.00 C ATOM 133 C ASP A 10 -0.803 0.882 -9.810 1.00 0.00 C ATOM 134 O ASP A 10 0.191 0.310 -9.365 1.00 0.00 O ATOM 135 CB ASP A 10 -3.156 0.181 -9.491 1.00 0.00 C ATOM 136 CG ASP A 10 -3.721 0.615 -10.844 1.00 0.00 C ATOM 137 OD1 ASP A 10 -4.338 1.684 -10.966 1.00 0.00 O ATOM 138 OD2 ASP A 10 -3.503 -0.205 -11.815 1.00 0.00 O ATOM 0 H ASP A 10 -3.369 2.649 -9.338 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.844 0.800 -7.902 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.772 -0.835 -9.584 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.971 0.149 -8.767 1.00 0.00 H new ATOM 143 N SER A 11 -0.901 1.370 -11.038 1.00 0.00 N ATOM 144 CA SER A 11 0.197 1.247 -11.983 1.00 0.00 C ATOM 145 C SER A 11 0.839 -0.137 -11.860 1.00 0.00 C ATOM 146 O SER A 11 2.050 -0.279 -12.019 1.00 0.00 O ATOM 147 CB SER A 11 1.243 2.340 -11.756 1.00 0.00 C ATOM 148 OG SER A 11 1.872 2.221 -10.482 1.00 0.00 O ATOM 0 H SER A 11 -1.724 1.851 -11.401 1.00 0.00 H new ATOM 0 HA SER A 11 -0.202 1.368 -12.990 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.999 2.287 -12.540 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.769 3.318 -11.836 1.00 0.00 H new ATOM 0 HG SER A 11 1.492 1.457 -10.000 1.00 0.00 H new ATOM 154 N HIS A 12 -0.001 -1.121 -11.579 1.00 0.00 N ATOM 155 CA HIS A 12 0.477 -2.479 -11.377 1.00 0.00 C ATOM 156 C HIS A 12 1.646 -2.468 -10.390 1.00 0.00 C ATOM 157 O HIS A 12 1.440 -2.489 -9.178 1.00 0.00 O ATOM 158 CB HIS A 12 0.834 -3.133 -12.712 1.00 0.00 C ATOM 159 CG HIS A 12 -0.363 -3.548 -13.533 1.00 0.00 C ATOM 160 ND1 HIS A 12 -1.306 -2.644 -13.993 1.00 0.00 N ATOM 161 CD2 HIS A 12 -0.763 -4.776 -13.972 1.00 0.00 C ATOM 162 CE1 HIS A 12 -2.226 -3.310 -14.676 1.00 0.00 C ATOM 163 NE2 HIS A 12 -1.887 -4.631 -14.661 1.00 0.00 N ATOM 0 H HIS A 12 -1.010 -1.006 -11.486 1.00 0.00 H new ATOM 0 HA HIS A 12 -0.316 -3.088 -10.942 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.438 -2.438 -13.295 1.00 0.00 H new ATOM 0 HB3 HIS A 12 1.452 -4.010 -12.521 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.251 -5.709 -13.789 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.092 -2.882 -15.159 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.412 -5.384 -15.106 1.00 0.00 H new ATOM 171 N THR A 13 2.849 -2.437 -10.947 1.00 0.00 N ATOM 172 CA THR A 13 4.050 -2.408 -10.130 1.00 0.00 C ATOM 173 C THR A 13 3.955 -3.440 -9.005 1.00 0.00 C ATOM 174 O THR A 13 4.619 -3.306 -7.978 1.00 0.00 O ATOM 175 CB THR A 13 4.246 -0.976 -9.627 1.00 0.00 C ATOM 176 OG1 THR A 13 5.517 -1.006 -8.984 1.00 0.00 O ATOM 177 CG2 THR A 13 3.269 -0.610 -8.508 1.00 0.00 C ATOM 0 H THR A 13 3.017 -2.431 -11.953 1.00 0.00 H new ATOM 0 HA THR A 13 4.930 -2.687 -10.710 1.00 0.00 H new ATOM 0 HB THR A 13 4.124 -0.279 -10.456 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.594 -1.824 -8.450 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.451 0.416 -8.187 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.246 -0.700 -8.874 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.413 -1.285 -7.664 1.00 0.00 H new ATOM 185 N GLN A 14 3.125 -4.446 -9.236 1.00 0.00 N ATOM 186 CA GLN A 14 2.942 -5.505 -8.257 1.00 0.00 C ATOM 187 C GLN A 14 2.736 -4.910 -6.864 1.00 0.00 C ATOM 188 O GLN A 14 3.465 -5.238 -5.930 1.00 0.00 O ATOM 189 CB GLN A 14 4.126 -6.474 -8.271 1.00 0.00 C ATOM 190 CG GLN A 14 4.232 -7.193 -9.616 1.00 0.00 C ATOM 191 CD GLN A 14 5.373 -8.211 -9.605 1.00 0.00 C ATOM 192 OE1 GLN A 14 6.467 -7.961 -10.083 1.00 0.00 O ATOM 193 NE2 GLN A 14 5.058 -9.372 -9.036 1.00 0.00 N ATOM 0 H GLN A 14 2.572 -4.551 -10.086 1.00 0.00 H new ATOM 0 HA GLN A 14 2.049 -6.070 -8.524 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.049 -5.929 -8.073 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.010 -7.206 -7.472 1.00 0.00 H new ATOM 0 HG2 GLN A 14 3.292 -7.698 -9.838 1.00 0.00 H new ATOM 0 HG3 GLN A 14 4.397 -6.465 -10.410 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.123 -9.516 -8.655 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.752 -10.118 -8.981 1.00 0.00 H new ATOM 202 N PHE A 15 1.737 -4.044 -6.767 1.00 0.00 N ATOM 203 CA PHE A 15 1.428 -3.396 -5.504 1.00 0.00 C ATOM 204 C PHE A 15 0.408 -4.209 -4.704 1.00 0.00 C ATOM 205 O PHE A 15 0.301 -5.422 -4.879 1.00 0.00 O ATOM 206 CB PHE A 15 0.825 -2.030 -5.838 1.00 0.00 C ATOM 207 CG PHE A 15 1.291 -0.902 -4.915 1.00 0.00 C ATOM 208 CD1 PHE A 15 2.619 -0.657 -4.758 1.00 0.00 C ATOM 209 CD2 PHE A 15 0.377 -0.144 -4.253 1.00 0.00 C ATOM 210 CE1 PHE A 15 3.051 0.390 -3.902 1.00 0.00 C ATOM 211 CE2 PHE A 15 0.809 0.903 -3.397 1.00 0.00 C ATOM 212 CZ PHE A 15 2.138 1.148 -3.240 1.00 0.00 C ATOM 0 H PHE A 15 1.131 -3.776 -7.543 1.00 0.00 H new ATOM 0 HA PHE A 15 2.332 -3.306 -4.902 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.080 -1.773 -6.866 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.261 -2.102 -5.787 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.345 -1.259 -5.284 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.678 -0.338 -4.378 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.106 0.584 -3.777 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.083 1.505 -2.871 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.467 1.945 -2.589 1.00 0.00 H new ATOM 222 N CYS A 16 -0.316 -3.508 -3.844 1.00 0.00 N ATOM 223 CA CYS A 16 -1.293 -4.156 -2.986 1.00 0.00 C ATOM 224 C CYS A 16 -2.395 -4.743 -3.870 1.00 0.00 C ATOM 225 O CYS A 16 -3.245 -4.012 -4.375 1.00 0.00 O ATOM 226 CB CYS A 16 -1.854 -3.192 -1.939 1.00 0.00 C ATOM 227 SG CYS A 16 -0.768 -1.775 -1.541 1.00 0.00 S ATOM 0 H CYS A 16 -0.246 -2.498 -3.723 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.813 -4.958 -2.425 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.811 -2.810 -2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.052 -3.748 -1.023 1.00 0.00 H new ATOM 232 N PHE A 17 -2.344 -6.058 -4.029 1.00 0.00 N ATOM 233 CA PHE A 17 -3.322 -6.750 -4.852 1.00 0.00 C ATOM 234 C PHE A 17 -4.683 -6.804 -4.157 1.00 0.00 C ATOM 235 O PHE A 17 -5.722 -6.747 -4.813 1.00 0.00 O ATOM 236 CB PHE A 17 -2.807 -8.177 -5.053 1.00 0.00 C ATOM 237 CG PHE A 17 -1.462 -8.257 -5.777 1.00 0.00 C ATOM 238 CD1 PHE A 17 -1.370 -7.890 -7.083 1.00 0.00 C ATOM 239 CD2 PHE A 17 -0.358 -8.697 -5.115 1.00 0.00 C ATOM 240 CE1 PHE A 17 -0.122 -7.965 -7.756 1.00 0.00 C ATOM 241 CE2 PHE A 17 0.890 -8.772 -5.788 1.00 0.00 C ATOM 242 CZ PHE A 17 0.982 -8.404 -7.094 1.00 0.00 C ATOM 0 H PHE A 17 -1.641 -6.662 -3.602 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.449 -6.226 -5.799 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.713 -8.659 -4.080 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.547 -8.743 -5.619 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.247 -7.541 -7.609 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.431 -8.989 -4.078 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.049 -7.674 -8.793 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.767 -9.121 -5.263 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.932 -8.460 -7.605 1.00 0.00 H new ATOM 252 N HIS A 18 -4.635 -6.915 -2.837 1.00 0.00 N ATOM 253 CA HIS A 18 -5.851 -7.004 -2.048 1.00 0.00 C ATOM 254 C HIS A 18 -5.618 -6.376 -0.672 1.00 0.00 C ATOM 255 O HIS A 18 -5.368 -7.084 0.302 1.00 0.00 O ATOM 256 CB HIS A 18 -6.340 -8.452 -1.965 1.00 0.00 C ATOM 257 CG HIS A 18 -7.755 -8.593 -1.458 1.00 0.00 C ATOM 258 ND1 HIS A 18 -8.714 -9.347 -2.112 1.00 0.00 N ATOM 259 CD2 HIS A 18 -8.362 -8.072 -0.353 1.00 0.00 C ATOM 260 CE1 HIS A 18 -9.844 -9.274 -1.425 1.00 0.00 C ATOM 261 NE2 HIS A 18 -9.625 -8.483 -0.335 1.00 0.00 N ATOM 0 H HIS A 18 -3.772 -6.945 -2.294 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.647 -6.441 -2.535 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.272 -8.905 -2.954 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -5.673 -9.013 -1.311 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.895 -7.434 0.382 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -10.776 -9.756 -1.682 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -10.317 -8.246 0.376 1.00 0.00 H new ATOM 269 N GLY A 19 -5.706 -5.055 -0.637 1.00 0.00 N ATOM 270 CA GLY A 19 -5.541 -4.326 0.610 1.00 0.00 C ATOM 271 C GLY A 19 -5.782 -2.830 0.406 1.00 0.00 C ATOM 272 O GLY A 19 -6.524 -2.433 -0.492 1.00 0.00 O ATOM 0 H GLY A 19 -5.889 -4.470 -1.452 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.236 -4.712 1.356 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.535 -4.486 0.999 1.00 0.00 H new ATOM 276 N THR A 20 -5.140 -2.038 1.253 1.00 0.00 N ATOM 277 CA THR A 20 -5.235 -0.593 1.146 1.00 0.00 C ATOM 278 C THR A 20 -4.012 -0.031 0.418 1.00 0.00 C ATOM 279 O THR A 20 -2.985 -0.699 0.316 1.00 0.00 O ATOM 280 CB THR A 20 -5.417 -0.025 2.554 1.00 0.00 C ATOM 281 OG1 THR A 20 -5.133 -1.127 3.412 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.876 0.320 2.862 1.00 0.00 C ATOM 0 H THR A 20 -4.552 -2.371 2.017 1.00 0.00 H new ATOM 0 HA THR A 20 -6.096 -0.297 0.547 1.00 0.00 H new ATOM 0 HB THR A 20 -4.801 0.867 2.668 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.965 -1.597 3.627 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.950 0.719 3.874 1.00 0.00 H new ATOM 0 HG22 THR A 20 -7.231 1.066 2.151 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.487 -0.579 2.781 1.00 0.00 H new ATOM 290 N CYS A 21 -4.164 1.192 -0.070 1.00 0.00 N ATOM 291 CA CYS A 21 -3.081 1.856 -0.775 1.00 0.00 C ATOM 292 C CYS A 21 -3.172 3.357 -0.492 1.00 0.00 C ATOM 293 O CYS A 21 -4.265 3.893 -0.314 1.00 0.00 O ATOM 294 CB CYS A 21 -3.113 1.555 -2.274 1.00 0.00 C ATOM 295 SG CYS A 21 -3.462 3.001 -3.341 1.00 0.00 S ATOM 0 H CYS A 21 -5.021 1.740 0.009 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.124 1.477 -0.416 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.153 1.130 -2.565 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.869 0.792 -2.461 1.00 0.00 H new ATOM 300 N ARG A 22 -2.011 3.993 -0.460 1.00 0.00 N ATOM 301 CA ARG A 22 -1.945 5.418 -0.186 1.00 0.00 C ATOM 302 C ARG A 22 -0.572 5.970 -0.574 1.00 0.00 C ATOM 303 O ARG A 22 0.442 5.293 -0.410 1.00 0.00 O ATOM 304 CB ARG A 22 -2.204 5.708 1.293 1.00 0.00 C ATOM 305 CG ARG A 22 -1.360 4.796 2.187 1.00 0.00 C ATOM 306 CD ARG A 22 -1.629 5.078 3.666 1.00 0.00 C ATOM 307 NE ARG A 22 -0.632 4.374 4.503 1.00 0.00 N ATOM 308 CZ ARG A 22 -0.381 4.677 5.795 1.00 0.00 C ATOM 309 NH1 ARG A 22 -1.056 5.656 6.367 1.00 0.00 N ATOM 310 NH2 ARG A 22 0.549 3.989 6.492 1.00 0.00 N ATOM 0 H ARG A 22 -1.107 3.547 -0.619 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.718 5.905 -0.780 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.972 6.751 1.509 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.261 5.564 1.516 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.586 3.753 1.965 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.302 4.946 1.971 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.583 6.151 3.855 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.635 4.751 3.930 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.102 3.613 4.078 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.756 6.172 5.834 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.878 5.897 7.342 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.068 3.234 6.043 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.733 4.224 7.467 1.00 0.00 H new ATOM 320 N PHE A 23 -0.583 7.195 -1.079 1.00 0.00 N ATOM 321 CA PHE A 23 0.651 7.850 -1.481 1.00 0.00 C ATOM 322 C PHE A 23 0.912 9.095 -0.632 1.00 0.00 C ATOM 323 O PHE A 23 0.193 10.087 -0.740 1.00 0.00 O ATOM 324 CB PHE A 23 0.479 8.270 -2.942 1.00 0.00 C ATOM 325 CG PHE A 23 1.748 8.840 -3.579 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.686 8.002 -4.095 1.00 0.00 C ATOM 327 CD2 PHE A 23 1.938 10.187 -3.628 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.864 8.532 -4.685 1.00 0.00 C ATOM 329 CE2 PHE A 23 3.115 10.716 -4.219 1.00 0.00 C ATOM 330 CZ PHE A 23 4.053 9.877 -4.735 1.00 0.00 C ATOM 0 H PHE A 23 -1.426 7.751 -1.219 1.00 0.00 H new ATOM 0 HA PHE A 23 1.493 7.170 -1.350 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.150 7.407 -3.521 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.313 9.016 -3.004 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.535 6.933 -4.056 1.00 0.00 H new ATOM 0 HD2 PHE A 23 1.193 10.853 -3.217 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.610 7.866 -5.094 1.00 0.00 H new ATOM 0 HE2 PHE A 23 3.266 11.785 -4.259 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.948 10.280 -5.185 1.00 0.00 H new ATOM 340 N LEU A 24 1.943 9.003 0.195 1.00 0.00 N ATOM 341 CA LEU A 24 2.321 10.117 1.048 1.00 0.00 C ATOM 342 C LEU A 24 2.791 11.283 0.176 1.00 0.00 C ATOM 343 O LEU A 24 3.704 11.129 -0.633 1.00 0.00 O ATOM 344 CB LEU A 24 3.351 9.672 2.087 1.00 0.00 C ATOM 345 CG LEU A 24 3.812 10.743 3.077 1.00 0.00 C ATOM 346 CD1 LEU A 24 2.617 11.394 3.777 1.00 0.00 C ATOM 347 CD2 LEU A 24 4.819 10.170 4.076 1.00 0.00 C ATOM 0 H LEU A 24 2.529 8.174 0.293 1.00 0.00 H new ATOM 0 HA LEU A 24 1.461 10.470 1.618 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.931 8.840 2.652 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.226 9.291 1.561 1.00 0.00 H new ATOM 0 HG LEU A 24 4.324 11.527 2.518 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.973 12.152 4.475 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.970 11.861 3.034 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.056 10.634 4.321 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.130 10.952 4.768 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.356 9.356 4.633 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.690 9.793 3.539 1.00 0.00 H new ATOM 359 N VAL A 25 2.147 12.424 0.372 1.00 0.00 N ATOM 360 CA VAL A 25 2.427 13.592 -0.446 1.00 0.00 C ATOM 361 C VAL A 25 3.585 14.378 0.173 1.00 0.00 C ATOM 362 O VAL A 25 4.284 15.112 -0.522 1.00 0.00 O ATOM 363 CB VAL A 25 1.157 14.430 -0.615 1.00 0.00 C ATOM 364 CG1 VAL A 25 1.392 15.593 -1.580 1.00 0.00 C ATOM 365 CG2 VAL A 25 -0.015 13.562 -1.076 1.00 0.00 C ATOM 0 H VAL A 25 1.432 12.565 1.086 1.00 0.00 H new ATOM 0 HA VAL A 25 2.737 13.292 -1.447 1.00 0.00 H new ATOM 0 HB VAL A 25 0.900 14.849 0.358 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.474 16.172 -1.682 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.184 16.234 -1.192 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.686 15.203 -2.555 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.905 14.182 -1.188 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.229 13.100 -2.033 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.205 12.785 -0.336 1.00 0.00 H new ATOM 375 N GLN A 26 3.750 14.198 1.475 1.00 0.00 N ATOM 376 CA GLN A 26 4.765 14.934 2.209 1.00 0.00 C ATOM 377 C GLN A 26 6.154 14.631 1.643 1.00 0.00 C ATOM 378 O GLN A 26 6.999 15.519 1.555 1.00 0.00 O ATOM 379 CB GLN A 26 4.700 14.615 3.704 1.00 0.00 C ATOM 380 CG GLN A 26 3.445 15.214 4.339 1.00 0.00 C ATOM 381 CD GLN A 26 3.405 14.937 5.844 1.00 0.00 C ATOM 382 OE1 GLN A 26 2.778 14.001 6.313 1.00 0.00 O ATOM 383 NE2 GLN A 26 4.107 15.800 6.571 1.00 0.00 N ATOM 0 H GLN A 26 3.198 13.553 2.041 1.00 0.00 H new ATOM 0 HA GLN A 26 4.571 16.000 2.090 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.705 13.535 3.849 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.587 15.008 4.202 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.422 16.289 4.163 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.558 14.794 3.865 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.609 16.561 6.114 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.144 15.701 7.586 1.00 0.00 H new ATOM 392 N GLU A 27 6.345 13.373 1.273 1.00 0.00 N ATOM 393 CA GLU A 27 7.626 12.934 0.747 1.00 0.00 C ATOM 394 C GLU A 27 7.441 12.286 -0.626 1.00 0.00 C ATOM 395 O GLU A 27 8.342 11.612 -1.124 1.00 0.00 O ATOM 396 CB GLU A 27 8.319 11.975 1.718 1.00 0.00 C ATOM 397 CG GLU A 27 8.587 12.655 3.062 1.00 0.00 C ATOM 398 CD GLU A 27 9.303 11.704 4.023 1.00 0.00 C ATOM 399 OE1 GLU A 27 8.530 10.895 4.666 1.00 0.00 O ATOM 400 OE2 GLU A 27 10.537 11.752 4.138 1.00 0.00 O ATOM 0 H GLU A 27 5.634 12.644 1.327 1.00 0.00 H new ATOM 0 HA GLU A 27 8.268 13.807 0.632 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.697 11.093 1.870 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.259 11.631 1.286 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.194 13.547 2.908 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.645 12.982 3.503 1.00 0.00 H new ATOM 407 N ASP A 28 6.268 12.512 -1.199 1.00 0.00 N ATOM 408 CA ASP A 28 5.936 11.919 -2.484 1.00 0.00 C ATOM 409 C ASP A 28 6.465 10.485 -2.531 1.00 0.00 C ATOM 410 O ASP A 28 7.180 10.113 -3.461 1.00 0.00 O ATOM 411 CB ASP A 28 6.579 12.698 -3.632 1.00 0.00 C ATOM 412 CG ASP A 28 8.076 12.972 -3.471 1.00 0.00 C ATOM 413 OD1 ASP A 28 8.480 13.955 -2.832 1.00 0.00 O ATOM 414 OD2 ASP A 28 8.851 12.114 -4.041 1.00 0.00 O ATOM 0 H ASP A 28 5.536 13.097 -0.797 1.00 0.00 H new ATOM 0 HA ASP A 28 4.852 11.941 -2.596 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.424 12.144 -4.558 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.060 13.651 -3.740 1.00 0.00 H new ATOM 419 N LYS A 29 6.095 9.718 -1.516 1.00 0.00 N ATOM 420 CA LYS A 29 6.556 8.344 -1.410 1.00 0.00 C ATOM 421 C LYS A 29 5.346 7.409 -1.350 1.00 0.00 C ATOM 422 O LYS A 29 4.392 7.668 -0.618 1.00 0.00 O ATOM 423 CB LYS A 29 7.512 8.189 -0.225 1.00 0.00 C ATOM 424 CG LYS A 29 8.895 8.751 -0.561 1.00 0.00 C ATOM 425 CD LYS A 29 9.928 7.629 -0.682 1.00 0.00 C ATOM 426 CE LYS A 29 10.572 7.327 0.673 1.00 0.00 C ATOM 427 NZ LYS A 29 9.566 6.793 1.618 1.00 0.00 N ATOM 0 H LYS A 29 5.481 10.022 -0.760 1.00 0.00 H new ATOM 0 HA LYS A 29 7.132 8.066 -2.293 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.106 8.706 0.644 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.598 7.136 0.042 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.847 9.309 -1.496 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.204 9.453 0.213 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.449 6.730 -1.070 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.698 7.915 -1.399 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.379 6.605 0.546 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.017 8.234 1.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.047 6.406 2.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.924 7.557 1.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.019 6.040 1.154 1.00 0.00 H new ATOM 440 N PRO A 30 5.364 6.308 -2.114 1.00 0.00 N ATOM 441 CA PRO A 30 4.276 5.329 -2.051 1.00 0.00 C ATOM 442 C PRO A 30 4.251 4.579 -0.729 1.00 0.00 C ATOM 443 O PRO A 30 5.268 4.489 -0.043 1.00 0.00 O ATOM 444 CB PRO A 30 4.563 4.393 -3.228 1.00 0.00 C ATOM 445 CG PRO A 30 6.051 4.485 -3.403 1.00 0.00 C ATOM 446 CD PRO A 30 6.400 5.911 -3.086 1.00 0.00 C ATOM 0 HA PRO A 30 3.294 5.798 -2.113 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.248 3.372 -3.013 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.034 4.708 -4.128 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.569 3.796 -2.736 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.344 4.225 -4.420 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.401 5.995 -2.663 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.376 6.538 -3.977 1.00 0.00 H new ATOM 454 N ALA A 31 3.078 4.056 -0.404 1.00 0.00 N ATOM 455 CA ALA A 31 2.918 3.276 0.810 1.00 0.00 C ATOM 456 C ALA A 31 1.784 2.266 0.617 1.00 0.00 C ATOM 457 O ALA A 31 0.691 2.630 0.189 1.00 0.00 O ATOM 458 CB ALA A 31 2.666 4.215 1.992 1.00 0.00 C ATOM 0 H ALA A 31 2.229 4.157 -0.961 1.00 0.00 H new ATOM 0 HA ALA A 31 3.827 2.715 1.027 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.546 3.629 2.903 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.512 4.893 2.105 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.760 4.793 1.811 1.00 0.00 H new ATOM 464 N CYS A 32 2.085 1.018 0.943 1.00 0.00 N ATOM 465 CA CYS A 32 1.116 -0.053 0.774 1.00 0.00 C ATOM 466 C CYS A 32 0.700 -0.547 2.161 1.00 0.00 C ATOM 467 O CYS A 32 1.516 -0.590 3.080 1.00 0.00 O ATOM 468 CB CYS A 32 1.672 -1.185 -0.092 1.00 0.00 C ATOM 469 SG CYS A 32 0.560 -2.627 -0.275 1.00 0.00 S ATOM 0 H CYS A 32 2.985 0.724 1.323 1.00 0.00 H new ATOM 0 HA CYS A 32 0.240 0.324 0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.897 -0.789 -1.082 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.615 -1.523 0.338 1.00 0.00 H new ATOM 474 N VAL A 33 -0.571 -0.907 2.269 1.00 0.00 N ATOM 475 CA VAL A 33 -1.086 -1.472 3.504 1.00 0.00 C ATOM 476 C VAL A 33 -1.898 -2.729 3.185 1.00 0.00 C ATOM 477 O VAL A 33 -2.594 -2.783 2.172 1.00 0.00 O ATOM 478 CB VAL A 33 -1.893 -0.418 4.265 1.00 0.00 C ATOM 479 CG1 VAL A 33 -2.355 -0.955 5.622 1.00 0.00 C ATOM 480 CG2 VAL A 33 -1.089 0.873 4.431 1.00 0.00 C ATOM 0 H VAL A 33 -1.259 -0.818 1.521 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.267 -1.771 4.158 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.781 -0.187 3.677 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.926 -0.186 6.142 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.982 -1.833 5.471 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.486 -1.228 6.220 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.685 1.606 4.975 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.175 0.664 4.987 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.833 1.271 3.449 1.00 0.00 H new ATOM 490 N CYS A 34 -1.780 -3.710 4.067 1.00 0.00 N ATOM 491 CA CYS A 34 -2.456 -4.981 3.868 1.00 0.00 C ATOM 492 C CYS A 34 -3.495 -5.152 4.979 1.00 0.00 C ATOM 493 O CYS A 34 -3.348 -4.588 6.062 1.00 0.00 O ATOM 494 CB CYS A 34 -1.468 -6.148 3.827 1.00 0.00 C ATOM 495 SG CYS A 34 -2.127 -7.685 3.083 1.00 0.00 S ATOM 0 H CYS A 34 -1.226 -3.651 4.922 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.957 -4.981 2.900 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.585 -5.839 3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.141 -6.364 4.844 1.00 0.00 H new ATOM 500 N HIS A 35 -4.520 -5.931 4.672 1.00 0.00 N ATOM 501 CA HIS A 35 -5.589 -6.173 5.627 1.00 0.00 C ATOM 502 C HIS A 35 -5.333 -7.491 6.360 1.00 0.00 C ATOM 503 O HIS A 35 -4.629 -8.362 5.851 1.00 0.00 O ATOM 504 CB HIS A 35 -6.954 -6.133 4.937 1.00 0.00 C ATOM 505 CG HIS A 35 -7.195 -4.882 4.125 1.00 0.00 C ATOM 506 ND1 HIS A 35 -8.285 -4.734 3.285 1.00 0.00 N ATOM 507 CD2 HIS A 35 -6.478 -3.726 4.035 1.00 0.00 C ATOM 508 CE1 HIS A 35 -8.215 -3.538 2.719 1.00 0.00 C ATOM 509 NE2 HIS A 35 -7.095 -2.915 3.185 1.00 0.00 N ATOM 0 H HIS A 35 -4.634 -6.404 3.775 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.602 -5.379 6.373 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.045 -7.001 4.284 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.735 -6.219 5.693 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.017 -5.427 3.128 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.563 -3.507 4.566 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.921 -3.128 2.012 1.00 0.00 H new ATOM 517 N SER A 36 -5.920 -7.596 7.544 1.00 0.00 N ATOM 518 CA SER A 36 -5.743 -8.784 8.362 1.00 0.00 C ATOM 519 C SER A 36 -6.304 -10.008 7.637 1.00 0.00 C ATOM 520 O SER A 36 -7.356 -9.932 7.005 1.00 0.00 O ATOM 521 CB SER A 36 -6.419 -8.618 9.726 1.00 0.00 C ATOM 522 OG SER A 36 -6.215 -9.752 10.564 1.00 0.00 O ATOM 0 H SER A 36 -6.518 -6.879 7.955 1.00 0.00 H new ATOM 0 HA SER A 36 -4.676 -8.928 8.530 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.028 -7.728 10.219 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.488 -8.460 9.584 1.00 0.00 H new ATOM 0 HG SER A 36 -6.660 -9.607 11.425 1.00 0.00 H new ATOM 528 N GLY A 37 -5.576 -11.110 7.752 1.00 0.00 N ATOM 529 CA GLY A 37 -6.000 -12.355 7.135 1.00 0.00 C ATOM 530 C GLY A 37 -4.980 -12.825 6.096 1.00 0.00 C ATOM 531 O GLY A 37 -5.000 -13.984 5.682 1.00 0.00 O ATOM 0 H GLY A 37 -4.695 -11.166 8.263 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.124 -13.121 7.901 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.972 -12.218 6.660 1.00 0.00 H new ATOM 535 N TYR A 38 -4.112 -11.904 5.705 1.00 0.00 N ATOM 536 CA TYR A 38 -3.104 -12.203 4.703 1.00 0.00 C ATOM 537 C TYR A 38 -1.717 -12.313 5.338 1.00 0.00 C ATOM 538 O TYR A 38 -1.573 -12.179 6.553 1.00 0.00 O ATOM 539 CB TYR A 38 -3.113 -11.023 3.729 1.00 0.00 C ATOM 540 CG TYR A 38 -4.329 -10.991 2.803 1.00 0.00 C ATOM 541 CD1 TYR A 38 -5.517 -10.441 3.241 1.00 0.00 C ATOM 542 CD2 TYR A 38 -4.240 -11.512 1.528 1.00 0.00 C ATOM 543 CE1 TYR A 38 -6.662 -10.411 2.368 1.00 0.00 C ATOM 544 CE2 TYR A 38 -5.385 -11.482 0.654 1.00 0.00 C ATOM 545 CZ TYR A 38 -6.540 -10.932 1.119 1.00 0.00 C ATOM 546 OH TYR A 38 -7.622 -10.904 0.295 1.00 0.00 O ATOM 0 H TYR A 38 -4.086 -10.950 6.064 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.321 -13.152 4.212 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.078 -10.094 4.299 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.208 -11.059 3.123 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -5.588 -10.033 4.239 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.311 -11.943 1.185 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.597 -9.984 2.699 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -5.328 -11.886 -0.346 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.388 -11.310 -0.566 1.00 0.00 H new ATOM 556 N VAL A 39 -0.729 -12.557 4.489 1.00 0.00 N ATOM 557 CA VAL A 39 0.624 -12.793 4.962 1.00 0.00 C ATOM 558 C VAL A 39 1.539 -11.676 4.456 1.00 0.00 C ATOM 559 O VAL A 39 2.100 -10.922 5.250 1.00 0.00 O ATOM 560 CB VAL A 39 1.092 -14.187 4.536 1.00 0.00 C ATOM 561 CG1 VAL A 39 2.234 -14.678 5.428 1.00 0.00 C ATOM 562 CG2 VAL A 39 -0.073 -15.180 4.540 1.00 0.00 C ATOM 0 H VAL A 39 -0.839 -12.596 3.476 1.00 0.00 H new ATOM 0 HA VAL A 39 0.656 -12.772 6.051 1.00 0.00 H new ATOM 0 HB VAL A 39 1.470 -14.117 3.516 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.548 -15.670 5.104 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.075 -13.989 5.354 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.893 -14.725 6.462 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.286 -16.163 4.234 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.493 -15.244 5.544 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.842 -14.842 3.845 1.00 0.00 H new ATOM 572 N GLY A 40 1.662 -11.606 3.139 1.00 0.00 N ATOM 573 CA GLY A 40 2.572 -10.656 2.522 1.00 0.00 C ATOM 574 C GLY A 40 2.024 -9.230 2.618 1.00 0.00 C ATOM 575 O GLY A 40 0.847 -9.032 2.915 1.00 0.00 O ATOM 0 H GLY A 40 1.147 -12.192 2.482 1.00 0.00 H new ATOM 0 HA2 GLY A 40 3.545 -10.709 3.010 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.726 -10.921 1.476 1.00 0.00 H new ATOM 579 N ALA A 41 2.903 -8.273 2.360 1.00 0.00 N ATOM 580 CA ALA A 41 2.520 -6.873 2.400 1.00 0.00 C ATOM 581 C ALA A 41 1.656 -6.551 1.179 1.00 0.00 C ATOM 582 O ALA A 41 0.766 -5.705 1.250 1.00 0.00 O ATOM 583 CB ALA A 41 3.775 -6.002 2.473 1.00 0.00 C ATOM 0 H ALA A 41 3.881 -8.441 2.122 1.00 0.00 H new ATOM 0 HA ALA A 41 1.926 -6.662 3.289 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.487 -4.951 2.503 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.338 -6.250 3.373 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.395 -6.183 1.595 1.00 0.00 H new ATOM 589 N ARG A 42 1.949 -7.241 0.088 1.00 0.00 N ATOM 590 CA ARG A 42 1.184 -7.068 -1.136 1.00 0.00 C ATOM 591 C ARG A 42 -0.148 -7.814 -1.038 1.00 0.00 C ATOM 592 O ARG A 42 -1.062 -7.564 -1.821 1.00 0.00 O ATOM 593 CB ARG A 42 1.962 -7.582 -2.350 1.00 0.00 C ATOM 594 CG ARG A 42 3.245 -6.777 -2.559 1.00 0.00 C ATOM 595 CD ARG A 42 4.453 -7.702 -2.719 1.00 0.00 C ATOM 596 NE ARG A 42 4.835 -8.268 -1.405 1.00 0.00 N ATOM 597 CZ ARG A 42 4.693 -9.568 -1.071 1.00 0.00 C ATOM 598 NH1 ARG A 42 4.128 -10.392 -1.934 1.00 0.00 N ATOM 599 NH2 ARG A 42 5.123 -10.019 0.126 1.00 0.00 N ATOM 0 H ARG A 42 2.706 -7.922 0.025 1.00 0.00 H new ATOM 0 HA ARG A 42 0.999 -6.002 -1.264 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.208 -8.635 -2.210 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.338 -7.516 -3.241 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.144 -6.149 -3.444 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.403 -6.111 -1.711 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.216 -8.506 -3.416 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.291 -7.149 -3.144 1.00 0.00 H new ATOM 0 HE ARG A 42 5.230 -7.636 -0.709 1.00 0.00 H new ATOM 0 HH11 ARG A 42 3.807 -10.043 -2.837 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.013 -11.378 -1.698 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.559 -9.376 0.787 1.00 0.00 H new ATOM 0 HH22 ARG A 42 5.012 -11.003 0.370 1.00 0.00 H new ATOM 609 N CYS A 43 -0.214 -8.717 -0.071 1.00 0.00 N ATOM 610 CA CYS A 43 -1.436 -9.465 0.172 1.00 0.00 C ATOM 611 C CYS A 43 -1.615 -10.475 -0.963 1.00 0.00 C ATOM 612 O CYS A 43 -2.740 -10.830 -1.312 1.00 0.00 O ATOM 613 CB CYS A 43 -2.648 -8.540 0.309 1.00 0.00 C ATOM 614 SG CYS A 43 -2.310 -6.952 1.153 1.00 0.00 S ATOM 0 H CYS A 43 0.559 -8.948 0.554 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.357 -9.996 1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.041 -8.330 -0.686 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.430 -9.067 0.856 1.00 0.00 H new ATOM 619 N GLU A 44 -0.489 -10.911 -1.508 1.00 0.00 N ATOM 620 CA GLU A 44 -0.504 -11.915 -2.558 1.00 0.00 C ATOM 621 C GLU A 44 -0.855 -13.286 -1.975 1.00 0.00 C ATOM 622 O GLU A 44 -1.605 -14.049 -2.583 1.00 0.00 O ATOM 623 CB GLU A 44 0.836 -11.959 -3.295 1.00 0.00 C ATOM 624 CG GLU A 44 0.775 -12.917 -4.485 1.00 0.00 C ATOM 625 CD GLU A 44 -0.218 -12.423 -5.539 1.00 0.00 C ATOM 626 OE1 GLU A 44 0.138 -11.583 -6.379 1.00 0.00 O ATOM 627 OE2 GLU A 44 -1.395 -12.943 -5.464 1.00 0.00 O ATOM 0 H GLU A 44 0.441 -10.587 -1.242 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.270 -11.643 -3.284 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.098 -10.959 -3.641 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.622 -12.275 -2.609 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.765 -13.012 -4.930 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.483 -13.910 -4.142 1.00 0.00 H new ATOM 634 N HIS A 45 -0.295 -13.556 -0.805 1.00 0.00 N ATOM 635 CA HIS A 45 -0.551 -14.816 -0.128 1.00 0.00 C ATOM 636 C HIS A 45 -1.562 -14.597 0.999 1.00 0.00 C ATOM 637 O HIS A 45 -1.574 -13.541 1.630 1.00 0.00 O ATOM 638 CB HIS A 45 0.755 -15.444 0.362 1.00 0.00 C ATOM 639 CG HIS A 45 0.620 -16.884 0.795 1.00 0.00 C ATOM 640 ND1 HIS A 45 -0.118 -17.814 0.084 1.00 0.00 N ATOM 641 CD2 HIS A 45 1.136 -17.543 1.872 1.00 0.00 C ATOM 642 CE1 HIS A 45 -0.043 -18.977 0.714 1.00 0.00 C ATOM 643 NE2 HIS A 45 0.734 -18.807 1.822 1.00 0.00 N ATOM 0 H HIS A 45 0.334 -12.925 -0.309 1.00 0.00 H new ATOM 0 HA HIS A 45 -0.989 -15.527 -0.829 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.497 -15.383 -0.434 1.00 0.00 H new ATOM 0 HB3 HIS A 45 1.136 -14.858 1.198 1.00 0.00 H new ATOM 0 HD2 HIS A 45 1.765 -17.110 2.636 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.514 -19.898 0.405 1.00 0.00 H new ATOM 0 HE2 HIS A 45 0.968 -19.532 2.500 1.00 0.00 H new ATOM 651 N ALA A 46 -2.386 -15.611 1.217 1.00 0.00 N ATOM 652 CA ALA A 46 -3.429 -15.525 2.226 1.00 0.00 C ATOM 653 C ALA A 46 -3.187 -16.591 3.296 1.00 0.00 C ATOM 654 O ALA A 46 -3.395 -17.778 3.052 1.00 0.00 O ATOM 655 CB ALA A 46 -4.798 -15.670 1.559 1.00 0.00 C ATOM 0 H ALA A 46 -2.353 -16.497 0.712 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.407 -14.553 2.718 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.580 -15.606 2.316 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.933 -14.872 0.829 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -4.858 -16.636 1.057 1.00 0.00 H new ATOM 661 N ASP A 47 -2.750 -16.129 4.458 1.00 0.00 N ATOM 662 CA ASP A 47 -2.429 -17.032 5.550 1.00 0.00 C ATOM 663 C ASP A 47 -1.317 -17.985 5.108 1.00 0.00 C ATOM 664 O ASP A 47 -1.052 -18.125 3.915 1.00 0.00 O ATOM 665 CB ASP A 47 -3.644 -17.873 5.943 1.00 0.00 C ATOM 666 CG ASP A 47 -3.597 -18.455 7.358 1.00 0.00 C ATOM 667 OD1 ASP A 47 -2.990 -19.511 7.594 1.00 0.00 O ATOM 668 OD2 ASP A 47 -4.227 -17.770 8.251 1.00 0.00 O ATOM 0 H ASP A 47 -2.611 -15.140 4.667 1.00 0.00 H new ATOM 0 HA ASP A 47 -2.115 -16.431 6.403 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.539 -17.258 5.849 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -3.745 -18.693 5.232 1.00 0.00 H new