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 52 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 53 ASN : amide:sc= -0.559 K(o=-0.56,f=-5.1!) USER MOD Set 2.1: A 23 MET CE :methyl 151:sc= 0 (180deg=0) USER MOD Set 2.2: A 39 GLN : amide:sc= -0.26 X(o=-0.26,f=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 24:sc= 0.977 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0541 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= -0.239 X(o=-0.24,f=0.0041) 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 HD1:sc= -0.332 X(o=-0.33,f=0.074) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0652 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 27 TYR OH : rot 15:sc= -0.28 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 34 ASN : amide:sc= -1.66 K(o=-1.7,f=-2.2!) USER MOD Single : A 35 TYR OH : rot 15:sc= -0.313 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 46 HIS :FLIP no HE2:sc= 0.0392 F(o=-0.59,f=0.039) USER MOD Single : A 50 SER OG : rot 180:sc= 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=-0.13) USER MOD Single : A 57 MET CE :methyl -121:sc= -2.34 (180deg=-7.77!) 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 49:sc= 0.981 USER MOD Single : A 62 SER OG : rot 110:sc= -2.35! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.620 11.528 -1.546 1.00 0.00 N ATOM 2 CA GLY A 1 -21.878 10.100 -1.512 1.00 0.00 C ATOM 3 C GLY A 1 -20.642 9.296 -1.159 1.00 0.00 C ATOM 4 O GLY A 1 -19.938 9.615 -0.201 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.495 12.033 -1.792 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.289 11.843 -0.612 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.891 11.732 -2.259 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.663 9.893 -0.784 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.252 9.778 -2.484 1.00 0.00 H new ATOM 8 N SER A 2 -20.378 8.249 -1.934 1.00 0.00 N ATOM 9 CA SER A 2 -19.221 7.394 -1.695 1.00 0.00 C ATOM 10 C SER A 2 -18.968 6.477 -2.888 1.00 0.00 C ATOM 11 O SER A 2 -19.800 5.634 -3.224 1.00 0.00 O ATOM 12 CB SER A 2 -19.430 6.559 -0.431 1.00 0.00 C ATOM 13 OG SER A 2 -20.415 5.561 -0.636 1.00 0.00 O ATOM 0 H SER A 2 -20.949 7.972 -2.732 1.00 0.00 H new ATOM 0 HA SER A 2 -18.349 8.034 -1.559 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.489 6.092 -0.141 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.731 7.208 0.392 1.00 0.00 H new ATOM 0 HG SER A 2 -20.477 5.355 -1.592 1.00 0.00 H new ATOM 19 N SER A 3 -17.814 6.648 -3.524 1.00 0.00 N ATOM 20 CA SER A 3 -17.451 5.839 -4.682 1.00 0.00 C ATOM 21 C SER A 3 -15.945 5.879 -4.923 1.00 0.00 C ATOM 22 O SER A 3 -15.243 6.739 -4.393 1.00 0.00 O ATOM 23 CB SER A 3 -18.191 6.333 -5.927 1.00 0.00 C ATOM 24 OG SER A 3 -17.969 5.469 -7.028 1.00 0.00 O ATOM 0 H SER A 3 -17.114 7.340 -3.257 1.00 0.00 H new ATOM 0 HA SER A 3 -17.741 4.808 -4.479 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.259 6.395 -5.719 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.856 7.340 -6.177 1.00 0.00 H new ATOM 0 HG SER A 3 -18.454 5.805 -7.811 1.00 0.00 H new ATOM 30 N GLY A 4 -15.456 4.940 -5.727 1.00 0.00 N ATOM 31 CA GLY A 4 -14.037 4.885 -6.025 1.00 0.00 C ATOM 32 C GLY A 4 -13.717 5.381 -7.421 1.00 0.00 C ATOM 33 O GLY A 4 -13.677 4.600 -8.371 1.00 0.00 O ATOM 0 H GLY A 4 -16.017 4.217 -6.177 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.493 5.485 -5.296 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.686 3.858 -5.918 1.00 0.00 H new ATOM 37 N SER A 5 -13.490 6.685 -7.546 1.00 0.00 N ATOM 38 CA SER A 5 -13.177 7.286 -8.837 1.00 0.00 C ATOM 39 C SER A 5 -11.728 7.762 -8.879 1.00 0.00 C ATOM 40 O SER A 5 -11.428 8.901 -8.521 1.00 0.00 O ATOM 41 CB SER A 5 -14.120 8.457 -9.120 1.00 0.00 C ATOM 42 OG SER A 5 -15.319 8.011 -9.728 1.00 0.00 O ATOM 0 H SER A 5 -13.517 7.345 -6.769 1.00 0.00 H new ATOM 0 HA SER A 5 -13.313 6.526 -9.606 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.351 8.975 -8.189 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.625 9.178 -9.771 1.00 0.00 H new ATOM 0 HG SER A 5 -15.905 8.778 -9.897 1.00 0.00 H new ATOM 48 N SER A 6 -10.835 6.882 -9.318 1.00 0.00 N ATOM 49 CA SER A 6 -9.417 7.210 -9.403 1.00 0.00 C ATOM 50 C SER A 6 -9.208 8.532 -10.134 1.00 0.00 C ATOM 51 O SER A 6 -9.776 8.761 -11.201 1.00 0.00 O ATOM 52 CB SER A 6 -8.655 6.092 -10.119 1.00 0.00 C ATOM 53 OG SER A 6 -7.279 6.408 -10.238 1.00 0.00 O ATOM 0 H SER A 6 -11.068 5.936 -9.620 1.00 0.00 H new ATOM 0 HA SER A 6 -9.031 7.311 -8.388 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.771 5.158 -9.568 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.082 5.933 -11.109 1.00 0.00 H new ATOM 0 HG SER A 6 -6.814 5.678 -10.697 1.00 0.00 H new ATOM 59 N GLY A 7 -8.387 9.401 -9.550 1.00 0.00 N ATOM 60 CA GLY A 7 -8.117 10.690 -10.159 1.00 0.00 C ATOM 61 C GLY A 7 -6.640 11.031 -10.163 1.00 0.00 C ATOM 62 O GLY A 7 -5.912 10.659 -11.083 1.00 0.00 O ATOM 0 H GLY A 7 -7.905 9.235 -8.667 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.489 10.690 -11.183 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.664 11.464 -9.621 1.00 0.00 H new ATOM 66 N VAL A 8 -6.196 11.744 -9.133 1.00 0.00 N ATOM 67 CA VAL A 8 -4.796 12.136 -9.021 1.00 0.00 C ATOM 68 C VAL A 8 -3.925 10.954 -8.614 1.00 0.00 C ATOM 69 O VAL A 8 -2.979 10.595 -9.316 1.00 0.00 O ATOM 70 CB VAL A 8 -4.612 13.272 -7.997 1.00 0.00 C ATOM 71 CG1 VAL A 8 -3.141 13.635 -7.861 1.00 0.00 C ATOM 72 CG2 VAL A 8 -5.434 14.488 -8.397 1.00 0.00 C ATOM 0 H VAL A 8 -6.786 12.062 -8.364 1.00 0.00 H new ATOM 0 HA VAL A 8 -4.487 12.489 -10.005 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.967 12.924 -7.027 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.030 14.439 -7.134 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.580 12.762 -7.525 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.757 13.964 -8.827 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.292 15.281 -7.662 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.111 14.839 -9.377 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.489 14.216 -8.439 1.00 0.00 H new ATOM 82 N PHE A 9 -4.250 10.351 -7.475 1.00 0.00 N ATOM 83 CA PHE A 9 -3.496 9.208 -6.974 1.00 0.00 C ATOM 84 C PHE A 9 -4.417 8.215 -6.270 1.00 0.00 C ATOM 85 O PHE A 9 -5.471 8.588 -5.753 1.00 0.00 O ATOM 86 CB PHE A 9 -2.401 9.674 -6.012 1.00 0.00 C ATOM 87 CG PHE A 9 -1.101 9.994 -6.693 1.00 0.00 C ATOM 88 CD1 PHE A 9 -0.348 8.993 -7.285 1.00 0.00 C ATOM 89 CD2 PHE A 9 -0.633 11.297 -6.743 1.00 0.00 C ATOM 90 CE1 PHE A 9 0.848 9.285 -7.911 1.00 0.00 C ATOM 91 CE2 PHE A 9 0.563 11.596 -7.369 1.00 0.00 C ATOM 92 CZ PHE A 9 1.304 10.588 -7.955 1.00 0.00 C ATOM 0 H PHE A 9 -5.030 10.635 -6.882 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.034 8.708 -7.825 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.750 10.558 -5.478 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.230 8.898 -5.266 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.700 7.972 -7.257 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.209 12.089 -6.288 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.427 8.495 -8.366 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.917 12.616 -7.400 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.238 10.818 -8.446 1.00 0.00 H new ATOM 102 N HIS A 10 -4.012 6.949 -6.256 1.00 0.00 N ATOM 103 CA HIS A 10 -4.801 5.901 -5.616 1.00 0.00 C ATOM 104 C HIS A 10 -4.581 5.902 -4.107 1.00 0.00 C ATOM 105 O HIS A 10 -3.472 5.690 -3.616 1.00 0.00 O ATOM 106 CB HIS A 10 -4.437 4.534 -6.196 1.00 0.00 C ATOM 107 CG HIS A 10 -5.546 3.532 -6.107 1.00 0.00 C ATOM 108 ND1 HIS A 10 -5.995 2.808 -7.192 1.00 0.00 N ATOM 109 CD2 HIS A 10 -6.297 3.133 -5.054 1.00 0.00 C ATOM 110 CE1 HIS A 10 -6.975 2.009 -6.810 1.00 0.00 C ATOM 111 NE2 HIS A 10 -7.177 2.186 -5.516 1.00 0.00 N ATOM 0 H HIS A 10 -3.143 6.624 -6.680 1.00 0.00 H new ATOM 0 HA HIS A 10 -5.854 6.101 -5.812 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.151 4.656 -7.241 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.565 4.146 -5.670 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.219 3.493 -4.039 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.519 1.327 -7.447 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.873 1.698 -4.952 1.00 0.00 H new ATOM 119 N PRO A 11 -5.662 6.146 -3.351 1.00 0.00 N ATOM 120 CA PRO A 11 -5.613 6.180 -1.886 1.00 0.00 C ATOM 121 C PRO A 11 -5.382 4.799 -1.282 1.00 0.00 C ATOM 122 O PRO A 11 -5.254 3.809 -2.002 1.00 0.00 O ATOM 123 CB PRO A 11 -6.996 6.709 -1.497 1.00 0.00 C ATOM 124 CG PRO A 11 -7.878 6.338 -2.639 1.00 0.00 C ATOM 125 CD PRO A 11 -7.016 6.407 -3.868 1.00 0.00 C ATOM 0 HA PRO A 11 -4.789 6.792 -1.520 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.344 6.261 -0.566 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.979 7.788 -1.344 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.288 5.337 -2.506 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.724 7.021 -2.717 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.313 5.665 -4.609 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.081 7.383 -4.350 1.00 0.00 H new ATOM 133 N VAL A 12 -5.329 4.740 0.045 1.00 0.00 N ATOM 134 CA VAL A 12 -5.115 3.480 0.746 1.00 0.00 C ATOM 135 C VAL A 12 -6.427 2.918 1.280 1.00 0.00 C ATOM 136 O VAL A 12 -6.822 3.202 2.410 1.00 0.00 O ATOM 137 CB VAL A 12 -4.128 3.650 1.917 1.00 0.00 C ATOM 138 CG1 VAL A 12 -3.875 2.315 2.600 1.00 0.00 C ATOM 139 CG2 VAL A 12 -2.825 4.266 1.430 1.00 0.00 C ATOM 0 H VAL A 12 -5.431 5.550 0.656 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.693 2.783 0.022 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.571 4.326 2.648 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.176 2.455 3.424 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.815 1.919 2.985 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.453 1.613 1.881 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.140 4.379 2.270 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.374 3.617 0.679 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.026 5.244 0.992 1.00 0.00 H new ATOM 149 N GLU A 13 -7.099 2.117 0.458 1.00 0.00 N ATOM 150 CA GLU A 13 -8.369 1.515 0.848 1.00 0.00 C ATOM 151 C GLU A 13 -8.244 -0.003 0.944 1.00 0.00 C ATOM 152 O GLU A 13 -7.724 -0.653 0.037 1.00 0.00 O ATOM 153 CB GLU A 13 -9.464 1.885 -0.155 1.00 0.00 C ATOM 154 CG GLU A 13 -9.832 3.359 -0.138 1.00 0.00 C ATOM 155 CD GLU A 13 -10.565 3.792 -1.393 1.00 0.00 C ATOM 156 OE1 GLU A 13 -10.027 3.572 -2.499 1.00 0.00 O ATOM 157 OE2 GLU A 13 -11.675 4.350 -1.270 1.00 0.00 O ATOM 0 H GLU A 13 -6.785 1.870 -0.481 1.00 0.00 H new ATOM 0 HA GLU A 13 -8.640 1.903 1.830 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -9.134 1.613 -1.158 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -10.355 1.294 0.058 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -10.456 3.564 0.732 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -8.926 3.955 -0.027 1.00 0.00 H new ATOM 164 N CYS A 14 -8.724 -0.561 2.050 1.00 0.00 N ATOM 165 CA CYS A 14 -8.666 -2.001 2.268 1.00 0.00 C ATOM 166 C CYS A 14 -9.785 -2.711 1.511 1.00 0.00 C ATOM 167 O CYS A 14 -10.657 -2.069 0.925 1.00 0.00 O ATOM 168 CB CYS A 14 -8.766 -2.317 3.761 1.00 0.00 C ATOM 169 SG CYS A 14 -7.946 -3.869 4.250 1.00 0.00 S ATOM 0 H CYS A 14 -9.158 -0.037 2.810 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.709 -2.362 1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.328 -1.494 4.326 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.818 -2.371 4.040 1.00 0.00 H new ATOM 174 N SER A 15 -9.753 -4.040 1.528 1.00 0.00 N ATOM 175 CA SER A 15 -10.762 -4.838 0.841 1.00 0.00 C ATOM 176 C SER A 15 -11.855 -5.283 1.809 1.00 0.00 C ATOM 177 O SER A 15 -13.037 -5.296 1.465 1.00 0.00 O ATOM 178 CB SER A 15 -10.117 -6.060 0.186 1.00 0.00 C ATOM 179 OG SER A 15 -10.883 -6.511 -0.918 1.00 0.00 O ATOM 0 H SER A 15 -9.039 -4.587 2.010 1.00 0.00 H new ATOM 0 HA SER A 15 -11.216 -4.218 0.068 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.109 -5.810 -0.145 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.022 -6.862 0.919 1.00 0.00 H new ATOM 0 HG SER A 15 -10.449 -7.292 -1.320 1.00 0.00 H new ATOM 185 N TYR A 16 -11.450 -5.647 3.021 1.00 0.00 N ATOM 186 CA TYR A 16 -12.393 -6.095 4.038 1.00 0.00 C ATOM 187 C TYR A 16 -12.876 -4.923 4.887 1.00 0.00 C ATOM 188 O TYR A 16 -14.031 -4.505 4.791 1.00 0.00 O ATOM 189 CB TYR A 16 -11.746 -7.154 4.932 1.00 0.00 C ATOM 190 CG TYR A 16 -12.696 -7.758 5.941 1.00 0.00 C ATOM 191 CD1 TYR A 16 -13.163 -7.013 7.017 1.00 0.00 C ATOM 192 CD2 TYR A 16 -13.128 -9.073 5.818 1.00 0.00 C ATOM 193 CE1 TYR A 16 -14.031 -7.561 7.942 1.00 0.00 C ATOM 194 CE2 TYR A 16 -13.997 -9.629 6.737 1.00 0.00 C ATOM 195 CZ TYR A 16 -14.445 -8.869 7.798 1.00 0.00 C ATOM 196 OH TYR A 16 -15.310 -9.418 8.716 1.00 0.00 O ATOM 0 H TYR A 16 -10.476 -5.640 3.322 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.253 -6.533 3.532 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.342 -7.949 4.305 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.905 -6.706 5.461 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.842 -5.988 7.132 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.778 -9.671 4.989 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.383 -6.968 8.773 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -14.324 -10.652 6.626 1.00 0.00 H new ATOM 0 HH TYR A 16 -15.503 -10.346 8.469 1.00 0.00 H new ATOM 206 N CYS A 17 -11.984 -4.396 5.719 1.00 0.00 N ATOM 207 CA CYS A 17 -12.316 -3.272 6.586 1.00 0.00 C ATOM 208 C CYS A 17 -12.526 -1.999 5.771 1.00 0.00 C ATOM 209 O CYS A 17 -13.082 -1.018 6.264 1.00 0.00 O ATOM 210 CB CYS A 17 -11.209 -3.053 7.618 1.00 0.00 C ATOM 211 SG CYS A 17 -9.740 -2.196 6.963 1.00 0.00 S ATOM 0 H CYS A 17 -11.025 -4.730 5.811 1.00 0.00 H new ATOM 0 HA CYS A 17 -13.245 -3.508 7.104 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.612 -2.476 8.450 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.904 -4.020 8.018 1.00 0.00 H new ATOM 216 N HIS A 18 -12.078 -2.024 4.519 1.00 0.00 N ATOM 217 CA HIS A 18 -12.217 -0.873 3.634 1.00 0.00 C ATOM 218 C HIS A 18 -11.850 0.418 4.360 1.00 0.00 C ATOM 219 O HIS A 18 -12.623 1.376 4.373 1.00 0.00 O ATOM 220 CB HIS A 18 -13.648 -0.783 3.102 1.00 0.00 C ATOM 221 CG HIS A 18 -13.765 0.003 1.832 1.00 0.00 C ATOM 222 ND1 HIS A 18 -14.575 1.112 1.706 1.00 0.00 N ATOM 223 CD2 HIS A 18 -13.169 -0.164 0.629 1.00 0.00 C ATOM 224 CE1 HIS A 18 -14.473 1.592 0.480 1.00 0.00 C ATOM 225 NE2 HIS A 18 -13.625 0.836 -0.194 1.00 0.00 N ATOM 0 H HIS A 18 -11.616 -2.829 4.095 1.00 0.00 H new ATOM 0 HA HIS A 18 -11.533 -1.005 2.796 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -14.028 -1.790 2.933 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -14.282 -0.326 3.862 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -12.465 -0.940 0.365 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -14.994 2.456 0.094 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -13.353 0.973 -1.168 1.00 0.00 H new ATOM 233 N SER A 19 -10.666 0.435 4.964 1.00 0.00 N ATOM 234 CA SER A 19 -10.198 1.606 5.696 1.00 0.00 C ATOM 235 C SER A 19 -9.854 2.743 4.739 1.00 0.00 C ATOM 236 O SER A 19 -9.947 2.592 3.521 1.00 0.00 O ATOM 237 CB SER A 19 -8.975 1.250 6.543 1.00 0.00 C ATOM 238 OG SER A 19 -8.683 2.277 7.475 1.00 0.00 O ATOM 0 H SER A 19 -10.013 -0.349 4.961 1.00 0.00 H new ATOM 0 HA SER A 19 -11.002 1.938 6.353 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.156 0.315 7.073 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.114 1.088 5.894 1.00 0.00 H new ATOM 0 HG SER A 19 -7.898 2.024 8.005 1.00 0.00 H new ATOM 244 N GLU A 20 -9.456 3.881 5.300 1.00 0.00 N ATOM 245 CA GLU A 20 -9.098 5.044 4.496 1.00 0.00 C ATOM 246 C GLU A 20 -7.735 5.592 4.909 1.00 0.00 C ATOM 247 O GLU A 20 -6.991 6.121 4.083 1.00 0.00 O ATOM 248 CB GLU A 20 -10.162 6.134 4.636 1.00 0.00 C ATOM 249 CG GLU A 20 -10.426 6.547 6.074 1.00 0.00 C ATOM 250 CD GLU A 20 -11.209 7.841 6.176 1.00 0.00 C ATOM 251 OE1 GLU A 20 -10.658 8.899 5.808 1.00 0.00 O ATOM 252 OE2 GLU A 20 -12.374 7.795 6.623 1.00 0.00 O ATOM 0 H GLU A 20 -9.373 4.022 6.307 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.043 4.731 3.453 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.850 7.010 4.067 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.093 5.781 4.192 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.975 5.754 6.581 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.476 6.660 6.596 1.00 0.00 H new ATOM 259 N SER A 21 -7.415 5.461 6.192 1.00 0.00 N ATOM 260 CA SER A 21 -6.144 5.947 6.716 1.00 0.00 C ATOM 261 C SER A 21 -4.972 5.316 5.971 1.00 0.00 C ATOM 262 O SER A 21 -4.998 4.130 5.642 1.00 0.00 O ATOM 263 CB SER A 21 -6.035 5.643 8.212 1.00 0.00 C ATOM 264 OG SER A 21 -4.794 6.087 8.733 1.00 0.00 O ATOM 0 H SER A 21 -8.018 5.022 6.888 1.00 0.00 H new ATOM 0 HA SER A 21 -6.107 7.026 6.568 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.852 6.129 8.746 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.140 4.571 8.377 1.00 0.00 H new ATOM 0 HG SER A 21 -4.749 5.883 9.690 1.00 0.00 H new ATOM 270 N MET A 22 -3.946 6.118 5.707 1.00 0.00 N ATOM 271 CA MET A 22 -2.763 5.638 5.001 1.00 0.00 C ATOM 272 C MET A 22 -2.042 4.567 5.813 1.00 0.00 C ATOM 273 O MET A 22 -1.645 3.532 5.279 1.00 0.00 O ATOM 274 CB MET A 22 -1.812 6.800 4.708 1.00 0.00 C ATOM 275 CG MET A 22 -0.979 6.601 3.452 1.00 0.00 C ATOM 276 SD MET A 22 0.170 7.959 3.158 1.00 0.00 S ATOM 277 CE MET A 22 1.494 7.104 2.306 1.00 0.00 C ATOM 0 H MET A 22 -3.909 7.103 5.971 1.00 0.00 H new ATOM 0 HA MET A 22 -3.087 5.197 4.059 1.00 0.00 H new ATOM 0 HB2 MET A 22 -2.392 7.717 4.608 1.00 0.00 H new ATOM 0 HB3 MET A 22 -1.145 6.936 5.559 1.00 0.00 H new ATOM 0 HG2 MET A 22 -0.420 5.669 3.535 1.00 0.00 H new ATOM 0 HG3 MET A 22 -1.642 6.499 2.593 1.00 0.00 H new ATOM 0 HE1 MET A 22 2.284 7.813 2.056 1.00 0.00 H new ATOM 0 HE2 MET A 22 1.898 6.324 2.951 1.00 0.00 H new ATOM 0 HE3 MET A 22 1.107 6.655 1.391 1.00 0.00 H new ATOM 287 N MET A 23 -1.876 4.824 7.107 1.00 0.00 N ATOM 288 CA MET A 23 -1.203 3.881 7.992 1.00 0.00 C ATOM 289 C MET A 23 -1.536 2.443 7.609 1.00 0.00 C ATOM 290 O MET A 23 -2.639 1.962 7.864 1.00 0.00 O ATOM 291 CB MET A 23 -1.603 4.139 9.446 1.00 0.00 C ATOM 292 CG MET A 23 -0.663 3.504 10.458 1.00 0.00 C ATOM 293 SD MET A 23 -1.357 3.464 12.121 1.00 0.00 S ATOM 294 CE MET A 23 0.058 2.899 13.064 1.00 0.00 C ATOM 0 H MET A 23 -2.198 5.677 7.565 1.00 0.00 H new ATOM 0 HA MET A 23 -0.128 4.027 7.887 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.637 5.215 9.619 1.00 0.00 H new ATOM 0 HB3 MET A 23 -2.611 3.758 9.610 1.00 0.00 H new ATOM 0 HG2 MET A 23 -0.428 2.488 10.142 1.00 0.00 H new ATOM 0 HG3 MET A 23 0.276 4.058 10.474 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.002 3.291 14.079 1.00 0.00 H new ATOM 0 HE2 MET A 23 0.063 1.809 13.095 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.975 3.253 12.592 1.00 0.00 H new ATOM 304 N GLY A 24 -0.574 1.761 6.994 1.00 0.00 N ATOM 305 CA GLY A 24 -0.785 0.385 6.585 1.00 0.00 C ATOM 306 C GLY A 24 -0.461 0.159 5.121 1.00 0.00 C ATOM 307 O GLY A 24 -0.404 1.106 4.337 1.00 0.00 O ATOM 0 H GLY A 24 0.348 2.137 6.772 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -0.166 -0.272 7.196 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.823 0.109 6.771 1.00 0.00 H new ATOM 311 N PHE A 25 -0.246 -1.100 4.752 1.00 0.00 N ATOM 312 CA PHE A 25 0.077 -1.448 3.373 1.00 0.00 C ATOM 313 C PHE A 25 -0.785 -2.609 2.889 1.00 0.00 C ATOM 314 O PHE A 25 -1.493 -3.240 3.674 1.00 0.00 O ATOM 315 CB PHE A 25 1.559 -1.812 3.251 1.00 0.00 C ATOM 316 CG PHE A 25 2.477 -0.628 3.355 1.00 0.00 C ATOM 317 CD1 PHE A 25 2.298 0.479 2.541 1.00 0.00 C ATOM 318 CD2 PHE A 25 3.521 -0.623 4.266 1.00 0.00 C ATOM 319 CE1 PHE A 25 3.141 1.570 2.634 1.00 0.00 C ATOM 320 CE2 PHE A 25 4.368 0.465 4.364 1.00 0.00 C ATOM 321 CZ PHE A 25 4.178 1.562 3.546 1.00 0.00 C ATOM 0 H PHE A 25 -0.290 -1.896 5.389 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.130 -0.580 2.747 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.814 -2.529 4.031 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.726 -2.308 2.295 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.490 0.489 1.825 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.675 -1.479 4.907 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.989 2.427 1.995 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.177 0.458 5.079 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.840 2.412 3.620 1.00 0.00 H new ATOM 331 N ARG A 26 -0.721 -2.885 1.590 1.00 0.00 N ATOM 332 CA ARG A 26 -1.497 -3.969 1.000 1.00 0.00 C ATOM 333 C ARG A 26 -0.786 -5.307 1.180 1.00 0.00 C ATOM 334 O ARG A 26 0.312 -5.512 0.662 1.00 0.00 O ATOM 335 CB ARG A 26 -1.736 -3.702 -0.487 1.00 0.00 C ATOM 336 CG ARG A 26 -3.058 -3.010 -0.777 1.00 0.00 C ATOM 337 CD ARG A 26 -3.031 -2.299 -2.121 1.00 0.00 C ATOM 338 NE ARG A 26 -3.400 -3.189 -3.218 1.00 0.00 N ATOM 339 CZ ARG A 26 -3.977 -2.772 -4.340 1.00 0.00 C ATOM 340 NH1 ARG A 26 -4.250 -1.486 -4.511 1.00 0.00 N ATOM 341 NH2 ARG A 26 -4.283 -3.644 -5.293 1.00 0.00 N ATOM 0 H ARG A 26 -0.140 -2.373 0.927 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.458 -4.016 1.513 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.922 -3.088 -0.873 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.705 -4.648 -1.027 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.864 -3.744 -0.768 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.274 -2.290 0.012 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.715 -1.451 -2.096 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.033 -1.898 -2.299 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.204 -4.185 -3.118 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.017 -0.814 -3.780 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.693 -1.169 -5.373 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.075 -4.634 -5.164 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.726 -3.324 -6.154 1.00 0.00 H new ATOM 355 N TYR A 27 -1.419 -6.213 1.917 1.00 0.00 N ATOM 356 CA TYR A 27 -0.846 -7.530 2.167 1.00 0.00 C ATOM 357 C TYR A 27 -1.755 -8.631 1.631 1.00 0.00 C ATOM 358 O TYR A 27 -2.840 -8.869 2.162 1.00 0.00 O ATOM 359 CB TYR A 27 -0.612 -7.731 3.665 1.00 0.00 C ATOM 360 CG TYR A 27 0.140 -6.594 4.319 1.00 0.00 C ATOM 361 CD1 TYR A 27 1.458 -6.318 3.975 1.00 0.00 C ATOM 362 CD2 TYR A 27 -0.467 -5.796 5.281 1.00 0.00 C ATOM 363 CE1 TYR A 27 2.149 -5.281 4.570 1.00 0.00 C ATOM 364 CE2 TYR A 27 0.217 -4.755 5.880 1.00 0.00 C ATOM 365 CZ TYR A 27 1.524 -4.502 5.522 1.00 0.00 C ATOM 366 OH TYR A 27 2.209 -3.467 6.117 1.00 0.00 O ATOM 0 H TYR A 27 -2.329 -6.059 2.352 1.00 0.00 H new ATOM 0 HA TYR A 27 0.109 -7.587 1.645 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.575 -7.852 4.161 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.057 -8.657 3.816 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.950 -6.925 3.230 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.490 -5.992 5.565 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.173 -5.081 4.292 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.270 -4.143 6.625 1.00 0.00 H new ATOM 0 HH TYR A 27 3.017 -3.269 5.599 1.00 0.00 H new ATOM 376 N ARG A 28 -1.305 -9.299 0.574 1.00 0.00 N ATOM 377 CA ARG A 28 -2.077 -10.375 -0.036 1.00 0.00 C ATOM 378 C ARG A 28 -1.655 -11.731 0.521 1.00 0.00 C ATOM 379 O ARG A 28 -0.478 -12.090 0.486 1.00 0.00 O ATOM 380 CB ARG A 28 -1.901 -10.359 -1.556 1.00 0.00 C ATOM 381 CG ARG A 28 -2.699 -11.436 -2.273 1.00 0.00 C ATOM 382 CD ARG A 28 -2.607 -11.285 -3.783 1.00 0.00 C ATOM 383 NE ARG A 28 -3.122 -9.996 -4.237 1.00 0.00 N ATOM 384 CZ ARG A 28 -3.573 -9.778 -5.467 1.00 0.00 C ATOM 385 NH1 ARG A 28 -3.572 -10.757 -6.361 1.00 0.00 N ATOM 386 NH2 ARG A 28 -4.027 -8.577 -5.805 1.00 0.00 N ATOM 0 H ARG A 28 -0.409 -9.114 0.122 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.128 -10.215 0.203 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.200 -9.383 -1.938 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.844 -10.484 -1.792 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.329 -12.419 -1.981 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.743 -11.383 -1.964 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.568 -11.390 -4.095 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.167 -12.088 -4.262 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.136 -9.221 -3.574 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.224 -11.681 -6.105 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.919 -10.586 -7.305 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.029 -7.821 -5.120 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.373 -8.410 -6.750 1.00 0.00 H new ATOM 400 N CYS A 29 -2.624 -12.480 1.037 1.00 0.00 N ATOM 401 CA CYS A 29 -2.354 -13.796 1.603 1.00 0.00 C ATOM 402 C CYS A 29 -1.431 -14.601 0.693 1.00 0.00 C ATOM 403 O CYS A 29 -1.272 -14.282 -0.485 1.00 0.00 O ATOM 404 CB CYS A 29 -3.663 -14.558 1.823 1.00 0.00 C ATOM 405 SG CYS A 29 -3.442 -16.335 2.156 1.00 0.00 S ATOM 0 H CYS A 29 -3.603 -12.198 1.075 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.857 -13.656 2.563 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.198 -14.106 2.659 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.292 -14.440 0.941 1.00 0.00 H new ATOM 410 N GLN A 30 -0.826 -15.646 1.248 1.00 0.00 N ATOM 411 CA GLN A 30 0.081 -16.497 0.487 1.00 0.00 C ATOM 412 C GLN A 30 -0.686 -17.345 -0.522 1.00 0.00 C ATOM 413 O GLN A 30 -0.639 -17.089 -1.725 1.00 0.00 O ATOM 414 CB GLN A 30 0.879 -17.400 1.429 1.00 0.00 C ATOM 415 CG GLN A 30 2.098 -16.722 2.035 1.00 0.00 C ATOM 416 CD GLN A 30 3.220 -17.697 2.332 1.00 0.00 C ATOM 417 OE1 GLN A 30 3.060 -18.621 3.130 1.00 0.00 O ATOM 418 NE2 GLN A 30 4.365 -17.496 1.690 1.00 0.00 N ATOM 0 H GLN A 30 -0.947 -15.924 2.222 1.00 0.00 H new ATOM 0 HA GLN A 30 0.771 -15.853 -0.058 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.226 -17.740 2.233 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.201 -18.287 0.883 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.460 -15.955 1.351 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.808 -16.216 2.956 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.454 -16.717 1.037 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.156 -18.120 1.850 1.00 0.00 H new ATOM 427 N GLN A 31 -1.391 -18.355 -0.023 1.00 0.00 N ATOM 428 CA GLN A 31 -2.167 -19.242 -0.882 1.00 0.00 C ATOM 429 C GLN A 31 -3.662 -18.998 -0.707 1.00 0.00 C ATOM 430 O GLN A 31 -4.257 -19.411 0.289 1.00 0.00 O ATOM 431 CB GLN A 31 -1.837 -20.703 -0.573 1.00 0.00 C ATOM 432 CG GLN A 31 -2.002 -21.630 -1.767 1.00 0.00 C ATOM 433 CD GLN A 31 -1.193 -22.905 -1.632 1.00 0.00 C ATOM 434 OE1 GLN A 31 -1.566 -23.815 -0.891 1.00 0.00 O ATOM 435 NE2 GLN A 31 -0.078 -22.978 -2.349 1.00 0.00 N ATOM 0 H GLN A 31 -1.441 -18.580 0.971 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.901 -19.028 -1.917 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.810 -20.767 -0.213 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.480 -21.049 0.236 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -3.056 -21.883 -1.883 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.699 -21.106 -2.674 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.193 -22.200 -2.950 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.507 -23.812 -2.299 1.00 0.00 H new ATOM 444 N CYS A 32 -4.265 -18.324 -1.681 1.00 0.00 N ATOM 445 CA CYS A 32 -5.691 -18.024 -1.635 1.00 0.00 C ATOM 446 C CYS A 32 -6.146 -17.350 -2.926 1.00 0.00 C ATOM 447 O CYS A 32 -5.326 -16.913 -3.734 1.00 0.00 O ATOM 448 CB CYS A 32 -6.005 -17.124 -0.439 1.00 0.00 C ATOM 449 SG CYS A 32 -6.476 -18.030 1.070 1.00 0.00 S ATOM 0 H CYS A 32 -3.788 -17.975 -2.512 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.232 -18.964 -1.526 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.132 -16.508 -0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.814 -16.446 -0.711 1.00 0.00 H new ATOM 454 N HIS A 33 -7.460 -17.268 -3.113 1.00 0.00 N ATOM 455 CA HIS A 33 -8.025 -16.647 -4.306 1.00 0.00 C ATOM 456 C HIS A 33 -7.909 -15.127 -4.233 1.00 0.00 C ATOM 457 O HIS A 33 -7.065 -14.527 -4.897 1.00 0.00 O ATOM 458 CB HIS A 33 -9.490 -17.051 -4.471 1.00 0.00 C ATOM 459 CG HIS A 33 -9.680 -18.504 -4.782 1.00 0.00 C ATOM 460 ND1 HIS A 33 -9.140 -19.111 -5.896 1.00 0.00 N ATOM 461 CD2 HIS A 33 -10.353 -19.471 -4.117 1.00 0.00 C ATOM 462 CE1 HIS A 33 -9.474 -20.389 -5.904 1.00 0.00 C ATOM 463 NE2 HIS A 33 -10.210 -20.633 -4.834 1.00 0.00 N ATOM 0 H HIS A 33 -8.153 -17.624 -2.454 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.460 -16.996 -5.170 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.030 -16.810 -3.555 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -9.935 -16.456 -5.269 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -10.901 -19.351 -3.194 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.193 -21.111 -6.657 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -10.607 -21.538 -4.582 1.00 0.00 H new ATOM 471 N ASN A 34 -8.764 -14.511 -3.423 1.00 0.00 N ATOM 472 CA ASN A 34 -8.758 -13.062 -3.265 1.00 0.00 C ATOM 473 C ASN A 34 -8.858 -12.674 -1.793 1.00 0.00 C ATOM 474 O ASN A 34 -9.952 -12.457 -1.270 1.00 0.00 O ATOM 475 CB ASN A 34 -9.915 -12.438 -4.048 1.00 0.00 C ATOM 476 CG ASN A 34 -9.949 -12.896 -5.493 1.00 0.00 C ATOM 477 OD1 ASN A 34 -8.927 -13.291 -6.055 1.00 0.00 O ATOM 478 ND2 ASN A 34 -11.128 -12.846 -6.102 1.00 0.00 N ATOM 0 H ASN A 34 -9.470 -14.993 -2.866 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.815 -12.683 -3.659 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.858 -12.696 -3.566 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.828 -11.352 -4.016 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.213 -13.142 -7.074 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.949 -12.512 -5.597 1.00 0.00 H new ATOM 485 N TYR A 35 -7.710 -12.589 -1.130 1.00 0.00 N ATOM 486 CA TYR A 35 -7.668 -12.230 0.283 1.00 0.00 C ATOM 487 C TYR A 35 -6.605 -11.168 0.543 1.00 0.00 C ATOM 488 O TYR A 35 -5.412 -11.467 0.590 1.00 0.00 O ATOM 489 CB TYR A 35 -7.389 -13.468 1.137 1.00 0.00 C ATOM 490 CG TYR A 35 -8.006 -13.403 2.516 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.364 -13.632 2.703 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.231 -13.115 3.633 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.932 -13.573 3.960 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.791 -13.056 4.895 1.00 0.00 C ATOM 495 CZ TYR A 35 -9.141 -13.285 5.053 1.00 0.00 C ATOM 496 OH TYR A 35 -9.703 -13.227 6.308 1.00 0.00 O ATOM 0 H TYR A 35 -6.796 -12.764 -1.548 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.640 -11.820 0.557 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.768 -14.349 0.619 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.311 -13.596 1.236 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.986 -13.860 1.850 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -6.173 -12.934 3.513 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.990 -13.751 4.087 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -7.174 -12.832 5.753 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.592 -13.639 6.288 1.00 0.00 H new ATOM 506 N GLN A 36 -7.047 -9.926 0.713 1.00 0.00 N ATOM 507 CA GLN A 36 -6.134 -8.819 0.969 1.00 0.00 C ATOM 508 C GLN A 36 -6.462 -8.138 2.294 1.00 0.00 C ATOM 509 O GLN A 36 -7.630 -7.996 2.659 1.00 0.00 O ATOM 510 CB GLN A 36 -6.200 -7.801 -0.171 1.00 0.00 C ATOM 511 CG GLN A 36 -5.304 -8.148 -1.349 1.00 0.00 C ATOM 512 CD GLN A 36 -5.681 -7.397 -2.610 1.00 0.00 C ATOM 513 OE1 GLN A 36 -6.002 -8.002 -3.634 1.00 0.00 O ATOM 514 NE2 GLN A 36 -5.645 -6.072 -2.544 1.00 0.00 N ATOM 0 H GLN A 36 -8.031 -9.662 0.678 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.123 -9.222 1.029 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.230 -7.724 -0.519 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.919 -6.820 0.212 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.269 -7.922 -1.092 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.359 -9.220 -1.539 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -5.373 -5.612 -1.675 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.889 -5.514 -3.362 1.00 0.00 H new ATOM 523 N LEU A 37 -5.425 -7.718 3.010 1.00 0.00 N ATOM 524 CA LEU A 37 -5.603 -7.051 4.296 1.00 0.00 C ATOM 525 C LEU A 37 -4.539 -5.978 4.504 1.00 0.00 C ATOM 526 O LEU A 37 -3.499 -5.984 3.846 1.00 0.00 O ATOM 527 CB LEU A 37 -5.544 -8.071 5.434 1.00 0.00 C ATOM 528 CG LEU A 37 -6.597 -9.179 5.398 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.333 -10.203 6.491 1.00 0.00 C ATOM 530 CD2 LEU A 37 -7.994 -8.592 5.540 1.00 0.00 C ATOM 0 H LEU A 37 -4.452 -7.827 2.723 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.582 -6.571 4.297 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.558 -8.535 5.429 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.640 -7.537 6.379 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.533 -9.683 4.434 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.093 -10.984 6.449 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.348 -10.647 6.344 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.369 -9.714 7.464 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.731 -9.395 5.512 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.071 -8.062 6.489 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.182 -7.898 4.720 1.00 0.00 H new ATOM 542 N CYS A 38 -4.807 -5.058 5.425 1.00 0.00 N ATOM 543 CA CYS A 38 -3.873 -3.979 5.723 1.00 0.00 C ATOM 544 C CYS A 38 -3.174 -4.217 7.058 1.00 0.00 C ATOM 545 O CYS A 38 -3.474 -5.180 7.763 1.00 0.00 O ATOM 546 CB CYS A 38 -4.606 -2.636 5.751 1.00 0.00 C ATOM 547 SG CYS A 38 -5.928 -2.536 7.000 1.00 0.00 S ATOM 0 H CYS A 38 -5.664 -5.038 5.978 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.118 -3.958 4.937 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.882 -1.843 5.939 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.036 -2.448 4.767 1.00 0.00 H new ATOM 552 N GLN A 39 -2.241 -3.333 7.397 1.00 0.00 N ATOM 553 CA GLN A 39 -1.499 -3.448 8.647 1.00 0.00 C ATOM 554 C GLN A 39 -2.437 -3.742 9.812 1.00 0.00 C ATOM 555 O GLN A 39 -2.206 -4.668 10.590 1.00 0.00 O ATOM 556 CB GLN A 39 -0.716 -2.163 8.919 1.00 0.00 C ATOM 557 CG GLN A 39 0.019 -2.168 10.250 1.00 0.00 C ATOM 558 CD GLN A 39 0.844 -0.915 10.467 1.00 0.00 C ATOM 559 OE1 GLN A 39 2.047 -0.896 10.205 1.00 0.00 O ATOM 560 NE2 GLN A 39 0.199 0.142 10.947 1.00 0.00 N ATOM 0 H GLN A 39 -1.981 -2.530 6.824 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.799 -4.278 8.550 1.00 0.00 H new ATOM 0 HB2 GLN A 39 0.005 -2.010 8.116 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.403 -1.317 8.896 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.704 -2.267 11.059 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.671 -3.040 10.297 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.799 0.082 11.150 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.701 1.014 11.113 1.00 0.00 H new ATOM 569 N ASP A 40 -3.496 -2.949 9.927 1.00 0.00 N ATOM 570 CA ASP A 40 -4.471 -3.124 10.998 1.00 0.00 C ATOM 571 C ASP A 40 -5.080 -4.522 10.954 1.00 0.00 C ATOM 572 O ASP A 40 -4.933 -5.305 11.893 1.00 0.00 O ATOM 573 CB ASP A 40 -5.574 -2.070 10.890 1.00 0.00 C ATOM 574 CG ASP A 40 -6.213 -1.763 12.230 1.00 0.00 C ATOM 575 OD1 ASP A 40 -5.652 -0.936 12.980 1.00 0.00 O ATOM 576 OD2 ASP A 40 -7.275 -2.347 12.529 1.00 0.00 O ATOM 0 H ASP A 40 -3.702 -2.178 9.292 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.955 -3.001 11.950 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.158 -1.154 10.471 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.340 -2.419 10.197 1.00 0.00 H new ATOM 581 N CYS A 41 -5.765 -4.829 9.858 1.00 0.00 N ATOM 582 CA CYS A 41 -6.399 -6.132 9.691 1.00 0.00 C ATOM 583 C CYS A 41 -5.467 -7.252 10.146 1.00 0.00 C ATOM 584 O CYS A 41 -5.886 -8.180 10.838 1.00 0.00 O ATOM 585 CB CYS A 41 -6.796 -6.346 8.229 1.00 0.00 C ATOM 586 SG CYS A 41 -8.314 -5.469 7.735 1.00 0.00 S ATOM 0 H CYS A 41 -5.896 -4.193 9.071 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.296 -6.154 10.311 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.976 -6.019 7.589 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.932 -7.413 8.053 1.00 0.00 H new ATOM 591 N PHE A 42 -4.202 -7.158 9.752 1.00 0.00 N ATOM 592 CA PHE A 42 -3.210 -8.163 10.119 1.00 0.00 C ATOM 593 C PHE A 42 -3.008 -8.201 11.631 1.00 0.00 C ATOM 594 O PHE A 42 -3.187 -9.241 12.265 1.00 0.00 O ATOM 595 CB PHE A 42 -1.879 -7.874 9.422 1.00 0.00 C ATOM 596 CG PHE A 42 -0.987 -9.077 9.312 1.00 0.00 C ATOM 597 CD1 PHE A 42 -1.465 -10.265 8.783 1.00 0.00 C ATOM 598 CD2 PHE A 42 0.330 -9.021 9.738 1.00 0.00 C ATOM 599 CE1 PHE A 42 -0.647 -11.374 8.682 1.00 0.00 C ATOM 600 CE2 PHE A 42 1.154 -10.126 9.639 1.00 0.00 C ATOM 601 CZ PHE A 42 0.665 -11.304 9.109 1.00 0.00 C ATOM 0 H PHE A 42 -3.839 -6.397 9.179 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.578 -9.136 9.795 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.078 -7.486 8.423 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.354 -7.091 9.969 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.489 -10.325 8.446 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.718 -8.102 10.153 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.033 -12.295 8.270 1.00 0.00 H new ATOM 0 HE2 PHE A 42 2.179 -10.069 9.975 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.307 -12.169 9.029 1.00 0.00 H new ATOM 611 N TRP A 43 -2.633 -7.061 12.200 1.00 0.00 N ATOM 612 CA TRP A 43 -2.405 -6.964 13.637 1.00 0.00 C ATOM 613 C TRP A 43 -3.525 -7.649 14.414 1.00 0.00 C ATOM 614 O TRP A 43 -3.271 -8.395 15.359 1.00 0.00 O ATOM 615 CB TRP A 43 -2.298 -5.498 14.060 1.00 0.00 C ATOM 616 CG TRP A 43 -0.938 -4.911 13.827 1.00 0.00 C ATOM 617 CD1 TRP A 43 -0.181 -5.020 12.696 1.00 0.00 C ATOM 618 CD2 TRP A 43 -0.174 -4.127 14.750 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.008 -4.350 12.860 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.036 -3.793 14.111 1.00 0.00 C ATOM 621 CE3 TRP A 43 -0.396 -3.672 16.053 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.019 -3.027 14.732 1.00 0.00 C ATOM 623 CZ3 TRP A 43 0.581 -2.912 16.668 1.00 0.00 C ATOM 624 CH2 TRP A 43 1.776 -2.595 16.007 1.00 0.00 C ATOM 0 H TRP A 43 -2.481 -6.192 11.689 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.467 -7.470 13.865 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -3.037 -4.914 13.511 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.546 -5.413 15.118 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.473 -5.554 11.804 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.749 -4.279 12.163 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.314 -3.910 16.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 2.941 -2.783 14.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.421 -2.556 17.675 1.00 0.00 H new ATOM 0 HH2 TRP A 43 2.519 -1.998 16.514 1.00 0.00 H new ATOM 635 N ARG A 44 -4.764 -7.389 14.009 1.00 0.00 N ATOM 636 CA ARG A 44 -5.922 -7.980 14.668 1.00 0.00 C ATOM 637 C ARG A 44 -6.077 -9.449 14.282 1.00 0.00 C ATOM 638 O ARG A 44 -6.430 -10.285 15.112 1.00 0.00 O ATOM 639 CB ARG A 44 -7.192 -7.209 14.302 1.00 0.00 C ATOM 640 CG ARG A 44 -7.130 -5.732 14.654 1.00 0.00 C ATOM 641 CD ARG A 44 -7.384 -5.501 16.135 1.00 0.00 C ATOM 642 NE ARG A 44 -7.111 -4.122 16.529 1.00 0.00 N ATOM 643 CZ ARG A 44 -6.832 -3.755 17.775 1.00 0.00 C ATOM 644 NH1 ARG A 44 -6.790 -4.660 18.743 1.00 0.00 N ATOM 645 NH2 ARG A 44 -6.594 -2.480 18.055 1.00 0.00 N ATOM 0 H ARG A 44 -4.991 -6.773 13.228 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.766 -7.920 15.745 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.374 -7.312 13.232 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -8.042 -7.661 14.814 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.152 -5.334 14.385 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.869 -5.186 14.068 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.420 -5.746 16.367 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.758 -6.176 16.720 1.00 0.00 H new ATOM 0 HE ARG A 44 -7.136 -3.401 15.808 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.972 -5.641 18.532 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -6.575 -4.375 19.699 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -6.625 -1.781 17.313 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.380 -2.199 19.012 1.00 0.00 H new ATOM 659 N GLY A 45 -5.811 -9.754 13.015 1.00 0.00 N ATOM 660 CA GLY A 45 -5.927 -11.121 12.541 1.00 0.00 C ATOM 661 C GLY A 45 -7.315 -11.438 12.021 1.00 0.00 C ATOM 662 O GLY A 45 -8.283 -11.453 12.782 1.00 0.00 O ATOM 0 H GLY A 45 -5.517 -9.079 12.309 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.198 -11.291 11.749 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.681 -11.806 13.353 1.00 0.00 H new ATOM 666 N HIS A 46 -7.413 -11.691 10.720 1.00 0.00 N ATOM 667 CA HIS A 46 -8.694 -12.008 10.098 1.00 0.00 C ATOM 668 C HIS A 46 -8.635 -13.359 9.391 1.00 0.00 C ATOM 669 O HIS A 46 -7.570 -13.797 8.958 1.00 0.00 O ATOM 670 CB HIS A 46 -9.086 -10.916 9.102 1.00 0.00 C ATOM 671 CG HIS A 46 -9.466 -9.621 9.753 1.00 0.00 C ATOM 672 ND1 HIS A 46 -9.713 -9.321 11.049 1.00 0.00 N flip ATOM 673 CD2 HIS A 46 -9.633 -8.447 9.050 1.00 0.00 C flip ATOM 674 CE1 HIS A 46 -10.020 -7.984 11.106 1.00 0.00 C flip ATOM 675 NE2 HIS A 46 -9.964 -7.479 9.887 1.00 0.00 N flip ATOM 0 H HIS A 46 -6.622 -11.683 10.076 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.448 -12.061 10.884 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.253 -10.740 8.421 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.922 -11.269 8.498 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -9.678 -9.968 11.837 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -9.512 -8.336 7.983 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.267 -7.434 12.002 1.00 0.00 H new ATOM 683 N ALA A 47 -9.786 -14.015 9.280 1.00 0.00 N ATOM 684 CA ALA A 47 -9.864 -15.314 8.625 1.00 0.00 C ATOM 685 C ALA A 47 -11.309 -15.794 8.528 1.00 0.00 C ATOM 686 O ALA A 47 -12.238 -15.072 8.888 1.00 0.00 O ATOM 687 CB ALA A 47 -9.017 -16.334 9.372 1.00 0.00 C ATOM 0 H ALA A 47 -10.677 -13.668 9.635 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.475 -15.206 7.613 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.085 -17.300 8.871 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.978 -16.004 9.385 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.381 -16.429 10.395 1.00 0.00 H new ATOM 693 N GLY A 48 -11.490 -17.017 8.039 1.00 0.00 N ATOM 694 CA GLY A 48 -12.824 -17.571 7.903 1.00 0.00 C ATOM 695 C GLY A 48 -12.814 -18.976 7.335 1.00 0.00 C ATOM 696 O GLY A 48 -11.759 -19.502 6.981 1.00 0.00 O ATOM 0 H GLY A 48 -10.737 -17.634 7.735 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.311 -17.580 8.878 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.418 -16.925 7.256 1.00 0.00 H new ATOM 700 N GLY A 49 -13.992 -19.587 7.248 1.00 0.00 N ATOM 701 CA GLY A 49 -14.091 -20.935 6.720 1.00 0.00 C ATOM 702 C GLY A 49 -13.109 -21.191 5.594 1.00 0.00 C ATOM 703 O GLY A 49 -12.644 -22.315 5.409 1.00 0.00 O ATOM 0 H GLY A 49 -14.879 -19.172 7.534 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -13.913 -21.650 7.523 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.105 -21.107 6.359 1.00 0.00 H new ATOM 707 N SER A 50 -12.794 -20.144 4.837 1.00 0.00 N ATOM 708 CA SER A 50 -11.866 -20.262 3.718 1.00 0.00 C ATOM 709 C SER A 50 -10.441 -19.944 4.160 1.00 0.00 C ATOM 710 O SER A 50 -9.613 -20.842 4.321 1.00 0.00 O ATOM 711 CB SER A 50 -12.281 -19.324 2.583 1.00 0.00 C ATOM 712 OG SER A 50 -13.598 -19.608 2.143 1.00 0.00 O ATOM 0 H SER A 50 -13.168 -19.205 4.978 1.00 0.00 H new ATOM 0 HA SER A 50 -11.896 -21.291 3.359 1.00 0.00 H new ATOM 0 HB2 SER A 50 -12.222 -18.290 2.922 1.00 0.00 H new ATOM 0 HB3 SER A 50 -11.586 -19.426 1.750 1.00 0.00 H new ATOM 0 HG SER A 50 -13.840 -18.994 1.419 1.00 0.00 H new ATOM 718 N HIS A 51 -10.160 -18.659 4.354 1.00 0.00 N ATOM 719 CA HIS A 51 -8.835 -18.221 4.778 1.00 0.00 C ATOM 720 C HIS A 51 -8.520 -18.725 6.183 1.00 0.00 C ATOM 721 O HIS A 51 -9.423 -18.974 6.981 1.00 0.00 O ATOM 722 CB HIS A 51 -8.742 -16.696 4.738 1.00 0.00 C ATOM 723 CG HIS A 51 -7.395 -16.167 5.125 1.00 0.00 C ATOM 724 ND1 HIS A 51 -6.311 -16.175 4.273 1.00 0.00 N ATOM 725 CD2 HIS A 51 -6.960 -15.612 6.280 1.00 0.00 C ATOM 726 CE1 HIS A 51 -5.267 -15.649 4.888 1.00 0.00 C ATOM 727 NE2 HIS A 51 -5.635 -15.298 6.107 1.00 0.00 N ATOM 0 H HIS A 51 -10.832 -17.903 4.224 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.103 -18.640 4.088 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -8.983 -16.352 3.732 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.494 -16.277 5.407 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -7.546 -15.447 7.172 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.280 -15.527 4.466 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -5.032 -14.864 6.806 1.00 0.00 H new ATOM 735 N SER A 52 -7.232 -18.874 6.478 1.00 0.00 N ATOM 736 CA SER A 52 -6.798 -19.353 7.785 1.00 0.00 C ATOM 737 C SER A 52 -5.925 -18.314 8.482 1.00 0.00 C ATOM 738 O SER A 52 -4.997 -17.767 7.887 1.00 0.00 O ATOM 739 CB SER A 52 -6.028 -20.667 7.640 1.00 0.00 C ATOM 740 OG SER A 52 -5.865 -21.304 8.896 1.00 0.00 O ATOM 0 H SER A 52 -6.471 -18.670 5.830 1.00 0.00 H new ATOM 0 HA SER A 52 -7.685 -19.525 8.394 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.560 -21.331 6.958 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.051 -20.473 7.198 1.00 0.00 H new ATOM 0 HG SER A 52 -5.372 -22.142 8.776 1.00 0.00 H new ATOM 746 N ASN A 53 -6.230 -18.046 9.747 1.00 0.00 N ATOM 747 CA ASN A 53 -5.475 -17.072 10.527 1.00 0.00 C ATOM 748 C ASN A 53 -3.976 -17.337 10.422 1.00 0.00 C ATOM 749 O ASN A 53 -3.163 -16.432 10.605 1.00 0.00 O ATOM 750 CB ASN A 53 -5.911 -17.113 11.993 1.00 0.00 C ATOM 751 CG ASN A 53 -5.757 -18.492 12.603 1.00 0.00 C ATOM 752 OD1 ASN A 53 -5.796 -19.502 11.901 1.00 0.00 O ATOM 753 ND2 ASN A 53 -5.581 -18.540 13.919 1.00 0.00 N ATOM 0 H ASN A 53 -6.995 -18.490 10.254 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.680 -16.081 10.122 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.320 -16.398 12.565 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -6.952 -16.799 12.069 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -5.472 -19.440 14.386 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -5.555 -17.677 14.462 1.00 0.00 H new ATOM 760 N GLN A 54 -3.620 -18.583 10.127 1.00 0.00 N ATOM 761 CA GLN A 54 -2.219 -18.966 9.998 1.00 0.00 C ATOM 762 C GLN A 54 -1.634 -18.459 8.684 1.00 0.00 C ATOM 763 O GLN A 54 -0.454 -18.116 8.609 1.00 0.00 O ATOM 764 CB GLN A 54 -2.075 -20.487 10.081 1.00 0.00 C ATOM 765 CG GLN A 54 -2.348 -21.049 11.467 1.00 0.00 C ATOM 766 CD GLN A 54 -2.142 -22.549 11.539 1.00 0.00 C ATOM 767 OE1 GLN A 54 -1.065 -23.055 11.223 1.00 0.00 O ATOM 768 NE2 GLN A 54 -3.176 -23.270 11.957 1.00 0.00 N ATOM 0 H GLN A 54 -4.282 -19.344 9.973 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.667 -18.510 10.820 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.760 -20.948 9.370 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.066 -20.765 9.777 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.693 -20.561 12.188 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -3.372 -20.812 11.756 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -4.050 -22.809 12.209 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.096 -24.284 12.026 1.00 0.00 H new ATOM 777 N HIS A 55 -2.467 -18.415 7.649 1.00 0.00 N ATOM 778 CA HIS A 55 -2.033 -17.949 6.337 1.00 0.00 C ATOM 779 C HIS A 55 -1.303 -16.614 6.449 1.00 0.00 C ATOM 780 O HIS A 55 -1.874 -15.621 6.900 1.00 0.00 O ATOM 781 CB HIS A 55 -3.232 -17.812 5.398 1.00 0.00 C ATOM 782 CG HIS A 55 -3.701 -19.116 4.832 1.00 0.00 C ATOM 783 ND1 HIS A 55 -4.622 -19.205 3.809 1.00 0.00 N ATOM 784 CD2 HIS A 55 -3.370 -20.390 5.149 1.00 0.00 C ATOM 785 CE1 HIS A 55 -4.839 -20.476 3.523 1.00 0.00 C ATOM 786 NE2 HIS A 55 -4.091 -21.216 4.322 1.00 0.00 N ATOM 0 H HIS A 55 -3.446 -18.696 7.694 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.343 -18.687 5.927 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.054 -17.343 5.938 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -2.967 -17.144 4.579 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -2.669 -20.699 5.911 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.513 -20.847 2.765 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -4.055 -22.235 4.324 1.00 0.00 H new ATOM 794 N GLN A 56 -0.040 -16.599 6.036 1.00 0.00 N ATOM 795 CA GLN A 56 0.767 -15.386 6.092 1.00 0.00 C ATOM 796 C GLN A 56 0.473 -14.481 4.899 1.00 0.00 C ATOM 797 O GLN A 56 0.236 -14.958 3.790 1.00 0.00 O ATOM 798 CB GLN A 56 2.255 -15.738 6.125 1.00 0.00 C ATOM 799 CG GLN A 56 2.752 -16.150 7.501 1.00 0.00 C ATOM 800 CD GLN A 56 3.914 -17.122 7.435 1.00 0.00 C ATOM 801 OE1 GLN A 56 4.776 -17.019 6.562 1.00 0.00 O ATOM 802 NE2 GLN A 56 3.943 -18.074 8.361 1.00 0.00 N ATOM 0 H GLN A 56 0.446 -17.413 5.659 1.00 0.00 H new ATOM 0 HA GLN A 56 0.508 -14.850 7.005 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.444 -16.549 5.422 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.831 -14.878 5.782 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.057 -15.262 8.054 1.00 0.00 H new ATOM 0 HG3 GLN A 56 1.933 -16.606 8.057 1.00 0.00 H new ATOM 0 HE21 GLN A 56 3.208 -18.122 9.066 1.00 0.00 H new ATOM 0 HE22 GLN A 56 4.701 -18.757 8.367 1.00 0.00 H new ATOM 811 N MET A 57 0.490 -13.174 5.136 1.00 0.00 N ATOM 812 CA MET A 57 0.225 -12.203 4.081 1.00 0.00 C ATOM 813 C MET A 57 1.528 -11.634 3.527 1.00 0.00 C ATOM 814 O MET A 57 2.432 -11.276 4.283 1.00 0.00 O ATOM 815 CB MET A 57 -0.656 -11.070 4.609 1.00 0.00 C ATOM 816 CG MET A 57 -1.845 -11.554 5.424 1.00 0.00 C ATOM 817 SD MET A 57 -3.110 -12.339 4.407 1.00 0.00 S ATOM 818 CE MET A 57 -4.012 -10.907 3.823 1.00 0.00 C ATOM 0 H MET A 57 0.684 -12.763 6.049 1.00 0.00 H new ATOM 0 HA MET A 57 -0.300 -12.715 3.275 1.00 0.00 H new ATOM 0 HB2 MET A 57 -0.050 -10.406 5.225 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.019 -10.480 3.767 1.00 0.00 H new ATOM 0 HG2 MET A 57 -1.500 -12.261 6.178 1.00 0.00 H new ATOM 0 HG3 MET A 57 -2.284 -10.710 5.956 1.00 0.00 H new ATOM 0 HE1 MET A 57 -5.054 -10.982 4.134 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.572 -10.003 4.244 1.00 0.00 H new ATOM 0 HE3 MET A 57 -3.960 -10.863 2.735 1.00 0.00 H new ATOM 828 N LYS A 58 1.618 -11.552 2.204 1.00 0.00 N ATOM 829 CA LYS A 58 2.809 -11.026 1.548 1.00 0.00 C ATOM 830 C LYS A 58 2.616 -9.563 1.163 1.00 0.00 C ATOM 831 O LYS A 58 1.526 -9.156 0.763 1.00 0.00 O ATOM 832 CB LYS A 58 3.139 -11.853 0.304 1.00 0.00 C ATOM 833 CG LYS A 58 3.235 -13.345 0.572 1.00 0.00 C ATOM 834 CD LYS A 58 3.509 -14.124 -0.703 1.00 0.00 C ATOM 835 CE LYS A 58 2.316 -14.086 -1.646 1.00 0.00 C ATOM 836 NZ LYS A 58 2.285 -15.271 -2.548 1.00 0.00 N ATOM 0 H LYS A 58 0.879 -11.844 1.564 1.00 0.00 H new ATOM 0 HA LYS A 58 3.640 -11.092 2.251 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.374 -11.677 -0.452 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.085 -11.506 -0.112 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.029 -13.536 1.294 1.00 0.00 H new ATOM 0 HG3 LYS A 58 2.306 -13.695 1.021 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.383 -13.709 -1.204 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.745 -15.159 -0.455 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.395 -14.048 -1.065 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.354 -13.175 -2.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.458 -15.208 -3.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 3.153 -15.294 -3.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.223 -16.139 -1.979 1.00 0.00 H new ATOM 850 N GLU A 59 3.682 -8.778 1.285 1.00 0.00 N ATOM 851 CA GLU A 59 3.629 -7.360 0.949 1.00 0.00 C ATOM 852 C GLU A 59 3.588 -7.161 -0.564 1.00 0.00 C ATOM 853 O GLU A 59 4.457 -7.646 -1.289 1.00 0.00 O ATOM 854 CB GLU A 59 4.836 -6.627 1.538 1.00 0.00 C ATOM 855 CG GLU A 59 5.087 -6.947 3.002 1.00 0.00 C ATOM 856 CD GLU A 59 6.335 -6.275 3.540 1.00 0.00 C ATOM 857 OE1 GLU A 59 6.828 -5.330 2.890 1.00 0.00 O ATOM 858 OE2 GLU A 59 6.819 -6.695 4.612 1.00 0.00 O ATOM 0 H GLU A 59 4.592 -9.100 1.614 1.00 0.00 H new ATOM 0 HA GLU A 59 2.717 -6.945 1.378 1.00 0.00 H new ATOM 0 HB2 GLU A 59 5.724 -6.885 0.961 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.686 -5.553 1.430 1.00 0.00 H new ATOM 0 HG2 GLU A 59 4.226 -6.632 3.592 1.00 0.00 H new ATOM 0 HG3 GLU A 59 5.179 -8.026 3.124 1.00 0.00 H new ATOM 865 N TYR A 60 2.572 -6.444 -1.033 1.00 0.00 N ATOM 866 CA TYR A 60 2.415 -6.183 -2.459 1.00 0.00 C ATOM 867 C TYR A 60 2.504 -4.689 -2.752 1.00 0.00 C ATOM 868 O TYR A 60 1.736 -3.891 -2.213 1.00 0.00 O ATOM 869 CB TYR A 60 1.077 -6.733 -2.955 1.00 0.00 C ATOM 870 CG TYR A 60 1.154 -8.159 -3.450 1.00 0.00 C ATOM 871 CD1 TYR A 60 1.125 -9.227 -2.561 1.00 0.00 C ATOM 872 CD2 TYR A 60 1.257 -8.440 -4.807 1.00 0.00 C ATOM 873 CE1 TYR A 60 1.196 -10.532 -3.008 1.00 0.00 C ATOM 874 CE2 TYR A 60 1.327 -9.742 -5.264 1.00 0.00 C ATOM 875 CZ TYR A 60 1.297 -10.784 -4.361 1.00 0.00 C ATOM 876 OH TYR A 60 1.368 -12.082 -4.812 1.00 0.00 O ATOM 0 H TYR A 60 1.845 -6.034 -0.447 1.00 0.00 H new ATOM 0 HA TYR A 60 3.225 -6.687 -2.986 1.00 0.00 H new ATOM 0 HB2 TYR A 60 0.349 -6.677 -2.146 1.00 0.00 H new ATOM 0 HB3 TYR A 60 0.709 -6.097 -3.760 1.00 0.00 H new ATOM 0 HD1 TYR A 60 1.046 -9.033 -1.502 1.00 0.00 H new ATOM 0 HD2 TYR A 60 1.283 -7.626 -5.517 1.00 0.00 H new ATOM 0 HE1 TYR A 60 1.173 -11.350 -2.303 1.00 0.00 H new ATOM 0 HE2 TYR A 60 1.405 -9.943 -6.322 1.00 0.00 H new ATOM 0 HH TYR A 60 1.434 -12.085 -5.790 1.00 0.00 H new ATOM 886 N THR A 61 3.447 -4.316 -3.611 1.00 0.00 N ATOM 887 CA THR A 61 3.639 -2.918 -3.977 1.00 0.00 C ATOM 888 C THR A 61 2.618 -2.478 -5.020 1.00 0.00 C ATOM 889 O THR A 61 2.916 -2.433 -6.214 1.00 0.00 O ATOM 890 CB THR A 61 5.056 -2.670 -4.526 1.00 0.00 C ATOM 891 OG1 THR A 61 5.270 -3.456 -5.704 1.00 0.00 O ATOM 892 CG2 THR A 61 6.109 -3.015 -3.483 1.00 0.00 C ATOM 0 H THR A 61 4.090 -4.963 -4.067 1.00 0.00 H new ATOM 0 HA THR A 61 3.502 -2.332 -3.068 1.00 0.00 H new ATOM 0 HB THR A 61 5.145 -1.612 -4.774 1.00 0.00 H new ATOM 0 HG1 THR A 61 4.513 -3.341 -6.316 1.00 0.00 H new ATOM 0 HG21 THR A 61 7.102 -2.832 -3.894 1.00 0.00 H new ATOM 0 HG22 THR A 61 5.962 -2.395 -2.599 1.00 0.00 H new ATOM 0 HG23 THR A 61 6.018 -4.066 -3.208 1.00 0.00 H new ATOM 900 N SER A 62 1.413 -2.154 -4.562 1.00 0.00 N ATOM 901 CA SER A 62 0.346 -1.720 -5.457 1.00 0.00 C ATOM 902 C SER A 62 0.143 -0.211 -5.368 1.00 0.00 C ATOM 903 O SER A 62 0.284 0.505 -6.360 1.00 0.00 O ATOM 904 CB SER A 62 -0.959 -2.443 -5.117 1.00 0.00 C ATOM 905 OG SER A 62 -2.016 -2.006 -5.953 1.00 0.00 O ATOM 0 H SER A 62 1.151 -2.184 -3.577 1.00 0.00 H new ATOM 0 HA SER A 62 0.636 -1.970 -6.477 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.823 -3.519 -5.230 1.00 0.00 H new ATOM 0 HB3 SER A 62 -1.218 -2.262 -4.074 1.00 0.00 H new ATOM 0 HG SER A 62 -2.261 -2.724 -6.573 1.00 0.00 H new ATOM 911 N TRP A 63 -0.189 0.266 -4.173 1.00 0.00 N ATOM 912 CA TRP A 63 -0.412 1.690 -3.954 1.00 0.00 C ATOM 913 C TRP A 63 0.833 2.353 -3.374 1.00 0.00 C ATOM 914 O TRP A 63 0.909 3.581 -3.359 1.00 0.00 O ATOM 915 CB TRP A 63 -1.601 1.902 -3.016 1.00 0.00 C ATOM 916 CG TRP A 63 -1.460 1.188 -1.706 1.00 0.00 C ATOM 917 CD1 TRP A 63 -0.295 0.834 -1.087 1.00 0.00 C ATOM 918 CD2 TRP A 63 -2.520 0.740 -0.855 1.00 0.00 C ATOM 919 NE1 TRP A 63 -0.568 0.192 0.097 1.00 0.00 N ATOM 920 CE2 TRP A 63 -1.925 0.123 0.263 1.00 0.00 C ATOM 921 CE3 TRP A 63 -3.915 0.801 -0.928 1.00 0.00 C ATOM 922 CZ2 TRP A 63 -2.678 -0.428 1.297 1.00 0.00 C ATOM 923 CZ3 TRP A 63 -4.660 0.253 0.099 1.00 0.00 C ATOM 924 CH2 TRP A 63 -4.041 -0.354 1.199 1.00 0.00 C ATOM 0 H TRP A 63 -0.309 -0.313 -3.342 1.00 0.00 H new ATOM 0 HA TRP A 63 -0.631 2.151 -4.917 1.00 0.00 H new ATOM 0 HB2 TRP A 63 -1.721 2.969 -2.829 1.00 0.00 H new ATOM 0 HB3 TRP A 63 -2.510 1.561 -3.511 1.00 0.00 H new ATOM 0 HD1 TRP A 63 0.695 1.030 -1.471 1.00 0.00 H new ATOM 0 HE1 TRP A 63 0.128 -0.174 0.747 1.00 0.00 H new ATOM 0 HE3 TRP A 63 -4.402 1.268 -1.772 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 -2.203 -0.897 2.146 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 -5.738 0.294 0.053 1.00 0.00 H new ATOM 0 HH2 TRP A 63 -4.652 -0.772 1.986 1.00 0.00 H new TER 935 TRP A 63 HETATM 936 ZN ZN A 201 -7.886 -3.588 6.584 1.00 0.00 ZN HETATM 937 ZN ZN A 401 -5.307 -17.441 3.002 1.00 0.00 ZN