USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 235 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 VAL N :NH3+ -174:sc= 0.17 (180deg=0.0918) USER MOD Single : A 4 LYS NZ :NH3+ 153:sc= -0.164 (180deg=-0.614) USER MOD Single : A 7 ASN : amide:sc= -0.0158 X(o=-0.016,f=-0.22) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 149:sc= -0.062 (180deg=-1.2) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.339 F(o=-1.3,f=-0.34) USER MOD Single : A 16 LYS NZ :NH3+ -125:sc= -0.0156 (180deg=-0.616) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.305 X(o=0.31,f=0.71) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.807 1.859 -2.529 1.00 22.53 N ATOM 2 CA VAL A 1 0.514 1.483 -3.018 1.00 44.31 C ATOM 3 C VAL A 1 0.553 0.015 -3.426 1.00 32.11 C ATOM 4 O VAL A 1 1.318 -0.376 -4.309 1.00 14.01 O ATOM 5 CB VAL A 1 1.600 1.738 -1.956 1.00 11.35 C ATOM 6 CG1 VAL A 1 1.440 0.778 -0.787 1.00 73.42 C ATOM 7 CG2 VAL A 1 2.986 1.617 -2.570 1.00 71.54 C ATOM 0 H1 VAL A 1 -0.834 2.884 -2.355 1.00 22.53 H new ATOM 0 H2 VAL A 1 -1.524 1.610 -3.240 1.00 22.53 H new ATOM 0 H3 VAL A 1 -1.007 1.352 -1.643 1.00 22.53 H new ATOM 0 HA VAL A 1 0.716 2.105 -3.890 1.00 44.31 H new ATOM 0 HB VAL A 1 1.483 2.754 -1.579 1.00 11.35 H new ATOM 0 HG11 VAL A 1 2.216 0.973 -0.047 1.00 73.42 H new ATOM 0 HG12 VAL A 1 0.460 0.920 -0.331 1.00 73.42 H new ATOM 0 HG13 VAL A 1 1.529 -0.248 -1.144 1.00 73.42 H new ATOM 0 HG21 VAL A 1 3.740 1.800 -1.805 1.00 71.54 H new ATOM 0 HG22 VAL A 1 3.118 0.614 -2.976 1.00 71.54 H new ATOM 0 HG23 VAL A 1 3.095 2.350 -3.370 1.00 71.54 H new ATOM 17 N LEU A 2 -0.277 -0.795 -2.778 1.00 31.10 N ATOM 18 CA LEU A 2 -0.339 -2.222 -3.073 1.00 74.32 C ATOM 19 C LEU A 2 -0.528 -2.462 -4.568 1.00 1.51 C ATOM 20 O LEU A 2 0.192 -3.255 -5.174 1.00 55.43 O ATOM 21 CB LEU A 2 -1.481 -2.875 -2.293 1.00 34.44 C ATOM 22 CG LEU A 2 -1.329 -4.369 -2.005 1.00 33.33 C ATOM 23 CD1 LEU A 2 -1.322 -5.165 -3.301 1.00 13.22 C ATOM 24 CD2 LEU A 2 -0.059 -4.632 -1.208 1.00 74.55 C ATOM 0 H LEU A 2 -0.916 -0.488 -2.045 1.00 31.10 H new ATOM 0 HA LEU A 2 0.606 -2.672 -2.768 1.00 74.32 H new ATOM 0 HB2 LEU A 2 -1.591 -2.352 -1.343 1.00 34.44 H new ATOM 0 HB3 LEU A 2 -2.406 -2.725 -2.849 1.00 34.44 H new ATOM 0 HG LEU A 2 -2.182 -4.693 -1.409 1.00 33.33 H new ATOM 0 HD11 LEU A 2 -1.213 -6.226 -3.076 1.00 13.22 H new ATOM 0 HD12 LEU A 2 -2.259 -5.001 -3.833 1.00 13.22 H new ATOM 0 HD13 LEU A 2 -0.489 -4.839 -3.924 1.00 13.22 H new ATOM 0 HD21 LEU A 2 0.033 -5.700 -1.012 1.00 74.55 H new ATOM 0 HD22 LEU A 2 0.805 -4.292 -1.778 1.00 74.55 H new ATOM 0 HD23 LEU A 2 -0.105 -4.092 -0.262 1.00 74.55 H new ATOM 36 N GLU A 3 -1.499 -1.769 -5.155 1.00 45.51 N ATOM 37 CA GLU A 3 -1.780 -1.905 -6.579 1.00 62.44 C ATOM 38 C GLU A 3 -0.530 -1.629 -7.410 1.00 4.02 C ATOM 39 O GLU A 3 -0.363 -2.172 -8.502 1.00 52.23 O ATOM 40 CB GLU A 3 -2.902 -0.952 -6.994 1.00 50.32 C ATOM 41 CG GLU A 3 -2.455 0.495 -7.123 1.00 32.13 C ATOM 42 CD GLU A 3 -1.946 1.067 -5.814 1.00 33.32 C ATOM 43 OE1 GLU A 3 -2.629 0.890 -4.783 1.00 40.22 O ATOM 44 OE2 GLU A 3 -0.864 1.691 -5.820 1.00 74.25 O ATOM 0 H GLU A 3 -2.104 -1.108 -4.667 1.00 45.51 H new ATOM 0 HA GLU A 3 -2.098 -2.931 -6.763 1.00 62.44 H new ATOM 0 HB2 GLU A 3 -3.314 -1.283 -7.947 1.00 50.32 H new ATOM 0 HB3 GLU A 3 -3.707 -1.011 -6.261 1.00 50.32 H new ATOM 0 HG2 GLU A 3 -1.669 0.563 -7.875 1.00 32.13 H new ATOM 0 HG3 GLU A 3 -3.290 1.099 -7.479 1.00 32.13 H new ATOM 51 N LYS A 4 0.347 -0.780 -6.884 1.00 30.31 N ATOM 52 CA LYS A 4 1.583 -0.431 -7.574 1.00 51.41 C ATOM 53 C LYS A 4 2.575 -1.589 -7.534 1.00 52.40 C ATOM 54 O LYS A 4 3.448 -1.700 -8.394 1.00 41.14 O ATOM 55 CB LYS A 4 2.210 0.814 -6.942 1.00 32.15 C ATOM 56 CG LYS A 4 3.116 1.585 -7.886 1.00 13.34 C ATOM 57 CD LYS A 4 2.314 2.362 -8.917 1.00 5.54 C ATOM 58 CE LYS A 4 2.064 3.793 -8.465 1.00 12.01 C ATOM 59 NZ LYS A 4 3.331 4.565 -8.340 1.00 50.41 N ATOM 0 H LYS A 4 0.224 -0.321 -5.981 1.00 30.31 H new ATOM 0 HA LYS A 4 1.341 -0.220 -8.616 1.00 51.41 H new ATOM 0 HB2 LYS A 4 1.415 1.474 -6.595 1.00 32.15 H new ATOM 0 HB3 LYS A 4 2.783 0.516 -6.064 1.00 32.15 H new ATOM 0 HG2 LYS A 4 3.738 2.273 -7.314 1.00 13.34 H new ATOM 0 HG3 LYS A 4 3.789 0.893 -8.393 1.00 13.34 H new ATOM 0 HD2 LYS A 4 2.849 2.367 -9.867 1.00 5.54 H new ATOM 0 HD3 LYS A 4 1.361 1.862 -9.090 1.00 5.54 H new ATOM 0 HE2 LYS A 4 1.405 4.289 -9.178 1.00 12.01 H new ATOM 0 HE3 LYS A 4 1.547 3.786 -7.505 1.00 12.01 H new ATOM 0 HZ1 LYS A 4 3.137 5.576 -8.485 1.00 50.41 H new ATOM 0 HZ2 LYS A 4 3.732 4.422 -7.391 1.00 50.41 H new ATOM 0 HZ3 LYS A 4 4.010 4.236 -9.056 1.00 50.41 H new ATOM 73 N TRP A 5 2.433 -2.448 -6.532 1.00 21.23 N ATOM 74 CA TRP A 5 3.317 -3.599 -6.381 1.00 75.13 C ATOM 75 C TRP A 5 2.775 -4.804 -7.142 1.00 34.33 C ATOM 76 O TRP A 5 3.533 -5.684 -7.551 1.00 51.53 O ATOM 77 CB TRP A 5 3.486 -3.948 -4.902 1.00 10.03 C ATOM 78 CG TRP A 5 3.883 -2.776 -4.057 1.00 0.53 C ATOM 79 CD1 TRP A 5 3.321 -2.390 -2.873 1.00 73.42 C ATOM 80 CD2 TRP A 5 4.927 -1.835 -4.332 1.00 21.22 C ATOM 81 NE1 TRP A 5 3.952 -1.267 -2.396 1.00 64.31 N ATOM 82 CE2 TRP A 5 4.942 -0.907 -3.272 1.00 70.41 C ATOM 83 CE3 TRP A 5 5.852 -1.688 -5.369 1.00 30.00 C ATOM 84 CZ2 TRP A 5 5.845 0.151 -3.223 1.00 12.42 C ATOM 85 CZ3 TRP A 5 6.747 -0.636 -5.319 1.00 21.53 C ATOM 86 CH2 TRP A 5 6.739 0.272 -4.252 1.00 21.34 C ATOM 0 H TRP A 5 1.715 -2.370 -5.812 1.00 21.23 H new ATOM 0 HA TRP A 5 4.289 -3.336 -6.798 1.00 75.13 H new ATOM 0 HB2 TRP A 5 2.550 -4.359 -4.524 1.00 10.03 H new ATOM 0 HB3 TRP A 5 4.240 -4.729 -4.804 1.00 10.03 H new ATOM 0 HD1 TRP A 5 2.501 -2.894 -2.384 1.00 73.42 H new ATOM 0 HE1 TRP A 5 3.721 -0.780 -1.530 1.00 64.31 H new ATOM 0 HE3 TRP A 5 5.867 -2.384 -6.195 1.00 30.00 H new ATOM 0 HZ2 TRP A 5 5.840 0.852 -2.401 1.00 12.42 H new ATOM 0 HZ3 TRP A 5 7.465 -0.512 -6.116 1.00 21.53 H new ATOM 0 HH2 TRP A 5 7.452 1.083 -4.241 1.00 21.34 H new ATOM 97 N ARG A 6 1.459 -4.839 -7.327 1.00 41.04 N ATOM 98 CA ARG A 6 0.817 -5.938 -8.038 1.00 55.31 C ATOM 99 C ARG A 6 0.836 -5.696 -9.545 1.00 11.13 C ATOM 100 O ARG A 6 0.680 -6.626 -10.335 1.00 25.15 O ATOM 101 CB ARG A 6 -0.625 -6.110 -7.557 1.00 74.42 C ATOM 102 CG ARG A 6 -1.110 -7.551 -7.590 1.00 51.43 C ATOM 103 CD ARG A 6 -0.829 -8.263 -6.277 1.00 30.53 C ATOM 104 NE ARG A 6 -1.925 -8.108 -5.324 1.00 72.23 N ATOM 105 CZ ARG A 6 -1.889 -8.573 -4.080 1.00 52.53 C ATOM 106 NH1 ARG A 6 -0.817 -9.217 -3.641 1.00 34.34 N ATOM 107 NH2 ARG A 6 -2.927 -8.392 -3.273 1.00 4.40 N ATOM 0 H ARG A 6 0.817 -4.119 -6.995 1.00 41.04 H new ATOM 0 HA ARG A 6 1.375 -6.850 -7.827 1.00 55.31 H new ATOM 0 HB2 ARG A 6 -0.707 -5.731 -6.538 1.00 74.42 H new ATOM 0 HB3 ARG A 6 -1.281 -5.500 -8.178 1.00 74.42 H new ATOM 0 HG2 ARG A 6 -2.180 -7.571 -7.794 1.00 51.43 H new ATOM 0 HG3 ARG A 6 -0.620 -8.083 -8.406 1.00 51.43 H new ATOM 0 HD2 ARG A 6 -0.662 -9.323 -6.468 1.00 30.53 H new ATOM 0 HD3 ARG A 6 0.089 -7.869 -5.841 1.00 30.53 H new ATOM 0 HE ARG A 6 -2.764 -7.616 -5.630 1.00 72.23 H new ATOM 0 HH11 ARG A 6 -0.017 -9.356 -4.259 1.00 34.34 H new ATOM 0 HH12 ARG A 6 -0.792 -9.573 -2.686 1.00 34.34 H new ATOM 0 HH21 ARG A 6 -3.753 -7.896 -3.608 1.00 4.40 H new ATOM 0 HH22 ARG A 6 -2.899 -8.749 -2.318 1.00 4.40 H new ATOM 121 N ASN A 7 1.027 -4.440 -9.935 1.00 2.33 N ATOM 122 CA ASN A 7 1.066 -4.075 -11.346 1.00 72.23 C ATOM 123 C ASN A 7 2.503 -4.014 -11.853 1.00 44.32 C ATOM 124 O ASN A 7 2.754 -4.100 -13.056 1.00 74.22 O ATOM 125 CB ASN A 7 0.378 -2.726 -11.565 1.00 71.30 C ATOM 126 CG ASN A 7 -1.083 -2.877 -11.944 1.00 1.22 C ATOM 127 OD1 ASN A 7 -1.425 -3.632 -12.854 1.00 31.34 O ATOM 128 ND2 ASN A 7 -1.952 -2.156 -11.245 1.00 53.34 N ATOM 0 H ASN A 7 1.157 -3.658 -9.293 1.00 2.33 H new ATOM 0 HA ASN A 7 0.534 -4.842 -11.908 1.00 72.23 H new ATOM 0 HB2 ASN A 7 0.455 -2.130 -10.656 1.00 71.30 H new ATOM 0 HB3 ASN A 7 0.900 -2.178 -12.350 1.00 71.30 H new ATOM 0 HD21 ASN A 7 -2.949 -2.215 -11.454 1.00 53.34 H new ATOM 0 HD22 ASN A 7 -1.623 -1.543 -10.499 1.00 53.34 H new ATOM 135 N LEU A 8 3.445 -3.864 -10.928 1.00 61.21 N ATOM 136 CA LEU A 8 4.859 -3.792 -11.280 1.00 51.22 C ATOM 137 C LEU A 8 5.354 -5.128 -11.825 1.00 14.03 C ATOM 138 O LEU A 8 5.800 -5.216 -12.969 1.00 71.23 O ATOM 139 CB LEU A 8 5.688 -3.387 -10.060 1.00 43.45 C ATOM 140 CG LEU A 8 6.567 -2.147 -10.228 1.00 41.41 C ATOM 141 CD1 LEU A 8 6.647 -1.369 -8.924 1.00 11.51 C ATOM 142 CD2 LEU A 8 7.958 -2.539 -10.703 1.00 65.21 C ATOM 0 H LEU A 8 3.255 -3.790 -9.929 1.00 61.21 H new ATOM 0 HA LEU A 8 4.976 -3.038 -12.058 1.00 51.22 H new ATOM 0 HB2 LEU A 8 5.009 -3.216 -9.225 1.00 43.45 H new ATOM 0 HB3 LEU A 8 6.327 -4.226 -9.785 1.00 43.45 H new ATOM 0 HG LEU A 8 6.115 -1.505 -10.984 1.00 41.41 H new ATOM 0 HD11 LEU A 8 7.277 -0.490 -9.063 1.00 11.51 H new ATOM 0 HD12 LEU A 8 5.647 -1.055 -8.626 1.00 11.51 H new ATOM 0 HD13 LEU A 8 7.075 -2.003 -8.148 1.00 11.51 H new ATOM 0 HD21 LEU A 8 8.569 -1.644 -10.817 1.00 65.21 H new ATOM 0 HD22 LEU A 8 8.419 -3.202 -9.971 1.00 65.21 H new ATOM 0 HD23 LEU A 8 7.884 -3.052 -11.662 1.00 65.21 H new ATOM 154 N CYS A 9 5.269 -6.165 -10.999 1.00 5.01 N ATOM 155 CA CYS A 9 5.707 -7.498 -11.398 1.00 44.21 C ATOM 156 C CYS A 9 4.959 -7.966 -12.642 1.00 44.02 C ATOM 157 O CYS A 9 5.436 -8.830 -13.377 1.00 34.20 O ATOM 158 CB CYS A 9 5.493 -8.491 -10.255 1.00 62.33 C ATOM 159 SG CYS A 9 6.633 -8.277 -8.868 1.00 34.31 S ATOM 0 H CYS A 9 4.901 -6.109 -10.049 1.00 5.01 H new ATOM 0 HA CYS A 9 6.770 -7.450 -11.633 1.00 44.21 H new ATOM 0 HB2 CYS A 9 4.471 -8.393 -9.890 1.00 62.33 H new ATOM 0 HB3 CYS A 9 5.597 -9.504 -10.644 1.00 62.33 H new ATOM 0 HG CYS A 9 6.372 -9.161 -7.951 1.00 34.31 H new ATOM 165 N GLY A 10 3.783 -7.390 -12.871 1.00 41.21 N ATOM 166 CA GLY A 10 2.987 -7.762 -14.026 1.00 30.21 C ATOM 167 C GLY A 10 3.583 -7.262 -15.327 1.00 21.12 C ATOM 168 O GLY A 10 3.109 -7.609 -16.409 1.00 4.40 O ATOM 0 H GLY A 10 3.367 -6.672 -12.277 1.00 41.21 H new ATOM 0 HA2 GLY A 10 2.895 -8.847 -14.066 1.00 30.21 H new ATOM 0 HA3 GLY A 10 1.980 -7.361 -13.914 1.00 30.21 H new ATOM 172 N VAL A 11 4.625 -6.443 -15.222 1.00 61.33 N ATOM 173 CA VAL A 11 5.287 -5.894 -16.400 1.00 14.22 C ATOM 174 C VAL A 11 6.776 -6.219 -16.395 1.00 70.44 C ATOM 175 O VAL A 11 7.375 -6.451 -17.446 1.00 31.54 O ATOM 176 CB VAL A 11 5.106 -4.366 -16.483 1.00 64.53 C ATOM 177 CG1 VAL A 11 5.899 -3.798 -17.651 1.00 21.25 C ATOM 178 CG2 VAL A 11 3.633 -4.010 -16.605 1.00 75.33 C ATOM 0 H VAL A 11 5.029 -6.145 -14.334 1.00 61.33 H new ATOM 0 HA VAL A 11 4.821 -6.356 -17.270 1.00 14.22 H new ATOM 0 HB VAL A 11 5.488 -3.921 -15.564 1.00 64.53 H new ATOM 0 HG11 VAL A 11 5.760 -2.718 -17.694 1.00 21.25 H new ATOM 0 HG12 VAL A 11 6.957 -4.022 -17.516 1.00 21.25 H new ATOM 0 HG13 VAL A 11 5.549 -4.247 -18.581 1.00 21.25 H new ATOM 0 HG21 VAL A 11 3.524 -2.927 -16.662 1.00 75.33 H new ATOM 0 HG22 VAL A 11 3.222 -4.464 -17.507 1.00 75.33 H new ATOM 0 HG23 VAL A 11 3.095 -4.383 -15.733 1.00 75.33 H new ATOM 188 N VAL A 12 7.369 -6.235 -15.206 1.00 22.41 N ATOM 189 CA VAL A 12 8.789 -6.534 -15.064 1.00 21.23 C ATOM 190 C VAL A 12 9.080 -7.992 -15.402 1.00 24.05 C ATOM 191 O VAL A 12 10.216 -8.355 -15.708 1.00 22.21 O ATOM 192 CB VAL A 12 9.284 -6.241 -13.635 1.00 20.01 C ATOM 193 CG1 VAL A 12 10.769 -6.547 -13.511 1.00 33.24 C ATOM 194 CG2 VAL A 12 8.996 -4.796 -13.258 1.00 11.23 C ATOM 0 H VAL A 12 6.888 -6.044 -14.327 1.00 22.41 H new ATOM 0 HA VAL A 12 9.320 -5.889 -15.764 1.00 21.23 H new ATOM 0 HB VAL A 12 8.745 -6.888 -12.943 1.00 20.01 H new ATOM 0 HG11 VAL A 12 11.101 -6.334 -12.495 1.00 33.24 H new ATOM 0 HG12 VAL A 12 10.944 -7.599 -13.737 1.00 33.24 H new ATOM 0 HG13 VAL A 12 11.328 -5.928 -14.212 1.00 33.24 H new ATOM 0 HG21 VAL A 12 9.352 -4.606 -12.245 1.00 11.23 H new ATOM 0 HG22 VAL A 12 9.507 -4.130 -13.953 1.00 11.23 H new ATOM 0 HG23 VAL A 12 7.922 -4.615 -13.305 1.00 11.23 H new ATOM 204 N LYS A 13 8.047 -8.825 -15.344 1.00 54.21 N ATOM 205 CA LYS A 13 8.189 -10.244 -15.646 1.00 23.24 C ATOM 206 C LYS A 13 7.165 -10.685 -16.687 1.00 3.12 C ATOM 207 O LYS A 13 6.648 -11.800 -16.629 1.00 11.51 O ATOM 208 CB LYS A 13 8.027 -11.076 -14.371 1.00 62.14 C ATOM 209 CG LYS A 13 9.272 -11.105 -13.502 1.00 20.34 C ATOM 210 CD LYS A 13 9.299 -12.334 -12.608 1.00 0.33 C ATOM 211 CE LYS A 13 8.533 -12.099 -11.315 1.00 4.25 C ATOM 212 NZ LYS A 13 7.060 -12.131 -11.529 1.00 1.34 N ATOM 0 H LYS A 13 7.101 -8.541 -15.090 1.00 54.21 H new ATOM 0 HA LYS A 13 9.187 -10.405 -16.054 1.00 23.24 H new ATOM 0 HB2 LYS A 13 7.197 -10.676 -13.789 1.00 62.14 H new ATOM 0 HB3 LYS A 13 7.761 -12.097 -14.645 1.00 62.14 H new ATOM 0 HG2 LYS A 13 10.159 -11.095 -14.135 1.00 20.34 H new ATOM 0 HG3 LYS A 13 9.309 -10.206 -12.887 1.00 20.34 H new ATOM 0 HD2 LYS A 13 8.866 -13.182 -13.140 1.00 0.33 H new ATOM 0 HD3 LYS A 13 10.332 -12.595 -12.378 1.00 0.33 H new ATOM 0 HE2 LYS A 13 8.810 -12.860 -10.585 1.00 4.25 H new ATOM 0 HE3 LYS A 13 8.818 -11.135 -10.894 1.00 4.25 H new ATOM 0 HZ1 LYS A 13 6.592 -12.488 -10.672 1.00 1.34 H new ATOM 0 HZ2 LYS A 13 6.718 -11.171 -11.735 1.00 1.34 H new ATOM 0 HZ3 LYS A 13 6.839 -12.756 -12.330 1.00 1.34 H new ATOM 226 N ASN A 14 6.879 -9.803 -17.639 1.00 12.32 N ATOM 227 CA ASN A 14 5.917 -10.102 -18.694 1.00 1.14 C ATOM 228 C ASN A 14 6.543 -9.906 -20.071 1.00 74.53 C ATOM 229 O ASN A 14 6.174 -9.006 -20.826 1.00 20.12 O ATOM 230 CB ASN A 14 4.680 -9.213 -18.552 1.00 2.31 C ATOM 231 CG ASN A 14 3.487 -9.756 -19.314 1.00 70.01 C ATOM 232 OD1 ASN A 14 3.502 -9.591 -20.632 1.00 14.01 O flip ATOM 233 ND2 ASN A 14 2.564 -10.318 -18.725 1.00 15.44 N flip ATOM 0 H ASN A 14 7.299 -8.876 -17.702 1.00 12.32 H new ATOM 0 HA ASN A 14 5.619 -11.146 -18.595 1.00 1.14 H new ATOM 0 HB2 ASN A 14 4.422 -9.120 -17.497 1.00 2.31 H new ATOM 0 HB3 ASN A 14 4.913 -8.211 -18.913 1.00 2.31 H new ATOM 0 HD21 ASN A 14 2.595 -10.422 -17.711 1.00 15.44 H new ATOM 0 HD22 ASN A 14 1.768 -10.679 -19.251 1.00 15.44 H new ATOM 240 N PRO A 15 7.512 -10.770 -20.409 1.00 11.00 N ATOM 241 CA PRO A 15 8.208 -10.714 -21.698 1.00 5.24 C ATOM 242 C PRO A 15 7.309 -11.117 -22.861 1.00 31.11 C ATOM 243 O PRO A 15 7.565 -10.759 -24.011 1.00 20.03 O ATOM 244 CB PRO A 15 9.348 -11.721 -21.529 1.00 23.42 C ATOM 245 CG PRO A 15 8.861 -12.675 -20.493 1.00 51.20 C ATOM 246 CD PRO A 15 8.002 -11.868 -19.559 1.00 21.01 C ATOM 0 HA PRO A 15 8.544 -9.705 -21.936 1.00 5.24 H new ATOM 0 HB2 PRO A 15 9.567 -12.232 -22.466 1.00 23.42 H new ATOM 0 HB3 PRO A 15 10.267 -11.229 -21.213 1.00 23.42 H new ATOM 0 HG2 PRO A 15 8.290 -13.485 -20.946 1.00 51.20 H new ATOM 0 HG3 PRO A 15 9.695 -13.132 -19.960 1.00 51.20 H new ATOM 0 HD2 PRO A 15 7.181 -12.461 -19.155 1.00 21.01 H new ATOM 0 HD3 PRO A 15 8.573 -11.494 -18.709 1.00 21.01 H new ATOM 254 N LYS A 16 6.253 -11.864 -22.555 1.00 64.12 N ATOM 255 CA LYS A 16 5.314 -12.315 -23.575 1.00 33.33 C ATOM 256 C LYS A 16 4.735 -11.132 -24.343 1.00 52.32 C ATOM 257 O LYS A 16 4.328 -11.268 -25.497 1.00 33.11 O ATOM 258 CB LYS A 16 4.183 -13.123 -22.934 1.00 11.14 C ATOM 259 CG LYS A 16 3.478 -12.392 -21.804 1.00 51.12 C ATOM 260 CD LYS A 16 2.700 -13.351 -20.919 1.00 73.01 C ATOM 261 CE LYS A 16 1.452 -13.868 -21.619 1.00 63.13 C ATOM 262 NZ LYS A 16 1.723 -15.116 -22.385 1.00 21.52 N ATOM 0 H LYS A 16 6.026 -12.170 -21.609 1.00 64.12 H new ATOM 0 HA LYS A 16 5.855 -12.951 -24.276 1.00 33.33 H new ATOM 0 HB2 LYS A 16 3.452 -13.381 -23.701 1.00 11.14 H new ATOM 0 HB3 LYS A 16 4.588 -14.060 -22.552 1.00 11.14 H new ATOM 0 HG2 LYS A 16 4.212 -11.855 -21.203 1.00 51.12 H new ATOM 0 HG3 LYS A 16 2.799 -11.647 -22.219 1.00 51.12 H new ATOM 0 HD2 LYS A 16 3.337 -14.191 -20.642 1.00 73.01 H new ATOM 0 HD3 LYS A 16 2.418 -12.847 -19.995 1.00 73.01 H new ATOM 0 HE2 LYS A 16 0.673 -14.057 -20.880 1.00 63.13 H new ATOM 0 HE3 LYS A 16 1.071 -13.102 -22.295 1.00 63.13 H new ATOM 0 HZ1 LYS A 16 1.431 -14.986 -23.375 1.00 21.52 H new ATOM 0 HZ2 LYS A 16 2.740 -15.331 -22.350 1.00 21.52 H new ATOM 0 HZ3 LYS A 16 1.188 -15.903 -21.966 1.00 21.52 H new ATOM 276 N ARG A 17 4.703 -9.971 -23.697 1.00 12.13 N ATOM 277 CA ARG A 17 4.174 -8.764 -24.320 1.00 1.41 C ATOM 278 C ARG A 17 5.175 -7.616 -24.218 1.00 33.05 C ATOM 279 O ARG A 17 5.301 -6.806 -25.136 1.00 1.12 O ATOM 280 CB ARG A 17 2.852 -8.362 -23.663 1.00 41.03 C ATOM 281 CG ARG A 17 1.747 -9.390 -23.841 1.00 52.00 C ATOM 282 CD ARG A 17 1.232 -9.412 -25.272 1.00 33.53 C ATOM 283 NE ARG A 17 0.350 -8.283 -25.554 1.00 10.12 N ATOM 284 CZ ARG A 17 -0.310 -8.133 -26.697 1.00 63.40 C ATOM 285 NH1 ARG A 17 -0.188 -9.037 -27.660 1.00 32.04 N ATOM 286 NH2 ARG A 17 -1.094 -7.078 -26.879 1.00 24.30 N ATOM 0 H ARG A 17 5.037 -9.841 -22.742 1.00 12.13 H new ATOM 0 HA ARG A 17 3.998 -8.977 -25.374 1.00 1.41 H new ATOM 0 HB2 ARG A 17 3.019 -8.201 -22.598 1.00 41.03 H new ATOM 0 HB3 ARG A 17 2.523 -7.411 -24.081 1.00 41.03 H new ATOM 0 HG2 ARG A 17 2.121 -10.378 -23.572 1.00 52.00 H new ATOM 0 HG3 ARG A 17 0.926 -9.164 -23.161 1.00 52.00 H new ATOM 0 HD2 ARG A 17 2.076 -9.393 -25.961 1.00 33.53 H new ATOM 0 HD3 ARG A 17 0.696 -10.344 -25.450 1.00 33.53 H new ATOM 0 HE ARG A 17 0.234 -7.570 -24.834 1.00 10.12 H new ATOM 0 HH11 ARG A 17 0.414 -9.849 -27.524 1.00 32.04 H new ATOM 0 HH12 ARG A 17 -0.696 -8.920 -28.537 1.00 32.04 H new ATOM 0 HH21 ARG A 17 -1.190 -6.381 -26.141 1.00 24.30 H new ATOM 0 HH22 ARG A 17 -1.600 -6.964 -27.757 1.00 24.30 H new ATOM 300 N ARG A 18 5.882 -7.554 -23.094 1.00 45.44 N ATOM 301 CA ARG A 18 6.870 -6.505 -22.871 1.00 41.43 C ATOM 302 C ARG A 18 8.193 -6.850 -23.549 1.00 54.15 C ATOM 303 O ARG A 18 8.272 -7.797 -24.333 1.00 3.35 O ATOM 304 CB ARG A 18 7.093 -6.295 -21.372 1.00 52.13 C ATOM 305 CG ARG A 18 5.804 -6.153 -20.579 1.00 61.11 C ATOM 306 CD ARG A 18 5.112 -4.832 -20.873 1.00 55.53 C ATOM 307 NE ARG A 18 6.017 -3.695 -20.728 1.00 50.13 N ATOM 308 CZ ARG A 18 5.803 -2.509 -21.287 1.00 41.14 C ATOM 309 NH1 ARG A 18 4.720 -2.305 -22.024 1.00 72.53 N ATOM 310 NH2 ARG A 18 6.674 -1.523 -21.109 1.00 75.52 N ATOM 0 H ARG A 18 5.789 -8.217 -22.324 1.00 45.44 H new ATOM 0 HA ARG A 18 6.487 -5.582 -23.308 1.00 41.43 H new ATOM 0 HB2 ARG A 18 7.662 -7.136 -20.977 1.00 52.13 H new ATOM 0 HB3 ARG A 18 7.700 -5.402 -21.225 1.00 52.13 H new ATOM 0 HG2 ARG A 18 5.134 -6.978 -20.821 1.00 61.11 H new ATOM 0 HG3 ARG A 18 6.022 -6.222 -19.513 1.00 61.11 H new ATOM 0 HD2 ARG A 18 4.712 -4.850 -21.887 1.00 55.53 H new ATOM 0 HD3 ARG A 18 4.265 -4.709 -20.199 1.00 55.53 H new ATOM 0 HE ARG A 18 6.860 -3.818 -20.167 1.00 50.13 H new ATOM 0 HH11 ARG A 18 4.048 -3.060 -22.163 1.00 72.53 H new ATOM 0 HH12 ARG A 18 4.559 -1.393 -22.452 1.00 72.53 H new ATOM 0 HH21 ARG A 18 7.508 -1.676 -20.543 1.00 75.52 H new ATOM 0 HH22 ARG A 18 6.509 -0.613 -21.539 1.00 75.52 H new ATOM 324 N PHE A 19 9.228 -6.076 -23.244 1.00 4.53 N ATOM 325 CA PHE A 19 10.547 -6.298 -23.825 1.00 23.14 C ATOM 326 C PHE A 19 11.591 -6.525 -22.734 1.00 54.23 C ATOM 327 O PHE A 19 11.475 -5.994 -21.630 1.00 0.53 O ATOM 328 CB PHE A 19 10.953 -5.106 -24.694 1.00 74.43 C ATOM 329 CG PHE A 19 10.660 -3.776 -24.062 1.00 42.20 C ATOM 330 CD1 PHE A 19 11.594 -3.163 -23.242 1.00 64.23 C ATOM 331 CD2 PHE A 19 9.451 -3.137 -24.288 1.00 25.43 C ATOM 332 CE1 PHE A 19 11.327 -1.939 -22.659 1.00 23.34 C ATOM 333 CE2 PHE A 19 9.179 -1.913 -23.707 1.00 51.00 C ATOM 334 CZ PHE A 19 10.119 -1.313 -22.892 1.00 53.32 C ATOM 0 H PHE A 19 9.179 -5.289 -22.597 1.00 4.53 H new ATOM 0 HA PHE A 19 10.496 -7.192 -24.447 1.00 23.14 H new ATOM 0 HB2 PHE A 19 12.020 -5.170 -24.909 1.00 74.43 H new ATOM 0 HB3 PHE A 19 10.431 -5.168 -25.649 1.00 74.43 H new ATOM 0 HD1 PHE A 19 12.541 -3.647 -23.057 1.00 64.23 H new ATOM 0 HD2 PHE A 19 8.713 -3.601 -24.926 1.00 25.43 H new ATOM 0 HE1 PHE A 19 12.063 -1.472 -22.021 1.00 23.34 H new ATOM 0 HE2 PHE A 19 8.233 -1.426 -23.890 1.00 51.00 H new ATOM 0 HZ PHE A 19 9.909 -0.356 -22.438 1.00 53.32 H new ATOM 344 N ARG A 20 12.608 -7.318 -23.053 1.00 44.42 N ATOM 345 CA ARG A 20 13.671 -7.617 -22.101 1.00 44.44 C ATOM 346 C ARG A 20 14.280 -6.333 -21.546 1.00 5.44 C ATOM 347 O ARG A 20 14.260 -5.289 -22.199 1.00 75.54 O ATOM 348 CB ARG A 20 14.758 -8.463 -22.767 1.00 41.31 C ATOM 349 CG ARG A 20 15.153 -9.690 -21.962 1.00 2.11 C ATOM 350 CD ARG A 20 14.462 -10.942 -22.479 1.00 13.31 C ATOM 351 NE ARG A 20 15.419 -11.970 -22.879 1.00 15.03 N ATOM 352 CZ ARG A 20 16.041 -11.979 -24.052 1.00 53.53 C ATOM 353 NH1 ARG A 20 15.808 -11.018 -24.937 1.00 21.44 N ATOM 354 NH2 ARG A 20 16.898 -12.949 -24.343 1.00 40.41 N ATOM 0 H ARG A 20 12.719 -7.765 -23.963 1.00 44.42 H new ATOM 0 HA ARG A 20 13.237 -8.180 -21.275 1.00 44.44 H new ATOM 0 HB2 ARG A 20 14.409 -8.780 -23.749 1.00 41.31 H new ATOM 0 HB3 ARG A 20 15.641 -7.844 -22.927 1.00 41.31 H new ATOM 0 HG2 ARG A 20 16.234 -9.824 -22.008 1.00 2.11 H new ATOM 0 HG3 ARG A 20 14.895 -9.537 -20.914 1.00 2.11 H new ATOM 0 HD2 ARG A 20 13.805 -11.339 -21.705 1.00 13.31 H new ATOM 0 HD3 ARG A 20 13.832 -10.683 -23.330 1.00 13.31 H new ATOM 0 HE ARG A 20 15.621 -12.723 -22.221 1.00 15.03 H new ATOM 0 HH11 ARG A 20 15.150 -10.270 -24.717 1.00 21.44 H new ATOM 0 HH12 ARG A 20 16.287 -11.027 -25.837 1.00 21.44 H new ATOM 0 HH21 ARG A 20 17.080 -13.689 -23.665 1.00 40.41 H new ATOM 0 HH22 ARG A 20 17.375 -12.955 -25.245 1.00 40.41 H new ATOM 368 N PHE A 21 14.822 -6.416 -20.335 1.00 30.41 N ATOM 369 CA PHE A 21 15.436 -5.261 -19.690 1.00 74.33 C ATOM 370 C PHE A 21 16.878 -5.562 -19.295 1.00 5.12 C ATOM 371 O PHE A 21 17.204 -5.654 -18.111 1.00 2.13 O ATOM 372 CB PHE A 21 14.631 -4.853 -18.455 1.00 11.32 C ATOM 373 CG PHE A 21 13.147 -4.834 -18.686 1.00 12.45 C ATOM 374 CD1 PHE A 21 12.567 -3.851 -19.473 1.00 24.35 C ATOM 375 CD2 PHE A 21 12.331 -5.798 -18.116 1.00 2.11 C ATOM 376 CE1 PHE A 21 11.202 -3.831 -19.686 1.00 1.03 C ATOM 377 CE2 PHE A 21 10.965 -5.783 -18.326 1.00 21.01 C ATOM 378 CZ PHE A 21 10.400 -4.799 -19.113 1.00 0.42 C ATOM 0 H PHE A 21 14.848 -7.272 -19.780 1.00 30.41 H new ATOM 0 HA PHE A 21 15.438 -4.436 -20.403 1.00 74.33 H new ATOM 0 HB2 PHE A 21 14.855 -5.542 -17.641 1.00 11.32 H new ATOM 0 HB3 PHE A 21 14.953 -3.863 -18.132 1.00 11.32 H new ATOM 0 HD1 PHE A 21 13.189 -3.092 -19.925 1.00 24.35 H new ATOM 0 HD2 PHE A 21 12.768 -6.570 -17.500 1.00 2.11 H new ATOM 0 HE1 PHE A 21 10.762 -3.059 -20.300 1.00 1.03 H new ATOM 0 HE2 PHE A 21 10.340 -6.540 -17.875 1.00 21.01 H new ATOM 0 HZ PHE A 21 9.333 -4.786 -19.280 1.00 0.42 H new ATOM 388 N THR A 22 17.741 -5.715 -20.295 1.00 54.13 N ATOM 389 CA THR A 22 19.148 -6.007 -20.054 1.00 12.03 C ATOM 390 C THR A 22 19.798 -4.918 -19.209 1.00 1.45 C ATOM 391 O THR A 22 20.831 -5.142 -18.578 1.00 51.31 O ATOM 392 CB THR A 22 19.927 -6.150 -21.375 1.00 12.41 C ATOM 393 OG1 THR A 22 21.331 -6.236 -21.109 1.00 21.44 O ATOM 394 CG2 THR A 22 19.652 -4.970 -22.295 1.00 71.02 C ATOM 0 H THR A 22 17.489 -5.641 -21.281 1.00 54.13 H new ATOM 0 HA THR A 22 19.186 -6.953 -19.515 1.00 12.03 H new ATOM 0 HB THR A 22 19.595 -7.062 -21.870 1.00 12.41 H new ATOM 0 HG1 THR A 22 21.819 -6.328 -21.954 1.00 21.44 H new ATOM 0 HG21 THR A 22 20.213 -5.093 -23.222 1.00 71.02 H new ATOM 0 HG22 THR A 22 18.586 -4.924 -22.519 1.00 71.02 H new ATOM 0 HG23 THR A 22 19.960 -4.047 -21.804 1.00 71.02 H new ATOM 402 N ALA A 23 19.186 -3.738 -19.200 1.00 5.33 N ATOM 403 CA ALA A 23 19.705 -2.614 -18.429 1.00 60.32 C ATOM 404 C ALA A 23 21.133 -2.277 -18.844 1.00 1.20 C ATOM 405 O ALA A 23 21.966 -1.928 -18.008 1.00 71.25 O ATOM 406 CB ALA A 23 19.645 -2.923 -16.940 1.00 54.55 C ATOM 0 H ALA A 23 18.331 -3.536 -19.718 1.00 5.33 H new ATOM 0 HA ALA A 23 19.080 -1.745 -18.634 1.00 60.32 H new ATOM 0 HB1 ALA A 23 20.035 -2.076 -16.377 1.00 54.55 H new ATOM 0 HB2 ALA A 23 18.611 -3.108 -16.648 1.00 54.55 H new ATOM 0 HB3 ALA A 23 20.245 -3.808 -16.727 1.00 54.55 H new ATOM 412 N ASN A 24 21.409 -2.384 -20.140 1.00 0.32 N ATOM 413 CA ASN A 24 22.738 -2.091 -20.665 1.00 13.10 C ATOM 414 C ASN A 24 22.673 -1.001 -21.731 1.00 23.21 C ATOM 415 O ASN A 24 21.730 -0.946 -22.521 1.00 42.54 O ATOM 416 CB ASN A 24 23.368 -3.356 -21.251 1.00 33.25 C ATOM 417 CG ASN A 24 24.531 -3.049 -22.174 1.00 1.04 C ATOM 418 OD1 ASN A 24 25.685 -3.011 -21.745 1.00 54.01 O ATOM 419 ND2 ASN A 24 24.232 -2.827 -23.448 1.00 62.43 N ATOM 0 H ASN A 24 20.731 -2.671 -20.845 1.00 0.32 H new ATOM 0 HA ASN A 24 23.356 -1.733 -19.842 1.00 13.10 H new ATOM 0 HB2 ASN A 24 23.712 -3.997 -20.439 1.00 33.25 H new ATOM 0 HB3 ASN A 24 22.610 -3.915 -21.800 1.00 33.25 H new ATOM 0 HD21 ASN A 24 24.973 -2.615 -24.116 1.00 62.43 H new ATOM 0 HD22 ASN A 24 23.261 -2.869 -23.759 1.00 62.43 H new ATOM 426 N LEU A 25 23.682 -0.137 -21.747 1.00 61.23 N ATOM 427 CA LEU A 25 23.741 0.951 -22.717 1.00 4.42 C ATOM 428 C LEU A 25 24.805 0.680 -23.775 1.00 45.34 C ATOM 429 O LEU A 25 24.519 0.681 -24.973 1.00 12.45 O ATOM 430 CB LEU A 25 24.035 2.275 -22.009 1.00 42.31 C ATOM 431 CG LEU A 25 22.821 3.035 -21.474 1.00 74.50 C ATOM 432 CD1 LEU A 25 22.328 2.409 -20.178 1.00 64.33 C ATOM 433 CD2 LEU A 25 23.160 4.503 -21.264 1.00 54.11 C ATOM 0 H LEU A 25 24.470 -0.169 -21.100 1.00 61.23 H new ATOM 0 HA LEU A 25 22.772 1.017 -23.212 1.00 4.42 H new ATOM 0 HB2 LEU A 25 24.710 2.076 -21.176 1.00 42.31 H new ATOM 0 HB3 LEU A 25 24.568 2.925 -22.703 1.00 42.31 H new ATOM 0 HG LEU A 25 22.022 2.970 -22.212 1.00 74.50 H new ATOM 0 HD11 LEU A 25 21.464 2.963 -19.812 1.00 64.33 H new ATOM 0 HD12 LEU A 25 22.044 1.372 -20.360 1.00 64.33 H new ATOM 0 HD13 LEU A 25 23.123 2.442 -19.433 1.00 64.33 H new ATOM 0 HD21 LEU A 25 22.284 5.028 -20.883 1.00 54.11 H new ATOM 0 HD22 LEU A 25 23.975 4.589 -20.546 1.00 54.11 H new ATOM 0 HD23 LEU A 25 23.464 4.946 -22.213 1.00 54.11 H new ATOM 445 N SER A 26 26.034 0.446 -23.326 1.00 2.53 N ATOM 446 CA SER A 26 27.142 0.175 -24.234 1.00 40.14 C ATOM 447 C SER A 26 27.025 -1.224 -24.831 1.00 30.32 C ATOM 448 O SER A 26 26.845 -2.204 -24.110 1.00 22.05 O ATOM 449 CB SER A 26 28.477 0.320 -23.502 1.00 23.41 C ATOM 450 OG SER A 26 28.796 1.683 -23.286 1.00 53.41 O ATOM 0 H SER A 26 26.287 0.439 -22.338 1.00 2.53 H new ATOM 0 HA SER A 26 27.101 0.902 -25.045 1.00 40.14 H new ATOM 0 HB2 SER A 26 28.429 -0.201 -22.546 1.00 23.41 H new ATOM 0 HB3 SER A 26 29.268 -0.154 -24.084 1.00 23.41 H new ATOM 0 HG SER A 26 29.653 1.748 -22.815 1.00 53.41 H new TER 456 SER A 26