USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=12 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= -0.0814 USER MOD Set 1.2: A 27 ASN : amide:sc= -0.129 X(o=-0.21,f=-0.081) USER MOD Set 2.1: A 6 SER OG : rot 170:sc= 0 USER MOD Set 2.2: A 8 HIS : no HD1:sc= 0 X(o=0,f=0.12) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 47:sc= 0.444 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 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 166:sc=-0.00678 (180deg=-0.0951) USER MOD Single : A 24 GLN : amide:sc= -0.0506 X(o=-0.051,f=-0.4) USER MOD Single : A 30 GLN : amide:sc=-0.00491 K(o=-0.0049,f=-0.58) USER MOD Single : A 31 HIS : no HE2:sc= -4.49! K(o=-4.5!,f=-7.1) USER MOD Single : A 36 THR OG1 : rot -31:sc= 1.01 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -49:sc= 0.568 USER MOD Single : A 45 SER OG : rot 77:sc= 0.515 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.538 22.364 -23.708 1.00 0.00 N ATOM 2 CA GLY A 1 -21.341 21.219 -22.839 1.00 0.00 C ATOM 3 C GLY A 1 -20.063 21.317 -22.031 1.00 0.00 C ATOM 4 O GLY A 1 -18.964 21.270 -22.586 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.425 22.249 -24.238 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.587 23.230 -23.135 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.743 22.435 -24.375 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.190 21.131 -22.161 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.318 20.310 -23.440 1.00 0.00 H new ATOM 8 N SER A 2 -20.204 21.454 -20.717 1.00 0.00 N ATOM 9 CA SER A 2 -19.051 21.565 -19.831 1.00 0.00 C ATOM 10 C SER A 2 -18.297 20.241 -19.753 1.00 0.00 C ATOM 11 O SER A 2 -18.651 19.358 -18.971 1.00 0.00 O ATOM 12 CB SER A 2 -19.496 21.995 -18.432 1.00 0.00 C ATOM 13 OG SER A 2 -20.519 21.148 -17.939 1.00 0.00 O ATOM 0 H SER A 2 -21.106 21.491 -20.242 1.00 0.00 H new ATOM 0 HA SER A 2 -18.381 22.321 -20.240 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.643 21.974 -17.753 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.854 23.024 -18.461 1.00 0.00 H new ATOM 0 HG SER A 2 -20.269 20.212 -18.088 1.00 0.00 H new ATOM 19 N SER A 3 -17.257 20.110 -20.569 1.00 0.00 N ATOM 20 CA SER A 3 -16.454 18.893 -20.596 1.00 0.00 C ATOM 21 C SER A 3 -14.997 19.210 -20.921 1.00 0.00 C ATOM 22 O SER A 3 -14.697 19.824 -21.944 1.00 0.00 O ATOM 23 CB SER A 3 -17.016 17.909 -21.624 1.00 0.00 C ATOM 24 OG SER A 3 -18.314 17.475 -21.259 1.00 0.00 O ATOM 0 H SER A 3 -16.950 20.832 -21.221 1.00 0.00 H new ATOM 0 HA SER A 3 -16.496 18.437 -19.607 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.050 18.383 -22.605 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.352 17.049 -21.709 1.00 0.00 H new ATOM 0 HG SER A 3 -18.651 16.848 -21.933 1.00 0.00 H new ATOM 30 N GLY A 4 -14.095 18.785 -20.041 1.00 0.00 N ATOM 31 CA GLY A 4 -12.681 19.033 -20.251 1.00 0.00 C ATOM 32 C GLY A 4 -11.877 18.926 -18.971 1.00 0.00 C ATOM 33 O GLY A 4 -12.442 18.810 -17.883 1.00 0.00 O ATOM 0 H GLY A 4 -14.319 18.274 -19.187 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.295 18.320 -20.980 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.549 20.028 -20.677 1.00 0.00 H new ATOM 37 N SER A 5 -10.554 18.963 -19.099 1.00 0.00 N ATOM 38 CA SER A 5 -9.671 18.863 -17.943 1.00 0.00 C ATOM 39 C SER A 5 -9.556 20.208 -17.230 1.00 0.00 C ATOM 40 O SER A 5 -9.756 21.262 -17.834 1.00 0.00 O ATOM 41 CB SER A 5 -8.285 18.381 -18.374 1.00 0.00 C ATOM 42 OG SER A 5 -8.362 17.128 -19.030 1.00 0.00 O ATOM 0 H SER A 5 -10.070 19.061 -19.992 1.00 0.00 H new ATOM 0 HA SER A 5 -10.100 18.139 -17.250 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.832 19.116 -19.039 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.637 18.299 -17.501 1.00 0.00 H new ATOM 0 HG SER A 5 -7.463 16.843 -19.297 1.00 0.00 H new ATOM 48 N SER A 6 -9.232 20.161 -15.942 1.00 0.00 N ATOM 49 CA SER A 6 -9.094 21.374 -15.145 1.00 0.00 C ATOM 50 C SER A 6 -7.627 21.770 -15.008 1.00 0.00 C ATOM 51 O SER A 6 -7.246 22.899 -15.314 1.00 0.00 O ATOM 52 CB SER A 6 -9.711 21.172 -13.759 1.00 0.00 C ATOM 53 OG SER A 6 -9.367 22.236 -12.888 1.00 0.00 O ATOM 0 H SER A 6 -9.060 19.297 -15.428 1.00 0.00 H new ATOM 0 HA SER A 6 -9.623 22.178 -15.657 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.795 21.105 -13.846 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.366 20.227 -13.338 1.00 0.00 H new ATOM 0 HG SER A 6 -9.897 22.171 -12.067 1.00 0.00 H new ATOM 59 N GLY A 7 -6.808 20.831 -14.544 1.00 0.00 N ATOM 60 CA GLY A 7 -5.392 21.100 -14.374 1.00 0.00 C ATOM 61 C GLY A 7 -4.927 20.878 -12.948 1.00 0.00 C ATOM 62 O GLY A 7 -4.753 21.832 -12.189 1.00 0.00 O ATOM 0 H GLY A 7 -7.100 19.889 -14.283 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.820 20.457 -15.044 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.183 22.130 -14.665 1.00 0.00 H new ATOM 66 N HIS A 8 -4.726 19.616 -12.583 1.00 0.00 N ATOM 67 CA HIS A 8 -4.279 19.272 -11.237 1.00 0.00 C ATOM 68 C HIS A 8 -3.180 18.215 -11.284 1.00 0.00 C ATOM 69 O HIS A 8 -3.190 17.332 -12.140 1.00 0.00 O ATOM 70 CB HIS A 8 -5.454 18.766 -10.401 1.00 0.00 C ATOM 71 CG HIS A 8 -6.358 19.857 -9.915 1.00 0.00 C ATOM 72 ND1 HIS A 8 -7.492 20.252 -10.592 1.00 0.00 N ATOM 73 CD2 HIS A 8 -6.290 20.637 -8.811 1.00 0.00 C ATOM 74 CE1 HIS A 8 -8.082 21.229 -9.926 1.00 0.00 C ATOM 75 NE2 HIS A 8 -7.372 21.481 -8.841 1.00 0.00 N ATOM 0 H HIS A 8 -4.865 18.815 -13.199 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.874 20.172 -10.774 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.036 18.062 -10.996 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.068 18.216 -9.543 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.526 20.602 -8.048 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -8.990 21.735 -10.219 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -7.592 22.188 -8.139 1.00 0.00 H new ATOM 83 N GLY A 9 -2.232 18.312 -10.357 1.00 0.00 N ATOM 84 CA GLY A 9 -1.138 17.359 -10.310 1.00 0.00 C ATOM 85 C GLY A 9 -1.398 16.226 -9.337 1.00 0.00 C ATOM 86 O GLY A 9 -1.799 16.459 -8.198 1.00 0.00 O ATOM 0 H GLY A 9 -2.202 19.034 -9.637 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.975 16.948 -11.306 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.222 17.876 -10.025 1.00 0.00 H new ATOM 90 N GLU A 10 -1.169 14.997 -9.788 1.00 0.00 N ATOM 91 CA GLU A 10 -1.383 13.824 -8.949 1.00 0.00 C ATOM 92 C GLU A 10 -0.055 13.177 -8.568 1.00 0.00 C ATOM 93 O GLU A 10 0.013 11.973 -8.319 1.00 0.00 O ATOM 94 CB GLU A 10 -2.269 12.807 -9.672 1.00 0.00 C ATOM 95 CG GLU A 10 -3.755 13.007 -9.421 1.00 0.00 C ATOM 96 CD GLU A 10 -4.193 12.489 -8.065 1.00 0.00 C ATOM 97 OE1 GLU A 10 -3.724 11.404 -7.665 1.00 0.00 O ATOM 98 OE2 GLU A 10 -5.006 13.170 -7.405 1.00 0.00 O ATOM 0 H GLU A 10 -0.836 14.788 -10.729 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.884 14.149 -8.037 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.079 12.869 -10.743 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.988 11.803 -9.356 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.992 14.068 -9.494 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.323 12.499 -10.200 1.00 0.00 H new ATOM 105 N ARG A 11 1.000 13.985 -8.527 1.00 0.00 N ATOM 106 CA ARG A 11 2.327 13.492 -8.179 1.00 0.00 C ATOM 107 C ARG A 11 2.394 13.108 -6.703 1.00 0.00 C ATOM 108 O ARG A 11 2.723 13.933 -5.851 1.00 0.00 O ATOM 109 CB ARG A 11 3.385 14.552 -8.490 1.00 0.00 C ATOM 110 CG ARG A 11 3.168 15.865 -7.755 1.00 0.00 C ATOM 111 CD ARG A 11 3.735 17.040 -8.535 1.00 0.00 C ATOM 112 NE ARG A 11 2.744 17.634 -9.428 1.00 0.00 N ATOM 113 CZ ARG A 11 3.044 18.510 -10.380 1.00 0.00 C ATOM 114 NH1 ARG A 11 4.300 18.892 -10.563 1.00 0.00 N ATOM 115 NH2 ARG A 11 2.086 19.006 -11.153 1.00 0.00 N ATOM 0 H ARG A 11 0.961 14.984 -8.731 1.00 0.00 H new ATOM 0 HA ARG A 11 2.526 12.603 -8.777 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.368 14.159 -8.231 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.391 14.743 -9.563 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.102 16.018 -7.588 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.640 15.816 -6.774 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.095 17.797 -7.839 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.594 16.708 -9.117 1.00 0.00 H new ATOM 0 HE ARG A 11 1.768 17.361 -9.314 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.040 18.513 -9.972 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.527 19.565 -11.295 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.118 18.714 -11.016 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.318 19.679 -11.884 1.00 0.00 H new ATOM 129 N GLY A 12 2.080 11.850 -6.409 1.00 0.00 N ATOM 130 CA GLY A 12 2.110 11.379 -5.037 1.00 0.00 C ATOM 131 C GLY A 12 1.570 9.970 -4.896 1.00 0.00 C ATOM 132 O GLY A 12 1.566 9.200 -5.857 1.00 0.00 O ATOM 0 H GLY A 12 1.805 11.149 -7.097 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.135 11.411 -4.668 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.525 12.053 -4.412 1.00 0.00 H new ATOM 136 N HIS A 13 1.116 9.630 -3.694 1.00 0.00 N ATOM 137 CA HIS A 13 0.572 8.302 -3.430 1.00 0.00 C ATOM 138 C HIS A 13 -0.790 8.399 -2.749 1.00 0.00 C ATOM 139 O HIS A 13 -0.884 8.757 -1.575 1.00 0.00 O ATOM 140 CB HIS A 13 1.536 7.498 -2.557 1.00 0.00 C ATOM 141 CG HIS A 13 2.882 7.294 -3.181 1.00 0.00 C ATOM 142 ND1 HIS A 13 3.176 6.228 -4.004 1.00 0.00 N ATOM 143 CD2 HIS A 13 4.016 8.030 -3.100 1.00 0.00 C ATOM 144 CE1 HIS A 13 4.433 6.315 -4.401 1.00 0.00 C ATOM 145 NE2 HIS A 13 4.965 7.400 -3.867 1.00 0.00 N ATOM 0 H HIS A 13 1.114 10.255 -2.888 1.00 0.00 H new ATOM 0 HA HIS A 13 0.446 7.791 -4.384 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.661 8.009 -1.603 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.093 6.525 -2.342 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.149 8.942 -2.537 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.940 5.618 -5.052 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.925 7.718 -4.002 1.00 0.00 H new ATOM 153 N ARG A 14 -1.843 8.077 -3.494 1.00 0.00 N ATOM 154 CA ARG A 14 -3.199 8.130 -2.963 1.00 0.00 C ATOM 155 C ARG A 14 -3.611 6.777 -2.388 1.00 0.00 C ATOM 156 O ARG A 14 -3.214 5.728 -2.897 1.00 0.00 O ATOM 157 CB ARG A 14 -4.182 8.552 -4.056 1.00 0.00 C ATOM 158 CG ARG A 14 -5.633 8.551 -3.604 1.00 0.00 C ATOM 159 CD ARG A 14 -6.578 8.280 -4.764 1.00 0.00 C ATOM 160 NE ARG A 14 -6.307 6.994 -5.402 1.00 0.00 N ATOM 161 CZ ARG A 14 -7.149 6.395 -6.236 1.00 0.00 C ATOM 162 NH1 ARG A 14 -8.309 6.964 -6.533 1.00 0.00 N ATOM 163 NH2 ARG A 14 -6.831 5.226 -6.776 1.00 0.00 N ATOM 0 H ARG A 14 -1.782 7.777 -4.467 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.219 8.868 -2.161 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.919 9.551 -4.403 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.075 7.880 -4.908 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.775 7.793 -2.833 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.875 9.513 -3.153 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.607 8.297 -4.405 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.485 9.077 -5.501 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.422 6.531 -5.195 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.556 7.864 -6.121 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.954 6.502 -7.174 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.939 4.786 -6.551 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.479 4.767 -7.416 1.00 0.00 H new ATOM 177 N CYS A 15 -4.408 6.809 -1.325 1.00 0.00 N ATOM 178 CA CYS A 15 -4.873 5.587 -0.680 1.00 0.00 C ATOM 179 C CYS A 15 -6.191 5.118 -1.290 1.00 0.00 C ATOM 180 O CYS A 15 -6.960 5.918 -1.822 1.00 0.00 O ATOM 181 CB CYS A 15 -5.045 5.813 0.823 1.00 0.00 C ATOM 182 SG CYS A 15 -5.666 4.359 1.727 1.00 0.00 S ATOM 0 H CYS A 15 -4.745 7.669 -0.892 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.123 4.812 -0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.085 6.109 1.247 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.732 6.645 0.978 1.00 0.00 H new ATOM 187 N SER A 16 -6.444 3.816 -1.208 1.00 0.00 N ATOM 188 CA SER A 16 -7.666 3.239 -1.754 1.00 0.00 C ATOM 189 C SER A 16 -8.646 2.887 -0.639 1.00 0.00 C ATOM 190 O SER A 16 -9.860 2.874 -0.846 1.00 0.00 O ATOM 191 CB SER A 16 -7.343 1.990 -2.577 1.00 0.00 C ATOM 192 OG SER A 16 -6.598 1.056 -1.815 1.00 0.00 O ATOM 0 H SER A 16 -5.819 3.141 -0.768 1.00 0.00 H new ATOM 0 HA SER A 16 -8.131 3.982 -2.402 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.268 1.528 -2.921 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.778 2.272 -3.466 1.00 0.00 H new ATOM 0 HG SER A 16 -6.406 0.266 -2.363 1.00 0.00 H new ATOM 198 N ASP A 17 -8.111 2.602 0.542 1.00 0.00 N ATOM 199 CA ASP A 17 -8.937 2.251 1.692 1.00 0.00 C ATOM 200 C ASP A 17 -9.874 3.397 2.058 1.00 0.00 C ATOM 201 O ASP A 17 -11.081 3.203 2.209 1.00 0.00 O ATOM 202 CB ASP A 17 -8.055 1.894 2.890 1.00 0.00 C ATOM 203 CG ASP A 17 -7.206 0.664 2.638 1.00 0.00 C ATOM 204 OD1 ASP A 17 -6.140 0.799 2.001 1.00 0.00 O ATOM 205 OD2 ASP A 17 -7.607 -0.435 3.076 1.00 0.00 O ATOM 0 H ASP A 17 -7.108 2.607 0.729 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.541 1.384 1.424 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.406 2.738 3.124 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.685 1.724 3.763 1.00 0.00 H new ATOM 210 N CYS A 18 -9.311 4.593 2.200 1.00 0.00 N ATOM 211 CA CYS A 18 -10.096 5.771 2.550 1.00 0.00 C ATOM 212 C CYS A 18 -10.187 6.733 1.370 1.00 0.00 C ATOM 213 O CYS A 18 -11.260 7.248 1.056 1.00 0.00 O ATOM 214 CB CYS A 18 -9.477 6.482 3.755 1.00 0.00 C ATOM 215 SG CYS A 18 -7.705 6.862 3.565 1.00 0.00 S ATOM 0 H CYS A 18 -8.314 4.772 2.078 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.103 5.443 2.808 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.020 7.410 3.934 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.611 5.859 4.639 1.00 0.00 H new ATOM 220 N GLY A 19 -9.053 6.972 0.718 1.00 0.00 N ATOM 221 CA GLY A 19 -9.027 7.872 -0.421 1.00 0.00 C ATOM 222 C GLY A 19 -8.263 9.149 -0.132 1.00 0.00 C ATOM 223 O GLY A 19 -8.673 10.234 -0.548 1.00 0.00 O ATOM 0 H GLY A 19 -8.152 6.559 0.958 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.572 7.364 -1.271 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.049 8.120 -0.708 1.00 0.00 H new ATOM 227 N LYS A 20 -7.151 9.023 0.583 1.00 0.00 N ATOM 228 CA LYS A 20 -6.327 10.176 0.927 1.00 0.00 C ATOM 229 C LYS A 20 -5.211 10.372 -0.093 1.00 0.00 C ATOM 230 O LYS A 20 -5.129 9.647 -1.085 1.00 0.00 O ATOM 231 CB LYS A 20 -5.729 10.002 2.325 1.00 0.00 C ATOM 232 CG LYS A 20 -6.592 10.583 3.432 1.00 0.00 C ATOM 233 CD LYS A 20 -5.925 10.443 4.791 1.00 0.00 C ATOM 234 CE LYS A 20 -5.067 11.655 5.118 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.895 12.842 5.468 1.00 0.00 N ATOM 0 H LYS A 20 -6.799 8.133 0.936 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.963 11.061 0.917 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.575 8.940 2.515 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.748 10.477 2.353 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.787 11.636 3.228 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.557 10.077 3.446 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.687 10.317 5.560 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.308 9.545 4.804 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.404 11.417 5.950 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.434 11.893 4.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.294 13.567 5.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.329 13.229 4.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.642 12.560 6.135 1.00 0.00 H new ATOM 249 N PHE A 21 -4.352 11.355 0.157 1.00 0.00 N ATOM 250 CA PHE A 21 -3.240 11.645 -0.741 1.00 0.00 C ATOM 251 C PHE A 21 -1.966 11.933 0.048 1.00 0.00 C ATOM 252 O PHE A 21 -2.018 12.408 1.183 1.00 0.00 O ATOM 253 CB PHE A 21 -3.579 12.839 -1.637 1.00 0.00 C ATOM 254 CG PHE A 21 -2.587 13.057 -2.744 1.00 0.00 C ATOM 255 CD1 PHE A 21 -2.679 12.339 -3.925 1.00 0.00 C ATOM 256 CD2 PHE A 21 -1.564 13.980 -2.603 1.00 0.00 C ATOM 257 CE1 PHE A 21 -1.768 12.537 -4.946 1.00 0.00 C ATOM 258 CE2 PHE A 21 -0.651 14.184 -3.620 1.00 0.00 C ATOM 259 CZ PHE A 21 -0.753 13.461 -4.793 1.00 0.00 C ATOM 0 H PHE A 21 -4.405 11.964 0.974 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.070 10.768 -1.365 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.568 12.689 -2.070 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.632 13.739 -1.025 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.472 11.616 -4.050 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.479 14.547 -1.688 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.850 11.970 -5.862 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.141 14.908 -3.498 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.040 13.618 -5.589 1.00 0.00 H new ATOM 269 N PHE A 22 -0.822 11.640 -0.561 1.00 0.00 N ATOM 270 CA PHE A 22 0.467 11.865 0.083 1.00 0.00 C ATOM 271 C PHE A 22 1.539 12.204 -0.948 1.00 0.00 C ATOM 272 O PHE A 22 1.326 12.060 -2.153 1.00 0.00 O ATOM 273 CB PHE A 22 0.885 10.628 0.882 1.00 0.00 C ATOM 274 CG PHE A 22 -0.130 10.204 1.905 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.365 9.714 1.513 1.00 0.00 C ATOM 276 CD2 PHE A 22 0.151 10.296 3.258 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.301 9.324 2.452 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.781 9.907 4.202 1.00 0.00 C ATOM 279 CZ PHE A 22 -2.008 9.419 3.798 1.00 0.00 C ATOM 0 H PHE A 22 -0.761 11.246 -1.500 1.00 0.00 H new ATOM 0 HA PHE A 22 0.362 12.710 0.763 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.061 9.802 0.193 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.831 10.832 1.383 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.599 9.636 0.462 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.109 10.676 3.579 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.261 8.945 2.133 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.550 9.985 5.254 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.737 9.112 4.533 1.00 0.00 H new ATOM 289 N LEU A 23 2.692 12.655 -0.467 1.00 0.00 N ATOM 290 CA LEU A 23 3.799 13.016 -1.346 1.00 0.00 C ATOM 291 C LEU A 23 5.024 12.153 -1.062 1.00 0.00 C ATOM 292 O LEU A 23 5.777 11.809 -1.972 1.00 0.00 O ATOM 293 CB LEU A 23 4.152 14.494 -1.174 1.00 0.00 C ATOM 294 CG LEU A 23 3.148 15.495 -1.748 1.00 0.00 C ATOM 295 CD1 LEU A 23 3.210 15.501 -3.267 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.740 15.172 -1.270 1.00 0.00 C ATOM 0 H LEU A 23 2.885 12.780 0.527 1.00 0.00 H new ATOM 0 HA LEU A 23 3.485 12.841 -2.375 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.269 14.697 -0.110 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.120 14.672 -1.641 1.00 0.00 H new ATOM 0 HG LEU A 23 3.411 16.491 -1.391 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.489 16.219 -3.658 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.213 15.782 -3.589 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.973 14.506 -3.645 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.039 15.894 -1.688 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.466 14.169 -1.597 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.705 15.221 -0.182 1.00 0.00 H new ATOM 308 N GLN A 24 5.215 11.805 0.207 1.00 0.00 N ATOM 309 CA GLN A 24 6.348 10.980 0.610 1.00 0.00 C ATOM 310 C GLN A 24 5.915 9.536 0.843 1.00 0.00 C ATOM 311 O GLN A 24 5.170 9.245 1.779 1.00 0.00 O ATOM 312 CB GLN A 24 6.990 11.543 1.879 1.00 0.00 C ATOM 313 CG GLN A 24 7.189 13.050 1.843 1.00 0.00 C ATOM 314 CD GLN A 24 8.385 13.500 2.658 1.00 0.00 C ATOM 315 OE1 GLN A 24 9.474 12.936 2.548 1.00 0.00 O ATOM 316 NE2 GLN A 24 8.189 14.523 3.483 1.00 0.00 N ATOM 0 H GLN A 24 4.600 12.081 0.973 1.00 0.00 H new ATOM 0 HA GLN A 24 7.081 10.995 -0.197 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.366 11.288 2.736 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.955 11.061 2.032 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.317 13.371 0.809 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.292 13.540 2.220 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.270 14.961 3.543 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.958 14.870 4.057 1.00 0.00 H new ATOM 325 N ALA A 25 6.385 8.637 -0.014 1.00 0.00 N ATOM 326 CA ALA A 25 6.048 7.223 0.099 1.00 0.00 C ATOM 327 C ALA A 25 5.927 6.804 1.560 1.00 0.00 C ATOM 328 O ALA A 25 4.878 6.326 1.994 1.00 0.00 O ATOM 329 CB ALA A 25 7.090 6.373 -0.612 1.00 0.00 C ATOM 0 H ALA A 25 7.001 8.862 -0.795 1.00 0.00 H new ATOM 0 HA ALA A 25 5.081 7.066 -0.379 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.825 5.320 -0.519 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.125 6.647 -1.666 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.068 6.543 -0.160 1.00 0.00 H new ATOM 335 N SER A 26 7.006 6.984 2.314 1.00 0.00 N ATOM 336 CA SER A 26 7.022 6.619 3.726 1.00 0.00 C ATOM 337 C SER A 26 5.719 7.025 4.407 1.00 0.00 C ATOM 338 O SER A 26 5.022 6.192 4.985 1.00 0.00 O ATOM 339 CB SER A 26 8.207 7.281 4.432 1.00 0.00 C ATOM 340 OG SER A 26 8.216 8.681 4.211 1.00 0.00 O ATOM 0 H SER A 26 7.881 7.380 1.971 1.00 0.00 H new ATOM 0 HA SER A 26 7.126 5.536 3.795 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.156 7.079 5.502 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.139 6.847 4.070 1.00 0.00 H new ATOM 0 HG SER A 26 8.982 9.080 4.674 1.00 0.00 H new ATOM 346 N ASN A 27 5.396 8.313 4.333 1.00 0.00 N ATOM 347 CA ASN A 27 4.176 8.831 4.942 1.00 0.00 C ATOM 348 C ASN A 27 2.947 8.110 4.396 1.00 0.00 C ATOM 349 O ASN A 27 1.937 7.973 5.087 1.00 0.00 O ATOM 350 CB ASN A 27 4.054 10.335 4.689 1.00 0.00 C ATOM 351 CG ASN A 27 4.864 11.155 5.674 1.00 0.00 C ATOM 352 OD1 ASN A 27 4.317 11.742 6.608 1.00 0.00 O ATOM 353 ND2 ASN A 27 6.176 11.198 5.470 1.00 0.00 N ATOM 0 H ASN A 27 5.962 9.016 3.858 1.00 0.00 H new ATOM 0 HA ASN A 27 4.232 8.654 6.016 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.386 10.558 3.675 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.006 10.627 4.753 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.773 11.733 6.101 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.586 10.696 4.683 1.00 0.00 H new ATOM 360 N PHE A 28 3.040 7.652 3.152 1.00 0.00 N ATOM 361 CA PHE A 28 1.936 6.946 2.513 1.00 0.00 C ATOM 362 C PHE A 28 1.852 5.505 3.009 1.00 0.00 C ATOM 363 O PHE A 28 0.768 4.926 3.084 1.00 0.00 O ATOM 364 CB PHE A 28 2.103 6.966 0.992 1.00 0.00 C ATOM 365 CG PHE A 28 1.212 5.989 0.279 1.00 0.00 C ATOM 366 CD1 PHE A 28 -0.064 6.356 -0.116 1.00 0.00 C ATOM 367 CD2 PHE A 28 1.651 4.704 0.004 1.00 0.00 C ATOM 368 CE1 PHE A 28 -0.886 5.459 -0.772 1.00 0.00 C ATOM 369 CE2 PHE A 28 0.833 3.802 -0.652 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.436 4.181 -1.041 1.00 0.00 C ATOM 0 H PHE A 28 3.869 7.757 2.567 1.00 0.00 H new ATOM 0 HA PHE A 28 1.010 7.456 2.776 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.895 7.971 0.625 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.142 6.745 0.745 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.421 7.354 0.091 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.643 4.403 0.305 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.879 5.757 -1.074 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.187 2.803 -0.860 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.076 3.479 -1.555 1.00 0.00 H new ATOM 380 N ILE A 29 3.004 4.934 3.345 1.00 0.00 N ATOM 381 CA ILE A 29 3.061 3.562 3.833 1.00 0.00 C ATOM 382 C ILE A 29 2.526 3.463 5.258 1.00 0.00 C ATOM 383 O ILE A 29 1.674 2.625 5.553 1.00 0.00 O ATOM 384 CB ILE A 29 4.499 3.011 3.798 1.00 0.00 C ATOM 385 CG1 ILE A 29 5.076 3.121 2.385 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.525 1.567 4.275 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.547 2.781 2.304 1.00 0.00 C ATOM 0 H ILE A 29 3.910 5.400 3.288 1.00 0.00 H new ATOM 0 HA ILE A 29 2.435 2.965 3.169 1.00 0.00 H new ATOM 0 HB ILE A 29 5.117 3.606 4.470 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.521 2.457 1.722 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.926 4.136 2.018 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.548 1.192 4.244 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.150 1.515 5.297 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.896 0.958 3.626 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.887 2.881 1.273 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.113 3.461 2.940 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.703 1.756 2.640 1.00 0.00 H new ATOM 399 N GLN A 30 3.031 4.324 6.135 1.00 0.00 N ATOM 400 CA GLN A 30 2.602 4.334 7.529 1.00 0.00 C ATOM 401 C GLN A 30 1.126 4.700 7.641 1.00 0.00 C ATOM 402 O GLN A 30 0.551 4.677 8.730 1.00 0.00 O ATOM 403 CB GLN A 30 3.448 5.319 8.337 1.00 0.00 C ATOM 404 CG GLN A 30 4.934 5.242 8.027 1.00 0.00 C ATOM 405 CD GLN A 30 5.795 5.744 9.170 1.00 0.00 C ATOM 406 OE1 GLN A 30 5.327 6.480 10.039 1.00 0.00 O ATOM 407 NE2 GLN A 30 7.062 5.347 9.175 1.00 0.00 N ATOM 0 H GLN A 30 3.737 5.023 5.906 1.00 0.00 H new ATOM 0 HA GLN A 30 2.740 3.331 7.934 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.097 6.332 8.142 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.297 5.129 9.400 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.201 4.210 7.802 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.146 5.828 7.133 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.408 4.737 8.435 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.689 5.652 9.919 1.00 0.00 H new ATOM 416 N HIS A 31 0.517 5.039 6.509 1.00 0.00 N ATOM 417 CA HIS A 31 -0.893 5.410 6.481 1.00 0.00 C ATOM 418 C HIS A 31 -1.762 4.217 6.093 1.00 0.00 C ATOM 419 O HIS A 31 -2.875 4.058 6.594 1.00 0.00 O ATOM 420 CB HIS A 31 -1.120 6.561 5.501 1.00 0.00 C ATOM 421 CG HIS A 31 -2.530 6.657 5.005 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.534 7.286 5.710 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.100 6.201 3.865 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.662 7.211 5.026 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.426 6.557 3.903 1.00 0.00 N ATOM 0 H HIS A 31 0.978 5.064 5.599 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.178 5.734 7.482 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.850 7.499 5.986 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.451 6.439 4.649 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -3.423 7.738 6.617 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.605 5.659 3.073 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.615 7.616 5.333 1.00 0.00 H new ATOM 433 N ARG A 32 -1.245 3.383 5.197 1.00 0.00 N ATOM 434 CA ARG A 32 -1.975 2.206 4.740 1.00 0.00 C ATOM 435 C ARG A 32 -2.092 1.171 5.856 1.00 0.00 C ATOM 436 O ARG A 32 -2.859 0.214 5.750 1.00 0.00 O ATOM 437 CB ARG A 32 -1.278 1.587 3.527 1.00 0.00 C ATOM 438 CG ARG A 32 -1.068 2.563 2.381 1.00 0.00 C ATOM 439 CD ARG A 32 -2.251 2.563 1.426 1.00 0.00 C ATOM 440 NE ARG A 32 -2.571 1.220 0.950 1.00 0.00 N ATOM 441 CZ ARG A 32 -1.850 0.572 0.041 1.00 0.00 C ATOM 442 NH1 ARG A 32 -0.775 1.140 -0.486 1.00 0.00 N ATOM 443 NH2 ARG A 32 -2.205 -0.649 -0.341 1.00 0.00 N ATOM 0 H ARG A 32 -0.325 3.500 4.773 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.978 2.520 4.453 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.311 1.191 3.837 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.869 0.743 3.171 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.920 3.567 2.779 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.161 2.299 1.838 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.121 2.987 1.927 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.029 3.206 0.574 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.392 0.754 1.336 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.499 2.077 -0.194 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.224 0.640 -1.183 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.031 -1.090 0.063 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.651 -1.146 -1.039 1.00 0.00 H new ATOM 457 N ARG A 33 -1.326 1.371 6.923 1.00 0.00 N ATOM 458 CA ARG A 33 -1.342 0.455 8.057 1.00 0.00 C ATOM 459 C ARG A 33 -2.619 0.626 8.875 1.00 0.00 C ATOM 460 O ARG A 33 -3.249 -0.355 9.273 1.00 0.00 O ATOM 461 CB ARG A 33 -0.120 0.688 8.946 1.00 0.00 C ATOM 462 CG ARG A 33 0.955 1.542 8.293 1.00 0.00 C ATOM 463 CD ARG A 33 2.338 1.202 8.826 1.00 0.00 C ATOM 464 NE ARG A 33 2.693 2.016 9.985 1.00 0.00 N ATOM 465 CZ ARG A 33 3.727 1.755 10.777 1.00 0.00 C ATOM 466 NH1 ARG A 33 4.503 0.707 10.537 1.00 0.00 N ATOM 467 NH2 ARG A 33 3.986 2.543 11.812 1.00 0.00 N ATOM 0 H ARG A 33 -0.687 2.159 7.026 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.312 -0.563 7.670 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.440 1.167 9.871 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.310 -0.276 9.218 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.933 1.393 7.213 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.743 2.596 8.474 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.372 0.147 9.100 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.077 1.351 8.038 1.00 0.00 H new ATOM 0 HE ARG A 33 2.116 2.829 10.198 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.307 0.098 9.742 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.296 0.509 11.147 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.391 3.350 12.000 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.780 2.342 12.420 1.00 0.00 H new ATOM 481 N ILE A 34 -2.995 1.876 9.122 1.00 0.00 N ATOM 482 CA ILE A 34 -4.196 2.174 9.892 1.00 0.00 C ATOM 483 C ILE A 34 -5.344 1.249 9.501 1.00 0.00 C ATOM 484 O ILE A 34 -6.123 0.816 10.349 1.00 0.00 O ATOM 485 CB ILE A 34 -4.641 3.636 9.697 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.456 3.777 8.410 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.431 4.558 9.669 1.00 0.00 C ATOM 488 CD1 ILE A 34 -6.010 5.168 8.196 1.00 0.00 C ATOM 0 H ILE A 34 -2.485 2.699 8.800 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.946 2.015 10.941 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.273 3.923 10.537 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.828 3.510 7.560 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.281 3.065 8.432 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.761 5.588 9.531 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.888 4.474 10.610 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.776 4.273 8.846 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.576 5.195 7.265 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.665 5.431 9.027 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.189 5.882 8.142 1.00 0.00 H new ATOM 500 N HIS A 35 -5.440 0.949 8.209 1.00 0.00 N ATOM 501 CA HIS A 35 -6.491 0.073 7.705 1.00 0.00 C ATOM 502 C HIS A 35 -6.185 -1.386 8.030 1.00 0.00 C ATOM 503 O HIS A 35 -7.094 -2.197 8.213 1.00 0.00 O ATOM 504 CB HIS A 35 -6.650 0.248 6.194 1.00 0.00 C ATOM 505 CG HIS A 35 -6.689 1.680 5.759 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.711 2.542 6.097 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.824 2.402 5.008 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.474 3.731 5.573 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.334 3.673 4.907 1.00 0.00 N ATOM 0 H HIS A 35 -4.803 1.299 7.493 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.425 0.348 8.195 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.825 -0.254 5.689 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.567 -0.246 5.874 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.524 2.299 6.664 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.904 2.045 4.570 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.104 4.602 5.672 1.00 0.00 H new ATOM 517 N THR A 36 -4.899 -1.715 8.100 1.00 0.00 N ATOM 518 CA THR A 36 -4.472 -3.076 8.401 1.00 0.00 C ATOM 519 C THR A 36 -4.870 -3.476 9.817 1.00 0.00 C ATOM 520 O THR A 36 -5.056 -4.656 10.110 1.00 0.00 O ATOM 521 CB THR A 36 -2.948 -3.235 8.243 1.00 0.00 C ATOM 522 OG1 THR A 36 -2.273 -2.582 9.324 1.00 0.00 O ATOM 523 CG2 THR A 36 -2.478 -2.653 6.919 1.00 0.00 C ATOM 0 H THR A 36 -4.134 -1.057 7.952 1.00 0.00 H new ATOM 0 HA THR A 36 -4.973 -3.730 7.687 1.00 0.00 H new ATOM 0 HB THR A 36 -2.712 -4.299 8.258 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.798 -1.809 9.618 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.399 -2.777 6.830 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.972 -3.172 6.098 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.726 -1.592 6.879 1.00 0.00 H new ATOM 531 N GLY A 37 -5.000 -2.484 10.693 1.00 0.00 N ATOM 532 CA GLY A 37 -5.375 -2.754 12.069 1.00 0.00 C ATOM 533 C GLY A 37 -4.806 -1.734 13.036 1.00 0.00 C ATOM 534 O GLY A 37 -5.176 -1.709 14.209 1.00 0.00 O ATOM 0 H GLY A 37 -4.852 -1.499 10.474 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.462 -2.761 12.151 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.027 -3.749 12.349 1.00 0.00 H new ATOM 538 N GLU A 38 -3.902 -0.894 12.543 1.00 0.00 N ATOM 539 CA GLU A 38 -3.279 0.130 13.373 1.00 0.00 C ATOM 540 C GLU A 38 -4.240 1.289 13.620 1.00 0.00 C ATOM 541 O GLU A 38 -3.896 2.453 13.411 1.00 0.00 O ATOM 542 CB GLU A 38 -2.000 0.647 12.711 1.00 0.00 C ATOM 543 CG GLU A 38 -0.937 -0.423 12.524 1.00 0.00 C ATOM 544 CD GLU A 38 -0.158 -0.700 13.795 1.00 0.00 C ATOM 545 OE1 GLU A 38 -0.753 -1.244 14.749 1.00 0.00 O ATOM 546 OE2 GLU A 38 1.047 -0.372 13.836 1.00 0.00 O ATOM 0 H GLU A 38 -3.585 -0.902 11.574 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.026 -0.321 14.332 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -2.250 1.073 11.739 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -1.588 1.455 13.316 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.410 -1.344 12.184 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.247 -0.111 11.740 1.00 0.00 H new ATOM 553 N LYS A 39 -5.449 0.963 14.067 1.00 0.00 N ATOM 554 CA LYS A 39 -6.461 1.975 14.344 1.00 0.00 C ATOM 555 C LYS A 39 -7.558 1.415 15.245 1.00 0.00 C ATOM 556 O LYS A 39 -7.977 0.265 15.111 1.00 0.00 O ATOM 557 CB LYS A 39 -7.072 2.487 13.037 1.00 0.00 C ATOM 558 CG LYS A 39 -8.152 3.535 13.240 1.00 0.00 C ATOM 559 CD LYS A 39 -8.990 3.721 11.986 1.00 0.00 C ATOM 560 CE LYS A 39 -9.974 2.577 11.798 1.00 0.00 C ATOM 561 NZ LYS A 39 -10.519 2.536 10.413 1.00 0.00 N ATOM 0 H LYS A 39 -5.751 0.005 14.245 1.00 0.00 H new ATOM 0 HA LYS A 39 -5.978 2.804 14.861 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.281 2.908 12.416 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.493 1.645 12.488 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.796 3.240 14.069 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -7.692 4.484 13.516 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -9.534 4.664 12.047 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.336 3.786 11.116 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -9.479 1.632 12.022 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -10.794 2.683 12.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -11.186 1.743 10.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -11.013 3.428 10.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -9.739 2.409 9.737 1.00 0.00 H new ATOM 575 N PRO A 40 -8.036 2.245 16.183 1.00 0.00 N ATOM 576 CA PRO A 40 -9.091 1.855 17.122 1.00 0.00 C ATOM 577 C PRO A 40 -10.444 1.692 16.439 1.00 0.00 C ATOM 578 O PRO A 40 -10.631 2.122 15.300 1.00 0.00 O ATOM 579 CB PRO A 40 -9.131 3.020 18.115 1.00 0.00 C ATOM 580 CG PRO A 40 -8.604 4.186 17.353 1.00 0.00 C ATOM 581 CD PRO A 40 -7.582 3.630 16.399 1.00 0.00 C ATOM 0 HA PRO A 40 -8.888 0.889 17.584 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.146 3.204 18.469 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -8.520 2.812 18.993 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -9.404 4.694 16.815 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -8.154 4.919 18.023 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.554 4.194 15.467 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.578 3.663 16.822 1.00 0.00 H new ATOM 589 N SER A 41 -11.385 1.068 17.140 1.00 0.00 N ATOM 590 CA SER A 41 -12.721 0.846 16.599 1.00 0.00 C ATOM 591 C SER A 41 -13.138 1.998 15.690 1.00 0.00 C ATOM 592 O SER A 41 -13.246 1.838 14.475 1.00 0.00 O ATOM 593 CB SER A 41 -13.734 0.683 17.734 1.00 0.00 C ATOM 594 OG SER A 41 -13.448 -0.466 18.512 1.00 0.00 O ATOM 0 H SER A 41 -11.247 0.707 18.084 1.00 0.00 H new ATOM 0 HA SER A 41 -12.699 -0.070 16.008 1.00 0.00 H new ATOM 0 HB2 SER A 41 -13.719 1.569 18.369 1.00 0.00 H new ATOM 0 HB3 SER A 41 -14.739 0.605 17.320 1.00 0.00 H new ATOM 0 HG SER A 41 -14.109 -0.547 19.231 1.00 0.00 H new ATOM 600 N GLY A 42 -13.371 3.162 16.290 1.00 0.00 N ATOM 601 CA GLY A 42 -13.774 4.325 15.521 1.00 0.00 C ATOM 602 C GLY A 42 -14.105 5.514 16.400 1.00 0.00 C ATOM 603 O GLY A 42 -15.244 5.978 16.452 1.00 0.00 O ATOM 0 H GLY A 42 -13.288 3.320 17.294 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -12.974 4.597 14.833 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -14.644 4.072 14.914 1.00 0.00 H new ATOM 607 N PRO A 43 -13.092 6.027 17.114 1.00 0.00 N ATOM 608 CA PRO A 43 -13.257 7.176 18.009 1.00 0.00 C ATOM 609 C PRO A 43 -13.506 8.474 17.248 1.00 0.00 C ATOM 610 O PRO A 43 -13.824 9.503 17.843 1.00 0.00 O ATOM 611 CB PRO A 43 -11.920 7.241 18.753 1.00 0.00 C ATOM 612 CG PRO A 43 -10.943 6.594 17.833 1.00 0.00 C ATOM 613 CD PRO A 43 -11.708 5.525 17.102 1.00 0.00 C ATOM 0 HA PRO A 43 -14.121 7.061 18.664 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -11.637 8.271 18.970 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -11.972 6.717 19.707 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -10.524 7.320 17.136 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -10.108 6.166 18.388 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -11.338 5.390 16.086 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.626 4.560 17.602 1.00 0.00 H new ATOM 621 N SER A 44 -13.359 8.417 15.928 1.00 0.00 N ATOM 622 CA SER A 44 -13.565 9.589 15.085 1.00 0.00 C ATOM 623 C SER A 44 -15.023 9.696 14.651 1.00 0.00 C ATOM 624 O SER A 44 -15.319 10.081 13.520 1.00 0.00 O ATOM 625 CB SER A 44 -12.658 9.524 13.854 1.00 0.00 C ATOM 626 OG SER A 44 -12.724 10.727 13.109 1.00 0.00 O ATOM 0 H SER A 44 -13.098 7.572 15.420 1.00 0.00 H new ATOM 0 HA SER A 44 -13.311 10.474 15.668 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.630 9.341 14.165 1.00 0.00 H new ATOM 0 HB3 SER A 44 -12.954 8.685 13.224 1.00 0.00 H new ATOM 0 HG SER A 44 -13.662 10.969 12.961 1.00 0.00 H new ATOM 632 N SER A 45 -15.931 9.354 15.559 1.00 0.00 N ATOM 633 CA SER A 45 -17.360 9.407 15.271 1.00 0.00 C ATOM 634 C SER A 45 -17.908 10.813 15.498 1.00 0.00 C ATOM 635 O SER A 45 -18.627 11.354 14.659 1.00 0.00 O ATOM 636 CB SER A 45 -18.116 8.405 16.145 1.00 0.00 C ATOM 637 OG SER A 45 -17.914 7.078 15.691 1.00 0.00 O ATOM 0 H SER A 45 -15.703 9.037 16.501 1.00 0.00 H new ATOM 0 HA SER A 45 -17.504 9.144 14.223 1.00 0.00 H new ATOM 0 HB2 SER A 45 -17.781 8.494 17.178 1.00 0.00 H new ATOM 0 HB3 SER A 45 -19.181 8.638 16.134 1.00 0.00 H new ATOM 0 HG SER A 45 -17.025 6.770 15.966 1.00 0.00 H new ATOM 643 N GLY A 46 -17.561 11.399 16.640 1.00 0.00 N ATOM 644 CA GLY A 46 -18.026 12.736 16.958 1.00 0.00 C ATOM 645 C GLY A 46 -19.242 12.727 17.864 1.00 0.00 C ATOM 646 O GLY A 46 -19.192 13.321 18.940 1.00 0.00 O ATOM 0 H GLY A 46 -16.966 10.972 17.350 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -17.222 13.292 17.440 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -18.269 13.262 16.035 1.00 0.00 H new TER 650 GLY A 46 HETATM 651 ZN ZN A 201 -6.149 5.353 3.846 1.00 0.00 ZN