USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 232 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 Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 102:sc= 1.24 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.0175 X(o=-0.017,f=-0.4) USER MOD Single : A 73 SER OG : rot 94:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 15 88.803 -17.547 6.215 1.00 0.00 N ATOM 36 CA LEU A 15 90.133 -16.982 6.395 1.00 0.00 C ATOM 37 C LEU A 15 90.685 -16.487 5.064 1.00 0.00 C ATOM 38 O LEU A 15 91.487 -15.554 5.021 1.00 0.00 O ATOM 39 CB LEU A 15 91.077 -18.023 7.000 1.00 0.00 C ATOM 40 CG LEU A 15 91.277 -19.283 6.154 1.00 0.00 C ATOM 41 CD1 LEU A 15 92.454 -19.106 5.207 1.00 0.00 C ATOM 42 CD2 LEU A 15 91.487 -20.496 7.048 1.00 0.00 C ATOM 0 HA LEU A 15 90.058 -16.137 7.079 1.00 0.00 H new ATOM 0 HB2 LEU A 15 92.048 -17.557 7.167 1.00 0.00 H new ATOM 0 HB3 LEU A 15 90.692 -18.316 7.977 1.00 0.00 H new ATOM 0 HG LEU A 15 90.379 -19.447 5.559 1.00 0.00 H new ATOM 0 HD11 LEU A 15 92.582 -20.011 4.613 1.00 0.00 H new ATOM 0 HD12 LEU A 15 92.264 -18.261 4.545 1.00 0.00 H new ATOM 0 HD13 LEU A 15 93.360 -18.919 5.784 1.00 0.00 H new ATOM 0 HD21 LEU A 15 91.628 -21.383 6.430 1.00 0.00 H new ATOM 0 HD22 LEU A 15 92.370 -20.342 7.669 1.00 0.00 H new ATOM 0 HD23 LEU A 15 90.614 -20.633 7.686 1.00 0.00 H new ATOM 54 N THR A 16 90.242 -17.113 3.976 1.00 0.00 N ATOM 55 CA THR A 16 90.687 -16.729 2.642 1.00 0.00 C ATOM 56 C THR A 16 90.012 -15.438 2.204 1.00 0.00 C ATOM 57 O THR A 16 90.578 -14.662 1.431 1.00 0.00 O ATOM 58 CB THR A 16 90.389 -17.845 1.639 1.00 0.00 C ATOM 59 OG1 THR A 16 90.657 -19.114 2.207 1.00 0.00 O ATOM 60 CG2 THR A 16 91.194 -17.734 0.362 1.00 0.00 C ATOM 0 H THR A 16 89.577 -17.886 3.993 1.00 0.00 H new ATOM 0 HA THR A 16 91.764 -16.564 2.674 1.00 0.00 H new ATOM 0 HB THR A 16 89.333 -17.737 1.393 1.00 0.00 H new ATOM 0 HG1 THR A 16 90.459 -19.815 1.551 1.00 0.00 H new ATOM 0 HG21 THR A 16 90.934 -18.556 -0.305 1.00 0.00 H new ATOM 0 HG22 THR A 16 90.971 -16.786 -0.127 1.00 0.00 H new ATOM 0 HG23 THR A 16 92.257 -17.780 0.597 1.00 0.00 H new ATOM 68 N GLN A 17 88.804 -15.201 2.705 1.00 0.00 N ATOM 69 CA GLN A 17 88.070 -13.993 2.365 1.00 0.00 C ATOM 70 C GLN A 17 88.827 -12.764 2.856 1.00 0.00 C ATOM 71 O GLN A 17 89.078 -11.831 2.093 1.00 0.00 O ATOM 72 CB GLN A 17 86.651 -14.040 2.954 1.00 0.00 C ATOM 73 CG GLN A 17 86.452 -13.176 4.193 1.00 0.00 C ATOM 74 CD GLN A 17 84.989 -12.935 4.509 1.00 0.00 C ATOM 75 OE1 GLN A 17 84.303 -13.811 5.035 1.00 0.00 O ATOM 76 NE2 GLN A 17 84.502 -11.741 4.187 1.00 0.00 N ATOM 0 H GLN A 17 88.316 -15.828 3.345 1.00 0.00 H new ATOM 0 HA GLN A 17 87.980 -13.929 1.281 1.00 0.00 H new ATOM 0 HB2 GLN A 17 85.943 -13.723 2.188 1.00 0.00 H new ATOM 0 HB3 GLN A 17 86.409 -15.073 3.204 1.00 0.00 H new ATOM 0 HG2 GLN A 17 86.930 -13.657 5.047 1.00 0.00 H new ATOM 0 HG3 GLN A 17 86.951 -12.218 4.047 1.00 0.00 H new ATOM 0 HE21 GLN A 17 85.107 -11.044 3.752 1.00 0.00 H new ATOM 0 HE22 GLN A 17 83.524 -11.522 4.375 1.00 0.00 H new ATOM 85 N VAL A 18 89.198 -12.774 4.136 1.00 0.00 N ATOM 86 CA VAL A 18 89.936 -11.660 4.717 1.00 0.00 C ATOM 87 C VAL A 18 91.264 -11.500 4.004 1.00 0.00 C ATOM 88 O VAL A 18 91.735 -10.386 3.788 1.00 0.00 O ATOM 89 CB VAL A 18 90.202 -11.842 6.225 1.00 0.00 C ATOM 90 CG1 VAL A 18 90.391 -10.490 6.896 1.00 0.00 C ATOM 91 CG2 VAL A 18 89.076 -12.619 6.895 1.00 0.00 C ATOM 0 H VAL A 18 89.000 -13.537 4.784 1.00 0.00 H new ATOM 0 HA VAL A 18 89.316 -10.772 4.593 1.00 0.00 H new ATOM 0 HB VAL A 18 91.119 -12.420 6.338 1.00 0.00 H new ATOM 0 HG11 VAL A 18 90.578 -10.635 7.960 1.00 0.00 H new ATOM 0 HG12 VAL A 18 91.240 -9.976 6.445 1.00 0.00 H new ATOM 0 HG13 VAL A 18 89.491 -9.889 6.764 1.00 0.00 H new ATOM 0 HG21 VAL A 18 89.293 -12.731 7.957 1.00 0.00 H new ATOM 0 HG22 VAL A 18 88.137 -12.079 6.771 1.00 0.00 H new ATOM 0 HG23 VAL A 18 88.991 -13.604 6.437 1.00 0.00 H new ATOM 101 N LYS A 19 91.856 -12.626 3.619 1.00 0.00 N ATOM 102 CA LYS A 19 93.122 -12.608 2.906 1.00 0.00 C ATOM 103 C LYS A 19 93.000 -11.754 1.652 1.00 0.00 C ATOM 104 O LYS A 19 93.985 -11.198 1.167 1.00 0.00 O ATOM 105 CB LYS A 19 93.554 -14.030 2.539 1.00 0.00 C ATOM 106 CG LYS A 19 94.437 -14.687 3.587 1.00 0.00 C ATOM 107 CD LYS A 19 94.996 -16.012 3.092 1.00 0.00 C ATOM 108 CE LYS A 19 96.036 -15.805 2.001 1.00 0.00 C ATOM 109 NZ LYS A 19 97.154 -16.782 2.108 1.00 0.00 N ATOM 0 H LYS A 19 91.478 -13.558 3.789 1.00 0.00 H new ATOM 0 HA LYS A 19 93.882 -12.176 3.557 1.00 0.00 H new ATOM 0 HB2 LYS A 19 92.666 -14.643 2.388 1.00 0.00 H new ATOM 0 HB3 LYS A 19 94.089 -14.005 1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 19 95.258 -14.018 3.844 1.00 0.00 H new ATOM 0 HG3 LYS A 19 93.862 -14.851 4.498 1.00 0.00 H new ATOM 0 HD2 LYS A 19 95.444 -16.553 3.925 1.00 0.00 H new ATOM 0 HD3 LYS A 19 94.184 -16.631 2.710 1.00 0.00 H new ATOM 0 HE2 LYS A 19 95.562 -15.901 1.024 1.00 0.00 H new ATOM 0 HE3 LYS A 19 96.432 -14.791 2.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 97.841 -16.608 1.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 97.623 -16.673 3.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 96.780 -17.749 2.022 1.00 0.00 H new ATOM 123 N GLU A 20 91.776 -11.639 1.141 1.00 0.00 N ATOM 124 CA GLU A 20 91.522 -10.833 -0.045 1.00 0.00 C ATOM 125 C GLU A 20 91.454 -9.353 0.326 1.00 0.00 C ATOM 126 O GLU A 20 91.586 -8.480 -0.532 1.00 0.00 O ATOM 127 CB GLU A 20 90.217 -11.263 -0.716 1.00 0.00 C ATOM 128 CG GLU A 20 90.224 -12.707 -1.190 1.00 0.00 C ATOM 129 CD GLU A 20 88.853 -13.183 -1.630 1.00 0.00 C ATOM 130 OE1 GLU A 20 87.915 -13.133 -0.806 1.00 0.00 O ATOM 131 OE2 GLU A 20 88.718 -13.606 -2.797 1.00 0.00 O ATOM 0 H GLU A 20 90.949 -12.093 1.530 1.00 0.00 H new ATOM 0 HA GLU A 20 92.342 -10.985 -0.746 1.00 0.00 H new ATOM 0 HB2 GLU A 20 89.394 -11.124 -0.015 1.00 0.00 H new ATOM 0 HB3 GLU A 20 90.024 -10.611 -1.568 1.00 0.00 H new ATOM 0 HG2 GLU A 20 90.924 -12.810 -2.019 1.00 0.00 H new ATOM 0 HG3 GLU A 20 90.586 -13.348 -0.386 1.00 0.00 H new ATOM 138 N SER A 21 91.247 -9.081 1.613 1.00 0.00 N ATOM 139 CA SER A 21 91.158 -7.719 2.111 1.00 0.00 C ATOM 140 C SER A 21 92.445 -7.310 2.817 1.00 0.00 C ATOM 141 O SER A 21 93.046 -6.290 2.482 1.00 0.00 O ATOM 142 CB SER A 21 89.987 -7.600 3.077 1.00 0.00 C ATOM 143 OG SER A 21 89.007 -6.701 2.589 1.00 0.00 O ATOM 0 H SER A 21 91.138 -9.796 2.332 1.00 0.00 H new ATOM 0 HA SER A 21 91.004 -7.054 1.261 1.00 0.00 H new ATOM 0 HB2 SER A 21 89.539 -8.582 3.231 1.00 0.00 H new ATOM 0 HB3 SER A 21 90.347 -7.258 4.047 1.00 0.00 H new ATOM 0 HG SER A 21 88.266 -6.646 3.228 1.00 0.00 H new ATOM 149 N LEU A 22 92.876 -8.113 3.792 1.00 0.00 N ATOM 150 CA LEU A 22 94.101 -7.817 4.525 1.00 0.00 C ATOM 151 C LEU A 22 95.279 -7.728 3.563 1.00 0.00 C ATOM 152 O LEU A 22 96.306 -7.122 3.871 1.00 0.00 O ATOM 153 CB LEU A 22 94.367 -8.882 5.589 1.00 0.00 C ATOM 154 CG LEU A 22 94.479 -10.310 5.058 1.00 0.00 C ATOM 155 CD1 LEU A 22 95.934 -10.670 4.801 1.00 0.00 C ATOM 156 CD2 LEU A 22 93.848 -11.294 6.032 1.00 0.00 C ATOM 0 H LEU A 22 92.398 -8.964 4.088 1.00 0.00 H new ATOM 0 HA LEU A 22 93.979 -6.856 5.025 1.00 0.00 H new ATOM 0 HB2 LEU A 22 95.291 -8.631 6.110 1.00 0.00 H new ATOM 0 HB3 LEU A 22 93.565 -8.846 6.326 1.00 0.00 H new ATOM 0 HG LEU A 22 93.938 -10.369 4.113 1.00 0.00 H new ATOM 0 HD11 LEU A 22 95.995 -11.691 4.423 1.00 0.00 H new ATOM 0 HD12 LEU A 22 96.354 -9.985 4.065 1.00 0.00 H new ATOM 0 HD13 LEU A 22 96.498 -10.593 5.731 1.00 0.00 H new ATOM 0 HD21 LEU A 22 93.938 -12.306 5.636 1.00 0.00 H new ATOM 0 HD22 LEU A 22 94.359 -11.233 6.993 1.00 0.00 H new ATOM 0 HD23 LEU A 22 92.794 -11.049 6.166 1.00 0.00 H new ATOM 168 N SER A 23 95.112 -8.327 2.389 1.00 0.00 N ATOM 169 CA SER A 23 96.145 -8.310 1.365 1.00 0.00 C ATOM 170 C SER A 23 95.849 -7.236 0.322 1.00 0.00 C ATOM 171 O SER A 23 96.747 -6.789 -0.391 1.00 0.00 O ATOM 172 CB SER A 23 96.250 -9.679 0.690 1.00 0.00 C ATOM 173 OG SER A 23 97.482 -9.816 0.003 1.00 0.00 O ATOM 0 H SER A 23 94.266 -8.832 2.124 1.00 0.00 H new ATOM 0 HA SER A 23 97.096 -8.079 1.844 1.00 0.00 H new ATOM 0 HB2 SER A 23 96.159 -10.465 1.439 1.00 0.00 H new ATOM 0 HB3 SER A 23 95.424 -9.807 -0.009 1.00 0.00 H new ATOM 0 HG SER A 23 97.525 -10.700 -0.418 1.00 0.00 H new ATOM 179 N SER A 24 94.586 -6.817 0.241 1.00 0.00 N ATOM 180 CA SER A 24 94.189 -5.789 -0.716 1.00 0.00 C ATOM 181 C SER A 24 94.384 -4.391 -0.134 1.00 0.00 C ATOM 182 O SER A 24 94.177 -3.390 -0.820 1.00 0.00 O ATOM 183 CB SER A 24 92.733 -5.984 -1.137 1.00 0.00 C ATOM 184 OG SER A 24 92.626 -6.936 -2.182 1.00 0.00 O ATOM 0 H SER A 24 93.827 -7.172 0.823 1.00 0.00 H new ATOM 0 HA SER A 24 94.827 -5.886 -1.594 1.00 0.00 H new ATOM 0 HB2 SER A 24 92.145 -6.312 -0.280 1.00 0.00 H new ATOM 0 HB3 SER A 24 92.315 -5.032 -1.464 1.00 0.00 H new ATOM 0 HG SER A 24 92.318 -7.791 -1.815 1.00 0.00 H new ATOM 190 N TYR A 25 94.796 -4.329 1.127 1.00 0.00 N ATOM 191 CA TYR A 25 95.035 -3.056 1.793 1.00 0.00 C ATOM 192 C TYR A 25 96.504 -2.928 2.183 1.00 0.00 C ATOM 193 O TYR A 25 96.948 -1.867 2.622 1.00 0.00 O ATOM 194 CB TYR A 25 94.145 -2.924 3.031 1.00 0.00 C ATOM 195 CG TYR A 25 92.903 -2.093 2.798 1.00 0.00 C ATOM 196 CD1 TYR A 25 92.972 -0.708 2.738 1.00 0.00 C ATOM 197 CD2 TYR A 25 91.662 -2.696 2.637 1.00 0.00 C ATOM 198 CE1 TYR A 25 91.840 0.055 2.525 1.00 0.00 C ATOM 199 CE2 TYR A 25 90.525 -1.941 2.423 1.00 0.00 C ATOM 200 CZ TYR A 25 90.618 -0.567 2.368 1.00 0.00 C ATOM 201 OH TYR A 25 89.488 0.189 2.156 1.00 0.00 O ATOM 0 H TYR A 25 94.972 -5.148 1.709 1.00 0.00 H new ATOM 0 HA TYR A 25 94.787 -2.252 1.100 1.00 0.00 H new ATOM 0 HB2 TYR A 25 93.849 -3.919 3.363 1.00 0.00 H new ATOM 0 HB3 TYR A 25 94.725 -2.477 3.839 1.00 0.00 H new ATOM 0 HD1 TYR A 25 93.927 -0.218 2.860 1.00 0.00 H new ATOM 0 HD2 TYR A 25 91.585 -3.772 2.680 1.00 0.00 H new ATOM 0 HE1 TYR A 25 91.911 1.132 2.482 1.00 0.00 H new ATOM 0 HE2 TYR A 25 89.568 -2.425 2.299 1.00 0.00 H new ATOM 0 HH TYR A 25 88.711 -0.402 2.065 1.00 0.00 H new ATOM 211 N TRP A 26 97.256 -4.010 2.001 1.00 0.00 N ATOM 212 CA TRP A 26 98.676 -4.010 2.313 1.00 0.00 C ATOM 213 C TRP A 26 99.472 -3.669 1.064 1.00 0.00 C ATOM 214 O TRP A 26 100.529 -3.044 1.135 1.00 0.00 O ATOM 215 CB TRP A 26 99.106 -5.373 2.861 1.00 0.00 C ATOM 216 CG TRP A 26 100.560 -5.439 3.219 1.00 0.00 C ATOM 217 CD1 TRP A 26 101.611 -5.566 2.357 1.00 0.00 C ATOM 218 CD2 TRP A 26 101.124 -5.380 4.534 1.00 0.00 C ATOM 219 NE1 TRP A 26 102.793 -5.591 3.056 1.00 0.00 N ATOM 220 CE2 TRP A 26 102.522 -5.478 4.394 1.00 0.00 C ATOM 221 CE3 TRP A 26 100.583 -5.253 5.817 1.00 0.00 C ATOM 222 CZ2 TRP A 26 103.383 -5.454 5.487 1.00 0.00 C ATOM 223 CZ3 TRP A 26 101.441 -5.230 6.901 1.00 0.00 C ATOM 224 CH2 TRP A 26 102.827 -5.328 6.731 1.00 0.00 C ATOM 0 H TRP A 26 96.903 -4.896 1.639 1.00 0.00 H new ATOM 0 HA TRP A 26 98.870 -3.259 3.078 1.00 0.00 H new ATOM 0 HB2 TRP A 26 98.511 -5.605 3.744 1.00 0.00 H new ATOM 0 HB3 TRP A 26 98.887 -6.140 2.118 1.00 0.00 H new ATOM 0 HD1 TRP A 26 101.525 -5.636 1.283 1.00 0.00 H new ATOM 0 HE1 TRP A 26 103.722 -5.679 2.645 1.00 0.00 H new ATOM 0 HE3 TRP A 26 99.515 -5.174 5.959 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 104.452 -5.532 5.358 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 101.034 -5.135 7.897 1.00 0.00 H new ATOM 0 HH2 TRP A 26 103.470 -5.304 7.598 1.00 0.00 H new ATOM 235 N GLU A 27 98.938 -4.073 -0.085 1.00 0.00 N ATOM 236 CA GLU A 27 99.581 -3.797 -1.361 1.00 0.00 C ATOM 237 C GLU A 27 99.175 -2.421 -1.873 1.00 0.00 C ATOM 238 O GLU A 27 99.873 -1.819 -2.689 1.00 0.00 O ATOM 239 CB GLU A 27 99.223 -4.872 -2.389 1.00 0.00 C ATOM 240 CG GLU A 27 97.746 -4.901 -2.748 1.00 0.00 C ATOM 241 CD GLU A 27 97.429 -5.916 -3.829 1.00 0.00 C ATOM 242 OE1 GLU A 27 97.716 -5.634 -5.010 1.00 0.00 O ATOM 243 OE2 GLU A 27 96.892 -6.992 -3.492 1.00 0.00 O ATOM 0 H GLU A 27 98.063 -4.592 -0.156 1.00 0.00 H new ATOM 0 HA GLU A 27 100.661 -3.810 -1.211 1.00 0.00 H new ATOM 0 HB2 GLU A 27 99.806 -4.705 -3.295 1.00 0.00 H new ATOM 0 HB3 GLU A 27 99.513 -5.848 -1.999 1.00 0.00 H new ATOM 0 HG2 GLU A 27 97.163 -5.132 -1.856 1.00 0.00 H new ATOM 0 HG3 GLU A 27 97.438 -3.911 -3.083 1.00 0.00 H new ATOM 250 N SER A 28 98.047 -1.922 -1.377 1.00 0.00 N ATOM 251 CA SER A 28 97.555 -0.612 -1.768 1.00 0.00 C ATOM 252 C SER A 28 98.247 0.463 -0.953 1.00 0.00 C ATOM 253 O SER A 28 98.648 1.501 -1.478 1.00 0.00 O ATOM 254 CB SER A 28 96.046 -0.538 -1.561 1.00 0.00 C ATOM 255 OG SER A 28 95.454 0.414 -2.426 1.00 0.00 O ATOM 0 H SER A 28 97.457 -2.409 -0.702 1.00 0.00 H new ATOM 0 HA SER A 28 97.773 -0.451 -2.824 1.00 0.00 H new ATOM 0 HB2 SER A 28 95.604 -1.518 -1.739 1.00 0.00 H new ATOM 0 HB3 SER A 28 95.831 -0.275 -0.525 1.00 0.00 H new ATOM 0 HG SER A 28 94.486 0.439 -2.272 1.00 0.00 H new ATOM 261 N ALA A 29 98.395 0.195 0.335 1.00 0.00 N ATOM 262 CA ALA A 29 99.058 1.130 1.233 1.00 0.00 C ATOM 263 C ALA A 29 100.427 1.513 0.683 1.00 0.00 C ATOM 264 O ALA A 29 100.939 2.596 0.961 1.00 0.00 O ATOM 265 CB ALA A 29 99.191 0.528 2.624 1.00 0.00 C ATOM 0 H ALA A 29 98.066 -0.661 0.782 1.00 0.00 H new ATOM 0 HA ALA A 29 98.450 2.032 1.306 1.00 0.00 H new ATOM 0 HB1 ALA A 29 99.689 1.240 3.282 1.00 0.00 H new ATOM 0 HB2 ALA A 29 98.201 0.300 3.018 1.00 0.00 H new ATOM 0 HB3 ALA A 29 99.779 -0.388 2.569 1.00 0.00 H new ATOM 271 N LYS A 30 101.008 0.617 -0.111 1.00 0.00 N ATOM 272 CA LYS A 30 102.310 0.860 -0.715 1.00 0.00 C ATOM 273 C LYS A 30 102.155 1.524 -2.080 1.00 0.00 C ATOM 274 O LYS A 30 103.032 2.268 -2.518 1.00 0.00 O ATOM 275 CB LYS A 30 103.086 -0.451 -0.855 1.00 0.00 C ATOM 276 CG LYS A 30 103.973 -0.764 0.338 1.00 0.00 C ATOM 277 CD LYS A 30 105.228 -1.513 -0.082 1.00 0.00 C ATOM 278 CE LYS A 30 106.399 -1.192 0.832 1.00 0.00 C ATOM 279 NZ LYS A 30 107.682 -1.107 0.080 1.00 0.00 N ATOM 0 H LYS A 30 100.595 -0.284 -0.350 1.00 0.00 H new ATOM 0 HA LYS A 30 102.868 1.532 -0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 30 102.379 -1.269 -0.996 1.00 0.00 H new ATOM 0 HB3 LYS A 30 103.702 -0.404 -1.753 1.00 0.00 H new ATOM 0 HG2 LYS A 30 104.252 0.163 0.839 1.00 0.00 H new ATOM 0 HG3 LYS A 30 103.416 -1.361 1.060 1.00 0.00 H new ATOM 0 HD2 LYS A 30 105.036 -2.586 -0.066 1.00 0.00 H new ATOM 0 HD3 LYS A 30 105.483 -1.251 -1.109 1.00 0.00 H new ATOM 0 HE2 LYS A 30 106.213 -0.247 1.342 1.00 0.00 H new ATOM 0 HE3 LYS A 30 106.480 -1.959 1.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 108.456 -0.887 0.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 107.872 -2.017 -0.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 107.614 -0.358 -0.638 1.00 0.00 H new ATOM 293 N THR A 31 101.035 1.256 -2.750 1.00 0.00 N ATOM 294 CA THR A 31 100.780 1.839 -4.061 1.00 0.00 C ATOM 295 C THR A 31 100.364 3.304 -3.932 1.00 0.00 C ATOM 296 O THR A 31 100.557 4.096 -4.854 1.00 0.00 O ATOM 297 CB THR A 31 99.706 1.035 -4.808 1.00 0.00 C ATOM 298 OG1 THR A 31 99.898 1.128 -6.208 1.00 0.00 O ATOM 299 CG2 THR A 31 98.286 1.477 -4.514 1.00 0.00 C ATOM 0 H THR A 31 100.296 0.643 -2.407 1.00 0.00 H new ATOM 0 HA THR A 31 101.704 1.799 -4.638 1.00 0.00 H new ATOM 0 HB THR A 31 99.824 0.012 -4.450 1.00 0.00 H new ATOM 0 HG1 THR A 31 99.206 0.609 -6.668 1.00 0.00 H new ATOM 0 HG21 THR A 31 97.588 0.860 -5.080 1.00 0.00 H new ATOM 0 HG22 THR A 31 98.084 1.368 -3.448 1.00 0.00 H new ATOM 0 HG23 THR A 31 98.163 2.521 -4.802 1.00 0.00 H new ATOM 307 N ALA A 32 99.794 3.656 -2.782 1.00 0.00 N ATOM 308 CA ALA A 32 99.356 5.024 -2.537 1.00 0.00 C ATOM 309 C ALA A 32 100.120 5.652 -1.374 1.00 0.00 C ATOM 310 O ALA A 32 99.648 6.603 -0.752 1.00 0.00 O ATOM 311 CB ALA A 32 97.859 5.055 -2.265 1.00 0.00 C ATOM 0 H ALA A 32 99.626 3.013 -2.008 1.00 0.00 H new ATOM 0 HA ALA A 32 99.567 5.611 -3.431 1.00 0.00 H new ATOM 0 HB1 ALA A 32 97.543 6.082 -2.083 1.00 0.00 H new ATOM 0 HB2 ALA A 32 97.324 4.658 -3.128 1.00 0.00 H new ATOM 0 HB3 ALA A 32 97.636 4.447 -1.389 1.00 0.00 H new ATOM 317 N ALA A 33 101.305 5.118 -1.087 1.00 0.00 N ATOM 318 CA ALA A 33 102.129 5.635 -0.002 1.00 0.00 C ATOM 319 C ALA A 33 103.123 6.668 -0.520 1.00 0.00 C ATOM 320 O ALA A 33 103.135 7.814 -0.069 1.00 0.00 O ATOM 321 CB ALA A 33 102.861 4.499 0.696 1.00 0.00 C ATOM 0 H ALA A 33 101.713 4.330 -1.590 1.00 0.00 H new ATOM 0 HA ALA A 33 101.474 6.124 0.719 1.00 0.00 H new ATOM 0 HB1 ALA A 33 103.472 4.902 1.504 1.00 0.00 H new ATOM 0 HB2 ALA A 33 102.136 3.796 1.106 1.00 0.00 H new ATOM 0 HB3 ALA A 33 103.501 3.984 -0.021 1.00 0.00 H new ATOM 327 N GLN A 34 103.954 6.256 -1.472 1.00 0.00 N ATOM 328 CA GLN A 34 104.949 7.149 -2.054 1.00 0.00 C ATOM 329 C GLN A 34 104.287 8.385 -2.657 1.00 0.00 C ATOM 330 O GLN A 34 104.926 9.423 -2.825 1.00 0.00 O ATOM 331 CB GLN A 34 105.761 6.416 -3.124 1.00 0.00 C ATOM 332 CG GLN A 34 107.218 6.845 -3.180 1.00 0.00 C ATOM 333 CD GLN A 34 108.077 5.890 -3.986 1.00 0.00 C ATOM 334 OE1 GLN A 34 107.594 5.230 -4.906 1.00 0.00 O ATOM 335 NE2 GLN A 34 109.357 5.811 -3.642 1.00 0.00 N ATOM 0 H GLN A 34 103.958 5.311 -1.856 1.00 0.00 H new ATOM 0 HA GLN A 34 105.620 7.472 -1.258 1.00 0.00 H new ATOM 0 HB2 GLN A 34 105.713 5.344 -2.934 1.00 0.00 H new ATOM 0 HB3 GLN A 34 105.302 6.588 -4.098 1.00 0.00 H new ATOM 0 HG2 GLN A 34 107.283 7.842 -3.616 1.00 0.00 H new ATOM 0 HG3 GLN A 34 107.612 6.914 -2.166 1.00 0.00 H new ATOM 0 HE21 GLN A 34 109.714 6.377 -2.872 1.00 0.00 H new ATOM 0 HE22 GLN A 34 109.983 5.184 -4.147 1.00 0.00 H new ATOM 344 N ASN A 35 103.003 8.266 -2.976 1.00 0.00 N ATOM 345 CA ASN A 35 102.252 9.371 -3.554 1.00 0.00 C ATOM 346 C ASN A 35 101.874 10.384 -2.481 1.00 0.00 C ATOM 347 O ASN A 35 102.281 11.544 -2.535 1.00 0.00 O ATOM 348 CB ASN A 35 100.990 8.845 -4.234 1.00 0.00 C ATOM 349 CG ASN A 35 100.540 9.723 -5.383 1.00 0.00 C ATOM 350 OD1 ASN A 35 100.143 10.871 -5.185 1.00 0.00 O ATOM 351 ND2 ASN A 35 100.599 9.186 -6.598 1.00 0.00 N ATOM 0 H ASN A 35 102.461 7.412 -2.843 1.00 0.00 H new ATOM 0 HA ASN A 35 102.882 9.865 -4.294 1.00 0.00 H new ATOM 0 HB2 ASN A 35 101.174 7.836 -4.603 1.00 0.00 H new ATOM 0 HB3 ASN A 35 100.188 8.775 -3.499 1.00 0.00 H new ATOM 0 HD21 ASN A 35 100.309 9.730 -7.411 1.00 0.00 H new ATOM 0 HD22 ASN A 35 100.935 8.230 -6.717 1.00 0.00 H new ATOM 835 N ILE A 66 114.017 -2.552 4.640 1.00 0.00 N ATOM 836 CA ILE A 66 114.581 -3.785 4.110 1.00 0.00 C ATOM 837 C ILE A 66 115.519 -4.444 5.119 1.00 0.00 C ATOM 838 O ILE A 66 115.918 -5.595 4.944 1.00 0.00 O ATOM 839 CB ILE A 66 115.355 -3.529 2.804 1.00 0.00 C ATOM 840 CG1 ILE A 66 114.604 -2.529 1.921 1.00 0.00 C ATOM 841 CG2 ILE A 66 115.585 -4.833 2.054 1.00 0.00 C ATOM 842 CD1 ILE A 66 115.341 -2.173 0.649 1.00 0.00 C ATOM 0 HA ILE A 66 113.744 -4.453 3.907 1.00 0.00 H new ATOM 0 HB ILE A 66 116.325 -3.103 3.059 1.00 0.00 H new ATOM 0 HG12 ILE A 66 113.630 -2.945 1.663 1.00 0.00 H new ATOM 0 HG13 ILE A 66 114.421 -1.619 2.492 1.00 0.00 H new ATOM 0 HG21 ILE A 66 116.133 -4.632 1.134 1.00 0.00 H new ATOM 0 HG22 ILE A 66 116.162 -5.515 2.678 1.00 0.00 H new ATOM 0 HG23 ILE A 66 114.624 -5.288 1.812 1.00 0.00 H new ATOM 0 HD11 ILE A 66 114.750 -1.461 0.073 1.00 0.00 H new ATOM 0 HD12 ILE A 66 116.304 -1.727 0.899 1.00 0.00 H new ATOM 0 HD13 ILE A 66 115.501 -3.074 0.057 1.00 0.00 H new ATOM 854 N PHE A 67 115.870 -3.712 6.179 1.00 0.00 N ATOM 855 CA PHE A 67 116.762 -4.233 7.213 1.00 0.00 C ATOM 856 C PHE A 67 116.385 -5.663 7.591 1.00 0.00 C ATOM 857 O PHE A 67 117.242 -6.468 7.955 1.00 0.00 O ATOM 858 CB PHE A 67 116.719 -3.333 8.451 1.00 0.00 C ATOM 859 CG PHE A 67 118.011 -2.612 8.714 1.00 0.00 C ATOM 860 CD1 PHE A 67 119.040 -3.235 9.401 1.00 0.00 C ATOM 861 CD2 PHE A 67 118.195 -1.311 8.273 1.00 0.00 C ATOM 862 CE1 PHE A 67 120.229 -2.575 9.644 1.00 0.00 C ATOM 863 CE2 PHE A 67 119.383 -0.646 8.513 1.00 0.00 C ATOM 864 CZ PHE A 67 120.401 -1.278 9.199 1.00 0.00 C ATOM 0 H PHE A 67 115.549 -2.758 6.342 1.00 0.00 H new ATOM 0 HA PHE A 67 117.776 -4.241 6.814 1.00 0.00 H new ATOM 0 HB2 PHE A 67 115.921 -2.600 8.330 1.00 0.00 H new ATOM 0 HB3 PHE A 67 116.466 -3.938 9.322 1.00 0.00 H new ATOM 0 HD1 PHE A 67 118.911 -4.249 9.751 1.00 0.00 H new ATOM 0 HD2 PHE A 67 117.402 -0.812 7.736 1.00 0.00 H new ATOM 0 HE1 PHE A 67 121.023 -3.072 10.181 1.00 0.00 H new ATOM 0 HE2 PHE A 67 119.515 0.368 8.164 1.00 0.00 H new ATOM 0 HZ PHE A 67 121.330 -0.760 9.387 1.00 0.00 H new ATOM 874 N THR A 68 115.097 -5.972 7.491 1.00 0.00 N ATOM 875 CA THR A 68 114.603 -7.304 7.809 1.00 0.00 C ATOM 876 C THR A 68 114.299 -8.082 6.534 1.00 0.00 C ATOM 877 O THR A 68 114.338 -9.312 6.521 1.00 0.00 O ATOM 878 CB THR A 68 113.350 -7.216 8.681 1.00 0.00 C ATOM 879 OG1 THR A 68 113.544 -6.304 9.748 1.00 0.00 O ATOM 880 CG2 THR A 68 112.944 -8.545 9.281 1.00 0.00 C ATOM 0 H THR A 68 114.376 -5.316 7.191 1.00 0.00 H new ATOM 0 HA THR A 68 115.379 -7.832 8.363 1.00 0.00 H new ATOM 0 HB THR A 68 112.557 -6.879 8.013 1.00 0.00 H new ATOM 0 HG1 THR A 68 112.731 -6.261 10.293 1.00 0.00 H new ATOM 0 HG21 THR A 68 112.048 -8.412 9.888 1.00 0.00 H new ATOM 0 HG22 THR A 68 112.738 -9.257 8.482 1.00 0.00 H new ATOM 0 HG23 THR A 68 113.753 -8.924 9.906 1.00 0.00 H new ATOM 888 N ASP A 69 114.003 -7.357 5.457 1.00 0.00 N ATOM 889 CA ASP A 69 113.702 -7.982 4.176 1.00 0.00 C ATOM 890 C ASP A 69 114.965 -8.584 3.570 1.00 0.00 C ATOM 891 O ASP A 69 114.927 -9.657 2.970 1.00 0.00 O ATOM 892 CB ASP A 69 113.092 -6.961 3.214 1.00 0.00 C ATOM 893 CG ASP A 69 111.971 -7.550 2.382 1.00 0.00 C ATOM 894 OD1 ASP A 69 111.226 -8.404 2.908 1.00 0.00 O ATOM 895 OD2 ASP A 69 111.838 -7.159 1.203 1.00 0.00 O ATOM 0 H ASP A 69 113.966 -6.338 5.448 1.00 0.00 H new ATOM 0 HA ASP A 69 112.979 -8.780 4.343 1.00 0.00 H new ATOM 0 HB2 ASP A 69 112.712 -6.112 3.782 1.00 0.00 H new ATOM 0 HB3 ASP A 69 113.870 -6.579 2.553 1.00 0.00 H new ATOM 900 N GLN A 70 116.083 -7.886 3.740 1.00 0.00 N ATOM 901 CA GLN A 70 117.361 -8.353 3.218 1.00 0.00 C ATOM 902 C GLN A 70 117.777 -9.648 3.907 1.00 0.00 C ATOM 903 O GLN A 70 118.438 -10.496 3.309 1.00 0.00 O ATOM 904 CB GLN A 70 118.439 -7.284 3.416 1.00 0.00 C ATOM 905 CG GLN A 70 118.627 -6.380 2.208 1.00 0.00 C ATOM 906 CD GLN A 70 120.049 -5.871 2.078 1.00 0.00 C ATOM 907 OE1 GLN A 70 120.782 -5.781 3.062 1.00 0.00 O ATOM 908 NE2 GLN A 70 120.446 -5.532 0.856 1.00 0.00 N ATOM 0 H GLN A 70 116.129 -6.995 4.235 1.00 0.00 H new ATOM 0 HA GLN A 70 117.247 -8.545 2.151 1.00 0.00 H new ATOM 0 HB2 GLN A 70 118.179 -6.673 4.280 1.00 0.00 H new ATOM 0 HB3 GLN A 70 119.386 -7.773 3.645 1.00 0.00 H new ATOM 0 HG2 GLN A 70 118.356 -6.926 1.304 1.00 0.00 H new ATOM 0 HG3 GLN A 70 117.947 -5.532 2.284 1.00 0.00 H new ATOM 0 HE21 GLN A 70 119.805 -5.623 0.068 1.00 0.00 H new ATOM 0 HE22 GLN A 70 121.392 -5.181 0.706 1.00 0.00 H new ATOM 917 N VAL A 71 117.384 -9.792 5.170 1.00 0.00 N ATOM 918 CA VAL A 71 117.712 -10.981 5.942 1.00 0.00 C ATOM 919 C VAL A 71 116.697 -12.091 5.686 1.00 0.00 C ATOM 920 O VAL A 71 117.065 -13.252 5.501 1.00 0.00 O ATOM 921 CB VAL A 71 117.751 -10.663 7.448 1.00 0.00 C ATOM 922 CG1 VAL A 71 118.043 -11.917 8.263 1.00 0.00 C ATOM 923 CG2 VAL A 71 118.779 -9.581 7.737 1.00 0.00 C ATOM 0 H VAL A 71 116.837 -9.097 5.679 1.00 0.00 H new ATOM 0 HA VAL A 71 118.698 -11.318 5.623 1.00 0.00 H new ATOM 0 HB VAL A 71 116.769 -10.293 7.743 1.00 0.00 H new ATOM 0 HG11 VAL A 71 118.065 -11.665 9.323 1.00 0.00 H new ATOM 0 HG12 VAL A 71 117.264 -12.658 8.082 1.00 0.00 H new ATOM 0 HG13 VAL A 71 119.009 -12.326 7.967 1.00 0.00 H new ATOM 0 HG21 VAL A 71 118.793 -9.369 8.806 1.00 0.00 H new ATOM 0 HG22 VAL A 71 119.765 -9.922 7.422 1.00 0.00 H new ATOM 0 HG23 VAL A 71 118.517 -8.675 7.191 1.00 0.00 H new ATOM 933 N LEU A 72 115.421 -11.726 5.678 1.00 0.00 N ATOM 934 CA LEU A 72 114.350 -12.686 5.443 1.00 0.00 C ATOM 935 C LEU A 72 114.518 -13.370 4.088 1.00 0.00 C ATOM 936 O LEU A 72 114.052 -14.491 3.886 1.00 0.00 O ATOM 937 CB LEU A 72 112.987 -11.993 5.516 1.00 0.00 C ATOM 938 CG LEU A 72 112.152 -12.333 6.752 1.00 0.00 C ATOM 939 CD1 LEU A 72 111.081 -11.279 6.982 1.00 0.00 C ATOM 940 CD2 LEU A 72 111.525 -13.712 6.605 1.00 0.00 C ATOM 0 H LEU A 72 115.102 -10.769 5.832 1.00 0.00 H new ATOM 0 HA LEU A 72 114.402 -13.447 6.221 1.00 0.00 H new ATOM 0 HB2 LEU A 72 113.143 -10.915 5.487 1.00 0.00 H new ATOM 0 HB3 LEU A 72 112.415 -12.256 4.626 1.00 0.00 H new ATOM 0 HG LEU A 72 112.810 -12.344 7.621 1.00 0.00 H new ATOM 0 HD11 LEU A 72 110.498 -11.539 7.866 1.00 0.00 H new ATOM 0 HD12 LEU A 72 111.553 -10.308 7.131 1.00 0.00 H new ATOM 0 HD13 LEU A 72 110.423 -11.233 6.114 1.00 0.00 H new ATOM 0 HD21 LEU A 72 110.934 -13.939 7.492 1.00 0.00 H new ATOM 0 HD22 LEU A 72 110.880 -13.727 5.726 1.00 0.00 H new ATOM 0 HD23 LEU A 72 112.311 -14.459 6.491 1.00 0.00 H new ATOM 952 N SER A 73 115.188 -12.688 3.165 1.00 0.00 N ATOM 953 CA SER A 73 115.419 -13.232 1.833 1.00 0.00 C ATOM 954 C SER A 73 116.543 -14.261 1.854 1.00 0.00 C ATOM 955 O SER A 73 116.606 -15.143 0.997 1.00 0.00 O ATOM 956 CB SER A 73 115.758 -12.110 0.851 1.00 0.00 C ATOM 957 OG SER A 73 114.711 -11.158 0.780 1.00 0.00 O ATOM 0 H SER A 73 115.580 -11.758 3.315 1.00 0.00 H new ATOM 0 HA SER A 73 114.504 -13.726 1.506 1.00 0.00 H new ATOM 0 HB2 SER A 73 116.680 -11.618 1.161 1.00 0.00 H new ATOM 0 HB3 SER A 73 115.938 -12.531 -0.138 1.00 0.00 H new ATOM 0 HG SER A 73 114.895 -10.423 1.401 1.00 0.00 H new ATOM 963 N VAL A 74 117.430 -14.147 2.839 1.00 0.00 N ATOM 964 CA VAL A 74 118.548 -15.073 2.969 1.00 0.00 C ATOM 965 C VAL A 74 118.048 -16.506 3.108 1.00 0.00 C ATOM 966 O VAL A 74 118.708 -17.449 2.673 1.00 0.00 O ATOM 967 CB VAL A 74 119.436 -14.716 4.177 1.00 0.00 C ATOM 968 CG1 VAL A 74 120.548 -15.741 4.358 1.00 0.00 C ATOM 969 CG2 VAL A 74 120.015 -13.322 4.009 1.00 0.00 C ATOM 0 H VAL A 74 117.395 -13.423 3.557 1.00 0.00 H new ATOM 0 HA VAL A 74 119.147 -14.988 2.062 1.00 0.00 H new ATOM 0 HB VAL A 74 118.817 -14.731 5.074 1.00 0.00 H new ATOM 0 HG11 VAL A 74 121.160 -15.466 5.217 1.00 0.00 H new ATOM 0 HG12 VAL A 74 120.112 -16.726 4.524 1.00 0.00 H new ATOM 0 HG13 VAL A 74 121.169 -15.766 3.463 1.00 0.00 H new ATOM 0 HG21 VAL A 74 120.640 -13.082 4.869 1.00 0.00 H new ATOM 0 HG22 VAL A 74 120.617 -13.285 3.101 1.00 0.00 H new ATOM 0 HG23 VAL A 74 119.204 -12.597 3.936 1.00 0.00 H new