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= -0.0358 USER MOD Single : A 24 SER OG : rot 97:sc= 1.14 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.0117 X(o=-0.012,f=0) USER MOD Single : A 35 ASN : amide:sc= -0.223 X(o=-0.22,f=0) 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= 1.18 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 15 86.017 3.592 16.795 1.00 0.00 N ATOM 36 CA LEU A 15 86.904 4.596 16.221 1.00 0.00 C ATOM 37 C LEU A 15 87.662 4.029 15.024 1.00 0.00 C ATOM 38 O LEU A 15 88.044 4.766 14.114 1.00 0.00 O ATOM 39 CB LEU A 15 87.893 5.098 17.274 1.00 0.00 C ATOM 40 CG LEU A 15 88.840 4.032 17.833 1.00 0.00 C ATOM 41 CD1 LEU A 15 90.245 4.594 17.990 1.00 0.00 C ATOM 42 CD2 LEU A 15 88.324 3.507 19.165 1.00 0.00 C ATOM 0 HA LEU A 15 86.293 5.432 15.881 1.00 0.00 H new ATOM 0 HB2 LEU A 15 88.489 5.899 16.838 1.00 0.00 H new ATOM 0 HB3 LEU A 15 87.331 5.533 18.101 1.00 0.00 H new ATOM 0 HG LEU A 15 88.879 3.203 17.127 1.00 0.00 H new ATOM 0 HD11 LEU A 15 90.903 3.822 18.388 1.00 0.00 H new ATOM 0 HD12 LEU A 15 90.616 4.922 17.019 1.00 0.00 H new ATOM 0 HD13 LEU A 15 90.223 5.441 18.675 1.00 0.00 H new ATOM 0 HD21 LEU A 15 89.009 2.750 19.548 1.00 0.00 H new ATOM 0 HD22 LEU A 15 88.255 4.329 19.878 1.00 0.00 H new ATOM 0 HD23 LEU A 15 87.337 3.065 19.024 1.00 0.00 H new ATOM 54 N THR A 16 87.878 2.717 15.030 1.00 0.00 N ATOM 55 CA THR A 16 88.589 2.055 13.942 1.00 0.00 C ATOM 56 C THR A 16 87.733 2.004 12.685 1.00 0.00 C ATOM 57 O THR A 16 88.251 2.061 11.569 1.00 0.00 O ATOM 58 CB THR A 16 88.998 0.640 14.356 1.00 0.00 C ATOM 59 OG1 THR A 16 89.791 0.671 15.531 1.00 0.00 O ATOM 60 CG2 THR A 16 89.783 -0.091 13.291 1.00 0.00 C ATOM 0 H THR A 16 87.571 2.092 15.775 1.00 0.00 H new ATOM 0 HA THR A 16 89.487 2.634 13.724 1.00 0.00 H new ATOM 0 HB THR A 16 88.063 0.106 14.525 1.00 0.00 H new ATOM 0 HG1 THR A 16 90.041 -0.243 15.781 1.00 0.00 H new ATOM 0 HG21 THR A 16 90.041 -1.088 13.649 1.00 0.00 H new ATOM 0 HG22 THR A 16 89.179 -0.175 12.387 1.00 0.00 H new ATOM 0 HG23 THR A 16 90.695 0.462 13.068 1.00 0.00 H new ATOM 68 N GLN A 17 86.419 1.903 12.866 1.00 0.00 N ATOM 69 CA GLN A 17 85.506 1.854 11.735 1.00 0.00 C ATOM 70 C GLN A 17 85.626 3.130 10.906 1.00 0.00 C ATOM 71 O GLN A 17 85.835 3.077 9.695 1.00 0.00 O ATOM 72 CB GLN A 17 84.061 1.642 12.218 1.00 0.00 C ATOM 73 CG GLN A 17 83.198 2.895 12.198 1.00 0.00 C ATOM 74 CD GLN A 17 81.717 2.588 12.310 1.00 0.00 C ATOM 75 OE1 GLN A 17 81.122 2.009 11.401 1.00 0.00 O ATOM 76 NE2 GLN A 17 81.115 2.974 13.429 1.00 0.00 N ATOM 0 H GLN A 17 85.968 1.854 13.780 1.00 0.00 H new ATOM 0 HA GLN A 17 85.775 1.009 11.101 1.00 0.00 H new ATOM 0 HB2 GLN A 17 83.591 0.882 11.594 1.00 0.00 H new ATOM 0 HB3 GLN A 17 84.085 1.249 13.234 1.00 0.00 H new ATOM 0 HG2 GLN A 17 83.493 3.547 13.020 1.00 0.00 H new ATOM 0 HG3 GLN A 17 83.382 3.443 11.274 1.00 0.00 H new ATOM 0 HE21 GLN A 17 81.648 3.451 14.156 1.00 0.00 H new ATOM 0 HE22 GLN A 17 80.120 2.793 13.561 1.00 0.00 H new ATOM 85 N VAL A 18 85.505 4.277 11.572 1.00 0.00 N ATOM 86 CA VAL A 18 85.614 5.559 10.892 1.00 0.00 C ATOM 87 C VAL A 18 86.997 5.696 10.285 1.00 0.00 C ATOM 88 O VAL A 18 87.162 6.259 9.206 1.00 0.00 O ATOM 89 CB VAL A 18 85.366 6.758 11.831 1.00 0.00 C ATOM 90 CG1 VAL A 18 84.881 7.961 11.036 1.00 0.00 C ATOM 91 CG2 VAL A 18 84.370 6.403 12.927 1.00 0.00 C ATOM 0 H VAL A 18 85.333 4.342 12.575 1.00 0.00 H new ATOM 0 HA VAL A 18 84.843 5.574 10.122 1.00 0.00 H new ATOM 0 HB VAL A 18 86.311 7.013 12.310 1.00 0.00 H new ATOM 0 HG11 VAL A 18 84.710 8.799 11.712 1.00 0.00 H new ATOM 0 HG12 VAL A 18 85.634 8.237 10.298 1.00 0.00 H new ATOM 0 HG13 VAL A 18 83.950 7.710 10.527 1.00 0.00 H new ATOM 0 HG21 VAL A 18 84.216 7.268 13.573 1.00 0.00 H new ATOM 0 HG22 VAL A 18 83.421 6.113 12.476 1.00 0.00 H new ATOM 0 HG23 VAL A 18 84.759 5.574 13.518 1.00 0.00 H new ATOM 101 N LYS A 19 87.991 5.152 10.982 1.00 0.00 N ATOM 102 CA LYS A 19 89.361 5.192 10.500 1.00 0.00 C ATOM 103 C LYS A 19 89.436 4.580 9.107 1.00 0.00 C ATOM 104 O LYS A 19 90.320 4.913 8.317 1.00 0.00 O ATOM 105 CB LYS A 19 90.293 4.448 11.461 1.00 0.00 C ATOM 106 CG LYS A 19 91.410 5.315 12.017 1.00 0.00 C ATOM 107 CD LYS A 19 90.943 6.128 13.213 1.00 0.00 C ATOM 108 CE LYS A 19 91.863 7.308 13.480 1.00 0.00 C ATOM 109 NZ LYS A 19 92.836 7.019 14.569 1.00 0.00 N ATOM 0 H LYS A 19 87.870 4.681 11.879 1.00 0.00 H new ATOM 0 HA LYS A 19 89.685 6.231 10.449 1.00 0.00 H new ATOM 0 HB2 LYS A 19 89.706 4.051 12.289 1.00 0.00 H new ATOM 0 HB3 LYS A 19 90.730 3.595 10.942 1.00 0.00 H new ATOM 0 HG2 LYS A 19 92.249 4.685 12.310 1.00 0.00 H new ATOM 0 HG3 LYS A 19 91.772 5.987 11.239 1.00 0.00 H new ATOM 0 HD2 LYS A 19 89.930 6.489 13.036 1.00 0.00 H new ATOM 0 HD3 LYS A 19 90.904 5.489 14.095 1.00 0.00 H new ATOM 0 HE2 LYS A 19 92.404 7.560 12.568 1.00 0.00 H new ATOM 0 HE3 LYS A 19 91.266 8.180 13.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 93.445 7.849 14.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 92.321 6.803 15.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 93.423 6.203 14.302 1.00 0.00 H new ATOM 123 N GLU A 20 88.487 3.696 8.807 1.00 0.00 N ATOM 124 CA GLU A 20 88.433 3.057 7.500 1.00 0.00 C ATOM 125 C GLU A 20 87.854 4.021 6.468 1.00 0.00 C ATOM 126 O GLU A 20 88.088 3.879 5.268 1.00 0.00 O ATOM 127 CB GLU A 20 87.588 1.784 7.560 1.00 0.00 C ATOM 128 CG GLU A 20 88.087 0.770 8.576 1.00 0.00 C ATOM 129 CD GLU A 20 87.459 -0.599 8.391 1.00 0.00 C ATOM 130 OE1 GLU A 20 87.504 -1.124 7.260 1.00 0.00 O ATOM 131 OE2 GLU A 20 86.923 -1.143 9.379 1.00 0.00 O ATOM 0 H GLU A 20 87.749 3.409 9.450 1.00 0.00 H new ATOM 0 HA GLU A 20 89.447 2.787 7.204 1.00 0.00 H new ATOM 0 HB2 GLU A 20 86.559 2.052 7.801 1.00 0.00 H new ATOM 0 HB3 GLU A 20 87.574 1.321 6.574 1.00 0.00 H new ATOM 0 HG2 GLU A 20 89.170 0.683 8.495 1.00 0.00 H new ATOM 0 HG3 GLU A 20 87.871 1.132 9.581 1.00 0.00 H new ATOM 138 N SER A 21 87.096 5.003 6.950 1.00 0.00 N ATOM 139 CA SER A 21 86.479 5.997 6.088 1.00 0.00 C ATOM 140 C SER A 21 87.304 7.278 6.056 1.00 0.00 C ATOM 141 O SER A 21 87.685 7.753 4.986 1.00 0.00 O ATOM 142 CB SER A 21 85.074 6.310 6.584 1.00 0.00 C ATOM 143 OG SER A 21 84.096 5.948 5.624 1.00 0.00 O ATOM 0 H SER A 21 86.896 5.128 7.942 1.00 0.00 H new ATOM 0 HA SER A 21 86.431 5.590 5.078 1.00 0.00 H new ATOM 0 HB2 SER A 21 84.887 5.776 7.515 1.00 0.00 H new ATOM 0 HB3 SER A 21 84.993 7.374 6.805 1.00 0.00 H new ATOM 0 HG SER A 21 83.204 6.159 5.970 1.00 0.00 H new ATOM 149 N LEU A 22 87.585 7.834 7.235 1.00 0.00 N ATOM 150 CA LEU A 22 88.373 9.058 7.324 1.00 0.00 C ATOM 151 C LEU A 22 89.761 8.841 6.733 1.00 0.00 C ATOM 152 O LEU A 22 90.456 9.796 6.383 1.00 0.00 O ATOM 153 CB LEU A 22 88.487 9.518 8.778 1.00 0.00 C ATOM 154 CG LEU A 22 89.297 8.591 9.685 1.00 0.00 C ATOM 155 CD1 LEU A 22 90.710 9.124 9.868 1.00 0.00 C ATOM 156 CD2 LEU A 22 88.610 8.426 11.033 1.00 0.00 C ATOM 0 H LEU A 22 87.281 7.458 8.133 1.00 0.00 H new ATOM 0 HA LEU A 22 87.866 9.834 6.752 1.00 0.00 H new ATOM 0 HB2 LEU A 22 88.942 10.508 8.796 1.00 0.00 H new ATOM 0 HB3 LEU A 22 87.484 9.621 9.191 1.00 0.00 H new ATOM 0 HG LEU A 22 89.357 7.612 9.209 1.00 0.00 H new ATOM 0 HD11 LEU A 22 91.271 8.451 10.516 1.00 0.00 H new ATOM 0 HD12 LEU A 22 91.203 9.189 8.898 1.00 0.00 H new ATOM 0 HD13 LEU A 22 90.669 10.115 10.321 1.00 0.00 H new ATOM 0 HD21 LEU A 22 89.202 7.763 11.664 1.00 0.00 H new ATOM 0 HD22 LEU A 22 88.517 9.399 11.516 1.00 0.00 H new ATOM 0 HD23 LEU A 22 87.618 7.998 10.886 1.00 0.00 H new ATOM 168 N SER A 23 90.155 7.578 6.619 1.00 0.00 N ATOM 169 CA SER A 23 91.455 7.226 6.065 1.00 0.00 C ATOM 170 C SER A 23 91.307 6.456 4.753 1.00 0.00 C ATOM 171 O SER A 23 92.303 6.096 4.125 1.00 0.00 O ATOM 172 CB SER A 23 92.252 6.394 7.070 1.00 0.00 C ATOM 173 OG SER A 23 93.635 6.691 6.995 1.00 0.00 O ATOM 0 H SER A 23 89.590 6.778 6.904 1.00 0.00 H new ATOM 0 HA SER A 23 91.993 8.152 5.859 1.00 0.00 H new ATOM 0 HB2 SER A 23 91.889 6.591 8.079 1.00 0.00 H new ATOM 0 HB3 SER A 23 92.094 5.333 6.875 1.00 0.00 H new ATOM 0 HG SER A 23 94.122 6.147 7.649 1.00 0.00 H new ATOM 179 N SER A 24 90.065 6.203 4.339 1.00 0.00 N ATOM 180 CA SER A 24 89.818 5.475 3.099 1.00 0.00 C ATOM 181 C SER A 24 90.426 6.199 1.903 1.00 0.00 C ATOM 182 O SER A 24 90.679 5.593 0.862 1.00 0.00 O ATOM 183 CB SER A 24 88.315 5.276 2.885 1.00 0.00 C ATOM 184 OG SER A 24 87.992 3.900 2.789 1.00 0.00 O ATOM 0 H SER A 24 89.224 6.489 4.840 1.00 0.00 H new ATOM 0 HA SER A 24 90.296 4.499 3.185 1.00 0.00 H new ATOM 0 HB2 SER A 24 87.764 5.725 3.711 1.00 0.00 H new ATOM 0 HB3 SER A 24 88.002 5.790 1.976 1.00 0.00 H new ATOM 0 HG SER A 24 87.692 3.573 3.663 1.00 0.00 H new ATOM 190 N TYR A 25 90.675 7.493 2.062 1.00 0.00 N ATOM 191 CA TYR A 25 91.273 8.290 1.000 1.00 0.00 C ATOM 192 C TYR A 25 92.779 8.379 1.198 1.00 0.00 C ATOM 193 O TYR A 25 93.521 8.726 0.278 1.00 0.00 O ATOM 194 CB TYR A 25 90.659 9.690 0.965 1.00 0.00 C ATOM 195 CG TYR A 25 89.475 9.809 0.030 1.00 0.00 C ATOM 196 CD1 TYR A 25 89.641 9.712 -1.346 1.00 0.00 C ATOM 197 CD2 TYR A 25 88.193 10.019 0.524 1.00 0.00 C ATOM 198 CE1 TYR A 25 88.562 9.821 -2.204 1.00 0.00 C ATOM 199 CE2 TYR A 25 87.110 10.128 -0.327 1.00 0.00 C ATOM 200 CZ TYR A 25 87.300 10.028 -1.689 1.00 0.00 C ATOM 201 OH TYR A 25 86.224 10.137 -2.540 1.00 0.00 O ATOM 0 H TYR A 25 90.472 8.012 2.916 1.00 0.00 H new ATOM 0 HA TYR A 25 91.070 7.803 0.046 1.00 0.00 H new ATOM 0 HB2 TYR A 25 90.345 9.965 1.972 1.00 0.00 H new ATOM 0 HB3 TYR A 25 91.424 10.406 0.663 1.00 0.00 H new ATOM 0 HD1 TYR A 25 90.628 9.549 -1.752 1.00 0.00 H new ATOM 0 HD2 TYR A 25 88.041 10.098 1.590 1.00 0.00 H new ATOM 0 HE1 TYR A 25 88.707 9.744 -3.271 1.00 0.00 H new ATOM 0 HE2 TYR A 25 86.120 10.291 0.073 1.00 0.00 H new ATOM 0 HH TYR A 25 85.407 10.280 -2.018 1.00 0.00 H new ATOM 211 N TRP A 26 93.226 8.034 2.401 1.00 0.00 N ATOM 212 CA TRP A 26 94.644 8.043 2.720 1.00 0.00 C ATOM 213 C TRP A 26 95.228 6.665 2.453 1.00 0.00 C ATOM 214 O TRP A 26 96.414 6.521 2.159 1.00 0.00 O ATOM 215 CB TRP A 26 94.867 8.442 4.180 1.00 0.00 C ATOM 216 CG TRP A 26 96.313 8.482 4.571 1.00 0.00 C ATOM 217 CD1 TRP A 26 97.042 7.469 5.125 1.00 0.00 C ATOM 218 CD2 TRP A 26 97.207 9.593 4.439 1.00 0.00 C ATOM 219 NE1 TRP A 26 98.333 7.882 5.346 1.00 0.00 N ATOM 220 CE2 TRP A 26 98.460 9.182 4.933 1.00 0.00 C ATOM 221 CE3 TRP A 26 97.071 10.896 3.951 1.00 0.00 C ATOM 222 CZ2 TRP A 26 99.567 10.027 4.953 1.00 0.00 C ATOM 223 CZ3 TRP A 26 98.170 11.734 3.971 1.00 0.00 C ATOM 224 CH2 TRP A 26 99.404 11.296 4.468 1.00 0.00 C ATOM 0 H TRP A 26 92.623 7.744 3.171 1.00 0.00 H new ATOM 0 HA TRP A 26 95.146 8.777 2.090 1.00 0.00 H new ATOM 0 HB2 TRP A 26 94.424 9.423 4.353 1.00 0.00 H new ATOM 0 HB3 TRP A 26 94.343 7.737 4.826 1.00 0.00 H new ATOM 0 HD1 TRP A 26 96.659 6.486 5.356 1.00 0.00 H new ATOM 0 HE1 TRP A 26 99.076 7.313 5.752 1.00 0.00 H new ATOM 0 HE3 TRP A 26 96.123 11.242 3.565 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 100.519 9.693 5.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 98.076 12.743 3.597 1.00 0.00 H new ATOM 0 HH2 TRP A 26 100.245 11.974 4.468 1.00 0.00 H new ATOM 235 N GLU A 27 94.369 5.652 2.539 1.00 0.00 N ATOM 236 CA GLU A 27 94.779 4.280 2.288 1.00 0.00 C ATOM 237 C GLU A 27 94.700 3.969 0.798 1.00 0.00 C ATOM 238 O GLU A 27 95.341 3.036 0.313 1.00 0.00 O ATOM 239 CB GLU A 27 93.904 3.305 3.078 1.00 0.00 C ATOM 240 CG GLU A 27 94.660 2.090 3.591 1.00 0.00 C ATOM 241 CD GLU A 27 94.249 1.700 4.998 1.00 0.00 C ATOM 242 OE1 GLU A 27 93.851 2.596 5.770 1.00 0.00 O ATOM 243 OE2 GLU A 27 94.327 0.497 5.326 1.00 0.00 O ATOM 0 H GLU A 27 93.384 5.760 2.781 1.00 0.00 H new ATOM 0 HA GLU A 27 95.812 4.163 2.617 1.00 0.00 H new ATOM 0 HB2 GLU A 27 93.461 3.831 3.924 1.00 0.00 H new ATOM 0 HB3 GLU A 27 93.083 2.971 2.444 1.00 0.00 H new ATOM 0 HG2 GLU A 27 94.487 1.249 2.920 1.00 0.00 H new ATOM 0 HG3 GLU A 27 95.730 2.298 3.573 1.00 0.00 H new ATOM 250 N SER A 28 93.918 4.765 0.075 1.00 0.00 N ATOM 251 CA SER A 28 93.763 4.584 -1.360 1.00 0.00 C ATOM 252 C SER A 28 94.939 5.200 -2.095 1.00 0.00 C ATOM 253 O SER A 28 95.516 4.591 -2.995 1.00 0.00 O ATOM 254 CB SER A 28 92.460 5.220 -1.832 1.00 0.00 C ATOM 255 OG SER A 28 91.997 4.619 -3.030 1.00 0.00 O ATOM 0 H SER A 28 93.382 5.542 0.462 1.00 0.00 H new ATOM 0 HA SER A 28 93.733 3.516 -1.577 1.00 0.00 H new ATOM 0 HB2 SER A 28 91.702 5.119 -1.056 1.00 0.00 H new ATOM 0 HB3 SER A 28 92.611 6.287 -1.993 1.00 0.00 H new ATOM 0 HG SER A 28 91.160 5.046 -3.308 1.00 0.00 H new ATOM 261 N ALA A 29 95.297 6.410 -1.693 1.00 0.00 N ATOM 262 CA ALA A 29 96.421 7.110 -2.302 1.00 0.00 C ATOM 263 C ALA A 29 97.664 6.228 -2.291 1.00 0.00 C ATOM 264 O ALA A 29 98.544 6.364 -3.141 1.00 0.00 O ATOM 265 CB ALA A 29 96.688 8.420 -1.576 1.00 0.00 C ATOM 0 H ALA A 29 94.828 6.928 -0.950 1.00 0.00 H new ATOM 0 HA ALA A 29 96.169 7.337 -3.338 1.00 0.00 H new ATOM 0 HB1 ALA A 29 97.530 8.930 -2.043 1.00 0.00 H new ATOM 0 HB2 ALA A 29 95.803 9.054 -1.632 1.00 0.00 H new ATOM 0 HB3 ALA A 29 96.922 8.216 -0.531 1.00 0.00 H new ATOM 271 N LYS A 30 97.720 5.315 -1.325 1.00 0.00 N ATOM 272 CA LYS A 30 98.842 4.398 -1.204 1.00 0.00 C ATOM 273 C LYS A 30 98.556 3.098 -1.950 1.00 0.00 C ATOM 274 O LYS A 30 99.477 2.417 -2.402 1.00 0.00 O ATOM 275 CB LYS A 30 99.133 4.104 0.269 1.00 0.00 C ATOM 276 CG LYS A 30 99.823 5.248 0.993 1.00 0.00 C ATOM 277 CD LYS A 30 101.332 5.069 1.007 1.00 0.00 C ATOM 278 CE LYS A 30 102.013 6.141 1.842 1.00 0.00 C ATOM 279 NZ LYS A 30 103.477 6.207 1.576 1.00 0.00 N ATOM 0 H LYS A 30 96.998 5.193 -0.615 1.00 0.00 H new ATOM 0 HA LYS A 30 99.718 4.869 -1.649 1.00 0.00 H new ATOM 0 HB2 LYS A 30 98.196 3.876 0.777 1.00 0.00 H new ATOM 0 HB3 LYS A 30 99.757 3.213 0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 30 99.572 6.191 0.508 1.00 0.00 H new ATOM 0 HG3 LYS A 30 99.453 5.308 2.017 1.00 0.00 H new ATOM 0 HD2 LYS A 30 101.579 4.085 1.405 1.00 0.00 H new ATOM 0 HD3 LYS A 30 101.713 5.105 -0.014 1.00 0.00 H new ATOM 0 HE2 LYS A 30 101.561 7.110 1.628 1.00 0.00 H new ATOM 0 HE3 LYS A 30 101.845 5.938 2.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 103.904 6.950 2.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 103.913 5.291 1.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 103.638 6.426 0.572 1.00 0.00 H new ATOM 293 N THR A 31 97.274 2.758 -2.081 1.00 0.00 N ATOM 294 CA THR A 31 96.882 1.540 -2.780 1.00 0.00 C ATOM 295 C THR A 31 96.926 1.745 -4.292 1.00 0.00 C ATOM 296 O THR A 31 97.110 0.794 -5.052 1.00 0.00 O ATOM 297 CB THR A 31 95.483 1.090 -2.332 1.00 0.00 C ATOM 298 OG1 THR A 31 95.363 -0.319 -2.411 1.00 0.00 O ATOM 299 CG2 THR A 31 94.351 1.688 -3.144 1.00 0.00 C ATOM 0 H THR A 31 96.496 3.306 -1.714 1.00 0.00 H new ATOM 0 HA THR A 31 97.593 0.754 -2.525 1.00 0.00 H new ATOM 0 HB THR A 31 95.391 1.447 -1.306 1.00 0.00 H new ATOM 0 HG1 THR A 31 94.466 -0.588 -2.121 1.00 0.00 H new ATOM 0 HG21 THR A 31 93.397 1.321 -2.765 1.00 0.00 H new ATOM 0 HG22 THR A 31 94.379 2.775 -3.063 1.00 0.00 H new ATOM 0 HG23 THR A 31 94.461 1.399 -4.189 1.00 0.00 H new ATOM 307 N ALA A 32 96.762 2.994 -4.724 1.00 0.00 N ATOM 308 CA ALA A 32 96.790 3.317 -6.147 1.00 0.00 C ATOM 309 C ALA A 32 98.129 3.922 -6.557 1.00 0.00 C ATOM 310 O ALA A 32 98.294 4.368 -7.692 1.00 0.00 O ATOM 311 CB ALA A 32 95.650 4.264 -6.495 1.00 0.00 C ATOM 0 H ALA A 32 96.609 3.795 -4.111 1.00 0.00 H new ATOM 0 HA ALA A 32 96.662 2.388 -6.703 1.00 0.00 H new ATOM 0 HB1 ALA A 32 95.682 4.497 -7.559 1.00 0.00 H new ATOM 0 HB2 ALA A 32 94.698 3.790 -6.256 1.00 0.00 H new ATOM 0 HB3 ALA A 32 95.752 5.184 -5.919 1.00 0.00 H new ATOM 317 N ALA A 33 99.086 3.929 -5.634 1.00 0.00 N ATOM 318 CA ALA A 33 100.409 4.468 -5.916 1.00 0.00 C ATOM 319 C ALA A 33 101.411 3.340 -6.109 1.00 0.00 C ATOM 320 O ALA A 33 102.302 3.422 -6.955 1.00 0.00 O ATOM 321 CB ALA A 33 100.856 5.397 -4.796 1.00 0.00 C ATOM 0 H ALA A 33 98.969 3.568 -4.687 1.00 0.00 H new ATOM 0 HA ALA A 33 100.359 5.045 -6.839 1.00 0.00 H new ATOM 0 HB1 ALA A 33 101.847 5.791 -5.023 1.00 0.00 H new ATOM 0 HB2 ALA A 33 100.150 6.222 -4.704 1.00 0.00 H new ATOM 0 HB3 ALA A 33 100.892 4.844 -3.857 1.00 0.00 H new ATOM 327 N GLN A 34 101.247 2.278 -5.328 1.00 0.00 N ATOM 328 CA GLN A 34 102.126 1.121 -5.421 1.00 0.00 C ATOM 329 C GLN A 34 101.814 0.312 -6.676 1.00 0.00 C ATOM 330 O GLN A 34 102.643 -0.466 -7.147 1.00 0.00 O ATOM 331 CB GLN A 34 101.981 0.240 -4.179 1.00 0.00 C ATOM 332 CG GLN A 34 103.284 -0.407 -3.736 1.00 0.00 C ATOM 333 CD GLN A 34 103.915 0.303 -2.555 1.00 0.00 C ATOM 334 OE1 GLN A 34 104.188 -0.310 -1.522 1.00 0.00 O ATOM 335 NE2 GLN A 34 104.151 1.601 -2.701 1.00 0.00 N ATOM 0 H GLN A 34 100.513 2.196 -4.624 1.00 0.00 H new ATOM 0 HA GLN A 34 103.155 1.476 -5.481 1.00 0.00 H new ATOM 0 HB2 GLN A 34 101.588 0.843 -3.360 1.00 0.00 H new ATOM 0 HB3 GLN A 34 101.248 -0.541 -4.381 1.00 0.00 H new ATOM 0 HG2 GLN A 34 103.097 -1.448 -3.472 1.00 0.00 H new ATOM 0 HG3 GLN A 34 103.986 -0.411 -4.570 1.00 0.00 H new ATOM 0 HE21 GLN A 34 103.909 2.068 -3.575 1.00 0.00 H new ATOM 0 HE22 GLN A 34 104.575 2.131 -1.940 1.00 0.00 H new ATOM 344 N ASN A 35 100.613 0.507 -7.216 1.00 0.00 N ATOM 345 CA ASN A 35 100.190 -0.195 -8.418 1.00 0.00 C ATOM 346 C ASN A 35 100.866 0.395 -9.648 1.00 0.00 C ATOM 347 O ASN A 35 101.565 -0.303 -10.383 1.00 0.00 O ATOM 348 CB ASN A 35 98.674 -0.099 -8.568 1.00 0.00 C ATOM 349 CG ASN A 35 98.084 -1.294 -9.290 1.00 0.00 C ATOM 350 OD1 ASN A 35 97.338 -2.080 -8.705 1.00 0.00 O ATOM 351 ND2 ASN A 35 98.417 -1.438 -10.567 1.00 0.00 N ATOM 0 H ASN A 35 99.916 1.148 -6.836 1.00 0.00 H new ATOM 0 HA ASN A 35 100.480 -1.242 -8.328 1.00 0.00 H new ATOM 0 HB2 ASN A 35 98.219 -0.014 -7.581 1.00 0.00 H new ATOM 0 HB3 ASN A 35 98.423 0.811 -9.113 1.00 0.00 H new ATOM 0 HD21 ASN A 35 98.051 -2.224 -11.104 1.00 0.00 H new ATOM 0 HD22 ASN A 35 99.038 -0.762 -11.011 1.00 0.00 H new ATOM 835 N ILE A 66 116.254 2.986 0.444 1.00 0.00 N ATOM 836 CA ILE A 66 116.709 3.555 1.707 1.00 0.00 C ATOM 837 C ILE A 66 117.141 5.011 1.537 1.00 0.00 C ATOM 838 O ILE A 66 117.331 5.724 2.522 1.00 0.00 O ATOM 839 CB ILE A 66 117.888 2.754 2.290 1.00 0.00 C ATOM 840 CG1 ILE A 66 117.641 1.252 2.143 1.00 0.00 C ATOM 841 CG2 ILE A 66 118.109 3.119 3.751 1.00 0.00 C ATOM 842 CD1 ILE A 66 116.382 0.775 2.833 1.00 0.00 C ATOM 0 HA ILE A 66 115.864 3.506 2.394 1.00 0.00 H new ATOM 0 HB ILE A 66 118.788 3.010 1.731 1.00 0.00 H new ATOM 0 HG12 ILE A 66 117.581 1.004 1.083 1.00 0.00 H new ATOM 0 HG13 ILE A 66 118.495 0.710 2.549 1.00 0.00 H new ATOM 0 HG21 ILE A 66 118.946 2.544 4.147 1.00 0.00 H new ATOM 0 HG22 ILE A 66 118.330 4.183 3.831 1.00 0.00 H new ATOM 0 HG23 ILE A 66 117.209 2.892 4.323 1.00 0.00 H new ATOM 0 HD11 ILE A 66 116.272 -0.299 2.686 1.00 0.00 H new ATOM 0 HD12 ILE A 66 116.447 0.991 3.899 1.00 0.00 H new ATOM 0 HD13 ILE A 66 115.519 1.289 2.411 1.00 0.00 H new ATOM 854 N PHE A 67 117.297 5.447 0.286 1.00 0.00 N ATOM 855 CA PHE A 67 117.708 6.820 -0.006 1.00 0.00 C ATOM 856 C PHE A 67 116.974 7.818 0.887 1.00 0.00 C ATOM 857 O PHE A 67 117.510 8.870 1.233 1.00 0.00 O ATOM 858 CB PHE A 67 117.451 7.147 -1.479 1.00 0.00 C ATOM 859 CG PHE A 67 118.699 7.170 -2.316 1.00 0.00 C ATOM 860 CD1 PHE A 67 119.644 6.163 -2.200 1.00 0.00 C ATOM 861 CD2 PHE A 67 118.926 8.198 -3.216 1.00 0.00 C ATOM 862 CE1 PHE A 67 120.793 6.181 -2.968 1.00 0.00 C ATOM 863 CE2 PHE A 67 120.073 8.221 -3.987 1.00 0.00 C ATOM 864 CZ PHE A 67 121.008 7.212 -3.863 1.00 0.00 C ATOM 0 H PHE A 67 117.145 4.869 -0.541 1.00 0.00 H new ATOM 0 HA PHE A 67 118.776 6.902 0.198 1.00 0.00 H new ATOM 0 HB2 PHE A 67 116.761 6.411 -1.891 1.00 0.00 H new ATOM 0 HB3 PHE A 67 116.960 8.118 -1.547 1.00 0.00 H new ATOM 0 HD1 PHE A 67 119.481 5.355 -1.502 1.00 0.00 H new ATOM 0 HD2 PHE A 67 118.199 8.990 -3.316 1.00 0.00 H new ATOM 0 HE1 PHE A 67 121.522 5.390 -2.869 1.00 0.00 H new ATOM 0 HE2 PHE A 67 120.238 9.028 -4.686 1.00 0.00 H new ATOM 0 HZ PHE A 67 121.905 7.229 -4.464 1.00 0.00 H new ATOM 874 N THR A 68 115.746 7.474 1.260 1.00 0.00 N ATOM 875 CA THR A 68 114.939 8.332 2.119 1.00 0.00 C ATOM 876 C THR A 68 114.838 7.751 3.527 1.00 0.00 C ATOM 877 O THR A 68 114.601 8.478 4.491 1.00 0.00 O ATOM 878 CB THR A 68 113.541 8.516 1.527 1.00 0.00 C ATOM 879 OG1 THR A 68 113.611 8.698 0.124 1.00 0.00 O ATOM 880 CG2 THR A 68 112.797 9.700 2.107 1.00 0.00 C ATOM 0 H THR A 68 115.288 6.607 0.981 1.00 0.00 H new ATOM 0 HA THR A 68 115.428 9.304 2.181 1.00 0.00 H new ATOM 0 HB THR A 68 112.997 7.606 1.781 1.00 0.00 H new ATOM 0 HG1 THR A 68 112.707 8.812 -0.237 1.00 0.00 H new ATOM 0 HG21 THR A 68 111.813 9.774 1.644 1.00 0.00 H new ATOM 0 HG22 THR A 68 112.683 9.567 3.183 1.00 0.00 H new ATOM 0 HG23 THR A 68 113.359 10.614 1.912 1.00 0.00 H new ATOM 888 N ASP A 69 115.021 6.438 3.640 1.00 0.00 N ATOM 889 CA ASP A 69 114.954 5.770 4.933 1.00 0.00 C ATOM 890 C ASP A 69 116.200 6.072 5.756 1.00 0.00 C ATOM 891 O ASP A 69 116.131 6.224 6.976 1.00 0.00 O ATOM 892 CB ASP A 69 114.799 4.259 4.748 1.00 0.00 C ATOM 893 CG ASP A 69 113.685 3.904 3.781 1.00 0.00 C ATOM 894 OD1 ASP A 69 112.935 4.818 3.377 1.00 0.00 O ATOM 895 OD2 ASP A 69 113.562 2.712 3.430 1.00 0.00 O ATOM 0 H ASP A 69 115.216 5.819 2.853 1.00 0.00 H new ATOM 0 HA ASP A 69 114.083 6.148 5.468 1.00 0.00 H new ATOM 0 HB2 ASP A 69 115.738 3.842 4.384 1.00 0.00 H new ATOM 0 HB3 ASP A 69 114.598 3.796 5.714 1.00 0.00 H new ATOM 900 N GLN A 70 117.340 6.162 5.079 1.00 0.00 N ATOM 901 CA GLN A 70 118.603 6.454 5.745 1.00 0.00 C ATOM 902 C GLN A 70 118.612 7.880 6.283 1.00 0.00 C ATOM 903 O GLN A 70 119.254 8.170 7.292 1.00 0.00 O ATOM 904 CB GLN A 70 119.773 6.251 4.781 1.00 0.00 C ATOM 905 CG GLN A 70 119.698 7.126 3.540 1.00 0.00 C ATOM 906 CD GLN A 70 121.016 7.809 3.227 1.00 0.00 C ATOM 907 OE1 GLN A 70 121.448 8.710 3.947 1.00 0.00 O ATOM 908 NE2 GLN A 70 121.663 7.381 2.149 1.00 0.00 N ATOM 0 H GLN A 70 117.415 6.037 4.069 1.00 0.00 H new ATOM 0 HA GLN A 70 118.712 5.766 6.583 1.00 0.00 H new ATOM 0 HB2 GLN A 70 120.706 6.459 5.306 1.00 0.00 H new ATOM 0 HB3 GLN A 70 119.805 5.205 4.476 1.00 0.00 H new ATOM 0 HG2 GLN A 70 119.398 6.516 2.688 1.00 0.00 H new ATOM 0 HG3 GLN A 70 118.925 7.882 3.679 1.00 0.00 H new ATOM 0 HE21 GLN A 70 121.268 6.632 1.581 1.00 0.00 H new ATOM 0 HE22 GLN A 70 122.555 7.802 1.889 1.00 0.00 H new ATOM 917 N VAL A 71 117.892 8.769 5.602 1.00 0.00 N ATOM 918 CA VAL A 71 117.814 10.163 6.011 1.00 0.00 C ATOM 919 C VAL A 71 116.686 10.371 7.017 1.00 0.00 C ATOM 920 O VAL A 71 116.832 11.120 7.983 1.00 0.00 O ATOM 921 CB VAL A 71 117.588 11.079 4.794 1.00 0.00 C ATOM 922 CG1 VAL A 71 117.451 12.533 5.224 1.00 0.00 C ATOM 923 CG2 VAL A 71 118.720 10.919 3.791 1.00 0.00 C ATOM 0 H VAL A 71 117.355 8.545 4.764 1.00 0.00 H new ATOM 0 HA VAL A 71 118.763 10.422 6.481 1.00 0.00 H new ATOM 0 HB VAL A 71 116.656 10.782 4.313 1.00 0.00 H new ATOM 0 HG11 VAL A 71 117.292 13.159 4.346 1.00 0.00 H new ATOM 0 HG12 VAL A 71 116.602 12.634 5.900 1.00 0.00 H new ATOM 0 HG13 VAL A 71 118.361 12.849 5.735 1.00 0.00 H new ATOM 0 HG21 VAL A 71 118.545 11.573 2.937 1.00 0.00 H new ATOM 0 HG22 VAL A 71 119.665 11.185 4.264 1.00 0.00 H new ATOM 0 HG23 VAL A 71 118.762 9.884 3.452 1.00 0.00 H new ATOM 933 N LEU A 72 115.562 9.701 6.784 1.00 0.00 N ATOM 934 CA LEU A 72 114.409 9.810 7.669 1.00 0.00 C ATOM 935 C LEU A 72 114.762 9.354 9.080 1.00 0.00 C ATOM 936 O LEU A 72 114.175 9.817 10.058 1.00 0.00 O ATOM 937 CB LEU A 72 113.244 8.978 7.129 1.00 0.00 C ATOM 938 CG LEU A 72 111.891 9.255 7.785 1.00 0.00 C ATOM 939 CD1 LEU A 72 111.199 10.427 7.106 1.00 0.00 C ATOM 940 CD2 LEU A 72 111.012 8.015 7.736 1.00 0.00 C ATOM 0 H LEU A 72 115.426 9.077 5.989 1.00 0.00 H new ATOM 0 HA LEU A 72 114.111 10.858 7.708 1.00 0.00 H new ATOM 0 HB2 LEU A 72 113.155 9.158 6.058 1.00 0.00 H new ATOM 0 HB3 LEU A 72 113.482 7.922 7.256 1.00 0.00 H new ATOM 0 HG LEU A 72 112.061 9.515 8.830 1.00 0.00 H new ATOM 0 HD11 LEU A 72 110.238 10.610 7.586 1.00 0.00 H new ATOM 0 HD12 LEU A 72 111.822 11.317 7.192 1.00 0.00 H new ATOM 0 HD13 LEU A 72 111.040 10.195 6.053 1.00 0.00 H new ATOM 0 HD21 LEU A 72 110.053 8.230 8.207 1.00 0.00 H new ATOM 0 HD22 LEU A 72 110.849 7.725 6.698 1.00 0.00 H new ATOM 0 HD23 LEU A 72 111.503 7.200 8.268 1.00 0.00 H new ATOM 952 N SER A 73 115.729 8.446 9.179 1.00 0.00 N ATOM 953 CA SER A 73 116.163 7.930 10.471 1.00 0.00 C ATOM 954 C SER A 73 117.077 8.927 11.177 1.00 0.00 C ATOM 955 O SER A 73 117.207 8.905 12.400 1.00 0.00 O ATOM 956 CB SER A 73 116.888 6.595 10.294 1.00 0.00 C ATOM 957 OG SER A 73 116.063 5.649 9.635 1.00 0.00 O ATOM 0 H SER A 73 116.226 8.053 8.379 1.00 0.00 H new ATOM 0 HA SER A 73 115.277 7.776 11.087 1.00 0.00 H new ATOM 0 HB2 SER A 73 117.802 6.747 9.720 1.00 0.00 H new ATOM 0 HB3 SER A 73 117.185 6.207 11.268 1.00 0.00 H new ATOM 0 HG SER A 73 116.139 5.768 8.665 1.00 0.00 H new ATOM 963 N VAL A 74 117.706 9.803 10.398 1.00 0.00 N ATOM 964 CA VAL A 74 118.603 10.809 10.953 1.00 0.00 C ATOM 965 C VAL A 74 117.870 11.692 11.956 1.00 0.00 C ATOM 966 O VAL A 74 118.459 12.167 12.927 1.00 0.00 O ATOM 967 CB VAL A 74 119.214 11.685 9.844 1.00 0.00 C ATOM 968 CG1 VAL A 74 120.105 12.770 10.435 1.00 0.00 C ATOM 969 CG2 VAL A 74 119.993 10.825 8.863 1.00 0.00 C ATOM 0 H VAL A 74 117.611 9.836 9.383 1.00 0.00 H new ATOM 0 HA VAL A 74 119.409 10.281 11.463 1.00 0.00 H new ATOM 0 HB VAL A 74 118.401 12.175 9.308 1.00 0.00 H new ATOM 0 HG11 VAL A 74 120.524 13.375 9.631 1.00 0.00 H new ATOM 0 HG12 VAL A 74 119.515 13.405 11.097 1.00 0.00 H new ATOM 0 HG13 VAL A 74 120.914 12.308 11.001 1.00 0.00 H new ATOM 0 HG21 VAL A 74 120.420 11.457 8.084 1.00 0.00 H new ATOM 0 HG22 VAL A 74 120.795 10.307 9.390 1.00 0.00 H new ATOM 0 HG23 VAL A 74 119.324 10.093 8.410 1.00 0.00 H new