USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 280 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= 0.356 K(o=0.94,f=-9.2!) USER MOD Set 1.2: B 107 TYR OH : rot -24:sc= 0.588 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0572 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0138 USER MOD Single : A 17 ASN : amide:sc= -0.0664 K(o=-0.066,f=-1.6!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.387 K(o=0.39,f=-8.5!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= -1.95! USER MOD Single : A 30 THR OG1 : rot 48:sc= 0.0171 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 5 1.608 -11.016 -2.984 1.00 0.00 N ATOM 2 CA PRO A 5 0.703 -10.403 -3.952 1.00 0.00 C ATOM 3 C PRO A 5 -0.542 -9.905 -3.235 1.00 0.00 C ATOM 4 O PRO A 5 -1.016 -10.556 -2.316 1.00 0.00 O ATOM 5 CB PRO A 5 0.353 -11.545 -4.918 1.00 0.00 C ATOM 6 CG PRO A 5 1.343 -12.627 -4.633 1.00 0.00 C ATOM 7 CD PRO A 5 1.744 -12.461 -3.193 1.00 0.00 C ATOM 0 HA PRO A 5 1.139 -9.548 -4.469 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.667 -11.895 -4.759 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.419 -11.216 -5.955 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.905 -13.610 -4.804 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.209 -12.545 -5.290 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.097 -13.029 -2.525 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.764 -12.801 -3.015 1.00 0.00 H new ATOM 15 N LEU A 6 -1.093 -8.778 -3.652 1.00 0.00 N ATOM 16 CA LEU A 6 -2.150 -8.156 -2.870 1.00 0.00 C ATOM 17 C LEU A 6 -3.534 -8.659 -3.285 1.00 0.00 C ATOM 18 O LEU A 6 -3.780 -8.959 -4.455 1.00 0.00 O ATOM 19 CB LEU A 6 -2.068 -6.600 -2.900 1.00 0.00 C ATOM 20 CG LEU A 6 -2.169 -5.847 -4.254 1.00 0.00 C ATOM 21 CD1 LEU A 6 -1.110 -6.303 -5.246 1.00 0.00 C ATOM 22 CD2 LEU A 6 -3.558 -5.950 -4.859 1.00 0.00 C ATOM 0 H LEU A 6 -0.835 -8.284 -4.506 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.993 -8.459 -1.835 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.862 -6.220 -2.257 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.122 -6.316 -2.440 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.980 -4.796 -4.034 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.221 -5.748 -6.178 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.119 -6.120 -4.830 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.230 -7.369 -5.442 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.584 -5.409 -5.805 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.802 -6.998 -5.033 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.286 -5.517 -4.174 1.00 0.00 H new ATOM 34 N PRO A 7 -4.435 -8.802 -2.302 1.00 0.00 N ATOM 35 CA PRO A 7 -5.826 -9.150 -2.523 1.00 0.00 C ATOM 36 C PRO A 7 -6.630 -7.872 -2.610 1.00 0.00 C ATOM 37 O PRO A 7 -6.848 -7.202 -1.598 1.00 0.00 O ATOM 38 CB PRO A 7 -6.170 -9.935 -1.259 1.00 0.00 C ATOM 39 CG PRO A 7 -5.282 -9.366 -0.186 1.00 0.00 C ATOM 40 CD PRO A 7 -4.177 -8.588 -0.870 1.00 0.00 C ATOM 0 HA PRO A 7 -6.025 -9.714 -3.434 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.223 -9.822 -1.000 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.988 -11.001 -1.396 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.852 -8.717 0.479 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.865 -10.164 0.428 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.212 -7.530 -0.610 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.192 -8.954 -0.582 1.00 0.00 H new ATOM 48 N PRO A 8 -7.083 -7.468 -3.797 1.00 0.00 N ATOM 49 CA PRO A 8 -7.356 -6.074 -3.982 1.00 0.00 C ATOM 50 C PRO A 8 -8.764 -5.629 -3.628 1.00 0.00 C ATOM 51 O PRO A 8 -9.682 -5.630 -4.440 1.00 0.00 O ATOM 52 CB PRO A 8 -7.094 -5.895 -5.480 1.00 0.00 C ATOM 53 CG PRO A 8 -7.359 -7.237 -6.105 1.00 0.00 C ATOM 54 CD PRO A 8 -7.319 -8.271 -5.002 1.00 0.00 C ATOM 0 HA PRO A 8 -6.745 -5.465 -3.316 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.747 -5.131 -5.903 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.068 -5.574 -5.662 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.330 -7.243 -6.601 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.611 -7.460 -6.866 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.254 -8.828 -4.938 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.524 -9.000 -5.162 1.00 0.00 H new ATOM 62 N GLY A 9 -8.895 -5.287 -2.357 1.00 0.00 N ATOM 63 CA GLY A 9 -9.592 -4.094 -1.957 1.00 0.00 C ATOM 64 C GLY A 9 -8.536 -3.014 -1.899 1.00 0.00 C ATOM 65 O GLY A 9 -8.800 -1.815 -1.994 1.00 0.00 O ATOM 0 H GLY A 9 -8.519 -5.833 -1.581 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.376 -3.839 -2.670 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.073 -4.226 -0.988 1.00 0.00 H new ATOM 69 N TRP A 10 -7.310 -3.525 -1.757 1.00 0.00 N ATOM 70 CA TRP A 10 -6.083 -2.765 -1.652 1.00 0.00 C ATOM 71 C TRP A 10 -5.500 -2.525 -3.036 1.00 0.00 C ATOM 72 O TRP A 10 -5.696 -3.333 -3.951 1.00 0.00 O ATOM 73 CB TRP A 10 -5.044 -3.569 -0.856 1.00 0.00 C ATOM 74 CG TRP A 10 -5.486 -4.027 0.506 1.00 0.00 C ATOM 75 CD1 TRP A 10 -6.386 -5.020 0.795 1.00 0.00 C ATOM 76 CD2 TRP A 10 -4.996 -3.556 1.762 1.00 0.00 C ATOM 77 NE1 TRP A 10 -6.504 -5.163 2.155 1.00 0.00 N ATOM 78 CE2 TRP A 10 -5.657 -4.281 2.769 1.00 0.00 C ATOM 79 CE3 TRP A 10 -4.070 -2.583 2.133 1.00 0.00 C ATOM 80 CZ2 TRP A 10 -5.418 -4.066 4.121 1.00 0.00 C ATOM 81 CZ3 TRP A 10 -3.828 -2.374 3.473 1.00 0.00 C ATOM 82 CH2 TRP A 10 -4.499 -3.113 4.455 1.00 0.00 C ATOM 0 H TRP A 10 -7.149 -4.531 -1.711 1.00 0.00 H new ATOM 0 HA TRP A 10 -6.308 -1.819 -1.159 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.762 -4.444 -1.441 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.148 -2.959 -0.742 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.923 -5.603 0.061 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -7.123 -5.820 2.631 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.551 -2.003 1.384 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.940 -4.631 4.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.108 -1.627 3.771 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.285 -2.926 5.497 1.00 0.00 H new ATOM 93 N GLU A 11 -4.802 -1.427 -3.196 1.00 0.00 N ATOM 94 CA GLU A 11 -4.091 -1.160 -4.417 1.00 0.00 C ATOM 95 C GLU A 11 -2.608 -1.203 -4.099 1.00 0.00 C ATOM 96 O GLU A 11 -2.197 -0.917 -2.972 1.00 0.00 O ATOM 97 CB GLU A 11 -4.469 0.204 -4.978 1.00 0.00 C ATOM 98 CG GLU A 11 -4.040 1.335 -4.076 1.00 0.00 C ATOM 99 CD GLU A 11 -5.037 2.466 -4.029 1.00 0.00 C ATOM 100 OE1 GLU A 11 -5.069 3.279 -4.981 1.00 0.00 O ATOM 101 OE2 GLU A 11 -5.782 2.554 -3.036 1.00 0.00 O ATOM 0 H GLU A 11 -4.713 -0.699 -2.487 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.347 -1.905 -5.171 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -4.010 0.331 -5.959 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -5.548 0.248 -5.123 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.889 0.950 -3.068 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.079 1.720 -4.418 1.00 0.00 H new ATOM 108 N LYS A 12 -1.809 -1.585 -5.055 1.00 0.00 N ATOM 109 CA LYS A 12 -0.395 -1.626 -4.861 1.00 0.00 C ATOM 110 C LYS A 12 0.224 -0.324 -5.372 1.00 0.00 C ATOM 111 O LYS A 12 0.198 -0.048 -6.573 1.00 0.00 O ATOM 112 CB LYS A 12 0.157 -2.842 -5.601 1.00 0.00 C ATOM 113 CG LYS A 12 1.627 -3.054 -5.372 1.00 0.00 C ATOM 114 CD LYS A 12 2.473 -2.242 -6.337 1.00 0.00 C ATOM 115 CE LYS A 12 2.250 -2.694 -7.772 1.00 0.00 C ATOM 116 NZ LYS A 12 3.017 -1.877 -8.745 1.00 0.00 N ATOM 0 H LYS A 12 -2.120 -1.874 -5.982 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.147 -1.718 -3.804 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.386 -3.731 -5.282 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.025 -2.723 -6.669 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.878 -2.778 -4.348 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.863 -4.112 -5.484 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.225 -1.185 -6.242 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.527 -2.347 -6.079 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.540 -3.740 -7.870 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.188 -2.634 -8.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.833 -2.222 -9.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.723 -0.882 -8.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.033 -1.954 -8.538 1.00 0.00 H new ATOM 130 N ARG A 13 0.762 0.482 -4.465 1.00 0.00 N ATOM 131 CA ARG A 13 1.412 1.727 -4.858 1.00 0.00 C ATOM 132 C ARG A 13 2.832 1.808 -4.316 1.00 0.00 C ATOM 133 O ARG A 13 3.105 1.417 -3.180 1.00 0.00 O ATOM 134 CB ARG A 13 0.626 2.956 -4.380 1.00 0.00 C ATOM 135 CG ARG A 13 -0.748 3.121 -5.013 1.00 0.00 C ATOM 136 CD ARG A 13 -1.390 4.433 -4.577 1.00 0.00 C ATOM 137 NE ARG A 13 -2.691 4.668 -5.204 1.00 0.00 N ATOM 138 CZ ARG A 13 -3.159 5.877 -5.524 1.00 0.00 C ATOM 139 NH1 ARG A 13 -2.423 6.963 -5.313 1.00 0.00 N ATOM 140 NH2 ARG A 13 -4.366 5.996 -6.058 1.00 0.00 N ATOM 0 H ARG A 13 0.762 0.299 -3.462 1.00 0.00 H new ATOM 0 HA ARG A 13 1.441 1.727 -5.948 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.507 2.895 -3.298 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.215 3.849 -4.586 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.658 3.098 -6.099 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.387 2.286 -4.728 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.510 4.430 -3.494 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.721 5.258 -4.821 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.277 3.858 -5.409 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.493 6.877 -4.904 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.788 7.883 -5.560 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.935 5.166 -6.223 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.726 6.918 -6.304 1.00 0.00 H new ATOM 154 N THR A 14 3.726 2.289 -5.160 1.00 0.00 N ATOM 155 CA THR A 14 5.068 2.671 -4.756 1.00 0.00 C ATOM 156 C THR A 14 5.076 4.139 -4.365 1.00 0.00 C ATOM 157 O THR A 14 4.280 4.929 -4.878 1.00 0.00 O ATOM 158 CB THR A 14 6.107 2.459 -5.885 1.00 0.00 C ATOM 159 OG1 THR A 14 5.434 2.298 -7.147 1.00 0.00 O ATOM 160 CG2 THR A 14 7.014 1.258 -5.615 1.00 0.00 C ATOM 0 H THR A 14 3.540 2.427 -6.153 1.00 0.00 H new ATOM 0 HA THR A 14 5.346 2.036 -3.915 1.00 0.00 H new ATOM 0 HB THR A 14 6.742 3.344 -5.918 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.097 2.166 -7.857 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.726 1.149 -6.433 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.555 1.413 -4.681 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.409 0.355 -5.538 1.00 0.00 H new ATOM 168 N ASP A 15 5.957 4.506 -3.458 1.00 0.00 N ATOM 169 CA ASP A 15 6.206 5.908 -3.225 1.00 0.00 C ATOM 170 C ASP A 15 7.309 6.238 -4.199 1.00 0.00 C ATOM 171 O ASP A 15 8.088 5.348 -4.541 1.00 0.00 O ATOM 172 CB ASP A 15 6.632 6.240 -1.779 1.00 0.00 C ATOM 173 CG ASP A 15 7.968 5.654 -1.366 1.00 0.00 C ATOM 174 OD1 ASP A 15 8.354 4.598 -1.885 1.00 0.00 O ATOM 175 OD2 ASP A 15 8.648 6.270 -0.518 1.00 0.00 O ATOM 0 H ASP A 15 6.502 3.865 -2.881 1.00 0.00 H new ATOM 0 HA ASP A 15 5.297 6.493 -3.366 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.674 7.323 -1.666 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.864 5.878 -1.095 1.00 0.00 H new ATOM 180 N SER A 16 7.351 7.482 -4.654 1.00 0.00 N ATOM 181 CA SER A 16 7.950 7.848 -5.938 1.00 0.00 C ATOM 182 C SER A 16 9.091 6.932 -6.394 1.00 0.00 C ATOM 183 O SER A 16 9.046 6.415 -7.513 1.00 0.00 O ATOM 184 CB SER A 16 8.443 9.289 -5.856 1.00 0.00 C ATOM 185 OG SER A 16 7.402 10.146 -5.417 1.00 0.00 O ATOM 0 H SER A 16 6.968 8.276 -4.141 1.00 0.00 H new ATOM 0 HA SER A 16 7.169 7.733 -6.690 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.288 9.352 -5.170 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.801 9.613 -6.833 1.00 0.00 H new ATOM 0 HG SER A 16 7.735 11.066 -5.368 1.00 0.00 H new ATOM 191 N ASN A 17 10.101 6.706 -5.562 1.00 0.00 N ATOM 192 CA ASN A 17 11.225 5.912 -6.016 1.00 0.00 C ATOM 193 C ASN A 17 11.043 4.416 -5.719 1.00 0.00 C ATOM 194 O ASN A 17 10.668 3.637 -6.595 1.00 0.00 O ATOM 195 CB ASN A 17 12.531 6.423 -5.401 1.00 0.00 C ATOM 196 CG ASN A 17 13.742 6.062 -6.244 1.00 0.00 C ATOM 197 OD1 ASN A 17 13.644 5.944 -7.463 1.00 0.00 O ATOM 198 ND2 ASN A 17 14.893 5.908 -5.609 1.00 0.00 N ATOM 0 H ASN A 17 10.162 7.049 -4.603 1.00 0.00 H new ATOM 0 HA ASN A 17 11.274 6.022 -7.099 1.00 0.00 H new ATOM 0 HB2 ASN A 17 12.478 7.506 -5.289 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.648 6.004 -4.402 1.00 0.00 H new ATOM 0 HD21 ASN A 17 15.739 5.683 -6.133 1.00 0.00 H new ATOM 0 HD22 ASN A 17 14.934 6.014 -4.595 1.00 0.00 H new ATOM 205 N GLY A 18 11.324 4.041 -4.474 1.00 0.00 N ATOM 206 CA GLY A 18 11.487 2.639 -4.116 1.00 0.00 C ATOM 207 C GLY A 18 10.275 1.861 -3.642 1.00 0.00 C ATOM 208 O GLY A 18 9.998 0.780 -4.159 1.00 0.00 O ATOM 0 H GLY A 18 11.443 4.691 -3.697 1.00 0.00 H new ATOM 0 HA2 GLY A 18 11.892 2.121 -4.985 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.242 2.584 -3.332 1.00 0.00 H new ATOM 212 N ARG A 19 9.558 2.381 -2.658 1.00 0.00 N ATOM 213 CA ARG A 19 8.843 1.500 -1.725 1.00 0.00 C ATOM 214 C ARG A 19 7.442 1.151 -2.166 1.00 0.00 C ATOM 215 O ARG A 19 6.633 2.020 -2.466 1.00 0.00 O ATOM 216 CB ARG A 19 8.737 2.126 -0.341 1.00 0.00 C ATOM 217 CG ARG A 19 10.055 2.366 0.360 1.00 0.00 C ATOM 218 CD ARG A 19 9.829 3.097 1.669 1.00 0.00 C ATOM 219 NE ARG A 19 9.504 4.504 1.461 1.00 0.00 N ATOM 220 CZ ARG A 19 9.478 5.418 2.425 1.00 0.00 C ATOM 221 NH1 ARG A 19 9.718 5.077 3.690 1.00 0.00 N ATOM 222 NH2 ARG A 19 9.189 6.672 2.119 1.00 0.00 N ATOM 0 H ARG A 19 9.452 3.380 -2.480 1.00 0.00 H new ATOM 0 HA ARG A 19 9.440 0.588 -1.704 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.212 3.077 -0.429 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.123 1.480 0.286 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.553 1.415 0.548 1.00 0.00 H new ATOM 0 HG3 ARG A 19 10.715 2.950 -0.281 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.020 2.615 2.218 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.724 3.019 2.287 1.00 0.00 H new ATOM 0 HE ARG A 19 9.282 4.806 0.512 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.924 4.106 3.926 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.696 5.786 4.422 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.989 6.928 1.152 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.166 7.383 2.850 1.00 0.00 H new ATOM 236 N VAL A 20 7.166 -0.139 -2.150 1.00 0.00 N ATOM 237 CA VAL A 20 5.833 -0.650 -2.386 1.00 0.00 C ATOM 238 C VAL A 20 5.131 -0.880 -1.053 1.00 0.00 C ATOM 239 O VAL A 20 5.693 -1.469 -0.128 1.00 0.00 O ATOM 240 CB VAL A 20 5.854 -1.963 -3.206 1.00 0.00 C ATOM 241 CG1 VAL A 20 6.763 -3.006 -2.568 1.00 0.00 C ATOM 242 CG2 VAL A 20 4.443 -2.507 -3.377 1.00 0.00 C ATOM 0 H VAL A 20 7.863 -0.862 -1.972 1.00 0.00 H new ATOM 0 HA VAL A 20 5.288 0.092 -2.970 1.00 0.00 H new ATOM 0 HB VAL A 20 6.260 -1.734 -4.192 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.753 -3.914 -3.170 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.780 -2.618 -2.513 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.407 -3.233 -1.563 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.477 -3.430 -3.956 1.00 0.00 H new ATOM 0 HG22 VAL A 20 4.010 -2.708 -2.397 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.831 -1.773 -3.901 1.00 0.00 H new ATOM 252 N TYR A 21 3.920 -0.381 -0.955 1.00 0.00 N ATOM 253 CA TYR A 21 3.125 -0.512 0.244 1.00 0.00 C ATOM 254 C TYR A 21 1.655 -0.655 -0.103 1.00 0.00 C ATOM 255 O TYR A 21 1.201 -0.162 -1.137 1.00 0.00 O ATOM 256 CB TYR A 21 3.393 0.653 1.211 1.00 0.00 C ATOM 257 CG TYR A 21 3.204 2.034 0.617 1.00 0.00 C ATOM 258 CD1 TYR A 21 1.942 2.565 0.374 1.00 0.00 C ATOM 259 CD2 TYR A 21 4.313 2.812 0.308 1.00 0.00 C ATOM 260 CE1 TYR A 21 1.796 3.831 -0.164 1.00 0.00 C ATOM 261 CE2 TYR A 21 4.177 4.072 -0.226 1.00 0.00 C ATOM 262 CZ TYR A 21 2.915 4.580 -0.462 1.00 0.00 C ATOM 263 OH TYR A 21 2.773 5.838 -0.998 1.00 0.00 O ATOM 0 H TYR A 21 3.457 0.129 -1.707 1.00 0.00 H new ATOM 0 HA TYR A 21 3.420 -1.424 0.764 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.732 0.550 2.072 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.415 0.570 1.582 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.064 1.981 0.608 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.302 2.419 0.491 1.00 0.00 H new ATOM 0 HE1 TYR A 21 0.810 4.231 -0.350 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.052 4.661 -0.459 1.00 0.00 H new ATOM 0 HH TYR A 21 3.658 6.231 -1.148 1.00 0.00 H new ATOM 273 N PHE A 22 0.920 -1.356 0.745 1.00 0.00 N ATOM 274 CA PHE A 22 -0.458 -1.694 0.449 1.00 0.00 C ATOM 275 C PHE A 22 -1.372 -0.600 0.963 1.00 0.00 C ATOM 276 O PHE A 22 -1.448 -0.329 2.165 1.00 0.00 O ATOM 277 CB PHE A 22 -0.823 -3.043 1.074 1.00 0.00 C ATOM 278 CG PHE A 22 0.093 -4.152 0.650 1.00 0.00 C ATOM 279 CD1 PHE A 22 -0.096 -4.805 -0.558 1.00 0.00 C ATOM 280 CD2 PHE A 22 1.152 -4.536 1.455 1.00 0.00 C ATOM 281 CE1 PHE A 22 0.755 -5.820 -0.953 1.00 0.00 C ATOM 282 CE2 PHE A 22 2.007 -5.546 1.064 1.00 0.00 C ATOM 283 CZ PHE A 22 1.808 -6.189 -0.142 1.00 0.00 C ATOM 0 H PHE A 22 1.257 -1.701 1.644 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.582 -1.778 -0.631 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.797 -2.953 2.160 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.846 -3.299 0.800 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.917 -4.517 -1.198 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.311 -4.039 2.401 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.596 -6.323 -1.895 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.831 -5.833 1.700 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.476 -6.980 -0.450 1.00 0.00 H new ATOM 293 N VAL A 23 -2.031 0.043 0.024 1.00 0.00 N ATOM 294 CA VAL A 23 -2.888 1.174 0.302 1.00 0.00 C ATOM 295 C VAL A 23 -4.327 0.841 -0.078 1.00 0.00 C ATOM 296 O VAL A 23 -4.570 0.167 -1.073 1.00 0.00 O ATOM 297 CB VAL A 23 -2.374 2.430 -0.450 1.00 0.00 C ATOM 298 CG1 VAL A 23 -1.699 2.041 -1.765 1.00 0.00 C ATOM 299 CG2 VAL A 23 -3.493 3.428 -0.703 1.00 0.00 C ATOM 0 H VAL A 23 -1.986 -0.207 -0.964 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.865 1.394 1.369 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.635 2.912 0.190 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.347 2.939 -2.273 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.853 1.385 -1.560 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.415 1.521 -2.401 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.095 4.294 -1.231 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.269 2.959 -1.308 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.918 3.747 0.249 1.00 0.00 H new ATOM 309 N ASN A 24 -5.275 1.280 0.738 1.00 0.00 N ATOM 310 CA ASN A 24 -6.677 0.972 0.508 1.00 0.00 C ATOM 311 C ASN A 24 -7.525 2.223 0.703 1.00 0.00 C ATOM 312 O ASN A 24 -7.467 2.860 1.754 1.00 0.00 O ATOM 313 CB ASN A 24 -7.113 -0.139 1.468 1.00 0.00 C ATOM 314 CG ASN A 24 -8.483 -0.714 1.161 1.00 0.00 C ATOM 315 OD1 ASN A 24 -9.366 -0.030 0.646 1.00 0.00 O ATOM 316 ND2 ASN A 24 -8.663 -1.987 1.475 1.00 0.00 N ATOM 0 H ASN A 24 -5.098 1.850 1.565 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.815 0.627 -0.517 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.377 -0.943 1.436 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.114 0.253 2.485 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.560 -2.436 1.291 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.904 -2.519 1.901 1.00 0.00 H new ATOM 323 N HIS A 25 -8.304 2.575 -0.315 1.00 0.00 N ATOM 324 CA HIS A 25 -9.159 3.760 -0.248 1.00 0.00 C ATOM 325 C HIS A 25 -10.340 3.533 0.684 1.00 0.00 C ATOM 326 O HIS A 25 -10.787 4.454 1.366 1.00 0.00 O ATOM 327 CB HIS A 25 -9.693 4.150 -1.633 1.00 0.00 C ATOM 328 CG HIS A 25 -8.644 4.627 -2.586 1.00 0.00 C ATOM 329 ND1 HIS A 25 -8.031 5.848 -2.481 1.00 0.00 N ATOM 330 CD2 HIS A 25 -8.093 4.026 -3.659 1.00 0.00 C ATOM 331 CE1 HIS A 25 -7.143 5.976 -3.446 1.00 0.00 C ATOM 332 NE2 HIS A 25 -7.157 4.881 -4.179 1.00 0.00 N ATOM 0 H HIS A 25 -8.363 2.060 -1.194 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.539 4.570 0.137 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.199 3.289 -2.070 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.442 4.933 -1.513 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -8.344 3.047 -4.040 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -6.509 6.835 -3.609 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -6.571 4.701 -4.994 1.00 0.00 H new ATOM 341 N ASN A 26 -10.831 2.301 0.720 1.00 0.00 N ATOM 342 CA ASN A 26 -12.028 1.983 1.486 1.00 0.00 C ATOM 343 C ASN A 26 -11.737 2.083 2.978 1.00 0.00 C ATOM 344 O ASN A 26 -12.588 2.497 3.765 1.00 0.00 O ATOM 345 CB ASN A 26 -12.527 0.579 1.133 1.00 0.00 C ATOM 346 CG ASN A 26 -13.985 0.370 1.493 1.00 0.00 C ATOM 347 OD1 ASN A 26 -14.879 0.658 0.694 1.00 0.00 O ATOM 348 ND2 ASN A 26 -14.240 -0.154 2.681 1.00 0.00 N ATOM 0 H ASN A 26 -10.420 1.507 0.229 1.00 0.00 H new ATOM 0 HA ASN A 26 -12.808 2.701 1.233 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -12.392 0.408 0.065 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -11.919 -0.160 1.654 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -15.204 -0.333 2.963 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -13.473 -0.379 3.315 1.00 0.00 H new ATOM 355 N THR A 27 -10.531 1.695 3.365 1.00 0.00 N ATOM 356 CA THR A 27 -10.109 1.797 4.750 1.00 0.00 C ATOM 357 C THR A 27 -9.449 3.146 5.028 1.00 0.00 C ATOM 358 O THR A 27 -9.443 3.620 6.168 1.00 0.00 O ATOM 359 CB THR A 27 -9.138 0.669 5.123 1.00 0.00 C ATOM 360 OG1 THR A 27 -7.949 0.756 4.329 1.00 0.00 O ATOM 361 CG2 THR A 27 -9.781 -0.698 4.924 1.00 0.00 C ATOM 0 H THR A 27 -9.828 1.306 2.737 1.00 0.00 H new ATOM 0 HA THR A 27 -11.006 1.707 5.363 1.00 0.00 H new ATOM 0 HB THR A 27 -8.883 0.784 6.176 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.336 0.032 4.577 1.00 0.00 H new ATOM 0 HG21 THR A 27 -9.070 -1.478 5.196 1.00 0.00 H new ATOM 0 HG22 THR A 27 -10.667 -0.779 5.554 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.067 -0.817 3.879 1.00 0.00 H new ATOM 369 N ARG A 28 -8.904 3.756 3.969 1.00 0.00 N ATOM 370 CA ARG A 28 -8.183 5.027 4.065 1.00 0.00 C ATOM 371 C ARG A 28 -6.882 4.839 4.839 1.00 0.00 C ATOM 372 O ARG A 28 -6.417 5.744 5.531 1.00 0.00 O ATOM 373 CB ARG A 28 -9.056 6.102 4.727 1.00 0.00 C ATOM 374 CG ARG A 28 -10.296 6.454 3.922 1.00 0.00 C ATOM 375 CD ARG A 28 -11.207 7.406 4.677 1.00 0.00 C ATOM 376 NE ARG A 28 -11.712 6.821 5.918 1.00 0.00 N ATOM 377 CZ ARG A 28 -12.966 6.960 6.351 1.00 0.00 C ATOM 378 NH1 ARG A 28 -13.849 7.639 5.629 1.00 0.00 N ATOM 379 NH2 ARG A 28 -13.338 6.420 7.506 1.00 0.00 N ATOM 0 H ARG A 28 -8.951 3.381 3.022 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.942 5.363 3.056 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -9.360 5.755 5.715 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -8.460 7.003 4.875 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.999 6.908 2.977 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -10.843 5.543 3.680 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -10.663 8.323 4.905 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -12.047 7.684 4.040 1.00 0.00 H new ATOM 0 HE ARG A 28 -11.066 6.273 6.487 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -13.569 8.056 4.741 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -14.807 7.744 5.962 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -12.664 5.897 8.065 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.298 6.528 7.834 1.00 0.00 H new ATOM 393 N ILE A 29 -6.276 3.664 4.677 1.00 0.00 N ATOM 394 CA ILE A 29 -5.095 3.288 5.446 1.00 0.00 C ATOM 395 C ILE A 29 -3.966 2.804 4.532 1.00 0.00 C ATOM 396 O ILE A 29 -4.209 2.131 3.529 1.00 0.00 O ATOM 397 CB ILE A 29 -5.439 2.175 6.469 1.00 0.00 C ATOM 398 CG1 ILE A 29 -6.491 2.670 7.466 1.00 0.00 C ATOM 399 CG2 ILE A 29 -4.189 1.703 7.208 1.00 0.00 C ATOM 400 CD1 ILE A 29 -6.985 1.599 8.414 1.00 0.00 C ATOM 0 H ILE A 29 -6.587 2.953 4.015 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.758 4.178 5.978 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.848 1.328 5.919 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.070 3.490 8.047 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.340 3.073 6.914 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.460 0.922 7.919 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.470 1.307 6.491 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.744 2.542 7.743 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.727 2.025 9.089 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.437 0.788 7.843 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.147 1.212 8.994 1.00 0.00 H new ATOM 412 N THR A 30 -2.742 3.174 4.882 1.00 0.00 N ATOM 413 CA THR A 30 -1.554 2.702 4.194 1.00 0.00 C ATOM 414 C THR A 30 -0.700 1.858 5.144 1.00 0.00 C ATOM 415 O THR A 30 -0.110 2.379 6.092 1.00 0.00 O ATOM 416 CB THR A 30 -0.727 3.887 3.657 1.00 0.00 C ATOM 417 OG1 THR A 30 -0.720 4.954 4.617 1.00 0.00 O ATOM 418 CG2 THR A 30 -1.289 4.394 2.338 1.00 0.00 C ATOM 0 H THR A 30 -2.547 3.812 5.654 1.00 0.00 H new ATOM 0 HA THR A 30 -1.866 2.088 3.349 1.00 0.00 H new ATOM 0 HB THR A 30 0.292 3.539 3.488 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.508 4.595 5.504 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.686 5.230 1.983 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.267 3.592 1.601 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.317 4.725 2.484 1.00 0.00 H new ATOM 426 N GLN A 31 -0.654 0.552 4.908 1.00 0.00 N ATOM 427 CA GLN A 31 0.060 -0.360 5.800 1.00 0.00 C ATOM 428 C GLN A 31 1.183 -1.099 5.079 1.00 0.00 C ATOM 429 O GLN A 31 1.117 -1.331 3.873 1.00 0.00 O ATOM 430 CB GLN A 31 -0.895 -1.374 6.432 1.00 0.00 C ATOM 431 CG GLN A 31 -1.925 -0.763 7.362 1.00 0.00 C ATOM 432 CD GLN A 31 -2.729 -1.813 8.110 1.00 0.00 C ATOM 433 OE1 GLN A 31 -2.954 -2.912 7.608 1.00 0.00 O ATOM 434 NE2 GLN A 31 -3.150 -1.487 9.321 1.00 0.00 N ATOM 0 H GLN A 31 -1.100 0.100 4.110 1.00 0.00 H new ATOM 0 HA GLN A 31 0.502 0.254 6.585 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.413 -1.912 5.638 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -0.312 -2.109 6.987 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -1.422 -0.115 8.080 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -2.603 -0.134 6.785 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -2.942 -0.564 9.702 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -3.682 -2.159 9.874 1.00 0.00 H new ATOM 443 N TRP A 32 2.223 -1.438 5.835 1.00 0.00 N ATOM 444 CA TRP A 32 3.334 -2.227 5.309 1.00 0.00 C ATOM 445 C TRP A 32 2.947 -3.701 5.206 1.00 0.00 C ATOM 446 O TRP A 32 3.540 -4.454 4.438 1.00 0.00 O ATOM 447 CB TRP A 32 4.569 -2.107 6.212 1.00 0.00 C ATOM 448 CG TRP A 32 5.108 -0.711 6.369 1.00 0.00 C ATOM 449 CD1 TRP A 32 5.190 0.003 7.534 1.00 0.00 C ATOM 450 CD2 TRP A 32 5.653 0.131 5.342 1.00 0.00 C ATOM 451 NE1 TRP A 32 5.756 1.233 7.295 1.00 0.00 N ATOM 452 CE2 TRP A 32 6.045 1.339 5.958 1.00 0.00 C ATOM 453 CE3 TRP A 32 5.848 -0.012 3.967 1.00 0.00 C ATOM 454 CZ2 TRP A 32 6.621 2.388 5.244 1.00 0.00 C ATOM 455 CZ3 TRP A 32 6.417 1.031 3.259 1.00 0.00 C ATOM 456 CH2 TRP A 32 6.798 2.218 3.899 1.00 0.00 C ATOM 0 H TRP A 32 2.320 -1.178 6.817 1.00 0.00 H new ATOM 0 HA TRP A 32 3.569 -1.837 4.319 1.00 0.00 H new ATOM 0 HB2 TRP A 32 4.318 -2.497 7.199 1.00 0.00 H new ATOM 0 HB3 TRP A 32 5.358 -2.742 5.809 1.00 0.00 H new ATOM 0 HD1 TRP A 32 4.858 -0.349 8.500 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.932 1.951 7.998 1.00 0.00 H new ATOM 0 HE3 TRP A 32 5.559 -0.923 3.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.917 3.303 5.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 6.570 0.929 2.195 1.00 0.00 H new ATOM 0 HH2 TRP A 32 7.240 3.014 3.318 1.00 0.00 H new ATOM 467 N GLU A 33 1.949 -4.102 5.988 1.00 0.00 N ATOM 468 CA GLU A 33 1.566 -5.505 6.084 1.00 0.00 C ATOM 469 C GLU A 33 0.506 -5.866 5.052 1.00 0.00 C ATOM 470 O GLU A 33 -0.417 -5.091 4.799 1.00 0.00 O ATOM 471 CB GLU A 33 1.031 -5.818 7.486 1.00 0.00 C ATOM 472 CG GLU A 33 2.068 -5.682 8.589 1.00 0.00 C ATOM 473 CD GLU A 33 3.199 -6.680 8.448 1.00 0.00 C ATOM 474 OE1 GLU A 33 3.026 -7.849 8.863 1.00 0.00 O ATOM 475 OE2 GLU A 33 4.265 -6.304 7.927 1.00 0.00 O ATOM 0 H GLU A 33 1.391 -3.473 6.565 1.00 0.00 H new ATOM 0 HA GLU A 33 2.458 -6.100 5.889 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.196 -5.151 7.702 1.00 0.00 H new ATOM 0 HB3 GLU A 33 0.638 -6.834 7.495 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.476 -4.671 8.577 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.585 -5.819 9.556 1.00 0.00 H new ATOM 482 N ASP A 34 0.651 -7.047 4.468 1.00 0.00 N ATOM 483 CA ASP A 34 -0.344 -7.588 3.559 1.00 0.00 C ATOM 484 C ASP A 34 -1.170 -8.656 4.268 1.00 0.00 C ATOM 485 O ASP A 34 -0.625 -9.615 4.809 1.00 0.00 O ATOM 486 CB ASP A 34 0.312 -8.176 2.312 1.00 0.00 C ATOM 487 CG ASP A 34 -0.699 -8.808 1.378 1.00 0.00 C ATOM 488 OD1 ASP A 34 -1.506 -8.066 0.778 1.00 0.00 O ATOM 489 OD2 ASP A 34 -0.683 -10.045 1.243 1.00 0.00 O ATOM 0 H ASP A 34 1.459 -7.653 4.611 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.998 -6.774 3.246 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.852 -7.391 1.783 1.00 0.00 H new ATOM 0 HB3 ASP A 34 1.047 -8.924 2.609 1.00 0.00 H new ATOM 494 N PRO A 35 -2.491 -8.451 4.318 1.00 0.00 N ATOM 495 CA PRO A 35 -3.461 -9.369 4.958 1.00 0.00 C ATOM 496 C PRO A 35 -3.329 -10.871 4.618 1.00 0.00 C ATOM 497 CB PRO A 35 -4.798 -8.869 4.419 1.00 0.00 C ATOM 498 CG PRO A 35 -4.603 -7.419 4.157 1.00 0.00 C ATOM 499 CD PRO A 35 -3.151 -7.225 3.812 1.00 0.00 C ATOM 0 HA PRO A 35 -3.315 -9.343 6.038 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -5.077 -9.398 3.508 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -5.598 -9.033 5.141 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -5.242 -7.086 3.339 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -4.873 -6.829 5.033 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -3.009 -7.111 2.737 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -2.745 -6.330 4.284 1.00 0.00 H new ATOM 554 N PRO B 104 6.081 5.763 7.718 1.00 0.00 N ATOM 555 CA PRO B 104 5.262 5.590 6.520 1.00 0.00 C ATOM 556 C PRO B 104 4.801 6.912 5.920 1.00 0.00 C ATOM 557 O PRO B 104 4.628 7.906 6.630 1.00 0.00 O ATOM 558 CB PRO B 104 4.058 4.801 7.036 1.00 0.00 C ATOM 559 CG PRO B 104 3.921 5.214 8.460 1.00 0.00 C ATOM 560 CD PRO B 104 5.315 5.492 8.952 1.00 0.00 C ATOM 0 HA PRO B 104 5.816 5.098 5.721 1.00 0.00 H new ATOM 0 HB2 PRO B 104 3.158 5.034 6.467 1.00 0.00 H new ATOM 0 HB3 PRO B 104 4.221 3.727 6.949 1.00 0.00 H new ATOM 0 HG2 PRO B 104 3.293 6.100 8.550 1.00 0.00 H new ATOM 0 HG3 PRO B 104 3.450 4.428 9.050 1.00 0.00 H new ATOM 0 HD2 PRO B 104 5.336 6.345 9.631 1.00 0.00 H new ATOM 0 HD3 PRO B 104 5.723 4.641 9.497 1.00 0.00 H new ATOM 568 N PRO B 105 4.630 6.947 4.593 1.00 0.00 N ATOM 569 CA PRO B 105 4.078 8.105 3.906 1.00 0.00 C ATOM 570 C PRO B 105 2.565 8.138 4.078 1.00 0.00 C ATOM 571 O PRO B 105 1.927 7.090 4.209 1.00 0.00 O ATOM 572 CB PRO B 105 4.460 7.882 2.430 1.00 0.00 C ATOM 573 CG PRO B 105 5.315 6.653 2.406 1.00 0.00 C ATOM 574 CD PRO B 105 4.981 5.881 3.650 1.00 0.00 C ATOM 0 HA PRO B 105 4.456 9.052 4.291 1.00 0.00 H new ATOM 0 HB2 PRO B 105 3.571 7.751 1.812 1.00 0.00 H new ATOM 0 HB3 PRO B 105 5.001 8.741 2.033 1.00 0.00 H new ATOM 0 HG2 PRO B 105 5.116 6.058 1.514 1.00 0.00 H new ATOM 0 HG3 PRO B 105 6.373 6.916 2.384 1.00 0.00 H new ATOM 0 HD2 PRO B 105 4.153 5.190 3.490 1.00 0.00 H new ATOM 0 HD3 PRO B 105 5.826 5.289 4.001 1.00 0.00 H new ATOM 582 N PRO B 106 1.973 9.334 4.106 1.00 0.00 N ATOM 583 CA PRO B 106 0.566 9.499 4.447 1.00 0.00 C ATOM 584 C PRO B 106 -0.377 9.142 3.303 1.00 0.00 C ATOM 585 O PRO B 106 -0.044 9.299 2.129 1.00 0.00 O ATOM 586 CB PRO B 106 0.448 10.995 4.786 1.00 0.00 C ATOM 587 CG PRO B 106 1.832 11.562 4.680 1.00 0.00 C ATOM 588 CD PRO B 106 2.608 10.618 3.812 1.00 0.00 C ATOM 0 HA PRO B 106 0.278 8.833 5.261 1.00 0.00 H new ATOM 0 HB2 PRO B 106 -0.231 11.497 4.097 1.00 0.00 H new ATOM 0 HB3 PRO B 106 0.046 11.136 5.789 1.00 0.00 H new ATOM 0 HG2 PRO B 106 1.811 12.561 4.245 1.00 0.00 H new ATOM 0 HG3 PRO B 106 2.292 11.652 5.664 1.00 0.00 H new ATOM 0 HD2 PRO B 106 2.530 10.878 2.756 1.00 0.00 H new ATOM 0 HD3 PRO B 106 3.669 10.614 4.062 1.00 0.00 H new ATOM 596 N TYR B 107 -1.557 8.654 3.667 1.00 0.00 N ATOM 597 CA TYR B 107 -2.613 8.393 2.706 1.00 0.00 C ATOM 598 C TYR B 107 -3.302 9.700 2.321 1.00 0.00 C ATOM 599 O TYR B 107 -3.690 10.481 3.191 1.00 0.00 O ATOM 600 CB TYR B 107 -3.631 7.401 3.284 1.00 0.00 C ATOM 601 CG TYR B 107 -4.862 7.235 2.424 1.00 0.00 C ATOM 602 CD1 TYR B 107 -4.858 6.386 1.329 1.00 0.00 C ATOM 603 CD2 TYR B 107 -6.023 7.944 2.703 1.00 0.00 C ATOM 604 CE1 TYR B 107 -5.979 6.242 0.532 1.00 0.00 C ATOM 605 CE2 TYR B 107 -7.145 7.814 1.914 1.00 0.00 C ATOM 606 CZ TYR B 107 -7.121 6.962 0.830 1.00 0.00 C ATOM 607 OH TYR B 107 -8.239 6.845 0.036 1.00 0.00 O ATOM 0 H TYR B 107 -1.804 8.430 4.631 1.00 0.00 H new ATOM 0 HA TYR B 107 -2.173 7.951 1.812 1.00 0.00 H new ATOM 0 HB2 TYR B 107 -3.151 6.431 3.409 1.00 0.00 H new ATOM 0 HB3 TYR B 107 -3.932 7.738 4.276 1.00 0.00 H new ATOM 0 HD1 TYR B 107 -3.964 5.827 1.094 1.00 0.00 H new ATOM 0 HD2 TYR B 107 -6.047 8.609 3.554 1.00 0.00 H new ATOM 0 HE1 TYR B 107 -5.962 5.573 -0.316 1.00 0.00 H new ATOM 0 HE2 TYR B 107 -8.038 8.376 2.143 1.00 0.00 H new ATOM 0 HH TYR B 107 -7.974 6.551 -0.861 1.00 0.00 H new ATOM 617 N GLU B 108 -3.455 9.935 1.026 1.00 0.00 N ATOM 618 CA GLU B 108 -4.093 11.156 0.549 1.00 0.00 C ATOM 619 C GLU B 108 -4.780 10.946 -0.803 1.00 0.00 C ATOM 620 O GLU B 108 -4.122 10.728 -1.823 1.00 0.00 O ATOM 621 CB GLU B 108 -3.067 12.292 0.459 1.00 0.00 C ATOM 622 CG GLU B 108 -1.775 11.892 -0.226 1.00 0.00 C ATOM 623 CD GLU B 108 -0.828 13.058 -0.390 1.00 0.00 C ATOM 624 OE1 GLU B 108 -0.183 13.455 0.605 1.00 0.00 O ATOM 625 OE2 GLU B 108 -0.733 13.596 -1.511 1.00 0.00 O ATOM 0 H GLU B 108 -3.148 9.300 0.289 1.00 0.00 H new ATOM 0 HA GLU B 108 -4.864 11.430 1.269 1.00 0.00 H new ATOM 0 HB2 GLU B 108 -3.511 13.129 -0.081 1.00 0.00 H new ATOM 0 HB3 GLU B 108 -2.840 12.646 1.465 1.00 0.00 H new ATOM 0 HG2 GLU B 108 -1.286 11.109 0.354 1.00 0.00 H new ATOM 0 HG3 GLU B 108 -2.001 11.470 -1.205 1.00 0.00 H new