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= -0.822 K(o=-0.82,f=-2.7!) USER MOD Set 1.2: B 107 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 24 ASN : amide:sc= -1.06 K(o=-1.5,f=-15!) USER MOD Set 2.2: A 27 THR OG1 : rot 180:sc= -0.425 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0715 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 30 THR OG1 : rot 179:sc= 1.33 USER MOD Single : A 31 GLN : amide:sc= -1.33 X(o=-1.3,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 5 -0.286 -9.826 -3.978 1.00 0.00 N ATOM 2 CA PRO A 5 -0.651 -10.789 -2.938 1.00 0.00 C ATOM 3 C PRO A 5 -1.537 -10.170 -1.858 1.00 0.00 C ATOM 4 O PRO A 5 -1.330 -10.385 -0.666 1.00 0.00 O ATOM 5 CB PRO A 5 0.707 -11.184 -2.367 1.00 0.00 C ATOM 6 CG PRO A 5 1.542 -9.960 -2.510 1.00 0.00 C ATOM 7 CD PRO A 5 1.067 -9.270 -3.762 1.00 0.00 C ATOM 0 HA PRO A 5 -1.234 -11.626 -3.324 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.625 -11.489 -1.324 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.138 -12.024 -2.912 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.432 -9.310 -1.642 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.599 -10.216 -2.584 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.040 -8.188 -3.637 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.724 -9.477 -4.607 1.00 0.00 H new ATOM 15 N LEU A 6 -2.545 -9.429 -2.286 1.00 0.00 N ATOM 16 CA LEU A 6 -3.431 -8.745 -1.360 1.00 0.00 C ATOM 17 C LEU A 6 -4.899 -8.965 -1.722 1.00 0.00 C ATOM 18 O LEU A 6 -5.236 -9.198 -2.883 1.00 0.00 O ATOM 19 CB LEU A 6 -3.115 -7.220 -1.214 1.00 0.00 C ATOM 20 CG LEU A 6 -2.876 -6.358 -2.482 1.00 0.00 C ATOM 21 CD1 LEU A 6 -1.520 -6.645 -3.098 1.00 0.00 C ATOM 22 CD2 LEU A 6 -3.964 -6.546 -3.525 1.00 0.00 C ATOM 0 H LEU A 6 -2.770 -9.286 -3.270 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.245 -9.195 -0.385 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.940 -6.768 -0.664 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.228 -7.130 -0.588 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.904 -5.319 -2.152 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.384 -6.025 -3.984 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.737 -6.420 -2.374 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.463 -7.697 -3.379 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.749 -5.921 -4.392 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.998 -7.592 -3.831 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.927 -6.261 -3.102 1.00 0.00 H new ATOM 34 N PRO A 7 -5.781 -8.944 -0.715 1.00 0.00 N ATOM 35 CA PRO A 7 -7.221 -8.952 -0.926 1.00 0.00 C ATOM 36 C PRO A 7 -7.683 -7.510 -1.031 1.00 0.00 C ATOM 37 O PRO A 7 -7.667 -6.776 -0.042 1.00 0.00 O ATOM 38 CB PRO A 7 -7.748 -9.603 0.351 1.00 0.00 C ATOM 39 CG PRO A 7 -6.733 -9.280 1.411 1.00 0.00 C ATOM 40 CD PRO A 7 -5.448 -8.882 0.714 1.00 0.00 C ATOM 0 HA PRO A 7 -7.555 -9.473 -1.823 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.730 -9.211 0.615 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.857 -10.680 0.227 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.089 -8.470 2.047 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.567 -10.143 2.056 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.130 -7.881 1.006 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.633 -9.561 0.963 1.00 0.00 H new ATOM 48 N PRO A 8 -8.107 -7.057 -2.209 1.00 0.00 N ATOM 49 CA PRO A 8 -7.942 -5.669 -2.541 1.00 0.00 C ATOM 50 C PRO A 8 -9.071 -4.737 -2.136 1.00 0.00 C ATOM 51 O PRO A 8 -10.045 -4.511 -2.863 1.00 0.00 O ATOM 52 CB PRO A 8 -7.811 -5.700 -4.071 1.00 0.00 C ATOM 53 CG PRO A 8 -8.255 -7.068 -4.514 1.00 0.00 C ATOM 54 CD PRO A 8 -8.714 -7.818 -3.290 1.00 0.00 C ATOM 0 HA PRO A 8 -7.093 -5.260 -1.993 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.427 -4.926 -4.528 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.782 -5.509 -4.376 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.063 -6.991 -5.241 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.436 -7.597 -5.002 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.801 -7.839 -3.211 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.375 -8.854 -3.298 1.00 0.00 H new ATOM 62 N GLY A 9 -8.921 -4.254 -0.914 1.00 0.00 N ATOM 63 CA GLY A 9 -9.162 -2.869 -0.589 1.00 0.00 C ATOM 64 C GLY A 9 -7.837 -2.164 -0.788 1.00 0.00 C ATOM 65 O GLY A 9 -7.744 -0.951 -0.974 1.00 0.00 O ATOM 0 H GLY A 9 -8.626 -4.820 -0.118 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.932 -2.444 -1.233 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.511 -2.763 0.438 1.00 0.00 H new ATOM 69 N TRP A 10 -6.819 -3.029 -0.770 1.00 0.00 N ATOM 70 CA TRP A 10 -5.417 -2.705 -0.879 1.00 0.00 C ATOM 71 C TRP A 10 -5.043 -2.703 -2.351 1.00 0.00 C ATOM 72 O TRP A 10 -5.635 -3.440 -3.138 1.00 0.00 O ATOM 73 CB TRP A 10 -4.634 -3.859 -0.253 1.00 0.00 C ATOM 74 CG TRP A 10 -5.041 -4.180 1.143 1.00 0.00 C ATOM 75 CD1 TRP A 10 -5.703 -5.301 1.550 1.00 0.00 C ATOM 76 CD2 TRP A 10 -4.860 -3.387 2.297 1.00 0.00 C ATOM 77 NE1 TRP A 10 -5.939 -5.249 2.896 1.00 0.00 N ATOM 78 CE2 TRP A 10 -5.427 -4.083 3.381 1.00 0.00 C ATOM 79 CE3 TRP A 10 -4.271 -2.162 2.521 1.00 0.00 C ATOM 80 CZ2 TRP A 10 -5.418 -3.578 4.672 1.00 0.00 C ATOM 81 CZ3 TRP A 10 -4.265 -1.659 3.790 1.00 0.00 C ATOM 82 CH2 TRP A 10 -4.834 -2.363 4.860 1.00 0.00 C ATOM 0 H TRP A 10 -6.975 -4.032 -0.672 1.00 0.00 H new ATOM 0 HA TRP A 10 -5.208 -1.746 -0.404 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.761 -4.748 -0.871 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.572 -3.612 -0.263 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -5.998 -6.113 0.902 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -6.418 -5.963 3.445 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.823 -1.610 1.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.856 -4.125 5.494 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.811 -0.696 3.974 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.809 -1.934 5.851 1.00 0.00 H new ATOM 93 N GLU A 11 -4.063 -1.907 -2.726 1.00 0.00 N ATOM 94 CA GLU A 11 -3.676 -1.805 -4.098 1.00 0.00 C ATOM 95 C GLU A 11 -2.220 -1.478 -4.071 1.00 0.00 C ATOM 96 O GLU A 11 -1.756 -0.764 -3.181 1.00 0.00 O ATOM 97 CB GLU A 11 -4.498 -0.766 -4.855 1.00 0.00 C ATOM 98 CG GLU A 11 -4.472 0.593 -4.222 1.00 0.00 C ATOM 99 CD GLU A 11 -5.439 1.547 -4.890 1.00 0.00 C ATOM 100 OE1 GLU A 11 -5.121 2.045 -5.989 1.00 0.00 O ATOM 101 OE2 GLU A 11 -6.520 1.809 -4.324 1.00 0.00 O ATOM 0 H GLU A 11 -3.524 -1.322 -2.088 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.862 -2.733 -4.638 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -4.122 -0.690 -5.875 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -5.531 -1.108 -4.920 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.721 0.505 -3.164 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.463 1.001 -4.279 1.00 0.00 H new ATOM 108 N LYS A 12 -1.480 -2.029 -4.973 1.00 0.00 N ATOM 109 CA LYS A 12 -0.079 -2.015 -4.808 1.00 0.00 C ATOM 110 C LYS A 12 0.485 -0.756 -5.453 1.00 0.00 C ATOM 111 O LYS A 12 0.575 -0.662 -6.677 1.00 0.00 O ATOM 112 CB LYS A 12 0.491 -3.291 -5.412 1.00 0.00 C ATOM 113 CG LYS A 12 1.958 -3.427 -5.168 1.00 0.00 C ATOM 114 CD LYS A 12 2.806 -2.597 -6.125 1.00 0.00 C ATOM 115 CE LYS A 12 2.667 -3.071 -7.566 1.00 0.00 C ATOM 116 NZ LYS A 12 3.739 -2.524 -8.441 1.00 0.00 N ATOM 0 H LYS A 12 -1.822 -2.487 -5.818 1.00 0.00 H new ATOM 0 HA LYS A 12 0.200 -1.991 -3.755 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.027 -4.153 -4.991 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.301 -3.299 -6.485 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.179 -3.127 -4.144 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.239 -4.476 -5.260 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.510 -1.550 -6.057 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.852 -2.653 -5.824 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.698 -4.160 -7.593 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.694 -2.770 -7.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.606 -2.872 -9.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.694 -1.485 -8.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.667 -2.832 -8.087 1.00 0.00 H new ATOM 130 N ARG A 13 0.822 0.224 -4.626 1.00 0.00 N ATOM 131 CA ARG A 13 1.400 1.460 -5.125 1.00 0.00 C ATOM 132 C ARG A 13 2.759 1.703 -4.497 1.00 0.00 C ATOM 133 O ARG A 13 2.973 1.429 -3.314 1.00 0.00 O ATOM 134 CB ARG A 13 0.494 2.671 -4.855 1.00 0.00 C ATOM 135 CG ARG A 13 -0.855 2.623 -5.565 1.00 0.00 C ATOM 136 CD ARG A 13 -1.629 3.923 -5.387 1.00 0.00 C ATOM 137 NE ARG A 13 -3.010 3.802 -5.862 1.00 0.00 N ATOM 138 CZ ARG A 13 -3.781 4.827 -6.230 1.00 0.00 C ATOM 139 NH1 ARG A 13 -3.335 6.076 -6.156 1.00 0.00 N ATOM 140 NH2 ARG A 13 -5.019 4.587 -6.642 1.00 0.00 N ATOM 0 H ARG A 13 0.705 0.186 -3.613 1.00 0.00 H new ATOM 0 HA ARG A 13 1.506 1.347 -6.204 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.323 2.748 -3.781 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.019 3.576 -5.160 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.701 2.433 -6.627 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.443 1.792 -5.175 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.630 4.205 -4.334 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.126 4.723 -5.930 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.411 2.866 -5.915 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.392 6.261 -5.814 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.936 6.850 -6.441 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.369 3.630 -6.674 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.621 5.360 -6.927 1.00 0.00 H new ATOM 154 N THR A 14 3.675 2.183 -5.310 1.00 0.00 N ATOM 155 CA THR A 14 4.969 2.637 -4.847 1.00 0.00 C ATOM 156 C THR A 14 4.889 4.120 -4.524 1.00 0.00 C ATOM 157 O THR A 14 4.091 4.842 -5.128 1.00 0.00 O ATOM 158 CB THR A 14 6.057 2.418 -5.927 1.00 0.00 C ATOM 159 OG1 THR A 14 5.430 2.044 -7.166 1.00 0.00 O ATOM 160 CG2 THR A 14 7.057 1.347 -5.517 1.00 0.00 C ATOM 0 H THR A 14 3.542 2.270 -6.318 1.00 0.00 H new ATOM 0 HA THR A 14 5.238 2.063 -3.960 1.00 0.00 H new ATOM 0 HB THR A 14 6.604 3.353 -6.047 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.117 1.907 -7.852 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.802 1.225 -6.303 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.550 1.645 -4.592 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.536 0.402 -5.362 1.00 0.00 H new ATOM 168 N ASP A 15 5.686 4.579 -3.576 1.00 0.00 N ATOM 169 CA ASP A 15 5.874 6.002 -3.434 1.00 0.00 C ATOM 170 C ASP A 15 7.042 6.320 -4.324 1.00 0.00 C ATOM 171 O ASP A 15 7.922 5.477 -4.490 1.00 0.00 O ATOM 172 CB ASP A 15 6.086 6.472 -1.981 1.00 0.00 C ATOM 173 CG ASP A 15 7.352 5.968 -1.329 1.00 0.00 C ATOM 174 OD1 ASP A 15 7.475 4.749 -1.136 1.00 0.00 O ATOM 175 OD2 ASP A 15 8.198 6.805 -0.948 1.00 0.00 O ATOM 0 H ASP A 15 6.199 4.001 -2.911 1.00 0.00 H new ATOM 0 HA ASP A 15 4.972 6.542 -3.723 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.095 7.562 -1.964 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.233 6.151 -1.382 1.00 0.00 H new ATOM 180 N SER A 16 7.062 7.530 -4.848 1.00 0.00 N ATOM 181 CA SER A 16 7.578 7.813 -6.190 1.00 0.00 C ATOM 182 C SER A 16 8.685 6.868 -6.685 1.00 0.00 C ATOM 183 O SER A 16 8.547 6.303 -7.771 1.00 0.00 O ATOM 184 CB SER A 16 8.067 9.261 -6.241 1.00 0.00 C ATOM 185 OG SER A 16 8.895 9.564 -5.130 1.00 0.00 O ATOM 0 H SER A 16 6.720 8.356 -4.358 1.00 0.00 H new ATOM 0 HA SER A 16 6.743 7.644 -6.870 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.620 9.428 -7.166 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.211 9.936 -6.254 1.00 0.00 H new ATOM 0 HG SER A 16 9.194 10.495 -5.189 1.00 0.00 H new ATOM 191 N ASN A 17 9.768 6.684 -5.944 1.00 0.00 N ATOM 192 CA ASN A 17 10.860 5.873 -6.472 1.00 0.00 C ATOM 193 C ASN A 17 10.741 4.384 -6.115 1.00 0.00 C ATOM 194 O ASN A 17 10.299 3.563 -6.920 1.00 0.00 O ATOM 195 CB ASN A 17 12.209 6.418 -5.997 1.00 0.00 C ATOM 196 CG ASN A 17 13.387 5.681 -6.609 1.00 0.00 C ATOM 197 OD1 ASN A 17 13.303 5.168 -7.726 1.00 0.00 O ATOM 198 ND2 ASN A 17 14.490 5.629 -5.883 1.00 0.00 N ATOM 0 H ASN A 17 9.915 7.068 -5.010 1.00 0.00 H new ATOM 0 HA ASN A 17 10.793 5.942 -7.558 1.00 0.00 H new ATOM 0 HB2 ASN A 17 12.278 7.476 -6.248 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.264 6.344 -4.911 1.00 0.00 H new ATOM 0 HD21 ASN A 17 15.315 5.150 -6.243 1.00 0.00 H new ATOM 0 HD22 ASN A 17 14.516 6.068 -4.963 1.00 0.00 H new ATOM 205 N GLY A 18 11.154 4.063 -4.899 1.00 0.00 N ATOM 206 CA GLY A 18 11.423 2.684 -4.528 1.00 0.00 C ATOM 207 C GLY A 18 10.281 1.892 -3.935 1.00 0.00 C ATOM 208 O GLY A 18 9.986 0.779 -4.382 1.00 0.00 O ATOM 0 H GLY A 18 11.310 4.740 -4.152 1.00 0.00 H new ATOM 0 HA2 GLY A 18 11.774 2.158 -5.416 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.244 2.681 -3.811 1.00 0.00 H new ATOM 212 N ARG A 19 9.665 2.456 -2.914 1.00 0.00 N ATOM 213 CA ARG A 19 8.980 1.662 -1.896 1.00 0.00 C ATOM 214 C ARG A 19 7.518 1.390 -2.206 1.00 0.00 C ATOM 215 O ARG A 19 6.749 2.299 -2.505 1.00 0.00 O ATOM 216 CB ARG A 19 9.107 2.380 -0.562 1.00 0.00 C ATOM 217 CG ARG A 19 8.232 1.835 0.549 1.00 0.00 C ATOM 218 CD ARG A 19 8.300 2.752 1.754 1.00 0.00 C ATOM 219 NE ARG A 19 8.316 4.162 1.355 1.00 0.00 N ATOM 220 CZ ARG A 19 8.776 5.151 2.116 1.00 0.00 C ATOM 221 NH1 ARG A 19 9.303 4.890 3.305 1.00 0.00 N ATOM 222 NH2 ARG A 19 8.756 6.400 1.664 1.00 0.00 N ATOM 0 H ARG A 19 9.621 3.464 -2.762 1.00 0.00 H new ATOM 0 HA ARG A 19 9.460 0.684 -1.869 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.147 2.333 -0.240 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.866 3.433 -0.710 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.202 1.749 0.204 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.560 0.833 0.824 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.444 2.566 2.403 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.195 2.527 2.334 1.00 0.00 H new ATOM 0 HE ARG A 19 7.950 4.401 0.433 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.357 3.928 3.639 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.655 5.652 3.885 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.388 6.600 0.734 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.109 7.159 2.247 1.00 0.00 H new ATOM 236 N VAL A 20 7.143 0.126 -2.114 1.00 0.00 N ATOM 237 CA VAL A 20 5.750 -0.262 -2.239 1.00 0.00 C ATOM 238 C VAL A 20 5.106 -0.409 -0.867 1.00 0.00 C ATOM 239 O VAL A 20 5.734 -0.844 0.098 1.00 0.00 O ATOM 240 CB VAL A 20 5.554 -1.578 -3.027 1.00 0.00 C ATOM 241 CG1 VAL A 20 6.361 -2.708 -2.408 1.00 0.00 C ATOM 242 CG2 VAL A 20 4.072 -1.952 -3.096 1.00 0.00 C ATOM 0 H VAL A 20 7.785 -0.650 -1.953 1.00 0.00 H new ATOM 0 HA VAL A 20 5.268 0.538 -2.801 1.00 0.00 H new ATOM 0 HB VAL A 20 5.916 -1.419 -4.043 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.206 -3.622 -2.981 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.419 -2.448 -2.420 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.037 -2.865 -1.379 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.957 -2.881 -3.655 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.683 -2.085 -2.087 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.519 -1.157 -3.596 1.00 0.00 H new ATOM 252 N TYR A 21 3.856 -0.028 -0.810 1.00 0.00 N ATOM 253 CA TYR A 21 3.033 -0.162 0.364 1.00 0.00 C ATOM 254 C TYR A 21 1.604 -0.454 -0.059 1.00 0.00 C ATOM 255 O TYR A 21 1.179 -0.056 -1.151 1.00 0.00 O ATOM 256 CB TYR A 21 3.152 1.083 1.256 1.00 0.00 C ATOM 257 CG TYR A 21 2.852 2.383 0.542 1.00 0.00 C ATOM 258 CD1 TYR A 21 1.550 2.824 0.345 1.00 0.00 C ATOM 259 CD2 TYR A 21 3.893 3.167 0.056 1.00 0.00 C ATOM 260 CE1 TYR A 21 1.294 4.011 -0.318 1.00 0.00 C ATOM 261 CE2 TYR A 21 3.645 4.349 -0.605 1.00 0.00 C ATOM 262 CZ TYR A 21 2.345 4.768 -0.790 1.00 0.00 C ATOM 263 OH TYR A 21 2.098 5.949 -1.453 1.00 0.00 O ATOM 0 H TYR A 21 3.369 0.395 -1.600 1.00 0.00 H new ATOM 0 HA TYR A 21 3.377 -1.001 0.969 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.471 0.979 2.100 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.161 1.129 1.665 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.726 2.232 0.715 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.913 2.843 0.200 1.00 0.00 H new ATOM 0 HE1 TYR A 21 0.277 4.343 -0.465 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.465 4.945 -0.977 1.00 0.00 H new ATOM 0 HH TYR A 21 2.948 6.359 -1.718 1.00 0.00 H new ATOM 273 N PHE A 22 0.875 -1.172 0.773 1.00 0.00 N ATOM 274 CA PHE A 22 -0.454 -1.608 0.403 1.00 0.00 C ATOM 275 C PHE A 22 -1.429 -0.536 0.826 1.00 0.00 C ATOM 276 O PHE A 22 -1.817 -0.430 1.989 1.00 0.00 O ATOM 277 CB PHE A 22 -0.813 -2.956 1.049 1.00 0.00 C ATOM 278 CG PHE A 22 -0.037 -4.137 0.508 1.00 0.00 C ATOM 279 CD1 PHE A 22 1.168 -3.954 -0.159 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.517 -5.435 0.661 1.00 0.00 C ATOM 281 CE1 PHE A 22 1.876 -5.030 -0.656 1.00 0.00 C ATOM 282 CE2 PHE A 22 0.192 -6.512 0.163 1.00 0.00 C ATOM 283 CZ PHE A 22 1.389 -6.309 -0.496 1.00 0.00 C ATOM 0 H PHE A 22 1.179 -1.463 1.702 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.498 -1.760 -0.675 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.642 -2.887 2.123 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.878 -3.141 0.907 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.557 -2.955 -0.291 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.453 -5.602 1.174 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.812 -4.869 -1.170 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.191 -7.514 0.289 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.942 -7.151 -0.885 1.00 0.00 H new ATOM 293 N VAL A 23 -1.766 0.300 -0.129 1.00 0.00 N ATOM 294 CA VAL A 23 -2.602 1.446 0.120 1.00 0.00 C ATOM 295 C VAL A 23 -4.068 1.082 -0.066 1.00 0.00 C ATOM 296 O VAL A 23 -4.497 0.694 -1.151 1.00 0.00 O ATOM 297 CB VAL A 23 -2.192 2.628 -0.793 1.00 0.00 C ATOM 298 CG1 VAL A 23 -1.943 2.163 -2.221 1.00 0.00 C ATOM 299 CG2 VAL A 23 -3.237 3.732 -0.766 1.00 0.00 C ATOM 0 H VAL A 23 -1.467 0.203 -1.099 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.464 1.763 1.154 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.259 3.033 -0.402 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.657 3.016 -2.837 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.141 1.425 -2.229 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.852 1.715 -2.622 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.921 4.548 -1.416 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.191 3.338 -1.115 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.348 4.103 0.253 1.00 0.00 H new ATOM 309 N ASN A 24 -4.821 1.169 1.015 1.00 0.00 N ATOM 310 CA ASN A 24 -6.227 0.819 0.991 1.00 0.00 C ATOM 311 C ASN A 24 -7.059 2.068 0.777 1.00 0.00 C ATOM 312 O ASN A 24 -7.166 2.909 1.663 1.00 0.00 O ATOM 313 CB ASN A 24 -6.618 0.130 2.303 1.00 0.00 C ATOM 314 CG ASN A 24 -7.994 -0.506 2.271 1.00 0.00 C ATOM 315 OD1 ASN A 24 -8.914 -0.010 1.630 1.00 0.00 O ATOM 316 ND2 ASN A 24 -8.140 -1.621 2.969 1.00 0.00 N ATOM 0 H ASN A 24 -4.479 1.481 1.924 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.414 0.127 0.170 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.879 -0.636 2.535 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.584 0.861 3.111 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.042 -2.098 2.986 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.351 -2.004 3.490 1.00 0.00 H new ATOM 323 N HIS A 25 -7.626 2.197 -0.408 1.00 0.00 N ATOM 324 CA HIS A 25 -8.442 3.358 -0.738 1.00 0.00 C ATOM 325 C HIS A 25 -9.820 3.274 -0.095 1.00 0.00 C ATOM 326 O HIS A 25 -10.500 4.286 0.061 1.00 0.00 O ATOM 327 CB HIS A 25 -8.556 3.530 -2.254 1.00 0.00 C ATOM 328 CG HIS A 25 -7.512 4.443 -2.824 1.00 0.00 C ATOM 329 ND1 HIS A 25 -7.820 5.567 -3.555 1.00 0.00 N ATOM 330 CD2 HIS A 25 -6.160 4.413 -2.744 1.00 0.00 C ATOM 331 CE1 HIS A 25 -6.708 6.186 -3.899 1.00 0.00 C ATOM 332 NE2 HIS A 25 -5.681 5.514 -3.417 1.00 0.00 N ATOM 0 H HIS A 25 -7.538 1.514 -1.160 1.00 0.00 H new ATOM 0 HA HIS A 25 -7.943 4.238 -0.331 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -8.475 2.553 -2.731 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.544 3.922 -2.496 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.566 3.662 -2.244 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -6.648 7.094 -4.480 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -4.699 5.767 -3.525 1.00 0.00 H new ATOM 341 N ASN A 26 -10.224 2.070 0.290 1.00 0.00 N ATOM 342 CA ASN A 26 -11.493 1.871 0.981 1.00 0.00 C ATOM 343 C ASN A 26 -11.412 2.414 2.408 1.00 0.00 C ATOM 344 O ASN A 26 -12.279 3.173 2.847 1.00 0.00 O ATOM 345 CB ASN A 26 -11.860 0.381 1.005 1.00 0.00 C ATOM 346 CG ASN A 26 -13.171 0.110 1.722 1.00 0.00 C ATOM 347 OD1 ASN A 26 -14.097 0.922 1.689 1.00 0.00 O ATOM 348 ND2 ASN A 26 -13.261 -1.036 2.381 1.00 0.00 N ATOM 0 H ASN A 26 -9.690 1.215 0.135 1.00 0.00 H new ATOM 0 HA ASN A 26 -12.269 2.415 0.442 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -11.927 0.011 -0.018 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -11.062 -0.177 1.494 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -14.118 -1.270 2.883 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -12.474 -1.684 2.386 1.00 0.00 H new ATOM 355 N THR A 27 -10.359 2.040 3.127 1.00 0.00 N ATOM 356 CA THR A 27 -10.184 2.490 4.503 1.00 0.00 C ATOM 357 C THR A 27 -9.436 3.818 4.556 1.00 0.00 C ATOM 358 O THR A 27 -9.538 4.553 5.540 1.00 0.00 O ATOM 359 CB THR A 27 -9.435 1.453 5.350 1.00 0.00 C ATOM 360 OG1 THR A 27 -8.100 1.283 4.858 1.00 0.00 O ATOM 361 CG2 THR A 27 -10.160 0.110 5.343 1.00 0.00 C ATOM 0 H THR A 27 -9.618 1.430 2.782 1.00 0.00 H new ATOM 0 HA THR A 27 -11.183 2.622 4.918 1.00 0.00 H new ATOM 0 HB THR A 27 -9.399 1.821 6.375 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.631 0.620 5.407 1.00 0.00 H new ATOM 0 HG21 THR A 27 -9.607 -0.605 5.951 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.162 0.235 5.752 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.230 -0.261 4.320 1.00 0.00 H new ATOM 369 N ARG A 28 -8.703 4.117 3.476 1.00 0.00 N ATOM 370 CA ARG A 28 -7.894 5.335 3.358 1.00 0.00 C ATOM 371 C ARG A 28 -6.666 5.247 4.256 1.00 0.00 C ATOM 372 O ARG A 28 -6.165 6.256 4.744 1.00 0.00 O ATOM 373 CB ARG A 28 -8.718 6.579 3.701 1.00 0.00 C ATOM 374 CG ARG A 28 -9.963 6.747 2.848 1.00 0.00 C ATOM 375 CD ARG A 28 -10.924 7.725 3.499 1.00 0.00 C ATOM 376 NE ARG A 28 -11.210 7.341 4.881 1.00 0.00 N ATOM 377 CZ ARG A 28 -11.611 8.190 5.827 1.00 0.00 C ATOM 378 NH1 ARG A 28 -11.842 9.462 5.534 1.00 0.00 N ATOM 379 NH2 ARG A 28 -11.796 7.764 7.067 1.00 0.00 N ATOM 0 H ARG A 28 -8.655 3.515 2.654 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.565 5.423 2.322 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -9.012 6.530 4.750 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -8.089 7.462 3.587 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.686 7.105 1.856 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -10.452 5.782 2.713 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -10.497 8.728 3.478 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -11.852 7.762 2.929 1.00 0.00 H new ATOM 0 HE ARG A 28 -11.095 6.360 5.137 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -11.713 9.797 4.579 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -12.149 10.106 6.263 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.632 6.785 7.300 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.103 8.415 7.790 1.00 0.00 H new ATOM 393 N ILE A 29 -6.167 4.030 4.445 1.00 0.00 N ATOM 394 CA ILE A 29 -5.015 3.808 5.303 1.00 0.00 C ATOM 395 C ILE A 29 -3.879 3.144 4.527 1.00 0.00 C ATOM 396 O ILE A 29 -4.098 2.206 3.756 1.00 0.00 O ATOM 397 CB ILE A 29 -5.384 2.937 6.529 1.00 0.00 C ATOM 398 CG1 ILE A 29 -6.412 3.663 7.404 1.00 0.00 C ATOM 399 CG2 ILE A 29 -4.141 2.583 7.338 1.00 0.00 C ATOM 400 CD1 ILE A 29 -6.883 2.853 8.596 1.00 0.00 C ATOM 0 H ILE A 29 -6.544 3.185 4.015 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.683 4.784 5.657 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.827 2.008 6.171 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.977 4.597 7.760 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.275 3.926 6.792 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.426 1.971 8.194 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.444 2.027 6.710 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.663 3.497 7.689 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.608 3.433 9.166 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.349 1.931 8.248 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.031 2.612 9.232 1.00 0.00 H new ATOM 412 N THR A 30 -2.675 3.654 4.725 1.00 0.00 N ATOM 413 CA THR A 30 -1.485 3.106 4.107 1.00 0.00 C ATOM 414 C THR A 30 -0.810 2.099 5.038 1.00 0.00 C ATOM 415 O THR A 30 -0.224 2.471 6.057 1.00 0.00 O ATOM 416 CB THR A 30 -0.514 4.244 3.770 1.00 0.00 C ATOM 417 OG1 THR A 30 -0.563 5.230 4.810 1.00 0.00 O ATOM 418 CG2 THR A 30 -0.871 4.892 2.443 1.00 0.00 C ATOM 0 H THR A 30 -2.498 4.462 5.321 1.00 0.00 H new ATOM 0 HA THR A 30 -1.769 2.588 3.191 1.00 0.00 H new ATOM 0 HB THR A 30 0.491 3.830 3.690 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.065 5.953 4.605 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.166 5.695 2.229 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.823 4.146 1.649 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.880 5.300 2.497 1.00 0.00 H new ATOM 426 N GLN A 31 -0.911 0.822 4.697 1.00 0.00 N ATOM 427 CA GLN A 31 -0.373 -0.239 5.538 1.00 0.00 C ATOM 428 C GLN A 31 0.585 -1.130 4.760 1.00 0.00 C ATOM 429 O GLN A 31 0.460 -1.290 3.548 1.00 0.00 O ATOM 430 CB GLN A 31 -1.493 -1.096 6.140 1.00 0.00 C ATOM 431 CG GLN A 31 -2.401 -0.346 7.100 1.00 0.00 C ATOM 432 CD GLN A 31 -3.356 -1.261 7.847 1.00 0.00 C ATOM 433 OE1 GLN A 31 -3.048 -2.423 8.118 1.00 0.00 O ATOM 434 NE2 GLN A 31 -4.525 -0.743 8.187 1.00 0.00 N ATOM 0 H GLN A 31 -1.361 0.495 3.842 1.00 0.00 H new ATOM 0 HA GLN A 31 0.174 0.245 6.347 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -2.097 -1.506 5.331 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -1.047 -1.941 6.664 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -1.790 0.199 7.820 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -2.976 0.395 6.545 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -4.744 0.223 7.945 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -5.207 -1.310 8.691 1.00 0.00 H new ATOM 443 N TRP A 32 1.555 -1.687 5.462 1.00 0.00 N ATOM 444 CA TRP A 32 2.489 -2.637 4.871 1.00 0.00 C ATOM 445 C TRP A 32 1.885 -4.035 4.933 1.00 0.00 C ATOM 446 O TRP A 32 2.457 -5.003 4.431 1.00 0.00 O ATOM 447 CB TRP A 32 3.816 -2.648 5.643 1.00 0.00 C ATOM 448 CG TRP A 32 4.484 -1.316 5.763 1.00 0.00 C ATOM 449 CD1 TRP A 32 4.094 -0.269 6.546 1.00 0.00 C ATOM 450 CD2 TRP A 32 5.687 -0.903 5.103 1.00 0.00 C ATOM 451 NE1 TRP A 32 4.965 0.780 6.394 1.00 0.00 N ATOM 452 CE2 TRP A 32 5.955 0.411 5.517 1.00 0.00 C ATOM 453 CE3 TRP A 32 6.560 -1.520 4.195 1.00 0.00 C ATOM 454 CZ2 TRP A 32 7.058 1.123 5.058 1.00 0.00 C ATOM 455 CZ3 TRP A 32 7.656 -0.813 3.740 1.00 0.00 C ATOM 456 CH2 TRP A 32 7.896 0.496 4.172 1.00 0.00 C ATOM 0 H TRP A 32 1.720 -1.498 6.451 1.00 0.00 H new ATOM 0 HA TRP A 32 2.677 -2.341 3.839 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.634 -3.039 6.644 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.501 -3.339 5.151 1.00 0.00 H new ATOM 0 HD1 TRP A 32 3.227 -0.266 7.190 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.890 1.686 6.857 1.00 0.00 H new ATOM 0 HE3 TRP A 32 6.379 -2.530 3.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 7.248 2.134 5.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 8.337 -1.277 3.042 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.761 1.025 3.799 1.00 0.00 H new ATOM 467 N GLU A 33 0.723 -4.115 5.564 1.00 0.00 N ATOM 468 CA GLU A 33 0.108 -5.379 5.928 1.00 0.00 C ATOM 469 C GLU A 33 -0.837 -5.883 4.842 1.00 0.00 C ATOM 470 O GLU A 33 -1.582 -5.105 4.244 1.00 0.00 O ATOM 471 CB GLU A 33 -0.683 -5.189 7.221 1.00 0.00 C ATOM 472 CG GLU A 33 -1.047 -6.483 7.926 1.00 0.00 C ATOM 473 CD GLU A 33 0.147 -7.124 8.595 1.00 0.00 C ATOM 474 OE1 GLU A 33 0.643 -6.554 9.590 1.00 0.00 O ATOM 475 OE2 GLU A 33 0.591 -8.198 8.140 1.00 0.00 O ATOM 0 H GLU A 33 0.178 -3.298 5.839 1.00 0.00 H new ATOM 0 HA GLU A 33 0.900 -6.116 6.057 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.100 -4.569 7.902 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.598 -4.641 6.996 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.816 -6.284 8.672 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.475 -7.180 7.205 1.00 0.00 H new ATOM 482 N ASP A 34 -0.803 -7.185 4.599 1.00 0.00 N ATOM 483 CA ASP A 34 -1.801 -7.835 3.773 1.00 0.00 C ATOM 484 C ASP A 34 -2.595 -8.835 4.611 1.00 0.00 C ATOM 485 O ASP A 34 -2.131 -9.939 4.883 1.00 0.00 O ATOM 486 CB ASP A 34 -1.161 -8.523 2.557 1.00 0.00 C ATOM 487 CG ASP A 34 -0.006 -9.449 2.900 1.00 0.00 C ATOM 488 OD1 ASP A 34 1.144 -8.969 3.000 1.00 0.00 O ATOM 489 OD2 ASP A 34 -0.233 -10.665 3.041 1.00 0.00 O ATOM 0 H ASP A 34 -0.088 -7.813 4.967 1.00 0.00 H new ATOM 0 HA ASP A 34 -2.482 -7.074 3.392 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.927 -9.095 2.033 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.806 -7.758 1.866 1.00 0.00 H new ATOM 494 N PRO A 35 -3.780 -8.413 5.100 1.00 0.00 N ATOM 495 CA PRO A 35 -4.703 -9.289 5.831 1.00 0.00 C ATOM 496 C PRO A 35 -4.873 -10.652 5.159 1.00 0.00 C ATOM 497 CB PRO A 35 -6.026 -8.528 5.782 1.00 0.00 C ATOM 498 CG PRO A 35 -5.668 -7.089 5.613 1.00 0.00 C ATOM 499 CD PRO A 35 -4.277 -7.024 5.032 1.00 0.00 C ATOM 0 HA PRO A 35 -4.341 -9.501 6.837 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.645 -8.875 4.955 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -6.599 -8.683 6.696 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -6.381 -6.593 4.954 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -5.706 -6.571 6.571 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -4.293 -6.658 4.005 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -3.641 -6.347 5.602 1.00 0.00 H new TER 507 PRO A 35 ATOM 508 N GLU B 101 13.800 -0.747 8.168 1.00 0.00 N ATOM 509 CA GLU B 101 13.107 0.016 9.230 1.00 0.00 C ATOM 510 C GLU B 101 12.859 1.446 8.769 1.00 0.00 C ATOM 511 O GLU B 101 13.781 2.260 8.709 1.00 0.00 O ATOM 512 CB GLU B 101 13.933 0.002 10.521 1.00 0.00 C ATOM 513 CG GLU B 101 13.241 0.661 11.703 1.00 0.00 C ATOM 514 CD GLU B 101 14.070 0.598 12.967 1.00 0.00 C ATOM 515 OE1 GLU B 101 15.179 1.162 12.980 1.00 0.00 O ATOM 516 OE2 GLU B 101 13.618 -0.006 13.961 1.00 0.00 O ATOM 0 HA GLU B 101 12.146 -0.456 9.433 1.00 0.00 H new ATOM 0 HB2 GLU B 101 14.167 -1.031 10.779 1.00 0.00 H new ATOM 0 HB3 GLU B 101 14.881 0.508 10.339 1.00 0.00 H new ATOM 0 HG2 GLU B 101 13.030 1.703 11.462 1.00 0.00 H new ATOM 0 HG3 GLU B 101 12.282 0.173 11.877 1.00 0.00 H new ATOM 525 N GLU B 102 11.615 1.741 8.432 1.00 0.00 N ATOM 526 CA GLU B 102 11.248 3.049 7.915 1.00 0.00 C ATOM 527 C GLU B 102 9.791 3.351 8.247 1.00 0.00 C ATOM 528 O GLU B 102 8.979 2.432 8.373 1.00 0.00 O ATOM 529 CB GLU B 102 11.489 3.092 6.403 1.00 0.00 C ATOM 530 CG GLU B 102 10.734 2.016 5.640 1.00 0.00 C ATOM 531 CD GLU B 102 11.385 1.672 4.316 1.00 0.00 C ATOM 532 OE1 GLU B 102 11.074 2.328 3.304 1.00 0.00 O ATOM 533 OE2 GLU B 102 12.209 0.728 4.288 1.00 0.00 O ATOM 0 H GLU B 102 10.836 1.087 8.508 1.00 0.00 H new ATOM 0 HA GLU B 102 11.867 3.813 8.384 1.00 0.00 H new ATOM 0 HB2 GLU B 102 11.194 4.070 6.023 1.00 0.00 H new ATOM 0 HB3 GLU B 102 12.556 2.983 6.210 1.00 0.00 H new ATOM 0 HG2 GLU B 102 10.671 1.117 6.254 1.00 0.00 H new ATOM 0 HG3 GLU B 102 9.713 2.352 5.462 1.00 0.00 H new ATOM 540 N PRO B 103 9.446 4.630 8.443 1.00 0.00 N ATOM 541 CA PRO B 103 8.074 5.030 8.739 1.00 0.00 C ATOM 542 C PRO B 103 7.192 5.046 7.486 1.00 0.00 C ATOM 543 O PRO B 103 7.675 5.296 6.379 1.00 0.00 O ATOM 544 CB PRO B 103 8.238 6.442 9.297 1.00 0.00 C ATOM 545 CG PRO B 103 9.468 6.969 8.643 1.00 0.00 C ATOM 546 CD PRO B 103 10.368 5.783 8.412 1.00 0.00 C ATOM 0 HA PRO B 103 7.581 4.340 9.423 1.00 0.00 H new ATOM 0 HB2 PRO B 103 7.371 7.061 9.067 1.00 0.00 H new ATOM 0 HB3 PRO B 103 8.341 6.429 10.382 1.00 0.00 H new ATOM 0 HG2 PRO B 103 9.226 7.462 7.702 1.00 0.00 H new ATOM 0 HG3 PRO B 103 9.957 7.710 9.275 1.00 0.00 H new ATOM 0 HD2 PRO B 103 10.887 5.855 7.456 1.00 0.00 H new ATOM 0 HD3 PRO B 103 11.133 5.705 9.185 1.00 0.00 H new ATOM 554 N PRO B 104 5.889 4.761 7.644 1.00 0.00 N ATOM 555 CA PRO B 104 4.940 4.744 6.529 1.00 0.00 C ATOM 556 C PRO B 104 4.508 6.147 6.100 1.00 0.00 C ATOM 557 O PRO B 104 4.446 7.066 6.920 1.00 0.00 O ATOM 558 CB PRO B 104 3.753 3.966 7.099 1.00 0.00 C ATOM 559 CG PRO B 104 3.793 4.228 8.563 1.00 0.00 C ATOM 560 CD PRO B 104 5.242 4.425 8.926 1.00 0.00 C ATOM 0 HA PRO B 104 5.372 4.302 5.631 1.00 0.00 H new ATOM 0 HB2 PRO B 104 2.813 4.303 6.663 1.00 0.00 H new ATOM 0 HB3 PRO B 104 3.839 2.901 6.886 1.00 0.00 H new ATOM 0 HG2 PRO B 104 3.207 5.112 8.814 1.00 0.00 H new ATOM 0 HG3 PRO B 104 3.365 3.393 9.118 1.00 0.00 H new ATOM 0 HD2 PRO B 104 5.365 5.224 9.657 1.00 0.00 H new ATOM 0 HD3 PRO B 104 5.670 3.523 9.365 1.00 0.00 H new ATOM 568 N PRO B 105 4.203 6.322 4.806 1.00 0.00 N ATOM 569 CA PRO B 105 3.733 7.592 4.259 1.00 0.00 C ATOM 570 C PRO B 105 2.256 7.826 4.576 1.00 0.00 C ATOM 571 O PRO B 105 1.487 6.876 4.706 1.00 0.00 O ATOM 572 CB PRO B 105 3.941 7.442 2.739 1.00 0.00 C ATOM 573 CG PRO B 105 4.627 6.130 2.543 1.00 0.00 C ATOM 574 CD PRO B 105 4.318 5.307 3.757 1.00 0.00 C ATOM 0 HA PRO B 105 4.266 8.444 4.682 1.00 0.00 H new ATOM 0 HB2 PRO B 105 2.988 7.466 2.211 1.00 0.00 H new ATOM 0 HB3 PRO B 105 4.544 8.260 2.345 1.00 0.00 H new ATOM 0 HG2 PRO B 105 4.271 5.637 1.638 1.00 0.00 H new ATOM 0 HG3 PRO B 105 5.702 6.267 2.430 1.00 0.00 H new ATOM 0 HD2 PRO B 105 3.395 4.739 3.638 1.00 0.00 H new ATOM 0 HD3 PRO B 105 5.109 4.588 3.972 1.00 0.00 H new ATOM 582 N PRO B 106 1.851 9.093 4.733 1.00 0.00 N ATOM 583 CA PRO B 106 0.467 9.458 5.034 1.00 0.00 C ATOM 584 C PRO B 106 -0.422 9.391 3.796 1.00 0.00 C ATOM 585 O PRO B 106 0.043 9.614 2.676 1.00 0.00 O ATOM 586 CB PRO B 106 0.564 10.904 5.540 1.00 0.00 C ATOM 587 CG PRO B 106 2.027 11.227 5.589 1.00 0.00 C ATOM 588 CD PRO B 106 2.702 10.279 4.641 1.00 0.00 C ATOM 0 HA PRO B 106 0.019 8.776 5.757 1.00 0.00 H new ATOM 0 HB2 PRO B 106 0.036 11.587 4.874 1.00 0.00 H new ATOM 0 HB3 PRO B 106 0.109 11.004 6.525 1.00 0.00 H new ATOM 0 HG2 PRO B 106 2.206 12.262 5.297 1.00 0.00 H new ATOM 0 HG3 PRO B 106 2.417 11.109 6.600 1.00 0.00 H new ATOM 0 HD2 PRO B 106 2.740 10.676 3.626 1.00 0.00 H new ATOM 0 HD3 PRO B 106 3.729 10.068 4.939 1.00 0.00 H new ATOM 596 N TYR B 107 -1.693 9.079 3.996 1.00 0.00 N ATOM 597 CA TYR B 107 -2.600 8.880 2.878 1.00 0.00 C ATOM 598 C TYR B 107 -3.045 10.218 2.298 1.00 0.00 C ATOM 599 O TYR B 107 -3.845 10.941 2.891 1.00 0.00 O ATOM 600 CB TYR B 107 -3.821 8.052 3.300 1.00 0.00 C ATOM 601 CG TYR B 107 -4.844 7.869 2.193 1.00 0.00 C ATOM 602 CD1 TYR B 107 -4.761 6.796 1.317 1.00 0.00 C ATOM 603 CD2 TYR B 107 -5.885 8.774 2.020 1.00 0.00 C ATOM 604 CE1 TYR B 107 -5.689 6.624 0.304 1.00 0.00 C ATOM 605 CE2 TYR B 107 -6.812 8.612 1.011 1.00 0.00 C ATOM 606 CZ TYR B 107 -6.712 7.538 0.155 1.00 0.00 C ATOM 607 OH TYR B 107 -7.638 7.380 -0.853 1.00 0.00 O ATOM 0 H TYR B 107 -2.117 8.959 4.916 1.00 0.00 H new ATOM 0 HA TYR B 107 -2.062 8.329 2.107 1.00 0.00 H new ATOM 0 HB2 TYR B 107 -3.485 7.072 3.639 1.00 0.00 H new ATOM 0 HB3 TYR B 107 -4.301 8.536 4.151 1.00 0.00 H new ATOM 0 HD1 TYR B 107 -3.958 6.082 1.427 1.00 0.00 H new ATOM 0 HD2 TYR B 107 -5.970 9.619 2.687 1.00 0.00 H new ATOM 0 HE1 TYR B 107 -5.613 5.780 -0.365 1.00 0.00 H new ATOM 0 HE2 TYR B 107 -7.614 9.326 0.893 1.00 0.00 H new ATOM 0 HH TYR B 107 -8.290 8.111 -0.816 1.00 0.00 H new ATOM 617 N GLU B 108 -2.487 10.547 1.145 1.00 0.00 N ATOM 618 CA GLU B 108 -2.899 11.721 0.394 1.00 0.00 C ATOM 619 C GLU B 108 -3.288 11.307 -1.022 1.00 0.00 C ATOM 620 O GLU B 108 -3.874 12.084 -1.778 1.00 0.00 O ATOM 621 CB GLU B 108 -1.760 12.743 0.345 1.00 0.00 C ATOM 622 CG GLU B 108 -2.154 14.073 -0.284 1.00 0.00 C ATOM 623 CD GLU B 108 -0.957 14.902 -0.692 1.00 0.00 C ATOM 624 OE1 GLU B 108 -0.466 15.696 0.130 1.00 0.00 O ATOM 625 OE2 GLU B 108 -0.504 14.759 -1.849 1.00 0.00 O ATOM 0 H GLU B 108 -1.739 10.011 0.705 1.00 0.00 H new ATOM 0 HA GLU B 108 -3.757 12.178 0.887 1.00 0.00 H new ATOM 0 HB2 GLU B 108 -1.402 12.923 1.359 1.00 0.00 H new ATOM 0 HB3 GLU B 108 -0.928 12.319 -0.216 1.00 0.00 H new ATOM 0 HG2 GLU B 108 -2.777 13.886 -1.159 1.00 0.00 H new ATOM 0 HG3 GLU B 108 -2.759 14.640 0.423 1.00 0.00 H new ATOM 632 N ASP B 109 -2.974 10.065 -1.370 1.00 0.00 N ATOM 633 CA ASP B 109 -3.171 9.583 -2.728 1.00 0.00 C ATOM 634 C ASP B 109 -4.223 8.483 -2.761 1.00 0.00 C ATOM 635 O ASP B 109 -5.419 8.817 -2.909 1.00 0.00 O ATOM 636 CB ASP B 109 -1.845 9.079 -3.302 1.00 0.00 C ATOM 637 CG ASP B 109 -1.925 8.800 -4.787 1.00 0.00 C ATOM 638 OD1 ASP B 109 -2.442 9.663 -5.527 1.00 0.00 O ATOM 639 OD2 ASP B 109 -1.454 7.729 -5.230 1.00 0.00 O ATOM 640 OXT ASP B 109 -3.860 7.297 -2.623 1.00 0.00 O ATOM 0 H ASP B 109 -2.582 9.375 -0.729 1.00 0.00 H new ATOM 0 HA ASP B 109 -3.527 10.409 -3.344 1.00 0.00 H new ATOM 0 HB2 ASP B 109 -1.067 9.820 -3.116 1.00 0.00 H new ATOM 0 HB3 ASP B 109 -1.549 8.169 -2.780 1.00 0.00 H new TER 645 ASP B 109