USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=9 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 HE2:sc= -0.364 X(o=-0.53,f=-0.39) USER MOD Set 1.2: B 107 TYR OH : rot 180:sc= -0.165 USER MOD Set 2.1: A 24 ASN : amide:sc= 0.549 K(o=0.43,f=-8.3!) USER MOD Set 2.2: A 27 THR OG1 : rot -68:sc= -0.12 USER MOD Single : A 12 LYS NZ :NH3+ -134:sc= -1.72 (180deg=-3.24!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.107 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0279 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.0623 X(o=-0.062,f=-0.015) USER MOD Single : A 30 THR OG1 : rot 167:sc= 0.314 USER MOD Single : A 31 GLN :FLIP amide:sc= -1 F(o=-2.2!,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 5 1.505 -11.286 -1.662 1.00 0.00 N ATOM 2 CA PRO A 5 0.337 -11.035 -2.499 1.00 0.00 C ATOM 3 C PRO A 5 -0.834 -10.522 -1.677 1.00 0.00 C ATOM 4 O PRO A 5 -1.149 -11.071 -0.624 1.00 0.00 O ATOM 5 CB PRO A 5 0.005 -12.412 -3.100 1.00 0.00 C ATOM 6 CG PRO A 5 0.957 -13.391 -2.474 1.00 0.00 C ATOM 7 CD PRO A 5 1.593 -12.700 -1.296 1.00 0.00 C ATOM 0 HA PRO A 5 0.531 -10.274 -3.255 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.029 -12.688 -2.891 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.118 -12.400 -4.184 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.430 -14.290 -2.155 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.715 -13.704 -3.192 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.062 -12.911 -0.368 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.626 -13.017 -1.151 1.00 0.00 H new ATOM 15 N LEU A 6 -1.494 -9.482 -2.155 1.00 0.00 N ATOM 16 CA LEU A 6 -2.573 -8.890 -1.389 1.00 0.00 C ATOM 17 C LEU A 6 -3.943 -9.384 -1.846 1.00 0.00 C ATOM 18 O LEU A 6 -4.139 -9.748 -3.006 1.00 0.00 O ATOM 19 CB LEU A 6 -2.512 -7.326 -1.369 1.00 0.00 C ATOM 20 CG LEU A 6 -2.386 -6.540 -2.709 1.00 0.00 C ATOM 21 CD1 LEU A 6 -1.054 -6.808 -3.389 1.00 0.00 C ATOM 22 CD2 LEU A 6 -3.533 -6.848 -3.658 1.00 0.00 C ATOM 0 H LEU A 6 -1.306 -9.037 -3.054 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.429 -9.227 -0.362 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.412 -6.972 -0.867 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.666 -7.041 -0.744 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.436 -5.481 -2.455 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.001 -6.244 -4.320 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.241 -6.500 -2.731 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.963 -7.873 -3.604 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.406 -6.279 -4.579 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.539 -7.914 -3.887 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.477 -6.572 -3.189 1.00 0.00 H new ATOM 34 N PRO A 7 -4.892 -9.449 -0.903 1.00 0.00 N ATOM 35 CA PRO A 7 -6.311 -9.594 -1.202 1.00 0.00 C ATOM 36 C PRO A 7 -6.901 -8.202 -1.347 1.00 0.00 C ATOM 37 O PRO A 7 -6.927 -7.443 -0.376 1.00 0.00 O ATOM 38 CB PRO A 7 -6.855 -10.302 0.040 1.00 0.00 C ATOM 39 CG PRO A 7 -5.918 -9.939 1.161 1.00 0.00 C ATOM 40 CD PRO A 7 -4.648 -9.392 0.547 1.00 0.00 C ATOM 0 HA PRO A 7 -6.539 -10.143 -2.116 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.872 -9.979 0.260 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.888 -11.381 -0.108 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.376 -9.197 1.816 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.700 -10.813 1.774 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.453 -8.372 0.878 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.781 -9.989 0.828 1.00 0.00 H new ATOM 48 N PRO A 8 -7.386 -7.812 -2.528 1.00 0.00 N ATOM 49 CA PRO A 8 -7.409 -6.409 -2.840 1.00 0.00 C ATOM 50 C PRO A 8 -8.665 -5.663 -2.423 1.00 0.00 C ATOM 51 O PRO A 8 -9.659 -5.566 -3.144 1.00 0.00 O ATOM 52 CB PRO A 8 -7.273 -6.402 -4.371 1.00 0.00 C ATOM 53 CG PRO A 8 -7.567 -7.802 -4.840 1.00 0.00 C ATOM 54 CD PRO A 8 -7.871 -8.644 -3.621 1.00 0.00 C ATOM 0 HA PRO A 8 -6.624 -5.887 -2.292 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.968 -5.691 -4.818 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.270 -6.097 -4.669 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.413 -7.805 -5.527 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.714 -8.210 -5.383 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.937 -8.853 -3.529 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.359 -9.606 -3.655 1.00 0.00 H new ATOM 62 N GLY A 9 -8.577 -5.191 -1.188 1.00 0.00 N ATOM 63 CA GLY A 9 -9.025 -3.875 -0.813 1.00 0.00 C ATOM 64 C GLY A 9 -7.830 -2.969 -0.979 1.00 0.00 C ATOM 65 O GLY A 9 -7.929 -1.745 -1.072 1.00 0.00 O ATOM 0 H GLY A 9 -8.185 -5.726 -0.413 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.853 -3.550 -1.443 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.384 -3.863 0.216 1.00 0.00 H new ATOM 69 N TRP A 10 -6.690 -3.664 -1.001 1.00 0.00 N ATOM 70 CA TRP A 10 -5.350 -3.113 -1.068 1.00 0.00 C ATOM 71 C TRP A 10 -4.929 -2.947 -2.520 1.00 0.00 C ATOM 72 O TRP A 10 -5.358 -3.705 -3.391 1.00 0.00 O ATOM 73 CB TRP A 10 -4.388 -4.133 -0.462 1.00 0.00 C ATOM 74 CG TRP A 10 -4.754 -4.551 0.920 1.00 0.00 C ATOM 75 CD1 TRP A 10 -5.159 -5.791 1.314 1.00 0.00 C ATOM 76 CD2 TRP A 10 -4.787 -3.734 2.072 1.00 0.00 C ATOM 77 NE1 TRP A 10 -5.431 -5.792 2.657 1.00 0.00 N ATOM 78 CE2 TRP A 10 -5.204 -4.536 3.149 1.00 0.00 C ATOM 79 CE3 TRP A 10 -4.497 -2.403 2.296 1.00 0.00 C ATOM 80 CZ2 TRP A 10 -5.332 -4.036 4.437 1.00 0.00 C ATOM 81 CZ3 TRP A 10 -4.624 -1.907 3.563 1.00 0.00 C ATOM 82 CH2 TRP A 10 -5.039 -2.721 4.627 1.00 0.00 C ATOM 0 H TRP A 10 -6.686 -4.684 -0.970 1.00 0.00 H new ATOM 0 HA TRP A 10 -5.332 -2.156 -0.546 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.356 -5.014 -1.102 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.383 -3.710 -0.451 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -5.252 -6.648 0.663 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.750 -6.595 3.199 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.176 -1.766 1.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.651 -4.665 5.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.400 -0.867 3.749 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.128 -2.296 5.616 1.00 0.00 H new ATOM 93 N GLU A 11 -4.082 -1.970 -2.770 1.00 0.00 N ATOM 94 CA GLU A 11 -3.658 -1.651 -4.098 1.00 0.00 C ATOM 95 C GLU A 11 -2.177 -1.384 -4.018 1.00 0.00 C ATOM 96 O GLU A 11 -1.716 -0.633 -3.159 1.00 0.00 O ATOM 97 CB GLU A 11 -4.454 -0.462 -4.637 1.00 0.00 C ATOM 98 CG GLU A 11 -4.393 0.748 -3.740 1.00 0.00 C ATOM 99 CD GLU A 11 -5.684 1.537 -3.772 1.00 0.00 C ATOM 100 OE1 GLU A 11 -5.976 2.165 -4.812 1.00 0.00 O ATOM 101 OE2 GLU A 11 -6.413 1.538 -2.757 1.00 0.00 O ATOM 0 H GLU A 11 -3.672 -1.378 -2.047 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.842 -2.466 -4.798 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -4.074 -0.195 -5.623 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -5.495 -0.758 -4.767 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.185 0.432 -2.718 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.568 1.389 -4.050 1.00 0.00 H new ATOM 108 N LYS A 12 -1.430 -2.038 -4.863 1.00 0.00 N ATOM 109 CA LYS A 12 -0.022 -2.146 -4.662 1.00 0.00 C ATOM 110 C LYS A 12 0.674 -0.972 -5.353 1.00 0.00 C ATOM 111 O LYS A 12 0.942 -1.017 -6.551 1.00 0.00 O ATOM 112 CB LYS A 12 0.418 -3.489 -5.239 1.00 0.00 C ATOM 113 CG LYS A 12 1.857 -3.805 -4.988 1.00 0.00 C ATOM 114 CD LYS A 12 2.031 -4.337 -3.573 1.00 0.00 C ATOM 115 CE LYS A 12 3.049 -5.470 -3.503 1.00 0.00 C ATOM 116 NZ LYS A 12 4.411 -5.059 -3.930 1.00 0.00 N ATOM 0 H LYS A 12 -1.780 -2.505 -5.700 1.00 0.00 H new ATOM 0 HA LYS A 12 0.243 -2.106 -3.606 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.199 -4.279 -4.810 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.236 -3.490 -6.314 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.207 -4.543 -5.709 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.464 -2.911 -5.127 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.348 -3.525 -2.918 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.070 -4.691 -3.199 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.094 -5.847 -2.481 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.711 -6.293 -4.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.803 -5.773 -4.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.360 -4.142 -4.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.025 -4.974 -3.095 1.00 0.00 H new ATOM 130 N ARG A 13 0.912 0.102 -4.602 1.00 0.00 N ATOM 131 CA ARG A 13 1.440 1.337 -5.183 1.00 0.00 C ATOM 132 C ARG A 13 2.782 1.709 -4.562 1.00 0.00 C ATOM 133 O ARG A 13 2.977 1.573 -3.351 1.00 0.00 O ATOM 134 CB ARG A 13 0.446 2.490 -4.988 1.00 0.00 C ATOM 135 CG ARG A 13 -0.947 2.199 -5.528 1.00 0.00 C ATOM 136 CD ARG A 13 -1.895 3.367 -5.307 1.00 0.00 C ATOM 137 NE ARG A 13 -1.630 4.483 -6.211 1.00 0.00 N ATOM 138 CZ ARG A 13 -1.970 5.748 -5.959 1.00 0.00 C ATOM 139 NH1 ARG A 13 -2.489 6.087 -4.781 1.00 0.00 N ATOM 140 NH2 ARG A 13 -1.767 6.683 -6.875 1.00 0.00 N ATOM 0 H ARG A 13 0.749 0.143 -3.596 1.00 0.00 H new ATOM 0 HA ARG A 13 1.587 1.164 -6.249 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.373 2.718 -3.925 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.837 3.381 -5.479 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.885 1.978 -6.594 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.347 1.310 -5.041 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.922 3.028 -5.445 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.809 3.711 -4.276 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.155 4.282 -7.091 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.630 5.377 -4.062 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.746 7.057 -4.597 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.351 6.436 -7.773 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.027 7.650 -6.683 1.00 0.00 H new ATOM 154 N THR A 14 3.697 2.154 -5.406 1.00 0.00 N ATOM 155 CA THR A 14 4.993 2.644 -4.972 1.00 0.00 C ATOM 156 C THR A 14 4.946 4.143 -4.701 1.00 0.00 C ATOM 157 O THR A 14 4.156 4.874 -5.304 1.00 0.00 O ATOM 158 CB THR A 14 6.083 2.374 -6.033 1.00 0.00 C ATOM 159 OG1 THR A 14 5.470 2.059 -7.295 1.00 0.00 O ATOM 160 CG2 THR A 14 7.022 1.252 -5.612 1.00 0.00 C ATOM 0 H THR A 14 3.561 2.186 -6.416 1.00 0.00 H new ATOM 0 HA THR A 14 5.240 2.109 -4.055 1.00 0.00 H new ATOM 0 HB THR A 14 6.680 3.280 -6.132 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.166 1.891 -7.964 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.772 1.096 -6.387 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.515 1.522 -4.678 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.451 0.334 -5.469 1.00 0.00 H new ATOM 168 N ASP A 15 5.782 4.585 -3.783 1.00 0.00 N ATOM 169 CA ASP A 15 6.037 5.995 -3.602 1.00 0.00 C ATOM 170 C ASP A 15 7.191 6.337 -4.514 1.00 0.00 C ATOM 171 O ASP A 15 8.008 5.465 -4.808 1.00 0.00 O ATOM 172 CB ASP A 15 6.317 6.392 -2.140 1.00 0.00 C ATOM 173 CG ASP A 15 7.488 5.672 -1.493 1.00 0.00 C ATOM 174 OD1 ASP A 15 8.634 5.794 -1.987 1.00 0.00 O ATOM 175 OD2 ASP A 15 7.267 5.023 -0.449 1.00 0.00 O ATOM 0 H ASP A 15 6.300 3.979 -3.146 1.00 0.00 H new ATOM 0 HA ASP A 15 5.144 6.566 -3.857 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.503 7.465 -2.100 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.421 6.201 -1.549 1.00 0.00 H new ATOM 180 N SER A 16 7.219 7.582 -4.972 1.00 0.00 N ATOM 181 CA SER A 16 7.877 7.983 -6.215 1.00 0.00 C ATOM 182 C SER A 16 9.087 7.126 -6.611 1.00 0.00 C ATOM 183 O SER A 16 9.157 6.667 -7.753 1.00 0.00 O ATOM 184 CB SER A 16 8.313 9.440 -6.084 1.00 0.00 C ATOM 185 OG SER A 16 7.233 10.251 -5.648 1.00 0.00 O ATOM 0 H SER A 16 6.777 8.359 -4.482 1.00 0.00 H new ATOM 0 HA SER A 16 7.145 7.840 -7.010 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.139 9.515 -5.377 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.681 9.802 -7.044 1.00 0.00 H new ATOM 0 HG SER A 16 7.533 11.181 -5.569 1.00 0.00 H new ATOM 191 N ASN A 17 10.045 6.914 -5.720 1.00 0.00 N ATOM 192 CA ASN A 17 11.229 6.179 -6.132 1.00 0.00 C ATOM 193 C ASN A 17 11.095 4.665 -5.907 1.00 0.00 C ATOM 194 O ASN A 17 10.814 3.901 -6.831 1.00 0.00 O ATOM 195 CB ASN A 17 12.464 6.691 -5.371 1.00 0.00 C ATOM 196 CG ASN A 17 12.560 8.206 -5.331 1.00 0.00 C ATOM 197 OD1 ASN A 17 13.100 8.832 -6.243 1.00 0.00 O ATOM 198 ND2 ASN A 17 12.057 8.803 -4.258 1.00 0.00 N ATOM 0 H ASN A 17 10.030 7.225 -4.749 1.00 0.00 H new ATOM 0 HA ASN A 17 11.344 6.349 -7.203 1.00 0.00 H new ATOM 0 HB2 ASN A 17 12.438 6.309 -4.351 1.00 0.00 H new ATOM 0 HB3 ASN A 17 13.363 6.289 -5.839 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.110 9.818 -4.167 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.617 8.247 -3.524 1.00 0.00 H new ATOM 205 N GLY A 18 11.331 4.265 -4.662 1.00 0.00 N ATOM 206 CA GLY A 18 11.447 2.858 -4.305 1.00 0.00 C ATOM 207 C GLY A 18 10.199 2.138 -3.853 1.00 0.00 C ATOM 208 O GLY A 18 9.837 1.093 -4.392 1.00 0.00 O ATOM 0 H GLY A 18 11.447 4.905 -3.876 1.00 0.00 H new ATOM 0 HA2 GLY A 18 11.846 2.326 -5.169 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.188 2.775 -3.510 1.00 0.00 H new ATOM 212 N ARG A 19 9.581 2.688 -2.827 1.00 0.00 N ATOM 213 CA ARG A 19 8.873 1.882 -1.836 1.00 0.00 C ATOM 214 C ARG A 19 7.418 1.628 -2.169 1.00 0.00 C ATOM 215 O ARG A 19 6.680 2.537 -2.505 1.00 0.00 O ATOM 216 CB ARG A 19 8.971 2.603 -0.500 1.00 0.00 C ATOM 217 CG ARG A 19 8.270 1.928 0.660 1.00 0.00 C ATOM 218 CD ARG A 19 8.146 2.895 1.828 1.00 0.00 C ATOM 219 NE ARG A 19 9.447 3.409 2.279 1.00 0.00 N ATOM 220 CZ ARG A 19 9.841 4.679 2.117 1.00 0.00 C ATOM 221 NH1 ARG A 19 9.105 5.517 1.396 1.00 0.00 N ATOM 222 NH2 ARG A 19 10.994 5.095 2.632 1.00 0.00 N ATOM 0 H ARG A 19 9.551 3.692 -2.652 1.00 0.00 H new ATOM 0 HA ARG A 19 9.344 0.900 -1.813 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.025 2.719 -0.247 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.559 3.605 -0.617 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.281 1.590 0.351 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.828 1.043 0.967 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.511 3.731 1.536 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.650 2.393 2.659 1.00 0.00 H new ATOM 0 HE ARG A 19 10.086 2.762 2.741 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.239 5.194 0.965 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.406 6.484 1.273 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.583 4.446 3.153 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.289 6.063 2.506 1.00 0.00 H new ATOM 236 N VAL A 20 7.008 0.377 -2.044 1.00 0.00 N ATOM 237 CA VAL A 20 5.607 0.025 -2.205 1.00 0.00 C ATOM 238 C VAL A 20 4.966 -0.195 -0.847 1.00 0.00 C ATOM 239 O VAL A 20 5.614 -0.633 0.106 1.00 0.00 O ATOM 240 CB VAL A 20 5.399 -1.234 -3.080 1.00 0.00 C ATOM 241 CG1 VAL A 20 6.029 -2.459 -2.427 1.00 0.00 C ATOM 242 CG2 VAL A 20 3.907 -1.464 -3.361 1.00 0.00 C ATOM 0 H VAL A 20 7.622 -0.409 -1.832 1.00 0.00 H new ATOM 0 HA VAL A 20 5.132 0.861 -2.718 1.00 0.00 H new ATOM 0 HB VAL A 20 5.898 -1.070 -4.035 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.870 -3.331 -3.061 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.099 -2.294 -2.299 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.570 -2.629 -1.453 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.786 -2.355 -3.978 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.376 -1.600 -2.419 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.498 -0.601 -3.886 1.00 0.00 H new ATOM 252 N TYR A 21 3.702 0.130 -0.776 1.00 0.00 N ATOM 253 CA TYR A 21 2.907 -0.034 0.411 1.00 0.00 C ATOM 254 C TYR A 21 1.496 -0.422 0.001 1.00 0.00 C ATOM 255 O TYR A 21 1.055 -0.073 -1.101 1.00 0.00 O ATOM 256 CB TYR A 21 2.944 1.238 1.270 1.00 0.00 C ATOM 257 CG TYR A 21 2.533 2.498 0.540 1.00 0.00 C ATOM 258 CD1 TYR A 21 1.199 2.863 0.444 1.00 0.00 C ATOM 259 CD2 TYR A 21 3.486 3.323 -0.057 1.00 0.00 C ATOM 260 CE1 TYR A 21 0.819 4.008 -0.225 1.00 0.00 C ATOM 261 CE2 TYR A 21 3.111 4.470 -0.726 1.00 0.00 C ATOM 262 CZ TYR A 21 1.778 4.808 -0.807 1.00 0.00 C ATOM 263 OH TYR A 21 1.404 5.948 -1.476 1.00 0.00 O ATOM 0 H TYR A 21 3.185 0.526 -1.561 1.00 0.00 H new ATOM 0 HA TYR A 21 3.315 -0.831 1.032 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.288 1.100 2.130 1.00 0.00 H new ATOM 0 HB3 TYR A 21 3.954 1.371 1.658 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.444 2.240 0.901 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.532 3.060 0.005 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.225 4.276 -0.292 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.859 5.100 -1.184 1.00 0.00 H new ATOM 0 HH TYR A 21 2.201 6.398 -1.826 1.00 0.00 H new ATOM 273 N PHE A 22 0.799 -1.168 0.842 1.00 0.00 N ATOM 274 CA PHE A 22 -0.507 -1.682 0.475 1.00 0.00 C ATOM 275 C PHE A 22 -1.545 -0.659 0.874 1.00 0.00 C ATOM 276 O PHE A 22 -1.866 -0.477 2.051 1.00 0.00 O ATOM 277 CB PHE A 22 -0.804 -3.022 1.167 1.00 0.00 C ATOM 278 CG PHE A 22 0.077 -4.170 0.746 1.00 0.00 C ATOM 279 CD1 PHE A 22 1.303 -3.952 0.139 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.322 -5.478 0.979 1.00 0.00 C ATOM 281 CE1 PHE A 22 2.109 -5.010 -0.224 1.00 0.00 C ATOM 282 CE2 PHE A 22 0.481 -6.538 0.611 1.00 0.00 C ATOM 283 CZ PHE A 22 1.697 -6.304 0.012 1.00 0.00 C ATOM 0 H PHE A 22 1.114 -1.429 1.776 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.529 -1.859 -0.600 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.707 -2.886 2.244 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.842 -3.291 0.972 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.631 -2.941 -0.052 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.273 -5.669 1.454 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.064 -4.825 -0.694 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.155 -7.551 0.793 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.328 -7.133 -0.273 1.00 0.00 H new ATOM 293 N VAL A 23 -2.023 0.041 -0.132 1.00 0.00 N ATOM 294 CA VAL A 23 -2.899 1.168 0.069 1.00 0.00 C ATOM 295 C VAL A 23 -4.333 0.697 0.072 1.00 0.00 C ATOM 296 O VAL A 23 -4.684 -0.222 -0.659 1.00 0.00 O ATOM 297 CB VAL A 23 -2.721 2.220 -1.047 1.00 0.00 C ATOM 298 CG1 VAL A 23 -2.966 3.622 -0.515 1.00 0.00 C ATOM 299 CG2 VAL A 23 -1.345 2.105 -1.687 1.00 0.00 C ATOM 0 H VAL A 23 -1.814 -0.157 -1.110 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.647 1.626 1.025 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.464 2.024 -1.820 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.835 4.345 -1.320 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.982 3.692 -0.127 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.257 3.837 0.285 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.244 2.857 -2.470 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.577 2.264 -0.930 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.227 1.112 -2.120 1.00 0.00 H new ATOM 309 N ASN A 24 -5.149 1.299 0.908 1.00 0.00 N ATOM 310 CA ASN A 24 -6.561 0.980 0.927 1.00 0.00 C ATOM 311 C ASN A 24 -7.368 2.254 0.737 1.00 0.00 C ATOM 312 O ASN A 24 -7.627 2.976 1.698 1.00 0.00 O ATOM 313 CB ASN A 24 -6.947 0.298 2.242 1.00 0.00 C ATOM 314 CG ASN A 24 -8.312 -0.355 2.179 1.00 0.00 C ATOM 315 OD1 ASN A 24 -9.337 0.293 2.392 1.00 0.00 O ATOM 316 ND2 ASN A 24 -8.334 -1.647 1.906 1.00 0.00 N ATOM 0 H ASN A 24 -4.862 2.009 1.581 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.778 0.288 0.113 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.199 -0.455 2.490 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.937 1.034 3.046 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.223 -2.145 1.866 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.462 -2.147 1.736 1.00 0.00 H new ATOM 323 N HIS A 25 -7.726 2.549 -0.508 1.00 0.00 N ATOM 324 CA HIS A 25 -8.486 3.761 -0.836 1.00 0.00 C ATOM 325 C HIS A 25 -9.828 3.825 -0.108 1.00 0.00 C ATOM 326 O HIS A 25 -10.380 4.904 0.100 1.00 0.00 O ATOM 327 CB HIS A 25 -8.715 3.849 -2.347 1.00 0.00 C ATOM 328 CG HIS A 25 -7.592 4.510 -3.091 1.00 0.00 C ATOM 329 ND1 HIS A 25 -7.784 5.235 -4.240 1.00 0.00 N ATOM 330 CD2 HIS A 25 -6.266 4.583 -2.822 1.00 0.00 C ATOM 331 CE1 HIS A 25 -6.631 5.732 -4.641 1.00 0.00 C ATOM 332 NE2 HIS A 25 -5.688 5.360 -3.797 1.00 0.00 N ATOM 0 H HIS A 25 -7.503 1.965 -1.314 1.00 0.00 H new ATOM 0 HA HIS A 25 -7.890 4.610 -0.500 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -8.859 2.844 -2.743 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.637 4.400 -2.534 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -8.679 5.368 -4.710 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.756 4.116 -1.992 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -6.482 6.344 -5.518 1.00 0.00 H new ATOM 341 N ASN A 26 -10.342 2.669 0.289 1.00 0.00 N ATOM 342 CA ASN A 26 -11.639 2.595 0.956 1.00 0.00 C ATOM 343 C ASN A 26 -11.550 3.186 2.359 1.00 0.00 C ATOM 344 O ASN A 26 -12.290 4.108 2.708 1.00 0.00 O ATOM 345 CB ASN A 26 -12.128 1.143 1.038 1.00 0.00 C ATOM 346 CG ASN A 26 -12.088 0.432 -0.303 1.00 0.00 C ATOM 347 OD1 ASN A 26 -13.017 0.531 -1.095 1.00 0.00 O ATOM 348 ND2 ASN A 26 -11.017 -0.308 -0.556 1.00 0.00 N ATOM 0 H ASN A 26 -9.882 1.768 0.162 1.00 0.00 H new ATOM 0 HA ASN A 26 -12.353 3.173 0.369 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -11.512 0.597 1.752 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -13.148 1.129 1.421 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -10.947 -0.820 -1.436 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.263 -0.365 0.129 1.00 0.00 H new ATOM 355 N THR A 27 -10.628 2.655 3.150 1.00 0.00 N ATOM 356 CA THR A 27 -10.445 3.086 4.528 1.00 0.00 C ATOM 357 C THR A 27 -9.560 4.326 4.627 1.00 0.00 C ATOM 358 O THR A 27 -9.582 5.024 5.640 1.00 0.00 O ATOM 359 CB THR A 27 -9.844 1.966 5.381 1.00 0.00 C ATOM 360 OG1 THR A 27 -8.601 1.525 4.817 1.00 0.00 O ATOM 361 CG2 THR A 27 -10.806 0.791 5.491 1.00 0.00 C ATOM 0 H THR A 27 -9.989 1.917 2.856 1.00 0.00 H new ATOM 0 HA THR A 27 -11.435 3.338 4.908 1.00 0.00 H new ATOM 0 HB THR A 27 -9.664 2.362 6.381 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.770 1.079 3.961 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.356 0.008 6.102 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.735 1.124 5.954 1.00 0.00 H new ATOM 0 HG23 THR A 27 -11.017 0.399 4.496 1.00 0.00 H new ATOM 369 N ARG A 28 -8.775 4.576 3.570 1.00 0.00 N ATOM 370 CA ARG A 28 -7.834 5.702 3.510 1.00 0.00 C ATOM 371 C ARG A 28 -6.632 5.432 4.403 1.00 0.00 C ATOM 372 O ARG A 28 -6.025 6.347 4.957 1.00 0.00 O ATOM 373 CB ARG A 28 -8.515 7.024 3.885 1.00 0.00 C ATOM 374 CG ARG A 28 -9.687 7.354 2.980 1.00 0.00 C ATOM 375 CD ARG A 28 -10.339 8.680 3.332 1.00 0.00 C ATOM 376 NE ARG A 28 -11.565 8.883 2.564 1.00 0.00 N ATOM 377 CZ ARG A 28 -11.980 10.056 2.090 1.00 0.00 C ATOM 378 NH1 ARG A 28 -11.307 11.175 2.364 1.00 0.00 N ATOM 379 NH2 ARG A 28 -13.080 10.103 1.344 1.00 0.00 N ATOM 0 H ARG A 28 -8.775 4.000 2.729 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.486 5.799 2.481 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.862 6.970 4.917 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.784 7.831 3.836 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.346 7.384 1.945 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -10.429 6.559 3.048 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -10.565 8.706 4.398 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.643 9.495 3.134 1.00 0.00 H new ATOM 0 HE ARG A 28 -12.146 8.066 2.377 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.467 11.136 2.941 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.633 12.069 1.996 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -13.595 9.247 1.141 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -13.408 10.995 0.975 1.00 0.00 H new ATOM 393 N ILE A 29 -6.279 4.158 4.499 1.00 0.00 N ATOM 394 CA ILE A 29 -5.169 3.719 5.330 1.00 0.00 C ATOM 395 C ILE A 29 -4.031 3.160 4.473 1.00 0.00 C ATOM 396 O ILE A 29 -4.269 2.515 3.449 1.00 0.00 O ATOM 397 CB ILE A 29 -5.639 2.644 6.341 1.00 0.00 C ATOM 398 CG1 ILE A 29 -6.666 3.243 7.312 1.00 0.00 C ATOM 399 CG2 ILE A 29 -4.457 2.054 7.103 1.00 0.00 C ATOM 400 CD1 ILE A 29 -7.251 2.238 8.287 1.00 0.00 C ATOM 0 H ILE A 29 -6.753 3.402 4.004 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.799 4.586 5.878 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.114 1.835 5.785 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.193 4.047 7.875 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.477 3.691 6.737 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.816 1.302 7.806 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.765 1.592 6.399 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.944 2.846 7.649 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.967 2.738 8.939 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.755 1.445 7.734 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.451 1.808 8.890 1.00 0.00 H new ATOM 412 N THR A 30 -2.799 3.431 4.886 1.00 0.00 N ATOM 413 CA THR A 30 -1.627 2.903 4.207 1.00 0.00 C ATOM 414 C THR A 30 -0.907 1.880 5.088 1.00 0.00 C ATOM 415 O THR A 30 -0.239 2.235 6.058 1.00 0.00 O ATOM 416 CB THR A 30 -0.662 4.041 3.810 1.00 0.00 C ATOM 417 OG1 THR A 30 -0.533 4.981 4.888 1.00 0.00 O ATOM 418 CG2 THR A 30 -1.158 4.760 2.566 1.00 0.00 C ATOM 0 H THR A 30 -2.587 4.017 5.693 1.00 0.00 H new ATOM 0 HA THR A 30 -1.962 2.404 3.298 1.00 0.00 H new ATOM 0 HB THR A 30 0.311 3.600 3.596 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.226 5.576 4.714 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.462 5.558 2.305 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.226 4.053 1.739 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.142 5.186 2.760 1.00 0.00 H new ATOM 426 N GLN A 31 -1.055 0.606 4.748 1.00 0.00 N ATOM 427 CA GLN A 31 -0.485 -0.477 5.541 1.00 0.00 C ATOM 428 C GLN A 31 0.545 -1.272 4.751 1.00 0.00 C ATOM 429 O GLN A 31 0.473 -1.363 3.534 1.00 0.00 O ATOM 430 CB GLN A 31 -1.586 -1.398 6.069 1.00 0.00 C ATOM 431 CG GLN A 31 -2.517 -0.711 7.053 1.00 0.00 C ATOM 432 CD GLN A 31 -1.800 -0.343 8.337 1.00 0.00 C ATOM 433 OE1 GLN A 31 -2.210 0.743 8.962 1.00 0.00 O flip ATOM 434 NE2 GLN A 31 -0.870 -1.034 8.760 1.00 0.00 N flip ATOM 0 H GLN A 31 -1.568 0.296 3.923 1.00 0.00 H new ATOM 0 HA GLN A 31 0.028 -0.025 6.390 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -2.169 -1.775 5.229 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -1.128 -2.261 6.553 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.931 0.188 6.596 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.356 -1.368 7.280 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -0.581 -1.868 8.249 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.390 -0.772 9.621 1.00 0.00 H new ATOM 443 N TRP A 32 1.523 -1.821 5.456 1.00 0.00 N ATOM 444 CA TRP A 32 2.575 -2.614 4.829 1.00 0.00 C ATOM 445 C TRP A 32 2.159 -4.082 4.721 1.00 0.00 C ATOM 446 O TRP A 32 2.698 -4.834 3.914 1.00 0.00 O ATOM 447 CB TRP A 32 3.863 -2.543 5.655 1.00 0.00 C ATOM 448 CG TRP A 32 4.414 -1.158 5.850 1.00 0.00 C ATOM 449 CD1 TRP A 32 3.903 -0.167 6.642 1.00 0.00 C ATOM 450 CD2 TRP A 32 5.612 -0.627 5.273 1.00 0.00 C ATOM 451 NE1 TRP A 32 4.705 0.945 6.583 1.00 0.00 N ATOM 452 CE2 TRP A 32 5.760 0.690 5.751 1.00 0.00 C ATOM 453 CE3 TRP A 32 6.576 -1.136 4.397 1.00 0.00 C ATOM 454 CZ2 TRP A 32 6.830 1.500 5.384 1.00 0.00 C ATOM 455 CZ3 TRP A 32 7.639 -0.328 4.034 1.00 0.00 C ATOM 456 CH2 TRP A 32 7.758 0.977 4.528 1.00 0.00 C ATOM 0 H TRP A 32 1.612 -1.732 6.468 1.00 0.00 H new ATOM 0 HA TRP A 32 2.744 -2.204 3.833 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.675 -2.984 6.634 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.623 -3.156 5.170 1.00 0.00 H new ATOM 0 HD1 TRP A 32 3.000 -0.248 7.229 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.541 1.821 7.080 1.00 0.00 H new ATOM 0 HE3 TRP A 32 6.492 -2.141 4.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.924 2.507 5.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 8.390 -0.710 3.358 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.600 1.582 4.226 1.00 0.00 H new ATOM 467 N GLU A 33 1.198 -4.476 5.547 1.00 0.00 N ATOM 468 CA GLU A 33 0.877 -5.887 5.726 1.00 0.00 C ATOM 469 C GLU A 33 -0.316 -6.324 4.880 1.00 0.00 C ATOM 470 O GLU A 33 -1.209 -5.527 4.581 1.00 0.00 O ATOM 471 CB GLU A 33 0.599 -6.167 7.201 1.00 0.00 C ATOM 472 CG GLU A 33 -0.559 -5.362 7.771 1.00 0.00 C ATOM 473 CD GLU A 33 -0.827 -5.688 9.224 1.00 0.00 C ATOM 474 OE1 GLU A 33 -1.031 -6.878 9.539 1.00 0.00 O ATOM 475 OE2 GLU A 33 -0.846 -4.755 10.054 1.00 0.00 O ATOM 0 H GLU A 33 0.627 -3.839 6.103 1.00 0.00 H new ATOM 0 HA GLU A 33 1.739 -6.464 5.391 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.387 -7.229 7.326 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.498 -5.951 7.778 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.341 -4.298 7.674 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.457 -5.558 7.186 1.00 0.00 H new ATOM 482 N ASP A 34 -0.314 -7.596 4.483 1.00 0.00 N ATOM 483 CA ASP A 34 -1.427 -8.186 3.756 1.00 0.00 C ATOM 484 C ASP A 34 -2.189 -9.184 4.637 1.00 0.00 C ATOM 485 O ASP A 34 -1.714 -10.289 4.897 1.00 0.00 O ATOM 486 CB ASP A 34 -0.933 -8.872 2.473 1.00 0.00 C ATOM 487 CG ASP A 34 0.132 -9.930 2.722 1.00 0.00 C ATOM 488 OD1 ASP A 34 1.266 -9.566 3.102 1.00 0.00 O ATOM 489 OD2 ASP A 34 -0.156 -11.128 2.538 1.00 0.00 O ATOM 0 H ASP A 34 0.457 -8.240 4.657 1.00 0.00 H new ATOM 0 HA ASP A 34 -2.111 -7.384 3.479 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.781 -9.334 1.968 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.532 -8.116 1.798 1.00 0.00 H new ATOM 494 N PRO A 35 -3.357 -8.765 5.163 1.00 0.00 N ATOM 495 CA PRO A 35 -4.264 -9.628 5.929 1.00 0.00 C ATOM 496 C PRO A 35 -4.425 -11.031 5.340 1.00 0.00 C ATOM 497 CB PRO A 35 -5.606 -8.897 5.857 1.00 0.00 C ATOM 498 CG PRO A 35 -5.310 -7.487 5.452 1.00 0.00 C ATOM 499 CD PRO A 35 -3.841 -7.382 5.126 1.00 0.00 C ATOM 0 HA PRO A 35 -3.879 -9.785 6.937 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.268 -9.375 5.136 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -6.113 -8.924 6.822 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -5.911 -7.207 4.587 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -5.570 -6.799 6.257 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -3.683 -6.932 4.146 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -3.317 -6.759 5.851 1.00 0.00 H new TER 507 PRO A 35 ATOM 508 N GLU B 101 14.292 0.305 10.485 1.00 0.00 N ATOM 509 CA GLU B 101 12.938 0.302 9.888 1.00 0.00 C ATOM 510 C GLU B 101 12.513 1.726 9.564 1.00 0.00 C ATOM 511 O GLU B 101 12.872 2.666 10.274 1.00 0.00 O ATOM 512 CB GLU B 101 11.933 -0.351 10.841 1.00 0.00 C ATOM 513 CG GLU B 101 12.234 -1.815 11.132 1.00 0.00 C ATOM 514 CD GLU B 101 11.221 -2.445 12.065 1.00 0.00 C ATOM 515 OE1 GLU B 101 11.366 -2.293 13.295 1.00 0.00 O ATOM 516 OE2 GLU B 101 10.278 -3.102 11.575 1.00 0.00 O ATOM 0 HA GLU B 101 12.962 -0.279 8.966 1.00 0.00 H new ATOM 0 HB2 GLU B 101 11.922 0.203 11.780 1.00 0.00 H new ATOM 0 HB3 GLU B 101 10.934 -0.272 10.412 1.00 0.00 H new ATOM 0 HG2 GLU B 101 12.254 -2.371 10.195 1.00 0.00 H new ATOM 0 HG3 GLU B 101 13.228 -1.897 11.572 1.00 0.00 H new ATOM 525 N GLU B 102 11.763 1.881 8.485 1.00 0.00 N ATOM 526 CA GLU B 102 11.345 3.194 8.023 1.00 0.00 C ATOM 527 C GLU B 102 9.889 3.456 8.378 1.00 0.00 C ATOM 528 O GLU B 102 9.082 2.526 8.439 1.00 0.00 O ATOM 529 CB GLU B 102 11.528 3.281 6.510 1.00 0.00 C ATOM 530 CG GLU B 102 12.972 3.130 6.069 1.00 0.00 C ATOM 531 CD GLU B 102 13.094 2.791 4.602 1.00 0.00 C ATOM 532 OE1 GLU B 102 12.869 3.684 3.763 1.00 0.00 O ATOM 533 OE2 GLU B 102 13.403 1.621 4.288 1.00 0.00 O ATOM 0 H GLU B 102 11.429 1.108 7.909 1.00 0.00 H new ATOM 0 HA GLU B 102 11.960 3.948 8.515 1.00 0.00 H new ATOM 0 HB2 GLU B 102 10.927 2.506 6.033 1.00 0.00 H new ATOM 0 HB3 GLU B 102 11.147 4.240 6.160 1.00 0.00 H new ATOM 0 HG2 GLU B 102 13.509 4.057 6.271 1.00 0.00 H new ATOM 0 HG3 GLU B 102 13.450 2.349 6.660 1.00 0.00 H new ATOM 540 N PRO B 103 9.537 4.725 8.617 1.00 0.00 N ATOM 541 CA PRO B 103 8.160 5.124 8.879 1.00 0.00 C ATOM 542 C PRO B 103 7.347 5.195 7.587 1.00 0.00 C ATOM 543 O PRO B 103 7.885 5.498 6.521 1.00 0.00 O ATOM 544 CB PRO B 103 8.297 6.523 9.512 1.00 0.00 C ATOM 545 CG PRO B 103 9.768 6.752 9.688 1.00 0.00 C ATOM 546 CD PRO B 103 10.449 5.868 8.688 1.00 0.00 C ATOM 0 HA PRO B 103 7.637 4.415 9.520 1.00 0.00 H new ATOM 0 HB2 PRO B 103 7.857 7.287 8.871 1.00 0.00 H new ATOM 0 HB3 PRO B 103 7.777 6.572 10.469 1.00 0.00 H new ATOM 0 HG2 PRO B 103 10.022 7.799 9.520 1.00 0.00 H new ATOM 0 HG3 PRO B 103 10.082 6.507 10.703 1.00 0.00 H new ATOM 0 HD2 PRO B 103 10.563 6.359 7.721 1.00 0.00 H new ATOM 0 HD3 PRO B 103 11.446 5.574 9.016 1.00 0.00 H new ATOM 554 N PRO B 104 6.039 4.914 7.664 1.00 0.00 N ATOM 555 CA PRO B 104 5.168 4.911 6.494 1.00 0.00 C ATOM 556 C PRO B 104 4.778 6.316 6.062 1.00 0.00 C ATOM 557 O PRO B 104 4.672 7.221 6.892 1.00 0.00 O ATOM 558 CB PRO B 104 3.939 4.146 6.977 1.00 0.00 C ATOM 559 CG PRO B 104 3.882 4.403 8.443 1.00 0.00 C ATOM 560 CD PRO B 104 5.305 4.589 8.903 1.00 0.00 C ATOM 0 HA PRO B 104 5.652 4.468 5.624 1.00 0.00 H new ATOM 0 HB2 PRO B 104 3.035 4.495 6.479 1.00 0.00 H new ATOM 0 HB3 PRO B 104 4.028 3.080 6.765 1.00 0.00 H new ATOM 0 HG2 PRO B 104 3.286 5.290 8.658 1.00 0.00 H new ATOM 0 HG3 PRO B 104 3.412 3.569 8.965 1.00 0.00 H new ATOM 0 HD2 PRO B 104 5.386 5.391 9.637 1.00 0.00 H new ATOM 0 HD3 PRO B 104 5.694 3.686 9.373 1.00 0.00 H new ATOM 568 N PRO B 105 4.563 6.524 4.758 1.00 0.00 N ATOM 569 CA PRO B 105 4.059 7.791 4.249 1.00 0.00 C ATOM 570 C PRO B 105 2.556 7.902 4.484 1.00 0.00 C ATOM 571 O PRO B 105 1.841 6.894 4.501 1.00 0.00 O ATOM 572 CB PRO B 105 4.371 7.735 2.740 1.00 0.00 C ATOM 573 CG PRO B 105 5.153 6.474 2.527 1.00 0.00 C ATOM 574 CD PRO B 105 4.814 5.570 3.675 1.00 0.00 C ATOM 0 HA PRO B 105 4.510 8.653 4.740 1.00 0.00 H new ATOM 0 HB2 PRO B 105 3.453 7.729 2.152 1.00 0.00 H new ATOM 0 HB3 PRO B 105 4.945 8.608 2.427 1.00 0.00 H new ATOM 0 HG2 PRO B 105 4.891 6.010 1.576 1.00 0.00 H new ATOM 0 HG3 PRO B 105 6.223 6.680 2.497 1.00 0.00 H new ATOM 0 HD2 PRO B 105 3.939 4.955 3.464 1.00 0.00 H new ATOM 0 HD3 PRO B 105 5.632 4.890 3.913 1.00 0.00 H new ATOM 582 N PRO B 106 2.053 9.122 4.682 1.00 0.00 N ATOM 583 CA PRO B 106 0.641 9.340 4.974 1.00 0.00 C ATOM 584 C PRO B 106 -0.229 9.245 3.727 1.00 0.00 C ATOM 585 O PRO B 106 0.212 9.564 2.617 1.00 0.00 O ATOM 586 CB PRO B 106 0.627 10.758 5.542 1.00 0.00 C ATOM 587 CG PRO B 106 1.778 11.439 4.888 1.00 0.00 C ATOM 588 CD PRO B 106 2.821 10.382 4.661 1.00 0.00 C ATOM 0 HA PRO B 106 0.234 8.589 5.652 1.00 0.00 H new ATOM 0 HB2 PRO B 106 -0.312 11.265 5.319 1.00 0.00 H new ATOM 0 HB3 PRO B 106 0.735 10.751 6.627 1.00 0.00 H new ATOM 0 HG2 PRO B 106 1.475 11.895 3.945 1.00 0.00 H new ATOM 0 HG3 PRO B 106 2.166 12.239 5.519 1.00 0.00 H new ATOM 0 HD2 PRO B 106 3.333 10.523 3.709 1.00 0.00 H new ATOM 0 HD3 PRO B 106 3.584 10.399 5.439 1.00 0.00 H new ATOM 596 N TYR B 107 -1.463 8.796 3.916 1.00 0.00 N ATOM 597 CA TYR B 107 -2.401 8.664 2.816 1.00 0.00 C ATOM 598 C TYR B 107 -2.975 10.026 2.453 1.00 0.00 C ATOM 599 O TYR B 107 -3.383 10.791 3.328 1.00 0.00 O ATOM 600 CB TYR B 107 -3.531 7.694 3.183 1.00 0.00 C ATOM 601 CG TYR B 107 -4.549 7.495 2.079 1.00 0.00 C ATOM 602 CD1 TYR B 107 -4.360 6.527 1.103 1.00 0.00 C ATOM 603 CD2 TYR B 107 -5.695 8.278 2.010 1.00 0.00 C ATOM 604 CE1 TYR B 107 -5.285 6.340 0.093 1.00 0.00 C ATOM 605 CE2 TYR B 107 -6.625 8.098 1.002 1.00 0.00 C ATOM 606 CZ TYR B 107 -6.415 7.128 0.045 1.00 0.00 C ATOM 607 OH TYR B 107 -7.339 6.936 -0.960 1.00 0.00 O ATOM 0 H TYR B 107 -1.835 8.517 4.824 1.00 0.00 H new ATOM 0 HA TYR B 107 -1.869 8.262 1.954 1.00 0.00 H new ATOM 0 HB2 TYR B 107 -3.098 6.728 3.443 1.00 0.00 H new ATOM 0 HB3 TYR B 107 -4.041 8.065 4.072 1.00 0.00 H new ATOM 0 HD1 TYR B 107 -3.475 5.909 1.133 1.00 0.00 H new ATOM 0 HD2 TYR B 107 -5.862 9.040 2.756 1.00 0.00 H new ATOM 0 HE1 TYR B 107 -5.123 5.579 -0.656 1.00 0.00 H new ATOM 0 HE2 TYR B 107 -7.511 8.714 0.965 1.00 0.00 H new ATOM 0 HH TYR B 107 -8.077 7.571 -0.851 1.00 0.00 H new ATOM 617 N GLU B 108 -2.998 10.315 1.164 1.00 0.00 N ATOM 618 CA GLU B 108 -3.503 11.583 0.672 1.00 0.00 C ATOM 619 C GLU B 108 -3.984 11.426 -0.769 1.00 0.00 C ATOM 620 O GLU B 108 -4.926 12.093 -1.197 1.00 0.00 O ATOM 621 CB GLU B 108 -2.408 12.648 0.773 1.00 0.00 C ATOM 622 CG GLU B 108 -2.897 14.071 0.576 1.00 0.00 C ATOM 623 CD GLU B 108 -1.838 15.095 0.929 1.00 0.00 C ATOM 624 OE1 GLU B 108 -1.026 15.445 0.050 1.00 0.00 O ATOM 625 OE2 GLU B 108 -1.804 15.546 2.095 1.00 0.00 O ATOM 0 H GLU B 108 -2.670 9.682 0.434 1.00 0.00 H new ATOM 0 HA GLU B 108 -4.349 11.901 1.281 1.00 0.00 H new ATOM 0 HB2 GLU B 108 -1.933 12.572 1.751 1.00 0.00 H new ATOM 0 HB3 GLU B 108 -1.641 12.434 0.029 1.00 0.00 H new ATOM 0 HG2 GLU B 108 -3.201 14.208 -0.462 1.00 0.00 H new ATOM 0 HG3 GLU B 108 -3.781 14.238 1.192 1.00 0.00 H new ATOM 632 N ASP B 109 -3.339 10.527 -1.505 1.00 0.00 N ATOM 633 CA ASP B 109 -3.733 10.231 -2.878 1.00 0.00 C ATOM 634 C ASP B 109 -4.484 8.905 -2.941 1.00 0.00 C ATOM 635 O ASP B 109 -3.834 7.842 -2.848 1.00 0.00 O ATOM 636 CB ASP B 109 -2.509 10.180 -3.799 1.00 0.00 C ATOM 637 CG ASP B 109 -2.883 9.929 -5.252 1.00 0.00 C ATOM 638 OD1 ASP B 109 -2.988 8.751 -5.655 1.00 0.00 O ATOM 639 OD2 ASP B 109 -3.064 10.908 -6.002 1.00 0.00 O ATOM 640 OXT ASP B 109 -5.722 8.933 -3.097 1.00 0.00 O ATOM 0 H ASP B 109 -2.539 9.989 -1.172 1.00 0.00 H new ATOM 0 HA ASP B 109 -4.391 11.030 -3.219 1.00 0.00 H new ATOM 0 HB2 ASP B 109 -1.963 11.121 -3.725 1.00 0.00 H new ATOM 0 HB3 ASP B 109 -1.835 9.393 -3.459 1.00 0.00 H new TER 645 ASP B 109