USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 256 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 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 39:sc= 0.679 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0945 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -104:sc= -0.491 (180deg=-2.09!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.211 X(o=0.21,f=-0.0098) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 8.897 -11.958 -5.125 1.00 21.20 N ATOM 2 CA SER A 1 7.562 -12.471 -5.411 1.00 64.11 C ATOM 3 C SER A 1 6.491 -11.530 -4.869 1.00 51.22 C ATOM 4 O SER A 1 5.606 -11.090 -5.604 1.00 25.21 O ATOM 5 CB SER A 1 7.388 -13.865 -4.804 1.00 55.50 C ATOM 6 OG SER A 1 6.706 -14.728 -5.697 1.00 70.13 O ATOM 0 H1 SER A 1 9.610 -12.615 -5.503 1.00 21.20 H new ATOM 0 H2 SER A 1 9.014 -11.026 -5.571 1.00 21.20 H new ATOM 0 H3 SER A 1 9.021 -11.867 -4.096 1.00 21.20 H new ATOM 0 HA SER A 1 7.449 -12.537 -6.493 1.00 64.11 H new ATOM 0 HB2 SER A 1 8.365 -14.284 -4.562 1.00 55.50 H new ATOM 0 HB3 SER A 1 6.833 -13.791 -3.869 1.00 55.50 H new ATOM 0 HG SER A 1 6.609 -15.613 -5.287 1.00 70.13 H new ATOM 12 N TRP A 2 6.578 -11.225 -3.579 1.00 73.55 N ATOM 13 CA TRP A 2 5.616 -10.336 -2.938 1.00 31.32 C ATOM 14 C TRP A 2 5.615 -8.964 -3.603 1.00 30.30 C ATOM 15 O TRP A 2 4.586 -8.289 -3.655 1.00 71.43 O ATOM 16 CB TRP A 2 5.936 -10.195 -1.449 1.00 13.42 C ATOM 17 CG TRP A 2 5.879 -11.493 -0.703 1.00 24.50 C ATOM 18 CD1 TRP A 2 4.948 -12.482 -0.848 1.00 1.13 C ATOM 19 CD2 TRP A 2 6.791 -11.943 0.305 1.00 64.21 C ATOM 20 NE1 TRP A 2 5.226 -13.519 0.010 1.00 43.03 N ATOM 21 CE2 TRP A 2 6.352 -13.213 0.727 1.00 25.40 C ATOM 22 CE3 TRP A 2 7.937 -11.398 0.890 1.00 10.33 C ATOM 23 CZ2 TRP A 2 7.019 -13.943 1.708 1.00 63.15 C ATOM 24 CZ3 TRP A 2 8.597 -12.123 1.864 1.00 45.04 C ATOM 25 CH2 TRP A 2 8.138 -13.385 2.264 1.00 40.22 C ATOM 0 H TRP A 2 7.304 -11.580 -2.957 1.00 73.55 H new ATOM 0 HA TRP A 2 4.624 -10.773 -3.050 1.00 31.32 H new ATOM 0 HB2 TRP A 2 6.931 -9.764 -1.338 1.00 13.42 H new ATOM 0 HB3 TRP A 2 5.233 -9.494 -0.999 1.00 13.42 H new ATOM 0 HD1 TRP A 2 4.116 -12.453 -1.536 1.00 1.13 H new ATOM 0 HE1 TRP A 2 4.682 -14.377 0.098 1.00 43.03 H new ATOM 0 HE3 TRP A 2 8.301 -10.427 0.586 1.00 10.33 H new ATOM 0 HZ2 TRP A 2 6.666 -14.915 2.019 1.00 63.15 H new ATOM 0 HZ3 TRP A 2 9.482 -11.710 2.325 1.00 45.04 H new ATOM 0 HH2 TRP A 2 8.678 -13.928 3.026 1.00 40.22 H new ATOM 36 N LEU A 3 6.773 -8.557 -4.110 1.00 41.13 N ATOM 37 CA LEU A 3 6.906 -7.264 -4.773 1.00 74.11 C ATOM 38 C LEU A 3 6.534 -6.127 -3.827 1.00 54.34 C ATOM 39 O LEU A 3 6.141 -6.360 -2.684 1.00 50.33 O ATOM 40 CB LEU A 3 6.021 -7.215 -6.020 1.00 63.44 C ATOM 41 CG LEU A 3 6.747 -7.002 -7.350 1.00 34.45 C ATOM 42 CD1 LEU A 3 7.538 -8.244 -7.730 1.00 44.35 C ATOM 43 CD2 LEU A 3 5.755 -6.642 -8.446 1.00 62.54 C ATOM 0 H LEU A 3 7.634 -9.103 -4.075 1.00 41.13 H new ATOM 0 HA LEU A 3 7.948 -7.140 -5.069 1.00 74.11 H new ATOM 0 HB2 LEU A 3 5.460 -8.148 -6.080 1.00 63.44 H new ATOM 0 HB3 LEU A 3 5.293 -6.413 -5.894 1.00 63.44 H new ATOM 0 HG LEU A 3 7.445 -6.173 -7.234 1.00 34.45 H new ATOM 0 HD11 LEU A 3 8.048 -8.075 -8.678 1.00 44.35 H new ATOM 0 HD12 LEU A 3 8.274 -8.458 -6.955 1.00 44.35 H new ATOM 0 HD13 LEU A 3 6.859 -9.091 -7.829 1.00 44.35 H new ATOM 0 HD21 LEU A 3 6.288 -6.494 -9.385 1.00 62.54 H new ATOM 0 HD22 LEU A 3 5.032 -7.450 -8.562 1.00 62.54 H new ATOM 0 HD23 LEU A 3 5.233 -5.724 -8.177 1.00 62.54 H new ATOM 55 N SER A 4 6.658 -4.896 -4.313 1.00 1.40 N ATOM 56 CA SER A 4 6.337 -3.721 -3.511 1.00 34.35 C ATOM 57 C SER A 4 6.155 -2.492 -4.395 1.00 55.24 C ATOM 58 O SER A 4 7.041 -1.642 -4.488 1.00 74.02 O ATOM 59 CB SER A 4 7.438 -3.464 -2.481 1.00 3.23 C ATOM 60 OG SER A 4 7.156 -4.121 -1.257 1.00 42.51 O ATOM 0 H SER A 4 6.979 -4.686 -5.258 1.00 1.40 H new ATOM 0 HA SER A 4 5.399 -3.913 -2.990 1.00 34.35 H new ATOM 0 HB2 SER A 4 8.394 -3.812 -2.872 1.00 3.23 H new ATOM 0 HB3 SER A 4 7.535 -2.392 -2.308 1.00 3.23 H new ATOM 0 HG SER A 4 6.760 -4.998 -1.440 1.00 42.51 H new ATOM 66 N LYS A 5 4.999 -2.404 -5.045 1.00 33.12 N ATOM 67 CA LYS A 5 4.697 -1.279 -5.922 1.00 71.32 C ATOM 68 C LYS A 5 5.941 -0.834 -6.684 1.00 23.13 C ATOM 69 O LYS A 5 6.209 0.361 -6.813 1.00 21.02 O ATOM 70 CB LYS A 5 4.137 -0.109 -5.111 1.00 13.03 C ATOM 71 CG LYS A 5 5.142 0.500 -4.148 1.00 54.13 C ATOM 72 CD LYS A 5 5.067 -0.152 -2.778 1.00 13.53 C ATOM 73 CE LYS A 5 4.660 0.849 -1.706 1.00 63.24 C ATOM 74 NZ LYS A 5 5.839 1.377 -0.965 1.00 32.54 N ATOM 0 H LYS A 5 4.255 -3.099 -4.981 1.00 33.12 H new ATOM 0 HA LYS A 5 3.947 -1.604 -6.643 1.00 71.32 H new ATOM 0 HB2 LYS A 5 3.789 0.664 -5.797 1.00 13.03 H new ATOM 0 HB3 LYS A 5 3.268 -0.451 -4.548 1.00 13.03 H new ATOM 0 HG2 LYS A 5 6.148 0.387 -4.551 1.00 54.13 H new ATOM 0 HG3 LYS A 5 4.955 1.570 -4.054 1.00 54.13 H new ATOM 0 HD2 LYS A 5 4.349 -0.972 -2.803 1.00 13.53 H new ATOM 0 HD3 LYS A 5 6.036 -0.584 -2.526 1.00 13.53 H new ATOM 0 HE2 LYS A 5 4.121 1.676 -2.167 1.00 63.24 H new ATOM 0 HE3 LYS A 5 3.974 0.372 -1.006 1.00 63.24 H new ATOM 0 HZ1 LYS A 5 5.521 2.055 -0.244 1.00 32.54 H new ATOM 0 HZ2 LYS A 5 6.340 0.591 -0.504 1.00 32.54 H new ATOM 0 HZ3 LYS A 5 6.481 1.854 -1.629 1.00 32.54 H new ATOM 88 N THR A 6 6.699 -1.803 -7.188 1.00 41.03 N ATOM 89 CA THR A 6 7.915 -1.511 -7.937 1.00 53.23 C ATOM 90 C THR A 6 7.602 -0.733 -9.210 1.00 45.25 C ATOM 91 O THR A 6 8.261 0.260 -9.520 1.00 14.05 O ATOM 92 CB THR A 6 8.669 -2.801 -8.310 1.00 31.32 C ATOM 93 OG1 THR A 6 7.747 -3.890 -8.430 1.00 31.21 O ATOM 94 CG2 THR A 6 9.721 -3.134 -7.263 1.00 23.30 C ATOM 0 H THR A 6 6.492 -2.797 -7.091 1.00 41.03 H new ATOM 0 HA THR A 6 8.547 -0.904 -7.289 1.00 53.23 H new ATOM 0 HB THR A 6 9.168 -2.641 -9.266 1.00 31.32 H new ATOM 0 HG1 THR A 6 8.234 -4.706 -8.669 1.00 31.21 H new ATOM 0 HG21 THR A 6 10.241 -4.049 -7.548 1.00 23.30 H new ATOM 0 HG22 THR A 6 10.438 -2.316 -7.194 1.00 23.30 H new ATOM 0 HG23 THR A 6 9.239 -3.276 -6.296 1.00 23.30 H new ATOM 102 N ALA A 7 6.594 -1.190 -9.945 1.00 51.14 N ATOM 103 CA ALA A 7 6.193 -0.535 -11.184 1.00 52.50 C ATOM 104 C ALA A 7 7.329 -0.539 -12.201 1.00 24.43 C ATOM 105 O ALA A 7 7.339 0.255 -13.141 1.00 51.30 O ATOM 106 CB ALA A 7 5.739 0.890 -10.904 1.00 53.41 C ATOM 0 H ALA A 7 6.040 -2.012 -9.704 1.00 51.14 H new ATOM 0 HA ALA A 7 5.359 -1.095 -11.608 1.00 52.50 H new ATOM 0 HB1 ALA A 7 5.442 1.367 -11.838 1.00 53.41 H new ATOM 0 HB2 ALA A 7 4.891 0.874 -10.219 1.00 53.41 H new ATOM 0 HB3 ALA A 7 6.558 1.451 -10.454 1.00 53.41 H new ATOM 112 N LYS A 8 8.287 -1.439 -12.006 1.00 23.32 N ATOM 113 CA LYS A 8 9.429 -1.549 -12.906 1.00 4.13 C ATOM 114 C LYS A 8 8.970 -1.733 -14.348 1.00 73.43 C ATOM 115 O LYS A 8 9.692 -1.401 -15.288 1.00 52.25 O ATOM 116 CB LYS A 8 10.322 -2.720 -12.490 1.00 30.32 C ATOM 117 CG LYS A 8 11.164 -2.436 -11.258 1.00 33.32 C ATOM 118 CD LYS A 8 12.448 -1.707 -11.616 1.00 32.13 C ATOM 119 CE LYS A 8 13.648 -2.307 -10.899 1.00 13.24 C ATOM 120 NZ LYS A 8 14.921 -1.650 -11.303 1.00 42.53 N ATOM 0 H LYS A 8 8.295 -2.103 -11.232 1.00 23.32 H new ATOM 0 HA LYS A 8 10.001 -0.623 -12.841 1.00 4.13 H new ATOM 0 HB2 LYS A 8 9.697 -3.592 -12.299 1.00 30.32 H new ATOM 0 HB3 LYS A 8 10.982 -2.975 -13.319 1.00 30.32 H new ATOM 0 HG2 LYS A 8 10.588 -1.836 -10.553 1.00 33.32 H new ATOM 0 HG3 LYS A 8 11.404 -3.373 -10.757 1.00 33.32 H new ATOM 0 HD2 LYS A 8 12.606 -1.754 -12.693 1.00 32.13 H new ATOM 0 HD3 LYS A 8 12.355 -0.653 -11.353 1.00 32.13 H new ATOM 0 HE2 LYS A 8 13.514 -2.208 -9.822 1.00 13.24 H new ATOM 0 HE3 LYS A 8 13.705 -3.374 -11.116 1.00 13.24 H new ATOM 0 HZ1 LYS A 8 15.715 -2.087 -10.792 1.00 42.53 H new ATOM 0 HZ2 LYS A 8 15.062 -1.766 -12.327 1.00 42.53 H new ATOM 0 HZ3 LYS A 8 14.877 -0.637 -11.072 1.00 42.53 H new ATOM 134 N LYS A 9 7.763 -2.264 -14.517 1.00 24.43 N ATOM 135 CA LYS A 9 7.205 -2.491 -15.845 1.00 2.24 C ATOM 136 C LYS A 9 5.808 -3.095 -15.751 1.00 73.15 C ATOM 137 O LYS A 9 5.459 -3.998 -16.513 1.00 54.01 O ATOM 138 CB LYS A 9 8.119 -3.414 -16.654 1.00 33.23 C ATOM 139 CG LYS A 9 8.534 -4.668 -15.904 1.00 23.11 C ATOM 140 CD LYS A 9 10.041 -4.733 -15.718 1.00 60.12 C ATOM 141 CE LYS A 9 10.509 -6.156 -15.452 1.00 11.42 C ATOM 142 NZ LYS A 9 11.985 -6.289 -15.592 1.00 24.33 N ATOM 0 H LYS A 9 7.152 -2.545 -13.750 1.00 24.43 H new ATOM 0 HA LYS A 9 7.132 -1.528 -16.351 1.00 2.24 H new ATOM 0 HB2 LYS A 9 7.609 -3.702 -17.573 1.00 33.23 H new ATOM 0 HB3 LYS A 9 9.013 -2.862 -16.945 1.00 33.23 H new ATOM 0 HG2 LYS A 9 8.045 -4.689 -14.930 1.00 23.11 H new ATOM 0 HG3 LYS A 9 8.195 -5.549 -16.450 1.00 23.11 H new ATOM 0 HD2 LYS A 9 10.536 -4.347 -16.609 1.00 60.12 H new ATOM 0 HD3 LYS A 9 10.334 -4.091 -14.887 1.00 60.12 H new ATOM 0 HE2 LYS A 9 10.211 -6.454 -14.447 1.00 11.42 H new ATOM 0 HE3 LYS A 9 10.016 -6.836 -16.146 1.00 11.42 H new ATOM 0 HZ1 LYS A 9 12.264 -7.273 -15.403 1.00 24.33 H new ATOM 0 HZ2 LYS A 9 12.267 -6.029 -16.559 1.00 24.33 H new ATOM 0 HZ3 LYS A 9 12.456 -5.659 -14.912 1.00 24.33 H new ATOM 156 N LEU A 10 5.011 -2.591 -14.815 1.00 65.02 N ATOM 157 CA LEU A 10 3.651 -3.080 -14.624 1.00 35.23 C ATOM 158 C LEU A 10 2.712 -1.942 -14.235 1.00 24.02 C ATOM 159 O LEU A 10 2.143 -1.940 -13.144 1.00 61.10 O ATOM 160 CB LEU A 10 3.625 -4.167 -13.548 1.00 70.50 C ATOM 161 CG LEU A 10 4.466 -3.897 -12.300 1.00 42.01 C ATOM 162 CD1 LEU A 10 3.599 -3.945 -11.051 1.00 45.14 C ATOM 163 CD2 LEU A 10 5.607 -4.899 -12.199 1.00 0.15 C ATOM 0 H LEU A 10 5.284 -1.844 -14.177 1.00 65.02 H new ATOM 0 HA LEU A 10 3.308 -3.503 -15.568 1.00 35.23 H new ATOM 0 HB2 LEU A 10 2.591 -4.319 -13.239 1.00 70.50 H new ATOM 0 HB3 LEU A 10 3.965 -5.101 -13.995 1.00 70.50 H new ATOM 0 HG LEU A 10 4.893 -2.898 -12.382 1.00 42.01 H new ATOM 0 HD11 LEU A 10 4.215 -3.751 -10.173 1.00 45.14 H new ATOM 0 HD12 LEU A 10 2.818 -3.188 -11.121 1.00 45.14 H new ATOM 0 HD13 LEU A 10 3.142 -4.931 -10.963 1.00 45.14 H new ATOM 0 HD21 LEU A 10 6.195 -4.692 -11.305 1.00 0.15 H new ATOM 0 HD22 LEU A 10 5.200 -5.909 -12.140 1.00 0.15 H new ATOM 0 HD23 LEU A 10 6.244 -4.815 -13.080 1.00 0.15 H new ATOM 175 N GLU A 11 2.556 -0.977 -15.136 1.00 35.22 N ATOM 176 CA GLU A 11 1.685 0.166 -14.886 1.00 71.35 C ATOM 177 C GLU A 11 1.687 1.121 -16.077 1.00 34.24 C ATOM 178 O GLU A 11 2.434 0.933 -17.035 1.00 42.13 O ATOM 179 CB GLU A 11 2.128 0.907 -13.623 1.00 62.42 C ATOM 180 CG GLU A 11 1.156 0.769 -12.464 1.00 33.21 C ATOM 181 CD GLU A 11 1.855 0.505 -11.144 1.00 53.43 C ATOM 182 OE1 GLU A 11 2.822 1.231 -10.831 1.00 21.30 O ATOM 183 OE2 GLU A 11 1.435 -0.425 -10.425 1.00 62.34 O ATOM 0 H GLU A 11 3.020 -0.964 -16.044 1.00 35.22 H new ATOM 0 HA GLU A 11 0.671 -0.207 -14.742 1.00 71.35 H new ATOM 0 HB2 GLU A 11 3.104 0.531 -13.315 1.00 62.42 H new ATOM 0 HB3 GLU A 11 2.253 1.964 -13.857 1.00 62.42 H new ATOM 0 HG2 GLU A 11 0.564 1.680 -12.381 1.00 33.21 H new ATOM 0 HG3 GLU A 11 0.462 -0.045 -12.672 1.00 33.21 H new ATOM 190 N ASN A 12 0.843 2.145 -16.007 1.00 11.43 N ATOM 191 CA ASN A 12 0.746 3.130 -17.078 1.00 75.23 C ATOM 192 C ASN A 12 1.533 4.390 -16.732 1.00 53.14 C ATOM 193 O ASN A 12 2.595 4.646 -17.299 1.00 24.43 O ATOM 194 CB ASN A 12 -0.719 3.486 -17.341 1.00 32.25 C ATOM 195 CG ASN A 12 -1.536 2.286 -17.778 1.00 74.34 C ATOM 196 OD1 ASN A 12 -0.989 1.276 -18.221 1.00 62.02 O ATOM 197 ND2 ASN A 12 -2.855 2.391 -17.656 1.00 44.44 N ATOM 0 H ASN A 12 0.216 2.314 -15.220 1.00 11.43 H new ATOM 0 HA ASN A 12 1.174 2.692 -17.980 1.00 75.23 H new ATOM 0 HB2 ASN A 12 -1.155 3.909 -16.436 1.00 32.25 H new ATOM 0 HB3 ASN A 12 -0.770 4.257 -18.110 1.00 32.25 H new ATOM 0 HD21 ASN A 12 -3.456 1.616 -17.935 1.00 44.44 H new ATOM 0 HD22 ASN A 12 -3.266 3.247 -17.284 1.00 44.44 H new ATOM 204 N SER A 13 1.004 5.174 -15.798 1.00 53.05 N ATOM 205 CA SER A 13 1.655 6.410 -15.379 1.00 33.52 C ATOM 206 C SER A 13 1.909 6.406 -13.874 1.00 71.34 C ATOM 207 O SER A 13 2.476 7.351 -13.327 1.00 70.04 O ATOM 208 CB SER A 13 0.797 7.618 -15.759 1.00 71.35 C ATOM 209 OG SER A 13 0.039 7.357 -16.928 1.00 35.12 O ATOM 0 H SER A 13 0.127 4.975 -15.317 1.00 53.05 H new ATOM 0 HA SER A 13 2.614 6.479 -15.893 1.00 33.52 H new ATOM 0 HB2 SER A 13 0.128 7.866 -14.935 1.00 71.35 H new ATOM 0 HB3 SER A 13 1.436 8.485 -15.922 1.00 71.35 H new ATOM 0 HG SER A 13 -0.502 8.143 -17.149 1.00 35.12 H new ATOM 215 N ALA A 14 1.485 5.335 -13.212 1.00 34.32 N ATOM 216 CA ALA A 14 1.667 5.206 -11.771 1.00 63.44 C ATOM 217 C ALA A 14 3.138 5.006 -11.420 1.00 73.03 C ATOM 218 O ALA A 14 3.546 5.202 -10.275 1.00 73.13 O ATOM 219 CB ALA A 14 0.833 4.052 -11.235 1.00 21.21 C ATOM 0 H ALA A 14 1.013 4.544 -13.650 1.00 34.32 H new ATOM 0 HA ALA A 14 1.331 6.131 -11.302 1.00 63.44 H new ATOM 0 HB1 ALA A 14 0.979 3.967 -10.158 1.00 21.21 H new ATOM 0 HB2 ALA A 14 -0.221 4.236 -11.445 1.00 21.21 H new ATOM 0 HB3 ALA A 14 1.143 3.125 -11.717 1.00 21.21 H new ATOM 225 N LYS A 15 3.930 4.614 -12.412 1.00 41.13 N ATOM 226 CA LYS A 15 5.356 4.388 -12.209 1.00 62.03 C ATOM 227 C LYS A 15 6.127 5.703 -12.254 1.00 45.25 C ATOM 228 O LYS A 15 7.259 5.788 -11.777 1.00 42.11 O ATOM 229 CB LYS A 15 5.898 3.430 -13.273 1.00 30.14 C ATOM 230 CG LYS A 15 5.734 3.942 -14.693 1.00 50.11 C ATOM 231 CD LYS A 15 6.898 4.828 -15.104 1.00 61.24 C ATOM 232 CE LYS A 15 6.416 6.158 -15.662 1.00 3.42 C ATOM 233 NZ LYS A 15 6.395 6.161 -17.151 1.00 31.12 N ATOM 0 H LYS A 15 3.608 4.446 -13.365 1.00 41.13 H new ATOM 0 HA LYS A 15 5.491 3.941 -11.224 1.00 62.03 H new ATOM 0 HB2 LYS A 15 6.955 3.248 -13.081 1.00 30.14 H new ATOM 0 HB3 LYS A 15 5.388 2.471 -13.180 1.00 30.14 H new ATOM 0 HG2 LYS A 15 5.658 3.098 -15.379 1.00 50.11 H new ATOM 0 HG3 LYS A 15 4.803 4.503 -14.773 1.00 50.11 H new ATOM 0 HD2 LYS A 15 7.543 5.006 -14.243 1.00 61.24 H new ATOM 0 HD3 LYS A 15 7.500 4.315 -15.853 1.00 61.24 H new ATOM 0 HE2 LYS A 15 5.415 6.369 -15.284 1.00 3.42 H new ATOM 0 HE3 LYS A 15 7.066 6.958 -15.307 1.00 3.42 H new ATOM 0 HZ1 LYS A 15 7.206 6.705 -17.509 1.00 31.12 H new ATOM 0 HZ2 LYS A 15 6.452 5.183 -17.501 1.00 31.12 H new ATOM 0 HZ3 LYS A 15 5.512 6.597 -17.485 1.00 31.12 H new ATOM 247 N LYS A 16 5.508 6.728 -12.830 1.00 74.20 N ATOM 248 CA LYS A 16 6.134 8.040 -12.935 1.00 51.34 C ATOM 249 C LYS A 16 5.987 8.819 -11.632 1.00 42.42 C ATOM 250 O LYS A 16 6.925 9.478 -11.183 1.00 24.43 O ATOM 251 CB LYS A 16 5.514 8.833 -14.088 1.00 71.04 C ATOM 252 CG LYS A 16 6.540 9.468 -15.011 1.00 20.21 C ATOM 253 CD LYS A 16 6.023 9.566 -16.436 1.00 62.45 C ATOM 254 CE LYS A 16 4.737 10.373 -16.509 1.00 15.42 C ATOM 255 NZ LYS A 16 4.350 10.676 -17.915 1.00 11.24 N ATOM 0 H LYS A 16 4.572 6.675 -13.232 1.00 74.20 H new ATOM 0 HA LYS A 16 7.196 7.893 -13.132 1.00 51.34 H new ATOM 0 HB2 LYS A 16 4.874 8.170 -14.671 1.00 71.04 H new ATOM 0 HB3 LYS A 16 4.874 9.614 -13.678 1.00 71.04 H new ATOM 0 HG2 LYS A 16 6.793 10.463 -14.646 1.00 20.21 H new ATOM 0 HG3 LYS A 16 7.458 8.880 -14.996 1.00 20.21 H new ATOM 0 HD2 LYS A 16 6.781 10.030 -17.068 1.00 62.45 H new ATOM 0 HD3 LYS A 16 5.848 8.565 -16.830 1.00 62.45 H new ATOM 0 HE2 LYS A 16 3.933 9.820 -16.022 1.00 15.42 H new ATOM 0 HE3 LYS A 16 4.862 11.305 -15.958 1.00 15.42 H new ATOM 0 HZ1 LYS A 16 3.468 11.227 -17.921 1.00 11.24 H new ATOM 0 HZ2 LYS A 16 5.105 11.226 -18.372 1.00 11.24 H new ATOM 0 HZ3 LYS A 16 4.206 9.787 -18.435 1.00 11.24 H new ATOM 269 N ARG A 17 4.805 8.739 -11.030 1.00 23.11 N ATOM 270 CA ARG A 17 4.537 9.436 -9.778 1.00 53.31 C ATOM 271 C ARG A 17 5.364 8.847 -8.639 1.00 51.32 C ATOM 272 O ARG A 17 5.766 9.559 -7.719 1.00 3.43 O ATOM 273 CB ARG A 17 3.048 9.358 -9.435 1.00 31.30 C ATOM 274 CG ARG A 17 2.629 8.021 -8.845 1.00 12.34 C ATOM 275 CD ARG A 17 1.168 7.717 -9.136 1.00 54.21 C ATOM 276 NE ARG A 17 0.271 8.672 -8.491 1.00 54.43 N ATOM 277 CZ ARG A 17 -1.054 8.583 -8.538 1.00 0.35 C ATOM 278 NH1 ARG A 17 -1.632 7.587 -9.194 1.00 52.34 N ATOM 279 NH2 ARG A 17 -1.803 9.492 -7.925 1.00 70.43 N ATOM 0 H ARG A 17 4.018 8.199 -11.389 1.00 23.11 H new ATOM 0 HA ARG A 17 4.819 10.481 -9.906 1.00 53.31 H new ATOM 0 HB2 ARG A 17 2.805 10.150 -8.727 1.00 31.30 H new ATOM 0 HB3 ARG A 17 2.466 9.546 -10.337 1.00 31.30 H new ATOM 0 HG2 ARG A 17 3.255 7.229 -9.255 1.00 12.34 H new ATOM 0 HG3 ARG A 17 2.792 8.031 -7.767 1.00 12.34 H new ATOM 0 HD2 ARG A 17 1.002 7.734 -10.213 1.00 54.21 H new ATOM 0 HD3 ARG A 17 0.932 6.710 -8.793 1.00 54.21 H new ATOM 0 HE ARG A 17 0.684 9.450 -7.976 1.00 54.43 H new ATOM 0 HH11 ARG A 17 -1.060 6.886 -9.665 1.00 52.34 H new ATOM 0 HH12 ARG A 17 -2.649 7.521 -9.228 1.00 52.34 H new ATOM 0 HH21 ARG A 17 -1.361 10.259 -7.418 1.00 70.43 H new ATOM 0 HH22 ARG A 17 -2.820 9.423 -7.961 1.00 70.43 H new ATOM 293 N ILE A 18 5.613 7.544 -8.708 1.00 51.04 N ATOM 294 CA ILE A 18 6.392 6.860 -7.684 1.00 2.21 C ATOM 295 C ILE A 18 7.888 7.025 -7.930 1.00 21.23 C ATOM 296 O ILE A 18 8.691 6.960 -6.999 1.00 64.43 O ATOM 297 CB ILE A 18 6.055 5.359 -7.628 1.00 73.44 C ATOM 298 CG1 ILE A 18 6.408 4.685 -8.956 1.00 23.32 C ATOM 299 CG2 ILE A 18 4.582 5.158 -7.302 1.00 42.43 C ATOM 300 CD1 ILE A 18 7.841 4.204 -9.026 1.00 73.44 C ATOM 0 H ILE A 18 5.286 6.941 -9.463 1.00 51.04 H new ATOM 0 HA ILE A 18 6.130 7.318 -6.730 1.00 2.21 H new ATOM 0 HB ILE A 18 6.648 4.898 -6.838 1.00 73.44 H new ATOM 0 HG12 ILE A 18 5.741 3.838 -9.113 1.00 23.32 H new ATOM 0 HG13 ILE A 18 6.229 5.387 -9.770 1.00 23.32 H new ATOM 0 HG21 ILE A 18 4.360 4.092 -7.266 1.00 42.43 H new ATOM 0 HG22 ILE A 18 4.359 5.608 -6.335 1.00 42.43 H new ATOM 0 HG23 ILE A 18 3.971 5.630 -8.072 1.00 42.43 H new ATOM 0 HD11 ILE A 18 8.021 3.737 -9.994 1.00 73.44 H new ATOM 0 HD12 ILE A 18 8.516 5.051 -8.901 1.00 73.44 H new ATOM 0 HD13 ILE A 18 8.020 3.477 -8.234 1.00 73.44 H new ATOM 312 N SER A 19 8.255 7.240 -9.189 1.00 2.31 N ATOM 313 CA SER A 19 9.655 7.413 -9.558 1.00 63.32 C ATOM 314 C SER A 19 10.234 8.672 -8.920 1.00 63.23 C ATOM 315 O SER A 19 11.450 8.858 -8.883 1.00 30.14 O ATOM 316 CB SER A 19 9.798 7.486 -11.080 1.00 0.33 C ATOM 317 OG SER A 19 10.515 8.645 -11.469 1.00 64.42 O ATOM 0 H SER A 19 7.602 7.299 -9.971 1.00 2.31 H new ATOM 0 HA SER A 19 10.211 6.551 -9.189 1.00 63.32 H new ATOM 0 HB2 SER A 19 10.313 6.597 -11.443 1.00 0.33 H new ATOM 0 HB3 SER A 19 8.811 7.493 -11.541 1.00 0.33 H new ATOM 0 HG SER A 19 10.595 8.668 -12.445 1.00 64.42 H new ATOM 323 N GLU A 20 9.354 9.533 -8.420 1.00 74.12 N ATOM 324 CA GLU A 20 9.777 10.775 -7.784 1.00 40.15 C ATOM 325 C GLU A 20 10.089 10.552 -6.308 1.00 30.45 C ATOM 326 O GLU A 20 11.064 11.085 -5.780 1.00 50.21 O ATOM 327 CB GLU A 20 8.693 11.845 -7.932 1.00 31.22 C ATOM 328 CG GLU A 20 9.234 13.209 -8.325 1.00 55.22 C ATOM 329 CD GLU A 20 8.715 14.321 -7.434 1.00 53.35 C ATOM 330 OE1 GLU A 20 9.079 14.343 -6.240 1.00 71.50 O ATOM 331 OE2 GLU A 20 7.945 15.170 -7.931 1.00 73.41 O ATOM 0 H GLU A 20 8.344 9.394 -8.443 1.00 74.12 H new ATOM 0 HA GLU A 20 10.685 11.117 -8.281 1.00 40.15 H new ATOM 0 HB2 GLU A 20 7.973 11.519 -8.682 1.00 31.22 H new ATOM 0 HB3 GLU A 20 8.153 11.936 -6.990 1.00 31.22 H new ATOM 0 HG2 GLU A 20 10.323 13.191 -8.280 1.00 55.22 H new ATOM 0 HG3 GLU A 20 8.961 13.420 -9.359 1.00 55.22 H new ATOM 338 N GLY A 21 9.252 9.758 -5.645 1.00 41.42 N ATOM 339 CA GLY A 21 9.454 9.478 -4.236 1.00 4.43 C ATOM 340 C GLY A 21 10.433 8.344 -4.005 1.00 11.04 C ATOM 341 O GLY A 21 11.191 8.358 -3.035 1.00 23.25 O ATOM 0 H GLY A 21 8.438 9.304 -6.059 1.00 41.42 H new ATOM 0 HA2 GLY A 21 9.820 10.377 -3.739 1.00 4.43 H new ATOM 0 HA3 GLY A 21 8.497 9.227 -3.778 1.00 4.43 H new ATOM 345 N ILE A 22 10.415 7.359 -4.896 1.00 24.20 N ATOM 346 CA ILE A 22 11.308 6.212 -4.784 1.00 34.34 C ATOM 347 C ILE A 22 12.723 6.572 -5.221 1.00 25.44 C ATOM 348 O ILE A 22 13.684 5.882 -4.878 1.00 53.24 O ATOM 349 CB ILE A 22 10.808 5.025 -5.628 1.00 73.13 C ATOM 350 CG1 ILE A 22 11.484 3.729 -5.177 1.00 31.33 C ATOM 351 CG2 ILE A 22 11.070 5.279 -7.105 1.00 75.43 C ATOM 352 CD1 ILE A 22 11.036 2.511 -5.955 1.00 23.05 C ATOM 0 H ILE A 22 9.792 7.332 -5.703 1.00 24.20 H new ATOM 0 HA ILE A 22 11.318 5.921 -3.733 1.00 34.34 H new ATOM 0 HB ILE A 22 9.733 4.921 -5.482 1.00 73.13 H new ATOM 0 HG12 ILE A 22 12.564 3.838 -5.278 1.00 31.33 H new ATOM 0 HG13 ILE A 22 11.277 3.570 -4.119 1.00 31.33 H new ATOM 0 HG21 ILE A 22 10.711 4.432 -7.689 1.00 75.43 H new ATOM 0 HG22 ILE A 22 10.546 6.183 -7.417 1.00 75.43 H new ATOM 0 HG23 ILE A 22 12.140 5.405 -7.268 1.00 75.43 H new ATOM 0 HD11 ILE A 22 11.556 1.629 -5.581 1.00 23.05 H new ATOM 0 HD12 ILE A 22 9.961 2.377 -5.834 1.00 23.05 H new ATOM 0 HD13 ILE A 22 11.268 2.648 -7.011 1.00 23.05 H new ATOM 364 N ALA A 23 12.845 7.657 -5.978 1.00 3.25 N ATOM 365 CA ALA A 23 14.144 8.111 -6.458 1.00 42.52 C ATOM 366 C ALA A 23 14.975 8.699 -5.322 1.00 63.54 C ATOM 367 O ALA A 23 16.187 8.490 -5.256 1.00 1.32 O ATOM 368 CB ALA A 23 13.967 9.136 -7.569 1.00 60.22 C ATOM 0 H ALA A 23 12.060 8.238 -6.272 1.00 3.25 H new ATOM 0 HA ALA A 23 14.678 7.248 -6.855 1.00 42.52 H new ATOM 0 HB1 ALA A 23 14.945 9.467 -7.918 1.00 60.22 H new ATOM 0 HB2 ALA A 23 13.420 8.685 -8.397 1.00 60.22 H new ATOM 0 HB3 ALA A 23 13.409 9.992 -7.189 1.00 60.22 H new ATOM 374 N ILE A 24 14.317 9.433 -4.432 1.00 72.21 N ATOM 375 CA ILE A 24 14.996 10.049 -3.299 1.00 52.32 C ATOM 376 C ILE A 24 15.026 9.110 -2.098 1.00 74.25 C ATOM 377 O ILE A 24 15.909 9.203 -1.247 1.00 31.53 O ATOM 378 CB ILE A 24 14.318 11.369 -2.887 1.00 50.50 C ATOM 379 CG1 ILE A 24 12.929 11.096 -2.308 1.00 34.54 C ATOM 380 CG2 ILE A 24 14.225 12.311 -4.078 1.00 52.41 C ATOM 381 CD1 ILE A 24 12.877 11.176 -0.798 1.00 21.51 C ATOM 0 H ILE A 24 13.314 9.616 -4.473 1.00 72.21 H new ATOM 0 HA ILE A 24 16.017 10.258 -3.619 1.00 52.32 H new ATOM 0 HB ILE A 24 14.924 11.846 -2.117 1.00 50.50 H new ATOM 0 HG12 ILE A 24 12.223 11.813 -2.726 1.00 34.54 H new ATOM 0 HG13 ILE A 24 12.601 10.105 -2.623 1.00 34.54 H new ATOM 0 HG21 ILE A 24 13.744 13.239 -3.771 1.00 52.41 H new ATOM 0 HG22 ILE A 24 15.227 12.527 -4.450 1.00 52.41 H new ATOM 0 HG23 ILE A 24 13.638 11.842 -4.868 1.00 52.41 H new ATOM 0 HD11 ILE A 24 11.862 10.972 -0.458 1.00 21.51 H new ATOM 0 HD12 ILE A 24 13.558 10.440 -0.371 1.00 21.51 H new ATOM 0 HD13 ILE A 24 13.173 12.174 -0.476 1.00 21.51 H new ATOM 393 N ALA A 25 14.055 8.204 -2.039 1.00 30.13 N ATOM 394 CA ALA A 25 13.972 7.244 -0.945 1.00 0.33 C ATOM 395 C ALA A 25 15.081 6.202 -1.044 1.00 35.24 C ATOM 396 O ALA A 25 15.611 5.749 -0.029 1.00 63.42 O ATOM 397 CB ALA A 25 12.609 6.569 -0.937 1.00 73.24 C ATOM 0 H ALA A 25 13.315 8.115 -2.736 1.00 30.13 H new ATOM 0 HA ALA A 25 14.101 7.786 -0.008 1.00 0.33 H new ATOM 0 HB1 ALA A 25 12.561 5.855 -0.115 1.00 73.24 H new ATOM 0 HB2 ALA A 25 11.831 7.322 -0.809 1.00 73.24 H new ATOM 0 HB3 ALA A 25 12.456 6.046 -1.881 1.00 73.24 H new ATOM 403 N ILE A 26 15.425 5.825 -2.271 1.00 15.54 N ATOM 404 CA ILE A 26 16.470 4.836 -2.501 1.00 3.52 C ATOM 405 C ILE A 26 17.837 5.501 -2.625 1.00 23.43 C ATOM 406 O ILE A 26 18.866 4.879 -2.360 1.00 71.01 O ATOM 407 CB ILE A 26 16.195 4.012 -3.772 1.00 44.03 C ATOM 408 CG1 ILE A 26 14.855 3.284 -3.654 1.00 71.33 C ATOM 409 CG2 ILE A 26 17.324 3.021 -4.015 1.00 35.52 C ATOM 410 CD1 ILE A 26 14.734 2.440 -2.405 1.00 32.50 C ATOM 0 H ILE A 26 14.995 6.190 -3.121 1.00 15.54 H new ATOM 0 HA ILE A 26 16.469 4.169 -1.639 1.00 3.52 H new ATOM 0 HB ILE A 26 16.144 4.690 -4.624 1.00 44.03 H new ATOM 0 HG12 ILE A 26 14.050 4.018 -3.666 1.00 71.33 H new ATOM 0 HG13 ILE A 26 14.719 2.647 -4.528 1.00 71.33 H new ATOM 0 HG21 ILE A 26 17.115 2.446 -4.917 1.00 35.52 H new ATOM 0 HG22 ILE A 26 18.262 3.562 -4.138 1.00 35.52 H new ATOM 0 HG23 ILE A 26 17.404 2.345 -3.164 1.00 35.52 H new ATOM 0 HD11 ILE A 26 13.759 1.953 -2.388 1.00 32.50 H new ATOM 0 HD12 ILE A 26 15.518 1.682 -2.400 1.00 32.50 H new ATOM 0 HD13 ILE A 26 14.838 3.075 -1.525 1.00 32.50 H new ATOM 422 N GLN A 27 17.839 6.767 -3.027 1.00 44.41 N ATOM 423 CA GLN A 27 19.081 7.516 -3.185 1.00 15.33 C ATOM 424 C GLN A 27 19.859 7.562 -1.874 1.00 13.52 C ATOM 425 O GLN A 27 21.072 7.765 -1.867 1.00 41.14 O ATOM 426 CB GLN A 27 18.786 8.938 -3.667 1.00 35.32 C ATOM 427 CG GLN A 27 20.019 9.823 -3.743 1.00 62.53 C ATOM 428 CD GLN A 27 21.026 9.333 -4.765 1.00 63.21 C ATOM 429 OE1 GLN A 27 20.802 9.432 -5.972 1.00 0.22 O ATOM 430 NE2 GLN A 27 22.144 8.800 -4.286 1.00 45.15 N ATOM 0 H GLN A 27 16.996 7.296 -3.249 1.00 44.41 H new ATOM 0 HA GLN A 27 19.691 7.006 -3.931 1.00 15.33 H new ATOM 0 HB2 GLN A 27 18.322 8.890 -4.652 1.00 35.32 H new ATOM 0 HB3 GLN A 27 18.060 9.397 -2.995 1.00 35.32 H new ATOM 0 HG2 GLN A 27 19.717 10.840 -3.994 1.00 62.53 H new ATOM 0 HG3 GLN A 27 20.493 9.865 -2.762 1.00 62.53 H new ATOM 0 HE21 GLN A 27 22.288 8.738 -3.278 1.00 45.15 H new ATOM 0 HE22 GLN A 27 22.858 8.453 -4.926 1.00 45.15 H new ATOM 439 N GLY A 28 19.151 7.373 -0.764 1.00 40.41 N ATOM 440 CA GLY A 28 19.792 7.398 0.538 1.00 61.13 C ATOM 441 C GLY A 28 19.432 6.193 1.384 1.00 13.32 C ATOM 442 O GLY A 28 19.575 6.219 2.606 1.00 72.02 O ATOM 0 H GLY A 28 18.145 7.203 -0.743 1.00 40.41 H new ATOM 0 HA2 GLY A 28 20.873 7.436 0.407 1.00 61.13 H new ATOM 0 HA3 GLY A 28 19.503 8.307 1.065 1.00 61.13 H new ATOM 446 N GLY A 29 18.961 5.134 0.733 1.00 35.13 N ATOM 447 CA GLY A 29 18.584 3.930 1.450 1.00 31.34 C ATOM 448 C GLY A 29 19.773 3.239 2.088 1.00 11.14 C ATOM 449 O GLY A 29 19.979 3.304 3.301 1.00 52.25 O ATOM 0 H GLY A 29 18.834 5.088 -0.278 1.00 35.13 H new ATOM 0 HA2 GLY A 29 17.857 4.183 2.222 1.00 31.34 H new ATOM 0 HA3 GLY A 29 18.092 3.241 0.763 1.00 31.34 H new ATOM 453 N PRO A 30 20.580 2.557 1.262 1.00 53.21 N ATOM 454 CA PRO A 30 21.768 1.837 1.731 1.00 55.33 C ATOM 455 C PRO A 30 22.874 2.781 2.190 1.00 14.12 C ATOM 456 O PRO A 30 23.746 2.397 2.969 1.00 45.02 O ATOM 457 CB PRO A 30 22.215 1.050 0.497 1.00 70.22 C ATOM 458 CG PRO A 30 21.688 1.826 -0.660 1.00 54.40 C ATOM 459 CD PRO A 30 20.395 2.437 -0.194 1.00 51.00 C ATOM 0 HA PRO A 30 21.551 1.212 2.597 1.00 55.33 H new ATOM 0 HB2 PRO A 30 23.301 0.964 0.454 1.00 70.22 H new ATOM 0 HB3 PRO A 30 21.815 0.036 0.508 1.00 70.22 H new ATOM 0 HG2 PRO A 30 22.395 2.596 -0.968 1.00 54.40 H new ATOM 0 HG3 PRO A 30 21.526 1.179 -1.522 1.00 54.40 H new ATOM 0 HD2 PRO A 30 20.219 3.407 -0.658 1.00 51.00 H new ATOM 0 HD3 PRO A 30 19.541 1.806 -0.440 1.00 51.00 H new ATOM 467 N ARG A 31 22.830 4.017 1.704 1.00 44.21 N ATOM 468 CA ARG A 31 23.830 5.015 2.065 1.00 52.44 C ATOM 469 C ARG A 31 23.423 6.398 1.563 1.00 30.01 C ATOM 470 O ARG A 31 23.027 7.261 2.346 1.00 10.33 O ATOM 471 CB ARG A 31 25.194 4.633 1.488 1.00 4.33 C ATOM 472 CG ARG A 31 25.190 4.455 -0.021 1.00 73.41 C ATOM 473 CD ARG A 31 26.597 4.262 -0.564 1.00 2.53 C ATOM 474 NE ARG A 31 27.013 2.863 -0.523 1.00 4.25 N ATOM 475 CZ ARG A 31 26.648 1.961 -1.426 1.00 73.21 C ATOM 476 NH1 ARG A 31 25.863 2.310 -2.436 1.00 60.33 N ATOM 477 NH2 ARG A 31 27.068 0.707 -1.321 1.00 34.54 N ATOM 0 H ARG A 31 22.113 4.351 1.060 1.00 44.21 H new ATOM 0 HA ARG A 31 23.899 5.047 3.152 1.00 52.44 H new ATOM 0 HB2 ARG A 31 25.919 5.403 1.752 1.00 4.33 H new ATOM 0 HB3 ARG A 31 25.529 3.706 1.954 1.00 4.33 H new ATOM 0 HG2 ARG A 31 24.576 3.594 -0.285 1.00 73.41 H new ATOM 0 HG3 ARG A 31 24.735 5.327 -0.490 1.00 73.41 H new ATOM 0 HD2 ARG A 31 26.642 4.623 -1.591 1.00 2.53 H new ATOM 0 HD3 ARG A 31 27.295 4.865 0.017 1.00 2.53 H new ATOM 0 HE ARG A 31 27.617 2.562 0.242 1.00 4.25 H new ATOM 0 HH11 ARG A 31 25.538 3.273 -2.520 1.00 60.33 H new ATOM 0 HH12 ARG A 31 25.584 1.615 -3.129 1.00 60.33 H new ATOM 0 HH21 ARG A 31 27.672 0.435 -0.546 1.00 34.54 H new ATOM 0 HH22 ARG A 31 26.787 0.015 -2.016 1.00 34.54 H new TER 491 ARG A 31