USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 429 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 51 HIS HD1 : A 51 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 55 HIS HD1 : A 55 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 27 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 39 GLN : amide:sc= -0.398 K(o=-0.4,f=-1.3) 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 10 HIS : no HD1:sc= -0.958 K(o=-0.96,f=-0.24) USER MOD Single : A 15 SER OG : rot -170:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HE2:sc= -1.31! C(o=-1.3!,f=-4.7!) USER MOD Single : A 19 SER OG : rot -93:sc= 0.323 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 158:sc= 0 (180deg=-0.00146) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -1.83! C(o=-1.8!,f=-1.8!) USER MOD Single : A 31 GLN : amide:sc= -1.09 K(o=-1.1,f=-0.57) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.898 K(o=-0.9,f=-6.6!) USER MOD Single : A 35 TYR OH : rot 30:sc= -0.186 USER MOD Single : A 36 GLN : amide:sc= -2.77 K(o=-2.8,f=-13!) USER MOD Single : A 46 HIS : no HD1:sc= -2.47 K(o=-2.5,f=-0.55) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -0.0614 K(o=-0.061,f=-3.4!) USER MOD Single : A 54 GLN : amide:sc= -0.0585 X(o=-0.059,f=0) USER MOD Single : A 56 GLN : amide:sc= -0.0869 X(o=-0.087,f=0) USER MOD Single : A 57 MET CE :methyl -163:sc= -2 (180deg=-2.46) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -25.217 7.969 7.000 1.00 0.00 N ATOM 2 CA GLY A 1 -25.222 8.400 5.614 1.00 0.00 C ATOM 3 C GLY A 1 -23.827 8.477 5.026 1.00 0.00 C ATOM 4 O GLY A 1 -22.969 9.196 5.539 1.00 0.00 O ATOM 0 H1 GLY A 1 -26.194 7.932 7.356 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.788 7.024 7.068 1.00 0.00 H new ATOM 0 H3 GLY A 1 -24.666 8.641 7.571 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -25.824 7.709 5.024 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -25.698 9.378 5.543 1.00 0.00 H new ATOM 8 N SER A 2 -23.599 7.735 3.948 1.00 0.00 N ATOM 9 CA SER A 2 -22.296 7.718 3.292 1.00 0.00 C ATOM 10 C SER A 2 -22.447 7.865 1.781 1.00 0.00 C ATOM 11 O SER A 2 -21.932 8.810 1.183 1.00 0.00 O ATOM 12 CB SER A 2 -21.554 6.421 3.619 1.00 0.00 C ATOM 13 OG SER A 2 -20.984 6.473 4.915 1.00 0.00 O ATOM 0 H SER A 2 -24.299 7.137 3.510 1.00 0.00 H new ATOM 0 HA SER A 2 -21.717 8.563 3.665 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.242 5.578 3.555 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.771 6.250 2.880 1.00 0.00 H new ATOM 0 HG SER A 2 -20.517 5.632 5.101 1.00 0.00 H new ATOM 19 N SER A 3 -23.156 6.922 1.169 1.00 0.00 N ATOM 20 CA SER A 3 -23.372 6.942 -0.273 1.00 0.00 C ATOM 21 C SER A 3 -23.751 8.342 -0.746 1.00 0.00 C ATOM 22 O SER A 3 -24.285 9.145 0.019 1.00 0.00 O ATOM 23 CB SER A 3 -24.468 5.947 -0.660 1.00 0.00 C ATOM 24 OG SER A 3 -24.276 5.464 -1.978 1.00 0.00 O ATOM 0 H SER A 3 -23.591 6.134 1.649 1.00 0.00 H new ATOM 0 HA SER A 3 -22.440 6.653 -0.759 1.00 0.00 H new ATOM 0 HB2 SER A 3 -24.469 5.112 0.040 1.00 0.00 H new ATOM 0 HB3 SER A 3 -25.443 6.428 -0.584 1.00 0.00 H new ATOM 0 HG SER A 3 -24.988 4.829 -2.201 1.00 0.00 H new ATOM 30 N GLY A 4 -23.471 8.629 -2.013 1.00 0.00 N ATOM 31 CA GLY A 4 -23.788 9.932 -2.568 1.00 0.00 C ATOM 32 C GLY A 4 -23.815 9.926 -4.083 1.00 0.00 C ATOM 33 O GLY A 4 -24.304 8.979 -4.699 1.00 0.00 O ATOM 0 H GLY A 4 -23.030 7.982 -2.666 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -24.758 10.257 -2.192 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -23.052 10.659 -2.224 1.00 0.00 H new ATOM 37 N SER A 5 -23.289 10.987 -4.687 1.00 0.00 N ATOM 38 CA SER A 5 -23.259 11.104 -6.140 1.00 0.00 C ATOM 39 C SER A 5 -22.161 10.227 -6.733 1.00 0.00 C ATOM 40 O SER A 5 -22.431 9.326 -7.527 1.00 0.00 O ATOM 41 CB SER A 5 -23.041 12.561 -6.551 1.00 0.00 C ATOM 42 OG SER A 5 -23.658 12.837 -7.797 1.00 0.00 O ATOM 0 H SER A 5 -22.878 11.778 -4.192 1.00 0.00 H new ATOM 0 HA SER A 5 -24.220 10.765 -6.527 1.00 0.00 H new ATOM 0 HB2 SER A 5 -23.447 13.223 -5.786 1.00 0.00 H new ATOM 0 HB3 SER A 5 -21.973 12.768 -6.617 1.00 0.00 H new ATOM 0 HG SER A 5 -23.506 13.775 -8.037 1.00 0.00 H new ATOM 48 N SER A 6 -20.920 10.497 -6.341 1.00 0.00 N ATOM 49 CA SER A 6 -19.778 9.736 -6.836 1.00 0.00 C ATOM 50 C SER A 6 -19.058 9.031 -5.691 1.00 0.00 C ATOM 51 O SER A 6 -18.896 9.590 -4.607 1.00 0.00 O ATOM 52 CB SER A 6 -18.806 10.657 -7.576 1.00 0.00 C ATOM 53 OG SER A 6 -17.690 9.934 -8.063 1.00 0.00 O ATOM 0 H SER A 6 -20.679 11.237 -5.682 1.00 0.00 H new ATOM 0 HA SER A 6 -20.149 8.980 -7.529 1.00 0.00 H new ATOM 0 HB2 SER A 6 -19.320 11.142 -8.406 1.00 0.00 H new ATOM 0 HB3 SER A 6 -18.467 11.447 -6.906 1.00 0.00 H new ATOM 0 HG SER A 6 -17.085 10.544 -8.533 1.00 0.00 H new ATOM 59 N GLY A 7 -18.627 7.799 -5.941 1.00 0.00 N ATOM 60 CA GLY A 7 -17.928 7.036 -4.922 1.00 0.00 C ATOM 61 C GLY A 7 -16.422 7.154 -5.041 1.00 0.00 C ATOM 62 O GLY A 7 -15.720 6.149 -5.148 1.00 0.00 O ATOM 0 H GLY A 7 -18.749 7.315 -6.831 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -18.240 7.381 -3.936 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.214 5.987 -4.998 1.00 0.00 H new ATOM 66 N VAL A 8 -15.923 8.386 -5.023 1.00 0.00 N ATOM 67 CA VAL A 8 -14.490 8.632 -5.130 1.00 0.00 C ATOM 68 C VAL A 8 -13.829 8.637 -3.756 1.00 0.00 C ATOM 69 O VAL A 8 -14.258 9.353 -2.851 1.00 0.00 O ATOM 70 CB VAL A 8 -14.202 9.973 -5.830 1.00 0.00 C ATOM 71 CG1 VAL A 8 -14.798 11.128 -5.040 1.00 0.00 C ATOM 72 CG2 VAL A 8 -12.704 10.164 -6.020 1.00 0.00 C ATOM 0 H VAL A 8 -16.490 9.229 -4.935 1.00 0.00 H new ATOM 0 HA VAL A 8 -14.073 7.821 -5.728 1.00 0.00 H new ATOM 0 HB VAL A 8 -14.671 9.957 -6.814 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -14.584 12.067 -5.551 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -15.877 10.996 -4.961 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -14.361 11.150 -4.042 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -12.519 11.117 -6.516 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -12.210 10.159 -5.048 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -12.309 9.353 -6.632 1.00 0.00 H new ATOM 82 N PHE A 9 -12.782 7.832 -3.607 1.00 0.00 N ATOM 83 CA PHE A 9 -12.061 7.743 -2.343 1.00 0.00 C ATOM 84 C PHE A 9 -10.557 7.640 -2.580 1.00 0.00 C ATOM 85 O PHE A 9 -10.112 7.311 -3.680 1.00 0.00 O ATOM 86 CB PHE A 9 -12.545 6.534 -1.540 1.00 0.00 C ATOM 87 CG PHE A 9 -14.034 6.502 -1.343 1.00 0.00 C ATOM 88 CD1 PHE A 9 -14.869 6.041 -2.347 1.00 0.00 C ATOM 89 CD2 PHE A 9 -14.598 6.935 -0.153 1.00 0.00 C ATOM 90 CE1 PHE A 9 -16.240 6.011 -2.169 1.00 0.00 C ATOM 91 CE2 PHE A 9 -15.967 6.906 0.031 1.00 0.00 C ATOM 92 CZ PHE A 9 -16.789 6.445 -0.979 1.00 0.00 C ATOM 0 H PHE A 9 -12.414 7.232 -4.346 1.00 0.00 H new ATOM 0 HA PHE A 9 -12.260 8.652 -1.775 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -12.234 5.622 -2.049 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -12.058 6.537 -0.565 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -14.444 5.701 -3.280 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -13.960 7.299 0.639 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -16.880 5.649 -2.960 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -16.394 7.243 0.964 1.00 0.00 H new ATOM 0 HZ PHE A 9 -17.860 6.424 -0.838 1.00 0.00 H new ATOM 102 N HIS A 10 -9.779 7.924 -1.541 1.00 0.00 N ATOM 103 CA HIS A 10 -8.325 7.865 -1.635 1.00 0.00 C ATOM 104 C HIS A 10 -7.879 6.600 -2.363 1.00 0.00 C ATOM 105 O HIS A 10 -8.543 5.564 -2.320 1.00 0.00 O ATOM 106 CB HIS A 10 -7.699 7.912 -0.241 1.00 0.00 C ATOM 107 CG HIS A 10 -8.281 8.973 0.641 1.00 0.00 C ATOM 108 ND1 HIS A 10 -7.808 10.268 0.673 1.00 0.00 N ATOM 109 CD2 HIS A 10 -9.305 8.927 1.525 1.00 0.00 C ATOM 110 CE1 HIS A 10 -8.515 10.971 1.540 1.00 0.00 C ATOM 111 NE2 HIS A 10 -9.430 10.181 2.071 1.00 0.00 N ATOM 0 H HIS A 10 -10.131 8.197 -0.624 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.988 8.730 -2.205 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.827 6.942 0.239 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.627 8.080 -0.339 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -9.911 8.064 1.758 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -8.369 12.015 1.775 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -10.117 10.457 2.772 1.00 0.00 H new ATOM 119 N PRO A 11 -6.729 6.684 -3.048 1.00 0.00 N ATOM 120 CA PRO A 11 -6.169 5.556 -3.798 1.00 0.00 C ATOM 121 C PRO A 11 -5.657 4.448 -2.883 1.00 0.00 C ATOM 122 O PRO A 11 -5.052 3.480 -3.342 1.00 0.00 O ATOM 123 CB PRO A 11 -5.011 6.186 -4.575 1.00 0.00 C ATOM 124 CG PRO A 11 -4.619 7.377 -3.770 1.00 0.00 C ATOM 125 CD PRO A 11 -5.886 7.888 -3.142 1.00 0.00 C ATOM 0 HA PRO A 11 -6.915 5.078 -4.432 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.180 5.489 -4.681 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.318 6.472 -5.581 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.886 7.109 -3.009 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.160 8.140 -4.399 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.700 8.326 -2.161 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.354 8.660 -3.753 1.00 0.00 H new ATOM 133 N VAL A 12 -5.905 4.597 -1.585 1.00 0.00 N ATOM 134 CA VAL A 12 -5.470 3.609 -0.606 1.00 0.00 C ATOM 135 C VAL A 12 -6.641 3.119 0.238 1.00 0.00 C ATOM 136 O VAL A 12 -7.041 3.772 1.201 1.00 0.00 O ATOM 137 CB VAL A 12 -4.385 4.181 0.326 1.00 0.00 C ATOM 138 CG1 VAL A 12 -3.933 3.130 1.328 1.00 0.00 C ATOM 139 CG2 VAL A 12 -3.206 4.699 -0.485 1.00 0.00 C ATOM 0 H VAL A 12 -6.405 5.393 -1.188 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.053 2.772 -1.166 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.811 5.017 0.881 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.166 3.553 1.978 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.784 2.812 1.930 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.524 2.271 0.795 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.449 5.100 0.189 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.778 3.883 -1.067 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.545 5.486 -1.158 1.00 0.00 H new ATOM 149 N GLU A 13 -7.187 1.964 -0.131 1.00 0.00 N ATOM 150 CA GLU A 13 -8.313 1.386 0.592 1.00 0.00 C ATOM 151 C GLU A 13 -8.068 -0.090 0.892 1.00 0.00 C ATOM 152 O GLU A 13 -7.131 -0.694 0.370 1.00 0.00 O ATOM 153 CB GLU A 13 -9.603 1.546 -0.216 1.00 0.00 C ATOM 154 CG GLU A 13 -10.231 2.924 -0.092 1.00 0.00 C ATOM 155 CD GLU A 13 -11.247 3.202 -1.183 1.00 0.00 C ATOM 156 OE1 GLU A 13 -10.856 3.209 -2.369 1.00 0.00 O ATOM 157 OE2 GLU A 13 -12.432 3.412 -0.851 1.00 0.00 O ATOM 0 H GLU A 13 -6.867 1.411 -0.926 1.00 0.00 H new ATOM 0 HA GLU A 13 -8.416 1.919 1.537 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -9.391 1.345 -1.266 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -10.323 0.797 0.113 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -10.715 3.013 0.881 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -9.448 3.681 -0.129 1.00 0.00 H new ATOM 164 N CYS A 14 -8.917 -0.665 1.737 1.00 0.00 N ATOM 165 CA CYS A 14 -8.794 -2.069 2.109 1.00 0.00 C ATOM 166 C CYS A 14 -10.002 -2.867 1.627 1.00 0.00 C ATOM 167 O CYS A 14 -10.955 -2.305 1.088 1.00 0.00 O ATOM 168 CB CYS A 14 -8.651 -2.206 3.626 1.00 0.00 C ATOM 169 SG CYS A 14 -7.679 -3.653 4.154 1.00 0.00 S ATOM 0 H CYS A 14 -9.698 -0.179 2.177 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.901 -2.469 1.629 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.182 -1.304 4.019 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.645 -2.268 4.070 1.00 0.00 H new ATOM 174 N SER A 15 -9.954 -4.180 1.826 1.00 0.00 N ATOM 175 CA SER A 15 -11.042 -5.057 1.409 1.00 0.00 C ATOM 176 C SER A 15 -12.038 -5.266 2.546 1.00 0.00 C ATOM 177 O SER A 15 -13.216 -4.930 2.424 1.00 0.00 O ATOM 178 CB SER A 15 -10.490 -6.406 0.946 1.00 0.00 C ATOM 179 OG SER A 15 -9.573 -6.242 -0.123 1.00 0.00 O ATOM 0 H SER A 15 -9.173 -4.660 2.273 1.00 0.00 H new ATOM 0 HA SER A 15 -11.561 -4.580 0.577 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.996 -6.906 1.779 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.311 -7.049 0.630 1.00 0.00 H new ATOM 0 HG SER A 15 -9.355 -7.118 -0.505 1.00 0.00 H new ATOM 185 N TYR A 16 -11.556 -5.822 3.651 1.00 0.00 N ATOM 186 CA TYR A 16 -12.402 -6.079 4.810 1.00 0.00 C ATOM 187 C TYR A 16 -12.728 -4.782 5.544 1.00 0.00 C ATOM 188 O TYR A 16 -13.871 -4.323 5.542 1.00 0.00 O ATOM 189 CB TYR A 16 -11.716 -7.059 5.763 1.00 0.00 C ATOM 190 CG TYR A 16 -12.559 -7.428 6.962 1.00 0.00 C ATOM 191 CD1 TYR A 16 -12.767 -6.523 7.995 1.00 0.00 C ATOM 192 CD2 TYR A 16 -13.148 -8.683 7.063 1.00 0.00 C ATOM 193 CE1 TYR A 16 -13.536 -6.856 9.094 1.00 0.00 C ATOM 194 CE2 TYR A 16 -13.919 -9.024 8.156 1.00 0.00 C ATOM 195 CZ TYR A 16 -14.110 -8.108 9.170 1.00 0.00 C ATOM 196 OH TYR A 16 -14.877 -8.443 10.261 1.00 0.00 O ATOM 0 H TYR A 16 -10.583 -6.104 3.769 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.334 -6.520 4.457 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.461 -7.966 5.216 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.780 -6.621 6.109 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.320 -5.542 7.938 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.000 -9.404 6.273 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.687 -6.140 9.889 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -14.371 -10.003 8.217 1.00 0.00 H new ATOM 0 HH TYR A 16 -15.208 -9.360 10.159 1.00 0.00 H new ATOM 206 N CYS A 17 -11.715 -4.195 6.172 1.00 0.00 N ATOM 207 CA CYS A 17 -11.891 -2.951 6.911 1.00 0.00 C ATOM 208 C CYS A 17 -12.183 -1.791 5.963 1.00 0.00 C ATOM 209 O CYS A 17 -12.697 -0.751 6.377 1.00 0.00 O ATOM 210 CB CYS A 17 -10.641 -2.644 7.739 1.00 0.00 C ATOM 211 SG CYS A 17 -9.329 -1.783 6.814 1.00 0.00 S ATOM 0 H CYS A 17 -10.763 -4.561 6.184 1.00 0.00 H new ATOM 0 HA CYS A 17 -12.742 -3.073 7.581 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -10.927 -2.034 8.596 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.240 -3.578 8.132 1.00 0.00 H new ATOM 216 N HIS A 18 -11.853 -1.978 4.689 1.00 0.00 N ATOM 217 CA HIS A 18 -12.080 -0.949 3.682 1.00 0.00 C ATOM 218 C HIS A 18 -11.905 0.445 4.279 1.00 0.00 C ATOM 219 O HIS A 18 -12.729 1.333 4.059 1.00 0.00 O ATOM 220 CB HIS A 18 -13.482 -1.089 3.087 1.00 0.00 C ATOM 221 CG HIS A 18 -14.579 -0.894 4.088 1.00 0.00 C ATOM 222 ND1 HIS A 18 -14.992 0.348 4.520 1.00 0.00 N ATOM 223 CD2 HIS A 18 -15.352 -1.794 4.740 1.00 0.00 C ATOM 224 CE1 HIS A 18 -15.970 0.204 5.397 1.00 0.00 C ATOM 225 NE2 HIS A 18 -16.208 -1.086 5.547 1.00 0.00 N ATOM 0 H HIS A 18 -11.428 -2.833 4.330 1.00 0.00 H new ATOM 0 HA HIS A 18 -11.342 -1.081 2.891 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -13.601 -0.362 2.283 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -13.581 -2.078 2.640 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -14.603 1.239 4.211 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -15.304 -2.869 4.643 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -16.487 1.005 5.905 1.00 0.00 H new ATOM 233 N SER A 19 -10.828 0.628 5.035 1.00 0.00 N ATOM 234 CA SER A 19 -10.547 1.911 5.668 1.00 0.00 C ATOM 235 C SER A 19 -10.039 2.922 4.644 1.00 0.00 C ATOM 236 O SER A 19 -9.992 2.638 3.448 1.00 0.00 O ATOM 237 CB SER A 19 -9.517 1.738 6.786 1.00 0.00 C ATOM 238 OG SER A 19 -8.256 1.357 6.263 1.00 0.00 O ATOM 0 H SER A 19 -10.135 -0.096 5.224 1.00 0.00 H new ATOM 0 HA SER A 19 -11.476 2.288 6.096 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.417 2.671 7.341 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.865 0.983 7.492 1.00 0.00 H new ATOM 0 HG SER A 19 -8.183 0.380 6.264 1.00 0.00 H new ATOM 244 N GLU A 20 -9.659 4.102 5.125 1.00 0.00 N ATOM 245 CA GLU A 20 -9.155 5.155 4.252 1.00 0.00 C ATOM 246 C GLU A 20 -7.837 5.715 4.780 1.00 0.00 C ATOM 247 O GLU A 20 -6.922 6.008 4.011 1.00 0.00 O ATOM 248 CB GLU A 20 -10.185 6.279 4.124 1.00 0.00 C ATOM 249 CG GLU A 20 -10.583 6.894 5.455 1.00 0.00 C ATOM 250 CD GLU A 20 -11.528 6.011 6.246 1.00 0.00 C ATOM 251 OE1 GLU A 20 -12.734 5.992 5.923 1.00 0.00 O ATOM 252 OE2 GLU A 20 -11.061 5.338 7.189 1.00 0.00 O ATOM 0 H GLU A 20 -9.691 4.352 6.113 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.977 4.722 3.268 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.781 7.059 3.479 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.076 5.889 3.632 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -9.687 7.082 6.046 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.057 7.860 5.278 1.00 0.00 H new ATOM 259 N SER A 21 -7.750 5.862 6.099 1.00 0.00 N ATOM 260 CA SER A 21 -6.547 6.391 6.731 1.00 0.00 C ATOM 261 C SER A 21 -5.309 5.632 6.263 1.00 0.00 C ATOM 262 O SER A 21 -5.267 4.403 6.309 1.00 0.00 O ATOM 263 CB SER A 21 -6.666 6.306 8.254 1.00 0.00 C ATOM 264 OG SER A 21 -7.249 7.483 8.786 1.00 0.00 O ATOM 0 H SER A 21 -8.498 5.622 6.750 1.00 0.00 H new ATOM 0 HA SER A 21 -6.443 7.436 6.440 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.271 5.441 8.527 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.679 6.155 8.691 1.00 0.00 H new ATOM 0 HG SER A 21 -7.316 7.403 9.760 1.00 0.00 H new ATOM 270 N MET A 22 -4.302 6.375 5.814 1.00 0.00 N ATOM 271 CA MET A 22 -3.062 5.772 5.339 1.00 0.00 C ATOM 272 C MET A 22 -2.255 5.202 6.501 1.00 0.00 C ATOM 273 O MET A 22 -1.332 5.844 7.002 1.00 0.00 O ATOM 274 CB MET A 22 -2.226 6.805 4.581 1.00 0.00 C ATOM 275 CG MET A 22 -2.530 6.860 3.093 1.00 0.00 C ATOM 276 SD MET A 22 -3.854 8.019 2.696 1.00 0.00 S ATOM 277 CE MET A 22 -3.530 8.321 0.961 1.00 0.00 C ATOM 0 H MET A 22 -4.320 7.394 5.769 1.00 0.00 H new ATOM 0 HA MET A 22 -3.319 4.956 4.663 1.00 0.00 H new ATOM 0 HB2 MET A 22 -2.399 7.790 5.015 1.00 0.00 H new ATOM 0 HB3 MET A 22 -1.169 6.577 4.719 1.00 0.00 H new ATOM 0 HG2 MET A 22 -1.628 7.146 2.552 1.00 0.00 H new ATOM 0 HG3 MET A 22 -2.808 5.865 2.746 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.439 8.680 0.478 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.746 9.072 0.863 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.208 7.395 0.484 1.00 0.00 H new ATOM 287 N MET A 23 -2.609 3.993 6.924 1.00 0.00 N ATOM 288 CA MET A 23 -1.916 3.336 8.026 1.00 0.00 C ATOM 289 C MET A 23 -1.609 1.881 7.686 1.00 0.00 C ATOM 290 O MET A 23 -2.364 0.978 8.043 1.00 0.00 O ATOM 291 CB MET A 23 -2.759 3.407 9.301 1.00 0.00 C ATOM 292 CG MET A 23 -1.969 3.124 10.569 1.00 0.00 C ATOM 293 SD MET A 23 -1.121 4.584 11.200 1.00 0.00 S ATOM 294 CE MET A 23 0.564 3.985 11.292 1.00 0.00 C ATOM 0 H MET A 23 -3.371 3.449 6.521 1.00 0.00 H new ATOM 0 HA MET A 23 -0.974 3.858 8.192 1.00 0.00 H new ATOM 0 HB2 MET A 23 -3.207 4.398 9.376 1.00 0.00 H new ATOM 0 HB3 MET A 23 -3.578 2.692 9.226 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.644 2.741 11.335 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.237 2.342 10.369 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.212 4.777 11.667 1.00 0.00 H new ATOM 0 HE2 MET A 23 0.610 3.130 11.966 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.897 3.683 10.299 1.00 0.00 H new ATOM 304 N GLY A 24 -0.496 1.662 6.993 1.00 0.00 N ATOM 305 CA GLY A 24 -0.109 0.315 6.616 1.00 0.00 C ATOM 306 C GLY A 24 0.074 0.162 5.119 1.00 0.00 C ATOM 307 O GLY A 24 0.289 1.144 4.409 1.00 0.00 O ATOM 0 H GLY A 24 0.145 2.394 6.686 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.820 0.052 7.121 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.868 -0.388 6.960 1.00 0.00 H new ATOM 311 N PHE A 25 -0.010 -1.074 4.638 1.00 0.00 N ATOM 312 CA PHE A 25 0.151 -1.353 3.215 1.00 0.00 C ATOM 313 C PHE A 25 -0.719 -2.532 2.791 1.00 0.00 C ATOM 314 O PHE A 25 -1.405 -3.139 3.613 1.00 0.00 O ATOM 315 CB PHE A 25 1.618 -1.646 2.894 1.00 0.00 C ATOM 316 CG PHE A 25 2.460 -0.409 2.756 1.00 0.00 C ATOM 317 CD1 PHE A 25 2.087 0.606 1.890 1.00 0.00 C ATOM 318 CD2 PHE A 25 3.624 -0.262 3.493 1.00 0.00 C ATOM 319 CE1 PHE A 25 2.859 1.745 1.761 1.00 0.00 C ATOM 320 CE2 PHE A 25 4.400 0.875 3.369 1.00 0.00 C ATOM 321 CZ PHE A 25 4.018 1.879 2.501 1.00 0.00 C ATOM 0 H PHE A 25 -0.188 -1.898 5.212 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.166 -0.471 2.659 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.035 -2.274 3.681 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.672 -2.218 1.968 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.182 0.506 1.309 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.928 -1.045 4.172 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.557 2.529 1.083 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.304 0.978 3.950 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.624 2.767 2.401 1.00 0.00 H new ATOM 331 N ARG A 26 -0.686 -2.850 1.501 1.00 0.00 N ATOM 332 CA ARG A 26 -1.472 -3.955 0.965 1.00 0.00 C ATOM 333 C ARG A 26 -0.779 -5.290 1.221 1.00 0.00 C ATOM 334 O ARG A 26 0.334 -5.523 0.748 1.00 0.00 O ATOM 335 CB ARG A 26 -1.701 -3.766 -0.535 1.00 0.00 C ATOM 336 CG ARG A 26 -2.999 -4.378 -1.035 1.00 0.00 C ATOM 337 CD ARG A 26 -2.935 -5.897 -1.037 1.00 0.00 C ATOM 338 NE ARG A 26 -2.181 -6.411 -2.177 1.00 0.00 N ATOM 339 CZ ARG A 26 -2.674 -6.495 -3.407 1.00 0.00 C ATOM 340 NH1 ARG A 26 -3.915 -6.100 -3.656 1.00 0.00 N ATOM 341 NH2 ARG A 26 -1.925 -6.975 -4.393 1.00 0.00 N ATOM 0 H ARG A 26 -0.123 -2.358 0.807 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.436 -3.962 1.474 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.701 -2.700 -0.762 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.867 -4.209 -1.080 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.824 -4.049 -0.404 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.206 -4.020 -2.044 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.473 -6.242 -0.112 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.947 -6.303 -1.059 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.223 -6.723 -2.020 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.494 -5.730 -2.902 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.291 -6.166 -4.602 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.970 -7.280 -4.206 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.305 -7.039 -5.337 1.00 0.00 H new ATOM 355 N TYR A 27 -1.444 -6.161 1.971 1.00 0.00 N ATOM 356 CA TYR A 27 -0.890 -7.472 2.292 1.00 0.00 C ATOM 357 C TYR A 27 -1.788 -8.586 1.765 1.00 0.00 C ATOM 358 O TYR A 27 -2.887 -8.808 2.275 1.00 0.00 O ATOM 359 CB TYR A 27 -0.713 -7.617 3.804 1.00 0.00 C ATOM 360 CG TYR A 27 0.385 -6.745 4.372 1.00 0.00 C ATOM 361 CD1 TYR A 27 0.124 -5.444 4.782 1.00 0.00 C ATOM 362 CD2 TYR A 27 1.683 -7.225 4.499 1.00 0.00 C ATOM 363 CE1 TYR A 27 1.124 -4.644 5.300 1.00 0.00 C ATOM 364 CE2 TYR A 27 2.689 -6.432 5.017 1.00 0.00 C ATOM 365 CZ TYR A 27 2.405 -5.143 5.416 1.00 0.00 C ATOM 366 OH TYR A 27 3.404 -4.350 5.933 1.00 0.00 O ATOM 0 H TYR A 27 -2.367 -5.984 2.368 1.00 0.00 H new ATOM 0 HA TYR A 27 0.084 -7.556 1.809 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.653 -7.370 4.297 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.495 -8.659 4.038 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.878 -5.051 4.694 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.909 -8.234 4.188 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.904 -3.634 5.612 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.693 -6.820 5.109 1.00 0.00 H new ATOM 0 HH TYR A 27 4.246 -4.852 5.948 1.00 0.00 H new ATOM 376 N ARG A 28 -1.313 -9.285 0.740 1.00 0.00 N ATOM 377 CA ARG A 28 -2.072 -10.377 0.142 1.00 0.00 C ATOM 378 C ARG A 28 -1.706 -11.711 0.786 1.00 0.00 C ATOM 379 O ARG A 28 -0.532 -12.078 0.856 1.00 0.00 O ATOM 380 CB ARG A 28 -1.815 -10.440 -1.365 1.00 0.00 C ATOM 381 CG ARG A 28 -2.620 -11.515 -2.076 1.00 0.00 C ATOM 382 CD ARG A 28 -2.108 -11.753 -3.488 1.00 0.00 C ATOM 383 NE ARG A 28 -2.327 -10.596 -4.352 1.00 0.00 N ATOM 384 CZ ARG A 28 -2.037 -10.581 -5.648 1.00 0.00 C ATOM 385 NH1 ARG A 28 -1.519 -11.656 -6.227 1.00 0.00 N ATOM 386 NH2 ARG A 28 -2.264 -9.490 -6.368 1.00 0.00 N ATOM 0 H ARG A 28 -0.406 -9.115 0.306 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.131 -10.187 0.316 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.050 -9.471 -1.806 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.754 -10.620 -1.537 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.569 -12.444 -1.508 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.669 -11.221 -2.113 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.043 -11.983 -3.453 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.609 -12.623 -3.913 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.725 -9.753 -3.937 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.343 -12.497 -5.677 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.297 -11.642 -7.222 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.662 -8.661 -5.926 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.041 -9.480 -7.363 1.00 0.00 H new ATOM 400 N CYS A 29 -2.718 -12.432 1.258 1.00 0.00 N ATOM 401 CA CYS A 29 -2.504 -13.724 1.898 1.00 0.00 C ATOM 402 C CYS A 29 -1.599 -14.610 1.046 1.00 0.00 C ATOM 403 O CYS A 29 -1.411 -14.359 -0.144 1.00 0.00 O ATOM 404 CB CYS A 29 -3.842 -14.425 2.138 1.00 0.00 C ATOM 405 SG CYS A 29 -3.692 -16.195 2.543 1.00 0.00 S ATOM 0 H CYS A 29 -3.695 -12.143 1.209 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.015 -13.550 2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.364 -13.920 2.951 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.461 -14.318 1.247 1.00 0.00 H new ATOM 410 N GLN A 30 -1.042 -15.645 1.665 1.00 0.00 N ATOM 411 CA GLN A 30 -0.156 -16.568 0.964 1.00 0.00 C ATOM 412 C GLN A 30 -0.929 -17.391 -0.061 1.00 0.00 C ATOM 413 O GLN A 30 -0.832 -17.150 -1.264 1.00 0.00 O ATOM 414 CB GLN A 30 0.540 -17.496 1.961 1.00 0.00 C ATOM 415 CG GLN A 30 1.670 -16.828 2.728 1.00 0.00 C ATOM 416 CD GLN A 30 2.725 -17.814 3.189 1.00 0.00 C ATOM 417 OE1 GLN A 30 2.408 -18.906 3.660 1.00 0.00 O ATOM 418 NE2 GLN A 30 3.990 -17.433 3.054 1.00 0.00 N ATOM 0 H GLN A 30 -1.188 -15.866 2.650 1.00 0.00 H new ATOM 0 HA GLN A 30 0.597 -15.981 0.438 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.197 -17.872 2.671 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.936 -18.359 1.426 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.136 -16.072 2.096 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.259 -16.310 3.594 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.208 -16.518 2.658 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.744 -18.055 3.346 1.00 0.00 H new ATOM 427 N GLN A 31 -1.696 -18.362 0.424 1.00 0.00 N ATOM 428 CA GLN A 31 -2.484 -19.221 -0.452 1.00 0.00 C ATOM 429 C GLN A 31 -3.971 -18.908 -0.327 1.00 0.00 C ATOM 430 O GLN A 31 -4.614 -19.277 0.657 1.00 0.00 O ATOM 431 CB GLN A 31 -2.231 -20.693 -0.120 1.00 0.00 C ATOM 432 CG GLN A 31 -2.390 -21.622 -1.313 1.00 0.00 C ATOM 433 CD GLN A 31 -3.816 -21.676 -1.824 1.00 0.00 C ATOM 434 OE1 GLN A 31 -4.611 -22.512 -1.394 1.00 0.00 O ATOM 435 NE2 GLN A 31 -4.148 -20.782 -2.749 1.00 0.00 N ATOM 0 H GLN A 31 -1.789 -18.573 1.418 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.176 -19.029 -1.480 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.223 -20.798 0.280 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.920 -21.003 0.666 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -1.732 -21.291 -2.117 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -2.070 -22.626 -1.032 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -3.457 -20.107 -3.077 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -5.094 -20.771 -3.131 1.00 0.00 H new ATOM 444 N CYS A 32 -4.513 -18.224 -1.329 1.00 0.00 N ATOM 445 CA CYS A 32 -5.925 -17.859 -1.332 1.00 0.00 C ATOM 446 C CYS A 32 -6.316 -17.209 -2.655 1.00 0.00 C ATOM 447 O CYS A 32 -5.464 -16.704 -3.387 1.00 0.00 O ATOM 448 CB CYS A 32 -6.229 -16.907 -0.173 1.00 0.00 C ATOM 449 SG CYS A 32 -6.774 -17.742 1.352 1.00 0.00 S ATOM 0 H CYS A 32 -3.995 -17.911 -2.150 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.511 -18.770 -1.209 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.336 -16.321 0.046 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.002 -16.205 -0.486 1.00 0.00 H new ATOM 454 N HIS A 33 -7.611 -17.224 -2.956 1.00 0.00 N ATOM 455 CA HIS A 33 -8.116 -16.634 -4.191 1.00 0.00 C ATOM 456 C HIS A 33 -8.049 -15.111 -4.133 1.00 0.00 C ATOM 457 O HIS A 33 -7.231 -14.490 -4.809 1.00 0.00 O ATOM 458 CB HIS A 33 -9.555 -17.084 -4.444 1.00 0.00 C ATOM 459 CG HIS A 33 -9.672 -18.528 -4.826 1.00 0.00 C ATOM 460 ND1 HIS A 33 -9.545 -18.977 -6.123 1.00 0.00 N ATOM 461 CD2 HIS A 33 -9.904 -19.627 -4.070 1.00 0.00 C ATOM 462 CE1 HIS A 33 -9.696 -20.289 -6.150 1.00 0.00 C ATOM 463 NE2 HIS A 33 -9.915 -20.708 -4.917 1.00 0.00 N ATOM 0 H HIS A 33 -8.329 -17.638 -2.362 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.486 -16.976 -5.012 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.146 -16.905 -3.546 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -9.985 -16.471 -5.236 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -10.053 -19.649 -3.001 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.648 -20.913 -7.030 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -10.068 -21.677 -4.639 1.00 0.00 H new ATOM 471 N ASN A 34 -8.917 -14.516 -3.321 1.00 0.00 N ATOM 472 CA ASN A 34 -8.958 -13.066 -3.176 1.00 0.00 C ATOM 473 C ASN A 34 -9.003 -12.667 -1.704 1.00 0.00 C ATOM 474 O ASN A 34 -10.075 -12.433 -1.145 1.00 0.00 O ATOM 475 CB ASN A 34 -10.173 -12.493 -3.908 1.00 0.00 C ATOM 476 CG ASN A 34 -11.477 -13.101 -3.428 1.00 0.00 C ATOM 477 OD1 ASN A 34 -11.526 -14.271 -3.047 1.00 0.00 O ATOM 478 ND2 ASN A 34 -12.541 -12.308 -3.445 1.00 0.00 N ATOM 0 H ASN A 34 -9.601 -15.016 -2.754 1.00 0.00 H new ATOM 0 HA ASN A 34 -8.050 -12.657 -3.618 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.204 -11.413 -3.764 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.065 -12.669 -4.978 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -13.446 -12.662 -3.134 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -12.454 -11.345 -3.769 1.00 0.00 H new ATOM 485 N TYR A 35 -7.832 -12.592 -1.081 1.00 0.00 N ATOM 486 CA TYR A 35 -7.737 -12.224 0.327 1.00 0.00 C ATOM 487 C TYR A 35 -6.646 -11.180 0.544 1.00 0.00 C ATOM 488 O TYR A 35 -5.459 -11.501 0.559 1.00 0.00 O ATOM 489 CB TYR A 35 -7.452 -13.461 1.181 1.00 0.00 C ATOM 490 CG TYR A 35 -8.034 -13.381 2.574 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.408 -13.401 2.777 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.209 -13.287 3.688 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.944 -13.328 4.048 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.735 -13.215 4.963 1.00 0.00 C ATOM 495 CZ TYR A 35 -9.104 -13.235 5.138 1.00 0.00 C ATOM 496 OH TYR A 35 -9.633 -13.164 6.406 1.00 0.00 O ATOM 0 H TYR A 35 -6.935 -12.781 -1.529 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.692 -11.794 0.630 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.854 -14.340 0.678 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.374 -13.601 1.254 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -10.069 -13.475 1.926 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -6.137 -13.270 3.555 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -11.015 -13.344 4.187 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -7.079 -13.143 5.818 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.486 -13.645 6.432 1.00 0.00 H new ATOM 506 N GLN A 36 -7.060 -9.928 0.713 1.00 0.00 N ATOM 507 CA GLN A 36 -6.119 -8.835 0.930 1.00 0.00 C ATOM 508 C GLN A 36 -6.463 -8.065 2.200 1.00 0.00 C ATOM 509 O GLN A 36 -7.622 -7.722 2.436 1.00 0.00 O ATOM 510 CB GLN A 36 -6.119 -7.888 -0.271 1.00 0.00 C ATOM 511 CG GLN A 36 -5.480 -8.483 -1.516 1.00 0.00 C ATOM 512 CD GLN A 36 -6.478 -9.215 -2.391 1.00 0.00 C ATOM 513 OE1 GLN A 36 -7.102 -10.187 -1.963 1.00 0.00 O ATOM 514 NE2 GLN A 36 -6.635 -8.752 -3.625 1.00 0.00 N ATOM 0 H GLN A 36 -8.040 -9.646 0.704 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.123 -9.264 1.045 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.146 -7.605 -0.500 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.589 -6.974 -0.002 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -5.010 -7.687 -2.094 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -4.689 -9.171 -1.220 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -6.098 -7.944 -3.939 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -7.293 -9.204 -4.260 1.00 0.00 H new ATOM 523 N LEU A 37 -5.449 -7.796 3.015 1.00 0.00 N ATOM 524 CA LEU A 37 -5.644 -7.065 4.263 1.00 0.00 C ATOM 525 C LEU A 37 -4.524 -6.053 4.482 1.00 0.00 C ATOM 526 O LEU A 37 -3.449 -6.163 3.892 1.00 0.00 O ATOM 527 CB LEU A 37 -5.705 -8.038 5.442 1.00 0.00 C ATOM 528 CG LEU A 37 -6.791 -9.112 5.371 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.486 -10.245 6.339 1.00 0.00 C ATOM 530 CD2 LEU A 37 -8.157 -8.510 5.665 1.00 0.00 C ATOM 0 H LEU A 37 -4.484 -8.073 2.835 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.588 -6.525 4.196 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.738 -8.533 5.529 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.851 -7.462 6.356 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.806 -9.520 4.360 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.270 -11.000 6.274 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.527 -10.695 6.082 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.442 -9.853 7.355 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.917 -9.289 5.610 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.155 -8.075 6.664 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.378 -7.735 4.932 1.00 0.00 H new ATOM 542 N CYS A 38 -4.783 -5.068 5.335 1.00 0.00 N ATOM 543 CA CYS A 38 -3.797 -4.036 5.634 1.00 0.00 C ATOM 544 C CYS A 38 -3.114 -4.308 6.971 1.00 0.00 C ATOM 545 O CYS A 38 -3.619 -5.072 7.793 1.00 0.00 O ATOM 546 CB CYS A 38 -4.462 -2.658 5.660 1.00 0.00 C ATOM 547 SG CYS A 38 -5.574 -2.396 7.079 1.00 0.00 S ATOM 0 H CYS A 38 -5.668 -4.962 5.832 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.041 -4.053 4.849 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.686 -1.892 5.674 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.028 -2.522 4.738 1.00 0.00 H new ATOM 552 N GLN A 39 -1.962 -3.678 7.180 1.00 0.00 N ATOM 553 CA GLN A 39 -1.209 -3.853 8.416 1.00 0.00 C ATOM 554 C GLN A 39 -2.148 -4.028 9.605 1.00 0.00 C ATOM 555 O GLN A 39 -2.019 -4.979 10.376 1.00 0.00 O ATOM 556 CB GLN A 39 -0.288 -2.654 8.651 1.00 0.00 C ATOM 557 CG GLN A 39 0.788 -2.909 9.694 1.00 0.00 C ATOM 558 CD GLN A 39 1.842 -3.888 9.218 1.00 0.00 C ATOM 559 OE1 GLN A 39 1.596 -5.091 9.134 1.00 0.00 O ATOM 560 NE2 GLN A 39 3.026 -3.376 8.902 1.00 0.00 N ATOM 0 H GLN A 39 -1.530 -3.042 6.509 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.603 -4.754 8.319 1.00 0.00 H new ATOM 0 HB2 GLN A 39 0.188 -2.382 7.709 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -0.889 -1.800 8.963 1.00 0.00 H new ATOM 0 HG2 GLN A 39 1.266 -1.965 9.955 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.324 -3.294 10.602 1.00 0.00 H new ATOM 0 HE21 GLN A 39 3.187 -2.372 8.987 1.00 0.00 H new ATOM 0 HE22 GLN A 39 3.775 -3.986 8.575 1.00 0.00 H new ATOM 569 N ASP A 40 -3.092 -3.104 9.748 1.00 0.00 N ATOM 570 CA ASP A 40 -4.054 -3.157 10.843 1.00 0.00 C ATOM 571 C ASP A 40 -4.824 -4.474 10.827 1.00 0.00 C ATOM 572 O ASP A 40 -4.747 -5.262 11.770 1.00 0.00 O ATOM 573 CB ASP A 40 -5.027 -1.981 10.753 1.00 0.00 C ATOM 574 CG ASP A 40 -4.317 -0.642 10.728 1.00 0.00 C ATOM 575 OD1 ASP A 40 -3.284 -0.506 11.416 1.00 0.00 O ATOM 576 OD2 ASP A 40 -4.794 0.270 10.021 1.00 0.00 O ATOM 0 H ASP A 40 -3.212 -2.310 9.120 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.503 -3.091 11.781 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.634 -2.084 9.854 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.709 -2.012 11.603 1.00 0.00 H new ATOM 581 N CYS A 41 -5.567 -4.705 9.750 1.00 0.00 N ATOM 582 CA CYS A 41 -6.354 -5.925 9.611 1.00 0.00 C ATOM 583 C CYS A 41 -5.569 -7.137 10.103 1.00 0.00 C ATOM 584 O CYS A 41 -6.060 -7.920 10.917 1.00 0.00 O ATOM 585 CB CYS A 41 -6.764 -6.128 8.151 1.00 0.00 C ATOM 586 SG CYS A 41 -8.218 -5.154 7.645 1.00 0.00 S ATOM 0 H CYS A 41 -5.641 -4.063 8.960 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.250 -5.822 10.223 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.923 -5.866 7.509 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.973 -7.185 7.987 1.00 0.00 H new ATOM 591 N PHE A 42 -4.346 -7.286 9.604 1.00 0.00 N ATOM 592 CA PHE A 42 -3.493 -8.403 9.992 1.00 0.00 C ATOM 593 C PHE A 42 -3.242 -8.399 11.497 1.00 0.00 C ATOM 594 O PHE A 42 -3.497 -9.390 12.182 1.00 0.00 O ATOM 595 CB PHE A 42 -2.160 -8.339 9.242 1.00 0.00 C ATOM 596 CG PHE A 42 -1.395 -9.631 9.268 1.00 0.00 C ATOM 597 CD1 PHE A 42 -1.976 -10.805 8.815 1.00 0.00 C ATOM 598 CD2 PHE A 42 -0.095 -9.672 9.745 1.00 0.00 C ATOM 599 CE1 PHE A 42 -1.274 -11.995 8.839 1.00 0.00 C ATOM 600 CE2 PHE A 42 0.612 -10.860 9.771 1.00 0.00 C ATOM 601 CZ PHE A 42 0.021 -12.023 9.316 1.00 0.00 C ATOM 0 H PHE A 42 -3.924 -6.647 8.930 1.00 0.00 H new ATOM 0 HA PHE A 42 -4.007 -9.328 9.729 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.348 -8.058 8.206 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.544 -7.553 9.678 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.988 -10.790 8.439 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.372 -8.765 10.101 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.739 -12.903 8.485 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.625 -10.879 10.146 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.571 -12.952 9.334 1.00 0.00 H new ATOM 611 N TRP A 43 -2.742 -7.278 12.005 1.00 0.00 N ATOM 612 CA TRP A 43 -2.456 -7.145 13.429 1.00 0.00 C ATOM 613 C TRP A 43 -3.626 -7.647 14.268 1.00 0.00 C ATOM 614 O TRP A 43 -3.431 -8.292 15.298 1.00 0.00 O ATOM 615 CB TRP A 43 -2.154 -5.686 13.774 1.00 0.00 C ATOM 616 CG TRP A 43 -0.723 -5.305 13.542 1.00 0.00 C ATOM 617 CD1 TRP A 43 0.003 -5.503 12.402 1.00 0.00 C ATOM 618 CD2 TRP A 43 0.155 -4.662 14.472 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.279 -5.022 12.568 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.397 -4.500 13.829 1.00 0.00 C ATOM 621 CE3 TRP A 43 0.011 -4.205 15.785 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.487 -3.902 14.456 1.00 0.00 C ATOM 623 CZ3 TRP A 43 1.094 -3.612 16.406 1.00 0.00 C ATOM 624 CH2 TRP A 43 2.319 -3.464 15.742 1.00 0.00 C ATOM 0 H TRP A 43 -2.526 -6.448 11.452 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.582 -7.754 13.658 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.796 -5.038 13.177 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.405 -5.508 14.820 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.371 -5.969 11.502 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.019 -5.049 11.866 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.929 -4.313 16.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.432 -3.788 13.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.994 -3.256 17.421 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.146 -2.996 16.254 1.00 0.00 H new ATOM 635 N ARG A 44 -4.841 -7.348 13.821 1.00 0.00 N ATOM 636 CA ARG A 44 -6.042 -7.769 14.532 1.00 0.00 C ATOM 637 C ARG A 44 -6.290 -9.263 14.344 1.00 0.00 C ATOM 638 O ARG A 44 -6.697 -9.957 15.274 1.00 0.00 O ATOM 639 CB ARG A 44 -7.255 -6.975 14.043 1.00 0.00 C ATOM 640 CG ARG A 44 -7.189 -5.494 14.380 1.00 0.00 C ATOM 641 CD ARG A 44 -8.565 -4.849 14.324 1.00 0.00 C ATOM 642 NE ARG A 44 -9.270 -4.951 15.598 1.00 0.00 N ATOM 643 CZ ARG A 44 -9.117 -4.085 16.594 1.00 0.00 C ATOM 644 NH1 ARG A 44 -8.287 -3.060 16.464 1.00 0.00 N ATOM 645 NH2 ARG A 44 -9.794 -4.246 17.724 1.00 0.00 N ATOM 0 H ARG A 44 -5.020 -6.816 12.970 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.892 -7.574 15.594 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.342 -7.090 12.963 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -8.158 -7.399 14.483 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.765 -5.365 15.376 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.521 -4.990 13.682 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.462 -3.799 14.050 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -9.157 -5.326 13.543 1.00 0.00 H new ATOM 0 HE ARG A 44 -9.915 -5.730 15.731 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -7.764 -2.934 15.598 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -8.172 -2.397 17.230 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -10.432 -5.035 17.828 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -9.676 -3.581 18.488 1.00 0.00 H new ATOM 659 N GLY A 45 -6.041 -9.751 13.132 1.00 0.00 N ATOM 660 CA GLY A 45 -6.243 -11.159 12.844 1.00 0.00 C ATOM 661 C GLY A 45 -7.598 -11.435 12.223 1.00 0.00 C ATOM 662 O GLY A 45 -8.592 -11.598 12.931 1.00 0.00 O ATOM 0 H GLY A 45 -5.703 -9.197 12.345 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.460 -11.505 12.169 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -6.145 -11.733 13.766 1.00 0.00 H new ATOM 666 N HIS A 46 -7.639 -11.487 10.895 1.00 0.00 N ATOM 667 CA HIS A 46 -8.882 -11.744 10.178 1.00 0.00 C ATOM 668 C HIS A 46 -8.851 -13.115 9.510 1.00 0.00 C ATOM 669 O HIS A 46 -7.815 -13.546 9.005 1.00 0.00 O ATOM 670 CB HIS A 46 -9.125 -10.658 9.129 1.00 0.00 C ATOM 671 CG HIS A 46 -9.607 -9.363 9.708 1.00 0.00 C ATOM 672 ND1 HIS A 46 -9.993 -8.290 8.933 1.00 0.00 N ATOM 673 CD2 HIS A 46 -9.767 -8.974 10.994 1.00 0.00 C ATOM 674 CE1 HIS A 46 -10.367 -7.295 9.718 1.00 0.00 C ATOM 675 NE2 HIS A 46 -10.240 -7.685 10.974 1.00 0.00 N ATOM 0 H HIS A 46 -6.825 -11.354 10.294 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.698 -11.730 10.900 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.199 -10.480 8.582 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.858 -11.019 8.407 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -9.561 -9.567 11.873 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.717 -6.328 9.389 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -10.458 -7.120 11.795 1.00 0.00 H new ATOM 683 N ALA A 47 -9.993 -13.795 9.511 1.00 0.00 N ATOM 684 CA ALA A 47 -10.096 -15.116 8.904 1.00 0.00 C ATOM 685 C ALA A 47 -11.553 -15.536 8.749 1.00 0.00 C ATOM 686 O ALA A 47 -12.466 -14.775 9.066 1.00 0.00 O ATOM 687 CB ALA A 47 -9.335 -16.139 9.734 1.00 0.00 C ATOM 0 H ALA A 47 -10.860 -13.453 9.926 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.651 -15.068 7.910 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.421 -17.121 9.269 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -8.284 -15.854 9.789 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.754 -16.176 10.740 1.00 0.00 H new ATOM 693 N GLY A 48 -11.764 -16.754 8.257 1.00 0.00 N ATOM 694 CA GLY A 48 -13.113 -17.254 8.067 1.00 0.00 C ATOM 695 C GLY A 48 -13.136 -18.660 7.502 1.00 0.00 C ATOM 696 O GLY A 48 -12.088 -19.255 7.257 1.00 0.00 O ATOM 0 H GLY A 48 -11.025 -17.403 7.987 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.640 -17.241 9.021 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.653 -16.587 7.395 1.00 0.00 H new ATOM 700 N GLY A 49 -14.337 -19.194 7.295 1.00 0.00 N ATOM 701 CA GLY A 49 -14.469 -20.535 6.758 1.00 0.00 C ATOM 702 C GLY A 49 -13.470 -20.820 5.654 1.00 0.00 C ATOM 703 O GLY A 49 -12.947 -21.929 5.552 1.00 0.00 O ATOM 0 H GLY A 49 -15.220 -18.721 7.490 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -14.334 -21.259 7.561 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.480 -20.671 6.373 1.00 0.00 H new ATOM 707 N SER A 50 -13.205 -19.815 4.825 1.00 0.00 N ATOM 708 CA SER A 50 -12.266 -19.965 3.719 1.00 0.00 C ATOM 709 C SER A 50 -10.832 -19.741 4.190 1.00 0.00 C ATOM 710 O SER A 50 -10.048 -20.683 4.299 1.00 0.00 O ATOM 711 CB SER A 50 -12.606 -18.981 2.598 1.00 0.00 C ATOM 712 OG SER A 50 -13.715 -19.434 1.841 1.00 0.00 O ATOM 0 H SER A 50 -13.627 -18.889 4.898 1.00 0.00 H new ATOM 0 HA SER A 50 -12.350 -20.983 3.338 1.00 0.00 H new ATOM 0 HB2 SER A 50 -12.828 -18.002 3.024 1.00 0.00 H new ATOM 0 HB3 SER A 50 -11.742 -18.856 1.945 1.00 0.00 H new ATOM 0 HG SER A 50 -13.913 -18.787 1.132 1.00 0.00 H new ATOM 718 N HIS A 51 -10.497 -18.485 4.470 1.00 0.00 N ATOM 719 CA HIS A 51 -9.158 -18.135 4.930 1.00 0.00 C ATOM 720 C HIS A 51 -8.900 -18.695 6.326 1.00 0.00 C ATOM 721 O HIS A 51 -9.753 -18.603 7.209 1.00 0.00 O ATOM 722 CB HIS A 51 -8.978 -16.617 4.935 1.00 0.00 C ATOM 723 CG HIS A 51 -7.629 -16.176 5.415 1.00 0.00 C ATOM 724 ND1 HIS A 51 -6.528 -16.089 4.589 1.00 0.00 N ATOM 725 CD2 HIS A 51 -7.208 -15.793 6.643 1.00 0.00 C ATOM 726 CE1 HIS A 51 -5.488 -15.674 5.289 1.00 0.00 C ATOM 727 NE2 HIS A 51 -5.874 -15.487 6.539 1.00 0.00 N ATOM 0 H HIS A 51 -11.134 -17.693 4.386 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.437 -18.576 4.242 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.138 -16.237 3.926 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.744 -16.170 5.569 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -7.810 -15.738 7.538 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.491 -15.514 4.905 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -5.278 -15.167 7.302 1.00 0.00 H new ATOM 735 N SER A 52 -7.720 -19.275 6.517 1.00 0.00 N ATOM 736 CA SER A 52 -7.351 -19.853 7.804 1.00 0.00 C ATOM 737 C SER A 52 -6.382 -18.942 8.551 1.00 0.00 C ATOM 738 O SER A 52 -5.444 -18.403 7.967 1.00 0.00 O ATOM 739 CB SER A 52 -6.722 -21.233 7.605 1.00 0.00 C ATOM 740 OG SER A 52 -6.471 -21.863 8.849 1.00 0.00 O ATOM 0 H SER A 52 -7.003 -19.357 5.797 1.00 0.00 H new ATOM 0 HA SER A 52 -8.257 -19.957 8.401 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.386 -21.856 7.006 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.790 -21.134 7.049 1.00 0.00 H new ATOM 0 HG SER A 52 -6.071 -22.744 8.695 1.00 0.00 H new ATOM 746 N ASN A 53 -6.618 -18.776 9.849 1.00 0.00 N ATOM 747 CA ASN A 53 -5.766 -17.930 10.678 1.00 0.00 C ATOM 748 C ASN A 53 -4.298 -18.313 10.518 1.00 0.00 C ATOM 749 O ASN A 53 -3.405 -17.519 10.811 1.00 0.00 O ATOM 750 CB ASN A 53 -6.177 -18.042 12.147 1.00 0.00 C ATOM 751 CG ASN A 53 -6.162 -19.475 12.644 1.00 0.00 C ATOM 752 OD1 ASN A 53 -6.858 -20.337 12.108 1.00 0.00 O ATOM 753 ND2 ASN A 53 -5.366 -19.735 13.675 1.00 0.00 N ATOM 0 H ASN A 53 -7.391 -19.215 10.349 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.891 -16.898 10.350 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.502 -17.442 12.757 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -7.177 -17.627 12.274 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -5.314 -20.681 14.054 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -4.806 -18.989 14.088 1.00 0.00 H new ATOM 760 N GLN A 54 -4.058 -19.533 10.050 1.00 0.00 N ATOM 761 CA GLN A 54 -2.698 -20.021 9.850 1.00 0.00 C ATOM 762 C GLN A 54 -2.181 -19.642 8.467 1.00 0.00 C ATOM 763 O GLN A 54 -1.291 -20.297 7.924 1.00 0.00 O ATOM 764 CB GLN A 54 -2.647 -21.539 10.029 1.00 0.00 C ATOM 765 CG GLN A 54 -2.966 -21.996 11.443 1.00 0.00 C ATOM 766 CD GLN A 54 -2.869 -23.500 11.606 1.00 0.00 C ATOM 767 OE1 GLN A 54 -3.830 -24.155 12.013 1.00 0.00 O ATOM 768 NE2 GLN A 54 -1.707 -24.057 11.287 1.00 0.00 N ATOM 0 H GLN A 54 -4.787 -20.202 9.802 1.00 0.00 H new ATOM 0 HA GLN A 54 -2.057 -19.553 10.597 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.352 -22.002 9.339 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.654 -21.895 9.756 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -2.280 -21.514 12.140 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -3.972 -21.670 11.708 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -0.937 -23.476 10.954 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -1.584 -25.066 11.375 1.00 0.00 H new ATOM 777 N HIS A 55 -2.746 -18.580 7.900 1.00 0.00 N ATOM 778 CA HIS A 55 -2.341 -18.113 6.578 1.00 0.00 C ATOM 779 C HIS A 55 -1.536 -16.822 6.681 1.00 0.00 C ATOM 780 O HIS A 55 -2.005 -15.831 7.240 1.00 0.00 O ATOM 781 CB HIS A 55 -3.569 -17.894 5.694 1.00 0.00 C ATOM 782 CG HIS A 55 -4.075 -19.147 5.049 1.00 0.00 C ATOM 783 ND1 HIS A 55 -4.923 -19.145 3.962 1.00 0.00 N ATOM 784 CD2 HIS A 55 -3.846 -20.448 5.343 1.00 0.00 C ATOM 785 CE1 HIS A 55 -5.195 -20.390 3.616 1.00 0.00 C ATOM 786 NE2 HIS A 55 -4.554 -21.201 4.438 1.00 0.00 N ATOM 0 H HIS A 55 -3.485 -18.027 8.335 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.710 -18.878 6.127 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.366 -17.458 6.296 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.323 -17.170 4.918 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -3.223 -20.824 6.141 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.833 -20.694 2.799 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -4.580 -22.220 4.406 1.00 0.00 H new ATOM 794 N GLN A 56 -0.323 -16.842 6.139 1.00 0.00 N ATOM 795 CA GLN A 56 0.548 -15.672 6.171 1.00 0.00 C ATOM 796 C GLN A 56 0.150 -14.668 5.095 1.00 0.00 C ATOM 797 O GLN A 56 -0.695 -14.954 4.247 1.00 0.00 O ATOM 798 CB GLN A 56 2.007 -16.091 5.982 1.00 0.00 C ATOM 799 CG GLN A 56 2.726 -16.395 7.286 1.00 0.00 C ATOM 800 CD GLN A 56 3.990 -17.207 7.080 1.00 0.00 C ATOM 801 OE1 GLN A 56 5.082 -16.785 7.462 1.00 0.00 O ATOM 802 NE2 GLN A 56 3.848 -18.379 6.472 1.00 0.00 N ATOM 0 H GLN A 56 0.079 -17.655 5.672 1.00 0.00 H new ATOM 0 HA GLN A 56 0.439 -15.195 7.145 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.043 -16.973 5.343 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.540 -15.296 5.460 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.977 -15.459 7.785 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.053 -16.939 7.949 1.00 0.00 H new ATOM 0 HE21 GLN A 56 2.924 -18.689 6.172 1.00 0.00 H new ATOM 0 HE22 GLN A 56 4.663 -18.969 6.305 1.00 0.00 H new ATOM 811 N MET A 57 0.766 -13.491 5.135 1.00 0.00 N ATOM 812 CA MET A 57 0.476 -12.444 4.161 1.00 0.00 C ATOM 813 C MET A 57 1.765 -11.847 3.605 1.00 0.00 C ATOM 814 O MET A 57 2.772 -11.753 4.308 1.00 0.00 O ATOM 815 CB MET A 57 -0.375 -11.345 4.800 1.00 0.00 C ATOM 816 CG MET A 57 -1.637 -11.865 5.469 1.00 0.00 C ATOM 817 SD MET A 57 -2.925 -10.609 5.593 1.00 0.00 S ATOM 818 CE MET A 57 -3.967 -11.055 4.206 1.00 0.00 C ATOM 0 H MET A 57 1.468 -13.238 5.830 1.00 0.00 H new ATOM 0 HA MET A 57 -0.081 -12.892 3.338 1.00 0.00 H new ATOM 0 HB2 MET A 57 0.226 -10.815 5.539 1.00 0.00 H new ATOM 0 HB3 MET A 57 -0.652 -10.620 4.035 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.018 -12.716 4.905 1.00 0.00 H new ATOM 0 HG3 MET A 57 -1.391 -12.228 6.467 1.00 0.00 H new ATOM 0 HE1 MET A 57 -4.624 -10.220 3.961 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.344 -11.292 3.344 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.569 -11.925 4.468 1.00 0.00 H new ATOM 828 N LYS A 58 1.728 -11.445 2.339 1.00 0.00 N ATOM 829 CA LYS A 58 2.892 -10.856 1.689 1.00 0.00 C ATOM 830 C LYS A 58 2.629 -9.401 1.315 1.00 0.00 C ATOM 831 O LYS A 58 1.495 -9.021 1.029 1.00 0.00 O ATOM 832 CB LYS A 58 3.262 -11.656 0.437 1.00 0.00 C ATOM 833 CG LYS A 58 3.496 -13.133 0.706 1.00 0.00 C ATOM 834 CD LYS A 58 4.908 -13.391 1.206 1.00 0.00 C ATOM 835 CE LYS A 58 5.938 -13.156 0.112 1.00 0.00 C ATOM 836 NZ LYS A 58 7.267 -13.724 0.471 1.00 0.00 N ATOM 0 H LYS A 58 0.904 -11.517 1.743 1.00 0.00 H new ATOM 0 HA LYS A 58 3.724 -10.887 2.393 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.465 -11.551 -0.300 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.162 -11.229 -0.004 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.777 -13.488 1.444 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.323 -13.702 -0.207 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.120 -12.739 2.053 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.986 -14.417 1.566 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.590 -13.606 -0.818 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.037 -12.086 -0.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.941 -13.543 -0.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.611 -13.276 1.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.178 -14.749 0.619 1.00 0.00 H new ATOM 850 N GLU A 59 3.685 -8.593 1.320 1.00 0.00 N ATOM 851 CA GLU A 59 3.566 -7.180 0.980 1.00 0.00 C ATOM 852 C GLU A 59 3.457 -6.990 -0.530 1.00 0.00 C ATOM 853 O GLU A 59 4.201 -7.601 -1.298 1.00 0.00 O ATOM 854 CB GLU A 59 4.768 -6.401 1.518 1.00 0.00 C ATOM 855 CG GLU A 59 4.511 -4.910 1.664 1.00 0.00 C ATOM 856 CD GLU A 59 4.116 -4.255 0.355 1.00 0.00 C ATOM 857 OE1 GLU A 59 4.643 -4.671 -0.698 1.00 0.00 O ATOM 858 OE2 GLU A 59 3.281 -3.327 0.383 1.00 0.00 O ATOM 0 H GLU A 59 4.631 -8.892 1.555 1.00 0.00 H new ATOM 0 HA GLU A 59 2.657 -6.797 1.443 1.00 0.00 H new ATOM 0 HB2 GLU A 59 5.050 -6.809 2.488 1.00 0.00 H new ATOM 0 HB3 GLU A 59 5.616 -6.551 0.850 1.00 0.00 H new ATOM 0 HG2 GLU A 59 3.721 -4.752 2.398 1.00 0.00 H new ATOM 0 HG3 GLU A 59 5.408 -4.427 2.052 1.00 0.00 H new ATOM 865 N TYR A 60 2.525 -6.141 -0.947 1.00 0.00 N ATOM 866 CA TYR A 60 2.316 -5.872 -2.365 1.00 0.00 C ATOM 867 C TYR A 60 1.677 -4.502 -2.572 1.00 0.00 C ATOM 868 O TYR A 60 1.221 -3.866 -1.621 1.00 0.00 O ATOM 869 CB TYR A 60 1.435 -6.957 -2.987 1.00 0.00 C ATOM 870 CG TYR A 60 2.131 -8.291 -3.135 1.00 0.00 C ATOM 871 CD1 TYR A 60 3.310 -8.405 -3.862 1.00 0.00 C ATOM 872 CD2 TYR A 60 1.610 -9.438 -2.548 1.00 0.00 C ATOM 873 CE1 TYR A 60 3.948 -9.622 -4.001 1.00 0.00 C ATOM 874 CE2 TYR A 60 2.243 -10.659 -2.680 1.00 0.00 C ATOM 875 CZ TYR A 60 3.411 -10.746 -3.408 1.00 0.00 C ATOM 876 OH TYR A 60 4.045 -11.960 -3.542 1.00 0.00 O ATOM 0 H TYR A 60 1.902 -5.627 -0.324 1.00 0.00 H new ATOM 0 HA TYR A 60 3.289 -5.877 -2.856 1.00 0.00 H new ATOM 0 HB2 TYR A 60 0.545 -7.087 -2.372 1.00 0.00 H new ATOM 0 HB3 TYR A 60 1.098 -6.622 -3.968 1.00 0.00 H new ATOM 0 HD1 TYR A 60 3.734 -7.527 -4.326 1.00 0.00 H new ATOM 0 HD2 TYR A 60 0.694 -9.374 -1.979 1.00 0.00 H new ATOM 0 HE1 TYR A 60 4.863 -9.693 -4.571 1.00 0.00 H new ATOM 0 HE2 TYR A 60 1.825 -11.540 -2.216 1.00 0.00 H new ATOM 0 HH TYR A 60 3.538 -12.649 -3.064 1.00 0.00 H new ATOM 886 N THR A 61 1.648 -4.053 -3.823 1.00 0.00 N ATOM 887 CA THR A 61 1.066 -2.759 -4.156 1.00 0.00 C ATOM 888 C THR A 61 0.126 -2.870 -5.351 1.00 0.00 C ATOM 889 O THR A 61 0.568 -2.906 -6.499 1.00 0.00 O ATOM 890 CB THR A 61 2.156 -1.717 -4.471 1.00 0.00 C ATOM 891 OG1 THR A 61 1.552 -0.466 -4.820 1.00 0.00 O ATOM 892 CG2 THR A 61 3.046 -2.192 -5.610 1.00 0.00 C ATOM 0 H THR A 61 2.021 -4.566 -4.622 1.00 0.00 H new ATOM 0 HA THR A 61 0.502 -2.432 -3.282 1.00 0.00 H new ATOM 0 HB THR A 61 2.771 -1.587 -3.581 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.252 0.191 -5.017 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.808 -1.440 -5.814 1.00 0.00 H new ATOM 0 HG22 THR A 61 3.527 -3.129 -5.329 1.00 0.00 H new ATOM 0 HG23 THR A 61 2.441 -2.348 -6.503 1.00 0.00 H new ATOM 900 N SER A 62 -1.173 -2.924 -5.073 1.00 0.00 N ATOM 901 CA SER A 62 -2.176 -3.034 -6.126 1.00 0.00 C ATOM 902 C SER A 62 -2.975 -1.741 -6.253 1.00 0.00 C ATOM 903 O SER A 62 -3.192 -1.239 -7.356 1.00 0.00 O ATOM 904 CB SER A 62 -3.120 -4.204 -5.840 1.00 0.00 C ATOM 905 OG SER A 62 -3.844 -4.570 -7.001 1.00 0.00 O ATOM 0 H SER A 62 -1.555 -2.893 -4.128 1.00 0.00 H new ATOM 0 HA SER A 62 -1.659 -3.215 -7.068 1.00 0.00 H new ATOM 0 HB2 SER A 62 -2.547 -5.059 -5.481 1.00 0.00 H new ATOM 0 HB3 SER A 62 -3.814 -3.929 -5.046 1.00 0.00 H new ATOM 0 HG SER A 62 -4.439 -5.321 -6.793 1.00 0.00 H new ATOM 911 N TRP A 63 -3.409 -1.207 -5.117 1.00 0.00 N ATOM 912 CA TRP A 63 -4.184 0.028 -5.100 1.00 0.00 C ATOM 913 C TRP A 63 -3.576 1.065 -6.038 1.00 0.00 C ATOM 914 O TRP A 63 -4.086 2.182 -6.111 1.00 0.00 O ATOM 915 CB TRP A 63 -4.258 0.589 -3.679 1.00 0.00 C ATOM 916 CG TRP A 63 -4.495 -0.462 -2.637 1.00 0.00 C ATOM 917 CD1 TRP A 63 -5.243 -1.597 -2.773 1.00 0.00 C ATOM 918 CD2 TRP A 63 -3.984 -0.474 -1.300 1.00 0.00 C ATOM 919 NE1 TRP A 63 -5.228 -2.313 -1.601 1.00 0.00 N ATOM 920 CE2 TRP A 63 -4.461 -1.647 -0.682 1.00 0.00 C ATOM 921 CE3 TRP A 63 -3.167 0.390 -0.565 1.00 0.00 C ATOM 922 CZ2 TRP A 63 -4.150 -1.974 0.635 1.00 0.00 C ATOM 923 CZ3 TRP A 63 -2.859 0.064 0.742 1.00 0.00 C ATOM 924 CH2 TRP A 63 -3.348 -1.110 1.331 1.00 0.00 C ATOM 0 H TRP A 63 -3.237 -1.610 -4.196 1.00 0.00 H new ATOM 0 HA TRP A 63 -5.192 -0.201 -5.446 1.00 0.00 H new ATOM 0 HB2 TRP A 63 -3.328 1.111 -3.453 1.00 0.00 H new ATOM 0 HB3 TRP A 63 -5.058 1.327 -3.629 1.00 0.00 H new ATOM 0 HD1 TRP A 63 -5.769 -1.888 -3.670 1.00 0.00 H new ATOM 0 HE1 TRP A 63 -5.710 -3.198 -1.441 1.00 0.00 H new ATOM 0 HE3 TRP A 63 -2.783 1.296 -1.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 -4.528 -2.877 1.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 -2.230 0.725 1.320 1.00 0.00 H new ATOM 0 HH2 TRP A 63 -3.087 -1.338 2.354 1.00 0.00 H new TER 935 TRP A 63 HETATM 936 ZN ZN A 201 -7.562 -3.293 6.460 1.00 0.00 ZN HETATM 937 ZN ZN A 401 -5.537 -17.305 3.263 1.00 0.00 ZN