USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 330 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 44 SER OG : rot 180:sc= -0.023 USER MOD Set 1.2: A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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= -0.0201 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -15:sc= -1.34! USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0608 K(o=-0.061,f=-0.92) USER MOD Single : A 27 HIS : no HD1:sc= -0.185 X(o=-0.18,f=-0.03) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.981 F(o=-2.7!,f=-0.98) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 19:sc= 0.494 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -28.474 16.054 8.107 1.00 0.00 N ATOM 2 CA GLY A 1 -27.327 15.484 8.789 1.00 0.00 C ATOM 3 C GLY A 1 -26.097 15.426 7.905 1.00 0.00 C ATOM 4 O GLY A 1 -25.886 14.448 7.187 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.289 16.072 8.753 1.00 0.00 H new ATOM 0 H2 GLY A 1 -28.251 17.024 7.804 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.705 15.476 7.274 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -27.105 16.076 9.677 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.574 14.478 9.130 1.00 0.00 H new ATOM 8 N SER A 2 -25.284 16.476 7.955 1.00 0.00 N ATOM 9 CA SER A 2 -24.071 16.543 7.148 1.00 0.00 C ATOM 10 C SER A 2 -23.046 15.517 7.622 1.00 0.00 C ATOM 11 O SER A 2 -23.028 15.136 8.792 1.00 0.00 O ATOM 12 CB SER A 2 -23.469 17.948 7.210 1.00 0.00 C ATOM 13 OG SER A 2 -23.993 18.773 6.183 1.00 0.00 O ATOM 0 H SER A 2 -25.443 17.292 8.546 1.00 0.00 H new ATOM 0 HA SER A 2 -24.338 16.315 6.116 1.00 0.00 H new ATOM 0 HB2 SER A 2 -23.679 18.394 8.182 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.385 17.887 7.114 1.00 0.00 H new ATOM 0 HG SER A 2 -23.594 19.666 6.245 1.00 0.00 H new ATOM 19 N SER A 3 -22.194 15.073 6.703 1.00 0.00 N ATOM 20 CA SER A 3 -21.168 14.089 7.024 1.00 0.00 C ATOM 21 C SER A 3 -20.301 14.566 8.186 1.00 0.00 C ATOM 22 O SER A 3 -20.246 13.929 9.237 1.00 0.00 O ATOM 23 CB SER A 3 -20.293 13.815 5.799 1.00 0.00 C ATOM 24 OG SER A 3 -21.015 13.110 4.804 1.00 0.00 O ATOM 0 H SER A 3 -22.195 15.380 5.730 1.00 0.00 H new ATOM 0 HA SER A 3 -21.666 13.166 7.320 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.929 14.758 5.390 1.00 0.00 H new ATOM 0 HB3 SER A 3 -19.417 13.237 6.095 1.00 0.00 H new ATOM 0 HG SER A 3 -20.434 12.949 4.031 1.00 0.00 H new ATOM 30 N GLY A 4 -19.625 15.694 7.987 1.00 0.00 N ATOM 31 CA GLY A 4 -18.770 16.238 9.025 1.00 0.00 C ATOM 32 C GLY A 4 -17.344 16.441 8.555 1.00 0.00 C ATOM 33 O GLY A 4 -16.954 15.941 7.499 1.00 0.00 O ATOM 0 H GLY A 4 -19.655 16.240 7.126 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.177 17.191 9.364 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.774 15.566 9.884 1.00 0.00 H new ATOM 37 N SER A 5 -16.562 17.178 9.338 1.00 0.00 N ATOM 38 CA SER A 5 -15.172 17.450 8.993 1.00 0.00 C ATOM 39 C SER A 5 -14.364 16.157 8.932 1.00 0.00 C ATOM 40 O SER A 5 -14.557 15.253 9.744 1.00 0.00 O ATOM 41 CB SER A 5 -14.549 18.407 10.011 1.00 0.00 C ATOM 42 OG SER A 5 -13.172 18.609 9.746 1.00 0.00 O ATOM 0 H SER A 5 -16.868 17.597 10.216 1.00 0.00 H new ATOM 0 HA SER A 5 -15.153 17.917 8.008 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.072 19.363 9.983 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.674 18.005 11.016 1.00 0.00 H new ATOM 0 HG SER A 5 -12.798 19.226 10.410 1.00 0.00 H new ATOM 48 N SER A 6 -13.459 16.078 7.962 1.00 0.00 N ATOM 49 CA SER A 6 -12.623 14.895 7.791 1.00 0.00 C ATOM 50 C SER A 6 -11.144 15.254 7.901 1.00 0.00 C ATOM 51 O SER A 6 -10.407 14.661 8.687 1.00 0.00 O ATOM 52 CB SER A 6 -12.901 14.240 6.437 1.00 0.00 C ATOM 53 OG SER A 6 -12.809 15.184 5.384 1.00 0.00 O ATOM 0 H SER A 6 -13.286 16.819 7.283 1.00 0.00 H new ATOM 0 HA SER A 6 -12.868 14.190 8.585 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.190 13.432 6.268 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.895 13.793 6.443 1.00 0.00 H new ATOM 0 HG SER A 6 -12.989 14.739 4.529 1.00 0.00 H new ATOM 59 N GLY A 7 -10.718 16.230 7.105 1.00 0.00 N ATOM 60 CA GLY A 7 -9.330 16.652 7.127 1.00 0.00 C ATOM 61 C GLY A 7 -8.687 16.604 5.755 1.00 0.00 C ATOM 62 O GLY A 7 -8.332 15.532 5.266 1.00 0.00 O ATOM 0 H GLY A 7 -11.309 16.736 6.446 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.268 17.668 7.518 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.770 16.013 7.810 1.00 0.00 H new ATOM 66 N SER A 8 -8.538 17.769 5.132 1.00 0.00 N ATOM 67 CA SER A 8 -7.939 17.855 3.806 1.00 0.00 C ATOM 68 C SER A 8 -6.437 17.592 3.870 1.00 0.00 C ATOM 69 O SER A 8 -5.852 17.529 4.950 1.00 0.00 O ATOM 70 CB SER A 8 -8.202 19.231 3.192 1.00 0.00 C ATOM 71 OG SER A 8 -9.518 19.316 2.674 1.00 0.00 O ATOM 0 H SER A 8 -8.824 18.666 5.525 1.00 0.00 H new ATOM 0 HA SER A 8 -8.397 17.092 3.177 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.054 20.003 3.947 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.482 19.421 2.396 1.00 0.00 H new ATOM 0 HG SER A 8 -9.661 20.206 2.289 1.00 0.00 H new ATOM 77 N GLY A 9 -5.819 17.440 2.702 1.00 0.00 N ATOM 78 CA GLY A 9 -4.391 17.186 2.647 1.00 0.00 C ATOM 79 C GLY A 9 -4.027 16.150 1.602 1.00 0.00 C ATOM 80 O GLY A 9 -4.860 15.333 1.209 1.00 0.00 O ATOM 0 H GLY A 9 -6.281 17.488 1.794 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.867 18.117 2.429 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.047 16.848 3.625 1.00 0.00 H new ATOM 84 N LYS A 10 -2.779 16.184 1.147 1.00 0.00 N ATOM 85 CA LYS A 10 -2.305 15.242 0.140 1.00 0.00 C ATOM 86 C LYS A 10 -1.654 14.028 0.795 1.00 0.00 C ATOM 87 O LYS A 10 -0.446 14.011 1.033 1.00 0.00 O ATOM 88 CB LYS A 10 -1.307 15.926 -0.798 1.00 0.00 C ATOM 89 CG LYS A 10 -1.965 16.706 -1.922 1.00 0.00 C ATOM 90 CD LYS A 10 -1.056 16.810 -3.135 1.00 0.00 C ATOM 91 CE LYS A 10 -1.115 15.552 -3.987 1.00 0.00 C ATOM 92 NZ LYS A 10 -2.198 15.622 -5.006 1.00 0.00 N ATOM 0 H LYS A 10 -2.077 16.854 1.460 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.164 14.903 -0.439 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.680 16.602 -0.217 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.649 15.171 -1.228 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.898 16.219 -2.206 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.221 17.706 -1.571 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.347 17.671 -3.736 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.030 16.981 -2.808 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.157 15.406 -4.485 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.276 14.686 -3.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.205 14.746 -5.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.116 15.736 -4.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.031 16.433 -5.635 1.00 0.00 H new ATOM 106 N LYS A 11 -2.461 13.013 1.083 1.00 0.00 N ATOM 107 CA LYS A 11 -1.964 11.793 1.708 1.00 0.00 C ATOM 108 C LYS A 11 -1.124 10.982 0.726 1.00 0.00 C ATOM 109 O LYS A 11 -1.400 10.935 -0.473 1.00 0.00 O ATOM 110 CB LYS A 11 -3.131 10.945 2.218 1.00 0.00 C ATOM 111 CG LYS A 11 -4.031 11.676 3.199 1.00 0.00 C ATOM 112 CD LYS A 11 -5.239 10.837 3.580 1.00 0.00 C ATOM 113 CE LYS A 11 -6.430 11.708 3.949 1.00 0.00 C ATOM 114 NZ LYS A 11 -7.659 10.900 4.178 1.00 0.00 N ATOM 0 H LYS A 11 -3.463 13.011 0.893 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.333 12.077 2.551 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.727 10.614 1.368 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.736 10.050 2.698 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.465 11.928 4.096 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.364 12.616 2.758 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.507 10.185 2.748 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.984 10.192 4.421 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.198 12.278 4.848 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.613 12.429 3.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.448 11.531 4.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.896 10.375 3.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.494 10.229 4.955 1.00 0.00 H new ATOM 128 N PRO A 12 -0.074 10.327 1.244 1.00 0.00 N ATOM 129 CA PRO A 12 0.826 9.505 0.430 1.00 0.00 C ATOM 130 C PRO A 12 0.153 8.231 -0.071 1.00 0.00 C ATOM 131 O PRO A 12 -0.458 8.219 -1.139 1.00 0.00 O ATOM 132 CB PRO A 12 1.965 9.165 1.395 1.00 0.00 C ATOM 133 CG PRO A 12 1.353 9.255 2.750 1.00 0.00 C ATOM 134 CD PRO A 12 0.314 10.339 2.664 1.00 0.00 C ATOM 0 HA PRO A 12 1.153 10.026 -0.470 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.360 8.167 1.205 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.796 9.863 1.289 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.903 8.305 3.039 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.105 9.494 3.503 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.536 10.134 3.315 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.717 11.307 2.962 1.00 0.00 H new ATOM 142 N TYR A 13 0.270 7.161 0.708 1.00 0.00 N ATOM 143 CA TYR A 13 -0.326 5.882 0.342 1.00 0.00 C ATOM 144 C TYR A 13 -1.489 5.537 1.267 1.00 0.00 C ATOM 145 O TYR A 13 -1.800 6.284 2.195 1.00 0.00 O ATOM 146 CB TYR A 13 0.727 4.773 0.394 1.00 0.00 C ATOM 147 CG TYR A 13 1.900 5.007 -0.531 1.00 0.00 C ATOM 148 CD1 TYR A 13 2.967 5.807 -0.143 1.00 0.00 C ATOM 149 CD2 TYR A 13 1.941 4.428 -1.794 1.00 0.00 C ATOM 150 CE1 TYR A 13 4.040 6.025 -0.985 1.00 0.00 C ATOM 151 CE2 TYR A 13 3.011 4.639 -2.642 1.00 0.00 C ATOM 152 CZ TYR A 13 4.058 5.439 -2.233 1.00 0.00 C ATOM 153 OH TYR A 13 5.125 5.652 -3.074 1.00 0.00 O ATOM 0 H TYR A 13 0.772 7.154 1.596 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.708 5.966 -0.675 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.094 4.680 1.416 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.256 3.824 0.137 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.958 6.267 0.834 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.122 3.802 -2.118 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.861 6.651 -0.667 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.028 4.180 -3.620 1.00 0.00 H new ATOM 0 HH TYR A 13 5.652 6.411 -2.748 1.00 0.00 H new ATOM 163 N GLU A 14 -2.127 4.401 1.007 1.00 0.00 N ATOM 164 CA GLU A 14 -3.257 3.957 1.816 1.00 0.00 C ATOM 165 C GLU A 14 -3.398 2.439 1.766 1.00 0.00 C ATOM 166 O GLU A 14 -3.587 1.855 0.698 1.00 0.00 O ATOM 167 CB GLU A 14 -4.550 4.617 1.331 1.00 0.00 C ATOM 168 CG GLU A 14 -5.760 4.282 2.186 1.00 0.00 C ATOM 169 CD GLU A 14 -6.904 5.257 1.984 1.00 0.00 C ATOM 170 OE1 GLU A 14 -7.742 5.011 1.091 1.00 0.00 O ATOM 171 OE2 GLU A 14 -6.962 6.266 2.717 1.00 0.00 O ATOM 0 H GLU A 14 -1.881 3.771 0.243 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.071 4.253 2.848 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.413 5.698 1.317 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.744 4.307 0.304 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.100 3.274 1.949 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.469 4.281 3.236 1.00 0.00 H new ATOM 178 N CYS A 15 -3.304 1.804 2.930 1.00 0.00 N ATOM 179 CA CYS A 15 -3.420 0.353 3.022 1.00 0.00 C ATOM 180 C CYS A 15 -4.825 -0.105 2.641 1.00 0.00 C ATOM 181 O CYS A 15 -5.685 0.708 2.303 1.00 0.00 O ATOM 182 CB CYS A 15 -3.084 -0.117 4.438 1.00 0.00 C ATOM 183 SG CYS A 15 -2.365 -1.789 4.515 1.00 0.00 S ATOM 0 H CYS A 15 -3.148 2.272 3.823 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.711 -0.089 2.322 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.385 0.589 4.887 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.991 -0.095 5.042 1.00 0.00 H new ATOM 188 N LYS A 16 -5.050 -1.413 2.700 1.00 0.00 N ATOM 189 CA LYS A 16 -6.350 -1.982 2.363 1.00 0.00 C ATOM 190 C LYS A 16 -6.994 -2.629 3.585 1.00 0.00 C ATOM 191 O LYS A 16 -8.218 -2.704 3.686 1.00 0.00 O ATOM 192 CB LYS A 16 -6.203 -3.015 1.244 1.00 0.00 C ATOM 193 CG LYS A 16 -7.523 -3.625 0.802 1.00 0.00 C ATOM 194 CD LYS A 16 -7.307 -4.862 -0.054 1.00 0.00 C ATOM 195 CE LYS A 16 -8.481 -5.105 -0.989 1.00 0.00 C ATOM 196 NZ LYS A 16 -8.074 -5.858 -2.207 1.00 0.00 N ATOM 0 H LYS A 16 -4.349 -2.100 2.978 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.995 -1.173 2.020 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.725 -2.543 0.386 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.539 -3.811 1.581 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.115 -3.887 1.679 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.095 -2.887 0.239 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.394 -4.747 -0.638 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.167 -5.731 0.589 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.257 -5.660 -0.461 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.916 -4.149 -1.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.903 -6.003 -2.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.352 -5.317 -2.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.682 -6.781 -1.930 1.00 0.00 H new ATOM 210 N GLU A 17 -6.161 -3.093 4.511 1.00 0.00 N ATOM 211 CA GLU A 17 -6.650 -3.733 5.727 1.00 0.00 C ATOM 212 C GLU A 17 -6.761 -2.724 6.866 1.00 0.00 C ATOM 213 O GLU A 17 -7.852 -2.461 7.374 1.00 0.00 O ATOM 214 CB GLU A 17 -5.723 -4.880 6.135 1.00 0.00 C ATOM 215 CG GLU A 17 -5.963 -5.382 7.549 1.00 0.00 C ATOM 216 CD GLU A 17 -5.122 -6.598 7.887 1.00 0.00 C ATOM 217 OE1 GLU A 17 -4.895 -7.431 6.984 1.00 0.00 O ATOM 218 OE2 GLU A 17 -4.691 -6.717 9.052 1.00 0.00 O ATOM 0 H GLU A 17 -5.145 -3.038 4.443 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.643 -4.134 5.522 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.854 -5.707 5.438 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.688 -4.549 6.047 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.741 -4.583 8.257 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.018 -5.630 7.668 1.00 0.00 H new ATOM 225 N CYS A 18 -5.625 -2.161 7.263 1.00 0.00 N ATOM 226 CA CYS A 18 -5.592 -1.181 8.342 1.00 0.00 C ATOM 227 C CYS A 18 -5.941 0.211 7.824 1.00 0.00 C ATOM 228 O CYS A 18 -6.133 1.144 8.603 1.00 0.00 O ATOM 229 CB CYS A 18 -4.210 -1.161 8.998 1.00 0.00 C ATOM 230 SG CYS A 18 -2.865 -0.642 7.884 1.00 0.00 S ATOM 0 H CYS A 18 -4.714 -2.367 6.853 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.336 -1.470 9.085 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.237 -0.489 9.856 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.987 -2.157 9.380 1.00 0.00 H new ATOM 235 N ARG A 19 -6.023 0.342 6.504 1.00 0.00 N ATOM 236 CA ARG A 19 -6.348 1.619 5.881 1.00 0.00 C ATOM 237 C ARG A 19 -5.492 2.741 6.462 1.00 0.00 C ATOM 238 O ARG A 19 -6.000 3.807 6.812 1.00 0.00 O ATOM 239 CB ARG A 19 -7.831 1.942 6.075 1.00 0.00 C ATOM 240 CG ARG A 19 -8.758 0.801 5.687 1.00 0.00 C ATOM 241 CD ARG A 19 -8.973 0.745 4.183 1.00 0.00 C ATOM 242 NE ARG A 19 -10.014 1.671 3.744 1.00 0.00 N ATOM 243 CZ ARG A 19 -11.311 1.385 3.771 1.00 0.00 C ATOM 244 NH1 ARG A 19 -11.724 0.205 4.214 1.00 0.00 N ATOM 245 NH2 ARG A 19 -12.198 2.279 3.354 1.00 0.00 N ATOM 0 H ARG A 19 -5.869 -0.421 5.845 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.137 1.539 4.815 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.004 2.201 7.120 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.083 2.822 5.483 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.337 -0.144 6.031 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.718 0.924 6.189 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.039 0.982 3.674 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.245 -0.270 3.893 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.729 2.587 3.398 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.045 -0.485 4.535 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.720 -0.012 4.234 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.884 3.187 3.012 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.194 2.058 3.375 1.00 0.00 H new ATOM 259 N LYS A 20 -4.191 2.493 6.563 1.00 0.00 N ATOM 260 CA LYS A 20 -3.263 3.481 7.101 1.00 0.00 C ATOM 261 C LYS A 20 -2.375 4.050 5.999 1.00 0.00 C ATOM 262 O LYS A 20 -2.114 3.389 4.994 1.00 0.00 O ATOM 263 CB LYS A 20 -2.397 2.855 8.196 1.00 0.00 C ATOM 264 CG LYS A 20 -3.163 2.533 9.468 1.00 0.00 C ATOM 265 CD LYS A 20 -2.309 1.749 10.450 1.00 0.00 C ATOM 266 CE LYS A 20 -3.095 1.376 11.698 1.00 0.00 C ATOM 267 NZ LYS A 20 -2.532 0.171 12.368 1.00 0.00 N ATOM 0 H LYS A 20 -3.755 1.616 6.279 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.847 4.295 7.530 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.946 1.940 7.812 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.581 3.536 8.436 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.499 3.458 9.935 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.055 1.958 9.221 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.937 0.844 9.969 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.438 2.342 10.731 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.090 2.214 12.394 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.135 1.190 11.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.095 -0.051 13.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.560 -0.636 11.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.547 0.357 12.647 1.00 0.00 H new ATOM 281 N THR A 21 -1.911 5.281 6.195 1.00 0.00 N ATOM 282 CA THR A 21 -1.052 5.938 5.218 1.00 0.00 C ATOM 283 C THR A 21 0.420 5.755 5.570 1.00 0.00 C ATOM 284 O THR A 21 0.757 5.344 6.680 1.00 0.00 O ATOM 285 CB THR A 21 -1.362 7.444 5.121 1.00 0.00 C ATOM 286 OG1 THR A 21 -1.078 8.084 6.370 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.819 7.673 4.747 1.00 0.00 C ATOM 0 H THR A 21 -2.116 5.842 7.022 1.00 0.00 H new ATOM 0 HA THR A 21 -1.253 5.470 4.254 1.00 0.00 H new ATOM 0 HB THR A 21 -0.732 7.873 4.342 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.276 9.041 6.300 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.015 8.743 4.684 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.024 7.210 3.782 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.463 7.230 5.506 1.00 0.00 H new ATOM 295 N PHE A 22 1.294 6.064 4.617 1.00 0.00 N ATOM 296 CA PHE A 22 2.731 5.934 4.827 1.00 0.00 C ATOM 297 C PHE A 22 3.486 7.069 4.142 1.00 0.00 C ATOM 298 O PHE A 22 3.412 7.231 2.924 1.00 0.00 O ATOM 299 CB PHE A 22 3.225 4.586 4.297 1.00 0.00 C ATOM 300 CG PHE A 22 2.609 3.406 4.993 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.275 3.087 4.795 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.364 2.616 5.845 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.705 2.001 5.434 1.00 0.00 C ATOM 304 CE2 PHE A 22 2.800 1.530 6.487 1.00 0.00 C ATOM 305 CZ PHE A 22 1.469 1.222 6.282 1.00 0.00 C ATOM 0 H PHE A 22 1.032 6.406 3.692 1.00 0.00 H new ATOM 0 HA PHE A 22 2.923 5.988 5.899 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.008 4.522 3.231 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.308 4.537 4.406 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.674 3.693 4.134 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.405 2.852 6.009 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.335 1.762 5.271 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.399 0.922 7.149 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.026 0.374 6.783 1.00 0.00 H new ATOM 315 N ILE A 23 4.209 7.853 4.934 1.00 0.00 N ATOM 316 CA ILE A 23 4.978 8.973 4.405 1.00 0.00 C ATOM 317 C ILE A 23 5.951 8.511 3.327 1.00 0.00 C ATOM 318 O ILE A 23 6.160 9.201 2.329 1.00 0.00 O ATOM 319 CB ILE A 23 5.764 9.691 5.518 1.00 0.00 C ATOM 320 CG1 ILE A 23 4.818 10.137 6.635 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.518 10.884 4.948 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.477 10.199 7.995 1.00 0.00 C ATOM 0 H ILE A 23 4.279 7.734 5.945 1.00 0.00 H new ATOM 0 HA ILE A 23 4.262 9.670 3.969 1.00 0.00 H new ATOM 0 HB ILE A 23 6.489 8.994 5.938 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.417 11.120 6.389 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.973 9.450 6.681 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.069 11.382 5.746 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.216 10.542 4.184 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.810 11.584 4.505 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.748 10.522 8.738 1.00 0.00 H new ATOM 0 HD12 ILE A 23 5.854 9.212 8.262 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.305 10.908 7.966 1.00 0.00 H new ATOM 334 N GLN A 24 6.542 7.339 3.534 1.00 0.00 N ATOM 335 CA GLN A 24 7.494 6.784 2.578 1.00 0.00 C ATOM 336 C GLN A 24 6.980 5.470 1.999 1.00 0.00 C ATOM 337 O GLN A 24 6.156 4.791 2.612 1.00 0.00 O ATOM 338 CB GLN A 24 8.852 6.564 3.247 1.00 0.00 C ATOM 339 CG GLN A 24 9.742 7.796 3.236 1.00 0.00 C ATOM 340 CD GLN A 24 10.851 7.724 4.267 1.00 0.00 C ATOM 341 OE1 GLN A 24 10.653 7.222 5.374 1.00 0.00 O ATOM 342 NE2 GLN A 24 12.026 8.226 3.909 1.00 0.00 N ATOM 0 H GLN A 24 6.379 6.755 4.354 1.00 0.00 H new ATOM 0 HA GLN A 24 7.610 7.498 1.763 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.693 6.250 4.279 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.369 5.748 2.742 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.180 7.914 2.245 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.134 8.681 3.424 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.146 8.633 2.981 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.810 8.205 4.562 1.00 0.00 H new ATOM 351 N ILE A 25 7.471 5.118 0.816 1.00 0.00 N ATOM 352 CA ILE A 25 7.062 3.885 0.155 1.00 0.00 C ATOM 353 C ILE A 25 7.711 2.669 0.808 1.00 0.00 C ATOM 354 O ILE A 25 7.086 1.619 0.948 1.00 0.00 O ATOM 355 CB ILE A 25 7.422 3.902 -1.342 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.921 2.627 -2.024 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.925 4.051 -1.524 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.459 2.681 -2.407 1.00 0.00 C ATOM 0 H ILE A 25 8.153 5.669 0.295 1.00 0.00 H new ATOM 0 HA ILE A 25 5.979 3.816 0.259 1.00 0.00 H new ATOM 0 HB ILE A 25 6.933 4.757 -1.808 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.516 2.446 -2.919 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.082 1.780 -1.357 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.163 4.061 -2.588 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.256 4.985 -1.069 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.434 3.214 -1.046 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.173 1.744 -2.885 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.854 2.831 -1.513 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.295 3.507 -3.099 1.00 0.00 H new ATOM 370 N GLY A 26 8.970 2.821 1.210 1.00 0.00 N ATOM 371 CA GLY A 26 9.682 1.729 1.846 1.00 0.00 C ATOM 372 C GLY A 26 8.928 1.156 3.029 1.00 0.00 C ATOM 373 O GLY A 26 8.640 -0.041 3.071 1.00 0.00 O ATOM 0 H GLY A 26 9.509 3.681 1.106 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.859 0.940 1.115 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.659 2.081 2.178 1.00 0.00 H new ATOM 377 N HIS A 27 8.609 2.011 3.996 1.00 0.00 N ATOM 378 CA HIS A 27 7.885 1.582 5.187 1.00 0.00 C ATOM 379 C HIS A 27 6.666 0.745 4.810 1.00 0.00 C ATOM 380 O HIS A 27 6.328 -0.222 5.495 1.00 0.00 O ATOM 381 CB HIS A 27 7.450 2.796 6.010 1.00 0.00 C ATOM 382 CG HIS A 27 8.514 3.307 6.931 1.00 0.00 C ATOM 383 ND1 HIS A 27 8.579 4.619 7.351 1.00 0.00 N ATOM 384 CD2 HIS A 27 9.558 2.674 7.516 1.00 0.00 C ATOM 385 CE1 HIS A 27 9.618 4.771 8.153 1.00 0.00 C ATOM 386 NE2 HIS A 27 10.228 3.606 8.270 1.00 0.00 N ATOM 0 H HIS A 27 8.840 3.004 3.978 1.00 0.00 H new ATOM 0 HA HIS A 27 8.555 0.966 5.787 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.152 3.596 5.332 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.570 2.531 6.596 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.816 1.631 7.410 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.917 5.692 8.632 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.062 3.427 8.830 1.00 0.00 H new ATOM 394 N LEU A 28 6.010 1.123 3.719 1.00 0.00 N ATOM 395 CA LEU A 28 4.828 0.407 3.251 1.00 0.00 C ATOM 396 C LEU A 28 5.213 -0.924 2.615 1.00 0.00 C ATOM 397 O LEU A 28 4.609 -1.957 2.899 1.00 0.00 O ATOM 398 CB LEU A 28 4.055 1.262 2.244 1.00 0.00 C ATOM 399 CG LEU A 28 2.788 0.634 1.664 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.771 0.369 2.763 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.192 1.531 0.589 1.00 0.00 C ATOM 0 H LEU A 28 6.276 1.921 3.142 1.00 0.00 H new ATOM 0 HA LEU A 28 4.191 0.206 4.112 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.783 2.200 2.728 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.724 1.510 1.420 1.00 0.00 H new ATOM 0 HG LEU A 28 3.055 -0.319 1.207 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.876 -0.078 2.330 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.199 -0.313 3.498 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.508 1.308 3.250 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.291 1.068 0.187 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.941 2.499 1.021 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.917 1.669 -0.213 1.00 0.00 H new ATOM 413 N ASN A 29 6.226 -0.892 1.755 1.00 0.00 N ATOM 414 CA ASN A 29 6.694 -2.097 1.079 1.00 0.00 C ATOM 415 C ASN A 29 6.720 -3.283 2.039 1.00 0.00 C ATOM 416 O ASN A 29 6.126 -4.326 1.768 1.00 0.00 O ATOM 417 CB ASN A 29 8.089 -1.869 0.493 1.00 0.00 C ATOM 418 CG ASN A 29 8.040 -1.319 -0.919 1.00 0.00 C ATOM 419 OD1 ASN A 29 8.349 -0.036 -1.065 1.00 0.00 O flip ATOM 420 ND2 ASN A 29 7.727 -2.039 -1.867 1.00 0.00 N flip ATOM 0 H ASN A 29 6.739 -0.045 1.510 1.00 0.00 H new ATOM 0 HA ASN A 29 6.000 -2.323 0.269 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.639 -1.177 1.131 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.639 -2.810 0.495 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.497 -3.020 -1.708 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.698 -1.655 -2.811 1.00 0.00 H new ATOM 427 N GLN A 30 7.413 -3.114 3.161 1.00 0.00 N ATOM 428 CA GLN A 30 7.517 -4.170 4.160 1.00 0.00 C ATOM 429 C GLN A 30 6.197 -4.347 4.904 1.00 0.00 C ATOM 430 O GLN A 30 5.742 -5.470 5.123 1.00 0.00 O ATOM 431 CB GLN A 30 8.637 -3.854 5.153 1.00 0.00 C ATOM 432 CG GLN A 30 9.185 -5.081 5.863 1.00 0.00 C ATOM 433 CD GLN A 30 9.994 -4.729 7.096 1.00 0.00 C ATOM 434 OE1 GLN A 30 11.219 -4.850 7.104 1.00 0.00 O ATOM 435 NE2 GLN A 30 9.310 -4.291 8.147 1.00 0.00 N ATOM 0 H GLN A 30 7.910 -2.256 3.400 1.00 0.00 H new ATOM 0 HA GLN A 30 7.751 -5.101 3.644 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.450 -3.357 4.624 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.264 -3.150 5.897 1.00 0.00 H new ATOM 0 HG2 GLN A 30 8.358 -5.730 6.149 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.810 -5.647 5.172 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.295 -4.206 8.096 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.800 -4.039 9.005 1.00 0.00 H new ATOM 444 N HIS A 31 5.587 -3.231 5.291 1.00 0.00 N ATOM 445 CA HIS A 31 4.319 -3.264 6.011 1.00 0.00 C ATOM 446 C HIS A 31 3.357 -4.261 5.373 1.00 0.00 C ATOM 447 O HIS A 31 2.830 -5.148 6.044 1.00 0.00 O ATOM 448 CB HIS A 31 3.687 -1.872 6.035 1.00 0.00 C ATOM 449 CG HIS A 31 2.307 -1.851 6.618 1.00 0.00 C ATOM 450 ND1 HIS A 31 2.061 -1.690 7.965 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.095 -1.970 6.028 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.758 -1.713 8.179 1.00 0.00 C ATOM 453 NE2 HIS A 31 0.149 -1.881 7.019 1.00 0.00 N ATOM 0 H HIS A 31 5.950 -2.294 5.118 1.00 0.00 H new ATOM 0 HA HIS A 31 4.518 -3.583 7.034 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.326 -1.202 6.610 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.649 -1.482 5.018 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.774 -1.572 8.684 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.907 -2.109 4.974 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.273 -1.612 9.139 1.00 0.00 H new ATOM 461 N LYS A 32 3.133 -4.110 4.072 1.00 0.00 N ATOM 462 CA LYS A 32 2.236 -4.997 3.341 1.00 0.00 C ATOM 463 C LYS A 32 2.484 -6.454 3.719 1.00 0.00 C ATOM 464 O LYS A 32 1.564 -7.272 3.713 1.00 0.00 O ATOM 465 CB LYS A 32 2.418 -4.812 1.833 1.00 0.00 C ATOM 466 CG LYS A 32 1.785 -3.540 1.296 1.00 0.00 C ATOM 467 CD LYS A 32 2.524 -3.023 0.073 1.00 0.00 C ATOM 468 CE LYS A 32 1.966 -3.619 -1.210 1.00 0.00 C ATOM 469 NZ LYS A 32 2.329 -2.807 -2.404 1.00 0.00 N ATOM 0 H LYS A 32 3.561 -3.381 3.502 1.00 0.00 H new ATOM 0 HA LYS A 32 1.212 -4.739 3.611 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.483 -4.803 1.602 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.987 -5.669 1.316 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.743 -3.731 1.039 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.786 -2.776 2.073 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.448 -1.936 0.033 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.583 -3.266 0.157 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.344 -4.634 -1.333 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.881 -3.690 -1.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.930 -3.247 -3.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.947 -1.845 -2.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.364 -2.761 -2.491 1.00 0.00 H new ATOM 483 N ARG A 33 3.732 -6.770 4.048 1.00 0.00 N ATOM 484 CA ARG A 33 4.100 -8.129 4.429 1.00 0.00 C ATOM 485 C ARG A 33 3.488 -8.501 5.777 1.00 0.00 C ATOM 486 O ARG A 33 2.991 -9.612 5.959 1.00 0.00 O ATOM 487 CB ARG A 33 5.622 -8.268 4.493 1.00 0.00 C ATOM 488 CG ARG A 33 6.338 -7.685 3.285 1.00 0.00 C ATOM 489 CD ARG A 33 6.495 -8.717 2.179 1.00 0.00 C ATOM 490 NE ARG A 33 7.295 -9.861 2.607 1.00 0.00 N ATOM 491 CZ ARG A 33 7.886 -10.701 1.764 1.00 0.00 C ATOM 492 NH1 ARG A 33 7.767 -10.526 0.456 1.00 0.00 N ATOM 493 NH2 ARG A 33 8.598 -11.719 2.231 1.00 0.00 N ATOM 0 H ARG A 33 4.505 -6.105 4.059 1.00 0.00 H new ATOM 0 HA ARG A 33 3.710 -8.810 3.672 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.986 -7.774 5.394 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.879 -9.324 4.582 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.779 -6.828 2.908 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.320 -7.319 3.584 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.511 -9.061 1.862 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.964 -8.251 1.312 1.00 0.00 H new ATOM 0 HE ARG A 33 7.406 -10.024 3.608 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.221 -9.745 0.094 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.222 -11.173 -0.189 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.692 -11.857 3.237 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.052 -12.364 1.584 1.00 0.00 H new ATOM 507 N VAL A 34 3.529 -7.563 6.718 1.00 0.00 N ATOM 508 CA VAL A 34 2.978 -7.791 8.049 1.00 0.00 C ATOM 509 C VAL A 34 1.565 -8.357 7.969 1.00 0.00 C ATOM 510 O VAL A 34 1.158 -9.163 8.807 1.00 0.00 O ATOM 511 CB VAL A 34 2.953 -6.493 8.876 1.00 0.00 C ATOM 512 CG1 VAL A 34 2.364 -6.749 10.255 1.00 0.00 C ATOM 513 CG2 VAL A 34 4.351 -5.904 8.986 1.00 0.00 C ATOM 0 H VAL A 34 3.938 -6.638 6.583 1.00 0.00 H new ATOM 0 HA VAL A 34 3.629 -8.514 8.541 1.00 0.00 H new ATOM 0 HB VAL A 34 2.318 -5.770 8.364 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.355 -5.820 10.825 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.345 -7.122 10.152 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.970 -7.489 10.778 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.314 -4.987 9.574 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.011 -6.622 9.474 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.731 -5.681 7.989 1.00 0.00 H new ATOM 523 N HIS A 35 0.819 -7.931 6.954 1.00 0.00 N ATOM 524 CA HIS A 35 -0.550 -8.397 6.763 1.00 0.00 C ATOM 525 C HIS A 35 -0.570 -9.764 6.086 1.00 0.00 C ATOM 526 O HIS A 35 -1.190 -9.940 5.037 1.00 0.00 O ATOM 527 CB HIS A 35 -1.342 -7.390 5.928 1.00 0.00 C ATOM 528 CG HIS A 35 -1.717 -6.150 6.681 1.00 0.00 C ATOM 529 ND1 HIS A 35 -2.157 -6.168 7.988 1.00 0.00 N ATOM 530 CD2 HIS A 35 -1.714 -4.850 6.305 1.00 0.00 C ATOM 531 CE1 HIS A 35 -2.410 -4.933 8.382 1.00 0.00 C ATOM 532 NE2 HIS A 35 -2.149 -4.114 7.379 1.00 0.00 N ATOM 0 H HIS A 35 1.139 -7.264 6.252 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.016 -8.491 7.744 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.752 -7.111 5.055 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.249 -7.870 5.560 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.269 -7.004 8.561 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.423 -4.463 5.339 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.769 -4.642 9.358 1.00 0.00 H new ATOM 540 N THR A 36 0.114 -10.729 6.693 1.00 0.00 N ATOM 541 CA THR A 36 0.177 -12.079 6.148 1.00 0.00 C ATOM 542 C THR A 36 0.342 -12.054 4.633 1.00 0.00 C ATOM 543 O THR A 36 -0.164 -12.926 3.928 1.00 0.00 O ATOM 544 CB THR A 36 -1.086 -12.887 6.501 1.00 0.00 C ATOM 545 OG1 THR A 36 -2.256 -12.174 6.084 1.00 0.00 O ATOM 546 CG2 THR A 36 -1.156 -13.155 7.997 1.00 0.00 C ATOM 0 H THR A 36 0.632 -10.600 7.562 1.00 0.00 H new ATOM 0 HA THR A 36 1.046 -12.560 6.598 1.00 0.00 H new ATOM 0 HB THR A 36 -1.037 -13.842 5.978 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.009 -11.503 5.414 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.056 -13.727 8.222 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.278 -13.723 8.306 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.184 -12.208 8.535 1.00 0.00 H new ATOM 554 N GLY A 37 1.055 -11.047 4.137 1.00 0.00 N ATOM 555 CA GLY A 37 1.275 -10.927 2.707 1.00 0.00 C ATOM 556 C GLY A 37 1.469 -12.272 2.036 1.00 0.00 C ATOM 557 O GLY A 37 0.573 -12.766 1.352 1.00 0.00 O ATOM 0 H GLY A 37 1.484 -10.312 4.700 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.425 -10.417 2.253 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.152 -10.305 2.528 1.00 0.00 H new ATOM 561 N GLU A 38 2.642 -12.866 2.230 1.00 0.00 N ATOM 562 CA GLU A 38 2.950 -14.161 1.635 1.00 0.00 C ATOM 563 C GLU A 38 2.758 -15.285 2.649 1.00 0.00 C ATOM 564 O GLU A 38 2.957 -15.094 3.849 1.00 0.00 O ATOM 565 CB GLU A 38 4.387 -14.176 1.107 1.00 0.00 C ATOM 566 CG GLU A 38 4.641 -15.254 0.067 1.00 0.00 C ATOM 567 CD GLU A 38 4.973 -16.597 0.688 1.00 0.00 C ATOM 568 OE1 GLU A 38 5.852 -16.639 1.575 1.00 0.00 O ATOM 569 OE2 GLU A 38 4.355 -17.605 0.287 1.00 0.00 O ATOM 0 H GLU A 38 3.394 -12.471 2.794 1.00 0.00 H new ATOM 0 HA GLU A 38 2.263 -14.323 0.804 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.616 -13.203 0.673 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.071 -14.321 1.943 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.759 -15.358 -0.565 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.462 -14.944 -0.579 1.00 0.00 H new ATOM 576 N ARG A 39 2.369 -16.457 2.158 1.00 0.00 N ATOM 577 CA ARG A 39 2.147 -17.611 3.020 1.00 0.00 C ATOM 578 C ARG A 39 3.433 -18.008 3.739 1.00 0.00 C ATOM 579 O ARG A 39 4.484 -17.401 3.532 1.00 0.00 O ATOM 580 CB ARG A 39 1.623 -18.793 2.202 1.00 0.00 C ATOM 581 CG ARG A 39 0.239 -18.563 1.617 1.00 0.00 C ATOM 582 CD ARG A 39 -0.814 -18.445 2.708 1.00 0.00 C ATOM 583 NE ARG A 39 -2.128 -18.889 2.250 1.00 0.00 N ATOM 584 CZ ARG A 39 -3.246 -18.720 2.948 1.00 0.00 C ATOM 585 NH1 ARG A 39 -3.208 -18.119 4.130 1.00 0.00 N ATOM 586 NH2 ARG A 39 -4.403 -19.151 2.465 1.00 0.00 N ATOM 0 H ARG A 39 2.201 -16.632 1.167 1.00 0.00 H new ATOM 0 HA ARG A 39 1.402 -17.336 3.767 1.00 0.00 H new ATOM 0 HB2 ARG A 39 2.321 -19.001 1.391 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.598 -19.680 2.836 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.244 -17.655 1.015 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.017 -19.386 0.950 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -0.511 -19.039 3.570 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.877 -17.409 3.041 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.191 -19.354 1.345 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.320 -17.786 4.504 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.067 -17.990 4.664 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.436 -19.613 1.556 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.260 -19.020 3.002 1.00 0.00 H new ATOM 600 N SER A 40 3.341 -19.029 4.585 1.00 0.00 N ATOM 601 CA SER A 40 4.496 -19.504 5.338 1.00 0.00 C ATOM 602 C SER A 40 5.023 -18.415 6.269 1.00 0.00 C ATOM 603 O SER A 40 6.232 -18.231 6.404 1.00 0.00 O ATOM 604 CB SER A 40 5.604 -19.955 4.384 1.00 0.00 C ATOM 605 OG SER A 40 5.431 -21.309 4.005 1.00 0.00 O ATOM 0 H SER A 40 2.479 -19.543 4.766 1.00 0.00 H new ATOM 0 HA SER A 40 4.179 -20.354 5.943 1.00 0.00 H new ATOM 0 HB2 SER A 40 5.603 -19.323 3.496 1.00 0.00 H new ATOM 0 HB3 SER A 40 6.575 -19.830 4.864 1.00 0.00 H new ATOM 0 HG SER A 40 6.151 -21.572 3.394 1.00 0.00 H new ATOM 611 N SER A 41 4.105 -17.697 6.908 1.00 0.00 N ATOM 612 CA SER A 41 4.475 -16.624 7.823 1.00 0.00 C ATOM 613 C SER A 41 4.032 -16.947 9.247 1.00 0.00 C ATOM 614 O SER A 41 2.993 -17.570 9.459 1.00 0.00 O ATOM 615 CB SER A 41 3.852 -15.302 7.371 1.00 0.00 C ATOM 616 OG SER A 41 2.453 -15.294 7.595 1.00 0.00 O ATOM 0 H SER A 41 3.100 -17.839 6.809 1.00 0.00 H new ATOM 0 HA SER A 41 5.561 -16.529 7.811 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.314 -14.475 7.910 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.055 -15.144 6.312 1.00 0.00 H new ATOM 0 HG SER A 41 2.079 -14.438 7.299 1.00 0.00 H new ATOM 622 N GLY A 42 4.830 -16.518 10.220 1.00 0.00 N ATOM 623 CA GLY A 42 4.505 -16.771 11.612 1.00 0.00 C ATOM 624 C GLY A 42 3.301 -15.977 12.079 1.00 0.00 C ATOM 625 O GLY A 42 3.067 -14.850 11.643 1.00 0.00 O ATOM 0 H GLY A 42 5.696 -16.000 10.069 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.310 -17.835 11.749 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.365 -16.521 12.234 1.00 0.00 H new ATOM 629 N PRO A 43 2.513 -16.571 12.987 1.00 0.00 N ATOM 630 CA PRO A 43 1.312 -15.930 13.533 1.00 0.00 C ATOM 631 C PRO A 43 1.647 -14.756 14.447 1.00 0.00 C ATOM 632 O PRO A 43 2.057 -14.946 15.592 1.00 0.00 O ATOM 633 CB PRO A 43 0.641 -17.053 14.328 1.00 0.00 C ATOM 634 CG PRO A 43 1.752 -17.977 14.691 1.00 0.00 C ATOM 635 CD PRO A 43 2.732 -17.914 13.551 1.00 0.00 C ATOM 0 HA PRO A 43 0.682 -15.509 12.749 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.142 -16.666 15.216 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.118 -17.561 13.732 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.222 -17.674 15.627 1.00 0.00 H new ATOM 0 HG3 PRO A 43 1.384 -18.993 14.834 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.758 -18.043 13.896 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.543 -18.695 12.815 1.00 0.00 H new ATOM 643 N SER A 44 1.468 -13.543 13.934 1.00 0.00 N ATOM 644 CA SER A 44 1.754 -12.338 14.703 1.00 0.00 C ATOM 645 C SER A 44 1.305 -11.091 13.947 1.00 0.00 C ATOM 646 O SER A 44 1.106 -11.127 12.733 1.00 0.00 O ATOM 647 CB SER A 44 3.250 -12.249 15.014 1.00 0.00 C ATOM 648 OG SER A 44 3.533 -11.135 15.843 1.00 0.00 O ATOM 0 H SER A 44 1.126 -13.369 12.989 1.00 0.00 H new ATOM 0 HA SER A 44 1.198 -12.394 15.639 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.578 -13.165 15.506 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.814 -12.167 14.085 1.00 0.00 H new ATOM 0 HG SER A 44 4.495 -11.101 16.029 1.00 0.00 H new ATOM 654 N SER A 45 1.148 -9.990 14.675 1.00 0.00 N ATOM 655 CA SER A 45 0.719 -8.732 14.075 1.00 0.00 C ATOM 656 C SER A 45 -0.524 -8.937 13.214 1.00 0.00 C ATOM 657 O SER A 45 -0.629 -8.391 12.117 1.00 0.00 O ATOM 658 CB SER A 45 1.846 -8.135 13.230 1.00 0.00 C ATOM 659 OG SER A 45 3.000 -7.894 14.016 1.00 0.00 O ATOM 0 H SER A 45 1.311 -9.944 15.681 1.00 0.00 H new ATOM 0 HA SER A 45 0.472 -8.039 14.880 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.093 -8.815 12.415 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.510 -7.203 12.776 1.00 0.00 H new ATOM 0 HG SER A 45 3.706 -7.514 13.453 1.00 0.00 H new ATOM 665 N GLY A 46 -1.463 -9.729 13.721 1.00 0.00 N ATOM 666 CA GLY A 46 -2.687 -9.994 12.987 1.00 0.00 C ATOM 667 C GLY A 46 -3.926 -9.584 13.758 1.00 0.00 C ATOM 668 O GLY A 46 -4.607 -10.453 14.301 1.00 0.00 O ATOM 0 H GLY A 46 -1.398 -10.192 14.627 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.660 -9.460 12.037 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.744 -11.057 12.753 1.00 0.00 H new TER 672 GLY A 46 HETATM 673 ZN ZN A 201 -1.730 -2.164 6.731 1.00 0.00 ZN