USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=10 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 18 HIS : no HD1:sc= -1.04 X(o=-0.17,f=0.059) USER MOD Set 1.2: A 36 SER OG : rot 83:sc= -0.242! USER MOD Set 1.3: A 38 TYR OH : rot 110:sc= 1.11 USER MOD Set 2.1: A 20 THR OG1 : rot 180:sc= -0.557 USER MOD Set 2.2: A 35 HIS : no HE2:sc= -0.443 K(o=-1,f=-3.9!) USER MOD Set 3.1: A 11 SER OG : rot 51:sc= 1.28 USER MOD Set 3.2: A 16 CYS SG : rot -107:sc= -9.64! USER MOD Set 3.3: A 32 CYS SG : rot -176:sc= -17.1! USER MOD Set 4.1: A 8 CYS SG : rot -70:sc= -29.8! USER MOD Set 4.2: A 21 CYS SG : rot 114:sc= -20.7! USER MOD Set 5.1: A 4 HIS : no HD1:sc= -1.52! K(o=-1.6!,f=-0.55) USER MOD Set 5.2: A 26 GLN : amide:sc= -0.0397 K(o=-1.6,f=-0.82) USER MOD Single : A 6 ASN : amide:sc= -1.2 K(o=-1.2,f=-0.4) USER MOD Single : A 12 HIS : no HD1:sc= -0.0721 X(o=-0.072,f=-0.072) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.771! USER MOD Single : A 14 GLN : amide:sc= -0.836! K(o=-0.84!,f=-1.9) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 HIS : no HD1:sc= -0.232 X(o=-0.23,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 -2.214 14.557 -1.205 1.00 0.00 N ATOM 45 CA HIS A 4 -1.168 13.984 -0.378 1.00 0.00 C ATOM 46 C HIS A 4 -1.717 12.773 0.379 1.00 0.00 C ATOM 47 O HIS A 4 -2.802 12.837 0.954 1.00 0.00 O ATOM 48 CB HIS A 4 -0.568 15.041 0.550 1.00 0.00 C ATOM 49 CG HIS A 4 -1.596 15.874 1.277 1.00 0.00 C ATOM 50 ND1 HIS A 4 -1.260 16.796 2.254 1.00 0.00 N ATOM 51 CD2 HIS A 4 -2.954 15.916 1.160 1.00 0.00 C ATOM 52 CE1 HIS A 4 -2.373 17.361 2.697 1.00 0.00 C ATOM 53 NE2 HIS A 4 -3.422 16.814 2.018 1.00 0.00 N ATOM 0 HA HIS A 4 -0.352 13.634 -1.010 1.00 0.00 H new ATOM 0 HB2 HIS A 4 0.069 14.546 1.284 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.073 15.701 -0.034 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.548 15.319 0.484 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.438 18.121 3.461 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -4.404 17.055 2.148 1.00 0.00 H new ATOM 61 N PHE A 5 -0.942 11.698 0.355 1.00 0.00 N ATOM 62 CA PHE A 5 -1.339 10.475 1.033 1.00 0.00 C ATOM 63 C PHE A 5 -2.847 10.250 0.920 1.00 0.00 C ATOM 64 O PHE A 5 -3.486 9.808 1.874 1.00 0.00 O ATOM 65 CB PHE A 5 -0.968 10.641 2.508 1.00 0.00 C ATOM 66 CG PHE A 5 -1.444 9.495 3.402 1.00 0.00 C ATOM 67 CD1 PHE A 5 -0.840 8.279 3.329 1.00 0.00 C ATOM 68 CD2 PHE A 5 -2.474 9.691 4.269 1.00 0.00 C ATOM 69 CE1 PHE A 5 -1.282 7.215 4.159 1.00 0.00 C ATOM 70 CE2 PHE A 5 -2.917 8.627 5.099 1.00 0.00 C ATOM 71 CZ PHE A 5 -2.312 7.411 5.026 1.00 0.00 C ATOM 0 H PHE A 5 -0.042 11.648 -0.123 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.837 9.619 0.581 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.115 10.728 2.592 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.392 11.575 2.876 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.024 8.122 2.639 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.955 10.656 4.326 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.800 6.250 4.102 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.734 8.783 5.788 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.649 6.601 5.656 1.00 0.00 H new ATOM 81 N ASN A 6 -3.373 10.562 -0.255 1.00 0.00 N ATOM 82 CA ASN A 6 -4.795 10.399 -0.505 1.00 0.00 C ATOM 83 C ASN A 6 -5.038 10.322 -2.013 1.00 0.00 C ATOM 84 O ASN A 6 -4.156 10.647 -2.806 1.00 0.00 O ATOM 85 CB ASN A 6 -5.591 11.588 0.040 1.00 0.00 C ATOM 86 CG ASN A 6 -7.024 11.177 0.384 1.00 0.00 C ATOM 87 OD1 ASN A 6 -7.988 11.838 0.029 1.00 0.00 O ATOM 88 ND2 ASN A 6 -7.111 10.053 1.089 1.00 0.00 N ATOM 0 H ASN A 6 -2.840 10.927 -1.045 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.121 9.486 -0.006 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.099 11.983 0.929 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.606 12.389 -0.699 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.025 9.694 1.366 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.264 9.550 1.353 1.00 0.00 H new ATOM 95 N ASP A 7 -6.240 9.887 -2.366 1.00 0.00 N ATOM 96 CA ASP A 7 -6.610 9.762 -3.765 1.00 0.00 C ATOM 97 C ASP A 7 -5.498 9.027 -4.519 1.00 0.00 C ATOM 98 O ASP A 7 -5.368 9.169 -5.733 1.00 0.00 O ATOM 99 CB ASP A 7 -6.790 11.136 -4.413 1.00 0.00 C ATOM 100 CG ASP A 7 -8.216 11.691 -4.366 1.00 0.00 C ATOM 101 OD1 ASP A 7 -8.917 11.306 -3.354 1.00 0.00 O ATOM 102 OD2 ASP A 7 -8.634 12.451 -5.252 1.00 0.00 O ATOM 0 H ASP A 7 -6.970 9.617 -1.706 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.550 9.213 -3.816 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.124 11.844 -3.920 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.474 11.074 -5.454 1.00 0.00 H new ATOM 107 N CYS A 8 -4.725 8.258 -3.765 1.00 0.00 N ATOM 108 CA CYS A 8 -3.629 7.501 -4.346 1.00 0.00 C ATOM 109 C CYS A 8 -4.171 6.708 -5.536 1.00 0.00 C ATOM 110 O CYS A 8 -5.368 6.745 -5.818 1.00 0.00 O ATOM 111 CB CYS A 8 -2.959 6.593 -3.312 1.00 0.00 C ATOM 112 SG CYS A 8 -3.534 4.856 -3.329 1.00 0.00 S ATOM 0 H CYS A 8 -4.836 8.143 -2.758 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.853 8.185 -4.690 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.882 6.606 -3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.131 7.008 -2.319 1.00 0.00 H new ATOM 0 HG CYS A 8 -4.750 4.797 -2.873 1.00 0.00 H new ATOM 117 N PRO A 9 -3.241 5.989 -6.220 1.00 0.00 N ATOM 118 CA PRO A 9 -3.613 5.188 -7.373 1.00 0.00 C ATOM 119 C PRO A 9 -4.334 3.909 -6.943 1.00 0.00 C ATOM 120 O PRO A 9 -4.719 3.770 -5.783 1.00 0.00 O ATOM 121 CB PRO A 9 -2.307 4.917 -8.102 1.00 0.00 C ATOM 122 CG PRO A 9 -1.203 5.177 -7.090 1.00 0.00 C ATOM 123 CD PRO A 9 -1.815 5.921 -5.914 1.00 0.00 C ATOM 0 HA PRO A 9 -4.321 5.697 -8.027 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.269 3.890 -8.466 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.202 5.568 -8.970 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.760 4.238 -6.759 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.403 5.766 -7.540 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.636 5.395 -4.976 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.385 6.917 -5.808 1.00 0.00 H new ATOM 131 N ASP A 10 -4.496 3.008 -7.901 1.00 0.00 N ATOM 132 CA ASP A 10 -5.165 1.746 -7.635 1.00 0.00 C ATOM 133 C ASP A 10 -4.128 0.620 -7.612 1.00 0.00 C ATOM 134 O ASP A 10 -4.143 -0.261 -8.469 1.00 0.00 O ATOM 135 CB ASP A 10 -6.187 1.423 -8.726 1.00 0.00 C ATOM 136 CG ASP A 10 -6.963 0.121 -8.521 1.00 0.00 C ATOM 137 OD1 ASP A 10 -7.118 -0.233 -7.291 1.00 0.00 O ATOM 138 OD2 ASP A 10 -7.398 -0.523 -9.489 1.00 0.00 O ATOM 0 H ASP A 10 -4.176 3.127 -8.862 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.676 1.831 -6.676 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.899 2.246 -8.791 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.669 1.373 -9.684 1.00 0.00 H new ATOM 143 N SER A 11 -3.253 0.686 -6.619 1.00 0.00 N ATOM 144 CA SER A 11 -2.211 -0.316 -6.472 1.00 0.00 C ATOM 145 C SER A 11 -0.941 0.138 -7.195 1.00 0.00 C ATOM 146 O SER A 11 0.166 -0.061 -6.698 1.00 0.00 O ATOM 147 CB SER A 11 -2.672 -1.673 -7.010 1.00 0.00 C ATOM 148 OG SER A 11 -1.967 -2.754 -6.405 1.00 0.00 O ATOM 0 H SER A 11 -3.244 1.418 -5.909 1.00 0.00 H new ATOM 0 HA SER A 11 -1.995 -0.431 -5.410 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.740 -1.791 -6.830 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.526 -1.704 -8.090 1.00 0.00 H new ATOM 0 HG SER A 11 -1.998 -2.660 -5.430 1.00 0.00 H new ATOM 154 N HIS A 12 -1.145 0.740 -8.358 1.00 0.00 N ATOM 155 CA HIS A 12 -0.030 1.225 -9.155 1.00 0.00 C ATOM 156 C HIS A 12 0.999 1.898 -8.243 1.00 0.00 C ATOM 157 O HIS A 12 2.187 1.927 -8.557 1.00 0.00 O ATOM 158 CB HIS A 12 -0.521 2.144 -10.274 1.00 0.00 C ATOM 159 CG HIS A 12 -1.581 1.527 -11.155 1.00 0.00 C ATOM 160 ND1 HIS A 12 -1.443 0.276 -11.729 1.00 0.00 N ATOM 161 CD2 HIS A 12 -2.797 2.001 -11.551 1.00 0.00 C ATOM 162 CE1 HIS A 12 -2.532 0.019 -12.439 1.00 0.00 C ATOM 163 NE2 HIS A 12 -3.371 1.090 -12.327 1.00 0.00 N ATOM 0 H HIS A 12 -2.065 0.903 -8.767 1.00 0.00 H new ATOM 0 HA HIS A 12 0.464 0.385 -9.644 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.918 3.058 -9.832 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.329 2.432 -10.893 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.221 2.956 -11.279 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.722 -0.880 -13.007 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -4.287 1.176 -12.767 1.00 0.00 H new ATOM 171 N THR A 13 0.503 2.422 -7.131 1.00 0.00 N ATOM 172 CA THR A 13 1.364 3.093 -6.172 1.00 0.00 C ATOM 173 C THR A 13 2.611 2.252 -5.896 1.00 0.00 C ATOM 174 O THR A 13 3.657 2.467 -6.508 1.00 0.00 O ATOM 175 CB THR A 13 0.538 3.383 -4.918 1.00 0.00 C ATOM 176 OG1 THR A 13 1.472 3.254 -3.849 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.503 2.297 -4.637 1.00 0.00 C ATOM 0 H THR A 13 -0.484 2.395 -6.873 1.00 0.00 H new ATOM 0 HA THR A 13 1.730 4.042 -6.565 1.00 0.00 H new ATOM 0 HB THR A 13 0.037 4.345 -5.028 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.020 3.428 -2.997 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.061 2.552 -3.736 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.189 2.224 -5.481 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.001 1.340 -4.494 1.00 0.00 H new ATOM 185 N GLN A 14 2.462 1.311 -4.975 1.00 0.00 N ATOM 186 CA GLN A 14 3.563 0.438 -4.610 1.00 0.00 C ATOM 187 C GLN A 14 3.328 -0.971 -5.161 1.00 0.00 C ATOM 188 O GLN A 14 4.114 -1.881 -4.903 1.00 0.00 O ATOM 189 CB GLN A 14 3.762 0.409 -3.093 1.00 0.00 C ATOM 190 CG GLN A 14 2.901 -0.680 -2.450 1.00 0.00 C ATOM 191 CD GLN A 14 3.765 -1.840 -1.949 1.00 0.00 C ATOM 192 OE1 GLN A 14 4.475 -1.738 -0.963 1.00 0.00 O ATOM 193 NE2 GLN A 14 3.667 -2.944 -2.684 1.00 0.00 N ATOM 0 H GLN A 14 1.593 1.135 -4.470 1.00 0.00 H new ATOM 0 HA GLN A 14 4.477 0.833 -5.054 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.812 0.230 -2.863 1.00 0.00 H new ATOM 0 HB3 GLN A 14 3.504 1.380 -2.670 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.336 -0.258 -1.619 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.175 -1.049 -3.174 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.053 -2.962 -3.498 1.00 0.00 H new ATOM 0 HE22 GLN A 14 4.206 -3.773 -2.434 1.00 0.00 H new ATOM 202 N PHE A 15 2.242 -1.106 -5.907 1.00 0.00 N ATOM 203 CA PHE A 15 1.893 -2.388 -6.496 1.00 0.00 C ATOM 204 C PHE A 15 1.475 -3.390 -5.418 1.00 0.00 C ATOM 205 O PHE A 15 2.286 -3.781 -4.580 1.00 0.00 O ATOM 206 CB PHE A 15 3.144 -2.911 -7.203 1.00 0.00 C ATOM 207 CG PHE A 15 4.167 -1.824 -7.542 1.00 0.00 C ATOM 208 CD1 PHE A 15 3.778 -0.712 -8.221 1.00 0.00 C ATOM 209 CD2 PHE A 15 5.466 -1.971 -7.164 1.00 0.00 C ATOM 210 CE1 PHE A 15 4.728 0.296 -8.535 1.00 0.00 C ATOM 211 CE2 PHE A 15 6.415 -0.963 -7.478 1.00 0.00 C ATOM 212 CZ PHE A 15 6.026 0.149 -8.157 1.00 0.00 C ATOM 0 H PHE A 15 1.592 -0.349 -6.117 1.00 0.00 H new ATOM 0 HA PHE A 15 1.057 -2.266 -7.185 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.621 -3.660 -6.570 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.846 -3.414 -8.123 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.747 -0.595 -8.521 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.775 -2.855 -6.625 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.419 1.179 -9.074 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.446 -1.079 -7.178 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.748 0.916 -8.396 1.00 0.00 H new ATOM 222 N CYS A 16 0.209 -3.777 -5.474 1.00 0.00 N ATOM 223 CA CYS A 16 -0.327 -4.726 -4.513 1.00 0.00 C ATOM 224 C CYS A 16 -1.387 -5.576 -5.216 1.00 0.00 C ATOM 225 O CYS A 16 -1.780 -5.277 -6.343 1.00 0.00 O ATOM 226 CB CYS A 16 -0.888 -4.023 -3.275 1.00 0.00 C ATOM 227 SG CYS A 16 -1.189 -2.230 -3.483 1.00 0.00 S ATOM 0 H CYS A 16 -0.461 -3.450 -6.170 1.00 0.00 H new ATOM 0 HA CYS A 16 0.474 -5.371 -4.152 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.825 -4.504 -2.994 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.194 -4.167 -2.447 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.295 -1.560 -2.819 1.00 0.00 H new ATOM 232 N PHE A 17 -1.820 -6.619 -4.523 1.00 0.00 N ATOM 233 CA PHE A 17 -2.826 -7.513 -5.067 1.00 0.00 C ATOM 234 C PHE A 17 -4.159 -7.350 -4.334 1.00 0.00 C ATOM 235 O PHE A 17 -5.214 -7.674 -4.877 1.00 0.00 O ATOM 236 CB PHE A 17 -2.315 -8.940 -4.860 1.00 0.00 C ATOM 237 CG PHE A 17 -1.617 -9.536 -6.085 1.00 0.00 C ATOM 238 CD1 PHE A 17 -0.281 -9.359 -6.258 1.00 0.00 C ATOM 239 CD2 PHE A 17 -2.334 -10.241 -7.000 1.00 0.00 C ATOM 240 CE1 PHE A 17 0.367 -9.910 -7.394 1.00 0.00 C ATOM 241 CE2 PHE A 17 -1.687 -10.793 -8.137 1.00 0.00 C ATOM 242 CZ PHE A 17 -0.349 -10.616 -8.310 1.00 0.00 C ATOM 0 H PHE A 17 -1.492 -6.864 -3.589 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.992 -7.289 -6.121 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.621 -8.948 -4.020 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.154 -9.579 -4.586 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.288 -8.799 -5.531 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.396 -10.381 -6.862 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.429 -9.769 -7.531 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.256 -11.353 -8.864 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.144 -11.036 -9.174 1.00 0.00 H new ATOM 252 N HIS A 18 -4.068 -6.849 -3.111 1.00 0.00 N ATOM 253 CA HIS A 18 -5.253 -6.639 -2.297 1.00 0.00 C ATOM 254 C HIS A 18 -4.860 -5.964 -0.981 1.00 0.00 C ATOM 255 O HIS A 18 -4.726 -6.627 0.045 1.00 0.00 O ATOM 256 CB HIS A 18 -6.008 -7.953 -2.086 1.00 0.00 C ATOM 257 CG HIS A 18 -7.448 -7.775 -1.668 1.00 0.00 C ATOM 258 ND1 HIS A 18 -8.474 -8.564 -2.158 1.00 0.00 N ATOM 259 CD2 HIS A 18 -8.021 -6.891 -0.802 1.00 0.00 C ATOM 260 CE1 HIS A 18 -9.609 -8.164 -1.605 1.00 0.00 C ATOM 261 NE2 HIS A 18 -9.327 -7.127 -0.766 1.00 0.00 N ATOM 0 H HIS A 18 -3.191 -6.582 -2.664 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.940 -5.971 -2.817 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -5.978 -8.530 -3.010 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -5.490 -8.540 -1.327 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.501 -6.129 -0.241 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -10.587 -8.585 -1.787 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -10.007 -6.616 -0.203 1.00 0.00 H new ATOM 269 N GLY A 19 -4.687 -4.651 -1.055 1.00 0.00 N ATOM 270 CA GLY A 19 -4.312 -3.879 0.117 1.00 0.00 C ATOM 271 C GLY A 19 -4.678 -2.404 -0.059 1.00 0.00 C ATOM 272 O GLY A 19 -4.997 -1.967 -1.164 1.00 0.00 O ATOM 0 H GLY A 19 -4.800 -4.104 -1.908 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.815 -4.280 0.997 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.240 -3.973 0.292 1.00 0.00 H new ATOM 276 N THR A 20 -4.619 -1.677 1.048 1.00 0.00 N ATOM 277 CA THR A 20 -4.941 -0.260 1.030 1.00 0.00 C ATOM 278 C THR A 20 -3.802 0.537 0.390 1.00 0.00 C ATOM 279 O THR A 20 -2.655 0.445 0.824 1.00 0.00 O ATOM 280 CB THR A 20 -5.254 0.171 2.463 1.00 0.00 C ATOM 281 OG1 THR A 20 -5.696 -1.026 3.097 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.463 1.105 2.544 1.00 0.00 C ATOM 0 H THR A 20 -4.353 -2.043 1.962 1.00 0.00 H new ATOM 0 HA THR A 20 -5.820 -0.061 0.416 1.00 0.00 H new ATOM 0 HB THR A 20 -4.383 0.668 2.890 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.920 -0.837 4.032 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.641 1.380 3.584 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.268 2.004 1.959 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.342 0.597 2.147 1.00 0.00 H new ATOM 290 N CYS A 21 -4.159 1.302 -0.630 1.00 0.00 N ATOM 291 CA CYS A 21 -3.182 2.115 -1.334 1.00 0.00 C ATOM 292 C CYS A 21 -2.966 3.403 -0.538 1.00 0.00 C ATOM 293 O CYS A 21 -3.903 3.937 0.054 1.00 0.00 O ATOM 294 CB CYS A 21 -3.614 2.400 -2.775 1.00 0.00 C ATOM 295 SG CYS A 21 -4.501 3.984 -3.011 1.00 0.00 S ATOM 0 H CYS A 21 -5.112 1.376 -0.986 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.240 1.572 -1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.730 2.397 -3.412 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.255 1.587 -3.115 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.775 4.784 -3.734 1.00 0.00 H new ATOM 300 N ARG A 22 -1.725 3.867 -0.549 1.00 0.00 N ATOM 301 CA ARG A 22 -1.374 5.083 0.165 1.00 0.00 C ATOM 302 C ARG A 22 -0.037 5.629 -0.342 1.00 0.00 C ATOM 303 O ARG A 22 1.011 5.034 -0.102 1.00 0.00 O ATOM 304 CB ARG A 22 -1.276 4.829 1.671 1.00 0.00 C ATOM 305 CG ARG A 22 -1.631 3.380 2.006 1.00 0.00 C ATOM 306 CD ARG A 22 -1.228 3.034 3.442 1.00 0.00 C ATOM 307 NE ARG A 22 -1.829 4.005 4.383 1.00 0.00 N ATOM 308 CZ ARG A 22 -1.368 4.234 5.631 1.00 0.00 C ATOM 309 NH1 ARG A 22 -0.174 4.835 5.821 1.00 0.00 N ATOM 310 NH2 ARG A 22 -2.101 3.860 6.663 1.00 0.00 N ATOM 0 H ARG A 22 -0.950 3.423 -1.041 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.162 5.814 -0.018 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.265 5.049 2.016 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.948 5.504 2.202 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.702 3.225 1.878 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.127 2.708 1.311 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.558 2.025 3.688 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.142 3.047 3.537 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.642 4.534 4.069 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.387 5.120 5.018 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.167 5.004 6.767 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.001 3.405 6.511 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.767 4.026 7.612 1.00 0.00 H new ATOM 320 N PHE A 23 -0.119 6.757 -1.034 1.00 0.00 N ATOM 321 CA PHE A 23 1.071 7.390 -1.575 1.00 0.00 C ATOM 322 C PHE A 23 1.463 8.617 -0.752 1.00 0.00 C ATOM 323 O PHE A 23 0.829 9.667 -0.855 1.00 0.00 O ATOM 324 CB PHE A 23 0.731 7.834 -3.000 1.00 0.00 C ATOM 325 CG PHE A 23 1.948 7.964 -3.918 1.00 0.00 C ATOM 326 CD1 PHE A 23 3.128 8.425 -3.422 1.00 0.00 C ATOM 327 CD2 PHE A 23 1.851 7.619 -5.230 1.00 0.00 C ATOM 328 CE1 PHE A 23 4.257 8.545 -4.274 1.00 0.00 C ATOM 329 CE2 PHE A 23 2.981 7.739 -6.081 1.00 0.00 C ATOM 330 CZ PHE A 23 4.160 8.200 -5.586 1.00 0.00 C ATOM 0 H PHE A 23 -0.991 7.248 -1.232 1.00 0.00 H new ATOM 0 HA PHE A 23 1.907 6.691 -1.554 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.034 7.118 -3.436 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.216 8.794 -2.958 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.206 8.700 -2.380 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.914 7.254 -5.624 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.194 8.911 -3.880 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.904 7.464 -7.122 1.00 0.00 H new ATOM 0 HZ PHE A 23 5.019 8.292 -6.234 1.00 0.00 H new ATOM 340 N LEU A 24 2.506 8.445 0.049 1.00 0.00 N ATOM 341 CA LEU A 24 2.990 9.526 0.890 1.00 0.00 C ATOM 342 C LEU A 24 3.589 10.624 0.009 1.00 0.00 C ATOM 343 O LEU A 24 4.800 10.837 0.015 1.00 0.00 O ATOM 344 CB LEU A 24 3.958 8.989 1.947 1.00 0.00 C ATOM 345 CG LEU A 24 3.973 9.736 3.283 1.00 0.00 C ATOM 346 CD1 LEU A 24 3.548 11.194 3.100 1.00 0.00 C ATOM 347 CD2 LEU A 24 3.116 9.016 4.325 1.00 0.00 C ATOM 0 H LEU A 24 3.029 7.573 0.133 1.00 0.00 H new ATOM 0 HA LEU A 24 2.166 9.976 1.444 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.712 7.945 2.140 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.966 9.007 1.531 1.00 0.00 H new ATOM 0 HG LEU A 24 4.996 9.743 3.658 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.567 11.702 4.064 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.235 11.690 2.415 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.538 11.230 2.691 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.145 9.568 5.264 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.087 8.956 3.971 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.505 8.010 4.484 1.00 0.00 H new ATOM 359 N VAL A 25 2.712 11.291 -0.728 1.00 0.00 N ATOM 360 CA VAL A 25 3.139 12.362 -1.612 1.00 0.00 C ATOM 361 C VAL A 25 4.197 13.212 -0.904 1.00 0.00 C ATOM 362 O VAL A 25 5.198 13.593 -1.508 1.00 0.00 O ATOM 363 CB VAL A 25 1.928 13.175 -2.072 1.00 0.00 C ATOM 364 CG1 VAL A 25 1.797 14.468 -1.265 1.00 0.00 C ATOM 365 CG2 VAL A 25 2.002 13.469 -3.572 1.00 0.00 C ATOM 0 H VAL A 25 1.708 11.110 -0.731 1.00 0.00 H new ATOM 0 HA VAL A 25 3.600 11.954 -2.511 1.00 0.00 H new ATOM 0 HB VAL A 25 1.035 12.576 -1.892 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.928 15.027 -1.612 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.675 14.227 -0.209 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.694 15.072 -1.398 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.129 14.048 -3.873 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.907 14.038 -3.787 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.023 12.531 -4.126 1.00 0.00 H new ATOM 375 N GLN A 26 3.937 13.483 0.366 1.00 0.00 N ATOM 376 CA GLN A 26 4.853 14.281 1.163 1.00 0.00 C ATOM 377 C GLN A 26 6.298 13.849 0.902 1.00 0.00 C ATOM 378 O GLN A 26 7.183 14.689 0.751 1.00 0.00 O ATOM 379 CB GLN A 26 4.512 14.185 2.652 1.00 0.00 C ATOM 380 CG GLN A 26 3.008 14.348 2.881 1.00 0.00 C ATOM 381 CD GLN A 26 2.732 15.155 4.151 1.00 0.00 C ATOM 382 OE1 GLN A 26 3.503 15.157 5.097 1.00 0.00 O ATOM 383 NE2 GLN A 26 1.592 15.839 4.120 1.00 0.00 N ATOM 0 H GLN A 26 3.105 13.164 0.863 1.00 0.00 H new ATOM 0 HA GLN A 26 4.747 15.325 0.867 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.841 13.222 3.043 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.053 14.954 3.203 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.558 14.848 2.023 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.540 13.367 2.960 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.992 15.793 3.296 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.317 16.409 4.920 1.00 0.00 H new ATOM 392 N GLU A 27 6.491 12.539 0.858 1.00 0.00 N ATOM 393 CA GLU A 27 7.812 11.985 0.619 1.00 0.00 C ATOM 394 C GLU A 27 7.815 11.155 -0.667 1.00 0.00 C ATOM 395 O GLU A 27 8.749 10.394 -0.916 1.00 0.00 O ATOM 396 CB GLU A 27 8.281 11.148 1.812 1.00 0.00 C ATOM 397 CG GLU A 27 9.140 11.984 2.764 1.00 0.00 C ATOM 398 CD GLU A 27 9.971 11.086 3.681 1.00 0.00 C ATOM 399 OE1 GLU A 27 10.779 10.281 3.195 1.00 0.00 O ATOM 400 OE2 GLU A 27 9.758 11.247 4.943 1.00 0.00 O ATOM 0 H GLU A 27 5.754 11.845 0.984 1.00 0.00 H new ATOM 0 HA GLU A 27 8.514 12.810 0.498 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.417 10.754 2.347 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.854 10.291 1.457 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.800 12.633 2.189 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.500 12.631 3.364 1.00 0.00 H new ATOM 407 N ASP A 28 6.761 11.333 -1.449 1.00 0.00 N ATOM 408 CA ASP A 28 6.630 10.610 -2.703 1.00 0.00 C ATOM 409 C ASP A 28 7.159 9.186 -2.525 1.00 0.00 C ATOM 410 O ASP A 28 8.184 8.824 -3.101 1.00 0.00 O ATOM 411 CB ASP A 28 7.443 11.281 -3.813 1.00 0.00 C ATOM 412 CG ASP A 28 7.084 10.842 -5.234 1.00 0.00 C ATOM 413 OD1 ASP A 28 7.370 9.708 -5.643 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.475 11.732 -5.941 1.00 0.00 O ATOM 0 H ASP A 28 5.990 11.967 -1.239 1.00 0.00 H new ATOM 0 HA ASP A 28 5.576 10.605 -2.980 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.310 12.360 -3.738 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.500 11.077 -3.642 1.00 0.00 H new ATOM 419 N LYS A 29 6.438 8.416 -1.722 1.00 0.00 N ATOM 420 CA LYS A 29 6.822 7.041 -1.461 1.00 0.00 C ATOM 421 C LYS A 29 5.583 6.146 -1.541 1.00 0.00 C ATOM 422 O LYS A 29 4.636 6.322 -0.778 1.00 0.00 O ATOM 423 CB LYS A 29 7.570 6.937 -0.130 1.00 0.00 C ATOM 424 CG LYS A 29 8.882 7.723 -0.175 1.00 0.00 C ATOM 425 CD LYS A 29 10.083 6.800 0.038 1.00 0.00 C ATOM 426 CE LYS A 29 11.148 7.477 0.902 1.00 0.00 C ATOM 427 NZ LYS A 29 12.392 6.675 0.915 1.00 0.00 N ATOM 0 H LYS A 29 5.590 8.720 -1.244 1.00 0.00 H new ATOM 0 HA LYS A 29 7.520 6.690 -2.221 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.941 7.318 0.675 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.776 5.891 0.094 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.974 8.229 -1.136 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.873 8.497 0.593 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.756 5.876 0.515 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.512 6.527 -0.926 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.356 8.475 0.517 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.776 7.599 1.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.104 7.149 1.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.192 5.731 1.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.754 6.581 -0.055 1.00 0.00 H new ATOM 440 N PRO A 30 5.633 5.180 -2.497 1.00 0.00 N ATOM 441 CA PRO A 30 4.527 4.258 -2.686 1.00 0.00 C ATOM 442 C PRO A 30 4.493 3.205 -1.576 1.00 0.00 C ATOM 443 O PRO A 30 5.514 2.592 -1.267 1.00 0.00 O ATOM 444 CB PRO A 30 4.747 3.658 -4.066 1.00 0.00 C ATOM 445 CG PRO A 30 6.206 3.913 -4.404 1.00 0.00 C ATOM 446 CD PRO A 30 6.740 4.941 -3.418 1.00 0.00 C ATOM 0 HA PRO A 30 3.556 4.750 -2.629 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.527 2.590 -4.067 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.089 4.120 -4.802 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.780 2.989 -4.340 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.303 4.278 -5.426 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.619 4.567 -2.893 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.039 5.859 -3.925 1.00 0.00 H new ATOM 454 N ALA A 31 3.310 3.029 -1.007 1.00 0.00 N ATOM 455 CA ALA A 31 3.131 2.061 0.063 1.00 0.00 C ATOM 456 C ALA A 31 1.639 1.768 0.233 1.00 0.00 C ATOM 457 O ALA A 31 0.824 2.687 0.297 1.00 0.00 O ATOM 458 CB ALA A 31 3.769 2.595 1.346 1.00 0.00 C ATOM 0 H ALA A 31 2.466 3.540 -1.266 1.00 0.00 H new ATOM 0 HA ALA A 31 3.627 1.122 -0.181 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.635 1.869 2.148 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.834 2.761 1.181 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.294 3.536 1.624 1.00 0.00 H new ATOM 464 N CYS A 32 1.326 0.482 0.300 1.00 0.00 N ATOM 465 CA CYS A 32 -0.054 0.055 0.462 1.00 0.00 C ATOM 466 C CYS A 32 -0.102 -1.009 1.560 1.00 0.00 C ATOM 467 O CYS A 32 0.687 -1.953 1.550 1.00 0.00 O ATOM 468 CB CYS A 32 -0.646 -0.455 -0.853 1.00 0.00 C ATOM 469 SG CYS A 32 0.280 -1.830 -1.630 1.00 0.00 S ATOM 0 H CYS A 32 2.004 -0.278 0.245 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.669 0.906 0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.670 -0.782 -0.672 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.697 0.375 -1.558 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.267 -2.131 -2.770 1.00 0.00 H new ATOM 474 N VAL A 33 -1.035 -0.821 2.483 1.00 0.00 N ATOM 475 CA VAL A 33 -1.196 -1.753 3.585 1.00 0.00 C ATOM 476 C VAL A 33 -1.994 -2.967 3.108 1.00 0.00 C ATOM 477 O VAL A 33 -2.728 -2.885 2.125 1.00 0.00 O ATOM 478 CB VAL A 33 -1.841 -1.045 4.779 1.00 0.00 C ATOM 479 CG1 VAL A 33 -2.498 -2.052 5.724 1.00 0.00 C ATOM 480 CG2 VAL A 33 -0.819 -0.181 5.521 1.00 0.00 C ATOM 0 H VAL A 33 -1.687 -0.036 2.489 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.225 -2.115 3.924 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.621 -0.387 4.397 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.949 -1.523 6.564 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -3.269 -2.605 5.188 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.745 -2.747 6.095 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.303 0.311 6.365 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.007 -0.810 5.885 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.419 0.572 4.843 1.00 0.00 H new ATOM 490 N CYS A 34 -1.823 -4.067 3.827 1.00 0.00 N ATOM 491 CA CYS A 34 -2.519 -5.297 3.490 1.00 0.00 C ATOM 492 C CYS A 34 -4.024 -5.035 3.565 1.00 0.00 C ATOM 493 O CYS A 34 -4.452 -3.887 3.680 1.00 0.00 O ATOM 494 CB CYS A 34 -2.095 -6.453 4.398 1.00 0.00 C ATOM 495 SG CYS A 34 -0.873 -7.600 3.663 1.00 0.00 S ATOM 0 H CYS A 34 -1.212 -4.132 4.642 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.255 -5.601 2.477 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.678 -6.040 5.317 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.982 -7.021 4.678 1.00 0.00 H new ATOM 500 N HIS A 35 -4.785 -6.117 3.496 1.00 0.00 N ATOM 501 CA HIS A 35 -6.234 -6.017 3.554 1.00 0.00 C ATOM 502 C HIS A 35 -6.808 -7.271 4.216 1.00 0.00 C ATOM 503 O HIS A 35 -7.032 -7.291 5.426 1.00 0.00 O ATOM 504 CB HIS A 35 -6.817 -5.762 2.162 1.00 0.00 C ATOM 505 CG HIS A 35 -7.634 -4.496 2.062 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.183 -3.274 2.528 1.00 0.00 N ATOM 507 CD2 HIS A 35 -8.877 -4.276 1.544 1.00 0.00 C ATOM 508 CE1 HIS A 35 -8.120 -2.366 2.296 1.00 0.00 C ATOM 509 NE2 HIS A 35 -9.169 -2.989 1.687 1.00 0.00 N ATOM 0 H HIS A 35 -4.426 -7.067 3.401 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.519 -5.161 4.166 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.001 -5.714 1.441 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.442 -6.609 1.880 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.282 -3.101 2.974 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.515 -5.022 1.094 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.063 -1.317 2.545 1.00 0.00 H new ATOM 517 N SER A 36 -7.030 -8.287 3.395 1.00 0.00 N ATOM 518 CA SER A 36 -7.573 -9.541 3.887 1.00 0.00 C ATOM 519 C SER A 36 -6.524 -10.275 4.725 1.00 0.00 C ATOM 520 O SER A 36 -6.120 -11.385 4.387 1.00 0.00 O ATOM 521 CB SER A 36 -8.043 -10.428 2.732 1.00 0.00 C ATOM 522 OG SER A 36 -8.413 -9.663 1.588 1.00 0.00 O ATOM 0 H SER A 36 -6.844 -8.267 2.392 1.00 0.00 H new ATOM 0 HA SER A 36 -8.436 -9.316 4.513 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.248 -11.123 2.462 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.893 -11.027 3.058 1.00 0.00 H new ATOM 0 HG SER A 36 -7.612 -9.442 1.069 1.00 0.00 H new ATOM 528 N GLY A 37 -6.112 -9.622 5.803 1.00 0.00 N ATOM 529 CA GLY A 37 -5.118 -10.198 6.691 1.00 0.00 C ATOM 530 C GLY A 37 -4.096 -11.025 5.909 1.00 0.00 C ATOM 531 O GLY A 37 -3.696 -12.101 6.349 1.00 0.00 O ATOM 0 H GLY A 37 -6.449 -8.700 6.080 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.608 -9.403 7.235 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.609 -10.828 7.433 1.00 0.00 H new ATOM 535 N TYR A 38 -3.703 -10.490 4.761 1.00 0.00 N ATOM 536 CA TYR A 38 -2.736 -11.166 3.913 1.00 0.00 C ATOM 537 C TYR A 38 -1.337 -11.113 4.528 1.00 0.00 C ATOM 538 O TYR A 38 -1.191 -10.897 5.731 1.00 0.00 O ATOM 539 CB TYR A 38 -2.728 -10.398 2.589 1.00 0.00 C ATOM 540 CG TYR A 38 -4.018 -10.537 1.781 1.00 0.00 C ATOM 541 CD1 TYR A 38 -4.429 -11.780 1.345 1.00 0.00 C ATOM 542 CD2 TYR A 38 -4.773 -9.420 1.488 1.00 0.00 C ATOM 543 CE1 TYR A 38 -5.645 -11.912 0.584 1.00 0.00 C ATOM 544 CE2 TYR A 38 -5.988 -9.550 0.726 1.00 0.00 C ATOM 545 CZ TYR A 38 -6.365 -10.790 0.312 1.00 0.00 C ATOM 546 OH TYR A 38 -7.512 -10.914 -0.407 1.00 0.00 O ATOM 0 H TYR A 38 -4.037 -9.597 4.399 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.003 -12.215 3.786 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -2.552 -9.342 2.795 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.892 -10.748 1.983 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -3.839 -12.655 1.574 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.452 -8.447 1.830 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -5.977 -12.879 0.237 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -6.586 -8.683 0.489 1.00 0.00 H new ATOM 0 HH TYR A 38 -8.283 -10.748 0.175 1.00 0.00 H new ATOM 556 N VAL A 39 -0.342 -11.314 3.676 1.00 0.00 N ATOM 557 CA VAL A 39 1.041 -11.291 4.121 1.00 0.00 C ATOM 558 C VAL A 39 1.455 -9.849 4.416 1.00 0.00 C ATOM 559 O VAL A 39 0.812 -9.165 5.211 1.00 0.00 O ATOM 560 CB VAL A 39 1.936 -11.969 3.081 1.00 0.00 C ATOM 561 CG1 VAL A 39 3.334 -12.226 3.646 1.00 0.00 C ATOM 562 CG2 VAL A 39 1.302 -13.266 2.574 1.00 0.00 C ATOM 0 H VAL A 39 -0.466 -11.494 2.680 1.00 0.00 H new ATOM 0 HA VAL A 39 1.153 -11.856 5.046 1.00 0.00 H new ATOM 0 HB VAL A 39 2.037 -11.292 2.233 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.950 -12.708 2.887 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.789 -11.279 3.935 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.260 -12.874 4.519 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.958 -13.728 1.836 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.157 -13.951 3.409 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.339 -13.045 2.115 1.00 0.00 H new ATOM 572 N GLY A 40 2.526 -9.428 3.760 1.00 0.00 N ATOM 573 CA GLY A 40 3.033 -8.079 3.943 1.00 0.00 C ATOM 574 C GLY A 40 3.685 -7.559 2.659 1.00 0.00 C ATOM 575 O GLY A 40 3.351 -6.476 2.184 1.00 0.00 O ATOM 0 H GLY A 40 3.057 -9.997 3.101 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.218 -7.417 4.235 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.760 -8.067 4.755 1.00 0.00 H new ATOM 579 N ALA A 41 4.603 -8.357 2.136 1.00 0.00 N ATOM 580 CA ALA A 41 5.306 -7.992 0.918 1.00 0.00 C ATOM 581 C ALA A 41 4.332 -7.302 -0.039 1.00 0.00 C ATOM 582 O ALA A 41 4.187 -6.080 -0.008 1.00 0.00 O ATOM 583 CB ALA A 41 5.941 -9.240 0.301 1.00 0.00 C ATOM 0 H ALA A 41 4.877 -9.256 2.533 1.00 0.00 H new ATOM 0 HA ALA A 41 6.111 -7.290 1.135 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.468 -8.966 -0.613 1.00 0.00 H new ATOM 0 HB2 ALA A 41 6.645 -9.678 1.009 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.163 -9.966 0.067 1.00 0.00 H new ATOM 589 N ARG A 42 3.691 -8.112 -0.868 1.00 0.00 N ATOM 590 CA ARG A 42 2.735 -7.594 -1.832 1.00 0.00 C ATOM 591 C ARG A 42 1.313 -7.700 -1.279 1.00 0.00 C ATOM 592 O ARG A 42 0.380 -7.126 -1.840 1.00 0.00 O ATOM 593 CB ARG A 42 2.819 -8.357 -3.155 1.00 0.00 C ATOM 594 CG ARG A 42 3.845 -7.717 -4.093 1.00 0.00 C ATOM 595 CD ARG A 42 4.558 -8.780 -4.932 1.00 0.00 C ATOM 596 NE ARG A 42 5.316 -8.135 -6.027 1.00 0.00 N ATOM 597 CZ ARG A 42 6.500 -7.509 -5.860 1.00 0.00 C ATOM 598 NH1 ARG A 42 7.620 -8.217 -5.598 1.00 0.00 N ATOM 599 NH2 ARG A 42 6.546 -6.193 -5.958 1.00 0.00 N ATOM 0 H ARG A 42 3.815 -9.124 -0.892 1.00 0.00 H new ATOM 0 HA ARG A 42 2.981 -6.548 -2.013 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.093 -9.394 -2.964 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.840 -8.369 -3.635 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.347 -7.003 -4.750 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.577 -7.157 -3.510 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.234 -9.359 -4.303 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.830 -9.478 -5.345 1.00 0.00 H new ATOM 0 HE ARG A 42 4.919 -8.165 -6.966 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.575 -9.233 -5.525 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.510 -7.735 -5.473 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.695 -5.666 -6.157 1.00 0.00 H new ATOM 0 HH22 ARG A 42 7.432 -5.703 -5.835 1.00 0.00 H new ATOM 609 N CYS A 43 1.190 -8.438 -0.185 1.00 0.00 N ATOM 610 CA CYS A 43 -0.103 -8.626 0.450 1.00 0.00 C ATOM 611 C CYS A 43 -1.033 -9.315 -0.550 1.00 0.00 C ATOM 612 O CYS A 43 -2.243 -9.095 -0.531 1.00 0.00 O ATOM 613 CB CYS A 43 -0.684 -7.303 0.953 1.00 0.00 C ATOM 614 SG CYS A 43 0.035 -6.695 2.522 1.00 0.00 S ATOM 0 H CYS A 43 1.965 -8.913 0.278 1.00 0.00 H new ATOM 0 HA CYS A 43 0.010 -9.256 1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.539 -6.543 0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.760 -7.422 1.085 1.00 0.00 H new ATOM 619 N GLU A 44 -0.432 -10.136 -1.399 1.00 0.00 N ATOM 620 CA GLU A 44 -1.192 -10.859 -2.405 1.00 0.00 C ATOM 621 C GLU A 44 -1.599 -12.235 -1.875 1.00 0.00 C ATOM 622 O GLU A 44 -2.663 -12.748 -2.219 1.00 0.00 O ATOM 623 CB GLU A 44 -0.399 -10.985 -3.706 1.00 0.00 C ATOM 624 CG GLU A 44 0.661 -12.083 -3.598 1.00 0.00 C ATOM 625 CD GLU A 44 1.470 -12.194 -4.892 1.00 0.00 C ATOM 626 OE1 GLU A 44 1.715 -11.178 -5.559 1.00 0.00 O ATOM 627 OE2 GLU A 44 1.849 -13.389 -5.197 1.00 0.00 O ATOM 0 H GLU A 44 0.572 -10.317 -1.411 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.098 -10.293 -2.624 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -1.077 -11.209 -4.529 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.080 -10.034 -3.938 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.329 -11.867 -2.764 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.180 -13.037 -3.382 1.00 0.00 H new ATOM 634 N HIS A 45 -0.730 -12.795 -1.046 1.00 0.00 N ATOM 635 CA HIS A 45 -0.985 -14.103 -0.466 1.00 0.00 C ATOM 636 C HIS A 45 -1.678 -13.937 0.888 1.00 0.00 C ATOM 637 O HIS A 45 -1.648 -12.857 1.477 1.00 0.00 O ATOM 638 CB HIS A 45 0.307 -14.918 -0.375 1.00 0.00 C ATOM 639 CG HIS A 45 0.563 -15.798 -1.575 1.00 0.00 C ATOM 640 ND1 HIS A 45 -0.166 -15.699 -2.747 1.00 0.00 N ATOM 641 CD2 HIS A 45 1.475 -16.794 -1.771 1.00 0.00 C ATOM 642 CE1 HIS A 45 0.294 -16.599 -3.603 1.00 0.00 C ATOM 643 NE2 HIS A 45 1.311 -17.277 -2.997 1.00 0.00 N ATOM 0 H HIS A 45 0.151 -12.367 -0.762 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.657 -14.667 -1.113 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.148 -14.235 -0.252 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.269 -15.541 0.518 1.00 0.00 H new ATOM 0 HD2 HIS A 45 2.206 -17.132 -1.051 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.072 -16.767 -4.605 1.00 0.00 H new ATOM 0 HE2 HIS A 45 1.856 -18.031 -3.416 1.00 0.00 H new ATOM 651 N ALA A 46 -2.285 -15.023 1.343 1.00 0.00 N ATOM 652 CA ALA A 46 -2.985 -15.011 2.618 1.00 0.00 C ATOM 653 C ALA A 46 -2.113 -15.685 3.679 1.00 0.00 C ATOM 654 O ALA A 46 -1.983 -16.909 3.695 1.00 0.00 O ATOM 655 CB ALA A 46 -4.345 -15.694 2.459 1.00 0.00 C ATOM 0 H ALA A 46 -2.307 -15.917 0.853 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.171 -13.988 2.946 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -4.870 -15.685 3.414 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.936 -15.160 1.715 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -4.199 -16.724 2.134 1.00 0.00 H new ATOM 661 N ASP A 47 -1.538 -14.858 4.540 1.00 0.00 N ATOM 662 CA ASP A 47 -0.683 -15.360 5.602 1.00 0.00 C ATOM 663 C ASP A 47 -1.309 -16.620 6.203 1.00 0.00 C ATOM 664 O ASP A 47 -2.504 -16.863 6.038 1.00 0.00 O ATOM 665 CB ASP A 47 -0.531 -14.326 6.720 1.00 0.00 C ATOM 666 CG ASP A 47 -1.682 -14.290 7.727 1.00 0.00 C ATOM 667 OD1 ASP A 47 -2.817 -14.700 7.273 1.00 0.00 O ATOM 668 OD2 ASP A 47 -1.503 -13.891 8.888 1.00 0.00 O ATOM 0 H ASP A 47 -1.647 -13.844 4.524 1.00 0.00 H new ATOM 0 HA ASP A 47 0.296 -15.575 5.174 1.00 0.00 H new ATOM 0 HB2 ASP A 47 0.396 -14.527 7.257 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -0.431 -13.338 6.270 1.00 0.00 H new