USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 420 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 TYR OH : rot 15:sc= -0.439 USER MOD Set 1.2: A 11 TYR OH : rot 51:sc= -0.795 USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -126:sc= -0.336 (180deg=-3.36!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.335 K(o=-0.34,f=0.69) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc=-0.00316 X(o=-0.0032,f=-0.42) USER MOD Single : A 20 ASN : amide:sc= -0.265 X(o=-0.27,f=-0.27) USER MOD Single : A 21 GLN : amide:sc= -0.456 X(o=-0.46,f=-0.31) USER MOD Single : A 23 ASN : amide:sc= 0.0302 K(o=0.03,f=-5.5!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.276 X(o=-0.28,f=-0.36) USER MOD Single : A 34 SER OG : rot 180:sc= -0.0232 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.741 K(o=-0.74,f=-2.1) USER MOD Single : A 46 GLN : amide:sc= -1.81 K(o=-1.8,f=-5.9!) USER MOD Single : A 51 TYR OH : rot 21:sc= -0.357 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 7.832 -3.239 -2.515 1.00 0.00 N ATOM 2 CA GLN A 1 8.171 -2.495 -3.723 1.00 0.00 C ATOM 3 C GLN A 1 8.188 -0.995 -3.451 1.00 0.00 C ATOM 4 O GLN A 1 7.244 -0.447 -2.881 1.00 0.00 O ATOM 5 CB GLN A 1 7.175 -2.813 -4.839 1.00 0.00 C ATOM 6 CG GLN A 1 7.810 -2.883 -6.219 1.00 0.00 C ATOM 7 CD GLN A 1 6.902 -2.343 -7.307 1.00 0.00 C ATOM 8 OE1 GLN A 1 5.985 -3.027 -7.763 1.00 0.00 O ATOM 9 NE2 GLN A 1 7.153 -1.110 -7.729 1.00 0.00 N ATOM 0 H1 GLN A 1 7.827 -4.258 -2.725 1.00 0.00 H new ATOM 0 H2 GLN A 1 8.537 -3.041 -1.776 1.00 0.00 H new ATOM 0 H3 GLN A 1 6.890 -2.949 -2.182 1.00 0.00 H new ATOM 0 HA GLN A 1 9.169 -2.799 -4.040 1.00 0.00 H new ATOM 0 HB2 GLN A 1 6.691 -3.765 -4.622 1.00 0.00 H new ATOM 0 HB3 GLN A 1 6.394 -2.052 -4.846 1.00 0.00 H new ATOM 0 HG2 GLN A 1 8.742 -2.318 -6.215 1.00 0.00 H new ATOM 0 HG3 GLN A 1 8.066 -3.918 -6.445 1.00 0.00 H new ATOM 0 HE21 GLN A 1 7.923 -0.579 -7.323 1.00 0.00 H new ATOM 0 HE22 GLN A 1 6.575 -0.693 -8.459 1.00 0.00 H new ATOM 18 N ASP A 2 9.266 -0.336 -3.862 1.00 0.00 N ATOM 19 CA ASP A 2 9.405 1.102 -3.664 1.00 0.00 C ATOM 20 C ASP A 2 8.185 1.845 -4.199 1.00 0.00 C ATOM 21 O ASP A 2 7.855 1.749 -5.382 1.00 0.00 O ATOM 22 CB ASP A 2 10.671 1.613 -4.352 1.00 0.00 C ATOM 23 CG ASP A 2 11.927 1.294 -3.565 1.00 0.00 C ATOM 24 OD1 ASP A 2 12.261 2.066 -2.643 1.00 0.00 O ATOM 25 OD2 ASP A 2 12.577 0.273 -3.873 1.00 0.00 O ATOM 0 H ASP A 2 10.056 -0.775 -4.334 1.00 0.00 H new ATOM 0 HA ASP A 2 9.482 1.290 -2.593 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.746 1.170 -5.345 1.00 0.00 H new ATOM 0 HB3 ASP A 2 10.596 2.692 -4.489 1.00 0.00 H new ATOM 30 N LYS A 3 7.517 2.585 -3.321 1.00 0.00 N ATOM 31 CA LYS A 3 6.333 3.345 -3.704 1.00 0.00 C ATOM 32 C LYS A 3 6.714 4.745 -4.174 1.00 0.00 C ATOM 33 O LYS A 3 5.972 5.383 -4.922 1.00 0.00 O ATOM 34 CB LYS A 3 5.359 3.439 -2.527 1.00 0.00 C ATOM 35 CG LYS A 3 4.030 4.080 -2.887 1.00 0.00 C ATOM 36 CD LYS A 3 3.182 4.335 -1.652 1.00 0.00 C ATOM 37 CE LYS A 3 3.271 5.786 -1.205 1.00 0.00 C ATOM 38 NZ LYS A 3 1.931 6.434 -1.156 1.00 0.00 N ATOM 0 H LYS A 3 7.776 2.675 -2.338 1.00 0.00 H new ATOM 0 HA LYS A 3 5.848 2.823 -4.529 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.176 2.438 -2.137 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.825 4.013 -1.726 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.208 5.021 -3.408 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.487 3.432 -3.575 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.143 4.081 -1.864 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.511 3.683 -0.843 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.734 5.835 -0.220 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.917 6.338 -1.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.034 7.422 -0.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.499 6.410 -2.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.323 5.923 -0.485 1.00 0.00 H new ATOM 52 N CYS A 4 7.875 5.217 -3.733 1.00 0.00 N ATOM 53 CA CYS A 4 8.356 6.541 -4.110 1.00 0.00 C ATOM 54 C CYS A 4 8.332 6.718 -5.625 1.00 0.00 C ATOM 55 O CYS A 4 8.126 7.822 -6.130 1.00 0.00 O ATOM 56 CB CYS A 4 9.775 6.761 -3.582 1.00 0.00 C ATOM 57 SG CYS A 4 9.853 7.176 -1.810 1.00 0.00 S ATOM 0 H CYS A 4 8.501 4.702 -3.114 1.00 0.00 H new ATOM 0 HA CYS A 4 7.691 7.281 -3.665 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.361 5.859 -3.759 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.243 7.563 -4.153 1.00 0.00 H new ATOM 62 N LYS A 5 8.543 5.622 -6.347 1.00 0.00 N ATOM 63 CA LYS A 5 8.544 5.653 -7.804 1.00 0.00 C ATOM 64 C LYS A 5 7.148 5.380 -8.356 1.00 0.00 C ATOM 65 O LYS A 5 6.405 4.561 -7.815 1.00 0.00 O ATOM 66 CB LYS A 5 9.533 4.624 -8.356 1.00 0.00 C ATOM 67 CG LYS A 5 10.987 4.986 -8.113 1.00 0.00 C ATOM 68 CD LYS A 5 11.907 4.297 -9.107 1.00 0.00 C ATOM 69 CE LYS A 5 13.024 3.542 -8.402 1.00 0.00 C ATOM 70 NZ LYS A 5 13.483 2.366 -9.193 1.00 0.00 N ATOM 0 H LYS A 5 8.716 4.700 -5.945 1.00 0.00 H new ATOM 0 HA LYS A 5 8.852 6.650 -8.121 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.328 3.655 -7.901 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.369 4.514 -9.428 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.112 6.066 -8.189 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.269 4.703 -7.099 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.329 3.605 -9.720 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.336 5.038 -9.781 1.00 0.00 H new ATOM 0 HE2 LYS A 5 13.864 4.214 -8.230 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.676 3.209 -7.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 13.437 1.511 -8.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 12.870 2.246 -10.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.463 2.519 -9.505 1.00 0.00 H new ATOM 84 N LYS A 6 6.798 6.070 -9.436 1.00 0.00 N ATOM 85 CA LYS A 6 5.493 5.900 -10.063 1.00 0.00 C ATOM 86 C LYS A 6 5.640 5.577 -11.547 1.00 0.00 C ATOM 87 O LYS A 6 6.468 6.167 -12.242 1.00 0.00 O ATOM 88 CB LYS A 6 4.652 7.166 -9.888 1.00 0.00 C ATOM 89 CG LYS A 6 3.783 7.152 -8.642 1.00 0.00 C ATOM 90 CD LYS A 6 4.258 8.169 -7.619 1.00 0.00 C ATOM 91 CE LYS A 6 3.285 8.287 -6.456 1.00 0.00 C ATOM 92 NZ LYS A 6 2.334 9.418 -6.641 1.00 0.00 N ATOM 0 H LYS A 6 7.401 6.753 -9.896 1.00 0.00 H new ATOM 0 HA LYS A 6 4.989 5.065 -9.575 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.315 8.030 -9.848 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.015 7.293 -10.763 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.750 7.365 -8.916 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.796 6.156 -8.199 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.240 7.879 -7.245 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.374 9.141 -8.098 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.727 7.356 -6.354 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.842 8.428 -5.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.688 9.465 -5.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.865 10.309 -6.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.784 9.271 -7.512 1.00 0.00 H new ATOM 106 N VAL A 7 4.832 4.637 -12.026 1.00 0.00 N ATOM 107 CA VAL A 7 4.870 4.237 -13.427 1.00 0.00 C ATOM 108 C VAL A 7 4.119 5.232 -14.304 1.00 0.00 C ATOM 109 O VAL A 7 3.022 5.673 -13.960 1.00 0.00 O ATOM 110 CB VAL A 7 4.266 2.834 -13.628 1.00 0.00 C ATOM 111 CG1 VAL A 7 2.861 2.771 -13.048 1.00 0.00 C ATOM 112 CG2 VAL A 7 4.260 2.463 -15.103 1.00 0.00 C ATOM 0 H VAL A 7 4.143 4.138 -11.464 1.00 0.00 H new ATOM 0 HA VAL A 7 5.919 4.218 -13.721 1.00 0.00 H new ATOM 0 HB VAL A 7 4.886 2.111 -13.098 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.450 1.773 -13.199 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.898 2.991 -11.981 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.228 3.504 -13.548 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.830 1.469 -15.226 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.664 3.188 -15.658 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.282 2.466 -15.483 1.00 0.00 H new ATOM 122 N TYR A 8 4.716 5.582 -15.438 1.00 0.00 N ATOM 123 CA TYR A 8 4.104 6.527 -16.364 1.00 0.00 C ATOM 124 C TYR A 8 2.932 5.887 -17.101 1.00 0.00 C ATOM 125 O TYR A 8 2.987 4.716 -17.477 1.00 0.00 O ATOM 126 CB TYR A 8 5.140 7.031 -17.370 1.00 0.00 C ATOM 127 CG TYR A 8 5.079 8.523 -17.607 1.00 0.00 C ATOM 128 CD1 TYR A 8 3.934 9.117 -18.125 1.00 0.00 C ATOM 129 CD2 TYR A 8 6.165 9.338 -17.315 1.00 0.00 C ATOM 130 CE1 TYR A 8 3.873 10.480 -18.344 1.00 0.00 C ATOM 131 CE2 TYR A 8 6.113 10.702 -17.529 1.00 0.00 C ATOM 132 CZ TYR A 8 4.965 11.268 -18.044 1.00 0.00 C ATOM 133 OH TYR A 8 4.910 12.626 -18.260 1.00 0.00 O ATOM 0 H TYR A 8 5.623 5.225 -15.738 1.00 0.00 H new ATOM 0 HA TYR A 8 3.728 7.371 -15.786 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.136 6.769 -17.015 1.00 0.00 H new ATOM 0 HB3 TYR A 8 4.994 6.515 -18.319 1.00 0.00 H new ATOM 0 HD1 TYR A 8 3.077 8.503 -18.360 1.00 0.00 H new ATOM 0 HD2 TYR A 8 7.066 8.898 -16.914 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.976 10.926 -18.748 1.00 0.00 H new ATOM 0 HE2 TYR A 8 6.966 11.322 -17.295 1.00 0.00 H new ATOM 0 HH TYR A 8 3.978 12.898 -18.394 1.00 0.00 H new ATOM 143 N GLU A 9 1.873 6.664 -17.304 1.00 0.00 N ATOM 144 CA GLU A 9 0.687 6.173 -17.996 1.00 0.00 C ATOM 145 C GLU A 9 1.073 5.377 -19.239 1.00 0.00 C ATOM 146 O GLU A 9 0.671 4.226 -19.402 1.00 0.00 O ATOM 147 CB GLU A 9 -0.222 7.340 -18.387 1.00 0.00 C ATOM 148 CG GLU A 9 -0.913 7.996 -17.203 1.00 0.00 C ATOM 149 CD GLU A 9 -2.347 8.384 -17.506 1.00 0.00 C ATOM 150 OE1 GLU A 9 -3.245 7.541 -17.299 1.00 0.00 O ATOM 151 OE2 GLU A 9 -2.572 9.529 -17.950 1.00 0.00 O ATOM 0 H GLU A 9 1.812 7.636 -16.999 1.00 0.00 H new ATOM 0 HA GLU A 9 0.148 5.513 -17.316 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.369 8.090 -18.913 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.978 6.982 -19.086 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.897 7.313 -16.354 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.355 8.884 -16.908 1.00 0.00 H new ATOM 158 N ASN A 10 1.857 6.000 -20.114 1.00 0.00 N ATOM 159 CA ASN A 10 2.297 5.350 -21.344 1.00 0.00 C ATOM 160 C ASN A 10 3.324 6.209 -22.075 1.00 0.00 C ATOM 161 O ASN A 10 3.007 7.295 -22.562 1.00 0.00 O ATOM 162 CB ASN A 10 1.100 5.078 -22.258 1.00 0.00 C ATOM 163 CG ASN A 10 0.103 6.220 -22.261 1.00 0.00 C ATOM 164 OD1 ASN A 10 0.390 7.307 -22.763 1.00 0.00 O ATOM 165 ND2 ASN A 10 -1.076 5.978 -21.700 1.00 0.00 N ATOM 0 H ASN A 10 2.200 6.953 -19.994 1.00 0.00 H new ATOM 0 HA ASN A 10 2.765 4.402 -21.078 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.454 4.906 -23.274 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.601 4.164 -21.936 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.787 6.708 -21.673 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.270 5.062 -21.296 1.00 0.00 H new ATOM 172 N TYR A 11 4.555 5.716 -22.148 1.00 0.00 N ATOM 173 CA TYR A 11 5.630 6.438 -22.818 1.00 0.00 C ATOM 174 C TYR A 11 6.255 5.587 -23.919 1.00 0.00 C ATOM 175 O TYR A 11 6.133 4.362 -23.937 1.00 0.00 O ATOM 176 CB TYR A 11 6.701 6.852 -21.808 1.00 0.00 C ATOM 177 CG TYR A 11 6.710 8.334 -21.507 1.00 0.00 C ATOM 178 CD1 TYR A 11 5.522 9.035 -21.338 1.00 0.00 C ATOM 179 CD2 TYR A 11 7.905 9.033 -21.393 1.00 0.00 C ATOM 180 CE1 TYR A 11 5.524 10.389 -21.064 1.00 0.00 C ATOM 181 CE2 TYR A 11 7.917 10.387 -21.118 1.00 0.00 C ATOM 182 CZ TYR A 11 6.724 11.061 -20.955 1.00 0.00 C ATOM 183 OH TYR A 11 6.732 12.409 -20.682 1.00 0.00 O ATOM 0 H TYR A 11 4.834 4.819 -21.751 1.00 0.00 H new ATOM 0 HA TYR A 11 5.204 7.332 -23.273 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.545 6.302 -20.880 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.680 6.561 -22.190 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.581 8.512 -21.422 1.00 0.00 H new ATOM 0 HD2 TYR A 11 8.841 8.509 -21.522 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.591 10.919 -20.936 1.00 0.00 H new ATOM 0 HE2 TYR A 11 8.855 10.915 -21.031 1.00 0.00 H new ATOM 0 HH TYR A 11 6.163 12.589 -19.904 1.00 0.00 H new ATOM 193 N PRO A 12 6.942 6.251 -24.860 1.00 0.00 N ATOM 194 CA PRO A 12 7.601 5.576 -25.982 1.00 0.00 C ATOM 195 C PRO A 12 8.809 4.759 -25.538 1.00 0.00 C ATOM 196 O PRO A 12 9.720 5.278 -24.893 1.00 0.00 O ATOM 197 CB PRO A 12 8.041 6.733 -26.883 1.00 0.00 C ATOM 198 CG PRO A 12 8.176 7.898 -25.964 1.00 0.00 C ATOM 199 CD PRO A 12 7.128 7.711 -24.901 1.00 0.00 C ATOM 0 HA PRO A 12 6.940 4.862 -26.473 1.00 0.00 H new ATOM 0 HB2 PRO A 12 8.985 6.510 -27.381 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.306 6.928 -27.664 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.173 7.936 -25.526 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.027 8.836 -26.499 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.458 8.101 -23.938 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.202 8.227 -25.154 1.00 0.00 H new ATOM 207 N VAL A 13 8.811 3.476 -25.888 1.00 0.00 N ATOM 208 CA VAL A 13 9.908 2.587 -25.527 1.00 0.00 C ATOM 209 C VAL A 13 11.190 2.970 -26.257 1.00 0.00 C ATOM 210 O VAL A 13 12.293 2.691 -25.786 1.00 0.00 O ATOM 211 CB VAL A 13 9.569 1.118 -25.845 1.00 0.00 C ATOM 212 CG1 VAL A 13 10.774 0.225 -25.595 1.00 0.00 C ATOM 213 CG2 VAL A 13 8.374 0.658 -25.024 1.00 0.00 C ATOM 0 H VAL A 13 8.065 3.030 -26.421 1.00 0.00 H new ATOM 0 HA VAL A 13 10.060 2.693 -24.453 1.00 0.00 H new ATOM 0 HB VAL A 13 9.306 1.044 -26.900 1.00 0.00 H new ATOM 0 HG11 VAL A 13 10.515 -0.808 -25.825 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.600 0.542 -26.231 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.072 0.300 -24.549 1.00 0.00 H new ATOM 0 HG21 VAL A 13 8.148 -0.382 -25.261 1.00 0.00 H new ATOM 0 HG22 VAL A 13 8.606 0.746 -23.963 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.510 1.280 -25.259 1.00 0.00 H new ATOM 223 N SER A 14 11.038 3.613 -27.410 1.00 0.00 N ATOM 224 CA SER A 14 12.184 4.033 -28.209 1.00 0.00 C ATOM 225 C SER A 14 13.003 5.087 -27.470 1.00 0.00 C ATOM 226 O SER A 14 14.230 5.008 -27.412 1.00 0.00 O ATOM 227 CB SER A 14 11.718 4.585 -29.557 1.00 0.00 C ATOM 228 OG SER A 14 12.753 4.514 -30.523 1.00 0.00 O ATOM 0 H SER A 14 10.132 3.855 -27.812 1.00 0.00 H new ATOM 0 HA SER A 14 12.816 3.161 -28.381 1.00 0.00 H new ATOM 0 HB2 SER A 14 10.852 4.021 -29.905 1.00 0.00 H new ATOM 0 HB3 SER A 14 11.397 5.620 -29.438 1.00 0.00 H new ATOM 0 HG SER A 14 12.429 4.871 -31.376 1.00 0.00 H new ATOM 234 N LYS A 15 12.315 6.075 -26.908 1.00 0.00 N ATOM 235 CA LYS A 15 12.976 7.146 -26.172 1.00 0.00 C ATOM 236 C LYS A 15 13.504 6.640 -24.833 1.00 0.00 C ATOM 237 O LYS A 15 14.515 7.130 -24.328 1.00 0.00 O ATOM 238 CB LYS A 15 12.008 8.309 -25.944 1.00 0.00 C ATOM 239 CG LYS A 15 11.531 8.964 -27.228 1.00 0.00 C ATOM 240 CD LYS A 15 10.686 10.195 -26.946 1.00 0.00 C ATOM 241 CE LYS A 15 10.686 11.154 -28.127 1.00 0.00 C ATOM 242 NZ LYS A 15 9.805 12.330 -27.886 1.00 0.00 N ATOM 0 H LYS A 15 11.299 6.156 -26.948 1.00 0.00 H new ATOM 0 HA LYS A 15 13.820 7.495 -26.767 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.143 7.947 -25.388 1.00 0.00 H new ATOM 0 HB3 LYS A 15 12.496 9.060 -25.322 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.391 9.244 -27.836 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.950 8.248 -27.809 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.663 9.892 -26.722 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.068 10.705 -26.062 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.703 11.495 -28.318 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.353 10.628 -29.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.832 12.960 -28.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.829 12.006 -27.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.137 12.847 -27.047 1.00 0.00 H new ATOM 256 N CYS A 16 12.816 5.657 -24.264 1.00 0.00 N ATOM 257 CA CYS A 16 13.216 5.084 -22.984 1.00 0.00 C ATOM 258 C CYS A 16 14.651 4.568 -23.044 1.00 0.00 C ATOM 259 O CYS A 16 15.330 4.476 -22.022 1.00 0.00 O ATOM 260 CB CYS A 16 12.269 3.947 -22.593 1.00 0.00 C ATOM 261 SG CYS A 16 11.604 4.082 -20.902 1.00 0.00 S ATOM 0 H CYS A 16 11.978 5.240 -24.669 1.00 0.00 H new ATOM 0 HA CYS A 16 13.162 5.869 -22.229 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.438 3.922 -23.298 1.00 0.00 H new ATOM 0 HB3 CYS A 16 12.798 2.999 -22.690 1.00 0.00 H new ATOM 266 N GLN A 17 15.104 4.233 -24.248 1.00 0.00 N ATOM 267 CA GLN A 17 16.457 3.726 -24.440 1.00 0.00 C ATOM 268 C GLN A 17 17.488 4.703 -23.884 1.00 0.00 C ATOM 269 O GLN A 17 18.609 4.315 -23.552 1.00 0.00 O ATOM 270 CB GLN A 17 16.724 3.476 -25.926 1.00 0.00 C ATOM 271 CG GLN A 17 16.315 2.088 -26.392 1.00 0.00 C ATOM 272 CD GLN A 17 17.196 1.564 -27.508 1.00 0.00 C ATOM 273 OE1 GLN A 17 17.774 2.337 -28.273 1.00 0.00 O ATOM 274 NE2 GLN A 17 17.304 0.244 -27.608 1.00 0.00 N ATOM 0 H GLN A 17 14.554 4.304 -25.104 1.00 0.00 H new ATOM 0 HA GLN A 17 16.546 2.784 -23.898 1.00 0.00 H new ATOM 0 HB2 GLN A 17 16.187 4.221 -26.514 1.00 0.00 H new ATOM 0 HB3 GLN A 17 17.786 3.619 -26.125 1.00 0.00 H new ATOM 0 HG2 GLN A 17 16.356 1.399 -25.548 1.00 0.00 H new ATOM 0 HG3 GLN A 17 15.280 2.114 -26.733 1.00 0.00 H new ATOM 0 HE21 GLN A 17 16.807 -0.359 -26.953 1.00 0.00 H new ATOM 0 HE22 GLN A 17 17.884 -0.166 -28.340 1.00 0.00 H new ATOM 283 N LEU A 18 17.102 5.970 -23.785 1.00 0.00 N ATOM 284 CA LEU A 18 17.994 7.003 -23.269 1.00 0.00 C ATOM 285 C LEU A 18 17.567 7.441 -21.871 1.00 0.00 C ATOM 286 O LEU A 18 16.480 7.987 -21.686 1.00 0.00 O ATOM 287 CB LEU A 18 18.010 8.208 -24.211 1.00 0.00 C ATOM 288 CG LEU A 18 18.325 7.909 -25.677 1.00 0.00 C ATOM 289 CD1 LEU A 18 18.272 9.184 -26.505 1.00 0.00 C ATOM 290 CD2 LEU A 18 19.688 7.245 -25.805 1.00 0.00 C ATOM 0 H LEU A 18 16.178 6.307 -24.055 1.00 0.00 H new ATOM 0 HA LEU A 18 18.999 6.585 -23.208 1.00 0.00 H new ATOM 0 HB2 LEU A 18 17.036 8.696 -24.161 1.00 0.00 H new ATOM 0 HB3 LEU A 18 18.744 8.924 -23.841 1.00 0.00 H new ATOM 0 HG LEU A 18 17.570 7.221 -26.058 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.499 8.952 -27.546 1.00 0.00 H new ATOM 0 HD12 LEU A 18 17.275 9.619 -26.439 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.004 9.896 -26.124 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.895 7.039 -26.855 1.00 0.00 H new ATOM 0 HD22 LEU A 18 20.455 7.909 -25.407 1.00 0.00 H new ATOM 0 HD23 LEU A 18 19.691 6.310 -25.245 1.00 0.00 H new ATOM 302 N ALA A 19 18.433 7.201 -20.892 1.00 0.00 N ATOM 303 CA ALA A 19 18.147 7.574 -19.512 1.00 0.00 C ATOM 304 C ALA A 19 17.939 9.079 -19.383 1.00 0.00 C ATOM 305 O ALA A 19 17.149 9.537 -18.558 1.00 0.00 O ATOM 306 CB ALA A 19 19.274 7.116 -18.597 1.00 0.00 C ATOM 0 H ALA A 19 19.338 6.750 -21.029 1.00 0.00 H new ATOM 0 HA ALA A 19 17.224 7.078 -19.211 1.00 0.00 H new ATOM 0 HB1 ALA A 19 19.047 7.401 -17.570 1.00 0.00 H new ATOM 0 HB2 ALA A 19 19.375 6.032 -18.659 1.00 0.00 H new ATOM 0 HB3 ALA A 19 20.208 7.586 -18.906 1.00 0.00 H new ATOM 312 N ASN A 20 18.653 9.844 -20.203 1.00 0.00 N ATOM 313 CA ASN A 20 18.546 11.298 -20.179 1.00 0.00 C ATOM 314 C ASN A 20 17.163 11.750 -20.639 1.00 0.00 C ATOM 315 O ASN A 20 16.735 12.865 -20.344 1.00 0.00 O ATOM 316 CB ASN A 20 19.622 11.924 -21.069 1.00 0.00 C ATOM 317 CG ASN A 20 20.930 11.158 -21.020 1.00 0.00 C ATOM 318 OD1 ASN A 20 21.374 10.603 -22.025 1.00 0.00 O ATOM 319 ND2 ASN A 20 21.553 11.125 -19.848 1.00 0.00 N ATOM 0 H ASN A 20 19.312 9.481 -20.892 1.00 0.00 H new ATOM 0 HA ASN A 20 18.694 11.631 -19.152 1.00 0.00 H new ATOM 0 HB2 ASN A 20 19.263 11.960 -22.098 1.00 0.00 H new ATOM 0 HB3 ASN A 20 19.795 12.954 -20.756 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.437 10.625 -19.754 1.00 0.00 H new ATOM 0 HD22 ASN A 20 21.148 11.600 -19.041 1.00 0.00 H new ATOM 326 N GLN A 21 16.472 10.875 -21.362 1.00 0.00 N ATOM 327 CA GLN A 21 15.138 11.185 -21.863 1.00 0.00 C ATOM 328 C GLN A 21 14.084 10.949 -20.786 1.00 0.00 C ATOM 329 O GLN A 21 13.319 11.852 -20.443 1.00 0.00 O ATOM 330 CB GLN A 21 14.823 10.336 -23.096 1.00 0.00 C ATOM 331 CG GLN A 21 15.176 11.015 -24.409 1.00 0.00 C ATOM 332 CD GLN A 21 13.998 11.747 -25.022 1.00 0.00 C ATOM 333 OE1 GLN A 21 13.534 11.400 -26.109 1.00 0.00 O ATOM 334 NE2 GLN A 21 13.506 12.766 -24.327 1.00 0.00 N ATOM 0 H GLN A 21 16.813 9.947 -21.614 1.00 0.00 H new ATOM 0 HA GLN A 21 15.118 12.239 -22.141 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.366 9.394 -23.026 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.761 10.092 -23.097 1.00 0.00 H new ATOM 0 HG2 GLN A 21 15.990 11.720 -24.242 1.00 0.00 H new ATOM 0 HG3 GLN A 21 15.541 10.268 -25.114 1.00 0.00 H new ATOM 0 HE21 GLN A 21 13.921 13.020 -23.430 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.713 13.295 -24.690 1.00 0.00 H new ATOM 343 N CYS A 22 14.048 9.731 -20.257 1.00 0.00 N ATOM 344 CA CYS A 22 13.087 9.376 -19.219 1.00 0.00 C ATOM 345 C CYS A 22 13.163 10.353 -18.050 1.00 0.00 C ATOM 346 O CYS A 22 12.140 10.820 -17.551 1.00 0.00 O ATOM 347 CB CYS A 22 13.343 7.951 -18.725 1.00 0.00 C ATOM 348 SG CYS A 22 11.851 7.091 -18.131 1.00 0.00 S ATOM 0 H CYS A 22 14.673 8.973 -20.530 1.00 0.00 H new ATOM 0 HA CYS A 22 12.087 9.430 -19.650 1.00 0.00 H new ATOM 0 HB2 CYS A 22 13.785 7.371 -19.535 1.00 0.00 H new ATOM 0 HB3 CYS A 22 14.076 7.983 -17.919 1.00 0.00 H new ATOM 353 N ASN A 23 14.383 10.657 -17.618 1.00 0.00 N ATOM 354 CA ASN A 23 14.593 11.579 -16.508 1.00 0.00 C ATOM 355 C ASN A 23 14.149 12.990 -16.880 1.00 0.00 C ATOM 356 O ASN A 23 13.334 13.599 -16.187 1.00 0.00 O ATOM 357 CB ASN A 23 16.067 11.588 -16.097 1.00 0.00 C ATOM 358 CG ASN A 23 16.276 12.156 -14.707 1.00 0.00 C ATOM 359 OD1 ASN A 23 16.165 11.443 -13.709 1.00 0.00 O ATOM 360 ND2 ASN A 23 16.580 13.447 -14.635 1.00 0.00 N ATOM 0 H ASN A 23 15.241 10.278 -18.020 1.00 0.00 H new ATOM 0 HA ASN A 23 13.990 11.238 -15.667 1.00 0.00 H new ATOM 0 HB2 ASN A 23 16.458 10.571 -16.134 1.00 0.00 H new ATOM 0 HB3 ASN A 23 16.638 12.175 -16.816 1.00 0.00 H new ATOM 0 HD21 ASN A 23 16.732 13.885 -13.727 1.00 0.00 H new ATOM 0 HD22 ASN A 23 16.662 14.000 -15.488 1.00 0.00 H new ATOM 367 N TYR A 24 14.689 13.503 -17.980 1.00 0.00 N ATOM 368 CA TYR A 24 14.350 14.843 -18.444 1.00 0.00 C ATOM 369 C TYR A 24 12.840 15.002 -18.596 1.00 0.00 C ATOM 370 O TYR A 24 12.261 15.992 -18.149 1.00 0.00 O ATOM 371 CB TYR A 24 15.040 15.133 -19.778 1.00 0.00 C ATOM 372 CG TYR A 24 14.811 16.539 -20.286 1.00 0.00 C ATOM 373 CD1 TYR A 24 15.302 17.638 -19.592 1.00 0.00 C ATOM 374 CD2 TYR A 24 14.104 16.768 -21.460 1.00 0.00 C ATOM 375 CE1 TYR A 24 15.094 18.924 -20.052 1.00 0.00 C ATOM 376 CE2 TYR A 24 13.892 18.050 -21.928 1.00 0.00 C ATOM 377 CZ TYR A 24 14.389 19.125 -21.220 1.00 0.00 C ATOM 378 OH TYR A 24 14.181 20.404 -21.682 1.00 0.00 O ATOM 0 H TYR A 24 15.363 13.011 -18.567 1.00 0.00 H new ATOM 0 HA TYR A 24 14.699 15.557 -17.698 1.00 0.00 H new ATOM 0 HB2 TYR A 24 16.111 14.966 -19.667 1.00 0.00 H new ATOM 0 HB3 TYR A 24 14.682 14.423 -20.524 1.00 0.00 H new ATOM 0 HD1 TYR A 24 15.856 17.484 -18.678 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.713 15.929 -22.016 1.00 0.00 H new ATOM 0 HE1 TYR A 24 15.481 19.767 -19.500 1.00 0.00 H new ATOM 0 HE2 TYR A 24 13.341 18.210 -22.843 1.00 0.00 H new ATOM 0 HH TYR A 24 13.668 20.371 -22.517 1.00 0.00 H new ATOM 388 N ASP A 25 12.209 14.018 -19.228 1.00 0.00 N ATOM 389 CA ASP A 25 10.766 14.046 -19.437 1.00 0.00 C ATOM 390 C ASP A 25 10.022 13.919 -18.112 1.00 0.00 C ATOM 391 O ASP A 25 9.143 14.724 -17.801 1.00 0.00 O ATOM 392 CB ASP A 25 10.345 12.920 -20.383 1.00 0.00 C ATOM 393 CG ASP A 25 9.272 13.356 -21.360 1.00 0.00 C ATOM 394 OD1 ASP A 25 8.524 14.302 -21.037 1.00 0.00 O ATOM 395 OD2 ASP A 25 9.179 12.751 -22.449 1.00 0.00 O ATOM 0 H ASP A 25 12.674 13.192 -19.604 1.00 0.00 H new ATOM 0 HA ASP A 25 10.507 15.004 -19.887 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.216 12.570 -20.937 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.979 12.076 -19.798 1.00 0.00 H new ATOM 400 N CYS A 26 10.379 12.902 -17.334 1.00 0.00 N ATOM 401 CA CYS A 26 9.745 12.668 -16.042 1.00 0.00 C ATOM 402 C CYS A 26 9.829 13.911 -15.161 1.00 0.00 C ATOM 403 O CYS A 26 8.853 14.298 -14.518 1.00 0.00 O ATOM 404 CB CYS A 26 10.403 11.482 -15.335 1.00 0.00 C ATOM 405 SG CYS A 26 9.893 11.275 -13.598 1.00 0.00 S ATOM 0 H CYS A 26 11.104 12.227 -17.576 1.00 0.00 H new ATOM 0 HA CYS A 26 8.694 12.440 -16.217 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.167 10.570 -15.883 1.00 0.00 H new ATOM 0 HB3 CYS A 26 11.485 11.605 -15.372 1.00 0.00 H new ATOM 410 N LYS A 27 11.003 14.532 -15.136 1.00 0.00 N ATOM 411 CA LYS A 27 11.218 15.732 -14.336 1.00 0.00 C ATOM 412 C LYS A 27 10.635 16.960 -15.029 1.00 0.00 C ATOM 413 O LYS A 27 10.686 18.069 -14.496 1.00 0.00 O ATOM 414 CB LYS A 27 12.712 15.940 -14.080 1.00 0.00 C ATOM 415 CG LYS A 27 13.007 16.884 -12.927 1.00 0.00 C ATOM 416 CD LYS A 27 14.062 17.911 -13.303 1.00 0.00 C ATOM 417 CE LYS A 27 13.516 18.936 -14.286 1.00 0.00 C ATOM 418 NZ LYS A 27 14.608 19.669 -14.985 1.00 0.00 N ATOM 0 H LYS A 27 11.821 14.224 -15.661 1.00 0.00 H new ATOM 0 HA LYS A 27 10.708 15.598 -13.382 1.00 0.00 H new ATOM 0 HB2 LYS A 27 13.175 14.975 -13.875 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.176 16.330 -14.986 1.00 0.00 H new ATOM 0 HG2 LYS A 27 12.091 17.394 -12.630 1.00 0.00 H new ATOM 0 HG3 LYS A 27 13.347 16.311 -12.064 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.414 18.418 -12.405 1.00 0.00 H new ATOM 0 HD3 LYS A 27 14.923 17.406 -13.742 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.886 18.435 -15.021 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.883 19.647 -13.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 14.196 20.358 -15.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 15.194 20.168 -14.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 15.197 18.994 -15.512 1.00 0.00 H new ATOM 432 N LEU A 28 10.079 16.754 -16.218 1.00 0.00 N ATOM 433 CA LEU A 28 9.485 17.844 -16.983 1.00 0.00 C ATOM 434 C LEU A 28 7.965 17.834 -16.855 1.00 0.00 C ATOM 435 O LEU A 28 7.354 18.846 -16.513 1.00 0.00 O ATOM 436 CB LEU A 28 9.884 17.737 -18.456 1.00 0.00 C ATOM 437 CG LEU A 28 9.260 18.767 -19.398 1.00 0.00 C ATOM 438 CD1 LEU A 28 9.702 20.173 -19.019 1.00 0.00 C ATOM 439 CD2 LEU A 28 9.628 18.461 -20.842 1.00 0.00 C ATOM 0 H LEU A 28 10.027 15.842 -16.673 1.00 0.00 H new ATOM 0 HA LEU A 28 9.860 18.784 -16.579 1.00 0.00 H new ATOM 0 HB2 LEU A 28 10.969 17.822 -18.525 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.619 16.741 -18.812 1.00 0.00 H new ATOM 0 HG LEU A 28 8.176 18.710 -19.301 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.248 20.893 -19.700 1.00 0.00 H new ATOM 0 HD12 LEU A 28 9.387 20.391 -17.998 1.00 0.00 H new ATOM 0 HD13 LEU A 28 10.788 20.244 -19.087 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.175 19.204 -21.498 1.00 0.00 H new ATOM 0 HD22 LEU A 28 10.712 18.489 -20.955 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.261 17.470 -21.109 1.00 0.00 H new ATOM 451 N ASP A 29 7.361 16.683 -17.129 1.00 0.00 N ATOM 452 CA ASP A 29 5.912 16.539 -17.042 1.00 0.00 C ATOM 453 C ASP A 29 5.486 16.193 -15.618 1.00 0.00 C ATOM 454 O ASP A 29 4.577 16.810 -15.064 1.00 0.00 O ATOM 455 CB ASP A 29 5.426 15.460 -18.010 1.00 0.00 C ATOM 456 CG ASP A 29 4.872 16.042 -19.295 1.00 0.00 C ATOM 457 OD1 ASP A 29 4.051 16.980 -19.216 1.00 0.00 O ATOM 458 OD2 ASP A 29 5.259 15.560 -20.381 1.00 0.00 O ATOM 0 H ASP A 29 7.852 15.836 -17.413 1.00 0.00 H new ATOM 0 HA ASP A 29 5.459 17.492 -17.317 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.252 14.788 -18.245 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.656 14.861 -17.524 1.00 0.00 H new ATOM 463 N LYS A 30 6.148 15.201 -15.033 1.00 0.00 N ATOM 464 CA LYS A 30 5.839 14.771 -13.674 1.00 0.00 C ATOM 465 C LYS A 30 6.609 15.602 -12.652 1.00 0.00 C ATOM 466 O LYS A 30 6.309 15.570 -11.459 1.00 0.00 O ATOM 467 CB LYS A 30 6.173 13.288 -13.497 1.00 0.00 C ATOM 468 CG LYS A 30 5.612 12.404 -14.597 1.00 0.00 C ATOM 469 CD LYS A 30 4.616 11.396 -14.049 1.00 0.00 C ATOM 470 CE LYS A 30 3.687 10.881 -15.138 1.00 0.00 C ATOM 471 NZ LYS A 30 2.363 10.473 -14.591 1.00 0.00 N ATOM 0 H LYS A 30 6.903 14.679 -15.479 1.00 0.00 H new ATOM 0 HA LYS A 30 4.772 14.919 -13.507 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.256 13.169 -13.464 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.785 12.949 -12.536 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.126 13.024 -15.351 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.427 11.878 -15.094 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.152 10.559 -13.601 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.028 11.858 -13.256 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.545 11.656 -15.891 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.151 10.031 -15.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.759 10.128 -15.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.495 9.716 -13.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.909 11.290 -14.135 1.00 0.00 H new ATOM 485 N HIS A 31 7.603 16.346 -13.129 1.00 0.00 N ATOM 486 CA HIS A 31 8.414 17.187 -12.257 1.00 0.00 C ATOM 487 C HIS A 31 8.985 16.376 -11.097 1.00 0.00 C ATOM 488 O HIS A 31 9.208 16.903 -10.008 1.00 0.00 O ATOM 489 CB HIS A 31 7.583 18.352 -11.719 1.00 0.00 C ATOM 490 CG HIS A 31 8.410 19.479 -11.181 1.00 0.00 C ATOM 491 ND1 HIS A 31 9.561 19.928 -11.795 1.00 0.00 N ATOM 492 CD2 HIS A 31 8.246 20.252 -10.082 1.00 0.00 C ATOM 493 CE1 HIS A 31 10.070 20.926 -11.095 1.00 0.00 C ATOM 494 NE2 HIS A 31 9.291 21.142 -10.051 1.00 0.00 N ATOM 0 H HIS A 31 7.865 16.383 -14.114 1.00 0.00 H new ATOM 0 HA HIS A 31 9.243 17.582 -12.844 1.00 0.00 H new ATOM 0 HB2 HIS A 31 6.943 18.730 -12.516 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.926 17.985 -10.930 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.443 20.182 -9.363 1.00 0.00 H new ATOM 0 HE1 HIS A 31 10.970 21.472 -11.336 1.00 0.00 H new ATOM 0 HE2 HIS A 31 9.441 21.855 -9.337 1.00 0.00 H new ATOM 502 N ALA A 32 9.218 15.090 -11.339 1.00 0.00 N ATOM 503 CA ALA A 32 9.763 14.206 -10.316 1.00 0.00 C ATOM 504 C ALA A 32 11.270 14.395 -10.174 1.00 0.00 C ATOM 505 O ALA A 32 11.944 14.815 -11.115 1.00 0.00 O ATOM 506 CB ALA A 32 9.440 12.756 -10.644 1.00 0.00 C ATOM 0 H ALA A 32 9.038 14.637 -12.235 1.00 0.00 H new ATOM 0 HA ALA A 32 9.299 14.463 -9.364 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.853 12.107 -9.871 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.359 12.625 -10.688 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.876 12.495 -11.608 1.00 0.00 H new ATOM 512 N ARG A 33 11.792 14.083 -8.992 1.00 0.00 N ATOM 513 CA ARG A 33 13.219 14.221 -8.727 1.00 0.00 C ATOM 514 C ARG A 33 14.043 13.549 -9.821 1.00 0.00 C ATOM 515 O ARG A 33 15.021 14.113 -10.311 1.00 0.00 O ATOM 516 CB ARG A 33 13.567 13.615 -7.366 1.00 0.00 C ATOM 517 CG ARG A 33 13.265 14.535 -6.194 1.00 0.00 C ATOM 518 CD ARG A 33 12.135 13.990 -5.335 1.00 0.00 C ATOM 519 NE ARG A 33 12.243 14.428 -3.946 1.00 0.00 N ATOM 520 CZ ARG A 33 11.930 15.652 -3.535 1.00 0.00 C ATOM 521 NH1 ARG A 33 11.491 16.554 -4.401 1.00 0.00 N ATOM 522 NH2 ARG A 33 12.056 15.975 -2.254 1.00 0.00 N ATOM 0 H ARG A 33 11.248 13.733 -8.203 1.00 0.00 H new ATOM 0 HA ARG A 33 13.460 15.284 -8.716 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.012 12.685 -7.239 1.00 0.00 H new ATOM 0 HB3 ARG A 33 14.626 13.359 -7.352 1.00 0.00 H new ATOM 0 HG2 ARG A 33 14.161 14.656 -5.585 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.996 15.524 -6.566 1.00 0.00 H new ATOM 0 HD2 ARG A 33 11.179 14.316 -5.744 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.144 12.901 -5.373 1.00 0.00 H new ATOM 0 HE ARG A 33 12.577 13.758 -3.254 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.393 16.309 -5.386 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.252 17.493 -4.082 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.393 15.283 -1.584 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.816 16.915 -1.939 1.00 0.00 H new ATOM 536 N SER A 34 13.640 12.340 -10.199 1.00 0.00 N ATOM 537 CA SER A 34 14.343 11.588 -11.232 1.00 0.00 C ATOM 538 C SER A 34 13.384 10.670 -11.984 1.00 0.00 C ATOM 539 O SER A 34 12.181 10.665 -11.726 1.00 0.00 O ATOM 540 CB SER A 34 15.474 10.765 -10.613 1.00 0.00 C ATOM 541 OG SER A 34 15.617 11.051 -9.232 1.00 0.00 O ATOM 0 H SER A 34 12.830 11.860 -9.805 1.00 0.00 H new ATOM 0 HA SER A 34 14.767 12.300 -11.940 1.00 0.00 H new ATOM 0 HB2 SER A 34 15.271 9.703 -10.748 1.00 0.00 H new ATOM 0 HB3 SER A 34 16.409 10.979 -11.131 1.00 0.00 H new ATOM 0 HG SER A 34 16.345 10.511 -8.860 1.00 0.00 H new ATOM 547 N GLY A 35 13.927 9.894 -12.918 1.00 0.00 N ATOM 548 CA GLY A 35 13.107 8.983 -13.694 1.00 0.00 C ATOM 549 C GLY A 35 13.932 7.966 -14.456 1.00 0.00 C ATOM 550 O GLY A 35 14.802 8.330 -15.246 1.00 0.00 O ATOM 0 H GLY A 35 14.920 9.881 -13.150 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.418 8.462 -13.028 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.500 9.554 -14.397 1.00 0.00 H new ATOM 554 N GLU A 36 13.661 6.686 -14.217 1.00 0.00 N ATOM 555 CA GLU A 36 14.388 5.614 -14.886 1.00 0.00 C ATOM 556 C GLU A 36 13.443 4.754 -15.720 1.00 0.00 C ATOM 557 O GLU A 36 12.223 4.914 -15.661 1.00 0.00 O ATOM 558 CB GLU A 36 15.114 4.743 -13.859 1.00 0.00 C ATOM 559 CG GLU A 36 14.183 3.883 -13.022 1.00 0.00 C ATOM 560 CD GLU A 36 14.653 3.738 -11.588 1.00 0.00 C ATOM 561 OE1 GLU A 36 14.363 4.641 -10.775 1.00 0.00 O ATOM 562 OE2 GLU A 36 15.311 2.723 -11.278 1.00 0.00 O ATOM 0 H GLU A 36 12.944 6.367 -13.566 1.00 0.00 H new ATOM 0 HA GLU A 36 15.122 6.068 -15.552 1.00 0.00 H new ATOM 0 HB2 GLU A 36 15.822 4.097 -14.379 1.00 0.00 H new ATOM 0 HB3 GLU A 36 15.695 5.385 -13.197 1.00 0.00 H new ATOM 0 HG2 GLU A 36 13.185 4.321 -13.031 1.00 0.00 H new ATOM 0 HG3 GLU A 36 14.102 2.895 -13.475 1.00 0.00 H new ATOM 569 N CYS A 37 14.015 3.842 -16.499 1.00 0.00 N ATOM 570 CA CYS A 37 13.226 2.956 -17.347 1.00 0.00 C ATOM 571 C CYS A 37 13.272 1.522 -16.828 1.00 0.00 C ATOM 572 O CYS A 37 14.314 1.047 -16.376 1.00 0.00 O ATOM 573 CB CYS A 37 13.738 3.006 -18.788 1.00 0.00 C ATOM 574 SG CYS A 37 13.278 4.521 -19.689 1.00 0.00 S ATOM 0 H CYS A 37 15.023 3.697 -16.561 1.00 0.00 H new ATOM 0 HA CYS A 37 12.191 3.298 -17.324 1.00 0.00 H new ATOM 0 HB2 CYS A 37 14.824 2.917 -18.779 1.00 0.00 H new ATOM 0 HB3 CYS A 37 13.352 2.143 -19.330 1.00 0.00 H new ATOM 579 N PHE A 38 12.136 0.837 -16.897 1.00 0.00 N ATOM 580 CA PHE A 38 12.046 -0.543 -16.434 1.00 0.00 C ATOM 581 C PHE A 38 11.790 -1.493 -17.601 1.00 0.00 C ATOM 582 O PHE A 38 11.349 -1.074 -18.671 1.00 0.00 O ATOM 583 CB PHE A 38 10.932 -0.683 -15.395 1.00 0.00 C ATOM 584 CG PHE A 38 11.401 -0.482 -13.982 1.00 0.00 C ATOM 585 CD1 PHE A 38 12.002 0.707 -13.601 1.00 0.00 C ATOM 586 CD2 PHE A 38 11.241 -1.481 -13.036 1.00 0.00 C ATOM 587 CE1 PHE A 38 12.435 0.894 -12.302 1.00 0.00 C ATOM 588 CE2 PHE A 38 11.672 -1.299 -11.735 1.00 0.00 C ATOM 589 CZ PHE A 38 12.269 -0.109 -11.367 1.00 0.00 C ATOM 0 H PHE A 38 11.265 1.215 -17.269 1.00 0.00 H new ATOM 0 HA PHE A 38 12.998 -0.808 -15.974 1.00 0.00 H new ATOM 0 HB2 PHE A 38 10.148 0.041 -15.615 1.00 0.00 H new ATOM 0 HB3 PHE A 38 10.486 -1.673 -15.484 1.00 0.00 H new ATOM 0 HD1 PHE A 38 12.133 1.496 -14.327 1.00 0.00 H new ATOM 0 HD2 PHE A 38 10.774 -2.413 -13.318 1.00 0.00 H new ATOM 0 HE1 PHE A 38 12.903 1.825 -12.018 1.00 0.00 H new ATOM 0 HE2 PHE A 38 11.542 -2.086 -11.007 1.00 0.00 H new ATOM 0 HZ PHE A 38 12.605 0.037 -10.351 1.00 0.00 H new ATOM 599 N TYR A 39 12.072 -2.773 -17.386 1.00 0.00 N ATOM 600 CA TYR A 39 11.876 -3.782 -18.420 1.00 0.00 C ATOM 601 C TYR A 39 10.624 -4.609 -18.144 1.00 0.00 C ATOM 602 O TYR A 39 10.672 -5.615 -17.435 1.00 0.00 O ATOM 603 CB TYR A 39 13.097 -4.699 -18.504 1.00 0.00 C ATOM 604 CG TYR A 39 13.875 -4.554 -19.793 1.00 0.00 C ATOM 605 CD1 TYR A 39 13.229 -4.568 -21.023 1.00 0.00 C ATOM 606 CD2 TYR A 39 15.256 -4.404 -19.781 1.00 0.00 C ATOM 607 CE1 TYR A 39 13.935 -4.437 -22.203 1.00 0.00 C ATOM 608 CE2 TYR A 39 15.971 -4.270 -20.955 1.00 0.00 C ATOM 609 CZ TYR A 39 15.306 -4.287 -22.164 1.00 0.00 C ATOM 610 OH TYR A 39 16.014 -4.156 -23.336 1.00 0.00 O ATOM 0 H TYR A 39 12.437 -3.136 -16.506 1.00 0.00 H new ATOM 0 HA TYR A 39 11.748 -3.269 -19.373 1.00 0.00 H new ATOM 0 HB2 TYR A 39 13.759 -4.487 -17.664 1.00 0.00 H new ATOM 0 HB3 TYR A 39 12.772 -5.734 -18.400 1.00 0.00 H new ATOM 0 HD1 TYR A 39 12.156 -4.683 -21.057 1.00 0.00 H new ATOM 0 HD2 TYR A 39 15.780 -4.392 -18.837 1.00 0.00 H new ATOM 0 HE1 TYR A 39 13.417 -4.452 -23.151 1.00 0.00 H new ATOM 0 HE2 TYR A 39 17.044 -4.153 -20.927 1.00 0.00 H new ATOM 0 HH TYR A 39 16.968 -4.058 -23.133 1.00 0.00 H new ATOM 620 N LYS A 40 9.502 -4.178 -18.710 1.00 0.00 N ATOM 621 CA LYS A 40 8.235 -4.877 -18.528 1.00 0.00 C ATOM 622 C LYS A 40 7.990 -5.863 -19.666 1.00 0.00 C ATOM 623 O LYS A 40 8.749 -5.909 -20.633 1.00 0.00 O ATOM 624 CB LYS A 40 7.082 -3.874 -18.451 1.00 0.00 C ATOM 625 CG LYS A 40 6.194 -4.060 -17.233 1.00 0.00 C ATOM 626 CD LYS A 40 4.868 -4.703 -17.603 1.00 0.00 C ATOM 627 CE LYS A 40 4.537 -5.867 -16.682 1.00 0.00 C ATOM 628 NZ LYS A 40 3.077 -5.953 -16.399 1.00 0.00 N ATOM 0 H LYS A 40 9.444 -3.347 -19.299 1.00 0.00 H new ATOM 0 HA LYS A 40 8.287 -5.434 -17.592 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.491 -2.864 -18.441 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.473 -3.963 -19.351 1.00 0.00 H new ATOM 0 HG2 LYS A 40 6.708 -4.680 -16.498 1.00 0.00 H new ATOM 0 HG3 LYS A 40 6.012 -3.093 -16.763 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.074 -3.958 -17.550 1.00 0.00 H new ATOM 0 HD3 LYS A 40 4.908 -5.054 -18.634 1.00 0.00 H new ATOM 0 HE2 LYS A 40 4.874 -6.798 -17.138 1.00 0.00 H new ATOM 0 HE3 LYS A 40 5.083 -5.755 -15.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.893 -6.759 -15.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.760 -5.075 -15.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 2.558 -6.085 -17.290 1.00 0.00 H new ATOM 642 N GLU A 41 6.924 -6.648 -19.543 1.00 0.00 N ATOM 643 CA GLU A 41 6.579 -7.632 -20.563 1.00 0.00 C ATOM 644 C GLU A 41 7.793 -8.479 -20.933 1.00 0.00 C ATOM 645 O GLU A 41 8.790 -8.507 -20.210 1.00 0.00 O ATOM 646 CB GLU A 41 6.030 -6.936 -21.810 1.00 0.00 C ATOM 647 CG GLU A 41 4.812 -7.624 -22.404 1.00 0.00 C ATOM 648 CD GLU A 41 4.835 -7.643 -23.920 1.00 0.00 C ATOM 649 OE1 GLU A 41 4.527 -6.599 -24.532 1.00 0.00 O ATOM 650 OE2 GLU A 41 5.160 -8.703 -24.495 1.00 0.00 O ATOM 0 H GLU A 41 6.285 -6.622 -18.748 1.00 0.00 H new ATOM 0 HA GLU A 41 5.810 -8.288 -20.154 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.769 -5.908 -21.557 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.815 -6.889 -22.565 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.760 -8.647 -22.032 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.910 -7.115 -22.064 1.00 0.00 H new ATOM 657 N LYS A 42 7.702 -9.170 -22.064 1.00 0.00 N ATOM 658 CA LYS A 42 8.791 -10.019 -22.533 1.00 0.00 C ATOM 659 C LYS A 42 9.879 -9.187 -23.204 1.00 0.00 C ATOM 660 O LYS A 42 11.067 -9.371 -22.938 1.00 0.00 O ATOM 661 CB LYS A 42 8.262 -11.069 -23.512 1.00 0.00 C ATOM 662 CG LYS A 42 8.600 -12.496 -23.114 1.00 0.00 C ATOM 663 CD LYS A 42 8.424 -13.456 -24.279 1.00 0.00 C ATOM 664 CE LYS A 42 9.737 -14.129 -24.649 1.00 0.00 C ATOM 665 NZ LYS A 42 9.831 -14.396 -26.111 1.00 0.00 N ATOM 0 H LYS A 42 6.884 -9.159 -22.674 1.00 0.00 H new ATOM 0 HA LYS A 42 9.223 -10.522 -21.668 1.00 0.00 H new ATOM 0 HB2 LYS A 42 7.179 -10.969 -23.589 1.00 0.00 H new ATOM 0 HB3 LYS A 42 8.672 -10.870 -24.502 1.00 0.00 H new ATOM 0 HG2 LYS A 42 9.629 -12.541 -22.756 1.00 0.00 H new ATOM 0 HG3 LYS A 42 7.961 -12.805 -22.287 1.00 0.00 H new ATOM 0 HD2 LYS A 42 7.686 -14.214 -24.019 1.00 0.00 H new ATOM 0 HD3 LYS A 42 8.035 -12.915 -25.142 1.00 0.00 H new ATOM 0 HE2 LYS A 42 10.569 -13.496 -24.341 1.00 0.00 H new ATOM 0 HE3 LYS A 42 9.831 -15.067 -24.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 10.740 -14.855 -26.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 9.052 -15.021 -26.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 9.767 -13.499 -26.633 1.00 0.00 H new ATOM 679 N ARG A 43 9.466 -8.270 -24.072 1.00 0.00 N ATOM 680 CA ARG A 43 10.406 -7.409 -24.780 1.00 0.00 C ATOM 681 C ARG A 43 10.062 -5.938 -24.567 1.00 0.00 C ATOM 682 O ARG A 43 10.948 -5.087 -24.501 1.00 0.00 O ATOM 683 CB ARG A 43 10.400 -7.733 -26.275 1.00 0.00 C ATOM 684 CG ARG A 43 10.803 -9.165 -26.589 1.00 0.00 C ATOM 685 CD ARG A 43 11.358 -9.291 -27.999 1.00 0.00 C ATOM 686 NE ARG A 43 10.351 -9.766 -28.944 1.00 0.00 N ATOM 687 CZ ARG A 43 10.574 -9.911 -30.245 1.00 0.00 C ATOM 688 NH1 ARG A 43 11.763 -9.620 -30.754 1.00 0.00 N ATOM 689 NH2 ARG A 43 9.606 -10.349 -31.041 1.00 0.00 N ATOM 0 H ARG A 43 8.486 -8.104 -24.302 1.00 0.00 H new ATOM 0 HA ARG A 43 11.402 -7.594 -24.379 1.00 0.00 H new ATOM 0 HB2 ARG A 43 9.402 -7.549 -26.674 1.00 0.00 H new ATOM 0 HB3 ARG A 43 11.079 -7.052 -26.789 1.00 0.00 H new ATOM 0 HG2 ARG A 43 11.552 -9.499 -25.871 1.00 0.00 H new ATOM 0 HG3 ARG A 43 9.939 -9.820 -26.477 1.00 0.00 H new ATOM 0 HD2 ARG A 43 11.735 -8.323 -28.328 1.00 0.00 H new ATOM 0 HD3 ARG A 43 12.204 -9.978 -27.995 1.00 0.00 H new ATOM 0 HE ARG A 43 9.425 -9.999 -28.585 1.00 0.00 H new ATOM 0 HH11 ARG A 43 12.510 -9.284 -30.146 1.00 0.00 H new ATOM 0 HH12 ARG A 43 11.931 -9.732 -31.754 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.690 -10.574 -30.653 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.778 -10.460 -32.040 1.00 0.00 H new ATOM 703 N ASN A 44 8.770 -5.646 -24.460 1.00 0.00 N ATOM 704 CA ASN A 44 8.309 -4.278 -24.255 1.00 0.00 C ATOM 705 C ASN A 44 9.079 -3.609 -23.120 1.00 0.00 C ATOM 706 O ASN A 44 9.734 -4.279 -22.320 1.00 0.00 O ATOM 707 CB ASN A 44 6.810 -4.263 -23.948 1.00 0.00 C ATOM 708 CG ASN A 44 6.212 -2.874 -24.060 1.00 0.00 C ATOM 709 OD1 ASN A 44 6.517 -2.127 -24.989 1.00 0.00 O ATOM 710 ND2 ASN A 44 5.354 -2.522 -23.109 1.00 0.00 N ATOM 0 H ASN A 44 8.023 -6.339 -24.512 1.00 0.00 H new ATOM 0 HA ASN A 44 8.490 -3.719 -25.173 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.294 -4.934 -24.635 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.644 -4.647 -22.942 1.00 0.00 H new ATOM 0 HD21 ASN A 44 4.919 -1.600 -23.131 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.130 -3.174 -22.357 1.00 0.00 H new ATOM 717 N LEU A 45 8.995 -2.285 -23.056 1.00 0.00 N ATOM 718 CA LEU A 45 9.683 -1.524 -22.018 1.00 0.00 C ATOM 719 C LEU A 45 8.760 -0.470 -21.414 1.00 0.00 C ATOM 720 O LEU A 45 7.795 -0.042 -22.046 1.00 0.00 O ATOM 721 CB LEU A 45 10.933 -0.856 -22.593 1.00 0.00 C ATOM 722 CG LEU A 45 12.076 -0.612 -21.607 1.00 0.00 C ATOM 723 CD1 LEU A 45 13.421 -0.743 -22.306 1.00 0.00 C ATOM 724 CD2 LEU A 45 11.941 0.759 -20.961 1.00 0.00 C ATOM 0 H LEU A 45 8.458 -1.716 -23.710 1.00 0.00 H new ATOM 0 HA LEU A 45 9.979 -2.216 -21.229 1.00 0.00 H new ATOM 0 HB2 LEU A 45 11.309 -1.474 -23.408 1.00 0.00 H new ATOM 0 HB3 LEU A 45 10.643 0.101 -23.026 1.00 0.00 H new ATOM 0 HG LEU A 45 12.021 -1.368 -20.823 1.00 0.00 H new ATOM 0 HD11 LEU A 45 14.223 -0.566 -21.589 1.00 0.00 H new ATOM 0 HD12 LEU A 45 13.520 -1.746 -22.720 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.486 -0.010 -23.111 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.763 0.915 -20.263 1.00 0.00 H new ATOM 0 HD22 LEU A 45 11.969 1.529 -21.732 1.00 0.00 H new ATOM 0 HD23 LEU A 45 10.994 0.817 -20.425 1.00 0.00 H new ATOM 736 N GLN A 46 9.067 -0.055 -20.190 1.00 0.00 N ATOM 737 CA GLN A 46 8.266 0.951 -19.502 1.00 0.00 C ATOM 738 C GLN A 46 9.154 2.025 -18.883 1.00 0.00 C ATOM 739 O GLN A 46 10.358 1.828 -18.715 1.00 0.00 O ATOM 740 CB GLN A 46 7.407 0.296 -18.418 1.00 0.00 C ATOM 741 CG GLN A 46 5.964 0.069 -18.840 1.00 0.00 C ATOM 742 CD GLN A 46 5.218 -0.852 -17.895 1.00 0.00 C ATOM 743 OE1 GLN A 46 4.645 -1.858 -18.313 1.00 0.00 O ATOM 744 NE2 GLN A 46 5.220 -0.511 -16.611 1.00 0.00 N ATOM 0 H GLN A 46 9.864 -0.399 -19.654 1.00 0.00 H new ATOM 0 HA GLN A 46 7.614 1.424 -20.237 1.00 0.00 H new ATOM 0 HB2 GLN A 46 7.851 -0.661 -18.143 1.00 0.00 H new ATOM 0 HB3 GLN A 46 7.422 0.923 -17.526 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.449 1.028 -18.889 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.945 -0.354 -19.844 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.708 0.332 -16.308 1.00 0.00 H new ATOM 0 HE22 GLN A 46 4.734 -1.092 -15.928 1.00 0.00 H new ATOM 753 N CYS A 47 8.553 3.161 -18.545 1.00 0.00 N ATOM 754 CA CYS A 47 9.290 4.267 -17.945 1.00 0.00 C ATOM 755 C CYS A 47 8.690 4.651 -16.595 1.00 0.00 C ATOM 756 O CYS A 47 7.533 5.063 -16.513 1.00 0.00 O ATOM 757 CB CYS A 47 9.284 5.478 -18.880 1.00 0.00 C ATOM 758 SG CYS A 47 10.937 5.975 -19.462 1.00 0.00 S ATOM 0 H CYS A 47 7.557 3.340 -18.676 1.00 0.00 H new ATOM 0 HA CYS A 47 10.319 3.943 -17.788 1.00 0.00 H new ATOM 0 HB2 CYS A 47 8.658 5.254 -19.744 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.824 6.320 -18.363 1.00 0.00 H new ATOM 763 N ILE A 48 9.486 4.512 -15.540 1.00 0.00 N ATOM 764 CA ILE A 48 9.034 4.845 -14.195 1.00 0.00 C ATOM 765 C ILE A 48 9.731 6.099 -13.676 1.00 0.00 C ATOM 766 O ILE A 48 10.908 6.328 -13.953 1.00 0.00 O ATOM 767 CB ILE A 48 9.289 3.687 -13.212 1.00 0.00 C ATOM 768 CG1 ILE A 48 8.749 2.375 -13.786 1.00 0.00 C ATOM 769 CG2 ILE A 48 8.650 3.985 -11.864 1.00 0.00 C ATOM 770 CD1 ILE A 48 8.742 1.237 -12.789 1.00 0.00 C ATOM 0 H ILE A 48 10.446 4.171 -15.591 1.00 0.00 H new ATOM 0 HA ILE A 48 7.961 5.027 -14.259 1.00 0.00 H new ATOM 0 HB ILE A 48 10.364 3.583 -13.066 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.734 2.537 -14.148 1.00 0.00 H new ATOM 0 HG13 ILE A 48 9.352 2.089 -14.647 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.839 3.157 -11.181 1.00 0.00 H new ATOM 0 HG22 ILE A 48 9.077 4.900 -11.453 1.00 0.00 H new ATOM 0 HG23 ILE A 48 7.575 4.112 -11.991 1.00 0.00 H new ATOM 0 HD11 ILE A 48 8.347 0.339 -13.264 1.00 0.00 H new ATOM 0 HD12 ILE A 48 9.759 1.048 -12.445 1.00 0.00 H new ATOM 0 HD13 ILE A 48 8.115 1.503 -11.938 1.00 0.00 H new ATOM 782 N CYS A 49 8.996 6.908 -12.920 1.00 0.00 N ATOM 783 CA CYS A 49 9.542 8.138 -12.360 1.00 0.00 C ATOM 784 C CYS A 49 10.115 7.894 -10.967 1.00 0.00 C ATOM 785 O CYS A 49 10.056 6.780 -10.446 1.00 0.00 O ATOM 786 CB CYS A 49 8.460 9.218 -12.296 1.00 0.00 C ATOM 787 SG CYS A 49 8.267 10.169 -13.838 1.00 0.00 S ATOM 0 H CYS A 49 8.020 6.733 -12.681 1.00 0.00 H new ATOM 0 HA CYS A 49 10.348 8.478 -13.011 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.508 8.749 -12.049 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.696 9.906 -11.484 1.00 0.00 H new ATOM 792 N ASP A 50 10.670 8.943 -10.370 1.00 0.00 N ATOM 793 CA ASP A 50 11.254 8.845 -9.038 1.00 0.00 C ATOM 794 C ASP A 50 10.925 10.082 -8.207 1.00 0.00 C ATOM 795 O ASP A 50 10.933 11.203 -8.716 1.00 0.00 O ATOM 796 CB ASP A 50 12.770 8.667 -9.133 1.00 0.00 C ATOM 797 CG ASP A 50 13.359 8.040 -7.885 1.00 0.00 C ATOM 798 OD1 ASP A 50 13.007 8.487 -6.774 1.00 0.00 O ATOM 799 OD2 ASP A 50 14.173 7.103 -8.020 1.00 0.00 O ATOM 0 H ASP A 50 10.728 9.872 -10.788 1.00 0.00 H new ATOM 0 HA ASP A 50 10.825 7.973 -8.544 1.00 0.00 H new ATOM 0 HB2 ASP A 50 13.006 8.044 -9.995 1.00 0.00 H new ATOM 0 HB3 ASP A 50 13.237 9.637 -9.304 1.00 0.00 H new ATOM 804 N TYR A 51 10.635 9.870 -6.929 1.00 0.00 N ATOM 805 CA TYR A 51 10.301 10.967 -6.029 1.00 0.00 C ATOM 806 C TYR A 51 11.032 10.823 -4.698 1.00 0.00 C ATOM 807 O TYR A 51 10.602 11.361 -3.677 1.00 0.00 O ATOM 808 CB TYR A 51 8.790 11.017 -5.791 1.00 0.00 C ATOM 809 CG TYR A 51 8.005 11.515 -6.983 1.00 0.00 C ATOM 810 CD1 TYR A 51 7.903 12.874 -7.253 1.00 0.00 C ATOM 811 CD2 TYR A 51 7.368 10.627 -7.840 1.00 0.00 C ATOM 812 CE1 TYR A 51 7.186 13.334 -8.341 1.00 0.00 C ATOM 813 CE2 TYR A 51 6.650 11.077 -8.931 1.00 0.00 C ATOM 814 CZ TYR A 51 6.562 12.432 -9.177 1.00 0.00 C ATOM 815 OH TYR A 51 5.848 12.885 -10.263 1.00 0.00 O ATOM 0 H TYR A 51 10.624 8.948 -6.492 1.00 0.00 H new ATOM 0 HA TYR A 51 10.620 11.898 -6.498 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.439 10.019 -5.527 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.586 11.663 -4.937 1.00 0.00 H new ATOM 0 HD1 TYR A 51 8.392 13.583 -6.602 1.00 0.00 H new ATOM 0 HD2 TYR A 51 7.435 9.566 -7.650 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.115 14.394 -8.536 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.161 10.373 -9.587 1.00 0.00 H new ATOM 0 HH TYR A 51 6.149 13.787 -10.499 1.00 0.00 H new ATOM 825 N CYS A 52 12.142 10.092 -4.716 1.00 0.00 N ATOM 826 CA CYS A 52 12.935 9.875 -3.513 1.00 0.00 C ATOM 827 C CYS A 52 14.410 9.693 -3.859 1.00 0.00 C ATOM 828 O CYS A 52 14.797 9.763 -5.025 1.00 0.00 O ATOM 829 CB CYS A 52 12.423 8.650 -2.753 1.00 0.00 C ATOM 830 SG CYS A 52 10.944 8.969 -1.739 1.00 0.00 S ATOM 0 H CYS A 52 12.512 9.640 -5.552 1.00 0.00 H new ATOM 0 HA CYS A 52 12.835 10.756 -2.879 1.00 0.00 H new ATOM 0 HB2 CYS A 52 12.196 7.860 -3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 52 13.219 8.277 -2.108 1.00 0.00 H new ATOM 835 N GLU A 53 15.228 9.458 -2.838 1.00 0.00 N ATOM 836 CA GLU A 53 16.660 9.266 -3.035 1.00 0.00 C ATOM 837 C GLU A 53 17.332 8.817 -1.740 1.00 0.00 C ATOM 838 O GLU A 53 17.001 9.299 -0.657 1.00 0.00 O ATOM 839 CB GLU A 53 17.306 10.559 -3.536 1.00 0.00 C ATOM 840 CG GLU A 53 17.047 11.757 -2.638 1.00 0.00 C ATOM 841 CD GLU A 53 16.341 12.887 -3.362 1.00 0.00 C ATOM 842 OE1 GLU A 53 15.441 12.598 -4.179 1.00 0.00 O ATOM 843 OE2 GLU A 53 16.689 14.060 -3.111 1.00 0.00 O ATOM 0 H GLU A 53 14.924 9.396 -1.866 1.00 0.00 H new ATOM 0 HA GLU A 53 16.797 8.486 -3.784 1.00 0.00 H new ATOM 0 HB2 GLU A 53 18.382 10.407 -3.624 1.00 0.00 H new ATOM 0 HB3 GLU A 53 16.932 10.778 -4.536 1.00 0.00 H new ATOM 0 HG2 GLU A 53 16.444 11.444 -1.786 1.00 0.00 H new ATOM 0 HG3 GLU A 53 17.995 12.121 -2.241 1.00 0.00 H new ATOM 850 N TYR A 54 18.276 7.891 -1.861 1.00 0.00 N ATOM 851 CA TYR A 54 18.993 7.374 -0.701 1.00 0.00 C ATOM 852 C TYR A 54 20.431 7.018 -1.064 1.00 0.00 C ATOM 853 O TYR A 54 20.687 6.404 -2.099 1.00 0.00 O ATOM 854 CB TYR A 54 18.278 6.144 -0.140 1.00 0.00 C ATOM 855 CG TYR A 54 19.061 5.427 0.937 1.00 0.00 C ATOM 856 CD1 TYR A 54 19.058 5.885 2.248 1.00 0.00 C ATOM 857 CD2 TYR A 54 19.803 4.290 0.642 1.00 0.00 C ATOM 858 CE1 TYR A 54 19.773 5.234 3.234 1.00 0.00 C ATOM 859 CE2 TYR A 54 20.520 3.631 1.622 1.00 0.00 C ATOM 860 CZ TYR A 54 20.502 4.107 2.916 1.00 0.00 C ATOM 861 OH TYR A 54 21.214 3.454 3.896 1.00 0.00 O ATOM 0 H TYR A 54 18.563 7.483 -2.751 1.00 0.00 H new ATOM 0 HA TYR A 54 19.012 8.154 0.060 1.00 0.00 H new ATOM 0 HB2 TYR A 54 17.313 6.449 0.266 1.00 0.00 H new ATOM 0 HB3 TYR A 54 18.076 5.449 -0.955 1.00 0.00 H new ATOM 0 HD1 TYR A 54 18.486 6.766 2.501 1.00 0.00 H new ATOM 0 HD2 TYR A 54 19.820 3.915 -0.371 1.00 0.00 H new ATOM 0 HE1 TYR A 54 19.761 5.605 4.248 1.00 0.00 H new ATOM 0 HE2 TYR A 54 21.091 2.748 1.376 1.00 0.00 H new ATOM 0 HH TYR A 54 21.671 2.679 3.507 1.00 0.00 H new TER 871 TYR A 54