USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=7 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= 1.66 K(o=2.5,f=-8!) USER MOD Set 1.2: B 107 TYR OH : rot -32:sc= 0.801 USER MOD Set 2.1: A 24 ASN : amide:sc= 0.616 K(o=0.62,f=-10!) USER MOD Set 2.2: A 26 ASN : amide:sc= 0 X(o=0.62,f=0.64) USER MOD Single : A 12 LYS NZ :NH3+ -159:sc= -0.101 (180deg=-0.473) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0505 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.546 K(o=0.55,f=-7.6!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -2.22! USER MOD Single : A 30 THR OG1 : rot 173:sc= 0.257 USER MOD Single : A 31 GLN : amide:sc= -1.65! C(o=-1.7!,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 5 -0.395 -12.334 -1.544 1.00 0.00 N ATOM 2 CA PRO A 5 -1.066 -11.632 -2.636 1.00 0.00 C ATOM 3 C PRO A 5 -2.315 -10.947 -2.103 1.00 0.00 C ATOM 4 O PRO A 5 -3.068 -11.554 -1.343 1.00 0.00 O ATOM 5 CB PRO A 5 -1.424 -12.749 -3.621 1.00 0.00 C ATOM 6 CG PRO A 5 -1.426 -13.998 -2.806 1.00 0.00 C ATOM 7 CD PRO A 5 -0.401 -13.793 -1.727 1.00 0.00 C ATOM 0 HA PRO A 5 -0.457 -10.856 -3.100 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.398 -12.575 -4.078 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.698 -12.808 -4.432 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.411 -14.182 -2.378 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.178 -14.864 -3.420 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.673 -14.313 -0.809 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.579 -14.166 -2.026 1.00 0.00 H new ATOM 15 N LEU A 6 -2.585 -9.725 -2.530 1.00 0.00 N ATOM 16 CA LEU A 6 -3.593 -8.935 -1.843 1.00 0.00 C ATOM 17 C LEU A 6 -4.977 -9.163 -2.440 1.00 0.00 C ATOM 18 O LEU A 6 -5.122 -9.460 -3.628 1.00 0.00 O ATOM 19 CB LEU A 6 -3.242 -7.409 -1.783 1.00 0.00 C ATOM 20 CG LEU A 6 -2.918 -6.633 -3.092 1.00 0.00 C ATOM 21 CD1 LEU A 6 -1.623 -7.123 -3.723 1.00 0.00 C ATOM 22 CD2 LEU A 6 -4.057 -6.699 -4.099 1.00 0.00 C ATOM 0 H LEU A 6 -2.136 -9.269 -3.324 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.605 -9.286 -0.811 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.080 -6.902 -1.305 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.383 -7.300 -1.120 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.790 -5.588 -2.808 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.427 -6.560 -4.635 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.800 -6.978 -3.023 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.713 -8.182 -3.963 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.783 -6.143 -4.995 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.250 -7.739 -4.362 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.955 -6.263 -3.662 1.00 0.00 H new ATOM 34 N PRO A 7 -6.004 -9.082 -1.580 1.00 0.00 N ATOM 35 CA PRO A 7 -7.392 -9.134 -1.983 1.00 0.00 C ATOM 36 C PRO A 7 -7.842 -7.721 -2.265 1.00 0.00 C ATOM 37 O PRO A 7 -7.981 -6.912 -1.344 1.00 0.00 O ATOM 38 CB PRO A 7 -8.093 -9.706 -0.746 1.00 0.00 C ATOM 39 CG PRO A 7 -7.185 -9.414 0.420 1.00 0.00 C ATOM 40 CD PRO A 7 -5.881 -8.883 -0.131 1.00 0.00 C ATOM 0 HA PRO A 7 -7.594 -9.728 -2.874 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.071 -9.245 -0.604 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.258 -10.778 -0.852 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.643 -8.684 1.087 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.013 -10.317 1.005 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.741 -7.831 0.117 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.026 -9.423 0.275 1.00 0.00 H new ATOM 48 N PRO A 8 -8.055 -7.358 -3.525 1.00 0.00 N ATOM 49 CA PRO A 8 -7.938 -5.977 -3.873 1.00 0.00 C ATOM 50 C PRO A 8 -9.205 -5.165 -3.745 1.00 0.00 C ATOM 51 O PRO A 8 -10.009 -5.033 -4.670 1.00 0.00 O ATOM 52 CB PRO A 8 -7.497 -6.035 -5.339 1.00 0.00 C ATOM 53 CG PRO A 8 -7.876 -7.402 -5.843 1.00 0.00 C ATOM 54 CD PRO A 8 -8.378 -8.208 -4.666 1.00 0.00 C ATOM 0 HA PRO A 8 -7.253 -5.472 -3.192 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.987 -5.256 -5.923 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.423 -5.872 -5.428 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.647 -7.326 -6.610 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.017 -7.891 -6.302 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.449 -8.400 -4.736 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.884 -9.177 -4.600 1.00 0.00 H new ATOM 62 N GLY A 9 -9.361 -4.658 -2.534 1.00 0.00 N ATOM 63 CA GLY A 9 -9.769 -3.299 -2.312 1.00 0.00 C ATOM 64 C GLY A 9 -8.491 -2.501 -2.224 1.00 0.00 C ATOM 65 O GLY A 9 -8.454 -1.288 -2.403 1.00 0.00 O ATOM 0 H GLY A 9 -9.205 -5.189 -1.677 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.399 -2.941 -3.126 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.351 -3.209 -1.395 1.00 0.00 H new ATOM 69 N TRP A 10 -7.433 -3.269 -1.945 1.00 0.00 N ATOM 70 CA TRP A 10 -6.072 -2.794 -1.778 1.00 0.00 C ATOM 71 C TRP A 10 -5.350 -2.806 -3.115 1.00 0.00 C ATOM 72 O TRP A 10 -5.658 -3.620 -3.989 1.00 0.00 O ATOM 73 CB TRP A 10 -5.311 -3.726 -0.829 1.00 0.00 C ATOM 74 CG TRP A 10 -5.960 -3.924 0.502 1.00 0.00 C ATOM 75 CD1 TRP A 10 -7.004 -4.753 0.805 1.00 0.00 C ATOM 76 CD2 TRP A 10 -5.574 -3.305 1.723 1.00 0.00 C ATOM 77 NE1 TRP A 10 -7.301 -4.662 2.141 1.00 0.00 N ATOM 78 CE2 TRP A 10 -6.430 -3.785 2.729 1.00 0.00 C ATOM 79 CE3 TRP A 10 -4.588 -2.388 2.059 1.00 0.00 C ATOM 80 CZ2 TRP A 10 -6.322 -3.376 4.050 1.00 0.00 C ATOM 81 CZ3 TRP A 10 -4.478 -1.983 3.367 1.00 0.00 C ATOM 82 CH2 TRP A 10 -5.340 -2.479 4.351 1.00 0.00 C ATOM 0 H TRP A 10 -7.514 -4.279 -1.826 1.00 0.00 H new ATOM 0 HA TRP A 10 -6.108 -1.782 -1.375 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -5.195 -4.697 -1.310 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.309 -3.326 -0.674 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -7.519 -5.386 0.097 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.049 -5.166 2.618 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.919 -2.000 1.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.990 -3.753 4.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.714 -1.270 3.640 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.225 -2.144 5.371 1.00 0.00 H new ATOM 93 N GLU A 11 -4.408 -1.904 -3.270 1.00 0.00 N ATOM 94 CA GLU A 11 -3.641 -1.797 -4.485 1.00 0.00 C ATOM 95 C GLU A 11 -2.172 -1.652 -4.130 1.00 0.00 C ATOM 96 O GLU A 11 -1.821 -1.070 -3.101 1.00 0.00 O ATOM 97 CB GLU A 11 -4.154 -0.614 -5.299 1.00 0.00 C ATOM 98 CG GLU A 11 -4.152 0.665 -4.502 1.00 0.00 C ATOM 99 CD GLU A 11 -5.171 1.674 -4.998 1.00 0.00 C ATOM 100 OE1 GLU A 11 -6.380 1.424 -4.839 1.00 0.00 O ATOM 101 OE2 GLU A 11 -4.770 2.721 -5.559 1.00 0.00 O ATOM 0 H GLU A 11 -4.153 -1.223 -2.554 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.752 -2.693 -5.096 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.534 -0.489 -6.186 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -5.166 -0.824 -5.645 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.356 0.435 -3.456 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.158 1.111 -4.543 1.00 0.00 H new ATOM 108 N LYS A 12 -1.324 -2.219 -4.955 1.00 0.00 N ATOM 109 CA LYS A 12 0.084 -2.253 -4.692 1.00 0.00 C ATOM 110 C LYS A 12 0.743 -1.015 -5.297 1.00 0.00 C ATOM 111 O LYS A 12 1.035 -0.980 -6.492 1.00 0.00 O ATOM 112 CB LYS A 12 0.639 -3.523 -5.319 1.00 0.00 C ATOM 113 CG LYS A 12 2.089 -3.754 -5.018 1.00 0.00 C ATOM 114 CD LYS A 12 2.274 -4.245 -3.594 1.00 0.00 C ATOM 115 CE LYS A 12 3.697 -4.736 -3.342 1.00 0.00 C ATOM 116 NZ LYS A 12 4.084 -5.848 -4.251 1.00 0.00 N ATOM 0 H LYS A 12 -1.598 -2.669 -5.828 1.00 0.00 H new ATOM 0 HA LYS A 12 0.285 -2.252 -3.621 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.062 -4.377 -4.963 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.504 -3.475 -6.399 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.497 -4.486 -5.715 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.647 -2.829 -5.164 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.040 -3.439 -2.899 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.570 -5.053 -3.394 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.392 -3.907 -3.471 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.786 -5.069 -2.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.878 -6.376 -3.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.274 -6.487 -4.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.372 -5.460 -5.172 1.00 0.00 H new ATOM 130 N ARG A 13 0.946 0.012 -4.475 1.00 0.00 N ATOM 131 CA ARG A 13 1.451 1.284 -4.976 1.00 0.00 C ATOM 132 C ARG A 13 2.752 1.687 -4.311 1.00 0.00 C ATOM 133 O ARG A 13 2.985 1.407 -3.132 1.00 0.00 O ATOM 134 CB ARG A 13 0.420 2.397 -4.778 1.00 0.00 C ATOM 135 CG ARG A 13 -0.847 2.192 -5.586 1.00 0.00 C ATOM 136 CD ARG A 13 -1.912 3.213 -5.230 1.00 0.00 C ATOM 137 NE ARG A 13 -1.543 4.576 -5.609 1.00 0.00 N ATOM 138 CZ ARG A 13 -2.422 5.464 -6.077 1.00 0.00 C ATOM 139 NH1 ARG A 13 -3.676 5.092 -6.307 1.00 0.00 N ATOM 140 NH2 ARG A 13 -2.047 6.712 -6.332 1.00 0.00 N ATOM 0 H ARG A 13 0.770 -0.012 -3.471 1.00 0.00 H new ATOM 0 HA ARG A 13 1.640 1.143 -6.040 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.162 2.460 -3.721 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.868 3.351 -5.054 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.616 2.263 -6.649 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.232 1.188 -5.410 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.846 2.944 -5.724 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.098 3.177 -4.157 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.569 4.861 -5.511 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.964 4.130 -6.126 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.351 5.768 -6.665 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.081 6.997 -6.170 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.725 7.385 -6.690 1.00 0.00 H new ATOM 154 N THR A 14 3.590 2.337 -5.098 1.00 0.00 N ATOM 155 CA THR A 14 4.858 2.873 -4.648 1.00 0.00 C ATOM 156 C THR A 14 4.729 4.346 -4.272 1.00 0.00 C ATOM 157 O THR A 14 3.878 5.061 -4.815 1.00 0.00 O ATOM 158 CB THR A 14 5.936 2.746 -5.747 1.00 0.00 C ATOM 159 OG1 THR A 14 5.320 2.782 -7.046 1.00 0.00 O ATOM 160 CG2 THR A 14 6.749 1.469 -5.599 1.00 0.00 C ATOM 0 H THR A 14 3.403 2.509 -6.086 1.00 0.00 H new ATOM 0 HA THR A 14 5.154 2.294 -3.773 1.00 0.00 H new ATOM 0 HB THR A 14 6.618 3.590 -5.638 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.010 2.703 -7.738 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.496 1.419 -6.392 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.248 1.466 -4.630 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.087 0.606 -5.669 1.00 0.00 H new ATOM 168 N ASP A 15 5.546 4.785 -3.328 1.00 0.00 N ATOM 169 CA ASP A 15 5.763 6.202 -3.126 1.00 0.00 C ATOM 170 C ASP A 15 6.919 6.536 -4.030 1.00 0.00 C ATOM 171 O ASP A 15 7.775 5.678 -4.254 1.00 0.00 O ATOM 172 CB ASP A 15 6.013 6.598 -1.663 1.00 0.00 C ATOM 173 CG ASP A 15 7.263 5.998 -1.071 1.00 0.00 C ATOM 174 OD1 ASP A 15 7.220 4.817 -0.695 1.00 0.00 O ATOM 175 OD2 ASP A 15 8.276 6.716 -0.945 1.00 0.00 O ATOM 0 H ASP A 15 6.067 4.180 -2.693 1.00 0.00 H new ATOM 0 HA ASP A 15 4.868 6.774 -3.369 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.077 7.684 -1.597 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.156 6.292 -1.063 1.00 0.00 H new ATOM 180 N SER A 16 6.972 7.763 -4.513 1.00 0.00 N ATOM 181 CA SER A 16 7.367 8.058 -5.888 1.00 0.00 C ATOM 182 C SER A 16 8.345 7.050 -6.512 1.00 0.00 C ATOM 183 O SER A 16 8.013 6.455 -7.537 1.00 0.00 O ATOM 184 CB SER A 16 7.963 9.469 -5.940 1.00 0.00 C ATOM 185 OG SER A 16 8.939 9.650 -4.927 1.00 0.00 O ATOM 0 H SER A 16 6.742 8.591 -3.964 1.00 0.00 H new ATOM 0 HA SER A 16 6.461 7.983 -6.490 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.413 9.641 -6.918 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.169 10.207 -5.820 1.00 0.00 H new ATOM 0 HG SER A 16 9.305 10.558 -4.983 1.00 0.00 H new ATOM 191 N ASN A 17 9.518 6.833 -5.945 1.00 0.00 N ATOM 192 CA ASN A 17 10.482 5.978 -6.621 1.00 0.00 C ATOM 193 C ASN A 17 10.383 4.489 -6.236 1.00 0.00 C ATOM 194 O ASN A 17 9.797 3.686 -6.966 1.00 0.00 O ATOM 195 CB ASN A 17 11.911 6.509 -6.427 1.00 0.00 C ATOM 196 CG ASN A 17 12.224 6.962 -5.003 1.00 0.00 C ATOM 197 OD1 ASN A 17 11.722 6.410 -4.024 1.00 0.00 O ATOM 198 ND2 ASN A 17 13.053 7.987 -4.881 1.00 0.00 N ATOM 0 H ASN A 17 9.821 7.220 -5.051 1.00 0.00 H new ATOM 0 HA ASN A 17 10.226 6.020 -7.680 1.00 0.00 H new ATOM 0 HB2 ASN A 17 12.618 5.729 -6.712 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.070 7.347 -7.106 1.00 0.00 H new ATOM 0 HD21 ASN A 17 13.293 8.342 -3.955 1.00 0.00 H new ATOM 0 HD22 ASN A 17 13.452 8.422 -5.713 1.00 0.00 H new ATOM 205 N GLY A 18 10.964 4.148 -5.095 1.00 0.00 N ATOM 206 CA GLY A 18 11.268 2.763 -4.769 1.00 0.00 C ATOM 207 C GLY A 18 10.211 1.990 -4.018 1.00 0.00 C ATOM 208 O GLY A 18 9.912 0.843 -4.354 1.00 0.00 O ATOM 0 H GLY A 18 11.236 4.817 -4.375 1.00 0.00 H new ATOM 0 HA2 GLY A 18 11.479 2.234 -5.699 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.184 2.747 -4.178 1.00 0.00 H new ATOM 212 N ARG A 19 9.654 2.608 -2.995 1.00 0.00 N ATOM 213 CA ARG A 19 9.028 1.862 -1.912 1.00 0.00 C ATOM 214 C ARG A 19 7.563 1.598 -2.174 1.00 0.00 C ATOM 215 O ARG A 19 6.811 2.491 -2.538 1.00 0.00 O ATOM 216 CB ARG A 19 9.204 2.656 -0.632 1.00 0.00 C ATOM 217 CG ARG A 19 8.462 2.136 0.572 1.00 0.00 C ATOM 218 CD ARG A 19 8.730 3.041 1.762 1.00 0.00 C ATOM 219 NE ARG A 19 8.677 4.456 1.392 1.00 0.00 N ATOM 220 CZ ARG A 19 9.221 5.453 2.091 1.00 0.00 C ATOM 221 NH1 ARG A 19 9.836 5.220 3.243 1.00 0.00 N ATOM 222 NH2 ARG A 19 9.155 6.691 1.622 1.00 0.00 N ATOM 0 H ARG A 19 9.620 3.622 -2.888 1.00 0.00 H new ATOM 0 HA ARG A 19 9.508 0.887 -1.829 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.267 2.691 -0.392 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.885 3.682 -0.817 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.393 2.097 0.365 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.780 1.118 0.797 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.996 2.842 2.543 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.710 2.811 2.180 1.00 0.00 H new ATOM 0 HE ARG A 19 8.185 4.699 0.532 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.897 4.268 3.605 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.247 5.992 3.767 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.691 6.875 0.733 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.568 7.459 2.150 1.00 0.00 H new ATOM 236 N VAL A 20 7.174 0.351 -1.973 1.00 0.00 N ATOM 237 CA VAL A 20 5.816 -0.073 -2.237 1.00 0.00 C ATOM 238 C VAL A 20 5.119 -0.503 -0.946 1.00 0.00 C ATOM 239 O VAL A 20 5.740 -1.060 -0.038 1.00 0.00 O ATOM 240 CB VAL A 20 5.777 -1.212 -3.276 1.00 0.00 C ATOM 241 CG1 VAL A 20 6.375 -2.492 -2.715 1.00 0.00 C ATOM 242 CG2 VAL A 20 4.356 -1.434 -3.766 1.00 0.00 C ATOM 0 H VAL A 20 7.786 -0.387 -1.626 1.00 0.00 H new ATOM 0 HA VAL A 20 5.279 0.780 -2.652 1.00 0.00 H new ATOM 0 HB VAL A 20 6.388 -0.917 -4.129 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.333 -3.276 -3.472 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.413 -2.316 -2.433 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.809 -2.804 -1.837 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.346 -2.241 -4.499 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.718 -1.701 -2.923 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.983 -0.520 -4.228 1.00 0.00 H new ATOM 252 N TYR A 21 3.835 -0.210 -0.879 1.00 0.00 N ATOM 253 CA TYR A 21 3.035 -0.399 0.313 1.00 0.00 C ATOM 254 C TYR A 21 1.582 -0.691 -0.043 1.00 0.00 C ATOM 255 O TYR A 21 1.101 -0.268 -1.097 1.00 0.00 O ATOM 256 CB TYR A 21 3.206 0.810 1.243 1.00 0.00 C ATOM 257 CG TYR A 21 2.906 2.146 0.599 1.00 0.00 C ATOM 258 CD1 TYR A 21 1.605 2.575 0.370 1.00 0.00 C ATOM 259 CD2 TYR A 21 3.951 2.979 0.216 1.00 0.00 C ATOM 260 CE1 TYR A 21 1.356 3.797 -0.224 1.00 0.00 C ATOM 261 CE2 TYR A 21 3.709 4.198 -0.377 1.00 0.00 C ATOM 262 CZ TYR A 21 2.412 4.604 -0.595 1.00 0.00 C ATOM 263 OH TYR A 21 2.168 5.819 -1.192 1.00 0.00 O ATOM 0 H TYR A 21 3.310 0.173 -1.666 1.00 0.00 H new ATOM 0 HA TYR A 21 3.384 -1.276 0.857 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.553 0.683 2.107 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.230 0.823 1.616 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.777 1.945 0.660 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.970 2.665 0.386 1.00 0.00 H new ATOM 0 HE1 TYR A 21 0.340 4.119 -0.397 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.533 4.832 -0.670 1.00 0.00 H new ATOM 0 HH TYR A 21 3.019 6.263 -1.389 1.00 0.00 H new ATOM 273 N PHE A 22 0.890 -1.442 0.811 1.00 0.00 N ATOM 274 CA PHE A 22 -0.468 -1.882 0.506 1.00 0.00 C ATOM 275 C PHE A 22 -1.445 -0.833 1.012 1.00 0.00 C ATOM 276 O PHE A 22 -1.623 -0.640 2.217 1.00 0.00 O ATOM 277 CB PHE A 22 -0.793 -3.232 1.173 1.00 0.00 C ATOM 278 CG PHE A 22 -0.066 -4.430 0.616 1.00 0.00 C ATOM 279 CD1 PHE A 22 1.171 -4.303 0.003 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.617 -5.696 0.740 1.00 0.00 C ATOM 281 CE1 PHE A 22 1.839 -5.414 -0.470 1.00 0.00 C ATOM 282 CE2 PHE A 22 0.047 -6.810 0.262 1.00 0.00 C ATOM 283 CZ PHE A 22 1.277 -6.669 -0.341 1.00 0.00 C ATOM 0 H PHE A 22 1.245 -1.757 1.714 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.553 -2.009 -0.573 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.566 -3.155 2.236 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.865 -3.409 1.088 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.616 -3.325 -0.105 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.579 -5.814 1.217 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.804 -5.302 -0.942 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.398 -7.789 0.361 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.801 -7.538 -0.712 1.00 0.00 H new ATOM 293 N VAL A 23 -2.049 -0.143 0.069 1.00 0.00 N ATOM 294 CA VAL A 23 -2.888 0.995 0.365 1.00 0.00 C ATOM 295 C VAL A 23 -4.318 0.755 -0.116 1.00 0.00 C ATOM 296 O VAL A 23 -4.539 0.153 -1.168 1.00 0.00 O ATOM 297 CB VAL A 23 -2.291 2.265 -0.288 1.00 0.00 C ATOM 298 CG1 VAL A 23 -1.900 1.985 -1.738 1.00 0.00 C ATOM 299 CG2 VAL A 23 -3.255 3.442 -0.200 1.00 0.00 C ATOM 0 H VAL A 23 -1.971 -0.356 -0.925 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.923 1.138 1.445 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.392 2.538 0.265 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.482 2.888 -2.183 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.157 1.188 -1.767 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.782 1.679 -2.300 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.804 4.317 -0.668 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.182 3.192 -0.715 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.469 3.660 0.846 1.00 0.00 H new ATOM 309 N ASN A 24 -5.282 1.199 0.675 1.00 0.00 N ATOM 310 CA ASN A 24 -6.687 1.078 0.319 1.00 0.00 C ATOM 311 C ASN A 24 -7.365 2.428 0.535 1.00 0.00 C ATOM 312 O ASN A 24 -7.196 3.044 1.591 1.00 0.00 O ATOM 313 CB ASN A 24 -7.349 -0.011 1.172 1.00 0.00 C ATOM 314 CG ASN A 24 -8.766 -0.346 0.741 1.00 0.00 C ATOM 315 OD1 ASN A 24 -9.498 0.495 0.234 1.00 0.00 O ATOM 316 ND2 ASN A 24 -9.164 -1.591 0.949 1.00 0.00 N ATOM 0 H ASN A 24 -5.115 1.650 1.575 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.787 0.792 -0.728 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.742 -0.915 1.127 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.362 0.313 2.213 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.107 -1.876 0.685 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.528 -2.266 1.374 1.00 0.00 H new ATOM 323 N HIS A 25 -8.107 2.897 -0.461 1.00 0.00 N ATOM 324 CA HIS A 25 -8.742 4.212 -0.393 1.00 0.00 C ATOM 325 C HIS A 25 -10.043 4.151 0.396 1.00 0.00 C ATOM 326 O HIS A 25 -10.514 5.163 0.910 1.00 0.00 O ATOM 327 CB HIS A 25 -9.020 4.770 -1.796 1.00 0.00 C ATOM 328 CG HIS A 25 -7.800 4.911 -2.663 1.00 0.00 C ATOM 329 ND1 HIS A 25 -7.000 6.038 -2.690 1.00 0.00 N ATOM 330 CD2 HIS A 25 -7.251 4.048 -3.542 1.00 0.00 C ATOM 331 CE1 HIS A 25 -6.014 5.854 -3.549 1.00 0.00 C ATOM 332 NE2 HIS A 25 -6.148 4.654 -4.081 1.00 0.00 N ATOM 0 H HIS A 25 -8.285 2.388 -1.327 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.047 4.878 0.118 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.734 4.117 -2.298 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.495 5.746 -1.698 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -7.615 3.059 -3.778 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -5.232 6.564 -3.777 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.530 4.244 -4.781 1.00 0.00 H new ATOM 341 N ASN A 26 -10.623 2.965 0.494 1.00 0.00 N ATOM 342 CA ASN A 26 -11.862 2.790 1.241 1.00 0.00 C ATOM 343 C ASN A 26 -11.575 2.764 2.734 1.00 0.00 C ATOM 344 O ASN A 26 -12.429 3.115 3.546 1.00 0.00 O ATOM 345 CB ASN A 26 -12.587 1.507 0.825 1.00 0.00 C ATOM 346 CG ASN A 26 -12.973 1.493 -0.642 1.00 0.00 C ATOM 347 OD1 ASN A 26 -12.228 1.000 -1.487 1.00 0.00 O ATOM 348 ND2 ASN A 26 -14.143 2.029 -0.960 1.00 0.00 N ATOM 0 H ASN A 26 -10.259 2.112 0.069 1.00 0.00 H new ATOM 0 HA ASN A 26 -12.512 3.635 1.014 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -11.947 0.650 1.035 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -13.485 1.390 1.432 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -14.451 2.041 -1.932 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.735 2.429 -0.232 1.00 0.00 H new ATOM 355 N THR A 27 -10.380 2.314 3.092 1.00 0.00 N ATOM 356 CA THR A 27 -9.932 2.357 4.476 1.00 0.00 C ATOM 357 C THR A 27 -9.207 3.676 4.761 1.00 0.00 C ATOM 358 O THR A 27 -9.211 4.175 5.890 1.00 0.00 O ATOM 359 CB THR A 27 -9.006 1.180 4.806 1.00 0.00 C ATOM 360 OG1 THR A 27 -7.831 1.221 3.987 1.00 0.00 O ATOM 361 CG2 THR A 27 -9.722 -0.150 4.605 1.00 0.00 C ATOM 0 H THR A 27 -9.703 1.915 2.442 1.00 0.00 H new ATOM 0 HA THR A 27 -10.817 2.283 5.108 1.00 0.00 H new ATOM 0 HB THR A 27 -8.717 1.267 5.853 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.250 0.464 4.211 1.00 0.00 H new ATOM 0 HG21 THR A 27 -9.044 -0.968 4.846 1.00 0.00 H new ATOM 0 HG22 THR A 27 -10.593 -0.197 5.258 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.042 -0.238 3.567 1.00 0.00 H new ATOM 369 N ARG A 28 -8.594 4.228 3.708 1.00 0.00 N ATOM 370 CA ARG A 28 -7.803 5.457 3.785 1.00 0.00 C ATOM 371 C ARG A 28 -6.575 5.248 4.662 1.00 0.00 C ATOM 372 O ARG A 28 -6.103 6.171 5.327 1.00 0.00 O ATOM 373 CB ARG A 28 -8.640 6.638 4.292 1.00 0.00 C ATOM 374 CG ARG A 28 -9.822 6.965 3.392 1.00 0.00 C ATOM 375 CD ARG A 28 -10.414 8.326 3.711 1.00 0.00 C ATOM 376 NE ARG A 28 -10.778 8.458 5.120 1.00 0.00 N ATOM 377 CZ ARG A 28 -11.952 8.919 5.546 1.00 0.00 C ATOM 378 NH1 ARG A 28 -12.891 9.274 4.679 1.00 0.00 N ATOM 379 NH2 ARG A 28 -12.191 9.020 6.847 1.00 0.00 N ATOM 0 H ARG A 28 -8.635 3.829 2.770 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.472 5.702 2.776 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -9.006 6.412 5.294 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -8.002 7.518 4.377 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.503 6.943 2.350 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -10.589 6.199 3.507 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.695 9.102 3.450 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -11.297 8.489 3.093 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.090 8.180 5.820 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -12.716 9.195 3.677 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -13.788 9.626 5.014 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.476 8.745 7.520 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -13.090 9.373 7.174 1.00 0.00 H new ATOM 393 N ILE A 29 -6.040 4.033 4.626 1.00 0.00 N ATOM 394 CA ILE A 29 -4.887 3.682 5.446 1.00 0.00 C ATOM 395 C ILE A 29 -3.805 3.016 4.600 1.00 0.00 C ATOM 396 O ILE A 29 -4.100 2.199 3.723 1.00 0.00 O ATOM 397 CB ILE A 29 -5.288 2.739 6.611 1.00 0.00 C ATOM 398 CG1 ILE A 29 -6.230 3.458 7.583 1.00 0.00 C ATOM 399 CG2 ILE A 29 -4.058 2.225 7.352 1.00 0.00 C ATOM 400 CD1 ILE A 29 -6.688 2.594 8.739 1.00 0.00 C ATOM 0 H ILE A 29 -6.386 3.275 4.038 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.495 4.607 5.868 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.809 1.882 6.184 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.726 4.340 7.978 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.104 3.809 7.035 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.370 1.567 8.163 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.421 1.673 6.661 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.502 3.068 7.763 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.351 3.171 9.384 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.221 1.725 8.354 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.822 2.264 9.312 1.00 0.00 H new ATOM 412 N THR A 30 -2.563 3.397 4.856 1.00 0.00 N ATOM 413 CA THR A 30 -1.415 2.790 4.213 1.00 0.00 C ATOM 414 C THR A 30 -0.753 1.788 5.163 1.00 0.00 C ATOM 415 O THR A 30 -0.083 2.175 6.121 1.00 0.00 O ATOM 416 CB THR A 30 -0.402 3.876 3.794 1.00 0.00 C ATOM 417 OG1 THR A 30 -0.290 4.860 4.838 1.00 0.00 O ATOM 418 CG2 THR A 30 -0.833 4.558 2.506 1.00 0.00 C ATOM 0 H THR A 30 -2.326 4.137 5.517 1.00 0.00 H new ATOM 0 HA THR A 30 -1.749 2.262 3.320 1.00 0.00 H new ATOM 0 HB THR A 30 0.562 3.396 3.627 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.439 5.480 4.626 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.101 5.319 2.234 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.901 3.819 1.708 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.806 5.027 2.651 1.00 0.00 H new ATOM 426 N GLN A 31 -0.955 0.502 4.919 1.00 0.00 N ATOM 427 CA GLN A 31 -0.447 -0.521 5.820 1.00 0.00 C ATOM 428 C GLN A 31 0.673 -1.327 5.185 1.00 0.00 C ATOM 429 O GLN A 31 0.727 -1.494 3.968 1.00 0.00 O ATOM 430 CB GLN A 31 -1.566 -1.461 6.280 1.00 0.00 C ATOM 431 CG GLN A 31 -2.627 -0.787 7.128 1.00 0.00 C ATOM 432 CD GLN A 31 -3.588 -1.773 7.765 1.00 0.00 C ATOM 433 OE1 GLN A 31 -4.626 -2.098 7.201 1.00 0.00 O ATOM 434 NE2 GLN A 31 -3.237 -2.271 8.945 1.00 0.00 N ATOM 0 H GLN A 31 -1.463 0.144 4.111 1.00 0.00 H new ATOM 0 HA GLN A 31 -0.044 -0.001 6.689 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -2.041 -1.900 5.403 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -1.127 -2.281 6.849 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.143 -0.203 7.910 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.189 -0.087 6.509 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -2.365 -1.976 9.384 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -3.840 -2.948 9.412 1.00 0.00 H new ATOM 443 N TRP A 32 1.576 -1.806 6.033 1.00 0.00 N ATOM 444 CA TRP A 32 2.676 -2.656 5.596 1.00 0.00 C ATOM 445 C TRP A 32 2.323 -4.126 5.810 1.00 0.00 C ATOM 446 O TRP A 32 3.152 -5.017 5.618 1.00 0.00 O ATOM 447 CB TRP A 32 3.950 -2.314 6.375 1.00 0.00 C ATOM 448 CG TRP A 32 4.343 -0.874 6.268 1.00 0.00 C ATOM 449 CD1 TRP A 32 4.123 0.105 7.192 1.00 0.00 C ATOM 450 CD2 TRP A 32 5.014 -0.249 5.169 1.00 0.00 C ATOM 451 NE1 TRP A 32 4.615 1.301 6.738 1.00 0.00 N ATOM 452 CE2 TRP A 32 5.169 1.110 5.499 1.00 0.00 C ATOM 453 CE3 TRP A 32 5.500 -0.709 3.938 1.00 0.00 C ATOM 454 CZ2 TRP A 32 5.789 2.015 4.642 1.00 0.00 C ATOM 455 CZ3 TRP A 32 6.115 0.191 3.091 1.00 0.00 C ATOM 456 CH2 TRP A 32 6.254 1.539 3.446 1.00 0.00 C ATOM 0 H TRP A 32 1.567 -1.618 7.035 1.00 0.00 H new ATOM 0 HA TRP A 32 2.849 -2.481 4.534 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.804 -2.566 7.425 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.768 -2.934 6.009 1.00 0.00 H new ATOM 0 HD1 TRP A 32 3.632 -0.041 8.143 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.575 2.188 7.240 1.00 0.00 H new ATOM 0 HE3 TRP A 32 5.396 -1.747 3.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 5.899 3.055 4.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 6.495 -0.150 2.139 1.00 0.00 H new ATOM 0 HH2 TRP A 32 6.739 2.218 2.760 1.00 0.00 H new ATOM 467 N GLU A 33 1.085 -4.361 6.224 1.00 0.00 N ATOM 468 CA GLU A 33 0.606 -5.702 6.506 1.00 0.00 C ATOM 469 C GLU A 33 -0.635 -5.993 5.674 1.00 0.00 C ATOM 470 O GLU A 33 -1.478 -5.117 5.475 1.00 0.00 O ATOM 471 CB GLU A 33 0.274 -5.856 7.989 1.00 0.00 C ATOM 472 CG GLU A 33 1.443 -5.590 8.920 1.00 0.00 C ATOM 473 CD GLU A 33 2.584 -6.569 8.746 1.00 0.00 C ATOM 474 OE1 GLU A 33 2.354 -7.794 8.837 1.00 0.00 O ATOM 475 OE2 GLU A 33 3.733 -6.120 8.565 1.00 0.00 O ATOM 0 H GLU A 33 0.390 -3.630 6.372 1.00 0.00 H new ATOM 0 HA GLU A 33 1.394 -6.410 6.248 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.538 -5.174 8.240 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.093 -6.867 8.164 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.812 -4.579 8.748 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.093 -5.631 9.952 1.00 0.00 H new ATOM 482 N ASP A 34 -0.733 -7.217 5.192 1.00 0.00 N ATOM 483 CA ASP A 34 -1.860 -7.636 4.373 1.00 0.00 C ATOM 484 C ASP A 34 -2.868 -8.444 5.197 1.00 0.00 C ATOM 485 O ASP A 34 -2.500 -9.411 5.869 1.00 0.00 O ATOM 486 CB ASP A 34 -1.339 -8.432 3.167 1.00 0.00 C ATOM 487 CG ASP A 34 -2.349 -9.399 2.582 1.00 0.00 C ATOM 488 OD1 ASP A 34 -3.517 -9.005 2.360 1.00 0.00 O ATOM 489 OD2 ASP A 34 -1.957 -10.557 2.321 1.00 0.00 O ATOM 0 H ASP A 34 -0.039 -7.947 5.354 1.00 0.00 H new ATOM 0 HA ASP A 34 -2.389 -6.757 4.007 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.029 -7.733 2.390 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.451 -8.988 3.468 1.00 0.00 H new ATOM 494 N PRO A 35 -4.146 -7.996 5.192 1.00 0.00 N ATOM 495 CA PRO A 35 -5.270 -8.631 5.897 1.00 0.00 C ATOM 496 C PRO A 35 -5.222 -10.159 5.968 1.00 0.00 C ATOM 497 CB PRO A 35 -6.465 -8.191 5.059 1.00 0.00 C ATOM 498 CG PRO A 35 -6.105 -6.830 4.575 1.00 0.00 C ATOM 499 CD PRO A 35 -4.597 -6.768 4.505 1.00 0.00 C ATOM 0 HA PRO A 35 -5.282 -8.334 6.946 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.639 -8.874 4.228 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -7.379 -8.172 5.652 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -6.544 -6.641 3.595 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -6.491 -6.066 5.250 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -4.248 -6.739 3.473 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -4.213 -5.874 4.996 1.00 0.00 H new TER 507 PRO A 35 ATOM 508 N GLU B 101 10.444 2.153 12.258 1.00 0.00 N ATOM 509 CA GLU B 101 11.872 2.319 11.919 1.00 0.00 C ATOM 510 C GLU B 101 12.009 3.311 10.773 1.00 0.00 C ATOM 511 O GLU B 101 12.355 4.473 10.986 1.00 0.00 O ATOM 512 CB GLU B 101 12.488 0.976 11.526 1.00 0.00 C ATOM 513 CG GLU B 101 14.004 1.002 11.511 1.00 0.00 C ATOM 514 CD GLU B 101 14.583 1.262 12.887 1.00 0.00 C ATOM 515 OE1 GLU B 101 14.597 2.432 13.320 1.00 0.00 O ATOM 516 OE2 GLU B 101 15.010 0.292 13.545 1.00 0.00 O ATOM 0 HA GLU B 101 12.402 2.698 12.792 1.00 0.00 H new ATOM 0 HB2 GLU B 101 12.150 0.209 12.223 1.00 0.00 H new ATOM 0 HB3 GLU B 101 12.125 0.691 10.539 1.00 0.00 H new ATOM 0 HG2 GLU B 101 14.379 0.050 11.134 1.00 0.00 H new ATOM 0 HG3 GLU B 101 14.346 1.774 10.822 1.00 0.00 H new ATOM 525 N GLU B 102 11.737 2.853 9.558 1.00 0.00 N ATOM 526 CA GLU B 102 11.585 3.760 8.441 1.00 0.00 C ATOM 527 C GLU B 102 10.160 4.291 8.493 1.00 0.00 C ATOM 528 O GLU B 102 9.263 3.581 8.952 1.00 0.00 O ATOM 529 CB GLU B 102 11.834 3.024 7.119 1.00 0.00 C ATOM 530 CG GLU B 102 13.207 2.376 7.026 1.00 0.00 C ATOM 531 CD GLU B 102 14.331 3.387 6.966 1.00 0.00 C ATOM 532 OE1 GLU B 102 14.783 3.845 8.036 1.00 0.00 O ATOM 533 OE2 GLU B 102 14.769 3.722 5.845 1.00 0.00 O ATOM 0 H GLU B 102 11.619 1.866 9.327 1.00 0.00 H new ATOM 0 HA GLU B 102 12.305 4.576 8.501 1.00 0.00 H new ATOM 0 HB2 GLU B 102 11.071 2.256 6.992 1.00 0.00 H new ATOM 0 HB3 GLU B 102 11.718 3.728 6.295 1.00 0.00 H new ATOM 0 HG2 GLU B 102 13.356 1.725 7.888 1.00 0.00 H new ATOM 0 HG3 GLU B 102 13.246 1.744 6.139 1.00 0.00 H new ATOM 540 N PRO B 103 9.911 5.524 8.046 1.00 0.00 N ATOM 541 CA PRO B 103 8.577 6.094 8.152 1.00 0.00 C ATOM 542 C PRO B 103 7.627 5.575 7.083 1.00 0.00 C ATOM 543 O PRO B 103 8.040 5.248 5.965 1.00 0.00 O ATOM 544 CB PRO B 103 8.832 7.587 7.951 1.00 0.00 C ATOM 545 CG PRO B 103 10.058 7.660 7.101 1.00 0.00 C ATOM 546 CD PRO B 103 10.882 6.446 7.432 1.00 0.00 C ATOM 0 HA PRO B 103 8.098 5.840 9.097 1.00 0.00 H new ATOM 0 HB2 PRO B 103 7.985 8.070 7.464 1.00 0.00 H new ATOM 0 HB3 PRO B 103 8.982 8.093 8.904 1.00 0.00 H new ATOM 0 HG2 PRO B 103 9.796 7.674 6.043 1.00 0.00 H new ATOM 0 HG3 PRO B 103 10.616 8.574 7.303 1.00 0.00 H new ATOM 0 HD2 PRO B 103 11.336 6.014 6.540 1.00 0.00 H new ATOM 0 HD3 PRO B 103 11.694 6.688 8.118 1.00 0.00 H new ATOM 554 N PRO B 104 6.341 5.483 7.417 1.00 0.00 N ATOM 555 CA PRO B 104 5.287 5.323 6.434 1.00 0.00 C ATOM 556 C PRO B 104 4.968 6.647 5.760 1.00 0.00 C ATOM 557 O PRO B 104 5.099 7.702 6.386 1.00 0.00 O ATOM 558 CB PRO B 104 4.101 4.831 7.260 1.00 0.00 C ATOM 559 CG PRO B 104 4.324 5.395 8.621 1.00 0.00 C ATOM 560 CD PRO B 104 5.815 5.512 8.797 1.00 0.00 C ATOM 0 HA PRO B 104 5.557 4.639 5.629 1.00 0.00 H new ATOM 0 HB2 PRO B 104 3.156 5.175 6.839 1.00 0.00 H new ATOM 0 HB3 PRO B 104 4.061 3.742 7.285 1.00 0.00 H new ATOM 0 HG2 PRO B 104 3.844 6.369 8.721 1.00 0.00 H new ATOM 0 HG3 PRO B 104 3.893 4.747 9.385 1.00 0.00 H new ATOM 0 HD2 PRO B 104 6.085 6.436 9.308 1.00 0.00 H new ATOM 0 HD3 PRO B 104 6.212 4.690 9.393 1.00 0.00 H new ATOM 568 N PRO B 105 4.548 6.637 4.494 1.00 0.00 N ATOM 569 CA PRO B 105 4.010 7.830 3.866 1.00 0.00 C ATOM 570 C PRO B 105 2.573 8.054 4.324 1.00 0.00 C ATOM 571 O PRO B 105 1.851 7.087 4.597 1.00 0.00 O ATOM 572 CB PRO B 105 4.053 7.508 2.363 1.00 0.00 C ATOM 573 CG PRO B 105 4.746 6.189 2.244 1.00 0.00 C ATOM 574 CD PRO B 105 4.590 5.505 3.568 1.00 0.00 C ATOM 0 HA PRO B 105 4.566 8.734 4.116 1.00 0.00 H new ATOM 0 HB2 PRO B 105 3.047 7.459 1.945 1.00 0.00 H new ATOM 0 HB3 PRO B 105 4.589 8.282 1.813 1.00 0.00 H new ATOM 0 HG2 PRO B 105 4.308 5.591 1.445 1.00 0.00 H new ATOM 0 HG3 PRO B 105 5.799 6.325 1.999 1.00 0.00 H new ATOM 0 HD2 PRO B 105 3.680 4.907 3.613 1.00 0.00 H new ATOM 0 HD3 PRO B 105 5.423 4.835 3.781 1.00 0.00 H new ATOM 582 N PRO B 106 2.124 9.310 4.414 1.00 0.00 N ATOM 583 CA PRO B 106 0.759 9.615 4.820 1.00 0.00 C ATOM 584 C PRO B 106 -0.232 9.393 3.686 1.00 0.00 C ATOM 585 O PRO B 106 0.101 9.583 2.512 1.00 0.00 O ATOM 586 CB PRO B 106 0.810 11.105 5.203 1.00 0.00 C ATOM 587 CG PRO B 106 2.250 11.505 5.109 1.00 0.00 C ATOM 588 CD PRO B 106 2.900 10.527 4.176 1.00 0.00 C ATOM 0 HA PRO B 106 0.424 8.972 5.634 1.00 0.00 H new ATOM 0 HB2 PRO B 106 0.194 11.702 4.531 1.00 0.00 H new ATOM 0 HB3 PRO B 106 0.426 11.262 6.211 1.00 0.00 H new ATOM 0 HG2 PRO B 106 2.347 12.524 4.733 1.00 0.00 H new ATOM 0 HG3 PRO B 106 2.725 11.481 6.090 1.00 0.00 H new ATOM 0 HD2 PRO B 106 2.838 10.852 3.138 1.00 0.00 H new ATOM 0 HD3 PRO B 106 3.957 10.387 4.404 1.00 0.00 H new ATOM 596 N TYR B 107 -1.448 9.010 4.035 1.00 0.00 N ATOM 597 CA TYR B 107 -2.492 8.821 3.041 1.00 0.00 C ATOM 598 C TYR B 107 -3.068 10.166 2.608 1.00 0.00 C ATOM 599 O TYR B 107 -3.768 10.830 3.376 1.00 0.00 O ATOM 600 CB TYR B 107 -3.599 7.907 3.573 1.00 0.00 C ATOM 601 CG TYR B 107 -4.715 7.701 2.578 1.00 0.00 C ATOM 602 CD1 TYR B 107 -4.605 6.753 1.570 1.00 0.00 C ATOM 603 CD2 TYR B 107 -5.867 8.472 2.636 1.00 0.00 C ATOM 604 CE1 TYR B 107 -5.615 6.577 0.647 1.00 0.00 C ATOM 605 CE2 TYR B 107 -6.879 8.305 1.718 1.00 0.00 C ATOM 606 CZ TYR B 107 -6.750 7.359 0.725 1.00 0.00 C ATOM 607 OH TYR B 107 -7.756 7.200 -0.193 1.00 0.00 O ATOM 0 H TYR B 107 -1.737 8.824 4.995 1.00 0.00 H new ATOM 0 HA TYR B 107 -2.047 8.339 2.171 1.00 0.00 H new ATOM 0 HB2 TYR B 107 -3.170 6.940 3.837 1.00 0.00 H new ATOM 0 HB3 TYR B 107 -4.009 8.334 4.488 1.00 0.00 H new ATOM 0 HD1 TYR B 107 -3.715 6.144 1.507 1.00 0.00 H new ATOM 0 HD2 TYR B 107 -5.971 9.215 3.413 1.00 0.00 H new ATOM 0 HE1 TYR B 107 -5.519 5.833 -0.130 1.00 0.00 H new ATOM 0 HE2 TYR B 107 -7.770 8.913 1.776 1.00 0.00 H new ATOM 0 HH TYR B 107 -7.373 6.933 -1.055 1.00 0.00 H new ATOM 617 N GLU B 108 -2.754 10.568 1.383 1.00 0.00 N ATOM 618 CA GLU B 108 -3.249 11.826 0.841 1.00 0.00 C ATOM 619 C GLU B 108 -3.615 11.670 -0.635 1.00 0.00 C ATOM 620 O GLU B 108 -2.771 11.310 -1.460 1.00 0.00 O ATOM 621 CB GLU B 108 -2.199 12.938 1.005 1.00 0.00 C ATOM 622 CG GLU B 108 -1.769 13.169 2.446 1.00 0.00 C ATOM 623 CD GLU B 108 -0.791 14.314 2.597 1.00 0.00 C ATOM 624 OE1 GLU B 108 0.421 14.102 2.378 1.00 0.00 O ATOM 625 OE2 GLU B 108 -1.229 15.428 2.952 1.00 0.00 O ATOM 0 H GLU B 108 -2.158 10.040 0.746 1.00 0.00 H new ATOM 0 HA GLU B 108 -4.144 12.104 1.397 1.00 0.00 H new ATOM 0 HB2 GLU B 108 -1.321 12.687 0.410 1.00 0.00 H new ATOM 0 HB3 GLU B 108 -2.602 13.867 0.602 1.00 0.00 H new ATOM 0 HG2 GLU B 108 -2.651 13.370 3.054 1.00 0.00 H new ATOM 0 HG3 GLU B 108 -1.315 12.257 2.834 1.00 0.00 H new ATOM 632 N ASP B 109 -4.874 11.928 -0.954 1.00 0.00 N ATOM 633 CA ASP B 109 -5.347 11.895 -2.335 1.00 0.00 C ATOM 634 C ASP B 109 -5.582 13.313 -2.827 1.00 0.00 C ATOM 635 O ASP B 109 -6.655 13.877 -2.529 1.00 0.00 O ATOM 636 CB ASP B 109 -6.642 11.076 -2.469 1.00 0.00 C ATOM 637 CG ASP B 109 -6.410 9.636 -2.890 1.00 0.00 C ATOM 638 OD1 ASP B 109 -6.111 9.402 -4.086 1.00 0.00 O ATOM 639 OD2 ASP B 109 -6.559 8.729 -2.046 1.00 0.00 O ATOM 640 OXT ASP B 109 -4.686 13.866 -3.499 1.00 0.00 O ATOM 0 H ASP B 109 -5.594 12.165 -0.271 1.00 0.00 H new ATOM 0 HA ASP B 109 -4.582 11.413 -2.943 1.00 0.00 H new ATOM 0 HB2 ASP B 109 -7.169 11.086 -1.515 1.00 0.00 H new ATOM 0 HB3 ASP B 109 -7.293 11.558 -3.198 1.00 0.00 H new TER 645 ASP B 109