USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 165 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 13 THR OG1 : rot -7:sc= 0.595 USER MOD Set 1.2: A 15 THR OG1 : rot -20:sc= 1.07 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot -3:sc= 0.107 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N VAL A 3 -8.963 -6.842 -1.190 1.00 0.00 N ATOM 27 CA VAL A 3 -7.798 -7.706 -1.053 1.00 0.00 C ATOM 28 C VAL A 3 -7.064 -7.437 0.256 1.00 0.00 C ATOM 29 O VAL A 3 -7.482 -6.597 1.052 1.00 0.00 O ATOM 30 CB VAL A 3 -6.819 -7.520 -2.230 1.00 0.00 C ATOM 31 CG1 VAL A 3 -7.480 -7.910 -3.543 1.00 0.00 C ATOM 32 CG2 VAL A 3 -6.316 -6.084 -2.285 1.00 0.00 C ATOM 0 HA VAL A 3 -8.163 -8.733 -1.055 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.963 -8.176 -2.072 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.773 -7.772 -4.361 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.786 -8.955 -3.500 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.356 -7.283 -3.710 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.626 -5.972 -3.122 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.160 -5.408 -2.417 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.801 -5.843 -1.355 1.00 0.00 H new ATOM 42 N ARG A 4 -5.966 -8.155 0.471 1.00 0.00 N ATOM 43 CA ARG A 4 -5.172 -7.993 1.683 1.00 0.00 C ATOM 44 C ARG A 4 -3.930 -7.152 1.413 1.00 0.00 C ATOM 45 O ARG A 4 -3.731 -6.659 0.302 1.00 0.00 O ATOM 46 CB ARG A 4 -4.766 -9.360 2.238 1.00 0.00 C ATOM 47 CG ARG A 4 -5.943 -10.205 2.695 1.00 0.00 C ATOM 48 CD ARG A 4 -6.729 -9.515 3.800 1.00 0.00 C ATOM 49 NE ARG A 4 -5.900 -9.244 4.973 1.00 0.00 N ATOM 50 CZ ARG A 4 -6.299 -8.511 6.009 1.00 0.00 C ATOM 51 NH1 ARG A 4 -7.513 -7.974 6.022 1.00 0.00 N ATOM 52 NH2 ARG A 4 -5.482 -8.312 7.034 1.00 0.00 N ATOM 0 H ARG A 4 -5.606 -8.854 -0.178 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.784 -7.475 2.421 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.214 -9.905 1.472 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.086 -9.215 3.078 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.601 -10.403 1.849 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.583 -11.170 3.051 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.140 -8.579 3.422 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.574 -10.140 4.089 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.960 -9.640 4.999 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.145 -8.123 5.235 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.814 -7.413 6.819 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.548 -8.721 7.028 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.788 -7.750 7.828 1.00 0.00 H new ATOM 66 N GLN A 5 -3.097 -6.988 2.436 1.00 0.00 N ATOM 67 CA GLN A 5 -1.876 -6.203 2.308 1.00 0.00 C ATOM 68 C GLN A 5 -0.667 -7.104 2.063 1.00 0.00 C ATOM 69 O GLN A 5 -0.797 -8.326 1.984 1.00 0.00 O ATOM 70 CB GLN A 5 -1.651 -5.363 3.566 1.00 0.00 C ATOM 71 CG GLN A 5 -1.505 -6.191 4.832 1.00 0.00 C ATOM 72 CD GLN A 5 -1.290 -5.335 6.067 1.00 0.00 C ATOM 73 OE1 GLN A 5 -2.244 -4.935 6.733 1.00 0.00 O ATOM 74 NE2 GLN A 5 -0.031 -5.048 6.376 1.00 0.00 N ATOM 0 H GLN A 5 -3.246 -7.388 3.362 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.991 -5.540 1.450 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.755 -4.757 3.433 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.487 -4.674 3.687 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.398 -6.801 4.968 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.665 -6.876 4.719 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.730 -5.401 5.795 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.175 -4.475 7.194 1.00 0.00 H new ATOM 83 N TRP A 6 0.504 -6.490 1.944 1.00 0.00 N ATOM 84 CA TRP A 6 1.738 -7.229 1.707 1.00 0.00 C ATOM 85 C TRP A 6 2.952 -6.315 1.911 1.00 0.00 C ATOM 86 O TRP A 6 2.870 -5.323 2.634 1.00 0.00 O ATOM 87 CB TRP A 6 1.725 -7.831 0.296 1.00 0.00 C ATOM 88 CG TRP A 6 1.853 -6.812 -0.794 1.00 0.00 C ATOM 89 CD1 TRP A 6 1.023 -5.755 -1.022 1.00 0.00 C ATOM 90 CD2 TRP A 6 2.865 -6.755 -1.806 1.00 0.00 C ATOM 91 NE1 TRP A 6 1.451 -5.043 -2.115 1.00 0.00 N ATOM 92 CE2 TRP A 6 2.582 -5.636 -2.615 1.00 0.00 C ATOM 93 CE3 TRP A 6 3.983 -7.537 -2.108 1.00 0.00 C ATOM 94 CZ2 TRP A 6 3.375 -5.283 -3.702 1.00 0.00 C ATOM 95 CZ3 TRP A 6 4.770 -7.184 -3.190 1.00 0.00 C ATOM 96 CH2 TRP A 6 4.463 -6.067 -3.974 1.00 0.00 C ATOM 0 H TRP A 6 0.625 -5.479 2.008 1.00 0.00 H new ATOM 0 HA TRP A 6 1.811 -8.046 2.425 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.541 -8.548 0.209 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.797 -8.386 0.156 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.154 -5.513 -0.428 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.001 -4.209 -2.493 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.228 -8.401 -1.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.140 -4.421 -4.309 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 5.636 -7.781 -3.433 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.098 -5.818 -4.811 1.00 0.00 H new ATOM 107 N SER A 7 4.075 -6.650 1.278 1.00 0.00 N ATOM 108 CA SER A 7 5.292 -5.856 1.412 1.00 0.00 C ATOM 109 C SER A 7 5.406 -4.815 0.300 1.00 0.00 C ATOM 110 O SER A 7 6.505 -4.382 -0.044 1.00 0.00 O ATOM 111 CB SER A 7 6.520 -6.768 1.395 1.00 0.00 C ATOM 112 OG SER A 7 6.596 -7.497 0.182 1.00 0.00 O ATOM 0 H SER A 7 4.166 -7.463 0.669 1.00 0.00 H new ATOM 0 HA SER A 7 5.242 -5.330 2.365 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.423 -6.170 1.521 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.475 -7.459 2.236 1.00 0.00 H new ATOM 0 HG SER A 7 5.813 -7.294 -0.371 1.00 0.00 H new ATOM 118 N GLY A 8 4.266 -4.411 -0.254 1.00 0.00 N ATOM 119 CA GLY A 8 4.273 -3.423 -1.317 1.00 0.00 C ATOM 120 C GLY A 8 4.486 -2.015 -0.799 1.00 0.00 C ATOM 121 O GLY A 8 5.077 -1.179 -1.478 1.00 0.00 O ATOM 0 H GLY A 8 3.341 -4.749 0.013 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.060 -3.667 -2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.328 -3.469 -1.857 1.00 0.00 H new ATOM 125 N TYR A 9 4.005 -1.753 0.412 1.00 0.00 N ATOM 126 CA TYR A 9 4.140 -0.433 1.019 1.00 0.00 C ATOM 127 C TYR A 9 5.570 0.086 0.903 1.00 0.00 C ATOM 128 O TYR A 9 6.500 -0.490 1.465 1.00 0.00 O ATOM 129 CB TYR A 9 3.717 -0.477 2.487 1.00 0.00 C ATOM 130 CG TYR A 9 3.875 0.845 3.204 1.00 0.00 C ATOM 131 CD1 TYR A 9 2.911 1.839 3.090 1.00 0.00 C ATOM 132 CD2 TYR A 9 4.992 1.099 3.990 1.00 0.00 C ATOM 133 CE1 TYR A 9 3.055 3.049 3.742 1.00 0.00 C ATOM 134 CE2 TYR A 9 5.143 2.307 4.645 1.00 0.00 C ATOM 135 CZ TYR A 9 4.172 3.277 4.517 1.00 0.00 C ATOM 136 OH TYR A 9 4.319 4.482 5.167 1.00 0.00 O ATOM 0 H TYR A 9 3.519 -2.436 0.992 1.00 0.00 H new ATOM 0 HA TYR A 9 3.485 0.251 0.479 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.675 -0.790 2.547 1.00 0.00 H new ATOM 0 HB3 TYR A 9 4.307 -1.234 3.004 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.036 1.663 2.482 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.754 0.341 4.091 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.297 3.812 3.645 1.00 0.00 H new ATOM 0 HE2 TYR A 9 6.016 2.490 5.253 1.00 0.00 H new ATOM 0 HH TYR A 9 5.159 4.481 5.671 1.00 0.00 H new ATOM 146 N ASP A 10 5.733 1.181 0.168 1.00 0.00 N ATOM 147 CA ASP A 10 7.044 1.788 -0.024 1.00 0.00 C ATOM 148 C ASP A 10 7.230 2.994 0.894 1.00 0.00 C ATOM 149 O ASP A 10 6.803 4.100 0.566 1.00 0.00 O ATOM 150 CB ASP A 10 7.225 2.216 -1.482 1.00 0.00 C ATOM 151 CG ASP A 10 6.015 2.950 -2.029 1.00 0.00 C ATOM 152 OD1 ASP A 10 5.870 4.155 -1.737 1.00 0.00 O ATOM 153 OD2 ASP A 10 5.213 2.318 -2.748 1.00 0.00 O ATOM 0 H ASP A 10 4.971 1.667 -0.305 1.00 0.00 H new ATOM 0 HA ASP A 10 7.798 1.042 0.227 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.102 2.858 -1.562 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.418 1.335 -2.094 1.00 0.00 H new ATOM 158 N PRO A 11 7.866 2.796 2.062 1.00 0.00 N ATOM 159 CA PRO A 11 8.104 3.882 3.016 1.00 0.00 C ATOM 160 C PRO A 11 9.006 4.969 2.440 1.00 0.00 C ATOM 161 O PRO A 11 9.067 6.080 2.964 1.00 0.00 O ATOM 162 CB PRO A 11 8.787 3.190 4.200 1.00 0.00 C ATOM 163 CG PRO A 11 9.314 1.904 3.666 1.00 0.00 C ATOM 164 CD PRO A 11 8.398 1.507 2.542 1.00 0.00 C ATOM 0 HA PRO A 11 7.179 4.390 3.287 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.591 3.806 4.602 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.081 3.017 5.012 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.338 2.021 3.310 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.332 1.139 4.442 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.934 0.976 1.756 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.602 0.847 2.887 1.00 0.00 H new ATOM 172 N ARG A 12 9.705 4.643 1.355 1.00 0.00 N ATOM 173 CA ARG A 12 10.597 5.597 0.709 1.00 0.00 C ATOM 174 C ARG A 12 9.818 6.810 0.214 1.00 0.00 C ATOM 175 O ARG A 12 10.306 7.939 0.266 1.00 0.00 O ATOM 176 CB ARG A 12 11.337 4.934 -0.456 1.00 0.00 C ATOM 177 CG ARG A 12 10.416 4.268 -1.465 1.00 0.00 C ATOM 178 CD ARG A 12 11.200 3.662 -2.617 1.00 0.00 C ATOM 179 NE ARG A 12 12.137 2.638 -2.160 1.00 0.00 N ATOM 180 CZ ARG A 12 12.945 1.958 -2.971 1.00 0.00 C ATOM 181 NH1 ARG A 12 12.934 2.191 -4.278 1.00 0.00 N ATOM 182 NH2 ARG A 12 13.769 1.046 -2.474 1.00 0.00 N ATOM 0 H ARG A 12 9.670 3.727 0.907 1.00 0.00 H new ATOM 0 HA ARG A 12 11.329 5.931 1.444 1.00 0.00 H new ATOM 0 HB2 ARG A 12 11.939 5.685 -0.967 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.027 4.189 -0.060 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.834 3.490 -0.970 1.00 0.00 H new ATOM 0 HG3 ARG A 12 9.707 5.000 -1.851 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.508 3.225 -3.337 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.747 4.448 -3.137 1.00 0.00 H new ATOM 0 HE ARG A 12 12.174 2.432 -1.162 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.304 2.894 -4.665 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.555 1.667 -4.895 1.00 0.00 H new ATOM 0 HH21 ARG A 12 13.784 0.865 -1.470 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.388 0.525 -3.095 1.00 0.00 H new ATOM 196 N THR A 13 8.600 6.569 -0.266 1.00 0.00 N ATOM 197 CA THR A 13 7.749 7.645 -0.761 1.00 0.00 C ATOM 198 C THR A 13 6.415 7.680 -0.022 1.00 0.00 C ATOM 199 O THR A 13 5.480 8.364 -0.438 1.00 0.00 O ATOM 200 CB THR A 13 7.490 7.511 -2.272 1.00 0.00 C ATOM 201 OG1 THR A 13 6.806 6.285 -2.548 1.00 0.00 O ATOM 202 CG2 THR A 13 8.797 7.553 -3.049 1.00 0.00 C ATOM 0 H THR A 13 8.182 5.640 -0.322 1.00 0.00 H new ATOM 0 HA THR A 13 8.283 8.577 -0.577 1.00 0.00 H new ATOM 0 HB THR A 13 6.869 8.350 -2.586 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.748 5.751 -1.728 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.590 7.457 -4.115 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.301 8.501 -2.862 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.438 6.732 -2.728 1.00 0.00 H new ATOM 210 N GLY A 14 6.339 6.939 1.075 1.00 0.00 N ATOM 211 CA GLY A 14 5.124 6.897 1.871 1.00 0.00 C ATOM 212 C GLY A 14 3.893 6.557 1.053 1.00 0.00 C ATOM 213 O GLY A 14 2.889 7.266 1.108 1.00 0.00 O ATOM 0 H GLY A 14 7.101 6.362 1.431 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.241 6.159 2.665 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.978 7.864 2.353 1.00 0.00 H new ATOM 217 N THR A 15 3.969 5.468 0.295 1.00 0.00 N ATOM 218 CA THR A 15 2.851 5.036 -0.534 1.00 0.00 C ATOM 219 C THR A 15 2.947 3.546 -0.844 1.00 0.00 C ATOM 220 O THR A 15 3.854 2.862 -0.373 1.00 0.00 O ATOM 221 CB THR A 15 2.796 5.817 -1.861 1.00 0.00 C ATOM 222 OG1 THR A 15 4.015 5.635 -2.590 1.00 0.00 O ATOM 223 CG2 THR A 15 2.568 7.301 -1.609 1.00 0.00 C ATOM 0 H THR A 15 4.793 4.869 0.238 1.00 0.00 H new ATOM 0 HA THR A 15 1.942 5.235 0.033 1.00 0.00 H new ATOM 0 HB THR A 15 1.962 5.431 -2.447 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.721 5.340 -1.978 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.533 7.831 -2.561 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.624 7.440 -1.082 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.383 7.697 -1.003 1.00 0.00 H new ATOM 231 N TRP A 16 2.002 3.048 -1.632 1.00 0.00 N ATOM 232 CA TRP A 16 1.983 1.640 -2.010 1.00 0.00 C ATOM 233 C TRP A 16 2.319 1.479 -3.490 1.00 0.00 C ATOM 234 O TRP A 16 2.137 2.407 -4.279 1.00 0.00 O ATOM 235 CB TRP A 16 0.617 1.026 -1.703 1.00 0.00 C ATOM 236 CG TRP A 16 0.304 0.980 -0.237 1.00 0.00 C ATOM 237 CD1 TRP A 16 -0.169 2.004 0.532 1.00 0.00 C ATOM 238 CD2 TRP A 16 0.444 -0.147 0.636 1.00 0.00 C ATOM 239 NE1 TRP A 16 -0.332 1.583 1.830 1.00 0.00 N ATOM 240 CE2 TRP A 16 0.037 0.266 1.919 1.00 0.00 C ATOM 241 CE3 TRP A 16 0.874 -1.466 0.457 1.00 0.00 C ATOM 242 CZ2 TRP A 16 0.046 -0.591 3.015 1.00 0.00 C ATOM 243 CZ3 TRP A 16 0.882 -2.317 1.547 1.00 0.00 C ATOM 244 CH2 TRP A 16 0.471 -1.876 2.812 1.00 0.00 C ATOM 0 H TRP A 16 1.238 3.599 -2.022 1.00 0.00 H new ATOM 0 HA TRP A 16 2.739 1.115 -1.426 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.155 1.600 -2.215 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.582 0.014 -2.107 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.384 3.000 0.173 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -0.672 2.157 2.601 1.00 0.00 H new ATOM 0 HE3 TRP A 16 1.194 -1.813 -0.514 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.271 -0.254 3.991 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.210 -3.338 1.421 1.00 0.00 H new ATOM 0 HH2 TRP A 16 0.490 -2.564 3.644 1.00 0.00 H new ATOM 255 N ARG A 17 2.808 0.301 -3.861 1.00 0.00 N ATOM 256 CA ARG A 17 3.180 0.035 -5.246 1.00 0.00 C ATOM 257 C ARG A 17 1.982 0.177 -6.187 1.00 0.00 C ATOM 258 O ARG A 17 1.776 1.236 -6.780 1.00 0.00 O ATOM 259 CB ARG A 17 3.811 -1.355 -5.374 1.00 0.00 C ATOM 260 CG ARG A 17 5.157 -1.470 -4.679 1.00 0.00 C ATOM 261 CD ARG A 17 5.845 -2.786 -4.999 1.00 0.00 C ATOM 262 NE ARG A 17 6.116 -2.927 -6.427 1.00 0.00 N ATOM 263 CZ ARG A 17 6.690 -3.999 -6.972 1.00 0.00 C ATOM 264 NH1 ARG A 17 7.055 -5.024 -6.210 1.00 0.00 N ATOM 265 NH2 ARG A 17 6.900 -4.047 -8.279 1.00 0.00 N ATOM 0 H ARG A 17 2.956 -0.483 -3.225 1.00 0.00 H new ATOM 0 HA ARG A 17 3.918 0.780 -5.542 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.129 -2.096 -4.956 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.934 -1.595 -6.430 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.796 -0.642 -4.985 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.018 -1.385 -3.601 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.781 -2.850 -4.444 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.219 -3.613 -4.665 1.00 0.00 H new ATOM 0 HE ARG A 17 5.850 -2.159 -7.044 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.896 -4.993 -5.203 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.494 -5.842 -6.632 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.622 -3.263 -8.869 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.339 -4.868 -8.695 1.00 0.00 H new ATOM 279 N SER A 18 1.194 -0.884 -6.325 1.00 0.00 N ATOM 280 CA SER A 18 0.029 -0.856 -7.203 1.00 0.00 C ATOM 281 C SER A 18 -0.841 -2.096 -7.012 1.00 0.00 C ATOM 282 O SER A 18 -2.067 -2.010 -7.018 1.00 0.00 O ATOM 283 CB SER A 18 0.469 -0.749 -8.664 1.00 0.00 C ATOM 284 OG SER A 18 -0.649 -0.725 -9.534 1.00 0.00 O ATOM 0 H SER A 18 1.340 -1.771 -5.842 1.00 0.00 H new ATOM 0 HA SER A 18 -0.565 0.020 -6.940 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.061 0.155 -8.803 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.112 -1.593 -8.916 1.00 0.00 H new ATOM 0 HG SER A 18 -0.340 -0.655 -10.461 1.00 0.00 H new ATOM 290 N SER A 19 -0.195 -3.248 -6.845 1.00 0.00 N ATOM 291 CA SER A 19 -0.907 -4.511 -6.658 1.00 0.00 C ATOM 292 C SER A 19 -2.041 -4.367 -5.646 1.00 0.00 C ATOM 293 O SER A 19 -3.081 -5.012 -5.770 1.00 0.00 O ATOM 294 CB SER A 19 0.062 -5.602 -6.198 1.00 0.00 C ATOM 295 OG SER A 19 -0.608 -6.837 -6.017 1.00 0.00 O ATOM 0 H SER A 19 0.821 -3.333 -6.835 1.00 0.00 H new ATOM 0 HA SER A 19 -1.341 -4.793 -7.618 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.857 -5.721 -6.934 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.536 -5.301 -5.263 1.00 0.00 H new ATOM 0 HG SER A 19 0.034 -7.518 -5.725 1.00 0.00 H new ATOM 301 N ILE A 20 -1.833 -3.514 -4.649 1.00 0.00 N ATOM 302 CA ILE A 20 -2.838 -3.282 -3.619 1.00 0.00 C ATOM 303 C ILE A 20 -3.161 -1.797 -3.502 1.00 0.00 C ATOM 304 O ILE A 20 -2.347 -0.944 -3.860 1.00 0.00 O ATOM 305 CB ILE A 20 -2.368 -3.810 -2.249 1.00 0.00 C ATOM 306 CG1 ILE A 20 -1.931 -5.272 -2.365 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.473 -3.666 -1.213 1.00 0.00 C ATOM 308 CD1 ILE A 20 -3.044 -6.203 -2.793 1.00 0.00 C ATOM 0 H ILE A 20 -0.977 -2.972 -4.533 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.736 -3.824 -3.916 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.514 -3.216 -1.924 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.113 -5.343 -3.082 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.541 -5.604 -1.403 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.123 -4.044 -0.252 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.743 -2.615 -1.113 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.346 -4.236 -1.531 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.662 -7.222 -2.854 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.853 -6.162 -2.064 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.419 -5.897 -3.769 1.00 0.00 H new ATOM 320 N ALA A 21 -4.354 -1.490 -3.000 1.00 0.00 N ATOM 321 CA ALA A 21 -4.784 -0.105 -2.837 1.00 0.00 C ATOM 322 C ALA A 21 -3.746 0.711 -2.074 1.00 0.00 C ATOM 323 O ALA A 21 -3.240 0.279 -1.038 1.00 0.00 O ATOM 324 CB ALA A 21 -6.127 -0.049 -2.127 1.00 0.00 C ATOM 0 H ALA A 21 -5.040 -2.182 -2.699 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.891 0.332 -3.830 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.435 0.990 -2.012 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.872 -0.586 -2.715 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.038 -0.512 -1.144 1.00 0.00 H new ATOM 330 N TYR A 22 -3.430 1.893 -2.594 1.00 0.00 N ATOM 331 CA TYR A 22 -2.450 2.768 -1.962 1.00 0.00 C ATOM 332 C TYR A 22 -3.131 3.826 -1.104 1.00 0.00 C ATOM 333 O TYR A 22 -4.359 3.881 -1.024 1.00 0.00 O ATOM 334 CB TYR A 22 -1.576 3.443 -3.022 1.00 0.00 C ATOM 335 CG TYR A 22 -2.348 4.331 -3.970 1.00 0.00 C ATOM 336 CD1 TYR A 22 -2.983 3.802 -5.088 1.00 0.00 C ATOM 337 CD2 TYR A 22 -2.441 5.699 -3.749 1.00 0.00 C ATOM 338 CE1 TYR A 22 -3.689 4.613 -5.956 1.00 0.00 C ATOM 339 CE2 TYR A 22 -3.146 6.516 -4.612 1.00 0.00 C ATOM 340 CZ TYR A 22 -3.766 5.968 -5.714 1.00 0.00 C ATOM 341 OH TYR A 22 -4.470 6.778 -6.577 1.00 0.00 O ATOM 0 H TYR A 22 -3.838 2.266 -3.451 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.821 2.154 -1.317 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.810 4.037 -2.524 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.059 2.675 -3.597 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.924 2.741 -5.281 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.954 6.132 -2.888 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.178 4.187 -6.820 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.211 7.578 -4.424 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.427 7.705 -6.263 1.00 0.00 H new ATOM 351 N GLY A 23 -2.326 4.667 -0.466 1.00 0.00 N ATOM 352 CA GLY A 23 -2.866 5.716 0.380 1.00 0.00 C ATOM 353 C GLY A 23 -3.073 5.259 1.811 1.00 0.00 C ATOM 354 O GLY A 23 -2.550 5.867 2.745 1.00 0.00 O ATOM 0 H GLY A 23 -1.308 4.642 -0.519 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.190 6.571 0.369 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.817 6.056 -0.031 1.00 0.00 H new ATOM 358 N GLY A 24 -3.838 4.186 1.984 1.00 0.00 N ATOM 359 CA GLY A 24 -4.100 3.667 3.314 1.00 0.00 C ATOM 360 C GLY A 24 -3.673 2.220 3.467 1.00 0.00 C ATOM 361 O GLY A 24 -2.543 1.937 3.863 1.00 0.00 O ATOM 0 H GLY A 24 -4.281 3.666 1.227 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.575 4.277 4.049 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.165 3.753 3.531 1.00 0.00 H new ATOM 365 N GLY A 25 -4.583 1.301 3.154 1.00 0.00 N ATOM 366 CA GLY A 25 -4.276 -0.112 3.267 1.00 0.00 C ATOM 367 C GLY A 25 -4.948 -0.757 4.463 1.00 0.00 C ATOM 368 O GLY A 25 -4.382 -1.726 5.010 1.00 0.00 O ATOM 369 OXT GLY A 25 -6.041 -0.293 4.851 1.00 0.00 O ATOM 0 H GLY A 25 -5.525 1.511 2.825 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.591 -0.623 2.357 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.197 -0.241 3.347 1.00 0.00 H new