USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 462 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 35 HIS HD1 : A 35 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 15 SER OG : rot -88:sc= 0.59 USER MOD Set 1.2: A 37 CYS SG : rot 166:sc= 0.826 USER MOD Set 1.3: A 51 MET CE :methyl -150:sc= -0.691 (180deg=-0.941) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.241 K(o=-0.24,f=-1.8) USER MOD Single : A 16 LYS NZ :NH3+ -135:sc= -0.148 (180deg=-1.29!) USER MOD Single : A 22 GLN :FLIP amide:sc= -0.946 F(o=-2.6,f=-0.95) USER MOD Single : A 23 ASN : amide:sc= -0.177 K(o=-0.18,f=-1.5!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.81 K(o=-1.8,f=-3.2!) USER MOD Single : A 36 THR OG1 : rot 61:sc= 0.35 USER MOD Single : A 44 LYS NZ :NH3+ -177:sc= 0.0332 (180deg=0.0325) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 48 GLN :FLIP amide:sc= -0.503 F(o=-3.4!,f=-0.5) USER MOD Single : A 54 GLN : amide:sc= -1.33 K(o=-1.3,f=-3.8!) USER MOD Single : A 57 GLN : amide:sc= -0.737 X(o=-0.74,f=-0.79) USER MOD Single : A 59 SER OG : rot 34:sc= 1.26 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 32:sc= 0.659 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.681 -3.784 29.387 1.00 0.00 N ATOM 2 CA GLY A 1 10.507 -4.611 29.594 1.00 0.00 C ATOM 3 C GLY A 1 10.709 -6.037 29.122 1.00 0.00 C ATOM 4 O GLY A 1 11.253 -6.269 28.043 1.00 0.00 O ATOM 0 H1 GLY A 1 11.490 -2.820 29.726 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.484 -4.184 29.913 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.911 -3.755 28.373 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.252 -4.615 30.654 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.661 -4.173 29.065 1.00 0.00 H new ATOM 8 N SER A 2 10.273 -6.995 29.934 1.00 0.00 N ATOM 9 CA SER A 2 10.416 -8.406 29.598 1.00 0.00 C ATOM 10 C SER A 2 9.230 -8.889 28.767 1.00 0.00 C ATOM 11 O SER A 2 8.075 -8.628 29.105 1.00 0.00 O ATOM 12 CB SER A 2 10.538 -9.246 30.870 1.00 0.00 C ATOM 13 OG SER A 2 11.881 -9.308 31.314 1.00 0.00 O ATOM 0 H SER A 2 9.818 -6.819 30.830 1.00 0.00 H new ATOM 0 HA SER A 2 11.324 -8.523 29.007 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.912 -8.818 31.653 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.168 -10.254 30.681 1.00 0.00 H new ATOM 0 HG SER A 2 11.931 -9.849 32.129 1.00 0.00 H new ATOM 19 N SER A 3 9.525 -9.592 27.679 1.00 0.00 N ATOM 20 CA SER A 3 8.485 -10.108 26.797 1.00 0.00 C ATOM 21 C SER A 3 8.809 -11.529 26.347 1.00 0.00 C ATOM 22 O SER A 3 9.949 -11.838 26.004 1.00 0.00 O ATOM 23 CB SER A 3 8.323 -9.199 25.577 1.00 0.00 C ATOM 24 OG SER A 3 7.216 -9.597 24.787 1.00 0.00 O ATOM 0 H SER A 3 10.476 -9.818 27.387 1.00 0.00 H new ATOM 0 HA SER A 3 7.548 -10.127 27.354 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.189 -8.168 25.903 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.232 -9.227 24.976 1.00 0.00 H new ATOM 0 HG SER A 3 7.133 -8.999 24.015 1.00 0.00 H new ATOM 30 N GLY A 4 7.796 -12.391 26.352 1.00 0.00 N ATOM 31 CA GLY A 4 7.993 -13.769 25.942 1.00 0.00 C ATOM 32 C GLY A 4 6.955 -14.703 26.531 1.00 0.00 C ATOM 33 O GLY A 4 6.817 -14.799 27.750 1.00 0.00 O ATOM 0 H GLY A 4 6.843 -12.159 26.633 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.957 -13.830 24.854 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.987 -14.097 26.247 1.00 0.00 H new ATOM 37 N SER A 5 6.221 -15.392 25.663 1.00 0.00 N ATOM 38 CA SER A 5 5.184 -16.318 26.104 1.00 0.00 C ATOM 39 C SER A 5 5.239 -17.616 25.303 1.00 0.00 C ATOM 40 O SER A 5 5.656 -17.625 24.144 1.00 0.00 O ATOM 41 CB SER A 5 3.803 -15.676 25.964 1.00 0.00 C ATOM 42 OG SER A 5 2.779 -16.587 26.323 1.00 0.00 O ATOM 0 H SER A 5 6.325 -15.327 24.650 1.00 0.00 H new ATOM 0 HA SER A 5 5.362 -16.551 27.154 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.744 -14.790 26.597 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.655 -15.344 24.936 1.00 0.00 H new ATOM 0 HG SER A 5 1.906 -16.152 26.227 1.00 0.00 H new ATOM 48 N SER A 6 4.814 -18.708 25.928 1.00 0.00 N ATOM 49 CA SER A 6 4.817 -20.012 25.276 1.00 0.00 C ATOM 50 C SER A 6 3.742 -20.083 24.197 1.00 0.00 C ATOM 51 O SER A 6 2.558 -20.242 24.494 1.00 0.00 O ATOM 52 CB SER A 6 4.597 -21.122 26.306 1.00 0.00 C ATOM 53 OG SER A 6 5.181 -22.340 25.877 1.00 0.00 O ATOM 0 H SER A 6 4.463 -18.716 26.886 1.00 0.00 H new ATOM 0 HA SER A 6 5.790 -20.152 24.804 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.028 -20.826 27.262 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.529 -21.265 26.469 1.00 0.00 H new ATOM 0 HG SER A 6 5.028 -23.032 26.553 1.00 0.00 H new ATOM 59 N GLY A 7 4.162 -19.963 22.941 1.00 0.00 N ATOM 60 CA GLY A 7 3.223 -20.015 21.837 1.00 0.00 C ATOM 61 C GLY A 7 3.783 -20.747 20.633 1.00 0.00 C ATOM 62 O GLY A 7 4.645 -21.615 20.771 1.00 0.00 O ATOM 0 H GLY A 7 5.136 -19.831 22.669 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.308 -20.509 22.165 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.951 -19.000 21.547 1.00 0.00 H new ATOM 66 N VAL A 8 3.292 -20.398 19.448 1.00 0.00 N ATOM 67 CA VAL A 8 3.748 -21.029 18.216 1.00 0.00 C ATOM 68 C VAL A 8 3.654 -20.066 17.038 1.00 0.00 C ATOM 69 O VAL A 8 2.629 -19.415 16.836 1.00 0.00 O ATOM 70 CB VAL A 8 2.931 -22.295 17.896 1.00 0.00 C ATOM 71 CG1 VAL A 8 1.463 -21.948 17.700 1.00 0.00 C ATOM 72 CG2 VAL A 8 3.491 -22.993 16.665 1.00 0.00 C ATOM 0 H VAL A 8 2.578 -19.681 19.316 1.00 0.00 H new ATOM 0 HA VAL A 8 4.790 -21.309 18.372 1.00 0.00 H new ATOM 0 HB VAL A 8 3.008 -22.979 18.741 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.902 -22.855 17.475 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.071 -21.496 18.611 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.363 -21.245 16.873 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.902 -23.885 16.453 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.445 -22.317 15.811 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.527 -23.277 16.848 1.00 0.00 H new ATOM 82 N GLU A 9 4.730 -19.980 16.262 1.00 0.00 N ATOM 83 CA GLU A 9 4.768 -19.095 15.103 1.00 0.00 C ATOM 84 C GLU A 9 5.654 -19.674 14.004 1.00 0.00 C ATOM 85 O GLU A 9 6.608 -20.408 14.264 1.00 0.00 O ATOM 86 CB GLU A 9 5.277 -17.710 15.508 1.00 0.00 C ATOM 87 CG GLU A 9 6.688 -17.722 16.072 1.00 0.00 C ATOM 88 CD GLU A 9 7.119 -16.365 16.593 1.00 0.00 C ATOM 89 OE1 GLU A 9 6.879 -16.086 17.787 1.00 0.00 O ATOM 90 OE2 GLU A 9 7.697 -15.584 15.810 1.00 0.00 O ATOM 0 H GLU A 9 5.587 -20.512 16.415 1.00 0.00 H new ATOM 0 HA GLU A 9 3.753 -19.002 14.715 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.248 -17.053 14.639 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.601 -17.287 16.251 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.747 -18.452 16.879 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.382 -18.047 15.297 1.00 0.00 H new ATOM 97 N PRO A 10 5.330 -19.339 12.747 1.00 0.00 N ATOM 98 CA PRO A 10 6.084 -19.814 11.582 1.00 0.00 C ATOM 99 C PRO A 10 7.473 -19.190 11.497 1.00 0.00 C ATOM 100 O PRO A 10 7.880 -18.435 12.379 1.00 0.00 O ATOM 101 CB PRO A 10 5.225 -19.369 10.397 1.00 0.00 C ATOM 102 CG PRO A 10 4.455 -18.198 10.905 1.00 0.00 C ATOM 103 CD PRO A 10 4.206 -18.469 12.364 1.00 0.00 C ATOM 0 HA PRO A 10 6.257 -20.889 11.620 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.842 -19.096 9.541 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.560 -20.168 10.068 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.016 -17.273 10.770 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.516 -18.083 10.363 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.194 -17.548 12.947 1.00 0.00 H new ATOM 0 HD3 PRO A 10 3.246 -18.960 12.523 1.00 0.00 H new ATOM 111 N SER A 11 8.197 -19.513 10.429 1.00 0.00 N ATOM 112 CA SER A 11 9.542 -18.986 10.230 1.00 0.00 C ATOM 113 C SER A 11 9.538 -17.461 10.260 1.00 0.00 C ATOM 114 O SER A 11 10.286 -16.843 11.017 1.00 0.00 O ATOM 115 CB SER A 11 10.114 -19.481 8.900 1.00 0.00 C ATOM 116 OG SER A 11 10.650 -20.786 9.030 1.00 0.00 O ATOM 0 H SER A 11 7.874 -20.137 9.689 1.00 0.00 H new ATOM 0 HA SER A 11 10.171 -19.346 11.044 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.332 -19.480 8.141 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.891 -18.798 8.558 1.00 0.00 H new ATOM 0 HG SER A 11 11.008 -21.080 8.166 1.00 0.00 H new ATOM 122 N GLU A 12 8.691 -16.861 9.430 1.00 0.00 N ATOM 123 CA GLU A 12 8.591 -15.408 9.360 1.00 0.00 C ATOM 124 C GLU A 12 7.213 -14.981 8.863 1.00 0.00 C ATOM 125 O GLU A 12 6.593 -15.670 8.054 1.00 0.00 O ATOM 126 CB GLU A 12 9.675 -14.843 8.439 1.00 0.00 C ATOM 127 CG GLU A 12 9.637 -15.417 7.033 1.00 0.00 C ATOM 128 CD GLU A 12 10.947 -15.230 6.292 1.00 0.00 C ATOM 129 OE1 GLU A 12 11.482 -14.102 6.309 1.00 0.00 O ATOM 130 OE2 GLU A 12 11.435 -16.211 5.694 1.00 0.00 O ATOM 0 H GLU A 12 8.064 -17.358 8.797 1.00 0.00 H new ATOM 0 HA GLU A 12 8.735 -15.011 10.365 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.565 -13.760 8.384 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.653 -15.042 8.878 1.00 0.00 H new ATOM 0 HG2 GLU A 12 9.401 -16.480 7.085 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.834 -14.939 6.471 1.00 0.00 H new ATOM 137 N GLU A 13 6.740 -13.840 9.356 1.00 0.00 N ATOM 138 CA GLU A 13 5.434 -13.322 8.964 1.00 0.00 C ATOM 139 C GLU A 13 5.410 -12.980 7.477 1.00 0.00 C ATOM 140 O GLU A 13 6.442 -12.996 6.809 1.00 0.00 O ATOM 141 CB GLU A 13 5.083 -12.084 9.790 1.00 0.00 C ATOM 142 CG GLU A 13 6.002 -10.901 9.534 1.00 0.00 C ATOM 143 CD GLU A 13 6.085 -9.959 10.719 1.00 0.00 C ATOM 144 OE1 GLU A 13 6.846 -10.258 11.663 1.00 0.00 O ATOM 145 OE2 GLU A 13 5.389 -8.922 10.703 1.00 0.00 O ATOM 0 H GLU A 13 7.241 -13.257 10.027 1.00 0.00 H new ATOM 0 HA GLU A 13 4.691 -14.097 9.153 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.057 -11.790 9.570 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.122 -12.341 10.849 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.001 -11.267 9.295 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.646 -10.352 8.662 1.00 0.00 H new ATOM 152 N ASN A 14 4.222 -12.672 6.967 1.00 0.00 N ATOM 153 CA ASN A 14 4.061 -12.327 5.559 1.00 0.00 C ATOM 154 C ASN A 14 2.869 -11.396 5.360 1.00 0.00 C ATOM 155 O ASN A 14 1.787 -11.632 5.898 1.00 0.00 O ATOM 156 CB ASN A 14 3.879 -13.593 4.720 1.00 0.00 C ATOM 157 CG ASN A 14 3.569 -13.285 3.267 1.00 0.00 C ATOM 158 OD1 ASN A 14 3.984 -12.253 2.738 1.00 0.00 O ATOM 159 ND2 ASN A 14 2.836 -14.180 2.616 1.00 0.00 N ATOM 0 H ASN A 14 3.357 -12.654 7.507 1.00 0.00 H new ATOM 0 HA ASN A 14 4.963 -11.809 5.232 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.786 -14.196 4.775 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.072 -14.192 5.142 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.595 -14.027 1.637 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.514 -15.021 3.095 1.00 0.00 H new ATOM 166 N SER A 15 3.075 -10.338 4.583 1.00 0.00 N ATOM 167 CA SER A 15 2.018 -9.369 4.315 1.00 0.00 C ATOM 168 C SER A 15 0.840 -10.032 3.608 1.00 0.00 C ATOM 169 O SER A 15 0.893 -10.305 2.409 1.00 0.00 O ATOM 170 CB SER A 15 2.556 -8.217 3.463 1.00 0.00 C ATOM 171 OG SER A 15 3.488 -7.437 4.191 1.00 0.00 O ATOM 0 H SER A 15 3.964 -10.130 4.128 1.00 0.00 H new ATOM 0 HA SER A 15 1.671 -8.974 5.270 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.032 -8.615 2.566 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.729 -7.588 3.133 1.00 0.00 H new ATOM 0 HG SER A 15 3.013 -6.734 4.682 1.00 0.00 H new ATOM 177 N LYS A 16 -0.225 -10.288 4.361 1.00 0.00 N ATOM 178 CA LYS A 16 -1.419 -10.918 3.808 1.00 0.00 C ATOM 179 C LYS A 16 -2.530 -9.893 3.605 1.00 0.00 C ATOM 180 O LYS A 16 -3.194 -9.881 2.568 1.00 0.00 O ATOM 181 CB LYS A 16 -1.905 -12.035 4.734 1.00 0.00 C ATOM 182 CG LYS A 16 -2.205 -11.567 6.147 1.00 0.00 C ATOM 183 CD LYS A 16 -2.758 -12.695 7.003 1.00 0.00 C ATOM 184 CE LYS A 16 -1.647 -13.449 7.717 1.00 0.00 C ATOM 185 NZ LYS A 16 -0.963 -14.415 6.811 1.00 0.00 N ATOM 0 H LYS A 16 -0.286 -10.069 5.355 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.160 -11.344 2.839 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.804 -12.482 4.310 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.148 -12.818 4.773 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.295 -11.176 6.602 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.923 -10.748 6.115 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.453 -12.289 7.737 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.323 -13.385 6.377 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.918 -12.739 8.108 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.061 -13.983 8.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.838 -15.323 7.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.540 -14.560 5.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.033 -14.037 6.539 1.00 0.00 H new ATOM 199 N ASP A 17 -2.726 -9.033 4.599 1.00 0.00 N ATOM 200 CA ASP A 17 -3.755 -8.003 4.527 1.00 0.00 C ATOM 201 C ASP A 17 -3.257 -6.695 5.135 1.00 0.00 C ATOM 202 O ASP A 17 -2.160 -6.634 5.691 1.00 0.00 O ATOM 203 CB ASP A 17 -5.022 -8.466 5.249 1.00 0.00 C ATOM 204 CG ASP A 17 -5.681 -9.645 4.561 1.00 0.00 C ATOM 205 OD1 ASP A 17 -6.447 -9.420 3.600 1.00 0.00 O ATOM 206 OD2 ASP A 17 -5.432 -10.793 4.983 1.00 0.00 O ATOM 0 H ASP A 17 -2.185 -9.029 5.464 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.988 -7.829 3.476 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.773 -8.740 6.274 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.729 -7.638 5.303 1.00 0.00 H new ATOM 211 N CYS A 18 -4.071 -5.650 5.023 1.00 0.00 N ATOM 212 CA CYS A 18 -3.713 -4.343 5.561 1.00 0.00 C ATOM 213 C CYS A 18 -3.620 -4.386 7.083 1.00 0.00 C ATOM 214 O CYS A 18 -4.535 -4.857 7.758 1.00 0.00 O ATOM 215 CB CYS A 18 -4.742 -3.294 5.131 1.00 0.00 C ATOM 216 SG CYS A 18 -4.368 -1.606 5.708 1.00 0.00 S ATOM 0 H CYS A 18 -4.982 -5.683 4.565 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.735 -4.070 5.164 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.807 -3.289 4.043 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.722 -3.586 5.507 1.00 0.00 H new ATOM 221 N VAL A 19 -2.508 -3.890 7.617 1.00 0.00 N ATOM 222 CA VAL A 19 -2.295 -3.872 9.059 1.00 0.00 C ATOM 223 C VAL A 19 -2.744 -2.546 9.664 1.00 0.00 C ATOM 224 O VAL A 19 -2.311 -2.169 10.752 1.00 0.00 O ATOM 225 CB VAL A 19 -0.814 -4.108 9.411 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.309 -5.388 8.763 1.00 0.00 C ATOM 227 CG2 VAL A 19 0.031 -2.915 8.986 1.00 0.00 C ATOM 0 H VAL A 19 -1.741 -3.495 7.072 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.894 -4.681 9.477 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.728 -4.218 10.492 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.739 -5.538 9.023 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.897 -6.233 9.121 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.407 -5.311 7.680 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.074 -3.099 9.242 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.058 -2.771 7.909 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.317 -2.020 9.502 1.00 0.00 H new ATOM 237 N VAL A 20 -3.618 -1.842 8.950 1.00 0.00 N ATOM 238 CA VAL A 20 -4.128 -0.559 9.416 1.00 0.00 C ATOM 239 C VAL A 20 -5.644 -0.596 9.575 1.00 0.00 C ATOM 240 O VAL A 20 -6.184 -0.142 10.584 1.00 0.00 O ATOM 241 CB VAL A 20 -3.751 0.579 8.449 1.00 0.00 C ATOM 242 CG1 VAL A 20 -4.303 1.907 8.947 1.00 0.00 C ATOM 243 CG2 VAL A 20 -2.242 0.652 8.274 1.00 0.00 C ATOM 0 H VAL A 20 -3.987 -2.140 8.047 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.669 -0.368 10.386 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.196 0.369 7.477 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.027 2.700 8.251 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.389 1.847 9.016 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.889 2.127 9.931 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.994 1.462 7.588 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.772 0.838 9.240 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.877 -0.292 7.869 1.00 0.00 H new ATOM 253 N CYS A 21 -6.326 -1.139 8.572 1.00 0.00 N ATOM 254 CA CYS A 21 -7.780 -1.235 8.599 1.00 0.00 C ATOM 255 C CYS A 21 -8.233 -2.679 8.403 1.00 0.00 C ATOM 256 O CYS A 21 -9.418 -2.988 8.517 1.00 0.00 O ATOM 257 CB CYS A 21 -8.391 -0.345 7.516 1.00 0.00 C ATOM 258 SG CYS A 21 -8.140 -0.961 5.819 1.00 0.00 S ATOM 0 H CYS A 21 -5.894 -1.519 7.730 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.124 -0.894 9.576 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.461 -0.248 7.701 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.961 0.654 7.596 1.00 0.00 H new ATOM 263 N GLN A 22 -7.280 -3.557 8.105 1.00 0.00 N ATOM 264 CA GLN A 22 -7.582 -4.968 7.892 1.00 0.00 C ATOM 265 C GLN A 22 -8.992 -5.145 7.339 1.00 0.00 C ATOM 266 O GLN A 22 -9.752 -5.990 7.810 1.00 0.00 O ATOM 267 CB GLN A 22 -7.432 -5.746 9.200 1.00 0.00 C ATOM 268 CG GLN A 22 -8.056 -5.047 10.398 1.00 0.00 C ATOM 269 CD GLN A 22 -9.537 -5.334 10.535 1.00 0.00 C ATOM 270 OE1 GLN A 22 -9.869 -6.446 11.182 1.00 0.00 O flip ATOM 271 NE2 GLN A 22 -10.377 -4.565 10.066 1.00 0.00 N flip ATOM 0 H GLN A 22 -6.294 -3.317 8.006 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.874 -5.360 7.162 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -7.890 -6.728 9.084 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.372 -5.910 9.396 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.543 -5.364 11.306 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.905 -3.971 10.305 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.079 -3.721 9.576 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -11.371 -4.772 10.167 1.00 0.00 H new ATOM 280 N ASN A 23 -9.334 -4.343 6.335 1.00 0.00 N ATOM 281 CA ASN A 23 -10.653 -4.412 5.718 1.00 0.00 C ATOM 282 C ASN A 23 -10.538 -4.607 4.209 1.00 0.00 C ATOM 283 O ASN A 23 -11.324 -5.336 3.605 1.00 0.00 O ATOM 284 CB ASN A 23 -11.447 -3.140 6.021 1.00 0.00 C ATOM 285 CG ASN A 23 -12.919 -3.283 5.683 1.00 0.00 C ATOM 286 OD1 ASN A 23 -13.281 -3.559 4.539 1.00 0.00 O ATOM 287 ND2 ASN A 23 -13.775 -3.094 6.680 1.00 0.00 N ATOM 0 H ASN A 23 -8.716 -3.639 5.932 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.179 -5.269 6.138 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.342 -2.892 7.077 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.026 -2.309 5.455 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -14.778 -3.176 6.514 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.430 -2.867 7.613 1.00 0.00 H new ATOM 294 N GLY A 24 -9.552 -3.949 3.606 1.00 0.00 N ATOM 295 CA GLY A 24 -9.352 -4.063 2.174 1.00 0.00 C ATOM 296 C GLY A 24 -8.155 -4.924 1.822 1.00 0.00 C ATOM 297 O GLY A 24 -7.423 -5.374 2.705 1.00 0.00 O ATOM 0 H GLY A 24 -8.889 -3.339 4.084 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.247 -4.487 1.718 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.218 -3.068 1.749 1.00 0.00 H new ATOM 301 N THR A 25 -7.954 -5.156 0.528 1.00 0.00 N ATOM 302 CA THR A 25 -6.840 -5.972 0.063 1.00 0.00 C ATOM 303 C THR A 25 -5.669 -5.101 -0.380 1.00 0.00 C ATOM 304 O THR A 25 -5.761 -4.378 -1.374 1.00 0.00 O ATOM 305 CB THR A 25 -7.260 -6.882 -1.107 1.00 0.00 C ATOM 306 OG1 THR A 25 -8.270 -7.799 -0.675 1.00 0.00 O ATOM 307 CG2 THR A 25 -6.065 -7.653 -1.649 1.00 0.00 C ATOM 0 H THR A 25 -8.548 -4.790 -0.216 1.00 0.00 H new ATOM 0 HA THR A 25 -6.530 -6.593 0.903 1.00 0.00 H new ATOM 0 HB THR A 25 -7.658 -6.253 -1.904 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.533 -8.373 -1.425 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.386 -8.289 -2.474 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.310 -6.951 -2.004 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.642 -8.272 -0.858 1.00 0.00 H new ATOM 315 N VAL A 26 -4.568 -5.174 0.361 1.00 0.00 N ATOM 316 CA VAL A 26 -3.379 -4.394 0.043 1.00 0.00 C ATOM 317 C VAL A 26 -2.833 -4.759 -1.333 1.00 0.00 C ATOM 318 O VAL A 26 -2.365 -5.876 -1.550 1.00 0.00 O ATOM 319 CB VAL A 26 -2.272 -4.604 1.094 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.629 -3.899 2.394 1.00 0.00 C ATOM 321 CG2 VAL A 26 -2.037 -6.088 1.330 1.00 0.00 C ATOM 0 H VAL A 26 -4.475 -5.766 1.186 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.679 -3.346 0.045 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.347 -4.169 0.715 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.836 -4.059 3.124 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.743 -2.831 2.209 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.565 -4.302 2.781 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.252 -6.218 2.075 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.957 -6.550 1.688 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.733 -6.561 0.396 1.00 0.00 H new ATOM 331 N ASN A 27 -2.898 -3.808 -2.260 1.00 0.00 N ATOM 332 CA ASN A 27 -2.411 -4.030 -3.617 1.00 0.00 C ATOM 333 C ASN A 27 -1.355 -2.994 -3.992 1.00 0.00 C ATOM 334 O ASN A 27 -1.247 -2.596 -5.152 1.00 0.00 O ATOM 335 CB ASN A 27 -3.570 -3.977 -4.613 1.00 0.00 C ATOM 336 CG ASN A 27 -3.187 -4.519 -5.976 1.00 0.00 C ATOM 337 OD1 ASN A 27 -2.832 -5.689 -6.114 1.00 0.00 O ATOM 338 ND2 ASN A 27 -3.258 -3.666 -6.993 1.00 0.00 N ATOM 0 H ASN A 27 -3.283 -2.878 -2.096 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.954 -5.019 -3.655 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.410 -4.550 -4.220 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.909 -2.946 -4.717 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.013 -3.973 -7.934 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.558 -2.704 -6.832 1.00 0.00 H new ATOM 345 N TRP A 28 -0.582 -2.561 -3.003 1.00 0.00 N ATOM 346 CA TRP A 28 0.465 -1.571 -3.229 1.00 0.00 C ATOM 347 C TRP A 28 1.702 -1.887 -2.395 1.00 0.00 C ATOM 348 O TRP A 28 1.598 -2.216 -1.213 1.00 0.00 O ATOM 349 CB TRP A 28 -0.048 -0.170 -2.893 1.00 0.00 C ATOM 350 CG TRP A 28 -1.062 0.341 -3.871 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.395 0.047 -3.898 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.824 1.235 -4.964 1.00 0.00 C ATOM 353 NE1 TRP A 28 -3.001 0.703 -4.942 1.00 0.00 N ATOM 354 CE2 TRP A 28 -2.058 1.439 -5.611 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.311 1.884 -5.457 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -2.186 2.265 -6.726 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.183 2.702 -6.564 1.00 0.00 C ATOM 358 CH2 TRP A 28 -1.058 2.887 -7.187 1.00 0.00 C ATOM 0 H TRP A 28 -0.660 -2.879 -2.037 1.00 0.00 H new ATOM 0 HA TRP A 28 0.742 -1.605 -4.283 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.489 -0.182 -1.896 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.795 0.520 -2.861 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.899 -0.606 -3.201 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.991 0.651 -5.180 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.271 1.749 -4.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.141 2.409 -7.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.054 3.207 -6.955 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.126 3.534 -8.049 1.00 0.00 H new ATOM 369 N VAL A 29 2.872 -1.785 -3.017 1.00 0.00 N ATOM 370 CA VAL A 29 4.129 -2.058 -2.331 1.00 0.00 C ATOM 371 C VAL A 29 4.832 -0.764 -1.935 1.00 0.00 C ATOM 372 O VAL A 29 4.791 0.227 -2.666 1.00 0.00 O ATOM 373 CB VAL A 29 5.077 -2.897 -3.209 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.420 -4.212 -3.599 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.493 -2.111 -4.444 1.00 0.00 C ATOM 0 H VAL A 29 2.976 -1.515 -3.995 1.00 0.00 H new ATOM 0 HA VAL A 29 3.883 -2.623 -1.432 1.00 0.00 H new ATOM 0 HB VAL A 29 5.973 -3.124 -2.632 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.105 -4.791 -4.219 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.177 -4.778 -2.700 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.506 -4.010 -4.158 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.163 -2.718 -5.053 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.608 -1.852 -5.025 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.007 -1.199 -4.139 1.00 0.00 H new ATOM 385 N LEU A 30 5.476 -0.779 -0.774 1.00 0.00 N ATOM 386 CA LEU A 30 6.191 0.394 -0.280 1.00 0.00 C ATOM 387 C LEU A 30 7.696 0.232 -0.462 1.00 0.00 C ATOM 388 O LEU A 30 8.433 0.048 0.507 1.00 0.00 O ATOM 389 CB LEU A 30 5.866 0.628 1.196 1.00 0.00 C ATOM 390 CG LEU A 30 4.381 0.723 1.550 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.196 0.811 3.057 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.744 1.921 0.862 1.00 0.00 C ATOM 0 H LEU A 30 5.518 -1.590 -0.156 1.00 0.00 H new ATOM 0 HA LEU A 30 5.866 1.258 -0.859 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.306 -0.182 1.777 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.354 1.550 1.513 1.00 0.00 H new ATOM 0 HG LEU A 30 3.884 -0.180 1.196 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.133 0.878 3.290 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.615 -0.078 3.528 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.707 1.697 3.435 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.688 1.973 1.125 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.244 2.834 1.185 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.844 1.816 -0.218 1.00 0.00 H new ATOM 404 N LEU A 31 8.147 0.303 -1.709 1.00 0.00 N ATOM 405 CA LEU A 31 9.567 0.166 -2.019 1.00 0.00 C ATOM 406 C LEU A 31 10.397 1.163 -1.218 1.00 0.00 C ATOM 407 O LEU A 31 9.901 2.190 -0.752 1.00 0.00 O ATOM 408 CB LEU A 31 9.805 0.373 -3.515 1.00 0.00 C ATOM 409 CG LEU A 31 9.490 -0.821 -4.417 1.00 0.00 C ATOM 410 CD1 LEU A 31 9.088 -0.351 -5.806 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.686 -1.759 -4.496 1.00 0.00 C ATOM 0 H LEU A 31 7.551 0.455 -2.523 1.00 0.00 H new ATOM 0 HA LEU A 31 9.878 -0.842 -1.744 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.203 1.220 -3.844 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.850 0.648 -3.662 1.00 0.00 H new ATOM 0 HG LEU A 31 8.652 -1.367 -3.984 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.868 -1.215 -6.433 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.202 0.280 -5.734 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.905 0.219 -6.248 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.444 -2.603 -5.142 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.543 -1.223 -4.905 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.929 -2.124 -3.498 1.00 0.00 H new ATOM 423 N PRO A 32 11.692 0.857 -1.052 1.00 0.00 N ATOM 424 CA PRO A 32 12.294 -0.362 -1.601 1.00 0.00 C ATOM 425 C PRO A 32 11.805 -1.620 -0.889 1.00 0.00 C ATOM 426 O PRO A 32 11.456 -2.611 -1.531 1.00 0.00 O ATOM 427 CB PRO A 32 13.792 -0.159 -1.358 1.00 0.00 C ATOM 428 CG PRO A 32 13.865 0.773 -0.198 1.00 0.00 C ATOM 429 CD PRO A 32 12.669 1.678 -0.318 1.00 0.00 C ATOM 0 HA PRO A 32 12.035 -0.508 -2.650 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.289 -1.104 -1.138 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.282 0.262 -2.236 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.847 0.225 0.744 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.792 1.347 -0.216 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.290 1.975 0.660 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.911 2.594 -0.858 1.00 0.00 H new ATOM 437 N CYS A 33 11.782 -1.572 0.438 1.00 0.00 N ATOM 438 CA CYS A 33 11.336 -2.706 1.237 1.00 0.00 C ATOM 439 C CYS A 33 10.316 -3.545 0.471 1.00 0.00 C ATOM 440 O CYS A 33 10.348 -4.774 0.518 1.00 0.00 O ATOM 441 CB CYS A 33 10.728 -2.222 2.554 1.00 0.00 C ATOM 442 SG CYS A 33 8.946 -1.858 2.461 1.00 0.00 S ATOM 0 H CYS A 33 12.067 -0.759 0.983 1.00 0.00 H new ATOM 0 HA CYS A 33 12.204 -3.329 1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.893 -2.981 3.319 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.255 -1.324 2.877 1.00 0.00 H new ATOM 447 N ARG A 34 9.415 -2.868 -0.233 1.00 0.00 N ATOM 448 CA ARG A 34 8.384 -3.550 -1.009 1.00 0.00 C ATOM 449 C ARG A 34 7.431 -4.314 -0.095 1.00 0.00 C ATOM 450 O ARG A 34 7.230 -5.518 -0.258 1.00 0.00 O ATOM 451 CB ARG A 34 9.024 -4.509 -2.014 1.00 0.00 C ATOM 452 CG ARG A 34 8.016 -5.235 -2.890 1.00 0.00 C ATOM 453 CD ARG A 34 8.663 -5.771 -4.157 1.00 0.00 C ATOM 454 NE ARG A 34 9.550 -6.899 -3.884 1.00 0.00 N ATOM 455 CZ ARG A 34 10.854 -6.772 -3.667 1.00 0.00 C ATOM 456 NH1 ARG A 34 11.420 -5.573 -3.691 1.00 0.00 N ATOM 457 NH2 ARG A 34 11.595 -7.846 -3.425 1.00 0.00 N ATOM 0 H ARG A 34 9.377 -1.850 -0.283 1.00 0.00 H new ATOM 0 HA ARG A 34 7.813 -2.796 -1.550 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.710 -3.950 -2.651 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.619 -5.245 -1.473 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.572 -6.058 -2.330 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.205 -4.556 -3.154 1.00 0.00 H new ATOM 0 HD2 ARG A 34 7.887 -6.081 -4.857 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.228 -4.974 -4.640 1.00 0.00 H new ATOM 0 HE ARG A 34 9.146 -7.835 -3.859 1.00 0.00 H new ATOM 0 HH11 ARG A 34 10.854 -4.745 -3.876 1.00 0.00 H new ATOM 0 HH12 ARG A 34 12.422 -5.479 -3.524 1.00 0.00 H new ATOM 0 HH21 ARG A 34 11.163 -8.770 -3.406 1.00 0.00 H new ATOM 0 HH22 ARG A 34 12.596 -7.748 -3.258 1.00 0.00 H new ATOM 471 N HIS A 35 6.848 -3.607 0.868 1.00 0.00 N ATOM 472 CA HIS A 35 5.916 -4.219 1.809 1.00 0.00 C ATOM 473 C HIS A 35 4.485 -3.776 1.521 1.00 0.00 C ATOM 474 O HIS A 35 4.168 -2.587 1.573 1.00 0.00 O ATOM 475 CB HIS A 35 6.296 -3.856 3.244 1.00 0.00 C ATOM 476 CG HIS A 35 7.570 -4.494 3.706 1.00 0.00 C ATOM 477 ND1 HIS A 35 8.259 -4.075 4.825 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.279 -5.528 3.194 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.337 -4.823 4.981 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.372 -5.712 4.005 1.00 0.00 N ATOM 0 H HIS A 35 7.004 -2.610 1.017 1.00 0.00 H new ATOM 0 HA HIS A 35 5.974 -5.301 1.689 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.392 -2.773 3.323 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.487 -4.154 3.912 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.031 -6.101 2.313 1.00 0.00 H new ATOM 0 HE1 HIS A 35 10.066 -4.724 5.772 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.094 -6.421 3.875 1.00 0.00 H new ATOM 488 N THR A 36 3.622 -4.740 1.216 1.00 0.00 N ATOM 489 CA THR A 36 2.225 -4.450 0.919 1.00 0.00 C ATOM 490 C THR A 36 1.370 -4.508 2.180 1.00 0.00 C ATOM 491 O THR A 36 0.710 -5.513 2.448 1.00 0.00 O ATOM 492 CB THR A 36 1.656 -5.434 -0.119 1.00 0.00 C ATOM 493 OG1 THR A 36 1.887 -6.782 0.305 1.00 0.00 O ATOM 494 CG2 THR A 36 2.291 -5.211 -1.483 1.00 0.00 C ATOM 0 H THR A 36 3.866 -5.729 1.168 1.00 0.00 H new ATOM 0 HA THR A 36 2.193 -3.441 0.508 1.00 0.00 H new ATOM 0 HB THR A 36 0.584 -5.258 -0.202 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.434 -6.938 1.160 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.873 -5.918 -2.199 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.088 -4.193 -1.817 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.368 -5.361 -1.412 1.00 0.00 H new ATOM 502 N CYS A 37 1.387 -3.425 2.950 1.00 0.00 N ATOM 503 CA CYS A 37 0.612 -3.354 4.184 1.00 0.00 C ATOM 504 C CYS A 37 -0.266 -2.107 4.203 1.00 0.00 C ATOM 505 O CYS A 37 -0.567 -1.562 5.266 1.00 0.00 O ATOM 506 CB CYS A 37 1.545 -3.354 5.396 1.00 0.00 C ATOM 507 SG CYS A 37 1.989 -5.004 5.985 1.00 0.00 S ATOM 0 H CYS A 37 1.928 -2.586 2.742 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.033 -4.231 4.231 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.456 -2.814 5.139 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.068 -2.806 6.208 1.00 0.00 H new ATOM 0 HG CYS A 37 2.996 -4.916 6.803 1.00 0.00 H new ATOM 513 N LEU A 38 -0.674 -1.659 3.020 1.00 0.00 N ATOM 514 CA LEU A 38 -1.517 -0.474 2.900 1.00 0.00 C ATOM 515 C LEU A 38 -2.420 -0.571 1.676 1.00 0.00 C ATOM 516 O LEU A 38 -1.943 -0.668 0.545 1.00 0.00 O ATOM 517 CB LEU A 38 -0.652 0.785 2.813 1.00 0.00 C ATOM 518 CG LEU A 38 -0.005 1.247 4.119 1.00 0.00 C ATOM 519 CD1 LEU A 38 0.768 2.538 3.904 1.00 0.00 C ATOM 520 CD2 LEU A 38 -1.060 1.429 5.201 1.00 0.00 C ATOM 0 H LEU A 38 -0.435 -2.098 2.131 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.146 -0.414 3.788 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.137 0.609 2.082 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.267 1.598 2.428 1.00 0.00 H new ATOM 0 HG LEU A 38 0.695 0.479 4.447 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.221 2.851 4.844 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.549 2.375 3.161 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.089 3.314 3.552 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.582 1.758 6.124 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.784 2.178 4.881 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.570 0.482 5.375 1.00 0.00 H new ATOM 532 N CYS A 39 -3.728 -0.542 1.907 1.00 0.00 N ATOM 533 CA CYS A 39 -4.699 -0.624 0.823 1.00 0.00 C ATOM 534 C CYS A 39 -4.497 0.511 -0.177 1.00 0.00 C ATOM 535 O CYS A 39 -3.747 1.453 0.082 1.00 0.00 O ATOM 536 CB CYS A 39 -6.124 -0.579 1.381 1.00 0.00 C ATOM 537 SG CYS A 39 -6.418 -1.731 2.761 1.00 0.00 S ATOM 0 H CYS A 39 -4.140 -0.462 2.837 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.548 -1.571 0.306 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.340 0.435 1.716 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.825 -0.805 0.577 1.00 0.00 H new ATOM 542 N ASP A 40 -5.169 0.414 -1.318 1.00 0.00 N ATOM 543 CA ASP A 40 -5.064 1.433 -2.356 1.00 0.00 C ATOM 544 C ASP A 40 -5.258 2.827 -1.770 1.00 0.00 C ATOM 545 O ASP A 40 -4.874 3.826 -2.378 1.00 0.00 O ATOM 546 CB ASP A 40 -6.098 1.180 -3.454 1.00 0.00 C ATOM 547 CG ASP A 40 -6.393 2.423 -4.270 1.00 0.00 C ATOM 548 OD1 ASP A 40 -5.578 2.760 -5.154 1.00 0.00 O ATOM 549 OD2 ASP A 40 -7.438 3.061 -4.023 1.00 0.00 O ATOM 0 H ASP A 40 -5.792 -0.360 -1.548 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.065 1.376 -2.788 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.736 0.393 -4.115 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.022 0.818 -3.003 1.00 0.00 H new ATOM 554 N GLY A 41 -5.857 2.889 -0.585 1.00 0.00 N ATOM 555 CA GLY A 41 -6.092 4.166 0.063 1.00 0.00 C ATOM 556 C GLY A 41 -5.127 4.425 1.203 1.00 0.00 C ATOM 557 O GLY A 41 -4.462 5.461 1.241 1.00 0.00 O ATOM 0 H GLY A 41 -6.184 2.077 -0.062 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.003 4.965 -0.673 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.113 4.195 0.442 1.00 0.00 H new ATOM 561 N CYS A 42 -5.049 3.482 2.135 1.00 0.00 N ATOM 562 CA CYS A 42 -4.159 3.612 3.283 1.00 0.00 C ATOM 563 C CYS A 42 -2.722 3.858 2.833 1.00 0.00 C ATOM 564 O CYS A 42 -1.883 4.302 3.616 1.00 0.00 O ATOM 565 CB CYS A 42 -4.225 2.354 4.152 1.00 0.00 C ATOM 566 SG CYS A 42 -5.918 1.778 4.500 1.00 0.00 S ATOM 0 H CYS A 42 -5.592 2.618 2.118 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.489 4.469 3.871 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.675 1.554 3.656 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.718 2.551 5.097 1.00 0.00 H new ATOM 571 N VAL A 43 -2.447 3.568 1.565 1.00 0.00 N ATOM 572 CA VAL A 43 -1.113 3.758 1.009 1.00 0.00 C ATOM 573 C VAL A 43 -0.709 5.227 1.041 1.00 0.00 C ATOM 574 O VAL A 43 0.462 5.556 1.230 1.00 0.00 O ATOM 575 CB VAL A 43 -1.033 3.247 -0.442 1.00 0.00 C ATOM 576 CG1 VAL A 43 -2.004 4.007 -1.331 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.390 3.366 -0.969 1.00 0.00 C ATOM 0 H VAL A 43 -3.131 3.200 0.904 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.426 3.182 1.629 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.316 2.194 -0.455 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.933 3.632 -2.352 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -3.020 3.867 -0.963 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.756 5.068 -1.316 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.430 3.001 -1.995 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.701 4.410 -0.943 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.059 2.772 -0.347 1.00 0.00 H new ATOM 587 N LYS A 44 -1.687 6.109 0.859 1.00 0.00 N ATOM 588 CA LYS A 44 -1.435 7.545 0.869 1.00 0.00 C ATOM 589 C LYS A 44 -1.617 8.119 2.270 1.00 0.00 C ATOM 590 O LYS A 44 -1.191 9.240 2.552 1.00 0.00 O ATOM 591 CB LYS A 44 -2.371 8.255 -0.111 1.00 0.00 C ATOM 592 CG LYS A 44 -3.743 8.556 0.468 1.00 0.00 C ATOM 593 CD LYS A 44 -4.804 8.626 -0.617 1.00 0.00 C ATOM 594 CE LYS A 44 -6.036 9.381 -0.144 1.00 0.00 C ATOM 595 NZ LYS A 44 -6.863 8.565 0.787 1.00 0.00 N ATOM 0 H LYS A 44 -2.662 5.854 0.703 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.403 7.710 0.559 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.908 9.189 -0.431 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.489 7.636 -1.001 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.011 7.785 1.191 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.711 9.502 1.008 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.392 9.116 -1.499 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.087 7.617 -0.916 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.729 10.301 0.354 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.638 9.670 -1.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.719 9.095 1.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.135 7.676 0.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.314 8.353 1.644 1.00 0.00 H new ATOM 609 N TYR A 45 -2.250 7.345 3.144 1.00 0.00 N ATOM 610 CA TYR A 45 -2.490 7.778 4.515 1.00 0.00 C ATOM 611 C TYR A 45 -1.178 8.119 5.215 1.00 0.00 C ATOM 612 O TYR A 45 -1.094 9.098 5.957 1.00 0.00 O ATOM 613 CB TYR A 45 -3.228 6.688 5.294 1.00 0.00 C ATOM 614 CG TYR A 45 -4.734 6.799 5.211 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.374 6.930 3.985 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.517 6.773 6.359 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.749 7.032 3.904 1.00 0.00 C ATOM 618 CE2 TYR A 45 -6.892 6.874 6.288 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.504 7.003 5.059 1.00 0.00 C ATOM 620 OH TYR A 45 -8.874 7.105 4.984 1.00 0.00 O ATOM 0 H TYR A 45 -2.606 6.414 2.927 1.00 0.00 H new ATOM 0 HA TYR A 45 -3.109 8.675 4.484 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.923 5.713 4.916 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -2.926 6.733 6.340 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.786 6.952 3.079 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.041 6.672 7.323 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -7.230 7.134 2.943 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.485 6.852 7.190 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.255 7.067 5.886 1.00 0.00 H new ATOM 630 N PHE A 46 -0.157 7.305 4.973 1.00 0.00 N ATOM 631 CA PHE A 46 1.152 7.519 5.580 1.00 0.00 C ATOM 632 C PHE A 46 2.253 7.489 4.523 1.00 0.00 C ATOM 633 O PHE A 46 2.278 6.607 3.664 1.00 0.00 O ATOM 634 CB PHE A 46 1.424 6.455 6.646 1.00 0.00 C ATOM 635 CG PHE A 46 0.177 5.926 7.295 1.00 0.00 C ATOM 636 CD1 PHE A 46 -0.366 6.559 8.402 1.00 0.00 C ATOM 637 CD2 PHE A 46 -0.452 4.795 6.799 1.00 0.00 C ATOM 638 CE1 PHE A 46 -1.514 6.073 9.001 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.599 4.306 7.394 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.130 4.945 8.497 1.00 0.00 C ATOM 0 H PHE A 46 -0.210 6.491 4.361 1.00 0.00 H new ATOM 0 HA PHE A 46 1.150 8.502 6.050 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.967 5.627 6.191 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.072 6.878 7.413 1.00 0.00 H new ATOM 0 HD1 PHE A 46 0.112 7.441 8.801 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -0.041 4.290 5.937 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -1.928 6.576 9.862 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -2.080 3.424 6.997 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.026 4.563 8.964 1.00 0.00 H new ATOM 650 N GLN A 47 3.161 8.456 4.596 1.00 0.00 N ATOM 651 CA GLN A 47 4.263 8.541 3.645 1.00 0.00 C ATOM 652 C GLN A 47 5.416 7.635 4.066 1.00 0.00 C ATOM 653 O GLN A 47 6.581 7.943 3.817 1.00 0.00 O ATOM 654 CB GLN A 47 4.752 9.986 3.525 1.00 0.00 C ATOM 655 CG GLN A 47 4.015 10.791 2.467 1.00 0.00 C ATOM 656 CD GLN A 47 4.803 12.001 2.002 1.00 0.00 C ATOM 657 OE1 GLN A 47 5.446 12.681 2.802 1.00 0.00 O ATOM 658 NE2 GLN A 47 4.754 12.275 0.704 1.00 0.00 N ATOM 0 H GLN A 47 3.156 9.191 5.303 1.00 0.00 H new ATOM 0 HA GLN A 47 3.898 8.207 2.674 1.00 0.00 H new ATOM 0 HB2 GLN A 47 4.639 10.480 4.490 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.817 9.982 3.291 1.00 0.00 H new ATOM 0 HG2 GLN A 47 3.801 10.150 1.611 1.00 0.00 H new ATOM 0 HG3 GLN A 47 3.056 11.119 2.868 1.00 0.00 H new ATOM 0 HE21 GLN A 47 4.208 11.683 0.078 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.263 13.077 0.333 1.00 0.00 H new ATOM 667 N GLN A 48 5.082 6.518 4.703 1.00 0.00 N ATOM 668 CA GLN A 48 6.090 5.568 5.159 1.00 0.00 C ATOM 669 C GLN A 48 5.480 4.187 5.370 1.00 0.00 C ATOM 670 O GLN A 48 4.262 4.016 5.305 1.00 0.00 O ATOM 671 CB GLN A 48 6.732 6.058 6.458 1.00 0.00 C ATOM 672 CG GLN A 48 7.950 6.940 6.239 1.00 0.00 C ATOM 673 CD GLN A 48 8.774 7.123 7.500 1.00 0.00 C ATOM 674 OE1 GLN A 48 9.311 6.026 8.020 1.00 0.00 O flip ATOM 675 NE2 GLN A 48 8.924 8.237 8.001 1.00 0.00 N flip ATOM 0 H GLN A 48 4.121 6.248 4.915 1.00 0.00 H new ATOM 0 HA GLN A 48 6.857 5.493 4.388 1.00 0.00 H new ATOM 0 HB2 GLN A 48 5.991 6.613 7.033 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.021 5.196 7.058 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.576 6.502 5.461 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.627 7.916 5.876 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.493 9.053 7.567 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.479 8.344 8.850 1.00 0.00 H new ATOM 684 N CYS A 49 6.335 3.201 5.622 1.00 0.00 N ATOM 685 CA CYS A 49 5.881 1.833 5.841 1.00 0.00 C ATOM 686 C CYS A 49 5.472 1.622 7.296 1.00 0.00 C ATOM 687 O CYS A 49 6.270 1.777 8.220 1.00 0.00 O ATOM 688 CB CYS A 49 6.983 0.841 5.460 1.00 0.00 C ATOM 689 SG CYS A 49 6.407 -0.879 5.284 1.00 0.00 S ATOM 0 H CYS A 49 7.346 3.324 5.680 1.00 0.00 H new ATOM 0 HA CYS A 49 5.010 1.660 5.209 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.435 1.159 4.521 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.766 0.875 6.218 1.00 0.00 H new ATOM 694 N PRO A 50 4.199 1.258 7.505 1.00 0.00 N ATOM 695 CA PRO A 50 3.654 1.016 8.845 1.00 0.00 C ATOM 696 C PRO A 50 4.222 -0.247 9.483 1.00 0.00 C ATOM 697 O PRO A 50 3.746 -0.695 10.525 1.00 0.00 O ATOM 698 CB PRO A 50 2.152 0.859 8.594 1.00 0.00 C ATOM 699 CG PRO A 50 2.049 0.402 7.180 1.00 0.00 C ATOM 700 CD PRO A 50 3.191 1.053 6.450 1.00 0.00 C ATOM 0 HA PRO A 50 3.903 1.820 9.537 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.710 0.134 9.277 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.625 1.801 8.745 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.113 -0.684 7.115 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.092 0.691 6.745 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.571 0.418 5.650 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.890 1.996 5.993 1.00 0.00 H new ATOM 708 N MET A 51 5.243 -0.815 8.849 1.00 0.00 N ATOM 709 CA MET A 51 5.877 -2.027 9.358 1.00 0.00 C ATOM 710 C MET A 51 7.343 -1.773 9.694 1.00 0.00 C ATOM 711 O MET A 51 7.757 -1.900 10.847 1.00 0.00 O ATOM 712 CB MET A 51 5.766 -3.156 8.331 1.00 0.00 C ATOM 713 CG MET A 51 4.505 -3.992 8.482 1.00 0.00 C ATOM 714 SD MET A 51 4.741 -5.704 7.967 1.00 0.00 S ATOM 715 CE MET A 51 5.456 -5.473 6.341 1.00 0.00 C ATOM 0 H MET A 51 5.648 -0.457 7.984 1.00 0.00 H new ATOM 0 HA MET A 51 5.359 -2.323 10.270 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.791 -2.728 7.329 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.636 -3.806 8.422 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.182 -3.971 9.523 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.705 -3.546 7.891 1.00 0.00 H new ATOM 0 HE1 MET A 51 5.181 -6.311 5.700 1.00 0.00 H new ATOM 0 HE2 MET A 51 5.081 -4.546 5.907 1.00 0.00 H new ATOM 0 HE3 MET A 51 6.542 -5.421 6.425 1.00 0.00 H new ATOM 725 N CYS A 52 8.124 -1.414 8.681 1.00 0.00 N ATOM 726 CA CYS A 52 9.544 -1.143 8.868 1.00 0.00 C ATOM 727 C CYS A 52 9.796 0.354 9.030 1.00 0.00 C ATOM 728 O CYS A 52 10.860 0.769 9.489 1.00 0.00 O ATOM 729 CB CYS A 52 10.348 -1.682 7.683 1.00 0.00 C ATOM 730 SG CYS A 52 9.875 -0.966 6.076 1.00 0.00 S ATOM 0 H CYS A 52 7.797 -1.304 7.721 1.00 0.00 H new ATOM 0 HA CYS A 52 9.868 -1.648 9.778 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.406 -1.488 7.858 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.225 -2.764 7.637 1.00 0.00 H new ATOM 735 N ARG A 53 8.809 1.158 8.647 1.00 0.00 N ATOM 736 CA ARG A 53 8.923 2.608 8.749 1.00 0.00 C ATOM 737 C ARG A 53 10.043 3.129 7.853 1.00 0.00 C ATOM 738 O ARG A 53 10.856 3.952 8.275 1.00 0.00 O ATOM 739 CB ARG A 53 9.182 3.021 10.199 1.00 0.00 C ATOM 740 CG ARG A 53 8.110 2.548 11.167 1.00 0.00 C ATOM 741 CD ARG A 53 6.838 3.371 11.034 1.00 0.00 C ATOM 742 NE ARG A 53 6.124 3.484 12.304 1.00 0.00 N ATOM 743 CZ ARG A 53 6.408 4.394 13.229 1.00 0.00 C ATOM 744 NH1 ARG A 53 7.385 5.267 13.026 1.00 0.00 N ATOM 745 NH2 ARG A 53 5.713 4.434 14.358 1.00 0.00 N ATOM 0 H ARG A 53 7.922 0.830 8.264 1.00 0.00 H new ATOM 0 HA ARG A 53 7.981 3.045 8.417 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.146 2.623 10.515 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.253 4.107 10.251 1.00 0.00 H new ATOM 0 HG2 ARG A 53 7.887 1.498 10.980 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.484 2.617 12.188 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.087 4.367 10.668 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.186 2.913 10.291 1.00 0.00 H new ATOM 0 HE ARG A 53 5.366 2.828 12.490 1.00 0.00 H new ATOM 0 HH11 ARG A 53 7.920 5.241 12.158 1.00 0.00 H new ATOM 0 HH12 ARG A 53 7.601 5.965 13.738 1.00 0.00 H new ATOM 0 HH21 ARG A 53 4.959 3.765 14.517 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.932 5.133 15.067 1.00 0.00 H new ATOM 759 N GLN A 54 10.080 2.644 6.617 1.00 0.00 N ATOM 760 CA GLN A 54 11.101 3.060 5.662 1.00 0.00 C ATOM 761 C GLN A 54 10.543 4.084 4.681 1.00 0.00 C ATOM 762 O GLN A 54 9.494 3.870 4.073 1.00 0.00 O ATOM 763 CB GLN A 54 11.642 1.847 4.901 1.00 0.00 C ATOM 764 CG GLN A 54 12.941 2.124 4.162 1.00 0.00 C ATOM 765 CD GLN A 54 13.631 0.856 3.702 1.00 0.00 C ATOM 766 OE1 GLN A 54 12.997 -0.045 3.150 1.00 0.00 O ATOM 767 NE2 GLN A 54 14.938 0.777 3.925 1.00 0.00 N ATOM 0 H GLN A 54 9.415 1.962 6.253 1.00 0.00 H new ATOM 0 HA GLN A 54 11.916 3.524 6.218 1.00 0.00 H new ATOM 0 HB2 GLN A 54 11.800 1.029 5.603 1.00 0.00 H new ATOM 0 HB3 GLN A 54 10.891 1.512 4.186 1.00 0.00 H new ATOM 0 HG2 GLN A 54 12.736 2.756 3.298 1.00 0.00 H new ATOM 0 HG3 GLN A 54 13.613 2.683 4.813 1.00 0.00 H new ATOM 0 HE21 GLN A 54 15.424 1.546 4.385 1.00 0.00 H new ATOM 0 HE22 GLN A 54 15.455 -0.053 3.636 1.00 0.00 H new ATOM 776 N PHE A 55 11.252 5.198 4.530 1.00 0.00 N ATOM 777 CA PHE A 55 10.827 6.258 3.622 1.00 0.00 C ATOM 778 C PHE A 55 10.423 5.684 2.267 1.00 0.00 C ATOM 779 O PHE A 55 11.250 5.121 1.548 1.00 0.00 O ATOM 780 CB PHE A 55 11.947 7.284 3.441 1.00 0.00 C ATOM 781 CG PHE A 55 11.808 8.109 2.195 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.958 9.203 2.163 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.530 7.793 1.054 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.828 9.963 1.016 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.404 8.551 -0.094 1.00 0.00 C ATOM 786 CZ PHE A 55 11.553 9.638 -0.113 1.00 0.00 C ATOM 0 H PHE A 55 12.123 5.390 5.024 1.00 0.00 H new ATOM 0 HA PHE A 55 9.960 6.752 4.061 1.00 0.00 H new ATOM 0 HB2 PHE A 55 11.965 7.947 4.306 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.905 6.764 3.418 1.00 0.00 H new ATOM 0 HD1 PHE A 55 10.391 9.465 3.044 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.198 6.945 1.063 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.159 10.811 1.003 1.00 0.00 H new ATOM 0 HE2 PHE A 55 12.971 8.293 -0.976 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.455 10.233 -1.009 1.00 0.00 H new ATOM 796 N VAL A 56 9.147 5.830 1.924 1.00 0.00 N ATOM 797 CA VAL A 56 8.634 5.328 0.656 1.00 0.00 C ATOM 798 C VAL A 56 9.102 6.193 -0.508 1.00 0.00 C ATOM 799 O VAL A 56 8.628 7.315 -0.689 1.00 0.00 O ATOM 800 CB VAL A 56 7.094 5.274 0.656 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.577 4.792 -0.691 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.592 4.381 1.780 1.00 0.00 C ATOM 0 H VAL A 56 8.450 6.292 2.507 1.00 0.00 H new ATOM 0 HA VAL A 56 9.026 4.318 0.534 1.00 0.00 H new ATOM 0 HB VAL A 56 6.712 6.281 0.826 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.488 4.760 -0.672 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.907 5.476 -1.473 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.966 3.794 -0.894 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.502 4.355 1.765 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.981 3.372 1.644 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.932 4.775 2.738 1.00 0.00 H new ATOM 812 N GLN A 57 10.034 5.665 -1.294 1.00 0.00 N ATOM 813 CA GLN A 57 10.566 6.389 -2.442 1.00 0.00 C ATOM 814 C GLN A 57 9.738 6.113 -3.692 1.00 0.00 C ATOM 815 O GLN A 57 9.529 7.001 -4.518 1.00 0.00 O ATOM 816 CB GLN A 57 12.026 6.000 -2.685 1.00 0.00 C ATOM 817 CG GLN A 57 12.194 4.615 -3.286 1.00 0.00 C ATOM 818 CD GLN A 57 13.627 4.123 -3.229 1.00 0.00 C ATOM 819 OE1 GLN A 57 14.556 4.905 -3.032 1.00 0.00 O ATOM 820 NE2 GLN A 57 13.813 2.819 -3.400 1.00 0.00 N ATOM 0 H GLN A 57 10.437 4.738 -1.157 1.00 0.00 H new ATOM 0 HA GLN A 57 10.513 7.456 -2.223 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.483 6.733 -3.350 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.567 6.045 -1.740 1.00 0.00 H new ATOM 0 HG2 GLN A 57 11.551 3.913 -2.755 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.860 4.631 -4.324 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.013 2.207 -3.561 1.00 0.00 H new ATOM 0 HE22 GLN A 57 14.755 2.430 -3.370 1.00 0.00 H new ATOM 829 N GLU A 58 9.271 4.875 -3.825 1.00 0.00 N ATOM 830 CA GLU A 58 8.466 4.483 -4.976 1.00 0.00 C ATOM 831 C GLU A 58 7.389 3.482 -4.571 1.00 0.00 C ATOM 832 O GLU A 58 7.579 2.686 -3.651 1.00 0.00 O ATOM 833 CB GLU A 58 9.356 3.878 -6.064 1.00 0.00 C ATOM 834 CG GLU A 58 10.362 2.869 -5.538 1.00 0.00 C ATOM 835 CD GLU A 58 11.643 2.846 -6.347 1.00 0.00 C ATOM 836 OE1 GLU A 58 11.604 3.237 -7.533 1.00 0.00 O ATOM 837 OE2 GLU A 58 12.686 2.436 -5.796 1.00 0.00 O ATOM 0 H GLU A 58 9.436 4.128 -3.151 1.00 0.00 H new ATOM 0 HA GLU A 58 7.979 5.376 -5.368 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.725 3.394 -6.810 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.891 4.681 -6.571 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.597 3.103 -4.500 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.913 1.876 -5.547 1.00 0.00 H new ATOM 844 N SER A 59 6.254 3.530 -5.264 1.00 0.00 N ATOM 845 CA SER A 59 5.144 2.631 -4.973 1.00 0.00 C ATOM 846 C SER A 59 4.377 2.287 -6.247 1.00 0.00 C ATOM 847 O SER A 59 4.095 3.157 -7.070 1.00 0.00 O ATOM 848 CB SER A 59 4.199 3.268 -3.951 1.00 0.00 C ATOM 849 OG SER A 59 3.308 2.305 -3.414 1.00 0.00 O ATOM 0 H SER A 59 6.080 4.181 -6.030 1.00 0.00 H new ATOM 0 HA SER A 59 5.552 1.711 -4.555 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.779 3.720 -3.147 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.632 4.069 -4.425 1.00 0.00 H new ATOM 0 HG SER A 59 3.763 1.439 -3.348 1.00 0.00 H new ATOM 855 N PHE A 60 4.043 1.010 -6.401 1.00 0.00 N ATOM 856 CA PHE A 60 3.309 0.548 -7.575 1.00 0.00 C ATOM 857 C PHE A 60 2.283 -0.514 -7.191 1.00 0.00 C ATOM 858 O PHE A 60 2.429 -1.196 -6.177 1.00 0.00 O ATOM 859 CB PHE A 60 4.277 -0.014 -8.618 1.00 0.00 C ATOM 860 CG PHE A 60 4.844 -1.355 -8.249 1.00 0.00 C ATOM 861 CD1 PHE A 60 4.033 -2.478 -8.213 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.187 -1.493 -7.938 1.00 0.00 C ATOM 863 CE1 PHE A 60 4.552 -3.714 -7.873 1.00 0.00 C ATOM 864 CE2 PHE A 60 6.711 -2.725 -7.598 1.00 0.00 C ATOM 865 CZ PHE A 60 5.893 -3.837 -7.567 1.00 0.00 C ATOM 0 H PHE A 60 4.268 0.277 -5.729 1.00 0.00 H new ATOM 0 HA PHE A 60 2.780 1.400 -8.002 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.760 -0.098 -9.574 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.096 0.691 -8.759 1.00 0.00 H new ATOM 0 HD1 PHE A 60 2.984 -2.387 -8.453 1.00 0.00 H new ATOM 0 HD2 PHE A 60 6.832 -0.627 -7.962 1.00 0.00 H new ATOM 0 HE1 PHE A 60 3.910 -4.582 -7.847 1.00 0.00 H new ATOM 0 HE2 PHE A 60 7.760 -2.818 -7.357 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.301 -4.802 -7.304 1.00 0.00 H new ATOM 875 N ALA A 61 1.244 -0.647 -8.009 1.00 0.00 N ATOM 876 CA ALA A 61 0.194 -1.627 -7.757 1.00 0.00 C ATOM 877 C ALA A 61 0.628 -3.021 -8.196 1.00 0.00 C ATOM 878 O ALA A 61 1.113 -3.209 -9.313 1.00 0.00 O ATOM 879 CB ALA A 61 -1.087 -1.222 -8.471 1.00 0.00 C ATOM 0 H ALA A 61 1.107 -0.089 -8.852 1.00 0.00 H new ATOM 0 HA ALA A 61 0.006 -1.655 -6.684 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.863 -1.962 -8.275 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.414 -0.248 -8.107 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.903 -1.165 -9.544 1.00 0.00 H new ATOM 885 N LEU A 62 0.452 -3.996 -7.310 1.00 0.00 N ATOM 886 CA LEU A 62 0.826 -5.374 -7.606 1.00 0.00 C ATOM 887 C LEU A 62 0.195 -5.842 -8.913 1.00 0.00 C ATOM 888 O LEU A 62 0.887 -6.317 -9.813 1.00 0.00 O ATOM 889 CB LEU A 62 0.398 -6.296 -6.462 1.00 0.00 C ATOM 890 CG LEU A 62 1.074 -6.048 -5.113 1.00 0.00 C ATOM 891 CD1 LEU A 62 0.185 -6.525 -3.975 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.429 -6.741 -5.060 1.00 0.00 C ATOM 0 H LEU A 62 0.053 -3.857 -6.382 1.00 0.00 H new ATOM 0 HA LEU A 62 1.910 -5.415 -7.713 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.680 -6.201 -6.329 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.593 -7.326 -6.760 1.00 0.00 H new ATOM 0 HG LEU A 62 1.232 -4.976 -4.999 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.682 -6.340 -3.023 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.761 -5.984 -4.001 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.004 -7.593 -4.084 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.896 -6.554 -4.093 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.294 -7.814 -5.196 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.068 -6.352 -5.853 1.00 0.00 H new ATOM 904 N SER A 63 -1.124 -5.701 -9.011 1.00 0.00 N ATOM 905 CA SER A 63 -1.849 -6.111 -10.208 1.00 0.00 C ATOM 906 C SER A 63 -1.578 -5.150 -11.362 1.00 0.00 C ATOM 907 O SER A 63 -1.319 -5.572 -12.488 1.00 0.00 O ATOM 908 CB SER A 63 -3.351 -6.174 -9.923 1.00 0.00 C ATOM 909 OG SER A 63 -4.008 -7.031 -10.840 1.00 0.00 O ATOM 0 H SER A 63 -1.711 -5.306 -8.276 1.00 0.00 H new ATOM 0 HA SER A 63 -1.499 -7.103 -10.494 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.517 -6.529 -8.906 1.00 0.00 H new ATOM 0 HB3 SER A 63 -3.779 -5.173 -9.985 1.00 0.00 H new ATOM 0 HG SER A 63 -4.966 -7.056 -10.636 1.00 0.00 H new ATOM 915 N GLY A 64 -1.644 -3.853 -11.073 1.00 0.00 N ATOM 916 CA GLY A 64 -1.404 -2.853 -12.095 1.00 0.00 C ATOM 917 C GLY A 64 -2.662 -2.097 -12.473 1.00 0.00 C ATOM 918 O GLY A 64 -3.718 -2.264 -11.863 1.00 0.00 O ATOM 0 H GLY A 64 -1.859 -3.478 -10.149 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -0.653 -2.148 -11.739 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -0.993 -3.336 -12.982 1.00 0.00 H new ATOM 922 N PRO A 65 -2.557 -1.243 -13.502 1.00 0.00 N ATOM 923 CA PRO A 65 -3.687 -0.441 -13.983 1.00 0.00 C ATOM 924 C PRO A 65 -4.750 -1.291 -14.670 1.00 0.00 C ATOM 925 O PRO A 65 -4.630 -1.618 -15.851 1.00 0.00 O ATOM 926 CB PRO A 65 -3.039 0.518 -14.986 1.00 0.00 C ATOM 927 CG PRO A 65 -1.815 -0.190 -15.450 1.00 0.00 C ATOM 928 CD PRO A 65 -1.330 -0.994 -14.276 1.00 0.00 C ATOM 0 HA PRO A 65 -4.208 0.061 -13.167 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -3.710 0.734 -15.817 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -2.792 1.471 -14.519 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -2.036 -0.835 -16.300 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -1.055 0.519 -15.778 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.859 -1.925 -14.593 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.591 -0.446 -13.692 1.00 0.00 H new ATOM 936 N SER A 66 -5.791 -1.647 -13.923 1.00 0.00 N ATOM 937 CA SER A 66 -6.874 -2.462 -14.460 1.00 0.00 C ATOM 938 C SER A 66 -7.914 -1.593 -15.159 1.00 0.00 C ATOM 939 O SER A 66 -8.387 -1.924 -16.246 1.00 0.00 O ATOM 940 CB SER A 66 -7.537 -3.268 -13.341 1.00 0.00 C ATOM 941 OG SER A 66 -6.788 -4.433 -13.040 1.00 0.00 O ATOM 0 H SER A 66 -5.907 -1.384 -12.944 1.00 0.00 H new ATOM 0 HA SER A 66 -6.449 -3.149 -15.192 1.00 0.00 H new ATOM 0 HB2 SER A 66 -7.628 -2.650 -12.448 1.00 0.00 H new ATOM 0 HB3 SER A 66 -8.547 -3.548 -13.640 1.00 0.00 H new ATOM 0 HG SER A 66 -7.231 -4.930 -12.321 1.00 0.00 H new ATOM 947 N SER A 67 -8.265 -0.477 -14.528 1.00 0.00 N ATOM 948 CA SER A 67 -9.252 0.440 -15.086 1.00 0.00 C ATOM 949 C SER A 67 -8.661 1.229 -16.251 1.00 0.00 C ATOM 950 O SER A 67 -7.683 1.956 -16.091 1.00 0.00 O ATOM 951 CB SER A 67 -9.753 1.402 -14.007 1.00 0.00 C ATOM 952 OG SER A 67 -8.739 2.316 -13.627 1.00 0.00 O ATOM 0 H SER A 67 -7.880 -0.186 -13.629 1.00 0.00 H new ATOM 0 HA SER A 67 -10.091 -0.149 -15.456 1.00 0.00 H new ATOM 0 HB2 SER A 67 -10.620 1.949 -14.378 1.00 0.00 H new ATOM 0 HB3 SER A 67 -10.082 0.836 -13.135 1.00 0.00 H new ATOM 0 HG SER A 67 -8.165 2.507 -14.398 1.00 0.00 H new ATOM 958 N GLY A 68 -9.265 1.077 -17.427 1.00 0.00 N ATOM 959 CA GLY A 68 -8.787 1.781 -18.602 1.00 0.00 C ATOM 960 C GLY A 68 -9.450 3.132 -18.779 1.00 0.00 C ATOM 961 O GLY A 68 -8.746 4.129 -18.931 1.00 0.00 O ATOM 0 H GLY A 68 -10.076 0.479 -17.586 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -7.708 1.917 -18.526 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -8.971 1.171 -19.487 1.00 0.00 H new TER 965 GLY A 68 HETATM 966 ZN ZN A 201 -6.220 -0.426 4.759 1.00 0.00 ZN HETATM 967 ZN ZN A 401 8.395 -2.002 4.794 1.00 0.00 ZN