USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 189 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 Set 1.1: A 5 CYS SG : rot 149:sc= 0.784 USER MOD Set 1.2: A 8 CYS SG : rot -93:sc= -0.487 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -1.74 K(o=-4.1,f=-6.8) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -2.65 K(o=-4.1,f=-5.8) USER MOD Set 2.1: A 16 SER OG : rot -41:sc= 0.51 USER MOD Set 2.2: A 19 LYS NZ :NH3+ -131:sc= 0.136 (180deg=0) USER MOD Set 3.1: A 10 TYR OH : rot 30:sc= 0.0558 USER MOD Set 3.2: A 12 SER OG : rot -15:sc= 0.586 USER MOD Set 3.3: A 17 ASN : amide:sc= 0.866 K(o=1.5,f=2.7) USER MOD Set 4.1: A 6 GLN : amide:sc= 0.0728 K(o=0.17,f=-0.47) USER MOD Set 4.2: A 7 TYR OH : rot 115:sc= 0.0936 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -2.16! C(o=-2.2!,f=-5.5!) USER MOD Single : A 15 SER OG : rot -36:sc= -0.085! USER MOD Single : A 20 THR OG1 : rot 98:sc= 0.432 USER MOD Single : A 23 LYS NZ :NH3+ -170:sc=-0.00935 (180deg=-0.199) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 130:sc= -0.108 (180deg=-0.907) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -4.373 -2.295 8.585 1.00 0.00 N ATOM 40 CA TYR A 3 -3.013 -1.718 8.334 1.00 0.00 C ATOM 41 C TYR A 3 -3.145 -0.445 7.515 1.00 0.00 C ATOM 42 O TYR A 3 -4.051 -0.321 6.714 1.00 0.00 O ATOM 43 CB TYR A 3 -2.181 -2.767 7.581 1.00 0.00 C ATOM 44 CG TYR A 3 -2.423 -4.107 8.292 1.00 0.00 C ATOM 45 CD1 TYR A 3 -1.974 -4.311 9.581 1.00 0.00 C ATOM 46 CD2 TYR A 3 -3.121 -5.108 7.652 1.00 0.00 C ATOM 47 CE1 TYR A 3 -2.234 -5.503 10.227 1.00 0.00 C ATOM 48 CE2 TYR A 3 -3.372 -6.295 8.296 1.00 0.00 C ATOM 49 CZ TYR A 3 -2.933 -6.502 9.585 1.00 0.00 C ATOM 50 OH TYR A 3 -3.198 -7.700 10.214 1.00 0.00 O ATOM 0 HA TYR A 3 -2.520 -1.467 9.273 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.482 -2.823 6.535 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.123 -2.506 7.595 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.417 -3.535 10.086 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.472 -4.959 6.641 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.888 -5.653 11.239 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.919 -7.074 7.786 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.702 -8.283 9.608 1.00 0.00 H new ATOM 60 N GLN A 4 -2.211 0.436 7.741 1.00 0.00 N ATOM 61 CA GLN A 4 -2.161 1.751 7.044 1.00 0.00 C ATOM 62 C GLN A 4 -0.925 1.840 6.141 1.00 0.00 C ATOM 63 O GLN A 4 0.069 1.184 6.393 1.00 0.00 O ATOM 64 CB GLN A 4 -2.129 2.831 8.138 1.00 0.00 C ATOM 65 CG GLN A 4 -3.548 3.035 8.739 1.00 0.00 C ATOM 66 CD GLN A 4 -4.446 3.797 7.743 1.00 0.00 C ATOM 67 OE1 GLN A 4 -5.648 3.864 7.892 1.00 0.00 O ATOM 68 NE2 GLN A 4 -3.915 4.392 6.709 1.00 0.00 N ATOM 0 H GLN A 4 -1.451 0.291 8.406 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.029 1.885 6.398 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -1.432 2.541 8.924 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.765 3.770 7.721 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.993 2.068 8.975 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.478 3.590 9.674 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -2.907 4.352 6.559 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.508 4.897 6.051 1.00 0.00 H new ATOM 77 N CYS A 5 -1.007 2.652 5.114 1.00 0.00 N ATOM 78 CA CYS A 5 0.154 2.807 4.187 1.00 0.00 C ATOM 79 C CYS A 5 1.169 3.750 4.847 1.00 0.00 C ATOM 80 O CYS A 5 0.889 4.351 5.870 1.00 0.00 O ATOM 81 CB CYS A 5 -0.394 3.344 2.847 1.00 0.00 C ATOM 82 SG CYS A 5 0.767 4.090 1.689 1.00 0.00 S ATOM 0 H CYS A 5 -1.827 3.212 4.880 1.00 0.00 H new ATOM 0 HA CYS A 5 0.669 1.867 3.987 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.890 2.519 2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.160 4.085 3.074 1.00 0.00 H new ATOM 0 HG CYS A 5 0.356 3.889 0.472 1.00 0.00 H new ATOM 87 N GLN A 6 2.326 3.856 4.241 1.00 0.00 N ATOM 88 CA GLN A 6 3.406 4.738 4.807 1.00 0.00 C ATOM 89 C GLN A 6 3.913 5.791 3.807 1.00 0.00 C ATOM 90 O GLN A 6 4.947 6.395 4.026 1.00 0.00 O ATOM 91 CB GLN A 6 4.547 3.800 5.238 1.00 0.00 C ATOM 92 CG GLN A 6 3.985 2.637 6.110 1.00 0.00 C ATOM 93 CD GLN A 6 5.011 1.511 6.227 1.00 0.00 C ATOM 94 OE1 GLN A 6 5.632 1.127 5.255 1.00 0.00 O ATOM 95 NE2 GLN A 6 5.211 0.959 7.391 1.00 0.00 N ATOM 0 H GLN A 6 2.574 3.372 3.378 1.00 0.00 H new ATOM 0 HA GLN A 6 3.009 5.312 5.645 1.00 0.00 H new ATOM 0 HB2 GLN A 6 5.048 3.396 4.358 1.00 0.00 H new ATOM 0 HB3 GLN A 6 5.294 4.359 5.801 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.730 3.009 7.102 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.065 2.254 5.667 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.689 1.283 8.205 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.890 0.204 7.487 1.00 0.00 H new ATOM 104 N TYR A 7 3.167 5.989 2.749 1.00 0.00 N ATOM 105 CA TYR A 7 3.555 6.984 1.693 1.00 0.00 C ATOM 106 C TYR A 7 2.359 7.907 1.464 1.00 0.00 C ATOM 107 O TYR A 7 2.465 9.102 1.671 1.00 0.00 O ATOM 108 CB TYR A 7 3.950 6.162 0.455 1.00 0.00 C ATOM 109 CG TYR A 7 4.879 5.056 0.981 1.00 0.00 C ATOM 110 CD1 TYR A 7 6.165 5.319 1.424 1.00 0.00 C ATOM 111 CD2 TYR A 7 4.388 3.771 1.066 1.00 0.00 C ATOM 112 CE1 TYR A 7 6.942 4.302 1.950 1.00 0.00 C ATOM 113 CE2 TYR A 7 5.157 2.754 1.584 1.00 0.00 C ATOM 114 CZ TYR A 7 6.435 3.015 2.034 1.00 0.00 C ATOM 115 OH TYR A 7 7.179 1.986 2.578 1.00 0.00 O ATOM 0 H TYR A 7 2.292 5.498 2.567 1.00 0.00 H new ATOM 0 HA TYR A 7 4.397 7.621 1.964 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.072 5.739 -0.033 1.00 0.00 H new ATOM 0 HB3 TYR A 7 4.457 6.783 -0.284 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.562 6.321 1.359 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.387 3.559 0.722 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.944 4.511 2.295 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.760 1.751 1.638 1.00 0.00 H new ATOM 0 HH TYR A 7 6.746 1.667 3.398 1.00 0.00 H new ATOM 125 N CYS A 8 1.256 7.328 1.053 1.00 0.00 N ATOM 126 CA CYS A 8 0.024 8.146 0.807 1.00 0.00 C ATOM 127 C CYS A 8 -0.946 7.816 1.958 1.00 0.00 C ATOM 128 O CYS A 8 -0.523 7.359 3.003 1.00 0.00 O ATOM 129 CB CYS A 8 -0.646 7.772 -0.509 1.00 0.00 C ATOM 130 SG CYS A 8 -1.633 6.263 -0.487 1.00 0.00 S ATOM 0 H CYS A 8 1.155 6.328 0.878 1.00 0.00 H new ATOM 0 HA CYS A 8 0.284 9.203 0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.287 8.598 -0.816 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.126 7.667 -1.271 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.896 5.257 -0.854 1.00 0.00 H new ATOM 135 N GLU A 9 -2.211 8.048 1.723 1.00 0.00 N ATOM 136 CA GLU A 9 -3.257 7.783 2.758 1.00 0.00 C ATOM 137 C GLU A 9 -4.250 6.624 2.452 1.00 0.00 C ATOM 138 O GLU A 9 -5.453 6.787 2.544 1.00 0.00 O ATOM 139 CB GLU A 9 -3.930 9.166 2.915 1.00 0.00 C ATOM 140 CG GLU A 9 -4.788 9.298 4.187 1.00 0.00 C ATOM 141 CD GLU A 9 -5.560 10.633 4.134 1.00 0.00 C ATOM 142 OE1 GLU A 9 -4.904 11.664 4.095 1.00 0.00 O ATOM 143 OE2 GLU A 9 -6.777 10.554 4.135 1.00 0.00 O ATOM 0 H GLU A 9 -2.570 8.416 0.842 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.819 7.400 3.680 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.159 9.936 2.927 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.557 9.356 2.044 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.484 8.463 4.260 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.155 9.264 5.074 1.00 0.00 H new ATOM 150 N TYR A 10 -3.714 5.471 2.104 1.00 0.00 N ATOM 151 CA TYR A 10 -4.555 4.261 1.788 1.00 0.00 C ATOM 152 C TYR A 10 -4.432 3.244 2.939 1.00 0.00 C ATOM 153 O TYR A 10 -3.551 3.348 3.771 1.00 0.00 O ATOM 154 CB TYR A 10 -4.024 3.627 0.501 1.00 0.00 C ATOM 155 CG TYR A 10 -4.837 2.389 0.081 1.00 0.00 C ATOM 156 CD1 TYR A 10 -6.079 2.543 -0.498 1.00 0.00 C ATOM 157 CD2 TYR A 10 -4.335 1.111 0.261 1.00 0.00 C ATOM 158 CE1 TYR A 10 -6.813 1.445 -0.883 1.00 0.00 C ATOM 159 CE2 TYR A 10 -5.072 0.007 -0.124 1.00 0.00 C ATOM 160 CZ TYR A 10 -6.312 0.174 -0.705 1.00 0.00 C ATOM 161 OH TYR A 10 -7.037 -0.935 -1.092 1.00 0.00 O ATOM 0 H TYR A 10 -2.709 5.315 2.024 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.599 4.549 1.666 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.048 4.364 -0.301 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.981 3.343 0.642 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.479 3.534 -0.651 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.360 0.976 0.706 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.788 1.580 -1.328 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.677 -0.986 0.030 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.605 -0.704 -1.856 1.00 0.00 H new ATOM 171 N ARG A 11 -5.334 2.293 2.940 1.00 0.00 N ATOM 172 CA ARG A 11 -5.334 1.229 3.987 1.00 0.00 C ATOM 173 C ARG A 11 -6.056 -0.013 3.492 1.00 0.00 C ATOM 174 O ARG A 11 -6.844 0.042 2.567 1.00 0.00 O ATOM 175 CB ARG A 11 -6.027 1.699 5.304 1.00 0.00 C ATOM 176 CG ARG A 11 -7.489 2.197 5.176 1.00 0.00 C ATOM 177 CD ARG A 11 -7.557 3.586 4.523 1.00 0.00 C ATOM 178 NE ARG A 11 -8.731 4.309 5.110 1.00 0.00 N ATOM 179 CZ ARG A 11 -8.579 5.498 5.632 1.00 0.00 C ATOM 180 NH1 ARG A 11 -7.650 5.705 6.523 1.00 0.00 N ATOM 181 NH2 ARG A 11 -9.363 6.460 5.252 1.00 0.00 N ATOM 0 H ARG A 11 -6.080 2.210 2.249 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.288 1.005 4.196 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.009 0.871 6.013 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.430 2.502 5.736 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.066 1.487 4.583 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.949 2.235 6.163 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.636 4.140 4.706 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.665 3.496 3.442 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.652 3.872 5.102 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.042 4.939 6.813 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.531 6.633 6.930 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.086 6.283 4.555 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.256 7.393 5.651 1.00 0.00 H new ATOM 195 N SER A 12 -5.752 -1.106 4.140 1.00 0.00 N ATOM 196 CA SER A 12 -6.384 -2.409 3.773 1.00 0.00 C ATOM 197 C SER A 12 -6.655 -3.236 5.029 1.00 0.00 C ATOM 198 O SER A 12 -6.088 -2.976 6.073 1.00 0.00 O ATOM 199 CB SER A 12 -5.458 -3.237 2.850 1.00 0.00 C ATOM 200 OG SER A 12 -5.358 -2.539 1.617 1.00 0.00 O ATOM 0 H SER A 12 -5.088 -1.153 4.913 1.00 0.00 H new ATOM 0 HA SER A 12 -7.315 -2.184 3.253 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.474 -3.360 3.303 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.864 -4.236 2.694 1.00 0.00 H new ATOM 0 HG SER A 12 -6.065 -1.862 1.566 1.00 0.00 H new ATOM 206 N ALA A 13 -7.524 -4.204 4.871 1.00 0.00 N ATOM 207 CA ALA A 13 -7.890 -5.109 6.005 1.00 0.00 C ATOM 208 C ALA A 13 -7.568 -6.525 5.518 1.00 0.00 C ATOM 209 O ALA A 13 -8.295 -7.471 5.750 1.00 0.00 O ATOM 210 CB ALA A 13 -9.382 -4.942 6.301 1.00 0.00 C ATOM 0 H ALA A 13 -8.001 -4.408 3.993 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.348 -4.890 6.925 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.665 -5.596 7.126 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -9.585 -3.906 6.573 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.960 -5.205 5.415 1.00 0.00 H new ATOM 216 N ASP A 14 -6.449 -6.580 4.837 1.00 0.00 N ATOM 217 CA ASP A 14 -5.914 -7.838 4.251 1.00 0.00 C ATOM 218 C ASP A 14 -4.419 -7.988 4.566 1.00 0.00 C ATOM 219 O ASP A 14 -4.035 -8.908 5.258 1.00 0.00 O ATOM 220 CB ASP A 14 -6.165 -7.768 2.734 1.00 0.00 C ATOM 221 CG ASP A 14 -5.534 -8.979 2.026 1.00 0.00 C ATOM 222 OD1 ASP A 14 -5.801 -10.088 2.463 1.00 0.00 O ATOM 223 OD2 ASP A 14 -4.818 -8.721 1.077 1.00 0.00 O ATOM 0 H ASP A 14 -5.863 -5.764 4.659 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.410 -8.711 4.676 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.237 -7.743 2.538 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.746 -6.846 2.332 1.00 0.00 H new ATOM 228 N SER A 15 -3.671 -7.053 4.018 1.00 0.00 N ATOM 229 CA SER A 15 -2.175 -6.906 4.117 1.00 0.00 C ATOM 230 C SER A 15 -1.587 -7.189 2.725 1.00 0.00 C ATOM 231 O SER A 15 -0.745 -6.452 2.253 1.00 0.00 O ATOM 232 CB SER A 15 -1.504 -7.910 5.115 1.00 0.00 C ATOM 233 OG SER A 15 -2.098 -7.663 6.375 1.00 0.00 O ATOM 0 H SER A 15 -4.086 -6.314 3.450 1.00 0.00 H new ATOM 0 HA SER A 15 -1.976 -5.898 4.482 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.669 -8.941 4.801 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.425 -7.758 5.156 1.00 0.00 H new ATOM 0 HG SER A 15 -2.278 -6.704 6.470 1.00 0.00 H new ATOM 239 N SER A 16 -2.053 -8.244 2.091 1.00 0.00 N ATOM 240 CA SER A 16 -1.547 -8.614 0.720 1.00 0.00 C ATOM 241 C SER A 16 -2.143 -7.690 -0.356 1.00 0.00 C ATOM 242 O SER A 16 -1.782 -7.765 -1.515 1.00 0.00 O ATOM 243 CB SER A 16 -1.928 -10.088 0.416 1.00 0.00 C ATOM 244 OG SER A 16 -1.221 -10.433 -0.773 1.00 0.00 O ATOM 0 H SER A 16 -2.766 -8.870 2.465 1.00 0.00 H new ATOM 0 HA SER A 16 -0.463 -8.498 0.704 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.648 -10.743 1.241 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.004 -10.193 0.276 1.00 0.00 H new ATOM 0 HG SER A 16 -1.250 -9.681 -1.401 1.00 0.00 H new ATOM 250 N ASN A 17 -3.033 -6.831 0.060 1.00 0.00 N ATOM 251 CA ASN A 17 -3.681 -5.875 -0.881 1.00 0.00 C ATOM 252 C ASN A 17 -2.903 -4.581 -0.621 1.00 0.00 C ATOM 253 O ASN A 17 -2.641 -3.826 -1.535 1.00 0.00 O ATOM 254 CB ASN A 17 -5.161 -5.705 -0.527 1.00 0.00 C ATOM 255 CG ASN A 17 -5.819 -4.717 -1.505 1.00 0.00 C ATOM 256 OD1 ASN A 17 -6.107 -5.026 -2.644 1.00 0.00 O ATOM 257 ND2 ASN A 17 -6.072 -3.513 -1.081 1.00 0.00 N ATOM 0 H ASN A 17 -3.343 -6.751 1.028 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.657 -6.192 -1.924 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.668 -6.669 -0.572 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.261 -5.340 0.495 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.510 -2.834 -1.704 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.832 -3.248 -0.126 1.00 0.00 H new ATOM 264 N LEU A 18 -2.553 -4.362 0.626 1.00 0.00 N ATOM 265 CA LEU A 18 -1.781 -3.132 0.986 1.00 0.00 C ATOM 266 C LEU A 18 -0.422 -3.225 0.268 1.00 0.00 C ATOM 267 O LEU A 18 0.021 -2.267 -0.335 1.00 0.00 O ATOM 268 CB LEU A 18 -1.597 -3.068 2.526 1.00 0.00 C ATOM 269 CG LEU A 18 -0.571 -1.968 2.925 1.00 0.00 C ATOM 270 CD1 LEU A 18 -1.026 -0.564 2.457 1.00 0.00 C ATOM 271 CD2 LEU A 18 -0.495 -1.955 4.453 1.00 0.00 C ATOM 0 H LEU A 18 -2.769 -4.981 1.407 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.303 -2.226 0.679 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.556 -2.864 3.001 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.258 -4.036 2.895 1.00 0.00 H new ATOM 0 HG LEU A 18 0.389 -2.189 2.458 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.284 0.177 2.754 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.130 -0.558 1.372 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.985 -0.321 2.915 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.216 -1.195 4.775 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.479 -1.729 4.864 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.168 -2.932 4.809 1.00 0.00 H new ATOM 283 N LYS A 19 0.218 -4.369 0.366 1.00 0.00 N ATOM 284 CA LYS A 19 1.538 -4.545 -0.315 1.00 0.00 C ATOM 285 C LYS A 19 1.378 -4.161 -1.783 1.00 0.00 C ATOM 286 O LYS A 19 2.107 -3.324 -2.269 1.00 0.00 O ATOM 287 CB LYS A 19 1.972 -6.020 -0.149 1.00 0.00 C ATOM 288 CG LYS A 19 2.982 -6.473 -1.253 1.00 0.00 C ATOM 289 CD LYS A 19 2.254 -7.403 -2.271 1.00 0.00 C ATOM 290 CE LYS A 19 2.032 -8.788 -1.636 1.00 0.00 C ATOM 291 NZ LYS A 19 1.299 -9.683 -2.573 1.00 0.00 N ATOM 0 H LYS A 19 -0.116 -5.181 0.885 1.00 0.00 H new ATOM 0 HA LYS A 19 2.308 -3.908 0.120 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.427 -6.154 0.832 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.091 -6.661 -0.182 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.391 -5.603 -1.767 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.822 -6.999 -0.799 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.298 -6.966 -2.559 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.847 -7.499 -3.180 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.992 -9.233 -1.376 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.468 -8.683 -0.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.505 -10.132 -2.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.935 -9.126 -3.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.944 -10.417 -2.928 1.00 0.00 H new ATOM 305 N THR A 20 0.437 -4.775 -2.448 1.00 0.00 N ATOM 306 CA THR A 20 0.205 -4.456 -3.889 1.00 0.00 C ATOM 307 C THR A 20 0.066 -2.930 -4.034 1.00 0.00 C ATOM 308 O THR A 20 0.710 -2.342 -4.877 1.00 0.00 O ATOM 309 CB THR A 20 -1.070 -5.200 -4.340 1.00 0.00 C ATOM 310 OG1 THR A 20 -0.770 -6.562 -4.072 1.00 0.00 O ATOM 311 CG2 THR A 20 -1.224 -5.176 -5.872 1.00 0.00 C ATOM 0 H THR A 20 -0.182 -5.485 -2.057 1.00 0.00 H new ATOM 0 HA THR A 20 1.034 -4.778 -4.519 1.00 0.00 H new ATOM 0 HB THR A 20 -1.947 -4.768 -3.859 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.158 -6.819 -3.210 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.132 -5.709 -6.155 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.287 -4.143 -6.215 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.362 -5.659 -6.332 1.00 0.00 H new ATOM 319 N HIS A 21 -0.776 -2.330 -3.228 1.00 0.00 N ATOM 320 CA HIS A 21 -0.966 -0.846 -3.286 1.00 0.00 C ATOM 321 C HIS A 21 0.426 -0.164 -3.295 1.00 0.00 C ATOM 322 O HIS A 21 0.748 0.501 -4.251 1.00 0.00 O ATOM 323 CB HIS A 21 -1.824 -0.452 -2.047 1.00 0.00 C ATOM 324 CG HIS A 21 -1.756 1.047 -1.786 1.00 0.00 C ATOM 325 ND1 HIS A 21 -2.499 1.947 -2.353 1.00 0.00 N ATOM 326 CD2 HIS A 21 -0.915 1.750 -0.941 1.00 0.00 C ATOM 327 CE1 HIS A 21 -2.162 3.120 -1.914 1.00 0.00 C ATOM 328 NE2 HIS A 21 -1.193 3.019 -1.057 1.00 0.00 N ATOM 0 H HIS A 21 -1.344 -2.808 -2.528 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.483 -0.521 -4.189 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -2.860 -0.749 -2.209 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.471 -0.993 -1.169 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -3.233 1.761 -3.037 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.160 1.322 -0.298 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -2.622 4.048 -2.218 1.00 0.00 H new ATOM 336 N ILE A 22 1.212 -0.344 -2.259 1.00 0.00 N ATOM 337 CA ILE A 22 2.583 0.277 -2.186 1.00 0.00 C ATOM 338 C ILE A 22 3.384 -0.036 -3.457 1.00 0.00 C ATOM 339 O ILE A 22 4.018 0.828 -4.030 1.00 0.00 O ATOM 340 CB ILE A 22 3.307 -0.277 -0.921 1.00 0.00 C ATOM 341 CG1 ILE A 22 2.527 0.212 0.334 1.00 0.00 C ATOM 342 CG2 ILE A 22 4.759 0.266 -0.862 1.00 0.00 C ATOM 343 CD1 ILE A 22 2.966 -0.581 1.578 1.00 0.00 C ATOM 0 H ILE A 22 0.960 -0.904 -1.445 1.00 0.00 H new ATOM 0 HA ILE A 22 2.498 1.361 -2.113 1.00 0.00 H new ATOM 0 HB ILE A 22 3.339 -1.366 -0.956 1.00 0.00 H new ATOM 0 HG12 ILE A 22 2.706 1.276 0.490 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.456 0.089 0.175 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.258 -0.125 0.024 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.302 -0.049 -1.753 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.739 1.355 -0.816 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.412 -0.228 2.448 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.763 -1.641 1.424 1.00 0.00 H new ATOM 0 HD13 ILE A 22 4.033 -0.436 1.744 1.00 0.00 H new ATOM 355 N LYS A 23 3.325 -1.280 -3.849 1.00 0.00 N ATOM 356 CA LYS A 23 4.044 -1.765 -5.059 1.00 0.00 C ATOM 357 C LYS A 23 3.735 -0.992 -6.350 1.00 0.00 C ATOM 358 O LYS A 23 4.650 -0.563 -7.023 1.00 0.00 O ATOM 359 CB LYS A 23 3.686 -3.280 -5.204 1.00 0.00 C ATOM 360 CG LYS A 23 4.037 -3.894 -6.592 1.00 0.00 C ATOM 361 CD LYS A 23 3.341 -5.287 -6.752 1.00 0.00 C ATOM 362 CE LYS A 23 3.724 -6.267 -5.640 1.00 0.00 C ATOM 363 NZ LYS A 23 5.201 -6.438 -5.607 1.00 0.00 N ATOM 0 H LYS A 23 2.791 -2.001 -3.364 1.00 0.00 H new ATOM 0 HA LYS A 23 5.112 -1.601 -4.918 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.210 -3.840 -4.429 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.619 -3.408 -5.023 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.714 -3.223 -7.388 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.117 -4.005 -6.687 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.260 -5.151 -6.755 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.611 -5.715 -7.717 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.370 -5.896 -4.678 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.241 -7.229 -5.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.445 -7.224 -4.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.548 -6.646 -6.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.644 -5.563 -5.261 1.00 0.00 H new ATOM 377 N THR A 24 2.473 -0.836 -6.648 1.00 0.00 N ATOM 378 CA THR A 24 2.042 -0.109 -7.889 1.00 0.00 C ATOM 379 C THR A 24 1.847 1.418 -7.766 1.00 0.00 C ATOM 380 O THR A 24 2.015 2.129 -8.740 1.00 0.00 O ATOM 381 CB THR A 24 0.731 -0.812 -8.362 1.00 0.00 C ATOM 382 OG1 THR A 24 0.395 -0.220 -9.610 1.00 0.00 O ATOM 383 CG2 THR A 24 -0.471 -0.484 -7.433 1.00 0.00 C ATOM 0 H THR A 24 1.705 -1.187 -6.076 1.00 0.00 H new ATOM 0 HA THR A 24 2.855 -0.174 -8.612 1.00 0.00 H new ATOM 0 HB THR A 24 0.901 -1.888 -8.385 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.426 -0.629 -9.955 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.363 -0.993 -7.798 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.250 -0.820 -6.420 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.644 0.592 -7.428 1.00 0.00 H new ATOM 391 N LYS A 25 1.513 1.866 -6.587 1.00 0.00 N ATOM 392 CA LYS A 25 1.281 3.325 -6.319 1.00 0.00 C ATOM 393 C LYS A 25 2.511 4.083 -5.799 1.00 0.00 C ATOM 394 O LYS A 25 2.549 5.288 -5.960 1.00 0.00 O ATOM 395 CB LYS A 25 0.181 3.534 -5.246 1.00 0.00 C ATOM 396 CG LYS A 25 -1.183 2.955 -5.644 1.00 0.00 C ATOM 397 CD LYS A 25 -1.679 3.628 -6.945 1.00 0.00 C ATOM 398 CE LYS A 25 -3.166 3.306 -7.160 1.00 0.00 C ATOM 399 NZ LYS A 25 -3.973 3.869 -6.035 1.00 0.00 N ATOM 0 H LYS A 25 1.386 1.268 -5.771 1.00 0.00 H new ATOM 0 HA LYS A 25 0.999 3.718 -7.296 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.504 3.073 -4.312 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.071 4.601 -5.053 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.103 1.878 -5.789 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.904 3.116 -4.843 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.536 4.707 -6.885 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.094 3.275 -7.794 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.505 3.724 -8.108 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.309 2.227 -7.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.770 4.416 -6.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.337 3.093 -5.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.374 4.491 -5.455 1.00 0.00 H new ATOM 413 N HIS A 26 3.473 3.411 -5.206 1.00 0.00 N ATOM 414 CA HIS A 26 4.660 4.164 -4.686 1.00 0.00 C ATOM 415 C HIS A 26 6.045 3.767 -5.175 1.00 0.00 C ATOM 416 O HIS A 26 6.785 4.609 -5.645 1.00 0.00 O ATOM 417 CB HIS A 26 4.635 4.064 -3.161 1.00 0.00 C ATOM 418 CG HIS A 26 3.279 4.562 -2.670 1.00 0.00 C ATOM 419 ND1 HIS A 26 2.694 5.648 -3.084 1.00 0.00 N ATOM 420 CD2 HIS A 26 2.402 4.029 -1.741 1.00 0.00 C ATOM 421 CE1 HIS A 26 1.562 5.797 -2.484 1.00 0.00 C ATOM 422 NE2 HIS A 26 1.354 4.815 -1.645 1.00 0.00 N ATOM 0 H HIS A 26 3.489 2.401 -5.063 1.00 0.00 H new ATOM 0 HA HIS A 26 4.536 5.170 -5.086 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.798 3.033 -2.845 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.438 4.661 -2.728 1.00 0.00 H new ATOM 0 HD1 HIS A 26 3.075 6.288 -3.781 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.555 3.115 -1.185 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.881 6.618 -2.651 1.00 0.00 H new