USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 244 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 43 ASN : amide:sc= -0.248 X(o=-0.56,f=-0.18) USER MOD Set 1.2: A 44 GLN : amide:sc= -0.313 X(o=-0.56,f=-0.26) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0426 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 14 GLN : amide:sc= -0.516 K(o=-0.52,f=-1.7) USER MOD Single : A 15 MET CE :methyl 178:sc= 0 (180deg=-0.0039) USER MOD Single : A 16 GLN : amide:sc= -0.295 X(o=-0.3,f=-0.31) USER MOD Single : A 17 HIS : no HE2:sc= -0.403 X(o=-0.4,f=-0.24) USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= 1.28 (180deg=-0.0895) USER MOD Single : A 19 ASN : amide:sc=-0.00421 K(o=-0.0042,f=-1.1) USER MOD Single : A 24 ASN : amide:sc= -0.648 X(o=-0.65,f=-0.5) USER MOD Single : A 28 THR OG1 : rot 1:sc= 0.814 USER MOD Single : A 34 LYS NZ :NH3+ -120:sc= -0.602 (180deg=-2.41!) USER MOD Single : A 35 THR OG1 : rot -68:sc= 1.26 USER MOD Single : A 36 SER OG : rot 85:sc= 0.258 USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.186 X(o=-0.19,f=0.031) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -7.226 -7.398 -8.047 1.00 0.00 N ATOM 41 CA CYS A 4 -7.716 -6.889 -6.777 1.00 0.00 C ATOM 42 C CYS A 4 -7.565 -5.367 -6.779 1.00 0.00 C ATOM 43 O CYS A 4 -6.678 -4.828 -7.439 1.00 0.00 O ATOM 44 CB CYS A 4 -6.992 -7.533 -5.593 1.00 0.00 C ATOM 45 SG CYS A 4 -6.592 -6.387 -4.223 1.00 0.00 S ATOM 0 HA CYS A 4 -8.768 -7.148 -6.660 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.610 -8.341 -5.203 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.067 -7.984 -5.952 1.00 0.00 H new ATOM 49 N ASP A 5 -8.445 -4.716 -6.033 1.00 0.00 N ATOM 50 CA ASP A 5 -8.380 -3.272 -5.884 1.00 0.00 C ATOM 51 C ASP A 5 -7.289 -2.917 -4.872 1.00 0.00 C ATOM 52 O ASP A 5 -7.461 -3.123 -3.671 1.00 0.00 O ATOM 53 CB ASP A 5 -9.706 -2.710 -5.368 1.00 0.00 C ATOM 54 CG ASP A 5 -10.920 -3.003 -6.252 1.00 0.00 C ATOM 55 OD1 ASP A 5 -11.447 -4.126 -6.263 1.00 0.00 O ATOM 56 OD2 ASP A 5 -11.330 -2.006 -6.962 1.00 0.00 O ATOM 0 H ASP A 5 -9.208 -5.163 -5.524 1.00 0.00 H new ATOM 0 HA ASP A 5 -8.164 -2.842 -6.862 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.893 -3.116 -4.374 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -9.607 -1.630 -5.258 1.00 0.00 H new ATOM 61 N ILE A 6 -6.191 -2.390 -5.393 1.00 0.00 N ATOM 62 CA ILE A 6 -5.115 -1.908 -4.543 1.00 0.00 C ATOM 63 C ILE A 6 -5.671 -0.878 -3.558 1.00 0.00 C ATOM 64 O ILE A 6 -5.228 -0.806 -2.414 1.00 0.00 O ATOM 65 CB ILE A 6 -3.955 -1.385 -5.391 1.00 0.00 C ATOM 66 CG1 ILE A 6 -2.705 -1.168 -4.537 1.00 0.00 C ATOM 67 CG2 ILE A 6 -4.357 -0.119 -6.150 1.00 0.00 C ATOM 68 CD1 ILE A 6 -1.521 -0.724 -5.398 1.00 0.00 C ATOM 0 H ILE A 6 -6.023 -2.286 -6.394 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.703 -2.725 -3.951 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.709 -2.142 -6.135 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.907 -0.415 -3.775 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.453 -2.091 -4.014 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.514 0.232 -6.745 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.198 -0.340 -6.807 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.646 0.655 -5.439 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.646 -0.577 -4.765 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.306 -1.490 -6.143 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.767 0.212 -5.900 1.00 0.00 H new ATOM 78 N GLY A 7 -6.633 -0.105 -4.041 1.00 0.00 N ATOM 79 CA GLY A 7 -7.110 1.048 -3.297 1.00 0.00 C ATOM 80 C GLY A 7 -8.186 0.644 -2.288 1.00 0.00 C ATOM 81 O GLY A 7 -9.280 1.208 -2.280 1.00 0.00 O ATOM 0 H GLY A 7 -7.095 -0.255 -4.938 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.276 1.519 -2.776 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.514 1.789 -3.987 1.00 0.00 H new ATOM 85 N ASN A 8 -7.839 -0.331 -1.460 1.00 0.00 N ATOM 86 CA ASN A 8 -8.699 -0.716 -0.355 1.00 0.00 C ATOM 87 C ASN A 8 -8.270 0.035 0.906 1.00 0.00 C ATOM 88 O ASN A 8 -9.111 0.524 1.660 1.00 0.00 O ATOM 89 CB ASN A 8 -8.593 -2.215 -0.070 1.00 0.00 C ATOM 90 CG ASN A 8 -9.646 -2.657 0.948 1.00 0.00 C ATOM 91 OD1 ASN A 8 -10.628 -1.977 1.200 1.00 0.00 O ATOM 92 ND2 ASN A 8 -9.390 -3.831 1.518 1.00 0.00 N ATOM 0 H ASN A 8 -6.973 -0.866 -1.533 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.726 -0.472 -0.628 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.721 -2.775 -0.997 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.597 -2.447 0.308 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -10.034 -4.213 2.211 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.550 -4.350 1.262 1.00 0.00 H new ATOM 97 N ILE A 9 -6.960 0.106 1.098 1.00 0.00 N ATOM 98 CA ILE A 9 -6.413 0.641 2.333 1.00 0.00 C ATOM 99 C ILE A 9 -5.792 2.013 2.058 1.00 0.00 C ATOM 100 O ILE A 9 -5.931 2.934 2.861 1.00 0.00 O ATOM 101 CB ILE A 9 -5.442 -0.357 2.965 1.00 0.00 C ATOM 102 CG1 ILE A 9 -4.517 0.336 3.968 1.00 0.00 C ATOM 103 CG2 ILE A 9 -4.657 -1.114 1.892 1.00 0.00 C ATOM 104 CD1 ILE A 9 -3.204 0.756 3.305 1.00 0.00 C ATOM 0 H ILE A 9 -6.262 -0.198 0.419 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.204 0.790 3.068 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.024 -1.094 3.519 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.016 1.212 4.382 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.309 -0.336 4.801 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.974 -1.817 2.369 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.350 -1.659 1.251 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.087 -0.406 1.291 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.566 1.246 4.040 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.696 -0.125 2.913 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.413 1.447 2.488 1.00 0.00 H new ATOM 114 N THR A 10 -5.121 2.105 0.918 1.00 0.00 N ATOM 115 CA THR A 10 -4.380 3.309 0.583 1.00 0.00 C ATOM 116 C THR A 10 -5.342 4.455 0.264 1.00 0.00 C ATOM 117 O THR A 10 -4.972 5.625 0.361 1.00 0.00 O ATOM 118 CB THR A 10 -3.430 2.973 -0.570 1.00 0.00 C ATOM 119 OG1 THR A 10 -4.248 2.269 -1.499 1.00 0.00 O ATOM 120 CG2 THR A 10 -2.360 1.957 -0.170 1.00 0.00 C ATOM 0 H THR A 10 -5.075 1.366 0.216 1.00 0.00 H new ATOM 0 HA THR A 10 -3.782 3.654 1.426 1.00 0.00 H new ATOM 0 HB THR A 10 -2.949 3.886 -0.922 1.00 0.00 H new ATOM 0 HG1 THR A 10 -3.712 2.014 -2.279 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.713 1.754 -1.024 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.764 2.360 0.649 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.839 1.032 0.150 1.00 0.00 H new ATOM 128 N SER A 11 -6.556 4.080 -0.110 1.00 0.00 N ATOM 129 CA SER A 11 -7.612 5.057 -0.311 1.00 0.00 C ATOM 130 C SER A 11 -7.656 6.032 0.867 1.00 0.00 C ATOM 131 O SER A 11 -7.842 7.232 0.677 1.00 0.00 O ATOM 132 CB SER A 11 -8.969 4.373 -0.485 1.00 0.00 C ATOM 133 OG SER A 11 -10.035 5.314 -0.573 1.00 0.00 O ATOM 0 H SER A 11 -6.832 3.113 -0.279 1.00 0.00 H new ATOM 0 HA SER A 11 -7.395 5.611 -1.224 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.952 3.759 -1.386 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.147 3.702 0.355 1.00 0.00 H new ATOM 0 HG SER A 11 -10.884 4.837 -0.685 1.00 0.00 H new ATOM 138 N GLN A 12 -7.480 5.478 2.058 1.00 0.00 N ATOM 139 CA GLN A 12 -7.537 6.276 3.270 1.00 0.00 C ATOM 140 C GLN A 12 -6.206 6.997 3.495 1.00 0.00 C ATOM 141 O GLN A 12 -6.179 8.212 3.683 1.00 0.00 O ATOM 142 CB GLN A 12 -7.903 5.413 4.479 1.00 0.00 C ATOM 143 CG GLN A 12 -8.188 6.281 5.707 1.00 0.00 C ATOM 144 CD GLN A 12 -8.833 5.457 6.823 1.00 0.00 C ATOM 145 OE1 GLN A 12 -8.786 4.237 6.836 1.00 0.00 O ATOM 146 NE2 GLN A 12 -9.435 6.188 7.756 1.00 0.00 N ATOM 0 H GLN A 12 -7.298 4.486 2.209 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.319 7.026 3.150 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.779 4.807 4.246 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.088 4.723 4.698 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.259 6.724 6.067 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -8.847 7.104 5.430 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.437 7.205 7.684 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.895 5.731 8.544 1.00 0.00 H new ATOM 153 N CYS A 13 -5.136 6.218 3.467 1.00 0.00 N ATOM 154 CA CYS A 13 -3.846 6.700 3.929 1.00 0.00 C ATOM 155 C CYS A 13 -3.394 7.830 3.001 1.00 0.00 C ATOM 156 O CYS A 13 -2.757 8.784 3.443 1.00 0.00 O ATOM 157 CB CYS A 13 -2.812 5.574 4.001 1.00 0.00 C ATOM 158 SG CYS A 13 -3.302 4.150 5.041 1.00 0.00 S ATOM 0 H CYS A 13 -5.136 5.255 3.131 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.942 7.081 4.946 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.613 5.217 2.991 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.877 5.982 4.385 1.00 0.00 H new ATOM 162 N GLN A 14 -3.742 7.684 1.731 1.00 0.00 N ATOM 163 CA GLN A 14 -3.327 8.646 0.725 1.00 0.00 C ATOM 164 C GLN A 14 -3.833 10.044 1.088 1.00 0.00 C ATOM 165 O GLN A 14 -3.141 11.037 0.862 1.00 0.00 O ATOM 166 CB GLN A 14 -3.812 8.231 -0.665 1.00 0.00 C ATOM 167 CG GLN A 14 -3.045 7.008 -1.170 1.00 0.00 C ATOM 168 CD GLN A 14 -1.794 7.426 -1.947 1.00 0.00 C ATOM 169 OE1 GLN A 14 -1.177 8.444 -1.678 1.00 0.00 O ATOM 170 NE2 GLN A 14 -1.456 6.586 -2.920 1.00 0.00 N ATOM 0 H GLN A 14 -4.307 6.913 1.376 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.238 8.670 0.700 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.878 8.007 -0.630 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.683 9.059 -1.362 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.760 6.379 -0.326 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.691 6.408 -1.810 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.017 5.752 -3.091 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.635 6.776 -3.495 1.00 0.00 H new ATOM 177 N MET A 15 -5.035 10.078 1.644 1.00 0.00 N ATOM 178 CA MET A 15 -5.668 11.342 1.981 1.00 0.00 C ATOM 179 C MET A 15 -5.231 11.821 3.366 1.00 0.00 C ATOM 180 O MET A 15 -5.017 13.015 3.575 1.00 0.00 O ATOM 181 CB MET A 15 -7.189 11.174 1.954 1.00 0.00 C ATOM 182 CG MET A 15 -7.670 10.756 0.563 1.00 0.00 C ATOM 183 SD MET A 15 -9.440 10.526 0.573 1.00 0.00 S ATOM 184 CE MET A 15 -9.973 12.215 0.356 1.00 0.00 C ATOM 0 H MET A 15 -5.587 9.251 1.870 1.00 0.00 H new ATOM 0 HA MET A 15 -5.363 12.088 1.247 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.489 10.425 2.687 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.667 12.110 2.242 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.398 11.517 -0.169 1.00 0.00 H new ATOM 0 HG3 MET A 15 -7.177 9.832 0.261 1.00 0.00 H new ATOM 0 HE1 MET A 15 -11.061 12.249 0.304 1.00 0.00 H new ATOM 0 HE2 MET A 15 -9.631 12.816 1.199 1.00 0.00 H new ATOM 0 HE3 MET A 15 -9.553 12.613 -0.568 1.00 0.00 H new ATOM 192 N GLN A 16 -5.113 10.867 4.277 1.00 0.00 N ATOM 193 CA GLN A 16 -4.878 11.191 5.675 1.00 0.00 C ATOM 194 C GLN A 16 -3.503 11.837 5.846 1.00 0.00 C ATOM 195 O GLN A 16 -3.377 12.876 6.494 1.00 0.00 O ATOM 196 CB GLN A 16 -5.014 9.948 6.556 1.00 0.00 C ATOM 197 CG GLN A 16 -6.484 9.578 6.759 1.00 0.00 C ATOM 198 CD GLN A 16 -7.195 10.612 7.633 1.00 0.00 C ATOM 199 OE1 GLN A 16 -7.962 11.437 7.165 1.00 0.00 O ATOM 200 NE2 GLN A 16 -6.899 10.522 8.927 1.00 0.00 N ATOM 0 H GLN A 16 -5.176 9.869 4.075 1.00 0.00 H new ATOM 0 HA GLN A 16 -5.636 11.907 5.994 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.485 9.113 6.097 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.544 10.130 7.523 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.982 9.510 5.792 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -6.554 8.594 7.223 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.248 9.807 9.253 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -7.323 11.168 9.593 1.00 0.00 H new ATOM 207 N HIS A 17 -2.506 11.197 5.254 1.00 0.00 N ATOM 208 CA HIS A 17 -1.124 11.576 5.496 1.00 0.00 C ATOM 209 C HIS A 17 -0.277 11.239 4.268 1.00 0.00 C ATOM 210 O HIS A 17 0.574 10.351 4.321 1.00 0.00 O ATOM 211 CB HIS A 17 -0.598 10.925 6.777 1.00 0.00 C ATOM 212 CG HIS A 17 -1.078 9.509 6.988 1.00 0.00 C ATOM 213 ND1 HIS A 17 -1.543 9.049 8.208 1.00 0.00 N ATOM 214 CD2 HIS A 17 -1.162 8.458 6.122 1.00 0.00 C ATOM 215 CE1 HIS A 17 -1.886 7.777 8.071 1.00 0.00 C ATOM 216 NE2 HIS A 17 -1.650 7.413 6.777 1.00 0.00 N ATOM 0 H HIS A 17 -2.627 10.418 4.607 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.061 12.653 5.653 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.492 10.929 6.753 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.900 11.531 7.631 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -1.610 9.596 9.066 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -0.879 8.474 5.080 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.283 7.140 8.847 1.00 0.00 H new ATOM 223 N LYS A 18 -0.537 11.964 3.191 1.00 0.00 N ATOM 224 CA LYS A 18 0.169 11.733 1.942 1.00 0.00 C ATOM 225 C LYS A 18 -0.041 12.929 1.013 1.00 0.00 C ATOM 226 O LYS A 18 0.923 13.516 0.523 1.00 0.00 O ATOM 227 CB LYS A 18 -0.250 10.396 1.329 1.00 0.00 C ATOM 228 CG LYS A 18 0.945 9.448 1.211 1.00 0.00 C ATOM 229 CD LYS A 18 1.785 9.776 -0.026 1.00 0.00 C ATOM 230 CE LYS A 18 3.216 9.258 0.131 1.00 0.00 C ATOM 231 NZ LYS A 18 4.008 10.175 0.981 1.00 0.00 N ATOM 0 H LYS A 18 -1.228 12.713 3.157 1.00 0.00 H new ATOM 0 HA LYS A 18 1.241 11.653 2.120 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.024 9.937 1.944 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.684 10.564 0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.563 9.523 2.105 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.593 8.418 1.153 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.328 9.330 -0.909 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.800 10.854 -0.185 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.202 8.262 0.574 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.685 9.164 -0.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.016 10.089 0.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.696 11.154 0.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.870 9.927 1.982 1.00 0.00 H new ATOM 240 N ASN A 19 -1.307 13.255 0.797 1.00 0.00 N ATOM 241 CA ASN A 19 -1.671 14.587 0.347 1.00 0.00 C ATOM 242 C ASN A 19 -1.555 14.655 -1.178 1.00 0.00 C ATOM 243 O ASN A 19 -2.517 15.001 -1.862 1.00 0.00 O ATOM 244 CB ASN A 19 -0.735 15.643 0.939 1.00 0.00 C ATOM 245 CG ASN A 19 -1.415 17.014 0.986 1.00 0.00 C ATOM 246 OD1 ASN A 19 -2.426 17.256 0.347 1.00 0.00 O ATOM 247 ND2 ASN A 19 -0.806 17.893 1.776 1.00 0.00 N ATOM 0 H ASN A 19 -2.094 12.619 0.926 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.692 14.786 0.673 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.436 15.347 1.944 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.174 15.704 0.341 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.182 18.836 1.875 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.037 17.624 2.283 1.00 0.00 H new ATOM 252 N CYS A 20 -0.370 14.319 -1.665 1.00 0.00 N ATOM 253 CA CYS A 20 -0.112 14.351 -3.094 1.00 0.00 C ATOM 254 C CYS A 20 -0.909 13.224 -3.751 1.00 0.00 C ATOM 255 O CYS A 20 -1.188 13.271 -4.949 1.00 0.00 O ATOM 256 CB CYS A 20 1.383 14.247 -3.402 1.00 0.00 C ATOM 257 SG CYS A 20 2.101 12.580 -3.168 1.00 0.00 S ATOM 0 H CYS A 20 0.422 14.023 -1.095 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.434 15.309 -3.502 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.549 14.557 -4.434 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.920 14.951 -2.767 1.00 0.00 H new ATOM 261 N GLU A 21 -1.254 12.235 -2.940 1.00 0.00 N ATOM 262 CA GLU A 21 -2.183 11.203 -3.370 1.00 0.00 C ATOM 263 C GLU A 21 -1.550 10.343 -4.466 1.00 0.00 C ATOM 264 O GLU A 21 -2.187 10.055 -5.478 1.00 0.00 O ATOM 265 CB GLU A 21 -3.501 11.816 -3.846 1.00 0.00 C ATOM 266 CG GLU A 21 -4.652 10.815 -3.712 1.00 0.00 C ATOM 267 CD GLU A 21 -5.937 11.371 -4.330 1.00 0.00 C ATOM 268 OE1 GLU A 21 -5.941 12.502 -4.837 1.00 0.00 O ATOM 269 OE2 GLU A 21 -6.955 10.582 -4.270 1.00 0.00 O ATOM 0 H GLU A 21 -0.907 12.126 -1.987 1.00 0.00 H new ATOM 0 HA GLU A 21 -2.406 10.563 -2.516 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.722 12.710 -3.263 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.406 12.129 -4.886 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.384 9.879 -4.202 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.820 10.587 -2.659 1.00 0.00 H new ATOM 275 N ASP A 22 -0.306 9.956 -4.225 1.00 0.00 N ATOM 276 CA ASP A 22 0.426 9.150 -5.187 1.00 0.00 C ATOM 277 C ASP A 22 1.334 8.171 -4.441 1.00 0.00 C ATOM 278 O ASP A 22 2.068 8.566 -3.537 1.00 0.00 O ATOM 279 CB ASP A 22 1.308 10.024 -6.082 1.00 0.00 C ATOM 280 CG ASP A 22 0.598 11.221 -6.717 1.00 0.00 C ATOM 281 OD1 ASP A 22 -0.170 11.071 -7.678 1.00 0.00 O ATOM 282 OD2 ASP A 22 0.866 12.362 -6.179 1.00 0.00 O ATOM 0 H ASP A 22 0.213 10.186 -3.378 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.300 8.620 -5.803 1.00 0.00 H new ATOM 0 HB2 ASP A 22 2.148 10.390 -5.492 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.722 9.403 -6.876 1.00 0.00 H new ATOM 287 N ALA A 23 1.252 6.911 -4.845 1.00 0.00 N ATOM 288 CA ALA A 23 1.904 5.844 -4.106 1.00 0.00 C ATOM 289 C ALA A 23 3.421 5.991 -4.239 1.00 0.00 C ATOM 290 O ALA A 23 4.136 6.030 -3.238 1.00 0.00 O ATOM 291 CB ALA A 23 1.403 4.491 -4.612 1.00 0.00 C ATOM 0 H ALA A 23 0.744 6.606 -5.675 1.00 0.00 H new ATOM 0 HA ALA A 23 1.658 5.906 -3.046 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.893 3.691 -4.057 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.325 4.425 -4.468 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.634 4.391 -5.673 1.00 0.00 H new ATOM 297 N ASN A 24 3.869 6.068 -5.483 1.00 0.00 N ATOM 298 CA ASN A 24 5.292 6.021 -5.770 1.00 0.00 C ATOM 299 C ASN A 24 5.872 7.435 -5.690 1.00 0.00 C ATOM 300 O ASN A 24 7.049 7.611 -5.379 1.00 0.00 O ATOM 301 CB ASN A 24 5.553 5.484 -7.179 1.00 0.00 C ATOM 302 CG ASN A 24 4.897 6.374 -8.236 1.00 0.00 C ATOM 303 OD1 ASN A 24 5.470 7.341 -8.713 1.00 0.00 O ATOM 304 ND2 ASN A 24 3.667 5.998 -8.574 1.00 0.00 N ATOM 0 H ASN A 24 3.271 6.163 -6.304 1.00 0.00 H new ATOM 0 HA ASN A 24 5.761 5.362 -5.039 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.627 5.431 -7.359 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.166 4.469 -7.262 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.145 6.529 -9.271 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.246 5.179 -8.136 1.00 0.00 H new ATOM 309 N GLY A 25 5.019 8.408 -5.976 1.00 0.00 N ATOM 310 CA GLY A 25 5.486 9.749 -6.276 1.00 0.00 C ATOM 311 C GLY A 25 6.153 10.384 -5.055 1.00 0.00 C ATOM 312 O GLY A 25 7.219 10.988 -5.167 1.00 0.00 O ATOM 0 H GLY A 25 4.006 8.293 -6.006 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.194 9.714 -7.104 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.647 10.366 -6.599 1.00 0.00 H new ATOM 316 N CYS A 26 5.497 10.225 -3.913 1.00 0.00 N ATOM 317 CA CYS A 26 5.925 10.908 -2.704 1.00 0.00 C ATOM 318 C CYS A 26 6.279 9.850 -1.656 1.00 0.00 C ATOM 319 O CYS A 26 6.281 10.133 -0.459 1.00 0.00 O ATOM 320 CB CYS A 26 4.859 11.880 -2.195 1.00 0.00 C ATOM 321 SG CYS A 26 4.115 12.945 -3.484 1.00 0.00 S ATOM 0 H CYS A 26 4.673 9.634 -3.801 1.00 0.00 H new ATOM 0 HA CYS A 26 6.804 11.516 -2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.066 11.308 -1.714 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.303 12.516 -1.429 1.00 0.00 H new ATOM 325 N ASP A 27 6.573 8.654 -2.145 1.00 0.00 N ATOM 326 CA ASP A 27 6.551 7.474 -1.298 1.00 0.00 C ATOM 327 C ASP A 27 7.401 7.731 -0.052 1.00 0.00 C ATOM 328 O ASP A 27 8.621 7.856 -0.144 1.00 0.00 O ATOM 329 CB ASP A 27 7.134 6.262 -2.027 1.00 0.00 C ATOM 330 CG ASP A 27 7.025 4.937 -1.269 1.00 0.00 C ATOM 331 OD1 ASP A 27 7.801 4.666 -0.341 1.00 0.00 O ATOM 332 OD2 ASP A 27 6.082 4.155 -1.673 1.00 0.00 O ATOM 0 H ASP A 27 6.828 8.477 -3.117 1.00 0.00 H new ATOM 0 HA ASP A 27 5.514 7.269 -1.031 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.629 6.157 -2.987 1.00 0.00 H new ATOM 0 HB3 ASP A 27 8.185 6.456 -2.240 1.00 0.00 H new ATOM 337 N THR A 28 6.723 7.799 1.084 1.00 0.00 N ATOM 338 CA THR A 28 7.410 7.928 2.359 1.00 0.00 C ATOM 339 C THR A 28 6.589 7.279 3.474 1.00 0.00 C ATOM 340 O THR A 28 7.065 6.371 4.154 1.00 0.00 O ATOM 341 CB THR A 28 7.690 9.413 2.597 1.00 0.00 C ATOM 342 OG1 THR A 28 8.765 9.709 1.708 1.00 0.00 O ATOM 343 CG2 THR A 28 8.271 9.684 3.986 1.00 0.00 C ATOM 0 H THR A 28 5.706 7.767 1.149 1.00 0.00 H new ATOM 0 HA THR A 28 8.364 7.400 2.350 1.00 0.00 H new ATOM 0 HB THR A 28 6.768 9.981 2.472 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.006 8.903 1.206 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.451 10.753 4.103 1.00 0.00 H new ATOM 0 HG22 THR A 28 7.566 9.349 4.747 1.00 0.00 H new ATOM 0 HG23 THR A 28 9.211 9.143 4.099 1.00 0.00 H new ATOM 351 N ILE A 29 5.367 7.769 3.629 1.00 0.00 N ATOM 352 CA ILE A 29 4.498 7.292 4.691 1.00 0.00 C ATOM 353 C ILE A 29 3.802 6.007 4.236 1.00 0.00 C ATOM 354 O ILE A 29 3.621 5.081 5.027 1.00 0.00 O ATOM 355 CB ILE A 29 3.529 8.393 5.126 1.00 0.00 C ATOM 356 CG1 ILE A 29 4.111 9.209 6.282 1.00 0.00 C ATOM 357 CG2 ILE A 29 2.155 7.812 5.468 1.00 0.00 C ATOM 358 CD1 ILE A 29 3.972 8.458 7.607 1.00 0.00 C ATOM 0 H ILE A 29 4.959 8.492 3.036 1.00 0.00 H new ATOM 0 HA ILE A 29 5.082 7.044 5.577 1.00 0.00 H new ATOM 0 HB ILE A 29 3.389 9.076 4.288 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.162 9.421 6.089 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.599 10.169 6.348 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.486 8.616 5.774 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.743 7.311 4.592 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.256 7.094 6.282 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.393 9.060 8.412 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.918 8.269 7.809 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.506 7.510 7.545 1.00 0.00 H new ATOM 368 N ILE A 30 3.433 5.990 2.964 1.00 0.00 N ATOM 369 CA ILE A 30 2.637 4.897 2.430 1.00 0.00 C ATOM 370 C ILE A 30 3.474 3.616 2.427 1.00 0.00 C ATOM 371 O ILE A 30 2.939 2.521 2.261 1.00 0.00 O ATOM 372 CB ILE A 30 2.074 5.266 1.056 1.00 0.00 C ATOM 373 CG1 ILE A 30 0.764 4.524 0.784 1.00 0.00 C ATOM 374 CG2 ILE A 30 3.109 5.025 -0.044 1.00 0.00 C ATOM 375 CD1 ILE A 30 -0.444 5.399 1.130 1.00 0.00 C ATOM 0 H ILE A 30 3.670 6.715 2.287 1.00 0.00 H new ATOM 0 HA ILE A 30 1.771 4.711 3.065 1.00 0.00 H new ATOM 0 HB ILE A 30 1.847 6.332 1.055 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.718 4.233 -0.265 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.733 3.606 1.371 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.683 5.295 -1.010 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.992 5.635 0.147 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.391 3.972 -0.054 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.362 4.848 0.927 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.408 5.668 2.186 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -0.423 6.304 0.524 1.00 0.00 H new ATOM 385 N GLU A 31 4.774 3.796 2.613 1.00 0.00 N ATOM 386 CA GLU A 31 5.661 2.667 2.830 1.00 0.00 C ATOM 387 C GLU A 31 5.109 1.760 3.931 1.00 0.00 C ATOM 388 O GLU A 31 5.120 0.537 3.798 1.00 0.00 O ATOM 389 CB GLU A 31 7.078 3.139 3.168 1.00 0.00 C ATOM 390 CG GLU A 31 7.963 1.963 3.584 1.00 0.00 C ATOM 391 CD GLU A 31 9.432 2.384 3.667 1.00 0.00 C ATOM 392 OE1 GLU A 31 10.271 1.859 2.921 1.00 0.00 O ATOM 393 OE2 GLU A 31 9.688 3.295 4.544 1.00 0.00 O ATOM 0 H GLU A 31 5.233 4.707 2.618 1.00 0.00 H new ATOM 0 HA GLU A 31 5.715 2.091 1.906 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.514 3.639 2.303 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.038 3.872 3.974 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.635 1.581 4.551 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.854 1.150 2.866 1.00 0.00 H new ATOM 399 N GLU A 32 4.639 2.395 4.996 1.00 0.00 N ATOM 400 CA GLU A 32 4.147 1.660 6.148 1.00 0.00 C ATOM 401 C GLU A 32 2.712 1.189 5.906 1.00 0.00 C ATOM 402 O GLU A 32 2.389 0.026 6.143 1.00 0.00 O ATOM 403 CB GLU A 32 4.238 2.508 7.419 1.00 0.00 C ATOM 404 CG GLU A 32 3.889 1.680 8.657 1.00 0.00 C ATOM 405 CD GLU A 32 4.072 2.501 9.935 1.00 0.00 C ATOM 406 OE1 GLU A 32 3.146 3.210 10.355 1.00 0.00 O ATOM 407 OE2 GLU A 32 5.227 2.382 10.498 1.00 0.00 O ATOM 0 H GLU A 32 4.589 3.410 5.084 1.00 0.00 H new ATOM 0 HA GLU A 32 4.777 0.782 6.289 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.245 2.912 7.520 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.560 3.358 7.343 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.858 1.333 8.588 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.522 0.793 8.696 1.00 0.00 H new ATOM 413 N CYS A 33 1.890 2.115 5.434 1.00 0.00 N ATOM 414 CA CYS A 33 0.459 1.878 5.361 1.00 0.00 C ATOM 415 C CYS A 33 0.205 0.787 4.319 1.00 0.00 C ATOM 416 O CYS A 33 -0.636 -0.087 4.524 1.00 0.00 O ATOM 417 CB CYS A 33 -0.311 3.162 5.041 1.00 0.00 C ATOM 418 SG CYS A 33 -1.780 3.456 6.092 1.00 0.00 S ATOM 0 H CYS A 33 2.188 3.031 5.098 1.00 0.00 H new ATOM 0 HA CYS A 33 0.093 1.544 6.332 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.366 4.010 5.142 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.628 3.129 3.999 1.00 0.00 H new ATOM 422 N LYS A 34 0.948 0.872 3.226 1.00 0.00 N ATOM 423 CA LYS A 34 0.683 0.029 2.072 1.00 0.00 C ATOM 424 C LYS A 34 0.951 -1.432 2.442 1.00 0.00 C ATOM 425 O LYS A 34 0.022 -2.233 2.538 1.00 0.00 O ATOM 426 CB LYS A 34 1.479 0.513 0.860 1.00 0.00 C ATOM 427 CG LYS A 34 1.073 -0.250 -0.403 1.00 0.00 C ATOM 428 CD LYS A 34 2.010 0.079 -1.567 1.00 0.00 C ATOM 429 CE LYS A 34 1.750 1.489 -2.100 1.00 0.00 C ATOM 430 NZ LYS A 34 0.372 1.597 -2.629 1.00 0.00 N ATOM 0 H LYS A 34 1.734 1.512 3.115 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.365 0.098 1.782 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.313 1.580 0.714 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.545 0.379 1.043 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.093 -1.322 -0.207 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.048 0.005 -0.673 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.046 -0.004 -1.239 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.870 -0.648 -2.367 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.898 2.218 -1.304 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.467 1.725 -2.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.406 1.852 -3.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.115 0.684 -2.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.145 2.330 -2.103 1.00 0.00 H new ATOM 439 N THR A 35 2.226 -1.734 2.639 1.00 0.00 N ATOM 440 CA THR A 35 2.676 -3.116 2.641 1.00 0.00 C ATOM 441 C THR A 35 1.850 -3.944 3.627 1.00 0.00 C ATOM 442 O THR A 35 1.624 -5.133 3.408 1.00 0.00 O ATOM 443 CB THR A 35 4.175 -3.124 2.947 1.00 0.00 C ATOM 444 OG1 THR A 35 4.773 -2.591 1.769 1.00 0.00 O ATOM 445 CG2 THR A 35 4.745 -4.541 3.046 1.00 0.00 C ATOM 0 H THR A 35 2.962 -1.046 2.798 1.00 0.00 H new ATOM 0 HA THR A 35 2.526 -3.583 1.668 1.00 0.00 H new ATOM 0 HB THR A 35 4.357 -2.593 3.882 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.666 -3.227 1.031 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.812 -4.490 3.264 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.237 -5.083 3.844 1.00 0.00 H new ATOM 0 HG23 THR A 35 4.593 -5.061 2.100 1.00 0.00 H new ATOM 453 N SER A 36 1.422 -3.283 4.693 1.00 0.00 N ATOM 454 CA SER A 36 0.625 -3.944 5.713 1.00 0.00 C ATOM 455 C SER A 36 -0.511 -4.733 5.059 1.00 0.00 C ATOM 456 O SER A 36 -0.498 -5.963 5.065 1.00 0.00 O ATOM 457 CB SER A 36 0.060 -2.931 6.711 1.00 0.00 C ATOM 458 OG SER A 36 1.073 -2.397 7.560 1.00 0.00 O ATOM 0 H SER A 36 1.612 -2.297 4.872 1.00 0.00 H new ATOM 0 HA SER A 36 1.270 -4.632 6.259 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.424 -2.119 6.169 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.707 -3.410 7.319 1.00 0.00 H new ATOM 0 HG SER A 36 1.508 -1.641 7.114 1.00 0.00 H new ATOM 463 N MET A 37 -1.465 -3.995 4.512 1.00 0.00 N ATOM 464 CA MET A 37 -2.747 -4.576 4.151 1.00 0.00 C ATOM 465 C MET A 37 -2.833 -4.820 2.643 1.00 0.00 C ATOM 466 O MET A 37 -3.772 -5.454 2.166 1.00 0.00 O ATOM 467 CB MET A 37 -3.873 -3.634 4.581 1.00 0.00 C ATOM 468 CG MET A 37 -4.064 -3.665 6.099 1.00 0.00 C ATOM 469 SD MET A 37 -4.804 -5.213 6.590 1.00 0.00 S ATOM 470 CE MET A 37 -4.575 -5.119 8.358 1.00 0.00 C ATOM 0 H MET A 37 -1.376 -2.999 4.310 1.00 0.00 H new ATOM 0 HA MET A 37 -2.848 -5.534 4.661 1.00 0.00 H new ATOM 0 HB2 MET A 37 -3.644 -2.618 4.260 1.00 0.00 H new ATOM 0 HB3 MET A 37 -4.801 -3.922 4.088 1.00 0.00 H new ATOM 0 HG2 MET A 37 -3.103 -3.538 6.597 1.00 0.00 H new ATOM 0 HG3 MET A 37 -4.697 -2.835 6.411 1.00 0.00 H new ATOM 0 HE1 MET A 37 -4.984 -6.014 8.826 1.00 0.00 H new ATOM 0 HE2 MET A 37 -3.511 -5.045 8.584 1.00 0.00 H new ATOM 0 HE3 MET A 37 -5.090 -4.240 8.745 1.00 0.00 H new ATOM 478 N VAL A 38 -1.839 -4.303 1.935 1.00 0.00 N ATOM 479 CA VAL A 38 -1.812 -4.421 0.486 1.00 0.00 C ATOM 480 C VAL A 38 -1.054 -5.692 0.097 1.00 0.00 C ATOM 481 O VAL A 38 -0.983 -6.039 -1.082 1.00 0.00 O ATOM 482 CB VAL A 38 -1.214 -3.156 -0.130 1.00 0.00 C ATOM 483 CG1 VAL A 38 -0.991 -3.330 -1.633 1.00 0.00 C ATOM 484 CG2 VAL A 38 -2.096 -1.937 0.155 1.00 0.00 C ATOM 0 H VAL A 38 -1.047 -3.802 2.337 1.00 0.00 H new ATOM 0 HA VAL A 38 -2.824 -4.512 0.090 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.243 -2.984 0.335 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.565 -2.416 -2.046 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.306 -4.160 -1.805 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.943 -3.539 -2.120 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.648 -1.051 -0.294 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -3.087 -2.098 -0.270 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.182 -1.794 1.232 1.00 0.00 H new ATOM 494 N GLU A 39 -0.508 -6.351 1.108 1.00 0.00 N ATOM 495 CA GLU A 39 0.224 -7.587 0.887 1.00 0.00 C ATOM 496 C GLU A 39 -0.632 -8.576 0.094 1.00 0.00 C ATOM 497 O GLU A 39 -0.115 -9.331 -0.727 1.00 0.00 O ATOM 498 CB GLU A 39 0.681 -8.197 2.213 1.00 0.00 C ATOM 499 CG GLU A 39 1.971 -8.999 2.033 1.00 0.00 C ATOM 500 CD GLU A 39 3.185 -8.071 1.939 1.00 0.00 C ATOM 501 OE1 GLU A 39 3.773 -7.714 2.971 1.00 0.00 O ATOM 502 OE2 GLU A 39 3.513 -7.722 0.742 1.00 0.00 O ATOM 0 H GLU A 39 -0.558 -6.053 2.082 1.00 0.00 H new ATOM 0 HA GLU A 39 1.116 -7.360 0.303 1.00 0.00 H new ATOM 0 HB2 GLU A 39 0.840 -7.406 2.946 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -0.102 -8.845 2.608 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.097 -9.685 2.871 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.903 -9.607 1.131 1.00 0.00 H new ATOM 508 N ARG A 40 -1.928 -8.541 0.369 1.00 0.00 N ATOM 509 CA ARG A 40 -2.874 -9.349 -0.381 1.00 0.00 C ATOM 510 C ARG A 40 -2.867 -8.943 -1.856 1.00 0.00 C ATOM 511 O ARG A 40 -2.931 -9.796 -2.740 1.00 0.00 O ATOM 512 CB ARG A 40 -4.292 -9.196 0.175 1.00 0.00 C ATOM 513 CG ARG A 40 -5.298 -9.987 -0.664 1.00 0.00 C ATOM 514 CD ARG A 40 -6.300 -9.050 -1.343 1.00 0.00 C ATOM 515 NE ARG A 40 -7.115 -8.355 -0.322 1.00 0.00 N ATOM 516 CZ ARG A 40 -8.166 -7.558 -0.608 1.00 0.00 C ATOM 517 NH1 ARG A 40 -8.644 -7.479 -1.868 1.00 0.00 N ATOM 518 NH2 ARG A 40 -8.721 -6.858 0.365 1.00 0.00 N ATOM 0 H ARG A 40 -2.345 -7.966 1.101 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.568 -10.391 -0.285 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.321 -9.544 1.208 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -4.571 -8.142 0.186 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.770 -10.569 -1.419 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.830 -10.696 -0.029 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.771 -8.321 -1.956 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.947 -9.618 -2.011 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.867 -8.486 0.659 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.210 -8.024 -2.613 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.439 -6.874 -2.075 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -8.354 -6.925 1.315 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.516 -6.251 0.167 1.00 0.00 H new ATOM 528 N CYS A 41 -2.787 -7.639 -2.078 1.00 0.00 N ATOM 529 CA CYS A 41 -2.930 -7.097 -3.419 1.00 0.00 C ATOM 530 C CYS A 41 -1.531 -6.855 -3.990 1.00 0.00 C ATOM 531 O CYS A 41 -1.360 -6.045 -4.901 1.00 0.00 O ATOM 532 CB CYS A 41 -3.778 -5.824 -3.427 1.00 0.00 C ATOM 533 SG CYS A 41 -4.801 -5.595 -4.927 1.00 0.00 S ATOM 0 H CYS A 41 -2.625 -6.942 -1.351 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.460 -7.811 -4.049 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.433 -5.835 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.118 -4.963 -3.319 1.00 0.00 H new ATOM 537 N GLN A 42 -0.566 -7.572 -3.432 1.00 0.00 N ATOM 538 CA GLN A 42 0.820 -7.402 -3.834 1.00 0.00 C ATOM 539 C GLN A 42 0.961 -7.598 -5.346 1.00 0.00 C ATOM 540 O GLN A 42 1.821 -6.986 -5.976 1.00 0.00 O ATOM 541 CB GLN A 42 1.734 -8.361 -3.069 1.00 0.00 C ATOM 542 CG GLN A 42 3.192 -8.190 -3.499 1.00 0.00 C ATOM 543 CD GLN A 42 3.604 -9.283 -4.489 1.00 0.00 C ATOM 544 OE1 GLN A 42 3.737 -9.059 -5.680 1.00 0.00 O ATOM 545 NE2 GLN A 42 3.796 -10.473 -3.929 1.00 0.00 N ATOM 0 H GLN A 42 -0.717 -8.272 -2.705 1.00 0.00 H new ATOM 0 HA GLN A 42 1.128 -6.386 -3.588 1.00 0.00 H new ATOM 0 HB2 GLN A 42 1.643 -8.179 -1.998 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.417 -9.389 -3.245 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.327 -7.210 -3.957 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.840 -8.225 -2.623 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.667 -10.591 -2.924 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.072 -11.269 -4.504 1.00 0.00 H new ATOM 552 N ASN A 43 0.104 -8.455 -5.881 1.00 0.00 N ATOM 553 CA ASN A 43 0.125 -8.740 -7.306 1.00 0.00 C ATOM 554 C ASN A 43 0.036 -7.427 -8.086 1.00 0.00 C ATOM 555 O ASN A 43 0.645 -7.289 -9.147 1.00 0.00 O ATOM 556 CB ASN A 43 -1.067 -9.612 -7.710 1.00 0.00 C ATOM 557 CG ASN A 43 -0.760 -10.405 -8.982 1.00 0.00 C ATOM 558 OD1 ASN A 43 -0.449 -11.583 -8.949 1.00 0.00 O ATOM 559 ND2 ASN A 43 -0.865 -9.693 -10.101 1.00 0.00 N ATOM 0 H ASN A 43 -0.608 -8.961 -5.355 1.00 0.00 H new ATOM 0 HA ASN A 43 1.052 -9.268 -7.531 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.311 -10.298 -6.899 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.943 -8.984 -7.871 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.680 -10.131 -11.003 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.130 -8.709 -10.056 1.00 0.00 H new ATOM 564 N GLN A 44 -0.726 -6.496 -7.531 1.00 0.00 N ATOM 565 CA GLN A 44 -0.863 -5.182 -8.136 1.00 0.00 C ATOM 566 C GLN A 44 0.269 -4.264 -7.672 1.00 0.00 C ATOM 567 O GLN A 44 0.910 -3.601 -8.486 1.00 0.00 O ATOM 568 CB GLN A 44 -2.229 -4.572 -7.820 1.00 0.00 C ATOM 569 CG GLN A 44 -3.260 -4.952 -8.885 1.00 0.00 C ATOM 570 CD GLN A 44 -3.623 -6.436 -8.790 1.00 0.00 C ATOM 571 OE1 GLN A 44 -4.422 -6.855 -7.969 1.00 0.00 O ATOM 572 NE2 GLN A 44 -2.994 -7.204 -9.675 1.00 0.00 N ATOM 0 H GLN A 44 -1.255 -6.626 -6.669 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.794 -5.293 -9.218 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.567 -4.916 -6.843 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.142 -3.487 -7.764 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -4.157 -4.346 -8.761 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.862 -4.734 -9.876 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.337 -6.788 -10.335 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -3.169 -8.209 -9.694 1.00 0.00 H new ATOM 579 N GLU A 45 0.481 -4.253 -6.364 1.00 0.00 N ATOM 580 CA GLU A 45 1.294 -3.219 -5.746 1.00 0.00 C ATOM 581 C GLU A 45 2.738 -3.313 -6.242 1.00 0.00 C ATOM 582 O GLU A 45 3.195 -4.385 -6.636 1.00 0.00 O ATOM 583 CB GLU A 45 1.232 -3.312 -4.220 1.00 0.00 C ATOM 584 CG GLU A 45 2.515 -3.924 -3.655 1.00 0.00 C ATOM 585 CD GLU A 45 2.397 -4.153 -2.147 1.00 0.00 C ATOM 586 OE1 GLU A 45 2.104 -5.276 -1.711 1.00 0.00 O ATOM 587 OE2 GLU A 45 2.621 -3.112 -1.418 1.00 0.00 O ATOM 0 H GLU A 45 0.104 -4.944 -5.715 1.00 0.00 H new ATOM 0 HA GLU A 45 0.893 -2.247 -6.035 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.082 -2.318 -3.797 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.375 -3.917 -3.924 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.721 -4.870 -4.155 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.358 -3.264 -3.861 1.00 0.00 H new ATOM 593 N PHE A 46 3.416 -2.175 -6.208 1.00 0.00 N ATOM 594 CA PHE A 46 4.713 -2.059 -6.852 1.00 0.00 C ATOM 595 C PHE A 46 5.836 -2.487 -5.905 1.00 0.00 C ATOM 596 O PHE A 46 6.909 -1.885 -5.895 1.00 0.00 O ATOM 597 CB PHE A 46 4.903 -0.583 -7.212 1.00 0.00 C ATOM 598 CG PHE A 46 5.600 0.239 -6.126 1.00 0.00 C ATOM 599 CD1 PHE A 46 4.971 0.476 -4.945 1.00 0.00 C ATOM 600 CD2 PHE A 46 6.849 0.731 -6.344 1.00 0.00 C ATOM 601 CE1 PHE A 46 5.617 1.239 -3.937 1.00 0.00 C ATOM 602 CE2 PHE A 46 7.496 1.493 -5.336 1.00 0.00 C ATOM 603 CZ PHE A 46 6.866 1.732 -4.153 1.00 0.00 C ATOM 0 H PHE A 46 3.092 -1.326 -5.745 1.00 0.00 H new ATOM 0 HA PHE A 46 4.750 -2.702 -7.732 1.00 0.00 H new ATOM 0 HB2 PHE A 46 5.483 -0.516 -8.132 1.00 0.00 H new ATOM 0 HB3 PHE A 46 3.928 -0.142 -7.417 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.979 0.084 -4.773 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.348 0.542 -7.283 1.00 0.00 H new ATOM 0 HE1 PHE A 46 5.117 1.428 -2.999 1.00 0.00 H new ATOM 0 HE2 PHE A 46 8.488 1.883 -5.508 1.00 0.00 H new ATOM 0 HZ PHE A 46 7.358 2.313 -3.387 1.00 0.00 H new ATOM 612 N GLU A 47 5.552 -3.525 -5.133 1.00 0.00 N ATOM 613 CA GLU A 47 6.200 -3.700 -3.844 1.00 0.00 C ATOM 614 C GLU A 47 7.715 -3.541 -3.987 1.00 0.00 C ATOM 615 O GLU A 47 8.350 -4.272 -4.746 1.00 0.00 O ATOM 616 CB GLU A 47 5.846 -5.056 -3.231 1.00 0.00 C ATOM 617 CG GLU A 47 6.538 -5.245 -1.879 1.00 0.00 C ATOM 618 CD GLU A 47 6.172 -4.116 -0.913 1.00 0.00 C ATOM 619 OE1 GLU A 47 6.911 -3.127 -0.806 1.00 0.00 O ATOM 620 OE2 GLU A 47 5.073 -4.293 -0.261 1.00 0.00 O ATOM 0 H GLU A 47 4.881 -4.254 -5.375 1.00 0.00 H new ATOM 0 HA GLU A 47 5.835 -2.927 -3.168 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.766 -5.131 -3.104 1.00 0.00 H new ATOM 0 HB3 GLU A 47 6.143 -5.855 -3.910 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.249 -6.204 -1.449 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.619 -5.272 -2.020 1.00 0.00 H new