USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=7 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 11 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.233 X(o=-0.23,f=-0.15) USER MOD Single : A 10 THR OG1 : rot -130:sc= 0.9 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.0998 K(o=-0.1,f=-3.2!) USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 17 HIS : no HD1:sc= -0.29 K(o=-0.29,f=-1.7) USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0.576 (180deg=0.548) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -0.0968 K(o=-0.097,f=-5.1!) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -173:sc= 0.436 (180deg=0.278) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 90:sc= 1.08 USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 1.04 K(o=1,f=-0.55) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.0875 X(o=-0.088,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -7.068 -7.882 -5.566 1.00 0.00 N ATOM 41 CA CYS A 4 -7.301 -6.995 -4.440 1.00 0.00 C ATOM 42 C CYS A 4 -7.093 -5.555 -4.912 1.00 0.00 C ATOM 43 O CYS A 4 -6.159 -5.272 -5.661 1.00 0.00 O ATOM 44 CB CYS A 4 -6.401 -7.342 -3.251 1.00 0.00 C ATOM 45 SG CYS A 4 -6.112 -5.966 -2.081 1.00 0.00 S ATOM 0 HA CYS A 4 -8.324 -7.115 -4.084 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.846 -8.175 -2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.439 -7.686 -3.630 1.00 0.00 H new ATOM 49 N ASP A 5 -7.979 -4.682 -4.454 1.00 0.00 N ATOM 50 CA ASP A 5 -7.975 -3.303 -4.909 1.00 0.00 C ATOM 51 C ASP A 5 -6.711 -2.606 -4.403 1.00 0.00 C ATOM 52 O ASP A 5 -6.465 -2.557 -3.198 1.00 0.00 O ATOM 53 CB ASP A 5 -9.185 -2.539 -4.366 1.00 0.00 C ATOM 54 CG ASP A 5 -10.429 -2.583 -5.255 1.00 0.00 C ATOM 55 OD1 ASP A 5 -10.634 -1.708 -6.109 1.00 0.00 O ATOM 56 OD2 ASP A 5 -11.217 -3.581 -5.041 1.00 0.00 O ATOM 0 H ASP A 5 -8.704 -4.904 -3.772 1.00 0.00 H new ATOM 0 HA ASP A 5 -8.011 -3.309 -5.998 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.442 -2.944 -3.387 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -8.901 -1.497 -4.216 1.00 0.00 H new ATOM 61 N ILE A 6 -5.941 -2.085 -5.348 1.00 0.00 N ATOM 62 CA ILE A 6 -4.788 -1.269 -5.008 1.00 0.00 C ATOM 63 C ILE A 6 -5.220 -0.158 -4.050 1.00 0.00 C ATOM 64 O ILE A 6 -4.453 0.248 -3.178 1.00 0.00 O ATOM 65 CB ILE A 6 -4.103 -0.756 -6.277 1.00 0.00 C ATOM 66 CG1 ILE A 6 -2.751 -0.117 -5.950 1.00 0.00 C ATOM 67 CG2 ILE A 6 -5.017 0.198 -7.047 1.00 0.00 C ATOM 68 CD1 ILE A 6 -2.004 0.270 -7.227 1.00 0.00 C ATOM 0 H ILE A 6 -6.093 -2.212 -6.348 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.039 -1.865 -4.487 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.907 -1.608 -6.928 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.903 0.767 -5.331 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.147 -0.813 -5.368 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.505 0.547 -7.944 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.931 -0.323 -7.331 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.267 1.051 -6.416 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.047 0.722 -6.966 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.832 -0.620 -7.832 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.600 0.985 -7.795 1.00 0.00 H new ATOM 78 N GLY A 7 -6.445 0.306 -4.246 1.00 0.00 N ATOM 79 CA GLY A 7 -6.954 1.428 -3.475 1.00 0.00 C ATOM 80 C GLY A 7 -7.798 0.944 -2.294 1.00 0.00 C ATOM 81 O GLY A 7 -8.761 1.604 -1.903 1.00 0.00 O ATOM 0 H GLY A 7 -7.101 -0.075 -4.928 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.122 2.030 -3.109 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.555 2.072 -4.117 1.00 0.00 H new ATOM 85 N ASN A 8 -7.409 -0.205 -1.760 1.00 0.00 N ATOM 86 CA ASN A 8 -8.042 -0.724 -0.560 1.00 0.00 C ATOM 87 C ASN A 8 -7.517 0.038 0.659 1.00 0.00 C ATOM 88 O ASN A 8 -8.279 0.714 1.348 1.00 0.00 O ATOM 89 CB ASN A 8 -7.719 -2.207 -0.364 1.00 0.00 C ATOM 90 CG ASN A 8 -8.256 -2.714 0.975 1.00 0.00 C ATOM 91 OD1 ASN A 8 -9.341 -2.362 1.411 1.00 0.00 O ATOM 92 ND2 ASN A 8 -7.441 -3.556 1.601 1.00 0.00 N ATOM 0 H ASN A 8 -6.664 -0.791 -2.137 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.120 -0.600 -0.667 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.154 -2.788 -1.177 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.640 -2.356 -0.407 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.709 -3.950 2.503 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.547 -3.809 1.180 1.00 0.00 H new ATOM 97 N ILE A 9 -6.219 -0.095 0.887 1.00 0.00 N ATOM 98 CA ILE A 9 -5.617 0.408 2.110 1.00 0.00 C ATOM 99 C ILE A 9 -5.069 1.816 1.861 1.00 0.00 C ATOM 100 O ILE A 9 -5.094 2.661 2.754 1.00 0.00 O ATOM 101 CB ILE A 9 -4.571 -0.575 2.636 1.00 0.00 C ATOM 102 CG1 ILE A 9 -4.240 -0.290 4.103 1.00 0.00 C ATOM 103 CG2 ILE A 9 -3.319 -0.568 1.756 1.00 0.00 C ATOM 104 CD1 ILE A 9 -5.439 -0.594 5.004 1.00 0.00 C ATOM 0 H ILE A 9 -5.567 -0.544 0.245 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.366 0.491 2.898 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.993 -1.579 2.589 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.387 -0.894 4.411 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.950 0.754 4.218 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.591 -1.276 2.153 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.587 -0.855 0.739 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.885 0.432 1.748 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.178 -0.383 6.041 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.283 0.029 4.709 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.711 -1.645 4.905 1.00 0.00 H new ATOM 114 N THR A 10 -4.589 2.022 0.645 1.00 0.00 N ATOM 115 CA THR A 10 -3.884 3.251 0.318 1.00 0.00 C ATOM 116 C THR A 10 -4.855 4.432 0.291 1.00 0.00 C ATOM 117 O THR A 10 -4.535 5.514 0.781 1.00 0.00 O ATOM 118 CB THR A 10 -3.152 3.036 -1.009 1.00 0.00 C ATOM 119 OG1 THR A 10 -4.100 2.350 -1.822 1.00 0.00 O ATOM 120 CG2 THR A 10 -1.987 2.052 -0.882 1.00 0.00 C ATOM 0 H THR A 10 -4.674 1.360 -0.126 1.00 0.00 H new ATOM 0 HA THR A 10 -3.144 3.497 1.079 1.00 0.00 H new ATOM 0 HB THR A 10 -2.781 3.992 -1.378 1.00 0.00 H new ATOM 0 HG1 THR A 10 -3.677 1.562 -2.224 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.502 1.935 -1.851 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.266 2.433 -0.159 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.362 1.086 -0.545 1.00 0.00 H new ATOM 128 N SER A 11 -6.023 4.185 -0.285 1.00 0.00 N ATOM 129 CA SER A 11 -6.917 5.267 -0.657 1.00 0.00 C ATOM 130 C SER A 11 -7.158 6.185 0.543 1.00 0.00 C ATOM 131 O SER A 11 -7.174 7.407 0.402 1.00 0.00 O ATOM 132 CB SER A 11 -8.247 4.726 -1.186 1.00 0.00 C ATOM 133 OG SER A 11 -9.173 5.770 -1.470 1.00 0.00 O ATOM 0 H SER A 11 -6.370 3.251 -0.503 1.00 0.00 H new ATOM 0 HA SER A 11 -6.445 5.840 -1.455 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.068 4.145 -2.090 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.680 4.047 -0.451 1.00 0.00 H new ATOM 0 HG SER A 11 -10.008 5.384 -1.807 1.00 0.00 H new ATOM 138 N GLN A 12 -7.339 5.560 1.697 1.00 0.00 N ATOM 139 CA GLN A 12 -7.627 6.302 2.912 1.00 0.00 C ATOM 140 C GLN A 12 -6.433 7.179 3.296 1.00 0.00 C ATOM 141 O GLN A 12 -6.595 8.363 3.584 1.00 0.00 O ATOM 142 CB GLN A 12 -8.004 5.358 4.056 1.00 0.00 C ATOM 143 CG GLN A 12 -8.515 6.140 5.267 1.00 0.00 C ATOM 144 CD GLN A 12 -9.176 5.206 6.284 1.00 0.00 C ATOM 145 OE1 GLN A 12 -8.570 4.767 7.248 1.00 0.00 O ATOM 146 NE2 GLN A 12 -10.448 4.927 6.015 1.00 0.00 N ATOM 0 H GLN A 12 -7.292 4.548 1.816 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.483 6.950 2.723 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.771 4.661 3.719 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.136 4.763 4.342 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.687 6.669 5.738 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.231 6.894 4.941 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -10.895 5.328 5.191 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.977 4.312 6.633 1.00 0.00 H new ATOM 153 N CYS A 13 -5.261 6.561 3.288 1.00 0.00 N ATOM 154 CA CYS A 13 -4.060 7.230 3.760 1.00 0.00 C ATOM 155 C CYS A 13 -3.704 8.337 2.765 1.00 0.00 C ATOM 156 O CYS A 13 -3.164 9.372 3.151 1.00 0.00 O ATOM 157 CB CYS A 13 -2.905 6.246 3.957 1.00 0.00 C ATOM 158 SG CYS A 13 -3.213 4.941 5.202 1.00 0.00 S ATOM 0 H CYS A 13 -5.117 5.605 2.962 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.247 7.670 4.740 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.683 5.772 3.001 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.016 6.805 4.249 1.00 0.00 H new ATOM 162 N GLN A 14 -4.019 8.079 1.505 1.00 0.00 N ATOM 163 CA GLN A 14 -3.654 8.998 0.440 1.00 0.00 C ATOM 164 C GLN A 14 -4.263 10.378 0.698 1.00 0.00 C ATOM 165 O GLN A 14 -3.644 11.398 0.400 1.00 0.00 O ATOM 166 CB GLN A 14 -4.085 8.454 -0.924 1.00 0.00 C ATOM 167 CG GLN A 14 -3.277 7.211 -1.299 1.00 0.00 C ATOM 168 CD GLN A 14 -2.187 7.552 -2.317 1.00 0.00 C ATOM 169 OE1 GLN A 14 -1.235 8.261 -2.033 1.00 0.00 O ATOM 170 NE2 GLN A 14 -2.376 7.009 -3.517 1.00 0.00 N ATOM 0 H GLN A 14 -4.523 7.247 1.197 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.569 9.098 0.428 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.147 8.209 -0.903 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.951 9.223 -1.685 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.823 6.784 -0.404 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.941 6.452 -1.713 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.194 6.425 -3.689 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.703 7.177 -4.265 1.00 0.00 H new ATOM 177 N MET A 15 -5.468 10.364 1.248 1.00 0.00 N ATOM 178 CA MET A 15 -6.157 11.602 1.571 1.00 0.00 C ATOM 179 C MET A 15 -5.834 12.053 2.997 1.00 0.00 C ATOM 180 O MET A 15 -5.632 13.240 3.247 1.00 0.00 O ATOM 181 CB MET A 15 -7.667 11.398 1.429 1.00 0.00 C ATOM 182 CG MET A 15 -8.033 10.992 0.000 1.00 0.00 C ATOM 183 SD MET A 15 -9.805 10.858 -0.161 1.00 0.00 S ATOM 184 CE MET A 15 -10.045 9.192 0.435 1.00 0.00 C ATOM 0 H MET A 15 -5.985 9.515 1.478 1.00 0.00 H new ATOM 0 HA MET A 15 -5.820 12.375 0.880 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.001 10.629 2.126 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.188 12.318 1.695 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.650 11.729 -0.706 1.00 0.00 H new ATOM 0 HG3 MET A 15 -7.564 10.040 -0.248 1.00 0.00 H new ATOM 0 HE1 MET A 15 -11.106 8.943 0.402 1.00 0.00 H new ATOM 0 HE2 MET A 15 -9.489 8.497 -0.194 1.00 0.00 H new ATOM 0 HE3 MET A 15 -9.687 9.118 1.462 1.00 0.00 H new ATOM 192 N GLN A 16 -5.797 11.080 3.897 1.00 0.00 N ATOM 193 CA GLN A 16 -5.741 11.377 5.318 1.00 0.00 C ATOM 194 C GLN A 16 -4.452 12.131 5.653 1.00 0.00 C ATOM 195 O GLN A 16 -4.486 13.146 6.345 1.00 0.00 O ATOM 196 CB GLN A 16 -5.860 10.098 6.151 1.00 0.00 C ATOM 197 CG GLN A 16 -5.951 10.422 7.642 1.00 0.00 C ATOM 198 CD GLN A 16 -6.075 9.143 8.474 1.00 0.00 C ATOM 199 OE1 GLN A 16 -6.159 8.041 7.958 1.00 0.00 O ATOM 200 NE2 GLN A 16 -6.082 9.352 9.787 1.00 0.00 N ATOM 0 H GLN A 16 -5.805 10.086 3.669 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.588 12.015 5.569 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -6.743 9.539 5.842 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.997 9.458 5.966 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.066 10.977 7.952 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -6.812 11.065 7.826 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.008 10.301 10.153 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.161 8.563 10.429 1.00 0.00 H new ATOM 207 N HIS A 17 -3.347 11.604 5.146 1.00 0.00 N ATOM 208 CA HIS A 17 -2.037 12.091 5.540 1.00 0.00 C ATOM 209 C HIS A 17 -1.026 11.804 4.428 1.00 0.00 C ATOM 210 O HIS A 17 -0.023 11.129 4.654 1.00 0.00 O ATOM 211 CB HIS A 17 -1.619 11.496 6.887 1.00 0.00 C ATOM 212 CG HIS A 17 -1.991 10.042 7.058 1.00 0.00 C ATOM 213 ND1 HIS A 17 -2.501 9.532 8.240 1.00 0.00 N ATOM 214 CD2 HIS A 17 -1.925 8.996 6.185 1.00 0.00 C ATOM 215 CE1 HIS A 17 -2.726 8.237 8.074 1.00 0.00 C ATOM 216 NE2 HIS A 17 -2.367 7.906 6.801 1.00 0.00 N ATOM 0 H HIS A 17 -3.333 10.844 4.466 1.00 0.00 H new ATOM 0 HA HIS A 17 -2.075 13.171 5.680 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.540 11.600 6.999 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.080 12.075 7.687 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.573 9.046 5.165 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -3.124 7.562 8.817 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -2.428 6.975 6.390 1.00 0.00 H new ATOM 223 N LYS A 18 -1.325 12.334 3.251 1.00 0.00 N ATOM 224 CA LYS A 18 -0.405 12.236 2.131 1.00 0.00 C ATOM 225 C LYS A 18 -0.686 13.370 1.143 1.00 0.00 C ATOM 226 O LYS A 18 -1.398 13.178 0.158 1.00 0.00 O ATOM 227 CB LYS A 18 -0.473 10.842 1.502 1.00 0.00 C ATOM 228 CG LYS A 18 0.875 10.127 1.607 1.00 0.00 C ATOM 229 CD LYS A 18 1.868 10.674 0.579 1.00 0.00 C ATOM 230 CE LYS A 18 1.663 10.015 -0.786 1.00 0.00 C ATOM 231 NZ LYS A 18 2.415 8.744 -0.867 1.00 0.00 N ATOM 0 H LYS A 18 -2.192 12.833 3.049 1.00 0.00 H new ATOM 0 HA LYS A 18 0.623 12.358 2.472 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.242 10.251 2.000 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.764 10.925 0.455 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.280 10.252 2.611 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.736 9.057 1.450 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.745 11.753 0.488 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.887 10.497 0.923 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.602 9.827 -0.950 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.993 10.690 -1.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.159 8.245 -1.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.436 8.944 -0.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.180 8.149 -0.047 1.00 0.00 H new ATOM 240 N ASN A 19 -0.114 14.527 1.442 1.00 0.00 N ATOM 241 CA ASN A 19 -0.373 15.717 0.649 1.00 0.00 C ATOM 242 C ASN A 19 0.408 15.630 -0.664 1.00 0.00 C ATOM 243 O ASN A 19 1.308 16.431 -0.908 1.00 0.00 O ATOM 244 CB ASN A 19 0.079 16.979 1.386 1.00 0.00 C ATOM 245 CG ASN A 19 -0.654 17.127 2.721 1.00 0.00 C ATOM 246 OD1 ASN A 19 -0.157 16.765 3.775 1.00 0.00 O ATOM 247 ND2 ASN A 19 -1.860 17.678 2.618 1.00 0.00 N ATOM 0 H ASN A 19 0.528 14.666 2.222 1.00 0.00 H new ATOM 0 HA ASN A 19 -1.446 15.772 0.464 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.154 16.937 1.560 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.109 17.854 0.765 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.429 17.820 3.453 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.216 17.959 1.704 1.00 0.00 H new ATOM 252 N CYS A 20 0.035 14.650 -1.473 1.00 0.00 N ATOM 253 CA CYS A 20 0.856 14.263 -2.608 1.00 0.00 C ATOM 254 C CYS A 20 0.098 13.205 -3.411 1.00 0.00 C ATOM 255 O CYS A 20 0.048 13.269 -4.638 1.00 0.00 O ATOM 256 CB CYS A 20 2.234 13.766 -2.166 1.00 0.00 C ATOM 257 SG CYS A 20 3.244 13.020 -3.497 1.00 0.00 S ATOM 0 H CYS A 20 -0.825 14.112 -1.365 1.00 0.00 H new ATOM 0 HA CYS A 20 1.041 15.132 -3.239 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.785 14.602 -1.736 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.102 13.030 -1.373 1.00 0.00 H new ATOM 261 N GLU A 21 -0.473 12.254 -2.686 1.00 0.00 N ATOM 262 CA GLU A 21 -1.618 11.515 -3.189 1.00 0.00 C ATOM 263 C GLU A 21 -1.202 10.623 -4.360 1.00 0.00 C ATOM 264 O GLU A 21 -1.846 10.628 -5.409 1.00 0.00 O ATOM 265 CB GLU A 21 -2.747 12.464 -3.597 1.00 0.00 C ATOM 266 CG GLU A 21 -4.076 11.716 -3.715 1.00 0.00 C ATOM 267 CD GLU A 21 -5.198 12.474 -3.001 1.00 0.00 C ATOM 268 OE1 GLU A 21 -6.071 13.056 -3.661 1.00 0.00 O ATOM 269 OE2 GLU A 21 -5.140 12.445 -1.712 1.00 0.00 O ATOM 0 H GLU A 21 -0.164 11.978 -1.754 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.994 10.878 -2.389 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.839 13.263 -2.861 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.505 12.935 -4.550 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.332 11.586 -4.767 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.976 10.719 -3.286 1.00 0.00 H new ATOM 275 N ASP A 22 -0.128 9.880 -4.142 1.00 0.00 N ATOM 276 CA ASP A 22 0.356 8.950 -5.151 1.00 0.00 C ATOM 277 C ASP A 22 0.969 7.730 -4.461 1.00 0.00 C ATOM 278 O ASP A 22 1.710 7.867 -3.490 1.00 0.00 O ATOM 279 CB ASP A 22 1.438 9.595 -6.019 1.00 0.00 C ATOM 280 CG ASP A 22 1.074 10.966 -6.594 1.00 0.00 C ATOM 281 OD1 ASP A 22 0.243 11.074 -7.508 1.00 0.00 O ATOM 282 OD2 ASP A 22 1.693 11.963 -6.059 1.00 0.00 O ATOM 0 H ASP A 22 0.421 9.902 -3.283 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.488 8.664 -5.779 1.00 0.00 H new ATOM 0 HB2 ASP A 22 2.346 9.696 -5.425 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.670 8.922 -6.844 1.00 0.00 H new ATOM 287 N ALA A 23 0.635 6.562 -4.990 1.00 0.00 N ATOM 288 CA ALA A 23 1.089 5.315 -4.398 1.00 0.00 C ATOM 289 C ALA A 23 2.413 4.902 -5.044 1.00 0.00 C ATOM 290 O ALA A 23 2.531 3.797 -5.573 1.00 0.00 O ATOM 291 CB ALA A 23 0.004 4.249 -4.559 1.00 0.00 C ATOM 0 H ALA A 23 0.055 6.453 -5.822 1.00 0.00 H new ATOM 0 HA ALA A 23 1.268 5.439 -3.330 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.344 3.313 -4.115 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.907 4.578 -4.058 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.200 4.095 -5.619 1.00 0.00 H new ATOM 297 N ASN A 24 3.376 5.809 -4.979 1.00 0.00 N ATOM 298 CA ASN A 24 4.696 5.542 -5.525 1.00 0.00 C ATOM 299 C ASN A 24 5.627 6.709 -5.192 1.00 0.00 C ATOM 300 O ASN A 24 6.721 6.505 -4.669 1.00 0.00 O ATOM 301 CB ASN A 24 4.642 5.399 -7.048 1.00 0.00 C ATOM 302 CG ASN A 24 3.529 6.264 -7.641 1.00 0.00 C ATOM 303 OD1 ASN A 24 3.635 7.476 -7.738 1.00 0.00 O ATOM 304 ND2 ASN A 24 2.459 5.577 -8.032 1.00 0.00 N ATOM 0 H ASN A 24 3.269 6.731 -4.556 1.00 0.00 H new ATOM 0 HA ASN A 24 5.061 4.613 -5.088 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.601 5.689 -7.478 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.476 4.355 -7.313 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.662 6.064 -8.442 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.436 4.563 -7.922 1.00 0.00 H new ATOM 309 N GLY A 25 5.159 7.907 -5.510 1.00 0.00 N ATOM 310 CA GLY A 25 5.865 9.115 -5.117 1.00 0.00 C ATOM 311 C GLY A 25 5.531 9.500 -3.675 1.00 0.00 C ATOM 312 O GLY A 25 4.477 9.134 -3.158 1.00 0.00 O ATOM 0 H GLY A 25 4.299 8.067 -6.035 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.939 8.961 -5.217 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.596 9.932 -5.787 1.00 0.00 H new ATOM 316 N CYS A 26 6.449 10.235 -3.066 1.00 0.00 N ATOM 317 CA CYS A 26 6.290 10.633 -1.677 1.00 0.00 C ATOM 318 C CYS A 26 6.084 9.371 -0.837 1.00 0.00 C ATOM 319 O CYS A 26 5.145 9.293 -0.046 1.00 0.00 O ATOM 320 CB CYS A 26 5.141 11.628 -1.502 1.00 0.00 C ATOM 321 SG CYS A 26 5.138 13.014 -2.698 1.00 0.00 S ATOM 0 H CYS A 26 7.306 10.566 -3.509 1.00 0.00 H new ATOM 0 HA CYS A 26 7.187 11.151 -1.339 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.197 11.090 -1.588 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.184 12.037 -0.493 1.00 0.00 H new ATOM 325 N ASP A 27 6.978 8.413 -1.037 1.00 0.00 N ATOM 326 CA ASP A 27 6.813 7.099 -0.439 1.00 0.00 C ATOM 327 C ASP A 27 7.297 7.140 1.012 1.00 0.00 C ATOM 328 O ASP A 27 8.273 6.478 1.363 1.00 0.00 O ATOM 329 CB ASP A 27 7.638 6.048 -1.183 1.00 0.00 C ATOM 330 CG ASP A 27 9.118 6.396 -1.364 1.00 0.00 C ATOM 331 OD1 ASP A 27 9.515 7.566 -1.266 1.00 0.00 O ATOM 332 OD2 ASP A 27 9.886 5.390 -1.617 1.00 0.00 O ATOM 0 H ASP A 27 7.819 8.521 -1.605 1.00 0.00 H new ATOM 0 HA ASP A 27 5.757 6.833 -0.494 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.566 5.103 -0.644 1.00 0.00 H new ATOM 0 HB3 ASP A 27 7.195 5.889 -2.166 1.00 0.00 H new ATOM 337 N THR A 28 6.593 7.923 1.816 1.00 0.00 N ATOM 338 CA THR A 28 7.016 8.165 3.185 1.00 0.00 C ATOM 339 C THR A 28 6.006 7.571 4.168 1.00 0.00 C ATOM 340 O THR A 28 6.354 6.717 4.982 1.00 0.00 O ATOM 341 CB THR A 28 7.221 9.671 3.358 1.00 0.00 C ATOM 342 OG1 THR A 28 8.411 9.947 2.624 1.00 0.00 O ATOM 343 CG2 THR A 28 7.573 10.053 4.797 1.00 0.00 C ATOM 0 H THR A 28 5.732 8.398 1.546 1.00 0.00 H new ATOM 0 HA THR A 28 7.962 7.668 3.401 1.00 0.00 H new ATOM 0 HB THR A 28 6.316 10.197 3.054 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.617 10.903 2.682 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.708 11.133 4.864 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.766 9.746 5.463 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.496 9.553 5.091 1.00 0.00 H new ATOM 351 N ILE A 29 4.774 8.049 4.061 1.00 0.00 N ATOM 352 CA ILE A 29 3.718 7.602 4.954 1.00 0.00 C ATOM 353 C ILE A 29 3.030 6.376 4.349 1.00 0.00 C ATOM 354 O ILE A 29 2.721 5.420 5.059 1.00 0.00 O ATOM 355 CB ILE A 29 2.760 8.752 5.268 1.00 0.00 C ATOM 356 CG1 ILE A 29 3.292 9.610 6.418 1.00 0.00 C ATOM 357 CG2 ILE A 29 1.350 8.230 5.548 1.00 0.00 C ATOM 358 CD1 ILE A 29 3.026 8.943 7.769 1.00 0.00 C ATOM 0 H ILE A 29 4.484 8.741 3.370 1.00 0.00 H new ATOM 0 HA ILE A 29 4.135 7.294 5.913 1.00 0.00 H new ATOM 0 HB ILE A 29 2.697 9.394 4.389 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.363 9.770 6.292 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.818 10.591 6.393 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.689 9.068 5.768 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.979 7.696 4.673 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.375 7.554 6.402 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.414 9.574 8.569 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.953 8.807 7.903 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.521 7.973 7.799 1.00 0.00 H new ATOM 368 N ILE A 30 2.810 6.445 3.044 1.00 0.00 N ATOM 369 CA ILE A 30 2.185 5.343 2.332 1.00 0.00 C ATOM 370 C ILE A 30 3.064 4.097 2.455 1.00 0.00 C ATOM 371 O ILE A 30 2.593 2.978 2.259 1.00 0.00 O ATOM 372 CB ILE A 30 1.882 5.742 0.887 1.00 0.00 C ATOM 373 CG1 ILE A 30 0.875 4.781 0.251 1.00 0.00 C ATOM 374 CG2 ILE A 30 3.169 5.849 0.066 1.00 0.00 C ATOM 375 CD1 ILE A 30 -0.080 5.526 -0.682 1.00 0.00 C ATOM 0 H ILE A 30 3.053 7.246 2.462 1.00 0.00 H new ATOM 0 HA ILE A 30 1.222 5.098 2.779 1.00 0.00 H new ATOM 0 HB ILE A 30 1.422 6.730 0.896 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.406 4.009 -0.307 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.306 4.276 1.032 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.925 6.134 -0.957 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.820 6.603 0.507 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.680 4.886 0.063 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.785 4.820 -1.121 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.627 6.280 -0.116 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.490 6.010 -1.475 1.00 0.00 H new ATOM 385 N GLU A 31 4.328 4.332 2.779 1.00 0.00 N ATOM 386 CA GLU A 31 5.264 3.241 2.985 1.00 0.00 C ATOM 387 C GLU A 31 4.668 2.205 3.941 1.00 0.00 C ATOM 388 O GLU A 31 4.806 1.003 3.723 1.00 0.00 O ATOM 389 CB GLU A 31 6.606 3.760 3.505 1.00 0.00 C ATOM 390 CG GLU A 31 7.607 2.616 3.676 1.00 0.00 C ATOM 391 CD GLU A 31 8.984 3.148 4.076 1.00 0.00 C ATOM 392 OE1 GLU A 31 9.338 3.123 5.265 1.00 0.00 O ATOM 393 OE2 GLU A 31 9.699 3.599 3.102 1.00 0.00 O ATOM 0 H GLU A 31 4.725 5.263 2.904 1.00 0.00 H new ATOM 0 HA GLU A 31 5.447 2.758 2.025 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.008 4.499 2.812 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.459 4.265 4.460 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.246 1.923 4.436 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.686 2.055 2.745 1.00 0.00 H new ATOM 399 N GLU A 32 4.020 2.711 4.980 1.00 0.00 N ATOM 400 CA GLU A 32 3.467 1.846 6.010 1.00 0.00 C ATOM 401 C GLU A 32 2.107 1.301 5.571 1.00 0.00 C ATOM 402 O GLU A 32 1.857 0.100 5.660 1.00 0.00 O ATOM 403 CB GLU A 32 3.357 2.585 7.344 1.00 0.00 C ATOM 404 CG GLU A 32 2.922 1.635 8.463 1.00 0.00 C ATOM 405 CD GLU A 32 2.918 2.347 9.816 1.00 0.00 C ATOM 406 OE1 GLU A 32 3.885 2.227 10.583 1.00 0.00 O ATOM 407 OE2 GLU A 32 1.862 3.047 10.061 1.00 0.00 O ATOM 0 H GLU A 32 3.865 3.708 5.131 1.00 0.00 H new ATOM 0 HA GLU A 32 4.144 1.004 6.153 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.318 3.033 7.596 1.00 0.00 H new ATOM 0 HB3 GLU A 32 2.639 3.400 7.254 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.926 1.247 8.249 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.596 0.779 8.501 1.00 0.00 H new ATOM 413 N CYS A 33 1.263 2.210 5.105 1.00 0.00 N ATOM 414 CA CYS A 33 -0.108 1.861 4.777 1.00 0.00 C ATOM 415 C CYS A 33 -0.083 0.787 3.687 1.00 0.00 C ATOM 416 O CYS A 33 -0.918 -0.116 3.680 1.00 0.00 O ATOM 417 CB CYS A 33 -0.919 3.086 4.351 1.00 0.00 C ATOM 418 SG CYS A 33 -1.387 4.209 5.718 1.00 0.00 S ATOM 0 H CYS A 33 1.503 3.189 4.947 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.606 1.468 5.663 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.342 3.650 3.618 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.826 2.748 3.851 1.00 0.00 H new ATOM 422 N LYS A 34 0.886 0.920 2.792 1.00 0.00 N ATOM 423 CA LYS A 34 0.926 0.086 1.603 1.00 0.00 C ATOM 424 C LYS A 34 1.237 -1.356 2.008 1.00 0.00 C ATOM 425 O LYS A 34 0.343 -2.200 2.050 1.00 0.00 O ATOM 426 CB LYS A 34 1.905 0.662 0.578 1.00 0.00 C ATOM 427 CG LYS A 34 1.927 -0.187 -0.695 1.00 0.00 C ATOM 428 CD LYS A 34 3.256 -0.026 -1.438 1.00 0.00 C ATOM 429 CE LYS A 34 3.474 1.429 -1.861 1.00 0.00 C ATOM 430 NZ LYS A 34 2.366 1.888 -2.728 1.00 0.00 N ATOM 0 H LYS A 34 1.649 1.593 2.867 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.046 0.077 1.110 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.620 1.685 0.332 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.905 0.704 1.009 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.773 -1.236 -0.440 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.104 0.106 -1.347 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.077 -0.349 -0.797 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.266 -0.670 -2.318 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.540 2.065 -0.978 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.421 1.522 -2.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.586 2.833 -3.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.245 1.223 -3.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.487 1.931 -2.174 1.00 0.00 H new ATOM 439 N THR A 35 2.508 -1.596 2.297 1.00 0.00 N ATOM 440 CA THR A 35 3.037 -2.949 2.283 1.00 0.00 C ATOM 441 C THR A 35 2.313 -3.815 3.317 1.00 0.00 C ATOM 442 O THR A 35 2.297 -5.038 3.205 1.00 0.00 O ATOM 443 CB THR A 35 4.548 -2.868 2.508 1.00 0.00 C ATOM 444 OG1 THR A 35 5.047 -2.281 1.311 1.00 0.00 O ATOM 445 CG2 THR A 35 5.208 -4.248 2.551 1.00 0.00 C ATOM 0 H THR A 35 3.187 -0.875 2.542 1.00 0.00 H new ATOM 0 HA THR A 35 2.863 -3.432 1.322 1.00 0.00 H new ATOM 0 HB THR A 35 4.748 -2.341 3.441 1.00 0.00 H new ATOM 0 HG1 THR A 35 6.021 -2.190 1.373 1.00 0.00 H new ATOM 0 HG21 THR A 35 6.280 -4.134 2.713 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.778 -4.832 3.365 1.00 0.00 H new ATOM 0 HG23 THR A 35 5.037 -4.763 1.606 1.00 0.00 H new ATOM 453 N SER A 36 1.732 -3.143 4.301 1.00 0.00 N ATOM 454 CA SER A 36 0.964 -3.831 5.324 1.00 0.00 C ATOM 455 C SER A 36 -0.020 -4.805 4.674 1.00 0.00 C ATOM 456 O SER A 36 0.104 -6.018 4.837 1.00 0.00 O ATOM 457 CB SER A 36 0.217 -2.835 6.214 1.00 0.00 C ATOM 458 OG SER A 36 1.092 -2.159 7.112 1.00 0.00 O ATOM 0 H SER A 36 1.778 -2.130 4.411 1.00 0.00 H new ATOM 0 HA SER A 36 1.656 -4.391 5.953 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.296 -2.104 5.589 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.550 -3.361 6.783 1.00 0.00 H new ATOM 0 HG SER A 36 1.423 -1.339 6.691 1.00 0.00 H new ATOM 463 N MET A 37 -0.974 -4.238 3.952 1.00 0.00 N ATOM 464 CA MET A 37 -2.109 -5.010 3.473 1.00 0.00 C ATOM 465 C MET A 37 -1.957 -5.345 1.989 1.00 0.00 C ATOM 466 O MET A 37 -2.715 -6.150 1.450 1.00 0.00 O ATOM 467 CB MET A 37 -3.396 -4.211 3.688 1.00 0.00 C ATOM 468 CG MET A 37 -3.677 -4.012 5.178 1.00 0.00 C ATOM 469 SD MET A 37 -4.118 -5.569 5.929 1.00 0.00 S ATOM 470 CE MET A 37 -4.178 -5.080 7.645 1.00 0.00 C ATOM 0 H MET A 37 -0.985 -3.253 3.687 1.00 0.00 H new ATOM 0 HA MET A 37 -2.153 -5.944 4.033 1.00 0.00 H new ATOM 0 HB2 MET A 37 -3.312 -3.241 3.198 1.00 0.00 H new ATOM 0 HB3 MET A 37 -4.233 -4.732 3.223 1.00 0.00 H new ATOM 0 HG2 MET A 37 -2.797 -3.598 5.670 1.00 0.00 H new ATOM 0 HG3 MET A 37 -4.485 -3.293 5.311 1.00 0.00 H new ATOM 0 HE1 MET A 37 -4.442 -5.941 8.260 1.00 0.00 H new ATOM 0 HE2 MET A 37 -3.202 -4.702 7.950 1.00 0.00 H new ATOM 0 HE3 MET A 37 -4.927 -4.298 7.775 1.00 0.00 H new ATOM 478 N VAL A 38 -0.972 -4.711 1.370 1.00 0.00 N ATOM 479 CA VAL A 38 -0.746 -4.889 -0.055 1.00 0.00 C ATOM 480 C VAL A 38 0.007 -6.201 -0.287 1.00 0.00 C ATOM 481 O VAL A 38 0.243 -6.591 -1.429 1.00 0.00 O ATOM 482 CB VAL A 38 -0.015 -3.672 -0.625 1.00 0.00 C ATOM 483 CG1 VAL A 38 0.699 -4.023 -1.932 1.00 0.00 C ATOM 484 CG2 VAL A 38 -0.977 -2.499 -0.824 1.00 0.00 C ATOM 0 H VAL A 38 -0.321 -4.073 1.829 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.695 -4.960 -0.586 1.00 0.00 H new ATOM 0 HB VAL A 38 0.741 -3.367 0.098 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.210 -3.140 -2.316 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.427 -4.813 -1.748 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.031 -4.366 -2.665 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.432 -1.647 -1.230 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -1.766 -2.789 -1.518 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -1.419 -2.224 0.134 1.00 0.00 H new ATOM 494 N GLU A 39 0.363 -6.845 0.814 1.00 0.00 N ATOM 495 CA GLU A 39 0.919 -8.186 0.751 1.00 0.00 C ATOM 496 C GLU A 39 0.215 -9.001 -0.337 1.00 0.00 C ATOM 497 O GLU A 39 0.864 -9.532 -1.236 1.00 0.00 O ATOM 498 CB GLU A 39 0.822 -8.885 2.108 1.00 0.00 C ATOM 499 CG GLU A 39 1.859 -8.328 3.086 1.00 0.00 C ATOM 500 CD GLU A 39 3.274 -8.459 2.518 1.00 0.00 C ATOM 501 OE1 GLU A 39 3.844 -9.561 2.522 1.00 0.00 O ATOM 502 OE2 GLU A 39 3.781 -7.365 2.060 1.00 0.00 O ATOM 0 H GLU A 39 0.277 -6.463 1.756 1.00 0.00 H new ATOM 0 HA GLU A 39 1.976 -8.108 0.495 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.179 -8.752 2.519 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.975 -9.957 1.981 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.642 -7.280 3.294 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.793 -8.861 4.034 1.00 0.00 H new ATOM 508 N ARG A 40 -1.102 -9.074 -0.216 1.00 0.00 N ATOM 509 CA ARG A 40 -1.888 -9.924 -1.096 1.00 0.00 C ATOM 510 C ARG A 40 -2.250 -9.171 -2.377 1.00 0.00 C ATOM 511 O ARG A 40 -2.638 -9.781 -3.372 1.00 0.00 O ATOM 512 CB ARG A 40 -3.171 -10.393 -0.407 1.00 0.00 C ATOM 513 CG ARG A 40 -4.218 -9.277 -0.382 1.00 0.00 C ATOM 514 CD ARG A 40 -5.413 -9.667 0.491 1.00 0.00 C ATOM 515 NE ARG A 40 -6.512 -8.692 0.309 1.00 0.00 N ATOM 516 CZ ARG A 40 -6.608 -7.526 0.982 1.00 0.00 C ATOM 517 NH1 ARG A 40 -5.611 -7.121 1.796 1.00 0.00 N ATOM 518 NH2 ARG A 40 -7.692 -6.788 0.832 1.00 0.00 N ATOM 0 H ARG A 40 -1.645 -8.559 0.477 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.283 -10.796 -1.343 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.572 -11.262 -0.929 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.947 -10.709 0.612 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.768 -8.360 -0.001 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.557 -9.068 -1.397 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.756 -10.667 0.227 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.114 -9.699 1.539 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.242 -8.915 -0.367 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -4.777 -7.697 1.906 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -5.692 -6.238 2.301 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -8.441 -7.102 0.215 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.781 -5.904 1.333 1.00 0.00 H new ATOM 528 N CYS A 41 -2.112 -7.855 -2.311 1.00 0.00 N ATOM 529 CA CYS A 41 -2.468 -7.007 -3.437 1.00 0.00 C ATOM 530 C CYS A 41 -1.202 -6.730 -4.250 1.00 0.00 C ATOM 531 O CYS A 41 -1.221 -5.928 -5.182 1.00 0.00 O ATOM 532 CB CYS A 41 -3.147 -5.714 -2.978 1.00 0.00 C ATOM 533 SG CYS A 41 -4.241 -5.896 -1.523 1.00 0.00 S ATOM 0 H CYS A 41 -1.759 -7.355 -1.495 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.196 -7.519 -4.066 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.377 -4.978 -2.746 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.731 -5.313 -3.806 1.00 0.00 H new ATOM 537 N GLN A 42 -0.131 -7.409 -3.866 1.00 0.00 N ATOM 538 CA GLN A 42 1.145 -7.236 -4.539 1.00 0.00 C ATOM 539 C GLN A 42 0.976 -7.399 -6.051 1.00 0.00 C ATOM 540 O GLN A 42 1.655 -6.733 -6.831 1.00 0.00 O ATOM 541 CB GLN A 42 2.189 -8.214 -3.996 1.00 0.00 C ATOM 542 CG GLN A 42 3.503 -8.099 -4.769 1.00 0.00 C ATOM 543 CD GLN A 42 4.631 -8.842 -4.049 1.00 0.00 C ATOM 544 OE1 GLN A 42 4.408 -9.736 -3.250 1.00 0.00 O ATOM 545 NE2 GLN A 42 5.850 -8.424 -4.377 1.00 0.00 N ATOM 0 H GLN A 42 -0.121 -8.080 -3.098 1.00 0.00 H new ATOM 0 HA GLN A 42 1.503 -6.226 -4.340 1.00 0.00 H new ATOM 0 HB2 GLN A 42 2.366 -8.013 -2.939 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.809 -9.233 -4.067 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.376 -8.507 -5.772 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.770 -7.049 -4.884 1.00 0.00 H new ATOM 0 HE21 GLN A 42 5.966 -7.670 -5.054 1.00 0.00 H new ATOM 0 HE22 GLN A 42 6.669 -8.858 -3.952 1.00 0.00 H new ATOM 552 N ASN A 43 0.066 -8.290 -6.419 1.00 0.00 N ATOM 553 CA ASN A 43 -0.198 -8.553 -7.823 1.00 0.00 C ATOM 554 C ASN A 43 -0.459 -7.230 -8.545 1.00 0.00 C ATOM 555 O ASN A 43 0.071 -6.996 -9.630 1.00 0.00 O ATOM 556 CB ASN A 43 -1.435 -9.437 -7.994 1.00 0.00 C ATOM 557 CG ASN A 43 -1.633 -9.823 -9.462 1.00 0.00 C ATOM 558 OD1 ASN A 43 -2.416 -9.231 -10.186 1.00 0.00 O ATOM 559 ND2 ASN A 43 -0.882 -10.847 -9.858 1.00 0.00 N ATOM 0 H ASN A 43 -0.497 -8.838 -5.769 1.00 0.00 H new ATOM 0 HA ASN A 43 0.670 -9.063 -8.240 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.330 -10.337 -7.388 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.317 -8.909 -7.631 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.942 -11.181 -10.820 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.246 -11.298 -9.200 1.00 0.00 H new ATOM 564 N GLN A 44 -1.276 -6.400 -7.915 1.00 0.00 N ATOM 565 CA GLN A 44 -1.785 -5.207 -8.571 1.00 0.00 C ATOM 566 C GLN A 44 -0.864 -4.017 -8.297 1.00 0.00 C ATOM 567 O GLN A 44 -0.625 -3.195 -9.180 1.00 0.00 O ATOM 568 CB GLN A 44 -3.218 -4.905 -8.127 1.00 0.00 C ATOM 569 CG GLN A 44 -3.811 -3.750 -8.937 1.00 0.00 C ATOM 570 CD GLN A 44 -3.860 -4.095 -10.427 1.00 0.00 C ATOM 571 OE1 GLN A 44 -4.747 -4.785 -10.901 1.00 0.00 O ATOM 572 NE2 GLN A 44 -2.862 -3.576 -11.136 1.00 0.00 N ATOM 0 H GLN A 44 -1.599 -6.530 -6.956 1.00 0.00 H new ATOM 0 HA GLN A 44 -1.804 -5.387 -9.646 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.836 -5.795 -8.250 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.229 -4.653 -7.067 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -4.816 -3.527 -8.578 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.213 -2.851 -8.787 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.152 -3.007 -10.676 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -2.807 -3.747 -12.140 1.00 0.00 H new ATOM 579 N GLU A 45 -0.370 -3.962 -7.068 1.00 0.00 N ATOM 580 CA GLU A 45 0.423 -2.826 -6.631 1.00 0.00 C ATOM 581 C GLU A 45 1.846 -2.928 -7.185 1.00 0.00 C ATOM 582 O GLU A 45 2.510 -1.912 -7.388 1.00 0.00 O ATOM 583 CB GLU A 45 0.435 -2.721 -5.105 1.00 0.00 C ATOM 584 CG GLU A 45 0.691 -1.281 -4.655 1.00 0.00 C ATOM 585 CD GLU A 45 2.164 -0.907 -4.826 1.00 0.00 C ATOM 586 OE1 GLU A 45 2.477 0.242 -5.171 1.00 0.00 O ATOM 587 OE2 GLU A 45 3.000 -1.860 -4.586 1.00 0.00 O ATOM 0 H GLU A 45 -0.504 -4.686 -6.362 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.034 -1.917 -7.021 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.519 -3.066 -4.706 1.00 0.00 H new ATOM 0 HB3 GLU A 45 1.206 -3.375 -4.698 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.069 -0.599 -5.235 1.00 0.00 H new ATOM 0 HG3 GLU A 45 0.402 -1.166 -3.610 1.00 0.00 H new ATOM 593 N PHE A 46 2.271 -4.161 -7.413 1.00 0.00 N ATOM 594 CA PHE A 46 3.686 -4.446 -7.579 1.00 0.00 C ATOM 595 C PHE A 46 4.498 -3.901 -6.403 1.00 0.00 C ATOM 596 O PHE A 46 5.397 -3.083 -6.590 1.00 0.00 O ATOM 597 CB PHE A 46 4.136 -3.744 -8.862 1.00 0.00 C ATOM 598 CG PHE A 46 5.467 -4.253 -9.417 1.00 0.00 C ATOM 599 CD1 PHE A 46 5.551 -5.504 -9.943 1.00 0.00 C ATOM 600 CD2 PHE A 46 6.568 -3.455 -9.384 1.00 0.00 C ATOM 601 CE1 PHE A 46 6.786 -5.977 -10.458 1.00 0.00 C ATOM 602 CE2 PHE A 46 7.803 -3.928 -9.899 1.00 0.00 C ATOM 603 CZ PHE A 46 7.887 -5.179 -10.425 1.00 0.00 C ATOM 0 H PHE A 46 1.660 -4.975 -7.487 1.00 0.00 H new ATOM 0 HA PHE A 46 3.845 -5.523 -7.627 1.00 0.00 H new ATOM 0 HB2 PHE A 46 3.365 -3.870 -9.622 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.220 -2.675 -8.668 1.00 0.00 H new ATOM 0 HD1 PHE A 46 4.677 -6.138 -9.969 1.00 0.00 H new ATOM 0 HD2 PHE A 46 6.502 -2.461 -8.966 1.00 0.00 H new ATOM 0 HE1 PHE A 46 6.852 -6.971 -10.876 1.00 0.00 H new ATOM 0 HE2 PHE A 46 8.677 -3.294 -9.873 1.00 0.00 H new ATOM 0 HZ PHE A 46 8.827 -5.539 -10.816 1.00 0.00 H new ATOM 612 N GLU A 47 4.152 -4.378 -5.216 1.00 0.00 N ATOM 613 CA GLU A 47 5.081 -4.349 -4.098 1.00 0.00 C ATOM 614 C GLU A 47 6.431 -4.933 -4.518 1.00 0.00 C ATOM 615 O GLU A 47 6.486 -5.925 -5.242 1.00 0.00 O ATOM 616 CB GLU A 47 4.510 -5.099 -2.893 1.00 0.00 C ATOM 617 CG GLU A 47 4.979 -4.465 -1.582 1.00 0.00 C ATOM 618 CD GLU A 47 6.456 -4.768 -1.324 1.00 0.00 C ATOM 619 OE1 GLU A 47 6.868 -5.936 -1.378 1.00 0.00 O ATOM 620 OE2 GLU A 47 7.186 -3.737 -1.061 1.00 0.00 O ATOM 0 H GLU A 47 3.242 -4.787 -5.004 1.00 0.00 H new ATOM 0 HA GLU A 47 5.232 -3.311 -3.800 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.421 -5.090 -2.937 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.822 -6.143 -2.929 1.00 0.00 H new ATOM 0 HG2 GLU A 47 4.827 -3.386 -1.621 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.377 -4.842 -0.756 1.00 0.00 H new