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 Set 1.1: A 28 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 31 THR OG1 : rot -18:sc= 0.469 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= -1.02 USER MOD Single : A 24 SER OG : rot 64:sc= 1.19 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= -0.33 X(o=-0.33,f=0) USER MOD Single : A 68 THR OG1 : rot 85:sc= 1.11 USER MOD Single : A 70 GLN : amide:sc= -0.0946 K(o=-0.095,f=-2.4!) USER MOD Single : A 73 SER OG : rot 87:sc= 0.225 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 15 100.888 -18.407 2.498 1.00 0.00 N ATOM 36 CA LEU A 15 101.742 -17.247 2.708 1.00 0.00 C ATOM 37 C LEU A 15 101.027 -15.976 2.266 1.00 0.00 C ATOM 38 O LEU A 15 101.241 -14.901 2.828 1.00 0.00 O ATOM 39 CB LEU A 15 103.056 -17.404 1.941 1.00 0.00 C ATOM 40 CG LEU A 15 102.923 -17.383 0.417 1.00 0.00 C ATOM 41 CD1 LEU A 15 102.953 -15.953 -0.101 1.00 0.00 C ATOM 42 CD2 LEU A 15 104.028 -18.208 -0.225 1.00 0.00 C ATOM 0 HA LEU A 15 101.966 -17.173 3.772 1.00 0.00 H new ATOM 0 HB2 LEU A 15 103.733 -16.604 2.242 1.00 0.00 H new ATOM 0 HB3 LEU A 15 103.522 -18.344 2.237 1.00 0.00 H new ATOM 0 HG LEU A 15 101.964 -17.825 0.148 1.00 0.00 H new ATOM 0 HD11 LEU A 15 102.857 -15.957 -1.187 1.00 0.00 H new ATOM 0 HD12 LEU A 15 102.127 -15.391 0.334 1.00 0.00 H new ATOM 0 HD13 LEU A 15 103.897 -15.485 0.178 1.00 0.00 H new ATOM 0 HD21 LEU A 15 103.918 -18.182 -1.309 1.00 0.00 H new ATOM 0 HD22 LEU A 15 104.998 -17.795 0.051 1.00 0.00 H new ATOM 0 HD23 LEU A 15 103.961 -19.239 0.122 1.00 0.00 H new ATOM 54 N THR A 16 100.172 -16.110 1.256 1.00 0.00 N ATOM 55 CA THR A 16 99.417 -14.976 0.739 1.00 0.00 C ATOM 56 C THR A 16 98.342 -14.549 1.728 1.00 0.00 C ATOM 57 O THR A 16 97.970 -13.377 1.784 1.00 0.00 O ATOM 58 CB THR A 16 98.781 -15.328 -0.607 1.00 0.00 C ATOM 59 OG1 THR A 16 99.726 -15.945 -1.462 1.00 0.00 O ATOM 60 CG2 THR A 16 98.218 -14.127 -1.334 1.00 0.00 C ATOM 0 H THR A 16 99.986 -16.993 0.780 1.00 0.00 H new ATOM 0 HA THR A 16 100.107 -14.144 0.596 1.00 0.00 H new ATOM 0 HB THR A 16 97.961 -16.006 -0.371 1.00 0.00 H new ATOM 0 HG1 THR A 16 99.300 -16.164 -2.317 1.00 0.00 H new ATOM 0 HG21 THR A 16 97.782 -14.446 -2.281 1.00 0.00 H new ATOM 0 HG22 THR A 16 97.449 -13.658 -0.720 1.00 0.00 H new ATOM 0 HG23 THR A 16 99.017 -13.410 -1.526 1.00 0.00 H new ATOM 68 N GLN A 17 97.849 -15.500 2.516 1.00 0.00 N ATOM 69 CA GLN A 17 96.823 -15.202 3.504 1.00 0.00 C ATOM 70 C GLN A 17 97.358 -14.207 4.530 1.00 0.00 C ATOM 71 O GLN A 17 96.746 -13.168 4.780 1.00 0.00 O ATOM 72 CB GLN A 17 96.338 -16.494 4.183 1.00 0.00 C ATOM 73 CG GLN A 17 96.881 -16.711 5.588 1.00 0.00 C ATOM 74 CD GLN A 17 96.098 -17.753 6.363 1.00 0.00 C ATOM 75 OE1 GLN A 17 96.251 -18.954 6.140 1.00 0.00 O ATOM 76 NE2 GLN A 17 95.251 -17.297 7.278 1.00 0.00 N ATOM 0 H GLN A 17 98.142 -16.477 2.489 1.00 0.00 H new ATOM 0 HA GLN A 17 95.968 -14.748 3.002 1.00 0.00 H new ATOM 0 HB2 GLN A 17 95.249 -16.480 4.226 1.00 0.00 H new ATOM 0 HB3 GLN A 17 96.621 -17.344 3.562 1.00 0.00 H new ATOM 0 HG2 GLN A 17 97.925 -17.018 5.526 1.00 0.00 H new ATOM 0 HG3 GLN A 17 96.858 -15.767 6.132 1.00 0.00 H new ATOM 0 HE21 GLN A 17 95.156 -16.293 7.430 1.00 0.00 H new ATOM 0 HE22 GLN A 17 94.695 -17.951 7.829 1.00 0.00 H new ATOM 85 N VAL A 18 98.510 -14.528 5.117 1.00 0.00 N ATOM 86 CA VAL A 18 99.124 -13.650 6.106 1.00 0.00 C ATOM 87 C VAL A 18 99.466 -12.321 5.462 1.00 0.00 C ATOM 88 O VAL A 18 99.358 -11.268 6.087 1.00 0.00 O ATOM 89 CB VAL A 18 100.407 -14.246 6.721 1.00 0.00 C ATOM 90 CG1 VAL A 18 100.655 -13.656 8.100 1.00 0.00 C ATOM 91 CG2 VAL A 18 100.331 -15.766 6.792 1.00 0.00 C ATOM 0 H VAL A 18 99.032 -15.383 4.926 1.00 0.00 H new ATOM 0 HA VAL A 18 98.398 -13.522 6.909 1.00 0.00 H new ATOM 0 HB VAL A 18 101.245 -13.986 6.074 1.00 0.00 H new ATOM 0 HG11 VAL A 18 101.564 -14.086 8.522 1.00 0.00 H new ATOM 0 HG12 VAL A 18 100.769 -12.575 8.018 1.00 0.00 H new ATOM 0 HG13 VAL A 18 99.810 -13.883 8.750 1.00 0.00 H new ATOM 0 HG21 VAL A 18 101.250 -16.156 7.230 1.00 0.00 H new ATOM 0 HG22 VAL A 18 99.482 -16.059 7.409 1.00 0.00 H new ATOM 0 HG23 VAL A 18 100.207 -16.171 5.788 1.00 0.00 H new ATOM 101 N LYS A 19 99.858 -12.376 4.192 1.00 0.00 N ATOM 102 CA LYS A 19 100.193 -11.172 3.451 1.00 0.00 C ATOM 103 C LYS A 19 99.026 -10.195 3.498 1.00 0.00 C ATOM 104 O LYS A 19 99.209 -8.984 3.389 1.00 0.00 O ATOM 105 CB LYS A 19 100.542 -11.511 2.000 1.00 0.00 C ATOM 106 CG LYS A 19 101.654 -10.648 1.426 1.00 0.00 C ATOM 107 CD LYS A 19 101.388 -10.289 -0.027 1.00 0.00 C ATOM 108 CE LYS A 19 102.042 -8.970 -0.404 1.00 0.00 C ATOM 109 NZ LYS A 19 101.179 -8.159 -1.308 1.00 0.00 N ATOM 0 H LYS A 19 99.950 -13.241 3.659 1.00 0.00 H new ATOM 0 HA LYS A 19 101.065 -10.709 3.913 1.00 0.00 H new ATOM 0 HB2 LYS A 19 100.839 -12.558 1.941 1.00 0.00 H new ATOM 0 HB3 LYS A 19 99.650 -11.397 1.384 1.00 0.00 H new ATOM 0 HG2 LYS A 19 101.749 -9.736 2.015 1.00 0.00 H new ATOM 0 HG3 LYS A 19 102.603 -11.178 1.503 1.00 0.00 H new ATOM 0 HD2 LYS A 19 101.765 -11.081 -0.673 1.00 0.00 H new ATOM 0 HD3 LYS A 19 100.313 -10.225 -0.196 1.00 0.00 H new ATOM 0 HE2 LYS A 19 102.257 -8.400 0.500 1.00 0.00 H new ATOM 0 HE3 LYS A 19 102.997 -9.165 -0.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 101.662 -7.268 -1.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 100.994 -8.692 -2.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 100.278 -7.951 -0.833 1.00 0.00 H new ATOM 123 N GLU A 20 97.822 -10.735 3.684 1.00 0.00 N ATOM 124 CA GLU A 20 96.628 -9.906 3.771 1.00 0.00 C ATOM 125 C GLU A 20 96.554 -9.238 5.140 1.00 0.00 C ATOM 126 O GLU A 20 95.939 -8.184 5.299 1.00 0.00 O ATOM 127 CB GLU A 20 95.373 -10.745 3.531 1.00 0.00 C ATOM 128 CG GLU A 20 95.348 -11.428 2.173 1.00 0.00 C ATOM 129 CD GLU A 20 93.997 -12.035 1.851 1.00 0.00 C ATOM 130 OE1 GLU A 20 92.997 -11.621 2.473 1.00 0.00 O ATOM 131 OE2 GLU A 20 93.939 -12.924 0.976 1.00 0.00 O ATOM 0 H GLU A 20 97.651 -11.736 3.776 1.00 0.00 H new ATOM 0 HA GLU A 20 96.684 -9.137 3.001 1.00 0.00 H new ATOM 0 HB2 GLU A 20 95.298 -11.503 4.311 1.00 0.00 H new ATOM 0 HB3 GLU A 20 94.495 -10.105 3.623 1.00 0.00 H new ATOM 0 HG2 GLU A 20 95.610 -10.704 1.401 1.00 0.00 H new ATOM 0 HG3 GLU A 20 96.108 -12.209 2.149 1.00 0.00 H new ATOM 138 N SER A 21 97.192 -9.864 6.127 1.00 0.00 N ATOM 139 CA SER A 21 97.210 -9.345 7.485 1.00 0.00 C ATOM 140 C SER A 21 98.473 -8.530 7.738 1.00 0.00 C ATOM 141 O SER A 21 98.401 -7.371 8.150 1.00 0.00 O ATOM 142 CB SER A 21 97.139 -10.495 8.481 1.00 0.00 C ATOM 143 OG SER A 21 95.960 -10.424 9.264 1.00 0.00 O ATOM 0 H SER A 21 97.705 -10.737 6.006 1.00 0.00 H new ATOM 0 HA SER A 21 96.344 -8.695 7.613 1.00 0.00 H new ATOM 0 HB2 SER A 21 97.167 -11.445 7.946 1.00 0.00 H new ATOM 0 HB3 SER A 21 98.013 -10.470 9.132 1.00 0.00 H new ATOM 0 HG SER A 21 95.940 -11.175 9.893 1.00 0.00 H new ATOM 149 N LEU A 22 99.634 -9.136 7.486 1.00 0.00 N ATOM 150 CA LEU A 22 100.902 -8.446 7.686 1.00 0.00 C ATOM 151 C LEU A 22 100.984 -7.215 6.790 1.00 0.00 C ATOM 152 O LEU A 22 101.778 -6.307 7.034 1.00 0.00 O ATOM 153 CB LEU A 22 102.073 -9.386 7.398 1.00 0.00 C ATOM 154 CG LEU A 22 102.217 -9.805 5.935 1.00 0.00 C ATOM 155 CD1 LEU A 22 103.276 -8.963 5.238 1.00 0.00 C ATOM 156 CD2 LEU A 22 102.557 -11.285 5.832 1.00 0.00 C ATOM 0 H LEU A 22 99.719 -10.094 7.146 1.00 0.00 H new ATOM 0 HA LEU A 22 100.959 -8.126 8.726 1.00 0.00 H new ATOM 0 HB2 LEU A 22 102.996 -8.900 7.714 1.00 0.00 H new ATOM 0 HB3 LEU A 22 101.959 -10.282 8.008 1.00 0.00 H new ATOM 0 HG LEU A 22 101.263 -9.637 5.436 1.00 0.00 H new ATOM 0 HD11 LEU A 22 103.364 -9.277 4.198 1.00 0.00 H new ATOM 0 HD12 LEU A 22 102.989 -7.912 5.277 1.00 0.00 H new ATOM 0 HD13 LEU A 22 104.235 -9.096 5.739 1.00 0.00 H new ATOM 0 HD21 LEU A 22 102.655 -11.564 4.783 1.00 0.00 H new ATOM 0 HD22 LEU A 22 103.497 -11.479 6.349 1.00 0.00 H new ATOM 0 HD23 LEU A 22 101.763 -11.874 6.291 1.00 0.00 H new ATOM 168 N SER A 23 100.150 -7.193 5.755 1.00 0.00 N ATOM 169 CA SER A 23 100.116 -6.076 4.822 1.00 0.00 C ATOM 170 C SER A 23 98.751 -5.391 4.833 1.00 0.00 C ATOM 171 O SER A 23 98.505 -4.473 4.051 1.00 0.00 O ATOM 172 CB SER A 23 100.446 -6.555 3.407 1.00 0.00 C ATOM 173 OG SER A 23 101.217 -5.593 2.708 1.00 0.00 O ATOM 0 H SER A 23 99.488 -7.939 5.542 1.00 0.00 H new ATOM 0 HA SER A 23 100.866 -5.352 5.139 1.00 0.00 H new ATOM 0 HB2 SER A 23 100.993 -7.497 3.457 1.00 0.00 H new ATOM 0 HB3 SER A 23 99.523 -6.751 2.862 1.00 0.00 H new ATOM 0 HG SER A 23 101.415 -5.924 1.807 1.00 0.00 H new ATOM 179 N SER A 24 97.860 -5.834 5.723 1.00 0.00 N ATOM 180 CA SER A 24 96.528 -5.246 5.816 1.00 0.00 C ATOM 181 C SER A 24 96.604 -3.753 6.121 1.00 0.00 C ATOM 182 O SER A 24 95.672 -3.003 5.831 1.00 0.00 O ATOM 183 CB SER A 24 95.701 -5.961 6.887 1.00 0.00 C ATOM 184 OG SER A 24 94.489 -6.460 6.348 1.00 0.00 O ATOM 0 H SER A 24 98.037 -6.591 6.383 1.00 0.00 H new ATOM 0 HA SER A 24 96.040 -5.371 4.850 1.00 0.00 H new ATOM 0 HB2 SER A 24 96.280 -6.782 7.310 1.00 0.00 H new ATOM 0 HB3 SER A 24 95.483 -5.272 7.703 1.00 0.00 H new ATOM 0 HG SER A 24 94.687 -7.144 5.675 1.00 0.00 H new ATOM 190 N TYR A 25 97.725 -3.326 6.689 1.00 0.00 N ATOM 191 CA TYR A 25 97.928 -1.920 7.012 1.00 0.00 C ATOM 192 C TYR A 25 98.758 -1.251 5.925 1.00 0.00 C ATOM 193 O TYR A 25 98.826 -0.024 5.843 1.00 0.00 O ATOM 194 CB TYR A 25 98.612 -1.773 8.373 1.00 0.00 C ATOM 195 CG TYR A 25 97.980 -0.723 9.258 1.00 0.00 C ATOM 196 CD1 TYR A 25 98.182 0.630 9.018 1.00 0.00 C ATOM 197 CD2 TYR A 25 97.180 -1.085 10.336 1.00 0.00 C ATOM 198 CE1 TYR A 25 97.606 1.592 9.826 1.00 0.00 C ATOM 199 CE2 TYR A 25 96.599 -0.129 11.148 1.00 0.00 C ATOM 200 CZ TYR A 25 96.816 1.208 10.889 1.00 0.00 C ATOM 201 OH TYR A 25 96.241 2.163 11.695 1.00 0.00 O ATOM 0 H TYR A 25 98.507 -3.933 6.935 1.00 0.00 H new ATOM 0 HA TYR A 25 96.956 -1.430 7.065 1.00 0.00 H new ATOM 0 HB2 TYR A 25 98.587 -2.733 8.888 1.00 0.00 H new ATOM 0 HB3 TYR A 25 99.661 -1.522 8.218 1.00 0.00 H new ATOM 0 HD1 TYR A 25 98.799 0.935 8.186 1.00 0.00 H new ATOM 0 HD2 TYR A 25 97.010 -2.131 10.543 1.00 0.00 H new ATOM 0 HE1 TYR A 25 97.774 2.640 9.626 1.00 0.00 H new ATOM 0 HE2 TYR A 25 95.979 -0.427 11.980 1.00 0.00 H new ATOM 0 HH TYR A 25 95.715 1.725 12.396 1.00 0.00 H new ATOM 211 N TRP A 26 99.366 -2.072 5.076 1.00 0.00 N ATOM 212 CA TRP A 26 100.166 -1.575 3.971 1.00 0.00 C ATOM 213 C TRP A 26 99.287 -1.436 2.738 1.00 0.00 C ATOM 214 O TRP A 26 99.556 -0.626 1.851 1.00 0.00 O ATOM 215 CB TRP A 26 101.336 -2.517 3.685 1.00 0.00 C ATOM 216 CG TRP A 26 102.212 -2.056 2.559 1.00 0.00 C ATOM 217 CD1 TRP A 26 101.871 -1.967 1.240 1.00 0.00 C ATOM 218 CD2 TRP A 26 103.573 -1.622 2.654 1.00 0.00 C ATOM 219 NE1 TRP A 26 102.938 -1.505 0.509 1.00 0.00 N ATOM 220 CE2 TRP A 26 103.994 -1.285 1.353 1.00 0.00 C ATOM 221 CE3 TRP A 26 104.477 -1.486 3.711 1.00 0.00 C ATOM 222 CZ2 TRP A 26 105.279 -0.820 1.083 1.00 0.00 C ATOM 223 CZ3 TRP A 26 105.752 -1.024 3.442 1.00 0.00 C ATOM 224 CH2 TRP A 26 106.142 -0.696 2.137 1.00 0.00 C ATOM 0 H TRP A 26 99.317 -3.089 5.136 1.00 0.00 H new ATOM 0 HA TRP A 26 100.575 -0.600 4.237 1.00 0.00 H new ATOM 0 HB2 TRP A 26 101.940 -2.618 4.587 1.00 0.00 H new ATOM 0 HB3 TRP A 26 100.946 -3.507 3.450 1.00 0.00 H new ATOM 0 HD1 TRP A 26 100.904 -2.222 0.832 1.00 0.00 H new ATOM 0 HE1 TRP A 26 102.943 -1.351 -0.499 1.00 0.00 H new ATOM 0 HE3 TRP A 26 104.185 -1.737 4.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 105.583 -0.567 0.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 106.459 -0.914 4.251 1.00 0.00 H new ATOM 0 HH2 TRP A 26 107.145 -0.338 1.959 1.00 0.00 H new ATOM 235 N GLU A 27 98.217 -2.228 2.704 1.00 0.00 N ATOM 236 CA GLU A 27 97.274 -2.192 1.597 1.00 0.00 C ATOM 237 C GLU A 27 96.270 -1.062 1.791 1.00 0.00 C ATOM 238 O GLU A 27 95.681 -0.568 0.830 1.00 0.00 O ATOM 239 CB GLU A 27 96.545 -3.530 1.471 1.00 0.00 C ATOM 240 CG GLU A 27 95.597 -3.597 0.283 1.00 0.00 C ATOM 241 CD GLU A 27 96.304 -3.970 -1.006 1.00 0.00 C ATOM 242 OE1 GLU A 27 96.961 -3.089 -1.600 1.00 0.00 O ATOM 243 OE2 GLU A 27 96.203 -5.144 -1.420 1.00 0.00 O ATOM 0 H GLU A 27 97.985 -2.902 3.433 1.00 0.00 H new ATOM 0 HA GLU A 27 97.830 -2.011 0.677 1.00 0.00 H new ATOM 0 HB2 GLU A 27 97.281 -4.329 1.383 1.00 0.00 H new ATOM 0 HB3 GLU A 27 95.982 -3.715 2.386 1.00 0.00 H new ATOM 0 HG2 GLU A 27 94.814 -4.327 0.488 1.00 0.00 H new ATOM 0 HG3 GLU A 27 95.107 -2.631 0.158 1.00 0.00 H new ATOM 250 N SER A 28 96.088 -0.650 3.042 1.00 0.00 N ATOM 251 CA SER A 28 95.166 0.430 3.364 1.00 0.00 C ATOM 252 C SER A 28 95.785 1.771 3.018 1.00 0.00 C ATOM 253 O SER A 28 95.160 2.614 2.378 1.00 0.00 O ATOM 254 CB SER A 28 94.802 0.387 4.845 1.00 0.00 C ATOM 255 OG SER A 28 93.563 1.029 5.089 1.00 0.00 O ATOM 0 H SER A 28 96.568 -1.049 3.849 1.00 0.00 H new ATOM 0 HA SER A 28 94.258 0.301 2.774 1.00 0.00 H new ATOM 0 HB2 SER A 28 94.749 -0.649 5.179 1.00 0.00 H new ATOM 0 HB3 SER A 28 95.586 0.870 5.429 1.00 0.00 H new ATOM 0 HG SER A 28 93.354 0.985 6.046 1.00 0.00 H new ATOM 261 N ALA A 29 97.030 1.953 3.433 1.00 0.00 N ATOM 262 CA ALA A 29 97.751 3.188 3.152 1.00 0.00 C ATOM 263 C ALA A 29 97.651 3.531 1.670 1.00 0.00 C ATOM 264 O ALA A 29 97.692 4.699 1.283 1.00 0.00 O ATOM 265 CB ALA A 29 99.206 3.063 3.575 1.00 0.00 C ATOM 0 H ALA A 29 97.562 1.264 3.964 1.00 0.00 H new ATOM 0 HA ALA A 29 97.296 3.995 3.726 1.00 0.00 H new ATOM 0 HB1 ALA A 29 99.729 3.994 3.358 1.00 0.00 H new ATOM 0 HB2 ALA A 29 99.258 2.859 4.644 1.00 0.00 H new ATOM 0 HB3 ALA A 29 99.676 2.247 3.026 1.00 0.00 H new ATOM 271 N LYS A 30 97.504 2.496 0.847 1.00 0.00 N ATOM 272 CA LYS A 30 97.381 2.672 -0.593 1.00 0.00 C ATOM 273 C LYS A 30 95.927 2.928 -0.979 1.00 0.00 C ATOM 274 O LYS A 30 95.649 3.617 -1.959 1.00 0.00 O ATOM 275 CB LYS A 30 97.907 1.438 -1.326 1.00 0.00 C ATOM 276 CG LYS A 30 98.477 1.745 -2.702 1.00 0.00 C ATOM 277 CD LYS A 30 99.739 2.585 -2.606 1.00 0.00 C ATOM 278 CE LYS A 30 100.706 2.268 -3.736 1.00 0.00 C ATOM 279 NZ LYS A 30 100.597 3.247 -4.852 1.00 0.00 N ATOM 0 H LYS A 30 97.467 1.525 1.156 1.00 0.00 H new ATOM 0 HA LYS A 30 97.977 3.537 -0.885 1.00 0.00 H new ATOM 0 HB2 LYS A 30 98.680 0.967 -0.719 1.00 0.00 H new ATOM 0 HB3 LYS A 30 97.098 0.715 -1.430 1.00 0.00 H new ATOM 0 HG2 LYS A 30 98.698 0.813 -3.222 1.00 0.00 H new ATOM 0 HG3 LYS A 30 97.731 2.273 -3.297 1.00 0.00 H new ATOM 0 HD2 LYS A 30 99.477 3.643 -2.636 1.00 0.00 H new ATOM 0 HD3 LYS A 30 100.226 2.404 -1.648 1.00 0.00 H new ATOM 0 HE2 LYS A 30 101.726 2.268 -3.352 1.00 0.00 H new ATOM 0 HE3 LYS A 30 100.507 1.265 -4.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 101.273 2.995 -5.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 99.631 3.229 -5.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 100.811 4.201 -4.499 1.00 0.00 H new ATOM 293 N THR A 31 95.000 2.372 -0.200 1.00 0.00 N ATOM 294 CA THR A 31 93.577 2.550 -0.469 1.00 0.00 C ATOM 295 C THR A 31 93.150 3.988 -0.196 1.00 0.00 C ATOM 296 O THR A 31 92.225 4.502 -0.826 1.00 0.00 O ATOM 297 CB THR A 31 92.744 1.587 0.380 1.00 0.00 C ATOM 298 OG1 THR A 31 92.894 1.873 1.759 1.00 0.00 O ATOM 299 CG2 THR A 31 93.112 0.133 0.171 1.00 0.00 C ATOM 0 H THR A 31 95.209 1.798 0.617 1.00 0.00 H new ATOM 0 HA THR A 31 93.404 2.330 -1.522 1.00 0.00 H new ATOM 0 HB THR A 31 91.714 1.736 0.056 1.00 0.00 H new ATOM 0 HG1 THR A 31 93.696 2.420 1.894 1.00 0.00 H new ATOM 0 HG21 THR A 31 92.484 -0.496 0.802 1.00 0.00 H new ATOM 0 HG22 THR A 31 92.958 -0.135 -0.874 1.00 0.00 H new ATOM 0 HG23 THR A 31 94.159 -0.019 0.434 1.00 0.00 H new ATOM 307 N ALA A 32 93.833 4.638 0.744 1.00 0.00 N ATOM 308 CA ALA A 32 93.524 6.020 1.094 1.00 0.00 C ATOM 309 C ALA A 32 94.557 6.985 0.517 1.00 0.00 C ATOM 310 O ALA A 32 94.552 8.174 0.838 1.00 0.00 O ATOM 311 CB ALA A 32 93.441 6.174 2.606 1.00 0.00 C ATOM 0 H ALA A 32 94.602 4.230 1.275 1.00 0.00 H new ATOM 0 HA ALA A 32 92.556 6.269 0.658 1.00 0.00 H new ATOM 0 HB1 ALA A 32 93.210 7.210 2.854 1.00 0.00 H new ATOM 0 HB2 ALA A 32 92.657 5.524 2.995 1.00 0.00 H new ATOM 0 HB3 ALA A 32 94.396 5.898 3.053 1.00 0.00 H new ATOM 317 N ALA A 33 95.437 6.473 -0.340 1.00 0.00 N ATOM 318 CA ALA A 33 96.463 7.299 -0.960 1.00 0.00 C ATOM 319 C ALA A 33 95.965 7.875 -2.279 1.00 0.00 C ATOM 320 O ALA A 33 96.023 9.085 -2.501 1.00 0.00 O ATOM 321 CB ALA A 33 97.734 6.491 -1.179 1.00 0.00 C ATOM 0 H ALA A 33 95.458 5.492 -0.619 1.00 0.00 H new ATOM 0 HA ALA A 33 96.689 8.127 -0.288 1.00 0.00 H new ATOM 0 HB1 ALA A 33 98.491 7.123 -1.643 1.00 0.00 H new ATOM 0 HB2 ALA A 33 98.103 6.127 -0.220 1.00 0.00 H new ATOM 0 HB3 ALA A 33 97.519 5.644 -1.831 1.00 0.00 H new ATOM 327 N GLN A 34 95.469 7.002 -3.150 1.00 0.00 N ATOM 328 CA GLN A 34 94.952 7.427 -4.445 1.00 0.00 C ATOM 329 C GLN A 34 93.824 8.440 -4.275 1.00 0.00 C ATOM 330 O GLN A 34 93.536 9.221 -5.182 1.00 0.00 O ATOM 331 CB GLN A 34 94.453 6.219 -5.242 1.00 0.00 C ATOM 332 CG GLN A 34 94.693 6.336 -6.738 1.00 0.00 C ATOM 333 CD GLN A 34 95.833 5.459 -7.217 1.00 0.00 C ATOM 334 OE1 GLN A 34 97.005 5.790 -7.038 1.00 0.00 O ATOM 335 NE2 GLN A 34 95.494 4.330 -7.830 1.00 0.00 N ATOM 0 H GLN A 34 95.414 5.997 -2.982 1.00 0.00 H new ATOM 0 HA GLN A 34 95.765 7.904 -4.993 1.00 0.00 H new ATOM 0 HB2 GLN A 34 94.948 5.321 -4.872 1.00 0.00 H new ATOM 0 HB3 GLN A 34 93.385 6.092 -5.063 1.00 0.00 H new ATOM 0 HG2 GLN A 34 93.782 6.064 -7.271 1.00 0.00 H new ATOM 0 HG3 GLN A 34 94.909 7.375 -6.987 1.00 0.00 H new ATOM 0 HE21 GLN A 34 94.510 4.094 -7.957 1.00 0.00 H new ATOM 0 HE22 GLN A 34 96.218 3.699 -8.173 1.00 0.00 H new ATOM 344 N ASN A 35 93.195 8.424 -3.105 1.00 0.00 N ATOM 345 CA ASN A 35 92.105 9.342 -2.810 1.00 0.00 C ATOM 346 C ASN A 35 92.641 10.743 -2.544 1.00 0.00 C ATOM 347 O ASN A 35 92.353 11.682 -3.286 1.00 0.00 O ATOM 348 CB ASN A 35 91.320 8.851 -1.595 1.00 0.00 C ATOM 349 CG ASN A 35 89.878 9.320 -1.608 1.00 0.00 C ATOM 350 OD1 ASN A 35 88.953 8.520 -1.748 1.00 0.00 O ATOM 351 ND2 ASN A 35 89.679 10.625 -1.461 1.00 0.00 N ATOM 0 H ASN A 35 93.423 7.783 -2.345 1.00 0.00 H new ATOM 0 HA ASN A 35 91.443 9.379 -3.675 1.00 0.00 H new ATOM 0 HB2 ASN A 35 91.344 7.762 -1.567 1.00 0.00 H new ATOM 0 HB3 ASN A 35 91.806 9.204 -0.685 1.00 0.00 H new ATOM 0 HD21 ASN A 35 88.730 10.999 -1.461 1.00 0.00 H new ATOM 0 HD22 ASN A 35 90.475 11.253 -1.348 1.00 0.00 H new ATOM 835 N ILE A 66 119.713 -1.354 5.672 1.00 0.00 N ATOM 836 CA ILE A 66 119.662 -2.765 5.325 1.00 0.00 C ATOM 837 C ILE A 66 120.994 -3.455 5.605 1.00 0.00 C ATOM 838 O ILE A 66 121.093 -4.678 5.532 1.00 0.00 O ATOM 839 CB ILE A 66 119.304 -2.963 3.841 1.00 0.00 C ATOM 840 CG1 ILE A 66 118.135 -2.058 3.446 1.00 0.00 C ATOM 841 CG2 ILE A 66 118.974 -4.423 3.560 1.00 0.00 C ATOM 842 CD1 ILE A 66 117.780 -2.136 1.978 1.00 0.00 C ATOM 0 HA ILE A 66 118.887 -3.212 5.947 1.00 0.00 H new ATOM 0 HB ILE A 66 120.169 -2.687 3.238 1.00 0.00 H new ATOM 0 HG12 ILE A 66 117.261 -2.329 4.038 1.00 0.00 H new ATOM 0 HG13 ILE A 66 118.383 -1.027 3.697 1.00 0.00 H new ATOM 0 HG21 ILE A 66 118.723 -4.543 2.506 1.00 0.00 H new ATOM 0 HG22 ILE A 66 119.837 -5.044 3.801 1.00 0.00 H new ATOM 0 HG23 ILE A 66 118.125 -4.728 4.172 1.00 0.00 H new ATOM 0 HD11 ILE A 66 116.943 -1.469 1.770 1.00 0.00 H new ATOM 0 HD12 ILE A 66 118.640 -1.837 1.379 1.00 0.00 H new ATOM 0 HD13 ILE A 66 117.500 -3.159 1.725 1.00 0.00 H new ATOM 854 N PHE A 67 122.022 -2.665 5.928 1.00 0.00 N ATOM 855 CA PHE A 67 123.346 -3.213 6.220 1.00 0.00 C ATOM 856 C PHE A 67 123.244 -4.423 7.143 1.00 0.00 C ATOM 857 O PHE A 67 124.069 -5.335 7.083 1.00 0.00 O ATOM 858 CB PHE A 67 124.236 -2.143 6.856 1.00 0.00 C ATOM 859 CG PHE A 67 123.716 -1.629 8.169 1.00 0.00 C ATOM 860 CD1 PHE A 67 122.725 -0.661 8.207 1.00 0.00 C ATOM 861 CD2 PHE A 67 124.220 -2.115 9.365 1.00 0.00 C ATOM 862 CE1 PHE A 67 122.246 -0.187 9.414 1.00 0.00 C ATOM 863 CE2 PHE A 67 123.744 -1.644 10.575 1.00 0.00 C ATOM 864 CZ PHE A 67 122.758 -0.679 10.599 1.00 0.00 C ATOM 0 H PHE A 67 121.962 -1.649 5.993 1.00 0.00 H new ATOM 0 HA PHE A 67 123.793 -3.535 5.279 1.00 0.00 H new ATOM 0 HB2 PHE A 67 125.234 -2.555 7.006 1.00 0.00 H new ATOM 0 HB3 PHE A 67 124.337 -1.308 6.163 1.00 0.00 H new ATOM 0 HD1 PHE A 67 122.322 -0.273 7.283 1.00 0.00 H new ATOM 0 HD2 PHE A 67 124.993 -2.870 9.352 1.00 0.00 H new ATOM 0 HE1 PHE A 67 121.473 0.567 9.431 1.00 0.00 H new ATOM 0 HE2 PHE A 67 124.144 -2.031 11.501 1.00 0.00 H new ATOM 0 HZ PHE A 67 122.387 -0.309 11.543 1.00 0.00 H new ATOM 874 N THR A 68 122.218 -4.427 7.989 1.00 0.00 N ATOM 875 CA THR A 68 121.996 -5.527 8.917 1.00 0.00 C ATOM 876 C THR A 68 120.790 -6.359 8.488 1.00 0.00 C ATOM 877 O THR A 68 120.685 -7.537 8.830 1.00 0.00 O ATOM 878 CB THR A 68 121.788 -4.995 10.337 1.00 0.00 C ATOM 879 OG1 THR A 68 122.913 -4.244 10.759 1.00 0.00 O ATOM 880 CG2 THR A 68 121.555 -6.087 11.358 1.00 0.00 C ATOM 0 H THR A 68 121.527 -3.679 8.050 1.00 0.00 H new ATOM 0 HA THR A 68 122.880 -6.165 8.906 1.00 0.00 H new ATOM 0 HB THR A 68 120.894 -4.374 10.285 1.00 0.00 H new ATOM 0 HG1 THR A 68 122.824 -3.319 10.448 1.00 0.00 H new ATOM 0 HG21 THR A 68 121.415 -5.641 12.343 1.00 0.00 H new ATOM 0 HG22 THR A 68 120.665 -6.654 11.087 1.00 0.00 H new ATOM 0 HG23 THR A 68 122.417 -6.754 11.381 1.00 0.00 H new ATOM 888 N ASP A 69 119.884 -5.744 7.732 1.00 0.00 N ATOM 889 CA ASP A 69 118.695 -6.440 7.256 1.00 0.00 C ATOM 890 C ASP A 69 119.057 -7.409 6.138 1.00 0.00 C ATOM 891 O ASP A 69 118.490 -8.497 6.036 1.00 0.00 O ATOM 892 CB ASP A 69 117.647 -5.439 6.767 1.00 0.00 C ATOM 893 CG ASP A 69 116.248 -5.792 7.232 1.00 0.00 C ATOM 894 OD1 ASP A 69 115.702 -6.807 6.751 1.00 0.00 O ATOM 895 OD2 ASP A 69 115.699 -5.054 8.076 1.00 0.00 O ATOM 0 H ASP A 69 119.951 -4.770 7.438 1.00 0.00 H new ATOM 0 HA ASP A 69 118.274 -7.006 8.087 1.00 0.00 H new ATOM 0 HB2 ASP A 69 117.905 -4.443 7.126 1.00 0.00 H new ATOM 0 HB3 ASP A 69 117.666 -5.401 5.678 1.00 0.00 H new ATOM 900 N GLN A 70 120.014 -7.009 5.307 1.00 0.00 N ATOM 901 CA GLN A 70 120.463 -7.845 4.202 1.00 0.00 C ATOM 902 C GLN A 70 121.148 -9.099 4.731 1.00 0.00 C ATOM 903 O GLN A 70 121.078 -10.163 4.117 1.00 0.00 O ATOM 904 CB GLN A 70 121.421 -7.065 3.299 1.00 0.00 C ATOM 905 CG GLN A 70 121.261 -7.387 1.822 1.00 0.00 C ATOM 906 CD GLN A 70 120.076 -6.677 1.195 1.00 0.00 C ATOM 907 OE1 GLN A 70 118.929 -6.907 1.575 1.00 0.00 O ATOM 908 NE2 GLN A 70 120.350 -5.808 0.229 1.00 0.00 N ATOM 0 H GLN A 70 120.493 -6.111 5.379 1.00 0.00 H new ATOM 0 HA GLN A 70 119.592 -8.141 3.617 1.00 0.00 H new ATOM 0 HB2 GLN A 70 121.261 -5.997 3.449 1.00 0.00 H new ATOM 0 HB3 GLN A 70 122.446 -7.279 3.600 1.00 0.00 H new ATOM 0 HG2 GLN A 70 122.171 -7.105 1.292 1.00 0.00 H new ATOM 0 HG3 GLN A 70 121.141 -8.463 1.700 1.00 0.00 H new ATOM 0 HE21 GLN A 70 121.317 -5.648 -0.054 1.00 0.00 H new ATOM 0 HE22 GLN A 70 119.594 -5.300 -0.230 1.00 0.00 H new ATOM 917 N VAL A 71 121.803 -8.966 5.881 1.00 0.00 N ATOM 918 CA VAL A 71 122.495 -10.085 6.502 1.00 0.00 C ATOM 919 C VAL A 71 121.505 -11.008 7.202 1.00 0.00 C ATOM 920 O VAL A 71 121.568 -12.228 7.060 1.00 0.00 O ATOM 921 CB VAL A 71 123.536 -9.589 7.519 1.00 0.00 C ATOM 922 CG1 VAL A 71 124.233 -10.759 8.201 1.00 0.00 C ATOM 923 CG2 VAL A 71 124.549 -8.676 6.843 1.00 0.00 C ATOM 0 H VAL A 71 121.868 -8.091 6.401 1.00 0.00 H new ATOM 0 HA VAL A 71 123.005 -10.638 5.713 1.00 0.00 H new ATOM 0 HB VAL A 71 123.016 -9.016 8.287 1.00 0.00 H new ATOM 0 HG11 VAL A 71 124.964 -10.381 8.915 1.00 0.00 H new ATOM 0 HG12 VAL A 71 123.495 -11.367 8.725 1.00 0.00 H new ATOM 0 HG13 VAL A 71 124.739 -11.368 7.452 1.00 0.00 H new ATOM 0 HG21 VAL A 71 125.278 -8.334 7.578 1.00 0.00 H new ATOM 0 HG22 VAL A 71 125.061 -9.223 6.051 1.00 0.00 H new ATOM 0 HG23 VAL A 71 124.035 -7.816 6.415 1.00 0.00 H new ATOM 933 N LEU A 72 120.587 -10.412 7.957 1.00 0.00 N ATOM 934 CA LEU A 72 119.577 -11.177 8.677 1.00 0.00 C ATOM 935 C LEU A 72 118.674 -11.928 7.704 1.00 0.00 C ATOM 936 O LEU A 72 118.097 -12.960 8.047 1.00 0.00 O ATOM 937 CB LEU A 72 118.738 -10.251 9.560 1.00 0.00 C ATOM 938 CG LEU A 72 119.390 -9.854 10.886 1.00 0.00 C ATOM 939 CD1 LEU A 72 118.821 -8.536 11.388 1.00 0.00 C ATOM 940 CD2 LEU A 72 119.197 -10.951 11.923 1.00 0.00 C ATOM 0 H LEU A 72 120.523 -9.402 8.085 1.00 0.00 H new ATOM 0 HA LEU A 72 120.087 -11.904 9.309 1.00 0.00 H new ATOM 0 HB2 LEU A 72 118.512 -9.345 8.998 1.00 0.00 H new ATOM 0 HB3 LEU A 72 117.787 -10.740 9.772 1.00 0.00 H new ATOM 0 HG LEU A 72 120.459 -9.723 10.719 1.00 0.00 H new ATOM 0 HD11 LEU A 72 119.297 -8.270 12.332 1.00 0.00 H new ATOM 0 HD12 LEU A 72 119.011 -7.754 10.653 1.00 0.00 H new ATOM 0 HD13 LEU A 72 117.746 -8.638 11.539 1.00 0.00 H new ATOM 0 HD21 LEU A 72 119.667 -10.652 12.860 1.00 0.00 H new ATOM 0 HD22 LEU A 72 118.132 -11.114 12.087 1.00 0.00 H new ATOM 0 HD23 LEU A 72 119.654 -11.874 11.566 1.00 0.00 H new ATOM 952 N SER A 73 118.559 -11.402 6.488 1.00 0.00 N ATOM 953 CA SER A 73 117.730 -12.023 5.463 1.00 0.00 C ATOM 954 C SER A 73 118.442 -13.220 4.837 1.00 0.00 C ATOM 955 O SER A 73 117.800 -14.121 4.298 1.00 0.00 O ATOM 956 CB SER A 73 117.373 -11.005 4.379 1.00 0.00 C ATOM 957 OG SER A 73 116.320 -10.157 4.803 1.00 0.00 O ATOM 0 H SER A 73 119.030 -10.548 6.190 1.00 0.00 H new ATOM 0 HA SER A 73 116.814 -12.375 5.938 1.00 0.00 H new ATOM 0 HB2 SER A 73 118.250 -10.406 4.135 1.00 0.00 H new ATOM 0 HB3 SER A 73 117.080 -11.527 3.468 1.00 0.00 H new ATOM 0 HG SER A 73 116.692 -9.394 5.293 1.00 0.00 H new ATOM 963 N VAL A 74 119.770 -13.225 4.914 1.00 0.00 N ATOM 964 CA VAL A 74 120.559 -14.317 4.355 1.00 0.00 C ATOM 965 C VAL A 74 120.155 -15.647 4.980 1.00 0.00 C ATOM 966 O VAL A 74 120.215 -16.692 4.333 1.00 0.00 O ATOM 967 CB VAL A 74 122.070 -14.087 4.563 1.00 0.00 C ATOM 968 CG1 VAL A 74 122.876 -15.283 4.073 1.00 0.00 C ATOM 969 CG2 VAL A 74 122.510 -12.818 3.852 1.00 0.00 C ATOM 0 H VAL A 74 120.320 -12.488 5.356 1.00 0.00 H new ATOM 0 HA VAL A 74 120.359 -14.346 3.284 1.00 0.00 H new ATOM 0 HB VAL A 74 122.256 -13.972 5.631 1.00 0.00 H new ATOM 0 HG11 VAL A 74 123.938 -15.095 4.231 1.00 0.00 H new ATOM 0 HG12 VAL A 74 122.579 -16.174 4.627 1.00 0.00 H new ATOM 0 HG13 VAL A 74 122.689 -15.437 3.010 1.00 0.00 H new ATOM 0 HG21 VAL A 74 123.578 -12.666 4.006 1.00 0.00 H new ATOM 0 HG22 VAL A 74 122.307 -12.910 2.785 1.00 0.00 H new ATOM 0 HG23 VAL A 74 121.961 -11.967 4.254 1.00 0.00 H new