USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 23 ASN : amide:sc= -4.59! C(o=-4.7!,f=-7.4!) USER MOD Set 1.2: A 24 THR OG1 : rot -66:sc= -0.0517 USER MOD Set 1.3: A 26 SER OG : rot 180:sc= -0.0113 USER MOD Set 1.4: A 27 ASN : amide:sc= 0 X(o=-4.7,f=-4.7) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 31:sc= 0.425 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 29:sc= 0.221 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -165:sc= -0.0036 (180deg=-0.0868) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 34 THR OG1 : rot -56:sc= 1.09 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.192 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.151 -27.867 15.304 1.00 0.00 N ATOM 2 CA GLY A 1 7.727 -28.135 15.391 1.00 0.00 C ATOM 3 C GLY A 1 6.890 -27.011 14.814 1.00 0.00 C ATOM 4 O GLY A 1 6.136 -26.357 15.534 1.00 0.00 O ATOM 0 H1 GLY A 1 9.680 -28.664 15.711 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.421 -27.746 14.307 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.374 -26.999 15.831 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.502 -29.061 14.861 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.452 -28.290 16.434 1.00 0.00 H new ATOM 8 N SER A 2 7.022 -26.786 13.511 1.00 0.00 N ATOM 9 CA SER A 2 6.275 -25.729 12.838 1.00 0.00 C ATOM 10 C SER A 2 4.842 -26.172 12.556 1.00 0.00 C ATOM 11 O SER A 2 4.612 -27.161 11.860 1.00 0.00 O ATOM 12 CB SER A 2 6.967 -25.340 11.530 1.00 0.00 C ATOM 13 OG SER A 2 6.998 -26.429 10.625 1.00 0.00 O ATOM 0 H SER A 2 7.639 -27.321 12.900 1.00 0.00 H new ATOM 0 HA SER A 2 6.246 -24.862 13.498 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.444 -24.499 11.074 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.984 -25.007 11.738 1.00 0.00 H new ATOM 0 HG SER A 2 6.213 -26.997 10.770 1.00 0.00 H new ATOM 19 N SER A 3 3.883 -25.432 13.101 1.00 0.00 N ATOM 20 CA SER A 3 2.472 -25.749 12.912 1.00 0.00 C ATOM 21 C SER A 3 1.700 -24.525 12.430 1.00 0.00 C ATOM 22 O SER A 3 1.892 -23.418 12.932 1.00 0.00 O ATOM 23 CB SER A 3 1.865 -26.267 14.218 1.00 0.00 C ATOM 24 OG SER A 3 2.124 -27.650 14.387 1.00 0.00 O ATOM 0 H SER A 3 4.057 -24.608 13.677 1.00 0.00 H new ATOM 0 HA SER A 3 2.398 -26.526 12.151 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.277 -25.711 15.060 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.789 -26.093 14.217 1.00 0.00 H new ATOM 0 HG SER A 3 1.728 -27.957 15.229 1.00 0.00 H new ATOM 30 N GLY A 4 0.824 -24.733 11.451 1.00 0.00 N ATOM 31 CA GLY A 4 0.036 -23.639 10.916 1.00 0.00 C ATOM 32 C GLY A 4 -0.189 -23.762 9.422 1.00 0.00 C ATOM 33 O GLY A 4 0.759 -23.948 8.658 1.00 0.00 O ATOM 0 H GLY A 4 0.647 -25.640 11.019 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.928 -23.607 11.424 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.539 -22.696 11.128 1.00 0.00 H new ATOM 37 N SER A 5 -1.446 -23.661 9.004 1.00 0.00 N ATOM 38 CA SER A 5 -1.793 -23.768 7.591 1.00 0.00 C ATOM 39 C SER A 5 -1.736 -22.403 6.913 1.00 0.00 C ATOM 40 O SER A 5 -2.373 -21.448 7.359 1.00 0.00 O ATOM 41 CB SER A 5 -3.190 -24.371 7.432 1.00 0.00 C ATOM 42 OG SER A 5 -4.149 -23.640 8.177 1.00 0.00 O ATOM 0 H SER A 5 -2.242 -23.505 9.623 1.00 0.00 H new ATOM 0 HA SER A 5 -1.065 -24.423 7.112 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.470 -24.376 6.379 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.181 -25.409 7.764 1.00 0.00 H new ATOM 0 HG SER A 5 -3.861 -22.707 8.254 1.00 0.00 H new ATOM 48 N SER A 6 -0.968 -22.318 5.831 1.00 0.00 N ATOM 49 CA SER A 6 -0.823 -21.070 5.092 1.00 0.00 C ATOM 50 C SER A 6 -2.183 -20.545 4.640 1.00 0.00 C ATOM 51 O SER A 6 -2.591 -19.446 5.012 1.00 0.00 O ATOM 52 CB SER A 6 0.087 -21.273 3.879 1.00 0.00 C ATOM 53 OG SER A 6 0.559 -20.033 3.382 1.00 0.00 O ATOM 0 H SER A 6 -0.437 -23.099 5.447 1.00 0.00 H new ATOM 0 HA SER A 6 -0.371 -20.334 5.757 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.932 -21.903 4.156 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.458 -21.799 3.095 1.00 0.00 H new ATOM 0 HG SER A 6 1.140 -20.190 2.608 1.00 0.00 H new ATOM 59 N GLY A 7 -2.879 -21.341 3.835 1.00 0.00 N ATOM 60 CA GLY A 7 -4.185 -20.941 3.344 1.00 0.00 C ATOM 61 C GLY A 7 -4.101 -20.122 2.072 1.00 0.00 C ATOM 62 O GLY A 7 -3.194 -19.306 1.908 1.00 0.00 O ATOM 0 H GLY A 7 -2.562 -22.256 3.514 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.789 -21.830 3.161 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.697 -20.361 4.112 1.00 0.00 H new ATOM 66 N THR A 8 -5.048 -20.341 1.165 1.00 0.00 N ATOM 67 CA THR A 8 -5.076 -19.619 -0.101 1.00 0.00 C ATOM 68 C THR A 8 -5.939 -18.367 -0.001 1.00 0.00 C ATOM 69 O THR A 8 -6.752 -18.089 -0.882 1.00 0.00 O ATOM 70 CB THR A 8 -5.608 -20.506 -1.242 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.068 -21.827 -1.128 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.246 -19.919 -2.598 1.00 0.00 C ATOM 0 H THR A 8 -5.806 -21.013 1.284 1.00 0.00 H new ATOM 0 HA THR A 8 -4.048 -19.332 -0.323 1.00 0.00 H new ATOM 0 HB THR A 8 -6.694 -20.550 -1.162 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.412 -22.385 -1.856 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.632 -20.563 -3.388 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.684 -18.925 -2.693 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.162 -19.848 -2.686 1.00 0.00 H new ATOM 80 N GLY A 9 -5.758 -17.612 1.079 1.00 0.00 N ATOM 81 CA GLY A 9 -6.527 -16.398 1.273 1.00 0.00 C ATOM 82 C GLY A 9 -5.657 -15.212 1.639 1.00 0.00 C ATOM 83 O GLY A 9 -5.199 -15.098 2.776 1.00 0.00 O ATOM 0 H GLY A 9 -5.092 -17.820 1.823 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.079 -16.172 0.361 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.264 -16.560 2.060 1.00 0.00 H new ATOM 87 N GLU A 10 -5.427 -14.328 0.674 1.00 0.00 N ATOM 88 CA GLU A 10 -4.602 -13.147 0.901 1.00 0.00 C ATOM 89 C GLU A 10 -5.346 -11.878 0.492 1.00 0.00 C ATOM 90 O GLU A 10 -6.409 -11.939 -0.125 1.00 0.00 O ATOM 91 CB GLU A 10 -3.290 -13.255 0.121 1.00 0.00 C ATOM 92 CG GLU A 10 -3.462 -13.120 -1.382 1.00 0.00 C ATOM 93 CD GLU A 10 -2.274 -13.657 -2.156 1.00 0.00 C ATOM 94 OE1 GLU A 10 -1.703 -14.682 -1.731 1.00 0.00 O ATOM 95 OE2 GLU A 10 -1.917 -13.052 -3.189 1.00 0.00 O ATOM 0 H GLU A 10 -5.800 -14.407 -0.272 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.379 -13.091 1.966 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.605 -12.483 0.470 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.825 -14.216 0.340 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.362 -13.652 -1.690 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.610 -12.070 -1.634 1.00 0.00 H new ATOM 102 N LYS A 11 -4.778 -10.729 0.842 1.00 0.00 N ATOM 103 CA LYS A 11 -5.385 -9.444 0.513 1.00 0.00 C ATOM 104 C LYS A 11 -5.083 -9.054 -0.931 1.00 0.00 C ATOM 105 O LYS A 11 -4.090 -9.482 -1.520 1.00 0.00 O ATOM 106 CB LYS A 11 -4.875 -8.358 1.463 1.00 0.00 C ATOM 107 CG LYS A 11 -5.551 -8.374 2.823 1.00 0.00 C ATOM 108 CD LYS A 11 -6.995 -7.911 2.734 1.00 0.00 C ATOM 109 CE LYS A 11 -7.847 -8.530 3.831 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.132 -9.968 3.568 1.00 0.00 N ATOM 0 H LYS A 11 -3.898 -10.661 1.353 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.465 -9.540 0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.801 -8.481 1.599 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.028 -7.382 1.002 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.516 -9.382 3.236 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.003 -7.729 3.510 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.035 -6.824 2.810 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.404 -8.178 1.760 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.335 -8.431 4.788 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.786 -7.983 3.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.908 -10.286 4.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.407 -10.091 2.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.281 -10.532 3.764 1.00 0.00 H new ATOM 124 N PRO A 12 -5.958 -8.222 -1.515 1.00 0.00 N ATOM 125 CA PRO A 12 -5.804 -7.755 -2.896 1.00 0.00 C ATOM 126 C PRO A 12 -4.633 -6.793 -3.056 1.00 0.00 C ATOM 127 O PRO A 12 -4.099 -6.625 -4.153 1.00 0.00 O ATOM 128 CB PRO A 12 -7.127 -7.039 -3.177 1.00 0.00 C ATOM 129 CG PRO A 12 -7.620 -6.613 -1.837 1.00 0.00 C ATOM 130 CD PRO A 12 -7.164 -7.673 -0.873 1.00 0.00 C ATOM 0 HA PRO A 12 -5.593 -8.575 -3.582 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.982 -6.183 -3.836 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.839 -7.702 -3.668 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.217 -5.638 -1.564 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.706 -6.521 -1.832 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.942 -7.255 0.109 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.926 -8.439 -0.728 1.00 0.00 H new ATOM 138 N PHE A 13 -4.236 -6.163 -1.955 1.00 0.00 N ATOM 139 CA PHE A 13 -3.127 -5.216 -1.974 1.00 0.00 C ATOM 140 C PHE A 13 -2.100 -5.561 -0.900 1.00 0.00 C ATOM 141 O PHE A 13 -2.385 -5.482 0.295 1.00 0.00 O ATOM 142 CB PHE A 13 -3.642 -3.791 -1.763 1.00 0.00 C ATOM 143 CG PHE A 13 -4.808 -3.439 -2.642 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.610 -3.060 -3.960 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.103 -3.487 -2.150 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.681 -2.736 -4.772 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.177 -3.164 -2.957 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.966 -2.787 -4.269 1.00 0.00 C ATOM 0 H PHE A 13 -4.666 -6.291 -1.039 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.644 -5.280 -2.949 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.934 -3.669 -0.720 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.830 -3.088 -1.951 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.607 -3.017 -4.358 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.274 -3.780 -1.125 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.513 -2.444 -5.798 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.181 -3.206 -2.562 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.805 -2.533 -4.900 1.00 0.00 H new ATOM 158 N GLU A 14 -0.904 -5.945 -1.335 1.00 0.00 N ATOM 159 CA GLU A 14 0.166 -6.304 -0.411 1.00 0.00 C ATOM 160 C GLU A 14 1.410 -5.457 -0.663 1.00 0.00 C ATOM 161 O GLU A 14 1.832 -5.277 -1.806 1.00 0.00 O ATOM 162 CB GLU A 14 0.510 -7.789 -0.546 1.00 0.00 C ATOM 163 CG GLU A 14 1.610 -8.247 0.397 1.00 0.00 C ATOM 164 CD GLU A 14 2.324 -9.489 -0.098 1.00 0.00 C ATOM 165 OE1 GLU A 14 2.380 -9.691 -1.329 1.00 0.00 O ATOM 166 OE2 GLU A 14 2.827 -10.260 0.746 1.00 0.00 O ATOM 0 H GLU A 14 -0.652 -6.016 -2.321 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.184 -6.111 0.603 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.387 -8.380 -0.359 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.816 -7.991 -1.573 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.334 -7.442 0.522 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.182 -8.446 1.379 1.00 0.00 H new ATOM 173 N CYS A 15 1.993 -4.938 0.412 1.00 0.00 N ATOM 174 CA CYS A 15 3.187 -4.108 0.310 1.00 0.00 C ATOM 175 C CYS A 15 4.317 -4.865 -0.383 1.00 0.00 C ATOM 176 O CYS A 15 4.232 -6.076 -0.588 1.00 0.00 O ATOM 177 CB CYS A 15 3.640 -3.655 1.700 1.00 0.00 C ATOM 178 SG CYS A 15 4.717 -2.186 1.688 1.00 0.00 S ATOM 0 H CYS A 15 1.657 -5.078 1.365 1.00 0.00 H new ATOM 0 HA CYS A 15 2.939 -3.231 -0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.759 -3.442 2.306 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.169 -4.476 2.184 1.00 0.00 H new ATOM 183 N SER A 16 5.373 -4.142 -0.741 1.00 0.00 N ATOM 184 CA SER A 16 6.519 -4.744 -1.414 1.00 0.00 C ATOM 185 C SER A 16 7.725 -4.806 -0.482 1.00 0.00 C ATOM 186 O SER A 16 8.586 -5.674 -0.622 1.00 0.00 O ATOM 187 CB SER A 16 6.872 -3.949 -2.673 1.00 0.00 C ATOM 188 OG SER A 16 5.892 -4.127 -3.680 1.00 0.00 O ATOM 0 H SER A 16 5.459 -3.139 -0.577 1.00 0.00 H new ATOM 0 HA SER A 16 6.250 -5.761 -1.699 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.957 -2.891 -2.427 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.845 -4.268 -3.047 1.00 0.00 H new ATOM 0 HG SER A 16 6.140 -3.608 -4.473 1.00 0.00 H new ATOM 194 N GLU A 17 7.780 -3.878 0.468 1.00 0.00 N ATOM 195 CA GLU A 17 8.881 -3.827 1.422 1.00 0.00 C ATOM 196 C GLU A 17 8.625 -4.763 2.600 1.00 0.00 C ATOM 197 O GLU A 17 9.340 -5.746 2.793 1.00 0.00 O ATOM 198 CB GLU A 17 9.081 -2.396 1.928 1.00 0.00 C ATOM 199 CG GLU A 17 9.729 -1.475 0.908 1.00 0.00 C ATOM 200 CD GLU A 17 11.010 -2.049 0.334 1.00 0.00 C ATOM 201 OE1 GLU A 17 11.680 -2.829 1.042 1.00 0.00 O ATOM 202 OE2 GLU A 17 11.342 -1.718 -0.823 1.00 0.00 O ATOM 0 H GLU A 17 7.075 -3.152 0.597 1.00 0.00 H new ATOM 0 HA GLU A 17 9.786 -4.154 0.910 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.114 -1.983 2.216 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.697 -2.420 2.827 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.026 -1.285 0.097 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.944 -0.514 1.376 1.00 0.00 H new ATOM 209 N CYS A 18 7.599 -4.449 3.385 1.00 0.00 N ATOM 210 CA CYS A 18 7.247 -5.259 4.545 1.00 0.00 C ATOM 211 C CYS A 18 6.289 -6.381 4.154 1.00 0.00 C ATOM 212 O CYS A 18 6.121 -7.352 4.891 1.00 0.00 O ATOM 213 CB CYS A 18 6.613 -4.387 5.630 1.00 0.00 C ATOM 214 SG CYS A 18 5.023 -3.640 5.148 1.00 0.00 S ATOM 0 H CYS A 18 6.997 -3.639 3.238 1.00 0.00 H new ATOM 0 HA CYS A 18 8.161 -5.705 4.936 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.462 -4.991 6.525 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.310 -3.592 5.896 1.00 0.00 H new ATOM 219 N GLN A 19 5.664 -6.238 2.990 1.00 0.00 N ATOM 220 CA GLN A 19 4.722 -7.239 2.501 1.00 0.00 C ATOM 221 C GLN A 19 3.481 -7.296 3.386 1.00 0.00 C ATOM 222 O GLN A 19 2.878 -8.355 3.561 1.00 0.00 O ATOM 223 CB GLN A 19 5.389 -8.615 2.448 1.00 0.00 C ATOM 224 CG GLN A 19 6.699 -8.626 1.677 1.00 0.00 C ATOM 225 CD GLN A 19 6.972 -9.961 1.011 1.00 0.00 C ATOM 226 OE1 GLN A 19 7.574 -10.854 1.608 1.00 0.00 O ATOM 227 NE2 GLN A 19 6.528 -10.104 -0.233 1.00 0.00 N ATOM 0 H GLN A 19 5.792 -5.440 2.368 1.00 0.00 H new ATOM 0 HA GLN A 19 4.416 -6.953 1.495 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.573 -8.960 3.465 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.701 -9.326 1.990 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.677 -7.844 0.919 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.518 -8.388 2.356 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.034 -9.337 -0.689 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.681 -10.981 -0.732 1.00 0.00 H new ATOM 236 N LYS A 20 3.104 -6.150 3.942 1.00 0.00 N ATOM 237 CA LYS A 20 1.934 -6.068 4.809 1.00 0.00 C ATOM 238 C LYS A 20 0.653 -6.311 4.018 1.00 0.00 C ATOM 239 O LYS A 20 0.651 -6.251 2.788 1.00 0.00 O ATOM 240 CB LYS A 20 1.873 -4.698 5.490 1.00 0.00 C ATOM 241 CG LYS A 20 0.678 -4.530 6.411 1.00 0.00 C ATOM 242 CD LYS A 20 0.853 -3.341 7.341 1.00 0.00 C ATOM 243 CE LYS A 20 -0.033 -3.460 8.571 1.00 0.00 C ATOM 244 NZ LYS A 20 -0.251 -2.140 9.227 1.00 0.00 N ATOM 0 H LYS A 20 3.592 -5.264 3.808 1.00 0.00 H new ATOM 0 HA LYS A 20 2.023 -6.842 5.571 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.787 -4.546 6.063 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.843 -3.922 4.725 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.225 -4.397 5.816 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.541 -5.437 7.000 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.896 -3.269 7.648 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.614 -2.422 6.807 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.994 -3.887 8.286 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.424 -4.148 9.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.860 -2.263 10.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.664 -1.743 9.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.710 -1.491 8.557 1.00 0.00 H new ATOM 258 N ALA A 21 -0.435 -6.584 4.731 1.00 0.00 N ATOM 259 CA ALA A 21 -1.723 -6.832 4.095 1.00 0.00 C ATOM 260 C ALA A 21 -2.651 -5.633 4.248 1.00 0.00 C ATOM 261 O ALA A 21 -2.817 -5.100 5.346 1.00 0.00 O ATOM 262 CB ALA A 21 -2.368 -8.080 4.679 1.00 0.00 C ATOM 0 H ALA A 21 -0.450 -6.639 5.749 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.550 -6.990 3.030 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.329 -8.253 4.195 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.717 -8.938 4.511 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.520 -7.944 5.750 1.00 0.00 H new ATOM 268 N PHE A 22 -3.254 -5.211 3.142 1.00 0.00 N ATOM 269 CA PHE A 22 -4.165 -4.073 3.153 1.00 0.00 C ATOM 270 C PHE A 22 -5.456 -4.402 2.409 1.00 0.00 C ATOM 271 O PHE A 22 -5.494 -5.311 1.581 1.00 0.00 O ATOM 272 CB PHE A 22 -3.496 -2.851 2.521 1.00 0.00 C ATOM 273 CG PHE A 22 -2.459 -2.213 3.401 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.825 -1.306 4.381 1.00 0.00 C ATOM 275 CD2 PHE A 22 -1.117 -2.522 3.246 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.873 -0.718 5.192 1.00 0.00 C ATOM 277 CE2 PHE A 22 -0.160 -1.937 4.055 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.538 -1.033 5.028 1.00 0.00 C ATOM 0 H PHE A 22 -3.128 -5.641 2.226 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.412 -3.847 4.190 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.031 -3.147 1.581 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.260 -2.112 2.280 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.867 -1.055 4.513 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.815 -3.227 2.485 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.172 -0.013 5.953 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.883 -2.187 3.926 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.208 -0.573 5.659 1.00 0.00 H new ATOM 288 N ASN A 23 -6.513 -3.655 2.712 1.00 0.00 N ATOM 289 CA ASN A 23 -7.807 -3.867 2.073 1.00 0.00 C ATOM 290 C ASN A 23 -7.963 -2.969 0.849 1.00 0.00 C ATOM 291 O ASN A 23 -8.385 -3.421 -0.216 1.00 0.00 O ATOM 292 CB ASN A 23 -8.940 -3.596 3.066 1.00 0.00 C ATOM 293 CG ASN A 23 -9.240 -2.117 3.211 1.00 0.00 C ATOM 294 OD1 ASN A 23 -8.360 -1.323 3.542 1.00 0.00 O ATOM 295 ND2 ASN A 23 -10.489 -1.740 2.963 1.00 0.00 N ATOM 0 H ASN A 23 -6.499 -2.898 3.396 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.858 -4.906 1.748 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.840 -4.116 2.737 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.672 -4.007 4.039 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.751 -0.758 3.044 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.186 -2.433 2.691 1.00 0.00 H new ATOM 302 N THR A 24 -7.620 -1.695 1.009 1.00 0.00 N ATOM 303 CA THR A 24 -7.722 -0.734 -0.082 1.00 0.00 C ATOM 304 C THR A 24 -6.343 -0.274 -0.540 1.00 0.00 C ATOM 305 O THR A 24 -5.391 -0.256 0.241 1.00 0.00 O ATOM 306 CB THR A 24 -8.550 0.498 0.331 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.019 1.065 1.533 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.009 0.122 0.543 1.00 0.00 C ATOM 0 H THR A 24 -7.269 -1.305 1.884 1.00 0.00 H new ATOM 0 HA THR A 24 -8.225 -1.242 -0.905 1.00 0.00 H new ATOM 0 HB THR A 24 -8.493 1.233 -0.472 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.142 0.436 2.274 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.574 1.007 0.834 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.419 -0.282 -0.383 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.081 -0.629 1.330 1.00 0.00 H new ATOM 316 N LYS A 25 -6.241 0.099 -1.811 1.00 0.00 N ATOM 317 CA LYS A 25 -4.978 0.561 -2.375 1.00 0.00 C ATOM 318 C LYS A 25 -4.573 1.904 -1.774 1.00 0.00 C ATOM 319 O LYS A 25 -3.497 2.035 -1.192 1.00 0.00 O ATOM 320 CB LYS A 25 -5.089 0.684 -3.896 1.00 0.00 C ATOM 321 CG LYS A 25 -3.746 0.702 -4.605 1.00 0.00 C ATOM 322 CD LYS A 25 -3.889 0.368 -6.080 1.00 0.00 C ATOM 323 CE LYS A 25 -4.569 1.494 -6.843 1.00 0.00 C ATOM 324 NZ LYS A 25 -5.122 1.028 -8.145 1.00 0.00 N ATOM 0 H LYS A 25 -7.019 0.090 -2.471 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.210 -0.173 -2.131 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.680 -0.149 -4.277 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.631 1.598 -4.139 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.290 1.686 -4.497 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.074 -0.015 -4.132 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.905 0.179 -6.508 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.467 -0.550 -6.192 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.373 1.911 -6.236 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.853 2.297 -7.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.577 1.825 -8.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.352 0.654 -8.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.824 0.279 -7.976 1.00 0.00 H new ATOM 338 N SER A 26 -5.444 2.898 -1.918 1.00 0.00 N ATOM 339 CA SER A 26 -5.176 4.231 -1.392 1.00 0.00 C ATOM 340 C SER A 26 -4.478 4.150 -0.037 1.00 0.00 C ATOM 341 O SER A 26 -3.497 4.849 0.211 1.00 0.00 O ATOM 342 CB SER A 26 -6.479 5.022 -1.261 1.00 0.00 C ATOM 343 OG SER A 26 -7.400 4.352 -0.418 1.00 0.00 O ATOM 0 H SER A 26 -6.341 2.805 -2.395 1.00 0.00 H new ATOM 0 HA SER A 26 -4.516 4.745 -2.091 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.268 6.013 -0.859 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.922 5.166 -2.247 1.00 0.00 H new ATOM 0 HG SER A 26 -8.224 4.879 -0.349 1.00 0.00 H new ATOM 349 N ASN A 27 -4.994 3.291 0.837 1.00 0.00 N ATOM 350 CA ASN A 27 -4.423 3.118 2.167 1.00 0.00 C ATOM 351 C ASN A 27 -3.013 2.540 2.082 1.00 0.00 C ATOM 352 O ASN A 27 -2.117 2.950 2.821 1.00 0.00 O ATOM 353 CB ASN A 27 -5.311 2.203 3.012 1.00 0.00 C ATOM 354 CG ASN A 27 -6.379 2.971 3.767 1.00 0.00 C ATOM 355 OD1 ASN A 27 -7.231 3.626 3.166 1.00 0.00 O ATOM 356 ND2 ASN A 27 -6.338 2.893 5.092 1.00 0.00 N ATOM 0 H ASN A 27 -5.807 2.704 0.647 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.368 4.098 2.642 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.786 1.465 2.366 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.692 1.654 3.722 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.031 3.388 5.654 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.614 2.338 5.548 1.00 0.00 H new ATOM 363 N LEU A 28 -2.824 1.586 1.177 1.00 0.00 N ATOM 364 CA LEU A 28 -1.524 0.951 0.994 1.00 0.00 C ATOM 365 C LEU A 28 -0.486 1.963 0.520 1.00 0.00 C ATOM 366 O LEU A 28 0.587 2.089 1.111 1.00 0.00 O ATOM 367 CB LEU A 28 -1.631 -0.196 -0.012 1.00 0.00 C ATOM 368 CG LEU A 28 -0.309 -0.725 -0.570 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.570 -1.253 0.552 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.564 -1.809 -1.607 1.00 0.00 C ATOM 0 H LEU A 28 -3.555 1.235 0.558 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.203 0.553 1.957 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.158 -1.023 0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.248 0.136 -0.847 1.00 0.00 H new ATOM 0 HG LEU A 28 0.214 0.098 -1.056 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.506 -1.625 0.136 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.780 -0.450 1.258 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.054 -2.063 1.068 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.388 -2.174 -1.993 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.108 -2.633 -1.146 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.154 -1.398 -2.426 1.00 0.00 H new ATOM 382 N ILE A 29 -0.813 2.684 -0.547 1.00 0.00 N ATOM 383 CA ILE A 29 0.089 3.687 -1.098 1.00 0.00 C ATOM 384 C ILE A 29 0.608 4.617 -0.007 1.00 0.00 C ATOM 385 O ILE A 29 1.814 4.827 0.124 1.00 0.00 O ATOM 386 CB ILE A 29 -0.601 4.527 -2.188 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.095 3.625 -3.321 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.352 5.585 -2.724 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.139 4.278 -4.201 1.00 0.00 C ATOM 0 H ILE A 29 -1.697 2.592 -1.047 1.00 0.00 H new ATOM 0 HA ILE A 29 0.926 3.149 -1.542 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.462 5.030 -1.748 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.245 3.330 -3.937 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.511 2.713 -2.893 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.150 6.171 -3.494 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.660 6.242 -1.911 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.230 5.101 -3.152 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.443 3.582 -4.982 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.006 4.548 -3.598 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.721 5.175 -4.657 1.00 0.00 H new ATOM 401 N VAL A 30 -0.311 5.173 0.777 1.00 0.00 N ATOM 402 CA VAL A 30 0.053 6.079 1.859 1.00 0.00 C ATOM 403 C VAL A 30 0.917 5.374 2.899 1.00 0.00 C ATOM 404 O VAL A 30 1.692 6.011 3.613 1.00 0.00 O ATOM 405 CB VAL A 30 -1.196 6.657 2.551 1.00 0.00 C ATOM 406 CG1 VAL A 30 -0.796 7.558 3.709 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.058 7.411 1.551 1.00 0.00 C ATOM 0 H VAL A 30 -1.314 5.011 0.682 1.00 0.00 H new ATOM 0 HA VAL A 30 0.621 6.894 1.412 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.783 5.831 2.951 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.691 7.957 4.186 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.223 6.983 4.437 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.186 8.381 3.336 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.936 7.812 2.057 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.482 8.230 1.119 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.375 6.732 0.759 1.00 0.00 H new ATOM 417 N HIS A 31 0.778 4.054 2.979 1.00 0.00 N ATOM 418 CA HIS A 31 1.547 3.261 3.932 1.00 0.00 C ATOM 419 C HIS A 31 2.975 3.052 3.436 1.00 0.00 C ATOM 420 O HIS A 31 3.936 3.306 4.161 1.00 0.00 O ATOM 421 CB HIS A 31 0.872 1.909 4.164 1.00 0.00 C ATOM 422 CG HIS A 31 1.825 0.825 4.562 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.431 0.771 5.799 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.275 -0.253 3.878 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.213 -0.292 5.859 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.136 -0.931 4.705 1.00 0.00 N ATOM 0 H HIS A 31 0.141 3.512 2.396 1.00 0.00 H new ATOM 0 HA HIS A 31 1.585 3.806 4.875 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.115 2.019 4.940 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.354 1.610 3.253 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.296 1.447 6.551 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.007 -0.529 2.869 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.813 -0.588 6.707 1.00 0.00 H new ATOM 434 N GLN A 32 3.104 2.586 2.198 1.00 0.00 N ATOM 435 CA GLN A 32 4.415 2.341 1.608 1.00 0.00 C ATOM 436 C GLN A 32 5.376 3.482 1.925 1.00 0.00 C ATOM 437 O GLN A 32 6.549 3.253 2.224 1.00 0.00 O ATOM 438 CB GLN A 32 4.291 2.169 0.093 1.00 0.00 C ATOM 439 CG GLN A 32 3.761 0.806 -0.323 1.00 0.00 C ATOM 440 CD GLN A 32 3.803 0.596 -1.824 1.00 0.00 C ATOM 441 OE1 GLN A 32 4.125 1.512 -2.581 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.475 -0.613 -2.262 1.00 0.00 N ATOM 0 H GLN A 32 2.318 2.371 1.585 1.00 0.00 H new ATOM 0 HA GLN A 32 4.815 1.423 2.040 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.630 2.942 -0.299 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.269 2.324 -0.363 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.348 0.028 0.165 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.734 0.698 0.026 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.214 -1.343 -1.598 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.483 -0.813 -3.262 1.00 0.00 H new ATOM 451 N ARG A 33 4.873 4.710 1.856 1.00 0.00 N ATOM 452 CA ARG A 33 5.688 5.886 2.135 1.00 0.00 C ATOM 453 C ARG A 33 6.404 5.747 3.474 1.00 0.00 C ATOM 454 O ARG A 33 7.562 6.142 3.616 1.00 0.00 O ATOM 455 CB ARG A 33 4.819 7.145 2.137 1.00 0.00 C ATOM 456 CG ARG A 33 3.613 7.055 1.217 1.00 0.00 C ATOM 457 CD ARG A 33 3.223 8.421 0.674 1.00 0.00 C ATOM 458 NE ARG A 33 2.640 9.274 1.706 1.00 0.00 N ATOM 459 CZ ARG A 33 2.238 10.521 1.487 1.00 0.00 C ATOM 460 NH1 ARG A 33 2.356 11.058 0.281 1.00 0.00 N ATOM 461 NH2 ARG A 33 1.716 11.235 2.477 1.00 0.00 N ATOM 0 H ARG A 33 3.905 4.916 1.609 1.00 0.00 H new ATOM 0 HA ARG A 33 6.439 5.972 1.349 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.476 7.338 3.154 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.429 7.998 1.839 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.836 6.383 0.388 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.772 6.624 1.760 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.103 8.909 0.255 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.509 8.297 -0.140 1.00 0.00 H new ATOM 0 HE ARG A 33 2.536 8.892 2.646 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.757 10.513 -0.483 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.046 12.016 0.117 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.623 10.826 3.407 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.408 12.192 2.308 1.00 0.00 H new ATOM 475 N THR A 34 5.708 5.182 4.456 1.00 0.00 N ATOM 476 CA THR A 34 6.277 4.992 5.785 1.00 0.00 C ATOM 477 C THR A 34 7.706 4.468 5.702 1.00 0.00 C ATOM 478 O THR A 34 8.555 4.817 6.523 1.00 0.00 O ATOM 479 CB THR A 34 5.431 4.014 6.623 1.00 0.00 C ATOM 480 OG1 THR A 34 5.434 2.718 6.014 1.00 0.00 O ATOM 481 CG2 THR A 34 4.001 4.514 6.757 1.00 0.00 C ATOM 0 H THR A 34 4.749 4.848 4.356 1.00 0.00 H new ATOM 0 HA THR A 34 6.279 5.968 6.271 1.00 0.00 H new ATOM 0 HB THR A 34 5.871 3.948 7.618 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.120 2.791 5.089 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.423 3.807 7.352 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.000 5.487 7.247 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.553 4.606 5.767 1.00 0.00 H new ATOM 489 N HIS A 35 7.966 3.628 4.705 1.00 0.00 N ATOM 490 CA HIS A 35 9.294 3.056 4.514 1.00 0.00 C ATOM 491 C HIS A 35 10.174 3.991 3.689 1.00 0.00 C ATOM 492 O HIS A 35 10.634 3.632 2.604 1.00 0.00 O ATOM 493 CB HIS A 35 9.193 1.694 3.827 1.00 0.00 C ATOM 494 CG HIS A 35 7.995 0.899 4.247 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.842 0.383 5.516 1.00 0.00 N ATOM 496 CD2 HIS A 35 6.888 0.535 3.558 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.694 -0.266 5.590 1.00 0.00 C ATOM 498 NE2 HIS A 35 6.095 -0.189 4.415 1.00 0.00 N ATOM 0 H HIS A 35 7.275 3.329 4.017 1.00 0.00 H new ATOM 0 HA HIS A 35 9.751 2.926 5.495 1.00 0.00 H new ATOM 0 HB2 HIS A 35 9.160 1.842 2.748 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.094 1.120 4.043 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.511 0.486 6.279 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.669 0.770 2.527 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.310 -0.773 6.463 1.00 0.00 H new ATOM 506 N THR A 36 10.405 5.192 4.210 1.00 0.00 N ATOM 507 CA THR A 36 11.228 6.178 3.522 1.00 0.00 C ATOM 508 C THR A 36 12.354 5.508 2.743 1.00 0.00 C ATOM 509 O THR A 36 12.936 4.524 3.198 1.00 0.00 O ATOM 510 CB THR A 36 11.835 7.192 4.510 1.00 0.00 C ATOM 511 OG1 THR A 36 12.882 7.932 3.872 1.00 0.00 O ATOM 512 CG2 THR A 36 12.384 6.486 5.740 1.00 0.00 C ATOM 0 H THR A 36 10.033 5.505 5.107 1.00 0.00 H new ATOM 0 HA THR A 36 10.574 6.706 2.828 1.00 0.00 H new ATOM 0 HB THR A 36 11.047 7.876 4.824 1.00 0.00 H new ATOM 0 HG1 THR A 36 13.261 8.575 4.506 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.807 7.222 6.423 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.579 5.948 6.240 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.160 5.782 5.439 1.00 0.00 H new ATOM 520 N GLY A 37 12.657 6.048 1.566 1.00 0.00 N ATOM 521 CA GLY A 37 13.713 5.489 0.743 1.00 0.00 C ATOM 522 C GLY A 37 14.970 6.336 0.758 1.00 0.00 C ATOM 523 O GLY A 37 15.400 6.838 -0.280 1.00 0.00 O ATOM 0 H GLY A 37 12.190 6.863 1.168 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.951 4.485 1.095 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.357 5.391 -0.283 1.00 0.00 H new ATOM 527 N GLU A 38 15.559 6.498 1.939 1.00 0.00 N ATOM 528 CA GLU A 38 16.773 7.293 2.084 1.00 0.00 C ATOM 529 C GLU A 38 17.947 6.420 2.517 1.00 0.00 C ATOM 530 O GLU A 38 18.589 6.682 3.534 1.00 0.00 O ATOM 531 CB GLU A 38 16.555 8.415 3.102 1.00 0.00 C ATOM 532 CG GLU A 38 16.110 7.920 4.468 1.00 0.00 C ATOM 533 CD GLU A 38 15.896 9.049 5.456 1.00 0.00 C ATOM 534 OE1 GLU A 38 15.574 10.172 5.015 1.00 0.00 O ATOM 535 OE2 GLU A 38 16.050 8.810 6.672 1.00 0.00 O ATOM 0 H GLU A 38 15.215 6.090 2.808 1.00 0.00 H new ATOM 0 HA GLU A 38 17.008 7.732 1.114 1.00 0.00 H new ATOM 0 HB2 GLU A 38 17.482 8.978 3.213 1.00 0.00 H new ATOM 0 HB3 GLU A 38 15.807 9.106 2.714 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.184 7.355 4.362 1.00 0.00 H new ATOM 0 HG3 GLU A 38 16.859 7.233 4.863 1.00 0.00 H new ATOM 542 N LYS A 39 18.223 5.380 1.736 1.00 0.00 N ATOM 543 CA LYS A 39 19.319 4.468 2.036 1.00 0.00 C ATOM 544 C LYS A 39 20.300 4.394 0.870 1.00 0.00 C ATOM 545 O LYS A 39 20.358 3.406 0.137 1.00 0.00 O ATOM 546 CB LYS A 39 18.777 3.071 2.349 1.00 0.00 C ATOM 547 CG LYS A 39 19.805 2.146 2.976 1.00 0.00 C ATOM 548 CD LYS A 39 19.218 0.774 3.264 1.00 0.00 C ATOM 549 CE LYS A 39 20.296 -0.218 3.674 1.00 0.00 C ATOM 550 NZ LYS A 39 20.797 0.046 5.052 1.00 0.00 N ATOM 0 H LYS A 39 17.702 5.149 0.890 1.00 0.00 H new ATOM 0 HA LYS A 39 19.847 4.850 2.909 1.00 0.00 H new ATOM 0 HB2 LYS A 39 17.925 3.164 3.023 1.00 0.00 H new ATOM 0 HB3 LYS A 39 18.408 2.619 1.428 1.00 0.00 H new ATOM 0 HG2 LYS A 39 20.660 2.044 2.307 1.00 0.00 H new ATOM 0 HG3 LYS A 39 20.175 2.586 3.902 1.00 0.00 H new ATOM 0 HD2 LYS A 39 18.475 0.854 4.057 1.00 0.00 H new ATOM 0 HD3 LYS A 39 18.700 0.405 2.378 1.00 0.00 H new ATOM 0 HE2 LYS A 39 19.897 -1.231 3.620 1.00 0.00 H new ATOM 0 HE3 LYS A 39 21.126 -0.165 2.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 21.530 -0.651 5.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 21.201 1.003 5.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 20.010 -0.030 5.728 1.00 0.00 H new ATOM 564 N PRO A 40 21.092 5.462 0.693 1.00 0.00 N ATOM 565 CA PRO A 40 22.086 5.542 -0.381 1.00 0.00 C ATOM 566 C PRO A 40 23.256 4.589 -0.160 1.00 0.00 C ATOM 567 O PRO A 40 24.281 4.971 0.403 1.00 0.00 O ATOM 568 CB PRO A 40 22.561 6.996 -0.319 1.00 0.00 C ATOM 569 CG PRO A 40 22.310 7.415 1.089 1.00 0.00 C ATOM 570 CD PRO A 40 21.077 6.675 1.528 1.00 0.00 C ATOM 0 HA PRO A 40 21.666 5.258 -1.346 1.00 0.00 H new ATOM 0 HB2 PRO A 40 23.617 7.079 -0.575 1.00 0.00 H new ATOM 0 HB3 PRO A 40 22.013 7.622 -1.023 1.00 0.00 H new ATOM 0 HG2 PRO A 40 23.160 7.170 1.726 1.00 0.00 H new ATOM 0 HG3 PRO A 40 22.162 8.493 1.155 1.00 0.00 H new ATOM 0 HD2 PRO A 40 21.111 6.432 2.590 1.00 0.00 H new ATOM 0 HD3 PRO A 40 20.175 7.264 1.364 1.00 0.00 H new ATOM 578 N SER A 41 23.095 3.348 -0.608 1.00 0.00 N ATOM 579 CA SER A 41 24.137 2.339 -0.455 1.00 0.00 C ATOM 580 C SER A 41 24.455 1.680 -1.794 1.00 0.00 C ATOM 581 O SER A 41 23.555 1.312 -2.547 1.00 0.00 O ATOM 582 CB SER A 41 23.705 1.278 0.559 1.00 0.00 C ATOM 583 OG SER A 41 24.826 0.585 1.080 1.00 0.00 O ATOM 0 H SER A 41 22.253 3.017 -1.080 1.00 0.00 H new ATOM 0 HA SER A 41 25.037 2.834 -0.090 1.00 0.00 H new ATOM 0 HB2 SER A 41 23.155 1.751 1.373 1.00 0.00 H new ATOM 0 HB3 SER A 41 23.025 0.571 0.083 1.00 0.00 H new ATOM 0 HG SER A 41 24.524 -0.086 1.727 1.00 0.00 H new ATOM 589 N GLY A 42 25.745 1.535 -2.084 1.00 0.00 N ATOM 590 CA GLY A 42 26.160 0.921 -3.331 1.00 0.00 C ATOM 591 C GLY A 42 25.200 -0.156 -3.795 1.00 0.00 C ATOM 592 O GLY A 42 25.268 -1.307 -3.363 1.00 0.00 O ATOM 0 H GLY A 42 26.509 1.832 -1.477 1.00 0.00 H new ATOM 0 HA2 GLY A 42 26.240 1.688 -4.101 1.00 0.00 H new ATOM 0 HA3 GLY A 42 27.153 0.489 -3.207 1.00 0.00 H new ATOM 596 N PRO A 43 24.278 0.216 -4.696 1.00 0.00 N ATOM 597 CA PRO A 43 23.281 -0.712 -5.237 1.00 0.00 C ATOM 598 C PRO A 43 23.901 -1.757 -6.159 1.00 0.00 C ATOM 599 O PRO A 43 25.022 -1.587 -6.639 1.00 0.00 O ATOM 600 CB PRO A 43 22.336 0.201 -6.023 1.00 0.00 C ATOM 601 CG PRO A 43 23.167 1.382 -6.387 1.00 0.00 C ATOM 602 CD PRO A 43 24.138 1.571 -5.254 1.00 0.00 C ATOM 0 HA PRO A 43 22.788 -1.284 -4.451 1.00 0.00 H new ATOM 0 HB2 PRO A 43 21.949 -0.300 -6.911 1.00 0.00 H new ATOM 0 HB3 PRO A 43 21.475 0.493 -5.421 1.00 0.00 H new ATOM 0 HG2 PRO A 43 23.692 1.214 -7.327 1.00 0.00 H new ATOM 0 HG3 PRO A 43 22.547 2.269 -6.522 1.00 0.00 H new ATOM 0 HD2 PRO A 43 25.093 1.962 -5.604 1.00 0.00 H new ATOM 0 HD3 PRO A 43 23.758 2.274 -4.512 1.00 0.00 H new ATOM 610 N SER A 44 23.166 -2.837 -6.402 1.00 0.00 N ATOM 611 CA SER A 44 23.646 -3.910 -7.264 1.00 0.00 C ATOM 612 C SER A 44 22.621 -4.237 -8.346 1.00 0.00 C ATOM 613 O SER A 44 21.526 -3.676 -8.369 1.00 0.00 O ATOM 614 CB SER A 44 23.947 -5.161 -6.436 1.00 0.00 C ATOM 615 OG SER A 44 25.284 -5.152 -5.968 1.00 0.00 O ATOM 0 H SER A 44 22.236 -2.992 -6.014 1.00 0.00 H new ATOM 0 HA SER A 44 24.563 -3.573 -7.747 1.00 0.00 H new ATOM 0 HB2 SER A 44 23.262 -5.214 -5.590 1.00 0.00 H new ATOM 0 HB3 SER A 44 23.776 -6.051 -7.041 1.00 0.00 H new ATOM 0 HG SER A 44 25.451 -5.961 -5.440 1.00 0.00 H new ATOM 621 N SER A 45 22.986 -5.150 -9.241 1.00 0.00 N ATOM 622 CA SER A 45 22.101 -5.550 -10.329 1.00 0.00 C ATOM 623 C SER A 45 20.712 -5.894 -9.801 1.00 0.00 C ATOM 624 O SER A 45 19.709 -5.347 -10.258 1.00 0.00 O ATOM 625 CB SER A 45 22.687 -6.750 -11.076 1.00 0.00 C ATOM 626 OG SER A 45 21.871 -7.114 -12.175 1.00 0.00 O ATOM 0 H SER A 45 23.888 -5.626 -9.234 1.00 0.00 H new ATOM 0 HA SER A 45 22.011 -4.711 -11.018 1.00 0.00 H new ATOM 0 HB2 SER A 45 23.690 -6.509 -11.428 1.00 0.00 H new ATOM 0 HB3 SER A 45 22.783 -7.595 -10.394 1.00 0.00 H new ATOM 0 HG SER A 45 22.268 -7.882 -12.637 1.00 0.00 H new ATOM 632 N GLY A 46 20.662 -6.805 -8.834 1.00 0.00 N ATOM 633 CA GLY A 46 19.392 -7.207 -8.259 1.00 0.00 C ATOM 634 C GLY A 46 18.888 -8.520 -8.826 1.00 0.00 C ATOM 635 O GLY A 46 18.690 -9.465 -8.063 1.00 0.00 O ATOM 0 H GLY A 46 21.478 -7.272 -8.439 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.499 -7.299 -7.178 1.00 0.00 H new ATOM 0 HA3 GLY A 46 18.652 -6.428 -8.441 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 4.942 -1.752 4.024 1.00 0.00 ZN