USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 338 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 8 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= -0.329 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 12 SER OG : rot 180:sc= -1.81! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.685 K(o=-0.68,f=-2.2!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot -170:sc= -0.567 USER MOD Single : A 21 ASN : amide:sc= -0.534 K(o=-0.53,f=-1.2) USER MOD Single : B 24 ASN : amide:sc= -5.51! C(o=-5.5!,f=-9.4!) USER MOD Single : B 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 26 HIS : no HD1:sc= -8.67! C(o=-8.7!,f=-11!) USER MOD Single : B 30 SER OG : rot 180:sc= 0.038 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 47 TYR OH : rot 180:sc= -0.173 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.384 9.752 4.038 1.00 0.00 N ATOM 2 CA GLY A 1 -5.237 10.379 3.246 1.00 0.00 C ATOM 3 C GLY A 1 -3.999 9.584 2.994 1.00 0.00 C ATOM 4 O GLY A 1 -2.926 9.936 3.441 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.163 10.436 4.121 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.722 8.901 3.545 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.049 9.492 4.987 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.635 10.680 2.277 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.940 11.290 3.766 1.00 0.00 H new ATOM 10 N ILE A 2 -4.110 8.499 2.277 1.00 0.00 N ATOM 11 CA ILE A 2 -2.906 7.665 1.993 1.00 0.00 C ATOM 12 C ILE A 2 -2.275 8.124 0.672 1.00 0.00 C ATOM 13 O ILE A 2 -1.092 7.960 0.449 1.00 0.00 O ATOM 14 CB ILE A 2 -3.292 6.165 1.962 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.133 5.557 0.565 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.743 5.975 2.414 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.966 4.054 0.720 1.00 0.00 C ATOM 0 H ILE A 2 -4.982 8.154 1.875 1.00 0.00 H new ATOM 0 HA ILE A 2 -2.167 7.791 2.784 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.613 5.654 2.644 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.005 5.782 -0.049 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.268 5.986 0.059 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.997 4.915 2.386 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.859 6.349 3.431 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.407 6.525 1.747 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.851 3.597 -0.263 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.082 3.846 1.322 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.846 3.639 1.212 1.00 0.00 H new ATOM 29 N VAL A 3 -3.054 8.696 -0.203 1.00 0.00 N ATOM 30 CA VAL A 3 -2.496 9.161 -1.505 1.00 0.00 C ATOM 31 C VAL A 3 -1.703 10.448 -1.293 1.00 0.00 C ATOM 32 O VAL A 3 -1.026 10.925 -2.180 1.00 0.00 O ATOM 33 CB VAL A 3 -3.639 9.434 -2.480 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.594 8.246 -2.480 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.396 10.691 -2.044 1.00 0.00 C ATOM 0 H VAL A 3 -4.052 8.862 -0.074 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.841 8.390 -1.911 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.235 9.583 -3.481 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.412 8.437 -3.175 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.058 7.348 -2.788 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.996 8.102 -1.477 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.212 10.885 -2.741 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.801 10.543 -1.043 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.715 11.542 -2.037 1.00 0.00 H new ATOM 45 N GLU A 4 -1.788 11.020 -0.128 1.00 0.00 N ATOM 46 CA GLU A 4 -1.046 12.281 0.134 1.00 0.00 C ATOM 47 C GLU A 4 0.256 11.961 0.869 1.00 0.00 C ATOM 48 O GLU A 4 1.122 12.800 1.014 1.00 0.00 O ATOM 49 CB GLU A 4 -1.916 13.205 0.989 1.00 0.00 C ATOM 50 CG GLU A 4 -3.387 13.005 0.612 1.00 0.00 C ATOM 51 CD GLU A 4 -4.144 14.325 0.781 1.00 0.00 C ATOM 52 OE1 GLU A 4 -4.120 15.120 -0.144 1.00 0.00 O ATOM 53 OE2 GLU A 4 -4.735 14.516 1.831 1.00 0.00 O ATOM 0 H GLU A 4 -2.339 10.669 0.655 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.810 12.776 -0.808 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.767 12.988 2.047 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.626 14.244 0.833 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.465 12.659 -0.419 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.833 12.235 1.242 1.00 0.00 H new ATOM 60 N GLN A 5 0.402 10.749 1.329 1.00 0.00 N ATOM 61 CA GLN A 5 1.649 10.369 2.051 1.00 0.00 C ATOM 62 C GLN A 5 2.522 9.497 1.143 1.00 0.00 C ATOM 63 O GLN A 5 3.734 9.556 1.190 1.00 0.00 O ATOM 64 CB GLN A 5 1.284 9.586 3.315 1.00 0.00 C ATOM 65 CG GLN A 5 2.458 9.624 4.295 1.00 0.00 C ATOM 66 CD GLN A 5 2.132 8.764 5.518 1.00 0.00 C ATOM 67 OE1 GLN A 5 1.254 7.925 5.468 1.00 0.00 O ATOM 68 NE2 GLN A 5 2.806 8.938 6.621 1.00 0.00 N ATOM 0 H GLN A 5 -0.289 10.005 1.236 1.00 0.00 H new ATOM 0 HA GLN A 5 2.200 11.269 2.325 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.396 10.016 3.778 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.043 8.554 3.060 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.362 9.257 3.810 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.656 10.651 4.602 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.543 9.642 6.663 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.596 8.370 7.442 1.00 0.00 H new ATOM 77 N CYS A 6 1.913 8.685 0.319 1.00 0.00 N ATOM 78 CA CYS A 6 2.705 7.805 -0.590 1.00 0.00 C ATOM 79 C CYS A 6 2.884 8.492 -1.947 1.00 0.00 C ATOM 80 O CYS A 6 3.982 8.849 -2.325 1.00 0.00 O ATOM 81 CB CYS A 6 1.968 6.478 -0.772 1.00 0.00 C ATOM 82 SG CYS A 6 1.709 5.721 0.852 1.00 0.00 S ATOM 0 H CYS A 6 0.901 8.593 0.236 1.00 0.00 H new ATOM 0 HA CYS A 6 3.687 7.618 -0.156 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.011 6.643 -1.267 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.546 5.810 -1.411 1.00 0.00 H new ATOM 87 N CYS A 7 1.815 8.683 -2.678 1.00 0.00 N ATOM 88 CA CYS A 7 1.921 9.356 -4.008 1.00 0.00 C ATOM 89 C CYS A 7 2.894 10.531 -3.888 1.00 0.00 C ATOM 90 O CYS A 7 4.039 10.432 -4.271 1.00 0.00 O ATOM 91 CB CYS A 7 0.534 9.857 -4.424 1.00 0.00 C ATOM 92 SG CYS A 7 0.548 10.357 -6.164 1.00 0.00 S ATOM 0 H CYS A 7 0.872 8.401 -2.411 1.00 0.00 H new ATOM 0 HA CYS A 7 2.289 8.659 -4.761 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.206 9.072 -4.269 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.240 10.700 -3.798 1.00 0.00 H new ATOM 97 N THR A 8 2.466 11.631 -3.332 1.00 0.00 N ATOM 98 CA THR A 8 3.399 12.781 -3.171 1.00 0.00 C ATOM 99 C THR A 8 4.483 12.370 -2.176 1.00 0.00 C ATOM 100 O THR A 8 4.198 11.774 -1.156 1.00 0.00 O ATOM 101 CB THR A 8 2.636 13.996 -2.638 1.00 0.00 C ATOM 102 OG1 THR A 8 3.561 15.010 -2.273 1.00 0.00 O ATOM 103 CG2 THR A 8 1.813 13.588 -1.416 1.00 0.00 C ATOM 0 H THR A 8 1.519 11.783 -2.985 1.00 0.00 H new ATOM 0 HA THR A 8 3.845 13.047 -4.129 1.00 0.00 H new ATOM 0 HB THR A 8 1.968 14.375 -3.412 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.074 15.790 -1.933 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.270 14.454 -1.037 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.104 12.810 -1.698 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.478 13.209 -0.640 1.00 0.00 H new ATOM 111 N SER A 9 5.723 12.653 -2.466 1.00 0.00 N ATOM 112 CA SER A 9 6.807 12.241 -1.532 1.00 0.00 C ATOM 113 C SER A 9 7.027 10.735 -1.697 1.00 0.00 C ATOM 114 O SER A 9 6.637 10.154 -2.689 1.00 0.00 O ATOM 115 CB SER A 9 6.392 12.553 -0.093 1.00 0.00 C ATOM 116 OG SER A 9 5.696 13.794 -0.067 1.00 0.00 O ATOM 0 H SER A 9 6.031 13.148 -3.303 1.00 0.00 H new ATOM 0 HA SER A 9 7.727 12.782 -1.753 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.756 11.757 0.296 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.271 12.602 0.550 1.00 0.00 H new ATOM 0 HG SER A 9 5.426 13.998 0.853 1.00 0.00 H new ATOM 122 N ILE A 10 7.642 10.088 -0.748 1.00 0.00 N ATOM 123 CA ILE A 10 7.863 8.622 -0.898 1.00 0.00 C ATOM 124 C ILE A 10 7.365 7.881 0.346 1.00 0.00 C ATOM 125 O ILE A 10 7.684 8.233 1.465 1.00 0.00 O ATOM 126 CB ILE A 10 9.351 8.347 -1.105 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.881 9.233 -2.236 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.540 6.880 -1.484 1.00 0.00 C ATOM 129 CD1 ILE A 10 9.075 8.969 -3.510 1.00 0.00 C ATOM 0 H ILE A 10 7.997 10.502 0.114 1.00 0.00 H new ATOM 0 HA ILE A 10 7.305 8.266 -1.764 1.00 0.00 H new ATOM 0 HB ILE A 10 9.895 8.565 -0.186 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.805 10.284 -1.956 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.937 9.025 -2.411 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.600 6.677 -1.633 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.158 6.245 -0.684 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.997 6.669 -2.405 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.451 9.599 -4.316 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.174 7.921 -3.793 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.025 9.199 -3.330 1.00 0.00 H new ATOM 141 N CYS A 11 6.584 6.850 0.151 1.00 0.00 N ATOM 142 CA CYS A 11 6.056 6.070 1.307 1.00 0.00 C ATOM 143 C CYS A 11 7.038 4.952 1.663 1.00 0.00 C ATOM 144 O CYS A 11 8.164 4.926 1.210 1.00 0.00 O ATOM 145 CB CYS A 11 4.713 5.443 0.923 1.00 0.00 C ATOM 146 SG CYS A 11 3.379 6.199 1.885 1.00 0.00 S ATOM 0 H CYS A 11 6.288 6.514 -0.766 1.00 0.00 H new ATOM 0 HA CYS A 11 5.928 6.735 2.161 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.528 5.583 -0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.739 4.368 1.104 1.00 0.00 H new ATOM 151 N SER A 12 6.604 4.022 2.466 1.00 0.00 N ATOM 152 CA SER A 12 7.485 2.886 2.858 1.00 0.00 C ATOM 153 C SER A 12 6.646 1.605 2.880 1.00 0.00 C ATOM 154 O SER A 12 5.590 1.561 3.479 1.00 0.00 O ATOM 155 CB SER A 12 8.062 3.142 4.251 1.00 0.00 C ATOM 156 OG SER A 12 7.000 3.216 5.192 1.00 0.00 O ATOM 0 H SER A 12 5.668 4.000 2.871 1.00 0.00 H new ATOM 0 HA SER A 12 8.304 2.786 2.146 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.751 2.343 4.525 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.633 4.070 4.256 1.00 0.00 H new ATOM 0 HG SER A 12 7.366 3.378 6.086 1.00 0.00 H new ATOM 162 N LEU A 13 7.101 0.570 2.224 1.00 0.00 N ATOM 163 CA LEU A 13 6.329 -0.706 2.197 1.00 0.00 C ATOM 164 C LEU A 13 5.711 -0.966 3.571 1.00 0.00 C ATOM 165 O LEU A 13 4.632 -1.512 3.682 1.00 0.00 O ATOM 166 CB LEU A 13 7.267 -1.859 1.833 1.00 0.00 C ATOM 167 CG LEU A 13 6.445 -3.041 1.318 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.803 -3.317 -0.143 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.757 -4.280 2.161 1.00 0.00 C ATOM 0 H LEU A 13 7.978 0.554 1.704 1.00 0.00 H new ATOM 0 HA LEU A 13 5.535 -0.632 1.454 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.978 -1.537 1.072 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.848 -2.159 2.705 1.00 0.00 H new ATOM 0 HG LEU A 13 5.383 -2.805 1.392 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.216 -4.160 -0.508 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.584 -2.435 -0.744 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.864 -3.554 -0.219 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.172 -5.125 1.796 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.819 -4.514 2.085 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.502 -4.085 3.203 1.00 0.00 H new ATOM 181 N TYR A 14 6.380 -0.571 4.621 1.00 0.00 N ATOM 182 CA TYR A 14 5.815 -0.793 5.980 1.00 0.00 C ATOM 183 C TYR A 14 4.448 -0.115 6.066 1.00 0.00 C ATOM 184 O TYR A 14 3.465 -0.721 6.446 1.00 0.00 O ATOM 185 CB TYR A 14 6.749 -0.191 7.032 1.00 0.00 C ATOM 186 CG TYR A 14 6.167 -0.465 8.439 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.783 -1.777 8.824 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.001 0.585 9.372 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.257 -2.015 10.100 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.473 0.330 10.643 1.00 0.00 C ATOM 191 CZ TYR A 14 5.103 -0.966 11.006 1.00 0.00 C ATOM 192 OH TYR A 14 4.585 -1.208 12.263 1.00 0.00 O ATOM 0 H TYR A 14 7.288 -0.107 4.596 1.00 0.00 H new ATOM 0 HA TYR A 14 5.711 -1.862 6.164 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.744 -0.627 6.945 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.855 0.882 6.871 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.897 -2.596 8.129 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.284 1.592 9.102 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.969 -3.016 10.384 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.351 1.140 11.347 1.00 0.00 H new ATOM 0 HH TYR A 14 4.546 -0.369 12.768 1.00 0.00 H new ATOM 202 N GLN A 15 4.376 1.139 5.709 1.00 0.00 N ATOM 203 CA GLN A 15 3.072 1.856 5.763 1.00 0.00 C ATOM 204 C GLN A 15 2.040 1.087 4.938 1.00 0.00 C ATOM 205 O GLN A 15 0.919 0.885 5.360 1.00 0.00 O ATOM 206 CB GLN A 15 3.239 3.265 5.189 1.00 0.00 C ATOM 207 CG GLN A 15 4.253 4.044 6.028 1.00 0.00 C ATOM 208 CD GLN A 15 3.630 4.405 7.378 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.461 3.555 8.230 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.281 5.640 7.611 1.00 0.00 N ATOM 0 H GLN A 15 5.165 1.697 5.382 1.00 0.00 H new ATOM 0 HA GLN A 15 2.735 1.926 6.797 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.575 3.209 4.154 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.280 3.783 5.186 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.152 3.446 6.179 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.557 4.949 5.502 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.423 6.354 6.896 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.866 5.892 8.508 1.00 0.00 H new ATOM 219 N LEU A 16 2.409 0.653 3.764 1.00 0.00 N ATOM 220 CA LEU A 16 1.446 -0.106 2.920 1.00 0.00 C ATOM 221 C LEU A 16 0.951 -1.326 3.694 1.00 0.00 C ATOM 222 O LEU A 16 -0.235 -1.575 3.783 1.00 0.00 O ATOM 223 CB LEU A 16 2.135 -0.557 1.632 1.00 0.00 C ATOM 224 CG LEU A 16 2.251 0.632 0.678 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.497 1.446 1.028 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.362 0.122 -0.760 1.00 0.00 C ATOM 0 H LEU A 16 3.333 0.791 3.355 1.00 0.00 H new ATOM 0 HA LEU A 16 0.600 0.533 2.667 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.124 -0.956 1.856 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.566 -1.360 1.163 1.00 0.00 H new ATOM 0 HG LEU A 16 1.367 1.262 0.773 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.580 2.294 0.348 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.419 1.809 2.053 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.382 0.816 0.933 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.445 0.969 -1.441 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.246 -0.508 -0.855 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.474 -0.459 -1.010 1.00 0.00 H new ATOM 238 N GLU A 17 1.844 -2.084 4.269 1.00 0.00 N ATOM 239 CA GLU A 17 1.408 -3.271 5.044 1.00 0.00 C ATOM 240 C GLU A 17 0.365 -2.823 6.066 1.00 0.00 C ATOM 241 O GLU A 17 -0.452 -3.599 6.520 1.00 0.00 O ATOM 242 CB GLU A 17 2.611 -3.882 5.762 1.00 0.00 C ATOM 243 CG GLU A 17 3.105 -5.101 4.982 1.00 0.00 C ATOM 244 CD GLU A 17 3.294 -4.724 3.511 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.893 -3.692 3.256 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.836 -5.474 2.665 1.00 0.00 O ATOM 0 H GLU A 17 2.852 -1.931 4.234 1.00 0.00 H new ATOM 0 HA GLU A 17 0.978 -4.020 4.379 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.409 -3.145 5.849 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.334 -4.173 6.775 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.046 -5.457 5.401 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.388 -5.917 5.070 1.00 0.00 H new ATOM 253 N ASN A 18 0.382 -1.566 6.420 1.00 0.00 N ATOM 254 CA ASN A 18 -0.613 -1.054 7.400 1.00 0.00 C ATOM 255 C ASN A 18 -1.967 -0.906 6.704 1.00 0.00 C ATOM 256 O ASN A 18 -3.007 -1.035 7.317 1.00 0.00 O ATOM 257 CB ASN A 18 -0.157 0.308 7.929 1.00 0.00 C ATOM 258 CG ASN A 18 -0.738 0.535 9.326 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.184 0.083 10.309 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.839 1.225 9.458 1.00 0.00 N ATOM 0 H ASN A 18 1.044 -0.872 6.071 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.702 -1.751 8.233 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.932 0.350 7.965 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.484 1.100 7.255 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.233 1.384 10.385 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.305 1.605 8.634 1.00 0.00 H new ATOM 267 N TYR A 19 -1.962 -0.639 5.423 1.00 0.00 N ATOM 268 CA TYR A 19 -3.253 -0.488 4.693 1.00 0.00 C ATOM 269 C TYR A 19 -3.903 -1.864 4.531 1.00 0.00 C ATOM 270 O TYR A 19 -5.054 -1.978 4.162 1.00 0.00 O ATOM 271 CB TYR A 19 -3.003 0.125 3.309 1.00 0.00 C ATOM 272 CG TYR A 19 -1.997 1.312 3.447 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.735 1.911 4.715 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.309 1.826 2.318 1.00 0.00 C ATOM 275 CE1 TYR A 19 -0.829 2.973 4.826 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.407 2.889 2.452 1.00 0.00 C ATOM 277 CZ TYR A 19 -0.169 3.459 3.700 1.00 0.00 C ATOM 278 OH TYR A 19 0.722 4.507 3.822 1.00 0.00 O ATOM 0 H TYR A 19 -1.123 -0.520 4.855 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.913 0.169 5.259 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.603 -0.629 2.631 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.941 0.476 2.879 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.239 1.543 5.596 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.483 1.393 1.344 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.641 3.418 5.792 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.107 3.269 1.582 1.00 0.00 H new ATOM 0 HH TYR A 19 0.979 4.823 2.931 1.00 0.00 H new ATOM 288 N CYS A 20 -3.172 -2.910 4.807 1.00 0.00 N ATOM 289 CA CYS A 20 -3.744 -4.279 4.673 1.00 0.00 C ATOM 290 C CYS A 20 -4.387 -4.694 5.998 1.00 0.00 C ATOM 291 O CYS A 20 -4.113 -5.753 6.527 1.00 0.00 O ATOM 292 CB CYS A 20 -2.628 -5.264 4.317 1.00 0.00 C ATOM 293 SG CYS A 20 -2.267 -5.153 2.546 1.00 0.00 S ATOM 0 H CYS A 20 -2.202 -2.875 5.120 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.498 -4.284 3.886 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.732 -5.040 4.896 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.929 -6.279 4.575 1.00 0.00 H new ATOM 298 N ASN A 21 -5.239 -3.867 6.539 1.00 0.00 N ATOM 299 CA ASN A 21 -5.899 -4.211 7.830 1.00 0.00 C ATOM 300 C ASN A 21 -7.366 -3.777 7.785 1.00 0.00 C ATOM 301 O ASN A 21 -8.087 -4.099 8.715 1.00 0.00 O ATOM 302 CB ASN A 21 -5.185 -3.486 8.975 1.00 0.00 C ATOM 303 CG ASN A 21 -5.915 -3.764 10.291 1.00 0.00 C ATOM 304 OD1 ASN A 21 -6.776 -3.006 10.692 1.00 0.00 O ATOM 305 ND2 ASN A 21 -5.604 -4.824 10.986 1.00 0.00 N ATOM 306 OXT ASN A 21 -7.742 -3.131 6.821 1.00 0.00 O ATOM 0 H ASN A 21 -5.507 -2.966 6.142 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.845 -5.288 7.992 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.150 -3.822 9.043 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.160 -2.414 8.781 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.084 -5.016 11.865 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.881 -5.460 10.650 1.00 0.00 H new ATOM 314 N PHE B 22 14.560 -2.779 0.364 1.00 0.00 N ATOM 315 CA PHE B 22 13.485 -2.923 -0.659 1.00 0.00 C ATOM 316 C PHE B 22 12.346 -1.949 -0.349 1.00 0.00 C ATOM 317 O PHE B 22 11.341 -2.319 0.224 1.00 0.00 O ATOM 318 CB PHE B 22 12.948 -4.356 -0.638 1.00 0.00 C ATOM 319 CG PHE B 22 12.492 -4.704 0.759 1.00 0.00 C ATOM 320 CD1 PHE B 22 13.435 -4.899 1.778 1.00 0.00 C ATOM 321 CD2 PHE B 22 11.125 -4.834 1.037 1.00 0.00 C ATOM 322 CE1 PHE B 22 13.011 -5.222 3.074 1.00 0.00 C ATOM 323 CE2 PHE B 22 10.701 -5.157 2.333 1.00 0.00 C ATOM 324 CZ PHE B 22 11.643 -5.351 3.351 1.00 0.00 C ATOM 0 HA PHE B 22 13.894 -2.701 -1.645 1.00 0.00 H new ATOM 0 HB2 PHE B 22 12.118 -4.455 -1.338 1.00 0.00 H new ATOM 0 HB3 PHE B 22 13.723 -5.051 -0.962 1.00 0.00 H new ATOM 0 HD1 PHE B 22 14.489 -4.800 1.564 1.00 0.00 H new ATOM 0 HD2 PHE B 22 10.398 -4.685 0.252 1.00 0.00 H new ATOM 0 HE1 PHE B 22 13.738 -5.371 3.859 1.00 0.00 H new ATOM 0 HE2 PHE B 22 9.647 -5.256 2.547 1.00 0.00 H new ATOM 0 HZ PHE B 22 11.315 -5.600 4.350 1.00 0.00 H new ATOM 336 N VAL B 23 12.492 -0.707 -0.725 1.00 0.00 N ATOM 337 CA VAL B 23 11.411 0.283 -0.451 1.00 0.00 C ATOM 338 C VAL B 23 11.485 1.430 -1.459 1.00 0.00 C ATOM 339 O VAL B 23 12.039 1.300 -2.532 1.00 0.00 O ATOM 340 CB VAL B 23 11.552 0.816 0.986 1.00 0.00 C ATOM 341 CG1 VAL B 23 12.424 2.074 1.027 1.00 0.00 C ATOM 342 CG2 VAL B 23 10.167 1.152 1.533 1.00 0.00 C ATOM 0 H VAL B 23 13.310 -0.336 -1.208 1.00 0.00 H new ATOM 0 HA VAL B 23 10.440 -0.203 -0.553 1.00 0.00 H new ATOM 0 HB VAL B 23 12.028 0.046 1.593 1.00 0.00 H new ATOM 0 HG11 VAL B 23 12.505 2.427 2.055 1.00 0.00 H new ATOM 0 HG12 VAL B 23 13.417 1.841 0.644 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.971 2.851 0.411 1.00 0.00 H new ATOM 0 HG21 VAL B 23 10.260 1.530 2.551 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.702 1.912 0.905 1.00 0.00 H new ATOM 0 HG23 VAL B 23 9.549 0.254 1.534 1.00 0.00 H new ATOM 352 N ASN B 24 10.918 2.546 -1.111 1.00 0.00 N ATOM 353 CA ASN B 24 10.928 3.725 -2.026 1.00 0.00 C ATOM 354 C ASN B 24 10.027 3.444 -3.229 1.00 0.00 C ATOM 355 O ASN B 24 10.396 2.729 -4.139 1.00 0.00 O ATOM 356 CB ASN B 24 12.356 3.996 -2.511 1.00 0.00 C ATOM 357 CG ASN B 24 13.295 4.113 -1.309 1.00 0.00 C ATOM 358 OD1 ASN B 24 12.852 4.302 -0.193 1.00 0.00 O ATOM 359 ND2 ASN B 24 14.583 4.009 -1.491 1.00 0.00 N ATOM 0 H ASN B 24 10.441 2.698 -0.222 1.00 0.00 H new ATOM 0 HA ASN B 24 10.560 4.599 -1.489 1.00 0.00 H new ATOM 0 HB2 ASN B 24 12.687 3.190 -3.166 1.00 0.00 H new ATOM 0 HB3 ASN B 24 12.383 4.915 -3.097 1.00 0.00 H new ATOM 0 HD21 ASN B 24 15.218 4.086 -0.697 1.00 0.00 H new ATOM 0 HD22 ASN B 24 14.955 3.850 -2.428 1.00 0.00 H new ATOM 366 N GLN B 25 8.845 3.999 -3.242 1.00 0.00 N ATOM 367 CA GLN B 25 7.923 3.760 -4.388 1.00 0.00 C ATOM 368 C GLN B 25 6.961 4.941 -4.531 1.00 0.00 C ATOM 369 O GLN B 25 6.645 5.618 -3.573 1.00 0.00 O ATOM 370 CB GLN B 25 7.122 2.480 -4.138 1.00 0.00 C ATOM 371 CG GLN B 25 7.719 1.334 -4.957 1.00 0.00 C ATOM 372 CD GLN B 25 7.044 0.020 -4.559 1.00 0.00 C ATOM 373 OE1 GLN B 25 7.415 -0.595 -3.579 1.00 0.00 O ATOM 374 NE2 GLN B 25 6.059 -0.439 -5.282 1.00 0.00 N ATOM 0 H GLN B 25 8.479 4.607 -2.509 1.00 0.00 H new ATOM 0 HA GLN B 25 8.505 3.655 -5.304 1.00 0.00 H new ATOM 0 HB2 GLN B 25 7.139 2.230 -3.077 1.00 0.00 H new ATOM 0 HB3 GLN B 25 6.078 2.632 -4.413 1.00 0.00 H new ATOM 0 HG2 GLN B 25 7.577 1.521 -6.021 1.00 0.00 H new ATOM 0 HG3 GLN B 25 8.793 1.270 -4.785 1.00 0.00 H new ATOM 0 HE21 GLN B 25 5.747 0.077 -6.105 1.00 0.00 H new ATOM 0 HE22 GLN B 25 5.601 -1.313 -5.024 1.00 0.00 H new ATOM 383 N HIS B 26 6.491 5.189 -5.722 1.00 0.00 N ATOM 384 CA HIS B 26 5.547 6.321 -5.935 1.00 0.00 C ATOM 385 C HIS B 26 4.263 5.740 -6.526 1.00 0.00 C ATOM 386 O HIS B 26 4.301 4.748 -7.227 1.00 0.00 O ATOM 387 CB HIS B 26 6.159 7.298 -6.937 1.00 0.00 C ATOM 388 CG HIS B 26 6.004 8.709 -6.450 1.00 0.00 C ATOM 389 ND1 HIS B 26 6.773 9.187 -5.412 1.00 0.00 N ATOM 390 CD2 HIS B 26 5.217 9.738 -6.885 1.00 0.00 C ATOM 391 CE1 HIS B 26 6.443 10.473 -5.248 1.00 0.00 C ATOM 392 NE2 HIS B 26 5.495 10.858 -6.128 1.00 0.00 N ATOM 0 H HIS B 26 6.721 4.654 -6.560 1.00 0.00 H new ATOM 0 HA HIS B 26 5.345 6.842 -4.999 1.00 0.00 H new ATOM 0 HB2 HIS B 26 7.215 7.069 -7.080 1.00 0.00 H new ATOM 0 HB3 HIS B 26 5.675 7.186 -7.907 1.00 0.00 H new ATOM 0 HD2 HIS B 26 4.497 9.684 -7.688 1.00 0.00 H new ATOM 0 HE1 HIS B 26 6.881 11.122 -4.504 1.00 0.00 H new ATOM 0 HE2 HIS B 26 5.073 11.782 -6.215 1.00 0.00 H new ATOM 400 N LEU B 27 3.126 6.317 -6.259 1.00 0.00 N ATOM 401 CA LEU B 27 1.877 5.732 -6.832 1.00 0.00 C ATOM 402 C LEU B 27 0.792 6.801 -6.985 1.00 0.00 C ATOM 403 O LEU B 27 1.076 7.967 -7.056 1.00 0.00 O ATOM 404 CB LEU B 27 1.355 4.607 -5.924 1.00 0.00 C ATOM 405 CG LEU B 27 2.253 4.429 -4.699 1.00 0.00 C ATOM 406 CD1 LEU B 27 2.161 5.669 -3.810 1.00 0.00 C ATOM 407 CD2 LEU B 27 1.781 3.208 -3.915 1.00 0.00 C ATOM 0 H LEU B 27 3.004 7.150 -5.683 1.00 0.00 H new ATOM 0 HA LEU B 27 2.116 5.329 -7.816 1.00 0.00 H new ATOM 0 HB2 LEU B 27 0.338 4.836 -5.604 1.00 0.00 H new ATOM 0 HB3 LEU B 27 1.310 3.674 -6.485 1.00 0.00 H new ATOM 0 HG LEU B 27 3.286 4.291 -5.017 1.00 0.00 H new ATOM 0 HD11 LEU B 27 2.802 5.540 -2.938 1.00 0.00 H new ATOM 0 HD12 LEU B 27 2.486 6.545 -4.372 1.00 0.00 H new ATOM 0 HD13 LEU B 27 1.130 5.808 -3.485 1.00 0.00 H new ATOM 0 HD21 LEU B 27 2.414 3.071 -3.039 1.00 0.00 H new ATOM 0 HD22 LEU B 27 0.749 3.356 -3.597 1.00 0.00 H new ATOM 0 HD23 LEU B 27 1.842 2.323 -4.548 1.00 0.00 H new ATOM 419 N CYS B 28 -0.445 6.370 -7.055 1.00 0.00 N ATOM 420 CA CYS B 28 -1.632 7.277 -7.224 1.00 0.00 C ATOM 421 C CYS B 28 -2.708 6.531 -8.012 1.00 0.00 C ATOM 422 O CYS B 28 -2.414 5.722 -8.869 1.00 0.00 O ATOM 423 CB CYS B 28 -1.286 8.596 -7.946 1.00 0.00 C ATOM 424 SG CYS B 28 -1.344 9.981 -6.762 1.00 0.00 S ATOM 0 H CYS B 28 -0.693 5.382 -6.999 1.00 0.00 H new ATOM 0 HA CYS B 28 -1.986 7.547 -6.229 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -0.294 8.528 -8.392 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -1.990 8.771 -8.760 1.00 0.00 H new ATOM 429 N GLY B 29 -3.955 6.785 -7.721 1.00 0.00 N ATOM 430 CA GLY B 29 -5.049 6.082 -8.449 1.00 0.00 C ATOM 431 C GLY B 29 -4.822 4.569 -8.385 1.00 0.00 C ATOM 432 O GLY B 29 -4.528 4.016 -7.342 1.00 0.00 O ATOM 0 H GLY B 29 -4.263 7.449 -7.011 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -6.013 6.334 -8.007 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -5.078 6.412 -9.488 1.00 0.00 H new ATOM 436 N SER B 30 -4.959 3.895 -9.494 1.00 0.00 N ATOM 437 CA SER B 30 -4.756 2.420 -9.501 1.00 0.00 C ATOM 438 C SER B 30 -3.366 2.089 -8.955 1.00 0.00 C ATOM 439 O SER B 30 -3.211 1.212 -8.131 1.00 0.00 O ATOM 440 CB SER B 30 -4.880 1.895 -10.932 1.00 0.00 C ATOM 441 OG SER B 30 -4.407 2.885 -11.836 1.00 0.00 O ATOM 0 H SER B 30 -5.203 4.303 -10.396 1.00 0.00 H new ATOM 0 HA SER B 30 -5.512 1.949 -8.873 1.00 0.00 H new ATOM 0 HB2 SER B 30 -4.304 0.976 -11.046 1.00 0.00 H new ATOM 0 HB3 SER B 30 -5.919 1.650 -11.153 1.00 0.00 H new ATOM 0 HG SER B 30 -4.483 2.552 -12.755 1.00 0.00 H new ATOM 447 N ASP B 31 -2.352 2.783 -9.403 1.00 0.00 N ATOM 448 CA ASP B 31 -0.983 2.495 -8.890 1.00 0.00 C ATOM 449 C ASP B 31 -1.053 2.353 -7.375 1.00 0.00 C ATOM 450 O ASP B 31 -0.469 1.459 -6.793 1.00 0.00 O ATOM 451 CB ASP B 31 -0.039 3.643 -9.245 1.00 0.00 C ATOM 452 CG ASP B 31 -0.265 4.059 -10.700 1.00 0.00 C ATOM 453 OD1 ASP B 31 0.045 3.269 -11.577 1.00 0.00 O ATOM 454 OD2 ASP B 31 -0.746 5.160 -10.913 1.00 0.00 O ATOM 0 H ASP B 31 -2.413 3.530 -10.095 1.00 0.00 H new ATOM 0 HA ASP B 31 -0.609 1.576 -9.341 1.00 0.00 H new ATOM 0 HB2 ASP B 31 -0.214 4.490 -8.582 1.00 0.00 H new ATOM 0 HB3 ASP B 31 0.996 3.334 -9.101 1.00 0.00 H new ATOM 459 N LEU B 32 -1.778 3.224 -6.732 1.00 0.00 N ATOM 460 CA LEU B 32 -1.904 3.136 -5.255 1.00 0.00 C ATOM 461 C LEU B 32 -2.522 1.787 -4.892 1.00 0.00 C ATOM 462 O LEU B 32 -1.851 0.904 -4.398 1.00 0.00 O ATOM 463 CB LEU B 32 -2.799 4.272 -4.752 1.00 0.00 C ATOM 464 CG LEU B 32 -2.188 4.887 -3.491 1.00 0.00 C ATOM 465 CD1 LEU B 32 -1.326 6.093 -3.875 1.00 0.00 C ATOM 466 CD2 LEU B 32 -3.306 5.344 -2.551 1.00 0.00 C ATOM 0 H LEU B 32 -2.288 3.993 -7.167 1.00 0.00 H new ATOM 0 HA LEU B 32 -0.922 3.225 -4.790 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -2.906 5.033 -5.525 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -3.798 3.893 -4.537 1.00 0.00 H new ATOM 0 HG LEU B 32 -1.571 4.142 -2.989 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -0.891 6.530 -2.976 1.00 0.00 H new ATOM 0 HD12 LEU B 32 -0.528 5.772 -4.545 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -1.944 6.837 -4.378 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -2.870 5.782 -1.653 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -3.923 6.088 -3.055 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -3.922 4.488 -2.275 1.00 0.00 H new ATOM 478 N VAL B 33 -3.792 1.613 -5.142 1.00 0.00 N ATOM 479 CA VAL B 33 -4.434 0.310 -4.812 1.00 0.00 C ATOM 480 C VAL B 33 -3.528 -0.827 -5.282 1.00 0.00 C ATOM 481 O VAL B 33 -3.213 -1.732 -4.535 1.00 0.00 O ATOM 482 CB VAL B 33 -5.787 0.203 -5.519 1.00 0.00 C ATOM 483 CG1 VAL B 33 -6.776 1.167 -4.873 1.00 0.00 C ATOM 484 CG2 VAL B 33 -5.624 0.564 -6.996 1.00 0.00 C ATOM 0 H VAL B 33 -4.408 2.312 -5.557 1.00 0.00 H new ATOM 0 HA VAL B 33 -4.586 0.244 -3.735 1.00 0.00 H new ATOM 0 HB VAL B 33 -6.159 -0.818 -5.432 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -7.740 1.091 -5.376 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -6.896 0.914 -3.820 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -6.400 2.186 -4.961 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -6.589 0.487 -7.498 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -5.250 1.584 -7.082 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -4.917 -0.122 -7.462 1.00 0.00 H new ATOM 494 N GLU B 34 -3.099 -0.784 -6.513 1.00 0.00 N ATOM 495 CA GLU B 34 -2.210 -1.856 -7.025 1.00 0.00 C ATOM 496 C GLU B 34 -0.981 -1.958 -6.124 1.00 0.00 C ATOM 497 O GLU B 34 -0.559 -3.035 -5.758 1.00 0.00 O ATOM 498 CB GLU B 34 -1.771 -1.515 -8.448 1.00 0.00 C ATOM 499 CG GLU B 34 -2.611 -2.311 -9.447 1.00 0.00 C ATOM 500 CD GLU B 34 -4.071 -1.862 -9.362 1.00 0.00 C ATOM 501 OE1 GLU B 34 -4.340 -0.723 -9.705 1.00 0.00 O ATOM 502 OE2 GLU B 34 -4.894 -2.665 -8.953 1.00 0.00 O ATOM 0 H GLU B 34 -3.328 -0.051 -7.184 1.00 0.00 H new ATOM 0 HA GLU B 34 -2.743 -2.807 -7.029 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -1.887 -0.446 -8.629 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -0.714 -1.747 -8.579 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -2.232 -2.160 -10.458 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -2.535 -3.377 -9.234 1.00 0.00 H new ATOM 509 N ALA B 35 -0.405 -0.844 -5.762 1.00 0.00 N ATOM 510 CA ALA B 35 0.795 -0.883 -4.883 1.00 0.00 C ATOM 511 C ALA B 35 0.465 -1.671 -3.613 1.00 0.00 C ATOM 512 O ALA B 35 1.088 -2.669 -3.312 1.00 0.00 O ATOM 513 CB ALA B 35 1.204 0.541 -4.511 1.00 0.00 C ATOM 0 H ALA B 35 -0.714 0.089 -6.037 1.00 0.00 H new ATOM 0 HA ALA B 35 1.618 -1.367 -5.409 1.00 0.00 H new ATOM 0 HB1 ALA B 35 2.083 0.511 -3.867 1.00 0.00 H new ATOM 0 HB2 ALA B 35 1.437 1.101 -5.417 1.00 0.00 H new ATOM 0 HB3 ALA B 35 0.384 1.029 -3.983 1.00 0.00 H new ATOM 519 N LEU B 36 -0.517 -1.239 -2.867 1.00 0.00 N ATOM 520 CA LEU B 36 -0.882 -1.983 -1.629 1.00 0.00 C ATOM 521 C LEU B 36 -1.185 -3.428 -2.010 1.00 0.00 C ATOM 522 O LEU B 36 -1.087 -4.337 -1.208 1.00 0.00 O ATOM 523 CB LEU B 36 -2.132 -1.359 -0.991 1.00 0.00 C ATOM 524 CG LEU B 36 -1.931 0.143 -0.729 1.00 0.00 C ATOM 525 CD1 LEU B 36 -0.448 0.466 -0.526 1.00 0.00 C ATOM 526 CD2 LEU B 36 -2.465 0.944 -1.916 1.00 0.00 C ATOM 0 H LEU B 36 -1.078 -0.409 -3.060 1.00 0.00 H new ATOM 0 HA LEU B 36 -0.059 -1.938 -0.916 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -2.990 -1.505 -1.647 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -2.358 -1.867 -0.054 1.00 0.00 H new ATOM 0 HG LEU B 36 -2.474 0.412 0.177 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -0.330 1.534 -0.342 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -0.067 -0.093 0.329 1.00 0.00 H new ATOM 0 HD13 LEU B 36 0.111 0.188 -1.420 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -2.323 2.009 -1.730 1.00 0.00 H new ATOM 0 HD22 LEU B 36 -1.927 0.658 -2.820 1.00 0.00 H new ATOM 0 HD23 LEU B 36 -3.527 0.737 -2.046 1.00 0.00 H new ATOM 538 N TYR B 37 -1.551 -3.638 -3.241 1.00 0.00 N ATOM 539 CA TYR B 37 -1.868 -5.013 -3.707 1.00 0.00 C ATOM 540 C TYR B 37 -0.565 -5.759 -4.008 1.00 0.00 C ATOM 541 O TYR B 37 -0.545 -6.968 -4.112 1.00 0.00 O ATOM 542 CB TYR B 37 -2.729 -4.937 -4.972 1.00 0.00 C ATOM 543 CG TYR B 37 -2.867 -6.357 -5.571 1.00 0.00 C ATOM 544 CD1 TYR B 37 -3.722 -7.316 -4.972 1.00 0.00 C ATOM 545 CD2 TYR B 37 -2.134 -6.732 -6.723 1.00 0.00 C ATOM 546 CE1 TYR B 37 -3.835 -8.602 -5.516 1.00 0.00 C ATOM 547 CE2 TYR B 37 -2.259 -8.022 -7.254 1.00 0.00 C ATOM 548 CZ TYR B 37 -3.108 -8.952 -6.653 1.00 0.00 C ATOM 549 OH TYR B 37 -3.224 -10.222 -7.181 1.00 0.00 O ATOM 0 H TYR B 37 -1.645 -2.910 -3.950 1.00 0.00 H new ATOM 0 HA TYR B 37 -2.418 -5.547 -2.932 1.00 0.00 H new ATOM 0 HB2 TYR B 37 -3.712 -4.531 -4.735 1.00 0.00 H new ATOM 0 HB3 TYR B 37 -2.273 -4.264 -5.698 1.00 0.00 H new ATOM 0 HD1 TYR B 37 -4.289 -7.054 -4.091 1.00 0.00 H new ATOM 0 HD2 TYR B 37 -1.474 -6.019 -7.195 1.00 0.00 H new ATOM 0 HE1 TYR B 37 -4.489 -9.326 -5.052 1.00 0.00 H new ATOM 0 HE2 TYR B 37 -1.695 -8.298 -8.133 1.00 0.00 H new ATOM 0 HH TYR B 37 -2.652 -10.301 -7.973 1.00 0.00 H new ATOM 559 N LEU B 38 0.529 -5.052 -4.132 1.00 0.00 N ATOM 560 CA LEU B 38 1.825 -5.738 -4.406 1.00 0.00 C ATOM 561 C LEU B 38 2.412 -6.220 -3.081 1.00 0.00 C ATOM 562 O LEU B 38 2.715 -7.383 -2.905 1.00 0.00 O ATOM 563 CB LEU B 38 2.819 -4.776 -5.065 1.00 0.00 C ATOM 564 CG LEU B 38 2.073 -3.764 -5.930 1.00 0.00 C ATOM 565 CD1 LEU B 38 3.083 -2.897 -6.685 1.00 0.00 C ATOM 566 CD2 LEU B 38 1.187 -4.501 -6.932 1.00 0.00 C ATOM 0 H LEU B 38 0.580 -4.036 -4.056 1.00 0.00 H new ATOM 0 HA LEU B 38 1.647 -6.576 -5.080 1.00 0.00 H new ATOM 0 HB2 LEU B 38 3.396 -4.257 -4.300 1.00 0.00 H new ATOM 0 HB3 LEU B 38 3.528 -5.335 -5.675 1.00 0.00 H new ATOM 0 HG LEU B 38 1.453 -3.132 -5.294 1.00 0.00 H new ATOM 0 HD11 LEU B 38 2.551 -2.174 -7.303 1.00 0.00 H new ATOM 0 HD12 LEU B 38 3.715 -2.369 -5.971 1.00 0.00 H new ATOM 0 HD13 LEU B 38 3.703 -3.530 -7.319 1.00 0.00 H new ATOM 0 HD21 LEU B 38 0.655 -3.777 -7.549 1.00 0.00 H new ATOM 0 HD22 LEU B 38 1.806 -5.134 -7.568 1.00 0.00 H new ATOM 0 HD23 LEU B 38 0.467 -5.119 -6.395 1.00 0.00 H new ATOM 578 N VAL B 39 2.570 -5.325 -2.144 1.00 0.00 N ATOM 579 CA VAL B 39 3.131 -5.714 -0.823 1.00 0.00 C ATOM 580 C VAL B 39 2.307 -6.867 -0.249 1.00 0.00 C ATOM 581 O VAL B 39 2.837 -7.802 0.317 1.00 0.00 O ATOM 582 CB VAL B 39 3.073 -4.507 0.120 1.00 0.00 C ATOM 583 CG1 VAL B 39 3.498 -3.250 -0.641 1.00 0.00 C ATOM 584 CG2 VAL B 39 1.644 -4.322 0.640 1.00 0.00 C ATOM 0 H VAL B 39 2.333 -4.337 -2.239 1.00 0.00 H new ATOM 0 HA VAL B 39 4.167 -6.034 -0.934 1.00 0.00 H new ATOM 0 HB VAL B 39 3.745 -4.676 0.962 1.00 0.00 H new ATOM 0 HG11 VAL B 39 3.458 -2.389 0.027 1.00 0.00 H new ATOM 0 HG12 VAL B 39 4.516 -3.375 -1.011 1.00 0.00 H new ATOM 0 HG13 VAL B 39 2.824 -3.088 -1.482 1.00 0.00 H new ATOM 0 HG21 VAL B 39 1.609 -3.463 1.310 1.00 0.00 H new ATOM 0 HG22 VAL B 39 0.970 -4.155 -0.200 1.00 0.00 H new ATOM 0 HG23 VAL B 39 1.335 -5.216 1.181 1.00 0.00 H new ATOM 594 N CYS B 40 1.011 -6.804 -0.393 1.00 0.00 N ATOM 595 CA CYS B 40 0.147 -7.894 0.140 1.00 0.00 C ATOM 596 C CYS B 40 -0.232 -8.843 -0.999 1.00 0.00 C ATOM 597 O CYS B 40 -1.167 -9.611 -0.893 1.00 0.00 O ATOM 598 CB CYS B 40 -1.124 -7.289 0.739 1.00 0.00 C ATOM 599 SG CYS B 40 -0.717 -6.420 2.274 1.00 0.00 S ATOM 0 H CYS B 40 0.514 -6.044 -0.857 1.00 0.00 H new ATOM 0 HA CYS B 40 0.687 -8.444 0.911 1.00 0.00 H new ATOM 0 HB2 CYS B 40 -1.580 -6.599 0.029 1.00 0.00 H new ATOM 0 HB3 CYS B 40 -1.855 -8.074 0.936 1.00 0.00 H new ATOM 604 N GLY B 41 0.483 -8.792 -2.090 1.00 0.00 N ATOM 605 CA GLY B 41 0.157 -9.688 -3.236 1.00 0.00 C ATOM 606 C GLY B 41 0.909 -11.013 -3.092 1.00 0.00 C ATOM 607 O GLY B 41 0.658 -11.958 -3.812 1.00 0.00 O ATOM 0 H GLY B 41 1.278 -8.170 -2.237 1.00 0.00 H new ATOM 0 HA2 GLY B 41 -0.917 -9.871 -3.271 1.00 0.00 H new ATOM 0 HA3 GLY B 41 0.429 -9.206 -4.175 1.00 0.00 H new ATOM 611 N GLU B 42 1.828 -11.093 -2.171 1.00 0.00 N ATOM 612 CA GLU B 42 2.589 -12.362 -1.992 1.00 0.00 C ATOM 613 C GLU B 42 1.705 -13.387 -1.284 1.00 0.00 C ATOM 614 O GLU B 42 1.880 -14.581 -1.426 1.00 0.00 O ATOM 615 CB GLU B 42 3.838 -12.098 -1.151 1.00 0.00 C ATOM 616 CG GLU B 42 3.425 -11.717 0.272 1.00 0.00 C ATOM 617 CD GLU B 42 4.608 -11.065 0.989 1.00 0.00 C ATOM 618 OE1 GLU B 42 5.694 -11.616 0.918 1.00 0.00 O ATOM 619 OE2 GLU B 42 4.408 -10.027 1.597 1.00 0.00 O ATOM 0 H GLU B 42 2.085 -10.337 -1.536 1.00 0.00 H new ATOM 0 HA GLU B 42 2.886 -12.747 -2.967 1.00 0.00 H new ATOM 0 HB2 GLU B 42 4.471 -12.985 -1.132 1.00 0.00 H new ATOM 0 HB3 GLU B 42 4.427 -11.296 -1.597 1.00 0.00 H new ATOM 0 HG2 GLU B 42 2.579 -11.030 0.245 1.00 0.00 H new ATOM 0 HG3 GLU B 42 3.099 -12.603 0.817 1.00 0.00 H new ATOM 626 N ARG B 43 0.757 -12.926 -0.522 1.00 0.00 N ATOM 627 CA ARG B 43 -0.145 -13.864 0.200 1.00 0.00 C ATOM 628 C ARG B 43 -1.459 -14.003 -0.571 1.00 0.00 C ATOM 629 O ARG B 43 -1.600 -13.507 -1.671 1.00 0.00 O ATOM 630 CB ARG B 43 -0.432 -13.311 1.596 1.00 0.00 C ATOM 631 CG ARG B 43 -1.323 -12.074 1.476 1.00 0.00 C ATOM 632 CD ARG B 43 -1.384 -11.354 2.824 1.00 0.00 C ATOM 633 NE ARG B 43 -2.800 -11.274 3.278 1.00 0.00 N ATOM 634 CZ ARG B 43 -3.148 -10.399 4.181 1.00 0.00 C ATOM 635 NH1 ARG B 43 -3.505 -9.197 3.822 1.00 0.00 N ATOM 636 NH2 ARG B 43 -3.139 -10.727 5.444 1.00 0.00 N ATOM 0 H ARG B 43 0.566 -11.936 -0.367 1.00 0.00 H new ATOM 0 HA ARG B 43 0.332 -14.840 0.282 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -0.923 -14.069 2.206 1.00 0.00 H new ATOM 0 HB3 ARG B 43 0.501 -13.054 2.097 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -0.931 -11.403 0.711 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -2.325 -12.364 1.162 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -0.784 -11.887 3.561 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -0.962 -10.353 2.734 1.00 0.00 H new ATOM 0 HE ARG B 43 -3.498 -11.904 2.883 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -3.512 -8.941 2.835 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -3.777 -8.513 4.528 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -2.860 -11.667 5.725 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -3.411 -10.043 6.150 1.00 0.00 H new ATOM 650 N GLY B 44 -2.422 -14.675 -0.002 1.00 0.00 N ATOM 651 CA GLY B 44 -3.726 -14.845 -0.703 1.00 0.00 C ATOM 652 C GLY B 44 -4.228 -13.485 -1.192 1.00 0.00 C ATOM 653 O GLY B 44 -4.272 -12.524 -0.449 1.00 0.00 O ATOM 0 H GLY B 44 -2.362 -15.113 0.917 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -3.611 -15.526 -1.546 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -4.457 -15.293 -0.029 1.00 0.00 H new ATOM 657 N GLY B 45 -4.606 -13.397 -2.438 1.00 0.00 N ATOM 658 CA GLY B 45 -5.105 -12.100 -2.978 1.00 0.00 C ATOM 659 C GLY B 45 -6.358 -11.672 -2.214 1.00 0.00 C ATOM 660 O GLY B 45 -7.276 -12.444 -2.022 1.00 0.00 O ATOM 0 H GLY B 45 -4.591 -14.168 -3.106 1.00 0.00 H new ATOM 0 HA2 GLY B 45 -4.333 -11.336 -2.887 1.00 0.00 H new ATOM 0 HA3 GLY B 45 -5.331 -12.200 -4.040 1.00 0.00 H new ATOM 664 N PHE B 46 -6.403 -10.443 -1.778 1.00 0.00 N ATOM 665 CA PHE B 46 -7.597 -9.960 -1.029 1.00 0.00 C ATOM 666 C PHE B 46 -7.617 -8.428 -1.040 1.00 0.00 C ATOM 667 O PHE B 46 -8.393 -7.820 -1.750 1.00 0.00 O ATOM 668 CB PHE B 46 -7.538 -10.473 0.414 1.00 0.00 C ATOM 669 CG PHE B 46 -8.976 -10.437 1.021 1.00 0.00 C ATOM 670 CD1 PHE B 46 -10.014 -9.671 0.410 1.00 0.00 C ATOM 671 CD2 PHE B 46 -9.294 -11.167 2.194 1.00 0.00 C ATOM 672 CE1 PHE B 46 -11.300 -9.648 0.965 1.00 0.00 C ATOM 673 CE2 PHE B 46 -10.587 -11.129 2.731 1.00 0.00 C ATOM 674 CZ PHE B 46 -11.584 -10.373 2.120 1.00 0.00 C ATOM 0 H PHE B 46 -5.664 -9.752 -1.908 1.00 0.00 H new ATOM 0 HA PHE B 46 -8.505 -10.334 -1.503 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -7.144 -11.489 0.437 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -6.863 -9.856 1.007 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -9.806 -9.105 -0.486 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -8.531 -11.759 2.679 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -12.077 -9.064 0.494 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -10.812 -11.690 3.626 1.00 0.00 H new ATOM 0 HZ PHE B 46 -12.578 -10.349 2.542 1.00 0.00 H new ATOM 684 N TYR B 47 -6.762 -7.805 -0.267 1.00 0.00 N ATOM 685 CA TYR B 47 -6.716 -6.312 -0.231 1.00 0.00 C ATOM 686 C TYR B 47 -8.129 -5.735 -0.348 1.00 0.00 C ATOM 687 O TYR B 47 -8.442 -5.026 -1.284 1.00 0.00 O ATOM 688 CB TYR B 47 -5.863 -5.803 -1.393 1.00 0.00 C ATOM 689 CG TYR B 47 -5.793 -4.246 -1.315 1.00 0.00 C ATOM 690 CD1 TYR B 47 -5.215 -3.595 -0.187 1.00 0.00 C ATOM 691 CD2 TYR B 47 -6.313 -3.432 -2.356 1.00 0.00 C ATOM 692 CE1 TYR B 47 -5.163 -2.197 -0.121 1.00 0.00 C ATOM 693 CE2 TYR B 47 -6.251 -2.035 -2.268 1.00 0.00 C ATOM 694 CZ TYR B 47 -5.677 -1.422 -1.157 1.00 0.00 C ATOM 695 OH TYR B 47 -5.621 -0.045 -1.081 1.00 0.00 O ATOM 0 H TYR B 47 -6.090 -8.270 0.344 1.00 0.00 H new ATOM 0 HA TYR B 47 -6.280 -5.994 0.716 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -4.861 -6.230 -1.342 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -6.294 -6.115 -2.344 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -4.814 -4.185 0.624 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -6.760 -3.894 -3.224 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -4.721 -1.717 0.740 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -6.651 -1.429 -3.068 1.00 0.00 H new ATOM 0 HH TYR B 47 -6.022 0.344 -1.886 1.00 0.00 H new