USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 337 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 35 LYS NZ :NH3+ 147:sc= 1.19 (180deg=-0.318) USER MOD Set 1.2: B 117 TYR OH : rot 180:sc= 1.04 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HE2:sc= -10.2! C(o=-10!,f=-4.3!) USER MOD Single : A 24 ASN : amide:sc= -1.13 K(o=-1.1,f=-11!) USER MOD Single : A 32 HIS : no HE2:sc= -7.35! C(o=-7.3!,f=-9!) USER MOD Single : A 33 ASN : amide:sc= 2.31 K(o=2.3,f=-0.68) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -61:sc= 0.462 USER MOD Single : A 37 THR OG1 : rot 163:sc= 0.709 USER MOD Single : A 38 THR OG1 : rot -162:sc= -1.22! USER MOD Single : A 45 LYS NZ :NH3+ -178:sc= 1.25 (180deg=1.19) USER MOD Single : B 112 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 13 -10.575 -5.444 -1.644 1.00 15.00 N ATOM 22 CA LEU A 13 -9.769 -4.308 -2.064 1.00 15.00 C ATOM 23 C LEU A 13 -9.930 -4.014 -3.541 1.00 15.00 C ATOM 24 O LEU A 13 -10.181 -4.911 -4.350 1.00 15.00 O ATOM 25 CB LEU A 13 -8.287 -4.560 -1.787 1.00 15.00 C ATOM 26 CG LEU A 13 -7.855 -4.438 -0.331 1.00 15.00 C ATOM 27 CD1 LEU A 13 -6.381 -4.776 -0.191 1.00 15.00 C ATOM 28 CD2 LEU A 13 -8.135 -3.038 0.198 1.00 15.00 C ATOM 0 HA LEU A 13 -10.121 -3.452 -1.488 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -8.036 -5.561 -2.138 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -7.701 -3.858 -2.380 1.00 15.00 H new ATOM 0 HG LEU A 13 -8.433 -5.147 0.262 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -6.085 -4.685 0.854 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -6.208 -5.798 -0.530 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -5.791 -4.088 -0.797 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -7.819 -2.973 1.239 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -7.584 -2.308 -0.395 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -9.203 -2.830 0.129 1.00 15.00 H new ATOM 40 N PRO A 14 -9.799 -2.736 -3.900 1.00 15.00 N ATOM 41 CA PRO A 14 -9.521 -2.306 -5.258 1.00 15.00 C ATOM 42 C PRO A 14 -8.376 -3.023 -5.897 1.00 15.00 C ATOM 43 O PRO A 14 -7.424 -3.475 -5.260 1.00 15.00 O ATOM 44 CB PRO A 14 -9.166 -0.868 -5.091 1.00 15.00 C ATOM 45 CG PRO A 14 -10.113 -0.456 -4.082 1.00 15.00 C ATOM 46 CD PRO A 14 -10.015 -1.548 -3.041 1.00 15.00 C ATOM 0 HA PRO A 14 -10.373 -2.504 -5.908 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -8.134 -0.735 -4.765 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -9.283 -0.306 -6.018 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -9.858 0.519 -3.666 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -11.122 -0.376 -4.487 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -9.190 -1.384 -2.348 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.922 -1.631 -2.443 1.00 15.00 H new ATOM 54 N LYS A 15 -8.515 -3.089 -7.171 1.00 15.00 N ATOM 55 CA LYS A 15 -7.630 -3.880 -8.018 1.00 15.00 C ATOM 56 C LYS A 15 -6.186 -3.416 -7.870 1.00 15.00 C ATOM 57 O LYS A 15 -5.881 -2.250 -8.081 1.00 15.00 O ATOM 58 CB LYS A 15 -8.060 -3.796 -9.487 1.00 15.00 C ATOM 59 CG LYS A 15 -7.107 -4.506 -10.439 1.00 15.00 C ATOM 60 CD LYS A 15 -6.883 -5.957 -10.035 1.00 15.00 C ATOM 61 CE LYS A 15 -5.727 -6.577 -10.800 1.00 15.00 C ATOM 62 NZ LYS A 15 -5.406 -7.943 -10.306 1.00 15.00 N1+ ATOM 0 H LYS A 15 -9.248 -2.598 -7.683 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.699 -4.919 -7.695 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -9.055 -4.229 -9.592 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -8.136 -2.748 -9.776 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -7.509 -4.468 -11.451 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -6.152 -3.981 -10.456 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -6.683 -6.011 -8.965 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -7.791 -6.531 -10.219 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -5.976 -6.623 -11.860 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -4.847 -5.941 -10.707 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -4.612 -8.332 -10.853 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -5.144 -7.896 -9.301 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -6.238 -8.557 -10.418 1.00 15.00 H new ATOM 76 N GLY A 16 -5.309 -4.338 -7.485 1.00 15.00 N ATOM 77 CA GLY A 16 -3.895 -4.031 -7.378 1.00 15.00 C ATOM 78 C GLY A 16 -3.538 -3.371 -6.064 1.00 15.00 C ATOM 79 O GLY A 16 -2.413 -2.904 -5.894 1.00 15.00 O ATOM 0 H GLY A 16 -5.555 -5.298 -7.244 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -3.319 -4.950 -7.487 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.607 -3.375 -8.199 1.00 15.00 H new ATOM 83 N TRP A 17 -4.484 -3.323 -5.137 1.00 15.00 N ATOM 84 CA TRP A 17 -4.213 -2.775 -3.817 1.00 15.00 C ATOM 85 C TRP A 17 -3.731 -3.858 -2.874 1.00 15.00 C ATOM 86 O TRP A 17 -4.228 -4.986 -2.885 1.00 15.00 O ATOM 87 CB TRP A 17 -5.437 -2.063 -3.239 1.00 15.00 C ATOM 88 CG TRP A 17 -5.593 -0.672 -3.779 1.00 15.00 C ATOM 89 CD1 TRP A 17 -6.015 -0.310 -5.028 1.00 15.00 C ATOM 90 CD2 TRP A 17 -5.298 0.549 -3.086 1.00 15.00 C ATOM 91 NE1 TRP A 17 -6.011 1.057 -5.146 1.00 15.00 N ATOM 92 CE2 TRP A 17 -5.573 1.607 -3.969 1.00 15.00 C ATOM 93 CE3 TRP A 17 -4.830 0.847 -1.800 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -5.396 2.943 -3.610 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -4.655 2.171 -1.446 1.00 15.00 C ATOM 96 CH2 TRP A 17 -4.939 3.204 -2.348 1.00 15.00 C ATOM 0 H TRP A 17 -5.439 -3.654 -5.273 1.00 15.00 H new ATOM 0 HA TRP A 17 -3.422 -2.034 -3.927 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -6.332 -2.641 -3.467 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -5.352 -2.022 -2.153 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -6.308 -0.998 -5.807 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -6.289 1.580 -5.976 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -4.610 0.056 -1.098 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -5.612 3.742 -4.303 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -4.293 2.413 -0.458 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -4.794 4.229 -2.040 1.00 15.00 H new ATOM 107 N GLU A 18 -2.762 -3.497 -2.058 1.00 15.00 N ATOM 108 CA GLU A 18 -2.129 -4.428 -1.149 1.00 15.00 C ATOM 109 C GLU A 18 -2.101 -3.864 0.246 1.00 15.00 C ATOM 110 O GLU A 18 -2.017 -2.662 0.444 1.00 15.00 O ATOM 111 CB GLU A 18 -0.706 -4.701 -1.594 1.00 15.00 C ATOM 112 CG GLU A 18 -0.404 -6.155 -1.907 1.00 15.00 C ATOM 113 CD GLU A 18 -0.024 -6.954 -0.676 1.00 15.00 C ATOM 114 OE1 GLU A 18 -0.927 -7.296 0.113 1.00 15.00 O ATOM 115 OE2 GLU A 18 1.181 -7.239 -0.497 1.00 15.00 O1- ATOM 0 H GLU A 18 -2.391 -2.548 -2.007 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.704 -5.354 -1.155 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.496 -4.102 -2.480 1.00 15.00 H new ATOM 0 HB3 GLU A 18 -0.025 -4.363 -0.813 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -1.277 -6.610 -2.375 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.408 -6.205 -2.632 1.00 15.00 H new ATOM 122 N VAL A 19 -2.143 -4.756 1.185 1.00 15.00 N ATOM 123 CA VAL A 19 -2.028 -4.420 2.595 1.00 15.00 C ATOM 124 C VAL A 19 -0.997 -5.330 3.227 1.00 15.00 C ATOM 125 O VAL A 19 -1.320 -6.429 3.676 1.00 15.00 O ATOM 126 CB VAL A 19 -3.351 -4.576 3.377 1.00 15.00 C ATOM 127 CG1 VAL A 19 -3.209 -3.999 4.782 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.510 -3.927 2.639 1.00 15.00 C ATOM 0 H VAL A 19 -2.259 -5.754 1.006 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.742 -3.370 2.647 1.00 15.00 H new ATOM 0 HB VAL A 19 -3.570 -5.640 3.460 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -4.149 -4.116 5.320 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -2.418 -4.527 5.314 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -2.958 -2.940 4.717 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -5.426 -4.055 3.216 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -4.309 -2.864 2.509 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -4.628 -4.396 1.662 1.00 15.00 H new ATOM 138 N ARG A 20 0.246 -4.903 3.228 1.00 15.00 N ATOM 139 CA ARG A 20 1.303 -5.726 3.774 1.00 15.00 C ATOM 140 C ARG A 20 1.933 -5.034 4.967 1.00 15.00 C ATOM 141 O ARG A 20 2.020 -3.814 5.003 1.00 15.00 O ATOM 142 CB ARG A 20 2.355 -6.024 2.707 1.00 15.00 C ATOM 143 CG ARG A 20 3.203 -7.243 3.034 1.00 15.00 C ATOM 144 CD ARG A 20 4.281 -7.451 1.995 1.00 15.00 C ATOM 145 NE ARG A 20 3.721 -7.535 0.644 1.00 15.00 N ATOM 146 CZ ARG A 20 4.428 -7.537 -0.474 1.00 15.00 C ATOM 147 NH1 ARG A 20 5.760 -7.523 -0.446 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 3.780 -7.558 -1.626 1.00 15.00 N ATOM 0 H ARG A 20 0.548 -4.001 2.861 1.00 15.00 H new ATOM 0 HA ARG A 20 0.877 -6.673 4.104 1.00 15.00 H new ATOM 0 HB2 ARG A 20 1.859 -6.180 1.749 1.00 15.00 H new ATOM 0 HB3 ARG A 20 3.005 -5.156 2.593 1.00 15.00 H new ATOM 0 HG2 ARG A 20 3.659 -7.119 4.016 1.00 15.00 H new ATOM 0 HG3 ARG A 20 2.569 -8.128 3.086 1.00 15.00 H new ATOM 0 HD2 ARG A 20 4.996 -6.629 2.042 1.00 15.00 H new ATOM 0 HD3 ARG A 20 4.831 -8.365 2.219 1.00 15.00 H new ATOM 0 HE ARG A 20 2.706 -7.597 0.559 1.00 15.00 H new ATOM 0 HH11 ARG A 20 6.251 -7.511 0.448 1.00 15.00 H new ATOM 0 HH12 ARG A 20 6.288 -7.525 -1.318 1.00 15.00 H new ATOM 0 HH21 ARG A 20 2.760 -7.572 -1.637 1.00 15.00 H new ATOM 0 HH22 ARG A 20 4.300 -7.560 -2.504 1.00 15.00 H new ATOM 162 N HIS A 21 2.374 -5.812 5.934 1.00 15.00 N ATOM 163 CA HIS A 21 3.029 -5.268 7.114 1.00 15.00 C ATOM 164 C HIS A 21 4.533 -5.287 6.906 1.00 15.00 C ATOM 165 O HIS A 21 5.121 -6.348 6.694 1.00 15.00 O ATOM 166 CB HIS A 21 2.689 -6.074 8.375 1.00 15.00 C ATOM 167 CG HIS A 21 1.533 -5.577 9.212 1.00 15.00 C ATOM 168 ND1 HIS A 21 0.856 -6.415 10.073 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.980 -4.339 9.409 1.00 15.00 C ATOM 170 CE1 HIS A 21 -0.036 -5.724 10.751 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.016 -4.476 10.368 1.00 15.00 N ATOM 0 H HIS A 21 2.292 -6.829 5.929 1.00 15.00 H new ATOM 0 HA HIS A 21 2.672 -4.248 7.255 1.00 15.00 H new ATOM 0 HB2 HIS A 21 2.474 -7.100 8.075 1.00 15.00 H new ATOM 0 HB3 HIS A 21 3.577 -6.106 9.007 1.00 15.00 H new ATOM 0 HD1 HIS A 21 1.021 -7.417 10.170 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.254 -3.426 8.902 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.702 -6.124 11.501 1.00 15.00 H new ATOM 180 N ALA A 22 5.148 -4.119 6.940 1.00 15.00 N ATOM 181 CA ALA A 22 6.594 -4.013 6.871 1.00 15.00 C ATOM 182 C ALA A 22 7.210 -4.544 8.166 1.00 15.00 C ATOM 183 O ALA A 22 6.501 -4.709 9.160 1.00 15.00 O ATOM 184 CB ALA A 22 6.993 -2.564 6.623 1.00 15.00 C ATOM 0 H ALA A 22 4.664 -3.224 7.016 1.00 15.00 H new ATOM 0 HA ALA A 22 6.969 -4.614 6.043 1.00 15.00 H new ATOM 0 HB1 ALA A 22 8.079 -2.489 6.572 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.561 -2.224 5.682 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.624 -1.941 7.438 1.00 15.00 H new ATOM 190 N PRO A 23 8.528 -4.824 8.186 1.00 15.00 N ATOM 191 CA PRO A 23 9.207 -5.355 9.380 1.00 15.00 C ATOM 192 C PRO A 23 9.074 -4.448 10.608 1.00 15.00 C ATOM 193 O PRO A 23 9.414 -4.847 11.722 1.00 15.00 O ATOM 194 CB PRO A 23 10.677 -5.466 8.953 1.00 15.00 C ATOM 195 CG PRO A 23 10.797 -4.622 7.729 1.00 15.00 C ATOM 196 CD PRO A 23 9.458 -4.681 7.054 1.00 15.00 C ATOM 0 HA PRO A 23 8.766 -6.302 9.690 1.00 15.00 H new ATOM 0 HB2 PRO A 23 11.343 -5.113 9.741 1.00 15.00 H new ATOM 0 HB3 PRO A 23 10.949 -6.501 8.745 1.00 15.00 H new ATOM 0 HG2 PRO A 23 11.059 -3.596 7.987 1.00 15.00 H new ATOM 0 HG3 PRO A 23 11.582 -4.996 7.072 1.00 15.00 H new ATOM 0 HD2 PRO A 23 9.256 -3.779 6.476 1.00 15.00 H new ATOM 0 HD3 PRO A 23 9.389 -5.523 6.365 1.00 15.00 H new ATOM 204 N ASN A 24 8.604 -3.222 10.394 1.00 15.00 N ATOM 205 CA ASN A 24 8.373 -2.280 11.481 1.00 15.00 C ATOM 206 C ASN A 24 7.048 -2.587 12.162 1.00 15.00 C ATOM 207 O ASN A 24 6.767 -2.107 13.257 1.00 15.00 O ATOM 208 CB ASN A 24 8.408 -0.825 10.984 1.00 15.00 C ATOM 209 CG ASN A 24 7.521 -0.570 9.775 1.00 15.00 C ATOM 210 OD1 ASN A 24 6.507 -1.235 9.569 1.00 15.00 O ATOM 211 ND2 ASN A 24 7.907 0.398 8.961 1.00 15.00 N ATOM 0 H ASN A 24 8.375 -2.857 9.469 1.00 15.00 H new ATOM 0 HA ASN A 24 9.178 -2.394 12.207 1.00 15.00 H new ATOM 0 HB2 ASN A 24 8.099 -0.166 11.795 1.00 15.00 H new ATOM 0 HB3 ASN A 24 9.435 -0.561 10.732 1.00 15.00 H new ATOM 0 HD21 ASN A 24 7.358 0.614 8.129 1.00 15.00 H new ATOM 0 HD22 ASN A 24 8.754 0.928 9.165 1.00 15.00 H new ATOM 218 N GLY A 25 6.228 -3.383 11.489 1.00 15.00 N ATOM 219 CA GLY A 25 4.967 -3.788 12.052 1.00 15.00 C ATOM 220 C GLY A 25 3.806 -2.941 11.570 1.00 15.00 C ATOM 221 O GLY A 25 2.769 -2.864 12.228 1.00 15.00 O ATOM 0 H GLY A 25 6.420 -3.754 10.559 1.00 15.00 H new ATOM 0 HA2 GLY A 25 4.779 -4.831 11.797 1.00 15.00 H new ATOM 0 HA3 GLY A 25 5.025 -3.731 13.139 1.00 15.00 H new ATOM 225 N ARG A 26 3.971 -2.306 10.420 1.00 15.00 N ATOM 226 CA ARG A 26 2.937 -1.435 9.873 1.00 15.00 C ATOM 227 C ARG A 26 2.519 -1.881 8.478 1.00 15.00 C ATOM 228 O ARG A 26 3.349 -2.297 7.679 1.00 15.00 O ATOM 229 CB ARG A 26 3.453 0.008 9.805 1.00 15.00 C ATOM 230 CG ARG A 26 3.528 0.712 11.149 1.00 15.00 C ATOM 231 CD ARG A 26 2.151 0.884 11.771 1.00 15.00 C ATOM 232 NE ARG A 26 1.259 1.699 10.940 1.00 15.00 N ATOM 233 CZ ARG A 26 -0.077 1.659 11.021 1.00 15.00 C ATOM 234 NH1 ARG A 26 -0.667 0.816 11.860 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 -0.828 2.448 10.257 1.00 15.00 N ATOM 0 H ARG A 26 4.811 -2.376 9.846 1.00 15.00 H new ATOM 0 HA ARG A 26 2.070 -1.492 10.531 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.445 0.005 9.354 1.00 15.00 H new ATOM 0 HB3 ARG A 26 2.804 0.582 9.144 1.00 15.00 H new ATOM 0 HG2 ARG A 26 4.164 0.140 11.825 1.00 15.00 H new ATOM 0 HG3 ARG A 26 3.995 1.689 11.023 1.00 15.00 H new ATOM 0 HD2 ARG A 26 1.701 -0.096 11.928 1.00 15.00 H new ATOM 0 HD3 ARG A 26 2.254 1.348 12.752 1.00 15.00 H new ATOM 0 HE ARG A 26 1.681 2.333 10.261 1.00 15.00 H new ATOM 0 HH11 ARG A 26 -0.103 0.198 12.443 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -1.685 0.786 11.921 1.00 15.00 H new ATOM 0 HH21 ARG A 26 -0.387 3.092 9.601 1.00 15.00 H new ATOM 0 HH22 ARG A 26 -1.845 2.409 10.328 1.00 15.00 H new ATOM 249 N PRO A 27 1.223 -1.744 8.159 1.00 15.00 N ATOM 250 CA PRO A 27 0.696 -2.055 6.835 1.00 15.00 C ATOM 251 C PRO A 27 0.762 -0.865 5.897 1.00 15.00 C ATOM 252 O PRO A 27 0.225 0.211 6.162 1.00 15.00 O ATOM 253 CB PRO A 27 -0.778 -2.350 7.123 1.00 15.00 C ATOM 254 CG PRO A 27 -1.093 -1.438 8.260 1.00 15.00 C ATOM 255 CD PRO A 27 0.146 -1.456 9.112 1.00 15.00 C ATOM 0 HA PRO A 27 1.254 -2.860 6.357 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.406 -2.145 6.256 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -0.935 -3.395 7.390 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.319 -0.431 7.910 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -1.963 -1.785 8.818 1.00 15.00 H new ATOM 0 HD2 PRO A 27 0.301 -0.500 9.613 1.00 15.00 H new ATOM 0 HD3 PRO A 27 0.086 -2.218 9.889 1.00 15.00 H new ATOM 263 N PHE A 28 1.482 -1.079 4.823 1.00 15.00 N ATOM 264 CA PHE A 28 1.609 -0.110 3.773 1.00 15.00 C ATOM 265 C PHE A 28 0.815 -0.592 2.572 1.00 15.00 C ATOM 266 O PHE A 28 1.020 -1.704 2.078 1.00 15.00 O ATOM 267 CB PHE A 28 3.093 0.129 3.435 1.00 15.00 C ATOM 268 CG PHE A 28 3.881 -1.100 3.031 1.00 15.00 C ATOM 269 CD1 PHE A 28 4.076 -2.153 3.914 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.453 -1.187 1.773 1.00 15.00 C ATOM 271 CE1 PHE A 28 4.816 -3.262 3.548 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.190 -2.297 1.402 1.00 15.00 C ATOM 273 CZ PHE A 28 5.370 -3.334 2.291 1.00 15.00 C ATOM 0 H PHE A 28 2.000 -1.942 4.656 1.00 15.00 H new ATOM 0 HA PHE A 28 1.206 0.851 4.092 1.00 15.00 H new ATOM 0 HB2 PHE A 28 3.150 0.857 2.625 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.576 0.579 4.302 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.643 -2.105 4.902 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.322 -0.376 1.071 1.00 15.00 H new ATOM 0 HE1 PHE A 28 4.959 -4.071 4.249 1.00 15.00 H new ATOM 0 HE2 PHE A 28 5.625 -2.351 0.415 1.00 15.00 H new ATOM 0 HZ PHE A 28 5.945 -4.201 2.002 1.00 15.00 H new ATOM 283 N PHE A 29 -0.113 0.233 2.126 1.00 15.00 N ATOM 284 CA PHE A 29 -1.007 -0.143 1.060 1.00 15.00 C ATOM 285 C PHE A 29 -0.394 0.243 -0.268 1.00 15.00 C ATOM 286 O PHE A 29 -0.177 1.422 -0.555 1.00 15.00 O ATOM 287 CB PHE A 29 -2.382 0.518 1.213 1.00 15.00 C ATOM 288 CG PHE A 29 -3.068 0.235 2.523 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.556 0.710 3.719 1.00 15.00 C ATOM 290 CD2 PHE A 29 -4.234 -0.508 2.551 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.191 0.444 4.917 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.874 -0.777 3.744 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.352 -0.302 4.927 1.00 15.00 C ATOM 0 H PHE A 29 -0.264 1.173 2.492 1.00 15.00 H new ATOM 0 HA PHE A 29 -1.154 -1.222 1.104 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.267 1.596 1.103 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -3.025 0.181 0.400 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.649 1.296 3.715 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.649 -0.883 1.627 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -2.780 0.819 5.843 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.783 -1.360 3.750 1.00 15.00 H new ATOM 0 HZ PHE A 29 -4.851 -0.513 5.861 1.00 15.00 H new ATOM 303 N ILE A 30 -0.084 -0.759 -1.061 1.00 15.00 N ATOM 304 CA ILE A 30 0.570 -0.532 -2.326 1.00 15.00 C ATOM 305 C ILE A 30 -0.428 -0.544 -3.459 1.00 15.00 C ATOM 306 O ILE A 30 -1.299 -1.410 -3.530 1.00 15.00 O ATOM 307 CB ILE A 30 1.642 -1.595 -2.619 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.494 -1.836 -1.389 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.523 -1.139 -3.776 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.351 -3.079 -1.471 1.00 15.00 C ATOM 0 H ILE A 30 -0.275 -1.738 -0.850 1.00 15.00 H new ATOM 0 HA ILE A 30 1.046 0.446 -2.253 1.00 15.00 H new ATOM 0 HB ILE A 30 1.146 -2.526 -2.891 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.139 -0.972 -1.231 1.00 15.00 H new ATOM 0 HG13 ILE A 30 1.844 -1.912 -0.518 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.280 -1.897 -3.978 1.00 15.00 H new ATOM 0 HG22 ILE A 30 1.909 -0.993 -4.665 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.011 -0.200 -3.514 1.00 15.00 H new ATOM 0 HD11 ILE A 30 3.931 -3.182 -0.554 1.00 15.00 H new ATOM 0 HD12 ILE A 30 2.713 -3.953 -1.597 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.028 -2.999 -2.321 1.00 15.00 H new ATOM 322 N ASP A 31 -0.281 0.417 -4.335 1.00 15.00 N ATOM 323 CA ASP A 31 -1.013 0.445 -5.586 1.00 15.00 C ATOM 324 C ASP A 31 -0.127 -0.121 -6.681 1.00 15.00 C ATOM 325 O ASP A 31 0.867 0.487 -7.083 1.00 15.00 O ATOM 326 CB ASP A 31 -1.475 1.860 -5.941 1.00 15.00 C ATOM 327 CG ASP A 31 -1.719 2.030 -7.425 1.00 15.00 C ATOM 328 OD1 ASP A 31 -2.662 1.408 -7.961 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 -0.941 2.767 -8.066 1.00 15.00 O ATOM 0 H ASP A 31 0.351 1.207 -4.205 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.912 -0.163 -5.483 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -2.391 2.088 -5.396 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.723 2.578 -5.614 1.00 15.00 H new ATOM 334 N HIS A 32 -0.471 -1.316 -7.115 1.00 15.00 N ATOM 335 CA HIS A 32 0.345 -2.075 -8.046 1.00 15.00 C ATOM 336 C HIS A 32 0.000 -1.705 -9.488 1.00 15.00 C ATOM 337 O HIS A 32 0.579 -2.240 -10.430 1.00 15.00 O ATOM 338 CB HIS A 32 0.148 -3.585 -7.793 1.00 15.00 C ATOM 339 CG HIS A 32 0.560 -4.031 -6.405 1.00 15.00 C ATOM 340 ND1 HIS A 32 0.995 -5.305 -6.093 1.00 15.00 N ATOM 341 CD2 HIS A 32 0.581 -3.352 -5.234 1.00 15.00 C ATOM 342 CE1 HIS A 32 1.260 -5.370 -4.791 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.016 -4.203 -4.261 1.00 15.00 N ATOM 0 H HIS A 32 -1.328 -1.792 -6.832 1.00 15.00 H new ATOM 0 HA HIS A 32 1.395 -1.830 -7.887 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.901 -3.836 -7.949 1.00 15.00 H new ATOM 0 HB3 HIS A 32 0.723 -4.146 -8.530 1.00 15.00 H new ATOM 0 HD1 HIS A 32 1.097 -6.074 -6.756 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.302 -2.318 -5.095 1.00 15.00 H new ATOM 0 HE1 HIS A 32 1.617 -6.241 -4.262 1.00 15.00 H new ATOM 352 N ASN A 33 -0.939 -0.777 -9.648 1.00 15.00 N ATOM 353 CA ASN A 33 -1.350 -0.320 -10.974 1.00 15.00 C ATOM 354 C ASN A 33 -0.505 0.865 -11.411 1.00 15.00 C ATOM 355 O ASN A 33 0.297 0.763 -12.341 1.00 15.00 O ATOM 356 CB ASN A 33 -2.822 0.092 -10.989 1.00 15.00 C ATOM 357 CG ASN A 33 -3.725 -0.922 -10.330 1.00 15.00 C ATOM 358 OD1 ASN A 33 -4.157 -1.892 -10.957 1.00 15.00 O ATOM 359 ND2 ASN A 33 -4.021 -0.699 -9.061 1.00 15.00 N ATOM 0 H ASN A 33 -1.430 -0.326 -8.876 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.208 -1.152 -11.663 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.930 1.051 -10.482 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -3.142 0.239 -12.021 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -4.631 -1.344 -8.559 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -3.639 0.118 -8.584 1.00 15.00 H new ATOM 366 N THR A 34 -0.679 1.987 -10.720 1.00 15.00 N ATOM 367 CA THR A 34 0.047 3.211 -11.031 1.00 15.00 C ATOM 368 C THR A 34 1.396 3.210 -10.310 1.00 15.00 C ATOM 369 O THR A 34 2.227 4.103 -10.499 1.00 15.00 O ATOM 370 CB THR A 34 -0.786 4.448 -10.624 1.00 15.00 C ATOM 371 OG1 THR A 34 -2.138 4.284 -11.079 1.00 15.00 O ATOM 372 CG2 THR A 34 -0.214 5.727 -11.218 1.00 15.00 C ATOM 0 H THR A 34 -1.323 2.072 -9.934 1.00 15.00 H new ATOM 0 HA THR A 34 0.223 3.257 -12.106 1.00 15.00 H new ATOM 0 HB THR A 34 -0.756 4.531 -9.538 1.00 15.00 H new ATOM 0 HG1 THR A 34 -2.668 5.067 -10.820 1.00 15.00 H new ATOM 0 HG21 THR A 34 -0.825 6.576 -10.911 1.00 15.00 H new ATOM 0 HG22 THR A 34 0.807 5.868 -10.864 1.00 15.00 H new ATOM 0 HG23 THR A 34 -0.214 5.655 -12.306 1.00 15.00 H new ATOM 380 N LYS A 35 1.588 2.177 -9.485 1.00 15.00 N ATOM 381 CA LYS A 35 2.853 1.912 -8.796 1.00 15.00 C ATOM 382 C LYS A 35 3.083 2.927 -7.677 1.00 15.00 C ATOM 383 O LYS A 35 4.221 3.254 -7.343 1.00 15.00 O ATOM 384 CB LYS A 35 4.035 1.916 -9.783 1.00 15.00 C ATOM 385 CG LYS A 35 3.819 1.059 -11.029 1.00 15.00 C ATOM 386 CD LYS A 35 3.322 -0.340 -10.689 1.00 15.00 C ATOM 387 CE LYS A 35 3.254 -1.232 -11.920 1.00 15.00 C ATOM 388 NZ LYS A 35 4.593 -1.439 -12.531 1.00 15.00 N1+ ATOM 0 H LYS A 35 0.861 1.494 -9.275 1.00 15.00 H new ATOM 0 HA LYS A 35 2.789 0.919 -8.352 1.00 15.00 H new ATOM 0 HB2 LYS A 35 4.231 2.943 -10.092 1.00 15.00 H new ATOM 0 HB3 LYS A 35 4.927 1.564 -9.265 1.00 15.00 H new ATOM 0 HG2 LYS A 35 3.098 1.549 -11.684 1.00 15.00 H new ATOM 0 HG3 LYS A 35 4.755 0.985 -11.583 1.00 15.00 H new ATOM 0 HD2 LYS A 35 3.984 -0.791 -9.950 1.00 15.00 H new ATOM 0 HD3 LYS A 35 2.334 -0.274 -10.234 1.00 15.00 H new ATOM 0 HE2 LYS A 35 2.827 -2.197 -11.646 1.00 15.00 H new ATOM 0 HE3 LYS A 35 2.585 -0.785 -12.655 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 4.641 -2.391 -12.947 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 4.749 -0.728 -13.274 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 5.327 -1.343 -11.800 1.00 15.00 H new ATOM 402 N THR A 36 1.994 3.368 -7.057 1.00 15.00 N ATOM 403 CA THR A 36 2.071 4.379 -6.005 1.00 15.00 C ATOM 404 C THR A 36 1.924 3.738 -4.626 1.00 15.00 C ATOM 405 O THR A 36 1.289 2.705 -4.489 1.00 15.00 O ATOM 406 CB THR A 36 0.997 5.471 -6.190 1.00 15.00 C ATOM 407 OG1 THR A 36 -0.309 4.887 -6.257 1.00 15.00 O ATOM 408 CG2 THR A 36 1.262 6.278 -7.452 1.00 15.00 C ATOM 0 H THR A 36 1.049 3.043 -7.263 1.00 15.00 H new ATOM 0 HA THR A 36 3.052 4.848 -6.078 1.00 15.00 H new ATOM 0 HB THR A 36 1.044 6.137 -5.329 1.00 15.00 H new ATOM 0 HG1 THR A 36 -0.359 4.286 -7.029 1.00 15.00 H new ATOM 0 HG21 THR A 36 0.493 7.042 -7.563 1.00 15.00 H new ATOM 0 HG22 THR A 36 2.240 6.755 -7.381 1.00 15.00 H new ATOM 0 HG23 THR A 36 1.243 5.616 -8.318 1.00 15.00 H new ATOM 416 N THR A 37 2.537 4.324 -3.608 1.00 15.00 N ATOM 417 CA THR A 37 2.466 3.759 -2.267 1.00 15.00 C ATOM 418 C THR A 37 1.875 4.747 -1.260 1.00 15.00 C ATOM 419 O THR A 37 2.113 5.954 -1.342 1.00 15.00 O ATOM 420 CB THR A 37 3.856 3.303 -1.798 1.00 15.00 C ATOM 421 OG1 THR A 37 4.818 4.340 -2.029 1.00 15.00 O ATOM 422 CG2 THR A 37 4.280 2.040 -2.523 1.00 15.00 C ATOM 0 H THR A 37 3.084 5.182 -3.682 1.00 15.00 H new ATOM 0 HA THR A 37 1.802 2.896 -2.318 1.00 15.00 H new ATOM 0 HB THR A 37 3.804 3.091 -0.730 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.621 4.166 -1.495 1.00 15.00 H new ATOM 0 HG21 THR A 37 5.267 1.735 -2.176 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.562 1.245 -2.320 1.00 15.00 H new ATOM 0 HG23 THR A 37 4.316 2.231 -3.596 1.00 15.00 H new ATOM 430 N THR A 38 1.087 4.225 -0.324 1.00 15.00 N ATOM 431 CA THR A 38 0.453 5.038 0.704 1.00 15.00 C ATOM 432 C THR A 38 0.260 4.217 1.984 1.00 15.00 C ATOM 433 O THR A 38 0.128 3.002 1.923 1.00 15.00 O ATOM 434 CB THR A 38 -0.907 5.590 0.218 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.508 6.395 1.236 1.00 15.00 O ATOM 436 CG2 THR A 38 -1.856 4.466 -0.165 1.00 15.00 C ATOM 0 H THR A 38 0.872 3.230 -0.259 1.00 15.00 H new ATOM 0 HA THR A 38 1.107 5.884 0.917 1.00 15.00 H new ATOM 0 HB THR A 38 -0.719 6.199 -0.666 1.00 15.00 H new ATOM 0 HG1 THR A 38 -2.462 6.507 1.043 1.00 15.00 H new ATOM 0 HG21 THR A 38 -2.803 4.888 -0.502 1.00 15.00 H new ATOM 0 HG22 THR A 38 -1.415 3.876 -0.968 1.00 15.00 H new ATOM 0 HG23 THR A 38 -2.031 3.827 0.701 1.00 15.00 H new ATOM 444 N TRP A 39 0.283 4.871 3.142 1.00 15.00 N ATOM 445 CA TRP A 39 0.077 4.170 4.415 1.00 15.00 C ATOM 446 C TRP A 39 -1.392 4.120 4.778 1.00 15.00 C ATOM 447 O TRP A 39 -1.800 3.376 5.672 1.00 15.00 O ATOM 448 CB TRP A 39 0.781 4.879 5.567 1.00 15.00 C ATOM 449 CG TRP A 39 2.251 5.024 5.411 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.907 6.121 4.956 1.00 15.00 C ATOM 451 CD2 TRP A 39 3.245 4.054 5.739 1.00 15.00 C ATOM 452 NE1 TRP A 39 4.267 5.897 4.978 1.00 15.00 N ATOM 453 CE2 TRP A 39 4.497 4.627 5.458 1.00 15.00 C ATOM 454 CE3 TRP A 39 3.193 2.753 6.245 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.690 3.938 5.668 1.00 15.00 C ATOM 456 CZ3 TRP A 39 4.372 2.072 6.454 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.607 2.664 6.168 1.00 15.00 C ATOM 0 H TRP A 39 0.440 5.875 3.230 1.00 15.00 H new ATOM 0 HA TRP A 39 0.483 3.168 4.274 1.00 15.00 H new ATOM 0 HB2 TRP A 39 0.344 5.871 5.685 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.581 4.331 6.488 1.00 15.00 H new ATOM 0 HD1 TRP A 39 2.434 7.034 4.626 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.984 6.562 4.687 1.00 15.00 H new ATOM 0 HE3 TRP A 39 2.244 2.289 6.469 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.645 4.391 5.445 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 4.343 1.066 6.845 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.514 2.106 6.345 1.00 15.00 H new ATOM 468 N GLU A 40 -2.177 4.945 4.120 1.00 15.00 N ATOM 469 CA GLU A 40 -3.525 5.195 4.569 1.00 15.00 C ATOM 470 C GLU A 40 -4.550 4.393 3.781 1.00 15.00 C ATOM 471 O GLU A 40 -4.290 3.930 2.670 1.00 15.00 O ATOM 472 CB GLU A 40 -3.789 6.702 4.563 1.00 15.00 C ATOM 473 CG GLU A 40 -3.503 7.415 3.251 1.00 15.00 C ATOM 474 CD GLU A 40 -4.564 7.216 2.194 1.00 15.00 C ATOM 475 OE1 GLU A 40 -5.706 7.670 2.414 1.00 15.00 O1- ATOM 476 OE2 GLU A 40 -4.252 6.635 1.130 1.00 15.00 O ATOM 0 H GLU A 40 -1.905 5.451 3.277 1.00 15.00 H new ATOM 0 HA GLU A 40 -3.634 4.844 5.595 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -4.833 6.871 4.827 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.184 7.162 5.345 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -3.396 8.482 3.446 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -2.547 7.065 2.861 1.00 15.00 H new ATOM 483 N ASP A 41 -5.723 4.254 4.372 1.00 15.00 N ATOM 484 CA ASP A 41 -6.712 3.279 3.920 1.00 15.00 C ATOM 485 C ASP A 41 -7.625 3.851 2.849 1.00 15.00 C ATOM 486 O ASP A 41 -8.134 4.963 2.980 1.00 15.00 O ATOM 487 CB ASP A 41 -7.567 2.797 5.100 1.00 15.00 C ATOM 488 CG ASP A 41 -6.791 1.993 6.119 1.00 15.00 C ATOM 489 OD1 ASP A 41 -6.040 2.593 6.916 1.00 15.00 O ATOM 490 OD2 ASP A 41 -6.960 0.757 6.153 1.00 15.00 O1- ATOM 0 H ASP A 41 -6.021 4.808 5.175 1.00 15.00 H new ATOM 0 HA ASP A 41 -6.161 2.442 3.492 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -8.012 3.661 5.593 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -8.388 2.190 4.719 1.00 15.00 H new ATOM 495 N PRO A 42 -7.889 3.066 1.792 1.00 15.00 N ATOM 496 CA PRO A 42 -8.814 3.454 0.725 1.00 15.00 C ATOM 497 C PRO A 42 -10.262 3.546 1.211 1.00 15.00 C ATOM 498 O PRO A 42 -11.139 4.010 0.488 1.00 15.00 O ATOM 499 CB PRO A 42 -8.659 2.354 -0.327 1.00 15.00 C ATOM 500 CG PRO A 42 -8.097 1.185 0.406 1.00 15.00 C ATOM 501 CD PRO A 42 -7.284 1.743 1.545 1.00 15.00 C ATOM 0 HA PRO A 42 -8.585 4.447 0.339 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -9.618 2.108 -0.783 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -7.995 2.670 -1.132 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -8.894 0.541 0.778 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -7.476 0.577 -0.252 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -7.341 1.106 2.427 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -6.230 1.828 1.281 1.00 15.00 H new ATOM 509 N ARG A 43 -10.513 3.075 2.431 1.00 15.00 N ATOM 510 CA ARG A 43 -11.842 3.172 3.029 1.00 15.00 C ATOM 511 C ARG A 43 -12.130 4.595 3.495 1.00 15.00 C ATOM 512 O ARG A 43 -13.259 4.929 3.845 1.00 15.00 O ATOM 513 CB ARG A 43 -11.992 2.196 4.198 1.00 15.00 C ATOM 514 CG ARG A 43 -12.237 0.760 3.766 1.00 15.00 C ATOM 515 CD ARG A 43 -13.494 0.658 2.916 1.00 15.00 C ATOM 516 NE ARG A 43 -13.768 -0.710 2.487 1.00 15.00 N ATOM 517 CZ ARG A 43 -14.064 -1.051 1.235 1.00 15.00 C ATOM 518 NH1 ARG A 43 -14.079 -0.131 0.277 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -14.337 -2.314 0.940 1.00 15.00 N ATOM 0 H ARG A 43 -9.816 2.624 3.023 1.00 15.00 H new ATOM 0 HA ARG A 43 -12.567 2.905 2.260 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -11.090 2.234 4.809 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -12.819 2.523 4.829 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -11.380 0.394 3.201 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -12.334 0.123 4.645 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -14.345 1.035 3.484 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -13.389 1.296 2.039 1.00 15.00 H new ATOM 0 HE ARG A 43 -13.730 -1.449 3.189 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -13.863 0.841 0.500 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -14.306 -0.396 -0.681 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -14.320 -3.024 1.672 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -14.564 -2.576 -0.019 1.00 15.00 H new ATOM 533 N LEU A 44 -11.094 5.423 3.521 1.00 15.00 N ATOM 534 CA LEU A 44 -11.242 6.832 3.870 1.00 15.00 C ATOM 535 C LEU A 44 -11.751 7.616 2.670 1.00 15.00 C ATOM 536 O LEU A 44 -12.110 8.788 2.769 1.00 15.00 O ATOM 537 CB LEU A 44 -9.913 7.409 4.367 1.00 15.00 C ATOM 538 CG LEU A 44 -9.358 6.763 5.642 1.00 15.00 C ATOM 539 CD1 LEU A 44 -7.967 7.295 5.942 1.00 15.00 C ATOM 540 CD2 LEU A 44 -10.289 7.018 6.821 1.00 15.00 C ATOM 0 H LEU A 44 -10.138 5.143 3.304 1.00 15.00 H new ATOM 0 HA LEU A 44 -11.970 6.916 4.677 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -9.172 7.307 3.575 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -10.043 8.476 4.546 1.00 15.00 H new ATOM 0 HG LEU A 44 -9.292 5.687 5.482 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -7.586 6.827 6.850 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -7.302 7.065 5.109 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -8.013 8.375 6.082 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -9.878 6.552 7.717 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -10.386 8.092 6.983 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -11.270 6.593 6.608 1.00 15.00 H new ATOM 552 N LYS A 45 -11.760 6.942 1.542 1.00 15.00 N ATOM 553 CA LYS A 45 -12.079 7.557 0.264 1.00 15.00 C ATOM 554 C LYS A 45 -13.396 7.011 -0.262 1.00 15.00 C ATOM 555 O LYS A 45 -14.429 7.688 -0.102 1.00 15.00 O ATOM 556 CB LYS A 45 -10.944 7.280 -0.724 1.00 15.00 C ATOM 557 CG LYS A 45 -9.586 7.643 -0.155 1.00 15.00 C ATOM 558 CD LYS A 45 -8.443 7.065 -0.963 1.00 15.00 C ATOM 559 CE LYS A 45 -7.131 7.245 -0.219 1.00 15.00 C ATOM 560 NZ LYS A 45 -5.980 6.641 -0.931 1.00 15.00 N1+ ATOM 0 H LYS A 45 -11.546 5.947 1.480 1.00 15.00 H new ATOM 0 HA LYS A 45 -12.185 8.635 0.390 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -10.951 6.225 -0.996 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -11.115 7.846 -1.639 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -9.489 8.728 -0.120 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -9.518 7.284 0.872 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -8.620 6.006 -1.151 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -8.389 7.557 -1.934 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -6.944 8.309 -0.073 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -7.216 6.797 0.771 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -5.117 6.764 -0.363 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -6.156 5.627 -1.078 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -5.857 7.108 -1.852 1.00 15.00 H new ATOM 575 N GLN B 112 8.255 8.558 7.178 1.00 15.00 N ATOM 576 CA GLN B 112 7.315 7.511 6.730 1.00 15.00 C ATOM 577 C GLN B 112 7.319 7.398 5.212 1.00 15.00 C ATOM 578 O GLN B 112 6.605 8.123 4.523 1.00 15.00 O ATOM 579 CB GLN B 112 5.897 7.813 7.222 1.00 15.00 C ATOM 580 CG GLN B 112 5.752 7.788 8.733 1.00 15.00 C ATOM 581 CD GLN B 112 4.393 8.271 9.196 1.00 15.00 C ATOM 582 OE1 GLN B 112 3.449 7.492 9.316 1.00 15.00 O ATOM 583 NE2 GLN B 112 4.290 9.563 9.460 1.00 15.00 N ATOM 0 HA GLN B 112 7.642 6.562 7.155 1.00 15.00 H new ATOM 0 HB2 GLN B 112 5.597 8.794 6.854 1.00 15.00 H new ATOM 0 HB3 GLN B 112 5.210 7.086 6.789 1.00 15.00 H new ATOM 0 HG2 GLN B 112 5.914 6.772 9.093 1.00 15.00 H new ATOM 0 HG3 GLN B 112 6.527 8.412 9.179 1.00 15.00 H new ATOM 0 HE21 GLN B 112 5.100 10.173 9.346 1.00 15.00 H new ATOM 0 HE22 GLN B 112 3.401 9.949 9.777 1.00 15.00 H new ATOM 592 N ILE B 113 8.155 6.513 4.692 1.00 15.00 N ATOM 593 CA ILE B 113 8.222 6.278 3.257 1.00 15.00 C ATOM 594 C ILE B 113 7.675 4.888 2.942 1.00 15.00 C ATOM 595 O ILE B 113 8.283 3.891 3.331 1.00 15.00 O ATOM 596 CB ILE B 113 9.674 6.387 2.735 1.00 15.00 C ATOM 597 CG1 ILE B 113 10.241 7.787 3.000 1.00 15.00 C ATOM 598 CG2 ILE B 113 9.743 6.055 1.247 1.00 15.00 C ATOM 599 CD1 ILE B 113 9.455 8.904 2.342 1.00 15.00 C ATOM 0 H ILE B 113 8.798 5.944 5.243 1.00 15.00 H new ATOM 0 HA ILE B 113 7.622 7.040 2.760 1.00 15.00 H new ATOM 0 HB ILE B 113 10.282 5.661 3.275 1.00 15.00 H new ATOM 0 HG12 ILE B 113 10.267 7.960 4.076 1.00 15.00 H new ATOM 0 HG13 ILE B 113 11.271 7.824 2.646 1.00 15.00 H new ATOM 0 HG21 ILE B 113 10.774 6.139 0.903 1.00 15.00 H new ATOM 0 HG22 ILE B 113 9.388 5.038 1.084 1.00 15.00 H new ATOM 0 HG23 ILE B 113 9.117 6.752 0.689 1.00 15.00 H new ATOM 0 HD11 ILE B 113 9.919 9.862 2.576 1.00 15.00 H new ATOM 0 HD12 ILE B 113 9.450 8.758 1.262 1.00 15.00 H new ATOM 0 HD13 ILE B 113 8.430 8.896 2.714 1.00 15.00 H new ATOM 611 N PRO B 114 6.509 4.789 2.274 1.00 15.00 N ATOM 612 CA PRO B 114 5.927 3.491 1.933 1.00 15.00 C ATOM 613 C PRO B 114 6.720 2.787 0.829 1.00 15.00 C ATOM 614 O PRO B 114 6.861 3.323 -0.274 1.00 15.00 O ATOM 615 CB PRO B 114 4.515 3.826 1.429 1.00 15.00 C ATOM 616 CG PRO B 114 4.311 5.286 1.676 1.00 15.00 C ATOM 617 CD PRO B 114 5.673 5.905 1.803 1.00 15.00 C ATOM 0 HA PRO B 114 5.930 2.815 2.788 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.417 3.595 0.368 1.00 15.00 H new ATOM 0 HB3 PRO B 114 3.765 3.235 1.955 1.00 15.00 H new ATOM 0 HG2 PRO B 114 3.755 5.742 0.856 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.729 5.446 2.584 1.00 15.00 H new ATOM 0 HD2 PRO B 114 6.027 6.298 0.850 1.00 15.00 H new ATOM 0 HD3 PRO B 114 5.674 6.735 2.510 1.00 15.00 H new ATOM 625 N PRO B 115 7.263 1.591 1.113 1.00 15.00 N ATOM 626 CA PRO B 115 7.941 0.772 0.103 1.00 15.00 C ATOM 627 C PRO B 115 6.976 0.228 -0.944 1.00 15.00 C ATOM 628 O PRO B 115 5.874 -0.197 -0.610 1.00 15.00 O ATOM 629 CB PRO B 115 8.529 -0.399 0.902 1.00 15.00 C ATOM 630 CG PRO B 115 8.464 0.009 2.330 1.00 15.00 C ATOM 631 CD PRO B 115 7.312 0.962 2.444 1.00 15.00 C ATOM 0 HA PRO B 115 8.683 1.357 -0.441 1.00 15.00 H new ATOM 0 HB2 PRO B 115 7.961 -1.313 0.731 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.557 -0.601 0.600 1.00 15.00 H new ATOM 0 HG2 PRO B 115 8.317 -0.857 2.975 1.00 15.00 H new ATOM 0 HG3 PRO B 115 9.394 0.485 2.641 1.00 15.00 H new ATOM 0 HD2 PRO B 115 6.382 0.444 2.679 1.00 15.00 H new ATOM 0 HD3 PRO B 115 7.475 1.698 3.231 1.00 15.00 H new ATOM 639 N PRO B 116 7.353 0.280 -2.229 1.00 15.00 N ATOM 640 CA PRO B 116 6.711 -0.399 -3.291 1.00 15.00 C ATOM 641 C PRO B 116 6.458 -1.828 -3.046 1.00 15.00 C ATOM 642 O PRO B 116 6.790 -2.469 -2.047 1.00 15.00 O ATOM 643 CB PRO B 116 7.695 -0.300 -4.481 1.00 15.00 C ATOM 644 CG PRO B 116 8.910 0.243 -3.873 1.00 15.00 C ATOM 645 CD PRO B 116 8.355 1.105 -2.817 1.00 15.00 C ATOM 0 HA PRO B 116 5.733 0.056 -3.449 1.00 15.00 H new ATOM 0 HB2 PRO B 116 7.874 -1.274 -4.936 1.00 15.00 H new ATOM 0 HB3 PRO B 116 7.312 0.353 -5.266 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.550 -0.540 -3.468 1.00 15.00 H new ATOM 0 HG3 PRO B 116 9.509 0.806 -4.588 1.00 15.00 H new ATOM 0 HD2 PRO B 116 9.115 1.397 -2.092 1.00 15.00 H new ATOM 0 HD3 PRO B 116 7.934 2.024 -3.225 1.00 15.00 H new ATOM 653 N TYR B 117 5.907 -2.252 -4.072 1.00 15.00 N ATOM 654 CA TYR B 117 5.490 -3.631 -4.267 1.00 15.00 C ATOM 655 C TYR B 117 6.712 -4.494 -4.580 1.00 15.00 C ATOM 656 O TYR B 117 7.532 -4.148 -5.432 1.00 15.00 O ATOM 657 CB TYR B 117 4.438 -3.724 -5.380 1.00 15.00 C ATOM 658 CG TYR B 117 4.916 -3.253 -6.729 1.00 15.00 C ATOM 659 CD1 TYR B 117 5.042 -1.900 -7.007 1.00 15.00 C ATOM 660 CD2 TYR B 117 5.250 -4.164 -7.719 1.00 15.00 C ATOM 661 CE1 TYR B 117 5.486 -1.468 -8.231 1.00 15.00 C ATOM 662 CE2 TYR B 117 5.701 -3.741 -8.950 1.00 15.00 C ATOM 663 CZ TYR B 117 5.817 -2.390 -9.202 1.00 15.00 C ATOM 664 OH TYR B 117 6.280 -1.955 -10.425 1.00 15.00 O ATOM 0 H TYR B 117 5.701 -1.654 -4.872 1.00 15.00 H new ATOM 0 HA TYR B 117 5.029 -4.003 -3.352 1.00 15.00 H new ATOM 0 HB2 TYR B 117 4.108 -4.759 -5.466 1.00 15.00 H new ATOM 0 HB3 TYR B 117 3.567 -3.135 -5.091 1.00 15.00 H new ATOM 0 HD1 TYR B 117 4.787 -1.175 -6.248 1.00 15.00 H new ATOM 0 HD2 TYR B 117 5.155 -5.222 -7.522 1.00 15.00 H new ATOM 0 HE1 TYR B 117 5.576 -0.411 -8.433 1.00 15.00 H new ATOM 0 HE2 TYR B 117 5.962 -4.461 -9.711 1.00 15.00 H new ATOM 0 HH TYR B 117 6.469 -2.728 -10.997 1.00 15.00 H new ATOM 674 N VAL B 118 6.826 -5.616 -3.890 1.00 15.00 N ATOM 675 CA VAL B 118 8.008 -6.465 -3.995 1.00 15.00 C ATOM 676 C VAL B 118 7.646 -7.788 -4.673 1.00 15.00 C ATOM 677 O VAL B 118 8.103 -8.862 -4.282 1.00 15.00 O ATOM 678 CB VAL B 118 8.632 -6.733 -2.599 1.00 15.00 C ATOM 679 CG1 VAL B 118 10.038 -7.311 -2.725 1.00 15.00 C ATOM 680 CG2 VAL B 118 8.654 -5.458 -1.762 1.00 15.00 C ATOM 0 H VAL B 118 6.114 -5.964 -3.248 1.00 15.00 H new ATOM 0 HA VAL B 118 8.748 -5.942 -4.601 1.00 15.00 H new ATOM 0 HB VAL B 118 8.007 -7.469 -2.093 1.00 15.00 H new ATOM 0 HG11 VAL B 118 10.449 -7.488 -1.731 1.00 15.00 H new ATOM 0 HG12 VAL B 118 9.997 -8.252 -3.274 1.00 15.00 H new ATOM 0 HG13 VAL B 118 10.674 -6.606 -3.261 1.00 15.00 H new ATOM 0 HG21 VAL B 118 9.095 -5.670 -0.788 1.00 15.00 H new ATOM 0 HG22 VAL B 118 9.247 -4.698 -2.272 1.00 15.00 H new ATOM 0 HG23 VAL B 118 7.636 -5.094 -1.627 1.00 15.00 H new ATOM 690 N GLU B 119 6.805 -7.701 -5.691 1.00 15.00 N ATOM 691 CA GLU B 119 6.436 -8.870 -6.475 1.00 15.00 C ATOM 692 C GLU B 119 6.849 -8.649 -7.923 1.00 15.00 C ATOM 693 O GLU B 119 6.386 -7.702 -8.564 1.00 15.00 O ATOM 694 CB GLU B 119 4.924 -9.154 -6.426 1.00 15.00 C ATOM 695 CG GLU B 119 4.220 -8.761 -5.132 1.00 15.00 C ATOM 696 CD GLU B 119 4.004 -7.272 -5.049 1.00 15.00 C ATOM 697 OE1 GLU B 119 3.535 -6.686 -6.044 1.00 15.00 O ATOM 698 OE2 GLU B 119 4.310 -6.682 -3.995 1.00 15.00 O1- ATOM 0 H GLU B 119 6.364 -6.833 -5.994 1.00 15.00 H new ATOM 0 HA GLU B 119 6.951 -9.730 -6.046 1.00 15.00 H new ATOM 0 HB2 GLU B 119 4.447 -8.627 -7.252 1.00 15.00 H new ATOM 0 HB3 GLU B 119 4.767 -10.219 -6.594 1.00 15.00 H new ATOM 0 HG2 GLU B 119 3.260 -9.273 -5.070 1.00 15.00 H new ATOM 0 HG3 GLU B 119 4.813 -9.091 -4.279 1.00 15.00 H new