USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 319 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 34:sc= 0.0574 USER MOD Single : A 3 SER OG : rot 21:sc= 0.104 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.187 K(o=-0.19,f=-2.5!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.139 K(o=-0.14,f=-2.9!) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc=-0.000629 K(o=-0.00063,f=-0.67) USER MOD Single : A 39 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0754) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.482 -38.606 -11.137 1.00 0.00 N ATOM 2 CA GLY A 1 -16.363 -37.268 -10.587 1.00 0.00 C ATOM 3 C GLY A 1 -15.541 -36.349 -11.469 1.00 0.00 C ATOM 4 O GLY A 1 -14.311 -36.406 -11.460 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.053 -39.195 -10.497 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.943 -38.559 -12.068 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.535 -39.024 -11.241 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.358 -36.844 -10.453 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.905 -37.324 -9.599 1.00 0.00 H new ATOM 8 N SER A 2 -16.220 -35.502 -12.235 1.00 0.00 N ATOM 9 CA SER A 2 -15.545 -34.571 -13.131 1.00 0.00 C ATOM 10 C SER A 2 -14.533 -33.721 -12.369 1.00 0.00 C ATOM 11 O SER A 2 -14.851 -33.139 -11.331 1.00 0.00 O ATOM 12 CB SER A 2 -16.565 -33.668 -13.826 1.00 0.00 C ATOM 13 OG SER A 2 -17.424 -33.049 -12.884 1.00 0.00 O ATOM 0 H SER A 2 -17.238 -35.441 -12.253 1.00 0.00 H new ATOM 0 HA SER A 2 -15.012 -35.152 -13.884 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.045 -32.905 -14.405 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.155 -34.255 -14.530 1.00 0.00 H new ATOM 0 HG SER A 2 -16.925 -32.858 -12.062 1.00 0.00 H new ATOM 19 N SER A 3 -13.312 -33.654 -12.891 1.00 0.00 N ATOM 20 CA SER A 3 -12.251 -32.879 -12.259 1.00 0.00 C ATOM 21 C SER A 3 -11.320 -32.277 -13.307 1.00 0.00 C ATOM 22 O SER A 3 -11.359 -32.653 -14.477 1.00 0.00 O ATOM 23 CB SER A 3 -11.452 -33.759 -11.295 1.00 0.00 C ATOM 24 OG SER A 3 -12.090 -33.842 -10.032 1.00 0.00 O ATOM 0 H SER A 3 -13.033 -34.127 -13.750 1.00 0.00 H new ATOM 0 HA SER A 3 -12.713 -32.066 -11.699 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.342 -34.758 -11.716 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.448 -33.352 -11.173 1.00 0.00 H new ATOM 0 HG SER A 3 -13.040 -33.620 -10.130 1.00 0.00 H new ATOM 30 N GLY A 4 -10.483 -31.338 -12.876 1.00 0.00 N ATOM 31 CA GLY A 4 -9.553 -30.698 -13.788 1.00 0.00 C ATOM 32 C GLY A 4 -9.236 -29.271 -13.386 1.00 0.00 C ATOM 33 O GLY A 4 -8.120 -28.972 -12.962 1.00 0.00 O ATOM 0 H GLY A 4 -10.432 -31.009 -11.912 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.629 -31.276 -13.825 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.973 -30.704 -14.794 1.00 0.00 H new ATOM 37 N SER A 5 -10.220 -28.388 -13.521 1.00 0.00 N ATOM 38 CA SER A 5 -10.038 -26.983 -13.174 1.00 0.00 C ATOM 39 C SER A 5 -10.583 -26.694 -11.778 1.00 0.00 C ATOM 40 O SER A 5 -11.769 -26.411 -11.609 1.00 0.00 O ATOM 41 CB SER A 5 -10.735 -26.088 -14.201 1.00 0.00 C ATOM 42 OG SER A 5 -10.028 -26.075 -15.429 1.00 0.00 O ATOM 0 H SER A 5 -11.151 -28.620 -13.868 1.00 0.00 H new ATOM 0 HA SER A 5 -8.970 -26.768 -13.180 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.752 -26.443 -14.367 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.812 -25.073 -13.811 1.00 0.00 H new ATOM 0 HG SER A 5 -10.494 -25.498 -16.069 1.00 0.00 H new ATOM 48 N SER A 6 -9.706 -26.766 -10.782 1.00 0.00 N ATOM 49 CA SER A 6 -10.098 -26.516 -9.399 1.00 0.00 C ATOM 50 C SER A 6 -9.175 -25.490 -8.750 1.00 0.00 C ATOM 51 O SER A 6 -7.995 -25.754 -8.524 1.00 0.00 O ATOM 52 CB SER A 6 -10.075 -27.819 -8.597 1.00 0.00 C ATOM 53 OG SER A 6 -11.018 -28.747 -9.105 1.00 0.00 O ATOM 0 H SER A 6 -8.720 -26.995 -10.906 1.00 0.00 H new ATOM 0 HA SER A 6 -11.112 -26.117 -9.401 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.076 -28.254 -8.633 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.294 -27.609 -7.550 1.00 0.00 H new ATOM 0 HG SER A 6 -10.983 -29.572 -8.577 1.00 0.00 H new ATOM 59 N GLY A 7 -9.723 -24.315 -8.452 1.00 0.00 N ATOM 60 CA GLY A 7 -8.935 -23.266 -7.832 1.00 0.00 C ATOM 61 C GLY A 7 -9.797 -22.219 -7.154 1.00 0.00 C ATOM 62 O GLY A 7 -10.985 -22.095 -7.451 1.00 0.00 O ATOM 0 H GLY A 7 -10.698 -24.072 -8.629 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.260 -23.708 -7.099 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.314 -22.787 -8.589 1.00 0.00 H new ATOM 66 N SER A 8 -9.197 -21.465 -6.238 1.00 0.00 N ATOM 67 CA SER A 8 -9.919 -20.427 -5.510 1.00 0.00 C ATOM 68 C SER A 8 -9.129 -19.122 -5.498 1.00 0.00 C ATOM 69 O SER A 8 -8.020 -19.060 -4.967 1.00 0.00 O ATOM 70 CB SER A 8 -10.199 -20.881 -4.076 1.00 0.00 C ATOM 71 OG SER A 8 -11.158 -21.923 -4.049 1.00 0.00 O ATOM 0 H SER A 8 -8.214 -21.553 -5.982 1.00 0.00 H new ATOM 0 HA SER A 8 -10.867 -20.253 -6.020 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.274 -21.222 -3.612 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.558 -20.037 -3.488 1.00 0.00 H new ATOM 0 HG SER A 8 -11.318 -22.196 -3.122 1.00 0.00 H new ATOM 77 N ARG A 9 -9.708 -18.082 -6.089 1.00 0.00 N ATOM 78 CA ARG A 9 -9.058 -16.778 -6.148 1.00 0.00 C ATOM 79 C ARG A 9 -9.924 -15.709 -5.489 1.00 0.00 C ATOM 80 O ARG A 9 -11.110 -15.923 -5.242 1.00 0.00 O ATOM 81 CB ARG A 9 -8.771 -16.393 -7.600 1.00 0.00 C ATOM 82 CG ARG A 9 -10.015 -16.022 -8.390 1.00 0.00 C ATOM 83 CD ARG A 9 -9.780 -16.136 -9.887 1.00 0.00 C ATOM 84 NE ARG A 9 -9.137 -14.944 -10.433 1.00 0.00 N ATOM 85 CZ ARG A 9 -8.815 -14.803 -11.714 1.00 0.00 C ATOM 86 NH1 ARG A 9 -9.075 -15.776 -12.577 1.00 0.00 N ATOM 87 NH2 ARG A 9 -8.233 -13.688 -12.135 1.00 0.00 N ATOM 0 H ARG A 9 -10.625 -18.117 -6.534 1.00 0.00 H new ATOM 0 HA ARG A 9 -8.116 -16.844 -5.604 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -8.078 -15.552 -7.614 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -8.271 -17.225 -8.096 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.839 -16.674 -8.100 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.313 -15.003 -8.144 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -9.159 -17.008 -10.091 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.732 -16.298 -10.392 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.923 -14.177 -9.795 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.523 -16.635 -12.258 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.827 -15.665 -13.560 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.032 -12.937 -11.475 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.986 -13.582 -13.119 1.00 0.00 H new ATOM 101 N GLU A 10 -9.322 -14.558 -5.206 1.00 0.00 N ATOM 102 CA GLU A 10 -10.039 -13.456 -4.575 1.00 0.00 C ATOM 103 C GLU A 10 -9.789 -12.147 -5.318 1.00 0.00 C ATOM 104 O GLU A 10 -8.962 -12.084 -6.228 1.00 0.00 O ATOM 105 CB GLU A 10 -9.613 -13.313 -3.112 1.00 0.00 C ATOM 106 CG GLU A 10 -10.323 -14.276 -2.175 1.00 0.00 C ATOM 107 CD GLU A 10 -10.407 -13.752 -0.754 1.00 0.00 C ATOM 108 OE1 GLU A 10 -10.795 -12.579 -0.576 1.00 0.00 O ATOM 109 OE2 GLU A 10 -10.084 -14.516 0.179 1.00 0.00 O ATOM 0 H GLU A 10 -8.340 -14.365 -5.404 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.105 -13.679 -4.616 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.537 -13.474 -3.038 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.806 -12.292 -2.784 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.329 -14.465 -2.549 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.798 -15.231 -2.176 1.00 0.00 H new ATOM 116 N LYS A 11 -10.511 -11.103 -4.925 1.00 0.00 N ATOM 117 CA LYS A 11 -10.369 -9.794 -5.552 1.00 0.00 C ATOM 118 C LYS A 11 -9.636 -8.826 -4.629 1.00 0.00 C ATOM 119 O LYS A 11 -10.259 -8.021 -3.937 1.00 0.00 O ATOM 120 CB LYS A 11 -11.744 -9.228 -5.915 1.00 0.00 C ATOM 121 CG LYS A 11 -12.270 -9.719 -7.252 1.00 0.00 C ATOM 122 CD LYS A 11 -12.715 -11.170 -7.179 1.00 0.00 C ATOM 123 CE LYS A 11 -14.120 -11.293 -6.609 1.00 0.00 C ATOM 124 NZ LYS A 11 -15.161 -11.042 -7.643 1.00 0.00 N ATOM 0 H LYS A 11 -11.201 -11.138 -4.175 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.782 -9.916 -6.462 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.455 -9.496 -5.134 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.686 -8.140 -5.934 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -13.108 -9.096 -7.565 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.494 -9.614 -8.010 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.685 -11.612 -8.175 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.019 -11.735 -6.559 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -14.256 -12.290 -6.191 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.243 -10.584 -5.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.104 -11.135 -7.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.047 -10.081 -8.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.060 -11.734 -8.413 1.00 0.00 H new ATOM 138 N SER A 12 -8.309 -8.908 -4.626 1.00 0.00 N ATOM 139 CA SER A 12 -7.492 -8.040 -3.787 1.00 0.00 C ATOM 140 C SER A 12 -6.444 -7.308 -4.620 1.00 0.00 C ATOM 141 O SER A 12 -6.135 -7.710 -5.742 1.00 0.00 O ATOM 142 CB SER A 12 -6.807 -8.855 -2.688 1.00 0.00 C ATOM 143 OG SER A 12 -7.749 -9.626 -1.963 1.00 0.00 O ATOM 0 H SER A 12 -7.777 -9.567 -5.195 1.00 0.00 H new ATOM 0 HA SER A 12 -8.147 -7.300 -3.327 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.059 -9.512 -3.131 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.281 -8.185 -2.008 1.00 0.00 H new ATOM 0 HG SER A 12 -7.286 -10.139 -1.268 1.00 0.00 H new ATOM 149 N HIS A 13 -5.902 -6.230 -4.064 1.00 0.00 N ATOM 150 CA HIS A 13 -4.888 -5.440 -4.755 1.00 0.00 C ATOM 151 C HIS A 13 -3.591 -5.399 -3.952 1.00 0.00 C ATOM 152 O HIS A 13 -3.425 -4.559 -3.068 1.00 0.00 O ATOM 153 CB HIS A 13 -5.396 -4.019 -4.998 1.00 0.00 C ATOM 154 CG HIS A 13 -6.468 -3.937 -6.041 1.00 0.00 C ATOM 155 ND1 HIS A 13 -6.283 -4.347 -7.344 1.00 0.00 N ATOM 156 CD2 HIS A 13 -7.744 -3.490 -5.966 1.00 0.00 C ATOM 157 CE1 HIS A 13 -7.398 -4.154 -8.027 1.00 0.00 C ATOM 158 NE2 HIS A 13 -8.300 -3.635 -7.213 1.00 0.00 N ATOM 0 H HIS A 13 -6.147 -5.883 -3.137 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.686 -5.914 -5.715 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -5.780 -3.614 -4.062 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -4.559 -3.389 -5.299 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.233 -3.093 -5.089 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.546 -4.382 -9.072 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.255 -3.383 -7.469 1.00 0.00 H new ATOM 166 N GLN A 14 -2.678 -6.312 -4.265 1.00 0.00 N ATOM 167 CA GLN A 14 -1.397 -6.380 -3.571 1.00 0.00 C ATOM 168 C GLN A 14 -0.411 -5.370 -4.149 1.00 0.00 C ATOM 169 O GLN A 14 -0.340 -5.179 -5.363 1.00 0.00 O ATOM 170 CB GLN A 14 -0.815 -7.791 -3.667 1.00 0.00 C ATOM 171 CG GLN A 14 0.252 -8.081 -2.624 1.00 0.00 C ATOM 172 CD GLN A 14 1.038 -9.341 -2.928 1.00 0.00 C ATOM 173 OE1 GLN A 14 0.687 -10.431 -2.474 1.00 0.00 O ATOM 174 NE2 GLN A 14 2.109 -9.199 -3.701 1.00 0.00 N ATOM 0 H GLN A 14 -2.801 -7.015 -4.994 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.567 -6.136 -2.522 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.622 -8.516 -3.560 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.389 -7.932 -4.660 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.937 -7.235 -2.566 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.219 -8.178 -1.646 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.363 -8.277 -4.056 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.677 -10.012 -3.940 1.00 0.00 H new ATOM 183 N CYS A 15 0.349 -4.724 -3.270 1.00 0.00 N ATOM 184 CA CYS A 15 1.331 -3.732 -3.692 1.00 0.00 C ATOM 185 C CYS A 15 2.632 -4.403 -4.121 1.00 0.00 C ATOM 186 O CYS A 15 2.929 -5.526 -3.711 1.00 0.00 O ATOM 187 CB CYS A 15 1.605 -2.741 -2.559 1.00 0.00 C ATOM 188 SG CYS A 15 3.181 -1.842 -2.722 1.00 0.00 S ATOM 0 H CYS A 15 0.303 -4.870 -2.262 1.00 0.00 H new ATOM 0 HA CYS A 15 0.922 -3.193 -4.546 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.790 -2.019 -2.517 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.603 -3.279 -1.611 1.00 0.00 H new ATOM 193 N ARG A 16 3.406 -3.708 -4.948 1.00 0.00 N ATOM 194 CA ARG A 16 4.675 -4.236 -5.434 1.00 0.00 C ATOM 195 C ARG A 16 5.850 -3.513 -4.783 1.00 0.00 C ATOM 196 O ARG A 16 6.913 -4.097 -4.576 1.00 0.00 O ATOM 197 CB ARG A 16 4.759 -4.102 -6.955 1.00 0.00 C ATOM 198 CG ARG A 16 5.707 -5.099 -7.603 1.00 0.00 C ATOM 199 CD ARG A 16 5.065 -6.470 -7.740 1.00 0.00 C ATOM 200 NE ARG A 16 6.014 -7.474 -8.213 1.00 0.00 N ATOM 201 CZ ARG A 16 5.744 -8.774 -8.267 1.00 0.00 C ATOM 202 NH1 ARG A 16 4.559 -9.224 -7.879 1.00 0.00 N ATOM 203 NH2 ARG A 16 6.660 -9.625 -8.710 1.00 0.00 N ATOM 0 H ARG A 16 3.176 -2.777 -5.296 1.00 0.00 H new ATOM 0 HA ARG A 16 4.727 -5.291 -5.166 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.763 -4.233 -7.378 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.082 -3.091 -7.205 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.003 -4.735 -8.587 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.616 -5.180 -7.006 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.661 -6.779 -6.776 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.226 -6.410 -8.433 1.00 0.00 H new ATOM 0 HE ARG A 16 6.935 -7.160 -8.519 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.852 -8.572 -7.538 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.354 -10.222 -7.921 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.573 -9.282 -9.010 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.452 -10.623 -8.751 1.00 0.00 H new ATOM 217 N GLU A 17 5.649 -2.238 -4.463 1.00 0.00 N ATOM 218 CA GLU A 17 6.693 -1.435 -3.837 1.00 0.00 C ATOM 219 C GLU A 17 7.296 -2.164 -2.640 1.00 0.00 C ATOM 220 O GLU A 17 8.511 -2.346 -2.557 1.00 0.00 O ATOM 221 CB GLU A 17 6.131 -0.082 -3.395 1.00 0.00 C ATOM 222 CG GLU A 17 7.170 1.025 -3.354 1.00 0.00 C ATOM 223 CD GLU A 17 8.362 0.676 -2.484 1.00 0.00 C ATOM 224 OE1 GLU A 17 8.157 0.055 -1.420 1.00 0.00 O ATOM 225 OE2 GLU A 17 9.499 1.023 -2.867 1.00 0.00 O ATOM 0 H GLU A 17 4.774 -1.740 -4.627 1.00 0.00 H new ATOM 0 HA GLU A 17 7.480 -1.270 -4.573 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.330 0.208 -4.074 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.687 -0.189 -2.405 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.513 1.233 -4.367 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.707 1.938 -2.980 1.00 0.00 H new ATOM 232 N CYS A 18 6.438 -2.578 -1.714 1.00 0.00 N ATOM 233 CA CYS A 18 6.884 -3.286 -0.520 1.00 0.00 C ATOM 234 C CYS A 18 6.307 -4.698 -0.478 1.00 0.00 C ATOM 235 O CYS A 18 7.007 -5.656 -0.153 1.00 0.00 O ATOM 236 CB CYS A 18 6.472 -2.517 0.738 1.00 0.00 C ATOM 237 SG CYS A 18 4.682 -2.200 0.863 1.00 0.00 S ATOM 0 H CYS A 18 5.429 -2.435 -1.767 1.00 0.00 H new ATOM 0 HA CYS A 18 7.971 -3.357 -0.555 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.793 -3.078 1.615 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.001 -1.564 0.758 1.00 0.00 H new ATOM 242 N GLY A 19 5.025 -4.818 -0.809 1.00 0.00 N ATOM 243 CA GLY A 19 4.376 -6.116 -0.803 1.00 0.00 C ATOM 244 C GLY A 19 3.409 -6.275 0.353 1.00 0.00 C ATOM 245 O GLY A 19 3.781 -6.765 1.418 1.00 0.00 O ATOM 0 H GLY A 19 4.424 -4.040 -1.081 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.841 -6.256 -1.742 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.134 -6.898 -0.749 1.00 0.00 H new ATOM 249 N GLU A 20 2.164 -5.858 0.143 1.00 0.00 N ATOM 250 CA GLU A 20 1.142 -5.955 1.178 1.00 0.00 C ATOM 251 C GLU A 20 -0.221 -6.274 0.570 1.00 0.00 C ATOM 252 O GLU A 20 -0.513 -5.885 -0.561 1.00 0.00 O ATOM 253 CB GLU A 20 1.064 -4.650 1.974 1.00 0.00 C ATOM 254 CG GLU A 20 0.366 -4.795 3.315 1.00 0.00 C ATOM 255 CD GLU A 20 1.230 -5.488 4.351 1.00 0.00 C ATOM 256 OE1 GLU A 20 1.815 -6.542 4.026 1.00 0.00 O ATOM 257 OE2 GLU A 20 1.320 -4.975 5.486 1.00 0.00 O ATOM 0 H GLU A 20 1.839 -5.450 -0.734 1.00 0.00 H new ATOM 0 HA GLU A 20 1.420 -6.767 1.850 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.074 -4.274 2.139 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.538 -3.903 1.379 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.085 -3.808 3.683 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.557 -5.359 3.181 1.00 0.00 H new ATOM 264 N ILE A 21 -1.049 -6.985 1.328 1.00 0.00 N ATOM 265 CA ILE A 21 -2.380 -7.356 0.864 1.00 0.00 C ATOM 266 C ILE A 21 -3.457 -6.546 1.578 1.00 0.00 C ATOM 267 O ILE A 21 -3.440 -6.413 2.802 1.00 0.00 O ATOM 268 CB ILE A 21 -2.654 -8.856 1.081 1.00 0.00 C ATOM 269 CG1 ILE A 21 -1.623 -9.699 0.327 1.00 0.00 C ATOM 270 CG2 ILE A 21 -4.064 -9.207 0.631 1.00 0.00 C ATOM 271 CD1 ILE A 21 -1.578 -11.142 0.777 1.00 0.00 C ATOM 0 H ILE A 21 -0.822 -7.316 2.266 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.413 -7.139 -0.204 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.568 -9.076 2.145 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.848 -9.666 -0.739 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.636 -9.255 0.458 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.243 -10.270 0.791 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.785 -8.627 1.208 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.176 -8.975 -0.428 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.826 -11.680 0.200 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.323 -11.185 1.836 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.553 -11.603 0.620 1.00 0.00 H new ATOM 283 N PHE A 22 -4.393 -6.006 0.805 1.00 0.00 N ATOM 284 CA PHE A 22 -5.479 -5.209 1.363 1.00 0.00 C ATOM 285 C PHE A 22 -6.824 -5.643 0.787 1.00 0.00 C ATOM 286 O PHE A 22 -6.882 -6.339 -0.227 1.00 0.00 O ATOM 287 CB PHE A 22 -5.247 -3.723 1.081 1.00 0.00 C ATOM 288 CG PHE A 22 -3.851 -3.265 1.392 1.00 0.00 C ATOM 289 CD1 PHE A 22 -2.856 -3.330 0.429 1.00 0.00 C ATOM 290 CD2 PHE A 22 -3.533 -2.771 2.647 1.00 0.00 C ATOM 291 CE1 PHE A 22 -1.570 -2.909 0.712 1.00 0.00 C ATOM 292 CE2 PHE A 22 -2.249 -2.349 2.935 1.00 0.00 C ATOM 293 CZ PHE A 22 -1.266 -2.418 1.967 1.00 0.00 C ATOM 0 H PHE A 22 -4.421 -6.106 -0.210 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.496 -5.369 2.441 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.461 -3.523 0.031 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.953 -3.135 1.668 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.088 -3.714 -0.553 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.297 -2.715 3.408 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.804 -2.964 -0.047 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.014 -1.965 3.917 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.262 -2.089 2.191 1.00 0.00 H new ATOM 303 N PHE A 23 -7.903 -5.229 1.443 1.00 0.00 N ATOM 304 CA PHE A 23 -9.248 -5.575 0.998 1.00 0.00 C ATOM 305 C PHE A 23 -9.974 -4.348 0.455 1.00 0.00 C ATOM 306 O PHE A 23 -10.676 -4.426 -0.554 1.00 0.00 O ATOM 307 CB PHE A 23 -10.047 -6.187 2.151 1.00 0.00 C ATOM 308 CG PHE A 23 -9.787 -5.529 3.476 1.00 0.00 C ATOM 309 CD1 PHE A 23 -8.578 -5.709 4.127 1.00 0.00 C ATOM 310 CD2 PHE A 23 -10.752 -4.731 4.069 1.00 0.00 C ATOM 311 CE1 PHE A 23 -8.336 -5.106 5.347 1.00 0.00 C ATOM 312 CE2 PHE A 23 -10.515 -4.125 5.289 1.00 0.00 C ATOM 313 CZ PHE A 23 -9.306 -4.312 5.928 1.00 0.00 C ATOM 0 H PHE A 23 -7.872 -4.653 2.285 1.00 0.00 H new ATOM 0 HA PHE A 23 -9.162 -6.308 0.196 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -11.111 -6.118 1.922 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -9.806 -7.247 2.227 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -7.816 -6.327 3.676 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -11.700 -4.581 3.573 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.390 -5.255 5.846 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -11.275 -3.506 5.742 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.119 -3.839 6.880 1.00 0.00 H new ATOM 323 N GLN A 24 -9.801 -3.218 1.132 1.00 0.00 N ATOM 324 CA GLN A 24 -10.441 -1.975 0.718 1.00 0.00 C ATOM 325 C GLN A 24 -9.564 -1.214 -0.271 1.00 0.00 C ATOM 326 O GLN A 24 -8.427 -0.858 0.039 1.00 0.00 O ATOM 327 CB GLN A 24 -10.736 -1.098 1.936 1.00 0.00 C ATOM 328 CG GLN A 24 -11.932 -1.568 2.749 1.00 0.00 C ATOM 329 CD GLN A 24 -12.638 -0.429 3.459 1.00 0.00 C ATOM 330 OE1 GLN A 24 -12.392 0.743 3.175 1.00 0.00 O ATOM 331 NE2 GLN A 24 -13.523 -0.770 4.389 1.00 0.00 N ATOM 0 H GLN A 24 -9.224 -3.137 1.969 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.380 -2.226 0.224 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.856 -1.076 2.579 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.913 -0.075 1.603 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.638 -2.074 2.091 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.601 -2.301 3.485 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.696 -1.755 4.592 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.030 -0.047 4.900 1.00 0.00 H new ATOM 340 N TYR A 25 -10.100 -0.967 -1.461 1.00 0.00 N ATOM 341 CA TYR A 25 -9.365 -0.250 -2.496 1.00 0.00 C ATOM 342 C TYR A 25 -8.741 1.025 -1.938 1.00 0.00 C ATOM 343 O TYR A 25 -7.632 1.405 -2.316 1.00 0.00 O ATOM 344 CB TYR A 25 -10.291 0.091 -3.665 1.00 0.00 C ATOM 345 CG TYR A 25 -9.683 1.056 -4.657 1.00 0.00 C ATOM 346 CD1 TYR A 25 -8.710 0.638 -5.557 1.00 0.00 C ATOM 347 CD2 TYR A 25 -10.080 2.387 -4.694 1.00 0.00 C ATOM 348 CE1 TYR A 25 -8.151 1.516 -6.465 1.00 0.00 C ATOM 349 CE2 TYR A 25 -9.527 3.272 -5.600 1.00 0.00 C ATOM 350 CZ TYR A 25 -8.563 2.832 -6.483 1.00 0.00 C ATOM 351 OH TYR A 25 -8.010 3.711 -7.385 1.00 0.00 O ATOM 0 H TYR A 25 -11.041 -1.253 -1.733 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.564 -0.898 -2.852 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.561 -0.829 -4.184 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.214 0.519 -3.274 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.385 -0.392 -5.546 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.833 2.736 -4.003 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.396 1.174 -7.157 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.848 4.303 -5.617 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.411 4.597 -7.266 1.00 0.00 H new ATOM 361 N VAL A 26 -9.461 1.682 -1.034 1.00 0.00 N ATOM 362 CA VAL A 26 -8.979 2.913 -0.421 1.00 0.00 C ATOM 363 C VAL A 26 -7.612 2.708 0.223 1.00 0.00 C ATOM 364 O VAL A 26 -6.772 3.609 0.221 1.00 0.00 O ATOM 365 CB VAL A 26 -9.963 3.432 0.644 1.00 0.00 C ATOM 366 CG1 VAL A 26 -9.363 4.612 1.396 1.00 0.00 C ATOM 367 CG2 VAL A 26 -11.288 3.816 0.003 1.00 0.00 C ATOM 0 H VAL A 26 -10.380 1.382 -0.710 1.00 0.00 H new ATOM 0 HA VAL A 26 -8.895 3.652 -1.218 1.00 0.00 H new ATOM 0 HB VAL A 26 -10.151 2.632 1.361 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.072 4.965 2.144 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.442 4.299 1.888 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.144 5.417 0.695 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -11.971 4.181 0.770 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.121 4.599 -0.736 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.723 2.944 -0.485 1.00 0.00 H new ATOM 377 N SER A 27 -7.395 1.518 0.772 1.00 0.00 N ATOM 378 CA SER A 27 -6.131 1.195 1.423 1.00 0.00 C ATOM 379 C SER A 27 -4.981 1.224 0.420 1.00 0.00 C ATOM 380 O SER A 27 -3.845 1.549 0.770 1.00 0.00 O ATOM 381 CB SER A 27 -6.210 -0.182 2.085 1.00 0.00 C ATOM 382 OG SER A 27 -6.930 -0.121 3.304 1.00 0.00 O ATOM 0 H SER A 27 -8.078 0.761 0.779 1.00 0.00 H new ATOM 0 HA SER A 27 -5.943 1.948 2.189 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.693 -0.887 1.409 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.204 -0.558 2.272 1.00 0.00 H new ATOM 0 HG SER A 27 -6.968 -1.014 3.707 1.00 0.00 H new ATOM 388 N LEU A 28 -5.284 0.884 -0.827 1.00 0.00 N ATOM 389 CA LEU A 28 -4.276 0.870 -1.883 1.00 0.00 C ATOM 390 C LEU A 28 -3.941 2.289 -2.333 1.00 0.00 C ATOM 391 O LEU A 28 -2.808 2.747 -2.179 1.00 0.00 O ATOM 392 CB LEU A 28 -4.769 0.048 -3.075 1.00 0.00 C ATOM 393 CG LEU A 28 -3.843 0.008 -4.291 1.00 0.00 C ATOM 394 CD1 LEU A 28 -2.645 -0.889 -4.020 1.00 0.00 C ATOM 395 CD2 LEU A 28 -4.600 -0.468 -5.522 1.00 0.00 C ATOM 0 H LEU A 28 -6.219 0.614 -1.133 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.372 0.412 -1.483 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.940 -0.975 -2.740 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.734 0.445 -3.391 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.479 1.018 -4.480 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.997 -0.905 -4.896 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.089 -0.505 -3.165 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.989 -1.901 -3.804 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.925 -0.490 -6.378 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.993 -1.469 -5.343 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.425 0.214 -5.728 1.00 0.00 H new ATOM 407 N ILE A 29 -4.932 2.978 -2.886 1.00 0.00 N ATOM 408 CA ILE A 29 -4.743 4.345 -3.355 1.00 0.00 C ATOM 409 C ILE A 29 -4.066 5.203 -2.291 1.00 0.00 C ATOM 410 O ILE A 29 -3.290 6.103 -2.608 1.00 0.00 O ATOM 411 CB ILE A 29 -6.082 4.997 -3.748 1.00 0.00 C ATOM 412 CG1 ILE A 29 -5.837 6.248 -4.594 1.00 0.00 C ATOM 413 CG2 ILE A 29 -6.889 5.340 -2.505 1.00 0.00 C ATOM 414 CD1 ILE A 29 -7.093 6.806 -5.225 1.00 0.00 C ATOM 0 H ILE A 29 -5.875 2.612 -3.021 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.103 4.290 -4.236 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.654 4.286 -4.344 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.382 7.016 -3.969 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.120 6.011 -5.380 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.832 5.800 -2.799 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.090 4.430 -1.939 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.324 6.036 -1.885 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.844 7.692 -5.810 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.538 6.054 -5.877 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.804 7.075 -4.444 1.00 0.00 H new ATOM 426 N GLU A 30 -4.366 4.915 -1.028 1.00 0.00 N ATOM 427 CA GLU A 30 -3.785 5.659 0.083 1.00 0.00 C ATOM 428 C GLU A 30 -2.427 5.084 0.472 1.00 0.00 C ATOM 429 O GLU A 30 -1.539 5.808 0.924 1.00 0.00 O ATOM 430 CB GLU A 30 -4.726 5.635 1.289 1.00 0.00 C ATOM 431 CG GLU A 30 -6.088 6.249 1.010 1.00 0.00 C ATOM 432 CD GLU A 30 -6.111 7.748 1.239 1.00 0.00 C ATOM 433 OE1 GLU A 30 -5.068 8.398 1.018 1.00 0.00 O ATOM 434 OE2 GLU A 30 -7.172 8.270 1.639 1.00 0.00 O ATOM 0 H GLU A 30 -5.007 4.172 -0.749 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.644 6.691 -0.238 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.861 4.603 1.613 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.258 6.170 2.115 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.373 6.038 -0.021 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.833 5.776 1.650 1.00 0.00 H new ATOM 441 N HIS A 31 -2.271 3.776 0.295 1.00 0.00 N ATOM 442 CA HIS A 31 -1.021 3.102 0.627 1.00 0.00 C ATOM 443 C HIS A 31 0.094 3.526 -0.323 1.00 0.00 C ATOM 444 O HIS A 31 1.257 3.613 0.071 1.00 0.00 O ATOM 445 CB HIS A 31 -1.205 1.585 0.572 1.00 0.00 C ATOM 446 CG HIS A 31 0.086 0.827 0.511 1.00 0.00 C ATOM 447 ND1 HIS A 31 1.011 0.834 1.534 1.00 0.00 N ATOM 448 CD2 HIS A 31 0.603 0.035 -0.457 1.00 0.00 C ATOM 449 CE1 HIS A 31 2.042 0.080 1.197 1.00 0.00 C ATOM 450 NE2 HIS A 31 1.819 -0.417 -0.007 1.00 0.00 N ATOM 0 H HIS A 31 -2.995 3.161 -0.077 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.740 3.390 1.640 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.765 1.263 1.450 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.807 1.332 -0.300 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.914 1.342 2.413 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.144 -0.198 -1.407 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.918 -0.100 1.802 1.00 0.00 H new ATOM 458 N GLN A 32 -0.269 3.788 -1.575 1.00 0.00 N ATOM 459 CA GLN A 32 0.703 4.201 -2.580 1.00 0.00 C ATOM 460 C GLN A 32 1.232 5.600 -2.283 1.00 0.00 C ATOM 461 O GLN A 32 2.351 5.946 -2.663 1.00 0.00 O ATOM 462 CB GLN A 32 0.072 4.168 -3.973 1.00 0.00 C ATOM 463 CG GLN A 32 -0.361 2.778 -4.412 1.00 0.00 C ATOM 464 CD GLN A 32 0.792 1.950 -4.946 1.00 0.00 C ATOM 465 OE1 GLN A 32 1.834 1.827 -4.302 1.00 0.00 O ATOM 466 NE2 GLN A 32 0.610 1.377 -6.130 1.00 0.00 N ATOM 0 H GLN A 32 -1.228 3.722 -1.917 1.00 0.00 H new ATOM 0 HA GLN A 32 1.539 3.502 -2.550 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.794 4.830 -3.986 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.786 4.562 -4.696 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.816 2.259 -3.568 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.127 2.866 -5.182 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.270 1.506 -6.629 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.350 0.808 -6.540 1.00 0.00 H new ATOM 475 N VAL A 33 0.421 6.402 -1.601 1.00 0.00 N ATOM 476 CA VAL A 33 0.808 7.764 -1.251 1.00 0.00 C ATOM 477 C VAL A 33 1.964 7.768 -0.257 1.00 0.00 C ATOM 478 O VAL A 33 2.978 8.435 -0.470 1.00 0.00 O ATOM 479 CB VAL A 33 -0.374 8.547 -0.650 1.00 0.00 C ATOM 480 CG1 VAL A 33 0.063 9.946 -0.246 1.00 0.00 C ATOM 481 CG2 VAL A 33 -1.531 8.604 -1.636 1.00 0.00 C ATOM 0 H VAL A 33 -0.509 6.132 -1.280 1.00 0.00 H new ATOM 0 HA VAL A 33 1.124 8.250 -2.174 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.715 8.027 0.245 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.785 10.484 0.177 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.857 9.879 0.498 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.431 10.479 -1.122 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.358 9.161 -1.195 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.206 9.100 -2.550 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.860 7.591 -1.870 1.00 0.00 H new ATOM 491 N LEU A 34 1.806 7.021 0.829 1.00 0.00 N ATOM 492 CA LEU A 34 2.838 6.937 1.857 1.00 0.00 C ATOM 493 C LEU A 34 4.214 6.730 1.233 1.00 0.00 C ATOM 494 O LEU A 34 5.157 7.465 1.526 1.00 0.00 O ATOM 495 CB LEU A 34 2.528 5.796 2.827 1.00 0.00 C ATOM 496 CG LEU A 34 1.202 5.897 3.582 1.00 0.00 C ATOM 497 CD1 LEU A 34 0.913 4.605 4.330 1.00 0.00 C ATOM 498 CD2 LEU A 34 1.224 7.078 4.542 1.00 0.00 C ATOM 0 H LEU A 34 0.973 6.464 1.021 1.00 0.00 H new ATOM 0 HA LEU A 34 2.847 7.879 2.405 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.535 4.860 2.269 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.335 5.738 3.557 1.00 0.00 H new ATOM 0 HG LEU A 34 0.404 6.058 2.857 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.034 4.696 4.861 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.853 3.779 3.621 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.713 4.412 5.045 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.273 7.135 5.071 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.032 6.947 5.262 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.383 7.999 3.982 1.00 0.00 H new ATOM 510 N HIS A 35 4.320 5.726 0.368 1.00 0.00 N ATOM 511 CA HIS A 35 5.581 5.424 -0.300 1.00 0.00 C ATOM 512 C HIS A 35 6.266 6.703 -0.772 1.00 0.00 C ATOM 513 O HIS A 35 7.483 6.844 -0.659 1.00 0.00 O ATOM 514 CB HIS A 35 5.342 4.491 -1.488 1.00 0.00 C ATOM 515 CG HIS A 35 5.118 3.064 -1.094 1.00 0.00 C ATOM 516 ND1 HIS A 35 6.026 2.336 -0.354 1.00 0.00 N ATOM 517 CD2 HIS A 35 4.080 2.230 -1.339 1.00 0.00 C ATOM 518 CE1 HIS A 35 5.558 1.116 -0.162 1.00 0.00 C ATOM 519 NE2 HIS A 35 4.378 1.025 -0.750 1.00 0.00 N ATOM 0 H HIS A 35 3.549 5.109 0.114 1.00 0.00 H new ATOM 0 HA HIS A 35 6.234 4.927 0.417 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.477 4.845 -2.049 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.199 4.544 -2.159 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.920 2.685 -0.009 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.185 2.468 -1.894 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.055 0.327 0.383 1.00 0.00 H new ATOM 527 N MET A 36 5.476 7.630 -1.303 1.00 0.00 N ATOM 528 CA MET A 36 6.007 8.897 -1.792 1.00 0.00 C ATOM 529 C MET A 36 6.133 9.908 -0.656 1.00 0.00 C ATOM 530 O MET A 36 5.838 11.090 -0.829 1.00 0.00 O ATOM 531 CB MET A 36 5.107 9.461 -2.894 1.00 0.00 C ATOM 532 CG MET A 36 4.963 8.537 -4.092 1.00 0.00 C ATOM 533 SD MET A 36 6.393 8.593 -5.189 1.00 0.00 S ATOM 534 CE MET A 36 6.055 7.197 -6.258 1.00 0.00 C ATOM 0 H MET A 36 4.466 7.528 -1.406 1.00 0.00 H new ATOM 0 HA MET A 36 7.000 8.712 -2.203 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.119 9.661 -2.479 1.00 0.00 H new ATOM 0 HB3 MET A 36 5.511 10.416 -3.229 1.00 0.00 H new ATOM 0 HG2 MET A 36 4.818 7.515 -3.742 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.069 8.812 -4.652 1.00 0.00 H new ATOM 0 HE1 MET A 36 6.854 7.100 -6.994 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.999 6.287 -5.661 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.106 7.353 -6.771 1.00 0.00 H new ATOM 544 N GLY A 37 6.574 9.434 0.505 1.00 0.00 N ATOM 545 CA GLY A 37 6.732 10.310 1.652 1.00 0.00 C ATOM 546 C GLY A 37 8.183 10.649 1.927 1.00 0.00 C ATOM 547 O GLY A 37 9.072 10.261 1.169 1.00 0.00 O ATOM 0 H GLY A 37 6.825 8.460 0.672 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.173 11.230 1.482 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.301 9.833 2.532 1.00 0.00 H new ATOM 551 N GLN A 38 8.424 11.377 3.013 1.00 0.00 N ATOM 552 CA GLN A 38 9.778 11.770 3.384 1.00 0.00 C ATOM 553 C GLN A 38 10.182 11.141 4.714 1.00 0.00 C ATOM 554 O GLN A 38 9.939 11.706 5.780 1.00 0.00 O ATOM 555 CB GLN A 38 9.882 13.293 3.475 1.00 0.00 C ATOM 556 CG GLN A 38 11.303 13.794 3.681 1.00 0.00 C ATOM 557 CD GLN A 38 11.411 15.302 3.571 1.00 0.00 C ATOM 558 OE1 GLN A 38 10.743 15.926 2.745 1.00 0.00 O ATOM 559 NE2 GLN A 38 12.255 15.898 4.405 1.00 0.00 N ATOM 0 H GLN A 38 7.699 11.706 3.651 1.00 0.00 H new ATOM 0 HA GLN A 38 10.458 11.411 2.611 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.480 13.732 2.562 1.00 0.00 H new ATOM 0 HB3 GLN A 38 9.259 13.643 4.298 1.00 0.00 H new ATOM 0 HG2 GLN A 38 11.657 13.479 4.663 1.00 0.00 H new ATOM 0 HG3 GLN A 38 11.958 13.332 2.943 1.00 0.00 H new ATOM 0 HE21 GLN A 38 12.789 15.343 5.074 1.00 0.00 H new ATOM 0 HE22 GLN A 38 12.370 16.911 4.377 1.00 0.00 H new ATOM 568 N LYS A 39 10.801 9.967 4.643 1.00 0.00 N ATOM 569 CA LYS A 39 11.241 9.260 5.840 1.00 0.00 C ATOM 570 C LYS A 39 12.728 8.932 5.762 1.00 0.00 C ATOM 571 O LYS A 39 13.138 8.033 5.029 1.00 0.00 O ATOM 572 CB LYS A 39 10.433 7.973 6.023 1.00 0.00 C ATOM 573 CG LYS A 39 8.969 8.215 6.350 1.00 0.00 C ATOM 574 CD LYS A 39 8.781 8.610 7.805 1.00 0.00 C ATOM 575 CE LYS A 39 8.580 7.391 8.692 1.00 0.00 C ATOM 576 NZ LYS A 39 7.223 6.801 8.525 1.00 0.00 N ATOM 0 H LYS A 39 11.009 9.485 3.769 1.00 0.00 H new ATOM 0 HA LYS A 39 11.075 9.911 6.698 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.500 7.379 5.111 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.882 7.382 6.821 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.576 9.001 5.705 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.394 7.313 6.140 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.652 9.170 8.146 1.00 0.00 H new ATOM 0 HD3 LYS A 39 7.920 9.273 7.895 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.334 6.641 8.454 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.728 7.672 9.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 7.037 6.133 9.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 6.511 7.558 8.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.172 6.299 7.616 1.00 0.00 H new ATOM 590 N ASN A 40 13.532 9.666 6.525 1.00 0.00 N ATOM 591 CA ASN A 40 14.975 9.452 6.543 1.00 0.00 C ATOM 592 C ASN A 40 15.333 8.230 7.383 1.00 0.00 C ATOM 593 O ASN A 40 15.918 7.270 6.882 1.00 0.00 O ATOM 594 CB ASN A 40 15.688 10.690 7.092 1.00 0.00 C ATOM 595 CG ASN A 40 17.180 10.663 6.824 1.00 0.00 C ATOM 596 OD1 ASN A 40 17.973 10.317 7.700 1.00 0.00 O ATOM 597 ND2 ASN A 40 17.569 11.030 5.609 1.00 0.00 N ATOM 0 H ASN A 40 13.209 10.414 7.139 1.00 0.00 H new ATOM 0 HA ASN A 40 15.304 9.276 5.519 1.00 0.00 H new ATOM 0 HB2 ASN A 40 15.257 11.584 6.642 1.00 0.00 H new ATOM 0 HB3 ASN A 40 15.516 10.759 8.166 1.00 0.00 H new ATOM 0 HD21 ASN A 40 18.561 11.033 5.370 1.00 0.00 H new ATOM 0 HD22 ASN A 40 16.876 11.309 4.914 1.00 0.00 H new ATOM 604 N SER A 41 14.976 8.273 8.663 1.00 0.00 N ATOM 605 CA SER A 41 15.262 7.171 9.574 1.00 0.00 C ATOM 606 C SER A 41 14.209 6.074 9.447 1.00 0.00 C ATOM 607 O SER A 41 13.217 6.230 8.737 1.00 0.00 O ATOM 608 CB SER A 41 15.318 7.676 11.017 1.00 0.00 C ATOM 609 OG SER A 41 14.111 8.326 11.377 1.00 0.00 O ATOM 0 H SER A 41 14.488 9.059 9.092 1.00 0.00 H new ATOM 0 HA SER A 41 16.232 6.752 9.305 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.499 6.839 11.692 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.154 8.365 11.132 1.00 0.00 H new ATOM 0 HG SER A 41 14.171 8.638 12.304 1.00 0.00 H new ATOM 615 N GLY A 42 14.435 4.963 10.142 1.00 0.00 N ATOM 616 CA GLY A 42 13.498 3.856 10.094 1.00 0.00 C ATOM 617 C GLY A 42 13.358 3.157 11.432 1.00 0.00 C ATOM 618 O GLY A 42 14.280 3.141 12.248 1.00 0.00 O ATOM 0 H GLY A 42 15.249 4.810 10.737 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.522 4.223 9.775 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.828 3.137 9.344 1.00 0.00 H new ATOM 622 N PRO A 43 12.180 2.563 11.673 1.00 0.00 N ATOM 623 CA PRO A 43 11.894 1.849 12.921 1.00 0.00 C ATOM 624 C PRO A 43 12.684 0.550 13.041 1.00 0.00 C ATOM 625 O PRO A 43 12.216 -0.512 12.631 1.00 0.00 O ATOM 626 CB PRO A 43 10.395 1.556 12.827 1.00 0.00 C ATOM 627 CG PRO A 43 10.103 1.539 11.366 1.00 0.00 C ATOM 628 CD PRO A 43 11.036 2.542 10.746 1.00 0.00 C ATOM 0 HA PRO A 43 12.174 2.433 13.797 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.148 0.601 13.291 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.809 2.320 13.339 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.264 0.546 10.947 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.063 1.802 11.173 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.338 2.243 9.742 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.571 3.524 10.660 1.00 0.00 H new ATOM 636 N SER A 44 13.885 0.643 13.604 1.00 0.00 N ATOM 637 CA SER A 44 14.742 -0.524 13.774 1.00 0.00 C ATOM 638 C SER A 44 14.518 -1.168 15.139 1.00 0.00 C ATOM 639 O SER A 44 15.159 -0.800 16.123 1.00 0.00 O ATOM 640 CB SER A 44 16.212 -0.132 13.617 1.00 0.00 C ATOM 641 OG SER A 44 17.053 -1.271 13.673 1.00 0.00 O ATOM 0 H SER A 44 14.286 1.515 13.950 1.00 0.00 H new ATOM 0 HA SER A 44 14.483 -1.249 13.002 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.355 0.383 12.667 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.491 0.569 14.404 1.00 0.00 H new ATOM 0 HG SER A 44 17.987 -0.993 13.569 1.00 0.00 H new ATOM 647 N SER A 45 13.604 -2.132 15.189 1.00 0.00 N ATOM 648 CA SER A 45 13.292 -2.825 16.433 1.00 0.00 C ATOM 649 C SER A 45 14.267 -3.975 16.674 1.00 0.00 C ATOM 650 O SER A 45 14.492 -4.807 15.796 1.00 0.00 O ATOM 651 CB SER A 45 11.858 -3.356 16.400 1.00 0.00 C ATOM 652 OG SER A 45 11.309 -3.425 17.705 1.00 0.00 O ATOM 0 H SER A 45 13.067 -2.451 14.382 1.00 0.00 H new ATOM 0 HA SER A 45 13.389 -2.112 17.251 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.241 -2.708 15.777 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.844 -4.346 15.943 1.00 0.00 H new ATOM 0 HG SER A 45 10.391 -3.766 17.656 1.00 0.00 H new ATOM 658 N GLY A 46 14.842 -4.014 17.872 1.00 0.00 N ATOM 659 CA GLY A 46 15.786 -5.064 18.208 1.00 0.00 C ATOM 660 C GLY A 46 15.235 -6.031 19.237 1.00 0.00 C ATOM 661 O GLY A 46 14.021 -6.224 19.287 1.00 0.00 O ATOM 0 H GLY A 46 14.671 -3.337 18.616 1.00 0.00 H new ATOM 0 HA2 GLY A 46 16.052 -5.612 17.304 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.703 -4.615 18.590 1.00 0.00 H new TER 665 GLY A 46 HETATM 666 ZN ZN A 181 3.720 -0.917 -0.742 1.00 0.00 ZN