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 -69:sc= 0.632 USER MOD Set 1.2: A 35 HIS :FLIP no HE2:sc= -0.141 F(o=-1.3,f=0.49) USER MOD Set 2.1: A 4 HIS : no HD1:sc= 0.66 K(o=1.9,f=-2.4) USER MOD Set 2.2: A 26 GLN :FLIP amide:sc= 1.21 F(o=0.045,f=1.9) USER MOD Single : A 6 ASN : amide:sc= -0.0559 X(o=-0.056,f=-0.0054) USER MOD Single : A 11 SER OG : rot -62:sc= 1.16 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.396 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 18 HIS : no HD1:sc= -3 K(o=-3,f=-14!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot -131:sc= 1.31 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 -2.169 13.443 3.991 1.00 0.00 N ATOM 45 CA HIS A 4 -1.858 14.286 2.848 1.00 0.00 C ATOM 46 C HIS A 4 -1.586 13.410 1.624 1.00 0.00 C ATOM 47 O HIS A 4 -0.495 13.452 1.056 1.00 0.00 O ATOM 48 CB HIS A 4 -0.698 15.231 3.171 1.00 0.00 C ATOM 49 CG HIS A 4 -0.568 16.391 2.215 1.00 0.00 C ATOM 50 ND1 HIS A 4 0.221 17.497 2.481 1.00 0.00 N ATOM 51 CD2 HIS A 4 -1.133 16.607 0.992 1.00 0.00 C ATOM 52 CE1 HIS A 4 0.126 18.334 1.457 1.00 0.00 C ATOM 53 NE2 HIS A 4 -0.713 17.781 0.537 1.00 0.00 N ATOM 0 HA HIS A 4 -2.713 14.920 2.615 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.829 15.619 4.181 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.232 14.663 3.166 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.808 15.936 0.481 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.626 19.287 1.368 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -0.975 18.200 -0.355 1.00 0.00 H new ATOM 61 N PHE A 5 -2.597 12.638 1.252 1.00 0.00 N ATOM 62 CA PHE A 5 -2.496 11.788 0.079 1.00 0.00 C ATOM 63 C PHE A 5 -3.839 11.698 -0.650 1.00 0.00 C ATOM 64 O PHE A 5 -4.869 12.110 -0.116 1.00 0.00 O ATOM 65 CB PHE A 5 -2.102 10.394 0.569 1.00 0.00 C ATOM 66 CG PHE A 5 -2.825 9.955 1.844 1.00 0.00 C ATOM 67 CD1 PHE A 5 -4.101 9.487 1.776 1.00 0.00 C ATOM 68 CD2 PHE A 5 -2.194 10.033 3.046 1.00 0.00 C ATOM 69 CE1 PHE A 5 -4.772 9.080 2.959 1.00 0.00 C ATOM 70 CE2 PHE A 5 -2.865 9.625 4.229 1.00 0.00 C ATOM 71 CZ PHE A 5 -4.140 9.158 4.161 1.00 0.00 C ATOM 0 H PHE A 5 -3.490 12.584 1.743 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.762 12.198 -0.615 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.308 9.671 -0.220 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.027 10.373 0.748 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.603 9.425 0.822 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.182 10.406 3.101 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.785 8.708 2.905 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.362 9.686 5.183 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.651 8.849 5.061 1.00 0.00 H new ATOM 81 N ASN A 6 -3.785 11.158 -1.859 1.00 0.00 N ATOM 82 CA ASN A 6 -4.986 10.998 -2.662 1.00 0.00 C ATOM 83 C ASN A 6 -4.882 9.707 -3.476 1.00 0.00 C ATOM 84 O ASN A 6 -5.654 8.773 -3.266 1.00 0.00 O ATOM 85 CB ASN A 6 -5.153 12.162 -3.639 1.00 0.00 C ATOM 86 CG ASN A 6 -5.652 13.417 -2.919 1.00 0.00 C ATOM 87 OD1 ASN A 6 -6.841 13.665 -2.802 1.00 0.00 O ATOM 88 ND2 ASN A 6 -4.680 14.191 -2.446 1.00 0.00 N ATOM 0 H ASN A 6 -2.928 10.826 -2.302 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.842 10.968 -1.988 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -4.201 12.372 -4.125 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.857 11.885 -4.423 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -4.910 15.052 -1.950 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -3.705 13.924 -2.579 1.00 0.00 H new ATOM 95 N ASP A 7 -3.922 9.697 -4.389 1.00 0.00 N ATOM 96 CA ASP A 7 -3.669 8.515 -5.195 1.00 0.00 C ATOM 97 C ASP A 7 -2.672 7.609 -4.469 1.00 0.00 C ATOM 98 O ASP A 7 -2.189 7.952 -3.390 1.00 0.00 O ATOM 99 CB ASP A 7 -3.064 8.892 -6.549 1.00 0.00 C ATOM 100 CG ASP A 7 -3.716 10.094 -7.237 1.00 0.00 C ATOM 101 OD1 ASP A 7 -3.524 11.246 -6.824 1.00 0.00 O ATOM 102 OD2 ASP A 7 -4.457 9.805 -8.252 1.00 0.00 O ATOM 0 H ASP A 7 -3.310 10.488 -4.588 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.620 8.005 -5.352 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.004 9.103 -6.410 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.133 8.031 -7.213 1.00 0.00 H new ATOM 107 N CYS A 8 -2.396 6.471 -5.087 1.00 0.00 N ATOM 108 CA CYS A 8 -1.456 5.520 -4.519 1.00 0.00 C ATOM 109 C CYS A 8 -1.408 4.290 -5.427 1.00 0.00 C ATOM 110 O CYS A 8 -0.352 3.939 -5.949 1.00 0.00 O ATOM 111 CB CYS A 8 -1.822 5.153 -3.079 1.00 0.00 C ATOM 112 SG CYS A 8 -0.902 3.728 -2.392 1.00 0.00 S ATOM 0 H CYS A 8 -2.807 6.186 -5.976 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.465 5.971 -4.468 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.648 6.021 -2.443 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.889 4.934 -3.035 1.00 0.00 H new ATOM 117 N PRO A 9 -2.548 3.616 -5.632 1.00 0.00 N ATOM 118 CA PRO A 9 -2.568 2.396 -6.443 1.00 0.00 C ATOM 119 C PRO A 9 -2.306 2.677 -7.914 1.00 0.00 C ATOM 120 O PRO A 9 -2.877 3.607 -8.482 1.00 0.00 O ATOM 121 CB PRO A 9 -3.972 1.831 -6.215 1.00 0.00 C ATOM 122 CG PRO A 9 -4.797 3.045 -5.899 1.00 0.00 C ATOM 123 CD PRO A 9 -3.890 3.950 -5.118 1.00 0.00 C ATOM 0 HA PRO A 9 -1.781 1.698 -6.158 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.344 1.313 -7.099 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.986 1.113 -5.395 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.147 3.530 -6.810 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.681 2.779 -5.320 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.133 5.000 -5.281 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.966 3.768 -4.046 1.00 0.00 H new ATOM 131 N ASP A 10 -1.444 1.858 -8.495 1.00 0.00 N ATOM 132 CA ASP A 10 -1.159 1.957 -9.918 1.00 0.00 C ATOM 133 C ASP A 10 -1.887 0.835 -10.659 1.00 0.00 C ATOM 134 O ASP A 10 -1.286 0.126 -11.464 1.00 0.00 O ATOM 135 CB ASP A 10 0.339 1.811 -10.191 1.00 0.00 C ATOM 136 CG ASP A 10 1.222 2.885 -9.554 1.00 0.00 C ATOM 137 OD1 ASP A 10 1.562 2.657 -8.331 1.00 0.00 O ATOM 138 OD2 ASP A 10 1.566 3.891 -10.194 1.00 0.00 O ATOM 0 H ASP A 10 -0.933 1.122 -8.008 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.494 2.936 -10.262 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.665 0.835 -9.832 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.499 1.823 -11.269 1.00 0.00 H new ATOM 143 N SER A 11 -3.172 0.708 -10.360 1.00 0.00 N ATOM 144 CA SER A 11 -3.968 -0.372 -10.920 1.00 0.00 C ATOM 145 C SER A 11 -3.585 -1.699 -10.263 1.00 0.00 C ATOM 146 O SER A 11 -3.844 -2.767 -10.816 1.00 0.00 O ATOM 147 CB SER A 11 -3.788 -0.458 -12.437 1.00 0.00 C ATOM 148 OG SER A 11 -2.778 -1.396 -12.802 1.00 0.00 O ATOM 0 H SER A 11 -3.682 1.335 -9.737 1.00 0.00 H new ATOM 0 HA SER A 11 -5.019 -0.164 -10.717 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.733 -0.744 -12.899 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.528 0.526 -12.828 1.00 0.00 H new ATOM 0 HG SER A 11 -1.917 -1.109 -12.433 1.00 0.00 H new ATOM 154 N HIS A 12 -2.973 -1.589 -9.092 1.00 0.00 N ATOM 155 CA HIS A 12 -2.538 -2.767 -8.362 1.00 0.00 C ATOM 156 C HIS A 12 -1.569 -3.578 -9.226 1.00 0.00 C ATOM 157 O HIS A 12 -1.984 -4.480 -9.951 1.00 0.00 O ATOM 158 CB HIS A 12 -3.739 -3.588 -7.890 1.00 0.00 C ATOM 159 CG HIS A 12 -4.831 -2.766 -7.249 1.00 0.00 C ATOM 160 ND1 HIS A 12 -5.975 -2.382 -7.925 1.00 0.00 N ATOM 161 CD2 HIS A 12 -4.942 -2.259 -5.987 1.00 0.00 C ATOM 162 CE1 HIS A 12 -6.733 -1.676 -7.099 1.00 0.00 C ATOM 163 NE2 HIS A 12 -6.090 -1.601 -5.899 1.00 0.00 N ATOM 0 H HIS A 12 -2.769 -0.702 -8.632 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.002 -2.464 -7.462 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.156 -4.126 -8.742 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.396 -4.337 -7.177 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.218 -2.374 -5.194 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.691 -1.237 -7.335 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.435 -1.118 -5.070 1.00 0.00 H new ATOM 171 N THR A 13 -0.296 -3.225 -9.120 1.00 0.00 N ATOM 172 CA THR A 13 0.732 -3.890 -9.903 1.00 0.00 C ATOM 173 C THR A 13 1.321 -5.066 -9.123 1.00 0.00 C ATOM 174 O THR A 13 0.782 -6.172 -9.159 1.00 0.00 O ATOM 175 CB THR A 13 1.775 -2.843 -10.302 1.00 0.00 C ATOM 176 OG1 THR A 13 2.127 -2.219 -9.070 1.00 0.00 O ATOM 177 CG2 THR A 13 1.175 -1.708 -11.135 1.00 0.00 C ATOM 0 H THR A 13 0.047 -2.488 -8.504 1.00 0.00 H new ATOM 0 HA THR A 13 0.317 -4.321 -10.814 1.00 0.00 H new ATOM 0 HB THR A 13 2.576 -3.323 -10.865 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.801 -1.527 -9.235 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.956 -0.993 -11.392 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.743 -2.116 -12.048 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.398 -1.205 -10.559 1.00 0.00 H new ATOM 185 N GLN A 14 2.419 -4.788 -8.435 1.00 0.00 N ATOM 186 CA GLN A 14 3.065 -5.800 -7.617 1.00 0.00 C ATOM 187 C GLN A 14 3.551 -5.189 -6.301 1.00 0.00 C ATOM 188 O GLN A 14 4.672 -5.448 -5.869 1.00 0.00 O ATOM 189 CB GLN A 14 4.219 -6.462 -8.372 1.00 0.00 C ATOM 190 CG GLN A 14 3.709 -7.210 -9.607 1.00 0.00 C ATOM 191 CD GLN A 14 4.825 -8.041 -10.244 1.00 0.00 C ATOM 192 OE1 GLN A 14 5.986 -7.946 -9.885 1.00 0.00 O ATOM 193 NE2 GLN A 14 4.407 -8.858 -11.206 1.00 0.00 N ATOM 0 H GLN A 14 2.877 -3.877 -8.427 1.00 0.00 H new ATOM 0 HA GLN A 14 2.333 -6.574 -7.388 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.943 -5.705 -8.674 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.740 -7.155 -7.712 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.881 -7.861 -9.326 1.00 0.00 H new ATOM 0 HG3 GLN A 14 3.321 -6.497 -10.334 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.419 -8.887 -11.457 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.075 -9.456 -11.693 1.00 0.00 H new ATOM 202 N PHE A 15 2.682 -4.388 -5.701 1.00 0.00 N ATOM 203 CA PHE A 15 3.019 -3.714 -4.459 1.00 0.00 C ATOM 204 C PHE A 15 2.017 -4.064 -3.356 1.00 0.00 C ATOM 205 O PHE A 15 2.399 -4.576 -2.305 1.00 0.00 O ATOM 206 CB PHE A 15 2.952 -2.211 -4.734 1.00 0.00 C ATOM 207 CG PHE A 15 4.130 -1.421 -4.157 1.00 0.00 C ATOM 208 CD1 PHE A 15 4.454 -1.546 -2.842 1.00 0.00 C ATOM 209 CD2 PHE A 15 4.851 -0.593 -4.961 1.00 0.00 C ATOM 210 CE1 PHE A 15 5.546 -0.813 -2.308 1.00 0.00 C ATOM 211 CE2 PHE A 15 5.944 0.140 -4.425 1.00 0.00 C ATOM 212 CZ PHE A 15 6.268 0.015 -3.110 1.00 0.00 C ATOM 0 H PHE A 15 1.745 -4.191 -6.052 1.00 0.00 H new ATOM 0 HA PHE A 15 4.009 -4.023 -4.125 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.912 -2.050 -5.811 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.025 -1.817 -4.319 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.881 -2.203 -2.204 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.593 -0.493 -6.005 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.804 -0.913 -1.264 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.518 0.797 -5.062 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.098 0.573 -2.703 1.00 0.00 H new ATOM 222 N CYS A 16 0.755 -3.772 -3.634 1.00 0.00 N ATOM 223 CA CYS A 16 -0.306 -4.059 -2.683 1.00 0.00 C ATOM 224 C CYS A 16 -1.595 -4.318 -3.466 1.00 0.00 C ATOM 225 O CYS A 16 -2.029 -3.478 -4.252 1.00 0.00 O ATOM 226 CB CYS A 16 -0.475 -2.929 -1.666 1.00 0.00 C ATOM 227 SG CYS A 16 1.000 -1.868 -1.446 1.00 0.00 S ATOM 0 H CYS A 16 0.443 -3.340 -4.504 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.048 -4.946 -2.104 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.312 -2.303 -1.975 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.740 -3.363 -0.702 1.00 0.00 H new ATOM 232 N PHE A 17 -2.172 -5.487 -3.223 1.00 0.00 N ATOM 233 CA PHE A 17 -3.426 -5.849 -3.860 1.00 0.00 C ATOM 234 C PHE A 17 -4.597 -5.698 -2.888 1.00 0.00 C ATOM 235 O PHE A 17 -5.667 -5.223 -3.268 1.00 0.00 O ATOM 236 CB PHE A 17 -3.311 -7.316 -4.277 1.00 0.00 C ATOM 237 CG PHE A 17 -3.948 -7.632 -5.630 1.00 0.00 C ATOM 238 CD1 PHE A 17 -3.305 -7.295 -6.781 1.00 0.00 C ATOM 239 CD2 PHE A 17 -5.159 -8.249 -5.686 1.00 0.00 C ATOM 240 CE1 PHE A 17 -3.897 -7.588 -8.038 1.00 0.00 C ATOM 241 CE2 PHE A 17 -5.752 -8.540 -6.942 1.00 0.00 C ATOM 242 CZ PHE A 17 -5.108 -8.205 -8.092 1.00 0.00 C ATOM 0 H PHE A 17 -1.793 -6.195 -2.594 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.610 -5.198 -4.714 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.257 -7.591 -4.311 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.779 -7.937 -3.513 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.344 -6.804 -6.738 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -5.670 -8.518 -4.773 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -3.386 -7.321 -8.951 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.715 -9.028 -6.985 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.558 -8.429 -9.048 1.00 0.00 H new ATOM 252 N HIS A 18 -4.357 -6.111 -1.653 1.00 0.00 N ATOM 253 CA HIS A 18 -5.348 -5.948 -0.602 1.00 0.00 C ATOM 254 C HIS A 18 -4.712 -5.244 0.598 1.00 0.00 C ATOM 255 O HIS A 18 -4.342 -5.890 1.576 1.00 0.00 O ATOM 256 CB HIS A 18 -5.977 -7.293 -0.235 1.00 0.00 C ATOM 257 CG HIS A 18 -4.989 -8.315 0.276 1.00 0.00 C ATOM 258 ND1 HIS A 18 -4.290 -9.167 -0.561 1.00 0.00 N ATOM 259 CD2 HIS A 18 -4.589 -8.610 1.547 1.00 0.00 C ATOM 260 CE1 HIS A 18 -3.509 -9.937 0.183 1.00 0.00 C ATOM 261 NE2 HIS A 18 -3.696 -9.590 1.488 1.00 0.00 N ATOM 0 H HIS A 18 -3.490 -6.559 -1.356 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.162 -5.318 -0.960 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.741 -7.130 0.525 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.482 -7.698 -1.112 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.940 -8.128 2.448 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -2.842 -10.704 -0.181 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -3.226 -10.014 2.288 1.00 0.00 H new ATOM 269 N GLY A 19 -4.606 -3.928 0.483 1.00 0.00 N ATOM 270 CA GLY A 19 -4.097 -3.120 1.578 1.00 0.00 C ATOM 271 C GLY A 19 -4.401 -1.638 1.352 1.00 0.00 C ATOM 272 O GLY A 19 -4.232 -1.127 0.245 1.00 0.00 O ATOM 0 H GLY A 19 -4.864 -3.401 -0.352 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.545 -3.448 2.516 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.021 -3.264 1.671 1.00 0.00 H new ATOM 276 N THR A 20 -4.841 -0.987 2.419 1.00 0.00 N ATOM 277 CA THR A 20 -5.169 0.428 2.351 1.00 0.00 C ATOM 278 C THR A 20 -4.009 1.214 1.738 1.00 0.00 C ATOM 279 O THR A 20 -2.952 1.350 2.353 1.00 0.00 O ATOM 280 CB THR A 20 -5.542 0.894 3.759 1.00 0.00 C ATOM 281 OG1 THR A 20 -5.795 -0.315 4.470 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.882 1.634 3.795 1.00 0.00 C ATOM 0 H THR A 20 -4.978 -1.413 3.336 1.00 0.00 H new ATOM 0 HA THR A 20 -6.023 0.606 1.697 1.00 0.00 H new ATOM 0 HB THR A 20 -4.757 1.544 4.146 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.611 -0.734 4.124 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.100 1.943 4.817 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.829 2.514 3.153 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.672 0.973 3.440 1.00 0.00 H new ATOM 290 N CYS A 21 -4.245 1.713 0.534 1.00 0.00 N ATOM 291 CA CYS A 21 -3.191 2.360 -0.229 1.00 0.00 C ATOM 292 C CYS A 21 -3.117 3.826 0.202 1.00 0.00 C ATOM 293 O CYS A 21 -4.124 4.534 0.183 1.00 0.00 O ATOM 294 CB CYS A 21 -3.414 2.219 -1.736 1.00 0.00 C ATOM 295 SG CYS A 21 -1.883 2.105 -2.730 1.00 0.00 S ATOM 0 H CYS A 21 -5.151 1.682 0.067 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.238 1.873 -0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.016 1.329 -1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.994 3.073 -2.085 1.00 0.00 H new ATOM 300 N ARG A 22 -1.917 4.239 0.580 1.00 0.00 N ATOM 301 CA ARG A 22 -1.684 5.626 0.946 1.00 0.00 C ATOM 302 C ARG A 22 -0.314 6.085 0.441 1.00 0.00 C ATOM 303 O ARG A 22 0.711 5.512 0.809 1.00 0.00 O ATOM 304 CB ARG A 22 -1.749 5.815 2.463 1.00 0.00 C ATOM 305 CG ARG A 22 -2.943 5.065 3.057 1.00 0.00 C ATOM 306 CD ARG A 22 -3.058 5.321 4.561 1.00 0.00 C ATOM 307 NE ARG A 22 -4.230 4.602 5.109 1.00 0.00 N ATOM 308 CZ ARG A 22 -5.488 5.091 5.104 1.00 0.00 C ATOM 309 NH1 ARG A 22 -5.733 6.222 4.470 1.00 0.00 N ATOM 310 NH2 ARG A 22 -6.482 4.432 5.738 1.00 0.00 N ATOM 0 H ARG A 22 -1.095 3.638 0.641 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.467 6.226 0.483 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.826 5.456 2.918 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.828 6.876 2.698 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.860 5.381 2.559 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.833 3.996 2.874 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.150 4.990 5.065 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.156 6.390 4.750 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.077 3.679 5.516 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.977 6.713 3.993 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.678 6.605 4.457 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.285 3.558 6.225 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.430 4.808 5.729 1.00 0.00 H new ATOM 320 N PHE A 23 -0.340 7.113 -0.394 1.00 0.00 N ATOM 321 CA PHE A 23 0.888 7.676 -0.927 1.00 0.00 C ATOM 322 C PHE A 23 0.967 9.179 -0.653 1.00 0.00 C ATOM 323 O PHE A 23 0.336 9.974 -1.346 1.00 0.00 O ATOM 324 CB PHE A 23 0.867 7.447 -2.440 1.00 0.00 C ATOM 325 CG PHE A 23 2.176 7.811 -3.144 1.00 0.00 C ATOM 326 CD1 PHE A 23 3.164 6.885 -3.261 1.00 0.00 C ATOM 327 CD2 PHE A 23 2.350 9.060 -3.651 1.00 0.00 C ATOM 328 CE1 PHE A 23 4.380 7.222 -3.914 1.00 0.00 C ATOM 329 CE2 PHE A 23 3.564 9.398 -4.305 1.00 0.00 C ATOM 330 CZ PHE A 23 4.554 8.473 -4.422 1.00 0.00 C ATOM 0 H PHE A 23 -1.193 7.571 -0.715 1.00 0.00 H new ATOM 0 HA PHE A 23 1.749 7.202 -0.455 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.641 6.399 -2.635 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.058 8.034 -2.875 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.025 5.893 -2.858 1.00 0.00 H new ATOM 0 HD2 PHE A 23 1.565 9.795 -3.556 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.165 6.487 -4.007 1.00 0.00 H new ATOM 0 HE2 PHE A 23 3.701 10.390 -4.710 1.00 0.00 H new ATOM 0 HZ PHE A 23 5.478 8.731 -4.918 1.00 0.00 H new ATOM 340 N LEU A 24 1.748 9.523 0.362 1.00 0.00 N ATOM 341 CA LEU A 24 1.903 10.915 0.748 1.00 0.00 C ATOM 342 C LEU A 24 2.572 11.685 -0.392 1.00 0.00 C ATOM 343 O LEU A 24 3.791 11.632 -0.550 1.00 0.00 O ATOM 344 CB LEU A 24 2.646 11.021 2.082 1.00 0.00 C ATOM 345 CG LEU A 24 1.792 10.859 3.340 1.00 0.00 C ATOM 346 CD1 LEU A 24 1.355 9.405 3.523 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.522 11.399 4.572 1.00 0.00 C ATOM 0 H LEU A 24 2.280 8.862 0.928 1.00 0.00 H new ATOM 0 HA LEU A 24 0.929 11.375 0.914 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.430 10.264 2.099 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.139 11.992 2.124 1.00 0.00 H new ATOM 0 HG LEU A 24 0.887 11.453 3.217 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.749 9.318 4.425 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.768 9.090 2.660 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.236 8.769 3.615 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.893 11.272 5.453 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.455 10.853 4.711 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.739 12.458 4.431 1.00 0.00 H new ATOM 359 N VAL A 25 1.746 12.383 -1.156 1.00 0.00 N ATOM 360 CA VAL A 25 2.231 13.095 -2.327 1.00 0.00 C ATOM 361 C VAL A 25 3.219 14.177 -1.889 1.00 0.00 C ATOM 362 O VAL A 25 4.121 14.541 -2.641 1.00 0.00 O ATOM 363 CB VAL A 25 1.051 13.650 -3.128 1.00 0.00 C ATOM 364 CG1 VAL A 25 1.534 14.582 -4.241 1.00 0.00 C ATOM 365 CG2 VAL A 25 0.191 12.519 -3.695 1.00 0.00 C ATOM 0 H VAL A 25 0.744 12.471 -0.988 1.00 0.00 H new ATOM 0 HA VAL A 25 2.767 12.417 -2.991 1.00 0.00 H new ATOM 0 HB VAL A 25 0.430 14.233 -2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.676 14.963 -4.795 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.083 15.416 -3.804 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.188 14.032 -4.918 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.640 12.942 -4.259 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.797 11.896 -4.353 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.197 11.912 -2.877 1.00 0.00 H new ATOM 375 N GLN A 26 3.015 14.662 -0.672 1.00 0.00 N ATOM 376 CA GLN A 26 3.806 15.770 -0.165 1.00 0.00 C ATOM 377 C GLN A 26 5.276 15.365 -0.056 1.00 0.00 C ATOM 378 O GLN A 26 6.166 16.205 -0.175 1.00 0.00 O ATOM 379 CB GLN A 26 3.269 16.256 1.182 1.00 0.00 C ATOM 380 CG GLN A 26 3.093 15.089 2.155 1.00 0.00 C ATOM 381 CD GLN A 26 3.133 15.574 3.606 1.00 0.00 C ATOM 382 OE1 GLN A 26 3.939 14.865 4.392 1.00 0.00 O flip ATOM 383 NE2 GLN A 26 2.477 16.529 3.986 1.00 0.00 N flip ATOM 0 H GLN A 26 2.313 14.307 -0.023 1.00 0.00 H new ATOM 0 HA GLN A 26 3.729 16.599 -0.869 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.954 16.989 1.608 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.314 16.760 1.036 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.144 14.589 1.961 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.880 14.353 1.992 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.878 17.030 3.330 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.528 16.827 4.960 1.00 0.00 H new ATOM 392 N GLU A 27 5.488 14.076 0.171 1.00 0.00 N ATOM 393 CA GLU A 27 6.835 13.552 0.315 1.00 0.00 C ATOM 394 C GLU A 27 7.039 12.353 -0.613 1.00 0.00 C ATOM 395 O GLU A 27 8.046 11.654 -0.517 1.00 0.00 O ATOM 396 CB GLU A 27 7.126 13.177 1.769 1.00 0.00 C ATOM 397 CG GLU A 27 7.177 14.421 2.657 1.00 0.00 C ATOM 398 CD GLU A 27 8.390 15.289 2.316 1.00 0.00 C ATOM 399 OE1 GLU A 27 9.526 14.794 2.321 1.00 0.00 O ATOM 400 OE2 GLU A 27 8.119 16.519 2.040 1.00 0.00 O ATOM 0 H GLU A 27 4.748 13.379 0.259 1.00 0.00 H new ATOM 0 HA GLU A 27 7.540 14.332 0.029 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.356 12.497 2.134 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.075 12.645 1.828 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.263 15.001 2.529 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.222 14.123 3.704 1.00 0.00 H new ATOM 407 N ASP A 28 6.068 12.152 -1.490 1.00 0.00 N ATOM 408 CA ASP A 28 6.095 11.011 -2.390 1.00 0.00 C ATOM 409 C ASP A 28 6.551 9.771 -1.619 1.00 0.00 C ATOM 410 O ASP A 28 7.463 9.068 -2.050 1.00 0.00 O ATOM 411 CB ASP A 28 7.077 11.239 -3.541 1.00 0.00 C ATOM 412 CG ASP A 28 6.782 12.463 -4.409 1.00 0.00 C ATOM 413 OD1 ASP A 28 7.342 13.557 -4.020 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.053 12.375 -5.409 1.00 0.00 O ATOM 0 H ASP A 28 5.256 12.760 -1.597 1.00 0.00 H new ATOM 0 HA ASP A 28 5.092 10.877 -2.794 1.00 0.00 H new ATOM 0 HB2 ASP A 28 8.081 11.339 -3.128 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.080 10.354 -4.177 1.00 0.00 H new ATOM 419 N LYS A 29 5.895 9.540 -0.491 1.00 0.00 N ATOM 420 CA LYS A 29 6.259 8.430 0.373 1.00 0.00 C ATOM 421 C LYS A 29 5.159 7.369 0.325 1.00 0.00 C ATOM 422 O LYS A 29 4.068 7.575 0.856 1.00 0.00 O ATOM 423 CB LYS A 29 6.569 8.931 1.785 1.00 0.00 C ATOM 424 CG LYS A 29 8.028 9.375 1.902 1.00 0.00 C ATOM 425 CD LYS A 29 8.936 8.192 2.244 1.00 0.00 C ATOM 426 CE LYS A 29 10.397 8.634 2.351 1.00 0.00 C ATOM 427 NZ LYS A 29 11.266 7.481 2.675 1.00 0.00 N ATOM 0 H LYS A 29 5.113 10.103 -0.156 1.00 0.00 H new ATOM 0 HA LYS A 29 7.174 7.956 0.019 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.911 9.764 2.032 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.367 8.140 2.508 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.351 9.826 0.964 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.118 10.141 2.672 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.618 7.745 3.186 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.840 7.422 1.478 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.716 9.085 1.411 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.496 9.399 3.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.254 7.799 2.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.971 7.068 3.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.185 6.764 1.926 1.00 0.00 H new ATOM 440 N PRO A 30 5.422 6.218 -0.310 1.00 0.00 N ATOM 441 CA PRO A 30 4.436 5.136 -0.350 1.00 0.00 C ATOM 442 C PRO A 30 4.225 4.497 1.013 1.00 0.00 C ATOM 443 O PRO A 30 5.144 4.451 1.830 1.00 0.00 O ATOM 444 CB PRO A 30 5.025 4.145 -1.356 1.00 0.00 C ATOM 445 CG PRO A 30 6.506 4.383 -1.264 1.00 0.00 C ATOM 446 CD PRO A 30 6.657 5.857 -1.032 1.00 0.00 C ATOM 0 HA PRO A 30 3.446 5.490 -0.637 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.768 3.117 -1.102 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.652 4.328 -2.364 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.946 3.809 -0.448 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.011 4.075 -2.179 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.547 6.082 -0.444 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.748 6.404 -1.970 1.00 0.00 H new ATOM 454 N ALA A 31 3.009 4.016 1.224 1.00 0.00 N ATOM 455 CA ALA A 31 2.669 3.363 2.476 1.00 0.00 C ATOM 456 C ALA A 31 1.373 2.570 2.298 1.00 0.00 C ATOM 457 O ALA A 31 0.323 3.145 2.018 1.00 0.00 O ATOM 458 CB ALA A 31 2.565 4.410 3.587 1.00 0.00 C ATOM 0 H ALA A 31 2.247 4.066 0.548 1.00 0.00 H new ATOM 0 HA ALA A 31 3.449 2.658 2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.310 3.920 4.526 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.521 4.924 3.694 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.790 5.134 3.333 1.00 0.00 H new ATOM 464 N CYS A 32 1.489 1.261 2.468 1.00 0.00 N ATOM 465 CA CYS A 32 0.333 0.387 2.356 1.00 0.00 C ATOM 466 C CYS A 32 0.010 -0.163 3.746 1.00 0.00 C ATOM 467 O CYS A 32 0.903 -0.328 4.576 1.00 0.00 O ATOM 468 CB CYS A 32 0.569 -0.733 1.341 1.00 0.00 C ATOM 469 SG CYS A 32 0.395 -0.231 -0.411 1.00 0.00 S ATOM 0 H CYS A 32 2.365 0.785 2.682 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.520 0.954 1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.571 -1.135 1.491 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.133 -1.542 1.544 1.00 0.00 H new ATOM 474 N VAL A 33 -1.270 -0.429 3.959 1.00 0.00 N ATOM 475 CA VAL A 33 -1.715 -1.014 5.213 1.00 0.00 C ATOM 476 C VAL A 33 -2.524 -2.279 4.920 1.00 0.00 C ATOM 477 O VAL A 33 -3.746 -2.223 4.793 1.00 0.00 O ATOM 478 CB VAL A 33 -2.494 0.020 6.026 1.00 0.00 C ATOM 479 CG1 VAL A 33 -2.573 -0.387 7.499 1.00 0.00 C ATOM 480 CG2 VAL A 33 -1.881 1.413 5.874 1.00 0.00 C ATOM 0 H VAL A 33 -2.014 -0.250 3.284 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.861 -1.308 5.823 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.510 0.057 5.634 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.132 0.366 8.055 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -3.077 -1.350 7.584 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.566 -0.467 7.909 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.455 2.129 6.463 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.850 1.397 6.226 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.901 1.707 4.825 1.00 0.00 H new ATOM 490 N CYS A 34 -1.810 -3.391 4.823 1.00 0.00 N ATOM 491 CA CYS A 34 -2.429 -4.647 4.434 1.00 0.00 C ATOM 492 C CYS A 34 -3.302 -5.132 5.594 1.00 0.00 C ATOM 493 O CYS A 34 -2.945 -4.960 6.758 1.00 0.00 O ATOM 494 CB CYS A 34 -1.386 -5.691 4.030 1.00 0.00 C ATOM 495 SG CYS A 34 -0.269 -5.174 2.676 1.00 0.00 S ATOM 0 H CYS A 34 -0.808 -3.448 5.007 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.051 -4.491 3.553 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.784 -5.940 4.904 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.902 -6.602 3.728 1.00 0.00 H new ATOM 500 N HIS A 35 -4.429 -5.727 5.235 1.00 0.00 N ATOM 501 CA HIS A 35 -5.381 -6.190 6.231 1.00 0.00 C ATOM 502 C HIS A 35 -5.088 -7.649 6.584 1.00 0.00 C ATOM 503 O HIS A 35 -4.868 -8.474 5.698 1.00 0.00 O ATOM 504 CB HIS A 35 -6.818 -5.973 5.749 1.00 0.00 C ATOM 505 CG HIS A 35 -7.006 -4.730 4.915 1.00 0.00 C ATOM 506 ND1 HIS A 35 -6.700 -4.479 3.610 1.00 0.00 N flip ATOM 507 CD2 HIS A 35 -7.567 -3.569 5.415 1.00 0.00 C flip ATOM 508 CE1 HIS A 35 -7.056 -3.231 3.327 1.00 0.00 C flip ATOM 509 NE2 HIS A 35 -7.594 -2.665 4.446 1.00 0.00 N flip ATOM 0 H HIS A 35 -4.705 -5.900 4.268 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.272 -5.604 7.144 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.129 -6.840 5.166 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.477 -5.919 6.616 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.270 -5.138 2.961 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.923 -3.424 6.424 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.939 -2.745 2.370 1.00 0.00 H new ATOM 517 N SER A 36 -5.094 -7.924 7.880 1.00 0.00 N ATOM 518 CA SER A 36 -4.789 -9.259 8.364 1.00 0.00 C ATOM 519 C SER A 36 -5.745 -10.274 7.734 1.00 0.00 C ATOM 520 O SER A 36 -6.831 -9.913 7.285 1.00 0.00 O ATOM 521 CB SER A 36 -4.875 -9.324 9.890 1.00 0.00 C ATOM 522 OG SER A 36 -6.166 -8.958 10.368 1.00 0.00 O ATOM 0 H SER A 36 -5.306 -7.244 8.610 1.00 0.00 H new ATOM 0 HA SER A 36 -3.767 -9.504 8.074 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.638 -10.334 10.224 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.126 -8.661 10.324 1.00 0.00 H new ATOM 0 HG SER A 36 -6.181 -9.014 11.346 1.00 0.00 H new ATOM 528 N GLY A 37 -5.305 -11.524 7.721 1.00 0.00 N ATOM 529 CA GLY A 37 -6.110 -12.595 7.160 1.00 0.00 C ATOM 530 C GLY A 37 -5.585 -13.013 5.785 1.00 0.00 C ATOM 531 O GLY A 37 -6.363 -13.384 4.906 1.00 0.00 O ATOM 0 H GLY A 37 -4.401 -11.819 8.090 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.101 -13.452 7.833 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.146 -12.269 7.074 1.00 0.00 H new ATOM 535 N TYR A 38 -4.270 -12.939 5.642 1.00 0.00 N ATOM 536 CA TYR A 38 -3.629 -13.335 4.400 1.00 0.00 C ATOM 537 C TYR A 38 -2.162 -13.700 4.631 1.00 0.00 C ATOM 538 O TYR A 38 -1.721 -13.819 5.774 1.00 0.00 O ATOM 539 CB TYR A 38 -3.700 -12.115 3.480 1.00 0.00 C ATOM 540 CG TYR A 38 -2.635 -11.055 3.770 1.00 0.00 C ATOM 541 CD1 TYR A 38 -2.749 -10.249 4.884 1.00 0.00 C ATOM 542 CD2 TYR A 38 -1.560 -10.906 2.917 1.00 0.00 C ATOM 543 CE1 TYR A 38 -1.746 -9.252 5.157 1.00 0.00 C ATOM 544 CE2 TYR A 38 -0.558 -9.909 3.190 1.00 0.00 C ATOM 545 CZ TYR A 38 -0.701 -9.131 4.297 1.00 0.00 C ATOM 546 OH TYR A 38 0.246 -8.189 4.554 1.00 0.00 O ATOM 0 H TYR A 38 -3.631 -12.611 6.366 1.00 0.00 H new ATOM 0 HA TYR A 38 -4.124 -14.208 3.975 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.597 -12.446 2.446 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.686 -11.660 3.572 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -3.590 -10.366 5.551 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.471 -11.537 2.045 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.823 -8.615 6.026 1.00 0.00 H new ATOM 0 HE2 TYR A 38 0.288 -9.782 2.531 1.00 0.00 H new ATOM 0 HH TYR A 38 0.413 -7.664 3.744 1.00 0.00 H new ATOM 556 N VAL A 39 -1.445 -13.867 3.529 1.00 0.00 N ATOM 557 CA VAL A 39 -0.068 -14.325 3.595 1.00 0.00 C ATOM 558 C VAL A 39 0.859 -13.123 3.778 1.00 0.00 C ATOM 559 O VAL A 39 0.496 -12.151 4.439 1.00 0.00 O ATOM 560 CB VAL A 39 0.267 -15.154 2.352 1.00 0.00 C ATOM 561 CG1 VAL A 39 1.411 -16.128 2.635 1.00 0.00 C ATOM 562 CG2 VAL A 39 -0.970 -15.894 1.837 1.00 0.00 C ATOM 0 H VAL A 39 -1.792 -13.693 2.586 1.00 0.00 H new ATOM 0 HA VAL A 39 0.075 -14.978 4.456 1.00 0.00 H new ATOM 0 HB VAL A 39 0.597 -14.469 1.571 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.629 -16.704 1.736 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.299 -15.570 2.932 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.122 -16.805 3.439 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.705 -16.475 0.954 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.343 -16.563 2.613 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.744 -15.172 1.577 1.00 0.00 H new ATOM 572 N GLY A 40 2.037 -13.227 3.182 1.00 0.00 N ATOM 573 CA GLY A 40 3.046 -12.192 3.332 1.00 0.00 C ATOM 574 C GLY A 40 3.986 -12.164 2.125 1.00 0.00 C ATOM 575 O GLY A 40 4.743 -13.106 1.901 1.00 0.00 O ATOM 0 H GLY A 40 2.316 -14.012 2.594 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.563 -11.221 3.444 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.621 -12.368 4.241 1.00 0.00 H new ATOM 579 N ALA A 41 3.907 -11.071 1.381 1.00 0.00 N ATOM 580 CA ALA A 41 4.779 -10.882 0.234 1.00 0.00 C ATOM 581 C ALA A 41 4.570 -9.477 -0.335 1.00 0.00 C ATOM 582 O ALA A 41 5.329 -8.560 -0.026 1.00 0.00 O ATOM 583 CB ALA A 41 4.507 -11.976 -0.800 1.00 0.00 C ATOM 0 H ALA A 41 3.253 -10.307 1.550 1.00 0.00 H new ATOM 0 HA ALA A 41 5.825 -10.965 0.530 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.161 -11.834 -1.660 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.699 -12.953 -0.355 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.467 -11.922 -1.122 1.00 0.00 H new ATOM 589 N ARG A 42 3.538 -9.354 -1.156 1.00 0.00 N ATOM 590 CA ARG A 42 3.096 -8.046 -1.611 1.00 0.00 C ATOM 591 C ARG A 42 1.598 -7.871 -1.350 1.00 0.00 C ATOM 592 O ARG A 42 0.956 -7.011 -1.950 1.00 0.00 O ATOM 593 CB ARG A 42 3.370 -7.861 -3.104 1.00 0.00 C ATOM 594 CG ARG A 42 4.868 -7.965 -3.403 1.00 0.00 C ATOM 595 CD ARG A 42 5.213 -9.327 -4.010 1.00 0.00 C ATOM 596 NE ARG A 42 4.727 -9.397 -5.406 1.00 0.00 N ATOM 597 CZ ARG A 42 3.744 -10.222 -5.825 1.00 0.00 C ATOM 598 NH1 ARG A 42 3.175 -11.033 -4.954 1.00 0.00 N ATOM 599 NH2 ARG A 42 3.350 -10.217 -7.116 1.00 0.00 N ATOM 0 H ARG A 42 2.995 -10.138 -1.518 1.00 0.00 H new ATOM 0 HA ARG A 42 3.656 -7.295 -1.054 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.828 -8.616 -3.673 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.997 -6.889 -3.428 1.00 0.00 H new ATOM 0 HG2 ARG A 42 5.161 -7.172 -4.091 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.437 -7.817 -2.485 1.00 0.00 H new ATOM 0 HD2 ARG A 42 6.291 -9.483 -3.983 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.761 -10.123 -3.418 1.00 0.00 H new ATOM 0 HE ARG A 42 5.162 -8.783 -6.095 1.00 0.00 H new ATOM 0 HH11 ARG A 42 3.479 -11.030 -3.980 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.431 -11.663 -5.254 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.796 -9.587 -7.783 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.607 -10.843 -7.425 1.00 0.00 H new ATOM 609 N CYS A 43 1.086 -8.701 -0.454 1.00 0.00 N ATOM 610 CA CYS A 43 -0.330 -8.670 -0.128 1.00 0.00 C ATOM 611 C CYS A 43 -1.124 -8.938 -1.408 1.00 0.00 C ATOM 612 O CYS A 43 -2.072 -8.217 -1.717 1.00 0.00 O ATOM 613 CB CYS A 43 -0.731 -7.347 0.526 1.00 0.00 C ATOM 614 SG CYS A 43 0.439 -6.731 1.791 1.00 0.00 S ATOM 0 H CYS A 43 1.626 -9.399 0.057 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.554 -9.444 0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.835 -6.590 -0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.712 -7.468 0.986 1.00 0.00 H new ATOM 619 N GLU A 44 -0.706 -9.975 -2.119 1.00 0.00 N ATOM 620 CA GLU A 44 -1.387 -10.366 -3.343 1.00 0.00 C ATOM 621 C GLU A 44 -2.059 -11.728 -3.164 1.00 0.00 C ATOM 622 O GLU A 44 -2.835 -12.159 -4.016 1.00 0.00 O ATOM 623 CB GLU A 44 -0.418 -10.383 -4.527 1.00 0.00 C ATOM 624 CG GLU A 44 -1.176 -10.439 -5.854 1.00 0.00 C ATOM 625 CD GLU A 44 -0.268 -10.045 -7.021 1.00 0.00 C ATOM 626 OE1 GLU A 44 0.482 -10.887 -7.535 1.00 0.00 O ATOM 627 OE2 GLU A 44 -0.363 -8.813 -7.393 1.00 0.00 O ATOM 0 H GLU A 44 0.095 -10.556 -1.872 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.159 -9.628 -3.559 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.210 -9.493 -4.500 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.245 -11.244 -4.446 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.563 -11.445 -6.014 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.035 -9.769 -5.815 1.00 0.00 H new ATOM 634 N HIS A 45 -1.739 -12.369 -2.049 1.00 0.00 N ATOM 635 CA HIS A 45 -2.296 -13.677 -1.750 1.00 0.00 C ATOM 636 C HIS A 45 -2.839 -13.689 -0.321 1.00 0.00 C ATOM 637 O HIS A 45 -2.347 -12.961 0.540 1.00 0.00 O ATOM 638 CB HIS A 45 -1.264 -14.778 -2.003 1.00 0.00 C ATOM 639 CG HIS A 45 -1.840 -16.027 -2.626 1.00 0.00 C ATOM 640 ND1 HIS A 45 -1.972 -16.190 -3.994 1.00 0.00 N ATOM 641 CD2 HIS A 45 -2.314 -17.171 -2.054 1.00 0.00 C ATOM 642 CE1 HIS A 45 -2.504 -17.382 -4.223 1.00 0.00 C ATOM 643 NE2 HIS A 45 -2.716 -17.988 -3.019 1.00 0.00 N ATOM 0 H HIS A 45 -1.100 -12.006 -1.341 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.131 -13.883 -2.420 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -0.482 -14.387 -2.654 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.789 -15.041 -1.058 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.355 -17.377 -0.995 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.730 -17.800 -5.193 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -3.117 -18.916 -2.883 1.00 0.00 H new ATOM 651 N ALA A 46 -3.846 -14.525 -0.110 1.00 0.00 N ATOM 652 CA ALA A 46 -4.480 -14.620 1.193 1.00 0.00 C ATOM 653 C ALA A 46 -4.952 -16.056 1.422 1.00 0.00 C ATOM 654 O ALA A 46 -5.720 -16.596 0.626 1.00 0.00 O ATOM 655 CB ALA A 46 -5.626 -13.609 1.278 1.00 0.00 C ATOM 0 H ALA A 46 -4.238 -15.143 -0.821 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.770 -14.376 1.984 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -6.102 -13.680 2.256 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.234 -12.602 1.138 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.359 -13.824 0.501 1.00 0.00 H new ATOM 661 N ASP A 47 -4.473 -16.636 2.513 1.00 0.00 N ATOM 662 CA ASP A 47 -4.851 -17.994 2.866 1.00 0.00 C ATOM 663 C ASP A 47 -6.374 -18.081 2.985 1.00 0.00 C ATOM 664 O ASP A 47 -7.019 -17.140 3.446 1.00 0.00 O ATOM 665 CB ASP A 47 -4.249 -18.401 4.212 1.00 0.00 C ATOM 666 CG ASP A 47 -4.573 -19.827 4.660 1.00 0.00 C ATOM 667 OD1 ASP A 47 -3.786 -20.737 4.195 1.00 0.00 O ATOM 668 OD2 ASP A 47 -5.528 -20.058 5.417 1.00 0.00 O ATOM 0 H ASP A 47 -3.827 -16.190 3.164 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.479 -18.660 2.088 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -3.166 -18.291 4.157 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.602 -17.707 4.975 1.00 0.00 H new