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 9:sc= 0.707! 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 103:sc= 1.24 USER MOD Single : A 34 GLN : amide:sc= -0.0146 X(o=-0.015,f=0) USER MOD Single : A 35 ASN : amide:sc= -0.168 X(o=-0.17,f=-0.031) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 73 SER OG : rot 85:sc= 0.167 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 15 102.510 -18.334 5.242 1.00 0.00 N ATOM 36 CA LEU A 15 102.819 -17.400 4.166 1.00 0.00 C ATOM 37 C LEU A 15 101.683 -16.399 3.978 1.00 0.00 C ATOM 38 O LEU A 15 101.907 -15.263 3.559 1.00 0.00 O ATOM 39 CB LEU A 15 103.071 -18.158 2.861 1.00 0.00 C ATOM 40 CG LEU A 15 101.894 -18.998 2.362 1.00 0.00 C ATOM 41 CD1 LEU A 15 101.003 -18.177 1.443 1.00 0.00 C ATOM 42 CD2 LEU A 15 102.396 -20.244 1.647 1.00 0.00 C ATOM 0 HA LEU A 15 103.722 -16.853 4.437 1.00 0.00 H new ATOM 0 HB2 LEU A 15 103.338 -17.439 2.087 1.00 0.00 H new ATOM 0 HB3 LEU A 15 103.932 -18.812 2.999 1.00 0.00 H new ATOM 0 HG LEU A 15 101.303 -19.309 3.223 1.00 0.00 H new ATOM 0 HD11 LEU A 15 100.171 -18.792 1.098 1.00 0.00 H new ATOM 0 HD12 LEU A 15 100.616 -17.315 1.986 1.00 0.00 H new ATOM 0 HD13 LEU A 15 101.582 -17.835 0.585 1.00 0.00 H new ATOM 0 HD21 LEU A 15 101.546 -20.831 1.298 1.00 0.00 H new ATOM 0 HD22 LEU A 15 103.010 -19.952 0.795 1.00 0.00 H new ATOM 0 HD23 LEU A 15 102.992 -20.843 2.335 1.00 0.00 H new ATOM 54 N THR A 16 100.464 -16.827 4.294 1.00 0.00 N ATOM 55 CA THR A 16 99.294 -15.965 4.163 1.00 0.00 C ATOM 56 C THR A 16 99.339 -14.830 5.177 1.00 0.00 C ATOM 57 O THR A 16 98.744 -13.773 4.964 1.00 0.00 O ATOM 58 CB THR A 16 98.012 -16.779 4.343 1.00 0.00 C ATOM 59 OG1 THR A 16 98.108 -18.023 3.674 1.00 0.00 O ATOM 60 CG2 THR A 16 96.778 -16.073 3.825 1.00 0.00 C ATOM 0 H THR A 16 100.261 -17.764 4.642 1.00 0.00 H new ATOM 0 HA THR A 16 99.302 -15.532 3.163 1.00 0.00 H new ATOM 0 HB THR A 16 97.907 -16.918 5.419 1.00 0.00 H new ATOM 0 HG1 THR A 16 97.279 -18.529 3.803 1.00 0.00 H new ATOM 0 HG21 THR A 16 95.904 -16.705 3.983 1.00 0.00 H new ATOM 0 HG22 THR A 16 96.647 -15.131 4.358 1.00 0.00 H new ATOM 0 HG23 THR A 16 96.893 -15.873 2.760 1.00 0.00 H new ATOM 68 N GLN A 17 100.050 -15.046 6.279 1.00 0.00 N ATOM 69 CA GLN A 17 100.168 -14.028 7.314 1.00 0.00 C ATOM 70 C GLN A 17 100.802 -12.764 6.741 1.00 0.00 C ATOM 71 O GLN A 17 100.273 -11.664 6.903 1.00 0.00 O ATOM 72 CB GLN A 17 100.980 -14.563 8.504 1.00 0.00 C ATOM 73 CG GLN A 17 102.420 -14.070 8.559 1.00 0.00 C ATOM 74 CD GLN A 17 103.062 -14.291 9.916 1.00 0.00 C ATOM 75 OE1 GLN A 17 103.056 -15.402 10.444 1.00 0.00 O ATOM 76 NE2 GLN A 17 103.620 -13.229 10.487 1.00 0.00 N ATOM 0 H GLN A 17 100.550 -15.913 6.477 1.00 0.00 H new ATOM 0 HA GLN A 17 99.171 -13.775 7.674 1.00 0.00 H new ATOM 0 HB2 GLN A 17 100.477 -14.279 9.428 1.00 0.00 H new ATOM 0 HB3 GLN A 17 100.984 -15.652 8.465 1.00 0.00 H new ATOM 0 HG2 GLN A 17 103.005 -14.584 7.796 1.00 0.00 H new ATOM 0 HG3 GLN A 17 102.446 -13.007 8.318 1.00 0.00 H new ATOM 0 HE21 GLN A 17 103.602 -12.326 10.013 1.00 0.00 H new ATOM 0 HE22 GLN A 17 104.067 -13.316 11.400 1.00 0.00 H new ATOM 85 N VAL A 18 101.938 -12.929 6.064 1.00 0.00 N ATOM 86 CA VAL A 18 102.630 -11.796 5.465 1.00 0.00 C ATOM 87 C VAL A 18 101.735 -11.134 4.436 1.00 0.00 C ATOM 88 O VAL A 18 101.712 -9.913 4.311 1.00 0.00 O ATOM 89 CB VAL A 18 103.954 -12.196 4.782 1.00 0.00 C ATOM 90 CG1 VAL A 18 104.913 -11.016 4.754 1.00 0.00 C ATOM 91 CG2 VAL A 18 104.596 -13.391 5.475 1.00 0.00 C ATOM 0 H VAL A 18 102.393 -13.830 5.919 1.00 0.00 H new ATOM 0 HA VAL A 18 102.867 -11.109 6.277 1.00 0.00 H new ATOM 0 HB VAL A 18 103.728 -12.488 3.757 1.00 0.00 H new ATOM 0 HG11 VAL A 18 105.843 -11.314 4.269 1.00 0.00 H new ATOM 0 HG12 VAL A 18 104.462 -10.193 4.199 1.00 0.00 H new ATOM 0 HG13 VAL A 18 105.123 -10.694 5.774 1.00 0.00 H new ATOM 0 HG21 VAL A 18 105.527 -13.648 4.970 1.00 0.00 H new ATOM 0 HG22 VAL A 18 104.805 -13.140 6.515 1.00 0.00 H new ATOM 0 HG23 VAL A 18 103.916 -14.242 5.437 1.00 0.00 H new ATOM 101 N LYS A 19 100.978 -11.952 3.711 1.00 0.00 N ATOM 102 CA LYS A 19 100.060 -11.437 2.707 1.00 0.00 C ATOM 103 C LYS A 19 99.104 -10.438 3.345 1.00 0.00 C ATOM 104 O LYS A 19 98.590 -9.540 2.680 1.00 0.00 O ATOM 105 CB LYS A 19 99.278 -12.580 2.057 1.00 0.00 C ATOM 106 CG LYS A 19 100.160 -13.591 1.344 1.00 0.00 C ATOM 107 CD LYS A 19 100.614 -13.076 -0.012 1.00 0.00 C ATOM 108 CE LYS A 19 101.983 -13.622 -0.385 1.00 0.00 C ATOM 109 NZ LYS A 19 102.291 -13.412 -1.827 1.00 0.00 N ATOM 0 H LYS A 19 100.983 -12.968 3.801 1.00 0.00 H new ATOM 0 HA LYS A 19 100.636 -10.932 1.931 1.00 0.00 H new ATOM 0 HB2 LYS A 19 98.697 -13.093 2.823 1.00 0.00 H new ATOM 0 HB3 LYS A 19 98.567 -12.163 1.344 1.00 0.00 H new ATOM 0 HG2 LYS A 19 101.031 -13.814 1.960 1.00 0.00 H new ATOM 0 HG3 LYS A 19 99.613 -14.525 1.215 1.00 0.00 H new ATOM 0 HD2 LYS A 19 99.888 -13.362 -0.773 1.00 0.00 H new ATOM 0 HD3 LYS A 19 100.647 -11.987 0.004 1.00 0.00 H new ATOM 0 HE2 LYS A 19 102.746 -13.136 0.224 1.00 0.00 H new ATOM 0 HE3 LYS A 19 102.024 -14.687 -0.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 103.233 -13.798 -2.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 101.578 -13.897 -2.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 102.278 -12.394 -2.040 1.00 0.00 H new ATOM 123 N GLU A 20 98.891 -10.591 4.651 1.00 0.00 N ATOM 124 CA GLU A 20 98.018 -9.686 5.387 1.00 0.00 C ATOM 125 C GLU A 20 98.763 -8.397 5.727 1.00 0.00 C ATOM 126 O GLU A 20 98.152 -7.364 5.999 1.00 0.00 O ATOM 127 CB GLU A 20 97.514 -10.353 6.668 1.00 0.00 C ATOM 128 CG GLU A 20 96.818 -11.683 6.429 1.00 0.00 C ATOM 129 CD GLU A 20 95.342 -11.521 6.120 1.00 0.00 C ATOM 130 OE1 GLU A 20 94.637 -10.867 6.917 1.00 0.00 O ATOM 131 OE2 GLU A 20 94.892 -12.046 5.080 1.00 0.00 O ATOM 0 H GLU A 20 99.310 -11.330 5.216 1.00 0.00 H new ATOM 0 HA GLU A 20 97.160 -9.445 4.759 1.00 0.00 H new ATOM 0 HB2 GLU A 20 98.356 -10.509 7.342 1.00 0.00 H new ATOM 0 HB3 GLU A 20 96.824 -9.677 7.172 1.00 0.00 H new ATOM 0 HG2 GLU A 20 97.304 -12.200 5.602 1.00 0.00 H new ATOM 0 HG3 GLU A 20 96.934 -12.313 7.311 1.00 0.00 H new ATOM 138 N SER A 21 100.093 -8.473 5.709 1.00 0.00 N ATOM 139 CA SER A 21 100.939 -7.329 6.012 1.00 0.00 C ATOM 140 C SER A 21 101.428 -6.658 4.733 1.00 0.00 C ATOM 141 O SER A 21 101.263 -5.452 4.556 1.00 0.00 O ATOM 142 CB SER A 21 102.132 -7.779 6.842 1.00 0.00 C ATOM 143 OG SER A 21 102.108 -7.199 8.135 1.00 0.00 O ATOM 0 H SER A 21 100.608 -9.325 5.485 1.00 0.00 H new ATOM 0 HA SER A 21 100.350 -6.606 6.577 1.00 0.00 H new ATOM 0 HB2 SER A 21 102.128 -8.866 6.928 1.00 0.00 H new ATOM 0 HB3 SER A 21 103.056 -7.503 6.334 1.00 0.00 H new ATOM 0 HG SER A 21 102.885 -7.507 8.646 1.00 0.00 H new ATOM 149 N LEU A 22 102.027 -7.444 3.836 1.00 0.00 N ATOM 150 CA LEU A 22 102.526 -6.903 2.576 1.00 0.00 C ATOM 151 C LEU A 22 101.398 -6.232 1.802 1.00 0.00 C ATOM 152 O LEU A 22 101.637 -5.402 0.924 1.00 0.00 O ATOM 153 CB LEU A 22 103.167 -8.006 1.732 1.00 0.00 C ATOM 154 CG LEU A 22 102.191 -9.042 1.173 1.00 0.00 C ATOM 155 CD1 LEU A 22 101.637 -8.584 -0.166 1.00 0.00 C ATOM 156 CD2 LEU A 22 102.875 -10.395 1.036 1.00 0.00 C ATOM 0 H LEU A 22 102.176 -8.446 3.959 1.00 0.00 H new ATOM 0 HA LEU A 22 103.287 -6.156 2.801 1.00 0.00 H new ATOM 0 HB2 LEU A 22 103.698 -7.544 0.900 1.00 0.00 H new ATOM 0 HB3 LEU A 22 103.912 -8.521 2.339 1.00 0.00 H new ATOM 0 HG LEU A 22 101.359 -9.146 1.870 1.00 0.00 H new ATOM 0 HD11 LEU A 22 100.944 -9.334 -0.549 1.00 0.00 H new ATOM 0 HD12 LEU A 22 101.113 -7.637 -0.038 1.00 0.00 H new ATOM 0 HD13 LEU A 22 102.456 -8.452 -0.873 1.00 0.00 H new ATOM 0 HD21 LEU A 22 102.167 -11.122 0.637 1.00 0.00 H new ATOM 0 HD22 LEU A 22 103.725 -10.306 0.359 1.00 0.00 H new ATOM 0 HD23 LEU A 22 103.223 -10.727 2.014 1.00 0.00 H new ATOM 168 N SER A 23 100.165 -6.593 2.144 1.00 0.00 N ATOM 169 CA SER A 23 98.991 -6.023 1.498 1.00 0.00 C ATOM 170 C SER A 23 98.341 -4.966 2.387 1.00 0.00 C ATOM 171 O SER A 23 97.545 -4.154 1.916 1.00 0.00 O ATOM 172 CB SER A 23 97.979 -7.123 1.169 1.00 0.00 C ATOM 173 OG SER A 23 97.230 -6.798 0.011 1.00 0.00 O ATOM 0 H SER A 23 99.954 -7.280 2.868 1.00 0.00 H new ATOM 0 HA SER A 23 99.312 -5.546 0.572 1.00 0.00 H new ATOM 0 HB2 SER A 23 98.501 -8.067 1.015 1.00 0.00 H new ATOM 0 HB3 SER A 23 97.305 -7.266 2.014 1.00 0.00 H new ATOM 0 HG SER A 23 96.592 -7.517 -0.178 1.00 0.00 H new ATOM 179 N SER A 24 98.686 -4.977 3.675 1.00 0.00 N ATOM 180 CA SER A 24 98.131 -4.011 4.615 1.00 0.00 C ATOM 181 C SER A 24 98.798 -2.647 4.463 1.00 0.00 C ATOM 182 O SER A 24 98.372 -1.668 5.073 1.00 0.00 O ATOM 183 CB SER A 24 98.282 -4.514 6.052 1.00 0.00 C ATOM 184 OG SER A 24 98.162 -3.452 6.983 1.00 0.00 O ATOM 0 H SER A 24 99.343 -5.640 4.086 1.00 0.00 H new ATOM 0 HA SER A 24 97.071 -3.898 4.390 1.00 0.00 H new ATOM 0 HB2 SER A 24 97.523 -5.269 6.257 1.00 0.00 H new ATOM 0 HB3 SER A 24 99.252 -4.997 6.171 1.00 0.00 H new ATOM 0 HG SER A 24 97.862 -2.642 6.519 1.00 0.00 H new ATOM 190 N TYR A 25 99.834 -2.585 3.633 1.00 0.00 N ATOM 191 CA TYR A 25 100.542 -1.337 3.389 1.00 0.00 C ATOM 192 C TYR A 25 100.200 -0.800 2.005 1.00 0.00 C ATOM 193 O TYR A 25 100.451 0.366 1.699 1.00 0.00 O ATOM 194 CB TYR A 25 102.053 -1.540 3.521 1.00 0.00 C ATOM 195 CG TYR A 25 102.752 -0.423 4.262 1.00 0.00 C ATOM 196 CD1 TYR A 25 102.316 -0.017 5.517 1.00 0.00 C ATOM 197 CD2 TYR A 25 103.849 0.226 3.706 1.00 0.00 C ATOM 198 CE1 TYR A 25 102.953 1.004 6.196 1.00 0.00 C ATOM 199 CE2 TYR A 25 104.490 1.247 4.380 1.00 0.00 C ATOM 200 CZ TYR A 25 104.038 1.632 5.625 1.00 0.00 C ATOM 201 OH TYR A 25 104.675 2.649 6.298 1.00 0.00 O ATOM 0 H TYR A 25 100.201 -3.386 3.119 1.00 0.00 H new ATOM 0 HA TYR A 25 100.226 -0.609 4.136 1.00 0.00 H new ATOM 0 HB2 TYR A 25 102.241 -2.481 4.038 1.00 0.00 H new ATOM 0 HB3 TYR A 25 102.487 -1.631 2.525 1.00 0.00 H new ATOM 0 HD1 TYR A 25 101.466 -0.507 5.969 1.00 0.00 H new ATOM 0 HD2 TYR A 25 104.206 -0.073 2.731 1.00 0.00 H new ATOM 0 HE1 TYR A 25 102.602 1.309 7.171 1.00 0.00 H new ATOM 0 HE2 TYR A 25 105.341 1.741 3.935 1.00 0.00 H new ATOM 0 HH TYR A 25 105.420 2.983 5.757 1.00 0.00 H new ATOM 211 N TRP A 26 99.600 -1.654 1.181 1.00 0.00 N ATOM 212 CA TRP A 26 99.196 -1.260 -0.160 1.00 0.00 C ATOM 213 C TRP A 26 97.772 -0.731 -0.120 1.00 0.00 C ATOM 214 O TRP A 26 97.408 0.172 -0.873 1.00 0.00 O ATOM 215 CB TRP A 26 99.295 -2.445 -1.124 1.00 0.00 C ATOM 216 CG TRP A 26 99.019 -2.075 -2.549 1.00 0.00 C ATOM 217 CD1 TRP A 26 97.796 -1.912 -3.131 1.00 0.00 C ATOM 218 CD2 TRP A 26 99.988 -1.822 -3.573 1.00 0.00 C ATOM 219 NE1 TRP A 26 97.944 -1.574 -4.453 1.00 0.00 N ATOM 220 CE2 TRP A 26 99.280 -1.513 -4.749 1.00 0.00 C ATOM 221 CE3 TRP A 26 101.385 -1.828 -3.609 1.00 0.00 C ATOM 222 CZ2 TRP A 26 99.923 -1.211 -5.947 1.00 0.00 C ATOM 223 CZ3 TRP A 26 102.022 -1.528 -4.799 1.00 0.00 C ATOM 224 CH2 TRP A 26 101.291 -1.224 -5.954 1.00 0.00 C ATOM 0 H TRP A 26 99.384 -2.622 1.420 1.00 0.00 H new ATOM 0 HA TRP A 26 99.864 -0.477 -0.518 1.00 0.00 H new ATOM 0 HB2 TRP A 26 100.293 -2.878 -1.055 1.00 0.00 H new ATOM 0 HB3 TRP A 26 98.591 -3.217 -0.813 1.00 0.00 H new ATOM 0 HD1 TRP A 26 96.849 -2.032 -2.625 1.00 0.00 H new ATOM 0 HE1 TRP A 26 97.183 -1.397 -5.109 1.00 0.00 H new ATOM 0 HE3 TRP A 26 101.957 -2.063 -2.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 99.362 -0.975 -6.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 103.101 -1.528 -4.838 1.00 0.00 H new ATOM 0 HH2 TRP A 26 101.818 -0.995 -6.869 1.00 0.00 H new ATOM 235 N GLU A 27 96.978 -1.291 0.787 1.00 0.00 N ATOM 236 CA GLU A 27 95.598 -0.867 0.956 1.00 0.00 C ATOM 237 C GLU A 27 95.528 0.367 1.847 1.00 0.00 C ATOM 238 O GLU A 27 94.551 1.117 1.814 1.00 0.00 O ATOM 239 CB GLU A 27 94.757 -1.997 1.551 1.00 0.00 C ATOM 240 CG GLU A 27 93.354 -2.083 0.972 1.00 0.00 C ATOM 241 CD GLU A 27 92.926 -3.510 0.687 1.00 0.00 C ATOM 242 OE1 GLU A 27 93.657 -4.214 -0.041 1.00 0.00 O ATOM 243 OE2 GLU A 27 91.861 -3.921 1.191 1.00 0.00 O ATOM 0 H GLU A 27 97.269 -2.040 1.415 1.00 0.00 H new ATOM 0 HA GLU A 27 95.194 -0.615 -0.024 1.00 0.00 H new ATOM 0 HB2 GLU A 27 95.268 -2.945 1.384 1.00 0.00 H new ATOM 0 HB3 GLU A 27 94.688 -1.857 2.630 1.00 0.00 H new ATOM 0 HG2 GLU A 27 92.649 -1.629 1.668 1.00 0.00 H new ATOM 0 HG3 GLU A 27 93.309 -1.503 0.050 1.00 0.00 H new ATOM 250 N SER A 28 96.578 0.581 2.635 1.00 0.00 N ATOM 251 CA SER A 28 96.646 1.729 3.525 1.00 0.00 C ATOM 252 C SER A 28 97.055 2.965 2.747 1.00 0.00 C ATOM 253 O SER A 28 96.467 4.037 2.900 1.00 0.00 O ATOM 254 CB SER A 28 97.644 1.465 4.648 1.00 0.00 C ATOM 255 OG SER A 28 97.351 2.251 5.791 1.00 0.00 O ATOM 0 H SER A 28 97.394 -0.029 2.673 1.00 0.00 H new ATOM 0 HA SER A 28 95.661 1.895 3.962 1.00 0.00 H new ATOM 0 HB2 SER A 28 97.623 0.408 4.915 1.00 0.00 H new ATOM 0 HB3 SER A 28 98.653 1.686 4.300 1.00 0.00 H new ATOM 0 HG SER A 28 98.005 2.060 6.495 1.00 0.00 H new ATOM 261 N ALA A 29 98.061 2.802 1.899 1.00 0.00 N ATOM 262 CA ALA A 29 98.550 3.899 1.073 1.00 0.00 C ATOM 263 C ALA A 29 97.387 4.586 0.368 1.00 0.00 C ATOM 264 O ALA A 29 97.410 5.795 0.137 1.00 0.00 O ATOM 265 CB ALA A 29 99.564 3.391 0.060 1.00 0.00 C ATOM 0 H ALA A 29 98.555 1.920 1.764 1.00 0.00 H new ATOM 0 HA ALA A 29 99.044 4.627 1.717 1.00 0.00 H new ATOM 0 HB1 ALA A 29 99.919 4.223 -0.548 1.00 0.00 H new ATOM 0 HB2 ALA A 29 100.407 2.939 0.584 1.00 0.00 H new ATOM 0 HB3 ALA A 29 99.095 2.646 -0.582 1.00 0.00 H new ATOM 271 N LYS A 30 96.363 3.802 0.046 1.00 0.00 N ATOM 272 CA LYS A 30 95.177 4.327 -0.616 1.00 0.00 C ATOM 273 C LYS A 30 94.166 4.814 0.416 1.00 0.00 C ATOM 274 O LYS A 30 93.397 5.739 0.156 1.00 0.00 O ATOM 275 CB LYS A 30 94.543 3.256 -1.506 1.00 0.00 C ATOM 276 CG LYS A 30 95.526 2.600 -2.463 1.00 0.00 C ATOM 277 CD LYS A 30 94.808 1.901 -3.606 1.00 0.00 C ATOM 278 CE LYS A 30 94.342 0.511 -3.204 1.00 0.00 C ATOM 279 NZ LYS A 30 93.961 -0.311 -4.385 1.00 0.00 N ATOM 0 H LYS A 30 96.332 2.800 0.234 1.00 0.00 H new ATOM 0 HA LYS A 30 95.476 5.169 -1.241 1.00 0.00 H new ATOM 0 HB2 LYS A 30 94.096 2.488 -0.874 1.00 0.00 H new ATOM 0 HB3 LYS A 30 93.734 3.706 -2.081 1.00 0.00 H new ATOM 0 HG2 LYS A 30 96.203 3.354 -2.864 1.00 0.00 H new ATOM 0 HG3 LYS A 30 96.137 1.879 -1.921 1.00 0.00 H new ATOM 0 HD2 LYS A 30 93.950 2.497 -3.917 1.00 0.00 H new ATOM 0 HD3 LYS A 30 95.475 1.828 -4.465 1.00 0.00 H new ATOM 0 HE2 LYS A 30 95.136 0.008 -2.652 1.00 0.00 H new ATOM 0 HE3 LYS A 30 93.489 0.595 -2.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 93.649 -1.251 -4.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 93.186 0.156 -4.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 94.781 -0.413 -5.016 1.00 0.00 H new ATOM 293 N THR A 31 94.180 4.192 1.594 1.00 0.00 N ATOM 294 CA THR A 31 93.269 4.574 2.665 1.00 0.00 C ATOM 295 C THR A 31 93.706 5.893 3.293 1.00 0.00 C ATOM 296 O THR A 31 92.882 6.655 3.799 1.00 0.00 O ATOM 297 CB THR A 31 93.213 3.479 3.732 1.00 0.00 C ATOM 298 OG1 THR A 31 92.801 2.247 3.165 1.00 0.00 O ATOM 299 CG2 THR A 31 92.267 3.798 4.870 1.00 0.00 C ATOM 0 H THR A 31 94.810 3.425 1.828 1.00 0.00 H new ATOM 0 HA THR A 31 92.274 4.702 2.239 1.00 0.00 H new ATOM 0 HB THR A 31 94.225 3.413 4.130 1.00 0.00 H new ATOM 0 HG1 THR A 31 93.580 1.665 3.046 1.00 0.00 H new ATOM 0 HG21 THR A 31 92.276 2.980 5.591 1.00 0.00 H new ATOM 0 HG22 THR A 31 92.585 4.718 5.361 1.00 0.00 H new ATOM 0 HG23 THR A 31 91.258 3.926 4.479 1.00 0.00 H new ATOM 307 N ALA A 32 95.009 6.158 3.253 1.00 0.00 N ATOM 308 CA ALA A 32 95.559 7.386 3.812 1.00 0.00 C ATOM 309 C ALA A 32 95.983 8.355 2.713 1.00 0.00 C ATOM 310 O ALA A 32 96.754 9.281 2.957 1.00 0.00 O ATOM 311 CB ALA A 32 96.734 7.070 4.724 1.00 0.00 C ATOM 0 H ALA A 32 95.703 5.537 2.838 1.00 0.00 H new ATOM 0 HA ALA A 32 94.777 7.869 4.398 1.00 0.00 H new ATOM 0 HB1 ALA A 32 97.135 7.997 5.135 1.00 0.00 H new ATOM 0 HB2 ALA A 32 96.400 6.427 5.538 1.00 0.00 H new ATOM 0 HB3 ALA A 32 97.510 6.560 4.154 1.00 0.00 H new ATOM 317 N ALA A 33 95.473 8.141 1.503 1.00 0.00 N ATOM 318 CA ALA A 33 95.798 9.005 0.377 1.00 0.00 C ATOM 319 C ALA A 33 94.697 10.034 0.155 1.00 0.00 C ATOM 320 O ALA A 33 94.963 11.232 0.060 1.00 0.00 O ATOM 321 CB ALA A 33 96.018 8.179 -0.881 1.00 0.00 C ATOM 0 H ALA A 33 94.834 7.378 1.280 1.00 0.00 H new ATOM 0 HA ALA A 33 96.722 9.536 0.607 1.00 0.00 H new ATOM 0 HB1 ALA A 33 96.260 8.840 -1.713 1.00 0.00 H new ATOM 0 HB2 ALA A 33 96.841 7.483 -0.720 1.00 0.00 H new ATOM 0 HB3 ALA A 33 95.111 7.621 -1.113 1.00 0.00 H new ATOM 327 N GLN A 34 93.458 9.558 0.085 1.00 0.00 N ATOM 328 CA GLN A 34 92.315 10.441 -0.113 1.00 0.00 C ATOM 329 C GLN A 34 92.177 11.415 1.055 1.00 0.00 C ATOM 330 O GLN A 34 91.552 12.467 0.928 1.00 0.00 O ATOM 331 CB GLN A 34 91.031 9.623 -0.268 1.00 0.00 C ATOM 332 CG GLN A 34 89.931 10.355 -1.019 1.00 0.00 C ATOM 333 CD GLN A 34 88.557 10.106 -0.427 1.00 0.00 C ATOM 334 OE1 GLN A 34 87.802 11.043 -0.168 1.00 0.00 O ATOM 335 NE2 GLN A 34 88.226 8.838 -0.211 1.00 0.00 N ATOM 0 H GLN A 34 93.221 8.569 0.162 1.00 0.00 H new ATOM 0 HA GLN A 34 92.481 11.014 -1.025 1.00 0.00 H new ATOM 0 HB2 GLN A 34 91.262 8.695 -0.792 1.00 0.00 H new ATOM 0 HB3 GLN A 34 90.664 9.348 0.721 1.00 0.00 H new ATOM 0 HG2 GLN A 34 90.139 11.425 -1.009 1.00 0.00 H new ATOM 0 HG3 GLN A 34 89.936 10.039 -2.062 1.00 0.00 H new ATOM 0 HE21 GLN A 34 88.884 8.093 -0.441 1.00 0.00 H new ATOM 0 HE22 GLN A 34 87.314 8.609 0.185 1.00 0.00 H new ATOM 344 N ASN A 35 92.770 11.055 2.189 1.00 0.00 N ATOM 345 CA ASN A 35 92.723 11.892 3.379 1.00 0.00 C ATOM 346 C ASN A 35 93.633 13.102 3.219 1.00 0.00 C ATOM 347 O ASN A 35 93.175 14.245 3.229 1.00 0.00 O ATOM 348 CB ASN A 35 93.149 11.083 4.602 1.00 0.00 C ATOM 349 CG ASN A 35 92.520 11.594 5.884 1.00 0.00 C ATOM 350 OD1 ASN A 35 93.219 11.911 6.848 1.00 0.00 O ATOM 351 ND2 ASN A 35 91.196 11.677 5.902 1.00 0.00 N ATOM 0 H ASN A 35 93.290 10.186 2.307 1.00 0.00 H new ATOM 0 HA ASN A 35 91.700 12.241 3.516 1.00 0.00 H new ATOM 0 HB2 ASN A 35 92.873 10.039 4.457 1.00 0.00 H new ATOM 0 HB3 ASN A 35 94.234 11.116 4.695 1.00 0.00 H new ATOM 0 HD21 ASN A 35 90.717 12.014 6.737 1.00 0.00 H new ATOM 0 HD22 ASN A 35 90.657 11.404 5.081 1.00 0.00 H new ATOM 835 N ILE A 66 118.200 -2.744 1.501 1.00 0.00 N ATOM 836 CA ILE A 66 118.879 -3.781 2.265 1.00 0.00 C ATOM 837 C ILE A 66 120.294 -3.350 2.643 1.00 0.00 C ATOM 838 O ILE A 66 120.912 -3.943 3.525 1.00 0.00 O ATOM 839 CB ILE A 66 118.959 -5.100 1.478 1.00 0.00 C ATOM 840 CG1 ILE A 66 117.641 -5.376 0.753 1.00 0.00 C ATOM 841 CG2 ILE A 66 119.309 -6.253 2.407 1.00 0.00 C ATOM 842 CD1 ILE A 66 116.470 -5.596 1.688 1.00 0.00 C ATOM 0 HA ILE A 66 118.291 -3.938 3.169 1.00 0.00 H new ATOM 0 HB ILE A 66 119.747 -5.007 0.731 1.00 0.00 H new ATOM 0 HG12 ILE A 66 117.416 -4.538 0.093 1.00 0.00 H new ATOM 0 HG13 ILE A 66 117.761 -6.256 0.121 1.00 0.00 H new ATOM 0 HG21 ILE A 66 119.362 -7.179 1.834 1.00 0.00 H new ATOM 0 HG22 ILE A 66 120.274 -6.062 2.877 1.00 0.00 H new ATOM 0 HG23 ILE A 66 118.543 -6.346 3.177 1.00 0.00 H new ATOM 0 HD11 ILE A 66 115.569 -5.786 1.104 1.00 0.00 H new ATOM 0 HD12 ILE A 66 116.673 -6.453 2.331 1.00 0.00 H new ATOM 0 HD13 ILE A 66 116.323 -4.708 2.303 1.00 0.00 H new ATOM 854 N PHE A 67 120.804 -2.316 1.970 1.00 0.00 N ATOM 855 CA PHE A 67 122.150 -1.808 2.239 1.00 0.00 C ATOM 856 C PHE A 67 122.437 -1.770 3.739 1.00 0.00 C ATOM 857 O PHE A 67 123.575 -1.955 4.169 1.00 0.00 O ATOM 858 CB PHE A 67 122.317 -0.409 1.638 1.00 0.00 C ATOM 859 CG PHE A 67 123.536 -0.271 0.772 1.00 0.00 C ATOM 860 CD1 PHE A 67 124.793 -0.582 1.267 1.00 0.00 C ATOM 861 CD2 PHE A 67 123.426 0.170 -0.537 1.00 0.00 C ATOM 862 CE1 PHE A 67 125.916 -0.455 0.472 1.00 0.00 C ATOM 863 CE2 PHE A 67 124.546 0.299 -1.337 1.00 0.00 C ATOM 864 CZ PHE A 67 125.793 -0.015 -0.832 1.00 0.00 C ATOM 0 H PHE A 67 120.305 -1.815 1.235 1.00 0.00 H new ATOM 0 HA PHE A 67 122.865 -2.486 1.773 1.00 0.00 H new ATOM 0 HB2 PHE A 67 121.433 -0.168 1.048 1.00 0.00 H new ATOM 0 HB3 PHE A 67 122.370 0.321 2.446 1.00 0.00 H new ATOM 0 HD1 PHE A 67 124.896 -0.927 2.285 1.00 0.00 H new ATOM 0 HD2 PHE A 67 122.453 0.416 -0.937 1.00 0.00 H new ATOM 0 HE1 PHE A 67 126.890 -0.700 0.870 1.00 0.00 H new ATOM 0 HE2 PHE A 67 124.446 0.645 -2.355 1.00 0.00 H new ATOM 0 HZ PHE A 67 126.670 0.083 -1.455 1.00 0.00 H new ATOM 874 N THR A 68 121.393 -1.537 4.527 1.00 0.00 N ATOM 875 CA THR A 68 121.526 -1.485 5.977 1.00 0.00 C ATOM 876 C THR A 68 120.989 -2.763 6.615 1.00 0.00 C ATOM 877 O THR A 68 121.407 -3.144 7.708 1.00 0.00 O ATOM 878 CB THR A 68 120.787 -0.269 6.537 1.00 0.00 C ATOM 879 OG1 THR A 68 120.971 0.860 5.701 1.00 0.00 O ATOM 880 CG2 THR A 68 121.235 0.115 7.930 1.00 0.00 C ATOM 0 H THR A 68 120.445 -1.381 4.185 1.00 0.00 H new ATOM 0 HA THR A 68 122.585 -1.396 6.218 1.00 0.00 H new ATOM 0 HB THR A 68 119.738 -0.564 6.578 1.00 0.00 H new ATOM 0 HG1 THR A 68 120.489 1.627 6.076 1.00 0.00 H new ATOM 0 HG21 THR A 68 120.671 0.985 8.267 1.00 0.00 H new ATOM 0 HG22 THR A 68 121.059 -0.718 8.611 1.00 0.00 H new ATOM 0 HG23 THR A 68 122.298 0.355 7.917 1.00 0.00 H new ATOM 888 N ASP A 69 120.064 -3.424 5.924 1.00 0.00 N ATOM 889 CA ASP A 69 119.479 -4.662 6.427 1.00 0.00 C ATOM 890 C ASP A 69 120.483 -5.805 6.330 1.00 0.00 C ATOM 891 O ASP A 69 120.543 -6.670 7.204 1.00 0.00 O ATOM 892 CB ASP A 69 118.212 -5.009 5.645 1.00 0.00 C ATOM 893 CG ASP A 69 117.132 -5.605 6.528 1.00 0.00 C ATOM 894 OD1 ASP A 69 116.459 -4.834 7.243 1.00 0.00 O ATOM 895 OD2 ASP A 69 116.962 -6.842 6.504 1.00 0.00 O ATOM 0 H ASP A 69 119.705 -3.124 5.018 1.00 0.00 H new ATOM 0 HA ASP A 69 119.216 -4.516 7.475 1.00 0.00 H new ATOM 0 HB2 ASP A 69 117.828 -4.110 5.163 1.00 0.00 H new ATOM 0 HB3 ASP A 69 118.460 -5.715 4.852 1.00 0.00 H new ATOM 900 N GLN A 70 121.274 -5.799 5.262 1.00 0.00 N ATOM 901 CA GLN A 70 122.281 -6.830 5.049 1.00 0.00 C ATOM 902 C GLN A 70 123.400 -6.709 6.078 1.00 0.00 C ATOM 903 O GLN A 70 124.001 -7.706 6.477 1.00 0.00 O ATOM 904 CB GLN A 70 122.858 -6.726 3.636 1.00 0.00 C ATOM 905 CG GLN A 70 123.213 -8.071 3.024 1.00 0.00 C ATOM 906 CD GLN A 70 122.859 -8.153 1.553 1.00 0.00 C ATOM 907 OE1 GLN A 70 123.203 -7.268 0.768 1.00 0.00 O ATOM 908 NE2 GLN A 70 122.167 -9.219 1.169 1.00 0.00 N ATOM 0 H GLN A 70 121.236 -5.090 4.530 1.00 0.00 H new ATOM 0 HA GLN A 70 121.803 -7.803 5.166 1.00 0.00 H new ATOM 0 HB2 GLN A 70 122.135 -6.223 2.993 1.00 0.00 H new ATOM 0 HB3 GLN A 70 123.751 -6.101 3.662 1.00 0.00 H new ATOM 0 HG2 GLN A 70 124.281 -8.252 3.148 1.00 0.00 H new ATOM 0 HG3 GLN A 70 122.691 -8.861 3.564 1.00 0.00 H new ATOM 0 HE21 GLN A 70 121.902 -9.929 1.852 1.00 0.00 H new ATOM 0 HE22 GLN A 70 121.900 -9.328 0.191 1.00 0.00 H new ATOM 917 N VAL A 71 123.674 -5.479 6.504 1.00 0.00 N ATOM 918 CA VAL A 71 124.717 -5.225 7.486 1.00 0.00 C ATOM 919 C VAL A 71 124.161 -5.309 8.905 1.00 0.00 C ATOM 920 O VAL A 71 124.833 -5.789 9.818 1.00 0.00 O ATOM 921 CB VAL A 71 125.351 -3.838 7.267 1.00 0.00 C ATOM 922 CG1 VAL A 71 126.397 -3.542 8.333 1.00 0.00 C ATOM 923 CG2 VAL A 71 125.959 -3.746 5.876 1.00 0.00 C ATOM 0 H VAL A 71 123.186 -4.643 6.182 1.00 0.00 H new ATOM 0 HA VAL A 71 125.482 -5.991 7.357 1.00 0.00 H new ATOM 0 HB VAL A 71 124.565 -3.087 7.351 1.00 0.00 H new ATOM 0 HG11 VAL A 71 126.829 -2.557 8.155 1.00 0.00 H new ATOM 0 HG12 VAL A 71 125.929 -3.561 9.317 1.00 0.00 H new ATOM 0 HG13 VAL A 71 127.183 -4.296 8.291 1.00 0.00 H new ATOM 0 HG21 VAL A 71 126.403 -2.760 5.737 1.00 0.00 H new ATOM 0 HG22 VAL A 71 126.729 -4.509 5.764 1.00 0.00 H new ATOM 0 HG23 VAL A 71 125.182 -3.903 5.128 1.00 0.00 H new ATOM 933 N LEU A 72 122.929 -4.841 9.081 1.00 0.00 N ATOM 934 CA LEU A 72 122.281 -4.865 10.387 1.00 0.00 C ATOM 935 C LEU A 72 122.164 -6.293 10.909 1.00 0.00 C ATOM 936 O LEU A 72 122.182 -6.526 12.118 1.00 0.00 O ATOM 937 CB LEU A 72 120.894 -4.225 10.304 1.00 0.00 C ATOM 938 CG LEU A 72 120.137 -4.146 11.632 1.00 0.00 C ATOM 939 CD1 LEU A 72 120.501 -2.872 12.378 1.00 0.00 C ATOM 940 CD2 LEU A 72 118.637 -4.218 11.393 1.00 0.00 C ATOM 0 H LEU A 72 122.360 -4.441 8.335 1.00 0.00 H new ATOM 0 HA LEU A 72 122.896 -4.292 11.081 1.00 0.00 H new ATOM 0 HB2 LEU A 72 120.999 -3.217 9.903 1.00 0.00 H new ATOM 0 HB3 LEU A 72 120.292 -4.790 9.593 1.00 0.00 H new ATOM 0 HG LEU A 72 120.428 -4.997 12.247 1.00 0.00 H new ATOM 0 HD11 LEU A 72 119.953 -2.833 13.320 1.00 0.00 H new ATOM 0 HD12 LEU A 72 121.572 -2.862 12.580 1.00 0.00 H new ATOM 0 HD13 LEU A 72 120.239 -2.007 11.769 1.00 0.00 H new ATOM 0 HD21 LEU A 72 118.113 -4.161 12.347 1.00 0.00 H new ATOM 0 HD22 LEU A 72 118.329 -3.386 10.759 1.00 0.00 H new ATOM 0 HD23 LEU A 72 118.392 -5.159 10.901 1.00 0.00 H new ATOM 952 N SER A 73 122.049 -7.246 9.991 1.00 0.00 N ATOM 953 CA SER A 73 121.933 -8.653 10.359 1.00 0.00 C ATOM 954 C SER A 73 123.291 -9.225 10.750 1.00 0.00 C ATOM 955 O SER A 73 123.373 -10.204 11.492 1.00 0.00 O ATOM 956 CB SER A 73 121.344 -9.459 9.200 1.00 0.00 C ATOM 957 OG SER A 73 119.977 -9.142 9.001 1.00 0.00 O ATOM 0 H SER A 73 122.034 -7.070 8.986 1.00 0.00 H new ATOM 0 HA SER A 73 121.266 -8.724 11.218 1.00 0.00 H new ATOM 0 HB2 SER A 73 121.905 -9.253 8.288 1.00 0.00 H new ATOM 0 HB3 SER A 73 121.447 -10.525 9.404 1.00 0.00 H new ATOM 0 HG SER A 73 119.905 -8.348 8.431 1.00 0.00 H new ATOM 963 N VAL A 74 124.357 -8.605 10.251 1.00 0.00 N ATOM 964 CA VAL A 74 125.711 -9.050 10.553 1.00 0.00 C ATOM 965 C VAL A 74 125.961 -9.035 12.056 1.00 0.00 C ATOM 966 O VAL A 74 126.717 -9.855 12.579 1.00 0.00 O ATOM 967 CB VAL A 74 126.759 -8.169 9.847 1.00 0.00 C ATOM 968 CG1 VAL A 74 128.171 -8.611 10.204 1.00 0.00 C ATOM 969 CG2 VAL A 74 126.548 -8.203 8.342 1.00 0.00 C ATOM 0 H VAL A 74 124.308 -7.793 9.636 1.00 0.00 H new ATOM 0 HA VAL A 74 125.809 -10.071 10.184 1.00 0.00 H new ATOM 0 HB VAL A 74 126.633 -7.143 10.192 1.00 0.00 H new ATOM 0 HG11 VAL A 74 128.892 -7.973 9.693 1.00 0.00 H new ATOM 0 HG12 VAL A 74 128.316 -8.531 11.281 1.00 0.00 H new ATOM 0 HG13 VAL A 74 128.318 -9.646 9.894 1.00 0.00 H new ATOM 0 HG21 VAL A 74 127.295 -7.576 7.856 1.00 0.00 H new ATOM 0 HG22 VAL A 74 126.645 -9.228 7.984 1.00 0.00 H new ATOM 0 HG23 VAL A 74 125.552 -7.829 8.106 1.00 0.00 H new