USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 302 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 12 SER OG : rot 34:sc= 0.714 USER MOD Set 1.2: A 21 ASN : amide:sc= -0.677 K(o=0.036,f=-4.5!) USER MOD Single : A 1 GLY N :NH3+ 138:sc= 0.0154 (180deg=0) USER MOD Single : A 2 SER OG : rot 42:sc= 0.827 USER MOD Single : A 3 SER OG : rot 17:sc= 0.392! USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 41:sc= 0.846 USER MOD Single : A 8 SER OG : rot 180:sc=-0.00479 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -5.03! C(o=-5!,f=-5.4!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000903) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-0.57,f=0) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 49:sc= 0.559 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 5.955 -26.257 14.877 1.00 0.00 N ATOM 2 CA GLY A 1 5.273 -25.145 14.240 1.00 0.00 C ATOM 3 C GLY A 1 4.234 -25.601 13.235 1.00 0.00 C ATOM 4 O GLY A 1 4.416 -26.615 12.561 1.00 0.00 O ATOM 0 H1 GLY A 1 6.971 -26.047 14.947 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.565 -26.403 15.830 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.818 -27.119 14.311 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.792 -24.533 15.003 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.006 -24.512 13.739 1.00 0.00 H new ATOM 8 N SER A 2 3.141 -24.852 13.135 1.00 0.00 N ATOM 9 CA SER A 2 2.066 -25.188 12.209 1.00 0.00 C ATOM 10 C SER A 2 1.812 -24.043 11.232 1.00 0.00 C ATOM 11 O SER A 2 1.101 -23.089 11.548 1.00 0.00 O ATOM 12 CB SER A 2 0.783 -25.510 12.978 1.00 0.00 C ATOM 13 OG SER A 2 0.373 -24.409 13.770 1.00 0.00 O ATOM 0 H SER A 2 2.976 -24.008 13.684 1.00 0.00 H new ATOM 0 HA SER A 2 2.371 -26.067 11.641 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.009 -25.772 12.277 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.946 -26.380 13.615 1.00 0.00 H new ATOM 0 HG SER A 2 0.491 -23.579 13.262 1.00 0.00 H new ATOM 19 N SER A 3 2.400 -24.146 10.045 1.00 0.00 N ATOM 20 CA SER A 3 2.242 -23.118 9.022 1.00 0.00 C ATOM 21 C SER A 3 1.096 -23.464 8.077 1.00 0.00 C ATOM 22 O SER A 3 1.036 -24.567 7.534 1.00 0.00 O ATOM 23 CB SER A 3 3.541 -22.954 8.230 1.00 0.00 C ATOM 24 OG SER A 3 3.719 -24.022 7.316 1.00 0.00 O ATOM 0 H SER A 3 2.990 -24.930 9.767 1.00 0.00 H new ATOM 0 HA SER A 3 2.007 -22.177 9.520 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.524 -22.008 7.690 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.387 -22.914 8.917 1.00 0.00 H new ATOM 0 HG SER A 3 2.867 -24.490 7.190 1.00 0.00 H new ATOM 30 N GLY A 4 0.187 -22.513 7.885 1.00 0.00 N ATOM 31 CA GLY A 4 -0.945 -22.735 7.005 1.00 0.00 C ATOM 32 C GLY A 4 -2.167 -21.940 7.420 1.00 0.00 C ATOM 33 O GLY A 4 -2.150 -20.709 7.402 1.00 0.00 O ATOM 0 H GLY A 4 0.215 -21.592 8.323 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.668 -22.464 5.986 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.192 -23.797 6.996 1.00 0.00 H new ATOM 37 N SER A 5 -3.231 -22.643 7.793 1.00 0.00 N ATOM 38 CA SER A 5 -4.469 -21.995 8.209 1.00 0.00 C ATOM 39 C SER A 5 -4.737 -20.748 7.372 1.00 0.00 C ATOM 40 O SER A 5 -5.142 -19.711 7.895 1.00 0.00 O ATOM 41 CB SER A 5 -4.401 -21.622 9.692 1.00 0.00 C ATOM 42 OG SER A 5 -4.349 -22.780 10.507 1.00 0.00 O ATOM 0 H SER A 5 -3.261 -23.662 7.816 1.00 0.00 H new ATOM 0 HA SER A 5 -5.288 -22.698 8.055 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.521 -21.005 9.875 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.272 -21.024 9.960 1.00 0.00 H new ATOM 0 HG SER A 5 -4.304 -22.515 11.449 1.00 0.00 H new ATOM 48 N SER A 6 -4.508 -20.859 6.067 1.00 0.00 N ATOM 49 CA SER A 6 -4.721 -19.741 5.156 1.00 0.00 C ATOM 50 C SER A 6 -5.909 -20.008 4.237 1.00 0.00 C ATOM 51 O SER A 6 -5.768 -20.634 3.187 1.00 0.00 O ATOM 52 CB SER A 6 -3.463 -19.489 4.322 1.00 0.00 C ATOM 53 OG SER A 6 -3.123 -20.630 3.553 1.00 0.00 O ATOM 0 H SER A 6 -4.175 -21.712 5.617 1.00 0.00 H new ATOM 0 HA SER A 6 -4.937 -18.854 5.752 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.625 -18.637 3.662 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.633 -19.229 4.979 1.00 0.00 H new ATOM 0 HG SER A 6 -3.937 -21.027 3.179 1.00 0.00 H new ATOM 59 N GLY A 7 -7.081 -19.527 4.641 1.00 0.00 N ATOM 60 CA GLY A 7 -8.278 -19.724 3.843 1.00 0.00 C ATOM 61 C GLY A 7 -8.215 -18.998 2.514 1.00 0.00 C ATOM 62 O GLY A 7 -7.248 -18.289 2.232 1.00 0.00 O ATOM 0 H GLY A 7 -7.223 -19.005 5.506 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.421 -20.790 3.665 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.146 -19.375 4.403 1.00 0.00 H new ATOM 66 N SER A 8 -9.246 -19.174 1.695 1.00 0.00 N ATOM 67 CA SER A 8 -9.302 -18.534 0.386 1.00 0.00 C ATOM 68 C SER A 8 -9.232 -17.016 0.520 1.00 0.00 C ATOM 69 O SER A 8 -9.509 -16.462 1.583 1.00 0.00 O ATOM 70 CB SER A 8 -10.583 -18.935 -0.347 1.00 0.00 C ATOM 71 OG SER A 8 -10.595 -18.426 -1.669 1.00 0.00 O ATOM 0 H SER A 8 -10.055 -19.755 1.915 1.00 0.00 H new ATOM 0 HA SER A 8 -8.441 -18.870 -0.192 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.667 -20.022 -0.372 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.450 -18.561 0.198 1.00 0.00 H new ATOM 0 HG SER A 8 -11.423 -18.698 -2.117 1.00 0.00 H new ATOM 77 N GLY A 9 -8.858 -16.349 -0.568 1.00 0.00 N ATOM 78 CA GLY A 9 -8.757 -14.901 -0.552 1.00 0.00 C ATOM 79 C GLY A 9 -10.107 -14.228 -0.399 1.00 0.00 C ATOM 80 O GLY A 9 -11.140 -14.815 -0.721 1.00 0.00 O ATOM 0 H GLY A 9 -8.623 -16.785 -1.460 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.106 -14.594 0.267 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.288 -14.562 -1.476 1.00 0.00 H new ATOM 84 N GLU A 10 -10.099 -12.994 0.094 1.00 0.00 N ATOM 85 CA GLU A 10 -11.332 -12.242 0.291 1.00 0.00 C ATOM 86 C GLU A 10 -11.142 -10.776 -0.086 1.00 0.00 C ATOM 87 O GLU A 10 -10.075 -10.200 0.129 1.00 0.00 O ATOM 88 CB GLU A 10 -11.795 -12.350 1.745 1.00 0.00 C ATOM 89 CG GLU A 10 -13.082 -11.595 2.032 1.00 0.00 C ATOM 90 CD GLU A 10 -14.313 -12.332 1.540 1.00 0.00 C ATOM 91 OE1 GLU A 10 -14.809 -13.213 2.273 1.00 0.00 O ATOM 92 OE2 GLU A 10 -14.780 -12.027 0.422 1.00 0.00 O ATOM 0 H GLU A 10 -9.252 -12.494 0.364 1.00 0.00 H new ATOM 0 HA GLU A 10 -12.095 -12.670 -0.359 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.937 -13.401 1.995 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.008 -11.971 2.397 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.169 -11.427 3.105 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.037 -10.614 1.558 1.00 0.00 H new ATOM 99 N LYS A 11 -12.185 -10.176 -0.651 1.00 0.00 N ATOM 100 CA LYS A 11 -12.135 -8.777 -1.059 1.00 0.00 C ATOM 101 C LYS A 11 -11.610 -7.899 0.073 1.00 0.00 C ATOM 102 O LYS A 11 -12.351 -7.538 0.986 1.00 0.00 O ATOM 103 CB LYS A 11 -13.525 -8.299 -1.486 1.00 0.00 C ATOM 104 CG LYS A 11 -13.597 -6.807 -1.761 1.00 0.00 C ATOM 105 CD LYS A 11 -12.956 -6.454 -3.093 1.00 0.00 C ATOM 106 CE LYS A 11 -13.925 -6.653 -4.248 1.00 0.00 C ATOM 107 NZ LYS A 11 -14.766 -5.446 -4.480 1.00 0.00 N ATOM 0 H LYS A 11 -13.076 -10.637 -0.837 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.453 -8.695 -1.905 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -13.827 -8.840 -2.383 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -14.243 -8.551 -0.705 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.639 -6.486 -1.761 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.096 -6.264 -0.960 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.620 -5.417 -3.073 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.072 -7.072 -3.248 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.367 -6.886 -5.155 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.567 -7.509 -4.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -15.413 -5.621 -5.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.318 -5.238 -3.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.155 -4.635 -4.704 1.00 0.00 H new ATOM 121 N SER A 12 -10.327 -7.559 0.005 1.00 0.00 N ATOM 122 CA SER A 12 -9.702 -6.725 1.025 1.00 0.00 C ATOM 123 C SER A 12 -8.265 -6.383 0.642 1.00 0.00 C ATOM 124 O SER A 12 -7.401 -7.258 0.583 1.00 0.00 O ATOM 125 CB SER A 12 -9.725 -7.436 2.379 1.00 0.00 C ATOM 126 OG SER A 12 -8.973 -8.636 2.338 1.00 0.00 O ATOM 0 H SER A 12 -9.700 -7.848 -0.746 1.00 0.00 H new ATOM 0 HA SER A 12 -10.270 -5.798 1.099 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.321 -6.776 3.147 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.755 -7.658 2.659 1.00 0.00 H new ATOM 0 HG SER A 12 -8.205 -8.521 1.740 1.00 0.00 H new ATOM 132 N HIS A 13 -8.017 -5.103 0.382 1.00 0.00 N ATOM 133 CA HIS A 13 -6.685 -4.644 0.004 1.00 0.00 C ATOM 134 C HIS A 13 -5.709 -4.796 1.167 1.00 0.00 C ATOM 135 O HIS A 13 -5.765 -4.046 2.142 1.00 0.00 O ATOM 136 CB HIS A 13 -6.735 -3.184 -0.447 1.00 0.00 C ATOM 137 CG HIS A 13 -7.865 -2.885 -1.384 1.00 0.00 C ATOM 138 ND1 HIS A 13 -7.752 -2.986 -2.755 1.00 0.00 N ATOM 139 CD2 HIS A 13 -9.135 -2.487 -1.141 1.00 0.00 C ATOM 140 CE1 HIS A 13 -8.904 -2.662 -3.314 1.00 0.00 C ATOM 141 NE2 HIS A 13 -9.761 -2.355 -2.356 1.00 0.00 N ATOM 0 H HIS A 13 -8.721 -4.366 0.426 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.336 -5.261 -0.824 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.823 -2.544 0.431 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.793 -2.930 -0.934 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.575 -2.307 -0.171 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.111 -2.650 -4.374 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.729 -2.067 -2.496 1.00 0.00 H new ATOM 149 N THR A 14 -4.813 -5.772 1.057 1.00 0.00 N ATOM 150 CA THR A 14 -3.826 -6.024 2.099 1.00 0.00 C ATOM 151 C THR A 14 -2.445 -5.535 1.678 1.00 0.00 C ATOM 152 O THR A 14 -1.993 -5.802 0.564 1.00 0.00 O ATOM 153 CB THR A 14 -3.743 -7.523 2.444 1.00 0.00 C ATOM 154 OG1 THR A 14 -5.008 -7.983 2.934 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.666 -7.780 3.487 1.00 0.00 C ATOM 0 H THR A 14 -4.751 -6.401 0.256 1.00 0.00 H new ATOM 0 HA THR A 14 -4.151 -5.473 2.981 1.00 0.00 H new ATOM 0 HB THR A 14 -3.484 -8.068 1.536 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.948 -8.937 3.150 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.626 -8.845 3.714 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.700 -7.455 3.100 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.899 -7.224 4.395 1.00 0.00 H new ATOM 163 N CYS A 15 -1.778 -4.817 2.575 1.00 0.00 N ATOM 164 CA CYS A 15 -0.447 -4.290 2.297 1.00 0.00 C ATOM 165 C CYS A 15 0.596 -5.403 2.326 1.00 0.00 C ATOM 166 O CYS A 15 0.833 -6.019 3.366 1.00 0.00 O ATOM 167 CB CYS A 15 -0.082 -3.207 3.315 1.00 0.00 C ATOM 168 SG CYS A 15 1.423 -2.270 2.895 1.00 0.00 S ATOM 0 H CYS A 15 -2.137 -4.587 3.501 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.458 -3.853 1.299 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.917 -2.512 3.405 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.053 -3.672 4.292 1.00 0.00 H new ATOM 173 N ASP A 16 1.216 -5.655 1.179 1.00 0.00 N ATOM 174 CA ASP A 16 2.235 -6.693 1.072 1.00 0.00 C ATOM 175 C ASP A 16 3.538 -6.245 1.728 1.00 0.00 C ATOM 176 O ASP A 16 4.409 -7.063 2.022 1.00 0.00 O ATOM 177 CB ASP A 16 2.483 -7.045 -0.395 1.00 0.00 C ATOM 178 CG ASP A 16 1.581 -8.161 -0.883 1.00 0.00 C ATOM 179 OD1 ASP A 16 1.394 -9.143 -0.134 1.00 0.00 O ATOM 180 OD2 ASP A 16 1.063 -8.054 -2.014 1.00 0.00 O ATOM 0 H ASP A 16 1.031 -5.155 0.310 1.00 0.00 H new ATOM 0 HA ASP A 16 1.872 -7.579 1.593 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.325 -6.159 -1.010 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.524 -7.341 -0.524 1.00 0.00 H new ATOM 185 N GLU A 17 3.663 -4.941 1.954 1.00 0.00 N ATOM 186 CA GLU A 17 4.861 -4.385 2.573 1.00 0.00 C ATOM 187 C GLU A 17 4.972 -4.821 4.031 1.00 0.00 C ATOM 188 O GLU A 17 6.046 -5.204 4.496 1.00 0.00 O ATOM 189 CB GLU A 17 4.844 -2.857 2.486 1.00 0.00 C ATOM 190 CG GLU A 17 4.689 -2.330 1.069 1.00 0.00 C ATOM 191 CD GLU A 17 6.015 -2.204 0.345 1.00 0.00 C ATOM 192 OE1 GLU A 17 6.772 -3.196 0.315 1.00 0.00 O ATOM 193 OE2 GLU A 17 6.295 -1.112 -0.193 1.00 0.00 O ATOM 0 H GLU A 17 2.950 -4.250 1.718 1.00 0.00 H new ATOM 0 HA GLU A 17 5.728 -4.763 2.032 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.027 -2.476 3.098 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.769 -2.467 2.911 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.034 -2.996 0.507 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.202 -1.355 1.099 1.00 0.00 H new ATOM 200 N CYS A 18 3.854 -4.760 4.747 1.00 0.00 N ATOM 201 CA CYS A 18 3.824 -5.147 6.153 1.00 0.00 C ATOM 202 C CYS A 18 2.808 -6.261 6.388 1.00 0.00 C ATOM 203 O CYS A 18 3.067 -7.205 7.133 1.00 0.00 O ATOM 204 CB CYS A 18 3.486 -3.939 7.028 1.00 0.00 C ATOM 205 SG CYS A 18 1.837 -3.231 6.715 1.00 0.00 S ATOM 0 H CYS A 18 2.957 -4.446 4.377 1.00 0.00 H new ATOM 0 HA CYS A 18 4.812 -5.518 6.424 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.550 -4.234 8.075 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.238 -3.166 6.868 1.00 0.00 H new ATOM 210 N GLY A 19 1.649 -6.142 5.747 1.00 0.00 N ATOM 211 CA GLY A 19 0.611 -7.145 5.900 1.00 0.00 C ATOM 212 C GLY A 19 -0.641 -6.590 6.550 1.00 0.00 C ATOM 213 O GLY A 19 -1.364 -7.311 7.239 1.00 0.00 O ATOM 0 H GLY A 19 1.411 -5.370 5.125 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.358 -7.554 4.922 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.993 -7.970 6.501 1.00 0.00 H new ATOM 217 N LYS A 20 -0.897 -5.305 6.334 1.00 0.00 N ATOM 218 CA LYS A 20 -2.070 -4.652 6.904 1.00 0.00 C ATOM 219 C LYS A 20 -3.307 -4.912 6.050 1.00 0.00 C ATOM 220 O LYS A 20 -3.220 -5.524 4.987 1.00 0.00 O ATOM 221 CB LYS A 20 -1.830 -3.145 7.028 1.00 0.00 C ATOM 222 CG LYS A 20 -1.113 -2.746 8.306 1.00 0.00 C ATOM 223 CD LYS A 20 -2.092 -2.503 9.442 1.00 0.00 C ATOM 224 CE LYS A 20 -1.412 -1.845 10.633 1.00 0.00 C ATOM 225 NZ LYS A 20 -0.411 -2.747 11.267 1.00 0.00 N ATOM 0 H LYS A 20 -0.308 -4.694 5.768 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.241 -5.070 7.896 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.245 -2.807 6.173 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.789 -2.628 6.983 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.411 -3.530 8.591 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.528 -1.843 8.129 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.907 -1.870 9.092 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.534 -3.450 9.752 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.921 -0.927 10.310 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.164 -1.562 11.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.018 -2.269 12.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.881 -3.619 11.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.330 -2.984 10.576 1.00 0.00 H new ATOM 239 N ASN A 21 -4.456 -4.442 6.523 1.00 0.00 N ATOM 240 CA ASN A 21 -5.711 -4.623 5.802 1.00 0.00 C ATOM 241 C ASN A 21 -6.430 -3.291 5.617 1.00 0.00 C ATOM 242 O ASN A 21 -6.445 -2.451 6.517 1.00 0.00 O ATOM 243 CB ASN A 21 -6.616 -5.605 6.550 1.00 0.00 C ATOM 244 CG ASN A 21 -7.563 -6.340 5.622 1.00 0.00 C ATOM 245 OD1 ASN A 21 -8.418 -5.731 4.979 1.00 0.00 O ATOM 246 ND2 ASN A 21 -7.414 -7.658 5.548 1.00 0.00 N ATOM 0 H ASN A 21 -4.545 -3.933 7.402 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.480 -5.030 4.818 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.000 -6.329 7.083 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.193 -5.064 7.300 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.022 -8.207 4.940 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.692 -8.121 6.099 1.00 0.00 H new ATOM 253 N PHE A 22 -7.027 -3.104 4.444 1.00 0.00 N ATOM 254 CA PHE A 22 -7.748 -1.874 4.141 1.00 0.00 C ATOM 255 C PHE A 22 -8.914 -2.146 3.195 1.00 0.00 C ATOM 256 O PHE A 22 -8.714 -2.477 2.026 1.00 0.00 O ATOM 257 CB PHE A 22 -6.802 -0.843 3.519 1.00 0.00 C ATOM 258 CG PHE A 22 -5.537 -0.641 4.303 1.00 0.00 C ATOM 259 CD1 PHE A 22 -4.423 -1.429 4.060 1.00 0.00 C ATOM 260 CD2 PHE A 22 -5.462 0.336 5.283 1.00 0.00 C ATOM 261 CE1 PHE A 22 -3.258 -1.245 4.781 1.00 0.00 C ATOM 262 CE2 PHE A 22 -4.299 0.524 6.006 1.00 0.00 C ATOM 263 CZ PHE A 22 -3.195 -0.267 5.754 1.00 0.00 C ATOM 0 H PHE A 22 -7.025 -3.789 3.688 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.145 -1.476 5.075 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.547 -1.160 2.508 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.323 0.111 3.433 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.466 -2.195 3.300 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.322 0.958 5.484 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.397 -1.866 4.583 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.254 1.289 6.767 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.285 -0.121 6.317 1.00 0.00 H new ATOM 273 N CYS A 23 -10.130 -2.004 3.709 1.00 0.00 N ATOM 274 CA CYS A 23 -11.329 -2.236 2.912 1.00 0.00 C ATOM 275 C CYS A 23 -11.290 -1.423 1.622 1.00 0.00 C ATOM 276 O CYS A 23 -11.641 -1.920 0.552 1.00 0.00 O ATOM 277 CB CYS A 23 -12.580 -1.878 3.717 1.00 0.00 C ATOM 278 SG CYS A 23 -12.994 -3.075 5.008 1.00 0.00 S ATOM 0 H CYS A 23 -10.312 -1.729 4.674 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.363 -3.294 2.653 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.436 -0.900 4.176 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.425 -1.789 3.034 1.00 0.00 H new ATOM 0 HG CYS A 23 -14.064 -2.685 5.635 1.00 0.00 H new ATOM 284 N TYR A 24 -10.863 -0.170 1.732 1.00 0.00 N ATOM 285 CA TYR A 24 -10.783 0.714 0.575 1.00 0.00 C ATOM 286 C TYR A 24 -9.332 0.933 0.157 1.00 0.00 C ATOM 287 O TYR A 24 -8.519 1.435 0.935 1.00 0.00 O ATOM 288 CB TYR A 24 -11.443 2.058 0.887 1.00 0.00 C ATOM 289 CG TYR A 24 -11.363 2.449 2.346 1.00 0.00 C ATOM 290 CD1 TYR A 24 -12.056 1.736 3.316 1.00 0.00 C ATOM 291 CD2 TYR A 24 -10.592 3.531 2.753 1.00 0.00 C ATOM 292 CE1 TYR A 24 -11.985 2.090 4.649 1.00 0.00 C ATOM 293 CE2 TYR A 24 -10.515 3.891 4.085 1.00 0.00 C ATOM 294 CZ TYR A 24 -11.214 3.168 5.029 1.00 0.00 C ATOM 295 OH TYR A 24 -11.140 3.523 6.356 1.00 0.00 O ATOM 0 H TYR A 24 -10.567 0.256 2.610 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.313 0.239 -0.251 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.970 2.834 0.285 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.490 2.017 0.588 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.661 0.890 3.023 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.044 4.100 2.016 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.531 1.525 5.390 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.911 4.734 4.385 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.554 4.303 6.454 1.00 0.00 H new ATOM 305 N ILE A 25 -9.015 0.553 -1.076 1.00 0.00 N ATOM 306 CA ILE A 25 -7.663 0.709 -1.599 1.00 0.00 C ATOM 307 C ILE A 25 -7.095 2.081 -1.253 1.00 0.00 C ATOM 308 O ILE A 25 -5.929 2.205 -0.876 1.00 0.00 O ATOM 309 CB ILE A 25 -7.626 0.521 -3.127 1.00 0.00 C ATOM 310 CG1 ILE A 25 -6.181 0.368 -3.609 1.00 0.00 C ATOM 311 CG2 ILE A 25 -8.301 1.694 -3.822 1.00 0.00 C ATOM 312 CD1 ILE A 25 -5.633 -1.032 -3.442 1.00 0.00 C ATOM 0 H ILE A 25 -9.675 0.135 -1.731 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.052 -0.063 -1.131 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.172 -0.388 -3.380 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.126 0.648 -4.661 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.548 1.065 -3.060 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -8.267 1.546 -4.901 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.340 1.760 -3.498 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.781 2.617 -3.565 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.606 -1.066 -3.804 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.656 -1.308 -2.388 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -6.243 -1.732 -4.014 1.00 0.00 H new ATOM 324 N SER A 26 -7.926 3.110 -1.382 1.00 0.00 N ATOM 325 CA SER A 26 -7.506 4.474 -1.085 1.00 0.00 C ATOM 326 C SER A 26 -6.730 4.530 0.227 1.00 0.00 C ATOM 327 O SER A 26 -5.686 5.175 0.317 1.00 0.00 O ATOM 328 CB SER A 26 -8.722 5.401 -1.012 1.00 0.00 C ATOM 329 OG SER A 26 -9.044 5.920 -2.291 1.00 0.00 O ATOM 0 H SER A 26 -8.895 3.025 -1.690 1.00 0.00 H new ATOM 0 HA SER A 26 -6.851 4.809 -1.889 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.576 4.855 -0.612 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.517 6.221 -0.324 1.00 0.00 H new ATOM 0 HG SER A 26 -9.825 6.508 -2.218 1.00 0.00 H new ATOM 335 N ALA A 27 -7.250 3.850 1.244 1.00 0.00 N ATOM 336 CA ALA A 27 -6.607 3.820 2.552 1.00 0.00 C ATOM 337 C ALA A 27 -5.211 3.212 2.463 1.00 0.00 C ATOM 338 O ALA A 27 -4.236 3.799 2.932 1.00 0.00 O ATOM 339 CB ALA A 27 -7.461 3.043 3.542 1.00 0.00 C ATOM 0 H ALA A 27 -8.115 3.312 1.187 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.506 4.847 2.904 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.969 3.029 4.514 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.436 3.522 3.636 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.591 2.021 3.186 1.00 0.00 H new ATOM 345 N LEU A 28 -5.123 2.032 1.859 1.00 0.00 N ATOM 346 CA LEU A 28 -3.845 1.343 1.709 1.00 0.00 C ATOM 347 C LEU A 28 -2.786 2.278 1.135 1.00 0.00 C ATOM 348 O LEU A 28 -1.665 2.346 1.639 1.00 0.00 O ATOM 349 CB LEU A 28 -4.006 0.120 0.804 1.00 0.00 C ATOM 350 CG LEU A 28 -2.741 -0.358 0.091 1.00 0.00 C ATOM 351 CD1 LEU A 28 -1.779 -0.997 1.080 1.00 0.00 C ATOM 352 CD2 LEU A 28 -3.093 -1.336 -1.021 1.00 0.00 C ATOM 0 H LEU A 28 -5.920 1.532 1.465 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.518 1.017 2.696 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.394 -0.703 1.405 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.760 0.347 0.050 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.250 0.507 -0.354 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.885 -1.331 0.554 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.501 -0.267 1.841 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.260 -1.851 1.556 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.181 -1.666 -1.518 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.608 -2.198 -0.598 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.743 -0.845 -1.745 1.00 0.00 H new ATOM 364 N ARG A 29 -3.150 2.999 0.080 1.00 0.00 N ATOM 365 CA ARG A 29 -2.232 3.932 -0.562 1.00 0.00 C ATOM 366 C ARG A 29 -1.695 4.946 0.444 1.00 0.00 C ATOM 367 O ARG A 29 -0.502 5.251 0.456 1.00 0.00 O ATOM 368 CB ARG A 29 -2.931 4.660 -1.712 1.00 0.00 C ATOM 369 CG ARG A 29 -3.618 3.727 -2.695 1.00 0.00 C ATOM 370 CD ARG A 29 -2.610 2.897 -3.473 1.00 0.00 C ATOM 371 NE ARG A 29 -1.691 3.731 -4.243 1.00 0.00 N ATOM 372 CZ ARG A 29 -1.012 3.297 -5.299 1.00 0.00 C ATOM 373 NH1 ARG A 29 -1.148 2.043 -5.708 1.00 0.00 N ATOM 374 NH2 ARG A 29 -0.196 4.117 -5.948 1.00 0.00 N ATOM 0 H ARG A 29 -4.075 2.955 -0.349 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.393 3.361 -0.959 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.670 5.348 -1.300 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.198 5.263 -2.248 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.297 3.066 -2.157 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.224 4.310 -3.389 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.042 2.275 -2.781 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.139 2.223 -4.147 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.563 4.701 -3.954 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.775 1.410 -5.212 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.626 1.712 -6.519 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.089 5.082 -5.636 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.325 3.782 -6.759 1.00 0.00 H new ATOM 388 N ILE A 30 -2.583 5.463 1.286 1.00 0.00 N ATOM 389 CA ILE A 30 -2.198 6.441 2.296 1.00 0.00 C ATOM 390 C ILE A 30 -1.227 5.837 3.305 1.00 0.00 C ATOM 391 O ILE A 30 -0.258 6.478 3.712 1.00 0.00 O ATOM 392 CB ILE A 30 -3.426 6.989 3.046 1.00 0.00 C ATOM 393 CG1 ILE A 30 -4.381 7.680 2.070 1.00 0.00 C ATOM 394 CG2 ILE A 30 -2.992 7.952 4.142 1.00 0.00 C ATOM 395 CD1 ILE A 30 -5.812 7.727 2.556 1.00 0.00 C ATOM 0 H ILE A 30 -3.574 5.221 1.289 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.708 7.261 1.771 1.00 0.00 H new ATOM 0 HB ILE A 30 -3.952 6.154 3.510 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.033 8.697 1.892 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.348 7.160 1.113 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.871 8.331 4.663 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.347 7.431 4.850 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.446 8.785 3.699 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.432 8.231 1.814 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.179 6.712 2.706 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.858 8.273 3.498 1.00 0.00 H new ATOM 407 N HIS A 31 -1.494 4.597 3.704 1.00 0.00 N ATOM 408 CA HIS A 31 -0.642 3.904 4.665 1.00 0.00 C ATOM 409 C HIS A 31 0.734 3.624 4.068 1.00 0.00 C ATOM 410 O HIS A 31 1.758 3.870 4.705 1.00 0.00 O ATOM 411 CB HIS A 31 -1.296 2.594 5.105 1.00 0.00 C ATOM 412 CG HIS A 31 -0.314 1.553 5.545 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.267 1.547 6.796 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.189 0.478 4.894 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.085 0.515 6.895 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.056 -0.151 5.754 1.00 0.00 N ATOM 0 H HIS A 31 -2.292 4.052 3.377 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.517 4.549 5.534 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.987 2.799 5.923 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.888 2.198 4.280 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.092 2.233 7.530 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.047 0.172 3.886 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.677 0.259 7.761 1.00 0.00 H new ATOM 424 N GLN A 32 0.749 3.109 2.843 1.00 0.00 N ATOM 425 CA GLN A 32 1.999 2.795 2.162 1.00 0.00 C ATOM 426 C GLN A 32 3.025 3.904 2.369 1.00 0.00 C ATOM 427 O GLN A 32 4.225 3.644 2.459 1.00 0.00 O ATOM 428 CB GLN A 32 1.752 2.585 0.668 1.00 0.00 C ATOM 429 CG GLN A 32 1.170 1.221 0.333 1.00 0.00 C ATOM 430 CD GLN A 32 1.355 0.850 -1.126 1.00 0.00 C ATOM 431 OE1 GLN A 32 0.572 1.474 -1.999 1.00 0.00 O flip ATOM 432 NE2 GLN A 32 2.191 0.013 -1.464 1.00 0.00 N flip ATOM 0 H GLN A 32 -0.090 2.900 2.302 1.00 0.00 H new ATOM 0 HA GLN A 32 2.395 1.874 2.590 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.074 3.359 0.308 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.692 2.711 0.132 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.643 0.465 0.959 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.107 1.215 0.574 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.771 -0.442 -0.759 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.304 -0.226 -2.449 1.00 0.00 H new ATOM 441 N ARG A 33 2.545 5.141 2.444 1.00 0.00 N ATOM 442 CA ARG A 33 3.421 6.290 2.639 1.00 0.00 C ATOM 443 C ARG A 33 4.487 5.990 3.688 1.00 0.00 C ATOM 444 O ARG A 33 5.651 6.357 3.529 1.00 0.00 O ATOM 445 CB ARG A 33 2.606 7.514 3.061 1.00 0.00 C ATOM 446 CG ARG A 33 1.565 7.935 2.036 1.00 0.00 C ATOM 447 CD ARG A 33 0.839 9.200 2.467 1.00 0.00 C ATOM 448 NE ARG A 33 1.570 10.407 2.087 1.00 0.00 N ATOM 449 CZ ARG A 33 1.399 11.585 2.676 1.00 0.00 C ATOM 450 NH1 ARG A 33 0.529 11.714 3.668 1.00 0.00 N ATOM 451 NH2 ARG A 33 2.101 12.637 2.274 1.00 0.00 N ATOM 0 H ARG A 33 1.554 5.373 2.373 1.00 0.00 H new ATOM 0 HA ARG A 33 3.917 6.501 1.692 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.107 7.300 4.006 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.285 8.348 3.241 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.048 8.101 1.073 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.844 7.130 1.896 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.153 9.220 2.016 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.698 9.187 3.548 1.00 0.00 H new ATOM 0 HE ARG A 33 2.248 10.341 1.328 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.011 10.907 3.981 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.400 12.620 4.118 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.772 12.541 1.512 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.969 13.541 2.727 1.00 0.00 H new ATOM 465 N VAL A 34 4.081 5.319 4.762 1.00 0.00 N ATOM 466 CA VAL A 34 5.001 4.968 5.837 1.00 0.00 C ATOM 467 C VAL A 34 6.158 4.123 5.317 1.00 0.00 C ATOM 468 O VAL A 34 7.297 4.272 5.760 1.00 0.00 O ATOM 469 CB VAL A 34 4.282 4.199 6.962 1.00 0.00 C ATOM 470 CG1 VAL A 34 3.022 4.934 7.391 1.00 0.00 C ATOM 471 CG2 VAL A 34 3.956 2.782 6.513 1.00 0.00 C ATOM 0 H VAL A 34 3.121 5.008 4.910 1.00 0.00 H new ATOM 0 HA VAL A 34 5.391 5.904 6.238 1.00 0.00 H new ATOM 0 HB VAL A 34 4.949 4.140 7.822 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.528 4.376 8.186 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.286 5.927 7.755 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.347 5.027 6.540 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.448 2.253 7.319 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.307 2.818 5.638 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.878 2.259 6.260 1.00 0.00 H new ATOM 481 N HIS A 35 5.859 3.236 4.374 1.00 0.00 N ATOM 482 CA HIS A 35 6.875 2.367 3.791 1.00 0.00 C ATOM 483 C HIS A 35 7.815 3.160 2.888 1.00 0.00 C ATOM 484 O HIS A 35 8.798 2.625 2.378 1.00 0.00 O ATOM 485 CB HIS A 35 6.217 1.239 2.997 1.00 0.00 C ATOM 486 CG HIS A 35 5.580 0.192 3.859 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.304 -0.764 4.540 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.280 -0.045 4.149 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.476 -1.544 5.211 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.241 -1.129 4.991 1.00 0.00 N ATOM 0 H HIS A 35 4.921 3.100 3.997 1.00 0.00 H new ATOM 0 HA HIS A 35 7.459 1.936 4.604 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.461 1.664 2.337 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.967 0.768 2.361 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.320 -0.854 4.527 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.431 0.514 3.786 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.760 -2.379 5.834 1.00 0.00 H new ATOM 498 N MET A 36 7.504 4.438 2.695 1.00 0.00 N ATOM 499 CA MET A 36 8.322 5.304 1.853 1.00 0.00 C ATOM 500 C MET A 36 9.332 6.081 2.692 1.00 0.00 C ATOM 501 O MET A 36 9.754 7.174 2.317 1.00 0.00 O ATOM 502 CB MET A 36 7.436 6.275 1.071 1.00 0.00 C ATOM 503 CG MET A 36 6.424 5.584 0.171 1.00 0.00 C ATOM 504 SD MET A 36 7.111 5.146 -1.437 1.00 0.00 S ATOM 505 CE MET A 36 5.664 5.312 -2.480 1.00 0.00 C ATOM 0 H MET A 36 6.693 4.896 3.110 1.00 0.00 H new ATOM 0 HA MET A 36 8.868 4.675 1.150 1.00 0.00 H new ATOM 0 HB2 MET A 36 6.906 6.917 1.774 1.00 0.00 H new ATOM 0 HB3 MET A 36 8.068 6.922 0.463 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.061 4.683 0.664 1.00 0.00 H new ATOM 0 HG3 MET A 36 5.564 6.238 0.028 1.00 0.00 H new ATOM 0 HE1 MET A 36 5.929 5.073 -3.510 1.00 0.00 H new ATOM 0 HE2 MET A 36 4.888 4.628 -2.137 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.294 6.336 -2.429 1.00 0.00 H new ATOM 515 N GLY A 37 9.715 5.509 3.830 1.00 0.00 N ATOM 516 CA GLY A 37 10.671 6.163 4.703 1.00 0.00 C ATOM 517 C GLY A 37 10.151 7.476 5.253 1.00 0.00 C ATOM 518 O GLY A 37 9.253 8.086 4.673 1.00 0.00 O ATOM 0 H GLY A 37 9.380 4.605 4.162 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.916 5.498 5.531 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.595 6.343 4.154 1.00 0.00 H new ATOM 522 N GLU A 38 10.716 7.912 6.374 1.00 0.00 N ATOM 523 CA GLU A 38 10.301 9.161 7.003 1.00 0.00 C ATOM 524 C GLU A 38 11.399 10.215 6.896 1.00 0.00 C ATOM 525 O GLU A 38 11.916 10.695 7.905 1.00 0.00 O ATOM 526 CB GLU A 38 9.947 8.925 8.473 1.00 0.00 C ATOM 527 CG GLU A 38 8.951 9.930 9.027 1.00 0.00 C ATOM 528 CD GLU A 38 9.437 11.361 8.906 1.00 0.00 C ATOM 529 OE1 GLU A 38 10.382 11.732 9.633 1.00 0.00 O ATOM 530 OE2 GLU A 38 8.872 12.110 8.081 1.00 0.00 O ATOM 0 H GLU A 38 11.462 7.420 6.865 1.00 0.00 H new ATOM 0 HA GLU A 38 9.418 9.526 6.478 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.537 7.921 8.583 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.859 8.964 9.069 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.004 9.826 8.498 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.757 9.704 10.075 1.00 0.00 H new ATOM 537 N LYS A 39 11.751 10.571 5.665 1.00 0.00 N ATOM 538 CA LYS A 39 12.787 11.568 5.423 1.00 0.00 C ATOM 539 C LYS A 39 12.738 12.670 6.476 1.00 0.00 C ATOM 540 O LYS A 39 11.705 13.313 6.668 1.00 0.00 O ATOM 541 CB LYS A 39 12.624 12.175 4.027 1.00 0.00 C ATOM 542 CG LYS A 39 12.816 11.172 2.903 1.00 0.00 C ATOM 543 CD LYS A 39 14.288 10.933 2.613 1.00 0.00 C ATOM 544 CE LYS A 39 14.479 9.908 1.506 1.00 0.00 C ATOM 545 NZ LYS A 39 15.893 9.450 1.412 1.00 0.00 N ATOM 0 H LYS A 39 11.334 10.183 4.819 1.00 0.00 H new ATOM 0 HA LYS A 39 13.755 11.072 5.486 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.630 12.615 3.945 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.342 12.986 3.906 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.339 10.229 3.171 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.321 11.535 2.002 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.760 11.872 2.326 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.787 10.589 3.519 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.831 9.051 1.689 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.173 10.341 0.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.982 8.752 0.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 16.509 10.264 1.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 16.177 9.014 2.312 1.00 0.00 H new ATOM 559 N CYS A 40 13.859 12.884 7.155 1.00 0.00 N ATOM 560 CA CYS A 40 13.944 13.909 8.189 1.00 0.00 C ATOM 561 C CYS A 40 15.007 14.946 7.842 1.00 0.00 C ATOM 562 O CYS A 40 16.183 14.776 8.165 1.00 0.00 O ATOM 563 CB CYS A 40 14.259 13.272 9.544 1.00 0.00 C ATOM 564 SG CYS A 40 14.194 14.426 10.935 1.00 0.00 S ATOM 0 H CYS A 40 14.722 12.361 7.008 1.00 0.00 H new ATOM 0 HA CYS A 40 12.978 14.411 8.247 1.00 0.00 H new ATOM 0 HB2 CYS A 40 13.553 12.461 9.725 1.00 0.00 H new ATOM 0 HB3 CYS A 40 15.253 12.826 9.502 1.00 0.00 H new ATOM 0 HG CYS A 40 14.472 13.794 12.036 1.00 0.00 H new ATOM 570 N SER A 41 14.587 16.018 7.179 1.00 0.00 N ATOM 571 CA SER A 41 15.504 17.080 6.782 1.00 0.00 C ATOM 572 C SER A 41 15.055 18.425 7.346 1.00 0.00 C ATOM 573 O SER A 41 14.319 19.168 6.698 1.00 0.00 O ATOM 574 CB SER A 41 15.596 17.159 5.257 1.00 0.00 C ATOM 575 OG SER A 41 14.315 17.330 4.676 1.00 0.00 O ATOM 0 H SER A 41 13.617 16.174 6.905 1.00 0.00 H new ATOM 0 HA SER A 41 16.489 16.846 7.187 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.242 17.989 4.971 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.056 16.250 4.870 1.00 0.00 H new ATOM 0 HG SER A 41 13.841 18.053 5.137 1.00 0.00 H new ATOM 581 N GLY A 42 15.505 18.730 8.559 1.00 0.00 N ATOM 582 CA GLY A 42 15.140 19.985 9.192 1.00 0.00 C ATOM 583 C GLY A 42 14.736 19.807 10.642 1.00 0.00 C ATOM 584 O GLY A 42 14.153 18.793 11.026 1.00 0.00 O ATOM 0 H GLY A 42 16.116 18.131 9.115 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.981 20.675 9.135 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.316 20.440 8.642 1.00 0.00 H new ATOM 588 N PRO A 43 15.049 20.810 11.475 1.00 0.00 N ATOM 589 CA PRO A 43 14.725 20.783 12.904 1.00 0.00 C ATOM 590 C PRO A 43 13.228 20.907 13.162 1.00 0.00 C ATOM 591 O PRO A 43 12.787 20.953 14.310 1.00 0.00 O ATOM 592 CB PRO A 43 15.466 22.002 13.459 1.00 0.00 C ATOM 593 CG PRO A 43 15.599 22.926 12.298 1.00 0.00 C ATOM 594 CD PRO A 43 15.744 22.049 11.085 1.00 0.00 C ATOM 0 HA PRO A 43 15.016 19.841 13.370 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.910 22.467 14.273 1.00 0.00 H new ATOM 0 HB3 PRO A 43 16.442 21.724 13.858 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.725 23.571 12.211 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.465 23.577 12.415 1.00 0.00 H new ATOM 0 HD2 PRO A 43 15.291 22.504 10.204 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.791 21.864 10.846 1.00 0.00 H new ATOM 602 N SER A 44 12.449 20.961 12.086 1.00 0.00 N ATOM 603 CA SER A 44 11.001 21.084 12.195 1.00 0.00 C ATOM 604 C SER A 44 10.482 20.327 13.415 1.00 0.00 C ATOM 605 O SER A 44 9.927 20.922 14.338 1.00 0.00 O ATOM 606 CB SER A 44 10.325 20.555 10.928 1.00 0.00 C ATOM 607 OG SER A 44 8.915 20.667 11.017 1.00 0.00 O ATOM 0 H SER A 44 12.798 20.921 11.128 1.00 0.00 H new ATOM 0 HA SER A 44 10.759 22.140 12.313 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.683 21.111 10.062 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.601 19.512 10.773 1.00 0.00 H new ATOM 0 HG SER A 44 8.507 20.324 10.195 1.00 0.00 H new ATOM 613 N SER A 45 10.668 19.011 13.410 1.00 0.00 N ATOM 614 CA SER A 45 10.216 18.171 14.513 1.00 0.00 C ATOM 615 C SER A 45 11.152 18.298 15.711 1.00 0.00 C ATOM 616 O SER A 45 12.363 18.452 15.553 1.00 0.00 O ATOM 617 CB SER A 45 10.133 16.710 14.068 1.00 0.00 C ATOM 618 OG SER A 45 11.421 16.189 13.786 1.00 0.00 O ATOM 0 H SER A 45 11.129 18.503 12.655 1.00 0.00 H new ATOM 0 HA SER A 45 9.224 18.509 14.812 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.660 16.115 14.849 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.503 16.632 13.182 1.00 0.00 H new ATOM 0 HG SER A 45 11.341 15.253 13.505 1.00 0.00 H new ATOM 624 N GLY A 46 10.582 18.232 16.910 1.00 0.00 N ATOM 625 CA GLY A 46 11.378 18.341 18.118 1.00 0.00 C ATOM 626 C GLY A 46 12.589 17.429 18.098 1.00 0.00 C ATOM 627 O GLY A 46 13.676 17.868 18.471 1.00 0.00 O ATOM 0 H GLY A 46 9.582 18.105 17.066 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.706 19.373 18.241 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.758 18.098 18.981 1.00 0.00 H new TER 631 GLY A 46 HETATM 632 ZN ZN A 181 2.220 -1.660 5.025 1.00 0.00 ZN