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= 0.724 K(o=1.4,f=-0.085) USER MOD Set 1.2: A 44 GLN : amide:sc= 0.658 K(o=1.4,f=-2!) USER MOD Set 2.1: A 16 GLN : amide:sc= -0.0652 K(o=-2.5,f=-1.9) USER MOD Set 2.2: A 17 HIS : no HE2:sc= -2.41! K(o=-2.5!,f=-1.9) USER MOD Single : A 8 ASN : amide:sc= 0.311 K(o=0.31,f=-1) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.109 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= 0.26 K(o=0.26,f=-2.4!) USER MOD Single : A 15 MET CE :methyl -179:sc= 0 (180deg=-0.00207) USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= 0.0334 (180deg=-0.315) USER MOD Single : A 19 ASN : amide:sc= 0.273 K(o=0.27,f=-2.7!) USER MOD Single : A 24 ASN : amide:sc= -3.65! C(o=-3.6!,f=-3.1!) USER MOD Single : A 28 THR OG1 : rot 76:sc= 0.788 USER MOD Single : A 34 LYS NZ :NH3+ -136:sc= 0.852 (180deg=-1.96) USER MOD Single : A 35 THR OG1 : rot -83:sc= 1.2 USER MOD Single : A 36 SER OG : rot 75:sc= 1.03 USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.236 K(o=-0.24,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -7.025 -7.639 -6.959 1.00 0.00 N ATOM 41 CA CYS A 4 -7.257 -7.692 -5.527 1.00 0.00 C ATOM 42 C CYS A 4 -7.881 -6.365 -5.091 1.00 0.00 C ATOM 43 O CYS A 4 -9.077 -6.146 -5.278 1.00 0.00 O ATOM 44 CB CYS A 4 -5.971 -7.998 -4.756 1.00 0.00 C ATOM 45 SG CYS A 4 -6.104 -7.818 -2.939 1.00 0.00 S ATOM 0 HA CYS A 4 -7.943 -8.507 -5.298 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.661 -9.018 -4.984 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.182 -7.337 -5.116 1.00 0.00 H new ATOM 49 N ASP A 5 -7.043 -5.513 -4.519 1.00 0.00 N ATOM 50 CA ASP A 5 -7.534 -4.411 -3.709 1.00 0.00 C ATOM 51 C ASP A 5 -6.352 -3.546 -3.263 1.00 0.00 C ATOM 52 O ASP A 5 -6.124 -3.371 -2.068 1.00 0.00 O ATOM 53 CB ASP A 5 -8.245 -4.922 -2.455 1.00 0.00 C ATOM 54 CG ASP A 5 -9.599 -5.588 -2.707 1.00 0.00 C ATOM 55 OD1 ASP A 5 -9.757 -6.804 -2.519 1.00 0.00 O ATOM 56 OD2 ASP A 5 -10.529 -4.795 -3.117 1.00 0.00 O ATOM 0 H ASP A 5 -6.028 -5.563 -4.600 1.00 0.00 H new ATOM 0 HA ASP A 5 -8.237 -3.836 -4.312 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -7.594 -5.636 -1.952 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -8.390 -4.086 -1.771 1.00 0.00 H new ATOM 61 N ILE A 6 -5.634 -3.029 -4.248 1.00 0.00 N ATOM 62 CA ILE A 6 -4.393 -2.322 -3.979 1.00 0.00 C ATOM 63 C ILE A 6 -4.709 -0.978 -3.321 1.00 0.00 C ATOM 64 O ILE A 6 -3.904 -0.454 -2.553 1.00 0.00 O ATOM 65 CB ILE A 6 -3.557 -2.201 -5.254 1.00 0.00 C ATOM 66 CG1 ILE A 6 -4.339 -1.484 -6.356 1.00 0.00 C ATOM 67 CG2 ILE A 6 -3.050 -3.571 -5.710 1.00 0.00 C ATOM 68 CD1 ILE A 6 -3.393 -0.786 -7.335 1.00 0.00 C ATOM 0 H ILE A 6 -5.887 -3.085 -5.234 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.779 -2.885 -3.276 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.681 -1.591 -5.031 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.959 -2.202 -6.893 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.013 -0.752 -5.911 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.459 -3.456 -6.618 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.431 -4.009 -4.927 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.899 -4.225 -5.910 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.975 -0.284 -8.108 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.792 -0.051 -6.799 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.737 -1.524 -7.796 1.00 0.00 H new ATOM 78 N GLY A 7 -5.884 -0.458 -3.646 1.00 0.00 N ATOM 79 CA GLY A 7 -6.158 0.954 -3.442 1.00 0.00 C ATOM 80 C GLY A 7 -7.035 1.169 -2.207 1.00 0.00 C ATOM 81 O GLY A 7 -7.315 2.306 -1.831 1.00 0.00 O ATOM 0 H GLY A 7 -6.656 -0.989 -4.049 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.220 1.497 -3.326 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.656 1.362 -4.322 1.00 0.00 H new ATOM 85 N ASN A 8 -7.443 0.059 -1.609 1.00 0.00 N ATOM 86 CA ASN A 8 -8.575 0.072 -0.699 1.00 0.00 C ATOM 87 C ASN A 8 -8.176 0.783 0.596 1.00 0.00 C ATOM 88 O ASN A 8 -8.988 1.484 1.198 1.00 0.00 O ATOM 89 CB ASN A 8 -9.010 -1.351 -0.341 1.00 0.00 C ATOM 90 CG ASN A 8 -8.159 -1.914 0.799 1.00 0.00 C ATOM 91 OD1 ASN A 8 -8.498 -1.819 1.966 1.00 0.00 O ATOM 92 ND2 ASN A 8 -7.037 -2.505 0.395 1.00 0.00 N ATOM 0 H ASN A 8 -7.009 -0.855 -1.737 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.398 0.588 -1.193 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.060 -1.352 -0.050 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.922 -1.993 -1.217 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.401 -2.913 1.080 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.814 -2.550 -0.599 1.00 0.00 H new ATOM 97 N ILE A 9 -6.927 0.579 0.984 1.00 0.00 N ATOM 98 CA ILE A 9 -6.443 1.101 2.251 1.00 0.00 C ATOM 99 C ILE A 9 -5.896 2.515 2.040 1.00 0.00 C ATOM 100 O ILE A 9 -6.084 3.389 2.885 1.00 0.00 O ATOM 101 CB ILE A 9 -5.431 0.137 2.875 1.00 0.00 C ATOM 102 CG1 ILE A 9 -5.253 0.421 4.368 1.00 0.00 C ATOM 103 CG2 ILE A 9 -4.100 0.176 2.123 1.00 0.00 C ATOM 104 CD1 ILE A 9 -6.516 0.055 5.151 1.00 0.00 C ATOM 0 H ILE A 9 -6.235 0.060 0.444 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.260 1.179 2.968 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.823 -0.876 2.783 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.406 -0.148 4.751 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.022 1.476 4.516 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.399 -0.518 2.587 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.261 -0.111 1.084 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.690 1.185 2.161 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.362 0.267 6.209 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.356 0.643 4.782 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.730 -1.006 5.021 1.00 0.00 H new ATOM 114 N THR A 10 -5.231 2.695 0.909 1.00 0.00 N ATOM 115 CA THR A 10 -4.495 3.924 0.661 1.00 0.00 C ATOM 116 C THR A 10 -5.454 5.052 0.279 1.00 0.00 C ATOM 117 O THR A 10 -5.099 6.227 0.358 1.00 0.00 O ATOM 118 CB THR A 10 -3.439 3.634 -0.408 1.00 0.00 C ATOM 119 OG1 THR A 10 -4.113 2.800 -1.346 1.00 0.00 O ATOM 120 CG2 THR A 10 -2.299 2.760 0.116 1.00 0.00 C ATOM 0 H THR A 10 -5.186 2.011 0.154 1.00 0.00 H new ATOM 0 HA THR A 10 -3.983 4.267 1.560 1.00 0.00 H new ATOM 0 HB THR A 10 -3.033 4.575 -0.780 1.00 0.00 H new ATOM 0 HG1 THR A 10 -3.501 2.566 -2.074 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.578 2.585 -0.683 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.805 3.265 0.946 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.700 1.806 0.458 1.00 0.00 H new ATOM 128 N SER A 11 -6.652 4.655 -0.128 1.00 0.00 N ATOM 129 CA SER A 11 -7.755 5.594 -0.234 1.00 0.00 C ATOM 130 C SER A 11 -7.904 6.377 1.071 1.00 0.00 C ATOM 131 O SER A 11 -8.185 7.575 1.052 1.00 0.00 O ATOM 132 CB SER A 11 -9.062 4.873 -0.573 1.00 0.00 C ATOM 133 OG SER A 11 -10.160 5.775 -0.666 1.00 0.00 O ATOM 0 H SER A 11 -6.882 3.696 -0.388 1.00 0.00 H new ATOM 0 HA SER A 11 -7.535 6.290 -1.044 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.948 4.342 -1.518 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.272 4.124 0.191 1.00 0.00 H new ATOM 0 HG SER A 11 -10.975 5.277 -0.885 1.00 0.00 H new ATOM 138 N GLN A 12 -7.707 5.670 2.174 1.00 0.00 N ATOM 139 CA GLN A 12 -7.888 6.265 3.487 1.00 0.00 C ATOM 140 C GLN A 12 -6.620 7.008 3.913 1.00 0.00 C ATOM 141 O GLN A 12 -6.696 8.074 4.521 1.00 0.00 O ATOM 142 CB GLN A 12 -8.276 5.205 4.521 1.00 0.00 C ATOM 143 CG GLN A 12 -8.786 5.855 5.808 1.00 0.00 C ATOM 144 CD GLN A 12 -9.393 4.811 6.747 1.00 0.00 C ATOM 145 OE1 GLN A 12 -8.766 4.340 7.682 1.00 0.00 O ATOM 146 NE2 GLN A 12 -10.644 4.476 6.447 1.00 0.00 N ATOM 0 H GLN A 12 -7.424 4.690 2.185 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.705 6.984 3.428 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.047 4.554 4.108 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.414 4.577 4.744 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.966 6.368 6.310 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.534 6.610 5.566 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.111 4.909 5.650 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -11.137 3.786 7.014 1.00 0.00 H new ATOM 153 N CYS A 13 -5.484 6.415 3.576 1.00 0.00 N ATOM 154 CA CYS A 13 -4.212 6.883 4.100 1.00 0.00 C ATOM 155 C CYS A 13 -3.852 8.191 3.391 1.00 0.00 C ATOM 156 O CYS A 13 -3.470 9.165 4.035 1.00 0.00 O ATOM 157 CB CYS A 13 -3.114 5.828 3.945 1.00 0.00 C ATOM 158 SG CYS A 13 -3.560 4.162 4.555 1.00 0.00 S ATOM 0 H CYS A 13 -5.418 5.615 2.947 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.301 7.065 5.171 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.847 5.754 2.891 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.225 6.168 4.476 1.00 0.00 H new ATOM 162 N GLN A 14 -3.989 8.167 2.073 1.00 0.00 N ATOM 163 CA GLN A 14 -3.371 9.186 1.239 1.00 0.00 C ATOM 164 C GLN A 14 -3.935 10.566 1.583 1.00 0.00 C ATOM 165 O GLN A 14 -3.180 11.508 1.815 1.00 0.00 O ATOM 166 CB GLN A 14 -3.564 8.869 -0.245 1.00 0.00 C ATOM 167 CG GLN A 14 -2.641 7.731 -0.687 1.00 0.00 C ATOM 168 CD GLN A 14 -2.923 7.328 -2.136 1.00 0.00 C ATOM 169 OE1 GLN A 14 -2.108 7.505 -3.027 1.00 0.00 O ATOM 170 NE2 GLN A 14 -4.119 6.777 -2.321 1.00 0.00 N ATOM 0 H GLN A 14 -4.518 7.460 1.562 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.300 9.193 1.439 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.602 8.593 -0.430 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.361 9.759 -0.840 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.601 8.042 -0.588 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.780 6.870 -0.033 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.753 6.658 -1.531 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -4.402 6.473 -3.253 1.00 0.00 H new ATOM 177 N MET A 15 -5.258 10.642 1.605 1.00 0.00 N ATOM 178 CA MET A 15 -5.931 11.896 1.895 1.00 0.00 C ATOM 179 C MET A 15 -5.579 12.397 3.296 1.00 0.00 C ATOM 180 O MET A 15 -5.663 13.592 3.572 1.00 0.00 O ATOM 181 CB MET A 15 -7.445 11.700 1.788 1.00 0.00 C ATOM 182 CG MET A 15 -7.967 10.829 2.932 1.00 0.00 C ATOM 183 SD MET A 15 -9.666 10.377 2.628 1.00 0.00 S ATOM 184 CE MET A 15 -10.114 9.754 4.240 1.00 0.00 C ATOM 0 H MET A 15 -5.882 9.855 1.427 1.00 0.00 H new ATOM 0 HA MET A 15 -5.600 12.640 1.170 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.943 12.669 1.808 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.689 11.236 0.832 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.355 9.932 3.026 1.00 0.00 H new ATOM 0 HG3 MET A 15 -7.889 11.369 3.876 1.00 0.00 H new ATOM 0 HE1 MET A 15 -11.148 9.409 4.222 1.00 0.00 H new ATOM 0 HE2 MET A 15 -9.459 8.924 4.504 1.00 0.00 H new ATOM 0 HE3 MET A 15 -10.009 10.548 4.979 1.00 0.00 H new ATOM 192 N GLN A 16 -5.190 11.457 4.146 1.00 0.00 N ATOM 193 CA GLN A 16 -4.997 11.754 5.555 1.00 0.00 C ATOM 194 C GLN A 16 -3.593 12.314 5.792 1.00 0.00 C ATOM 195 O GLN A 16 -3.432 13.329 6.467 1.00 0.00 O ATOM 196 CB GLN A 16 -5.246 10.514 6.416 1.00 0.00 C ATOM 197 CG GLN A 16 -5.158 10.854 7.905 1.00 0.00 C ATOM 198 CD GLN A 16 -5.910 9.822 8.748 1.00 0.00 C ATOM 199 OE1 GLN A 16 -6.872 10.126 9.434 1.00 0.00 O ATOM 200 NE2 GLN A 16 -5.419 8.589 8.659 1.00 0.00 N ATOM 0 H GLN A 16 -5.003 10.489 3.885 1.00 0.00 H new ATOM 0 HA GLN A 16 -5.723 12.512 5.849 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -6.230 10.102 6.191 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.514 9.744 6.171 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.113 10.888 8.213 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.575 11.846 8.081 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.610 8.404 8.065 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.851 7.829 9.184 1.00 0.00 H new ATOM 207 N HIS A 17 -2.614 11.626 5.223 1.00 0.00 N ATOM 208 CA HIS A 17 -1.222 11.940 5.499 1.00 0.00 C ATOM 209 C HIS A 17 -0.365 11.588 4.282 1.00 0.00 C ATOM 210 O HIS A 17 0.691 10.972 4.419 1.00 0.00 O ATOM 211 CB HIS A 17 -0.752 11.243 6.777 1.00 0.00 C ATOM 212 CG HIS A 17 -1.247 9.824 6.921 1.00 0.00 C ATOM 213 ND1 HIS A 17 -1.648 9.289 8.132 1.00 0.00 N ATOM 214 CD2 HIS A 17 -1.402 8.835 5.993 1.00 0.00 C ATOM 215 CE1 HIS A 17 -2.025 8.034 7.931 1.00 0.00 C ATOM 216 NE2 HIS A 17 -1.871 7.756 6.605 1.00 0.00 N ATOM 0 H HIS A 17 -2.757 10.853 4.573 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.115 13.010 5.677 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.338 11.240 6.797 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.085 11.822 7.638 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -1.653 9.777 9.028 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.180 8.917 4.939 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.390 7.352 8.685 1.00 0.00 H new ATOM 223 N LYS A 18 -0.852 11.993 3.118 1.00 0.00 N ATOM 224 CA LYS A 18 0.023 12.225 1.981 1.00 0.00 C ATOM 225 C LYS A 18 -0.270 13.607 1.393 1.00 0.00 C ATOM 226 O LYS A 18 -1.408 13.904 1.031 1.00 0.00 O ATOM 227 CB LYS A 18 -0.103 11.086 0.968 1.00 0.00 C ATOM 228 CG LYS A 18 0.459 9.782 1.537 1.00 0.00 C ATOM 229 CD LYS A 18 1.978 9.865 1.703 1.00 0.00 C ATOM 230 CE LYS A 18 2.654 10.246 0.385 1.00 0.00 C ATOM 231 NZ LYS A 18 2.181 9.371 -0.711 1.00 0.00 N ATOM 0 H LYS A 18 -1.841 12.166 2.938 1.00 0.00 H new ATOM 0 HA LYS A 18 1.067 12.226 2.296 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.150 10.948 0.699 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.429 11.347 0.053 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.005 9.572 2.501 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.207 8.954 0.875 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.224 10.601 2.468 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.362 8.905 2.049 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.438 11.287 0.146 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.736 10.160 0.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.827 9.450 -1.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.158 8.385 -0.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.225 9.662 -1.000 1.00 0.00 H new ATOM 240 N ASN A 19 0.777 14.415 1.314 1.00 0.00 N ATOM 241 CA ASN A 19 0.866 15.427 0.275 1.00 0.00 C ATOM 242 C ASN A 19 1.025 14.741 -1.085 1.00 0.00 C ATOM 243 O ASN A 19 1.689 13.712 -1.191 1.00 0.00 O ATOM 244 CB ASN A 19 2.078 16.334 0.491 1.00 0.00 C ATOM 245 CG ASN A 19 3.366 15.513 0.596 1.00 0.00 C ATOM 246 OD1 ASN A 19 3.582 14.767 1.535 1.00 0.00 O ATOM 247 ND2 ASN A 19 4.206 15.695 -0.420 1.00 0.00 N ATOM 0 H ASN A 19 1.572 14.389 1.953 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.043 16.027 0.310 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.159 17.041 -0.335 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.941 16.920 1.400 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.094 15.194 -0.444 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.962 16.336 -1.175 1.00 0.00 H new ATOM 252 N CYS A 20 0.403 15.341 -2.089 1.00 0.00 N ATOM 253 CA CYS A 20 0.638 14.933 -3.464 1.00 0.00 C ATOM 254 C CYS A 20 -0.240 13.717 -3.762 1.00 0.00 C ATOM 255 O CYS A 20 -0.771 13.584 -4.863 1.00 0.00 O ATOM 256 CB CYS A 20 2.119 14.647 -3.724 1.00 0.00 C ATOM 257 SG CYS A 20 2.550 12.872 -3.827 1.00 0.00 S ATOM 0 H CYS A 20 -0.263 16.106 -1.978 1.00 0.00 H new ATOM 0 HA CYS A 20 0.369 15.746 -4.138 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.410 15.132 -4.656 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.708 15.104 -2.929 1.00 0.00 H new ATOM 261 N GLU A 21 -0.365 12.858 -2.760 1.00 0.00 N ATOM 262 CA GLU A 21 -1.554 12.035 -2.624 1.00 0.00 C ATOM 263 C GLU A 21 -1.551 10.920 -3.670 1.00 0.00 C ATOM 264 O GLU A 21 -2.568 10.665 -4.313 1.00 0.00 O ATOM 265 CB GLU A 21 -2.823 12.884 -2.730 1.00 0.00 C ATOM 266 CG GLU A 21 -4.005 12.191 -2.050 1.00 0.00 C ATOM 267 CD GLU A 21 -5.279 13.031 -2.173 1.00 0.00 C ATOM 268 OE1 GLU A 21 -5.237 14.141 -2.723 1.00 0.00 O ATOM 269 OE2 GLU A 21 -6.338 12.491 -1.674 1.00 0.00 O ATOM 0 H GLU A 21 0.338 12.715 -2.035 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.544 11.577 -1.635 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.653 13.857 -2.269 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.057 13.065 -3.779 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.166 11.212 -2.501 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.776 12.023 -0.998 1.00 0.00 H new ATOM 275 N ASP A 22 -0.396 10.284 -3.808 1.00 0.00 N ATOM 276 CA ASP A 22 -0.232 9.237 -4.801 1.00 0.00 C ATOM 277 C ASP A 22 0.555 8.077 -4.188 1.00 0.00 C ATOM 278 O ASP A 22 1.229 8.247 -3.173 1.00 0.00 O ATOM 279 CB ASP A 22 0.546 9.747 -6.015 1.00 0.00 C ATOM 280 CG ASP A 22 0.286 11.208 -6.384 1.00 0.00 C ATOM 281 OD1 ASP A 22 1.223 12.000 -6.559 1.00 0.00 O ATOM 282 OD2 ASP A 22 -0.959 11.530 -6.492 1.00 0.00 O ATOM 0 H ASP A 22 0.435 10.474 -3.248 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.224 8.914 -5.118 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.612 9.621 -5.824 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.300 9.122 -6.874 1.00 0.00 H new ATOM 287 N ALA A 23 0.441 6.922 -4.828 1.00 0.00 N ATOM 288 CA ALA A 23 1.424 5.867 -4.648 1.00 0.00 C ATOM 289 C ALA A 23 2.572 6.072 -5.640 1.00 0.00 C ATOM 290 O ALA A 23 2.504 6.947 -6.501 1.00 0.00 O ATOM 291 CB ALA A 23 0.747 4.505 -4.813 1.00 0.00 C ATOM 0 H ALA A 23 -0.317 6.694 -5.472 1.00 0.00 H new ATOM 0 HA ALA A 23 1.846 5.902 -3.643 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.484 3.714 -4.678 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.041 4.398 -4.068 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.315 4.432 -5.811 1.00 0.00 H new ATOM 297 N ASN A 24 3.598 5.249 -5.484 1.00 0.00 N ATOM 298 CA ASN A 24 4.816 5.417 -6.260 1.00 0.00 C ATOM 299 C ASN A 24 5.094 6.909 -6.449 1.00 0.00 C ATOM 300 O ASN A 24 5.474 7.340 -7.537 1.00 0.00 O ATOM 301 CB ASN A 24 4.676 4.782 -7.646 1.00 0.00 C ATOM 302 CG ASN A 24 3.445 5.322 -8.375 1.00 0.00 C ATOM 303 OD1 ASN A 24 3.498 6.310 -9.089 1.00 0.00 O ATOM 304 ND2 ASN A 24 2.336 4.620 -8.158 1.00 0.00 N ATOM 0 H ASN A 24 3.612 4.464 -4.832 1.00 0.00 H new ATOM 0 HA ASN A 24 5.630 4.932 -5.721 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.570 4.986 -8.235 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.599 3.699 -7.548 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.461 4.899 -8.601 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.361 3.802 -7.549 1.00 0.00 H new ATOM 309 N GLY A 25 4.893 7.658 -5.375 1.00 0.00 N ATOM 310 CA GLY A 25 5.121 9.091 -5.408 1.00 0.00 C ATOM 311 C GLY A 25 5.022 9.695 -4.006 1.00 0.00 C ATOM 312 O GLY A 25 3.978 9.610 -3.362 1.00 0.00 O ATOM 0 H GLY A 25 4.574 7.298 -4.475 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.106 9.296 -5.827 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.390 9.564 -6.064 1.00 0.00 H new ATOM 316 N CYS A 26 6.123 10.291 -3.574 1.00 0.00 N ATOM 317 CA CYS A 26 6.143 11.000 -2.305 1.00 0.00 C ATOM 318 C CYS A 26 6.150 9.966 -1.178 1.00 0.00 C ATOM 319 O CYS A 26 6.024 10.320 -0.006 1.00 0.00 O ATOM 320 CB CYS A 26 4.967 11.971 -2.183 1.00 0.00 C ATOM 321 SG CYS A 26 4.615 12.945 -3.691 1.00 0.00 S ATOM 0 H CYS A 26 7.009 10.298 -4.080 1.00 0.00 H new ATOM 0 HA CYS A 26 7.043 11.612 -2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.074 11.406 -1.916 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.166 12.659 -1.362 1.00 0.00 H new ATOM 325 N ASP A 27 6.300 8.710 -1.570 1.00 0.00 N ATOM 326 CA ASP A 27 5.961 7.606 -0.689 1.00 0.00 C ATOM 327 C ASP A 27 6.735 7.750 0.624 1.00 0.00 C ATOM 328 O ASP A 27 7.960 7.641 0.641 1.00 0.00 O ATOM 329 CB ASP A 27 6.343 6.263 -1.316 1.00 0.00 C ATOM 330 CG ASP A 27 5.443 5.809 -2.467 1.00 0.00 C ATOM 331 OD1 ASP A 27 4.483 6.500 -2.839 1.00 0.00 O ATOM 332 OD2 ASP A 27 5.766 4.678 -2.998 1.00 0.00 O ATOM 0 H ASP A 27 6.652 8.432 -2.486 1.00 0.00 H new ATOM 0 HA ASP A 27 4.885 7.631 -0.516 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.368 6.327 -1.680 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.328 5.499 -0.539 1.00 0.00 H new ATOM 337 N THR A 28 5.986 7.995 1.690 1.00 0.00 N ATOM 338 CA THR A 28 6.585 8.137 3.007 1.00 0.00 C ATOM 339 C THR A 28 5.867 7.241 4.018 1.00 0.00 C ATOM 340 O THR A 28 6.443 6.277 4.518 1.00 0.00 O ATOM 341 CB THR A 28 6.557 9.620 3.381 1.00 0.00 C ATOM 342 OG1 THR A 28 7.478 10.224 2.477 1.00 0.00 O ATOM 343 CG2 THR A 28 7.160 9.887 4.761 1.00 0.00 C ATOM 0 H THR A 28 4.972 8.099 1.669 1.00 0.00 H new ATOM 0 HA THR A 28 7.624 7.807 3.008 1.00 0.00 H new ATOM 0 HB THR A 28 5.529 9.980 3.358 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.066 10.298 1.591 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.115 10.954 4.977 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.596 9.340 5.516 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.199 9.557 4.774 1.00 0.00 H new ATOM 351 N ILE A 29 4.618 7.593 4.289 1.00 0.00 N ATOM 352 CA ILE A 29 3.818 6.836 5.238 1.00 0.00 C ATOM 353 C ILE A 29 3.049 5.744 4.493 1.00 0.00 C ATOM 354 O ILE A 29 2.675 4.731 5.082 1.00 0.00 O ATOM 355 CB ILE A 29 2.921 7.775 6.048 1.00 0.00 C ATOM 356 CG1 ILE A 29 2.560 7.155 7.400 1.00 0.00 C ATOM 357 CG2 ILE A 29 1.679 8.173 5.250 1.00 0.00 C ATOM 358 CD1 ILE A 29 3.640 7.447 8.443 1.00 0.00 C ATOM 0 H ILE A 29 4.141 8.391 3.869 1.00 0.00 H new ATOM 0 HA ILE A 29 4.459 6.336 5.964 1.00 0.00 H new ATOM 0 HB ILE A 29 3.478 8.690 6.250 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.603 7.550 7.741 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.438 6.077 7.289 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.060 8.840 5.850 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.982 8.683 4.336 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.109 7.280 4.995 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.359 6.995 9.394 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.590 7.029 8.110 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.742 8.525 8.569 1.00 0.00 H new ATOM 368 N ILE A 30 2.836 5.985 3.207 1.00 0.00 N ATOM 369 CA ILE A 30 2.100 5.043 2.381 1.00 0.00 C ATOM 370 C ILE A 30 2.880 3.731 2.292 1.00 0.00 C ATOM 371 O ILE A 30 2.309 2.684 1.991 1.00 0.00 O ATOM 372 CB ILE A 30 1.780 5.662 1.019 1.00 0.00 C ATOM 373 CG1 ILE A 30 0.478 5.095 0.451 1.00 0.00 C ATOM 374 CG2 ILE A 30 2.951 5.491 0.049 1.00 0.00 C ATOM 375 CD1 ILE A 30 0.214 5.631 -0.958 1.00 0.00 C ATOM 0 H ILE A 30 3.160 6.819 2.717 1.00 0.00 H new ATOM 0 HA ILE A 30 1.136 4.811 2.834 1.00 0.00 H new ATOM 0 HB ILE A 30 1.631 6.733 1.158 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.532 4.007 0.426 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.353 5.358 1.105 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.697 5.940 -0.911 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.835 5.981 0.456 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.156 4.430 -0.090 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.718 5.212 -1.338 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.136 6.718 -0.925 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.035 5.346 -1.616 1.00 0.00 H new ATOM 385 N GLU A 31 4.175 3.829 2.557 1.00 0.00 N ATOM 386 CA GLU A 31 5.044 2.668 2.486 1.00 0.00 C ATOM 387 C GLU A 31 4.529 1.563 3.410 1.00 0.00 C ATOM 388 O GLU A 31 4.498 0.393 3.028 1.00 0.00 O ATOM 389 CB GLU A 31 6.488 3.041 2.830 1.00 0.00 C ATOM 390 CG GLU A 31 7.409 1.824 2.723 1.00 0.00 C ATOM 391 CD GLU A 31 8.866 2.215 2.979 1.00 0.00 C ATOM 392 OE1 GLU A 31 9.390 1.971 4.075 1.00 0.00 O ATOM 393 OE2 GLU A 31 9.457 2.792 1.988 1.00 0.00 O ATOM 0 H GLU A 31 4.643 4.696 2.821 1.00 0.00 H new ATOM 0 HA GLU A 31 5.034 2.294 1.462 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.835 3.825 2.157 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.532 3.447 3.841 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.100 1.066 3.442 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.317 1.380 1.732 1.00 0.00 H new ATOM 399 N GLU A 32 4.138 1.971 4.608 1.00 0.00 N ATOM 400 CA GLU A 32 3.600 1.034 5.580 1.00 0.00 C ATOM 401 C GLU A 32 2.102 0.828 5.344 1.00 0.00 C ATOM 402 O GLU A 32 1.614 -0.302 5.378 1.00 0.00 O ATOM 403 CB GLU A 32 3.869 1.510 7.008 1.00 0.00 C ATOM 404 CG GLU A 32 3.434 0.456 8.029 1.00 0.00 C ATOM 405 CD GLU A 32 3.810 0.881 9.451 1.00 0.00 C ATOM 406 OE1 GLU A 32 4.827 0.418 9.987 1.00 0.00 O ATOM 407 OE2 GLU A 32 3.003 1.725 9.998 1.00 0.00 O ATOM 0 H GLU A 32 4.183 2.938 4.928 1.00 0.00 H new ATOM 0 HA GLU A 32 4.104 0.076 5.451 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.931 1.723 7.130 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.334 2.442 7.191 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.357 0.304 7.964 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.905 -0.499 7.795 1.00 0.00 H new ATOM 413 N CYS A 33 1.413 1.935 5.110 1.00 0.00 N ATOM 414 CA CYS A 33 -0.040 1.928 5.114 1.00 0.00 C ATOM 415 C CYS A 33 -0.518 1.059 3.949 1.00 0.00 C ATOM 416 O CYS A 33 -1.583 0.447 4.024 1.00 0.00 O ATOM 417 CB CYS A 33 -0.612 3.345 5.042 1.00 0.00 C ATOM 418 SG CYS A 33 -2.221 3.567 5.886 1.00 0.00 S ATOM 0 H CYS A 33 1.834 2.843 4.916 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.403 1.508 6.052 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.110 4.036 5.478 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.726 3.623 3.994 1.00 0.00 H new ATOM 422 N LYS A 34 0.291 1.032 2.901 1.00 0.00 N ATOM 423 CA LYS A 34 -0.038 0.249 1.722 1.00 0.00 C ATOM 424 C LYS A 34 0.269 -1.225 1.993 1.00 0.00 C ATOM 425 O LYS A 34 -0.636 -2.059 2.008 1.00 0.00 O ATOM 426 CB LYS A 34 0.677 0.809 0.490 1.00 0.00 C ATOM 427 CG LYS A 34 0.074 0.245 -0.797 1.00 0.00 C ATOM 428 CD LYS A 34 0.661 0.939 -2.028 1.00 0.00 C ATOM 429 CE LYS A 34 -0.439 1.315 -3.023 1.00 0.00 C ATOM 430 NZ LYS A 34 -1.237 0.123 -3.388 1.00 0.00 N ATOM 0 H LYS A 34 1.174 1.540 2.843 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.104 0.319 1.503 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.602 1.896 0.485 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.738 0.563 0.537 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.266 -0.827 -0.853 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.008 0.375 -0.783 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.201 1.835 -1.722 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.383 0.281 -2.511 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.088 2.075 -2.587 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.005 1.751 -3.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.398 0.115 -4.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.722 -0.737 -3.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.152 0.153 -2.894 1.00 0.00 H new ATOM 439 N THR A 35 1.548 -1.503 2.200 1.00 0.00 N ATOM 440 CA THR A 35 2.024 -2.876 2.205 1.00 0.00 C ATOM 441 C THR A 35 1.255 -3.704 3.236 1.00 0.00 C ATOM 442 O THR A 35 1.078 -4.908 3.062 1.00 0.00 O ATOM 443 CB THR A 35 3.534 -2.850 2.449 1.00 0.00 C ATOM 444 OG1 THR A 35 4.019 -1.880 1.525 1.00 0.00 O ATOM 445 CG2 THR A 35 4.219 -4.149 2.019 1.00 0.00 C ATOM 0 H THR A 35 2.269 -0.801 2.365 1.00 0.00 H new ATOM 0 HA THR A 35 1.843 -3.362 1.246 1.00 0.00 H new ATOM 0 HB THR A 35 3.727 -2.670 3.507 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.146 -2.298 0.648 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.289 -4.078 2.214 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.802 -4.984 2.583 1.00 0.00 H new ATOM 0 HG23 THR A 35 4.054 -4.312 0.954 1.00 0.00 H new ATOM 453 N SER A 36 0.820 -3.025 4.287 1.00 0.00 N ATOM 454 CA SER A 36 0.057 -3.679 5.337 1.00 0.00 C ATOM 455 C SER A 36 -0.988 -4.612 4.720 1.00 0.00 C ATOM 456 O SER A 36 -1.005 -5.808 5.007 1.00 0.00 O ATOM 457 CB SER A 36 -0.619 -2.653 6.247 1.00 0.00 C ATOM 458 OG SER A 36 0.307 -2.038 7.138 1.00 0.00 O ATOM 0 H SER A 36 0.981 -2.029 4.434 1.00 0.00 H new ATOM 0 HA SER A 36 0.745 -4.266 5.945 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.098 -1.887 5.637 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.406 -3.141 6.822 1.00 0.00 H new ATOM 0 HG SER A 36 0.851 -1.387 6.647 1.00 0.00 H new ATOM 463 N MET A 37 -1.834 -4.029 3.883 1.00 0.00 N ATOM 464 CA MET A 37 -2.939 -4.771 3.299 1.00 0.00 C ATOM 465 C MET A 37 -2.567 -5.308 1.916 1.00 0.00 C ATOM 466 O MET A 37 -3.158 -6.278 1.444 1.00 0.00 O ATOM 467 CB MET A 37 -4.161 -3.858 3.182 1.00 0.00 C ATOM 468 CG MET A 37 -4.585 -3.330 4.554 1.00 0.00 C ATOM 469 SD MET A 37 -5.150 -4.676 5.580 1.00 0.00 S ATOM 470 CE MET A 37 -5.301 -3.832 7.145 1.00 0.00 C ATOM 0 H MET A 37 -1.777 -3.052 3.595 1.00 0.00 H new ATOM 0 HA MET A 37 -3.168 -5.617 3.947 1.00 0.00 H new ATOM 0 HB2 MET A 37 -3.932 -3.022 2.521 1.00 0.00 H new ATOM 0 HB3 MET A 37 -4.987 -4.406 2.728 1.00 0.00 H new ATOM 0 HG2 MET A 37 -3.746 -2.824 5.033 1.00 0.00 H new ATOM 0 HG3 MET A 37 -5.379 -2.592 4.439 1.00 0.00 H new ATOM 0 HE1 MET A 37 -5.647 -4.533 7.905 1.00 0.00 H new ATOM 0 HE2 MET A 37 -4.331 -3.430 7.437 1.00 0.00 H new ATOM 0 HE3 MET A 37 -6.018 -3.016 7.051 1.00 0.00 H new ATOM 478 N VAL A 38 -1.592 -4.653 1.304 1.00 0.00 N ATOM 479 CA VAL A 38 -1.328 -4.852 -0.110 1.00 0.00 C ATOM 480 C VAL A 38 -0.281 -5.954 -0.280 1.00 0.00 C ATOM 481 O VAL A 38 0.086 -6.299 -1.402 1.00 0.00 O ATOM 482 CB VAL A 38 -0.915 -3.528 -0.757 1.00 0.00 C ATOM 483 CG1 VAL A 38 -0.341 -3.759 -2.157 1.00 0.00 C ATOM 484 CG2 VAL A 38 -2.088 -2.548 -0.799 1.00 0.00 C ATOM 0 H VAL A 38 -0.974 -3.983 1.763 1.00 0.00 H new ATOM 0 HA VAL A 38 -2.231 -5.181 -0.624 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.132 -3.084 -0.142 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.055 -2.803 -2.595 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.535 -4.404 -2.089 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.094 -4.235 -2.785 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.767 -1.616 -1.264 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.903 -2.981 -1.379 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.432 -2.348 0.216 1.00 0.00 H new ATOM 494 N GLU A 39 0.171 -6.476 0.851 1.00 0.00 N ATOM 495 CA GLU A 39 1.081 -7.609 0.841 1.00 0.00 C ATOM 496 C GLU A 39 0.568 -8.694 -0.107 1.00 0.00 C ATOM 497 O GLU A 39 1.334 -9.248 -0.894 1.00 0.00 O ATOM 498 CB GLU A 39 1.280 -8.163 2.254 1.00 0.00 C ATOM 499 CG GLU A 39 2.527 -9.047 2.324 1.00 0.00 C ATOM 500 CD GLU A 39 3.665 -8.332 3.054 1.00 0.00 C ATOM 501 OE1 GLU A 39 3.819 -8.495 4.274 1.00 0.00 O ATOM 502 OE2 GLU A 39 4.408 -7.586 2.308 1.00 0.00 O ATOM 0 H GLU A 39 -0.076 -6.135 1.780 1.00 0.00 H new ATOM 0 HA GLU A 39 2.051 -7.269 0.479 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.373 -7.339 2.962 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.404 -8.740 2.549 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.289 -9.978 2.838 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.846 -9.312 1.316 1.00 0.00 H new ATOM 508 N ARG A 40 -0.724 -8.965 0.000 1.00 0.00 N ATOM 509 CA ARG A 40 -1.327 -10.046 -0.762 1.00 0.00 C ATOM 510 C ARG A 40 -1.834 -9.527 -2.109 1.00 0.00 C ATOM 511 O ARG A 40 -2.137 -10.311 -3.007 1.00 0.00 O ATOM 512 CB ARG A 40 -2.491 -10.677 0.004 1.00 0.00 C ATOM 513 CG ARG A 40 -3.693 -9.732 0.052 1.00 0.00 C ATOM 514 CD ARG A 40 -4.794 -10.196 -0.904 1.00 0.00 C ATOM 515 NE ARG A 40 -5.279 -11.536 -0.504 1.00 0.00 N ATOM 516 CZ ARG A 40 -6.099 -12.300 -1.258 1.00 0.00 C ATOM 517 NH1 ARG A 40 -6.587 -11.834 -2.427 1.00 0.00 N ATOM 518 NH2 ARG A 40 -6.415 -13.510 -0.835 1.00 0.00 N ATOM 0 H ARG A 40 -1.370 -8.455 0.602 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.561 -10.804 -0.925 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.779 -11.614 -0.473 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.174 -10.920 1.018 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.084 -9.687 1.068 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.378 -8.723 -0.213 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.619 -9.484 -0.895 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.412 -10.228 -1.924 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.975 -11.905 0.397 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.337 -10.898 -2.747 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.206 -12.418 -2.990 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.041 -13.855 0.049 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.033 -14.100 -1.392 1.00 0.00 H new ATOM 528 N CYS A 41 -1.911 -8.208 -2.208 1.00 0.00 N ATOM 529 CA CYS A 41 -2.318 -7.573 -3.450 1.00 0.00 C ATOM 530 C CYS A 41 -1.059 -7.113 -4.189 1.00 0.00 C ATOM 531 O CYS A 41 -1.132 -6.268 -5.079 1.00 0.00 O ATOM 532 CB CYS A 41 -3.289 -6.416 -3.203 1.00 0.00 C ATOM 533 SG CYS A 41 -4.698 -6.818 -2.107 1.00 0.00 S ATOM 0 H CYS A 41 -1.698 -7.562 -1.448 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.860 -8.290 -4.067 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.736 -5.582 -2.770 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.679 -6.076 -4.163 1.00 0.00 H new ATOM 537 N GLN A 42 0.065 -7.691 -3.793 1.00 0.00 N ATOM 538 CA GLN A 42 1.352 -7.260 -4.312 1.00 0.00 C ATOM 539 C GLN A 42 1.352 -7.316 -5.841 1.00 0.00 C ATOM 540 O GLN A 42 2.049 -6.539 -6.494 1.00 0.00 O ATOM 541 CB GLN A 42 2.488 -8.104 -3.732 1.00 0.00 C ATOM 542 CG GLN A 42 3.845 -7.633 -4.259 1.00 0.00 C ATOM 543 CD GLN A 42 4.254 -8.423 -5.503 1.00 0.00 C ATOM 544 OE1 GLN A 42 3.530 -9.272 -5.997 1.00 0.00 O ATOM 545 NE2 GLN A 42 5.451 -8.097 -5.983 1.00 0.00 N ATOM 0 H GLN A 42 0.111 -8.455 -3.118 1.00 0.00 H new ATOM 0 HA GLN A 42 1.519 -6.227 -4.005 1.00 0.00 H new ATOM 0 HB2 GLN A 42 2.474 -8.040 -2.644 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.337 -9.152 -3.992 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.798 -6.571 -4.498 1.00 0.00 H new ATOM 0 HG3 GLN A 42 4.602 -7.752 -3.483 1.00 0.00 H new ATOM 0 HE21 GLN A 42 6.007 -7.377 -5.521 1.00 0.00 H new ATOM 0 HE22 GLN A 42 5.813 -8.567 -6.813 1.00 0.00 H new ATOM 552 N ASN A 43 0.566 -8.243 -6.368 1.00 0.00 N ATOM 553 CA ASN A 43 0.627 -8.559 -7.785 1.00 0.00 C ATOM 554 C ASN A 43 0.643 -7.260 -8.593 1.00 0.00 C ATOM 555 O ASN A 43 1.496 -7.075 -9.461 1.00 0.00 O ATOM 556 CB ASN A 43 -0.592 -9.374 -8.221 1.00 0.00 C ATOM 557 CG ASN A 43 -0.383 -9.969 -9.615 1.00 0.00 C ATOM 558 OD1 ASN A 43 0.097 -11.078 -9.778 1.00 0.00 O ATOM 559 ND2 ASN A 43 -0.772 -9.173 -10.607 1.00 0.00 N ATOM 0 H ASN A 43 -0.117 -8.786 -5.839 1.00 0.00 H new ATOM 0 HA ASN A 43 1.531 -9.142 -7.962 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.775 -10.174 -7.504 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.478 -8.738 -8.222 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.676 -9.480 -11.575 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.166 -8.255 -10.400 1.00 0.00 H new ATOM 564 N GLN A 44 -0.310 -6.395 -8.281 1.00 0.00 N ATOM 565 CA GLN A 44 -0.618 -5.274 -9.151 1.00 0.00 C ATOM 566 C GLN A 44 0.211 -4.051 -8.755 1.00 0.00 C ATOM 567 O GLN A 44 0.550 -3.224 -9.602 1.00 0.00 O ATOM 568 CB GLN A 44 -2.113 -4.953 -9.125 1.00 0.00 C ATOM 569 CG GLN A 44 -2.680 -4.865 -10.544 1.00 0.00 C ATOM 570 CD GLN A 44 -2.811 -6.255 -11.169 1.00 0.00 C ATOM 571 OE1 GLN A 44 -2.781 -7.273 -10.495 1.00 0.00 O ATOM 572 NE2 GLN A 44 -2.959 -6.242 -12.491 1.00 0.00 N ATOM 0 H GLN A 44 -0.880 -6.448 -7.437 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.357 -5.551 -10.172 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.644 -5.722 -8.564 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.277 -4.009 -8.605 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.656 -4.380 -10.520 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.030 -4.245 -11.161 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.976 -5.355 -12.994 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -3.056 -7.119 -13.002 1.00 0.00 H new ATOM 579 N GLU A 45 0.516 -3.974 -7.467 1.00 0.00 N ATOM 580 CA GLU A 45 1.360 -2.905 -6.961 1.00 0.00 C ATOM 581 C GLU A 45 2.826 -3.175 -7.310 1.00 0.00 C ATOM 582 O GLU A 45 3.648 -2.259 -7.306 1.00 0.00 O ATOM 583 CB GLU A 45 1.179 -2.732 -5.452 1.00 0.00 C ATOM 584 CG GLU A 45 1.788 -1.412 -4.975 1.00 0.00 C ATOM 585 CD GLU A 45 2.741 -1.640 -3.800 1.00 0.00 C ATOM 586 OE1 GLU A 45 3.949 -1.393 -3.926 1.00 0.00 O ATOM 587 OE2 GLU A 45 2.186 -2.090 -2.726 1.00 0.00 O ATOM 0 H GLU A 45 0.194 -4.634 -6.760 1.00 0.00 H new ATOM 0 HA GLU A 45 1.059 -1.973 -7.440 1.00 0.00 H new ATOM 0 HB2 GLU A 45 0.118 -2.758 -5.204 1.00 0.00 H new ATOM 0 HB3 GLU A 45 1.649 -3.564 -4.928 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.325 -0.937 -5.796 1.00 0.00 H new ATOM 0 HG3 GLU A 45 0.994 -0.728 -4.676 1.00 0.00 H new ATOM 593 N PHE A 46 3.108 -4.436 -7.602 1.00 0.00 N ATOM 594 CA PHE A 46 4.477 -4.923 -7.574 1.00 0.00 C ATOM 595 C PHE A 46 5.313 -4.148 -6.552 1.00 0.00 C ATOM 596 O PHE A 46 6.299 -3.506 -6.911 1.00 0.00 O ATOM 597 CB PHE A 46 5.062 -4.696 -8.969 1.00 0.00 C ATOM 598 CG PHE A 46 4.643 -3.372 -9.612 1.00 0.00 C ATOM 599 CD1 PHE A 46 3.469 -3.289 -10.294 1.00 0.00 C ATOM 600 CD2 PHE A 46 5.444 -2.279 -9.501 1.00 0.00 C ATOM 601 CE1 PHE A 46 3.080 -2.060 -10.891 1.00 0.00 C ATOM 602 CE2 PHE A 46 5.055 -1.050 -10.098 1.00 0.00 C ATOM 603 CZ PHE A 46 3.882 -0.967 -10.780 1.00 0.00 C ATOM 0 H PHE A 46 2.412 -5.136 -7.859 1.00 0.00 H new ATOM 0 HA PHE A 46 4.491 -5.976 -7.293 1.00 0.00 H new ATOM 0 HB2 PHE A 46 6.150 -4.729 -8.905 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.756 -5.516 -9.618 1.00 0.00 H new ATOM 0 HD1 PHE A 46 2.833 -4.157 -10.382 1.00 0.00 H new ATOM 0 HD2 PHE A 46 6.376 -2.345 -8.959 1.00 0.00 H new ATOM 0 HE1 PHE A 46 2.148 -1.994 -11.433 1.00 0.00 H new ATOM 0 HE2 PHE A 46 5.691 -0.182 -10.010 1.00 0.00 H new ATOM 0 HZ PHE A 46 3.587 -0.033 -11.234 1.00 0.00 H new ATOM 612 N GLU A 47 4.887 -4.234 -5.300 1.00 0.00 N ATOM 613 CA GLU A 47 5.798 -4.038 -4.185 1.00 0.00 C ATOM 614 C GLU A 47 7.113 -4.779 -4.437 1.00 0.00 C ATOM 615 O GLU A 47 7.109 -5.967 -4.755 1.00 0.00 O ATOM 616 CB GLU A 47 5.160 -4.487 -2.870 1.00 0.00 C ATOM 617 CG GLU A 47 5.937 -3.945 -1.669 1.00 0.00 C ATOM 618 CD GLU A 47 5.604 -2.473 -1.419 1.00 0.00 C ATOM 619 OE1 GLU A 47 4.450 -2.142 -1.109 1.00 0.00 O ATOM 620 OE2 GLU A 47 6.595 -1.659 -1.557 1.00 0.00 O ATOM 0 H GLU A 47 3.924 -4.437 -5.033 1.00 0.00 H new ATOM 0 HA GLU A 47 6.014 -2.973 -4.101 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.128 -4.140 -2.826 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.133 -5.576 -2.828 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.698 -4.531 -0.782 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.007 -4.055 -1.844 1.00 0.00 H new