USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 305 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 Set 1.1: A 25 HIS : no HD1:sc= 1.05 K(o=1.3,f=-5.5!) USER MOD Set 1.2: B 107 TYR OH : rot -125:sc= 0.246 USER MOD Set 2.1: A 24 ASN : amide:sc= 0.827 K(o=0.53,f=-8.8!) USER MOD Set 2.2: A 27 THR OG1 : rot 180:sc= -0.301 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0954 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 30 THR OG1 : rot 145:sc= 1.3 USER MOD Single : A 31 GLN : amide:sc= 1.01 K(o=1,f=-0.0029) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 5 1.110 -10.940 -1.917 1.00 0.00 N ATOM 2 CA PRO A 5 -0.080 -10.790 -2.753 1.00 0.00 C ATOM 3 C PRO A 5 -1.261 -10.330 -1.912 1.00 0.00 C ATOM 4 O PRO A 5 -1.680 -11.025 -0.992 1.00 0.00 O ATOM 5 CB PRO A 5 -0.322 -12.199 -3.316 1.00 0.00 C ATOM 6 CG PRO A 5 0.954 -12.936 -3.082 1.00 0.00 C ATOM 7 CD PRO A 5 1.554 -12.336 -1.846 1.00 0.00 C ATOM 0 HA PRO A 5 0.044 -10.046 -3.540 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.157 -12.687 -2.813 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.567 -12.163 -4.377 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.771 -14.002 -2.949 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.627 -12.832 -3.933 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.197 -12.829 -0.942 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.641 -12.416 -1.844 1.00 0.00 H new ATOM 15 N LEU A 6 -1.789 -9.159 -2.222 1.00 0.00 N ATOM 16 CA LEU A 6 -2.818 -8.553 -1.391 1.00 0.00 C ATOM 17 C LEU A 6 -4.228 -8.965 -1.819 1.00 0.00 C ATOM 18 O LEU A 6 -4.479 -9.265 -2.989 1.00 0.00 O ATOM 19 CB LEU A 6 -2.685 -6.998 -1.322 1.00 0.00 C ATOM 20 CG LEU A 6 -2.448 -6.196 -2.637 1.00 0.00 C ATOM 21 CD1 LEU A 6 -1.058 -6.447 -3.204 1.00 0.00 C ATOM 22 CD2 LEU A 6 -3.509 -6.500 -3.685 1.00 0.00 C ATOM 0 H LEU A 6 -1.525 -8.609 -3.040 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.657 -8.939 -0.385 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.594 -6.611 -0.861 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.862 -6.769 -0.645 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.525 -5.140 -2.376 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.929 -5.871 -4.120 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.307 -6.142 -2.475 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.941 -7.508 -3.423 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.307 -5.921 -4.586 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.489 -7.563 -3.925 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.492 -6.234 -3.296 1.00 0.00 H new ATOM 34 N PRO A 7 -5.157 -9.009 -0.850 1.00 0.00 N ATOM 35 CA PRO A 7 -6.575 -9.179 -1.108 1.00 0.00 C ATOM 36 C PRO A 7 -7.189 -7.804 -1.285 1.00 0.00 C ATOM 37 O PRO A 7 -7.342 -7.060 -0.312 1.00 0.00 O ATOM 38 CB PRO A 7 -7.081 -9.853 0.169 1.00 0.00 C ATOM 39 CG PRO A 7 -6.105 -9.481 1.251 1.00 0.00 C ATOM 40 CD PRO A 7 -4.887 -8.883 0.590 1.00 0.00 C ATOM 0 HA PRO A 7 -6.815 -9.759 -1.999 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.086 -9.513 0.417 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.132 -10.935 0.045 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.554 -8.767 1.941 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.830 -10.359 1.835 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.749 -7.841 0.879 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.979 -9.416 0.873 1.00 0.00 H new ATOM 48 N PRO A 8 -7.556 -7.419 -2.509 1.00 0.00 N ATOM 49 CA PRO A 8 -7.537 -6.022 -2.846 1.00 0.00 C ATOM 50 C PRO A 8 -8.815 -5.247 -2.567 1.00 0.00 C ATOM 51 O PRO A 8 -9.726 -5.156 -3.386 1.00 0.00 O ATOM 52 CB PRO A 8 -7.259 -6.047 -4.357 1.00 0.00 C ATOM 53 CG PRO A 8 -7.539 -7.452 -4.824 1.00 0.00 C ATOM 54 CD PRO A 8 -7.970 -8.260 -3.624 1.00 0.00 C ATOM 0 HA PRO A 8 -6.804 -5.501 -2.230 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.894 -5.331 -4.879 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.226 -5.768 -4.565 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.319 -7.453 -5.585 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.649 -7.888 -5.278 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.045 -8.438 -3.620 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.485 -9.236 -3.597 1.00 0.00 H new ATOM 62 N GLY A 9 -8.850 -4.741 -1.341 1.00 0.00 N ATOM 63 CA GLY A 9 -9.308 -3.399 -1.058 1.00 0.00 C ATOM 64 C GLY A 9 -8.073 -2.527 -1.126 1.00 0.00 C ATOM 65 O GLY A 9 -8.116 -1.303 -1.252 1.00 0.00 O ATOM 0 H GLY A 9 -8.558 -5.260 -0.513 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.055 -3.078 -1.784 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.774 -3.343 -0.074 1.00 0.00 H new ATOM 69 N TRP A 10 -6.962 -3.254 -0.999 1.00 0.00 N ATOM 70 CA TRP A 10 -5.603 -2.756 -0.984 1.00 0.00 C ATOM 71 C TRP A 10 -5.094 -2.730 -2.416 1.00 0.00 C ATOM 72 O TRP A 10 -5.537 -3.540 -3.231 1.00 0.00 O ATOM 73 CB TRP A 10 -4.734 -3.747 -0.213 1.00 0.00 C ATOM 74 CG TRP A 10 -5.235 -4.050 1.161 1.00 0.00 C ATOM 75 CD1 TRP A 10 -6.048 -5.088 1.501 1.00 0.00 C ATOM 76 CD2 TRP A 10 -4.963 -3.341 2.365 1.00 0.00 C ATOM 77 NE1 TRP A 10 -6.307 -5.067 2.842 1.00 0.00 N ATOM 78 CE2 TRP A 10 -5.649 -4.008 3.399 1.00 0.00 C ATOM 79 CE3 TRP A 10 -4.212 -2.216 2.677 1.00 0.00 C ATOM 80 CZ2 TRP A 10 -5.601 -3.585 4.717 1.00 0.00 C ATOM 81 CZ3 TRP A 10 -4.163 -1.796 3.986 1.00 0.00 C ATOM 82 CH2 TRP A 10 -4.856 -2.484 4.993 1.00 0.00 C ATOM 0 H TRP A 10 -6.999 -4.268 -0.898 1.00 0.00 H new ATOM 0 HA TRP A 10 -5.568 -1.766 -0.530 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.670 -4.676 -0.779 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.722 -3.348 -0.140 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.433 -5.823 0.809 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -6.895 -5.732 3.344 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.676 -1.681 1.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.135 -4.110 5.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.582 -0.923 4.242 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.796 -2.130 6.011 1.00 0.00 H new ATOM 93 N GLU A 11 -4.188 -1.830 -2.748 1.00 0.00 N ATOM 94 CA GLU A 11 -3.749 -1.714 -4.104 1.00 0.00 C ATOM 95 C GLU A 11 -2.292 -1.434 -4.004 1.00 0.00 C ATOM 96 O GLU A 11 -1.847 -0.780 -3.057 1.00 0.00 O ATOM 97 CB GLU A 11 -4.470 -0.611 -4.889 1.00 0.00 C ATOM 98 CG GLU A 11 -4.188 0.779 -4.375 1.00 0.00 C ATOM 99 CD GLU A 11 -4.315 1.839 -5.457 1.00 0.00 C ATOM 100 OE1 GLU A 11 -3.943 1.560 -6.617 1.00 0.00 O ATOM 101 OE2 GLU A 11 -4.777 2.961 -5.153 1.00 0.00 O ATOM 0 H GLU A 11 -3.751 -1.179 -2.096 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.973 -2.625 -4.659 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -4.174 -0.669 -5.936 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -5.544 -0.792 -4.851 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.878 1.009 -3.563 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.182 0.811 -3.957 1.00 0.00 H new ATOM 108 N LYS A 12 -1.529 -1.956 -4.903 1.00 0.00 N ATOM 109 CA LYS A 12 -0.132 -1.905 -4.726 1.00 0.00 C ATOM 110 C LYS A 12 0.408 -0.630 -5.362 1.00 0.00 C ATOM 111 O LYS A 12 0.378 -0.470 -6.584 1.00 0.00 O ATOM 112 CB LYS A 12 0.475 -3.160 -5.327 1.00 0.00 C ATOM 113 CG LYS A 12 1.939 -3.248 -5.070 1.00 0.00 C ATOM 114 CD LYS A 12 2.746 -2.413 -6.050 1.00 0.00 C ATOM 115 CE LYS A 12 4.219 -2.772 -6.021 1.00 0.00 C ATOM 116 NZ LYS A 12 4.974 -2.132 -7.129 1.00 0.00 N ATOM 0 H LYS A 12 -1.850 -2.416 -5.755 1.00 0.00 H new ATOM 0 HA LYS A 12 0.135 -1.876 -3.670 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.020 -4.038 -4.911 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.294 -3.172 -6.402 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.148 -2.915 -4.053 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.256 -4.289 -5.136 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.357 -2.559 -7.058 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.625 -1.356 -5.812 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.647 -2.465 -5.067 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.329 -3.854 -6.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.976 -2.405 -7.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.583 -2.444 -8.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.892 -1.098 -7.053 1.00 0.00 H new ATOM 130 N ARG A 13 0.866 0.291 -4.525 1.00 0.00 N ATOM 131 CA ARG A 13 1.425 1.543 -5.008 1.00 0.00 C ATOM 132 C ARG A 13 2.785 1.809 -4.397 1.00 0.00 C ATOM 133 O ARG A 13 3.015 1.565 -3.210 1.00 0.00 O ATOM 134 CB ARG A 13 0.494 2.724 -4.716 1.00 0.00 C ATOM 135 CG ARG A 13 -0.833 2.653 -5.449 1.00 0.00 C ATOM 136 CD ARG A 13 -1.776 3.778 -5.045 1.00 0.00 C ATOM 137 NE ARG A 13 -1.294 5.099 -5.437 1.00 0.00 N ATOM 138 CZ ARG A 13 -2.095 6.055 -5.906 1.00 0.00 C ATOM 139 NH1 ARG A 13 -3.388 5.804 -6.085 1.00 0.00 N ATOM 140 NH2 ARG A 13 -1.611 7.256 -6.202 1.00 0.00 N ATOM 0 H ARG A 13 0.861 0.194 -3.510 1.00 0.00 H new ATOM 0 HA ARG A 13 1.535 1.444 -6.088 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.304 2.769 -3.644 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.000 3.650 -4.989 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.655 2.699 -6.523 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.307 1.693 -5.245 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.753 3.605 -5.497 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.917 3.755 -3.964 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.298 5.299 -5.348 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.764 4.882 -5.864 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.004 6.533 -6.444 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.619 7.452 -6.071 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.232 7.982 -6.561 1.00 0.00 H new ATOM 154 N THR A 14 3.675 2.291 -5.232 1.00 0.00 N ATOM 155 CA THR A 14 4.978 2.756 -4.820 1.00 0.00 C ATOM 156 C THR A 14 4.907 4.236 -4.483 1.00 0.00 C ATOM 157 O THR A 14 4.066 4.959 -5.025 1.00 0.00 O ATOM 158 CB THR A 14 6.030 2.544 -5.933 1.00 0.00 C ATOM 159 OG1 THR A 14 5.372 2.256 -7.179 1.00 0.00 O ATOM 160 CG2 THR A 14 6.994 1.418 -5.583 1.00 0.00 C ATOM 0 H THR A 14 3.511 2.372 -6.235 1.00 0.00 H new ATOM 0 HA THR A 14 5.279 2.181 -3.944 1.00 0.00 H new ATOM 0 HB THR A 14 6.608 3.463 -6.028 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.043 2.124 -7.881 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.719 1.297 -6.387 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.516 1.660 -4.657 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.438 0.490 -5.453 1.00 0.00 H new ATOM 168 N ASP A 15 5.751 4.675 -3.574 1.00 0.00 N ATOM 169 CA ASP A 15 5.961 6.089 -3.400 1.00 0.00 C ATOM 170 C ASP A 15 7.075 6.421 -4.357 1.00 0.00 C ATOM 171 O ASP A 15 7.910 5.559 -4.622 1.00 0.00 O ATOM 172 CB ASP A 15 6.302 6.493 -1.949 1.00 0.00 C ATOM 173 CG ASP A 15 7.620 5.950 -1.419 1.00 0.00 C ATOM 174 OD1 ASP A 15 8.689 6.431 -1.859 1.00 0.00 O ATOM 175 OD2 ASP A 15 7.593 5.089 -0.518 1.00 0.00 O ATOM 0 H ASP A 15 6.296 4.078 -2.952 1.00 0.00 H new ATOM 0 HA ASP A 15 5.048 6.649 -3.605 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.325 7.581 -1.887 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.498 6.153 -1.296 1.00 0.00 H new ATOM 180 N SER A 16 7.084 7.647 -4.856 1.00 0.00 N ATOM 181 CA SER A 16 7.588 7.967 -6.194 1.00 0.00 C ATOM 182 C SER A 16 8.705 7.046 -6.711 1.00 0.00 C ATOM 183 O SER A 16 8.572 6.501 -7.810 1.00 0.00 O ATOM 184 CB SER A 16 8.058 9.423 -6.223 1.00 0.00 C ATOM 185 OG SER A 16 8.904 9.715 -5.123 1.00 0.00 O ATOM 0 H SER A 16 6.740 8.459 -4.344 1.00 0.00 H new ATOM 0 HA SER A 16 6.750 7.804 -6.872 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.590 9.617 -7.155 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.193 10.087 -6.205 1.00 0.00 H new ATOM 0 HG SER A 16 9.190 10.651 -5.169 1.00 0.00 H new ATOM 191 N ASN A 17 9.785 6.864 -5.969 1.00 0.00 N ATOM 192 CA ASN A 17 10.888 6.070 -6.485 1.00 0.00 C ATOM 193 C ASN A 17 10.767 4.581 -6.125 1.00 0.00 C ATOM 194 O ASN A 17 10.329 3.758 -6.931 1.00 0.00 O ATOM 195 CB ASN A 17 12.219 6.635 -5.973 1.00 0.00 C ATOM 196 CG ASN A 17 13.435 5.909 -6.528 1.00 0.00 C ATOM 197 OD1 ASN A 17 13.436 5.431 -7.661 1.00 0.00 O ATOM 198 ND2 ASN A 17 14.483 5.822 -5.722 1.00 0.00 N ATOM 0 H ASN A 17 9.921 7.244 -5.032 1.00 0.00 H new ATOM 0 HA ASN A 17 10.852 6.134 -7.573 1.00 0.00 H new ATOM 0 HB2 ASN A 17 12.283 7.691 -6.237 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.236 6.577 -4.885 1.00 0.00 H new ATOM 0 HD21 ASN A 17 15.329 5.346 -6.035 1.00 0.00 H new ATOM 0 HD22 ASN A 17 14.444 6.231 -4.789 1.00 0.00 H new ATOM 205 N GLY A 18 11.162 4.262 -4.898 1.00 0.00 N ATOM 206 CA GLY A 18 11.395 2.882 -4.505 1.00 0.00 C ATOM 207 C GLY A 18 10.235 2.114 -3.906 1.00 0.00 C ATOM 208 O GLY A 18 9.901 1.021 -4.365 1.00 0.00 O ATOM 0 H GLY A 18 11.327 4.944 -4.158 1.00 0.00 H new ATOM 0 HA2 GLY A 18 11.740 2.337 -5.384 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.212 2.872 -3.783 1.00 0.00 H new ATOM 212 N ARG A 19 9.641 2.673 -2.869 1.00 0.00 N ATOM 213 CA ARG A 19 8.957 1.857 -1.860 1.00 0.00 C ATOM 214 C ARG A 19 7.491 1.605 -2.160 1.00 0.00 C ATOM 215 O ARG A 19 6.747 2.515 -2.490 1.00 0.00 O ATOM 216 CB ARG A 19 9.077 2.533 -0.499 1.00 0.00 C ATOM 217 CG ARG A 19 8.313 1.841 0.616 1.00 0.00 C ATOM 218 CD ARG A 19 8.112 2.770 1.801 1.00 0.00 C ATOM 219 NE ARG A 19 9.367 3.110 2.468 1.00 0.00 N ATOM 220 CZ ARG A 19 10.005 4.267 2.315 1.00 0.00 C ATOM 221 NH1 ARG A 19 9.583 5.165 1.425 1.00 0.00 N ATOM 222 NH2 ARG A 19 11.089 4.509 3.039 1.00 0.00 N ATOM 0 H ARG A 19 9.613 3.678 -2.696 1.00 0.00 H new ATOM 0 HA ARG A 19 9.448 0.884 -1.869 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.130 2.583 -0.224 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.720 3.559 -0.584 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.345 1.507 0.244 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.856 0.952 0.935 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.625 3.685 1.462 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.440 2.298 2.518 1.00 0.00 H new ATOM 0 HE ARG A 19 9.780 2.416 3.091 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.762 4.968 0.852 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.081 6.049 1.317 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.424 3.812 3.704 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.588 5.392 2.931 1.00 0.00 H new ATOM 236 N VAL A 20 7.080 0.350 -2.015 1.00 0.00 N ATOM 237 CA VAL A 20 5.672 -0.005 -2.114 1.00 0.00 C ATOM 238 C VAL A 20 5.030 -0.027 -0.737 1.00 0.00 C ATOM 239 O VAL A 20 5.657 -0.381 0.260 1.00 0.00 O ATOM 240 CB VAL A 20 5.441 -1.378 -2.791 1.00 0.00 C ATOM 241 CG1 VAL A 20 6.230 -2.470 -2.084 1.00 0.00 C ATOM 242 CG2 VAL A 20 3.945 -1.728 -2.816 1.00 0.00 C ATOM 0 H VAL A 20 7.702 -0.437 -1.829 1.00 0.00 H new ATOM 0 HA VAL A 20 5.211 0.760 -2.739 1.00 0.00 H new ATOM 0 HB VAL A 20 5.796 -1.310 -3.819 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.052 -3.425 -2.578 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.293 -2.234 -2.123 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.911 -2.534 -1.044 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.806 -2.697 -3.296 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.564 -1.771 -1.796 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.402 -0.965 -3.374 1.00 0.00 H new ATOM 252 N TYR A 21 3.783 0.373 -0.708 1.00 0.00 N ATOM 253 CA TYR A 21 2.958 0.290 0.464 1.00 0.00 C ATOM 254 C TYR A 21 1.545 -0.071 0.045 1.00 0.00 C ATOM 255 O TYR A 21 1.099 0.304 -1.045 1.00 0.00 O ATOM 256 CB TYR A 21 3.033 1.603 1.251 1.00 0.00 C ATOM 257 CG TYR A 21 2.687 2.830 0.427 1.00 0.00 C ATOM 258 CD1 TYR A 21 3.666 3.469 -0.337 1.00 0.00 C ATOM 259 CD2 TYR A 21 1.403 3.351 0.404 1.00 0.00 C ATOM 260 CE1 TYR A 21 3.366 4.584 -1.095 1.00 0.00 C ATOM 261 CE2 TYR A 21 1.098 4.467 -0.353 1.00 0.00 C ATOM 262 CZ TYR A 21 2.082 5.079 -1.099 1.00 0.00 C ATOM 263 OH TYR A 21 1.780 6.193 -1.850 1.00 0.00 O ATOM 0 H TYR A 21 3.307 0.773 -1.516 1.00 0.00 H new ATOM 0 HA TYR A 21 3.314 -0.493 1.134 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.355 1.545 2.102 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.040 1.718 1.653 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.675 3.085 -0.335 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.627 2.877 0.987 1.00 0.00 H new ATOM 0 HE1 TYR A 21 4.135 5.065 -1.681 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.091 4.858 -0.360 1.00 0.00 H new ATOM 0 HH TYR A 21 0.831 6.412 -1.744 1.00 0.00 H new ATOM 273 N PHE A 22 0.860 -0.829 0.884 1.00 0.00 N ATOM 274 CA PHE A 22 -0.452 -1.338 0.539 1.00 0.00 C ATOM 275 C PHE A 22 -1.505 -0.343 0.985 1.00 0.00 C ATOM 276 O PHE A 22 -1.749 -0.146 2.177 1.00 0.00 O ATOM 277 CB PHE A 22 -0.687 -2.715 1.175 1.00 0.00 C ATOM 278 CG PHE A 22 0.172 -3.816 0.602 1.00 0.00 C ATOM 279 CD1 PHE A 22 1.309 -3.525 -0.140 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.159 -5.146 0.808 1.00 0.00 C ATOM 281 CE1 PHE A 22 2.094 -4.534 -0.663 1.00 0.00 C ATOM 282 CE2 PHE A 22 0.624 -6.157 0.287 1.00 0.00 C ATOM 283 CZ PHE A 22 1.751 -5.852 -0.449 1.00 0.00 C ATOM 0 H PHE A 22 1.192 -1.104 1.808 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.518 -1.464 -0.542 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.500 -2.644 2.247 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.736 -2.986 1.051 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.584 -2.495 -0.311 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.039 -5.394 1.382 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.975 -4.291 -1.239 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.354 -7.189 0.456 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.362 -6.644 -0.856 1.00 0.00 H new ATOM 293 N VAL A 23 -2.092 0.307 0.006 1.00 0.00 N ATOM 294 CA VAL A 23 -3.013 1.393 0.241 1.00 0.00 C ATOM 295 C VAL A 23 -4.460 0.933 0.084 1.00 0.00 C ATOM 296 O VAL A 23 -4.845 0.380 -0.948 1.00 0.00 O ATOM 297 CB VAL A 23 -2.676 2.584 -0.701 1.00 0.00 C ATOM 298 CG1 VAL A 23 -1.803 2.126 -1.873 1.00 0.00 C ATOM 299 CG2 VAL A 23 -3.931 3.278 -1.210 1.00 0.00 C ATOM 0 H VAL A 23 -1.942 0.095 -0.980 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.903 1.733 1.271 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.114 3.309 -0.112 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.582 2.978 -2.516 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.872 1.708 -1.491 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.334 1.366 -2.447 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.650 4.103 -1.864 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.541 2.566 -1.766 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.502 3.663 -0.365 1.00 0.00 H new ATOM 309 N ASN A 24 -5.246 1.144 1.131 1.00 0.00 N ATOM 310 CA ASN A 24 -6.643 0.740 1.135 1.00 0.00 C ATOM 311 C ASN A 24 -7.536 1.961 0.944 1.00 0.00 C ATOM 312 O ASN A 24 -7.388 2.956 1.649 1.00 0.00 O ATOM 313 CB ASN A 24 -6.995 0.041 2.450 1.00 0.00 C ATOM 314 CG ASN A 24 -8.360 -0.612 2.410 1.00 0.00 C ATOM 315 OD1 ASN A 24 -9.379 0.035 2.642 1.00 0.00 O ATOM 316 ND2 ASN A 24 -8.387 -1.905 2.131 1.00 0.00 N ATOM 0 H ASN A 24 -4.937 1.595 1.992 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.806 0.042 0.314 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.240 -0.714 2.670 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.966 0.767 3.263 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.277 -2.402 2.102 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.518 -2.405 1.944 1.00 0.00 H new ATOM 323 N HIS A 25 -8.463 1.883 -0.005 1.00 0.00 N ATOM 324 CA HIS A 25 -9.317 3.027 -0.338 1.00 0.00 C ATOM 325 C HIS A 25 -10.571 3.081 0.525 1.00 0.00 C ATOM 326 O HIS A 25 -11.198 4.132 0.650 1.00 0.00 O ATOM 327 CB HIS A 25 -9.712 2.992 -1.815 1.00 0.00 C ATOM 328 CG HIS A 25 -8.633 3.484 -2.724 1.00 0.00 C ATOM 329 ND1 HIS A 25 -8.778 4.584 -3.534 1.00 0.00 N ATOM 330 CD2 HIS A 25 -7.383 3.021 -2.942 1.00 0.00 C ATOM 331 CE1 HIS A 25 -7.664 4.775 -4.212 1.00 0.00 C ATOM 332 NE2 HIS A 25 -6.802 3.841 -3.872 1.00 0.00 N ATOM 0 H HIS A 25 -8.645 1.045 -0.557 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.733 3.925 -0.137 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.973 1.970 -2.091 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.606 3.599 -1.960 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -6.927 2.163 -2.470 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -7.488 5.565 -4.927 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.856 3.744 -4.241 1.00 0.00 H new ATOM 341 N ASN A 26 -10.938 1.955 1.113 1.00 0.00 N ATOM 342 CA ASN A 26 -12.125 1.901 1.962 1.00 0.00 C ATOM 343 C ASN A 26 -11.833 2.554 3.311 1.00 0.00 C ATOM 344 O ASN A 26 -12.626 3.350 3.814 1.00 0.00 O ATOM 345 CB ASN A 26 -12.588 0.454 2.165 1.00 0.00 C ATOM 346 CG ASN A 26 -13.901 0.367 2.928 1.00 0.00 C ATOM 347 OD1 ASN A 26 -14.747 1.256 2.837 1.00 0.00 O ATOM 348 ND2 ASN A 26 -14.082 -0.707 3.681 1.00 0.00 N ATOM 0 H ASN A 26 -10.438 1.070 1.022 1.00 0.00 H new ATOM 0 HA ASN A 26 -12.926 2.448 1.466 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -12.703 -0.028 1.194 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -11.819 -0.098 2.706 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -14.946 -0.818 4.211 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -13.357 -1.423 3.731 1.00 0.00 H new ATOM 355 N THR A 27 -10.677 2.225 3.877 1.00 0.00 N ATOM 356 CA THR A 27 -10.264 2.772 5.164 1.00 0.00 C ATOM 357 C THR A 27 -9.480 4.072 5.000 1.00 0.00 C ATOM 358 O THR A 27 -9.379 4.863 5.943 1.00 0.00 O ATOM 359 CB THR A 27 -9.409 1.766 5.945 1.00 0.00 C ATOM 360 OG1 THR A 27 -8.234 1.419 5.202 1.00 0.00 O ATOM 361 CG2 THR A 27 -10.200 0.508 6.250 1.00 0.00 C ATOM 0 H THR A 27 -10.006 1.579 3.462 1.00 0.00 H new ATOM 0 HA THR A 27 -11.177 2.980 5.722 1.00 0.00 H new ATOM 0 HB THR A 27 -9.115 2.238 6.883 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.700 0.778 5.716 1.00 0.00 H new ATOM 0 HG21 THR A 27 -9.573 -0.191 6.804 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.074 0.764 6.848 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.522 0.045 5.317 1.00 0.00 H new ATOM 369 N ARG A 28 -8.945 4.284 3.792 1.00 0.00 N ATOM 370 CA ARG A 28 -8.103 5.443 3.486 1.00 0.00 C ATOM 371 C ARG A 28 -6.771 5.331 4.229 1.00 0.00 C ATOM 372 O ARG A 28 -6.130 6.334 4.543 1.00 0.00 O ATOM 373 CB ARG A 28 -8.811 6.753 3.859 1.00 0.00 C ATOM 374 CG ARG A 28 -10.203 6.894 3.260 1.00 0.00 C ATOM 375 CD ARG A 28 -10.960 8.046 3.898 1.00 0.00 C ATOM 376 NE ARG A 28 -10.957 7.946 5.360 1.00 0.00 N ATOM 377 CZ ARG A 28 -11.773 8.630 6.166 1.00 0.00 C ATOM 378 NH1 ARG A 28 -12.702 9.433 5.664 1.00 0.00 N ATOM 379 NH2 ARG A 28 -11.661 8.504 7.483 1.00 0.00 N ATOM 0 H ARG A 28 -9.084 3.656 3.000 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.914 5.456 2.413 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.885 6.818 4.945 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -8.198 7.592 3.530 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -10.125 7.057 2.185 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -10.759 5.967 3.402 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -10.509 8.991 3.596 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -11.988 8.053 3.535 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.286 7.311 5.791 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -12.798 9.532 4.653 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -13.320 9.951 6.289 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.952 7.885 7.878 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.283 9.026 8.100 1.00 0.00 H new ATOM 393 N ILE A 29 -6.349 4.097 4.477 1.00 0.00 N ATOM 394 CA ILE A 29 -5.158 3.836 5.278 1.00 0.00 C ATOM 395 C ILE A 29 -4.068 3.161 4.450 1.00 0.00 C ATOM 396 O ILE A 29 -4.346 2.293 3.622 1.00 0.00 O ATOM 397 CB ILE A 29 -5.498 2.955 6.509 1.00 0.00 C ATOM 398 CG1 ILE A 29 -6.411 3.721 7.477 1.00 0.00 C ATOM 399 CG2 ILE A 29 -4.235 2.478 7.227 1.00 0.00 C ATOM 400 CD1 ILE A 29 -5.817 5.021 7.978 1.00 0.00 C ATOM 0 H ILE A 29 -6.816 3.258 4.134 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.785 4.800 5.624 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.025 2.071 6.150 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.357 3.933 6.979 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.637 3.082 8.331 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.513 1.864 8.084 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.627 1.889 6.541 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.663 3.341 7.569 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.520 5.505 8.656 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.886 4.816 8.506 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.617 5.679 7.133 1.00 0.00 H new ATOM 412 N THR A 30 -2.832 3.581 4.672 1.00 0.00 N ATOM 413 CA THR A 30 -1.680 2.965 4.044 1.00 0.00 C ATOM 414 C THR A 30 -0.936 2.078 5.045 1.00 0.00 C ATOM 415 O THR A 30 -0.482 2.549 6.090 1.00 0.00 O ATOM 416 CB THR A 30 -0.741 4.045 3.480 1.00 0.00 C ATOM 417 OG1 THR A 30 -0.648 5.141 4.404 1.00 0.00 O ATOM 418 CG2 THR A 30 -1.251 4.551 2.138 1.00 0.00 C ATOM 0 H THR A 30 -2.603 4.358 5.292 1.00 0.00 H new ATOM 0 HA THR A 30 -2.025 2.339 3.221 1.00 0.00 H new ATOM 0 HB THR A 30 0.246 3.604 3.336 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.259 5.511 4.382 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.573 5.314 1.756 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.300 3.722 1.432 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.245 4.979 2.265 1.00 0.00 H new ATOM 426 N GLN A 31 -0.831 0.794 4.734 1.00 0.00 N ATOM 427 CA GLN A 31 -0.219 -0.179 5.640 1.00 0.00 C ATOM 428 C GLN A 31 0.811 -1.030 4.906 1.00 0.00 C ATOM 429 O GLN A 31 0.698 -1.247 3.702 1.00 0.00 O ATOM 430 CB GLN A 31 -1.298 -1.068 6.271 1.00 0.00 C ATOM 431 CG GLN A 31 -2.268 -0.320 7.171 1.00 0.00 C ATOM 432 CD GLN A 31 -1.642 0.090 8.496 1.00 0.00 C ATOM 433 OE1 GLN A 31 -1.701 -0.647 9.480 1.00 0.00 O ATOM 434 NE2 GLN A 31 -1.023 1.261 8.522 1.00 0.00 N ATOM 0 H GLN A 31 -1.163 0.396 3.856 1.00 0.00 H new ATOM 0 HA GLN A 31 0.294 0.365 6.433 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.860 -1.558 5.476 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -0.813 -1.854 6.850 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.626 0.569 6.652 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.137 -0.949 7.364 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -0.997 1.843 7.684 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.573 1.581 9.380 1.00 0.00 H new ATOM 443 N TRP A 32 1.833 -1.489 5.625 1.00 0.00 N ATOM 444 CA TRP A 32 2.876 -2.319 5.028 1.00 0.00 C ATOM 445 C TRP A 32 2.350 -3.719 4.718 1.00 0.00 C ATOM 446 O TRP A 32 2.408 -4.182 3.578 1.00 0.00 O ATOM 447 CB TRP A 32 4.077 -2.459 5.972 1.00 0.00 C ATOM 448 CG TRP A 32 4.756 -1.174 6.322 1.00 0.00 C ATOM 449 CD1 TRP A 32 4.457 -0.351 7.365 1.00 0.00 C ATOM 450 CD2 TRP A 32 5.866 -0.579 5.645 1.00 0.00 C ATOM 451 NE1 TRP A 32 5.307 0.730 7.372 1.00 0.00 N ATOM 452 CE2 TRP A 32 6.183 0.612 6.323 1.00 0.00 C ATOM 453 CE3 TRP A 32 6.620 -0.937 4.524 1.00 0.00 C ATOM 454 CZ2 TRP A 32 7.225 1.446 5.920 1.00 0.00 C ATOM 455 CZ3 TRP A 32 7.653 -0.112 4.125 1.00 0.00 C ATOM 456 CH2 TRP A 32 7.947 1.066 4.822 1.00 0.00 C ATOM 0 H TRP A 32 1.961 -1.301 6.619 1.00 0.00 H new ATOM 0 HA TRP A 32 3.185 -1.826 4.107 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.743 -2.939 6.892 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.807 -3.125 5.512 1.00 0.00 H new ATOM 0 HD1 TRP A 32 3.668 -0.522 8.082 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.289 1.495 8.047 1.00 0.00 H new ATOM 0 HE3 TRP A 32 6.399 -1.843 3.979 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 7.453 2.357 6.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 8.244 -0.380 3.261 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.762 1.689 4.485 1.00 0.00 H new ATOM 467 N GLU A 33 1.834 -4.386 5.748 1.00 0.00 N ATOM 468 CA GLU A 33 1.447 -5.789 5.640 1.00 0.00 C ATOM 469 C GLU A 33 -0.004 -5.921 5.201 1.00 0.00 C ATOM 470 O GLU A 33 -0.836 -5.065 5.507 1.00 0.00 O ATOM 471 CB GLU A 33 1.621 -6.514 6.982 1.00 0.00 C ATOM 472 CG GLU A 33 2.783 -6.020 7.826 1.00 0.00 C ATOM 473 CD GLU A 33 2.373 -4.924 8.790 1.00 0.00 C ATOM 474 OE1 GLU A 33 1.922 -5.249 9.909 1.00 0.00 O ATOM 475 OE2 GLU A 33 2.504 -3.731 8.439 1.00 0.00 O ATOM 0 H GLU A 33 1.674 -3.976 6.668 1.00 0.00 H new ATOM 0 HA GLU A 33 2.098 -6.244 4.893 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.701 -6.409 7.558 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.757 -7.578 6.789 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.202 -6.855 8.387 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.571 -5.648 7.172 1.00 0.00 H new ATOM 482 N ASP A 34 -0.308 -7.005 4.495 1.00 0.00 N ATOM 483 CA ASP A 34 -1.670 -7.246 4.037 1.00 0.00 C ATOM 484 C ASP A 34 -2.333 -8.347 4.872 1.00 0.00 C ATOM 485 O ASP A 34 -1.695 -9.323 5.262 1.00 0.00 O ATOM 486 CB ASP A 34 -1.694 -7.608 2.547 1.00 0.00 C ATOM 487 CG ASP A 34 -1.362 -9.058 2.272 1.00 0.00 C ATOM 488 OD1 ASP A 34 -0.158 -9.395 2.173 1.00 0.00 O ATOM 489 OD2 ASP A 34 -2.310 -9.857 2.143 1.00 0.00 O ATOM 0 H ASP A 34 0.364 -7.725 4.230 1.00 0.00 H new ATOM 0 HA ASP A 34 -2.238 -6.325 4.168 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -2.682 -7.387 2.144 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.984 -6.974 2.016 1.00 0.00 H new ATOM 494 N PRO A 35 -3.620 -8.156 5.207 1.00 0.00 N ATOM 495 CA PRO A 35 -4.412 -9.130 5.979 1.00 0.00 C ATOM 496 C PRO A 35 -4.476 -10.535 5.367 1.00 0.00 C ATOM 497 CB PRO A 35 -5.823 -8.539 5.980 1.00 0.00 C ATOM 498 CG PRO A 35 -5.681 -7.099 5.627 1.00 0.00 C ATOM 499 CD PRO A 35 -4.369 -6.924 4.916 1.00 0.00 C ATOM 0 HA PRO A 35 -3.958 -9.270 6.960 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.459 -9.054 5.260 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -6.291 -8.654 6.958 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -6.506 -6.779 4.990 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -5.714 -6.481 6.524 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -4.514 -6.793 3.844 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -3.838 -6.043 5.276 1.00 0.00 H new TER 507 PRO A 35 ATOM 508 N GLU B 101 14.250 0.200 11.533 1.00 0.00 N ATOM 509 CA GLU B 101 12.780 0.355 11.473 1.00 0.00 C ATOM 510 C GLU B 101 12.421 1.720 10.893 1.00 0.00 C ATOM 511 O GLU B 101 12.854 2.752 11.408 1.00 0.00 O ATOM 512 CB GLU B 101 12.174 0.210 12.875 1.00 0.00 C ATOM 513 CG GLU B 101 12.769 -0.932 13.696 1.00 0.00 C ATOM 514 CD GLU B 101 12.820 -2.236 12.932 1.00 0.00 C ATOM 515 OE1 GLU B 101 13.777 -2.428 12.155 1.00 0.00 O ATOM 516 OE2 GLU B 101 11.904 -3.065 13.095 1.00 0.00 O ATOM 0 HA GLU B 101 12.373 -0.424 10.829 1.00 0.00 H new ATOM 0 HB2 GLU B 101 12.314 1.145 13.418 1.00 0.00 H new ATOM 0 HB3 GLU B 101 11.099 0.054 12.780 1.00 0.00 H new ATOM 0 HG2 GLU B 101 13.777 -0.661 14.011 1.00 0.00 H new ATOM 0 HG3 GLU B 101 12.178 -1.069 14.602 1.00 0.00 H new ATOM 525 N GLU B 102 11.634 1.731 9.824 1.00 0.00 N ATOM 526 CA GLU B 102 11.255 2.986 9.182 1.00 0.00 C ATOM 527 C GLU B 102 9.741 3.220 9.255 1.00 0.00 C ATOM 528 O GLU B 102 8.955 2.268 9.271 1.00 0.00 O ATOM 529 CB GLU B 102 11.751 3.007 7.728 1.00 0.00 C ATOM 530 CG GLU B 102 11.323 1.806 6.895 1.00 0.00 C ATOM 531 CD GLU B 102 11.984 1.778 5.531 1.00 0.00 C ATOM 532 OE1 GLU B 102 13.106 1.238 5.422 1.00 0.00 O ATOM 533 OE2 GLU B 102 11.397 2.305 4.564 1.00 0.00 O ATOM 0 H GLU B 102 11.248 0.894 9.386 1.00 0.00 H new ATOM 0 HA GLU B 102 11.732 3.803 9.723 1.00 0.00 H new ATOM 0 HB2 GLU B 102 11.387 3.915 7.247 1.00 0.00 H new ATOM 0 HB3 GLU B 102 12.840 3.062 7.730 1.00 0.00 H new ATOM 0 HG2 GLU B 102 11.568 0.890 7.432 1.00 0.00 H new ATOM 0 HG3 GLU B 102 10.240 1.822 6.770 1.00 0.00 H new ATOM 540 N PRO B 103 9.321 4.498 9.315 1.00 0.00 N ATOM 541 CA PRO B 103 7.913 4.895 9.408 1.00 0.00 C ATOM 542 C PRO B 103 7.184 4.811 8.065 1.00 0.00 C ATOM 543 O PRO B 103 7.792 4.994 7.012 1.00 0.00 O ATOM 544 CB PRO B 103 7.967 6.353 9.897 1.00 0.00 C ATOM 545 CG PRO B 103 9.411 6.649 10.152 1.00 0.00 C ATOM 546 CD PRO B 103 10.192 5.677 9.319 1.00 0.00 C ATOM 0 HA PRO B 103 7.359 4.232 10.073 1.00 0.00 H new ATOM 0 HB2 PRO B 103 7.556 7.031 9.149 1.00 0.00 H new ATOM 0 HB3 PRO B 103 7.376 6.483 10.804 1.00 0.00 H new ATOM 0 HG2 PRO B 103 9.652 7.676 9.879 1.00 0.00 H new ATOM 0 HG3 PRO B 103 9.651 6.536 11.209 1.00 0.00 H new ATOM 0 HD2 PRO B 103 10.369 6.055 8.312 1.00 0.00 H new ATOM 0 HD3 PRO B 103 11.168 5.460 9.754 1.00 0.00 H new ATOM 554 N PRO B 104 5.874 4.515 8.087 1.00 0.00 N ATOM 555 CA PRO B 104 5.069 4.403 6.865 1.00 0.00 C ATOM 556 C PRO B 104 4.681 5.761 6.278 1.00 0.00 C ATOM 557 O PRO B 104 4.518 6.743 7.003 1.00 0.00 O ATOM 558 CB PRO B 104 3.822 3.669 7.351 1.00 0.00 C ATOM 559 CG PRO B 104 3.676 4.084 8.776 1.00 0.00 C ATOM 560 CD PRO B 104 5.076 4.269 9.302 1.00 0.00 C ATOM 0 HA PRO B 104 5.613 3.900 6.066 1.00 0.00 H new ATOM 0 HB2 PRO B 104 2.945 3.945 6.765 1.00 0.00 H new ATOM 0 HB3 PRO B 104 3.937 2.589 7.262 1.00 0.00 H new ATOM 0 HG2 PRO B 104 3.104 5.008 8.856 1.00 0.00 H new ATOM 0 HG3 PRO B 104 3.141 3.327 9.350 1.00 0.00 H new ATOM 0 HD2 PRO B 104 5.136 5.107 9.997 1.00 0.00 H new ATOM 0 HD3 PRO B 104 5.423 3.385 9.837 1.00 0.00 H new ATOM 568 N PRO B 105 4.541 5.827 4.945 1.00 0.00 N ATOM 569 CA PRO B 105 4.110 7.039 4.245 1.00 0.00 C ATOM 570 C PRO B 105 2.597 7.259 4.338 1.00 0.00 C ATOM 571 O PRO B 105 1.820 6.303 4.413 1.00 0.00 O ATOM 572 CB PRO B 105 4.525 6.781 2.785 1.00 0.00 C ATOM 573 CG PRO B 105 5.306 5.503 2.803 1.00 0.00 C ATOM 574 CD PRO B 105 4.831 4.745 4.006 1.00 0.00 C ATOM 0 HA PRO B 105 4.556 7.935 4.676 1.00 0.00 H new ATOM 0 HB2 PRO B 105 3.651 6.696 2.139 1.00 0.00 H new ATOM 0 HB3 PRO B 105 5.128 7.603 2.399 1.00 0.00 H new ATOM 0 HG2 PRO B 105 5.139 4.931 1.890 1.00 0.00 H new ATOM 0 HG3 PRO B 105 6.376 5.701 2.864 1.00 0.00 H new ATOM 0 HD2 PRO B 105 3.948 4.145 3.789 1.00 0.00 H new ATOM 0 HD3 PRO B 105 5.593 4.065 4.388 1.00 0.00 H new ATOM 582 N PRO B 106 2.163 8.528 4.335 1.00 0.00 N ATOM 583 CA PRO B 106 0.747 8.893 4.422 1.00 0.00 C ATOM 584 C PRO B 106 -0.001 8.721 3.098 1.00 0.00 C ATOM 585 O PRO B 106 0.579 8.861 2.019 1.00 0.00 O ATOM 586 CB PRO B 106 0.774 10.378 4.821 1.00 0.00 C ATOM 587 CG PRO B 106 2.212 10.721 5.049 1.00 0.00 C ATOM 588 CD PRO B 106 3.012 9.716 4.271 1.00 0.00 C ATOM 0 HA PRO B 106 0.221 8.251 5.129 1.00 0.00 H new ATOM 0 HB2 PRO B 106 0.345 11.000 4.036 1.00 0.00 H new ATOM 0 HB3 PRO B 106 0.185 10.550 5.722 1.00 0.00 H new ATOM 0 HG2 PRO B 106 2.428 11.735 4.713 1.00 0.00 H new ATOM 0 HG3 PRO B 106 2.459 10.678 6.110 1.00 0.00 H new ATOM 0 HD2 PRO B 106 3.183 10.039 3.244 1.00 0.00 H new ATOM 0 HD3 PRO B 106 3.991 9.541 4.718 1.00 0.00 H new ATOM 596 N TYR B 107 -1.289 8.407 3.199 1.00 0.00 N ATOM 597 CA TYR B 107 -2.161 8.287 2.035 1.00 0.00 C ATOM 598 C TYR B 107 -2.576 9.673 1.534 1.00 0.00 C ATOM 599 O TYR B 107 -1.949 10.225 0.631 1.00 0.00 O ATOM 600 CB TYR B 107 -3.392 7.443 2.400 1.00 0.00 C ATOM 601 CG TYR B 107 -4.440 7.325 1.309 1.00 0.00 C ATOM 602 CD1 TYR B 107 -4.205 6.585 0.156 1.00 0.00 C ATOM 603 CD2 TYR B 107 -5.673 7.951 1.447 1.00 0.00 C ATOM 604 CE1 TYR B 107 -5.168 6.480 -0.831 1.00 0.00 C ATOM 605 CE2 TYR B 107 -6.639 7.849 0.467 1.00 0.00 C ATOM 606 CZ TYR B 107 -6.382 7.111 -0.671 1.00 0.00 C ATOM 607 OH TYR B 107 -7.342 7.012 -1.655 1.00 0.00 O ATOM 0 H TYR B 107 -1.757 8.229 4.088 1.00 0.00 H new ATOM 0 HA TYR B 107 -1.621 7.789 1.230 1.00 0.00 H new ATOM 0 HB2 TYR B 107 -3.059 6.441 2.671 1.00 0.00 H new ATOM 0 HB3 TYR B 107 -3.859 7.874 3.285 1.00 0.00 H new ATOM 0 HD1 TYR B 107 -3.256 6.085 0.029 1.00 0.00 H new ATOM 0 HD2 TYR B 107 -5.879 8.527 2.337 1.00 0.00 H new ATOM 0 HE1 TYR B 107 -4.969 5.906 -1.724 1.00 0.00 H new ATOM 0 HE2 TYR B 107 -7.591 8.344 0.590 1.00 0.00 H new ATOM 0 HH TYR B 107 -7.618 7.910 -1.934 1.00 0.00 H new ATOM 617 N GLU B 108 -3.618 10.222 2.157 1.00 0.00 N ATOM 618 CA GLU B 108 -4.134 11.557 1.844 1.00 0.00 C ATOM 619 C GLU B 108 -4.348 11.789 0.344 1.00 0.00 C ATOM 620 O GLU B 108 -3.505 12.383 -0.337 1.00 0.00 O ATOM 621 CB GLU B 108 -3.226 12.637 2.436 1.00 0.00 C ATOM 622 CG GLU B 108 -3.202 12.622 3.957 1.00 0.00 C ATOM 623 CD GLU B 108 -2.396 13.760 4.542 1.00 0.00 C ATOM 624 OE1 GLU B 108 -2.899 14.903 4.545 1.00 0.00 O ATOM 625 OE2 GLU B 108 -1.274 13.512 5.027 1.00 0.00 O ATOM 0 H GLU B 108 -4.133 9.750 2.900 1.00 0.00 H new ATOM 0 HA GLU B 108 -5.119 11.623 2.306 1.00 0.00 H new ATOM 0 HB2 GLU B 108 -2.212 12.498 2.060 1.00 0.00 H new ATOM 0 HB3 GLU B 108 -3.562 13.615 2.093 1.00 0.00 H new ATOM 0 HG2 GLU B 108 -4.224 12.676 4.332 1.00 0.00 H new ATOM 0 HG3 GLU B 108 -2.786 11.675 4.300 1.00 0.00 H new ATOM 632 N ASP B 109 -5.474 11.300 -0.161 1.00 0.00 N ATOM 633 CA ASP B 109 -5.899 11.573 -1.531 1.00 0.00 C ATOM 634 C ASP B 109 -7.375 11.222 -1.675 1.00 0.00 C ATOM 635 O ASP B 109 -8.218 12.126 -1.489 1.00 0.00 O ATOM 636 CB ASP B 109 -5.064 10.789 -2.552 1.00 0.00 C ATOM 637 CG ASP B 109 -5.253 11.290 -3.975 1.00 0.00 C ATOM 638 OD1 ASP B 109 -6.408 11.354 -4.450 1.00 0.00 O ATOM 639 OD2 ASP B 109 -4.245 11.613 -4.639 1.00 0.00 O ATOM 640 OXT ASP B 109 -7.691 10.037 -1.928 1.00 0.00 O ATOM 0 H ASP B 109 -6.116 10.706 0.363 1.00 0.00 H new ATOM 0 HA ASP B 109 -5.747 12.633 -1.735 1.00 0.00 H new ATOM 0 HB2 ASP B 109 -4.010 10.860 -2.284 1.00 0.00 H new ATOM 0 HB3 ASP B 109 -5.335 9.734 -2.504 1.00 0.00 H new TER 645 ASP B 109