USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 271 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 23 ASN : amide:sc= 0.699 K(o=-3.3,f=-12!) USER MOD Set 1.2: A 24 HIS : no HE2:sc= -3.84! C(o=-3.3!,f=-13!) USER MOD Set 1.3: A 26 THR OG1 : rot 180:sc= -0.115 USER MOD Set 2.1: A 13 SER OG : rot 180:sc= 0.23 USER MOD Set 2.2: A 15 SER OG : rot 36:sc= 0.55 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0525 X(o=-0.052,f=-0.38) USER MOD Single : A 29 SER OG : rot 162:sc= 0.774 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0542 USER MOD ----------------------------------------------------------------- ATOM 21 N LYS A 3 -10.347 5.385 -3.286 1.00 1.00 N ATOM 22 CA LYS A 3 -10.684 4.087 -3.871 1.00 1.00 C ATOM 23 C LYS A 3 -9.859 2.967 -3.247 1.00 1.00 C ATOM 24 O LYS A 3 -10.305 1.818 -3.251 1.00 1.00 O ATOM 25 CB LYS A 3 -10.477 4.127 -5.399 1.00 1.00 C ATOM 26 CG LYS A 3 -9.014 4.391 -5.820 1.00 1.00 C ATOM 27 CD LYS A 3 -8.864 4.866 -7.267 1.00 1.00 C ATOM 28 CE LYS A 3 -9.188 3.810 -8.326 1.00 1.00 C ATOM 29 NZ LYS A 3 -8.109 2.814 -8.484 1.00 1.00 N ATOM 0 HA LYS A 3 -11.733 3.880 -3.661 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -10.803 3.179 -5.826 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -11.114 4.903 -5.823 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -8.584 5.140 -5.155 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -8.436 3.476 -5.686 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -9.515 5.727 -7.421 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -7.840 5.209 -7.418 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -10.112 3.299 -8.054 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -9.366 4.302 -9.282 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -8.379 2.123 -9.212 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -7.232 3.294 -8.770 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -7.955 2.323 -7.580 1.00 1.00 H new ATOM 43 N LEU A 4 -8.662 3.272 -2.751 1.00 1.00 N ATOM 44 CA LEU A 4 -7.752 2.294 -2.177 1.00 1.00 C ATOM 45 C LEU A 4 -8.454 1.679 -0.940 1.00 1.00 C ATOM 46 O LEU A 4 -8.834 2.438 -0.049 1.00 1.00 O ATOM 47 CB LEU A 4 -6.404 2.998 -1.952 1.00 1.00 C ATOM 48 CG LEU A 4 -5.158 2.088 -2.003 1.00 1.00 C ATOM 49 CD1 LEU A 4 -3.948 2.930 -2.390 1.00 1.00 C ATOM 50 CD2 LEU A 4 -4.846 1.521 -0.635 1.00 1.00 C ATOM 0 H LEU A 4 -8.294 4.223 -2.738 1.00 1.00 H new ATOM 0 HA LEU A 4 -7.517 1.442 -2.815 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -6.292 3.779 -2.705 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -6.431 3.493 -0.981 1.00 1.00 H new ATOM 0 HG LEU A 4 -5.359 1.288 -2.715 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -3.062 2.297 -2.429 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -4.116 3.380 -3.368 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -3.800 3.716 -1.650 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -3.964 0.883 -0.698 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -4.655 2.337 0.062 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -5.694 0.934 -0.283 1.00 1.00 H new ATOM 62 N PRO A 5 -8.765 0.369 -0.920 1.00 1.00 N ATOM 63 CA PRO A 5 -9.679 -0.286 0.028 1.00 1.00 C ATOM 64 C PRO A 5 -8.987 -0.727 1.323 1.00 1.00 C ATOM 65 O PRO A 5 -7.764 -0.665 1.387 1.00 1.00 O ATOM 66 CB PRO A 5 -10.157 -1.524 -0.730 1.00 1.00 C ATOM 67 CG PRO A 5 -9.001 -1.908 -1.640 1.00 1.00 C ATOM 68 CD PRO A 5 -8.284 -0.583 -1.896 1.00 1.00 C ATOM 0 HA PRO A 5 -10.472 0.395 0.337 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -10.404 -2.334 -0.044 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -11.057 -1.309 -1.306 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -8.342 -2.634 -1.165 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -9.354 -2.358 -2.568 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -7.205 -0.708 -1.809 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -8.483 -0.229 -2.907 1.00 1.00 H new ATOM 76 N PRO A 6 -9.693 -1.258 2.344 1.00 1.00 N ATOM 77 CA PRO A 6 -9.006 -1.940 3.434 1.00 1.00 C ATOM 78 C PRO A 6 -8.449 -3.291 2.929 1.00 1.00 C ATOM 79 O PRO A 6 -8.713 -3.687 1.791 1.00 1.00 O ATOM 80 CB PRO A 6 -10.068 -2.102 4.523 1.00 1.00 C ATOM 81 CG PRO A 6 -11.352 -2.303 3.718 1.00 1.00 C ATOM 82 CD PRO A 6 -11.138 -1.458 2.461 1.00 1.00 C ATOM 0 HA PRO A 6 -8.146 -1.393 3.821 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -9.858 -2.955 5.169 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -10.127 -1.223 5.165 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -11.508 -3.353 3.471 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -12.228 -1.973 4.276 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -11.533 -1.964 1.580 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -11.658 -0.503 2.541 1.00 1.00 H new ATOM 90 N GLY A 7 -7.669 -4.008 3.748 1.00 1.00 N ATOM 91 CA GLY A 7 -6.936 -5.202 3.305 1.00 1.00 C ATOM 92 C GLY A 7 -5.454 -4.935 3.068 1.00 1.00 C ATOM 93 O GLY A 7 -4.754 -5.774 2.501 1.00 1.00 O ATOM 0 H GLY A 7 -7.528 -3.779 4.732 1.00 1.00 H new ATOM 0 HA2 GLY A 7 -7.043 -5.987 4.054 1.00 1.00 H new ATOM 0 HA3 GLY A 7 -7.384 -5.576 2.385 1.00 1.00 H new ATOM 97 N TRP A 8 -4.975 -3.754 3.440 1.00 1.00 N ATOM 98 CA TRP A 8 -3.665 -3.259 3.079 1.00 1.00 C ATOM 99 C TRP A 8 -2.855 -3.073 4.344 1.00 1.00 C ATOM 100 O TRP A 8 -3.278 -2.371 5.266 1.00 1.00 O ATOM 101 CB TRP A 8 -3.804 -1.934 2.353 1.00 1.00 C ATOM 102 CG TRP A 8 -4.392 -2.027 0.985 1.00 1.00 C ATOM 103 CD1 TRP A 8 -5.643 -2.424 0.670 1.00 1.00 C ATOM 104 CD2 TRP A 8 -3.774 -1.659 -0.279 1.00 1.00 C ATOM 105 NE1 TRP A 8 -5.833 -2.299 -0.676 1.00 1.00 N ATOM 106 CE2 TRP A 8 -4.739 -1.777 -1.309 1.00 1.00 C ATOM 107 CE3 TRP A 8 -2.515 -1.165 -0.648 1.00 1.00 C ATOM 108 CZ2 TRP A 8 -4.478 -1.409 -2.630 1.00 1.00 C ATOM 109 CZ3 TRP A 8 -2.224 -0.813 -1.980 1.00 1.00 C ATOM 110 CH2 TRP A 8 -3.206 -0.937 -2.975 1.00 1.00 C ATOM 0 H TRP A 8 -5.506 -3.102 4.016 1.00 1.00 H new ATOM 0 HA TRP A 8 -3.164 -3.968 2.421 1.00 1.00 H new ATOM 0 HB2 TRP A 8 -4.424 -1.270 2.955 1.00 1.00 H new ATOM 0 HB3 TRP A 8 -2.820 -1.472 2.279 1.00 1.00 H new ATOM 0 HD1 TRP A 8 -6.379 -2.784 1.373 1.00 1.00 H new ATOM 0 HE1 TRP A 8 -6.693 -2.565 -1.155 1.00 1.00 H new ATOM 0 HE3 TRP A 8 -1.751 -1.052 0.107 1.00 1.00 H new ATOM 0 HZ2 TRP A 8 -5.251 -1.488 -3.380 1.00 1.00 H new ATOM 0 HZ3 TRP A 8 -1.241 -0.446 -2.237 1.00 1.00 H new ATOM 0 HH2 TRP A 8 -2.982 -0.671 -3.997 1.00 1.00 H new ATOM 121 N GLU A 9 -1.674 -3.667 4.353 1.00 1.00 N ATOM 122 CA GLU A 9 -0.780 -3.765 5.497 1.00 1.00 C ATOM 123 C GLU A 9 0.298 -2.676 5.476 1.00 1.00 C ATOM 124 O GLU A 9 1.332 -2.821 6.121 1.00 1.00 O ATOM 125 CB GLU A 9 -0.184 -5.182 5.515 1.00 1.00 C ATOM 126 CG GLU A 9 -1.153 -6.249 6.040 1.00 1.00 C ATOM 127 CD GLU A 9 -0.726 -7.643 5.572 1.00 1.00 C ATOM 128 OE1 GLU A 9 0.325 -8.161 6.015 1.00 1.00 O ATOM 129 OE2 GLU A 9 -1.448 -8.241 4.740 1.00 1.00 O ATOM 0 H GLU A 9 -1.292 -4.117 3.521 1.00 1.00 H new ATOM 0 HA GLU A 9 -1.337 -3.597 6.418 1.00 1.00 H new ATOM 0 HB2 GLU A 9 0.126 -5.450 4.505 1.00 1.00 H new ATOM 0 HB3 GLU A 9 0.713 -5.182 6.134 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -1.181 -6.218 7.129 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -2.163 -6.035 5.689 1.00 1.00 H new ATOM 136 N LYS A 10 0.041 -1.575 4.759 1.00 1.00 N ATOM 137 CA LYS A 10 0.907 -0.402 4.525 1.00 1.00 C ATOM 138 C LYS A 10 2.390 -0.681 4.803 1.00 1.00 C ATOM 139 O LYS A 10 2.849 -0.466 5.928 1.00 1.00 O ATOM 140 CB LYS A 10 0.469 0.803 5.374 1.00 1.00 C ATOM 141 CG LYS A 10 -0.861 1.455 4.961 1.00 1.00 C ATOM 142 CD LYS A 10 -0.839 2.932 5.384 1.00 1.00 C ATOM 143 CE LYS A 10 -2.197 3.472 5.794 1.00 1.00 C ATOM 144 NZ LYS A 10 -2.050 4.684 6.626 1.00 1.00 N ATOM 0 H LYS A 10 -0.855 -1.468 4.284 1.00 1.00 H new ATOM 0 HA LYS A 10 0.794 -0.173 3.465 1.00 1.00 H new ATOM 0 HB2 LYS A 10 0.390 0.484 6.413 1.00 1.00 H new ATOM 0 HB3 LYS A 10 1.253 1.559 5.332 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -1.003 1.373 3.883 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -1.697 0.939 5.433 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -0.145 3.052 6.216 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -0.454 3.531 4.559 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -2.784 3.704 4.906 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -2.745 2.709 6.348 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -2.991 5.037 6.895 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -1.508 4.453 7.483 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -1.547 5.417 6.086 1.00 1.00 H new ATOM 158 N ARG A 11 3.140 -1.177 3.817 1.00 1.00 N ATOM 159 CA ARG A 11 4.462 -1.756 4.053 1.00 1.00 C ATOM 160 C ARG A 11 5.513 -1.051 3.217 1.00 1.00 C ATOM 161 O ARG A 11 5.151 -0.172 2.448 1.00 1.00 O ATOM 162 CB ARG A 11 4.411 -3.255 3.759 1.00 1.00 C ATOM 163 CG ARG A 11 5.404 -3.989 4.683 1.00 1.00 C ATOM 164 CD ARG A 11 6.172 -5.115 4.001 1.00 1.00 C ATOM 165 NE ARG A 11 5.297 -6.258 3.752 1.00 1.00 N ATOM 166 CZ ARG A 11 5.636 -7.409 3.182 1.00 1.00 C ATOM 167 NH1 ARG A 11 6.868 -7.586 2.720 1.00 1.00 N ATOM 168 NH2 ARG A 11 4.738 -8.382 3.085 1.00 1.00 N ATOM 0 H ARG A 11 2.850 -1.188 2.839 1.00 1.00 H new ATOM 0 HA ARG A 11 4.744 -1.618 5.097 1.00 1.00 H new ATOM 0 HB2 ARG A 11 3.401 -3.634 3.917 1.00 1.00 H new ATOM 0 HB3 ARG A 11 4.662 -3.441 2.715 1.00 1.00 H new ATOM 0 HG2 ARG A 11 6.117 -3.266 5.080 1.00 1.00 H new ATOM 0 HG3 ARG A 11 4.858 -4.399 5.533 1.00 1.00 H new ATOM 0 HD2 ARG A 11 6.590 -4.759 3.060 1.00 1.00 H new ATOM 0 HD3 ARG A 11 7.010 -5.422 4.627 1.00 1.00 H new ATOM 0 HE ARG A 11 4.325 -6.162 4.046 1.00 1.00 H new ATOM 0 HH11 ARG A 11 7.556 -6.838 2.802 1.00 1.00 H new ATOM 0 HH12 ARG A 11 7.126 -8.470 2.283 1.00 1.00 H new ATOM 0 HH21 ARG A 11 3.795 -8.243 3.447 1.00 1.00 H new ATOM 0 HH22 ARG A 11 4.992 -9.268 2.648 1.00 1.00 H new ATOM 182 N MET A 12 6.795 -1.408 3.348 1.00 1.00 N ATOM 183 CA MET A 12 7.866 -0.715 2.641 1.00 1.00 C ATOM 184 C MET A 12 8.493 -1.592 1.563 1.00 1.00 C ATOM 185 O MET A 12 8.579 -2.812 1.716 1.00 1.00 O ATOM 186 CB MET A 12 8.910 -0.148 3.614 1.00 1.00 C ATOM 187 CG MET A 12 8.274 0.755 4.682 1.00 1.00 C ATOM 188 SD MET A 12 9.459 1.614 5.747 1.00 1.00 S ATOM 189 CE MET A 12 8.316 2.384 6.922 1.00 1.00 C ATOM 0 H MET A 12 7.112 -2.176 3.940 1.00 1.00 H new ATOM 0 HA MET A 12 7.420 0.136 2.127 1.00 1.00 H new ATOM 0 HB2 MET A 12 9.435 -0.970 4.101 1.00 1.00 H new ATOM 0 HB3 MET A 12 9.654 0.420 3.056 1.00 1.00 H new ATOM 0 HG2 MET A 12 7.648 1.496 4.186 1.00 1.00 H new ATOM 0 HG3 MET A 12 7.617 0.149 5.306 1.00 1.00 H new ATOM 0 HE1 MET A 12 8.881 2.958 7.656 1.00 1.00 H new ATOM 0 HE2 MET A 12 7.637 3.048 6.387 1.00 1.00 H new ATOM 0 HE3 MET A 12 7.741 1.610 7.431 1.00 1.00 H new ATOM 199 N SER A 13 8.932 -0.956 0.477 1.00 1.00 N ATOM 200 CA SER A 13 9.674 -1.544 -0.635 1.00 1.00 C ATOM 201 C SER A 13 11.153 -1.211 -0.464 1.00 1.00 C ATOM 202 O SER A 13 11.514 -0.341 0.339 1.00 1.00 O ATOM 203 CB SER A 13 9.160 -0.936 -1.949 1.00 1.00 C ATOM 204 OG SER A 13 9.797 -1.489 -3.080 1.00 1.00 O ATOM 0 H SER A 13 8.769 0.042 0.343 1.00 1.00 H new ATOM 0 HA SER A 13 9.539 -2.625 -0.654 1.00 1.00 H new ATOM 0 HB2 SER A 13 8.085 -1.097 -2.025 1.00 1.00 H new ATOM 0 HB3 SER A 13 9.320 0.142 -1.935 1.00 1.00 H new ATOM 0 HG SER A 13 9.439 -1.075 -3.893 1.00 1.00 H new ATOM 210 N ARG A 14 12.024 -1.817 -1.277 1.00 1.00 N ATOM 211 CA ARG A 14 13.353 -1.255 -1.473 1.00 1.00 C ATOM 212 C ARG A 14 13.264 0.101 -2.166 1.00 1.00 C ATOM 213 O ARG A 14 14.105 0.946 -1.858 1.00 1.00 O ATOM 214 CB ARG A 14 14.282 -2.216 -2.246 1.00 1.00 C ATOM 215 CG ARG A 14 15.376 -2.794 -1.339 1.00 1.00 C ATOM 216 CD ARG A 14 16.390 -1.712 -0.916 1.00 1.00 C ATOM 217 NE ARG A 14 16.699 -1.790 0.516 1.00 1.00 N ATOM 218 CZ ARG A 14 17.553 -2.618 1.125 1.00 1.00 C ATOM 219 NH1 ARG A 14 18.377 -3.401 0.441 1.00 1.00 N ATOM 220 NH2 ARG A 14 17.554 -2.632 2.446 1.00 1.00 N ATOM 0 H ARG A 14 11.835 -2.675 -1.796 1.00 1.00 H new ATOM 0 HA ARG A 14 13.797 -1.112 -0.488 1.00 1.00 H new ATOM 0 HB2 ARG A 14 13.693 -3.029 -2.671 1.00 1.00 H new ATOM 0 HB3 ARG A 14 14.742 -1.686 -3.080 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.920 -3.233 -0.452 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.896 -3.597 -1.861 1.00 1.00 H new ATOM 0 HD2 ARG A 14 17.307 -1.827 -1.493 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.989 -0.726 -1.149 1.00 1.00 H new ATOM 0 HE ARG A 14 16.203 -1.134 1.119 1.00 1.00 H new ATOM 0 HH11 ARG A 14 18.370 -3.382 -0.579 1.00 1.00 H new ATOM 0 HH12 ARG A 14 19.018 -4.022 0.935 1.00 1.00 H new ATOM 0 HH21 ARG A 14 16.918 -2.025 2.963 1.00 1.00 H new ATOM 0 HH22 ARG A 14 18.191 -3.250 2.949 1.00 1.00 H new ATOM 234 N SER A 15 12.307 0.331 -3.077 1.00 1.00 N ATOM 235 CA SER A 15 12.254 1.512 -3.928 1.00 1.00 C ATOM 236 C SER A 15 12.228 2.790 -3.087 1.00 1.00 C ATOM 237 O SER A 15 11.187 3.102 -2.502 1.00 1.00 O ATOM 238 CB SER A 15 11.072 1.443 -4.907 1.00 1.00 C ATOM 239 OG SER A 15 9.819 1.400 -4.242 1.00 1.00 O ATOM 0 H SER A 15 11.536 -0.317 -3.240 1.00 1.00 H new ATOM 0 HA SER A 15 13.163 1.537 -4.530 1.00 1.00 H new ATOM 0 HB2 SER A 15 11.100 2.310 -5.567 1.00 1.00 H new ATOM 0 HB3 SER A 15 11.176 0.559 -5.536 1.00 1.00 H new ATOM 0 HG SER A 15 9.858 1.955 -3.435 1.00 1.00 H new ATOM 245 N SER A 16 13.365 3.481 -2.979 1.00 1.00 N ATOM 246 CA SER A 16 13.616 4.614 -2.092 1.00 1.00 C ATOM 247 C SER A 16 13.062 4.404 -0.667 1.00 1.00 C ATOM 248 O SER A 16 12.645 5.364 -0.019 1.00 1.00 O ATOM 249 CB SER A 16 13.123 5.900 -2.775 1.00 1.00 C ATOM 250 OG SER A 16 13.896 7.022 -2.382 1.00 1.00 O ATOM 0 H SER A 16 14.183 3.249 -3.543 1.00 1.00 H new ATOM 0 HA SER A 16 14.690 4.709 -1.930 1.00 1.00 H new ATOM 0 HB2 SER A 16 13.174 5.782 -3.857 1.00 1.00 H new ATOM 0 HB3 SER A 16 12.077 6.070 -2.522 1.00 1.00 H new ATOM 0 HG SER A 16 13.560 7.825 -2.833 1.00 1.00 H new ATOM 256 N GLY A 17 13.005 3.157 -0.182 1.00 1.00 N ATOM 257 CA GLY A 17 12.451 2.803 1.123 1.00 1.00 C ATOM 258 C GLY A 17 10.985 3.182 1.330 1.00 1.00 C ATOM 259 O GLY A 17 10.529 3.214 2.476 1.00 1.00 O ATOM 0 H GLY A 17 13.352 2.350 -0.701 1.00 1.00 H new ATOM 0 HA2 GLY A 17 12.555 1.727 1.265 1.00 1.00 H new ATOM 0 HA3 GLY A 17 13.048 3.286 1.897 1.00 1.00 H new ATOM 263 N ARG A 18 10.255 3.514 0.263 1.00 1.00 N ATOM 264 CA ARG A 18 8.881 3.997 0.333 1.00 1.00 C ATOM 265 C ARG A 18 7.997 3.003 1.010 1.00 1.00 C ATOM 266 O ARG A 18 8.182 1.797 0.857 1.00 1.00 O ATOM 267 CB ARG A 18 8.314 4.145 -1.072 1.00 1.00 C ATOM 268 CG ARG A 18 8.851 5.357 -1.837 1.00 1.00 C ATOM 269 CD ARG A 18 8.174 5.399 -3.208 1.00 1.00 C ATOM 270 NE ARG A 18 8.928 6.203 -4.169 1.00 1.00 N ATOM 271 CZ ARG A 18 8.733 6.202 -5.487 1.00 1.00 C ATOM 272 NH1 ARG A 18 7.626 5.708 -6.031 1.00 1.00 N ATOM 273 NH2 ARG A 18 9.670 6.686 -6.282 1.00 1.00 N ATOM 0 H ARG A 18 10.612 3.452 -0.690 1.00 1.00 H new ATOM 0 HA ARG A 18 8.905 4.942 0.876 1.00 1.00 H new ATOM 0 HB2 ARG A 18 8.538 3.242 -1.640 1.00 1.00 H new ATOM 0 HB3 ARG A 18 7.228 4.221 -1.008 1.00 1.00 H new ATOM 0 HG2 ARG A 18 8.648 6.275 -1.285 1.00 1.00 H new ATOM 0 HG3 ARG A 18 9.933 5.286 -1.950 1.00 1.00 H new ATOM 0 HD2 ARG A 18 8.067 4.384 -3.590 1.00 1.00 H new ATOM 0 HD3 ARG A 18 7.169 5.808 -3.103 1.00 1.00 H new ATOM 0 HE ARG A 18 9.660 6.812 -3.802 1.00 1.00 H new ATOM 0 HH11 ARG A 18 6.897 5.315 -5.436 1.00 1.00 H new ATOM 0 HH12 ARG A 18 7.506 5.721 -7.044 1.00 1.00 H new ATOM 0 HH21 ARG A 18 10.534 7.056 -5.886 1.00 1.00 H new ATOM 0 HH22 ARG A 18 9.530 6.689 -7.292 1.00 1.00 H new ATOM 287 N VAL A 19 6.946 3.547 1.594 1.00 1.00 N ATOM 288 CA VAL A 19 5.866 2.808 2.181 1.00 1.00 C ATOM 289 C VAL A 19 4.799 2.648 1.100 1.00 1.00 C ATOM 290 O VAL A 19 3.669 3.095 1.244 1.00 1.00 O ATOM 291 CB VAL A 19 5.491 3.451 3.529 1.00 1.00 C ATOM 292 CG1 VAL A 19 4.806 4.820 3.477 1.00 1.00 C ATOM 293 CG2 VAL A 19 4.648 2.494 4.393 1.00 1.00 C ATOM 0 H VAL A 19 6.825 4.557 1.671 1.00 1.00 H new ATOM 0 HA VAL A 19 6.099 1.786 2.479 1.00 1.00 H new ATOM 0 HB VAL A 19 6.465 3.639 3.981 1.00 1.00 H new ATOM 0 HG11 VAL A 19 4.596 5.160 4.491 1.00 1.00 H new ATOM 0 HG12 VAL A 19 5.462 5.536 2.982 1.00 1.00 H new ATOM 0 HG13 VAL A 19 3.872 4.739 2.921 1.00 1.00 H new ATOM 0 HG21 VAL A 19 4.401 2.979 5.337 1.00 1.00 H new ATOM 0 HG22 VAL A 19 3.730 2.240 3.864 1.00 1.00 H new ATOM 0 HG23 VAL A 19 5.217 1.585 4.590 1.00 1.00 H new ATOM 303 N TYR A 20 5.185 2.041 -0.030 1.00 1.00 N ATOM 304 CA TYR A 20 4.227 1.591 -1.028 1.00 1.00 C ATOM 305 C TYR A 20 3.226 0.676 -0.319 1.00 1.00 C ATOM 306 O TYR A 20 3.533 -0.409 0.178 1.00 1.00 O ATOM 307 CB TYR A 20 4.907 0.961 -2.277 1.00 1.00 C ATOM 308 CG TYR A 20 5.430 -0.467 -2.186 1.00 1.00 C ATOM 309 CD1 TYR A 20 5.897 -0.958 -0.964 1.00 1.00 C ATOM 310 CD2 TYR A 20 5.390 -1.333 -3.293 1.00 1.00 C ATOM 311 CE1 TYR A 20 6.166 -2.320 -0.781 1.00 1.00 C ATOM 312 CE2 TYR A 20 5.702 -2.698 -3.137 1.00 1.00 C ATOM 313 CZ TYR A 20 6.091 -3.197 -1.876 1.00 1.00 C ATOM 314 OH TYR A 20 6.354 -4.515 -1.684 1.00 1.00 O ATOM 0 H TYR A 20 6.159 1.853 -0.269 1.00 1.00 H new ATOM 0 HA TYR A 20 3.687 2.438 -1.451 1.00 1.00 H new ATOM 0 HB2 TYR A 20 4.190 0.998 -3.097 1.00 1.00 H new ATOM 0 HB3 TYR A 20 5.744 1.602 -2.556 1.00 1.00 H new ATOM 0 HD1 TYR A 20 6.054 -0.273 -0.144 1.00 1.00 H new ATOM 0 HD2 TYR A 20 5.119 -0.951 -4.266 1.00 1.00 H new ATOM 0 HE1 TYR A 20 6.430 -2.694 0.197 1.00 1.00 H new ATOM 0 HE2 TYR A 20 5.643 -3.364 -3.985 1.00 1.00 H new ATOM 0 HH TYR A 20 6.260 -4.994 -2.534 1.00 1.00 H new ATOM 324 N TYR A 21 2.004 1.143 -0.157 1.00 1.00 N ATOM 325 CA TYR A 21 1.029 0.339 0.550 1.00 1.00 C ATOM 326 C TYR A 21 0.843 -0.926 -0.270 1.00 1.00 C ATOM 327 O TYR A 21 0.988 -0.862 -1.483 1.00 1.00 O ATOM 328 CB TYR A 21 -0.235 1.157 0.753 1.00 1.00 C ATOM 329 CG TYR A 21 0.114 2.569 1.145 1.00 1.00 C ATOM 330 CD1 TYR A 21 0.750 2.795 2.362 1.00 1.00 C ATOM 331 CD2 TYR A 21 0.075 3.607 0.204 1.00 1.00 C ATOM 332 CE1 TYR A 21 1.202 4.067 2.686 1.00 1.00 C ATOM 333 CE2 TYR A 21 0.543 4.895 0.525 1.00 1.00 C ATOM 334 CZ TYR A 21 1.096 5.143 1.792 1.00 1.00 C ATOM 335 OH TYR A 21 1.559 6.378 2.138 1.00 1.00 O ATOM 0 H TYR A 21 1.670 2.046 -0.493 1.00 1.00 H new ATOM 0 HA TYR A 21 1.344 0.047 1.552 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -0.824 1.162 -0.164 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -0.852 0.700 1.526 1.00 1.00 H new ATOM 0 HD1 TYR A 21 0.892 1.979 3.056 1.00 1.00 H new ATOM 0 HD2 TYR A 21 -0.320 3.416 -0.783 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.649 4.233 3.655 1.00 1.00 H new ATOM 0 HE2 TYR A 21 0.477 5.691 -0.202 1.00 1.00 H new ATOM 0 HH TYR A 21 1.406 7.004 1.399 1.00 1.00 H new ATOM 345 N PHE A 22 0.568 -2.062 0.361 1.00 1.00 N ATOM 346 CA PHE A 22 0.428 -3.342 -0.311 1.00 1.00 C ATOM 347 C PHE A 22 -0.855 -3.962 0.225 1.00 1.00 C ATOM 348 O PHE A 22 -1.077 -3.903 1.434 1.00 1.00 O ATOM 349 CB PHE A 22 1.688 -4.186 -0.052 1.00 1.00 C ATOM 350 CG PHE A 22 1.498 -5.680 -0.209 1.00 1.00 C ATOM 351 CD1 PHE A 22 1.670 -6.290 -1.465 1.00 1.00 C ATOM 352 CD2 PHE A 22 1.158 -6.466 0.910 1.00 1.00 C ATOM 353 CE1 PHE A 22 1.508 -7.681 -1.597 1.00 1.00 C ATOM 354 CE2 PHE A 22 0.985 -7.854 0.775 1.00 1.00 C ATOM 355 CZ PHE A 22 1.153 -8.462 -0.483 1.00 1.00 C ATOM 0 H PHE A 22 0.434 -2.117 1.371 1.00 1.00 H new ATOM 0 HA PHE A 22 0.348 -3.260 -1.395 1.00 1.00 H new ATOM 0 HB2 PHE A 22 2.472 -3.860 -0.735 1.00 1.00 H new ATOM 0 HB3 PHE A 22 2.042 -3.984 0.959 1.00 1.00 H new ATOM 0 HD1 PHE A 22 1.926 -5.691 -2.327 1.00 1.00 H new ATOM 0 HD2 PHE A 22 1.030 -6.000 1.876 1.00 1.00 H new ATOM 0 HE1 PHE A 22 1.657 -8.151 -2.558 1.00 1.00 H new ATOM 0 HE2 PHE A 22 0.724 -8.453 1.635 1.00 1.00 H new ATOM 0 HZ PHE A 22 1.009 -9.527 -0.593 1.00 1.00 H new ATOM 365 N ASN A 23 -1.702 -4.452 -0.681 1.00 1.00 N ATOM 366 CA ASN A 23 -2.940 -5.183 -0.433 1.00 1.00 C ATOM 367 C ASN A 23 -2.631 -6.661 -0.348 1.00 1.00 C ATOM 368 O ASN A 23 -1.783 -7.172 -1.076 1.00 1.00 O ATOM 369 CB ASN A 23 -3.879 -5.042 -1.638 1.00 1.00 C ATOM 370 CG ASN A 23 -5.348 -5.388 -1.414 1.00 1.00 C ATOM 371 OD1 ASN A 23 -5.729 -6.123 -0.513 1.00 1.00 O ATOM 372 ND2 ASN A 23 -6.213 -4.912 -2.294 1.00 1.00 N ATOM 0 H ASN A 23 -1.526 -4.339 -1.679 1.00 1.00 H new ATOM 0 HA ASN A 23 -3.388 -4.792 0.481 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -3.823 -4.013 -1.992 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -3.500 -5.676 -2.439 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -7.200 -5.157 -2.223 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -5.893 -4.299 -3.044 1.00 1.00 H new ATOM 379 N HIS A 24 -3.458 -7.376 0.388 1.00 1.00 N ATOM 380 CA HIS A 24 -3.522 -8.814 0.343 1.00 1.00 C ATOM 381 C HIS A 24 -4.197 -9.311 -0.944 1.00 1.00 C ATOM 382 O HIS A 24 -3.556 -9.966 -1.767 1.00 1.00 O ATOM 383 CB HIS A 24 -4.150 -9.331 1.647 1.00 1.00 C ATOM 384 CG HIS A 24 -5.593 -8.975 1.985 1.00 1.00 C ATOM 385 ND1 HIS A 24 -6.371 -7.925 1.534 1.00 1.00 N ATOM 386 CD2 HIS A 24 -6.355 -9.637 2.906 1.00 1.00 C ATOM 387 CE1 HIS A 24 -7.568 -8.002 2.144 1.00 1.00 C ATOM 388 NE2 HIS A 24 -7.609 -9.039 2.986 1.00 1.00 N ATOM 0 H HIS A 24 -4.116 -6.960 1.047 1.00 1.00 H new ATOM 0 HA HIS A 24 -2.519 -9.237 0.291 1.00 1.00 H new ATOM 0 HB2 HIS A 24 -4.078 -10.419 1.634 1.00 1.00 H new ATOM 0 HB3 HIS A 24 -3.527 -8.980 2.470 1.00 1.00 H new ATOM 0 HD1 HIS A 24 -6.087 -7.216 0.858 1.00 1.00 H new ATOM 0 HD2 HIS A 24 -6.034 -10.492 3.483 1.00 1.00 H new ATOM 0 HE1 HIS A 24 -8.386 -7.317 1.976 1.00 1.00 H new ATOM 396 N ILE A 25 -5.476 -8.991 -1.135 1.00 1.00 N ATOM 397 CA ILE A 25 -6.414 -9.628 -2.061 1.00 1.00 C ATOM 398 C ILE A 25 -6.055 -9.426 -3.524 1.00 1.00 C ATOM 399 O ILE A 25 -6.484 -10.207 -4.375 1.00 1.00 O ATOM 400 CB ILE A 25 -7.843 -9.161 -1.690 1.00 1.00 C ATOM 401 CG1 ILE A 25 -8.236 -10.010 -0.466 1.00 1.00 C ATOM 402 CG2 ILE A 25 -8.908 -9.301 -2.788 1.00 1.00 C ATOM 403 CD1 ILE A 25 -9.499 -9.537 0.246 1.00 1.00 C ATOM 0 H ILE A 25 -5.914 -8.231 -0.614 1.00 1.00 H new ATOM 0 HA ILE A 25 -6.357 -10.711 -1.948 1.00 1.00 H new ATOM 0 HB ILE A 25 -7.814 -8.087 -1.508 1.00 1.00 H new ATOM 0 HG12 ILE A 25 -8.378 -11.043 -0.785 1.00 1.00 H new ATOM 0 HG13 ILE A 25 -7.409 -10.007 0.245 1.00 1.00 H new ATOM 0 HG21 ILE A 25 -9.867 -8.943 -2.413 1.00 1.00 H new ATOM 0 HG22 ILE A 25 -8.615 -8.711 -3.656 1.00 1.00 H new ATOM 0 HG23 ILE A 25 -8.999 -10.349 -3.075 1.00 1.00 H new ATOM 0 HD11 ILE A 25 -9.704 -10.189 1.095 1.00 1.00 H new ATOM 0 HD12 ILE A 25 -9.357 -8.516 0.599 1.00 1.00 H new ATOM 0 HD13 ILE A 25 -10.340 -9.568 -0.446 1.00 1.00 H new ATOM 415 N THR A 26 -5.247 -8.422 -3.838 1.00 1.00 N ATOM 416 CA THR A 26 -4.845 -8.139 -5.207 1.00 1.00 C ATOM 417 C THR A 26 -3.330 -8.200 -5.377 1.00 1.00 C ATOM 418 O THR A 26 -2.840 -8.077 -6.500 1.00 1.00 O ATOM 419 CB THR A 26 -5.434 -6.790 -5.625 1.00 1.00 C ATOM 420 OG1 THR A 26 -5.013 -5.784 -4.728 1.00 1.00 O ATOM 421 CG2 THR A 26 -6.969 -6.816 -5.617 1.00 1.00 C ATOM 0 H THR A 26 -4.852 -7.781 -3.149 1.00 1.00 H new ATOM 0 HA THR A 26 -5.240 -8.909 -5.870 1.00 1.00 H new ATOM 0 HB THR A 26 -5.083 -6.584 -6.636 1.00 1.00 H new ATOM 0 HG1 THR A 26 -5.392 -4.923 -5.001 1.00 1.00 H new ATOM 0 HG21 THR A 26 -7.351 -5.841 -5.919 1.00 1.00 H new ATOM 0 HG22 THR A 26 -7.324 -7.576 -6.313 1.00 1.00 H new ATOM 0 HG23 THR A 26 -7.324 -7.049 -4.613 1.00 1.00 H new ATOM 429 N ASN A 27 -2.591 -8.376 -4.274 1.00 1.00 N ATOM 430 CA ASN A 27 -1.145 -8.194 -4.130 1.00 1.00 C ATOM 431 C ASN A 27 -0.577 -6.891 -4.728 1.00 1.00 C ATOM 432 O ASN A 27 0.643 -6.714 -4.755 1.00 1.00 O ATOM 433 CB ASN A 27 -0.384 -9.457 -4.555 1.00 1.00 C ATOM 434 CG ASN A 27 -0.265 -9.646 -6.063 1.00 1.00 C ATOM 435 OD1 ASN A 27 0.417 -8.900 -6.758 1.00 1.00 O ATOM 436 ND2 ASN A 27 -0.932 -10.638 -6.619 1.00 1.00 N ATOM 0 H ASN A 27 -3.021 -8.670 -3.397 1.00 1.00 H new ATOM 0 HA ASN A 27 -0.973 -8.051 -3.063 1.00 1.00 H new ATOM 0 HB2 ASN A 27 0.617 -9.424 -4.126 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -0.885 -10.327 -4.131 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -0.881 -10.785 -7.627 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -1.499 -11.258 -6.041 1.00 1.00 H new ATOM 443 N ALA A 28 -1.431 -5.970 -5.190 1.00 1.00 N ATOM 444 CA ALA A 28 -1.032 -4.695 -5.761 1.00 1.00 C ATOM 445 C ALA A 28 -0.413 -3.816 -4.678 1.00 1.00 C ATOM 446 O ALA A 28 -0.614 -4.050 -3.482 1.00 1.00 O ATOM 447 CB ALA A 28 -2.256 -4.014 -6.388 1.00 1.00 C ATOM 0 H ALA A 28 -2.442 -6.102 -5.173 1.00 1.00 H new ATOM 0 HA ALA A 28 -0.285 -4.854 -6.539 1.00 1.00 H new ATOM 0 HB1 ALA A 28 -1.960 -3.057 -6.817 1.00 1.00 H new ATOM 0 HB2 ALA A 28 -2.666 -4.652 -7.171 1.00 1.00 H new ATOM 0 HB3 ALA A 28 -3.013 -3.849 -5.621 1.00 1.00 H new ATOM 453 N SER A 29 0.298 -2.774 -5.103 1.00 1.00 N ATOM 454 CA SER A 29 0.876 -1.793 -4.202 1.00 1.00 C ATOM 455 C SER A 29 0.800 -0.391 -4.813 1.00 1.00 C ATOM 456 O SER A 29 0.702 -0.289 -6.040 1.00 1.00 O ATOM 457 CB SER A 29 2.302 -2.216 -3.814 1.00 1.00 C ATOM 458 OG SER A 29 3.023 -2.659 -4.957 1.00 1.00 O ATOM 0 H SER A 29 0.487 -2.590 -6.088 1.00 1.00 H new ATOM 0 HA SER A 29 0.298 -1.751 -3.279 1.00 1.00 H new ATOM 0 HB2 SER A 29 2.823 -1.377 -3.352 1.00 1.00 H new ATOM 0 HB3 SER A 29 2.261 -3.013 -3.072 1.00 1.00 H new ATOM 0 HG SER A 29 3.984 -2.641 -4.765 1.00 1.00 H new ATOM 464 N GLN A 30 0.822 0.680 -4.005 1.00 1.00 N ATOM 465 CA GLN A 30 0.307 1.994 -4.448 1.00 1.00 C ATOM 466 C GLN A 30 0.767 3.152 -3.542 1.00 1.00 C ATOM 467 O GLN A 30 1.530 2.933 -2.602 1.00 1.00 O ATOM 468 CB GLN A 30 -1.242 1.960 -4.529 1.00 1.00 C ATOM 469 CG GLN A 30 -1.818 1.364 -5.825 1.00 1.00 C ATOM 470 CD GLN A 30 -3.167 2.002 -6.157 1.00 1.00 C ATOM 471 OE1 GLN A 30 -4.234 1.527 -5.771 1.00 1.00 O ATOM 472 NE2 GLN A 30 -3.153 3.110 -6.879 1.00 1.00 N ATOM 0 H GLN A 30 1.185 0.668 -3.052 1.00 1.00 H new ATOM 0 HA GLN A 30 0.724 2.182 -5.438 1.00 1.00 H new ATOM 0 HB2 GLN A 30 -1.621 1.385 -3.684 1.00 1.00 H new ATOM 0 HB3 GLN A 30 -1.618 2.977 -4.417 1.00 1.00 H new ATOM 0 HG2 GLN A 30 -1.121 1.526 -6.647 1.00 1.00 H new ATOM 0 HG3 GLN A 30 -1.937 0.286 -5.715 1.00 1.00 H new ATOM 0 HE21 GLN A 30 -2.266 3.500 -7.197 1.00 1.00 H new ATOM 0 HE22 GLN A 30 -4.029 3.574 -7.118 1.00 1.00 H new ATOM 481 N TRP A 31 0.301 4.377 -3.851 1.00 1.00 N ATOM 482 CA TRP A 31 0.764 5.654 -3.306 1.00 1.00 C ATOM 483 C TRP A 31 -0.347 6.521 -2.673 1.00 1.00 C ATOM 484 O TRP A 31 -0.056 7.383 -1.842 1.00 1.00 O ATOM 485 CB TRP A 31 1.410 6.452 -4.445 1.00 1.00 C ATOM 486 CG TRP A 31 2.353 5.721 -5.356 1.00 1.00 C ATOM 487 CD1 TRP A 31 2.249 5.640 -6.703 1.00 1.00 C ATOM 488 CD2 TRP A 31 3.549 4.966 -5.007 1.00 1.00 C ATOM 489 NE1 TRP A 31 3.263 4.847 -7.200 1.00 1.00 N ATOM 490 CE2 TRP A 31 4.080 4.382 -6.194 1.00 1.00 C ATOM 491 CE3 TRP A 31 4.237 4.712 -3.806 1.00 1.00 C ATOM 492 CZ2 TRP A 31 5.203 3.540 -6.180 1.00 1.00 C ATOM 493 CZ3 TRP A 31 5.375 3.890 -3.783 1.00 1.00 C ATOM 494 CH2 TRP A 31 5.848 3.281 -4.959 1.00 1.00 C ATOM 0 H TRP A 31 -0.452 4.502 -4.527 1.00 1.00 H new ATOM 0 HA TRP A 31 1.463 5.416 -2.504 1.00 1.00 H new ATOM 0 HB2 TRP A 31 0.611 6.873 -5.056 1.00 1.00 H new ATOM 0 HB3 TRP A 31 1.950 7.290 -4.004 1.00 1.00 H new ATOM 0 HD1 TRP A 31 1.488 6.123 -7.298 1.00 1.00 H new ATOM 0 HE1 TRP A 31 3.391 4.632 -8.189 1.00 1.00 H new ATOM 0 HE3 TRP A 31 3.884 5.157 -2.887 1.00 1.00 H new ATOM 0 HZ2 TRP A 31 5.566 3.097 -7.096 1.00 1.00 H new ATOM 0 HZ3 TRP A 31 5.894 3.723 -2.850 1.00 1.00 H new ATOM 0 HH2 TRP A 31 6.701 2.619 -4.924 1.00 1.00 H new ATOM 505 N GLU A 32 -1.614 6.338 -3.051 1.00 1.00 N ATOM 506 CA GLU A 32 -2.780 6.753 -2.249 1.00 1.00 C ATOM 507 C GLU A 32 -2.791 5.904 -0.964 1.00 1.00 C ATOM 508 O GLU A 32 -2.096 4.898 -0.938 1.00 1.00 O ATOM 509 CB GLU A 32 -4.022 6.544 -3.131 1.00 1.00 C ATOM 510 CG GLU A 32 -5.390 6.749 -2.463 1.00 1.00 C ATOM 511 CD GLU A 32 -6.538 6.529 -3.455 1.00 1.00 C ATOM 512 OE1 GLU A 32 -6.412 6.949 -4.629 1.00 1.00 O ATOM 513 OE2 GLU A 32 -7.581 5.959 -3.076 1.00 1.00 O ATOM 0 H GLU A 32 -1.868 5.892 -3.933 1.00 1.00 H new ATOM 0 HA GLU A 32 -2.754 7.799 -1.943 1.00 1.00 H new ATOM 0 HB2 GLU A 32 -3.954 7.224 -3.980 1.00 1.00 H new ATOM 0 HB3 GLU A 32 -3.988 5.530 -3.531 1.00 1.00 H new ATOM 0 HG2 GLU A 32 -5.494 6.059 -1.625 1.00 1.00 H new ATOM 0 HG3 GLU A 32 -5.449 7.758 -2.054 1.00 1.00 H new ATOM 520 N ARG A 33 -3.566 6.213 0.082 1.00 1.00 N ATOM 521 CA ARG A 33 -3.597 5.406 1.314 1.00 1.00 C ATOM 522 C ARG A 33 -5.041 5.023 1.652 1.00 1.00 C ATOM 523 O ARG A 33 -5.924 5.848 1.413 1.00 1.00 O ATOM 524 CB ARG A 33 -2.897 6.157 2.457 1.00 1.00 C ATOM 525 CG ARG A 33 -3.604 7.464 2.853 1.00 1.00 C ATOM 526 CD ARG A 33 -2.900 8.122 4.035 1.00 1.00 C ATOM 527 NE ARG A 33 -3.659 9.285 4.515 1.00 1.00 N ATOM 528 CZ ARG A 33 -3.645 9.757 5.767 1.00 1.00 C ATOM 529 NH1 ARG A 33 -2.762 9.316 6.655 1.00 1.00 N ATOM 530 NH2 ARG A 33 -4.512 10.696 6.123 1.00 1.00 N ATOM 0 H ARG A 33 -4.186 7.023 0.102 1.00 1.00 H new ATOM 0 HA ARG A 33 -3.047 4.477 1.163 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.840 5.505 3.329 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.873 6.382 2.160 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -3.616 8.148 2.004 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.643 7.257 3.111 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -2.784 7.399 4.843 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -1.898 8.433 3.740 1.00 1.00 H new ATOM 0 HE ARG A 33 -4.245 9.773 3.838 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -2.080 8.606 6.387 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -2.766 9.687 7.605 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -5.184 11.054 5.444 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -4.507 11.060 7.076 1.00 1.00 H new ATOM 544 N PRO A 34 -5.321 3.814 2.175 1.00 1.00 N ATOM 545 CA PRO A 34 -6.699 3.372 2.313 1.00 1.00 C ATOM 546 C PRO A 34 -7.333 3.871 3.604 1.00 1.00 C ATOM 547 O PRO A 34 -7.057 3.319 4.676 1.00 1.00 O ATOM 548 CB PRO A 34 -6.657 1.857 2.239 1.00 1.00 C ATOM 549 CG PRO A 34 -5.232 1.433 2.556 1.00 1.00 C ATOM 550 CD PRO A 34 -4.399 2.724 2.517 1.00 1.00 C ATOM 0 HA PRO A 34 -7.327 3.783 1.522 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -7.357 1.417 2.950 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -6.950 1.512 1.248 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -5.173 0.958 3.535 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -4.867 0.709 1.828 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -3.925 2.907 3.481 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -3.601 2.647 1.779 1.00 1.00 H new ATOM 558 N SER A 35 -8.222 4.863 3.528 1.00 1.00 N ATOM 559 CA SER A 35 -9.194 5.095 4.593 1.00 1.00 C ATOM 560 C SER A 35 -10.110 3.874 4.754 1.00 1.00 C ATOM 561 O SER A 35 -10.556 3.594 5.870 1.00 1.00 O ATOM 562 CB SER A 35 -10.011 6.373 4.335 1.00 1.00 C ATOM 563 OG SER A 35 -10.102 6.733 2.967 1.00 1.00 O ATOM 0 H SER A 35 -8.288 5.513 2.745 1.00 1.00 H new ATOM 0 HA SER A 35 -8.650 5.241 5.526 1.00 1.00 H new ATOM 0 HB2 SER A 35 -11.017 6.235 4.731 1.00 1.00 H new ATOM 0 HB3 SER A 35 -9.561 7.197 4.888 1.00 1.00 H new ATOM 0 HG SER A 35 -10.635 7.551 2.879 1.00 1.00 H new ATOM 569 N GLY A 36 -10.330 3.105 3.686 1.00 1.00 N ATOM 570 CA GLY A 36 -11.240 1.988 3.637 1.00 1.00 C ATOM 571 C GLY A 36 -12.310 2.376 2.647 1.00 1.00 C ATOM 572 O GLY A 36 -12.351 1.790 1.550 1.00 1.00 O ATOM 573 OXT GLY A 36 -13.067 3.319 2.966 1.00 1.00 O ATOM 0 H GLY A 36 -9.851 3.261 2.799 1.00 1.00 H new ATOM 0 HA2 GLY A 36 -10.727 1.079 3.323 1.00 1.00 H new ATOM 0 HA3 GLY A 36 -11.669 1.789 4.619 1.00 1.00 H new