USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 310 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 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 26 SER OG : rot 180:sc= -0.104 USER MOD Set 1.2: A 27 ASN : amide:sc= -1.93 K(o=-2,f=-7.4!) USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0844 (180deg=0) USER MOD Single : A 2 SER OG : rot 22:sc= 0.557 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 51:sc= 0.933 USER MOD Single : A 8 HIS : no HD1:sc= -0.0849 X(o=-0.085,f=-0.38) USER MOD Single : A 13 HIS :FLIP no HD1:sc= -2.04 F(o=-3.3!,f=-2) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0625 K(o=-0.062,f=-1.8!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 HIS : no HE2:sc= -2.69 K(o=-2.7,f=-6) USER MOD Single : A 36 THR OG1 : rot -55:sc= 0.515 USER MOD Single : A 39 LYS NZ :NH3+ 153:sc= 0.939 (180deg=0.505) USER MOD Single : A 41 SER OG : rot 31:sc= 0.407 USER MOD Single : A 44 SER OG : rot 61:sc= 0.798 USER MOD Single : A 45 SER OG : rot 130:sc= 0.118 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.524 16.030 -24.185 1.00 0.00 N ATOM 2 CA GLY A 1 -20.276 16.204 -24.906 1.00 0.00 C ATOM 3 C GLY A 1 -19.173 15.308 -24.378 1.00 0.00 C ATOM 4 O GLY A 1 -19.433 14.368 -23.628 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.291 15.835 -24.860 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.434 15.233 -23.523 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.742 16.897 -23.654 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.438 15.992 -25.963 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.960 17.245 -24.834 1.00 0.00 H new ATOM 8 N SER A 2 -17.937 15.600 -24.771 1.00 0.00 N ATOM 9 CA SER A 2 -16.791 14.811 -24.337 1.00 0.00 C ATOM 10 C SER A 2 -15.643 15.715 -23.900 1.00 0.00 C ATOM 11 O SER A 2 -15.136 16.517 -24.685 1.00 0.00 O ATOM 12 CB SER A 2 -16.326 13.885 -25.463 1.00 0.00 C ATOM 13 OG SER A 2 -15.859 14.630 -26.575 1.00 0.00 O ATOM 0 H SER A 2 -17.704 16.377 -25.389 1.00 0.00 H new ATOM 0 HA SER A 2 -17.100 14.207 -23.484 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.532 13.234 -25.098 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.149 13.241 -25.772 1.00 0.00 H new ATOM 0 HG SER A 2 -15.601 15.529 -26.281 1.00 0.00 H new ATOM 19 N SER A 3 -15.237 15.581 -22.641 1.00 0.00 N ATOM 20 CA SER A 3 -14.152 16.388 -22.097 1.00 0.00 C ATOM 21 C SER A 3 -13.479 15.676 -20.927 1.00 0.00 C ATOM 22 O SER A 3 -14.066 14.793 -20.303 1.00 0.00 O ATOM 23 CB SER A 3 -14.678 17.751 -21.645 1.00 0.00 C ATOM 24 OG SER A 3 -13.672 18.744 -21.742 1.00 0.00 O ATOM 0 H SER A 3 -15.644 14.921 -21.979 1.00 0.00 H new ATOM 0 HA SER A 3 -13.413 16.535 -22.884 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.534 18.035 -22.257 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.030 17.685 -20.616 1.00 0.00 H new ATOM 0 HG SER A 3 -14.034 19.606 -21.449 1.00 0.00 H new ATOM 30 N GLY A 4 -12.243 16.069 -20.634 1.00 0.00 N ATOM 31 CA GLY A 4 -11.510 15.459 -19.540 1.00 0.00 C ATOM 32 C GLY A 4 -11.283 16.419 -18.389 1.00 0.00 C ATOM 33 O GLY A 4 -11.095 17.617 -18.599 1.00 0.00 O ATOM 0 H GLY A 4 -11.736 16.799 -21.135 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.058 14.588 -19.180 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.548 15.101 -19.906 1.00 0.00 H new ATOM 37 N SER A 5 -11.301 15.892 -17.169 1.00 0.00 N ATOM 38 CA SER A 5 -11.100 16.711 -15.979 1.00 0.00 C ATOM 39 C SER A 5 -9.915 16.203 -15.163 1.00 0.00 C ATOM 40 O SER A 5 -9.056 16.979 -14.746 1.00 0.00 O ATOM 41 CB SER A 5 -12.364 16.714 -15.117 1.00 0.00 C ATOM 42 OG SER A 5 -12.225 17.588 -14.011 1.00 0.00 O ATOM 0 H SER A 5 -11.453 14.902 -16.978 1.00 0.00 H new ATOM 0 HA SER A 5 -10.886 17.730 -16.301 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.219 17.019 -15.721 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.569 15.704 -14.763 1.00 0.00 H new ATOM 0 HG SER A 5 -13.047 17.573 -13.477 1.00 0.00 H new ATOM 48 N SER A 6 -9.877 14.893 -14.940 1.00 0.00 N ATOM 49 CA SER A 6 -8.801 14.280 -14.170 1.00 0.00 C ATOM 50 C SER A 6 -7.936 13.391 -15.059 1.00 0.00 C ATOM 51 O SER A 6 -8.105 12.173 -15.090 1.00 0.00 O ATOM 52 CB SER A 6 -9.375 13.460 -13.014 1.00 0.00 C ATOM 53 OG SER A 6 -10.173 12.391 -13.493 1.00 0.00 O ATOM 0 H SER A 6 -10.579 14.236 -15.282 1.00 0.00 H new ATOM 0 HA SER A 6 -8.177 15.077 -13.765 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.562 13.066 -12.405 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.973 14.104 -12.369 1.00 0.00 H new ATOM 0 HG SER A 6 -9.672 11.884 -14.166 1.00 0.00 H new ATOM 59 N GLY A 7 -7.008 14.011 -15.782 1.00 0.00 N ATOM 60 CA GLY A 7 -6.130 13.262 -16.662 1.00 0.00 C ATOM 61 C GLY A 7 -5.086 12.469 -15.901 1.00 0.00 C ATOM 62 O GLY A 7 -4.830 12.732 -14.726 1.00 0.00 O ATOM 0 H GLY A 7 -6.849 15.018 -15.774 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.725 12.582 -17.272 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.632 13.950 -17.345 1.00 0.00 H new ATOM 66 N HIS A 8 -4.483 11.492 -16.571 1.00 0.00 N ATOM 67 CA HIS A 8 -3.461 10.656 -15.950 1.00 0.00 C ATOM 68 C HIS A 8 -2.216 11.474 -15.621 1.00 0.00 C ATOM 69 O HIS A 8 -1.429 11.808 -16.505 1.00 0.00 O ATOM 70 CB HIS A 8 -3.093 9.494 -16.873 1.00 0.00 C ATOM 71 CG HIS A 8 -4.241 8.580 -17.172 1.00 0.00 C ATOM 72 ND1 HIS A 8 -5.472 8.693 -16.562 1.00 0.00 N ATOM 73 CD2 HIS A 8 -4.340 7.533 -18.024 1.00 0.00 C ATOM 74 CE1 HIS A 8 -6.278 7.754 -17.024 1.00 0.00 C ATOM 75 NE2 HIS A 8 -5.616 7.036 -17.913 1.00 0.00 N ATOM 0 H HIS A 8 -4.684 11.260 -17.544 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.868 10.257 -15.021 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.704 9.894 -17.810 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -2.290 8.917 -16.415 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.561 7.158 -18.671 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -7.304 7.600 -16.725 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.991 6.242 -18.432 1.00 0.00 H new ATOM 83 N GLY A 9 -2.045 11.794 -14.342 1.00 0.00 N ATOM 84 CA GLY A 9 -0.895 12.571 -13.919 1.00 0.00 C ATOM 85 C GLY A 9 -1.026 13.073 -12.495 1.00 0.00 C ATOM 86 O GLY A 9 -1.677 14.088 -12.246 1.00 0.00 O ATOM 0 H GLY A 9 -2.683 11.529 -13.591 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.004 11.960 -14.004 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.768 13.420 -14.590 1.00 0.00 H new ATOM 90 N GLU A 10 -0.408 12.361 -11.558 1.00 0.00 N ATOM 91 CA GLU A 10 -0.462 12.740 -10.151 1.00 0.00 C ATOM 92 C GLU A 10 0.936 12.770 -9.541 1.00 0.00 C ATOM 93 O GLU A 10 1.836 12.059 -9.990 1.00 0.00 O ATOM 94 CB GLU A 10 -1.350 11.767 -9.371 1.00 0.00 C ATOM 95 CG GLU A 10 -0.811 10.347 -9.336 1.00 0.00 C ATOM 96 CD GLU A 10 -1.801 9.362 -8.745 1.00 0.00 C ATOM 97 OE1 GLU A 10 -2.792 9.034 -9.431 1.00 0.00 O ATOM 98 OE2 GLU A 10 -1.586 8.919 -7.598 1.00 0.00 O ATOM 0 H GLU A 10 0.136 11.519 -11.748 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.889 13.741 -10.087 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.462 12.130 -8.349 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.345 11.758 -9.817 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.554 10.035 -10.348 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.109 10.326 -8.752 1.00 0.00 H new ATOM 105 N ARG A 11 1.111 13.598 -8.517 1.00 0.00 N ATOM 106 CA ARG A 11 2.400 13.722 -7.846 1.00 0.00 C ATOM 107 C ARG A 11 2.277 13.380 -6.364 1.00 0.00 C ATOM 108 O ARG A 11 2.107 14.264 -5.525 1.00 0.00 O ATOM 109 CB ARG A 11 2.949 15.141 -8.010 1.00 0.00 C ATOM 110 CG ARG A 11 4.201 15.408 -7.191 1.00 0.00 C ATOM 111 CD ARG A 11 4.459 16.898 -7.037 1.00 0.00 C ATOM 112 NE ARG A 11 5.295 17.423 -8.113 1.00 0.00 N ATOM 113 CZ ARG A 11 5.428 18.719 -8.376 1.00 0.00 C ATOM 114 NH1 ARG A 11 4.782 19.616 -7.644 1.00 0.00 N ATOM 115 NH2 ARG A 11 6.208 19.118 -9.372 1.00 0.00 N ATOM 0 H ARG A 11 0.377 14.193 -8.133 1.00 0.00 H new ATOM 0 HA ARG A 11 3.091 13.017 -8.307 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.170 15.317 -9.063 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.178 15.855 -7.722 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.097 14.952 -6.206 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.059 14.937 -7.671 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.508 17.431 -7.024 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.943 17.085 -6.078 1.00 0.00 H new ATOM 0 HE ARG A 11 5.805 16.758 -8.695 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.182 19.312 -6.877 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.885 20.610 -7.847 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.706 18.430 -9.937 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.310 20.113 -9.573 1.00 0.00 H new ATOM 129 N GLY A 12 2.364 12.091 -6.050 1.00 0.00 N ATOM 130 CA GLY A 12 2.260 11.655 -4.670 1.00 0.00 C ATOM 131 C GLY A 12 1.792 10.219 -4.550 1.00 0.00 C ATOM 132 O GLY A 12 2.208 9.355 -5.323 1.00 0.00 O ATOM 0 H GLY A 12 2.505 11.341 -6.727 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.231 11.759 -4.185 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.566 12.306 -4.138 1.00 0.00 H new ATOM 136 N HIS A 13 0.924 9.960 -3.576 1.00 0.00 N ATOM 137 CA HIS A 13 0.400 8.617 -3.356 1.00 0.00 C ATOM 138 C HIS A 13 -0.963 8.672 -2.671 1.00 0.00 C ATOM 139 O HIS A 13 -1.062 9.011 -1.492 1.00 0.00 O ATOM 140 CB HIS A 13 1.376 7.798 -2.512 1.00 0.00 C ATOM 141 CG HIS A 13 2.731 7.654 -3.133 1.00 0.00 C ATOM 142 ND1 HIS A 13 3.788 8.499 -3.156 1.00 0.00 N flip ATOM 143 CD2 HIS A 13 3.122 6.534 -3.836 1.00 0.00 C flip ATOM 144 CE1 HIS A 13 4.789 7.880 -3.864 1.00 0.00 C flip ATOM 145 NE2 HIS A 13 4.362 6.695 -4.263 1.00 0.00 N flip ATOM 0 H HIS A 13 0.569 10.663 -2.927 1.00 0.00 H new ATOM 0 HA HIS A 13 0.280 8.136 -4.327 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.482 8.269 -1.535 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.955 6.807 -2.344 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.510 5.661 -4.010 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.766 8.295 -4.062 1.00 0.00 H new ATOM 0 HE2 HIS A 13 4.898 6.020 -4.808 1.00 0.00 H new ATOM 153 N ARG A 14 -2.009 8.336 -3.418 1.00 0.00 N ATOM 154 CA ARG A 14 -3.365 8.349 -2.883 1.00 0.00 C ATOM 155 C ARG A 14 -3.742 6.980 -2.325 1.00 0.00 C ATOM 156 O ARG A 14 -3.343 5.947 -2.863 1.00 0.00 O ATOM 157 CB ARG A 14 -4.361 8.760 -3.970 1.00 0.00 C ATOM 158 CG ARG A 14 -5.812 8.696 -3.522 1.00 0.00 C ATOM 159 CD ARG A 14 -6.747 8.445 -4.695 1.00 0.00 C ATOM 160 NE ARG A 14 -7.027 9.668 -5.442 1.00 0.00 N ATOM 161 CZ ARG A 14 -7.884 10.598 -5.035 1.00 0.00 C ATOM 162 NH1 ARG A 14 -8.540 10.446 -3.893 1.00 0.00 N ATOM 163 NH2 ARG A 14 -8.085 11.683 -5.771 1.00 0.00 N ATOM 0 H ARG A 14 -1.944 8.051 -4.395 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.402 9.076 -2.072 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.134 9.776 -4.294 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.228 8.112 -4.836 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.931 7.903 -2.784 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.084 9.631 -3.032 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.302 7.707 -5.362 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.682 8.021 -4.329 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.538 9.816 -6.325 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.387 9.613 -3.324 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.197 11.162 -3.583 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.582 11.804 -6.650 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.743 12.397 -5.458 1.00 0.00 H new ATOM 177 N CYS A 15 -4.513 6.980 -1.243 1.00 0.00 N ATOM 178 CA CYS A 15 -4.944 5.739 -0.610 1.00 0.00 C ATOM 179 C CYS A 15 -6.249 5.240 -1.223 1.00 0.00 C ATOM 180 O CYS A 15 -7.011 6.014 -1.803 1.00 0.00 O ATOM 181 CB CYS A 15 -5.122 5.945 0.896 1.00 0.00 C ATOM 182 SG CYS A 15 -5.483 4.416 1.818 1.00 0.00 S ATOM 0 H CYS A 15 -4.852 7.826 -0.786 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.173 4.988 -0.779 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.215 6.395 1.300 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.931 6.656 1.061 1.00 0.00 H new ATOM 187 N SER A 16 -6.500 3.942 -1.091 1.00 0.00 N ATOM 188 CA SER A 16 -7.711 3.338 -1.635 1.00 0.00 C ATOM 189 C SER A 16 -8.691 2.988 -0.520 1.00 0.00 C ATOM 190 O SER A 16 -9.907 3.060 -0.703 1.00 0.00 O ATOM 191 CB SER A 16 -7.364 2.082 -2.437 1.00 0.00 C ATOM 192 OG SER A 16 -8.530 1.478 -2.969 1.00 0.00 O ATOM 0 H SER A 16 -5.881 3.288 -0.612 1.00 0.00 H new ATOM 0 HA SER A 16 -8.184 4.064 -2.297 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.683 2.341 -3.248 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.842 1.371 -1.797 1.00 0.00 H new ATOM 0 HG SER A 16 -8.281 0.679 -3.478 1.00 0.00 H new ATOM 198 N ASP A 17 -8.154 2.609 0.634 1.00 0.00 N ATOM 199 CA ASP A 17 -8.981 2.248 1.780 1.00 0.00 C ATOM 200 C ASP A 17 -9.901 3.401 2.171 1.00 0.00 C ATOM 201 O ASP A 17 -11.113 3.226 2.301 1.00 0.00 O ATOM 202 CB ASP A 17 -8.100 1.857 2.968 1.00 0.00 C ATOM 203 CG ASP A 17 -7.622 0.421 2.885 1.00 0.00 C ATOM 204 OD1 ASP A 17 -6.813 0.116 1.984 1.00 0.00 O ATOM 205 OD2 ASP A 17 -8.057 -0.399 3.722 1.00 0.00 O ATOM 0 H ASP A 17 -7.150 2.544 0.801 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.598 1.395 1.498 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.238 2.522 3.012 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.659 1.998 3.893 1.00 0.00 H new ATOM 210 N CYS A 18 -9.317 4.580 2.358 1.00 0.00 N ATOM 211 CA CYS A 18 -10.082 5.762 2.736 1.00 0.00 C ATOM 212 C CYS A 18 -10.217 6.722 1.557 1.00 0.00 C ATOM 213 O CYS A 18 -11.295 7.252 1.295 1.00 0.00 O ATOM 214 CB CYS A 18 -9.414 6.473 3.913 1.00 0.00 C ATOM 215 SG CYS A 18 -7.660 6.882 3.637 1.00 0.00 S ATOM 0 H CYS A 18 -8.315 4.742 2.254 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.079 5.439 3.035 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.961 7.391 4.127 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.494 5.841 4.798 1.00 0.00 H new ATOM 220 N GLY A 19 -9.112 6.940 0.850 1.00 0.00 N ATOM 221 CA GLY A 19 -9.128 7.836 -0.292 1.00 0.00 C ATOM 222 C GLY A 19 -8.423 9.148 -0.010 1.00 0.00 C ATOM 223 O GLY A 19 -8.882 10.211 -0.428 1.00 0.00 O ATOM 0 H GLY A 19 -8.207 6.513 1.047 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.651 7.346 -1.141 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.160 8.036 -0.578 1.00 0.00 H new ATOM 227 N LYS A 20 -7.305 9.075 0.704 1.00 0.00 N ATOM 228 CA LYS A 20 -6.534 10.265 1.043 1.00 0.00 C ATOM 229 C LYS A 20 -5.405 10.486 0.041 1.00 0.00 C ATOM 230 O LYS A 20 -5.292 9.766 -0.951 1.00 0.00 O ATOM 231 CB LYS A 20 -5.959 10.140 2.456 1.00 0.00 C ATOM 232 CG LYS A 20 -6.868 10.704 3.534 1.00 0.00 C ATOM 233 CD LYS A 20 -6.347 10.385 4.926 1.00 0.00 C ATOM 234 CE LYS A 20 -6.774 11.439 5.936 1.00 0.00 C ATOM 235 NZ LYS A 20 -6.929 10.867 7.302 1.00 0.00 N ATOM 0 H LYS A 20 -6.912 8.203 1.059 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.204 11.124 1.004 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.766 9.089 2.669 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.999 10.655 2.496 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.950 11.784 3.414 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.871 10.294 3.417 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.717 9.409 5.239 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.259 10.321 4.903 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.035 12.240 5.959 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.717 11.884 5.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.221 11.617 7.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.652 10.120 7.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.022 10.465 7.615 1.00 0.00 H new ATOM 249 N PHE A 21 -4.571 11.486 0.308 1.00 0.00 N ATOM 250 CA PHE A 21 -3.450 11.801 -0.570 1.00 0.00 C ATOM 251 C PHE A 21 -2.191 12.098 0.240 1.00 0.00 C ATOM 252 O PHE A 21 -2.267 12.556 1.380 1.00 0.00 O ATOM 253 CB PHE A 21 -3.792 12.998 -1.459 1.00 0.00 C ATOM 254 CG PHE A 21 -2.784 13.247 -2.544 1.00 0.00 C ATOM 255 CD1 PHE A 21 -2.817 12.516 -3.720 1.00 0.00 C ATOM 256 CD2 PHE A 21 -1.802 14.213 -2.387 1.00 0.00 C ATOM 257 CE1 PHE A 21 -1.890 12.743 -4.720 1.00 0.00 C ATOM 258 CE2 PHE A 21 -0.873 14.444 -3.384 1.00 0.00 C ATOM 259 CZ PHE A 21 -0.916 13.708 -4.551 1.00 0.00 C ATOM 0 H PHE A 21 -4.650 12.092 1.125 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.259 10.932 -1.200 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.770 12.836 -1.913 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.873 13.890 -0.838 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.576 11.760 -3.857 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.762 14.791 -1.476 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.927 12.167 -5.633 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.114 15.200 -3.250 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.190 13.886 -5.330 1.00 0.00 H new ATOM 269 N PHE A 22 -1.034 11.833 -0.358 1.00 0.00 N ATOM 270 CA PHE A 22 0.242 12.070 0.307 1.00 0.00 C ATOM 271 C PHE A 22 1.306 12.503 -0.696 1.00 0.00 C ATOM 272 O PHE A 22 1.052 12.565 -1.900 1.00 0.00 O ATOM 273 CB PHE A 22 0.700 10.808 1.041 1.00 0.00 C ATOM 274 CG PHE A 22 -0.274 10.331 2.081 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.521 9.851 1.712 1.00 0.00 C ATOM 276 CD2 PHE A 22 0.057 10.363 3.426 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.419 9.413 2.667 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.837 9.926 4.385 1.00 0.00 C ATOM 279 CZ PHE A 22 -2.077 9.450 4.004 1.00 0.00 C ATOM 0 H PHE A 22 -0.954 11.454 -1.302 1.00 0.00 H new ATOM 0 HA PHE A 22 0.103 12.873 1.031 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.861 10.012 0.313 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.661 11.003 1.517 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.794 9.819 0.667 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.025 10.734 3.729 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.388 9.042 2.367 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.567 9.956 5.430 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.778 9.107 4.751 1.00 0.00 H new ATOM 289 N LEU A 23 2.499 12.801 -0.193 1.00 0.00 N ATOM 290 CA LEU A 23 3.603 13.230 -1.044 1.00 0.00 C ATOM 291 C LEU A 23 4.841 12.371 -0.804 1.00 0.00 C ATOM 292 O LEU A 23 5.571 12.043 -1.738 1.00 0.00 O ATOM 293 CB LEU A 23 3.931 14.701 -0.786 1.00 0.00 C ATOM 294 CG LEU A 23 2.946 15.719 -1.360 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.938 15.657 -2.880 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.548 15.479 -0.808 1.00 0.00 C ATOM 0 H LEU A 23 2.726 12.753 0.800 1.00 0.00 H new ATOM 0 HA LEU A 23 3.296 13.110 -2.083 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.995 14.855 0.291 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.919 14.910 -1.197 1.00 0.00 H new ATOM 0 HG LEU A 23 3.268 16.716 -1.059 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.231 16.389 -3.270 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.936 15.879 -3.258 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.642 14.659 -3.202 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.860 16.213 -1.228 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.217 14.476 -1.078 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.564 15.576 0.278 1.00 0.00 H new ATOM 308 N GLN A 24 5.068 12.009 0.455 1.00 0.00 N ATOM 309 CA GLN A 24 6.216 11.187 0.817 1.00 0.00 C ATOM 310 C GLN A 24 5.817 9.720 0.945 1.00 0.00 C ATOM 311 O GLN A 24 5.057 9.349 1.839 1.00 0.00 O ATOM 312 CB GLN A 24 6.827 11.677 2.131 1.00 0.00 C ATOM 313 CG GLN A 24 7.289 13.125 2.084 1.00 0.00 C ATOM 314 CD GLN A 24 8.680 13.275 1.499 1.00 0.00 C ATOM 315 OE1 GLN A 24 9.375 12.287 1.259 1.00 0.00 O ATOM 316 NE2 GLN A 24 9.094 14.515 1.267 1.00 0.00 N ATOM 0 H GLN A 24 4.473 12.272 1.240 1.00 0.00 H new ATOM 0 HA GLN A 24 6.958 11.275 0.024 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.092 11.564 2.928 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.675 11.042 2.387 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.585 13.708 1.491 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.276 13.539 3.092 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.485 15.305 1.481 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.021 14.678 0.875 1.00 0.00 H new ATOM 325 N ALA A 25 6.335 8.891 0.045 1.00 0.00 N ATOM 326 CA ALA A 25 6.035 7.465 0.058 1.00 0.00 C ATOM 327 C ALA A 25 5.920 6.941 1.485 1.00 0.00 C ATOM 328 O ALA A 25 4.856 6.485 1.906 1.00 0.00 O ATOM 329 CB ALA A 25 7.101 6.693 -0.705 1.00 0.00 C ATOM 0 H ALA A 25 6.965 9.183 -0.703 1.00 0.00 H new ATOM 0 HA ALA A 25 5.074 7.318 -0.434 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.863 5.629 -0.686 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.132 7.040 -1.738 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.072 6.856 -0.238 1.00 0.00 H new ATOM 335 N SER A 26 7.021 7.008 2.226 1.00 0.00 N ATOM 336 CA SER A 26 7.045 6.536 3.605 1.00 0.00 C ATOM 337 C SER A 26 5.764 6.928 4.336 1.00 0.00 C ATOM 338 O SER A 26 5.069 6.078 4.891 1.00 0.00 O ATOM 339 CB SER A 26 8.259 7.106 4.341 1.00 0.00 C ATOM 340 OG SER A 26 8.278 8.522 4.274 1.00 0.00 O ATOM 0 H SER A 26 7.909 7.385 1.894 1.00 0.00 H new ATOM 0 HA SER A 26 7.116 5.448 3.589 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.238 6.788 5.384 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.174 6.706 3.904 1.00 0.00 H new ATOM 0 HG SER A 26 9.062 8.862 4.753 1.00 0.00 H new ATOM 346 N ASN A 27 5.459 8.221 4.329 1.00 0.00 N ATOM 347 CA ASN A 27 4.262 8.727 4.991 1.00 0.00 C ATOM 348 C ASN A 27 3.011 8.033 4.460 1.00 0.00 C ATOM 349 O ASN A 27 2.054 7.802 5.199 1.00 0.00 O ATOM 350 CB ASN A 27 4.143 10.239 4.791 1.00 0.00 C ATOM 351 CG ASN A 27 5.386 10.982 5.241 1.00 0.00 C ATOM 352 OD1 ASN A 27 6.507 10.604 4.898 1.00 0.00 O ATOM 353 ND2 ASN A 27 5.194 12.043 6.015 1.00 0.00 N ATOM 0 H ASN A 27 6.024 8.937 3.873 1.00 0.00 H new ATOM 0 HA ASN A 27 4.350 8.514 6.056 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.959 10.450 3.738 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.281 10.609 5.346 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.993 12.581 6.350 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.247 12.320 6.275 1.00 0.00 H new ATOM 360 N PHE A 28 3.027 7.701 3.173 1.00 0.00 N ATOM 361 CA PHE A 28 1.895 7.034 2.541 1.00 0.00 C ATOM 362 C PHE A 28 1.830 5.566 2.954 1.00 0.00 C ATOM 363 O PHE A 28 0.749 4.983 3.043 1.00 0.00 O ATOM 364 CB PHE A 28 1.996 7.143 1.019 1.00 0.00 C ATOM 365 CG PHE A 28 1.080 6.203 0.288 1.00 0.00 C ATOM 366 CD1 PHE A 28 -0.226 6.568 0.003 1.00 0.00 C ATOM 367 CD2 PHE A 28 1.525 4.954 -0.114 1.00 0.00 C ATOM 368 CE1 PHE A 28 -1.071 5.705 -0.668 1.00 0.00 C ATOM 369 CE2 PHE A 28 0.685 4.086 -0.786 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.614 4.462 -1.064 1.00 0.00 C ATOM 0 H PHE A 28 3.812 7.883 2.547 1.00 0.00 H new ATOM 0 HA PHE A 28 0.982 7.528 2.873 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.767 8.166 0.720 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.024 6.945 0.716 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.588 7.539 0.309 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.540 4.655 0.100 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.087 6.001 -0.883 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.044 3.115 -1.093 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.272 3.786 -1.590 1.00 0.00 H new ATOM 380 N ILE A 29 2.994 4.976 3.205 1.00 0.00 N ATOM 381 CA ILE A 29 3.069 3.578 3.608 1.00 0.00 C ATOM 382 C ILE A 29 2.580 3.391 5.040 1.00 0.00 C ATOM 383 O ILE A 29 1.749 2.526 5.315 1.00 0.00 O ATOM 384 CB ILE A 29 4.507 3.036 3.494 1.00 0.00 C ATOM 385 CG1 ILE A 29 5.052 3.266 2.083 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.544 1.556 3.847 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.539 3.018 1.962 1.00 0.00 C ATOM 0 H ILE A 29 3.897 5.445 3.136 1.00 0.00 H new ATOM 0 HA ILE A 29 2.423 3.019 2.930 1.00 0.00 H new ATOM 0 HB ILE A 29 5.140 3.574 4.200 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.525 2.613 1.388 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.837 4.291 1.782 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.566 1.187 3.762 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.192 1.417 4.869 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.901 1.003 3.163 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.856 3.200 0.935 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.076 3.690 2.632 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.759 1.985 2.232 1.00 0.00 H new ATOM 399 N GLN A 30 3.100 4.210 5.949 1.00 0.00 N ATOM 400 CA GLN A 30 2.715 4.136 7.353 1.00 0.00 C ATOM 401 C GLN A 30 1.247 4.509 7.535 1.00 0.00 C ATOM 402 O GLN A 30 0.711 4.438 8.641 1.00 0.00 O ATOM 403 CB GLN A 30 3.596 5.061 8.195 1.00 0.00 C ATOM 404 CG GLN A 30 5.077 4.957 7.865 1.00 0.00 C ATOM 405 CD GLN A 30 5.963 5.372 9.023 1.00 0.00 C ATOM 406 OE1 GLN A 30 6.283 4.565 9.896 1.00 0.00 O ATOM 407 NE2 GLN A 30 6.365 6.638 9.036 1.00 0.00 N ATOM 0 H GLN A 30 3.789 4.932 5.738 1.00 0.00 H new ATOM 0 HA GLN A 30 2.855 3.108 7.688 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.271 6.091 8.049 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.450 4.828 9.250 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.311 3.931 7.583 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.298 5.584 7.001 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.076 7.273 8.292 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.963 6.975 9.790 1.00 0.00 H new ATOM 416 N HIS A 31 0.603 4.906 6.443 1.00 0.00 N ATOM 417 CA HIS A 31 -0.804 5.290 6.482 1.00 0.00 C ATOM 418 C HIS A 31 -1.695 4.132 6.042 1.00 0.00 C ATOM 419 O HIS A 31 -2.786 3.937 6.579 1.00 0.00 O ATOM 420 CB HIS A 31 -1.048 6.505 5.587 1.00 0.00 C ATOM 421 CG HIS A 31 -2.467 6.634 5.126 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.454 7.227 5.885 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.063 6.244 3.975 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.596 7.194 5.221 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.386 6.603 4.059 1.00 0.00 N ATOM 0 H HIS A 31 1.032 4.970 5.520 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.056 5.549 7.510 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.767 7.408 6.130 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.396 6.441 4.716 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -3.323 7.628 6.814 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.587 5.744 3.145 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.541 7.584 5.570 1.00 0.00 H new ATOM 433 N ARG A 32 -1.224 3.368 5.062 1.00 0.00 N ATOM 434 CA ARG A 32 -1.979 2.232 4.549 1.00 0.00 C ATOM 435 C ARG A 32 -2.072 1.124 5.594 1.00 0.00 C ATOM 436 O ARG A 32 -2.792 0.143 5.411 1.00 0.00 O ATOM 437 CB ARG A 32 -1.327 1.692 3.275 1.00 0.00 C ATOM 438 CG ARG A 32 -1.246 2.714 2.152 1.00 0.00 C ATOM 439 CD ARG A 32 -2.468 2.648 1.250 1.00 0.00 C ATOM 440 NE ARG A 32 -2.460 1.458 0.403 1.00 0.00 N ATOM 441 CZ ARG A 32 -3.549 0.954 -0.166 1.00 0.00 C ATOM 442 NH1 ARG A 32 -4.727 1.533 0.020 1.00 0.00 N ATOM 443 NH2 ARG A 32 -3.461 -0.132 -0.923 1.00 0.00 N ATOM 0 H ARG A 32 -0.323 3.515 4.607 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.987 2.574 4.316 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.322 1.344 3.511 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.891 0.826 2.927 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.158 3.715 2.575 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.347 2.537 1.562 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.370 2.652 1.861 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.504 3.539 0.623 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.569 0.988 0.240 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.799 2.368 0.601 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.562 1.144 -0.418 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.556 -0.580 -1.068 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.298 -0.518 -1.360 1.00 0.00 H new ATOM 457 N ARG A 33 -1.337 1.288 6.690 1.00 0.00 N ATOM 458 CA ARG A 33 -1.335 0.301 7.763 1.00 0.00 C ATOM 459 C ARG A 33 -2.567 0.459 8.649 1.00 0.00 C ATOM 460 O ARG A 33 -3.219 -0.525 9.002 1.00 0.00 O ATOM 461 CB ARG A 33 -0.066 0.438 8.607 1.00 0.00 C ATOM 462 CG ARG A 33 0.989 1.335 7.981 1.00 0.00 C ATOM 463 CD ARG A 33 2.392 0.907 8.381 1.00 0.00 C ATOM 464 NE ARG A 33 2.849 1.588 9.589 1.00 0.00 N ATOM 465 CZ ARG A 33 3.897 1.194 10.303 1.00 0.00 C ATOM 466 NH1 ARG A 33 4.594 0.129 9.932 1.00 0.00 N ATOM 467 NH2 ARG A 33 4.251 1.867 11.391 1.00 0.00 N ATOM 0 H ARG A 33 -0.736 2.095 6.858 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.358 -0.691 7.311 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.333 0.834 9.587 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.361 -0.552 8.769 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.894 1.307 6.895 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.820 2.367 8.289 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.409 -0.171 8.544 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.082 1.117 7.564 1.00 0.00 H new ATOM 0 HE ARG A 33 2.335 2.412 9.902 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.326 -0.390 9.096 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.399 -0.171 10.483 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.718 2.687 11.679 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.056 1.564 11.939 1.00 0.00 H new ATOM 481 N ILE A 34 -2.881 1.700 9.003 1.00 0.00 N ATOM 482 CA ILE A 34 -4.035 1.986 9.846 1.00 0.00 C ATOM 483 C ILE A 34 -5.218 1.098 9.476 1.00 0.00 C ATOM 484 O ILE A 34 -5.959 0.637 10.346 1.00 0.00 O ATOM 485 CB ILE A 34 -4.461 3.462 9.737 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.333 3.673 8.498 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.237 4.364 9.690 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.853 5.087 8.360 1.00 0.00 C ATOM 0 H ILE A 34 -2.352 2.524 8.719 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.735 1.779 10.873 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.046 3.722 10.619 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.756 3.418 7.609 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.178 2.986 8.537 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.554 5.404 9.613 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.651 4.230 10.599 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.628 4.105 8.824 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.463 5.164 7.460 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.458 5.339 9.231 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.013 5.778 8.289 1.00 0.00 H new ATOM 500 N HIS A 35 -5.391 0.860 8.180 1.00 0.00 N ATOM 501 CA HIS A 35 -6.483 0.025 7.694 1.00 0.00 C ATOM 502 C HIS A 35 -6.204 -1.449 7.970 1.00 0.00 C ATOM 503 O HIS A 35 -7.120 -2.225 8.248 1.00 0.00 O ATOM 504 CB HIS A 35 -6.694 0.245 6.196 1.00 0.00 C ATOM 505 CG HIS A 35 -6.713 1.688 5.799 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.773 2.529 6.067 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.793 2.441 5.152 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.505 3.735 5.600 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.309 3.709 5.040 1.00 0.00 N ATOM 0 H HIS A 35 -4.788 1.234 7.447 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.390 0.310 8.226 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.901 -0.264 5.647 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.635 -0.217 5.898 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.630 2.261 6.551 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.832 2.107 4.791 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.154 4.596 5.665 1.00 0.00 H new ATOM 517 N THR A 36 -4.933 -1.831 7.892 1.00 0.00 N ATOM 518 CA THR A 36 -4.534 -3.212 8.131 1.00 0.00 C ATOM 519 C THR A 36 -4.845 -3.634 9.562 1.00 0.00 C ATOM 520 O THR A 36 -5.446 -4.683 9.794 1.00 0.00 O ATOM 521 CB THR A 36 -3.031 -3.417 7.863 1.00 0.00 C ATOM 522 OG1 THR A 36 -2.259 -2.763 8.876 1.00 0.00 O ATOM 523 CG2 THR A 36 -2.646 -2.872 6.495 1.00 0.00 C ATOM 0 H THR A 36 -4.162 -1.203 7.665 1.00 0.00 H new ATOM 0 HA THR A 36 -5.107 -3.830 7.440 1.00 0.00 H new ATOM 0 HB THR A 36 -2.824 -4.487 7.882 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.517 -1.819 8.925 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.580 -3.028 6.328 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.214 -3.392 5.723 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.868 -1.806 6.453 1.00 0.00 H new ATOM 531 N GLY A 37 -4.433 -2.810 10.521 1.00 0.00 N ATOM 532 CA GLY A 37 -4.678 -3.116 11.918 1.00 0.00 C ATOM 533 C GLY A 37 -6.151 -3.075 12.271 1.00 0.00 C ATOM 534 O GLY A 37 -6.787 -4.117 12.425 1.00 0.00 O ATOM 0 H GLY A 37 -3.934 -1.936 10.355 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.281 -4.105 12.145 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.138 -2.404 12.543 1.00 0.00 H new ATOM 538 N GLU A 38 -6.694 -1.869 12.400 1.00 0.00 N ATOM 539 CA GLU A 38 -8.102 -1.698 12.740 1.00 0.00 C ATOM 540 C GLU A 38 -8.835 -0.923 11.649 1.00 0.00 C ATOM 541 O GLU A 38 -8.231 -0.141 10.914 1.00 0.00 O ATOM 542 CB GLU A 38 -8.242 -0.971 14.079 1.00 0.00 C ATOM 543 CG GLU A 38 -9.628 -1.085 14.691 1.00 0.00 C ATOM 544 CD GLU A 38 -9.822 -0.154 15.873 1.00 0.00 C ATOM 545 OE1 GLU A 38 -9.460 -0.546 17.002 1.00 0.00 O ATOM 546 OE2 GLU A 38 -10.335 0.966 15.668 1.00 0.00 O ATOM 0 H GLU A 38 -6.181 -0.996 12.274 1.00 0.00 H new ATOM 0 HA GLU A 38 -8.552 -2.687 12.823 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.510 -1.373 14.780 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.002 0.083 13.938 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -10.376 -0.862 13.931 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.796 -2.113 15.012 1.00 0.00 H new ATOM 553 N LYS A 39 -10.141 -1.145 11.549 1.00 0.00 N ATOM 554 CA LYS A 39 -10.959 -0.467 10.550 1.00 0.00 C ATOM 555 C LYS A 39 -12.059 0.354 11.213 1.00 0.00 C ATOM 556 O LYS A 39 -12.650 -0.049 12.215 1.00 0.00 O ATOM 557 CB LYS A 39 -11.577 -1.487 9.591 1.00 0.00 C ATOM 558 CG LYS A 39 -10.671 -1.857 8.429 1.00 0.00 C ATOM 559 CD LYS A 39 -11.361 -2.804 7.463 1.00 0.00 C ATOM 560 CE LYS A 39 -12.322 -2.063 6.546 1.00 0.00 C ATOM 561 NZ LYS A 39 -13.125 -2.998 5.710 1.00 0.00 N ATOM 0 H LYS A 39 -10.656 -1.790 12.148 1.00 0.00 H new ATOM 0 HA LYS A 39 -10.315 0.209 9.987 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -11.828 -2.390 10.147 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -12.511 -1.085 9.199 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -10.369 -0.953 7.900 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.762 -2.323 8.809 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -10.613 -3.323 6.864 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -11.905 -3.564 8.023 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -12.991 -1.445 7.145 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -11.760 -1.389 5.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -14.030 -2.551 5.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -12.600 -3.225 4.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -13.306 -3.872 6.243 1.00 0.00 H new ATOM 575 N PRO A 40 -12.343 1.535 10.642 1.00 0.00 N ATOM 576 CA PRO A 40 -13.376 2.437 11.161 1.00 0.00 C ATOM 577 C PRO A 40 -14.783 1.887 10.953 1.00 0.00 C ATOM 578 O PRO A 40 -14.971 0.876 10.277 1.00 0.00 O ATOM 579 CB PRO A 40 -13.175 3.714 10.341 1.00 0.00 C ATOM 580 CG PRO A 40 -12.538 3.256 9.075 1.00 0.00 C ATOM 581 CD PRO A 40 -11.678 2.079 9.446 1.00 0.00 C ATOM 0 HA PRO A 40 -13.285 2.586 12.237 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -14.124 4.214 10.148 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -12.541 4.427 10.868 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -13.291 2.973 8.340 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -11.940 4.051 8.629 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -11.633 1.345 8.642 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -10.653 2.382 9.659 1.00 0.00 H new ATOM 589 N SER A 41 -15.768 2.559 11.540 1.00 0.00 N ATOM 590 CA SER A 41 -17.159 2.135 11.422 1.00 0.00 C ATOM 591 C SER A 41 -17.923 3.040 10.461 1.00 0.00 C ATOM 592 O SER A 41 -18.032 4.246 10.680 1.00 0.00 O ATOM 593 CB SER A 41 -17.835 2.144 12.795 1.00 0.00 C ATOM 594 OG SER A 41 -17.811 3.441 13.367 1.00 0.00 O ATOM 0 H SER A 41 -15.629 3.399 12.102 1.00 0.00 H new ATOM 0 HA SER A 41 -17.171 1.120 11.025 1.00 0.00 H new ATOM 0 HB2 SER A 41 -18.866 1.805 12.698 1.00 0.00 H new ATOM 0 HB3 SER A 41 -17.329 1.442 13.457 1.00 0.00 H new ATOM 0 HG SER A 41 -17.843 4.113 12.655 1.00 0.00 H new ATOM 600 N GLY A 42 -18.450 2.448 9.393 1.00 0.00 N ATOM 601 CA GLY A 42 -19.197 3.214 8.413 1.00 0.00 C ATOM 602 C GLY A 42 -18.759 2.921 6.992 1.00 0.00 C ATOM 603 O GLY A 42 -19.481 2.299 6.213 1.00 0.00 O ATOM 0 H GLY A 42 -18.373 1.452 9.189 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -20.259 2.992 8.516 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -19.073 4.278 8.616 1.00 0.00 H new ATOM 607 N PRO A 43 -17.549 3.377 6.635 1.00 0.00 N ATOM 608 CA PRO A 43 -16.989 3.173 5.296 1.00 0.00 C ATOM 609 C PRO A 43 -16.624 1.716 5.036 1.00 0.00 C ATOM 610 O PRO A 43 -15.746 1.159 5.694 1.00 0.00 O ATOM 611 CB PRO A 43 -15.732 4.047 5.300 1.00 0.00 C ATOM 612 CG PRO A 43 -15.346 4.149 6.736 1.00 0.00 C ATOM 613 CD PRO A 43 -16.634 4.127 7.512 1.00 0.00 C ATOM 0 HA PRO A 43 -17.702 3.431 4.513 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.935 3.598 4.707 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -15.932 5.030 4.873 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -14.701 3.320 7.027 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -14.791 5.067 6.927 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -16.512 3.637 8.478 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -17.002 5.134 7.709 1.00 0.00 H new ATOM 621 N SER A 44 -17.304 1.103 4.072 1.00 0.00 N ATOM 622 CA SER A 44 -17.053 -0.291 3.727 1.00 0.00 C ATOM 623 C SER A 44 -16.682 -1.099 4.967 1.00 0.00 C ATOM 624 O SER A 44 -15.665 -1.793 4.987 1.00 0.00 O ATOM 625 CB SER A 44 -15.936 -0.388 2.687 1.00 0.00 C ATOM 626 OG SER A 44 -14.674 -0.101 3.265 1.00 0.00 O ATOM 0 H SER A 44 -18.033 1.550 3.516 1.00 0.00 H new ATOM 0 HA SER A 44 -17.968 -0.706 3.305 1.00 0.00 H new ATOM 0 HB2 SER A 44 -15.923 -1.389 2.256 1.00 0.00 H new ATOM 0 HB3 SER A 44 -16.133 0.308 1.872 1.00 0.00 H new ATOM 0 HG SER A 44 -14.484 -0.750 3.975 1.00 0.00 H new ATOM 632 N SER A 45 -17.513 -1.003 5.999 1.00 0.00 N ATOM 633 CA SER A 45 -17.271 -1.721 7.245 1.00 0.00 C ATOM 634 C SER A 45 -18.293 -2.838 7.436 1.00 0.00 C ATOM 635 O SER A 45 -19.384 -2.800 6.868 1.00 0.00 O ATOM 636 CB SER A 45 -17.324 -0.757 8.432 1.00 0.00 C ATOM 637 OG SER A 45 -16.975 -1.414 9.638 1.00 0.00 O ATOM 0 H SER A 45 -18.360 -0.435 5.997 1.00 0.00 H new ATOM 0 HA SER A 45 -16.278 -2.167 7.192 1.00 0.00 H new ATOM 0 HB2 SER A 45 -16.644 0.077 8.258 1.00 0.00 H new ATOM 0 HB3 SER A 45 -18.326 -0.338 8.519 1.00 0.00 H new ATOM 0 HG SER A 45 -16.296 -0.890 10.112 1.00 0.00 H new ATOM 643 N GLY A 46 -17.931 -3.832 8.240 1.00 0.00 N ATOM 644 CA GLY A 46 -18.826 -4.947 8.492 1.00 0.00 C ATOM 645 C GLY A 46 -18.492 -6.161 7.647 1.00 0.00 C ATOM 646 O GLY A 46 -18.777 -7.280 8.070 1.00 0.00 O ATOM 0 H GLY A 46 -17.034 -3.886 8.722 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -18.776 -5.218 9.547 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -19.852 -4.638 8.290 1.00 0.00 H new TER 650 GLY A 46 HETATM 651 ZN ZN A 201 -6.081 5.360 3.938 1.00 0.00 ZN