USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=10 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 87:sc= 1.08 USER MOD Single : A 24 SER OG : rot 180:sc= 0 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 78:sc= 1.18 USER MOD Single : A 34 GLN :FLIP amide:sc= -0.22 F(o=-0.76,f=-0.22) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.0238 X(o=-0.024,f=-0.44) USER MOD Single : A 73 SER OG : rot 86:sc= 0.269 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 15 88.244 -18.465 0.855 1.00 0.00 N ATOM 36 CA LEU A 15 88.404 -17.318 1.739 1.00 0.00 C ATOM 37 C LEU A 15 89.480 -16.374 1.210 1.00 0.00 C ATOM 38 O LEU A 15 89.446 -15.171 1.469 1.00 0.00 O ATOM 39 CB LEU A 15 88.764 -17.781 3.152 1.00 0.00 C ATOM 40 CG LEU A 15 90.140 -18.433 3.289 1.00 0.00 C ATOM 41 CD1 LEU A 15 91.207 -17.380 3.549 1.00 0.00 C ATOM 42 CD2 LEU A 15 90.128 -19.469 4.403 1.00 0.00 C ATOM 0 HA LEU A 15 87.456 -16.780 1.773 1.00 0.00 H new ATOM 0 HB2 LEU A 15 88.717 -16.922 3.822 1.00 0.00 H new ATOM 0 HB3 LEU A 15 88.008 -18.490 3.489 1.00 0.00 H new ATOM 0 HG LEU A 15 90.378 -18.937 2.352 1.00 0.00 H new ATOM 0 HD11 LEU A 15 92.180 -17.863 3.644 1.00 0.00 H new ATOM 0 HD12 LEU A 15 91.232 -16.674 2.719 1.00 0.00 H new ATOM 0 HD13 LEU A 15 90.975 -16.847 4.471 1.00 0.00 H new ATOM 0 HD21 LEU A 15 91.115 -19.924 4.488 1.00 0.00 H new ATOM 0 HD22 LEU A 15 89.869 -18.987 5.346 1.00 0.00 H new ATOM 0 HD23 LEU A 15 89.392 -20.240 4.175 1.00 0.00 H new ATOM 54 N THR A 16 90.434 -16.927 0.466 1.00 0.00 N ATOM 55 CA THR A 16 91.517 -16.132 -0.100 1.00 0.00 C ATOM 56 C THR A 16 91.019 -15.295 -1.270 1.00 0.00 C ATOM 57 O THR A 16 91.519 -14.196 -1.515 1.00 0.00 O ATOM 58 CB THR A 16 92.662 -17.038 -0.554 1.00 0.00 C ATOM 59 OG1 THR A 16 92.911 -18.050 0.405 1.00 0.00 O ATOM 60 CG2 THR A 16 93.960 -16.293 -0.782 1.00 0.00 C ATOM 0 H THR A 16 90.478 -17.921 0.242 1.00 0.00 H new ATOM 0 HA THR A 16 91.884 -15.459 0.675 1.00 0.00 H new ATOM 0 HB THR A 16 92.335 -17.464 -1.502 1.00 0.00 H new ATOM 0 HG1 THR A 16 93.646 -18.620 0.096 1.00 0.00 H new ATOM 0 HG21 THR A 16 94.731 -16.994 -1.102 1.00 0.00 H new ATOM 0 HG22 THR A 16 93.815 -15.536 -1.553 1.00 0.00 H new ATOM 0 HG23 THR A 16 94.271 -15.811 0.145 1.00 0.00 H new ATOM 68 N GLN A 17 90.029 -15.812 -1.989 1.00 0.00 N ATOM 69 CA GLN A 17 89.470 -15.097 -3.125 1.00 0.00 C ATOM 70 C GLN A 17 88.831 -13.791 -2.662 1.00 0.00 C ATOM 71 O GLN A 17 89.138 -12.720 -3.185 1.00 0.00 O ATOM 72 CB GLN A 17 88.453 -15.979 -3.869 1.00 0.00 C ATOM 73 CG GLN A 17 86.996 -15.622 -3.608 1.00 0.00 C ATOM 74 CD GLN A 17 86.055 -16.220 -4.636 1.00 0.00 C ATOM 75 OE1 GLN A 17 85.457 -15.502 -5.438 1.00 0.00 O ATOM 76 NE2 GLN A 17 85.920 -17.541 -4.618 1.00 0.00 N ATOM 0 H GLN A 17 89.600 -16.719 -1.805 1.00 0.00 H new ATOM 0 HA GLN A 17 90.274 -14.855 -3.820 1.00 0.00 H new ATOM 0 HB2 GLN A 17 88.645 -15.908 -4.940 1.00 0.00 H new ATOM 0 HB3 GLN A 17 88.616 -17.018 -3.584 1.00 0.00 H new ATOM 0 HG2 GLN A 17 86.713 -15.971 -2.615 1.00 0.00 H new ATOM 0 HG3 GLN A 17 86.886 -14.538 -3.608 1.00 0.00 H new ATOM 0 HE21 GLN A 17 86.435 -18.097 -3.936 1.00 0.00 H new ATOM 0 HE22 GLN A 17 85.301 -18.000 -5.287 1.00 0.00 H new ATOM 85 N VAL A 18 87.946 -13.887 -1.671 1.00 0.00 N ATOM 86 CA VAL A 18 87.279 -12.705 -1.139 1.00 0.00 C ATOM 87 C VAL A 18 88.307 -11.765 -0.542 1.00 0.00 C ATOM 88 O VAL A 18 88.180 -10.546 -0.635 1.00 0.00 O ATOM 89 CB VAL A 18 86.232 -13.046 -0.060 1.00 0.00 C ATOM 90 CG1 VAL A 18 85.172 -11.957 0.011 1.00 0.00 C ATOM 91 CG2 VAL A 18 85.589 -14.402 -0.320 1.00 0.00 C ATOM 0 H VAL A 18 87.677 -14.764 -1.225 1.00 0.00 H new ATOM 0 HA VAL A 18 86.757 -12.234 -1.972 1.00 0.00 H new ATOM 0 HB VAL A 18 86.745 -13.100 0.900 1.00 0.00 H new ATOM 0 HG11 VAL A 18 84.440 -12.212 0.777 1.00 0.00 H new ATOM 0 HG12 VAL A 18 85.643 -11.006 0.261 1.00 0.00 H new ATOM 0 HG13 VAL A 18 84.673 -11.872 -0.954 1.00 0.00 H new ATOM 0 HG21 VAL A 18 84.856 -14.612 0.459 1.00 0.00 H new ATOM 0 HG22 VAL A 18 85.094 -14.390 -1.291 1.00 0.00 H new ATOM 0 HG23 VAL A 18 86.357 -15.176 -0.314 1.00 0.00 H new ATOM 101 N LYS A 19 89.342 -12.345 0.058 1.00 0.00 N ATOM 102 CA LYS A 19 90.409 -11.559 0.653 1.00 0.00 C ATOM 103 C LYS A 19 91.011 -10.625 -0.389 1.00 0.00 C ATOM 104 O LYS A 19 91.562 -9.577 -0.055 1.00 0.00 O ATOM 105 CB LYS A 19 91.491 -12.472 1.232 1.00 0.00 C ATOM 106 CG LYS A 19 92.594 -11.721 1.962 1.00 0.00 C ATOM 107 CD LYS A 19 93.209 -12.570 3.064 1.00 0.00 C ATOM 108 CE LYS A 19 94.695 -12.293 3.215 1.00 0.00 C ATOM 109 NZ LYS A 19 95.261 -12.945 4.429 1.00 0.00 N ATOM 0 H LYS A 19 89.461 -13.354 0.143 1.00 0.00 H new ATOM 0 HA LYS A 19 89.991 -10.963 1.465 1.00 0.00 H new ATOM 0 HB2 LYS A 19 91.028 -13.180 1.920 1.00 0.00 H new ATOM 0 HB3 LYS A 19 91.933 -13.055 0.424 1.00 0.00 H new ATOM 0 HG2 LYS A 19 93.368 -11.428 1.252 1.00 0.00 H new ATOM 0 HG3 LYS A 19 92.190 -10.804 2.390 1.00 0.00 H new ATOM 0 HD2 LYS A 19 92.702 -12.367 4.007 1.00 0.00 H new ATOM 0 HD3 LYS A 19 93.055 -13.626 2.840 1.00 0.00 H new ATOM 0 HE2 LYS A 19 95.223 -12.651 2.331 1.00 0.00 H new ATOM 0 HE3 LYS A 19 94.860 -11.217 3.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 96.277 -12.732 4.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 94.775 -12.585 5.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 95.127 -13.974 4.365 1.00 0.00 H new ATOM 123 N GLU A 20 90.882 -11.007 -1.659 1.00 0.00 N ATOM 124 CA GLU A 20 91.396 -10.190 -2.748 1.00 0.00 C ATOM 125 C GLU A 20 90.444 -9.034 -3.042 1.00 0.00 C ATOM 126 O GLU A 20 90.819 -8.054 -3.685 1.00 0.00 O ATOM 127 CB GLU A 20 91.593 -11.037 -4.007 1.00 0.00 C ATOM 128 CG GLU A 20 92.618 -12.146 -3.840 1.00 0.00 C ATOM 129 CD GLU A 20 92.639 -13.101 -5.016 1.00 0.00 C ATOM 130 OE1 GLU A 20 91.611 -13.767 -5.260 1.00 0.00 O ATOM 131 OE2 GLU A 20 93.685 -13.184 -5.695 1.00 0.00 O ATOM 0 H GLU A 20 90.429 -11.872 -1.954 1.00 0.00 H new ATOM 0 HA GLU A 20 92.361 -9.783 -2.444 1.00 0.00 H new ATOM 0 HB2 GLU A 20 90.637 -11.477 -4.292 1.00 0.00 H new ATOM 0 HB3 GLU A 20 91.902 -10.388 -4.826 1.00 0.00 H new ATOM 0 HG2 GLU A 20 93.607 -11.706 -3.716 1.00 0.00 H new ATOM 0 HG3 GLU A 20 92.401 -12.703 -2.928 1.00 0.00 H new ATOM 138 N SER A 21 89.206 -9.159 -2.566 1.00 0.00 N ATOM 139 CA SER A 21 88.193 -8.136 -2.773 1.00 0.00 C ATOM 140 C SER A 21 87.951 -7.344 -1.493 1.00 0.00 C ATOM 141 O SER A 21 88.027 -6.116 -1.492 1.00 0.00 O ATOM 142 CB SER A 21 86.892 -8.783 -3.227 1.00 0.00 C ATOM 143 OG SER A 21 86.522 -8.340 -4.521 1.00 0.00 O ATOM 0 H SER A 21 88.883 -9.966 -2.032 1.00 0.00 H new ATOM 0 HA SER A 21 88.550 -7.451 -3.542 1.00 0.00 H new ATOM 0 HB2 SER A 21 87.004 -9.867 -3.229 1.00 0.00 H new ATOM 0 HB3 SER A 21 86.099 -8.546 -2.518 1.00 0.00 H new ATOM 0 HG SER A 21 85.684 -8.773 -4.788 1.00 0.00 H new ATOM 149 N LEU A 22 87.665 -8.052 -0.399 1.00 0.00 N ATOM 150 CA LEU A 22 87.424 -7.397 0.880 1.00 0.00 C ATOM 151 C LEU A 22 88.650 -6.596 1.303 1.00 0.00 C ATOM 152 O LEU A 22 88.561 -5.698 2.140 1.00 0.00 O ATOM 153 CB LEU A 22 87.069 -8.426 1.953 1.00 0.00 C ATOM 154 CG LEU A 22 88.156 -9.465 2.232 1.00 0.00 C ATOM 155 CD1 LEU A 22 88.987 -9.058 3.439 1.00 0.00 C ATOM 156 CD2 LEU A 22 87.538 -10.839 2.447 1.00 0.00 C ATOM 0 H LEU A 22 87.596 -9.069 -0.376 1.00 0.00 H new ATOM 0 HA LEU A 22 86.582 -6.715 0.764 1.00 0.00 H new ATOM 0 HB2 LEU A 22 86.843 -7.900 2.880 1.00 0.00 H new ATOM 0 HB3 LEU A 22 86.159 -8.945 1.651 1.00 0.00 H new ATOM 0 HG LEU A 22 88.814 -9.516 1.364 1.00 0.00 H new ATOM 0 HD11 LEU A 22 89.755 -9.809 3.622 1.00 0.00 H new ATOM 0 HD12 LEU A 22 89.460 -8.095 3.247 1.00 0.00 H new ATOM 0 HD13 LEU A 22 88.342 -8.978 4.314 1.00 0.00 H new ATOM 0 HD21 LEU A 22 88.326 -11.566 2.644 1.00 0.00 H new ATOM 0 HD22 LEU A 22 86.857 -10.803 3.297 1.00 0.00 H new ATOM 0 HD23 LEU A 22 86.988 -11.134 1.554 1.00 0.00 H new ATOM 168 N SER A 23 89.792 -6.925 0.708 1.00 0.00 N ATOM 169 CA SER A 23 91.039 -6.236 1.007 1.00 0.00 C ATOM 170 C SER A 23 91.469 -5.347 -0.159 1.00 0.00 C ATOM 171 O SER A 23 92.367 -4.518 -0.016 1.00 0.00 O ATOM 172 CB SER A 23 92.142 -7.246 1.328 1.00 0.00 C ATOM 173 OG SER A 23 91.636 -8.329 2.090 1.00 0.00 O ATOM 0 H SER A 23 89.878 -7.667 0.014 1.00 0.00 H new ATOM 0 HA SER A 23 90.871 -5.602 1.878 1.00 0.00 H new ATOM 0 HB2 SER A 23 92.577 -7.621 0.402 1.00 0.00 H new ATOM 0 HB3 SER A 23 92.942 -6.752 1.879 1.00 0.00 H new ATOM 0 HG SER A 23 91.274 -9.012 1.488 1.00 0.00 H new ATOM 179 N SER A 24 90.826 -5.520 -1.315 1.00 0.00 N ATOM 180 CA SER A 24 91.158 -4.724 -2.492 1.00 0.00 C ATOM 181 C SER A 24 90.933 -3.236 -2.233 1.00 0.00 C ATOM 182 O SER A 24 91.484 -2.385 -2.934 1.00 0.00 O ATOM 183 CB SER A 24 90.334 -5.184 -3.699 1.00 0.00 C ATOM 184 OG SER A 24 90.042 -4.103 -4.569 1.00 0.00 O ATOM 0 H SER A 24 90.079 -6.199 -1.459 1.00 0.00 H new ATOM 0 HA SER A 24 92.215 -4.873 -2.710 1.00 0.00 H new ATOM 0 HB2 SER A 24 90.882 -5.953 -4.243 1.00 0.00 H new ATOM 0 HB3 SER A 24 89.404 -5.638 -3.355 1.00 0.00 H new ATOM 0 HG SER A 24 89.517 -4.428 -5.330 1.00 0.00 H new ATOM 190 N TYR A 25 90.139 -2.927 -1.216 1.00 0.00 N ATOM 191 CA TYR A 25 89.863 -1.543 -0.859 1.00 0.00 C ATOM 192 C TYR A 25 90.725 -1.125 0.324 1.00 0.00 C ATOM 193 O TYR A 25 90.853 0.061 0.628 1.00 0.00 O ATOM 194 CB TYR A 25 88.382 -1.357 -0.525 1.00 0.00 C ATOM 195 CG TYR A 25 87.500 -1.201 -1.745 1.00 0.00 C ATOM 196 CD1 TYR A 25 87.342 -2.245 -2.648 1.00 0.00 C ATOM 197 CD2 TYR A 25 86.828 -0.011 -1.992 1.00 0.00 C ATOM 198 CE1 TYR A 25 86.537 -2.106 -3.764 1.00 0.00 C ATOM 199 CE2 TYR A 25 86.022 0.135 -3.105 1.00 0.00 C ATOM 200 CZ TYR A 25 85.880 -0.915 -3.988 1.00 0.00 C ATOM 201 OH TYR A 25 85.078 -0.773 -5.096 1.00 0.00 O ATOM 0 H TYR A 25 89.675 -3.616 -0.624 1.00 0.00 H new ATOM 0 HA TYR A 25 90.105 -0.911 -1.714 1.00 0.00 H new ATOM 0 HB2 TYR A 25 88.038 -2.214 0.054 1.00 0.00 H new ATOM 0 HB3 TYR A 25 88.269 -0.478 0.109 1.00 0.00 H new ATOM 0 HD1 TYR A 25 87.856 -3.179 -2.476 1.00 0.00 H new ATOM 0 HD2 TYR A 25 86.937 0.814 -1.303 1.00 0.00 H new ATOM 0 HE1 TYR A 25 86.424 -2.927 -4.457 1.00 0.00 H new ATOM 0 HE2 TYR A 25 85.506 1.067 -3.283 1.00 0.00 H new ATOM 0 HH TYR A 25 84.688 0.126 -5.105 1.00 0.00 H new ATOM 211 N TRP A 26 91.337 -2.111 0.970 1.00 0.00 N ATOM 212 CA TRP A 26 92.214 -1.853 2.100 1.00 0.00 C ATOM 213 C TRP A 26 93.646 -1.708 1.606 1.00 0.00 C ATOM 214 O TRP A 26 94.475 -1.059 2.243 1.00 0.00 O ATOM 215 CB TRP A 26 92.117 -2.984 3.126 1.00 0.00 C ATOM 216 CG TRP A 26 92.997 -2.778 4.322 1.00 0.00 C ATOM 217 CD1 TRP A 26 94.269 -3.246 4.495 1.00 0.00 C ATOM 218 CD2 TRP A 26 92.672 -2.051 5.512 1.00 0.00 C ATOM 219 NE1 TRP A 26 94.753 -2.855 5.718 1.00 0.00 N ATOM 220 CE2 TRP A 26 93.792 -2.120 6.362 1.00 0.00 C ATOM 221 CE3 TRP A 26 91.543 -1.349 5.942 1.00 0.00 C ATOM 222 CZ2 TRP A 26 93.815 -1.514 7.615 1.00 0.00 C ATOM 223 CZ3 TRP A 26 91.567 -0.746 7.186 1.00 0.00 C ATOM 224 CH2 TRP A 26 92.696 -0.832 8.009 1.00 0.00 C ATOM 0 H TRP A 26 91.240 -3.097 0.728 1.00 0.00 H new ATOM 0 HA TRP A 26 91.905 -0.928 2.586 1.00 0.00 H new ATOM 0 HB2 TRP A 26 91.083 -3.077 3.457 1.00 0.00 H new ATOM 0 HB3 TRP A 26 92.384 -3.925 2.645 1.00 0.00 H new ATOM 0 HD1 TRP A 26 94.814 -3.837 3.774 1.00 0.00 H new ATOM 0 HE1 TRP A 26 95.678 -3.076 6.088 1.00 0.00 H new ATOM 0 HE3 TRP A 26 90.667 -1.279 5.314 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 94.684 -1.580 8.253 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 90.701 -0.200 7.528 1.00 0.00 H new ATOM 0 HH2 TRP A 26 92.684 -0.350 8.975 1.00 0.00 H new ATOM 235 N GLU A 27 93.920 -2.309 0.451 1.00 0.00 N ATOM 236 CA GLU A 27 95.241 -2.239 -0.151 1.00 0.00 C ATOM 237 C GLU A 27 95.380 -0.971 -0.985 1.00 0.00 C ATOM 238 O GLU A 27 96.490 -0.505 -1.247 1.00 0.00 O ATOM 239 CB GLU A 27 95.501 -3.471 -1.020 1.00 0.00 C ATOM 240 CG GLU A 27 96.106 -4.637 -0.257 1.00 0.00 C ATOM 241 CD GLU A 27 97.575 -4.428 0.057 1.00 0.00 C ATOM 242 OE1 GLU A 27 97.897 -3.453 0.768 1.00 0.00 O ATOM 243 OE2 GLU A 27 98.403 -5.240 -0.407 1.00 0.00 O ATOM 0 H GLU A 27 93.241 -2.850 -0.085 1.00 0.00 H new ATOM 0 HA GLU A 27 95.981 -2.215 0.649 1.00 0.00 H new ATOM 0 HB2 GLU A 27 94.562 -3.791 -1.472 1.00 0.00 H new ATOM 0 HB3 GLU A 27 96.169 -3.195 -1.836 1.00 0.00 H new ATOM 0 HG2 GLU A 27 95.556 -4.782 0.673 1.00 0.00 H new ATOM 0 HG3 GLU A 27 95.989 -5.549 -0.842 1.00 0.00 H new ATOM 250 N SER A 28 94.244 -0.410 -1.391 1.00 0.00 N ATOM 251 CA SER A 28 94.237 0.809 -2.185 1.00 0.00 C ATOM 252 C SER A 28 94.460 2.018 -1.296 1.00 0.00 C ATOM 253 O SER A 28 95.272 2.892 -1.605 1.00 0.00 O ATOM 254 CB SER A 28 92.910 0.944 -2.926 1.00 0.00 C ATOM 255 OG SER A 28 93.048 1.752 -4.083 1.00 0.00 O ATOM 0 H SER A 28 93.318 -0.782 -1.182 1.00 0.00 H new ATOM 0 HA SER A 28 95.046 0.756 -2.913 1.00 0.00 H new ATOM 0 HB2 SER A 28 92.547 -0.044 -3.210 1.00 0.00 H new ATOM 0 HB3 SER A 28 92.163 1.379 -2.262 1.00 0.00 H new ATOM 0 HG SER A 28 92.183 1.820 -4.539 1.00 0.00 H new ATOM 261 N ALA A 29 93.745 2.055 -0.182 1.00 0.00 N ATOM 262 CA ALA A 29 93.874 3.153 0.769 1.00 0.00 C ATOM 263 C ALA A 29 95.338 3.365 1.135 1.00 0.00 C ATOM 264 O ALA A 29 95.757 4.477 1.456 1.00 0.00 O ATOM 265 CB ALA A 29 93.043 2.880 2.013 1.00 0.00 C ATOM 0 H ALA A 29 93.070 1.339 0.087 1.00 0.00 H new ATOM 0 HA ALA A 29 93.500 4.064 0.303 1.00 0.00 H new ATOM 0 HB1 ALA A 29 93.151 3.709 2.712 1.00 0.00 H new ATOM 0 HB2 ALA A 29 91.995 2.774 1.734 1.00 0.00 H new ATOM 0 HB3 ALA A 29 93.387 1.960 2.486 1.00 0.00 H new ATOM 271 N LYS A 30 96.113 2.286 1.067 1.00 0.00 N ATOM 272 CA LYS A 30 97.535 2.347 1.370 1.00 0.00 C ATOM 273 C LYS A 30 98.327 2.689 0.113 1.00 0.00 C ATOM 274 O LYS A 30 99.404 3.282 0.188 1.00 0.00 O ATOM 275 CB LYS A 30 98.014 1.014 1.949 1.00 0.00 C ATOM 276 CG LYS A 30 99.015 1.169 3.083 1.00 0.00 C ATOM 277 CD LYS A 30 100.042 0.049 3.075 1.00 0.00 C ATOM 278 CE LYS A 30 101.272 0.416 3.891 1.00 0.00 C ATOM 279 NZ LYS A 30 101.826 -0.758 4.621 1.00 0.00 N ATOM 0 H LYS A 30 95.777 1.359 0.804 1.00 0.00 H new ATOM 0 HA LYS A 30 97.699 3.128 2.112 1.00 0.00 H new ATOM 0 HB2 LYS A 30 97.152 0.453 2.310 1.00 0.00 H new ATOM 0 HB3 LYS A 30 98.468 0.423 1.153 1.00 0.00 H new ATOM 0 HG2 LYS A 30 99.522 2.130 2.994 1.00 0.00 H new ATOM 0 HG3 LYS A 30 98.488 1.174 4.037 1.00 0.00 H new ATOM 0 HD2 LYS A 30 99.594 -0.860 3.478 1.00 0.00 H new ATOM 0 HD3 LYS A 30 100.337 -0.169 2.048 1.00 0.00 H new ATOM 0 HE2 LYS A 30 102.036 0.826 3.231 1.00 0.00 H new ATOM 0 HE3 LYS A 30 101.014 1.198 4.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 102.663 -0.465 5.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 101.106 -1.135 5.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 102.097 -1.495 3.939 1.00 0.00 H new ATOM 293 N THR A 31 97.784 2.316 -1.045 1.00 0.00 N ATOM 294 CA THR A 31 98.440 2.591 -2.317 1.00 0.00 C ATOM 295 C THR A 31 98.425 4.085 -2.620 1.00 0.00 C ATOM 296 O THR A 31 99.327 4.604 -3.276 1.00 0.00 O ATOM 297 CB THR A 31 97.752 1.822 -3.447 1.00 0.00 C ATOM 298 OG1 THR A 31 97.749 0.431 -3.177 1.00 0.00 O ATOM 299 CG2 THR A 31 98.408 2.027 -4.796 1.00 0.00 C ATOM 0 H THR A 31 96.894 1.824 -1.126 1.00 0.00 H new ATOM 0 HA THR A 31 99.477 2.262 -2.244 1.00 0.00 H new ATOM 0 HB THR A 31 96.737 2.218 -3.491 1.00 0.00 H new ATOM 0 HG1 THR A 31 97.050 0.227 -2.521 1.00 0.00 H new ATOM 0 HG21 THR A 31 97.871 1.454 -5.552 1.00 0.00 H new ATOM 0 HG22 THR A 31 98.382 3.085 -5.056 1.00 0.00 H new ATOM 0 HG23 THR A 31 99.443 1.689 -4.752 1.00 0.00 H new ATOM 307 N ALA A 32 97.394 4.776 -2.135 1.00 0.00 N ATOM 308 CA ALA A 32 97.270 6.211 -2.357 1.00 0.00 C ATOM 309 C ALA A 32 97.707 7.008 -1.129 1.00 0.00 C ATOM 310 O ALA A 32 97.504 8.219 -1.063 1.00 0.00 O ATOM 311 CB ALA A 32 95.841 6.566 -2.739 1.00 0.00 C ATOM 0 H ALA A 32 96.637 4.365 -1.589 1.00 0.00 H new ATOM 0 HA ALA A 32 97.933 6.479 -3.180 1.00 0.00 H new ATOM 0 HB1 ALA A 32 95.764 7.641 -2.902 1.00 0.00 H new ATOM 0 HB2 ALA A 32 95.568 6.040 -3.654 1.00 0.00 H new ATOM 0 HB3 ALA A 32 95.166 6.271 -1.936 1.00 0.00 H new ATOM 317 N ALA A 33 98.315 6.325 -0.164 1.00 0.00 N ATOM 318 CA ALA A 33 98.787 6.978 1.049 1.00 0.00 C ATOM 319 C ALA A 33 100.305 7.067 1.045 1.00 0.00 C ATOM 320 O ALA A 33 100.882 8.053 1.502 1.00 0.00 O ATOM 321 CB ALA A 33 98.298 6.231 2.281 1.00 0.00 C ATOM 0 H ALA A 33 98.492 5.321 -0.200 1.00 0.00 H new ATOM 0 HA ALA A 33 98.382 7.989 1.079 1.00 0.00 H new ATOM 0 HB1 ALA A 33 98.660 6.733 3.178 1.00 0.00 H new ATOM 0 HB2 ALA A 33 97.208 6.216 2.289 1.00 0.00 H new ATOM 0 HB3 ALA A 33 98.675 5.208 2.260 1.00 0.00 H new ATOM 327 N GLN A 34 100.946 6.034 0.509 1.00 0.00 N ATOM 328 CA GLN A 34 102.400 5.998 0.427 1.00 0.00 C ATOM 329 C GLN A 34 102.896 6.915 -0.688 1.00 0.00 C ATOM 330 O GLN A 34 104.059 7.317 -0.702 1.00 0.00 O ATOM 331 CB GLN A 34 102.886 4.568 0.186 1.00 0.00 C ATOM 332 CG GLN A 34 104.153 4.219 0.947 1.00 0.00 C ATOM 333 CD GLN A 34 103.920 4.092 2.440 1.00 0.00 C ATOM 334 OE1 GLN A 34 104.039 5.205 3.154 1.00 0.00 O flip ATOM 335 NE2 GLN A 34 103.636 3.006 2.946 1.00 0.00 N flip ATOM 0 H GLN A 34 100.481 5.211 0.125 1.00 0.00 H new ATOM 0 HA GLN A 34 102.805 6.351 1.375 1.00 0.00 H new ATOM 0 HB2 GLN A 34 102.097 3.872 0.472 1.00 0.00 H new ATOM 0 HB3 GLN A 34 103.063 4.428 -0.880 1.00 0.00 H new ATOM 0 HG2 GLN A 34 104.555 3.281 0.565 1.00 0.00 H new ATOM 0 HG3 GLN A 34 104.905 4.986 0.764 1.00 0.00 H new ATOM 0 HE21 GLN A 34 103.555 2.176 2.359 1.00 0.00 H new ATOM 0 HE22 GLN A 34 103.482 2.937 3.952 1.00 0.00 H new ATOM 344 N ASN A 35 102.004 7.246 -1.618 1.00 0.00 N ATOM 345 CA ASN A 35 102.345 8.117 -2.731 1.00 0.00 C ATOM 346 C ASN A 35 102.407 9.568 -2.275 1.00 0.00 C ATOM 347 O ASN A 35 103.421 10.244 -2.443 1.00 0.00 O ATOM 348 CB ASN A 35 101.306 7.970 -3.838 1.00 0.00 C ATOM 349 CG ASN A 35 101.889 8.204 -5.219 1.00 0.00 C ATOM 350 OD1 ASN A 35 102.479 9.250 -5.486 1.00 0.00 O ATOM 351 ND2 ASN A 35 101.723 7.228 -6.103 1.00 0.00 N ATOM 0 H ASN A 35 101.037 6.921 -1.619 1.00 0.00 H new ATOM 0 HA ASN A 35 103.325 7.828 -3.111 1.00 0.00 H new ATOM 0 HB2 ASN A 35 100.873 6.971 -3.795 1.00 0.00 H new ATOM 0 HB3 ASN A 35 100.494 8.677 -3.666 1.00 0.00 H new ATOM 0 HD21 ASN A 35 102.092 7.328 -7.049 1.00 0.00 H new ATOM 0 HD22 ASN A 35 101.227 6.378 -5.837 1.00 0.00 H new ATOM 835 N ILE A 66 115.195 -2.307 0.253 1.00 0.00 N ATOM 836 CA ILE A 66 115.396 -3.712 -0.070 1.00 0.00 C ATOM 837 C ILE A 66 115.214 -4.596 1.161 1.00 0.00 C ATOM 838 O ILE A 66 115.051 -5.809 1.040 1.00 0.00 O ATOM 839 CB ILE A 66 116.798 -3.963 -0.652 1.00 0.00 C ATOM 840 CG1 ILE A 66 117.193 -2.838 -1.612 1.00 0.00 C ATOM 841 CG2 ILE A 66 116.846 -5.309 -1.359 1.00 0.00 C ATOM 842 CD1 ILE A 66 118.607 -2.960 -2.138 1.00 0.00 C ATOM 0 HA ILE A 66 114.645 -3.968 -0.817 1.00 0.00 H new ATOM 0 HB ILE A 66 117.514 -3.978 0.170 1.00 0.00 H new ATOM 0 HG12 ILE A 66 116.500 -2.830 -2.454 1.00 0.00 H new ATOM 0 HG13 ILE A 66 117.085 -1.881 -1.101 1.00 0.00 H new ATOM 0 HG21 ILE A 66 117.844 -5.471 -1.765 1.00 0.00 H new ATOM 0 HG22 ILE A 66 116.610 -6.102 -0.649 1.00 0.00 H new ATOM 0 HG23 ILE A 66 116.118 -5.320 -2.170 1.00 0.00 H new ATOM 0 HD11 ILE A 66 118.818 -2.129 -2.812 1.00 0.00 H new ATOM 0 HD12 ILE A 66 119.309 -2.938 -1.304 1.00 0.00 H new ATOM 0 HD13 ILE A 66 118.715 -3.901 -2.678 1.00 0.00 H new ATOM 854 N PHE A 67 115.244 -3.984 2.347 1.00 0.00 N ATOM 855 CA PHE A 67 115.080 -4.722 3.601 1.00 0.00 C ATOM 856 C PHE A 67 113.983 -5.779 3.480 1.00 0.00 C ATOM 857 O PHE A 67 114.054 -6.837 4.106 1.00 0.00 O ATOM 858 CB PHE A 67 114.755 -3.757 4.745 1.00 0.00 C ATOM 859 CG PHE A 67 115.856 -3.635 5.759 1.00 0.00 C ATOM 860 CD1 PHE A 67 116.509 -4.763 6.231 1.00 0.00 C ATOM 861 CD2 PHE A 67 116.238 -2.394 6.240 1.00 0.00 C ATOM 862 CE1 PHE A 67 117.522 -4.655 7.164 1.00 0.00 C ATOM 863 CE2 PHE A 67 117.251 -2.278 7.173 1.00 0.00 C ATOM 864 CZ PHE A 67 117.894 -3.410 7.636 1.00 0.00 C ATOM 0 H PHE A 67 115.380 -2.980 2.465 1.00 0.00 H new ATOM 0 HA PHE A 67 116.020 -5.230 3.818 1.00 0.00 H new ATOM 0 HB2 PHE A 67 114.544 -2.772 4.329 1.00 0.00 H new ATOM 0 HB3 PHE A 67 113.847 -4.093 5.246 1.00 0.00 H new ATOM 0 HD1 PHE A 67 116.222 -5.738 5.865 1.00 0.00 H new ATOM 0 HD2 PHE A 67 115.738 -1.506 5.882 1.00 0.00 H new ATOM 0 HE1 PHE A 67 118.023 -5.542 7.524 1.00 0.00 H new ATOM 0 HE2 PHE A 67 117.540 -1.304 7.540 1.00 0.00 H new ATOM 0 HZ PHE A 67 118.686 -3.322 8.365 1.00 0.00 H new ATOM 874 N THR A 68 112.977 -5.486 2.663 1.00 0.00 N ATOM 875 CA THR A 68 111.873 -6.410 2.449 1.00 0.00 C ATOM 876 C THR A 68 112.050 -7.166 1.136 1.00 0.00 C ATOM 877 O THR A 68 111.581 -8.295 0.990 1.00 0.00 O ATOM 878 CB THR A 68 110.540 -5.659 2.445 1.00 0.00 C ATOM 879 OG1 THR A 68 110.371 -4.935 3.652 1.00 0.00 O ATOM 880 CG2 THR A 68 109.341 -6.568 2.283 1.00 0.00 C ATOM 0 H THR A 68 112.905 -4.614 2.138 1.00 0.00 H new ATOM 0 HA THR A 68 111.869 -7.130 3.267 1.00 0.00 H new ATOM 0 HB THR A 68 110.586 -4.991 1.585 1.00 0.00 H new ATOM 0 HG1 THR A 68 109.514 -4.460 3.631 1.00 0.00 H new ATOM 0 HG21 THR A 68 108.429 -5.971 2.289 1.00 0.00 H new ATOM 0 HG22 THR A 68 109.417 -7.106 1.338 1.00 0.00 H new ATOM 0 HG23 THR A 68 109.312 -7.282 3.106 1.00 0.00 H new ATOM 888 N ASP A 69 112.735 -6.540 0.184 1.00 0.00 N ATOM 889 CA ASP A 69 112.980 -7.161 -1.112 1.00 0.00 C ATOM 890 C ASP A 69 113.981 -8.301 -0.976 1.00 0.00 C ATOM 891 O ASP A 69 113.855 -9.334 -1.632 1.00 0.00 O ATOM 892 CB ASP A 69 113.498 -6.124 -2.111 1.00 0.00 C ATOM 893 CG ASP A 69 112.958 -6.350 -3.510 1.00 0.00 C ATOM 894 OD1 ASP A 69 112.922 -7.517 -3.951 1.00 0.00 O ATOM 895 OD2 ASP A 69 112.571 -5.357 -4.163 1.00 0.00 O ATOM 0 H ASP A 69 113.129 -5.605 0.286 1.00 0.00 H new ATOM 0 HA ASP A 69 112.038 -7.565 -1.482 1.00 0.00 H new ATOM 0 HB2 ASP A 69 113.218 -5.126 -1.773 1.00 0.00 H new ATOM 0 HB3 ASP A 69 114.587 -6.159 -2.135 1.00 0.00 H new ATOM 900 N GLN A 70 114.972 -8.107 -0.110 1.00 0.00 N ATOM 901 CA GLN A 70 115.992 -9.122 0.121 1.00 0.00 C ATOM 902 C GLN A 70 115.383 -10.353 0.784 1.00 0.00 C ATOM 903 O GLN A 70 115.853 -11.474 0.585 1.00 0.00 O ATOM 904 CB GLN A 70 117.114 -8.558 0.994 1.00 0.00 C ATOM 905 CG GLN A 70 118.256 -7.947 0.199 1.00 0.00 C ATOM 906 CD GLN A 70 119.300 -8.972 -0.200 1.00 0.00 C ATOM 907 OE1 GLN A 70 119.719 -9.798 0.611 1.00 0.00 O ATOM 908 NE2 GLN A 70 119.728 -8.923 -1.457 1.00 0.00 N ATOM 0 H GLN A 70 115.089 -7.257 0.442 1.00 0.00 H new ATOM 0 HA GLN A 70 116.408 -9.416 -0.843 1.00 0.00 H new ATOM 0 HB2 GLN A 70 116.699 -7.800 1.659 1.00 0.00 H new ATOM 0 HB3 GLN A 70 117.507 -9.355 1.625 1.00 0.00 H new ATOM 0 HG2 GLN A 70 117.857 -7.472 -0.697 1.00 0.00 H new ATOM 0 HG3 GLN A 70 118.729 -7.164 0.792 1.00 0.00 H new ATOM 0 HE21 GLN A 70 119.354 -8.222 -2.096 1.00 0.00 H new ATOM 0 HE22 GLN A 70 120.431 -9.587 -1.783 1.00 0.00 H new ATOM 917 N VAL A 71 114.333 -10.137 1.570 1.00 0.00 N ATOM 918 CA VAL A 71 113.657 -11.226 2.260 1.00 0.00 C ATOM 919 C VAL A 71 112.608 -11.871 1.360 1.00 0.00 C ATOM 920 O VAL A 71 112.474 -13.093 1.321 1.00 0.00 O ATOM 921 CB VAL A 71 112.983 -10.725 3.552 1.00 0.00 C ATOM 922 CG1 VAL A 71 112.225 -11.848 4.243 1.00 0.00 C ATOM 923 CG2 VAL A 71 114.017 -10.117 4.489 1.00 0.00 C ATOM 0 H VAL A 71 113.932 -9.215 1.744 1.00 0.00 H new ATOM 0 HA VAL A 71 114.412 -11.969 2.518 1.00 0.00 H new ATOM 0 HB VAL A 71 112.263 -9.952 3.283 1.00 0.00 H new ATOM 0 HG11 VAL A 71 111.759 -11.467 5.152 1.00 0.00 H new ATOM 0 HG12 VAL A 71 111.455 -12.233 3.574 1.00 0.00 H new ATOM 0 HG13 VAL A 71 112.917 -12.650 4.499 1.00 0.00 H new ATOM 0 HG21 VAL A 71 113.525 -9.768 5.397 1.00 0.00 H new ATOM 0 HG22 VAL A 71 114.762 -10.870 4.747 1.00 0.00 H new ATOM 0 HG23 VAL A 71 114.506 -9.277 3.996 1.00 0.00 H new ATOM 933 N LEU A 72 111.870 -11.037 0.634 1.00 0.00 N ATOM 934 CA LEU A 72 110.835 -11.524 -0.270 1.00 0.00 C ATOM 935 C LEU A 72 111.431 -12.435 -1.339 1.00 0.00 C ATOM 936 O LEU A 72 110.760 -13.332 -1.850 1.00 0.00 O ATOM 937 CB LEU A 72 110.111 -10.348 -0.932 1.00 0.00 C ATOM 938 CG LEU A 72 108.652 -10.615 -1.307 1.00 0.00 C ATOM 939 CD1 LEU A 72 107.935 -9.310 -1.617 1.00 0.00 C ATOM 940 CD2 LEU A 72 108.574 -11.563 -2.494 1.00 0.00 C ATOM 0 H LEU A 72 111.970 -10.022 0.654 1.00 0.00 H new ATOM 0 HA LEU A 72 110.118 -12.100 0.315 1.00 0.00 H new ATOM 0 HB2 LEU A 72 110.146 -9.493 -0.257 1.00 0.00 H new ATOM 0 HB3 LEU A 72 110.656 -10.066 -1.833 1.00 0.00 H new ATOM 0 HG LEU A 72 108.157 -11.085 -0.458 1.00 0.00 H new ATOM 0 HD11 LEU A 72 106.898 -9.518 -1.882 1.00 0.00 H new ATOM 0 HD12 LEU A 72 107.963 -8.663 -0.740 1.00 0.00 H new ATOM 0 HD13 LEU A 72 108.430 -8.812 -2.451 1.00 0.00 H new ATOM 0 HD21 LEU A 72 107.529 -11.743 -2.748 1.00 0.00 H new ATOM 0 HD22 LEU A 72 109.084 -11.119 -3.349 1.00 0.00 H new ATOM 0 HD23 LEU A 72 109.053 -12.508 -2.237 1.00 0.00 H new ATOM 952 N SER A 73 112.698 -12.201 -1.669 1.00 0.00 N ATOM 953 CA SER A 73 113.387 -13.003 -2.673 1.00 0.00 C ATOM 954 C SER A 73 113.808 -14.350 -2.097 1.00 0.00 C ATOM 955 O SER A 73 114.026 -15.311 -2.835 1.00 0.00 O ATOM 956 CB SER A 73 114.612 -12.255 -3.200 1.00 0.00 C ATOM 957 OG SER A 73 114.232 -11.163 -4.019 1.00 0.00 O ATOM 0 H SER A 73 113.267 -11.463 -1.256 1.00 0.00 H new ATOM 0 HA SER A 73 112.696 -13.181 -3.497 1.00 0.00 H new ATOM 0 HB2 SER A 73 115.209 -11.894 -2.363 1.00 0.00 H new ATOM 0 HB3 SER A 73 115.242 -12.939 -3.770 1.00 0.00 H new ATOM 0 HG SER A 73 114.069 -10.375 -3.459 1.00 0.00 H new ATOM 963 N VAL A 74 113.917 -14.416 -0.772 1.00 0.00 N ATOM 964 CA VAL A 74 114.308 -15.648 -0.098 1.00 0.00 C ATOM 965 C VAL A 74 113.334 -16.774 -0.424 1.00 0.00 C ATOM 966 O VAL A 74 113.716 -17.942 -0.476 1.00 0.00 O ATOM 967 CB VAL A 74 114.376 -15.452 1.429 1.00 0.00 C ATOM 968 CG1 VAL A 74 114.732 -16.756 2.129 1.00 0.00 C ATOM 969 CG2 VAL A 74 115.381 -14.365 1.776 1.00 0.00 C ATOM 0 H VAL A 74 113.740 -13.631 -0.146 1.00 0.00 H new ATOM 0 HA VAL A 74 115.301 -15.917 -0.460 1.00 0.00 H new ATOM 0 HB VAL A 74 113.392 -15.141 1.779 1.00 0.00 H new ATOM 0 HG11 VAL A 74 114.774 -16.591 3.206 1.00 0.00 H new ATOM 0 HG12 VAL A 74 113.974 -17.507 1.906 1.00 0.00 H new ATOM 0 HG13 VAL A 74 115.703 -17.104 1.777 1.00 0.00 H new ATOM 0 HG21 VAL A 74 115.419 -14.237 2.858 1.00 0.00 H new ATOM 0 HG22 VAL A 74 116.367 -14.651 1.409 1.00 0.00 H new ATOM 0 HG23 VAL A 74 115.078 -13.427 1.310 1.00 0.00 H new