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+ 170:sc= -0.689 (180deg=-0.701) 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 -32:sc= 0.339 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 -170:sc= -0.969 USER MOD Single : A 34 GLN : amide:sc= -0.06 K(o=-0.06,f=-1.3) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.0074) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.241 X(o=-0.24,f=-0.031) USER MOD Single : A 73 SER OG : rot -98:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 15 105.399 -6.271 13.476 1.00 0.00 N ATOM 36 CA LEU A 15 104.684 -6.088 12.220 1.00 0.00 C ATOM 37 C LEU A 15 103.522 -5.114 12.396 1.00 0.00 C ATOM 38 O LEU A 15 103.117 -4.440 11.447 1.00 0.00 O ATOM 39 CB LEU A 15 104.165 -7.432 11.702 1.00 0.00 C ATOM 40 CG LEU A 15 103.414 -8.278 12.733 1.00 0.00 C ATOM 41 CD1 LEU A 15 102.227 -8.977 12.088 1.00 0.00 C ATOM 42 CD2 LEU A 15 104.350 -9.292 13.372 1.00 0.00 C ATOM 0 HA LEU A 15 105.379 -5.671 11.491 1.00 0.00 H new ATOM 0 HB2 LEU A 15 103.504 -7.247 10.856 1.00 0.00 H new ATOM 0 HB3 LEU A 15 105.009 -8.010 11.326 1.00 0.00 H new ATOM 0 HG LEU A 15 103.038 -7.617 13.514 1.00 0.00 H new ATOM 0 HD11 LEU A 15 101.705 -9.574 12.836 1.00 0.00 H new ATOM 0 HD12 LEU A 15 101.545 -8.232 11.678 1.00 0.00 H new ATOM 0 HD13 LEU A 15 102.579 -9.627 11.287 1.00 0.00 H new ATOM 0 HD21 LEU A 15 103.800 -9.885 14.103 1.00 0.00 H new ATOM 0 HD22 LEU A 15 104.755 -9.949 12.602 1.00 0.00 H new ATOM 0 HD23 LEU A 15 105.167 -8.770 13.870 1.00 0.00 H new ATOM 54 N THR A 16 102.991 -5.044 13.613 1.00 0.00 N ATOM 55 CA THR A 16 101.878 -4.149 13.909 1.00 0.00 C ATOM 56 C THR A 16 102.315 -2.693 13.826 1.00 0.00 C ATOM 57 O THR A 16 101.552 -1.833 13.385 1.00 0.00 O ATOM 58 CB THR A 16 101.309 -4.449 15.297 1.00 0.00 C ATOM 59 OG1 THR A 16 101.147 -5.844 15.482 1.00 0.00 O ATOM 60 CG2 THR A 16 99.967 -3.794 15.548 1.00 0.00 C ATOM 0 H THR A 16 103.313 -5.595 14.409 1.00 0.00 H new ATOM 0 HA THR A 16 101.100 -4.317 13.164 1.00 0.00 H new ATOM 0 HB THR A 16 102.033 -4.039 16.001 1.00 0.00 H new ATOM 0 HG1 THR A 16 100.784 -6.015 16.376 1.00 0.00 H new ATOM 0 HG21 THR A 16 99.620 -4.047 16.550 1.00 0.00 H new ATOM 0 HG22 THR A 16 100.068 -2.712 15.462 1.00 0.00 H new ATOM 0 HG23 THR A 16 99.245 -4.151 14.813 1.00 0.00 H new ATOM 68 N GLN A 17 103.546 -2.418 14.244 1.00 0.00 N ATOM 69 CA GLN A 17 104.067 -1.061 14.201 1.00 0.00 C ATOM 70 C GLN A 17 104.132 -0.570 12.756 1.00 0.00 C ATOM 71 O GLN A 17 103.605 0.492 12.427 1.00 0.00 O ATOM 72 CB GLN A 17 105.450 -0.993 14.872 1.00 0.00 C ATOM 73 CG GLN A 17 106.620 -0.904 13.902 1.00 0.00 C ATOM 74 CD GLN A 17 107.900 -0.444 14.572 1.00 0.00 C ATOM 75 OE1 GLN A 17 108.635 -1.246 15.149 1.00 0.00 O ATOM 76 NE2 GLN A 17 108.172 0.854 14.502 1.00 0.00 N ATOM 0 H GLN A 17 104.196 -3.112 14.613 1.00 0.00 H new ATOM 0 HA GLN A 17 103.394 -0.406 14.755 1.00 0.00 H new ATOM 0 HB2 GLN A 17 105.476 -0.127 15.533 1.00 0.00 H new ATOM 0 HB3 GLN A 17 105.580 -1.876 15.498 1.00 0.00 H new ATOM 0 HG2 GLN A 17 106.784 -1.880 13.446 1.00 0.00 H new ATOM 0 HG3 GLN A 17 106.368 -0.214 13.097 1.00 0.00 H new ATOM 0 HE21 GLN A 17 107.535 1.483 14.013 1.00 0.00 H new ATOM 0 HE22 GLN A 17 109.018 1.222 14.937 1.00 0.00 H new ATOM 85 N VAL A 18 104.774 -1.359 11.896 1.00 0.00 N ATOM 86 CA VAL A 18 104.893 -1.003 10.487 1.00 0.00 C ATOM 87 C VAL A 18 103.513 -0.920 9.866 1.00 0.00 C ATOM 88 O VAL A 18 103.254 -0.078 9.008 1.00 0.00 O ATOM 89 CB VAL A 18 105.738 -2.012 9.685 1.00 0.00 C ATOM 90 CG1 VAL A 18 106.338 -1.343 8.458 1.00 0.00 C ATOM 91 CG2 VAL A 18 106.831 -2.626 10.548 1.00 0.00 C ATOM 0 H VAL A 18 105.216 -2.242 12.150 1.00 0.00 H new ATOM 0 HA VAL A 18 105.400 -0.039 10.446 1.00 0.00 H new ATOM 0 HB VAL A 18 105.080 -2.817 9.358 1.00 0.00 H new ATOM 0 HG11 VAL A 18 106.932 -2.068 7.902 1.00 0.00 H new ATOM 0 HG12 VAL A 18 105.538 -0.965 7.822 1.00 0.00 H new ATOM 0 HG13 VAL A 18 106.975 -0.515 8.770 1.00 0.00 H new ATOM 0 HG21 VAL A 18 107.410 -3.333 9.954 1.00 0.00 H new ATOM 0 HG22 VAL A 18 107.489 -1.839 10.917 1.00 0.00 H new ATOM 0 HG23 VAL A 18 106.379 -3.146 11.392 1.00 0.00 H new ATOM 101 N LYS A 19 102.618 -1.791 10.323 1.00 0.00 N ATOM 102 CA LYS A 19 101.251 -1.802 9.827 1.00 0.00 C ATOM 103 C LYS A 19 100.628 -0.424 10.000 1.00 0.00 C ATOM 104 O LYS A 19 99.722 -0.042 9.260 1.00 0.00 O ATOM 105 CB LYS A 19 100.420 -2.855 10.564 1.00 0.00 C ATOM 106 CG LYS A 19 100.382 -4.202 9.858 1.00 0.00 C ATOM 107 CD LYS A 19 98.978 -4.549 9.388 1.00 0.00 C ATOM 108 CE LYS A 19 98.600 -3.770 8.138 1.00 0.00 C ATOM 109 NZ LYS A 19 98.756 -4.588 6.905 1.00 0.00 N ATOM 0 H LYS A 19 102.817 -2.495 11.034 1.00 0.00 H new ATOM 0 HA LYS A 19 101.265 -2.057 8.767 1.00 0.00 H new ATOM 0 HB2 LYS A 19 100.826 -2.991 11.566 1.00 0.00 H new ATOM 0 HB3 LYS A 19 99.401 -2.486 10.680 1.00 0.00 H new ATOM 0 HG2 LYS A 19 101.058 -4.185 9.003 1.00 0.00 H new ATOM 0 HG3 LYS A 19 100.742 -4.978 10.534 1.00 0.00 H new ATOM 0 HD2 LYS A 19 98.915 -5.618 9.185 1.00 0.00 H new ATOM 0 HD3 LYS A 19 98.264 -4.333 10.182 1.00 0.00 H new ATOM 0 HE2 LYS A 19 97.567 -3.431 8.220 1.00 0.00 H new ATOM 0 HE3 LYS A 19 99.223 -2.879 8.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 98.332 -4.086 6.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 99.767 -4.748 6.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 98.278 -5.503 7.033 1.00 0.00 H new ATOM 123 N GLU A 20 101.138 0.328 10.973 1.00 0.00 N ATOM 124 CA GLU A 20 100.646 1.675 11.226 1.00 0.00 C ATOM 125 C GLU A 20 101.217 2.648 10.198 1.00 0.00 C ATOM 126 O GLU A 20 100.658 3.718 9.962 1.00 0.00 O ATOM 127 CB GLU A 20 101.023 2.125 12.638 1.00 0.00 C ATOM 128 CG GLU A 20 100.590 1.153 13.724 1.00 0.00 C ATOM 129 CD GLU A 20 99.318 1.591 14.423 1.00 0.00 C ATOM 130 OE1 GLU A 20 99.299 2.710 14.976 1.00 0.00 O ATOM 131 OE2 GLU A 20 98.339 0.814 14.416 1.00 0.00 O ATOM 0 H GLU A 20 101.888 0.027 11.595 1.00 0.00 H new ATOM 0 HA GLU A 20 99.559 1.667 11.140 1.00 0.00 H new ATOM 0 HB2 GLU A 20 102.104 2.258 12.691 1.00 0.00 H new ATOM 0 HB3 GLU A 20 100.572 3.098 12.832 1.00 0.00 H new ATOM 0 HG2 GLU A 20 100.438 0.167 13.285 1.00 0.00 H new ATOM 0 HG3 GLU A 20 101.389 1.055 14.459 1.00 0.00 H new ATOM 138 N SER A 21 102.338 2.262 9.591 1.00 0.00 N ATOM 139 CA SER A 21 102.996 3.085 8.590 1.00 0.00 C ATOM 140 C SER A 21 102.647 2.617 7.183 1.00 0.00 C ATOM 141 O SER A 21 102.185 3.403 6.357 1.00 0.00 O ATOM 142 CB SER A 21 104.504 3.029 8.787 1.00 0.00 C ATOM 143 OG SER A 21 105.026 4.301 9.134 1.00 0.00 O ATOM 0 H SER A 21 102.809 1.377 9.780 1.00 0.00 H new ATOM 0 HA SER A 21 102.648 4.111 8.709 1.00 0.00 H new ATOM 0 HB2 SER A 21 104.744 2.309 9.570 1.00 0.00 H new ATOM 0 HB3 SER A 21 104.980 2.676 7.872 1.00 0.00 H new ATOM 0 HG SER A 21 105.996 4.234 9.256 1.00 0.00 H new ATOM 149 N LEU A 22 102.865 1.328 6.909 1.00 0.00 N ATOM 150 CA LEU A 22 102.558 0.778 5.594 1.00 0.00 C ATOM 151 C LEU A 22 101.089 1.006 5.258 1.00 0.00 C ATOM 152 O LEU A 22 100.695 1.001 4.093 1.00 0.00 O ATOM 153 CB LEU A 22 102.888 -0.714 5.541 1.00 0.00 C ATOM 154 CG LEU A 22 101.998 -1.604 6.405 1.00 0.00 C ATOM 155 CD1 LEU A 22 100.808 -2.107 5.604 1.00 0.00 C ATOM 156 CD2 LEU A 22 102.796 -2.771 6.968 1.00 0.00 C ATOM 0 H LEU A 22 103.248 0.656 7.574 1.00 0.00 H new ATOM 0 HA LEU A 22 103.173 1.291 4.855 1.00 0.00 H new ATOM 0 HB2 LEU A 22 102.817 -1.050 4.506 1.00 0.00 H new ATOM 0 HB3 LEU A 22 103.924 -0.853 5.850 1.00 0.00 H new ATOM 0 HG LEU A 22 101.624 -1.010 7.239 1.00 0.00 H new ATOM 0 HD11 LEU A 22 100.185 -2.740 6.236 1.00 0.00 H new ATOM 0 HD12 LEU A 22 100.222 -1.258 5.251 1.00 0.00 H new ATOM 0 HD13 LEU A 22 101.162 -2.684 4.750 1.00 0.00 H new ATOM 0 HD21 LEU A 22 102.145 -3.395 7.581 1.00 0.00 H new ATOM 0 HD22 LEU A 22 103.200 -3.365 6.148 1.00 0.00 H new ATOM 0 HD23 LEU A 22 103.615 -2.391 7.579 1.00 0.00 H new ATOM 168 N SER A 23 100.288 1.222 6.296 1.00 0.00 N ATOM 169 CA SER A 23 98.865 1.472 6.128 1.00 0.00 C ATOM 170 C SER A 23 98.584 2.972 6.115 1.00 0.00 C ATOM 171 O SER A 23 97.566 3.415 5.584 1.00 0.00 O ATOM 172 CB SER A 23 98.068 0.799 7.246 1.00 0.00 C ATOM 173 OG SER A 23 96.676 0.852 6.985 1.00 0.00 O ATOM 0 H SER A 23 100.604 1.228 7.266 1.00 0.00 H new ATOM 0 HA SER A 23 98.554 1.049 5.173 1.00 0.00 H new ATOM 0 HB2 SER A 23 98.383 -0.240 7.346 1.00 0.00 H new ATOM 0 HB3 SER A 23 98.282 1.290 8.195 1.00 0.00 H new ATOM 0 HG SER A 23 96.190 0.414 7.714 1.00 0.00 H new ATOM 179 N SER A 24 99.495 3.752 6.697 1.00 0.00 N ATOM 180 CA SER A 24 99.336 5.201 6.738 1.00 0.00 C ATOM 181 C SER A 24 99.761 5.837 5.418 1.00 0.00 C ATOM 182 O SER A 24 99.544 7.028 5.193 1.00 0.00 O ATOM 183 CB SER A 24 100.141 5.796 7.894 1.00 0.00 C ATOM 184 OG SER A 24 100.086 7.212 7.878 1.00 0.00 O ATOM 0 H SER A 24 100.344 3.405 7.143 1.00 0.00 H new ATOM 0 HA SER A 24 98.280 5.418 6.897 1.00 0.00 H new ATOM 0 HB2 SER A 24 99.751 5.424 8.842 1.00 0.00 H new ATOM 0 HB3 SER A 24 101.178 5.468 7.825 1.00 0.00 H new ATOM 0 HG SER A 24 100.018 7.526 6.952 1.00 0.00 H new ATOM 190 N TYR A 25 100.349 5.031 4.542 1.00 0.00 N ATOM 191 CA TYR A 25 100.786 5.503 3.237 1.00 0.00 C ATOM 192 C TYR A 25 100.008 4.790 2.135 1.00 0.00 C ATOM 193 O TYR A 25 100.124 5.129 0.957 1.00 0.00 O ATOM 194 CB TYR A 25 102.289 5.275 3.059 1.00 0.00 C ATOM 195 CG TYR A 25 103.065 6.545 2.794 1.00 0.00 C ATOM 196 CD1 TYR A 25 103.121 7.096 1.519 1.00 0.00 C ATOM 197 CD2 TYR A 25 103.741 7.195 3.819 1.00 0.00 C ATOM 198 CE1 TYR A 25 103.830 8.256 1.273 1.00 0.00 C ATOM 199 CE2 TYR A 25 104.452 8.356 3.582 1.00 0.00 C ATOM 200 CZ TYR A 25 104.493 8.882 2.308 1.00 0.00 C ATOM 201 OH TYR A 25 105.199 10.038 2.067 1.00 0.00 O ATOM 0 H TYR A 25 100.534 4.043 4.715 1.00 0.00 H new ATOM 0 HA TYR A 25 100.591 6.573 3.171 1.00 0.00 H new ATOM 0 HB2 TYR A 25 102.685 4.797 3.955 1.00 0.00 H new ATOM 0 HB3 TYR A 25 102.448 4.582 2.232 1.00 0.00 H new ATOM 0 HD1 TYR A 25 102.601 6.609 0.707 1.00 0.00 H new ATOM 0 HD2 TYR A 25 103.710 6.786 4.818 1.00 0.00 H new ATOM 0 HE1 TYR A 25 103.865 8.670 0.276 1.00 0.00 H new ATOM 0 HE2 TYR A 25 104.973 8.849 4.390 1.00 0.00 H new ATOM 0 HH TYR A 25 105.606 10.352 2.901 1.00 0.00 H new ATOM 211 N TRP A 26 99.198 3.811 2.533 1.00 0.00 N ATOM 212 CA TRP A 26 98.382 3.063 1.591 1.00 0.00 C ATOM 213 C TRP A 26 97.019 3.728 1.454 1.00 0.00 C ATOM 214 O TRP A 26 96.365 3.627 0.417 1.00 0.00 O ATOM 215 CB TRP A 26 98.218 1.615 2.055 1.00 0.00 C ATOM 216 CG TRP A 26 97.503 0.751 1.061 1.00 0.00 C ATOM 217 CD1 TRP A 26 96.169 0.768 0.770 1.00 0.00 C ATOM 218 CD2 TRP A 26 98.083 -0.259 0.229 1.00 0.00 C ATOM 219 NE1 TRP A 26 95.884 -0.169 -0.192 1.00 0.00 N ATOM 220 CE2 TRP A 26 97.043 -0.813 -0.542 1.00 0.00 C ATOM 221 CE3 TRP A 26 99.381 -0.750 0.058 1.00 0.00 C ATOM 222 CZ2 TRP A 26 97.261 -1.831 -1.466 1.00 0.00 C ATOM 223 CZ3 TRP A 26 99.597 -1.760 -0.859 1.00 0.00 C ATOM 224 CH2 TRP A 26 98.541 -2.290 -1.612 1.00 0.00 C ATOM 0 H TRP A 26 99.092 3.520 3.505 1.00 0.00 H new ATOM 0 HA TRP A 26 98.879 3.058 0.621 1.00 0.00 H new ATOM 0 HB2 TRP A 26 99.202 1.191 2.253 1.00 0.00 H new ATOM 0 HB3 TRP A 26 97.670 1.603 2.997 1.00 0.00 H new ATOM 0 HD1 TRP A 26 95.444 1.423 1.230 1.00 0.00 H new ATOM 0 HE1 TRP A 26 94.961 -0.356 -0.583 1.00 0.00 H new ATOM 0 HE3 TRP A 26 100.201 -0.346 0.633 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 96.449 -2.243 -2.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 100.596 -2.147 -0.998 1.00 0.00 H new ATOM 0 HH2 TRP A 26 98.742 -3.078 -2.323 1.00 0.00 H new ATOM 235 N GLU A 27 96.607 4.420 2.514 1.00 0.00 N ATOM 236 CA GLU A 27 95.327 5.117 2.518 1.00 0.00 C ATOM 237 C GLU A 27 95.460 6.489 1.869 1.00 0.00 C ATOM 238 O GLU A 27 94.482 7.052 1.377 1.00 0.00 O ATOM 239 CB GLU A 27 94.800 5.260 3.947 1.00 0.00 C ATOM 240 CG GLU A 27 93.381 5.799 4.021 1.00 0.00 C ATOM 241 CD GLU A 27 93.252 6.977 4.967 1.00 0.00 C ATOM 242 OE1 GLU A 27 93.705 6.860 6.125 1.00 0.00 O ATOM 243 OE2 GLU A 27 92.697 8.016 4.552 1.00 0.00 O ATOM 0 H GLU A 27 97.141 4.512 3.378 1.00 0.00 H new ATOM 0 HA GLU A 27 94.616 4.527 1.940 1.00 0.00 H new ATOM 0 HB2 GLU A 27 94.836 4.287 4.438 1.00 0.00 H new ATOM 0 HB3 GLU A 27 95.461 5.923 4.505 1.00 0.00 H new ATOM 0 HG2 GLU A 27 93.059 6.101 3.025 1.00 0.00 H new ATOM 0 HG3 GLU A 27 92.711 5.003 4.345 1.00 0.00 H new ATOM 250 N SER A 28 96.678 7.017 1.860 1.00 0.00 N ATOM 251 CA SER A 28 96.944 8.315 1.261 1.00 0.00 C ATOM 252 C SER A 28 97.101 8.172 -0.238 1.00 0.00 C ATOM 253 O SER A 28 96.605 8.993 -1.010 1.00 0.00 O ATOM 254 CB SER A 28 98.207 8.919 1.865 1.00 0.00 C ATOM 255 OG SER A 28 98.180 10.334 1.807 1.00 0.00 O ATOM 0 H SER A 28 97.498 6.563 2.263 1.00 0.00 H new ATOM 0 HA SER A 28 96.103 8.978 1.465 1.00 0.00 H new ATOM 0 HB2 SER A 28 98.306 8.597 2.902 1.00 0.00 H new ATOM 0 HB3 SER A 28 99.082 8.548 1.331 1.00 0.00 H new ATOM 0 HG SER A 28 99.001 10.693 2.203 1.00 0.00 H new ATOM 261 N ALA A 29 97.779 7.112 -0.646 1.00 0.00 N ATOM 262 CA ALA A 29 97.981 6.845 -2.061 1.00 0.00 C ATOM 263 C ALA A 29 96.641 6.839 -2.784 1.00 0.00 C ATOM 264 O ALA A 29 96.558 7.158 -3.968 1.00 0.00 O ATOM 265 CB ALA A 29 98.709 5.524 -2.261 1.00 0.00 C ATOM 0 H ALA A 29 98.198 6.424 -0.020 1.00 0.00 H new ATOM 0 HA ALA A 29 98.602 7.636 -2.482 1.00 0.00 H new ATOM 0 HB1 ALA A 29 98.850 5.344 -3.327 1.00 0.00 H new ATOM 0 HB2 ALA A 29 99.681 5.566 -1.769 1.00 0.00 H new ATOM 0 HB3 ALA A 29 98.119 4.715 -1.831 1.00 0.00 H new ATOM 271 N LYS A 30 95.587 6.497 -2.049 1.00 0.00 N ATOM 272 CA LYS A 30 94.248 6.480 -2.611 1.00 0.00 C ATOM 273 C LYS A 30 93.700 7.901 -2.679 1.00 0.00 C ATOM 274 O LYS A 30 92.878 8.218 -3.539 1.00 0.00 O ATOM 275 CB LYS A 30 93.326 5.592 -1.773 1.00 0.00 C ATOM 276 CG LYS A 30 92.911 4.310 -2.478 1.00 0.00 C ATOM 277 CD LYS A 30 91.552 4.455 -3.142 1.00 0.00 C ATOM 278 CE LYS A 30 91.135 3.171 -3.842 1.00 0.00 C ATOM 279 NZ LYS A 30 89.683 3.165 -4.173 1.00 0.00 N ATOM 0 H LYS A 30 95.638 6.229 -1.066 1.00 0.00 H new ATOM 0 HA LYS A 30 94.293 6.068 -3.619 1.00 0.00 H new ATOM 0 HB2 LYS A 30 93.829 5.337 -0.840 1.00 0.00 H new ATOM 0 HB3 LYS A 30 92.432 6.157 -1.509 1.00 0.00 H new ATOM 0 HG2 LYS A 30 93.657 4.048 -3.228 1.00 0.00 H new ATOM 0 HG3 LYS A 30 92.880 3.491 -1.759 1.00 0.00 H new ATOM 0 HD2 LYS A 30 90.806 4.721 -2.393 1.00 0.00 H new ATOM 0 HD3 LYS A 30 91.584 5.271 -3.864 1.00 0.00 H new ATOM 0 HE2 LYS A 30 91.716 3.051 -4.756 1.00 0.00 H new ATOM 0 HE3 LYS A 30 91.365 2.318 -3.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 89.439 2.273 -4.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 89.127 3.254 -3.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 89.467 3.964 -4.803 1.00 0.00 H new ATOM 293 N THR A 31 94.170 8.758 -1.772 1.00 0.00 N ATOM 294 CA THR A 31 93.734 10.148 -1.738 1.00 0.00 C ATOM 295 C THR A 31 93.913 10.804 -3.104 1.00 0.00 C ATOM 296 O THR A 31 93.066 11.585 -3.540 1.00 0.00 O ATOM 297 CB THR A 31 94.517 10.925 -0.679 1.00 0.00 C ATOM 298 OG1 THR A 31 94.493 10.244 0.563 1.00 0.00 O ATOM 299 CG2 THR A 31 93.985 12.322 -0.447 1.00 0.00 C ATOM 0 H THR A 31 94.851 8.512 -1.054 1.00 0.00 H new ATOM 0 HA THR A 31 92.675 10.166 -1.480 1.00 0.00 H new ATOM 0 HB THR A 31 95.532 11.000 -1.068 1.00 0.00 H new ATOM 0 HG1 THR A 31 94.860 10.825 1.262 1.00 0.00 H new ATOM 0 HG21 THR A 31 94.585 12.818 0.316 1.00 0.00 H new ATOM 0 HG22 THR A 31 94.037 12.890 -1.376 1.00 0.00 H new ATOM 0 HG23 THR A 31 92.949 12.266 -0.113 1.00 0.00 H new ATOM 307 N ALA A 32 95.015 10.483 -3.781 1.00 0.00 N ATOM 308 CA ALA A 32 95.283 11.050 -5.099 1.00 0.00 C ATOM 309 C ALA A 32 96.572 10.502 -5.699 1.00 0.00 C ATOM 310 O ALA A 32 97.301 11.219 -6.385 1.00 0.00 O ATOM 311 CB ALA A 32 95.342 12.568 -5.020 1.00 0.00 C ATOM 0 H ALA A 32 95.730 9.839 -3.441 1.00 0.00 H new ATOM 0 HA ALA A 32 94.463 10.758 -5.755 1.00 0.00 H new ATOM 0 HB1 ALA A 32 95.543 12.976 -6.011 1.00 0.00 H new ATOM 0 HB2 ALA A 32 94.389 12.951 -4.656 1.00 0.00 H new ATOM 0 HB3 ALA A 32 96.137 12.866 -4.337 1.00 0.00 H new ATOM 317 N ALA A 33 96.843 9.226 -5.451 1.00 0.00 N ATOM 318 CA ALA A 33 98.039 8.587 -5.985 1.00 0.00 C ATOM 319 C ALA A 33 97.663 7.416 -6.883 1.00 0.00 C ATOM 320 O ALA A 33 98.301 7.177 -7.906 1.00 0.00 O ATOM 321 CB ALA A 33 98.951 8.128 -4.857 1.00 0.00 C ATOM 0 H ALA A 33 96.253 8.616 -4.886 1.00 0.00 H new ATOM 0 HA ALA A 33 98.581 9.319 -6.585 1.00 0.00 H new ATOM 0 HB1 ALA A 33 99.838 7.654 -5.277 1.00 0.00 H new ATOM 0 HB2 ALA A 33 99.249 8.988 -4.257 1.00 0.00 H new ATOM 0 HB3 ALA A 33 98.420 7.413 -4.228 1.00 0.00 H new ATOM 327 N GLN A 34 96.615 6.696 -6.498 1.00 0.00 N ATOM 328 CA GLN A 34 96.147 5.557 -7.276 1.00 0.00 C ATOM 329 C GLN A 34 95.354 6.023 -8.497 1.00 0.00 C ATOM 330 O GLN A 34 95.094 5.243 -9.412 1.00 0.00 O ATOM 331 CB GLN A 34 95.283 4.639 -6.410 1.00 0.00 C ATOM 332 CG GLN A 34 96.077 3.571 -5.677 1.00 0.00 C ATOM 333 CD GLN A 34 95.278 2.303 -5.450 1.00 0.00 C ATOM 334 OE1 GLN A 34 94.052 2.298 -5.567 1.00 0.00 O ATOM 335 NE2 GLN A 34 95.970 1.218 -5.121 1.00 0.00 N ATOM 0 H GLN A 34 96.075 6.881 -5.653 1.00 0.00 H new ATOM 0 HA GLN A 34 97.019 5.001 -7.621 1.00 0.00 H new ATOM 0 HB2 GLN A 34 94.743 5.243 -5.681 1.00 0.00 H new ATOM 0 HB3 GLN A 34 94.536 4.156 -7.040 1.00 0.00 H new ATOM 0 HG2 GLN A 34 96.974 3.333 -6.249 1.00 0.00 H new ATOM 0 HG3 GLN A 34 96.407 3.965 -4.716 1.00 0.00 H new ATOM 0 HE21 GLN A 34 96.985 1.267 -5.035 1.00 0.00 H new ATOM 0 HE22 GLN A 34 95.486 0.336 -4.954 1.00 0.00 H new ATOM 344 N ASN A 35 94.973 7.298 -8.506 1.00 0.00 N ATOM 345 CA ASN A 35 94.218 7.859 -9.614 1.00 0.00 C ATOM 346 C ASN A 35 95.157 8.323 -10.720 1.00 0.00 C ATOM 347 O ASN A 35 94.994 7.963 -11.885 1.00 0.00 O ATOM 348 CB ASN A 35 93.384 9.038 -9.122 1.00 0.00 C ATOM 349 CG ASN A 35 92.076 9.180 -9.877 1.00 0.00 C ATOM 350 OD1 ASN A 35 92.065 9.427 -11.082 1.00 0.00 O ATOM 351 ND2 ASN A 35 90.964 9.026 -9.167 1.00 0.00 N ATOM 0 H ASN A 35 95.177 7.959 -7.756 1.00 0.00 H new ATOM 0 HA ASN A 35 93.560 7.087 -10.014 1.00 0.00 H new ATOM 0 HB2 ASN A 35 93.175 8.913 -8.060 1.00 0.00 H new ATOM 0 HB3 ASN A 35 93.962 9.956 -9.227 1.00 0.00 H new ATOM 0 HD21 ASN A 35 90.054 9.112 -9.620 1.00 0.00 H new ATOM 0 HD22 ASN A 35 91.020 8.822 -8.169 1.00 0.00 H new ATOM 835 N ILE A 66 116.427 -0.975 4.524 1.00 0.00 N ATOM 836 CA ILE A 66 117.474 -0.174 5.140 1.00 0.00 C ATOM 837 C ILE A 66 118.187 0.688 4.103 1.00 0.00 C ATOM 838 O ILE A 66 118.879 1.642 4.452 1.00 0.00 O ATOM 839 CB ILE A 66 118.516 -1.055 5.848 1.00 0.00 C ATOM 840 CG1 ILE A 66 117.836 -2.212 6.585 1.00 0.00 C ATOM 841 CG2 ILE A 66 119.349 -0.223 6.812 1.00 0.00 C ATOM 842 CD1 ILE A 66 118.809 -3.205 7.181 1.00 0.00 C ATOM 0 HA ILE A 66 116.987 0.466 5.876 1.00 0.00 H new ATOM 0 HB ILE A 66 119.179 -1.476 5.092 1.00 0.00 H new ATOM 0 HG12 ILE A 66 117.210 -1.807 7.380 1.00 0.00 H new ATOM 0 HG13 ILE A 66 117.175 -2.734 5.893 1.00 0.00 H new ATOM 0 HG21 ILE A 66 120.082 -0.862 7.305 1.00 0.00 H new ATOM 0 HG22 ILE A 66 119.865 0.563 6.261 1.00 0.00 H new ATOM 0 HG23 ILE A 66 118.697 0.227 7.561 1.00 0.00 H new ATOM 0 HD11 ILE A 66 118.257 -3.997 7.687 1.00 0.00 H new ATOM 0 HD12 ILE A 66 119.419 -3.638 6.388 1.00 0.00 H new ATOM 0 HD13 ILE A 66 119.454 -2.697 7.898 1.00 0.00 H new ATOM 854 N PHE A 67 118.017 0.346 2.823 1.00 0.00 N ATOM 855 CA PHE A 67 118.647 1.093 1.733 1.00 0.00 C ATOM 856 C PHE A 67 118.569 2.596 1.985 1.00 0.00 C ATOM 857 O PHE A 67 119.462 3.349 1.597 1.00 0.00 O ATOM 858 CB PHE A 67 117.978 0.752 0.402 1.00 0.00 C ATOM 859 CG PHE A 67 118.706 1.298 -0.794 1.00 0.00 C ATOM 860 CD1 PHE A 67 119.752 0.594 -1.366 1.00 0.00 C ATOM 861 CD2 PHE A 67 118.343 2.517 -1.344 1.00 0.00 C ATOM 862 CE1 PHE A 67 120.424 1.093 -2.465 1.00 0.00 C ATOM 863 CE2 PHE A 67 119.010 3.022 -2.444 1.00 0.00 C ATOM 864 CZ PHE A 67 120.052 2.310 -3.005 1.00 0.00 C ATOM 0 H PHE A 67 117.448 -0.443 2.517 1.00 0.00 H new ATOM 0 HA PHE A 67 119.697 0.806 1.689 1.00 0.00 H new ATOM 0 HB2 PHE A 67 117.905 -0.332 0.309 1.00 0.00 H new ATOM 0 HB3 PHE A 67 116.960 1.141 0.406 1.00 0.00 H new ATOM 0 HD1 PHE A 67 120.046 -0.357 -0.948 1.00 0.00 H new ATOM 0 HD2 PHE A 67 117.530 3.079 -0.908 1.00 0.00 H new ATOM 0 HE1 PHE A 67 121.238 0.534 -2.901 1.00 0.00 H new ATOM 0 HE2 PHE A 67 118.717 3.973 -2.865 1.00 0.00 H new ATOM 0 HZ PHE A 67 120.575 2.703 -3.864 1.00 0.00 H new ATOM 874 N THR A 68 117.499 3.021 2.647 1.00 0.00 N ATOM 875 CA THR A 68 117.305 4.430 2.965 1.00 0.00 C ATOM 876 C THR A 68 117.677 4.707 4.418 1.00 0.00 C ATOM 877 O THR A 68 118.088 5.814 4.763 1.00 0.00 O ATOM 878 CB THR A 68 115.856 4.843 2.706 1.00 0.00 C ATOM 879 OG1 THR A 68 115.492 4.580 1.363 1.00 0.00 O ATOM 880 CG2 THR A 68 115.594 6.309 2.974 1.00 0.00 C ATOM 0 H THR A 68 116.752 2.409 2.974 1.00 0.00 H new ATOM 0 HA THR A 68 117.957 5.018 2.319 1.00 0.00 H new ATOM 0 HB THR A 68 115.259 4.251 3.400 1.00 0.00 H new ATOM 0 HG1 THR A 68 114.561 4.849 1.218 1.00 0.00 H new ATOM 0 HG21 THR A 68 114.547 6.535 2.770 1.00 0.00 H new ATOM 0 HG22 THR A 68 115.818 6.534 4.017 1.00 0.00 H new ATOM 0 HG23 THR A 68 116.228 6.916 2.328 1.00 0.00 H new ATOM 888 N ASP A 69 117.537 3.690 5.265 1.00 0.00 N ATOM 889 CA ASP A 69 117.868 3.826 6.678 1.00 0.00 C ATOM 890 C ASP A 69 119.375 3.957 6.861 1.00 0.00 C ATOM 891 O ASP A 69 119.844 4.721 7.705 1.00 0.00 O ATOM 892 CB ASP A 69 117.345 2.624 7.467 1.00 0.00 C ATOM 893 CG ASP A 69 116.833 3.012 8.840 1.00 0.00 C ATOM 894 OD1 ASP A 69 117.376 3.973 9.425 1.00 0.00 O ATOM 895 OD2 ASP A 69 115.890 2.356 9.330 1.00 0.00 O ATOM 0 H ASP A 69 117.198 2.766 4.997 1.00 0.00 H new ATOM 0 HA ASP A 69 117.390 4.729 7.058 1.00 0.00 H new ATOM 0 HB2 ASP A 69 116.543 2.145 6.905 1.00 0.00 H new ATOM 0 HB3 ASP A 69 118.142 1.888 7.574 1.00 0.00 H new ATOM 900 N GLN A 70 120.129 3.211 6.060 1.00 0.00 N ATOM 901 CA GLN A 70 121.584 3.249 6.128 1.00 0.00 C ATOM 902 C GLN A 70 122.106 4.617 5.701 1.00 0.00 C ATOM 903 O GLN A 70 123.158 5.063 6.161 1.00 0.00 O ATOM 904 CB GLN A 70 122.187 2.157 5.242 1.00 0.00 C ATOM 905 CG GLN A 70 122.581 0.902 6.003 1.00 0.00 C ATOM 906 CD GLN A 70 123.623 0.080 5.271 1.00 0.00 C ATOM 907 OE1 GLN A 70 123.431 -1.111 5.026 1.00 0.00 O ATOM 908 NE2 GLN A 70 124.735 0.712 4.918 1.00 0.00 N ATOM 0 H GLN A 70 119.756 2.573 5.357 1.00 0.00 H new ATOM 0 HA GLN A 70 121.883 3.070 7.161 1.00 0.00 H new ATOM 0 HB2 GLN A 70 121.467 1.891 4.468 1.00 0.00 H new ATOM 0 HB3 GLN A 70 123.066 2.556 4.736 1.00 0.00 H new ATOM 0 HG2 GLN A 70 122.967 1.182 6.983 1.00 0.00 H new ATOM 0 HG3 GLN A 70 121.695 0.291 6.172 1.00 0.00 H new ATOM 0 HE21 GLN A 70 124.853 1.700 5.141 1.00 0.00 H new ATOM 0 HE22 GLN A 70 125.472 0.210 4.423 1.00 0.00 H new ATOM 917 N VAL A 71 121.362 5.280 4.821 1.00 0.00 N ATOM 918 CA VAL A 71 121.744 6.596 4.332 1.00 0.00 C ATOM 919 C VAL A 71 121.222 7.693 5.254 1.00 0.00 C ATOM 920 O VAL A 71 121.921 8.667 5.535 1.00 0.00 O ATOM 921 CB VAL A 71 121.208 6.829 2.906 1.00 0.00 C ATOM 922 CG1 VAL A 71 121.553 8.229 2.416 1.00 0.00 C ATOM 923 CG2 VAL A 71 121.754 5.776 1.954 1.00 0.00 C ATOM 0 H VAL A 71 120.489 4.924 4.432 1.00 0.00 H new ATOM 0 HA VAL A 71 122.833 6.635 4.314 1.00 0.00 H new ATOM 0 HB VAL A 71 120.122 6.741 2.932 1.00 0.00 H new ATOM 0 HG11 VAL A 71 121.164 8.368 1.407 1.00 0.00 H new ATOM 0 HG12 VAL A 71 121.107 8.968 3.082 1.00 0.00 H new ATOM 0 HG13 VAL A 71 122.636 8.355 2.407 1.00 0.00 H new ATOM 0 HG21 VAL A 71 121.366 5.955 0.952 1.00 0.00 H new ATOM 0 HG22 VAL A 71 122.842 5.831 1.937 1.00 0.00 H new ATOM 0 HG23 VAL A 71 121.446 4.786 2.291 1.00 0.00 H new ATOM 933 N LEU A 72 119.990 7.528 5.724 1.00 0.00 N ATOM 934 CA LEU A 72 119.373 8.502 6.616 1.00 0.00 C ATOM 935 C LEU A 72 120.195 8.669 7.890 1.00 0.00 C ATOM 936 O LEU A 72 120.199 9.737 8.503 1.00 0.00 O ATOM 937 CB LEU A 72 117.947 8.074 6.967 1.00 0.00 C ATOM 938 CG LEU A 72 116.972 9.223 7.230 1.00 0.00 C ATOM 939 CD1 LEU A 72 117.486 10.114 8.351 1.00 0.00 C ATOM 940 CD2 LEU A 72 116.751 10.034 5.962 1.00 0.00 C ATOM 0 H LEU A 72 119.399 6.727 5.501 1.00 0.00 H new ATOM 0 HA LEU A 72 119.339 9.461 6.098 1.00 0.00 H new ATOM 0 HB2 LEU A 72 117.556 7.465 6.152 1.00 0.00 H new ATOM 0 HB3 LEU A 72 117.982 7.438 7.851 1.00 0.00 H new ATOM 0 HG LEU A 72 116.016 8.800 7.539 1.00 0.00 H new ATOM 0 HD11 LEU A 72 116.779 10.926 8.524 1.00 0.00 H new ATOM 0 HD12 LEU A 72 117.594 9.526 9.263 1.00 0.00 H new ATOM 0 HD13 LEU A 72 118.454 10.529 8.071 1.00 0.00 H new ATOM 0 HD21 LEU A 72 116.055 10.847 6.167 1.00 0.00 H new ATOM 0 HD22 LEU A 72 117.701 10.447 5.624 1.00 0.00 H new ATOM 0 HD23 LEU A 72 116.338 9.390 5.186 1.00 0.00 H new ATOM 952 N SER A 73 120.890 7.608 8.283 1.00 0.00 N ATOM 953 CA SER A 73 121.719 7.638 9.483 1.00 0.00 C ATOM 954 C SER A 73 123.028 8.375 9.222 1.00 0.00 C ATOM 955 O SER A 73 123.665 8.877 10.148 1.00 0.00 O ATOM 956 CB SER A 73 122.010 6.216 9.966 1.00 0.00 C ATOM 957 OG SER A 73 121.959 5.292 8.893 1.00 0.00 O ATOM 0 H SER A 73 120.896 6.716 7.788 1.00 0.00 H new ATOM 0 HA SER A 73 121.170 8.172 10.258 1.00 0.00 H new ATOM 0 HB2 SER A 73 122.994 6.182 10.433 1.00 0.00 H new ATOM 0 HB3 SER A 73 121.285 5.932 10.729 1.00 0.00 H new ATOM 0 HG SER A 73 121.083 4.852 8.881 1.00 0.00 H new ATOM 963 N VAL A 74 123.424 8.442 7.954 1.00 0.00 N ATOM 964 CA VAL A 74 124.655 9.122 7.571 1.00 0.00 C ATOM 965 C VAL A 74 124.622 10.582 8.005 1.00 0.00 C ATOM 966 O VAL A 74 125.657 11.170 8.320 1.00 0.00 O ATOM 967 CB VAL A 74 124.889 9.041 6.051 1.00 0.00 C ATOM 968 CG1 VAL A 74 126.147 9.800 5.653 1.00 0.00 C ATOM 969 CG2 VAL A 74 124.973 7.590 5.608 1.00 0.00 C ATOM 0 H VAL A 74 122.909 8.033 7.174 1.00 0.00 H new ATOM 0 HA VAL A 74 125.477 8.616 8.077 1.00 0.00 H new ATOM 0 HB VAL A 74 124.043 9.509 5.548 1.00 0.00 H new ATOM 0 HG11 VAL A 74 126.290 9.727 4.575 1.00 0.00 H new ATOM 0 HG12 VAL A 74 126.045 10.848 5.936 1.00 0.00 H new ATOM 0 HG13 VAL A 74 127.009 9.369 6.163 1.00 0.00 H new ATOM 0 HG21 VAL A 74 125.139 7.547 4.531 1.00 0.00 H new ATOM 0 HG22 VAL A 74 125.800 7.100 6.122 1.00 0.00 H new ATOM 0 HG23 VAL A 74 124.041 7.080 5.852 1.00 0.00 H new