USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 276 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 28 HIS HE2 : A 28 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 13 HIS : no HD1:sc= -0.0456 X(o=-0.11,f=-0.13) USER MOD Set 1.2: A 29 MET CE :methyl -154:sc= -0.0686 (180deg=-0.302) USER MOD Single : A 1 GLY N :NH3+ 144:sc= 0.00814 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00134 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0.502 (180deg=0.477) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 1.28 K(o=1.3,f=-5.3!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.842 2.253 -13.138 1.00 0.00 N ATOM 2 CA GLY A 1 15.959 3.222 -13.107 1.00 0.00 C ATOM 3 C GLY A 1 17.139 2.685 -12.311 1.00 0.00 C ATOM 4 O GLY A 1 16.955 2.067 -11.261 1.00 0.00 O ATOM 0 H1 GLY A 1 13.937 2.765 -13.105 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.892 1.694 -14.013 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.911 1.618 -12.317 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.277 3.445 -14.125 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.618 4.159 -12.667 1.00 0.00 H new ATOM 10 N SER A 2 18.364 2.921 -12.791 1.00 0.00 N ATOM 11 CA SER A 2 19.616 2.407 -12.196 1.00 0.00 C ATOM 12 C SER A 2 20.158 3.228 -11.011 1.00 0.00 C ATOM 13 O SER A 2 21.089 2.787 -10.332 1.00 0.00 O ATOM 14 CB SER A 2 20.683 2.285 -13.292 1.00 0.00 C ATOM 15 OG SER A 2 20.889 3.534 -13.937 1.00 0.00 O ATOM 0 H SER A 2 18.524 3.488 -13.624 1.00 0.00 H new ATOM 0 HA SER A 2 19.372 1.432 -11.773 1.00 0.00 H new ATOM 0 HB2 SER A 2 21.620 1.937 -12.857 1.00 0.00 H new ATOM 0 HB3 SER A 2 20.375 1.539 -14.024 1.00 0.00 H new ATOM 0 HG SER A 2 21.574 3.435 -14.631 1.00 0.00 H new ATOM 21 N SER A 3 19.582 4.404 -10.732 1.00 0.00 N ATOM 22 CA SER A 3 20.064 5.354 -9.710 1.00 0.00 C ATOM 23 C SER A 3 19.958 4.845 -8.261 1.00 0.00 C ATOM 24 O SER A 3 20.733 5.277 -7.404 1.00 0.00 O ATOM 25 CB SER A 3 19.291 6.676 -9.825 1.00 0.00 C ATOM 26 OG SER A 3 19.343 7.181 -11.153 1.00 0.00 O ATOM 0 H SER A 3 18.749 4.733 -11.219 1.00 0.00 H new ATOM 0 HA SER A 3 21.126 5.488 -9.916 1.00 0.00 H new ATOM 0 HB2 SER A 3 18.253 6.521 -9.531 1.00 0.00 H new ATOM 0 HB3 SER A 3 19.712 7.409 -9.136 1.00 0.00 H new ATOM 0 HG SER A 3 18.843 8.022 -11.203 1.00 0.00 H new ATOM 32 N GLY A 4 19.020 3.935 -7.974 1.00 0.00 N ATOM 33 CA GLY A 4 18.830 3.318 -6.653 1.00 0.00 C ATOM 34 C GLY A 4 17.428 2.737 -6.429 1.00 0.00 C ATOM 35 O GLY A 4 16.515 2.937 -7.236 1.00 0.00 O ATOM 0 H GLY A 4 18.355 3.598 -8.670 1.00 0.00 H new ATOM 0 HA2 GLY A 4 19.565 2.524 -6.526 1.00 0.00 H new ATOM 0 HA3 GLY A 4 19.030 4.064 -5.883 1.00 0.00 H new ATOM 39 N SER A 5 17.251 2.037 -5.305 1.00 0.00 N ATOM 40 CA SER A 5 15.994 1.367 -4.902 1.00 0.00 C ATOM 41 C SER A 5 15.049 2.255 -4.064 1.00 0.00 C ATOM 42 O SER A 5 14.056 1.769 -3.518 1.00 0.00 O ATOM 43 CB SER A 5 16.309 0.062 -4.155 1.00 0.00 C ATOM 44 OG SER A 5 17.154 -0.778 -4.932 1.00 0.00 O ATOM 0 H SER A 5 17.999 1.912 -4.622 1.00 0.00 H new ATOM 0 HA SER A 5 15.455 1.150 -5.824 1.00 0.00 H new ATOM 0 HB2 SER A 5 16.791 0.290 -3.204 1.00 0.00 H new ATOM 0 HB3 SER A 5 15.382 -0.462 -3.924 1.00 0.00 H new ATOM 0 HG SER A 5 17.342 -1.602 -4.436 1.00 0.00 H new ATOM 50 N SER A 6 15.362 3.547 -3.928 1.00 0.00 N ATOM 51 CA SER A 6 14.641 4.528 -3.099 1.00 0.00 C ATOM 52 C SER A 6 13.223 4.851 -3.605 1.00 0.00 C ATOM 53 O SER A 6 12.900 4.658 -4.782 1.00 0.00 O ATOM 54 CB SER A 6 15.457 5.828 -3.017 1.00 0.00 C ATOM 55 OG SER A 6 16.794 5.575 -2.605 1.00 0.00 O ATOM 0 H SER A 6 16.159 3.960 -4.412 1.00 0.00 H new ATOM 0 HA SER A 6 14.524 4.071 -2.116 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.461 6.319 -3.990 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.982 6.514 -2.316 1.00 0.00 H new ATOM 0 HG SER A 6 17.289 6.420 -2.564 1.00 0.00 H new ATOM 61 N GLY A 7 12.386 5.403 -2.717 1.00 0.00 N ATOM 62 CA GLY A 7 11.005 5.816 -3.006 1.00 0.00 C ATOM 63 C GLY A 7 9.947 4.740 -2.761 1.00 0.00 C ATOM 64 O GLY A 7 10.248 3.580 -2.471 1.00 0.00 O ATOM 0 H GLY A 7 12.658 5.580 -1.750 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.766 6.686 -2.394 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.946 6.132 -4.047 1.00 0.00 H new ATOM 68 N LEU A 8 8.684 5.155 -2.890 1.00 0.00 N ATOM 69 CA LEU A 8 7.491 4.307 -2.823 1.00 0.00 C ATOM 70 C LEU A 8 6.723 4.397 -4.150 1.00 0.00 C ATOM 71 O LEU A 8 6.579 5.477 -4.727 1.00 0.00 O ATOM 72 CB LEU A 8 6.608 4.711 -1.627 1.00 0.00 C ATOM 73 CG LEU A 8 7.306 4.640 -0.255 1.00 0.00 C ATOM 74 CD1 LEU A 8 6.381 5.182 0.832 1.00 0.00 C ATOM 75 CD2 LEU A 8 7.687 3.207 0.124 1.00 0.00 C ATOM 0 H LEU A 8 8.455 6.136 -3.051 1.00 0.00 H new ATOM 0 HA LEU A 8 7.790 3.270 -2.669 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.251 5.729 -1.785 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.731 4.065 -1.606 1.00 0.00 H new ATOM 0 HG LEU A 8 8.213 5.239 -0.333 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.883 5.127 1.798 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.130 6.219 0.612 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.469 4.586 0.864 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.176 3.206 1.098 1.00 0.00 H new ATOM 0 HD22 LEU A 8 6.789 2.591 0.168 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.368 2.802 -0.624 1.00 0.00 H new ATOM 87 N LEU A 9 6.252 3.248 -4.628 1.00 0.00 N ATOM 88 CA LEU A 9 5.680 3.072 -5.971 1.00 0.00 C ATOM 89 C LEU A 9 4.172 2.761 -5.987 1.00 0.00 C ATOM 90 O LEU A 9 3.504 3.058 -6.978 1.00 0.00 O ATOM 91 CB LEU A 9 6.470 1.959 -6.681 1.00 0.00 C ATOM 92 CG LEU A 9 7.937 2.289 -7.018 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.586 1.086 -7.704 1.00 0.00 C ATOM 94 CD2 LEU A 9 8.080 3.495 -7.950 1.00 0.00 C ATOM 0 H LEU A 9 6.255 2.387 -4.081 1.00 0.00 H new ATOM 0 HA LEU A 9 5.771 4.025 -6.493 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.453 1.069 -6.052 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.952 1.705 -7.606 1.00 0.00 H new ATOM 0 HG LEU A 9 8.426 2.529 -6.074 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.624 1.319 -7.942 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.552 0.225 -7.037 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.046 0.856 -8.622 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.136 3.677 -8.150 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.562 3.293 -8.888 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.644 4.374 -7.477 1.00 0.00 H new ATOM 106 N TYR A 10 3.637 2.186 -4.906 1.00 0.00 N ATOM 107 CA TYR A 10 2.247 1.717 -4.805 1.00 0.00 C ATOM 108 C TYR A 10 1.518 2.351 -3.618 1.00 0.00 C ATOM 109 O TYR A 10 2.122 2.574 -2.568 1.00 0.00 O ATOM 110 CB TYR A 10 2.222 0.184 -4.724 1.00 0.00 C ATOM 111 CG TYR A 10 2.886 -0.472 -5.920 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.279 -0.683 -5.923 1.00 0.00 C ATOM 113 CD2 TYR A 10 2.125 -0.789 -7.061 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.915 -1.185 -7.075 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.755 -1.304 -8.209 1.00 0.00 C ATOM 116 CZ TYR A 10 4.156 -1.497 -8.223 1.00 0.00 C ATOM 117 OH TYR A 10 4.775 -1.991 -9.327 1.00 0.00 O ATOM 0 H TYR A 10 4.172 2.028 -4.052 1.00 0.00 H new ATOM 0 HA TYR A 10 1.713 2.030 -5.702 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.725 -0.137 -3.812 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.189 -0.156 -4.654 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.860 -0.459 -5.041 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.056 -0.637 -7.055 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.985 -1.331 -7.080 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.168 -1.552 -9.081 1.00 0.00 H new ATOM 0 HH TYR A 10 4.111 -2.154 -10.029 1.00 0.00 H new ATOM 127 N ASP A 11 0.221 2.622 -3.769 1.00 0.00 N ATOM 128 CA ASP A 11 -0.594 3.353 -2.792 1.00 0.00 C ATOM 129 C ASP A 11 -1.941 2.678 -2.480 1.00 0.00 C ATOM 130 O ASP A 11 -2.573 2.063 -3.346 1.00 0.00 O ATOM 131 CB ASP A 11 -0.790 4.806 -3.256 1.00 0.00 C ATOM 132 CG ASP A 11 -1.720 4.940 -4.478 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.288 4.616 -5.611 1.00 0.00 O ATOM 134 OD2 ASP A 11 -2.870 5.410 -4.314 1.00 0.00 O ATOM 0 H ASP A 11 -0.307 2.333 -4.593 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.044 3.343 -1.851 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.199 5.390 -2.432 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.182 5.236 -3.500 1.00 0.00 H new ATOM 139 N CYS A 12 -2.366 2.815 -1.224 1.00 0.00 N ATOM 140 CA CYS A 12 -3.664 2.401 -0.699 1.00 0.00 C ATOM 141 C CYS A 12 -4.745 3.449 -1.022 1.00 0.00 C ATOM 142 O CYS A 12 -4.572 4.643 -0.759 1.00 0.00 O ATOM 143 CB CYS A 12 -3.500 2.177 0.810 1.00 0.00 C ATOM 144 SG CYS A 12 -5.097 1.766 1.573 1.00 0.00 S ATOM 0 H CYS A 12 -1.780 3.242 -0.507 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.997 1.475 -1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.788 1.371 0.988 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.089 3.074 1.274 1.00 0.00 H new ATOM 149 N HIS A 13 -5.883 2.996 -1.552 1.00 0.00 N ATOM 150 CA HIS A 13 -7.045 3.845 -1.848 1.00 0.00 C ATOM 151 C HIS A 13 -8.047 3.964 -0.677 1.00 0.00 C ATOM 152 O HIS A 13 -9.076 4.629 -0.819 1.00 0.00 O ATOM 153 CB HIS A 13 -7.690 3.401 -3.171 1.00 0.00 C ATOM 154 CG HIS A 13 -8.264 2.005 -3.175 1.00 0.00 C ATOM 155 ND1 HIS A 13 -7.721 0.904 -3.800 1.00 0.00 N ATOM 156 CD2 HIS A 13 -9.467 1.617 -2.650 1.00 0.00 C ATOM 157 CE1 HIS A 13 -8.575 -0.125 -3.654 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.654 0.259 -2.950 1.00 0.00 N ATOM 0 H HIS A 13 -6.028 2.015 -1.792 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.687 4.867 -1.975 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.485 4.103 -3.422 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.943 3.471 -3.961 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.152 2.246 -2.101 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.416 -1.119 -4.047 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.450 -0.321 -2.686 1.00 0.00 H new ATOM 166 N ILE A 14 -7.757 3.350 0.480 1.00 0.00 N ATOM 167 CA ILE A 14 -8.588 3.426 1.700 1.00 0.00 C ATOM 168 C ILE A 14 -7.983 4.394 2.731 1.00 0.00 C ATOM 169 O ILE A 14 -8.705 5.222 3.291 1.00 0.00 O ATOM 170 CB ILE A 14 -8.784 2.031 2.332 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.221 0.939 1.335 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.765 2.097 3.519 1.00 0.00 C ATOM 173 CD1 ILE A 14 -10.604 1.119 0.714 1.00 0.00 C ATOM 0 H ILE A 14 -6.923 2.775 0.600 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.563 3.809 1.401 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.797 1.735 2.688 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.486 0.893 0.531 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.196 -0.024 1.846 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.886 1.102 3.947 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.372 2.773 4.278 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.731 2.463 3.172 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.806 0.294 0.030 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -11.358 1.130 1.501 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.637 2.061 0.166 1.00 0.00 H new ATOM 185 N CYS A 15 -6.668 4.290 2.974 1.00 0.00 N ATOM 186 CA CYS A 15 -5.945 5.011 4.032 1.00 0.00 C ATOM 187 C CYS A 15 -4.666 5.739 3.588 1.00 0.00 C ATOM 188 O CYS A 15 -3.916 6.251 4.423 1.00 0.00 O ATOM 189 CB CYS A 15 -5.692 4.092 5.221 1.00 0.00 C ATOM 190 SG CYS A 15 -4.441 2.824 4.906 1.00 0.00 S ATOM 0 H CYS A 15 -6.060 3.684 2.423 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.608 5.823 4.331 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.380 4.694 6.074 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.627 3.606 5.499 1.00 0.00 H new ATOM 195 N GLU A 16 -4.440 5.817 2.275 1.00 0.00 N ATOM 196 CA GLU A 16 -3.391 6.634 1.643 1.00 0.00 C ATOM 197 C GLU A 16 -1.934 6.228 1.970 1.00 0.00 C ATOM 198 O GLU A 16 -0.993 6.874 1.490 1.00 0.00 O ATOM 199 CB GLU A 16 -3.708 8.118 1.907 1.00 0.00 C ATOM 200 CG GLU A 16 -4.832 8.634 0.998 1.00 0.00 C ATOM 201 CD GLU A 16 -5.123 10.121 1.275 1.00 0.00 C ATOM 202 OE1 GLU A 16 -4.469 10.997 0.657 1.00 0.00 O ATOM 203 OE2 GLU A 16 -6.014 10.430 2.106 1.00 0.00 O ATOM 0 H GLU A 16 -4.998 5.298 1.597 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.422 6.441 0.571 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.996 8.248 2.950 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.810 8.715 1.748 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.550 8.503 -0.047 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.735 8.046 1.160 1.00 0.00 H new ATOM 210 N ARG A 17 -1.737 5.129 2.716 1.00 0.00 N ATOM 211 CA ARG A 17 -0.436 4.476 2.962 1.00 0.00 C ATOM 212 C ARG A 17 0.202 3.960 1.675 1.00 0.00 C ATOM 213 O ARG A 17 -0.471 3.772 0.660 1.00 0.00 O ATOM 214 CB ARG A 17 -0.583 3.335 3.977 1.00 0.00 C ATOM 215 CG ARG A 17 -0.757 3.887 5.394 1.00 0.00 C ATOM 216 CD ARG A 17 -0.946 2.730 6.373 1.00 0.00 C ATOM 217 NE ARG A 17 -1.145 3.205 7.756 1.00 0.00 N ATOM 218 CZ ARG A 17 -2.269 3.611 8.322 1.00 0.00 C ATOM 219 NH1 ARG A 17 -3.409 3.663 7.697 1.00 0.00 N ATOM 220 NH2 ARG A 17 -2.266 3.983 9.571 1.00 0.00 N ATOM 0 H ARG A 17 -2.507 4.651 3.183 1.00 0.00 H new ATOM 0 HA ARG A 17 0.228 5.235 3.375 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.442 2.717 3.715 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.296 2.692 3.938 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.116 4.476 5.676 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.618 4.554 5.432 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.805 2.133 6.067 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.074 2.077 6.336 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.314 3.222 8.347 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.467 3.382 6.718 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.244 3.985 8.186 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.399 3.960 10.108 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.131 4.297 10.012 1.00 0.00 H new ATOM 234 N LYS A 18 1.516 3.746 1.724 1.00 0.00 N ATOM 235 CA LYS A 18 2.350 3.491 0.533 1.00 0.00 C ATOM 236 C LYS A 18 3.449 2.448 0.725 1.00 0.00 C ATOM 237 O LYS A 18 3.955 2.259 1.833 1.00 0.00 O ATOM 238 CB LYS A 18 2.939 4.811 0.020 1.00 0.00 C ATOM 239 CG LYS A 18 1.842 5.757 -0.463 1.00 0.00 C ATOM 240 CD LYS A 18 2.428 7.011 -1.103 1.00 0.00 C ATOM 241 CE LYS A 18 1.288 7.861 -1.657 1.00 0.00 C ATOM 242 NZ LYS A 18 0.441 8.458 -0.586 1.00 0.00 N ATOM 0 H LYS A 18 2.044 3.743 2.597 1.00 0.00 H new ATOM 0 HA LYS A 18 1.681 3.056 -0.210 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.511 5.290 0.815 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.633 4.609 -0.796 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.207 5.242 -1.184 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.207 6.039 0.377 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.998 7.578 -0.368 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.118 6.739 -1.902 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.702 8.659 -2.274 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.665 7.246 -2.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.264 9.092 -1.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.045 7.700 -0.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.040 8.999 0.069 1.00 0.00 H new ATOM 256 N PHE A 19 3.812 1.798 -0.383 1.00 0.00 N ATOM 257 CA PHE A 19 4.661 0.597 -0.408 1.00 0.00 C ATOM 258 C PHE A 19 5.650 0.556 -1.582 1.00 0.00 C ATOM 259 O PHE A 19 5.464 1.215 -2.612 1.00 0.00 O ATOM 260 CB PHE A 19 3.748 -0.638 -0.439 1.00 0.00 C ATOM 261 CG PHE A 19 2.720 -0.649 0.684 1.00 0.00 C ATOM 262 CD1 PHE A 19 3.056 -1.177 1.944 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.469 -0.026 0.502 1.00 0.00 C ATOM 264 CE1 PHE A 19 2.152 -1.075 3.015 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.569 0.088 1.575 1.00 0.00 C ATOM 266 CZ PHE A 19 0.915 -0.432 2.835 1.00 0.00 C ATOM 0 H PHE A 19 3.518 2.097 -1.313 1.00 0.00 H new ATOM 0 HA PHE A 19 5.278 0.614 0.490 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.231 -0.676 -1.398 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.361 -1.537 -0.372 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.010 -1.662 2.088 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.201 0.366 -0.468 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.408 -1.491 3.978 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.385 0.573 1.433 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.230 -0.337 3.665 1.00 0.00 H new ATOM 276 N LYS A 20 6.708 -0.253 -1.430 1.00 0.00 N ATOM 277 CA LYS A 20 7.784 -0.415 -2.423 1.00 0.00 C ATOM 278 C LYS A 20 7.414 -1.327 -3.596 1.00 0.00 C ATOM 279 O LYS A 20 7.855 -1.072 -4.716 1.00 0.00 O ATOM 280 CB LYS A 20 9.060 -0.937 -1.741 1.00 0.00 C ATOM 281 CG LYS A 20 9.693 0.101 -0.802 1.00 0.00 C ATOM 282 CD LYS A 20 11.035 -0.400 -0.249 1.00 0.00 C ATOM 283 CE LYS A 20 11.745 0.656 0.611 1.00 0.00 C ATOM 284 NZ LYS A 20 11.074 0.873 1.921 1.00 0.00 N ATOM 0 H LYS A 20 6.844 -0.826 -0.597 1.00 0.00 H new ATOM 0 HA LYS A 20 7.955 0.575 -2.845 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.823 -1.837 -1.174 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.785 -1.222 -2.504 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.844 1.037 -1.339 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.013 0.313 0.023 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.867 -1.297 0.347 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.683 -0.685 -1.078 1.00 0.00 H new ATOM 0 HE2 LYS A 20 12.776 0.346 0.782 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.782 1.599 0.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.593 1.594 2.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.098 1.195 1.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.062 -0.018 2.457 1.00 0.00 H new ATOM 298 N ASN A 21 6.610 -2.366 -3.358 1.00 0.00 N ATOM 299 CA ASN A 21 6.143 -3.302 -4.386 1.00 0.00 C ATOM 300 C ASN A 21 4.616 -3.466 -4.336 1.00 0.00 C ATOM 301 O ASN A 21 3.970 -3.201 -3.318 1.00 0.00 O ATOM 302 CB ASN A 21 6.883 -4.652 -4.273 1.00 0.00 C ATOM 303 CG ASN A 21 6.808 -5.241 -2.884 1.00 0.00 C ATOM 304 OD1 ASN A 21 5.851 -5.894 -2.524 1.00 0.00 O ATOM 305 ND2 ASN A 21 7.773 -4.989 -2.042 1.00 0.00 N ATOM 0 H ASN A 21 6.258 -2.585 -2.426 1.00 0.00 H new ATOM 0 HA ASN A 21 6.381 -2.886 -5.365 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.456 -5.357 -4.986 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.928 -4.513 -4.549 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.720 -5.341 -1.086 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.580 -4.440 -2.340 1.00 0.00 H new ATOM 312 N GLU A 22 4.056 -3.925 -5.454 1.00 0.00 N ATOM 313 CA GLU A 22 2.612 -4.122 -5.629 1.00 0.00 C ATOM 314 C GLU A 22 2.080 -5.145 -4.622 1.00 0.00 C ATOM 315 O GLU A 22 1.022 -4.944 -4.032 1.00 0.00 O ATOM 316 CB GLU A 22 2.342 -4.587 -7.070 1.00 0.00 C ATOM 317 CG GLU A 22 0.861 -4.484 -7.450 1.00 0.00 C ATOM 318 CD GLU A 22 0.641 -4.869 -8.926 1.00 0.00 C ATOM 319 OE1 GLU A 22 0.701 -6.079 -9.262 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.398 -3.968 -9.766 1.00 0.00 O ATOM 0 H GLU A 22 4.600 -4.176 -6.280 1.00 0.00 H new ATOM 0 HA GLU A 22 2.093 -3.180 -5.449 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.934 -3.985 -7.760 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.672 -5.620 -7.183 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.271 -5.138 -6.808 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.508 -3.467 -7.279 1.00 0.00 H new ATOM 327 N LEU A 23 2.868 -6.195 -4.365 1.00 0.00 N ATOM 328 CA LEU A 23 2.586 -7.244 -3.388 1.00 0.00 C ATOM 329 C LEU A 23 2.373 -6.672 -1.977 1.00 0.00 C ATOM 330 O LEU A 23 1.351 -6.964 -1.361 1.00 0.00 O ATOM 331 CB LEU A 23 3.729 -8.278 -3.456 1.00 0.00 C ATOM 332 CG LEU A 23 3.700 -9.343 -2.340 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.431 -10.198 -2.382 1.00 0.00 C ATOM 334 CD2 LEU A 23 4.905 -10.270 -2.483 1.00 0.00 C ATOM 0 H LEU A 23 3.752 -6.340 -4.852 1.00 0.00 H new ATOM 0 HA LEU A 23 1.646 -7.740 -3.630 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.688 -8.782 -4.422 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.682 -7.750 -3.412 1.00 0.00 H new ATOM 0 HG LEU A 23 3.724 -8.808 -1.390 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.460 -10.932 -1.576 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.557 -9.558 -2.259 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.371 -10.714 -3.340 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.882 -11.021 -1.693 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.871 -10.763 -3.454 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.823 -9.688 -2.403 1.00 0.00 H new ATOM 346 N ASP A 24 3.286 -5.836 -1.479 1.00 0.00 N ATOM 347 CA ASP A 24 3.234 -5.261 -0.128 1.00 0.00 C ATOM 348 C ASP A 24 2.008 -4.366 0.090 1.00 0.00 C ATOM 349 O ASP A 24 1.402 -4.397 1.164 1.00 0.00 O ATOM 350 CB ASP A 24 4.537 -4.515 0.213 1.00 0.00 C ATOM 351 CG ASP A 24 5.601 -5.428 0.847 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.235 -6.296 1.677 1.00 0.00 O ATOM 353 OD2 ASP A 24 6.811 -5.243 0.575 1.00 0.00 O ATOM 0 H ASP A 24 4.100 -5.532 -2.013 1.00 0.00 H new ATOM 0 HA ASP A 24 3.132 -6.100 0.561 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.943 -4.069 -0.695 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.313 -3.697 0.897 1.00 0.00 H new ATOM 358 N ARG A 25 1.590 -3.635 -0.950 1.00 0.00 N ATOM 359 CA ARG A 25 0.345 -2.854 -0.935 1.00 0.00 C ATOM 360 C ARG A 25 -0.876 -3.765 -1.017 1.00 0.00 C ATOM 361 O ARG A 25 -1.816 -3.603 -0.246 1.00 0.00 O ATOM 362 CB ARG A 25 0.399 -1.806 -2.058 1.00 0.00 C ATOM 363 CG ARG A 25 -0.680 -0.704 -1.988 1.00 0.00 C ATOM 364 CD ARG A 25 -2.057 -1.113 -2.488 1.00 0.00 C ATOM 365 NE ARG A 25 -1.949 -1.786 -3.781 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.401 -1.394 -4.952 1.00 0.00 C ATOM 367 NH1 ARG A 25 -2.868 -0.195 -5.166 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.375 -2.238 -5.939 1.00 0.00 N ATOM 0 H ARG A 25 2.105 -3.567 -1.828 1.00 0.00 H new ATOM 0 HA ARG A 25 0.247 -2.322 0.011 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.380 -1.332 -2.042 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.308 -2.319 -3.015 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.771 -0.372 -0.954 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.340 0.153 -2.569 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.532 -1.775 -1.764 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.694 -0.233 -2.581 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.457 -2.680 -3.774 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.894 0.485 -4.407 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.208 0.062 -6.093 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.010 -3.180 -5.795 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.720 -1.959 -6.858 1.00 0.00 H new ATOM 382 N ASP A 26 -0.851 -4.758 -1.899 1.00 0.00 N ATOM 383 CA ASP A 26 -1.960 -5.688 -2.106 1.00 0.00 C ATOM 384 C ASP A 26 -2.282 -6.508 -0.843 1.00 0.00 C ATOM 385 O ASP A 26 -3.459 -6.658 -0.503 1.00 0.00 O ATOM 386 CB ASP A 26 -1.655 -6.614 -3.295 1.00 0.00 C ATOM 387 CG ASP A 26 -1.999 -6.000 -4.670 1.00 0.00 C ATOM 388 OD1 ASP A 26 -2.069 -4.753 -4.813 1.00 0.00 O ATOM 389 OD2 ASP A 26 -2.237 -6.784 -5.620 1.00 0.00 O ATOM 0 H ASP A 26 -0.048 -4.944 -2.500 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.848 -5.096 -2.330 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.597 -6.874 -3.279 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.213 -7.542 -3.173 1.00 0.00 H new ATOM 394 N ARG A 27 -1.267 -6.972 -0.093 1.00 0.00 N ATOM 395 CA ARG A 27 -1.482 -7.641 1.205 1.00 0.00 C ATOM 396 C ARG A 27 -1.900 -6.693 2.333 1.00 0.00 C ATOM 397 O ARG A 27 -2.563 -7.128 3.271 1.00 0.00 O ATOM 398 CB ARG A 27 -0.311 -8.550 1.600 1.00 0.00 C ATOM 399 CG ARG A 27 1.014 -7.834 1.893 1.00 0.00 C ATOM 400 CD ARG A 27 1.969 -8.795 2.615 1.00 0.00 C ATOM 401 NE ARG A 27 3.303 -8.209 2.858 1.00 0.00 N ATOM 402 CZ ARG A 27 4.183 -8.601 3.761 1.00 0.00 C ATOM 403 NH1 ARG A 27 3.949 -9.560 4.615 1.00 0.00 N ATOM 404 NH2 ARG A 27 5.341 -8.018 3.806 1.00 0.00 N ATOM 0 H ARG A 27 -0.286 -6.896 -0.363 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.343 -8.291 1.050 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.599 -9.120 2.484 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.145 -9.269 0.797 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.465 -7.487 0.963 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.835 -6.953 2.509 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.528 -9.089 3.568 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.080 -9.703 2.022 1.00 0.00 H new ATOM 0 HE ARG A 27 3.572 -7.421 2.268 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.052 -10.045 4.604 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.664 -9.825 5.293 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.561 -7.269 3.150 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.032 -8.309 4.498 1.00 0.00 H new ATOM 418 N HIS A 28 -1.591 -5.401 2.230 1.00 0.00 N ATOM 419 CA HIS A 28 -2.132 -4.379 3.128 1.00 0.00 C ATOM 420 C HIS A 28 -3.632 -4.126 2.883 1.00 0.00 C ATOM 421 O HIS A 28 -4.364 -3.939 3.848 1.00 0.00 O ATOM 422 CB HIS A 28 -1.288 -3.100 3.020 1.00 0.00 C ATOM 423 CG HIS A 28 -1.976 -1.903 3.612 1.00 0.00 C ATOM 424 ND1 HIS A 28 -2.039 -1.577 4.944 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.748 -1.002 2.931 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.832 -0.506 5.074 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.308 -0.114 3.866 1.00 0.00 N ATOM 0 H HIS A 28 -0.958 -5.032 1.521 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.066 -4.743 4.153 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.335 -3.254 3.526 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.064 -2.904 1.971 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -1.564 -2.066 5.703 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.901 -0.977 1.862 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.061 -0.021 6.011 1.00 0.00 H new ATOM 435 N MET A 29 -4.148 -4.193 1.647 1.00 0.00 N ATOM 436 CA MET A 29 -5.592 -4.019 1.390 1.00 0.00 C ATOM 437 C MET A 29 -6.477 -5.032 2.146 1.00 0.00 C ATOM 438 O MET A 29 -7.637 -4.739 2.438 1.00 0.00 O ATOM 439 CB MET A 29 -5.909 -4.088 -0.114 1.00 0.00 C ATOM 440 CG MET A 29 -5.075 -3.147 -0.989 1.00 0.00 C ATOM 441 SD MET A 29 -4.927 -1.429 -0.425 1.00 0.00 S ATOM 442 CE MET A 29 -6.610 -0.846 -0.725 1.00 0.00 C ATOM 0 H MET A 29 -3.592 -4.366 0.810 1.00 0.00 H new ATOM 0 HA MET A 29 -5.832 -3.026 1.770 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.756 -5.111 -0.457 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.964 -3.857 -0.260 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.072 -3.564 -1.077 1.00 0.00 H new ATOM 0 HG3 MET A 29 -5.507 -3.141 -1.990 1.00 0.00 H new ATOM 0 HE1 MET A 29 -6.599 0.233 -0.882 1.00 0.00 H new ATOM 0 HE2 MET A 29 -7.013 -1.337 -1.611 1.00 0.00 H new ATOM 0 HE3 MET A 29 -7.235 -1.081 0.136 1.00 0.00 H new ATOM 452 N LEU A 30 -5.922 -6.186 2.531 1.00 0.00 N ATOM 453 CA LEU A 30 -6.589 -7.205 3.350 1.00 0.00 C ATOM 454 C LEU A 30 -7.017 -6.686 4.737 1.00 0.00 C ATOM 455 O LEU A 30 -8.008 -7.172 5.286 1.00 0.00 O ATOM 456 CB LEU A 30 -5.655 -8.418 3.522 1.00 0.00 C ATOM 457 CG LEU A 30 -5.123 -9.053 2.221 1.00 0.00 C ATOM 458 CD1 LEU A 30 -4.195 -10.221 2.555 1.00 0.00 C ATOM 459 CD2 LEU A 30 -6.233 -9.568 1.308 1.00 0.00 C ATOM 0 H LEU A 30 -4.969 -6.445 2.274 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.500 -7.488 2.823 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.802 -8.112 4.128 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.188 -9.184 4.085 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.591 -8.264 1.690 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.823 -10.665 1.632 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.355 -9.860 3.149 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.745 -10.972 3.123 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.793 -10.003 0.410 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.813 -10.328 1.833 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.887 -8.742 1.028 1.00 0.00 H new ATOM 471 N VAL A 31 -6.327 -5.682 5.298 1.00 0.00 N ATOM 472 CA VAL A 31 -6.682 -5.085 6.607 1.00 0.00 C ATOM 473 C VAL A 31 -7.994 -4.288 6.558 1.00 0.00 C ATOM 474 O VAL A 31 -8.646 -4.093 7.585 1.00 0.00 O ATOM 475 CB VAL A 31 -5.547 -4.220 7.208 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.170 -4.882 7.104 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.483 -2.777 6.687 1.00 0.00 C ATOM 0 H VAL A 31 -5.508 -5.257 4.863 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.831 -5.936 7.272 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.822 -4.152 8.261 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.417 -4.227 7.542 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.181 -5.831 7.640 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.930 -5.060 6.056 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.656 -2.253 7.167 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.329 -2.786 5.608 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.418 -2.266 6.916 1.00 0.00 H new ATOM 487 N HIS A 32 -8.387 -3.844 5.360 1.00 0.00 N ATOM 488 CA HIS A 32 -9.613 -3.086 5.088 1.00 0.00 C ATOM 489 C HIS A 32 -10.811 -3.979 4.693 1.00 0.00 C ATOM 490 O HIS A 32 -11.951 -3.507 4.685 1.00 0.00 O ATOM 491 CB HIS A 32 -9.308 -2.036 4.007 1.00 0.00 C ATOM 492 CG HIS A 32 -8.151 -1.121 4.341 1.00 0.00 C ATOM 493 ND1 HIS A 32 -7.996 -0.404 5.504 1.00 0.00 N ATOM 494 CD2 HIS A 32 -7.097 -0.803 3.527 1.00 0.00 C ATOM 495 CE1 HIS A 32 -6.879 0.330 5.407 1.00 0.00 C ATOM 496 NE2 HIS A 32 -6.281 0.130 4.207 1.00 0.00 N ATOM 0 H HIS A 32 -7.836 -4.010 4.518 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.922 -2.595 6.011 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -9.093 -2.548 3.069 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.199 -1.431 3.842 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -8.626 -0.427 6.306 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.920 -1.197 2.537 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -6.507 0.989 6.178 1.00 0.00 H new ATOM 504 N GLY A 33 -10.576 -5.260 4.380 1.00 0.00 N ATOM 505 CA GLY A 33 -11.620 -6.254 4.102 1.00 0.00 C ATOM 506 C GLY A 33 -12.344 -6.745 5.366 1.00 0.00 C ATOM 507 O GLY A 33 -11.781 -6.739 6.464 1.00 0.00 O ATOM 0 H GLY A 33 -9.633 -5.642 4.312 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.350 -5.822 3.418 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.173 -7.108 3.593 1.00 0.00 H new ATOM 511 N ASP A 34 -13.599 -7.180 5.215 1.00 0.00 N ATOM 512 CA ASP A 34 -14.457 -7.657 6.313 1.00 0.00 C ATOM 513 C ASP A 34 -14.420 -9.186 6.494 1.00 0.00 C ATOM 514 O ASP A 34 -14.211 -9.681 7.606 1.00 0.00 O ATOM 515 CB ASP A 34 -15.889 -7.114 6.133 1.00 0.00 C ATOM 516 CG ASP A 34 -16.663 -7.689 4.928 1.00 0.00 C ATOM 517 OD1 ASP A 34 -16.042 -7.955 3.870 1.00 0.00 O ATOM 518 OD2 ASP A 34 -17.897 -7.876 5.044 1.00 0.00 O ATOM 0 H ASP A 34 -14.061 -7.212 4.306 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.054 -7.261 7.245 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.456 -7.321 7.041 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.839 -6.030 6.029 1.00 0.00 H new ATOM 523 N LYS A 35 -14.591 -9.930 5.396 1.00 0.00 N ATOM 524 CA LYS A 35 -14.636 -11.399 5.330 1.00 0.00 C ATOM 525 C LYS A 35 -13.453 -12.020 4.571 1.00 0.00 C ATOM 526 O LYS A 35 -13.107 -13.178 4.825 1.00 0.00 O ATOM 527 CB LYS A 35 -15.980 -11.743 4.672 1.00 0.00 C ATOM 528 CG LYS A 35 -16.285 -13.243 4.599 1.00 0.00 C ATOM 529 CD LYS A 35 -17.695 -13.427 4.032 1.00 0.00 C ATOM 530 CE LYS A 35 -18.024 -14.920 3.914 1.00 0.00 C ATOM 531 NZ LYS A 35 -19.410 -15.139 3.424 1.00 0.00 N ATOM 0 H LYS A 35 -14.708 -9.502 4.478 1.00 0.00 H new ATOM 0 HA LYS A 35 -14.551 -11.821 6.331 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -16.778 -11.249 5.226 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -15.992 -11.333 3.662 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -15.554 -13.747 3.967 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -16.214 -13.692 5.590 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -18.422 -12.936 4.679 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -17.767 -12.952 3.053 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -17.318 -15.396 3.234 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -17.902 -15.398 4.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -19.597 -16.160 3.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -20.085 -14.706 4.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -19.519 -14.704 2.485 1.00 0.00 H new ATOM 545 N TRP A 36 -12.834 -11.260 3.663 1.00 0.00 N ATOM 546 CA TRP A 36 -11.829 -11.725 2.694 1.00 0.00 C ATOM 547 C TRP A 36 -10.461 -11.051 2.886 1.00 0.00 C ATOM 548 O TRP A 36 -9.454 -11.786 2.988 1.00 0.00 O ATOM 549 CB TRP A 36 -12.380 -11.535 1.275 1.00 0.00 C ATOM 550 CG TRP A 36 -13.753 -12.091 1.032 1.00 0.00 C ATOM 551 CD1 TRP A 36 -14.848 -11.353 0.743 1.00 0.00 C ATOM 552 CD2 TRP A 36 -14.213 -13.480 1.075 1.00 0.00 C ATOM 553 NE1 TRP A 36 -15.944 -12.178 0.586 1.00 0.00 N ATOM 554 CE2 TRP A 36 -15.611 -13.502 0.778 1.00 0.00 C ATOM 555 CE3 TRP A 36 -13.597 -14.725 1.334 1.00 0.00 C ATOM 556 CZ2 TRP A 36 -16.352 -14.691 0.728 1.00 0.00 C ATOM 557 CZ3 TRP A 36 -14.335 -15.926 1.293 1.00 0.00 C ATOM 558 CH2 TRP A 36 -15.707 -15.912 0.987 1.00 0.00 C ATOM 559 OXT TRP A 36 -10.407 -9.800 2.939 1.00 0.00 O ATOM 0 H TRP A 36 -13.025 -10.262 3.577 1.00 0.00 H new ATOM 0 HA TRP A 36 -11.645 -12.786 2.865 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -12.394 -10.469 1.050 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -11.690 -12.000 0.571 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -14.863 -10.277 0.649 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -16.882 -11.849 0.357 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -12.543 -14.757 1.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -17.406 -14.669 0.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -13.842 -16.865 1.498 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -16.263 -16.837 0.951 1.00 0.00 H new TER 570 TRP A 36 HETATM 571 ZN ZN A 101 -4.756 1.113 3.612 1.00 0.00 ZN