USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 343 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 Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.603 K(o=-0.6,f=-1.6) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.191 X(o=-0.19,f=-0.013) USER MOD Single : A 19 LYS NZ :NH3+ -163:sc= 0.344 (180deg=0.245) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.35 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= -0.224 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.0344 X(o=-0.034,f=-0.51) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -11.522 -1.721 -5.414 1.00 0.00 N ATOM 2 CA THR A 6 -10.678 -0.768 -6.181 1.00 0.00 C ATOM 3 C THR A 6 -9.602 -0.147 -5.296 1.00 0.00 C ATOM 4 O THR A 6 -9.903 0.445 -4.260 1.00 0.00 O ATOM 5 CB THR A 6 -11.577 0.324 -6.762 1.00 0.00 C ATOM 6 OG1 THR A 6 -10.823 1.230 -7.548 1.00 0.00 O ATOM 7 CG2 THR A 6 -12.302 1.128 -5.705 1.00 0.00 C ATOM 0 HA THR A 6 -10.173 -1.306 -6.984 1.00 0.00 H new ATOM 0 HB THR A 6 -12.316 -0.203 -7.366 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.416 1.920 -7.912 1.00 0.00 H new ATOM 0 HG21 THR A 6 -12.922 1.885 -6.185 1.00 0.00 H new ATOM 0 HG22 THR A 6 -12.933 0.465 -5.112 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.575 1.614 -5.055 1.00 0.00 H new ATOM 15 N CYS A 7 -8.347 -0.288 -5.711 1.00 0.00 N ATOM 16 CA CYS A 7 -7.224 0.259 -4.956 1.00 0.00 C ATOM 17 C CYS A 7 -7.114 -0.402 -3.590 1.00 0.00 C ATOM 18 O CYS A 7 -8.097 -0.528 -2.860 1.00 0.00 O ATOM 19 CB CYS A 7 -7.372 1.773 -4.798 1.00 0.00 C ATOM 20 SG CYS A 7 -6.401 2.744 -5.997 1.00 0.00 S ATOM 0 H CYS A 7 -8.082 -0.776 -6.566 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.310 0.051 -5.513 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.425 2.037 -4.900 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.069 2.054 -3.789 1.00 0.00 H new ATOM 25 N ILE A 8 -5.903 -0.831 -3.261 1.00 0.00 N ATOM 26 CA ILE A 8 -5.633 -1.489 -2.000 1.00 0.00 C ATOM 27 C ILE A 8 -5.498 -0.474 -0.864 1.00 0.00 C ATOM 28 O ILE A 8 -5.332 0.722 -1.102 1.00 0.00 O ATOM 29 CB ILE A 8 -4.347 -2.341 -2.121 1.00 0.00 C ATOM 30 CG1 ILE A 8 -4.629 -3.786 -1.726 1.00 0.00 C ATOM 31 CG2 ILE A 8 -3.208 -1.760 -1.291 1.00 0.00 C ATOM 32 CD1 ILE A 8 -4.359 -4.775 -2.838 1.00 0.00 C ATOM 0 H ILE A 8 -5.085 -0.731 -3.862 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.474 -2.140 -1.763 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.029 -2.322 -3.163 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.017 -4.045 -0.862 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.670 -3.874 -1.416 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.322 -2.385 -1.401 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.985 -0.750 -1.636 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.502 -1.728 -0.242 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.580 -5.784 -2.489 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.991 -4.540 -3.695 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.311 -4.714 -3.132 1.00 0.00 H new ATOM 44 N GLY A 9 -5.570 -0.964 0.370 1.00 0.00 N ATOM 45 CA GLY A 9 -5.455 -0.090 1.524 1.00 0.00 C ATOM 46 C GLY A 9 -4.170 -0.316 2.298 1.00 0.00 C ATOM 47 O GLY A 9 -3.117 0.204 1.929 1.00 0.00 O ATOM 0 H GLY A 9 -5.706 -1.950 0.591 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.500 0.948 1.195 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.307 -0.252 2.185 1.00 0.00 H new ATOM 51 N HIS A 10 -4.257 -1.093 3.372 1.00 0.00 N ATOM 52 CA HIS A 10 -3.092 -1.387 4.199 1.00 0.00 C ATOM 53 C HIS A 10 -3.098 -2.842 4.654 1.00 0.00 C ATOM 54 O HIS A 10 -4.074 -3.318 5.234 1.00 0.00 O ATOM 55 CB HIS A 10 -3.059 -0.460 5.415 1.00 0.00 C ATOM 56 CG HIS A 10 -4.262 -0.588 6.297 1.00 0.00 C ATOM 57 ND1 HIS A 10 -5.550 -0.387 5.847 1.00 0.00 N ATOM 58 CD2 HIS A 10 -4.369 -0.901 7.610 1.00 0.00 C ATOM 59 CE1 HIS A 10 -6.397 -0.568 6.845 1.00 0.00 C ATOM 60 NE2 HIS A 10 -5.705 -0.882 7.925 1.00 0.00 N ATOM 0 H HIS A 10 -5.122 -1.531 3.690 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.199 -1.219 3.597 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.165 -0.674 6.001 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.977 0.572 5.073 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.555 -1.124 8.284 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.471 -0.475 6.787 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.100 -1.079 8.845 1.00 0.00 H new ATOM 69 N TYR A 11 -2.002 -3.546 4.386 1.00 0.00 N ATOM 70 CA TYR A 11 -1.881 -4.948 4.766 1.00 0.00 C ATOM 71 C TYR A 11 -2.994 -5.779 4.137 1.00 0.00 C ATOM 72 O TYR A 11 -3.698 -6.519 4.825 1.00 0.00 O ATOM 73 CB TYR A 11 -1.913 -5.089 6.288 1.00 0.00 C ATOM 74 CG TYR A 11 -0.682 -4.535 6.968 1.00 0.00 C ATOM 75 CD1 TYR A 11 -0.481 -3.164 7.069 1.00 0.00 C ATOM 76 CD2 TYR A 11 0.276 -5.381 7.509 1.00 0.00 C ATOM 77 CE1 TYR A 11 0.643 -2.652 7.688 1.00 0.00 C ATOM 78 CE2 TYR A 11 1.404 -4.877 8.131 1.00 0.00 C ATOM 79 CZ TYR A 11 1.582 -3.512 8.218 1.00 0.00 C ATOM 80 OH TYR A 11 2.703 -3.006 8.836 1.00 0.00 O ATOM 0 H TYR A 11 -1.185 -3.167 3.907 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.925 -5.320 4.397 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.794 -4.577 6.675 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.018 -6.143 6.546 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.215 -2.488 6.657 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.139 -6.450 7.443 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.786 -1.584 7.757 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.141 -5.548 8.546 1.00 0.00 H new ATOM 0 HH TYR A 11 3.262 -3.745 9.155 1.00 0.00 H new ATOM 90 N GLN A 12 -3.147 -5.649 2.824 1.00 0.00 N ATOM 91 CA GLN A 12 -4.175 -6.387 2.099 1.00 0.00 C ATOM 92 C GLN A 12 -3.617 -7.698 1.557 1.00 0.00 C ATOM 93 O GLN A 12 -2.410 -7.835 1.363 1.00 0.00 O ATOM 94 CB GLN A 12 -4.728 -5.539 0.953 1.00 0.00 C ATOM 95 CG GLN A 12 -6.223 -5.710 0.735 1.00 0.00 C ATOM 96 CD GLN A 12 -7.045 -4.727 1.546 1.00 0.00 C ATOM 97 OE1 GLN A 12 -7.008 -4.734 2.776 1.00 0.00 O ATOM 98 NE2 GLN A 12 -7.798 -3.875 0.857 1.00 0.00 N ATOM 0 H GLN A 12 -2.573 -5.040 2.240 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.984 -6.616 2.793 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.517 -4.489 1.155 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.203 -5.799 0.034 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.449 -5.581 -0.323 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.512 -6.727 1.002 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.798 -3.904 -0.163 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.375 -3.192 1.348 1.00 0.00 H new ATOM 107 N LYS A 13 -4.503 -8.659 1.315 1.00 0.00 N ATOM 108 CA LYS A 13 -4.095 -9.959 0.797 1.00 0.00 C ATOM 109 C LYS A 13 -3.860 -9.898 -0.710 1.00 0.00 C ATOM 110 O LYS A 13 -4.755 -9.536 -1.473 1.00 0.00 O ATOM 111 CB LYS A 13 -5.155 -11.015 1.119 1.00 0.00 C ATOM 112 CG LYS A 13 -4.862 -11.803 2.387 1.00 0.00 C ATOM 113 CD LYS A 13 -4.727 -13.292 2.104 1.00 0.00 C ATOM 114 CE LYS A 13 -3.561 -13.903 2.866 1.00 0.00 C ATOM 115 NZ LYS A 13 -3.936 -15.188 3.519 1.00 0.00 N ATOM 0 H LYS A 13 -5.507 -8.562 1.469 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.158 -10.236 1.280 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.124 -10.526 1.220 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.233 -11.707 0.281 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.942 -11.434 2.841 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.662 -11.641 3.110 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.650 -13.801 2.381 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.586 -13.448 1.035 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.729 -14.073 2.182 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.213 -13.199 3.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.114 -15.572 4.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.713 -15.022 4.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.244 -15.868 2.795 1.00 0.00 H new ATOM 129 N CYS A 14 -2.651 -10.258 -1.129 1.00 0.00 N ATOM 130 CA CYS A 14 -2.297 -10.247 -2.544 1.00 0.00 C ATOM 131 C CYS A 14 -2.778 -11.520 -3.232 1.00 0.00 C ATOM 132 O CYS A 14 -3.475 -11.465 -4.245 1.00 0.00 O ATOM 133 CB CYS A 14 -0.783 -10.104 -2.713 1.00 0.00 C ATOM 134 SG CYS A 14 -0.210 -8.381 -2.868 1.00 0.00 S ATOM 0 H CYS A 14 -1.900 -10.561 -0.509 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.789 -9.393 -3.010 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.288 -10.565 -1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.473 -10.659 -3.598 1.00 0.00 H new ATOM 139 N VAL A 15 -2.398 -12.666 -2.676 1.00 0.00 N ATOM 140 CA VAL A 15 -2.789 -13.955 -3.234 1.00 0.00 C ATOM 141 C VAL A 15 -4.307 -14.096 -3.282 1.00 0.00 C ATOM 142 O VAL A 15 -5.003 -13.760 -2.324 1.00 0.00 O ATOM 143 CB VAL A 15 -2.204 -15.122 -2.418 1.00 0.00 C ATOM 144 CG1 VAL A 15 -2.432 -16.443 -3.134 1.00 0.00 C ATOM 145 CG2 VAL A 15 -0.721 -14.900 -2.154 1.00 0.00 C ATOM 0 H VAL A 15 -1.819 -12.728 -1.839 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.390 -13.994 -4.248 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.719 -15.162 -1.458 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.011 -17.255 -2.541 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.502 -16.606 -3.265 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.947 -16.417 -4.110 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.325 -15.735 -1.576 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.189 -14.831 -3.103 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.586 -13.975 -1.594 1.00 0.00 H new ATOM 155 N ASN A 16 -4.813 -14.595 -4.405 1.00 0.00 N ATOM 156 CA ASN A 16 -6.250 -14.782 -4.579 1.00 0.00 C ATOM 157 C ASN A 16 -6.989 -13.452 -4.458 1.00 0.00 C ATOM 158 O ASN A 16 -8.131 -13.407 -4.002 1.00 0.00 O ATOM 159 CB ASN A 16 -6.786 -15.772 -3.544 1.00 0.00 C ATOM 160 CG ASN A 16 -6.514 -17.214 -3.928 1.00 0.00 C ATOM 161 OD1 ASN A 16 -5.903 -17.965 -3.168 1.00 0.00 O ATOM 162 ND2 ASN A 16 -6.966 -17.606 -5.112 1.00 0.00 N ATOM 0 H ASN A 16 -4.250 -14.877 -5.208 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.421 -15.184 -5.578 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.330 -15.564 -2.576 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.860 -15.626 -3.428 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.812 -18.565 -5.425 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.468 -16.949 -5.709 1.00 0.00 H new ATOM 169 N ALA A 17 -6.331 -12.375 -4.870 1.00 0.00 N ATOM 170 CA ALA A 17 -6.925 -11.046 -4.809 1.00 0.00 C ATOM 171 C ALA A 17 -6.284 -10.109 -5.826 1.00 0.00 C ATOM 172 O ALA A 17 -5.279 -9.459 -5.539 1.00 0.00 O ATOM 173 CB ALA A 17 -6.792 -10.475 -3.405 1.00 0.00 C ATOM 0 H ALA A 17 -5.385 -12.397 -5.250 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.983 -11.136 -5.056 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.240 -9.482 -3.372 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.304 -11.127 -2.697 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.737 -10.407 -3.138 1.00 0.00 H new ATOM 179 N ASP A 18 -6.873 -10.044 -7.015 1.00 0.00 N ATOM 180 CA ASP A 18 -6.359 -9.184 -8.076 1.00 0.00 C ATOM 181 C ASP A 18 -6.727 -7.727 -7.820 1.00 0.00 C ATOM 182 O ASP A 18 -7.722 -7.227 -8.344 1.00 0.00 O ATOM 183 CB ASP A 18 -6.906 -9.630 -9.433 1.00 0.00 C ATOM 184 CG ASP A 18 -5.951 -9.326 -10.570 1.00 0.00 C ATOM 185 OD1 ASP A 18 -5.291 -8.267 -10.524 1.00 0.00 O ATOM 186 OD2 ASP A 18 -5.862 -10.148 -11.506 1.00 0.00 O ATOM 0 H ASP A 18 -7.706 -10.576 -7.269 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.272 -9.270 -8.085 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -7.106 -10.701 -9.407 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -7.858 -9.133 -9.619 1.00 0.00 H new ATOM 191 N LYS A 19 -5.918 -7.051 -7.011 1.00 0.00 N ATOM 192 CA LYS A 19 -6.159 -5.650 -6.686 1.00 0.00 C ATOM 193 C LYS A 19 -4.843 -4.875 -6.607 1.00 0.00 C ATOM 194 O LYS A 19 -3.999 -5.162 -5.759 1.00 0.00 O ATOM 195 CB LYS A 19 -6.913 -5.538 -5.359 1.00 0.00 C ATOM 196 CG LYS A 19 -8.076 -4.560 -5.401 1.00 0.00 C ATOM 197 CD LYS A 19 -9.334 -5.159 -4.790 1.00 0.00 C ATOM 198 CE LYS A 19 -9.525 -4.713 -3.349 1.00 0.00 C ATOM 199 NZ LYS A 19 -10.802 -3.970 -3.162 1.00 0.00 N ATOM 0 H LYS A 19 -5.090 -7.450 -6.569 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.767 -5.216 -7.480 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.287 -6.523 -5.079 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.216 -5.228 -4.580 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.807 -3.651 -4.863 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.274 -4.273 -6.434 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.202 -4.864 -5.380 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.276 -6.247 -4.830 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.513 -5.585 -2.695 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.689 -4.079 -3.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.769 -3.442 -2.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.936 -3.305 -3.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.595 -4.643 -3.138 1.00 0.00 H new ATOM 213 N PRO A 20 -4.648 -3.879 -7.492 1.00 0.00 N ATOM 214 CA PRO A 20 -3.423 -3.071 -7.509 1.00 0.00 C ATOM 215 C PRO A 20 -3.167 -2.383 -6.172 1.00 0.00 C ATOM 216 O PRO A 20 -4.102 -2.000 -5.470 1.00 0.00 O ATOM 217 CB PRO A 20 -3.690 -2.028 -8.600 1.00 0.00 C ATOM 218 CG PRO A 20 -4.748 -2.630 -9.458 1.00 0.00 C ATOM 219 CD PRO A 20 -5.595 -3.464 -8.541 1.00 0.00 C ATOM 0 HA PRO A 20 -2.539 -3.681 -7.694 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.021 -1.083 -8.170 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -2.788 -1.818 -9.175 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.343 -1.857 -9.945 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -4.310 -3.240 -10.248 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.426 -2.892 -8.129 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.024 -4.322 -9.058 1.00 0.00 H new ATOM 227 N CYS A 21 -1.892 -2.229 -5.826 1.00 0.00 N ATOM 228 CA CYS A 21 -1.515 -1.584 -4.575 1.00 0.00 C ATOM 229 C CYS A 21 -1.586 -0.066 -4.704 1.00 0.00 C ATOM 230 O CYS A 21 -0.696 0.561 -5.279 1.00 0.00 O ATOM 231 CB CYS A 21 -0.104 -2.011 -4.162 1.00 0.00 C ATOM 232 SG CYS A 21 -0.031 -3.636 -3.338 1.00 0.00 S ATOM 0 H CYS A 21 -1.105 -2.542 -6.394 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.220 -1.897 -3.805 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.531 -2.036 -5.048 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.311 -1.257 -3.493 1.00 0.00 H new ATOM 237 N CYS A 22 -2.653 0.518 -4.169 1.00 0.00 N ATOM 238 CA CYS A 22 -2.847 1.962 -4.226 1.00 0.00 C ATOM 239 C CYS A 22 -1.880 2.681 -3.290 1.00 0.00 C ATOM 240 O CYS A 22 -1.189 2.050 -2.490 1.00 0.00 O ATOM 241 CB CYS A 22 -4.289 2.317 -3.859 1.00 0.00 C ATOM 242 SG CYS A 22 -5.000 3.668 -4.855 1.00 0.00 S ATOM 0 H CYS A 22 -3.398 0.012 -3.690 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.646 2.290 -5.246 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.911 1.429 -3.974 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.326 2.598 -2.806 1.00 0.00 H new ATOM 247 N SER A 23 -1.837 4.005 -3.397 1.00 0.00 N ATOM 248 CA SER A 23 -0.956 4.812 -2.562 1.00 0.00 C ATOM 249 C SER A 23 -1.738 5.917 -1.859 1.00 0.00 C ATOM 250 O SER A 23 -2.577 6.582 -2.468 1.00 0.00 O ATOM 251 CB SER A 23 0.166 5.423 -3.405 1.00 0.00 C ATOM 252 OG SER A 23 0.961 4.413 -4.003 1.00 0.00 O ATOM 0 H SER A 23 -2.403 4.542 -4.054 1.00 0.00 H new ATOM 0 HA SER A 23 -0.518 4.161 -1.805 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.262 6.060 -4.179 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.791 6.059 -2.778 1.00 0.00 H new ATOM 0 HG SER A 23 1.670 4.828 -4.538 1.00 0.00 H new ATOM 258 N LYS A 24 -1.457 6.108 -0.573 1.00 0.00 N ATOM 259 CA LYS A 24 -2.135 7.133 0.212 1.00 0.00 C ATOM 260 C LYS A 24 -1.176 8.258 0.586 1.00 0.00 C ATOM 261 O LYS A 24 0.038 8.131 0.423 1.00 0.00 O ATOM 262 CB LYS A 24 -2.738 6.519 1.478 1.00 0.00 C ATOM 263 CG LYS A 24 -3.583 5.284 1.211 1.00 0.00 C ATOM 264 CD LYS A 24 -4.954 5.392 1.860 1.00 0.00 C ATOM 265 CE LYS A 24 -5.842 4.217 1.485 1.00 0.00 C ATOM 266 NZ LYS A 24 -7.039 4.122 2.366 1.00 0.00 N ATOM 0 H LYS A 24 -0.766 5.567 -0.054 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.935 7.552 -0.398 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.933 6.257 2.164 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.352 7.268 1.978 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.699 5.147 0.136 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.069 4.401 1.591 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.842 5.434 2.943 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.431 6.323 1.552 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.162 4.320 0.448 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.268 3.293 1.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.619 3.308 2.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.735 3.998 3.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.601 4.993 2.284 1.00 0.00 H new ATOM 280 N THR A 25 -1.728 9.358 1.086 1.00 0.00 N ATOM 281 CA THR A 25 -0.921 10.507 1.483 1.00 0.00 C ATOM 282 C THR A 25 -1.497 11.172 2.731 1.00 0.00 C ATOM 283 O THR A 25 -2.544 10.767 3.234 1.00 0.00 O ATOM 284 CB THR A 25 -0.843 11.519 0.341 1.00 0.00 C ATOM 285 OG1 THR A 25 -0.172 12.696 0.758 1.00 0.00 O ATOM 286 CG2 THR A 25 -2.199 11.928 -0.191 1.00 0.00 C ATOM 0 H THR A 25 -2.731 9.479 1.226 1.00 0.00 H new ATOM 0 HA THR A 25 0.083 10.152 1.714 1.00 0.00 H new ATOM 0 HB THR A 25 -0.296 11.013 -0.455 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.131 13.331 0.012 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.071 12.648 -0.999 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.722 11.049 -0.567 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.782 12.382 0.610 1.00 0.00 H new ATOM 294 N VAL A 26 -0.804 12.193 3.223 1.00 0.00 N ATOM 295 CA VAL A 26 -1.246 12.914 4.411 1.00 0.00 C ATOM 296 C VAL A 26 -0.774 14.365 4.381 1.00 0.00 C ATOM 297 O VAL A 26 0.350 14.653 3.973 1.00 0.00 O ATOM 298 CB VAL A 26 -0.732 12.239 5.699 1.00 0.00 C ATOM 299 CG1 VAL A 26 0.790 12.266 5.752 1.00 0.00 C ATOM 300 CG2 VAL A 26 -1.328 12.907 6.931 1.00 0.00 C ATOM 0 H VAL A 26 0.065 12.540 2.818 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.336 12.892 4.410 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.052 11.197 5.689 1.00 0.00 H new ATOM 0 HG11 VAL A 26 1.131 11.785 6.669 1.00 0.00 H new ATOM 0 HG12 VAL A 26 1.194 11.733 4.891 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.136 13.299 5.734 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.953 12.416 7.829 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.044 13.959 6.948 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.414 12.825 6.900 1.00 0.00 H new ATOM 310 N ARG A 27 -1.643 15.274 4.813 1.00 0.00 N ATOM 311 CA ARG A 27 -1.318 16.696 4.836 1.00 0.00 C ATOM 312 C ARG A 27 -1.122 17.232 3.422 1.00 0.00 C ATOM 313 O ARG A 27 -1.038 16.467 2.462 1.00 0.00 O ATOM 314 CB ARG A 27 -0.056 16.941 5.667 1.00 0.00 C ATOM 315 CG ARG A 27 -0.107 16.317 7.052 1.00 0.00 C ATOM 316 CD ARG A 27 -1.203 16.939 7.905 1.00 0.00 C ATOM 317 NE ARG A 27 -0.717 17.316 9.229 1.00 0.00 N ATOM 318 CZ ARG A 27 -0.010 18.418 9.474 1.00 0.00 C ATOM 319 NH1 ARG A 27 0.294 19.253 8.487 1.00 0.00 N ATOM 320 NH2 ARG A 27 0.395 18.686 10.708 1.00 0.00 N ATOM 0 H ARG A 27 -2.579 15.051 5.152 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.153 17.226 5.294 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.805 16.543 5.130 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.100 18.015 5.767 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.279 15.244 6.963 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.856 16.445 7.546 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.600 17.820 7.400 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.027 16.233 8.009 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.931 16.699 10.013 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.014 19.052 7.536 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.836 20.095 8.680 1.00 0.00 H new ATOM 0 HH21 ARG A 27 0.165 18.048 11.470 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.936 19.530 10.895 1.00 0.00 H new ATOM 334 N TYR A 28 -1.052 18.555 3.301 1.00 0.00 N ATOM 335 CA TYR A 28 -0.868 19.195 2.004 1.00 0.00 C ATOM 336 C TYR A 28 0.609 19.248 1.627 1.00 0.00 C ATOM 337 O TYR A 28 1.483 19.034 2.467 1.00 0.00 O ATOM 338 CB TYR A 28 -1.453 20.609 2.024 1.00 0.00 C ATOM 339 CG TYR A 28 -1.612 21.218 0.649 1.00 0.00 C ATOM 340 CD1 TYR A 28 -2.499 20.676 -0.274 1.00 0.00 C ATOM 341 CD2 TYR A 28 -0.877 22.335 0.274 1.00 0.00 C ATOM 342 CE1 TYR A 28 -2.648 21.230 -1.531 1.00 0.00 C ATOM 343 CE2 TYR A 28 -1.020 22.896 -0.982 1.00 0.00 C ATOM 344 CZ TYR A 28 -1.906 22.339 -1.880 1.00 0.00 C ATOM 345 OH TYR A 28 -2.051 22.893 -3.131 1.00 0.00 O ATOM 0 H TYR A 28 -1.120 19.203 4.085 1.00 0.00 H new ATOM 0 HA TYR A 28 -1.393 18.602 1.256 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.425 20.584 2.516 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.809 21.251 2.624 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -3.081 19.807 -0.004 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.182 22.773 0.975 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -3.342 20.797 -2.236 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.441 23.765 -1.258 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.458 23.668 -3.216 1.00 0.00 H new ATOM 355 N GLY A 29 0.881 19.536 0.358 1.00 0.00 N ATOM 356 CA GLY A 29 2.253 19.614 -0.107 1.00 0.00 C ATOM 357 C GLY A 29 2.866 18.247 -0.338 1.00 0.00 C ATOM 358 O GLY A 29 2.956 17.437 0.586 1.00 0.00 O ATOM 0 H GLY A 29 0.176 19.717 -0.356 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.287 20.185 -1.035 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.851 20.158 0.624 1.00 0.00 H new ATOM 362 N ASP A 30 3.289 17.990 -1.570 1.00 0.00 N ATOM 363 CA ASP A 30 3.898 16.712 -1.919 1.00 0.00 C ATOM 364 C ASP A 30 5.409 16.855 -2.077 1.00 0.00 C ATOM 365 O ASP A 30 5.885 17.639 -2.897 1.00 0.00 O ATOM 366 CB ASP A 30 3.287 16.168 -3.212 1.00 0.00 C ATOM 367 CG ASP A 30 3.138 14.659 -3.190 1.00 0.00 C ATOM 368 OD1 ASP A 30 2.106 14.172 -2.683 1.00 0.00 O ATOM 369 OD2 ASP A 30 4.054 13.965 -3.681 1.00 0.00 O ATOM 0 H ASP A 30 3.221 18.650 -2.345 1.00 0.00 H new ATOM 0 HA ASP A 30 3.700 16.010 -1.109 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.310 16.625 -3.369 1.00 0.00 H new ATOM 0 HB3 ASP A 30 3.913 16.456 -4.056 1.00 0.00 H new ATOM 374 N SER A 31 6.156 16.091 -1.288 1.00 0.00 N ATOM 375 CA SER A 31 7.613 16.133 -1.341 1.00 0.00 C ATOM 376 C SER A 31 8.215 14.833 -0.817 1.00 0.00 C ATOM 377 O SER A 31 9.058 14.219 -1.470 1.00 0.00 O ATOM 378 CB SER A 31 8.140 17.317 -0.530 1.00 0.00 C ATOM 379 OG SER A 31 7.612 18.541 -1.010 1.00 0.00 O ATOM 0 H SER A 31 5.777 15.435 -0.604 1.00 0.00 H new ATOM 0 HA SER A 31 7.910 16.255 -2.383 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.874 17.190 0.519 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.228 17.342 -0.582 1.00 0.00 H new ATOM 0 HG SER A 31 7.963 19.282 -0.473 1.00 0.00 H new ATOM 385 N LYS A 32 7.777 14.420 0.368 1.00 0.00 N ATOM 386 CA LYS A 32 8.272 13.193 0.982 1.00 0.00 C ATOM 387 C LYS A 32 7.424 12.810 2.190 1.00 0.00 C ATOM 388 O LYS A 32 7.937 12.297 3.184 1.00 0.00 O ATOM 389 CB LYS A 32 9.733 13.362 1.402 1.00 0.00 C ATOM 390 CG LYS A 32 10.001 14.643 2.176 1.00 0.00 C ATOM 391 CD LYS A 32 10.717 15.674 1.319 1.00 0.00 C ATOM 392 CE LYS A 32 12.175 15.299 1.100 1.00 0.00 C ATOM 393 NZ LYS A 32 12.953 16.420 0.503 1.00 0.00 N ATOM 0 H LYS A 32 7.080 14.917 0.922 1.00 0.00 H new ATOM 0 HA LYS A 32 8.204 12.393 0.245 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.027 12.509 2.014 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.362 13.347 0.512 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.058 15.057 2.533 1.00 0.00 H new ATOM 0 HG3 LYS A 32 10.604 14.418 3.056 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.214 15.761 0.356 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.659 16.651 1.799 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.623 15.012 2.051 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.232 14.429 0.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.941 16.124 0.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.541 16.677 -0.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.920 17.242 1.139 1.00 0.00 H new ATOM 407 N ASN A 33 6.122 13.063 2.096 1.00 0.00 N ATOM 408 CA ASN A 33 5.201 12.745 3.181 1.00 0.00 C ATOM 409 C ASN A 33 4.069 11.848 2.690 1.00 0.00 C ATOM 410 O ASN A 33 2.948 11.914 3.194 1.00 0.00 O ATOM 411 CB ASN A 33 4.628 14.031 3.783 1.00 0.00 C ATOM 412 CG ASN A 33 4.733 14.058 5.295 1.00 0.00 C ATOM 413 OD1 ASN A 33 4.633 13.024 5.955 1.00 0.00 O ATOM 414 ND2 ASN A 33 4.935 15.246 5.853 1.00 0.00 N ATOM 0 H ASN A 33 5.681 13.487 1.280 1.00 0.00 H new ATOM 0 HA ASN A 33 5.755 12.208 3.950 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.157 14.890 3.369 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.582 14.131 3.492 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.013 15.327 6.867 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.012 16.078 5.268 1.00 0.00 H new ATOM 421 N VAL A 34 4.370 11.011 1.703 1.00 0.00 N ATOM 422 CA VAL A 34 3.378 10.100 1.143 1.00 0.00 C ATOM 423 C VAL A 34 3.629 8.668 1.600 1.00 0.00 C ATOM 424 O VAL A 34 4.655 8.370 2.210 1.00 0.00 O ATOM 425 CB VAL A 34 3.378 10.144 -0.396 1.00 0.00 C ATOM 426 CG1 VAL A 34 2.786 11.453 -0.895 1.00 0.00 C ATOM 427 CG2 VAL A 34 4.787 9.948 -0.935 1.00 0.00 C ATOM 0 H VAL A 34 5.293 10.944 1.274 1.00 0.00 H new ATOM 0 HA VAL A 34 2.405 10.430 1.507 1.00 0.00 H new ATOM 0 HB VAL A 34 2.755 9.328 -0.764 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.795 11.464 -1.985 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.760 11.547 -0.540 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.378 12.287 -0.519 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.768 9.982 -2.024 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.434 10.740 -0.559 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.170 8.981 -0.609 1.00 0.00 H new ATOM 437 N ARG A 35 2.684 7.782 1.298 1.00 0.00 N ATOM 438 CA ARG A 35 2.802 6.379 1.678 1.00 0.00 C ATOM 439 C ARG A 35 2.615 5.471 0.466 1.00 0.00 C ATOM 440 O ARG A 35 1.513 5.357 -0.072 1.00 0.00 O ATOM 441 CB ARG A 35 1.773 6.032 2.756 1.00 0.00 C ATOM 442 CG ARG A 35 2.354 6.003 4.162 1.00 0.00 C ATOM 443 CD ARG A 35 1.743 7.080 5.044 1.00 0.00 C ATOM 444 NE ARG A 35 0.575 6.592 5.774 1.00 0.00 N ATOM 445 CZ ARG A 35 -0.330 7.387 6.341 1.00 0.00 C ATOM 446 NH1 ARG A 35 -0.206 8.706 6.265 1.00 0.00 N ATOM 447 NH2 ARG A 35 -1.363 6.861 6.986 1.00 0.00 N ATOM 0 H ARG A 35 1.829 8.011 0.792 1.00 0.00 H new ATOM 0 HA ARG A 35 3.803 6.219 2.078 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.962 6.760 2.721 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.337 5.059 2.531 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.179 5.024 4.608 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.434 6.142 4.113 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.491 7.436 5.753 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.456 7.933 4.429 1.00 0.00 H new ATOM 0 HE ARG A 35 0.445 5.583 5.854 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.586 9.116 5.770 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.903 9.310 6.701 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.464 5.848 7.047 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.057 7.470 7.421 1.00 0.00 H new ATOM 461 N LYS A 36 3.698 4.828 0.042 1.00 0.00 N ATOM 462 CA LYS A 36 3.652 3.929 -1.105 1.00 0.00 C ATOM 463 C LYS A 36 3.570 2.475 -0.655 1.00 0.00 C ATOM 464 O LYS A 36 4.554 1.904 -0.184 1.00 0.00 O ATOM 465 CB LYS A 36 4.885 4.134 -1.988 1.00 0.00 C ATOM 466 CG LYS A 36 4.902 3.249 -3.224 1.00 0.00 C ATOM 467 CD LYS A 36 5.806 3.819 -4.305 1.00 0.00 C ATOM 468 CE LYS A 36 6.104 2.789 -5.382 1.00 0.00 C ATOM 469 NZ LYS A 36 7.439 3.004 -6.004 1.00 0.00 N ATOM 0 H LYS A 36 4.618 4.913 0.475 1.00 0.00 H new ATOM 0 HA LYS A 36 2.757 4.161 -1.682 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.930 5.178 -2.298 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.781 3.938 -1.398 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.243 2.250 -2.953 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.889 3.146 -3.613 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.331 4.691 -4.755 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.740 4.160 -3.858 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.062 1.789 -4.949 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.334 2.836 -6.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.603 2.281 -6.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.471 3.948 -6.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.177 2.934 -5.275 1.00 0.00 H new ATOM 483 N PHE A 37 2.391 1.881 -0.800 1.00 0.00 N ATOM 484 CA PHE A 37 2.180 0.494 -0.407 1.00 0.00 C ATOM 485 C PHE A 37 2.670 -0.462 -1.490 1.00 0.00 C ATOM 486 O PHE A 37 2.440 -0.238 -2.680 1.00 0.00 O ATOM 487 CB PHE A 37 0.698 0.243 -0.121 1.00 0.00 C ATOM 488 CG PHE A 37 0.259 0.723 1.233 1.00 0.00 C ATOM 489 CD1 PHE A 37 -0.074 2.053 1.437 1.00 0.00 C ATOM 490 CD2 PHE A 37 0.178 -0.156 2.301 1.00 0.00 C ATOM 491 CE1 PHE A 37 -0.478 2.497 2.682 1.00 0.00 C ATOM 492 CE2 PHE A 37 -0.225 0.282 3.548 1.00 0.00 C ATOM 493 CZ PHE A 37 -0.555 1.610 3.738 1.00 0.00 C ATOM 0 H PHE A 37 1.566 2.339 -1.187 1.00 0.00 H new ATOM 0 HA PHE A 37 2.755 0.309 0.500 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.100 0.739 -0.885 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.496 -0.825 -0.202 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.017 2.750 0.614 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.433 -1.196 2.157 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.733 3.536 2.829 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.282 -0.413 4.373 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.873 1.954 4.711 1.00 0.00 H new ATOM 503 N ILE A 38 3.347 -1.526 -1.072 1.00 0.00 N ATOM 504 CA ILE A 38 3.869 -2.516 -2.006 1.00 0.00 C ATOM 505 C ILE A 38 3.502 -3.930 -1.570 1.00 0.00 C ATOM 506 O ILE A 38 3.290 -4.190 -0.386 1.00 0.00 O ATOM 507 CB ILE A 38 5.401 -2.409 -2.135 1.00 0.00 C ATOM 508 CG1 ILE A 38 6.068 -2.575 -0.770 1.00 0.00 C ATOM 509 CG2 ILE A 38 5.788 -1.076 -2.756 1.00 0.00 C ATOM 510 CD1 ILE A 38 6.395 -4.009 -0.416 1.00 0.00 C ATOM 0 H ILE A 38 3.547 -1.725 -0.092 1.00 0.00 H new ATOM 0 HA ILE A 38 3.415 -2.310 -2.975 1.00 0.00 H new ATOM 0 HB ILE A 38 5.749 -3.210 -2.787 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.987 -1.988 -0.752 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.412 -2.163 -0.004 1.00 0.00 H new ATOM 0 HG21 ILE A 38 6.873 -1.015 -2.841 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.342 -0.993 -3.747 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.427 -0.263 -2.126 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.866 -4.043 0.567 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.478 -4.598 -0.400 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.077 -4.421 -1.160 1.00 0.00 H new ATOM 522 N CYS A 39 3.427 -4.841 -2.535 1.00 0.00 N ATOM 523 CA CYS A 39 3.085 -6.230 -2.249 1.00 0.00 C ATOM 524 C CYS A 39 4.334 -7.043 -1.926 1.00 0.00 C ATOM 525 O CYS A 39 5.300 -7.046 -2.690 1.00 0.00 O ATOM 526 CB CYS A 39 2.350 -6.852 -3.438 1.00 0.00 C ATOM 527 SG CYS A 39 1.793 -8.563 -3.155 1.00 0.00 S ATOM 0 H CYS A 39 3.598 -4.643 -3.521 1.00 0.00 H new ATOM 0 HA CYS A 39 2.430 -6.244 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.485 -6.235 -3.680 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.007 -6.834 -4.307 1.00 0.00 H new ATOM 532 N ASP A 40 4.310 -7.730 -0.788 1.00 0.00 N ATOM 533 CA ASP A 40 5.441 -8.546 -0.363 1.00 0.00 C ATOM 534 C ASP A 40 5.032 -10.008 -0.213 1.00 0.00 C ATOM 535 O ASP A 40 4.154 -10.338 0.584 1.00 0.00 O ATOM 536 CB ASP A 40 6.003 -8.024 0.961 1.00 0.00 C ATOM 537 CG ASP A 40 7.517 -8.092 1.012 1.00 0.00 C ATOM 538 OD1 ASP A 40 8.171 -7.295 0.306 1.00 0.00 O ATOM 539 OD2 ASP A 40 8.048 -8.940 1.759 1.00 0.00 O ATOM 0 H ASP A 40 3.519 -7.737 -0.144 1.00 0.00 H new ATOM 0 HA ASP A 40 6.213 -8.480 -1.130 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.683 -6.992 1.107 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.588 -8.606 1.784 1.00 0.00 H new ATOM 544 N ARG A 41 5.674 -10.879 -0.984 1.00 0.00 N ATOM 545 CA ARG A 41 5.378 -12.307 -0.938 1.00 0.00 C ATOM 546 C ARG A 41 6.455 -13.065 -0.167 1.00 0.00 C ATOM 547 O ARG A 41 6.650 -14.263 -0.373 1.00 0.00 O ATOM 548 CB ARG A 41 5.258 -12.866 -2.357 1.00 0.00 C ATOM 549 CG ARG A 41 3.837 -13.246 -2.744 1.00 0.00 C ATOM 550 CD ARG A 41 3.674 -14.754 -2.865 1.00 0.00 C ATOM 551 NE ARG A 41 4.555 -15.318 -3.885 1.00 0.00 N ATOM 552 CZ ARG A 41 4.377 -16.517 -4.437 1.00 0.00 C ATOM 553 NH1 ARG A 41 3.353 -17.278 -4.071 1.00 0.00 N ATOM 554 NH2 ARG A 41 5.224 -16.955 -5.358 1.00 0.00 N ATOM 0 H ARG A 41 6.403 -10.621 -1.649 1.00 0.00 H new ATOM 0 HA ARG A 41 4.429 -12.440 -0.419 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.632 -12.125 -3.063 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.897 -13.744 -2.448 1.00 0.00 H new ATOM 0 HG2 ARG A 41 3.141 -12.863 -1.998 1.00 0.00 H new ATOM 0 HG3 ARG A 41 3.579 -12.774 -3.692 1.00 0.00 H new ATOM 0 HD2 ARG A 41 3.887 -15.220 -1.903 1.00 0.00 H new ATOM 0 HD3 ARG A 41 2.638 -14.989 -3.110 1.00 0.00 H new ATOM 0 HE ARG A 41 5.353 -14.761 -4.192 1.00 0.00 H new ATOM 0 HH11 ARG A 41 2.698 -16.945 -3.364 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.221 -18.195 -4.497 1.00 0.00 H new ATOM 0 HH21 ARG A 41 6.012 -16.374 -5.644 1.00 0.00 H new ATOM 0 HH22 ARG A 41 5.088 -17.873 -5.781 1.00 0.00 H new ATOM 568 N ASP A 42 7.149 -12.363 0.721 1.00 0.00 N ATOM 569 CA ASP A 42 8.205 -12.972 1.521 1.00 0.00 C ATOM 570 C ASP A 42 7.651 -13.499 2.842 1.00 0.00 C ATOM 571 O ASP A 42 8.187 -13.213 3.912 1.00 0.00 O ATOM 572 CB ASP A 42 9.321 -11.960 1.787 1.00 0.00 C ATOM 573 CG ASP A 42 10.700 -12.584 1.701 1.00 0.00 C ATOM 574 OD1 ASP A 42 11.220 -12.721 0.573 1.00 0.00 O ATOM 575 OD2 ASP A 42 11.260 -12.935 2.760 1.00 0.00 O ATOM 0 H ASP A 42 6.999 -11.371 0.905 1.00 0.00 H new ATOM 0 HA ASP A 42 8.614 -13.812 0.960 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.248 -11.145 1.066 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.184 -11.524 2.776 1.00 0.00 H new ATOM 580 N GLY A 43 6.571 -14.271 2.759 1.00 0.00 N ATOM 581 CA GLY A 43 5.962 -14.826 3.954 1.00 0.00 C ATOM 582 C GLY A 43 4.546 -15.310 3.713 1.00 0.00 C ATOM 583 O GLY A 43 4.269 -16.506 3.798 1.00 0.00 O ATOM 0 H GLY A 43 6.107 -14.522 1.886 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.569 -15.656 4.316 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.955 -14.070 4.739 1.00 0.00 H new ATOM 587 N GLU A 44 3.647 -14.378 3.414 1.00 0.00 N ATOM 588 CA GLU A 44 2.251 -14.717 3.162 1.00 0.00 C ATOM 589 C GLU A 44 1.783 -14.140 1.829 1.00 0.00 C ATOM 590 O GLU A 44 1.129 -14.824 1.041 1.00 0.00 O ATOM 591 CB GLU A 44 1.366 -14.194 4.295 1.00 0.00 C ATOM 592 CG GLU A 44 1.605 -14.893 5.624 1.00 0.00 C ATOM 593 CD GLU A 44 1.272 -16.371 5.573 1.00 0.00 C ATOM 594 OE1 GLU A 44 0.119 -16.710 5.232 1.00 0.00 O ATOM 595 OE2 GLU A 44 2.165 -17.191 5.874 1.00 0.00 O ATOM 0 H GLU A 44 3.860 -13.383 3.340 1.00 0.00 H new ATOM 0 HA GLU A 44 2.169 -15.803 3.117 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.542 -13.125 4.419 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.320 -14.314 4.013 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.649 -14.769 5.913 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.002 -14.415 6.396 1.00 0.00 H new ATOM 602 N GLY A 45 2.121 -12.879 1.584 1.00 0.00 N ATOM 603 CA GLY A 45 1.726 -12.233 0.346 1.00 0.00 C ATOM 604 C GLY A 45 0.672 -11.165 0.561 1.00 0.00 C ATOM 605 O GLY A 45 -0.495 -11.359 0.221 1.00 0.00 O ATOM 0 H GLY A 45 2.661 -12.293 2.220 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.602 -11.785 -0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.343 -12.983 -0.346 1.00 0.00 H new ATOM 609 N VAL A 46 1.083 -10.033 1.125 1.00 0.00 N ATOM 610 CA VAL A 46 0.164 -8.931 1.383 1.00 0.00 C ATOM 611 C VAL A 46 0.802 -7.589 1.047 1.00 0.00 C ATOM 612 O VAL A 46 2.026 -7.472 0.974 1.00 0.00 O ATOM 613 CB VAL A 46 -0.294 -8.909 2.855 1.00 0.00 C ATOM 614 CG1 VAL A 46 -1.132 -10.138 3.176 1.00 0.00 C ATOM 615 CG2 VAL A 46 0.906 -8.812 3.785 1.00 0.00 C ATOM 0 H VAL A 46 2.046 -9.856 1.412 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.702 -9.091 0.741 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.916 -8.027 3.009 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.445 -10.103 4.220 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.012 -10.156 2.534 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.540 -11.037 3.005 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.564 -8.798 4.820 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.557 -9.672 3.630 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.458 -7.896 3.573 1.00 0.00 H new ATOM 625 N CYS A 47 -0.034 -6.576 0.848 1.00 0.00 N ATOM 626 CA CYS A 47 0.448 -5.238 0.526 1.00 0.00 C ATOM 627 C CYS A 47 0.558 -4.391 1.787 1.00 0.00 C ATOM 628 O CYS A 47 -0.450 -4.051 2.408 1.00 0.00 O ATOM 629 CB CYS A 47 -0.483 -4.563 -0.482 1.00 0.00 C ATOM 630 SG CYS A 47 0.280 -3.176 -1.385 1.00 0.00 S ATOM 0 H CYS A 47 -1.049 -6.656 0.904 1.00 0.00 H new ATOM 0 HA CYS A 47 1.439 -5.329 0.081 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.823 -5.308 -1.201 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.367 -4.199 0.042 1.00 0.00 H new ATOM 635 N VAL A 48 1.790 -4.059 2.164 1.00 0.00 N ATOM 636 CA VAL A 48 2.041 -3.255 3.355 1.00 0.00 C ATOM 637 C VAL A 48 2.685 -1.918 2.995 1.00 0.00 C ATOM 638 O VAL A 48 3.179 -1.740 1.882 1.00 0.00 O ATOM 639 CB VAL A 48 2.953 -4.001 4.348 1.00 0.00 C ATOM 640 CG1 VAL A 48 2.174 -5.082 5.082 1.00 0.00 C ATOM 641 CG2 VAL A 48 4.153 -4.598 3.626 1.00 0.00 C ATOM 0 H VAL A 48 2.632 -4.336 1.659 1.00 0.00 H new ATOM 0 HA VAL A 48 1.074 -3.071 3.824 1.00 0.00 H new ATOM 0 HB VAL A 48 3.318 -3.285 5.084 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.835 -5.598 5.779 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.351 -4.627 5.633 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.777 -5.797 4.362 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.786 -5.121 4.343 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.808 -5.300 2.867 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.725 -3.801 3.151 1.00 0.00 H new ATOM 651 N PRO A 49 2.689 -0.956 3.936 1.00 0.00 N ATOM 652 CA PRO A 49 3.277 0.368 3.705 1.00 0.00 C ATOM 653 C PRO A 49 4.724 0.283 3.232 1.00 0.00 C ATOM 654 O PRO A 49 5.464 -0.620 3.624 1.00 0.00 O ATOM 655 CB PRO A 49 3.204 1.039 5.080 1.00 0.00 C ATOM 656 CG PRO A 49 2.095 0.339 5.787 1.00 0.00 C ATOM 657 CD PRO A 49 2.121 -1.080 5.292 1.00 0.00 C ATOM 0 HA PRO A 49 2.751 0.915 2.922 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.145 0.936 5.621 1.00 0.00 H new ATOM 0 HB3 PRO A 49 3.004 2.107 4.989 1.00 0.00 H new ATOM 0 HG2 PRO A 49 2.234 0.378 6.867 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.136 0.810 5.572 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.735 -1.717 5.929 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.123 -1.517 5.272 1.00 0.00 H new ATOM 665 N PHE A 50 5.122 1.230 2.389 1.00 0.00 N ATOM 666 CA PHE A 50 6.482 1.261 1.862 1.00 0.00 C ATOM 667 C PHE A 50 6.834 2.650 1.340 1.00 0.00 C ATOM 668 O PHE A 50 6.096 3.612 1.556 1.00 0.00 O ATOM 669 CB PHE A 50 6.643 0.225 0.748 1.00 0.00 C ATOM 670 CG PHE A 50 7.879 -0.618 0.884 1.00 0.00 C ATOM 671 CD1 PHE A 50 7.994 -1.543 1.910 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.924 -0.486 -0.014 1.00 0.00 C ATOM 673 CE1 PHE A 50 9.130 -2.320 2.036 1.00 0.00 C ATOM 674 CE2 PHE A 50 10.063 -1.259 0.107 1.00 0.00 C ATOM 675 CZ PHE A 50 10.166 -2.177 1.134 1.00 0.00 C ATOM 0 H PHE A 50 4.523 1.986 2.056 1.00 0.00 H new ATOM 0 HA PHE A 50 7.166 1.018 2.675 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.769 -0.426 0.740 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.668 0.738 -0.213 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.187 -1.658 2.619 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.848 0.230 -0.819 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.207 -3.038 2.839 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.871 -1.146 -0.600 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.055 -2.782 1.231 1.00 0.00 H new ATOM 685 N ASP A 51 7.965 2.747 0.649 1.00 0.00 N ATOM 686 CA ASP A 51 8.415 4.019 0.094 1.00 0.00 C ATOM 687 C ASP A 51 9.361 3.793 -1.082 1.00 0.00 C ATOM 688 O ASP A 51 9.757 2.662 -1.365 1.00 0.00 O ATOM 689 CB ASP A 51 9.113 4.850 1.172 1.00 0.00 C ATOM 690 CG ASP A 51 8.159 5.791 1.882 1.00 0.00 C ATOM 691 OD1 ASP A 51 7.598 6.684 1.213 1.00 0.00 O ATOM 692 OD2 ASP A 51 7.974 5.636 3.107 1.00 0.00 O ATOM 0 H ASP A 51 8.587 1.961 0.460 1.00 0.00 H new ATOM 0 HA ASP A 51 7.540 4.562 -0.264 1.00 0.00 H new ATOM 0 HB2 ASP A 51 9.572 4.183 1.902 1.00 0.00 H new ATOM 0 HB3 ASP A 51 9.918 5.427 0.718 1.00 0.00 H new ATOM 697 N GLY A 52 9.719 4.876 -1.764 1.00 0.00 N ATOM 698 CA GLY A 52 10.615 4.774 -2.900 1.00 0.00 C ATOM 699 C GLY A 52 10.224 5.703 -4.033 1.00 0.00 C ATOM 700 O GLY A 52 10.953 5.836 -5.015 1.00 0.00 O ATOM 0 H GLY A 52 9.404 5.822 -1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 52 11.631 5.005 -2.579 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.621 3.746 -3.263 1.00 0.00 H new TER 704 GLY A 52