USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 342 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 ALA N :NH3+ 134:sc= 0.0211 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0.35) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00361 K(o=-0.0036,f=-1.5!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -113:sc= -0.394 (180deg=-1.55!) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.491 USER MOD Single : A 27 TYR OH : rot 110:sc= -0.399 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 89:sc= 1.14 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -139:sc= -0.143 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0444) USER MOD Single : A 42 GLN : amide:sc=-0.00586 X(o=-0.0059,f=0) USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.0037) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.137 -2.919 -0.085 1.00 71.05 N ATOM 2 CA ALA A 1 2.140 -1.870 -0.223 1.00 20.51 C ATOM 3 C ALA A 1 3.312 -2.341 -1.077 1.00 43.22 C ATOM 4 O ALA A 1 3.724 -3.498 -0.999 1.00 63.35 O ATOM 5 CB ALA A 1 2.628 -1.424 1.147 1.00 24.43 C ATOM 0 H1 ALA A 1 0.844 -2.991 0.910 1.00 71.05 H new ATOM 0 H2 ALA A 1 0.311 -2.689 -0.673 1.00 71.05 H new ATOM 0 H3 ALA A 1 1.539 -3.827 -0.394 1.00 71.05 H new ATOM 0 HA ALA A 1 1.676 -1.021 -0.725 1.00 20.51 H new ATOM 0 HB1 ALA A 1 3.377 -0.640 1.029 1.00 24.43 H new ATOM 0 HB2 ALA A 1 1.788 -1.039 1.725 1.00 24.43 H new ATOM 0 HB3 ALA A 1 3.070 -2.272 1.670 1.00 24.43 H new ATOM 11 N ASP A 2 3.845 -1.437 -1.892 1.00 13.31 N ATOM 12 CA ASP A 2 4.970 -1.759 -2.761 1.00 64.30 C ATOM 13 C ASP A 2 6.213 -0.974 -2.354 1.00 64.13 C ATOM 14 O ASP A 2 6.194 0.255 -2.304 1.00 62.11 O ATOM 15 CB ASP A 2 4.618 -1.461 -4.219 1.00 62.33 C ATOM 16 CG ASP A 2 3.703 -2.510 -4.820 1.00 23.30 C ATOM 17 OD1 ASP A 2 2.486 -2.464 -4.545 1.00 53.42 O ATOM 18 OD2 ASP A 2 4.205 -3.377 -5.565 1.00 74.45 O ATOM 0 H ASP A 2 3.515 -0.475 -1.969 1.00 13.31 H new ATOM 0 HA ASP A 2 5.184 -2.823 -2.658 1.00 64.30 H new ATOM 0 HB2 ASP A 2 4.137 -0.485 -4.281 1.00 62.33 H new ATOM 0 HB3 ASP A 2 5.534 -1.403 -4.806 1.00 62.33 H new ATOM 23 N ASN A 3 7.293 -1.693 -2.064 1.00 33.33 N ATOM 24 CA ASN A 3 8.545 -1.064 -1.659 1.00 54.24 C ATOM 25 C ASN A 3 9.296 -0.519 -2.871 1.00 34.24 C ATOM 26 O ASN A 3 10.032 -1.247 -3.537 1.00 50.54 O ATOM 27 CB ASN A 3 9.424 -2.065 -0.908 1.00 71.51 C ATOM 28 CG ASN A 3 9.182 -2.038 0.589 1.00 63.13 C ATOM 29 OD1 ASN A 3 8.041 -2.100 1.046 1.00 72.23 O ATOM 30 ND2 ASN A 3 10.259 -1.944 1.360 1.00 21.51 N ATOM 0 H ASN A 3 7.326 -2.712 -2.102 1.00 33.33 H new ATOM 0 HA ASN A 3 8.307 -0.232 -0.996 1.00 54.24 H new ATOM 0 HB2 ASN A 3 9.231 -3.069 -1.286 1.00 71.51 H new ATOM 0 HB3 ASN A 3 10.473 -1.845 -1.108 1.00 71.51 H new ATOM 0 HD21 ASN A 3 10.159 -1.921 2.375 1.00 21.51 H new ATOM 0 HD22 ASN A 3 11.186 -1.895 0.937 1.00 21.51 H new ATOM 37 N LYS A 4 9.105 0.766 -3.149 1.00 74.25 N ATOM 38 CA LYS A 4 9.764 1.410 -4.279 1.00 4.43 C ATOM 39 C LYS A 4 11.281 1.305 -4.155 1.00 61.03 C ATOM 40 O LYS A 4 11.996 1.282 -5.158 1.00 13.41 O ATOM 41 CB LYS A 4 9.350 2.881 -4.366 1.00 42.12 C ATOM 42 CG LYS A 4 7.849 3.085 -4.469 1.00 74.04 C ATOM 43 CD LYS A 4 7.365 2.953 -5.904 1.00 23.10 C ATOM 44 CE LYS A 4 6.316 4.002 -6.237 1.00 41.55 C ATOM 45 NZ LYS A 4 5.428 3.565 -7.350 1.00 33.24 N ATOM 0 H LYS A 4 8.499 1.382 -2.607 1.00 74.25 H new ATOM 0 HA LYS A 4 9.454 0.897 -5.189 1.00 4.43 H new ATOM 0 HB2 LYS A 4 9.720 3.407 -3.486 1.00 42.12 H new ATOM 0 HB3 LYS A 4 9.830 3.334 -5.233 1.00 42.12 H new ATOM 0 HG2 LYS A 4 7.338 2.354 -3.843 1.00 74.04 H new ATOM 0 HG3 LYS A 4 7.588 4.071 -4.085 1.00 74.04 H new ATOM 0 HD2 LYS A 4 8.210 3.053 -6.585 1.00 23.10 H new ATOM 0 HD3 LYS A 4 6.948 1.958 -6.058 1.00 23.10 H new ATOM 0 HE2 LYS A 4 5.714 4.208 -5.352 1.00 41.55 H new ATOM 0 HE3 LYS A 4 6.809 4.935 -6.511 1.00 41.55 H new ATOM 0 HZ1 LYS A 4 4.727 4.307 -7.547 1.00 33.24 H new ATOM 0 HZ2 LYS A 4 5.999 3.393 -8.202 1.00 33.24 H new ATOM 0 HZ3 LYS A 4 4.938 2.689 -7.079 1.00 33.24 H new ATOM 59 N CYS A 5 11.766 1.239 -2.920 1.00 45.21 N ATOM 60 CA CYS A 5 13.198 1.135 -2.665 1.00 61.11 C ATOM 61 C CYS A 5 13.707 -0.267 -2.987 1.00 22.20 C ATOM 62 O CYS A 5 14.885 -0.456 -3.287 1.00 64.13 O ATOM 63 CB CYS A 5 13.504 1.478 -1.206 1.00 34.23 C ATOM 64 SG CYS A 5 12.628 0.433 0.003 1.00 53.14 S ATOM 0 H CYS A 5 11.188 1.256 -2.080 1.00 45.21 H new ATOM 0 HA CYS A 5 13.710 1.846 -3.313 1.00 61.11 H new ATOM 0 HB2 CYS A 5 14.577 1.386 -1.040 1.00 34.23 H new ATOM 0 HB3 CYS A 5 13.242 2.521 -1.026 1.00 34.23 H new ATOM 69 N GLU A 6 12.810 -1.246 -2.922 1.00 30.01 N ATOM 70 CA GLU A 6 13.169 -2.630 -3.206 1.00 30.50 C ATOM 71 C GLU A 6 13.700 -2.774 -4.629 1.00 44.33 C ATOM 72 O GLU A 6 14.569 -3.602 -4.898 1.00 61.22 O ATOM 73 CB GLU A 6 11.959 -3.546 -3.007 1.00 51.52 C ATOM 74 CG GLU A 6 12.258 -5.014 -3.261 1.00 13.43 C ATOM 75 CD GLU A 6 12.478 -5.794 -1.979 1.00 51.22 C ATOM 76 OE1 GLU A 6 11.530 -5.889 -1.172 1.00 5.15 O ATOM 77 OE2 GLU A 6 13.599 -6.310 -1.785 1.00 14.44 O ATOM 0 H GLU A 6 11.830 -1.106 -2.675 1.00 30.01 H new ATOM 0 HA GLU A 6 13.956 -2.923 -2.511 1.00 30.50 H new ATOM 0 HB2 GLU A 6 11.590 -3.430 -1.988 1.00 51.52 H new ATOM 0 HB3 GLU A 6 11.158 -3.226 -3.674 1.00 51.52 H new ATOM 0 HG2 GLU A 6 11.432 -5.459 -3.815 1.00 13.43 H new ATOM 0 HG3 GLU A 6 13.145 -5.097 -3.889 1.00 13.43 H new ATOM 84 N ASN A 7 13.171 -1.960 -5.537 1.00 51.00 N ATOM 85 CA ASN A 7 13.590 -1.996 -6.933 1.00 64.23 C ATOM 86 C ASN A 7 14.598 -0.889 -7.227 1.00 62.14 C ATOM 87 O ASN A 7 15.436 -1.019 -8.120 1.00 32.21 O ATOM 88 CB ASN A 7 12.378 -1.856 -7.856 1.00 12.44 C ATOM 89 CG ASN A 7 12.759 -1.896 -9.323 1.00 25.42 C ATOM 90 OD1 ASN A 7 13.465 -2.802 -9.767 1.00 62.10 O ATOM 91 ND2 ASN A 7 12.293 -0.912 -10.083 1.00 25.22 N ATOM 0 H ASN A 7 12.451 -1.267 -5.331 1.00 51.00 H new ATOM 0 HA ASN A 7 14.069 -2.958 -7.118 1.00 64.23 H new ATOM 0 HB2 ASN A 7 11.670 -2.658 -7.646 1.00 12.44 H new ATOM 0 HB3 ASN A 7 11.868 -0.917 -7.642 1.00 12.44 H new ATOM 0 HD21 ASN A 7 12.517 -0.886 -11.078 1.00 25.22 H new ATOM 0 HD22 ASN A 7 11.711 -0.182 -9.672 1.00 25.22 H new ATOM 98 N SER A 8 14.511 0.200 -6.470 1.00 32.31 N ATOM 99 CA SER A 8 15.413 1.331 -6.651 1.00 14.20 C ATOM 100 C SER A 8 16.499 1.337 -5.580 1.00 63.51 C ATOM 101 O SER A 8 16.215 1.487 -4.391 1.00 40.21 O ATOM 102 CB SER A 8 14.631 2.646 -6.607 1.00 70.40 C ATOM 103 OG SER A 8 14.119 2.977 -7.886 1.00 13.30 O ATOM 0 H SER A 8 13.825 0.323 -5.725 1.00 32.31 H new ATOM 0 HA SER A 8 15.889 1.231 -7.626 1.00 14.20 H new ATOM 0 HB2 SER A 8 13.811 2.561 -5.894 1.00 70.40 H new ATOM 0 HB3 SER A 8 15.280 3.447 -6.253 1.00 70.40 H new ATOM 0 HG SER A 8 13.622 3.820 -7.831 1.00 13.30 H new ATOM 109 N LEU A 9 17.745 1.171 -6.010 1.00 23.00 N ATOM 110 CA LEU A 9 18.877 1.156 -5.089 1.00 53.52 C ATOM 111 C LEU A 9 19.100 2.536 -4.479 1.00 13.43 C ATOM 112 O LEU A 9 19.473 2.657 -3.312 1.00 21.22 O ATOM 113 CB LEU A 9 20.143 0.696 -5.813 1.00 70.04 C ATOM 114 CG LEU A 9 20.801 1.724 -6.734 1.00 50.04 C ATOM 115 CD1 LEU A 9 21.835 2.538 -5.973 1.00 1.42 C ATOM 116 CD2 LEU A 9 21.438 1.036 -7.933 1.00 24.13 C ATOM 0 H LEU A 9 17.997 1.045 -6.990 1.00 23.00 H new ATOM 0 HA LEU A 9 18.651 0.455 -4.285 1.00 53.52 H new ATOM 0 HB2 LEU A 9 20.874 0.388 -5.065 1.00 70.04 H new ATOM 0 HB3 LEU A 9 19.899 -0.187 -6.403 1.00 70.04 H new ATOM 0 HG LEU A 9 20.030 2.403 -7.098 1.00 50.04 H new ATOM 0 HD11 LEU A 9 22.293 3.264 -6.645 1.00 1.42 H new ATOM 0 HD12 LEU A 9 21.351 3.061 -5.148 1.00 1.42 H new ATOM 0 HD13 LEU A 9 22.604 1.873 -5.580 1.00 1.42 H new ATOM 0 HD21 LEU A 9 21.901 1.783 -8.577 1.00 24.13 H new ATOM 0 HD22 LEU A 9 22.197 0.333 -7.589 1.00 24.13 H new ATOM 0 HD23 LEU A 9 20.673 0.498 -8.493 1.00 24.13 H new ATOM 128 N ARG A 10 18.866 3.575 -5.275 1.00 23.32 N ATOM 129 CA ARG A 10 19.041 4.946 -4.812 1.00 53.34 C ATOM 130 C ARG A 10 18.029 5.285 -3.721 1.00 61.03 C ATOM 131 O ARG A 10 18.379 5.872 -2.697 1.00 51.25 O ATOM 132 CB ARG A 10 18.893 5.923 -5.980 1.00 45.33 C ATOM 133 CG ARG A 10 20.215 6.295 -6.634 1.00 15.04 C ATOM 134 CD ARG A 10 20.068 7.511 -7.534 1.00 52.43 C ATOM 135 NE ARG A 10 19.902 8.743 -6.768 1.00 4.43 N ATOM 136 CZ ARG A 10 20.906 9.379 -6.172 1.00 74.32 C ATOM 137 NH1 ARG A 10 22.140 8.901 -6.255 1.00 75.11 N ATOM 138 NH2 ARG A 10 20.675 10.495 -5.493 1.00 24.25 N ATOM 0 H ARG A 10 18.555 3.493 -6.243 1.00 23.32 H new ATOM 0 HA ARG A 10 20.044 5.037 -4.395 1.00 53.34 H new ATOM 0 HB2 ARG A 10 18.237 5.482 -6.731 1.00 45.33 H new ATOM 0 HB3 ARG A 10 18.405 6.830 -5.624 1.00 45.33 H new ATOM 0 HG2 ARG A 10 20.959 6.499 -5.864 1.00 15.04 H new ATOM 0 HG3 ARG A 10 20.584 5.451 -7.218 1.00 15.04 H new ATOM 0 HD2 ARG A 10 20.947 7.597 -8.173 1.00 52.43 H new ATOM 0 HD3 ARG A 10 19.209 7.374 -8.191 1.00 52.43 H new ATOM 0 HE ARG A 10 18.965 9.137 -6.686 1.00 4.43 H new ATOM 0 HH11 ARG A 10 22.321 8.044 -6.777 1.00 75.11 H new ATOM 0 HH12 ARG A 10 22.909 9.391 -5.797 1.00 75.11 H new ATOM 0 HH21 ARG A 10 19.727 10.865 -5.428 1.00 24.25 H new ATOM 0 HH22 ARG A 10 21.446 10.983 -5.036 1.00 24.25 H new ATOM 152 N ARG A 11 16.774 4.911 -3.948 1.00 42.15 N ATOM 153 CA ARG A 11 15.712 5.177 -2.986 1.00 72.30 C ATOM 154 C ARG A 11 15.986 4.467 -1.664 1.00 23.35 C ATOM 155 O ARG A 11 15.649 4.974 -0.595 1.00 5.55 O ATOM 156 CB ARG A 11 14.362 4.728 -3.548 1.00 34.53 C ATOM 157 CG ARG A 11 13.192 5.003 -2.617 1.00 4.44 C ATOM 158 CD ARG A 11 12.645 6.409 -2.811 1.00 73.43 C ATOM 159 NE ARG A 11 11.588 6.449 -3.818 1.00 53.42 N ATOM 160 CZ ARG A 11 11.144 7.572 -4.373 1.00 65.14 C ATOM 161 NH1 ARG A 11 11.664 8.740 -4.022 1.00 25.44 N ATOM 162 NH2 ARG A 11 10.179 7.528 -5.283 1.00 24.50 N ATOM 0 H ARG A 11 16.468 4.423 -4.790 1.00 42.15 H new ATOM 0 HA ARG A 11 15.683 6.251 -2.803 1.00 72.30 H new ATOM 0 HB2 ARG A 11 14.187 5.234 -4.497 1.00 34.53 H new ATOM 0 HB3 ARG A 11 14.403 3.660 -3.760 1.00 34.53 H new ATOM 0 HG2 ARG A 11 12.401 4.275 -2.800 1.00 4.44 H new ATOM 0 HG3 ARG A 11 13.511 4.875 -1.583 1.00 4.44 H new ATOM 0 HD2 ARG A 11 12.257 6.781 -1.863 1.00 73.43 H new ATOM 0 HD3 ARG A 11 13.455 7.076 -3.108 1.00 73.43 H new ATOM 0 HE ARG A 11 11.168 5.567 -4.111 1.00 53.42 H new ATOM 0 HH11 ARG A 11 12.407 8.778 -3.324 1.00 25.44 H new ATOM 0 HH12 ARG A 11 11.321 9.600 -4.450 1.00 25.44 H new ATOM 0 HH21 ARG A 11 9.777 6.632 -5.557 1.00 24.50 H new ATOM 0 HH22 ARG A 11 9.839 8.391 -5.708 1.00 24.50 H new ATOM 176 N GLU A 12 16.599 3.290 -1.746 1.00 21.14 N ATOM 177 CA GLU A 12 16.917 2.510 -0.555 1.00 0.30 C ATOM 178 C GLU A 12 18.056 3.155 0.230 1.00 51.34 C ATOM 179 O GLU A 12 17.975 3.307 1.449 1.00 44.21 O ATOM 180 CB GLU A 12 17.296 1.079 -0.942 1.00 11.15 C ATOM 181 CG GLU A 12 17.066 0.068 0.169 1.00 70.32 C ATOM 182 CD GLU A 12 18.283 -0.113 1.055 1.00 1.50 C ATOM 183 OE1 GLU A 12 19.153 -0.938 0.706 1.00 21.13 O ATOM 184 OE2 GLU A 12 18.366 0.571 2.097 1.00 52.14 O ATOM 0 H GLU A 12 16.885 2.856 -2.624 1.00 21.14 H new ATOM 0 HA GLU A 12 16.031 2.485 0.079 1.00 0.30 H new ATOM 0 HB2 GLU A 12 16.718 0.783 -1.817 1.00 11.15 H new ATOM 0 HB3 GLU A 12 18.347 1.056 -1.231 1.00 11.15 H new ATOM 0 HG2 GLU A 12 16.222 0.390 0.779 1.00 70.32 H new ATOM 0 HG3 GLU A 12 16.794 -0.892 -0.269 1.00 70.32 H new ATOM 191 N ILE A 13 19.115 3.532 -0.479 1.00 23.24 N ATOM 192 CA ILE A 13 20.270 4.160 0.151 1.00 50.53 C ATOM 193 C ILE A 13 19.908 5.527 0.723 1.00 21.22 C ATOM 194 O ILE A 13 20.452 5.947 1.743 1.00 4.55 O ATOM 195 CB ILE A 13 21.433 4.325 -0.845 1.00 4.32 C ATOM 196 CG1 ILE A 13 21.850 2.964 -1.406 1.00 54.34 C ATOM 197 CG2 ILE A 13 22.614 5.010 -0.172 1.00 34.03 C ATOM 198 CD1 ILE A 13 22.620 3.056 -2.705 1.00 54.32 C ATOM 0 H ILE A 13 19.197 3.414 -1.489 1.00 23.24 H new ATOM 0 HA ILE A 13 20.586 3.502 0.960 1.00 50.53 H new ATOM 0 HB ILE A 13 21.097 4.951 -1.672 1.00 4.32 H new ATOM 0 HG12 ILE A 13 22.461 2.447 -0.666 1.00 54.34 H new ATOM 0 HG13 ILE A 13 20.959 2.356 -1.564 1.00 54.34 H new ATOM 0 HG21 ILE A 13 23.428 5.119 -0.889 1.00 34.03 H new ATOM 0 HG22 ILE A 13 22.309 5.994 0.184 1.00 34.03 H new ATOM 0 HG23 ILE A 13 22.952 4.408 0.671 1.00 34.03 H new ATOM 0 HD11 ILE A 13 22.883 2.054 -3.044 1.00 54.32 H new ATOM 0 HD12 ILE A 13 22.003 3.544 -3.460 1.00 54.32 H new ATOM 0 HD13 ILE A 13 23.529 3.636 -2.549 1.00 54.32 H new ATOM 210 N ALA A 14 18.984 6.214 0.060 1.00 43.32 N ATOM 211 CA ALA A 14 18.546 7.532 0.505 1.00 63.55 C ATOM 212 C ALA A 14 17.732 7.434 1.790 1.00 4.24 C ATOM 213 O ALA A 14 17.821 8.301 2.660 1.00 0.15 O ATOM 214 CB ALA A 14 17.734 8.214 -0.586 1.00 71.32 C ATOM 0 H ALA A 14 18.524 5.880 -0.787 1.00 43.32 H new ATOM 0 HA ALA A 14 19.432 8.132 0.712 1.00 63.55 H new ATOM 0 HB1 ALA A 14 17.413 9.197 -0.240 1.00 71.32 H new ATOM 0 HB2 ALA A 14 18.347 8.326 -1.480 1.00 71.32 H new ATOM 0 HB3 ALA A 14 16.858 7.608 -0.820 1.00 71.32 H new ATOM 220 N CYS A 15 16.939 6.374 1.904 1.00 10.42 N ATOM 221 CA CYS A 15 16.108 6.164 3.083 1.00 32.22 C ATOM 222 C CYS A 15 16.953 5.711 4.270 1.00 33.15 C ATOM 223 O CYS A 15 16.695 6.092 5.411 1.00 14.52 O ATOM 224 CB CYS A 15 15.023 5.126 2.789 1.00 21.45 C ATOM 225 SG CYS A 15 13.470 5.833 2.151 1.00 24.31 S ATOM 0 H CYS A 15 16.854 5.647 1.194 1.00 10.42 H new ATOM 0 HA CYS A 15 15.635 7.112 3.337 1.00 32.22 H new ATOM 0 HB2 CYS A 15 15.408 4.409 2.064 1.00 21.45 H new ATOM 0 HB3 CYS A 15 14.809 4.571 3.703 1.00 21.45 H new ATOM 230 N GLY A 16 17.964 4.894 3.993 1.00 64.13 N ATOM 231 CA GLY A 16 18.832 4.402 5.047 1.00 0.40 C ATOM 232 C GLY A 16 19.461 5.524 5.850 1.00 34.44 C ATOM 233 O GLY A 16 19.498 5.469 7.079 1.00 22.33 O ATOM 0 H GLY A 16 18.198 4.564 3.057 1.00 64.13 H new ATOM 0 HA2 GLY A 16 18.259 3.758 5.715 1.00 0.40 H new ATOM 0 HA3 GLY A 16 19.618 3.788 4.609 1.00 0.40 H new ATOM 237 N GLN A 17 19.957 6.542 5.155 1.00 74.20 N ATOM 238 CA GLN A 17 20.589 7.679 5.812 1.00 11.45 C ATOM 239 C GLN A 17 19.574 8.465 6.636 1.00 50.31 C ATOM 240 O GLN A 17 19.762 8.678 7.834 1.00 31.32 O ATOM 241 CB GLN A 17 21.242 8.596 4.776 1.00 21.24 C ATOM 242 CG GLN A 17 22.367 7.931 4.000 1.00 43.32 C ATOM 243 CD GLN A 17 23.212 8.927 3.230 1.00 61.14 C ATOM 244 OE1 GLN A 17 23.068 10.139 3.394 1.00 61.34 O ATOM 245 NE2 GLN A 17 24.101 8.420 2.383 1.00 73.20 N ATOM 0 H GLN A 17 19.933 6.603 4.137 1.00 74.20 H new ATOM 0 HA GLN A 17 21.357 7.297 6.484 1.00 11.45 H new ATOM 0 HB2 GLN A 17 20.481 8.939 4.075 1.00 21.24 H new ATOM 0 HB3 GLN A 17 21.632 9.480 5.280 1.00 21.24 H new ATOM 0 HG2 GLN A 17 23.003 7.378 4.691 1.00 43.32 H new ATOM 0 HG3 GLN A 17 21.945 7.205 3.305 1.00 43.32 H new ATOM 0 HE21 GLN A 17 24.187 7.409 2.278 1.00 73.20 H new ATOM 0 HE22 GLN A 17 24.698 9.042 1.837 1.00 73.20 H new ATOM 254 N CYS A 18 18.498 8.895 5.986 1.00 51.53 N ATOM 255 CA CYS A 18 17.453 9.659 6.657 1.00 52.04 C ATOM 256 C CYS A 18 16.890 8.883 7.844 1.00 13.41 C ATOM 257 O CYS A 18 16.476 9.472 8.843 1.00 22.12 O ATOM 258 CB CYS A 18 16.329 9.997 5.675 1.00 70.10 C ATOM 259 SG CYS A 18 16.620 11.510 4.704 1.00 44.25 S ATOM 0 H CYS A 18 18.327 8.727 4.995 1.00 51.53 H new ATOM 0 HA CYS A 18 17.894 10.585 7.026 1.00 52.04 H new ATOM 0 HB2 CYS A 18 16.195 9.159 4.991 1.00 70.10 H new ATOM 0 HB3 CYS A 18 15.397 10.108 6.230 1.00 70.10 H new ATOM 264 N ARG A 19 16.877 7.560 7.727 1.00 65.41 N ATOM 265 CA ARG A 19 16.365 6.703 8.789 1.00 13.25 C ATOM 266 C ARG A 19 17.119 6.945 10.094 1.00 71.52 C ATOM 267 O ARG A 19 16.534 6.909 11.177 1.00 51.15 O ATOM 268 CB ARG A 19 16.478 5.232 8.387 1.00 21.31 C ATOM 269 CG ARG A 19 16.045 4.267 9.479 1.00 71.34 C ATOM 270 CD ARG A 19 16.404 2.831 9.128 1.00 52.23 C ATOM 271 NE ARG A 19 15.400 1.884 9.604 1.00 34.10 N ATOM 272 CZ ARG A 19 15.271 1.528 10.877 1.00 33.23 C ATOM 273 NH1 ARG A 19 16.078 2.038 11.797 1.00 40.12 N ATOM 274 NH2 ARG A 19 14.332 0.660 11.233 1.00 62.21 N ATOM 0 H ARG A 19 17.216 7.058 6.906 1.00 65.41 H new ATOM 0 HA ARG A 19 15.315 6.949 8.945 1.00 13.25 H new ATOM 0 HB2 ARG A 19 15.870 5.059 7.499 1.00 21.31 H new ATOM 0 HB3 ARG A 19 17.511 5.017 8.113 1.00 21.31 H new ATOM 0 HG2 ARG A 19 16.522 4.543 10.420 1.00 71.34 H new ATOM 0 HG3 ARG A 19 14.969 4.347 9.631 1.00 71.34 H new ATOM 0 HD2 ARG A 19 16.507 2.737 8.047 1.00 52.23 H new ATOM 0 HD3 ARG A 19 17.372 2.583 9.563 1.00 52.23 H new ATOM 0 HE ARG A 19 14.763 1.473 8.922 1.00 34.10 H new ATOM 0 HH11 ARG A 19 16.801 2.706 11.528 1.00 40.12 H new ATOM 0 HH12 ARG A 19 15.976 1.763 12.774 1.00 40.12 H new ATOM 0 HH21 ARG A 19 13.709 0.266 10.529 1.00 62.21 H new ATOM 0 HH22 ARG A 19 14.234 0.387 12.211 1.00 62.21 H new ATOM 288 N ASP A 20 18.420 7.189 9.982 1.00 12.12 N ATOM 289 CA ASP A 20 19.254 7.437 11.152 1.00 24.22 C ATOM 290 C ASP A 20 19.133 8.887 11.609 1.00 14.14 C ATOM 291 O ASP A 20 18.911 9.161 12.789 1.00 53.20 O ATOM 292 CB ASP A 20 20.715 7.108 10.842 1.00 64.31 C ATOM 293 CG ASP A 20 20.955 5.618 10.694 1.00 55.04 C ATOM 294 OD1 ASP A 20 20.830 4.893 11.703 1.00 3.43 O ATOM 295 OD2 ASP A 20 21.265 5.177 9.568 1.00 61.34 O ATOM 0 H ASP A 20 18.920 7.220 9.093 1.00 12.12 H new ATOM 0 HA ASP A 20 18.907 6.791 11.958 1.00 24.22 H new ATOM 0 HB2 ASP A 20 21.011 7.614 9.923 1.00 64.31 H new ATOM 0 HB3 ASP A 20 21.349 7.498 11.638 1.00 64.31 H new ATOM 300 N LYS A 21 19.280 9.813 10.668 1.00 5.11 N ATOM 301 CA LYS A 21 19.187 11.236 10.973 1.00 62.05 C ATOM 302 C LYS A 21 17.833 11.573 11.587 1.00 14.14 C ATOM 303 O LYS A 21 17.755 12.043 12.723 1.00 55.04 O ATOM 304 CB LYS A 21 19.404 12.065 9.705 1.00 43.13 C ATOM 305 CG LYS A 21 20.729 11.787 9.016 1.00 40.14 C ATOM 306 CD LYS A 21 21.826 12.706 9.525 1.00 4.33 C ATOM 307 CE LYS A 21 22.591 12.075 10.679 1.00 12.40 C ATOM 308 NZ LYS A 21 23.735 11.251 10.201 1.00 21.13 N ATOM 0 H LYS A 21 19.464 9.604 9.687 1.00 5.11 H new ATOM 0 HA LYS A 21 19.965 11.479 11.697 1.00 62.05 H new ATOM 0 HB2 LYS A 21 18.592 11.864 9.006 1.00 43.13 H new ATOM 0 HB3 LYS A 21 19.351 13.124 9.960 1.00 43.13 H new ATOM 0 HG2 LYS A 21 21.016 10.749 9.183 1.00 40.14 H new ATOM 0 HG3 LYS A 21 20.615 11.917 7.940 1.00 40.14 H new ATOM 0 HD2 LYS A 21 22.515 12.936 8.713 1.00 4.33 H new ATOM 0 HD3 LYS A 21 21.389 13.650 9.850 1.00 4.33 H new ATOM 0 HE2 LYS A 21 22.959 12.858 11.342 1.00 12.40 H new ATOM 0 HE3 LYS A 21 21.915 11.453 11.266 1.00 12.40 H new ATOM 0 HZ1 LYS A 21 24.231 10.839 11.017 1.00 21.13 H new ATOM 0 HZ2 LYS A 21 23.382 10.488 9.589 1.00 21.13 H new ATOM 0 HZ3 LYS A 21 24.393 11.850 9.663 1.00 21.13 H new ATOM 322 N VAL A 22 16.767 11.329 10.831 1.00 61.00 N ATOM 323 CA VAL A 22 15.415 11.604 11.303 1.00 43.33 C ATOM 324 C VAL A 22 15.167 10.964 12.664 1.00 70.54 C ATOM 325 O VAL A 22 14.382 11.469 13.466 1.00 20.45 O ATOM 326 CB VAL A 22 14.358 11.093 10.306 1.00 20.02 C ATOM 327 CG1 VAL A 22 12.957 11.423 10.798 1.00 51.12 C ATOM 328 CG2 VAL A 22 14.600 11.682 8.925 1.00 72.03 C ATOM 0 H VAL A 22 16.814 10.941 9.889 1.00 61.00 H new ATOM 0 HA VAL A 22 15.325 12.687 11.393 1.00 43.33 H new ATOM 0 HB VAL A 22 14.446 10.009 10.233 1.00 20.02 H new ATOM 0 HG11 VAL A 22 12.223 11.054 10.081 1.00 51.12 H new ATOM 0 HG12 VAL A 22 12.790 10.948 11.765 1.00 51.12 H new ATOM 0 HG13 VAL A 22 12.853 12.503 10.901 1.00 51.12 H new ATOM 0 HG21 VAL A 22 13.844 11.310 8.233 1.00 72.03 H new ATOM 0 HG22 VAL A 22 14.541 12.769 8.978 1.00 72.03 H new ATOM 0 HG23 VAL A 22 15.589 11.389 8.573 1.00 72.03 H new ATOM 338 N LYS A 23 15.842 9.847 12.918 1.00 54.43 N ATOM 339 CA LYS A 23 15.697 9.136 14.182 1.00 11.55 C ATOM 340 C LYS A 23 14.242 8.747 14.424 1.00 1.03 C ATOM 341 O LYS A 23 13.650 9.115 15.440 1.00 62.42 O ATOM 342 CB LYS A 23 16.203 10.002 15.339 1.00 62.04 C ATOM 343 CG LYS A 23 17.705 9.920 15.547 1.00 5.21 C ATOM 344 CD LYS A 23 18.126 10.589 16.845 1.00 14.21 C ATOM 345 CE LYS A 23 17.577 9.850 18.056 1.00 23.00 C ATOM 346 NZ LYS A 23 16.311 10.458 18.551 1.00 42.23 N ATOM 0 H LYS A 23 16.495 9.415 12.264 1.00 54.43 H new ATOM 0 HA LYS A 23 16.294 8.226 14.128 1.00 11.55 H new ATOM 0 HB2 LYS A 23 15.926 11.040 15.153 1.00 62.04 H new ATOM 0 HB3 LYS A 23 15.700 9.697 16.257 1.00 62.04 H new ATOM 0 HG2 LYS A 23 18.015 8.875 15.558 1.00 5.21 H new ATOM 0 HG3 LYS A 23 18.216 10.395 14.709 1.00 5.21 H new ATOM 0 HD2 LYS A 23 19.214 10.624 16.901 1.00 14.21 H new ATOM 0 HD3 LYS A 23 17.773 11.620 16.856 1.00 14.21 H new ATOM 0 HE2 LYS A 23 17.401 8.806 17.795 1.00 23.00 H new ATOM 0 HE3 LYS A 23 18.320 9.858 18.854 1.00 23.00 H new ATOM 0 HZ1 LYS A 23 16.471 10.878 19.489 1.00 42.23 H new ATOM 0 HZ2 LYS A 23 15.999 11.197 17.889 1.00 42.23 H new ATOM 0 HZ3 LYS A 23 15.578 9.724 18.621 1.00 42.23 H new ATOM 360 N THR A 24 13.670 7.999 13.486 1.00 43.25 N ATOM 361 CA THR A 24 12.285 7.560 13.597 1.00 62.41 C ATOM 362 C THR A 24 12.124 6.122 13.117 1.00 64.14 C ATOM 363 O THR A 24 12.340 5.822 11.942 1.00 21.12 O ATOM 364 CB THR A 24 11.341 8.468 12.787 1.00 13.03 C ATOM 365 OG1 THR A 24 11.415 9.812 13.276 1.00 22.12 O ATOM 366 CG2 THR A 24 9.906 7.970 12.874 1.00 53.54 C ATOM 0 H THR A 24 14.145 7.684 12.640 1.00 43.25 H new ATOM 0 HA THR A 24 12.018 7.620 14.652 1.00 62.41 H new ATOM 0 HB THR A 24 11.655 8.444 11.744 1.00 13.03 H new ATOM 0 HG1 THR A 24 10.813 10.383 12.755 1.00 22.12 H new ATOM 0 HG21 THR A 24 9.257 8.627 12.294 1.00 53.54 H new ATOM 0 HG22 THR A 24 9.847 6.957 12.475 1.00 53.54 H new ATOM 0 HG23 THR A 24 9.584 7.969 13.915 1.00 53.54 H new ATOM 374 N ASP A 25 11.744 5.237 14.031 1.00 32.31 N ATOM 375 CA ASP A 25 11.552 3.830 13.700 1.00 61.50 C ATOM 376 C ASP A 25 10.441 3.660 12.669 1.00 51.44 C ATOM 377 O ASP A 25 9.354 4.217 12.816 1.00 74.12 O ATOM 378 CB ASP A 25 11.222 3.027 14.960 1.00 40.52 C ATOM 379 CG ASP A 25 12.437 2.803 15.838 1.00 22.11 C ATOM 380 OD1 ASP A 25 13.527 3.294 15.479 1.00 43.41 O ATOM 381 OD2 ASP A 25 12.298 2.135 16.884 1.00 23.13 O ATOM 0 H ASP A 25 11.563 5.469 15.008 1.00 32.31 H new ATOM 0 HA ASP A 25 12.481 3.454 13.272 1.00 61.50 H new ATOM 0 HB2 ASP A 25 10.456 3.551 15.531 1.00 40.52 H new ATOM 0 HB3 ASP A 25 10.802 2.063 14.673 1.00 40.52 H new ATOM 386 N GLY A 26 10.723 2.889 11.623 1.00 32.42 N ATOM 387 CA GLY A 26 9.738 2.661 10.582 1.00 12.20 C ATOM 388 C GLY A 26 9.837 3.675 9.459 1.00 33.50 C ATOM 389 O GLY A 26 9.279 3.472 8.380 1.00 14.53 O ATOM 0 H GLY A 26 11.616 2.418 11.478 1.00 32.42 H new ATOM 0 HA2 GLY A 26 9.869 1.658 10.175 1.00 12.20 H new ATOM 0 HA3 GLY A 26 8.739 2.700 11.016 1.00 12.20 H new ATOM 393 N TYR A 27 10.547 4.768 9.712 1.00 11.12 N ATOM 394 CA TYR A 27 10.713 5.819 8.715 1.00 4.13 C ATOM 395 C TYR A 27 11.242 5.247 7.403 1.00 35.24 C ATOM 396 O TYR A 27 10.734 5.561 6.326 1.00 2.05 O ATOM 397 CB TYR A 27 11.666 6.897 9.235 1.00 42.25 C ATOM 398 CG TYR A 27 11.715 8.132 8.364 1.00 40.40 C ATOM 399 CD1 TYR A 27 10.769 9.140 8.500 1.00 14.42 C ATOM 400 CD2 TYR A 27 12.709 8.292 7.406 1.00 75.13 C ATOM 401 CE1 TYR A 27 10.809 10.270 7.706 1.00 1.23 C ATOM 402 CE2 TYR A 27 12.758 9.419 6.608 1.00 13.04 C ATOM 403 CZ TYR A 27 11.806 10.405 6.762 1.00 15.02 C ATOM 404 OH TYR A 27 11.850 11.530 5.970 1.00 21.44 O ATOM 0 H TYR A 27 11.017 4.950 10.599 1.00 11.12 H new ATOM 0 HA TYR A 27 9.736 6.265 8.528 1.00 4.13 H new ATOM 0 HB2 TYR A 27 11.362 7.184 10.242 1.00 42.25 H new ATOM 0 HB3 TYR A 27 12.669 6.477 9.313 1.00 42.25 H new ATOM 0 HD1 TYR A 27 9.988 9.039 9.239 1.00 14.42 H new ATOM 0 HD2 TYR A 27 13.456 7.522 7.283 1.00 75.13 H new ATOM 0 HE1 TYR A 27 10.064 11.043 7.824 1.00 1.23 H new ATOM 0 HE2 TYR A 27 13.537 9.527 5.868 1.00 13.04 H new ATOM 0 HH TYR A 27 12.620 12.080 6.225 1.00 21.44 H new ATOM 414 N PHE A 28 12.264 4.404 7.502 1.00 21.23 N ATOM 415 CA PHE A 28 12.863 3.787 6.325 1.00 72.44 C ATOM 416 C PHE A 28 11.807 3.063 5.494 1.00 61.30 C ATOM 417 O PHE A 28 11.775 3.183 4.269 1.00 1.51 O ATOM 418 CB PHE A 28 13.962 2.806 6.739 1.00 10.34 C ATOM 419 CG PHE A 28 14.494 1.985 5.600 1.00 45.51 C ATOM 420 CD1 PHE A 28 13.896 0.785 5.255 1.00 70.52 C ATOM 421 CD2 PHE A 28 15.594 2.415 4.874 1.00 20.31 C ATOM 422 CE1 PHE A 28 14.383 0.027 4.206 1.00 23.24 C ATOM 423 CE2 PHE A 28 16.085 1.662 3.825 1.00 64.44 C ATOM 424 CZ PHE A 28 15.480 0.466 3.491 1.00 21.31 C ATOM 0 H PHE A 28 12.695 4.132 8.386 1.00 21.23 H new ATOM 0 HA PHE A 28 13.302 4.577 5.716 1.00 72.44 H new ATOM 0 HB2 PHE A 28 14.784 3.363 7.190 1.00 10.34 H new ATOM 0 HB3 PHE A 28 13.571 2.138 7.506 1.00 10.34 H new ATOM 0 HD1 PHE A 28 13.039 0.437 5.812 1.00 70.52 H new ATOM 0 HD2 PHE A 28 16.072 3.349 5.131 1.00 20.31 H new ATOM 0 HE1 PHE A 28 13.906 -0.907 3.946 1.00 23.24 H new ATOM 0 HE2 PHE A 28 16.942 2.008 3.266 1.00 64.44 H new ATOM 0 HZ PHE A 28 15.864 -0.125 2.672 1.00 21.31 H new ATOM 434 N TYR A 29 10.946 2.310 6.169 1.00 13.12 N ATOM 435 CA TYR A 29 9.890 1.564 5.495 1.00 63.25 C ATOM 436 C TYR A 29 8.767 2.494 5.046 1.00 61.43 C ATOM 437 O TYR A 29 8.021 2.180 4.119 1.00 34.22 O ATOM 438 CB TYR A 29 9.332 0.481 6.419 1.00 70.41 C ATOM 439 CG TYR A 29 8.219 -0.332 5.796 1.00 23.24 C ATOM 440 CD1 TYR A 29 8.499 -1.454 5.026 1.00 31.22 C ATOM 441 CD2 TYR A 29 6.888 0.022 5.979 1.00 21.33 C ATOM 442 CE1 TYR A 29 7.485 -2.199 4.455 1.00 64.10 C ATOM 443 CE2 TYR A 29 5.868 -0.718 5.413 1.00 20.21 C ATOM 444 CZ TYR A 29 6.172 -1.827 4.651 1.00 32.34 C ATOM 445 OH TYR A 29 5.159 -2.568 4.085 1.00 3.43 O ATOM 0 H TYR A 29 10.959 2.200 7.183 1.00 13.12 H new ATOM 0 HA TYR A 29 10.321 1.092 4.612 1.00 63.25 H new ATOM 0 HB2 TYR A 29 10.141 -0.189 6.710 1.00 70.41 H new ATOM 0 HB3 TYR A 29 8.962 0.949 7.331 1.00 70.41 H new ATOM 0 HD1 TYR A 29 9.526 -1.749 4.871 1.00 31.22 H new ATOM 0 HD2 TYR A 29 6.647 0.890 6.574 1.00 21.33 H new ATOM 0 HE1 TYR A 29 7.720 -3.068 3.858 1.00 64.10 H new ATOM 0 HE2 TYR A 29 4.838 -0.430 5.566 1.00 20.21 H new ATOM 0 HH TYR A 29 4.294 -2.173 4.320 1.00 3.43 H new ATOM 455 N GLU A 30 8.655 3.640 5.710 1.00 23.41 N ATOM 456 CA GLU A 30 7.623 4.616 5.380 1.00 64.40 C ATOM 457 C GLU A 30 7.970 5.360 4.094 1.00 42.21 C ATOM 458 O GLU A 30 7.176 5.402 3.154 1.00 51.32 O ATOM 459 CB GLU A 30 7.447 5.612 6.527 1.00 0.35 C ATOM 460 CG GLU A 30 6.426 6.700 6.238 1.00 60.43 C ATOM 461 CD GLU A 30 6.165 7.589 7.438 1.00 52.34 C ATOM 462 OE1 GLU A 30 6.566 7.207 8.557 1.00 13.30 O ATOM 463 OE2 GLU A 30 5.560 8.667 7.258 1.00 73.44 O ATOM 0 H GLU A 30 9.266 3.915 6.479 1.00 23.41 H new ATOM 0 HA GLU A 30 6.686 4.080 5.228 1.00 64.40 H new ATOM 0 HB2 GLU A 30 7.145 5.071 7.424 1.00 0.35 H new ATOM 0 HB3 GLU A 30 8.409 6.077 6.744 1.00 0.35 H new ATOM 0 HG2 GLU A 30 6.778 7.312 5.407 1.00 60.43 H new ATOM 0 HG3 GLU A 30 5.490 6.240 5.921 1.00 60.43 H new ATOM 470 N CYS A 31 9.162 5.947 4.060 1.00 11.11 N ATOM 471 CA CYS A 31 9.615 6.691 2.891 1.00 4.44 C ATOM 472 C CYS A 31 9.727 5.778 1.674 1.00 35.22 C ATOM 473 O CYS A 31 9.587 6.223 0.535 1.00 40.43 O ATOM 474 CB CYS A 31 10.967 7.350 3.173 1.00 1.23 C ATOM 475 SG CYS A 31 12.270 6.185 3.685 1.00 21.43 S ATOM 0 H CYS A 31 9.832 5.922 4.829 1.00 11.11 H new ATOM 0 HA CYS A 31 8.878 7.465 2.676 1.00 4.44 H new ATOM 0 HB2 CYS A 31 11.297 7.876 2.277 1.00 1.23 H new ATOM 0 HB3 CYS A 31 10.838 8.100 3.954 1.00 1.23 H new ATOM 480 N CYS A 32 9.978 4.497 1.924 1.00 43.14 N ATOM 481 CA CYS A 32 10.109 3.520 0.850 1.00 74.41 C ATOM 482 C CYS A 32 8.817 3.423 0.043 1.00 61.31 C ATOM 483 O CYS A 32 8.828 3.029 -1.124 1.00 22.42 O ATOM 484 CB CYS A 32 10.469 2.147 1.422 1.00 5.42 C ATOM 485 SG CYS A 32 12.261 1.831 1.523 1.00 53.42 S ATOM 0 H CYS A 32 10.095 4.112 2.861 1.00 43.14 H new ATOM 0 HA CYS A 32 10.908 3.851 0.187 1.00 74.41 H new ATOM 0 HB2 CYS A 32 10.038 2.056 2.419 1.00 5.42 H new ATOM 0 HB3 CYS A 32 10.009 1.376 0.804 1.00 5.42 H new ATOM 490 N THR A 33 7.704 3.785 0.672 1.00 14.44 N ATOM 491 CA THR A 33 6.404 3.739 0.015 1.00 70.13 C ATOM 492 C THR A 33 5.644 5.046 0.206 1.00 13.22 C ATOM 493 O THR A 33 4.422 5.092 0.061 1.00 43.14 O ATOM 494 CB THR A 33 5.546 2.576 0.548 1.00 13.30 C ATOM 495 OG1 THR A 33 5.209 2.806 1.921 1.00 70.52 O ATOM 496 CG2 THR A 33 6.285 1.253 0.416 1.00 53.20 C ATOM 0 H THR A 33 7.677 4.114 1.637 1.00 14.44 H new ATOM 0 HA THR A 33 6.593 3.584 -1.047 1.00 70.13 H new ATOM 0 HB THR A 33 4.634 2.524 -0.046 1.00 13.30 H new ATOM 0 HG1 THR A 33 4.662 2.063 2.252 1.00 70.52 H new ATOM 0 HG21 THR A 33 5.659 0.447 0.799 1.00 53.20 H new ATOM 0 HG22 THR A 33 6.514 1.067 -0.633 1.00 53.20 H new ATOM 0 HG23 THR A 33 7.212 1.295 0.988 1.00 53.20 H new ATOM 504 N SER A 34 6.374 6.108 0.533 1.00 60.33 N ATOM 505 CA SER A 34 5.767 7.416 0.747 1.00 4.31 C ATOM 506 C SER A 34 6.489 8.489 -0.063 1.00 74.14 C ATOM 507 O SER A 34 7.570 8.944 0.311 1.00 34.23 O ATOM 508 CB SER A 34 5.797 7.778 2.233 1.00 13.13 C ATOM 509 OG SER A 34 4.988 6.894 2.990 1.00 73.04 O ATOM 0 H SER A 34 7.386 6.088 0.655 1.00 60.33 H new ATOM 0 HA SER A 34 4.731 7.368 0.412 1.00 4.31 H new ATOM 0 HB2 SER A 34 6.823 7.740 2.599 1.00 13.13 H new ATOM 0 HB3 SER A 34 5.448 8.802 2.368 1.00 13.13 H new ATOM 0 HG SER A 34 5.524 6.125 3.277 1.00 73.04 H new ATOM 515 N ASP A 35 5.882 8.888 -1.176 1.00 45.00 N ATOM 516 CA ASP A 35 6.465 9.908 -2.040 1.00 70.15 C ATOM 517 C ASP A 35 6.511 11.258 -1.333 1.00 4.44 C ATOM 518 O ASP A 35 7.397 12.074 -1.588 1.00 52.34 O ATOM 519 CB ASP A 35 5.664 10.025 -3.338 1.00 12.40 C ATOM 520 CG ASP A 35 6.352 10.902 -4.366 1.00 60.41 C ATOM 521 OD1 ASP A 35 6.476 12.119 -4.120 1.00 13.44 O ATOM 522 OD2 ASP A 35 6.766 10.370 -5.418 1.00 22.34 O ATOM 0 H ASP A 35 4.987 8.521 -1.501 1.00 45.00 H new ATOM 0 HA ASP A 35 7.486 9.608 -2.277 1.00 70.15 H new ATOM 0 HB2 ASP A 35 5.510 9.031 -3.757 1.00 12.40 H new ATOM 0 HB3 ASP A 35 4.678 10.434 -3.117 1.00 12.40 H new ATOM 527 N SER A 36 5.551 11.488 -0.442 1.00 63.54 N ATOM 528 CA SER A 36 5.480 12.741 0.299 1.00 54.20 C ATOM 529 C SER A 36 6.568 12.804 1.367 1.00 73.24 C ATOM 530 O SER A 36 7.213 13.836 1.553 1.00 10.14 O ATOM 531 CB SER A 36 4.103 12.896 0.948 1.00 10.40 C ATOM 532 OG SER A 36 3.067 12.699 0.001 1.00 45.31 O ATOM 0 H SER A 36 4.812 10.822 -0.216 1.00 63.54 H new ATOM 0 HA SER A 36 5.638 13.559 -0.404 1.00 54.20 H new ATOM 0 HB2 SER A 36 3.998 12.178 1.761 1.00 10.40 H new ATOM 0 HB3 SER A 36 4.014 13.890 1.387 1.00 10.40 H new ATOM 0 HG SER A 36 2.197 12.802 0.441 1.00 45.31 H new ATOM 538 N THR A 37 6.767 11.691 2.066 1.00 34.11 N ATOM 539 CA THR A 37 7.775 11.618 3.116 1.00 32.10 C ATOM 540 C THR A 37 9.174 11.831 2.550 1.00 22.23 C ATOM 541 O THR A 37 10.076 12.286 3.254 1.00 65.43 O ATOM 542 CB THR A 37 7.729 10.262 3.845 1.00 1.05 C ATOM 543 OG1 THR A 37 6.396 9.990 4.291 1.00 12.24 O ATOM 544 CG2 THR A 37 8.678 10.255 5.034 1.00 22.13 C ATOM 0 H THR A 37 6.243 10.827 1.924 1.00 34.11 H new ATOM 0 HA THR A 37 7.549 12.412 3.827 1.00 32.10 H new ATOM 0 HB THR A 37 8.042 9.487 3.145 1.00 1.05 H new ATOM 0 HG1 THR A 37 6.425 9.604 5.191 1.00 12.24 H new ATOM 0 HG21 THR A 37 8.628 9.287 5.533 1.00 22.13 H new ATOM 0 HG22 THR A 37 9.696 10.433 4.688 1.00 22.13 H new ATOM 0 HG23 THR A 37 8.390 11.040 5.734 1.00 22.13 H new ATOM 552 N PHE A 38 9.348 11.500 1.275 1.00 24.00 N ATOM 553 CA PHE A 38 10.639 11.655 0.615 1.00 42.05 C ATOM 554 C PHE A 38 11.025 13.128 0.513 1.00 73.13 C ATOM 555 O PHE A 38 12.198 13.484 0.625 1.00 12.13 O ATOM 556 CB PHE A 38 10.600 11.029 -0.781 1.00 24.41 C ATOM 557 CG PHE A 38 11.950 10.607 -1.286 1.00 65.05 C ATOM 558 CD1 PHE A 38 12.640 9.570 -0.679 1.00 35.22 C ATOM 559 CD2 PHE A 38 12.531 11.248 -2.369 1.00 53.21 C ATOM 560 CE1 PHE A 38 13.882 9.179 -1.142 1.00 11.02 C ATOM 561 CE2 PHE A 38 13.772 10.861 -2.837 1.00 4.53 C ATOM 562 CZ PHE A 38 14.449 9.827 -2.222 1.00 24.54 C ATOM 0 H PHE A 38 8.612 11.123 0.678 1.00 24.00 H new ATOM 0 HA PHE A 38 11.390 11.142 1.216 1.00 42.05 H new ATOM 0 HB2 PHE A 38 9.940 10.162 -0.763 1.00 24.41 H new ATOM 0 HB3 PHE A 38 10.167 11.745 -1.480 1.00 24.41 H new ATOM 0 HD1 PHE A 38 12.202 9.061 0.167 1.00 35.22 H new ATOM 0 HD2 PHE A 38 12.007 12.059 -2.853 1.00 53.21 H new ATOM 0 HE1 PHE A 38 14.408 8.368 -0.660 1.00 11.02 H new ATOM 0 HE2 PHE A 38 14.212 11.367 -3.683 1.00 4.53 H new ATOM 0 HZ PHE A 38 15.420 9.525 -2.585 1.00 24.54 H new ATOM 572 N LYS A 39 10.028 13.980 0.298 1.00 4.40 N ATOM 573 CA LYS A 39 10.260 15.415 0.181 1.00 2.21 C ATOM 574 C LYS A 39 11.065 15.935 1.368 1.00 63.31 C ATOM 575 O LYS A 39 12.106 16.570 1.195 1.00 30.34 O ATOM 576 CB LYS A 39 8.928 16.162 0.089 1.00 13.11 C ATOM 577 CG LYS A 39 8.269 16.064 -1.276 1.00 14.41 C ATOM 578 CD LYS A 39 7.089 17.015 -1.395 1.00 30.32 C ATOM 579 CE LYS A 39 5.783 16.331 -1.021 1.00 13.24 C ATOM 580 NZ LYS A 39 4.609 16.992 -1.656 1.00 1.12 N ATOM 0 H LYS A 39 9.052 13.702 0.201 1.00 4.40 H new ATOM 0 HA LYS A 39 10.833 15.592 -0.729 1.00 2.21 H new ATOM 0 HB2 LYS A 39 8.246 15.766 0.842 1.00 13.11 H new ATOM 0 HB3 LYS A 39 9.093 17.212 0.329 1.00 13.11 H new ATOM 0 HG2 LYS A 39 9.000 16.291 -2.051 1.00 14.41 H new ATOM 0 HG3 LYS A 39 7.932 15.041 -1.446 1.00 14.41 H new ATOM 0 HD2 LYS A 39 7.248 17.877 -0.747 1.00 30.32 H new ATOM 0 HD3 LYS A 39 7.025 17.391 -2.416 1.00 30.32 H new ATOM 0 HE2 LYS A 39 5.820 15.285 -1.326 1.00 13.24 H new ATOM 0 HE3 LYS A 39 5.664 16.343 0.062 1.00 13.24 H new ATOM 0 HZ1 LYS A 39 3.738 16.496 -1.377 1.00 1.12 H new ATOM 0 HZ2 LYS A 39 4.558 17.983 -1.345 1.00 1.12 H new ATOM 0 HZ3 LYS A 39 4.709 16.959 -2.691 1.00 1.12 H new ATOM 594 N LYS A 40 10.578 15.660 2.573 1.00 23.22 N ATOM 595 CA LYS A 40 11.253 16.097 3.790 1.00 63.44 C ATOM 596 C LYS A 40 12.661 15.514 3.870 1.00 51.43 C ATOM 597 O LYS A 40 13.624 16.229 4.149 1.00 22.43 O ATOM 598 CB LYS A 40 10.447 15.681 5.022 1.00 21.12 C ATOM 599 CG LYS A 40 9.359 16.671 5.400 1.00 5.51 C ATOM 600 CD LYS A 40 8.115 16.484 4.549 1.00 14.41 C ATOM 601 CE LYS A 40 7.038 17.497 4.906 1.00 12.54 C ATOM 602 NZ LYS A 40 6.469 17.249 6.260 1.00 23.50 N ATOM 0 H LYS A 40 9.718 15.136 2.733 1.00 23.22 H new ATOM 0 HA LYS A 40 11.329 17.184 3.763 1.00 63.44 H new ATOM 0 HB2 LYS A 40 9.993 14.708 4.837 1.00 21.12 H new ATOM 0 HB3 LYS A 40 11.126 15.560 5.866 1.00 21.12 H new ATOM 0 HG2 LYS A 40 9.103 16.547 6.452 1.00 5.51 H new ATOM 0 HG3 LYS A 40 9.733 17.688 5.280 1.00 5.51 H new ATOM 0 HD2 LYS A 40 8.375 16.584 3.495 1.00 14.41 H new ATOM 0 HD3 LYS A 40 7.727 15.475 4.687 1.00 14.41 H new ATOM 0 HE2 LYS A 40 7.458 18.502 4.867 1.00 12.54 H new ATOM 0 HE3 LYS A 40 6.241 17.456 4.164 1.00 12.54 H new ATOM 0 HZ1 LYS A 40 5.660 17.883 6.418 1.00 23.50 H new ATOM 0 HZ2 LYS A 40 6.152 16.261 6.328 1.00 23.50 H new ATOM 0 HZ3 LYS A 40 7.197 17.430 6.981 1.00 23.50 H new ATOM 616 N CYS A 41 12.773 14.214 3.621 1.00 23.23 N ATOM 617 CA CYS A 41 14.063 13.535 3.664 1.00 10.41 C ATOM 618 C CYS A 41 15.048 14.178 2.692 1.00 62.00 C ATOM 619 O CYS A 41 16.238 14.294 2.986 1.00 54.35 O ATOM 620 CB CYS A 41 13.894 12.052 3.330 1.00 72.02 C ATOM 621 SG CYS A 41 15.464 11.149 3.139 1.00 63.03 S ATOM 0 H CYS A 41 11.986 13.609 3.387 1.00 23.23 H new ATOM 0 HA CYS A 41 14.462 13.629 4.674 1.00 10.41 H new ATOM 0 HB2 CYS A 41 13.308 11.578 4.117 1.00 72.02 H new ATOM 0 HB3 CYS A 41 13.321 11.961 2.407 1.00 72.02 H new ATOM 626 N GLN A 42 14.543 14.593 1.535 1.00 45.04 N ATOM 627 CA GLN A 42 15.379 15.223 0.519 1.00 2.35 C ATOM 628 C GLN A 42 15.959 16.538 1.031 1.00 31.10 C ATOM 629 O GLN A 42 17.059 16.934 0.646 1.00 24.34 O ATOM 630 CB GLN A 42 14.571 15.470 -0.755 1.00 53.53 C ATOM 631 CG GLN A 42 14.487 14.257 -1.668 1.00 2.34 C ATOM 632 CD GLN A 42 13.910 14.590 -3.030 1.00 23.15 C ATOM 633 OE1 GLN A 42 14.641 14.932 -3.959 1.00 43.34 O ATOM 634 NE2 GLN A 42 12.592 14.491 -3.155 1.00 20.54 N ATOM 0 H GLN A 42 13.560 14.505 1.277 1.00 45.04 H new ATOM 0 HA GLN A 42 16.203 14.547 0.292 1.00 2.35 H new ATOM 0 HB2 GLN A 42 13.562 15.779 -0.481 1.00 53.53 H new ATOM 0 HB3 GLN A 42 15.019 16.298 -1.305 1.00 53.53 H new ATOM 0 HG2 GLN A 42 15.483 13.832 -1.794 1.00 2.34 H new ATOM 0 HG3 GLN A 42 13.872 13.492 -1.194 1.00 2.34 H new ATOM 0 HE21 GLN A 42 12.024 14.204 -2.358 1.00 20.54 H new ATOM 0 HE22 GLN A 42 12.147 14.702 -4.048 1.00 20.54 H new ATOM 643 N ASP A 43 15.211 17.210 1.899 1.00 3.13 N ATOM 644 CA ASP A 43 15.651 18.480 2.464 1.00 3.54 C ATOM 645 C ASP A 43 16.800 18.270 3.446 1.00 34.34 C ATOM 646 O ASP A 43 17.748 19.055 3.487 1.00 70.31 O ATOM 647 CB ASP A 43 14.487 19.182 3.165 1.00 32.12 C ATOM 648 CG ASP A 43 14.665 20.686 3.219 1.00 3.53 C ATOM 649 OD1 ASP A 43 15.393 21.165 4.114 1.00 52.42 O ATOM 650 OD2 ASP A 43 14.077 21.385 2.368 1.00 53.25 O ATOM 0 H ASP A 43 14.297 16.896 2.227 1.00 3.13 H new ATOM 0 HA ASP A 43 16.005 19.109 1.647 1.00 3.54 H new ATOM 0 HB2 ASP A 43 13.559 18.948 2.644 1.00 32.12 H new ATOM 0 HB3 ASP A 43 14.390 18.794 4.179 1.00 32.12 H new ATOM 655 N LEU A 44 16.707 17.206 4.237 1.00 3.30 N ATOM 656 CA LEU A 44 17.738 16.892 5.220 1.00 1.35 C ATOM 657 C LEU A 44 19.069 16.595 4.538 1.00 63.31 C ATOM 658 O LEU A 44 20.099 17.178 4.880 1.00 52.31 O ATOM 659 CB LEU A 44 17.310 15.696 6.073 1.00 43.24 C ATOM 660 CG LEU A 44 15.897 15.757 6.653 1.00 21.04 C ATOM 661 CD1 LEU A 44 15.586 14.490 7.435 1.00 61.12 C ATOM 662 CD2 LEU A 44 15.736 16.985 7.538 1.00 25.53 C ATOM 0 H LEU A 44 15.929 16.547 4.217 1.00 3.30 H new ATOM 0 HA LEU A 44 17.868 17.762 5.864 1.00 1.35 H new ATOM 0 HB2 LEU A 44 17.394 14.794 5.466 1.00 43.24 H new ATOM 0 HB3 LEU A 44 18.015 15.592 6.897 1.00 43.24 H new ATOM 0 HG LEU A 44 15.189 15.833 5.828 1.00 21.04 H new ATOM 0 HD11 LEU A 44 14.576 14.551 7.840 1.00 61.12 H new ATOM 0 HD12 LEU A 44 15.660 13.627 6.773 1.00 61.12 H new ATOM 0 HD13 LEU A 44 16.299 14.383 8.252 1.00 61.12 H new ATOM 0 HD21 LEU A 44 14.724 17.012 7.942 1.00 25.53 H new ATOM 0 HD22 LEU A 44 16.453 16.939 8.358 1.00 25.53 H new ATOM 0 HD23 LEU A 44 15.915 17.884 6.949 1.00 25.53 H new ATOM 674 N LEU A 45 19.042 15.685 3.570 1.00 14.11 N ATOM 675 CA LEU A 45 20.246 15.311 2.837 1.00 40.22 C ATOM 676 C LEU A 45 20.808 16.503 2.068 1.00 15.01 C ATOM 677 O LEU A 45 22.006 16.569 1.794 1.00 42.35 O ATOM 678 CB LEU A 45 19.944 14.164 1.872 1.00 74.25 C ATOM 679 CG LEU A 45 19.485 12.852 2.510 1.00 10.44 C ATOM 680 CD1 LEU A 45 19.270 11.787 1.447 1.00 54.14 C ATOM 681 CD2 LEU A 45 20.497 12.380 3.544 1.00 63.03 C ATOM 0 H LEU A 45 18.199 15.193 3.275 1.00 14.11 H new ATOM 0 HA LEU A 45 20.994 14.983 3.559 1.00 40.22 H new ATOM 0 HB2 LEU A 45 19.173 14.495 1.176 1.00 74.25 H new ATOM 0 HB3 LEU A 45 20.840 13.965 1.284 1.00 74.25 H new ATOM 0 HG LEU A 45 18.535 13.028 3.014 1.00 10.44 H new ATOM 0 HD11 LEU A 45 18.944 10.861 1.920 1.00 54.14 H new ATOM 0 HD12 LEU A 45 18.508 12.123 0.744 1.00 54.14 H new ATOM 0 HD13 LEU A 45 20.204 11.612 0.913 1.00 54.14 H new ATOM 0 HD21 LEU A 45 20.155 11.445 3.988 1.00 63.03 H new ATOM 0 HD22 LEU A 45 21.462 12.221 3.063 1.00 63.03 H new ATOM 0 HD23 LEU A 45 20.600 13.135 4.323 1.00 63.03 H new ATOM 693 N HIS A 46 19.934 17.444 1.725 1.00 53.21 N ATOM 694 CA HIS A 46 20.343 18.636 0.990 1.00 31.11 C ATOM 695 C HIS A 46 19.982 19.901 1.763 1.00 44.12 C ATOM 696 O HIS A 46 20.823 20.779 1.961 1.00 53.42 O ATOM 697 CB HIS A 46 19.684 18.662 -0.389 1.00 71.43 C ATOM 698 CG HIS A 46 20.412 17.851 -1.416 1.00 62.53 C ATOM 699 ND1 HIS A 46 21.149 18.414 -2.436 1.00 43.23 N ATOM 700 CD2 HIS A 46 20.515 16.510 -1.576 1.00 4.32 C ATOM 701 CE1 HIS A 46 21.673 17.456 -3.180 1.00 32.12 C ATOM 702 NE2 HIS A 46 21.304 16.291 -2.679 1.00 33.04 N ATOM 0 H HIS A 46 18.939 17.404 1.944 1.00 53.21 H new ATOM 0 HA HIS A 46 21.425 18.603 0.866 1.00 31.11 H new ATOM 0 HB2 HIS A 46 18.663 18.291 -0.302 1.00 71.43 H new ATOM 0 HB3 HIS A 46 19.619 19.695 -0.732 1.00 71.43 H new ATOM 0 HD2 HIS A 46 20.061 15.754 -0.953 1.00 4.32 H new ATOM 0 HE1 HIS A 46 22.297 17.601 -4.050 1.00 32.12 H new ATOM 0 HE2 HIS A 46 21.563 15.377 -3.051 1.00 33.04 H new TER 710 HIS A 46