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 3 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.0638 (180deg=0) USER MOD Single : A 2 SER OG : rot 21:sc= 0.0753 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -4.03! K(o=-4!,f=-1.2) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HE2:sc= -1.85! C(o=-1.8!,f=-4.1!) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0504 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.47 X(o=-1.5,f=-1.4) USER MOD Single : A 31 GLN : amide:sc= -0.0909 K(o=-0.091,f=-2!) USER MOD Single : A 33 HIS : no HD1:sc= -0.0494 X(o=-0.049,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.068 K(o=-0.068,f=-1.6) USER MOD Single : A 35 TYR OH : rot 0:sc= -0.975 USER MOD Single : A 36 GLN : amide:sc= -0.245 K(o=-0.25,f=-2!) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 HIS : no HD1:sc= -0.235 X(o=-0.24,f=0.022) 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 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 MET CE :methyl -144:sc= -0.635 (180deg=-2.39) 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 53:sc= 0.458 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.617 15.669 -6.312 1.00 0.00 N ATOM 2 CA GLY A 1 -19.710 15.097 -7.643 1.00 0.00 C ATOM 3 C GLY A 1 -18.981 13.773 -7.757 1.00 0.00 C ATOM 4 O GLY A 1 -18.140 13.445 -6.920 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.565 15.717 -5.888 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.003 15.074 -5.721 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.216 16.627 -6.373 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.759 14.954 -7.901 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.297 15.799 -8.367 1.00 0.00 H new ATOM 8 N SER A 2 -19.305 13.009 -8.795 1.00 0.00 N ATOM 9 CA SER A 2 -18.679 11.710 -9.013 1.00 0.00 C ATOM 10 C SER A 2 -18.506 11.434 -10.504 1.00 0.00 C ATOM 11 O SER A 2 -19.443 11.588 -11.288 1.00 0.00 O ATOM 12 CB SER A 2 -19.517 10.603 -8.371 1.00 0.00 C ATOM 13 OG SER A 2 -19.231 10.484 -6.988 1.00 0.00 O ATOM 0 H SER A 2 -19.997 13.267 -9.498 1.00 0.00 H new ATOM 0 HA SER A 2 -17.693 11.726 -8.548 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.577 10.818 -8.509 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.316 9.655 -8.870 1.00 0.00 H new ATOM 0 HG SER A 2 -18.832 11.318 -6.664 1.00 0.00 H new ATOM 19 N SER A 3 -17.301 11.024 -10.887 1.00 0.00 N ATOM 20 CA SER A 3 -17.003 10.730 -12.284 1.00 0.00 C ATOM 21 C SER A 3 -17.089 9.231 -12.553 1.00 0.00 C ATOM 22 O SER A 3 -16.839 8.414 -11.668 1.00 0.00 O ATOM 23 CB SER A 3 -15.610 11.246 -12.650 1.00 0.00 C ATOM 24 OG SER A 3 -15.286 10.933 -13.994 1.00 0.00 O ATOM 0 H SER A 3 -16.516 10.888 -10.250 1.00 0.00 H new ATOM 0 HA SER A 3 -17.744 11.236 -12.903 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.569 12.326 -12.505 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.869 10.806 -11.982 1.00 0.00 H new ATOM 0 HG SER A 3 -14.392 11.275 -14.203 1.00 0.00 H new ATOM 30 N GLY A 4 -17.445 8.876 -13.784 1.00 0.00 N ATOM 31 CA GLY A 4 -17.558 7.476 -14.150 1.00 0.00 C ATOM 32 C GLY A 4 -16.270 6.921 -14.723 1.00 0.00 C ATOM 33 O GLY A 4 -16.291 6.159 -15.691 1.00 0.00 O ATOM 0 H GLY A 4 -17.657 9.533 -14.535 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.841 6.896 -13.272 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.358 7.358 -14.881 1.00 0.00 H new ATOM 37 N SER A 5 -15.145 7.303 -14.127 1.00 0.00 N ATOM 38 CA SER A 5 -13.841 6.842 -14.589 1.00 0.00 C ATOM 39 C SER A 5 -13.485 5.499 -13.959 1.00 0.00 C ATOM 40 O SER A 5 -13.827 5.231 -12.807 1.00 0.00 O ATOM 41 CB SER A 5 -12.764 7.876 -14.255 1.00 0.00 C ATOM 42 OG SER A 5 -12.649 8.843 -15.284 1.00 0.00 O ATOM 0 H SER A 5 -15.110 7.930 -13.323 1.00 0.00 H new ATOM 0 HA SER A 5 -13.890 6.715 -15.670 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.008 8.369 -13.314 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.806 7.375 -14.113 1.00 0.00 H new ATOM 0 HG SER A 5 -11.956 9.493 -15.046 1.00 0.00 H new ATOM 48 N SER A 6 -12.796 4.658 -14.723 1.00 0.00 N ATOM 49 CA SER A 6 -12.397 3.340 -14.242 1.00 0.00 C ATOM 50 C SER A 6 -10.947 3.352 -13.768 1.00 0.00 C ATOM 51 O SER A 6 -10.066 3.888 -14.439 1.00 0.00 O ATOM 52 CB SER A 6 -12.576 2.296 -15.346 1.00 0.00 C ATOM 53 OG SER A 6 -11.839 2.646 -16.504 1.00 0.00 O ATOM 0 H SER A 6 -12.502 4.865 -15.678 1.00 0.00 H new ATOM 0 HA SER A 6 -13.035 3.079 -13.398 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.250 1.321 -14.985 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.633 2.206 -15.597 1.00 0.00 H new ATOM 0 HG SER A 6 -11.969 1.962 -17.194 1.00 0.00 H new ATOM 59 N GLY A 7 -10.707 2.756 -12.604 1.00 0.00 N ATOM 60 CA GLY A 7 -9.363 2.708 -12.057 1.00 0.00 C ATOM 61 C GLY A 7 -9.154 3.717 -10.946 1.00 0.00 C ATOM 62 O GLY A 7 -8.199 4.494 -10.974 1.00 0.00 O ATOM 0 H GLY A 7 -11.419 2.305 -12.030 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.164 1.706 -11.676 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.643 2.895 -12.854 1.00 0.00 H new ATOM 66 N VAL A 8 -10.049 3.707 -9.963 1.00 0.00 N ATOM 67 CA VAL A 8 -9.958 4.629 -8.837 1.00 0.00 C ATOM 68 C VAL A 8 -9.071 4.062 -7.734 1.00 0.00 C ATOM 69 O VAL A 8 -9.453 4.043 -6.563 1.00 0.00 O ATOM 70 CB VAL A 8 -11.349 4.940 -8.253 1.00 0.00 C ATOM 71 CG1 VAL A 8 -12.243 5.568 -9.310 1.00 0.00 C ATOM 72 CG2 VAL A 8 -11.983 3.679 -7.686 1.00 0.00 C ATOM 0 H VAL A 8 -10.845 3.071 -9.924 1.00 0.00 H new ATOM 0 HA VAL A 8 -9.517 5.551 -9.217 1.00 0.00 H new ATOM 0 HB VAL A 8 -11.231 5.656 -7.440 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -13.221 5.781 -8.879 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -11.792 6.496 -9.663 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -12.357 4.879 -10.146 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -12.965 3.917 -7.278 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -12.090 2.938 -8.478 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -11.349 3.277 -6.895 1.00 0.00 H new ATOM 82 N PHE A 9 -7.884 3.602 -8.114 1.00 0.00 N ATOM 83 CA PHE A 9 -6.941 3.034 -7.157 1.00 0.00 C ATOM 84 C PHE A 9 -6.064 4.123 -6.546 1.00 0.00 C ATOM 85 O PHE A 9 -4.983 3.846 -6.025 1.00 0.00 O ATOM 86 CB PHE A 9 -6.065 1.980 -7.837 1.00 0.00 C ATOM 87 CG PHE A 9 -6.850 0.883 -8.498 1.00 0.00 C ATOM 88 CD1 PHE A 9 -7.386 -0.152 -7.748 1.00 0.00 C ATOM 89 CD2 PHE A 9 -7.054 0.888 -9.868 1.00 0.00 C ATOM 90 CE1 PHE A 9 -8.108 -1.163 -8.354 1.00 0.00 C ATOM 91 CE2 PHE A 9 -7.776 -0.120 -10.480 1.00 0.00 C ATOM 92 CZ PHE A 9 -8.304 -1.146 -9.721 1.00 0.00 C ATOM 0 H PHE A 9 -7.552 3.611 -9.078 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.512 2.561 -6.358 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.438 2.467 -8.583 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -5.397 1.542 -7.096 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -7.238 -0.169 -6.678 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.644 1.689 -10.465 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -8.518 -1.965 -7.759 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.927 -0.105 -11.549 1.00 0.00 H new ATOM 0 HZ PHE A 9 -8.869 -1.934 -10.196 1.00 0.00 H new ATOM 102 N HIS A 10 -6.538 5.364 -6.614 1.00 0.00 N ATOM 103 CA HIS A 10 -5.798 6.495 -6.067 1.00 0.00 C ATOM 104 C HIS A 10 -5.765 6.438 -4.543 1.00 0.00 C ATOM 105 O HIS A 10 -4.703 6.437 -3.920 1.00 0.00 O ATOM 106 CB HIS A 10 -6.425 7.812 -6.527 1.00 0.00 C ATOM 107 CG HIS A 10 -6.203 8.946 -5.574 1.00 0.00 C ATOM 108 ND1 HIS A 10 -5.350 9.996 -5.841 1.00 0.00 N ATOM 109 CD2 HIS A 10 -6.729 9.192 -4.352 1.00 0.00 C ATOM 110 CE1 HIS A 10 -5.360 10.838 -4.822 1.00 0.00 C ATOM 111 NE2 HIS A 10 -6.189 10.373 -3.906 1.00 0.00 N ATOM 0 H HIS A 10 -7.430 5.611 -7.042 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.774 6.440 -6.436 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.014 8.080 -7.500 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.497 7.667 -6.663 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.441 8.574 -3.825 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.787 11.751 -4.751 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.395 10.819 -3.012 1.00 0.00 H new ATOM 119 N PRO A 11 -6.955 6.390 -3.927 1.00 0.00 N ATOM 120 CA PRO A 11 -7.090 6.332 -2.468 1.00 0.00 C ATOM 121 C PRO A 11 -6.630 4.996 -1.896 1.00 0.00 C ATOM 122 O PRO A 11 -6.082 4.158 -2.613 1.00 0.00 O ATOM 123 CB PRO A 11 -8.592 6.522 -2.242 1.00 0.00 C ATOM 124 CG PRO A 11 -9.227 6.049 -3.504 1.00 0.00 C ATOM 125 CD PRO A 11 -8.262 6.388 -4.606 1.00 0.00 C ATOM 0 HA PRO A 11 -6.473 7.081 -1.972 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.939 5.946 -1.384 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.834 7.566 -2.044 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.416 4.976 -3.467 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -10.189 6.537 -3.664 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.296 5.653 -5.410 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -8.485 7.358 -5.051 1.00 0.00 H new ATOM 133 N VAL A 12 -6.856 4.802 -0.601 1.00 0.00 N ATOM 134 CA VAL A 12 -6.465 3.567 0.067 1.00 0.00 C ATOM 135 C VAL A 12 -7.654 2.925 0.775 1.00 0.00 C ATOM 136 O VAL A 12 -7.992 3.295 1.899 1.00 0.00 O ATOM 137 CB VAL A 12 -5.343 3.813 1.093 1.00 0.00 C ATOM 138 CG1 VAL A 12 -4.978 2.520 1.806 1.00 0.00 C ATOM 139 CG2 VAL A 12 -4.125 4.420 0.414 1.00 0.00 C ATOM 0 H VAL A 12 -7.308 5.485 0.007 1.00 0.00 H new ATOM 0 HA VAL A 12 -6.098 2.892 -0.706 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.705 4.521 1.839 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.184 2.714 2.527 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.854 2.132 2.326 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.635 1.787 1.076 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.342 4.587 1.153 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.759 3.739 -0.354 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.400 5.370 -0.045 1.00 0.00 H new ATOM 149 N GLU A 13 -8.283 1.962 0.109 1.00 0.00 N ATOM 150 CA GLU A 13 -9.435 1.270 0.675 1.00 0.00 C ATOM 151 C GLU A 13 -9.166 -0.228 0.791 1.00 0.00 C ATOM 152 O GLU A 13 -8.944 -0.910 -0.210 1.00 0.00 O ATOM 153 CB GLU A 13 -10.677 1.511 -0.186 1.00 0.00 C ATOM 154 CG GLU A 13 -11.270 2.900 -0.022 1.00 0.00 C ATOM 155 CD GLU A 13 -12.165 3.292 -1.182 1.00 0.00 C ATOM 156 OE1 GLU A 13 -11.693 3.245 -2.337 1.00 0.00 O ATOM 157 OE2 GLU A 13 -13.337 3.647 -0.934 1.00 0.00 O ATOM 0 H GLU A 13 -8.015 1.644 -0.822 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.612 1.669 1.674 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.418 1.357 -1.234 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.434 0.769 0.068 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.843 2.939 0.904 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -10.463 3.627 0.072 1.00 0.00 H new ATOM 164 N CYS A 14 -9.188 -0.733 2.020 1.00 0.00 N ATOM 165 CA CYS A 14 -8.946 -2.149 2.269 1.00 0.00 C ATOM 166 C CYS A 14 -10.000 -3.011 1.580 1.00 0.00 C ATOM 167 O CYS A 14 -10.891 -2.497 0.904 1.00 0.00 O ATOM 168 CB CYS A 14 -8.945 -2.430 3.773 1.00 0.00 C ATOM 169 SG CYS A 14 -7.870 -3.815 4.270 1.00 0.00 S ATOM 0 H CYS A 14 -9.371 -0.183 2.859 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.969 -2.403 1.857 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.627 -1.530 4.300 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.965 -2.643 4.093 1.00 0.00 H new ATOM 174 N SER A 15 -9.890 -4.324 1.756 1.00 0.00 N ATOM 175 CA SER A 15 -10.831 -5.257 1.148 1.00 0.00 C ATOM 176 C SER A 15 -11.986 -5.560 2.098 1.00 0.00 C ATOM 177 O SER A 15 -13.112 -5.804 1.666 1.00 0.00 O ATOM 178 CB SER A 15 -10.118 -6.555 0.764 1.00 0.00 C ATOM 179 OG SER A 15 -10.915 -7.336 -0.109 1.00 0.00 O ATOM 0 H SER A 15 -9.159 -4.765 2.314 1.00 0.00 H new ATOM 0 HA SER A 15 -11.235 -4.793 0.249 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.167 -6.323 0.284 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.890 -7.128 1.663 1.00 0.00 H new ATOM 0 HG SER A 15 -10.436 -8.159 -0.341 1.00 0.00 H new ATOM 185 N TYR A 16 -11.696 -5.544 3.394 1.00 0.00 N ATOM 186 CA TYR A 16 -12.709 -5.819 4.407 1.00 0.00 C ATOM 187 C TYR A 16 -12.996 -4.576 5.243 1.00 0.00 C ATOM 188 O TYR A 16 -14.058 -3.965 5.125 1.00 0.00 O ATOM 189 CB TYR A 16 -12.255 -6.964 5.314 1.00 0.00 C ATOM 190 CG TYR A 16 -13.301 -7.393 6.318 1.00 0.00 C ATOM 191 CD1 TYR A 16 -13.704 -6.540 7.338 1.00 0.00 C ATOM 192 CD2 TYR A 16 -13.888 -8.650 6.245 1.00 0.00 C ATOM 193 CE1 TYR A 16 -14.659 -6.928 8.258 1.00 0.00 C ATOM 194 CE2 TYR A 16 -14.845 -9.046 7.159 1.00 0.00 C ATOM 195 CZ TYR A 16 -15.227 -8.182 8.164 1.00 0.00 C ATOM 196 OH TYR A 16 -16.180 -8.572 9.077 1.00 0.00 O ATOM 0 H TYR A 16 -10.769 -5.344 3.768 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.627 -6.110 3.896 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.984 -7.820 4.696 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.355 -6.658 5.848 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -13.263 -5.557 7.413 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.591 -9.329 5.460 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.959 -6.254 9.046 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -15.292 -10.027 7.087 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.479 -9.482 8.869 1.00 0.00 H new ATOM 206 N CYS A 17 -12.039 -4.206 6.088 1.00 0.00 N ATOM 207 CA CYS A 17 -12.186 -3.035 6.945 1.00 0.00 C ATOM 208 C CYS A 17 -12.393 -1.774 6.112 1.00 0.00 C ATOM 209 O CYS A 17 -12.774 -0.726 6.635 1.00 0.00 O ATOM 210 CB CYS A 17 -10.955 -2.874 7.839 1.00 0.00 C ATOM 211 SG CYS A 17 -9.565 -2.008 7.040 1.00 0.00 S ATOM 0 H CYS A 17 -11.153 -4.700 6.198 1.00 0.00 H new ATOM 0 HA CYS A 17 -13.065 -3.182 7.572 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.241 -2.328 8.738 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.619 -3.861 8.158 1.00 0.00 H new ATOM 216 N HIS A 18 -12.138 -1.882 4.812 1.00 0.00 N ATOM 217 CA HIS A 18 -12.297 -0.750 3.905 1.00 0.00 C ATOM 218 C HIS A 18 -11.850 0.547 4.572 1.00 0.00 C ATOM 219 O HIS A 18 -12.591 1.531 4.597 1.00 0.00 O ATOM 220 CB HIS A 18 -13.753 -0.631 3.454 1.00 0.00 C ATOM 221 CG HIS A 18 -14.245 -1.825 2.695 1.00 0.00 C ATOM 222 ND1 HIS A 18 -15.128 -2.741 3.224 1.00 0.00 N ATOM 223 CD2 HIS A 18 -13.973 -2.248 1.439 1.00 0.00 C ATOM 224 CE1 HIS A 18 -15.377 -3.678 2.327 1.00 0.00 C ATOM 225 NE2 HIS A 18 -14.688 -3.402 1.234 1.00 0.00 N ATOM 0 H HIS A 18 -11.821 -2.741 4.363 1.00 0.00 H new ATOM 0 HA HIS A 18 -11.668 -0.924 3.032 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -14.385 -0.482 4.330 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -13.860 0.256 2.829 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -15.527 -2.702 4.162 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -13.316 -1.767 0.730 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -16.032 -4.526 2.464 1.00 0.00 H new ATOM 233 N SER A 19 -10.636 0.542 5.113 1.00 0.00 N ATOM 234 CA SER A 19 -10.093 1.717 5.785 1.00 0.00 C ATOM 235 C SER A 19 -10.064 2.916 4.842 1.00 0.00 C ATOM 236 O SER A 19 -10.359 2.792 3.654 1.00 0.00 O ATOM 237 CB SER A 19 -8.684 1.427 6.304 1.00 0.00 C ATOM 238 OG SER A 19 -8.249 2.443 7.192 1.00 0.00 O ATOM 0 H SER A 19 -10.010 -0.263 5.099 1.00 0.00 H new ATOM 0 HA SER A 19 -10.741 1.956 6.628 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.672 0.464 6.814 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.992 1.352 5.465 1.00 0.00 H new ATOM 0 HG SER A 19 -7.346 2.234 7.511 1.00 0.00 H new ATOM 244 N GLU A 20 -9.705 4.077 5.383 1.00 0.00 N ATOM 245 CA GLU A 20 -9.638 5.299 4.590 1.00 0.00 C ATOM 246 C GLU A 20 -8.264 5.953 4.714 1.00 0.00 C ATOM 247 O GLU A 20 -7.707 6.443 3.732 1.00 0.00 O ATOM 248 CB GLU A 20 -10.724 6.281 5.034 1.00 0.00 C ATOM 249 CG GLU A 20 -10.657 6.637 6.509 1.00 0.00 C ATOM 250 CD GLU A 20 -10.978 5.459 7.409 1.00 0.00 C ATOM 251 OE1 GLU A 20 -11.985 4.769 7.147 1.00 0.00 O ATOM 252 OE2 GLU A 20 -10.220 5.227 8.374 1.00 0.00 O ATOM 0 H GLU A 20 -9.457 4.196 6.365 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.803 5.034 3.546 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -10.639 7.194 4.444 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.702 5.851 4.817 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -9.659 7.008 6.744 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.356 7.448 6.715 1.00 0.00 H new ATOM 259 N SER A 21 -7.724 5.956 5.929 1.00 0.00 N ATOM 260 CA SER A 21 -6.418 6.553 6.183 1.00 0.00 C ATOM 261 C SER A 21 -5.408 6.120 5.125 1.00 0.00 C ATOM 262 O SER A 21 -5.433 4.983 4.656 1.00 0.00 O ATOM 263 CB SER A 21 -5.917 6.161 7.574 1.00 0.00 C ATOM 264 OG SER A 21 -4.893 7.037 8.013 1.00 0.00 O ATOM 0 H SER A 21 -8.171 5.552 6.752 1.00 0.00 H new ATOM 0 HA SER A 21 -6.525 7.637 6.135 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.746 6.182 8.282 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.541 5.138 7.554 1.00 0.00 H new ATOM 0 HG SER A 21 -4.591 6.766 8.905 1.00 0.00 H new ATOM 270 N MET A 22 -4.519 7.037 4.754 1.00 0.00 N ATOM 271 CA MET A 22 -3.499 6.750 3.753 1.00 0.00 C ATOM 272 C MET A 22 -2.568 5.639 4.228 1.00 0.00 C ATOM 273 O MET A 22 -1.563 5.900 4.889 1.00 0.00 O ATOM 274 CB MET A 22 -2.691 8.011 3.441 1.00 0.00 C ATOM 275 CG MET A 22 -1.867 7.906 2.168 1.00 0.00 C ATOM 276 SD MET A 22 -1.355 9.516 1.538 1.00 0.00 S ATOM 277 CE MET A 22 -2.435 9.684 0.119 1.00 0.00 C ATOM 0 H MET A 22 -4.485 7.984 5.132 1.00 0.00 H new ATOM 0 HA MET A 22 -4.001 6.415 2.845 1.00 0.00 H new ATOM 0 HB2 MET A 22 -3.373 8.857 3.354 1.00 0.00 H new ATOM 0 HB3 MET A 22 -2.026 8.223 4.278 1.00 0.00 H new ATOM 0 HG2 MET A 22 -0.983 7.298 2.361 1.00 0.00 H new ATOM 0 HG3 MET A 22 -2.449 7.390 1.405 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.238 10.634 -0.378 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.251 8.865 -0.577 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.474 9.655 0.447 1.00 0.00 H new ATOM 287 N MET A 23 -2.908 4.401 3.887 1.00 0.00 N ATOM 288 CA MET A 23 -2.101 3.251 4.279 1.00 0.00 C ATOM 289 C MET A 23 -1.708 2.422 3.060 1.00 0.00 C ATOM 290 O MET A 23 -2.389 1.461 2.706 1.00 0.00 O ATOM 291 CB MET A 23 -2.866 2.381 5.278 1.00 0.00 C ATOM 292 CG MET A 23 -3.067 3.042 6.631 1.00 0.00 C ATOM 293 SD MET A 23 -3.702 1.901 7.874 1.00 0.00 S ATOM 294 CE MET A 23 -2.438 2.037 9.136 1.00 0.00 C ATOM 0 H MET A 23 -3.737 4.168 3.340 1.00 0.00 H new ATOM 0 HA MET A 23 -1.192 3.621 4.753 1.00 0.00 H new ATOM 0 HB2 MET A 23 -3.840 2.130 4.857 1.00 0.00 H new ATOM 0 HB3 MET A 23 -2.328 1.443 5.417 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.118 3.455 6.974 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.758 3.878 6.524 1.00 0.00 H new ATOM 0 HE1 MET A 23 -2.689 1.387 9.974 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.476 1.738 8.721 1.00 0.00 H new ATOM 0 HE3 MET A 23 -2.379 3.069 9.482 1.00 0.00 H new ATOM 304 N GLY A 24 -0.605 2.802 2.422 1.00 0.00 N ATOM 305 CA GLY A 24 -0.141 2.083 1.250 1.00 0.00 C ATOM 306 C GLY A 24 0.510 0.760 1.602 1.00 0.00 C ATOM 307 O GLY A 24 1.660 0.510 1.237 1.00 0.00 O ATOM 0 H GLY A 24 -0.025 3.595 2.696 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -0.982 1.904 0.581 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.572 2.702 0.706 1.00 0.00 H new ATOM 311 N PHE A 25 -0.224 -0.089 2.313 1.00 0.00 N ATOM 312 CA PHE A 25 0.291 -1.393 2.716 1.00 0.00 C ATOM 313 C PHE A 25 -0.674 -2.506 2.316 1.00 0.00 C ATOM 314 O PHE A 25 -1.584 -2.853 3.068 1.00 0.00 O ATOM 315 CB PHE A 25 0.527 -1.426 4.228 1.00 0.00 C ATOM 316 CG PHE A 25 1.241 -0.212 4.750 1.00 0.00 C ATOM 317 CD1 PHE A 25 0.568 0.989 4.909 1.00 0.00 C ATOM 318 CD2 PHE A 25 2.584 -0.272 5.082 1.00 0.00 C ATOM 319 CE1 PHE A 25 1.222 2.107 5.388 1.00 0.00 C ATOM 320 CE2 PHE A 25 3.244 0.844 5.562 1.00 0.00 C ATOM 321 CZ PHE A 25 2.562 2.034 5.717 1.00 0.00 C ATOM 0 H PHE A 25 -1.177 0.102 2.622 1.00 0.00 H new ATOM 0 HA PHE A 25 1.239 -1.556 2.203 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.433 -1.519 4.736 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.107 -2.314 4.478 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.480 1.051 4.655 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.122 -1.201 4.965 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.687 3.038 5.505 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.292 0.785 5.815 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.075 2.906 6.095 1.00 0.00 H new ATOM 331 N ARG A 26 -0.467 -3.060 1.126 1.00 0.00 N ATOM 332 CA ARG A 26 -1.318 -4.132 0.624 1.00 0.00 C ATOM 333 C ARG A 26 -0.760 -5.497 1.014 1.00 0.00 C ATOM 334 O ARG A 26 0.291 -5.912 0.524 1.00 0.00 O ATOM 335 CB ARG A 26 -1.450 -4.038 -0.897 1.00 0.00 C ATOM 336 CG ARG A 26 -2.333 -5.117 -1.500 1.00 0.00 C ATOM 337 CD ARG A 26 -3.800 -4.885 -1.172 1.00 0.00 C ATOM 338 NE ARG A 26 -4.284 -3.612 -1.700 1.00 0.00 N ATOM 339 CZ ARG A 26 -4.618 -3.424 -2.971 1.00 0.00 C ATOM 340 NH1 ARG A 26 -4.522 -4.420 -3.840 1.00 0.00 N ATOM 341 NH2 ARG A 26 -5.051 -2.236 -3.375 1.00 0.00 N ATOM 0 H ARG A 26 0.283 -2.784 0.492 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.304 -4.020 1.075 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.856 -3.061 -1.158 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.458 -4.101 -1.344 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.199 -5.135 -2.582 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.025 -6.093 -1.124 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.397 -5.699 -1.584 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.937 -4.905 -0.091 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.370 -2.825 -1.057 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.191 -5.335 -3.533 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.779 -4.272 -4.816 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.127 -1.467 -2.709 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.308 -2.092 -4.352 1.00 0.00 H new ATOM 355 N TYR A 27 -1.469 -6.190 1.897 1.00 0.00 N ATOM 356 CA TYR A 27 -1.043 -7.507 2.355 1.00 0.00 C ATOM 357 C TYR A 27 -1.939 -8.600 1.780 1.00 0.00 C ATOM 358 O TYR A 27 -3.070 -8.791 2.229 1.00 0.00 O ATOM 359 CB TYR A 27 -1.059 -7.570 3.883 1.00 0.00 C ATOM 360 CG TYR A 27 -0.069 -6.633 4.538 1.00 0.00 C ATOM 361 CD1 TYR A 27 1.299 -6.843 4.418 1.00 0.00 C ATOM 362 CD2 TYR A 27 -0.502 -5.540 5.278 1.00 0.00 C ATOM 363 CE1 TYR A 27 2.208 -5.991 5.015 1.00 0.00 C ATOM 364 CE2 TYR A 27 0.399 -4.681 5.877 1.00 0.00 C ATOM 365 CZ TYR A 27 1.753 -4.911 5.743 1.00 0.00 C ATOM 366 OH TYR A 27 2.654 -4.059 6.340 1.00 0.00 O ATOM 0 H TYR A 27 -2.342 -5.862 2.310 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.025 -7.674 2.003 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.062 -7.331 4.238 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.844 -8.591 4.198 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.658 -7.687 3.848 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.561 -5.359 5.387 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.268 -6.169 4.912 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.046 -3.834 6.447 1.00 0.00 H new ATOM 0 HH TYR A 27 2.170 -3.350 6.813 1.00 0.00 H new ATOM 376 N ARG A 28 -1.425 -9.316 0.786 1.00 0.00 N ATOM 377 CA ARG A 28 -2.178 -10.390 0.148 1.00 0.00 C ATOM 378 C ARG A 28 -1.772 -11.748 0.714 1.00 0.00 C ATOM 379 O ARG A 28 -0.598 -12.118 0.686 1.00 0.00 O ATOM 380 CB ARG A 28 -1.956 -10.368 -1.365 1.00 0.00 C ATOM 381 CG ARG A 28 -2.908 -11.270 -2.133 1.00 0.00 C ATOM 382 CD ARG A 28 -2.429 -11.501 -3.558 1.00 0.00 C ATOM 383 NE ARG A 28 -1.518 -12.639 -3.651 1.00 0.00 N ATOM 384 CZ ARG A 28 -1.302 -13.317 -4.772 1.00 0.00 C ATOM 385 NH1 ARG A 28 -1.928 -12.975 -5.889 1.00 0.00 N ATOM 386 NH2 ARG A 28 -0.457 -14.341 -4.777 1.00 0.00 N ATOM 0 H ARG A 28 -0.490 -9.172 0.404 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.236 -10.231 0.355 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.068 -9.345 -1.725 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.931 -10.671 -1.578 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.999 -12.227 -1.619 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.901 -10.822 -2.150 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.289 -11.671 -4.206 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.927 -10.604 -3.922 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.021 -12.929 -2.809 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.578 -12.189 -5.889 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.760 -13.498 -6.748 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.027 -14.607 -3.919 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.292 -14.861 -5.638 1.00 0.00 H new ATOM 400 N CYS A 29 -2.751 -12.485 1.227 1.00 0.00 N ATOM 401 CA CYS A 29 -2.497 -13.802 1.800 1.00 0.00 C ATOM 402 C CYS A 29 -1.572 -14.617 0.901 1.00 0.00 C ATOM 403 O CYS A 29 -1.397 -14.301 -0.276 1.00 0.00 O ATOM 404 CB CYS A 29 -3.814 -14.552 2.010 1.00 0.00 C ATOM 405 SG CYS A 29 -3.611 -16.335 2.326 1.00 0.00 S ATOM 0 H CYS A 29 -3.728 -12.193 1.258 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.008 -13.663 2.764 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.346 -14.103 2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.440 -14.419 1.128 1.00 0.00 H new ATOM 410 N GLN A 30 -0.984 -15.667 1.464 1.00 0.00 N ATOM 411 CA GLN A 30 -0.077 -16.528 0.713 1.00 0.00 C ATOM 412 C GLN A 30 -0.834 -17.330 -0.340 1.00 0.00 C ATOM 413 O GLN A 30 -0.756 -17.035 -1.532 1.00 0.00 O ATOM 414 CB GLN A 30 0.662 -17.476 1.660 1.00 0.00 C ATOM 415 CG GLN A 30 1.698 -16.782 2.530 1.00 0.00 C ATOM 416 CD GLN A 30 2.797 -17.720 2.989 1.00 0.00 C ATOM 417 OE1 GLN A 30 2.528 -18.819 3.474 1.00 0.00 O ATOM 418 NE2 GLN A 30 4.044 -17.290 2.837 1.00 0.00 N ATOM 0 H GLN A 30 -1.119 -15.942 2.437 1.00 0.00 H new ATOM 0 HA GLN A 30 0.650 -15.893 0.206 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.065 -17.974 2.302 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.154 -18.252 1.073 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.140 -15.956 1.973 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.205 -16.352 3.402 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.221 -16.372 2.430 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.825 -17.878 3.127 1.00 0.00 H new ATOM 427 N GLN A 31 -1.565 -18.345 0.109 1.00 0.00 N ATOM 428 CA GLN A 31 -2.336 -19.190 -0.796 1.00 0.00 C ATOM 429 C GLN A 31 -3.830 -18.925 -0.648 1.00 0.00 C ATOM 430 O GLN A 31 -4.455 -19.354 0.323 1.00 0.00 O ATOM 431 CB GLN A 31 -2.038 -20.666 -0.526 1.00 0.00 C ATOM 432 CG GLN A 31 -2.426 -21.584 -1.674 1.00 0.00 C ATOM 433 CD GLN A 31 -2.584 -23.027 -1.239 1.00 0.00 C ATOM 434 OE1 GLN A 31 -2.630 -23.327 -0.045 1.00 0.00 O ATOM 435 NE2 GLN A 31 -2.669 -23.932 -2.207 1.00 0.00 N ATOM 0 H GLN A 31 -1.640 -18.602 1.093 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.043 -18.948 -1.818 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.973 -20.782 -0.323 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.570 -20.977 0.373 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -3.361 -21.236 -2.112 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.667 -21.525 -2.454 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -2.626 -23.640 -3.183 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -2.777 -24.919 -1.974 1.00 0.00 H new ATOM 444 N CYS A 32 -4.399 -18.214 -1.616 1.00 0.00 N ATOM 445 CA CYS A 32 -5.820 -17.891 -1.595 1.00 0.00 C ATOM 446 C CYS A 32 -6.240 -17.198 -2.888 1.00 0.00 C ATOM 447 O CYS A 32 -5.410 -16.628 -3.598 1.00 0.00 O ATOM 448 CB CYS A 32 -6.143 -16.996 -0.396 1.00 0.00 C ATOM 449 SG CYS A 32 -6.650 -17.908 1.097 1.00 0.00 S ATOM 0 H CYS A 32 -3.896 -17.850 -2.426 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.378 -18.823 -1.506 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.266 -16.393 -0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.939 -16.306 -0.675 1.00 0.00 H new ATOM 454 N HIS A 33 -7.534 -17.250 -3.187 1.00 0.00 N ATOM 455 CA HIS A 33 -8.065 -16.627 -4.395 1.00 0.00 C ATOM 456 C HIS A 33 -7.983 -15.106 -4.302 1.00 0.00 C ATOM 457 O HIS A 33 -7.167 -14.478 -4.976 1.00 0.00 O ATOM 458 CB HIS A 33 -9.515 -17.058 -4.621 1.00 0.00 C ATOM 459 CG HIS A 33 -9.648 -18.446 -5.169 1.00 0.00 C ATOM 460 ND1 HIS A 33 -10.542 -19.369 -4.670 1.00 0.00 N ATOM 461 CD2 HIS A 33 -8.995 -19.065 -6.181 1.00 0.00 C ATOM 462 CE1 HIS A 33 -10.433 -20.496 -5.350 1.00 0.00 C ATOM 463 NE2 HIS A 33 -9.501 -20.338 -6.272 1.00 0.00 N ATOM 0 H HIS A 33 -8.234 -17.717 -2.610 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.460 -16.955 -5.240 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.056 -16.996 -3.677 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -9.991 -16.358 -5.308 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -8.221 -18.637 -6.801 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -11.008 -21.394 -5.181 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -9.205 -21.047 -6.943 1.00 0.00 H new ATOM 471 N ASN A 34 -8.833 -14.522 -3.465 1.00 0.00 N ATOM 472 CA ASN A 34 -8.857 -13.075 -3.286 1.00 0.00 C ATOM 473 C ASN A 34 -8.935 -12.711 -1.806 1.00 0.00 C ATOM 474 O ASN A 34 -10.021 -12.512 -1.261 1.00 0.00 O ATOM 475 CB ASN A 34 -10.045 -12.467 -4.035 1.00 0.00 C ATOM 476 CG ASN A 34 -10.015 -12.781 -5.518 1.00 0.00 C ATOM 477 OD1 ASN A 34 -10.299 -13.905 -5.932 1.00 0.00 O ATOM 478 ND2 ASN A 34 -9.669 -11.786 -6.327 1.00 0.00 N ATOM 0 H ASN A 34 -9.515 -15.028 -2.900 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.932 -12.668 -3.694 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.973 -12.844 -3.605 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.045 -11.386 -3.895 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.631 -11.938 -7.335 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.442 -10.870 -5.940 1.00 0.00 H new ATOM 485 N TYR A 35 -7.776 -12.626 -1.162 1.00 0.00 N ATOM 486 CA TYR A 35 -7.713 -12.288 0.255 1.00 0.00 C ATOM 487 C TYR A 35 -6.652 -11.222 0.514 1.00 0.00 C ATOM 488 O TYR A 35 -5.457 -11.516 0.542 1.00 0.00 O ATOM 489 CB TYR A 35 -7.411 -13.536 1.086 1.00 0.00 C ATOM 490 CG TYR A 35 -8.024 -13.507 2.467 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.358 -13.842 2.665 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.269 -13.144 3.576 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.922 -13.815 3.925 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.824 -13.117 4.841 1.00 0.00 C ATOM 495 CZ TYR A 35 -9.151 -13.452 5.010 1.00 0.00 C ATOM 496 OH TYR A 35 -9.709 -13.426 6.268 1.00 0.00 O ATOM 0 H TYR A 35 -6.868 -12.786 -1.598 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.683 -11.889 0.551 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.777 -14.414 0.554 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.331 -13.647 1.179 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.964 -14.129 1.818 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -6.230 -12.878 3.447 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.961 -14.077 4.060 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -7.222 -12.835 5.692 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.651 -13.691 6.214 1.00 0.00 H new ATOM 506 N GLN A 36 -7.098 -9.985 0.703 1.00 0.00 N ATOM 507 CA GLN A 36 -6.188 -8.875 0.959 1.00 0.00 C ATOM 508 C GLN A 36 -6.542 -8.171 2.265 1.00 0.00 C ATOM 509 O GLN A 36 -7.713 -8.084 2.637 1.00 0.00 O ATOM 510 CB GLN A 36 -6.227 -7.878 -0.199 1.00 0.00 C ATOM 511 CG GLN A 36 -5.385 -8.298 -1.393 1.00 0.00 C ATOM 512 CD GLN A 36 -5.903 -7.732 -2.701 1.00 0.00 C ATOM 513 OE1 GLN A 36 -6.893 -7.001 -2.725 1.00 0.00 O ATOM 514 NE2 GLN A 36 -5.233 -8.068 -3.798 1.00 0.00 N ATOM 0 H GLN A 36 -8.084 -9.726 0.684 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.179 -9.278 1.047 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.260 -7.749 -0.521 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.880 -6.908 0.156 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.357 -7.969 -1.241 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.366 -9.386 -1.455 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.417 -8.677 -3.731 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.534 -7.717 -4.707 1.00 0.00 H new ATOM 523 N LEU A 37 -5.525 -7.669 2.956 1.00 0.00 N ATOM 524 CA LEU A 37 -5.729 -6.972 4.221 1.00 0.00 C ATOM 525 C LEU A 37 -4.660 -5.905 4.433 1.00 0.00 C ATOM 526 O LEU A 37 -3.639 -5.888 3.745 1.00 0.00 O ATOM 527 CB LEU A 37 -5.710 -7.967 5.383 1.00 0.00 C ATOM 528 CG LEU A 37 -6.811 -9.028 5.376 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.606 -10.018 6.512 1.00 0.00 C ATOM 530 CD2 LEU A 37 -8.182 -8.375 5.475 1.00 0.00 C ATOM 0 H LEU A 37 -4.550 -7.732 2.662 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.702 -6.483 4.185 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.745 -8.474 5.386 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.779 -7.407 6.316 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.758 -9.573 4.433 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.399 -10.765 6.491 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.640 -10.510 6.396 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.631 -9.489 7.465 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.953 -9.145 5.469 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.247 -7.804 6.401 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.329 -7.707 4.626 1.00 0.00 H new ATOM 542 N CYS A 38 -4.900 -5.016 5.391 1.00 0.00 N ATOM 543 CA CYS A 38 -3.959 -3.946 5.696 1.00 0.00 C ATOM 544 C CYS A 38 -3.223 -4.225 7.004 1.00 0.00 C ATOM 545 O CYS A 38 -3.496 -5.216 7.680 1.00 0.00 O ATOM 546 CB CYS A 38 -4.689 -2.605 5.786 1.00 0.00 C ATOM 547 SG CYS A 38 -5.869 -2.492 7.169 1.00 0.00 S ATOM 0 H CYS A 38 -5.740 -5.016 5.970 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.227 -3.900 4.889 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.952 -1.808 5.885 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.223 -2.431 4.852 1.00 0.00 H new ATOM 552 N GLN A 39 -2.290 -3.344 7.351 1.00 0.00 N ATOM 553 CA GLN A 39 -1.515 -3.497 8.577 1.00 0.00 C ATOM 554 C GLN A 39 -2.426 -3.800 9.762 1.00 0.00 C ATOM 555 O GLN A 39 -2.202 -4.760 10.500 1.00 0.00 O ATOM 556 CB GLN A 39 -0.704 -2.230 8.853 1.00 0.00 C ATOM 557 CG GLN A 39 0.432 -2.438 9.841 1.00 0.00 C ATOM 558 CD GLN A 39 0.935 -1.137 10.436 1.00 0.00 C ATOM 559 OE1 GLN A 39 1.981 -0.623 10.039 1.00 0.00 O ATOM 560 NE2 GLN A 39 0.190 -0.597 11.393 1.00 0.00 N ATOM 0 H GLN A 39 -2.053 -2.518 6.801 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.832 -4.336 8.444 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.294 -1.859 7.914 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.371 -1.458 9.236 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.095 -3.094 10.644 1.00 0.00 H new ATOM 0 HG3 GLN A 39 1.256 -2.946 9.340 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.670 -1.058 11.691 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.477 0.279 11.830 1.00 0.00 H new ATOM 569 N ASP A 40 -3.453 -2.976 9.939 1.00 0.00 N ATOM 570 CA ASP A 40 -4.398 -3.156 11.035 1.00 0.00 C ATOM 571 C ASP A 40 -5.051 -4.533 10.968 1.00 0.00 C ATOM 572 O ASP A 40 -4.913 -5.343 11.885 1.00 0.00 O ATOM 573 CB ASP A 40 -5.471 -2.067 10.996 1.00 0.00 C ATOM 574 CG ASP A 40 -6.696 -2.431 11.811 1.00 0.00 C ATOM 575 OD1 ASP A 40 -7.363 -3.428 11.464 1.00 0.00 O ATOM 576 OD2 ASP A 40 -6.988 -1.719 12.794 1.00 0.00 O ATOM 0 H ASP A 40 -3.652 -2.177 9.337 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.848 -3.079 11.973 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.052 -1.134 11.373 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.766 -1.889 9.962 1.00 0.00 H new ATOM 581 N CYS A 41 -5.764 -4.792 9.877 1.00 0.00 N ATOM 582 CA CYS A 41 -6.440 -6.070 9.690 1.00 0.00 C ATOM 583 C CYS A 41 -5.554 -7.226 10.144 1.00 0.00 C ATOM 584 O CYS A 41 -5.993 -8.104 10.888 1.00 0.00 O ATOM 585 CB CYS A 41 -6.827 -6.256 8.221 1.00 0.00 C ATOM 586 SG CYS A 41 -8.348 -5.378 7.736 1.00 0.00 S ATOM 0 H CYS A 41 -5.889 -4.133 9.108 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.344 -6.067 10.300 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.005 -5.911 7.593 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.955 -7.320 8.022 1.00 0.00 H new ATOM 591 N PHE A 42 -4.305 -7.220 9.691 1.00 0.00 N ATOM 592 CA PHE A 42 -3.356 -8.268 10.050 1.00 0.00 C ATOM 593 C PHE A 42 -3.085 -8.265 11.552 1.00 0.00 C ATOM 594 O PHE A 42 -3.315 -9.262 12.236 1.00 0.00 O ATOM 595 CB PHE A 42 -2.045 -8.082 9.283 1.00 0.00 C ATOM 596 CG PHE A 42 -1.205 -9.326 9.224 1.00 0.00 C ATOM 597 CD1 PHE A 42 -1.752 -10.529 8.810 1.00 0.00 C ATOM 598 CD2 PHE A 42 0.133 -9.291 9.582 1.00 0.00 C ATOM 599 CE1 PHE A 42 -0.981 -11.675 8.756 1.00 0.00 C ATOM 600 CE2 PHE A 42 0.910 -10.434 9.529 1.00 0.00 C ATOM 601 CZ PHE A 42 0.352 -11.627 9.114 1.00 0.00 C ATOM 0 H PHE A 42 -3.926 -6.501 9.075 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.794 -9.229 9.780 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.270 -7.756 8.267 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.468 -7.285 9.753 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.793 -10.572 8.526 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.574 -8.360 9.906 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.421 -12.607 8.434 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.952 -10.394 9.812 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.957 -12.521 9.069 1.00 0.00 H new ATOM 611 N TRP A 43 -2.596 -7.138 12.056 1.00 0.00 N ATOM 612 CA TRP A 43 -2.292 -7.006 13.477 1.00 0.00 C ATOM 613 C TRP A 43 -3.376 -7.658 14.328 1.00 0.00 C ATOM 614 O TRP A 43 -3.081 -8.335 15.313 1.00 0.00 O ATOM 615 CB TRP A 43 -2.151 -5.530 13.853 1.00 0.00 C ATOM 616 CG TRP A 43 -0.777 -4.984 13.607 1.00 0.00 C ATOM 617 CD1 TRP A 43 0.003 -5.191 12.505 1.00 0.00 C ATOM 618 CD2 TRP A 43 -0.020 -4.142 14.483 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.198 -4.529 12.643 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.209 -3.877 13.848 1.00 0.00 C ATOM 621 CE3 TRP A 43 -0.261 -3.584 15.741 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.191 -3.080 14.430 1.00 0.00 C ATOM 623 CZ3 TRP A 43 0.715 -2.793 16.318 1.00 0.00 C ATOM 624 CH2 TRP A 43 1.928 -2.547 15.662 1.00 0.00 C ATOM 0 H TRP A 43 -2.402 -6.303 11.503 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.348 -7.516 13.671 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.874 -4.946 13.283 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.401 -5.405 14.907 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.279 -5.788 11.650 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.955 -4.524 11.959 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.194 -3.767 16.254 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.127 -2.889 13.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.539 -2.358 17.291 1.00 0.00 H new ATOM 0 HH2 TRP A 43 2.670 -1.924 16.139 1.00 0.00 H new ATOM 635 N ARG A 44 -4.631 -7.451 13.942 1.00 0.00 N ATOM 636 CA ARG A 44 -5.758 -8.019 14.671 1.00 0.00 C ATOM 637 C ARG A 44 -5.974 -9.480 14.287 1.00 0.00 C ATOM 638 O ARG A 44 -6.298 -10.313 15.132 1.00 0.00 O ATOM 639 CB ARG A 44 -7.030 -7.215 14.394 1.00 0.00 C ATOM 640 CG ARG A 44 -6.929 -5.755 14.805 1.00 0.00 C ATOM 641 CD ARG A 44 -6.960 -5.599 16.317 1.00 0.00 C ATOM 642 NE ARG A 44 -8.321 -5.632 16.843 1.00 0.00 N ATOM 643 CZ ARG A 44 -8.619 -5.981 18.090 1.00 0.00 C ATOM 644 NH1 ARG A 44 -7.655 -6.324 18.934 1.00 0.00 N ATOM 645 NH2 ARG A 44 -9.882 -5.987 18.495 1.00 0.00 N ATOM 0 H ARG A 44 -4.892 -6.894 13.128 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.530 -7.971 15.736 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.259 -7.269 13.330 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -7.864 -7.676 14.924 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.006 -5.328 14.413 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.752 -5.194 14.363 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.375 -6.396 16.776 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.487 -4.657 16.594 1.00 0.00 H new ATOM 0 HE ARG A 44 -9.085 -5.373 16.219 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.683 -6.320 18.626 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -7.886 -6.592 19.891 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -10.626 -5.724 17.849 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -10.109 -6.255 19.453 1.00 0.00 H new ATOM 659 N GLY A 45 -5.791 -9.783 13.006 1.00 0.00 N ATOM 660 CA GLY A 45 -5.970 -11.143 12.532 1.00 0.00 C ATOM 661 C GLY A 45 -7.356 -11.382 11.967 1.00 0.00 C ATOM 662 O GLY A 45 -8.351 -11.297 12.687 1.00 0.00 O ATOM 0 H GLY A 45 -5.522 -9.111 12.288 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.226 -11.358 11.765 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.791 -11.837 13.353 1.00 0.00 H new ATOM 666 N HIS A 46 -7.422 -11.681 10.673 1.00 0.00 N ATOM 667 CA HIS A 46 -8.697 -11.932 10.011 1.00 0.00 C ATOM 668 C HIS A 46 -8.704 -13.307 9.350 1.00 0.00 C ATOM 669 O HIS A 46 -7.664 -13.806 8.921 1.00 0.00 O ATOM 670 CB HIS A 46 -8.976 -10.850 8.968 1.00 0.00 C ATOM 671 CG HIS A 46 -9.689 -9.655 9.521 1.00 0.00 C ATOM 672 ND1 HIS A 46 -10.535 -8.868 8.767 1.00 0.00 N ATOM 673 CD2 HIS A 46 -9.679 -9.113 10.761 1.00 0.00 C ATOM 674 CE1 HIS A 46 -11.013 -7.894 9.521 1.00 0.00 C ATOM 675 NE2 HIS A 46 -10.510 -8.020 10.735 1.00 0.00 N ATOM 0 H HIS A 46 -6.608 -11.755 10.063 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.482 -11.908 10.767 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.032 -10.528 8.529 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.573 -11.278 8.163 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -9.121 -9.473 11.613 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -11.699 -7.125 9.199 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -10.707 -7.406 11.525 1.00 0.00 H new ATOM 683 N ALA A 47 -9.884 -13.915 9.271 1.00 0.00 N ATOM 684 CA ALA A 47 -10.026 -15.231 8.661 1.00 0.00 C ATOM 685 C ALA A 47 -11.493 -15.637 8.569 1.00 0.00 C ATOM 686 O ALA A 47 -12.384 -14.868 8.926 1.00 0.00 O ATOM 687 CB ALA A 47 -9.238 -16.266 9.451 1.00 0.00 C ATOM 0 H ALA A 47 -10.755 -13.517 9.622 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.626 -15.181 7.648 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.353 -17.244 8.985 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -8.183 -15.990 9.461 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.613 -16.306 10.474 1.00 0.00 H new ATOM 693 N GLY A 48 -11.737 -16.852 8.086 1.00 0.00 N ATOM 694 CA GLY A 48 -13.097 -17.339 7.954 1.00 0.00 C ATOM 695 C GLY A 48 -13.158 -18.746 7.393 1.00 0.00 C ATOM 696 O GLY A 48 -12.131 -19.332 7.056 1.00 0.00 O ATOM 0 H GLY A 48 -11.016 -17.507 7.784 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.583 -17.319 8.929 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.658 -16.668 7.304 1.00 0.00 H new ATOM 700 N GLY A 49 -14.367 -19.291 7.295 1.00 0.00 N ATOM 701 CA GLY A 49 -14.535 -20.634 6.773 1.00 0.00 C ATOM 702 C GLY A 49 -13.590 -20.933 5.626 1.00 0.00 C ATOM 703 O GLY A 49 -13.212 -22.084 5.408 1.00 0.00 O ATOM 0 H GLY A 49 -15.233 -18.826 7.568 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -14.369 -21.355 7.574 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.563 -20.763 6.436 1.00 0.00 H new ATOM 707 N SER A 50 -13.207 -19.894 4.891 1.00 0.00 N ATOM 708 CA SER A 50 -12.304 -20.051 3.757 1.00 0.00 C ATOM 709 C SER A 50 -10.855 -19.834 4.182 1.00 0.00 C ATOM 710 O SER A 50 -10.085 -20.786 4.313 1.00 0.00 O ATOM 711 CB SER A 50 -12.674 -19.069 2.643 1.00 0.00 C ATOM 712 OG SER A 50 -13.815 -19.513 1.930 1.00 0.00 O ATOM 0 H SER A 50 -13.508 -18.934 5.061 1.00 0.00 H new ATOM 0 HA SER A 50 -12.405 -21.069 3.382 1.00 0.00 H new ATOM 0 HB2 SER A 50 -12.869 -18.085 3.071 1.00 0.00 H new ATOM 0 HB3 SER A 50 -11.834 -18.958 1.958 1.00 0.00 H new ATOM 0 HG SER A 50 -14.032 -18.868 1.225 1.00 0.00 H new ATOM 718 N HIS A 51 -10.490 -18.574 4.395 1.00 0.00 N ATOM 719 CA HIS A 51 -9.134 -18.230 4.806 1.00 0.00 C ATOM 720 C HIS A 51 -8.845 -18.746 6.213 1.00 0.00 C ATOM 721 O HIS A 51 -9.757 -18.918 7.021 1.00 0.00 O ATOM 722 CB HIS A 51 -8.931 -16.715 4.755 1.00 0.00 C ATOM 723 CG HIS A 51 -7.577 -16.276 5.219 1.00 0.00 C ATOM 724 ND1 HIS A 51 -6.479 -16.216 4.387 1.00 0.00 N ATOM 725 CD2 HIS A 51 -7.147 -15.872 6.437 1.00 0.00 C ATOM 726 CE1 HIS A 51 -5.431 -15.796 5.073 1.00 0.00 C ATOM 727 NE2 HIS A 51 -5.810 -15.579 6.320 1.00 0.00 N ATOM 0 H HIS A 51 -11.114 -17.774 4.290 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.440 -18.706 4.113 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.085 -16.370 3.732 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.691 -16.234 5.371 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -7.744 -15.794 7.334 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.435 -15.654 4.681 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -5.208 -15.248 7.074 1.00 0.00 H new ATOM 735 N SER A 52 -7.570 -18.992 6.497 1.00 0.00 N ATOM 736 CA SER A 52 -7.161 -19.493 7.804 1.00 0.00 C ATOM 737 C SER A 52 -6.311 -18.462 8.540 1.00 0.00 C ATOM 738 O SER A 52 -5.586 -17.684 7.921 1.00 0.00 O ATOM 739 CB SER A 52 -6.380 -20.799 7.651 1.00 0.00 C ATOM 740 OG SER A 52 -6.062 -21.354 8.916 1.00 0.00 O ATOM 0 H SER A 52 -6.803 -18.853 5.840 1.00 0.00 H new ATOM 0 HA SER A 52 -8.060 -19.682 8.391 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.968 -21.513 7.075 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.464 -20.615 7.090 1.00 0.00 H new ATOM 0 HG SER A 52 -5.564 -22.189 8.791 1.00 0.00 H new ATOM 746 N ASN A 53 -6.407 -18.462 9.865 1.00 0.00 N ATOM 747 CA ASN A 53 -5.648 -17.526 10.687 1.00 0.00 C ATOM 748 C ASN A 53 -4.149 -17.771 10.546 1.00 0.00 C ATOM 749 O ASN A 53 -3.341 -16.865 10.750 1.00 0.00 O ATOM 750 CB ASN A 53 -6.061 -17.653 12.155 1.00 0.00 C ATOM 751 CG ASN A 53 -5.480 -16.549 13.016 1.00 0.00 C ATOM 752 OD1 ASN A 53 -4.492 -16.752 13.723 1.00 0.00 O ATOM 753 ND2 ASN A 53 -6.091 -15.371 12.961 1.00 0.00 N ATOM 0 H ASN A 53 -7.003 -19.100 10.393 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.868 -16.516 10.341 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -7.148 -17.632 12.227 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.735 -18.620 12.539 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -5.744 -14.590 13.518 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -6.907 -15.247 12.361 1.00 0.00 H new ATOM 760 N GLN A 54 -3.786 -19.000 10.194 1.00 0.00 N ATOM 761 CA GLN A 54 -2.384 -19.363 10.026 1.00 0.00 C ATOM 762 C GLN A 54 -1.831 -18.806 8.718 1.00 0.00 C ATOM 763 O GLN A 54 -0.652 -18.461 8.628 1.00 0.00 O ATOM 764 CB GLN A 54 -2.222 -20.884 10.055 1.00 0.00 C ATOM 765 CG GLN A 54 -2.324 -21.480 11.450 1.00 0.00 C ATOM 766 CD GLN A 54 -2.426 -22.992 11.433 1.00 0.00 C ATOM 767 OE1 GLN A 54 -1.420 -23.695 11.539 1.00 0.00 O ATOM 768 NE2 GLN A 54 -3.644 -23.503 11.299 1.00 0.00 N ATOM 0 H GLN A 54 -4.443 -19.761 10.020 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.821 -18.929 10.852 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.985 -21.334 9.420 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.255 -21.146 9.627 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.450 -21.185 12.032 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -3.197 -21.066 11.955 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -4.450 -22.884 11.214 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.773 -24.515 11.281 1.00 0.00 H new ATOM 777 N HIS A 55 -2.689 -18.722 7.707 1.00 0.00 N ATOM 778 CA HIS A 55 -2.286 -18.206 6.403 1.00 0.00 C ATOM 779 C HIS A 55 -1.523 -16.893 6.550 1.00 0.00 C ATOM 780 O HIS A 55 -2.009 -15.949 7.172 1.00 0.00 O ATOM 781 CB HIS A 55 -3.511 -18.001 5.511 1.00 0.00 C ATOM 782 CG HIS A 55 -3.982 -19.255 4.843 1.00 0.00 C ATOM 783 ND1 HIS A 55 -4.865 -19.257 3.784 1.00 0.00 N ATOM 784 CD2 HIS A 55 -3.687 -20.553 5.087 1.00 0.00 C ATOM 785 CE1 HIS A 55 -5.094 -20.503 3.407 1.00 0.00 C ATOM 786 NE2 HIS A 55 -4.391 -21.309 4.182 1.00 0.00 N ATOM 0 H HIS A 55 -3.667 -19.004 7.765 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.626 -18.939 5.938 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.323 -17.592 6.112 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.275 -17.259 4.748 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -3.021 -20.925 5.852 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.745 -20.810 2.602 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -4.374 -22.327 4.119 1.00 0.00 H new ATOM 794 N GLN A 56 -0.326 -16.843 5.975 1.00 0.00 N ATOM 795 CA GLN A 56 0.504 -15.646 6.044 1.00 0.00 C ATOM 796 C GLN A 56 0.078 -14.626 4.994 1.00 0.00 C ATOM 797 O GLN A 56 -0.748 -14.919 4.130 1.00 0.00 O ATOM 798 CB GLN A 56 1.978 -16.009 5.851 1.00 0.00 C ATOM 799 CG GLN A 56 2.694 -16.357 7.146 1.00 0.00 C ATOM 800 CD GLN A 56 4.203 -16.350 6.998 1.00 0.00 C ATOM 801 OE1 GLN A 56 4.871 -15.386 7.373 1.00 0.00 O ATOM 802 NE2 GLN A 56 4.748 -17.430 6.450 1.00 0.00 N ATOM 0 H GLN A 56 0.091 -17.616 5.457 1.00 0.00 H new ATOM 0 HA GLN A 56 0.373 -15.201 7.030 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.049 -16.855 5.168 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.490 -15.172 5.376 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.405 -15.645 7.919 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.370 -17.342 7.483 1.00 0.00 H new ATOM 0 HE21 GLN A 56 4.156 -18.206 6.154 1.00 0.00 H new ATOM 0 HE22 GLN A 56 5.759 -17.484 6.325 1.00 0.00 H new ATOM 811 N MET A 57 0.646 -13.427 5.074 1.00 0.00 N ATOM 812 CA MET A 57 0.325 -12.364 4.129 1.00 0.00 C ATOM 813 C MET A 57 1.595 -11.735 3.567 1.00 0.00 C ATOM 814 O MET A 57 2.533 -11.436 4.306 1.00 0.00 O ATOM 815 CB MET A 57 -0.533 -11.293 4.806 1.00 0.00 C ATOM 816 CG MET A 57 -1.784 -11.846 5.469 1.00 0.00 C ATOM 817 SD MET A 57 -3.087 -10.610 5.632 1.00 0.00 S ATOM 818 CE MET A 57 -4.138 -11.040 4.247 1.00 0.00 C ATOM 0 H MET A 57 1.331 -13.167 5.784 1.00 0.00 H new ATOM 0 HA MET A 57 -0.237 -12.802 3.304 1.00 0.00 H new ATOM 0 HB2 MET A 57 0.068 -10.778 5.555 1.00 0.00 H new ATOM 0 HB3 MET A 57 -0.823 -10.549 4.064 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.158 -12.688 4.886 1.00 0.00 H new ATOM 0 HG3 MET A 57 -1.528 -12.231 6.456 1.00 0.00 H new ATOM 0 HE1 MET A 57 -4.556 -10.132 3.812 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.551 -11.566 3.494 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.947 -11.684 4.591 1.00 0.00 H new ATOM 828 N LYS A 58 1.619 -11.535 2.253 1.00 0.00 N ATOM 829 CA LYS A 58 2.774 -10.940 1.591 1.00 0.00 C ATOM 830 C LYS A 58 2.527 -9.465 1.288 1.00 0.00 C ATOM 831 O LYS A 58 1.391 -9.051 1.064 1.00 0.00 O ATOM 832 CB LYS A 58 3.087 -11.691 0.295 1.00 0.00 C ATOM 833 CG LYS A 58 3.448 -13.151 0.510 1.00 0.00 C ATOM 834 CD LYS A 58 4.782 -13.297 1.224 1.00 0.00 C ATOM 835 CE LYS A 58 5.947 -12.984 0.298 1.00 0.00 C ATOM 836 NZ LYS A 58 7.180 -12.637 1.056 1.00 0.00 N ATOM 0 H LYS A 58 0.852 -11.776 1.626 1.00 0.00 H new ATOM 0 HA LYS A 58 3.627 -11.017 2.265 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.223 -11.633 -0.367 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.912 -11.193 -0.214 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.667 -13.638 1.094 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.492 -13.661 -0.452 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.810 -12.629 2.085 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.882 -14.313 1.606 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.144 -13.844 -0.341 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.678 -12.155 -0.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.951 -12.430 0.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.000 -11.801 1.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.452 -13.437 1.662 1.00 0.00 H new ATOM 850 N GLU A 59 3.600 -8.679 1.284 1.00 0.00 N ATOM 851 CA GLU A 59 3.498 -7.251 1.008 1.00 0.00 C ATOM 852 C GLU A 59 3.654 -6.972 -0.484 1.00 0.00 C ATOM 853 O GLU A 59 4.587 -7.459 -1.123 1.00 0.00 O ATOM 854 CB GLU A 59 4.559 -6.480 1.796 1.00 0.00 C ATOM 855 CG GLU A 59 5.979 -6.742 1.322 1.00 0.00 C ATOM 856 CD GLU A 59 7.023 -6.174 2.263 1.00 0.00 C ATOM 857 OE1 GLU A 59 7.030 -4.942 2.467 1.00 0.00 O ATOM 858 OE2 GLU A 59 7.832 -6.961 2.797 1.00 0.00 O ATOM 0 H GLU A 59 4.548 -9.007 1.469 1.00 0.00 H new ATOM 0 HA GLU A 59 2.509 -6.917 1.321 1.00 0.00 H new ATOM 0 HB2 GLU A 59 4.351 -5.413 1.721 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.482 -6.747 2.850 1.00 0.00 H new ATOM 0 HG2 GLU A 59 6.132 -7.817 1.222 1.00 0.00 H new ATOM 0 HG3 GLU A 59 6.113 -6.307 0.332 1.00 0.00 H new ATOM 865 N TYR A 60 2.734 -6.187 -1.032 1.00 0.00 N ATOM 866 CA TYR A 60 2.767 -5.845 -2.449 1.00 0.00 C ATOM 867 C TYR A 60 2.854 -4.334 -2.643 1.00 0.00 C ATOM 868 O TYR A 60 2.311 -3.561 -1.853 1.00 0.00 O ATOM 869 CB TYR A 60 1.525 -6.391 -3.155 1.00 0.00 C ATOM 870 CG TYR A 60 1.642 -7.846 -3.549 1.00 0.00 C ATOM 871 CD1 TYR A 60 1.641 -8.848 -2.586 1.00 0.00 C ATOM 872 CD2 TYR A 60 1.754 -8.219 -4.882 1.00 0.00 C ATOM 873 CE1 TYR A 60 1.749 -10.179 -2.940 1.00 0.00 C ATOM 874 CE2 TYR A 60 1.860 -9.547 -5.246 1.00 0.00 C ATOM 875 CZ TYR A 60 1.858 -10.524 -4.271 1.00 0.00 C ATOM 876 OH TYR A 60 1.965 -11.848 -4.629 1.00 0.00 O ATOM 0 H TYR A 60 1.956 -5.775 -0.517 1.00 0.00 H new ATOM 0 HA TYR A 60 3.655 -6.300 -2.887 1.00 0.00 H new ATOM 0 HB2 TYR A 60 0.662 -6.269 -2.500 1.00 0.00 H new ATOM 0 HB3 TYR A 60 1.334 -5.796 -4.048 1.00 0.00 H new ATOM 0 HD1 TYR A 60 1.554 -8.582 -1.543 1.00 0.00 H new ATOM 0 HD2 TYR A 60 1.758 -7.457 -5.647 1.00 0.00 H new ATOM 0 HE1 TYR A 60 1.748 -10.945 -2.179 1.00 0.00 H new ATOM 0 HE2 TYR A 60 1.944 -9.820 -6.288 1.00 0.00 H new ATOM 0 HH TYR A 60 2.032 -11.919 -5.604 1.00 0.00 H new ATOM 886 N THR A 61 3.541 -3.919 -3.703 1.00 0.00 N ATOM 887 CA THR A 61 3.700 -2.502 -4.003 1.00 0.00 C ATOM 888 C THR A 61 2.975 -2.127 -5.291 1.00 0.00 C ATOM 889 O THR A 61 3.587 -2.034 -6.354 1.00 0.00 O ATOM 890 CB THR A 61 5.187 -2.119 -4.135 1.00 0.00 C ATOM 891 OG1 THR A 61 5.831 -2.976 -5.084 1.00 0.00 O ATOM 892 CG2 THR A 61 5.892 -2.221 -2.791 1.00 0.00 C ATOM 0 H THR A 61 3.996 -4.545 -4.368 1.00 0.00 H new ATOM 0 HA THR A 61 3.263 -1.952 -3.170 1.00 0.00 H new ATOM 0 HB THR A 61 5.245 -1.087 -4.481 1.00 0.00 H new ATOM 0 HG1 THR A 61 5.326 -2.972 -5.924 1.00 0.00 H new ATOM 0 HG21 THR A 61 6.940 -1.946 -2.908 1.00 0.00 H new ATOM 0 HG22 THR A 61 5.417 -1.546 -2.079 1.00 0.00 H new ATOM 0 HG23 THR A 61 5.824 -3.244 -2.421 1.00 0.00 H new ATOM 900 N SER A 62 1.668 -1.913 -5.187 1.00 0.00 N ATOM 901 CA SER A 62 0.858 -1.551 -6.345 1.00 0.00 C ATOM 902 C SER A 62 -0.005 -0.329 -6.044 1.00 0.00 C ATOM 903 O SER A 62 0.065 0.681 -6.743 1.00 0.00 O ATOM 904 CB SER A 62 -0.028 -2.726 -6.761 1.00 0.00 C ATOM 905 OG SER A 62 0.740 -3.900 -6.958 1.00 0.00 O ATOM 0 H SER A 62 1.147 -1.984 -4.313 1.00 0.00 H new ATOM 0 HA SER A 62 1.531 -1.305 -7.166 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.782 -2.906 -5.995 1.00 0.00 H new ATOM 0 HB3 SER A 62 -0.560 -2.477 -7.680 1.00 0.00 H new ATOM 0 HG SER A 62 0.150 -4.637 -7.222 1.00 0.00 H new ATOM 911 N TRP A 63 -0.819 -0.431 -4.999 1.00 0.00 N ATOM 912 CA TRP A 63 -1.697 0.664 -4.605 1.00 0.00 C ATOM 913 C TRP A 63 -0.945 1.686 -3.758 1.00 0.00 C ATOM 914 O TRP A 63 -1.204 2.882 -3.888 1.00 0.00 O ATOM 915 CB TRP A 63 -2.900 0.127 -3.828 1.00 0.00 C ATOM 916 CG TRP A 63 -2.576 -0.246 -2.414 1.00 0.00 C ATOM 917 CD1 TRP A 63 -1.378 -0.698 -1.939 1.00 0.00 C ATOM 918 CD2 TRP A 63 -3.463 -0.201 -1.291 1.00 0.00 C ATOM 919 NE1 TRP A 63 -1.466 -0.937 -0.589 1.00 0.00 N ATOM 920 CE2 TRP A 63 -2.735 -0.639 -0.167 1.00 0.00 C ATOM 921 CE3 TRP A 63 -4.800 0.168 -1.125 1.00 0.00 C ATOM 922 CZ2 TRP A 63 -3.302 -0.718 1.102 1.00 0.00 C ATOM 923 CZ3 TRP A 63 -5.362 0.089 0.136 1.00 0.00 C ATOM 924 CH2 TRP A 63 -4.613 -0.350 1.236 1.00 0.00 C ATOM 0 H TRP A 63 -0.889 -1.261 -4.410 1.00 0.00 H new ATOM 0 HA TRP A 63 -2.050 1.158 -5.511 1.00 0.00 H new ATOM 0 HB2 TRP A 63 -3.688 0.881 -3.826 1.00 0.00 H new ATOM 0 HB3 TRP A 63 -3.296 -0.747 -4.345 1.00 0.00 H new ATOM 0 HD1 TRP A 63 -0.491 -0.846 -2.537 1.00 0.00 H new ATOM 0 HE1 TRP A 63 -0.710 -1.280 0.003 1.00 0.00 H new ATOM 0 HE3 TRP A 63 -5.384 0.509 -1.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 -2.727 -1.058 1.951 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 -6.395 0.370 0.275 1.00 0.00 H new ATOM 0 HH2 TRP A 63 -5.080 -0.399 2.209 1.00 0.00 H new TER 935 TRP A 63 HETATM 936 ZN ZN A 201 -7.808 -3.486 6.598 1.00 0.00 ZN HETATM 937 ZN ZN A 401 -5.525 -17.451 3.046 1.00 0.00 ZN