USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=14 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 -147:sc= -2.31! USER MOD Set 1.2: A 8 CYS SG : rot -98:sc= 0.12 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -4.25 K(o=-8.4,f=-9.5!) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -1.94 X(o=-8.4,f=-8.8!) USER MOD Set 2.1: A 15 SER OG : rot -90:sc= 0.354 USER MOD Set 2.2: A 16 SER OG : rot 180:sc= 0 USER MOD Set 2.3: A 19 LYS NZ :NH3+ 136:sc= 0.149 (180deg=-0.591) USER MOD Set 3.1: A 10 TYR OH : rot 130:sc= 0.17 USER MOD Set 3.2: A 12 SER OG : rot -62:sc= -0.0584 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0.311 K(o=0.31,f=-0.22) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.492 X(o=-0.49,f=-0.15) USER MOD Single : A 20 THR OG1 : rot 79:sc= 0.0033 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -23:sc= 0.185 USER MOD Single : A 25 LYS NZ :NH3+ 132:sc= -0.141 (180deg=-0.686) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -4.086 -2.176 8.263 1.00 0.00 N ATOM 40 CA TYR A 3 -2.685 -1.901 7.831 1.00 0.00 C ATOM 41 C TYR A 3 -2.747 -0.589 7.083 1.00 0.00 C ATOM 42 O TYR A 3 -3.542 -0.442 6.177 1.00 0.00 O ATOM 43 CB TYR A 3 -2.198 -3.019 6.917 1.00 0.00 C ATOM 44 CG TYR A 3 -2.450 -4.352 7.619 1.00 0.00 C ATOM 45 CD1 TYR A 3 -1.839 -4.639 8.828 1.00 0.00 C ATOM 46 CD2 TYR A 3 -3.302 -5.272 7.051 1.00 0.00 C ATOM 47 CE1 TYR A 3 -2.080 -5.839 9.455 1.00 0.00 C ATOM 48 CE2 TYR A 3 -3.539 -6.467 7.683 1.00 0.00 C ATOM 49 CZ TYR A 3 -2.935 -6.760 8.886 1.00 0.00 C ATOM 50 OH TYR A 3 -3.180 -7.957 9.523 1.00 0.00 O ATOM 0 HA TYR A 3 -1.994 -1.849 8.673 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.724 -2.986 5.963 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.137 -2.898 6.700 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.172 -3.919 9.279 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.783 -5.054 6.109 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.598 -6.061 10.396 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.207 -7.186 7.232 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.805 -8.490 8.989 1.00 0.00 H new ATOM 60 N GLN A 4 -1.886 0.294 7.506 1.00 0.00 N ATOM 61 CA GLN A 4 -1.797 1.647 6.911 1.00 0.00 C ATOM 62 C GLN A 4 -0.538 1.760 6.056 1.00 0.00 C ATOM 63 O GLN A 4 0.513 1.249 6.399 1.00 0.00 O ATOM 64 CB GLN A 4 -1.783 2.650 8.096 1.00 0.00 C ATOM 65 CG GLN A 4 -1.563 4.129 7.662 1.00 0.00 C ATOM 66 CD GLN A 4 -2.730 4.637 6.802 1.00 0.00 C ATOM 67 OE1 GLN A 4 -3.883 4.545 7.174 1.00 0.00 O ATOM 68 NE2 GLN A 4 -2.467 5.188 5.649 1.00 0.00 N ATOM 0 H GLN A 4 -1.223 0.124 8.262 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.640 1.858 6.252 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.728 2.575 8.635 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -0.995 2.364 8.793 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.459 4.758 8.546 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.632 4.211 7.101 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.501 5.268 5.331 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.227 5.538 5.066 1.00 0.00 H new ATOM 77 N CYS A 5 -0.717 2.445 4.959 1.00 0.00 N ATOM 78 CA CYS A 5 0.404 2.667 4.008 1.00 0.00 C ATOM 79 C CYS A 5 1.147 3.870 4.587 1.00 0.00 C ATOM 80 O CYS A 5 0.519 4.776 5.096 1.00 0.00 O ATOM 81 CB CYS A 5 -0.165 3.003 2.631 1.00 0.00 C ATOM 82 SG CYS A 5 0.831 4.116 1.615 1.00 0.00 S ATOM 0 H CYS A 5 -1.604 2.864 4.680 1.00 0.00 H new ATOM 0 HA CYS A 5 1.052 1.799 3.890 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.309 2.072 2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.150 3.449 2.766 1.00 0.00 H new ATOM 0 HG CYS A 5 0.049 4.854 0.885 1.00 0.00 H new ATOM 87 N GLN A 6 2.450 3.853 4.483 1.00 0.00 N ATOM 88 CA GLN A 6 3.265 4.983 5.030 1.00 0.00 C ATOM 89 C GLN A 6 3.881 5.773 3.877 1.00 0.00 C ATOM 90 O GLN A 6 5.065 6.053 3.845 1.00 0.00 O ATOM 91 CB GLN A 6 4.343 4.358 5.963 1.00 0.00 C ATOM 92 CG GLN A 6 3.635 3.452 6.982 1.00 0.00 C ATOM 93 CD GLN A 6 4.645 2.921 7.998 1.00 0.00 C ATOM 94 OE1 GLN A 6 5.276 3.664 8.720 1.00 0.00 O ATOM 95 NE2 GLN A 6 4.823 1.631 8.078 1.00 0.00 N ATOM 0 H GLN A 6 2.987 3.106 4.043 1.00 0.00 H new ATOM 0 HA GLN A 6 2.659 5.685 5.602 1.00 0.00 H new ATOM 0 HB2 GLN A 6 5.062 3.783 5.380 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.901 5.141 6.475 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.851 4.010 7.494 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.152 2.621 6.468 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.293 1.005 7.472 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.492 1.249 8.747 1.00 0.00 H new ATOM 104 N TYR A 7 3.006 6.091 2.956 1.00 0.00 N ATOM 105 CA TYR A 7 3.382 6.862 1.733 1.00 0.00 C ATOM 106 C TYR A 7 2.285 7.904 1.423 1.00 0.00 C ATOM 107 O TYR A 7 2.577 9.063 1.201 1.00 0.00 O ATOM 108 CB TYR A 7 3.554 5.834 0.594 1.00 0.00 C ATOM 109 CG TYR A 7 4.552 4.753 1.066 1.00 0.00 C ATOM 110 CD1 TYR A 7 5.910 5.003 1.110 1.00 0.00 C ATOM 111 CD2 TYR A 7 4.100 3.515 1.479 1.00 0.00 C ATOM 112 CE1 TYR A 7 6.787 4.040 1.566 1.00 0.00 C ATOM 113 CE2 TYR A 7 4.978 2.554 1.936 1.00 0.00 C ATOM 114 CZ TYR A 7 6.330 2.811 1.978 1.00 0.00 C ATOM 115 OH TYR A 7 7.211 1.851 2.433 1.00 0.00 O ATOM 0 H TYR A 7 2.018 5.840 3.004 1.00 0.00 H new ATOM 0 HA TYR A 7 4.311 7.416 1.864 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.595 5.382 0.342 1.00 0.00 H new ATOM 0 HB3 TYR A 7 3.922 6.324 -0.308 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.289 5.961 0.785 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.043 3.296 1.444 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.845 4.255 1.600 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.603 1.595 2.262 1.00 0.00 H new ATOM 0 HH TYR A 7 6.715 1.044 2.684 1.00 0.00 H new ATOM 125 N CYS A 8 1.054 7.443 1.417 1.00 0.00 N ATOM 126 CA CYS A 8 -0.141 8.310 1.139 1.00 0.00 C ATOM 127 C CYS A 8 -1.177 8.075 2.264 1.00 0.00 C ATOM 128 O CYS A 8 -0.790 7.843 3.391 1.00 0.00 O ATOM 129 CB CYS A 8 -0.677 7.909 -0.239 1.00 0.00 C ATOM 130 SG CYS A 8 -1.502 6.312 -0.377 1.00 0.00 S ATOM 0 H CYS A 8 0.821 6.467 1.600 1.00 0.00 H new ATOM 0 HA CYS A 8 0.099 9.373 1.125 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.377 8.679 -0.565 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.157 7.919 -0.941 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.666 5.430 -0.840 1.00 0.00 H new ATOM 135 N GLU A 9 -2.450 8.139 1.944 1.00 0.00 N ATOM 136 CA GLU A 9 -3.515 7.922 2.991 1.00 0.00 C ATOM 137 C GLU A 9 -4.482 6.755 2.692 1.00 0.00 C ATOM 138 O GLU A 9 -5.684 6.877 2.837 1.00 0.00 O ATOM 139 CB GLU A 9 -4.307 9.278 3.174 1.00 0.00 C ATOM 140 CG GLU A 9 -4.588 9.996 1.835 1.00 0.00 C ATOM 141 CD GLU A 9 -5.424 9.120 0.883 1.00 0.00 C ATOM 142 OE1 GLU A 9 -6.600 8.946 1.172 1.00 0.00 O ATOM 143 OE2 GLU A 9 -4.826 8.671 -0.081 1.00 0.00 O ATOM 0 H GLU A 9 -2.802 8.332 1.006 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.012 7.628 3.912 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.252 9.076 3.677 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.736 9.942 3.823 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.115 10.930 2.027 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.644 10.255 1.356 1.00 0.00 H new ATOM 150 N TYR A 10 -3.918 5.645 2.281 1.00 0.00 N ATOM 151 CA TYR A 10 -4.727 4.427 1.963 1.00 0.00 C ATOM 152 C TYR A 10 -4.424 3.332 3.011 1.00 0.00 C ATOM 153 O TYR A 10 -3.360 3.297 3.597 1.00 0.00 O ATOM 154 CB TYR A 10 -4.336 3.935 0.554 1.00 0.00 C ATOM 155 CG TYR A 10 -5.015 2.586 0.260 1.00 0.00 C ATOM 156 CD1 TYR A 10 -6.319 2.507 -0.184 1.00 0.00 C ATOM 157 CD2 TYR A 10 -4.312 1.417 0.474 1.00 0.00 C ATOM 158 CE1 TYR A 10 -6.903 1.279 -0.409 1.00 0.00 C ATOM 159 CE2 TYR A 10 -4.898 0.194 0.248 1.00 0.00 C ATOM 160 CZ TYR A 10 -6.199 0.114 -0.195 1.00 0.00 C ATOM 161 OH TYR A 10 -6.801 -1.112 -0.401 1.00 0.00 O ATOM 0 H TYR A 10 -2.913 5.530 2.150 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.792 4.657 1.987 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.633 4.671 -0.193 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.253 3.829 0.484 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.884 3.411 -0.356 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.291 1.464 0.823 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.924 1.229 -0.757 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.334 -0.711 0.419 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.225 -1.668 -0.966 1.00 0.00 H new ATOM 171 N ARG A 11 -5.392 2.471 3.213 1.00 0.00 N ATOM 172 CA ARG A 11 -5.247 1.347 4.188 1.00 0.00 C ATOM 173 C ARG A 11 -6.077 0.139 3.705 1.00 0.00 C ATOM 174 O ARG A 11 -6.997 0.294 2.923 1.00 0.00 O ATOM 175 CB ARG A 11 -5.715 1.818 5.617 1.00 0.00 C ATOM 176 CG ARG A 11 -7.238 2.128 5.724 1.00 0.00 C ATOM 177 CD ARG A 11 -7.618 3.495 5.149 1.00 0.00 C ATOM 178 NE ARG A 11 -9.092 3.667 5.367 1.00 0.00 N ATOM 179 CZ ARG A 11 -9.581 4.657 6.076 1.00 0.00 C ATOM 180 NH1 ARG A 11 -9.055 5.848 5.984 1.00 0.00 N ATOM 181 NH2 ARG A 11 -10.604 4.445 6.855 1.00 0.00 N ATOM 0 H ARG A 11 -6.292 2.502 2.734 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.201 1.046 4.253 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.462 1.045 6.342 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.154 2.711 5.894 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.797 1.353 5.200 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.538 2.086 6.771 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.060 4.290 5.643 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.376 3.548 4.087 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.735 2.993 4.951 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.264 6.009 5.361 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.435 6.617 6.535 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.019 3.515 6.910 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.990 5.209 7.409 1.00 0.00 H new ATOM 195 N SER A 12 -5.723 -1.022 4.201 1.00 0.00 N ATOM 196 CA SER A 12 -6.442 -2.291 3.826 1.00 0.00 C ATOM 197 C SER A 12 -6.766 -3.131 5.075 1.00 0.00 C ATOM 198 O SER A 12 -6.357 -2.787 6.169 1.00 0.00 O ATOM 199 CB SER A 12 -5.581 -3.151 2.899 1.00 0.00 C ATOM 200 OG SER A 12 -5.106 -2.286 1.879 1.00 0.00 O ATOM 0 H SER A 12 -4.955 -1.151 4.860 1.00 0.00 H new ATOM 0 HA SER A 12 -7.363 -1.997 3.322 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.751 -3.600 3.445 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.164 -3.969 2.475 1.00 0.00 H new ATOM 0 HG SER A 12 -5.865 -1.929 1.373 1.00 0.00 H new ATOM 206 N ALA A 13 -7.478 -4.211 4.850 1.00 0.00 N ATOM 207 CA ALA A 13 -7.889 -5.142 5.954 1.00 0.00 C ATOM 208 C ALA A 13 -7.185 -6.517 5.920 1.00 0.00 C ATOM 209 O ALA A 13 -6.991 -7.109 6.966 1.00 0.00 O ATOM 210 CB ALA A 13 -9.401 -5.329 5.859 1.00 0.00 C ATOM 0 H ALA A 13 -7.800 -4.494 3.924 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.588 -4.690 6.899 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.735 -6.002 6.649 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -9.895 -4.364 5.972 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.655 -5.755 4.888 1.00 0.00 H new ATOM 216 N ASP A 14 -6.814 -6.988 4.752 1.00 0.00 N ATOM 217 CA ASP A 14 -6.125 -8.324 4.636 1.00 0.00 C ATOM 218 C ASP A 14 -4.610 -8.185 4.790 1.00 0.00 C ATOM 219 O ASP A 14 -4.051 -8.879 5.616 1.00 0.00 O ATOM 220 CB ASP A 14 -6.439 -8.960 3.253 1.00 0.00 C ATOM 221 CG ASP A 14 -5.624 -10.267 3.063 1.00 0.00 C ATOM 222 OD1 ASP A 14 -4.471 -10.155 2.670 1.00 0.00 O ATOM 223 OD2 ASP A 14 -6.206 -11.306 3.326 1.00 0.00 O ATOM 0 H ASP A 14 -6.958 -6.504 3.866 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.498 -8.963 5.437 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.505 -9.174 3.177 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.198 -8.255 2.458 1.00 0.00 H new ATOM 228 N SER A 15 -4.036 -7.306 3.996 1.00 0.00 N ATOM 229 CA SER A 15 -2.567 -6.979 3.947 1.00 0.00 C ATOM 230 C SER A 15 -2.066 -7.060 2.505 1.00 0.00 C ATOM 231 O SER A 15 -1.416 -6.136 2.071 1.00 0.00 O ATOM 232 CB SER A 15 -1.686 -7.957 4.789 1.00 0.00 C ATOM 233 OG SER A 15 -1.809 -9.235 4.180 1.00 0.00 O ATOM 0 H SER A 15 -4.576 -6.759 3.326 1.00 0.00 H new ATOM 0 HA SER A 15 -2.473 -5.976 4.363 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.646 -7.631 4.800 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.022 -7.987 5.826 1.00 0.00 H new ATOM 0 HG SER A 15 -2.559 -9.719 4.584 1.00 0.00 H new ATOM 239 N SER A 16 -2.357 -8.134 1.797 1.00 0.00 N ATOM 240 CA SER A 16 -1.894 -8.269 0.369 1.00 0.00 C ATOM 241 C SER A 16 -2.209 -6.983 -0.385 1.00 0.00 C ATOM 242 O SER A 16 -1.343 -6.376 -0.977 1.00 0.00 O ATOM 243 CB SER A 16 -2.622 -9.443 -0.291 1.00 0.00 C ATOM 244 OG SER A 16 -2.114 -10.575 0.398 1.00 0.00 O ATOM 0 H SER A 16 -2.897 -8.925 2.148 1.00 0.00 H new ATOM 0 HA SER A 16 -0.819 -8.450 0.346 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.703 -9.358 -0.182 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.413 -9.496 -1.359 1.00 0.00 H new ATOM 0 HG SER A 16 -2.529 -11.388 0.042 1.00 0.00 H new ATOM 250 N ASN A 17 -3.464 -6.626 -0.320 1.00 0.00 N ATOM 251 CA ASN A 17 -3.978 -5.389 -0.984 1.00 0.00 C ATOM 252 C ASN A 17 -3.082 -4.173 -0.685 1.00 0.00 C ATOM 253 O ASN A 17 -2.923 -3.317 -1.529 1.00 0.00 O ATOM 254 CB ASN A 17 -5.405 -5.141 -0.488 1.00 0.00 C ATOM 255 CG ASN A 17 -6.249 -6.369 -0.852 1.00 0.00 C ATOM 256 OD1 ASN A 17 -6.487 -6.654 -2.008 1.00 0.00 O ATOM 257 ND2 ASN A 17 -6.709 -7.120 0.109 1.00 0.00 N ATOM 0 H ASN A 17 -4.177 -7.156 0.181 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.971 -5.529 -2.065 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.412 -4.979 0.590 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.819 -4.243 -0.948 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.267 -7.945 -0.111 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.511 -6.883 1.081 1.00 0.00 H new ATOM 264 N LEU A 18 -2.516 -4.134 0.500 1.00 0.00 N ATOM 265 CA LEU A 18 -1.626 -2.994 0.905 1.00 0.00 C ATOM 266 C LEU A 18 -0.205 -3.252 0.346 1.00 0.00 C ATOM 267 O LEU A 18 0.379 -2.352 -0.226 1.00 0.00 O ATOM 268 CB LEU A 18 -1.576 -2.905 2.440 1.00 0.00 C ATOM 269 CG LEU A 18 -1.058 -1.489 2.850 1.00 0.00 C ATOM 270 CD1 LEU A 18 -2.250 -0.511 2.915 1.00 0.00 C ATOM 271 CD2 LEU A 18 -0.354 -1.556 4.199 1.00 0.00 C ATOM 0 H LEU A 18 -2.634 -4.853 1.214 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.013 -2.055 0.508 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.567 -3.080 2.860 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.919 -3.677 2.841 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.342 -1.136 2.108 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.894 0.479 3.201 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.729 -0.456 1.937 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.971 -0.864 3.653 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.002 -0.563 4.473 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.052 -1.913 4.956 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.492 -2.240 4.134 1.00 0.00 H new ATOM 283 N LYS A 19 0.313 -4.452 0.533 1.00 0.00 N ATOM 284 CA LYS A 19 1.689 -4.805 0.018 1.00 0.00 C ATOM 285 C LYS A 19 1.724 -4.362 -1.455 1.00 0.00 C ATOM 286 O LYS A 19 2.611 -3.645 -1.878 1.00 0.00 O ATOM 287 CB LYS A 19 1.959 -6.365 0.095 1.00 0.00 C ATOM 288 CG LYS A 19 1.778 -6.984 1.513 1.00 0.00 C ATOM 289 CD LYS A 19 2.376 -8.437 1.519 1.00 0.00 C ATOM 290 CE LYS A 19 1.807 -9.313 2.669 1.00 0.00 C ATOM 291 NZ LYS A 19 0.500 -9.909 2.271 1.00 0.00 N ATOM 0 H LYS A 19 -0.162 -5.209 1.025 1.00 0.00 H new ATOM 0 HA LYS A 19 2.452 -4.313 0.622 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.286 -6.872 -0.597 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.975 -6.562 -0.246 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.279 -6.368 2.259 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.721 -7.011 1.780 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.165 -8.917 0.563 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.460 -8.379 1.614 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.515 -10.104 2.916 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.680 -8.708 3.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.475 -10.910 2.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.273 -9.397 2.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.385 -9.836 1.240 1.00 0.00 H new ATOM 305 N THR A 20 0.733 -4.797 -2.190 1.00 0.00 N ATOM 306 CA THR A 20 0.629 -4.446 -3.632 1.00 0.00 C ATOM 307 C THR A 20 0.419 -2.937 -3.739 1.00 0.00 C ATOM 308 O THR A 20 1.188 -2.314 -4.437 1.00 0.00 O ATOM 309 CB THR A 20 -0.565 -5.179 -4.277 1.00 0.00 C ATOM 310 OG1 THR A 20 -0.274 -6.555 -4.068 1.00 0.00 O ATOM 311 CG2 THR A 20 -0.533 -5.003 -5.811 1.00 0.00 C ATOM 0 H THR A 20 -0.020 -5.391 -1.842 1.00 0.00 H new ATOM 0 HA THR A 20 1.539 -4.745 -4.152 1.00 0.00 H new ATOM 0 HB THR A 20 -1.511 -4.821 -3.872 1.00 0.00 H new ATOM 0 HG1 THR A 20 -0.496 -6.800 -3.145 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.381 -5.525 -6.255 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.590 -3.943 -6.057 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.395 -5.417 -6.205 1.00 0.00 H new ATOM 319 N HIS A 21 -0.587 -2.394 -3.085 1.00 0.00 N ATOM 320 CA HIS A 21 -0.861 -0.912 -3.125 1.00 0.00 C ATOM 321 C HIS A 21 0.474 -0.149 -3.227 1.00 0.00 C ATOM 322 O HIS A 21 0.736 0.535 -4.195 1.00 0.00 O ATOM 323 CB HIS A 21 -1.635 -0.530 -1.833 1.00 0.00 C ATOM 324 CG HIS A 21 -1.645 0.978 -1.646 1.00 0.00 C ATOM 325 ND1 HIS A 21 -2.559 1.811 -2.028 1.00 0.00 N ATOM 326 CD2 HIS A 21 -0.682 1.754 -1.037 1.00 0.00 C ATOM 327 CE1 HIS A 21 -2.211 3.015 -1.698 1.00 0.00 C ATOM 328 NE2 HIS A 21 -1.062 3.001 -1.089 1.00 0.00 N ATOM 0 H HIS A 21 -1.244 -2.925 -2.513 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.464 -0.647 -3.993 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -2.658 -0.902 -1.891 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.171 -1.007 -0.969 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -3.420 1.559 -2.514 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.233 1.391 -0.592 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -2.792 3.903 -1.900 1.00 0.00 H new ATOM 336 N ILE A 22 1.271 -0.323 -2.203 1.00 0.00 N ATOM 337 CA ILE A 22 2.602 0.325 -2.117 1.00 0.00 C ATOM 338 C ILE A 22 3.440 0.026 -3.373 1.00 0.00 C ATOM 339 O ILE A 22 3.863 0.942 -4.053 1.00 0.00 O ATOM 340 CB ILE A 22 3.298 -0.192 -0.816 1.00 0.00 C ATOM 341 CG1 ILE A 22 2.469 0.252 0.423 1.00 0.00 C ATOM 342 CG2 ILE A 22 4.733 0.387 -0.730 1.00 0.00 C ATOM 343 CD1 ILE A 22 2.935 -0.499 1.677 1.00 0.00 C ATOM 0 H ILE A 22 1.040 -0.908 -1.400 1.00 0.00 H new ATOM 0 HA ILE A 22 2.498 1.409 -2.070 1.00 0.00 H new ATOM 0 HB ILE A 22 3.355 -1.280 -0.838 1.00 0.00 H new ATOM 0 HG12 ILE A 22 2.576 1.326 0.574 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.411 0.059 0.248 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.217 0.026 0.177 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.307 0.067 -1.600 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.685 1.476 -0.707 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.345 -0.176 2.535 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.804 -1.571 1.529 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.988 -0.284 1.860 1.00 0.00 H new ATOM 355 N LYS A 23 3.665 -1.232 -3.665 1.00 0.00 N ATOM 356 CA LYS A 23 4.485 -1.553 -4.886 1.00 0.00 C ATOM 357 C LYS A 23 3.977 -1.070 -6.271 1.00 0.00 C ATOM 358 O LYS A 23 4.802 -0.726 -7.096 1.00 0.00 O ATOM 359 CB LYS A 23 4.697 -3.072 -5.020 1.00 0.00 C ATOM 360 CG LYS A 23 5.409 -3.681 -3.784 1.00 0.00 C ATOM 361 CD LYS A 23 5.950 -5.098 -4.130 1.00 0.00 C ATOM 362 CE LYS A 23 4.870 -5.999 -4.750 1.00 0.00 C ATOM 363 NZ LYS A 23 5.482 -7.286 -5.173 1.00 0.00 N ATOM 0 H LYS A 23 3.329 -2.034 -3.131 1.00 0.00 H new ATOM 0 HA LYS A 23 5.391 -0.983 -4.679 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.732 -3.560 -5.157 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.287 -3.276 -5.913 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.230 -3.035 -3.471 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.714 -3.742 -2.946 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.786 -5.006 -4.824 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.337 -5.568 -3.226 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.075 -6.182 -4.027 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.414 -5.502 -5.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.752 -7.896 -5.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.226 -7.102 -5.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.897 -7.761 -4.346 1.00 0.00 H new ATOM 377 N THR A 24 2.686 -1.044 -6.519 1.00 0.00 N ATOM 378 CA THR A 24 2.181 -0.587 -7.868 1.00 0.00 C ATOM 379 C THR A 24 1.859 0.912 -7.991 1.00 0.00 C ATOM 380 O THR A 24 1.882 1.448 -9.082 1.00 0.00 O ATOM 381 CB THR A 24 0.911 -1.441 -8.226 1.00 0.00 C ATOM 382 OG1 THR A 24 0.709 -1.177 -9.611 1.00 0.00 O ATOM 383 CG2 THR A 24 -0.405 -0.958 -7.561 1.00 0.00 C ATOM 0 H THR A 24 1.961 -1.316 -5.855 1.00 0.00 H new ATOM 0 HA THR A 24 3.001 -0.742 -8.570 1.00 0.00 H new ATOM 0 HB THR A 24 1.091 -2.470 -7.913 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.124 -0.320 -9.845 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.226 -1.607 -7.866 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.299 -0.992 -6.477 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.616 0.065 -7.873 1.00 0.00 H new ATOM 391 N LYS A 25 1.576 1.545 -6.886 1.00 0.00 N ATOM 392 CA LYS A 25 1.240 3.008 -6.876 1.00 0.00 C ATOM 393 C LYS A 25 2.439 3.878 -6.512 1.00 0.00 C ATOM 394 O LYS A 25 2.586 4.954 -7.065 1.00 0.00 O ATOM 395 CB LYS A 25 0.125 3.292 -5.848 1.00 0.00 C ATOM 396 CG LYS A 25 -1.150 2.524 -6.254 1.00 0.00 C ATOM 397 CD LYS A 25 -2.180 2.503 -5.103 1.00 0.00 C ATOM 398 CE LYS A 25 -3.041 3.790 -5.032 1.00 0.00 C ATOM 399 NZ LYS A 25 -3.771 4.007 -6.317 1.00 0.00 N ATOM 0 H LYS A 25 1.562 1.104 -5.966 1.00 0.00 H new ATOM 0 HA LYS A 25 0.917 3.256 -7.887 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.446 2.986 -4.852 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.080 4.362 -5.802 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.594 2.990 -7.134 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.890 1.502 -6.531 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.836 1.641 -5.226 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.655 2.372 -4.157 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.754 3.712 -4.211 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.404 4.649 -4.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.771 4.214 -6.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.346 4.808 -6.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.705 3.150 -6.903 1.00 0.00 H new ATOM 413 N HIS A 26 3.268 3.414 -5.611 1.00 0.00 N ATOM 414 CA HIS A 26 4.451 4.237 -5.214 1.00 0.00 C ATOM 415 C HIS A 26 5.739 3.798 -5.937 1.00 0.00 C ATOM 416 O HIS A 26 6.396 4.641 -6.519 1.00 0.00 O ATOM 417 CB HIS A 26 4.578 4.133 -3.670 1.00 0.00 C ATOM 418 CG HIS A 26 3.269 4.642 -2.994 1.00 0.00 C ATOM 419 ND1 HIS A 26 2.655 5.757 -3.272 1.00 0.00 N ATOM 420 CD2 HIS A 26 2.483 4.073 -1.996 1.00 0.00 C ATOM 421 CE1 HIS A 26 1.593 5.895 -2.540 1.00 0.00 C ATOM 422 NE2 HIS A 26 1.465 4.869 -1.743 1.00 0.00 N ATOM 0 H HIS A 26 3.180 2.514 -5.139 1.00 0.00 H new ATOM 0 HA HIS A 26 4.306 5.275 -5.513 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.769 3.099 -3.381 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.428 4.722 -3.326 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.967 6.431 -3.971 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.677 3.130 -1.507 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.915 6.735 -2.583 1.00 0.00 H new