USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=10 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+ -168:sc= 1.31 (180deg=0.0482) USER MOD Set 1.2: B 117 TYR OH : rot 180:sc= 1.05 USER MOD Set 2.1: A 15 LYS NZ :NH3+ 143:sc= 1.03 (180deg=0) USER MOD Set 2.2: A 33 ASN : amide:sc= 3.07 K(o=4.1,f=-3.7!) USER MOD Single : A 21 HIS : no HE2:sc= -8.89! C(o=-8.9!,f=-4.1!) USER MOD Single : A 24 ASN : amide:sc= -1.5! C(o=-1.5!,f=-12!) USER MOD Single : A 32 HIS : no HE2:sc= -5.09 K(o=-5.1,f=-5.8!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -70:sc= -1.23! USER MOD Single : A 37 THR OG1 : rot 170:sc= 1.19 USER MOD Single : A 38 THR OG1 : rot 140:sc= -3.54! USER MOD Single : A 45 LYS NZ :NH3+ 150:sc=-0.00935 (180deg=-0.103) USER MOD Single : B 112 GLN : amide:sc= -1.21! K(o=-1.2!,f=0.048) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 13 -10.393 -4.624 -1.743 1.00 15.00 N ATOM 22 CA LEU A 13 -9.521 -3.561 -2.216 1.00 15.00 C ATOM 23 C LEU A 13 -9.666 -3.350 -3.708 1.00 15.00 C ATOM 24 O LEU A 13 -9.989 -4.277 -4.453 1.00 15.00 O ATOM 25 CB LEU A 13 -8.058 -3.907 -1.931 1.00 15.00 C ATOM 26 CG LEU A 13 -7.639 -3.851 -0.472 1.00 15.00 C ATOM 27 CD1 LEU A 13 -6.244 -4.424 -0.310 1.00 15.00 C ATOM 28 CD2 LEU A 13 -7.697 -2.421 0.046 1.00 15.00 C ATOM 0 HA LEU A 13 -9.811 -2.652 -1.689 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -7.861 -4.911 -2.308 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -7.425 -3.224 -2.498 1.00 15.00 H new ATOM 0 HG LEU A 13 -8.333 -4.452 0.116 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -5.952 -4.380 0.739 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -6.235 -5.461 -0.646 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -5.541 -3.844 -0.907 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -7.394 -2.401 1.093 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -7.024 -1.794 -0.539 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -8.715 -2.042 -0.044 1.00 15.00 H new ATOM 40 N PRO A 14 -9.438 -2.116 -4.158 1.00 15.00 N ATOM 41 CA PRO A 14 -9.119 -1.809 -5.543 1.00 15.00 C ATOM 42 C PRO A 14 -8.026 -2.652 -6.116 1.00 15.00 C ATOM 43 O PRO A 14 -7.125 -3.143 -5.432 1.00 15.00 O ATOM 44 CB PRO A 14 -8.674 -0.387 -5.480 1.00 15.00 C ATOM 45 CG PRO A 14 -9.593 0.157 -4.510 1.00 15.00 C ATOM 46 CD PRO A 14 -9.568 -0.857 -3.392 1.00 15.00 C ATOM 0 HA PRO A 14 -9.976 -1.998 -6.190 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.636 -0.295 -5.159 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -8.754 0.111 -6.446 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -9.277 1.142 -4.166 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.594 0.271 -4.926 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.731 -0.700 -2.711 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.477 -0.831 -2.791 1.00 15.00 H new ATOM 54 N LYS A 15 -8.160 -2.801 -7.384 1.00 15.00 N ATOM 55 CA LYS A 15 -7.348 -3.723 -8.168 1.00 15.00 C ATOM 56 C LYS A 15 -5.868 -3.344 -8.077 1.00 15.00 C ATOM 57 O LYS A 15 -5.478 -2.230 -8.425 1.00 15.00 O ATOM 58 CB LYS A 15 -7.833 -3.734 -9.624 1.00 15.00 C ATOM 59 CG LYS A 15 -7.101 -4.716 -10.530 1.00 15.00 C ATOM 60 CD LYS A 15 -5.892 -4.078 -11.196 1.00 15.00 C ATOM 61 CE LYS A 15 -5.154 -5.067 -12.080 1.00 15.00 C ATOM 62 NZ LYS A 15 -4.043 -4.421 -12.824 1.00 15.00 N1+ ATOM 0 H LYS A 15 -8.844 -2.285 -7.937 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.456 -4.729 -7.763 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -8.897 -3.972 -9.637 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -7.726 -2.731 -10.036 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -6.781 -5.579 -9.947 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -7.785 -5.084 -11.295 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -6.213 -3.225 -11.793 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -5.215 -3.696 -10.432 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -4.758 -5.877 -11.467 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -5.853 -5.514 -12.787 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -3.239 -5.078 -12.888 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -4.364 -4.173 -13.782 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -3.746 -3.558 -12.325 1.00 15.00 H new ATOM 76 N GLY A 16 -5.060 -4.280 -7.593 1.00 15.00 N ATOM 77 CA GLY A 16 -3.631 -4.057 -7.464 1.00 15.00 C ATOM 78 C GLY A 16 -3.260 -3.361 -6.170 1.00 15.00 C ATOM 79 O GLY A 16 -2.126 -2.919 -6.008 1.00 15.00 O ATOM 0 H GLY A 16 -5.373 -5.200 -7.284 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -3.112 -5.014 -7.518 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.284 -3.458 -8.306 1.00 15.00 H new ATOM 83 N TRP A 17 -4.206 -3.251 -5.249 1.00 15.00 N ATOM 84 CA TRP A 17 -3.932 -2.631 -3.961 1.00 15.00 C ATOM 85 C TRP A 17 -3.609 -3.676 -2.909 1.00 15.00 C ATOM 86 O TRP A 17 -4.235 -4.735 -2.848 1.00 15.00 O ATOM 87 CB TRP A 17 -5.102 -1.760 -3.507 1.00 15.00 C ATOM 88 CG TRP A 17 -5.126 -0.429 -4.199 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.519 -0.159 -5.482 1.00 15.00 C ATOM 90 CD2 TRP A 17 -4.711 0.820 -3.638 1.00 15.00 C ATOM 91 NE1 TRP A 17 -5.392 1.184 -5.738 1.00 15.00 N ATOM 92 CE2 TRP A 17 -4.894 1.804 -4.624 1.00 15.00 C ATOM 93 CE3 TRP A 17 -4.208 1.202 -2.391 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -4.591 3.145 -4.406 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -3.905 2.533 -2.175 1.00 15.00 C ATOM 96 CH2 TRP A 17 -4.099 3.491 -3.179 1.00 15.00 C ATOM 0 H TRP A 17 -5.164 -3.581 -5.368 1.00 15.00 H new ATOM 0 HA TRP A 17 -3.059 -1.990 -4.085 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -6.038 -2.284 -3.700 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -5.040 -1.605 -2.430 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -5.876 -0.894 -6.188 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -5.630 1.645 -6.616 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -4.059 0.470 -1.611 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -4.739 3.885 -5.178 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -3.512 2.840 -1.217 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -3.855 4.524 -2.979 1.00 15.00 H new ATOM 107 N GLU A 18 -2.635 -3.357 -2.076 1.00 15.00 N ATOM 108 CA GLU A 18 -2.181 -4.263 -1.038 1.00 15.00 C ATOM 109 C GLU A 18 -2.294 -3.643 0.328 1.00 15.00 C ATOM 110 O GLU A 18 -2.159 -2.439 0.500 1.00 15.00 O ATOM 111 CB GLU A 18 -0.731 -4.645 -1.238 1.00 15.00 C ATOM 112 CG GLU A 18 -0.495 -6.132 -1.388 1.00 15.00 C ATOM 113 CD GLU A 18 0.913 -6.523 -0.992 1.00 15.00 C ATOM 114 OE1 GLU A 18 1.842 -6.257 -1.773 1.00 15.00 O ATOM 115 OE2 GLU A 18 1.097 -7.088 0.105 1.00 15.00 O1- ATOM 0 H GLU A 18 -2.139 -2.466 -2.100 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.821 -5.143 -1.106 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.353 -4.137 -2.125 1.00 15.00 H new ATOM 0 HB3 GLU A 18 -0.151 -4.280 -0.390 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -1.210 -6.677 -0.772 1.00 15.00 H new ATOM 0 HG3 GLU A 18 -0.676 -6.426 -2.422 1.00 15.00 H new ATOM 122 N VAL A 19 -2.502 -4.504 1.282 1.00 15.00 N ATOM 123 CA VAL A 19 -2.432 -4.149 2.689 1.00 15.00 C ATOM 124 C VAL A 19 -1.399 -5.044 3.349 1.00 15.00 C ATOM 125 O VAL A 19 -1.717 -6.147 3.799 1.00 15.00 O ATOM 126 CB VAL A 19 -3.779 -4.321 3.431 1.00 15.00 C ATOM 127 CG1 VAL A 19 -3.675 -3.798 4.858 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.907 -3.630 2.687 1.00 15.00 C ATOM 0 H VAL A 19 -2.728 -5.484 1.114 1.00 15.00 H new ATOM 0 HA VAL A 19 -2.166 -3.094 2.749 1.00 15.00 H new ATOM 0 HB VAL A 19 -4.008 -5.386 3.470 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -4.632 -3.928 5.364 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -2.904 -4.352 5.393 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -3.415 -2.740 4.840 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -5.841 -3.768 3.232 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -4.689 -2.565 2.604 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -5.002 -4.060 1.690 1.00 15.00 H new ATOM 138 N ARG A 20 -0.157 -4.600 3.366 1.00 15.00 N ATOM 139 CA ARG A 20 0.910 -5.413 3.916 1.00 15.00 C ATOM 140 C ARG A 20 1.491 -4.754 5.150 1.00 15.00 C ATOM 141 O ARG A 20 1.663 -3.549 5.190 1.00 15.00 O ATOM 142 CB ARG A 20 2.006 -5.643 2.879 1.00 15.00 C ATOM 143 CG ARG A 20 2.919 -6.802 3.238 1.00 15.00 C ATOM 144 CD ARG A 20 4.137 -6.843 2.343 1.00 15.00 C ATOM 145 NE ARG A 20 3.780 -6.931 0.926 1.00 15.00 N ATOM 146 CZ ARG A 20 4.652 -7.163 -0.050 1.00 15.00 C ATOM 147 NH1 ARG A 20 5.919 -7.448 0.228 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 4.250 -7.126 -1.308 1.00 15.00 N ATOM 0 H ARG A 20 0.136 -3.690 3.009 1.00 15.00 H new ATOM 0 HA ARG A 20 0.492 -6.380 4.195 1.00 15.00 H new ATOM 0 HB2 ARG A 20 1.548 -5.834 1.909 1.00 15.00 H new ATOM 0 HB3 ARG A 20 2.601 -4.735 2.778 1.00 15.00 H new ATOM 0 HG2 ARG A 20 3.233 -6.711 4.278 1.00 15.00 H new ATOM 0 HG3 ARG A 20 2.370 -7.740 3.151 1.00 15.00 H new ATOM 0 HD2 ARG A 20 4.738 -5.949 2.509 1.00 15.00 H new ATOM 0 HD3 ARG A 20 4.756 -7.698 2.614 1.00 15.00 H new ATOM 0 HE ARG A 20 2.800 -6.806 0.672 1.00 15.00 H new ATOM 0 HH11 ARG A 20 6.231 -7.491 1.198 1.00 15.00 H new ATOM 0 HH12 ARG A 20 6.580 -7.624 -0.529 1.00 15.00 H new ATOM 0 HH21 ARG A 20 3.275 -6.920 -1.526 1.00 15.00 H new ATOM 0 HH22 ARG A 20 4.915 -7.303 -2.061 1.00 15.00 H new ATOM 162 N HIS A 21 1.817 -5.556 6.140 1.00 15.00 N ATOM 163 CA HIS A 21 2.357 -5.049 7.394 1.00 15.00 C ATOM 164 C HIS A 21 3.873 -5.179 7.355 1.00 15.00 C ATOM 165 O HIS A 21 4.399 -6.292 7.299 1.00 15.00 O ATOM 166 CB HIS A 21 1.802 -5.861 8.567 1.00 15.00 C ATOM 167 CG HIS A 21 1.171 -5.092 9.703 1.00 15.00 C ATOM 168 ND1 HIS A 21 0.978 -5.689 10.925 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.614 -3.843 9.816 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.337 -4.873 11.727 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.099 -3.750 11.086 1.00 15.00 N ATOM 0 H HIS A 21 1.718 -6.571 6.105 1.00 15.00 H new ATOM 0 HA HIS A 21 2.072 -4.005 7.524 1.00 15.00 H new ATOM 0 HB2 HIS A 21 1.058 -6.555 8.175 1.00 15.00 H new ATOM 0 HB3 HIS A 21 2.614 -6.462 8.976 1.00 15.00 H new ATOM 0 HD1 HIS A 21 1.288 -6.629 11.172 1.00 15.00 H new ATOM 0 HD2 HIS A 21 0.586 -3.079 9.053 1.00 15.00 H new ATOM 0 HE1 HIS A 21 0.052 -5.088 12.746 1.00 15.00 H new ATOM 180 N ALA A 22 4.565 -4.053 7.340 1.00 15.00 N ATOM 181 CA ALA A 22 6.019 -4.054 7.365 1.00 15.00 C ATOM 182 C ALA A 22 6.505 -4.587 8.713 1.00 15.00 C ATOM 183 O ALA A 22 5.730 -4.627 9.667 1.00 15.00 O ATOM 184 CB ALA A 22 6.545 -2.648 7.102 1.00 15.00 C ATOM 0 H ALA A 22 4.144 -3.125 7.311 1.00 15.00 H new ATOM 0 HA ALA A 22 6.401 -4.706 6.580 1.00 15.00 H new ATOM 0 HB1 ALA A 22 7.635 -2.657 7.122 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.203 -2.309 6.124 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.174 -1.971 7.871 1.00 15.00 H new ATOM 190 N PRO A 23 7.781 -5.010 8.820 1.00 15.00 N ATOM 191 CA PRO A 23 8.333 -5.571 10.067 1.00 15.00 C ATOM 192 C PRO A 23 8.263 -4.602 11.253 1.00 15.00 C ATOM 193 O PRO A 23 8.525 -4.981 12.394 1.00 15.00 O ATOM 194 CB PRO A 23 9.792 -5.877 9.716 1.00 15.00 C ATOM 195 CG PRO A 23 9.821 -5.965 8.228 1.00 15.00 C ATOM 196 CD PRO A 23 8.780 -5.003 7.737 1.00 15.00 C ATOM 0 HA PRO A 23 7.762 -6.442 10.390 1.00 15.00 H new ATOM 0 HB2 PRO A 23 10.458 -5.093 10.078 1.00 15.00 H new ATOM 0 HB3 PRO A 23 10.120 -6.810 10.173 1.00 15.00 H new ATOM 0 HG2 PRO A 23 10.806 -5.705 7.841 1.00 15.00 H new ATOM 0 HG3 PRO A 23 9.604 -6.979 7.893 1.00 15.00 H new ATOM 0 HD2 PRO A 23 9.194 -4.008 7.577 1.00 15.00 H new ATOM 0 HD3 PRO A 23 8.349 -5.325 6.789 1.00 15.00 H new ATOM 204 N ASN A 24 7.950 -3.343 10.968 1.00 15.00 N ATOM 205 CA ASN A 24 7.758 -2.336 12.001 1.00 15.00 C ATOM 206 C ASN A 24 6.365 -2.466 12.596 1.00 15.00 C ATOM 207 O ASN A 24 6.039 -1.846 13.606 1.00 15.00 O ATOM 208 CB ASN A 24 7.982 -0.923 11.444 1.00 15.00 C ATOM 209 CG ASN A 24 7.231 -0.665 10.150 1.00 15.00 C ATOM 210 OD1 ASN A 24 6.170 -1.233 9.901 1.00 15.00 O ATOM 211 ND2 ASN A 24 7.783 0.192 9.311 1.00 15.00 N ATOM 0 H ASN A 24 7.823 -2.994 10.018 1.00 15.00 H new ATOM 0 HA ASN A 24 8.495 -2.501 12.787 1.00 15.00 H new ATOM 0 HB2 ASN A 24 7.670 -0.192 12.190 1.00 15.00 H new ATOM 0 HB3 ASN A 24 9.048 -0.771 11.275 1.00 15.00 H new ATOM 0 HD21 ASN A 24 7.328 0.401 8.423 1.00 15.00 H new ATOM 0 HD22 ASN A 24 8.665 0.645 9.551 1.00 15.00 H new ATOM 218 N GLY A 25 5.540 -3.265 11.932 1.00 15.00 N ATOM 219 CA GLY A 25 4.192 -3.489 12.381 1.00 15.00 C ATOM 220 C GLY A 25 3.216 -2.470 11.829 1.00 15.00 C ATOM 221 O GLY A 25 2.196 -2.167 12.449 1.00 15.00 O ATOM 0 H GLY A 25 5.791 -3.765 11.079 1.00 15.00 H new ATOM 0 HA2 GLY A 25 3.875 -4.488 12.083 1.00 15.00 H new ATOM 0 HA3 GLY A 25 4.166 -3.458 13.470 1.00 15.00 H new ATOM 225 N ARG A 26 3.527 -1.934 10.662 1.00 15.00 N ATOM 226 CA ARG A 26 2.662 -0.963 10.010 1.00 15.00 C ATOM 227 C ARG A 26 2.235 -1.470 8.637 1.00 15.00 C ATOM 228 O ARG A 26 3.062 -1.932 7.858 1.00 15.00 O ATOM 229 CB ARG A 26 3.386 0.380 9.868 1.00 15.00 C ATOM 230 CG ARG A 26 3.755 1.032 11.194 1.00 15.00 C ATOM 231 CD ARG A 26 2.544 1.632 11.905 1.00 15.00 C ATOM 232 NE ARG A 26 1.617 0.624 12.431 1.00 15.00 N ATOM 233 CZ ARG A 26 0.357 0.893 12.788 1.00 15.00 C ATOM 234 NH1 ARG A 26 -0.113 2.133 12.690 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 -0.426 -0.072 13.258 1.00 15.00 N ATOM 0 H ARG A 26 4.377 -2.155 10.143 1.00 15.00 H new ATOM 0 HA ARG A 26 1.773 -0.823 10.625 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.294 0.231 9.284 1.00 15.00 H new ATOM 0 HB3 ARG A 26 2.752 1.064 9.303 1.00 15.00 H new ATOM 0 HG2 ARG A 26 4.223 0.291 11.842 1.00 15.00 H new ATOM 0 HG3 ARG A 26 4.494 1.814 11.018 1.00 15.00 H new ATOM 0 HD2 ARG A 26 2.889 2.261 12.726 1.00 15.00 H new ATOM 0 HD3 ARG A 26 2.009 2.280 11.211 1.00 15.00 H new ATOM 0 HE ARG A 26 1.952 -0.334 12.530 1.00 15.00 H new ATOM 0 HH11 ARG A 26 0.488 2.880 12.342 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -1.074 2.337 12.963 1.00 15.00 H new ATOM 0 HH21 ARG A 26 -0.066 -1.022 13.348 1.00 15.00 H new ATOM 0 HH22 ARG A 26 -1.387 0.137 13.529 1.00 15.00 H new ATOM 249 N PRO A 27 0.938 -1.364 8.309 1.00 15.00 N ATOM 250 CA PRO A 27 0.433 -1.748 6.998 1.00 15.00 C ATOM 251 C PRO A 27 0.487 -0.597 6.002 1.00 15.00 C ATOM 252 O PRO A 27 -0.184 0.426 6.146 1.00 15.00 O ATOM 253 CB PRO A 27 -1.029 -2.094 7.283 1.00 15.00 C ATOM 254 CG PRO A 27 -1.404 -1.188 8.408 1.00 15.00 C ATOM 255 CD PRO A 27 -0.149 -1.005 9.224 1.00 15.00 C ATOM 0 HA PRO A 27 1.017 -2.556 6.557 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.657 -1.924 6.408 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -1.144 -3.142 7.560 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.770 -0.232 8.034 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -2.202 -1.622 9.010 1.00 15.00 H new ATOM 0 HD2 PRO A 27 -0.050 0.022 9.575 1.00 15.00 H new ATOM 0 HD3 PRO A 27 -0.153 -1.644 10.107 1.00 15.00 H new ATOM 263 N PHE A 28 1.350 -0.781 5.023 1.00 15.00 N ATOM 264 CA PHE A 28 1.527 0.155 3.941 1.00 15.00 C ATOM 265 C PHE A 28 0.777 -0.354 2.721 1.00 15.00 C ATOM 266 O PHE A 28 0.966 -1.495 2.288 1.00 15.00 O ATOM 267 CB PHE A 28 3.027 0.361 3.642 1.00 15.00 C ATOM 268 CG PHE A 28 3.806 -0.897 3.305 1.00 15.00 C ATOM 269 CD1 PHE A 28 3.873 -1.964 4.193 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.496 -1.001 2.106 1.00 15.00 C ATOM 271 CE1 PHE A 28 4.599 -3.100 3.891 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.221 -2.139 1.803 1.00 15.00 C ATOM 273 CZ PHE A 28 5.272 -3.187 2.694 1.00 15.00 C ATOM 0 H PHE A 28 1.956 -1.599 4.960 1.00 15.00 H new ATOM 0 HA PHE A 28 1.121 1.127 4.222 1.00 15.00 H new ATOM 0 HB2 PHE A 28 3.121 1.059 2.810 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.491 0.833 4.508 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.349 -1.904 5.135 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.467 -0.184 1.401 1.00 15.00 H new ATOM 0 HE1 PHE A 28 4.638 -3.919 4.594 1.00 15.00 H new ATOM 0 HE2 PHE A 28 5.749 -2.206 0.863 1.00 15.00 H new ATOM 0 HZ PHE A 28 5.838 -4.075 2.454 1.00 15.00 H new ATOM 283 N PHE A 29 -0.093 0.482 2.192 1.00 15.00 N ATOM 284 CA PHE A 29 -0.957 0.088 1.101 1.00 15.00 C ATOM 285 C PHE A 29 -0.279 0.379 -0.224 1.00 15.00 C ATOM 286 O PHE A 29 0.002 1.532 -0.561 1.00 15.00 O ATOM 287 CB PHE A 29 -2.314 0.799 1.188 1.00 15.00 C ATOM 288 CG PHE A 29 -3.042 0.552 2.484 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.565 1.069 3.680 1.00 15.00 C ATOM 290 CD2 PHE A 29 -4.194 -0.213 2.505 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.220 0.820 4.869 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.857 -0.459 3.693 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.368 0.055 4.876 1.00 15.00 C ATOM 0 H PHE A 29 -0.220 1.445 2.504 1.00 15.00 H new ATOM 0 HA PHE A 29 -1.142 -0.984 1.173 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.162 1.871 1.065 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.941 0.469 0.360 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.670 1.674 3.680 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.580 -0.623 1.583 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -2.834 1.224 5.793 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.758 -1.054 3.695 1.00 15.00 H new ATOM 0 HZ PHE A 29 -4.882 -0.141 5.805 1.00 15.00 H new ATOM 303 N ILE A 30 0.011 -0.675 -0.962 1.00 15.00 N ATOM 304 CA ILE A 30 0.713 -0.536 -2.219 1.00 15.00 C ATOM 305 C ILE A 30 -0.252 -0.537 -3.384 1.00 15.00 C ATOM 306 O ILE A 30 -1.189 -1.330 -3.429 1.00 15.00 O ATOM 307 CB ILE A 30 1.723 -1.674 -2.458 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.548 -1.940 -1.215 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.645 -1.305 -3.612 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.379 -3.204 -1.288 1.00 15.00 C ATOM 0 H ILE A 30 -0.229 -1.634 -0.712 1.00 15.00 H new ATOM 0 HA ILE A 30 1.244 0.414 -2.155 1.00 15.00 H new ATOM 0 HB ILE A 30 1.168 -2.579 -2.702 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.210 -1.091 -1.042 1.00 15.00 H new ATOM 0 HG13 ILE A 30 1.881 -2.005 -0.355 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.359 -2.111 -3.780 1.00 15.00 H new ATOM 0 HG22 ILE A 30 2.054 -1.150 -4.515 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.183 -0.389 -3.369 1.00 15.00 H new ATOM 0 HD11 ILE A 30 3.940 -3.324 -0.361 1.00 15.00 H new ATOM 0 HD12 ILE A 30 2.723 -4.063 -1.429 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.072 -3.136 -2.126 1.00 15.00 H new ATOM 322 N ASP A 31 0.000 0.347 -4.319 1.00 15.00 N ATOM 323 CA ASP A 31 -0.667 0.318 -5.607 1.00 15.00 C ATOM 324 C ASP A 31 0.271 -0.312 -6.621 1.00 15.00 C ATOM 325 O ASP A 31 1.271 0.286 -7.036 1.00 15.00 O ATOM 326 CB ASP A 31 -1.097 1.710 -6.066 1.00 15.00 C ATOM 327 CG ASP A 31 -1.476 1.734 -7.535 1.00 15.00 C ATOM 328 OD1 ASP A 31 -2.487 1.106 -7.909 1.00 15.00 O ATOM 329 OD2 ASP A 31 -0.758 2.379 -8.328 1.00 15.00 O1- ATOM 0 H ASP A 31 0.672 1.107 -4.213 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.578 -0.273 -5.515 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -1.945 2.043 -5.468 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.286 2.416 -5.890 1.00 15.00 H new ATOM 334 N HIS A 32 -0.048 -1.537 -6.982 1.00 15.00 N ATOM 335 CA HIS A 32 0.825 -2.372 -7.792 1.00 15.00 C ATOM 336 C HIS A 32 0.691 -2.036 -9.270 1.00 15.00 C ATOM 337 O HIS A 32 1.354 -2.635 -10.117 1.00 15.00 O ATOM 338 CB HIS A 32 0.499 -3.850 -7.529 1.00 15.00 C ATOM 339 CG HIS A 32 0.873 -4.305 -6.142 1.00 15.00 C ATOM 340 ND1 HIS A 32 1.381 -5.553 -5.851 1.00 15.00 N ATOM 341 CD2 HIS A 32 0.817 -3.654 -4.955 1.00 15.00 C ATOM 342 CE1 HIS A 32 1.622 -5.633 -4.551 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.286 -4.503 -3.994 1.00 15.00 N ATOM 0 H HIS A 32 -0.925 -1.988 -6.722 1.00 15.00 H new ATOM 0 HA HIS A 32 1.861 -2.180 -7.512 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.568 -4.012 -7.682 1.00 15.00 H new ATOM 0 HB3 HIS A 32 1.023 -4.466 -8.260 1.00 15.00 H new ATOM 0 HD1 HIS A 32 1.545 -6.297 -6.529 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.465 -2.645 -4.797 1.00 15.00 H new ATOM 0 HE1 HIS A 32 2.029 -6.492 -4.038 1.00 15.00 H new ATOM 352 N ASN A 33 -0.153 -1.058 -9.569 1.00 15.00 N ATOM 353 CA ASN A 33 -0.382 -0.641 -10.944 1.00 15.00 C ATOM 354 C ASN A 33 0.589 0.463 -11.343 1.00 15.00 C ATOM 355 O ASN A 33 1.389 0.295 -12.262 1.00 15.00 O ATOM 356 CB ASN A 33 -1.821 -0.151 -11.130 1.00 15.00 C ATOM 357 CG ASN A 33 -2.847 -1.158 -10.650 1.00 15.00 C ATOM 358 OD1 ASN A 33 -3.251 -2.056 -11.387 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.285 -1.005 -9.411 1.00 15.00 N ATOM 0 H ASN A 33 -0.691 -0.538 -8.876 1.00 15.00 H new ATOM 0 HA ASN A 33 -0.217 -1.507 -11.585 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -1.955 0.785 -10.588 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -1.994 0.064 -12.184 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -3.984 -1.645 -9.034 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -2.924 -0.247 -8.832 1.00 15.00 H new ATOM 366 N THR A 34 0.534 1.581 -10.631 1.00 15.00 N ATOM 367 CA THR A 34 1.312 2.756 -10.993 1.00 15.00 C ATOM 368 C THR A 34 2.565 2.891 -10.116 1.00 15.00 C ATOM 369 O THR A 34 3.192 3.952 -10.066 1.00 15.00 O ATOM 370 CB THR A 34 0.438 4.023 -10.873 1.00 15.00 C ATOM 371 OG1 THR A 34 -0.870 3.749 -11.392 1.00 15.00 O ATOM 372 CG2 THR A 34 1.039 5.196 -11.637 1.00 15.00 C ATOM 0 H THR A 34 -0.043 1.698 -9.798 1.00 15.00 H new ATOM 0 HA THR A 34 1.640 2.640 -12.026 1.00 15.00 H new ATOM 0 HB THR A 34 0.384 4.294 -9.819 1.00 15.00 H new ATOM 0 HG1 THR A 34 -1.427 4.552 -11.315 1.00 15.00 H new ATOM 0 HG21 THR A 34 0.395 6.069 -11.529 1.00 15.00 H new ATOM 0 HG22 THR A 34 2.028 5.422 -11.237 1.00 15.00 H new ATOM 0 HG23 THR A 34 1.125 4.937 -12.692 1.00 15.00 H new ATOM 380 N LYS A 35 2.926 1.801 -9.430 1.00 15.00 N ATOM 381 CA LYS A 35 4.153 1.746 -8.623 1.00 15.00 C ATOM 382 C LYS A 35 4.076 2.700 -7.429 1.00 15.00 C ATOM 383 O LYS A 35 5.101 3.060 -6.848 1.00 15.00 O ATOM 384 CB LYS A 35 5.373 2.124 -9.474 1.00 15.00 C ATOM 385 CG LYS A 35 5.553 1.305 -10.742 1.00 15.00 C ATOM 386 CD LYS A 35 6.157 -0.055 -10.451 1.00 15.00 C ATOM 387 CE LYS A 35 6.483 -0.800 -11.734 1.00 15.00 C ATOM 388 NZ LYS A 35 7.156 -2.095 -11.464 1.00 15.00 N1+ ATOM 0 H LYS A 35 2.382 0.938 -9.417 1.00 15.00 H new ATOM 0 HA LYS A 35 4.255 0.724 -8.259 1.00 15.00 H new ATOM 0 HB2 LYS A 35 5.294 3.176 -9.748 1.00 15.00 H new ATOM 0 HB3 LYS A 35 6.269 2.020 -8.863 1.00 15.00 H new ATOM 0 HG2 LYS A 35 4.588 1.177 -11.232 1.00 15.00 H new ATOM 0 HG3 LYS A 35 6.194 1.847 -11.437 1.00 15.00 H new ATOM 0 HD2 LYS A 35 7.064 0.067 -9.858 1.00 15.00 H new ATOM 0 HD3 LYS A 35 5.462 -0.644 -9.853 1.00 15.00 H new ATOM 0 HE2 LYS A 35 5.565 -0.977 -12.294 1.00 15.00 H new ATOM 0 HE3 LYS A 35 7.125 -0.181 -12.361 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 7.543 -2.477 -12.351 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 7.929 -1.949 -10.784 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 6.469 -2.768 -11.068 1.00 15.00 H new ATOM 402 N THR A 36 2.868 3.073 -7.033 1.00 15.00 N ATOM 403 CA THR A 36 2.702 4.084 -5.997 1.00 15.00 C ATOM 404 C THR A 36 2.459 3.430 -4.642 1.00 15.00 C ATOM 405 O THR A 36 1.935 2.326 -4.570 1.00 15.00 O ATOM 406 CB THR A 36 1.555 5.066 -6.330 1.00 15.00 C ATOM 407 OG1 THR A 36 0.332 4.357 -6.562 1.00 15.00 O ATOM 408 CG2 THR A 36 1.894 5.901 -7.556 1.00 15.00 C ATOM 0 H THR A 36 1.997 2.697 -7.407 1.00 15.00 H new ATOM 0 HA THR A 36 3.628 4.658 -5.953 1.00 15.00 H new ATOM 0 HB THR A 36 1.429 5.728 -5.473 1.00 15.00 H new ATOM 0 HG1 THR A 36 0.397 3.859 -7.404 1.00 15.00 H new ATOM 0 HG21 THR A 36 1.072 6.584 -7.770 1.00 15.00 H new ATOM 0 HG22 THR A 36 2.802 6.474 -7.366 1.00 15.00 H new ATOM 0 HG23 THR A 36 2.052 5.244 -8.411 1.00 15.00 H new ATOM 416 N THR A 37 2.878 4.088 -3.575 1.00 15.00 N ATOM 417 CA THR A 37 2.690 3.559 -2.234 1.00 15.00 C ATOM 418 C THR A 37 2.143 4.628 -1.294 1.00 15.00 C ATOM 419 O THR A 37 2.508 5.799 -1.395 1.00 15.00 O ATOM 420 CB THR A 37 4.008 3.000 -1.676 1.00 15.00 C ATOM 421 OG1 THR A 37 5.095 3.870 -2.019 1.00 15.00 O ATOM 422 CG2 THR A 37 4.272 1.602 -2.211 1.00 15.00 C ATOM 0 H THR A 37 3.351 4.991 -3.611 1.00 15.00 H new ATOM 0 HA THR A 37 1.964 2.749 -2.300 1.00 15.00 H new ATOM 0 HB THR A 37 3.924 2.942 -0.591 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.897 3.601 -1.525 1.00 15.00 H new ATOM 0 HG21 THR A 37 5.210 1.227 -1.802 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.458 0.940 -1.917 1.00 15.00 H new ATOM 0 HG23 THR A 37 4.338 1.635 -3.299 1.00 15.00 H new ATOM 430 N THR A 38 1.256 4.225 -0.395 1.00 15.00 N ATOM 431 CA THR A 38 0.637 5.153 0.535 1.00 15.00 C ATOM 432 C THR A 38 0.283 4.453 1.846 1.00 15.00 C ATOM 433 O THR A 38 0.041 3.252 1.867 1.00 15.00 O ATOM 434 CB THR A 38 -0.621 5.806 -0.075 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.175 6.755 0.840 1.00 15.00 O ATOM 436 CG2 THR A 38 -1.673 4.765 -0.425 1.00 15.00 C ATOM 0 H THR A 38 0.949 3.258 -0.292 1.00 15.00 H new ATOM 0 HA THR A 38 1.362 5.940 0.742 1.00 15.00 H new ATOM 0 HB THR A 38 -0.320 6.312 -0.992 1.00 15.00 H new ATOM 0 HG1 THR A 38 -1.477 7.547 0.347 1.00 15.00 H new ATOM 0 HG21 THR A 38 -2.546 5.259 -0.852 1.00 15.00 H new ATOM 0 HG22 THR A 38 -1.262 4.062 -1.150 1.00 15.00 H new ATOM 0 HG23 THR A 38 -1.966 4.226 0.476 1.00 15.00 H new ATOM 444 N TRP A 39 0.294 5.195 2.945 1.00 15.00 N ATOM 445 CA TRP A 39 -0.044 4.624 4.246 1.00 15.00 C ATOM 446 C TRP A 39 -1.533 4.735 4.500 1.00 15.00 C ATOM 447 O TRP A 39 -2.059 4.167 5.458 1.00 15.00 O ATOM 448 CB TRP A 39 0.686 5.347 5.373 1.00 15.00 C ATOM 449 CG TRP A 39 2.160 5.427 5.187 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.845 6.451 4.612 1.00 15.00 C ATOM 451 CD2 TRP A 39 3.126 4.455 5.586 1.00 15.00 C ATOM 452 NE1 TRP A 39 4.194 6.180 4.631 1.00 15.00 N ATOM 453 CE2 TRP A 39 4.390 4.955 5.228 1.00 15.00 C ATOM 454 CE3 TRP A 39 3.043 3.209 6.215 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.565 4.247 5.482 1.00 15.00 C ATOM 456 CZ3 TRP A 39 4.204 2.511 6.465 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.451 3.029 6.103 1.00 15.00 C ATOM 0 H TRP A 39 0.531 6.187 2.965 1.00 15.00 H new ATOM 0 HA TRP A 39 0.260 3.578 4.228 1.00 15.00 H new ATOM 0 HB2 TRP A 39 0.286 6.357 5.462 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.476 4.837 6.313 1.00 15.00 H new ATOM 0 HD1 TRP A 39 2.397 7.344 4.202 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.927 6.786 4.264 1.00 15.00 H new ATOM 0 HE3 TRP A 39 2.085 2.801 6.500 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.529 4.643 5.200 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 4.150 1.547 6.949 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.343 2.459 6.317 1.00 15.00 H new ATOM 468 N GLU A 40 -2.203 5.492 3.654 1.00 15.00 N ATOM 469 CA GLU A 40 -3.605 5.769 3.852 1.00 15.00 C ATOM 470 C GLU A 40 -4.448 4.784 3.052 1.00 15.00 C ATOM 471 O GLU A 40 -3.970 4.180 2.091 1.00 15.00 O ATOM 472 CB GLU A 40 -3.890 7.239 3.508 1.00 15.00 C ATOM 473 CG GLU A 40 -3.735 7.623 2.042 1.00 15.00 C ATOM 474 CD GLU A 40 -4.912 7.222 1.176 1.00 15.00 C ATOM 475 OE1 GLU A 40 -6.063 7.378 1.633 1.00 15.00 O ATOM 476 OE2 GLU A 40 -4.692 6.784 0.027 1.00 15.00 O1- ATOM 0 H GLU A 40 -1.796 5.924 2.824 1.00 15.00 H new ATOM 0 HA GLU A 40 -3.880 5.630 4.898 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -4.908 7.474 3.819 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.223 7.866 4.100 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -3.595 8.702 1.972 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -2.831 7.158 1.648 1.00 15.00 H new ATOM 483 N ASP A 41 -5.697 4.630 3.451 1.00 15.00 N ATOM 484 CA ASP A 41 -6.533 3.558 2.931 1.00 15.00 C ATOM 485 C ASP A 41 -7.705 4.103 2.126 1.00 15.00 C ATOM 486 O ASP A 41 -8.559 4.822 2.656 1.00 15.00 O ATOM 487 CB ASP A 41 -7.042 2.696 4.089 1.00 15.00 C ATOM 488 CG ASP A 41 -7.962 1.573 3.645 1.00 15.00 C ATOM 489 OD1 ASP A 41 -7.936 1.204 2.458 1.00 15.00 O ATOM 490 OD2 ASP A 41 -8.712 1.049 4.499 1.00 15.00 O1- ATOM 0 H ASP A 41 -6.157 5.232 4.133 1.00 15.00 H new ATOM 0 HA ASP A 41 -5.928 2.949 2.260 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -6.189 2.270 4.617 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -7.572 3.331 4.799 1.00 15.00 H new ATOM 495 N PRO A 42 -7.765 3.749 0.831 1.00 15.00 N ATOM 496 CA PRO A 42 -8.865 4.134 -0.060 1.00 15.00 C ATOM 497 C PRO A 42 -10.203 3.547 0.387 1.00 15.00 C ATOM 498 O PRO A 42 -11.268 3.991 -0.042 1.00 15.00 O ATOM 499 CB PRO A 42 -8.460 3.544 -1.419 1.00 15.00 C ATOM 500 CG PRO A 42 -7.475 2.475 -1.096 1.00 15.00 C ATOM 501 CD PRO A 42 -6.748 2.948 0.129 1.00 15.00 C ATOM 0 HA PRO A 42 -9.009 5.214 -0.076 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -9.323 3.139 -1.947 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -8.020 4.304 -2.064 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -7.976 1.524 -0.911 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -6.784 2.316 -1.924 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -6.400 2.114 0.739 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.872 3.543 -0.127 1.00 15.00 H new ATOM 509 N ARG A 43 -10.135 2.529 1.237 1.00 15.00 N ATOM 510 CA ARG A 43 -11.325 1.867 1.753 1.00 15.00 C ATOM 511 C ARG A 43 -11.982 2.703 2.851 1.00 15.00 C ATOM 512 O ARG A 43 -13.184 2.588 3.101 1.00 15.00 O ATOM 513 CB ARG A 43 -10.949 0.478 2.283 1.00 15.00 C ATOM 514 CG ARG A 43 -12.011 -0.184 3.142 1.00 15.00 C ATOM 515 CD ARG A 43 -11.485 -1.466 3.766 1.00 15.00 C ATOM 516 NE ARG A 43 -10.263 -1.244 4.542 1.00 15.00 N ATOM 517 CZ ARG A 43 -9.781 -2.112 5.431 1.00 15.00 C ATOM 518 NH1 ARG A 43 -10.429 -3.240 5.680 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -8.653 -1.852 6.078 1.00 15.00 N ATOM 0 H ARG A 43 -9.258 2.142 1.586 1.00 15.00 H new ATOM 0 HA ARG A 43 -12.047 1.758 0.943 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -10.730 -0.172 1.436 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -10.031 0.563 2.865 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -12.329 0.503 3.926 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -12.889 -0.404 2.535 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -12.251 -1.894 4.413 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -11.287 -2.195 2.981 1.00 15.00 H new ATOM 0 HE ARG A 43 -9.751 -0.374 4.393 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -11.300 -3.447 5.191 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -10.057 -3.902 6.361 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -8.149 -0.984 5.896 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -8.289 -2.520 6.757 1.00 15.00 H new ATOM 533 N LEU A 44 -11.193 3.550 3.502 1.00 15.00 N ATOM 534 CA LEU A 44 -11.693 4.367 4.605 1.00 15.00 C ATOM 535 C LEU A 44 -12.498 5.547 4.097 1.00 15.00 C ATOM 536 O LEU A 44 -13.145 6.262 4.862 1.00 15.00 O ATOM 537 CB LEU A 44 -10.548 4.842 5.501 1.00 15.00 C ATOM 538 CG LEU A 44 -9.826 3.740 6.277 1.00 15.00 C ATOM 539 CD1 LEU A 44 -8.700 4.326 7.112 1.00 15.00 C ATOM 540 CD2 LEU A 44 -10.802 2.980 7.161 1.00 15.00 C ATOM 0 H LEU A 44 -10.206 3.690 3.287 1.00 15.00 H new ATOM 0 HA LEU A 44 -12.356 3.740 5.202 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -9.819 5.366 4.883 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -10.942 5.567 6.213 1.00 15.00 H new ATOM 0 HG LEU A 44 -9.396 3.041 5.559 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -8.198 3.527 7.657 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -7.984 4.825 6.459 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -9.109 5.047 7.820 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -10.269 2.200 7.705 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -11.262 3.668 7.871 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -11.576 2.526 6.542 1.00 15.00 H new ATOM 552 N LYS A 45 -12.435 5.742 2.806 1.00 15.00 N ATOM 553 CA LYS A 45 -13.158 6.817 2.152 1.00 15.00 C ATOM 554 C LYS A 45 -14.398 6.240 1.483 1.00 15.00 C ATOM 555 O LYS A 45 -15.483 6.288 2.092 1.00 15.00 O ATOM 556 CB LYS A 45 -12.253 7.517 1.129 1.00 15.00 C ATOM 557 CG LYS A 45 -12.689 8.934 0.766 1.00 15.00 C ATOM 558 CD LYS A 45 -13.837 8.966 -0.236 1.00 15.00 C ATOM 559 CE LYS A 45 -13.419 8.412 -1.589 1.00 15.00 C ATOM 560 NZ LYS A 45 -14.007 7.072 -1.852 1.00 15.00 N1+ ATOM 0 H LYS A 45 -11.883 5.164 2.173 1.00 15.00 H new ATOM 0 HA LYS A 45 -13.465 7.561 2.887 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -11.238 7.552 1.525 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -12.220 6.916 0.220 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -12.991 9.459 1.672 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -11.838 9.475 0.353 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -14.674 8.386 0.152 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -14.187 9.991 -0.355 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -13.727 9.103 -2.374 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -12.332 8.345 -1.632 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -14.146 6.949 -2.875 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -13.364 6.335 -1.499 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -14.923 6.994 -1.366 1.00 15.00 H new ATOM 575 N GLN B 112 7.950 10.323 5.093 1.00 15.00 N ATOM 576 CA GLN B 112 7.694 8.911 5.458 1.00 15.00 C ATOM 577 C GLN B 112 7.281 8.124 4.217 1.00 15.00 C ATOM 578 O GLN B 112 6.163 8.269 3.720 1.00 15.00 O ATOM 579 CB GLN B 112 6.605 8.834 6.538 1.00 15.00 C ATOM 580 CG GLN B 112 6.349 7.431 7.068 1.00 15.00 C ATOM 581 CD GLN B 112 5.339 7.409 8.204 1.00 15.00 C ATOM 582 OE1 GLN B 112 4.599 6.438 8.376 1.00 15.00 O ATOM 583 NE2 GLN B 112 5.306 8.473 8.996 1.00 15.00 N ATOM 0 HA GLN B 112 8.607 8.472 5.861 1.00 15.00 H new ATOM 0 HB2 GLN B 112 6.888 9.478 7.370 1.00 15.00 H new ATOM 0 HB3 GLN B 112 5.676 9.231 6.130 1.00 15.00 H new ATOM 0 HG2 GLN B 112 5.990 6.800 6.255 1.00 15.00 H new ATOM 0 HG3 GLN B 112 7.289 7.001 7.414 1.00 15.00 H new ATOM 0 HE21 GLN B 112 5.934 9.258 8.822 1.00 15.00 H new ATOM 0 HE22 GLN B 112 4.653 8.506 9.779 1.00 15.00 H new ATOM 592 N ILE B 113 8.194 7.303 3.706 1.00 15.00 N ATOM 593 CA ILE B 113 7.972 6.616 2.439 1.00 15.00 C ATOM 594 C ILE B 113 7.694 5.125 2.638 1.00 15.00 C ATOM 595 O ILE B 113 8.473 4.415 3.279 1.00 15.00 O ATOM 596 CB ILE B 113 9.154 6.793 1.442 1.00 15.00 C ATOM 597 CG1 ILE B 113 10.485 6.245 2.000 1.00 15.00 C ATOM 598 CG2 ILE B 113 9.300 8.256 1.056 1.00 15.00 C ATOM 599 CD1 ILE B 113 11.149 7.118 3.049 1.00 15.00 C ATOM 0 H ILE B 113 9.090 7.098 4.148 1.00 15.00 H new ATOM 0 HA ILE B 113 7.090 7.087 2.006 1.00 15.00 H new ATOM 0 HB ILE B 113 8.918 6.207 0.554 1.00 15.00 H new ATOM 0 HG12 ILE B 113 10.303 5.260 2.431 1.00 15.00 H new ATOM 0 HG13 ILE B 113 11.180 6.107 1.171 1.00 15.00 H new ATOM 0 HG21 ILE B 113 10.130 8.367 0.358 1.00 15.00 H new ATOM 0 HG22 ILE B 113 8.380 8.601 0.584 1.00 15.00 H new ATOM 0 HG23 ILE B 113 9.495 8.850 1.949 1.00 15.00 H new ATOM 0 HD11 ILE B 113 12.076 6.649 3.379 1.00 15.00 H new ATOM 0 HD12 ILE B 113 11.369 8.096 2.622 1.00 15.00 H new ATOM 0 HD13 ILE B 113 10.479 7.237 3.901 1.00 15.00 H new ATOM 611 N PRO B 114 6.562 4.638 2.105 1.00 15.00 N ATOM 612 CA PRO B 114 6.219 3.221 2.139 1.00 15.00 C ATOM 613 C PRO B 114 6.869 2.438 0.992 1.00 15.00 C ATOM 614 O PRO B 114 6.786 2.845 -0.168 1.00 15.00 O ATOM 615 CB PRO B 114 4.697 3.223 2.001 1.00 15.00 C ATOM 616 CG PRO B 114 4.349 4.494 1.300 1.00 15.00 C ATOM 617 CD PRO B 114 5.517 5.439 1.444 1.00 15.00 C ATOM 0 HA PRO B 114 6.574 2.734 3.047 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.356 2.358 1.433 1.00 15.00 H new ATOM 0 HB3 PRO B 114 4.217 3.172 2.978 1.00 15.00 H new ATOM 0 HG2 PRO B 114 4.140 4.304 0.247 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.448 4.932 1.730 1.00 15.00 H new ATOM 0 HD2 PRO B 114 5.852 5.806 0.474 1.00 15.00 H new ATOM 0 HD3 PRO B 114 5.250 6.312 2.040 1.00 15.00 H new ATOM 625 N PRO B 115 7.555 1.325 1.307 1.00 15.00 N ATOM 626 CA PRO B 115 8.173 0.446 0.294 1.00 15.00 C ATOM 627 C PRO B 115 7.193 -0.064 -0.766 1.00 15.00 C ATOM 628 O PRO B 115 6.135 -0.585 -0.432 1.00 15.00 O ATOM 629 CB PRO B 115 8.659 -0.746 1.116 1.00 15.00 C ATOM 630 CG PRO B 115 8.856 -0.223 2.490 1.00 15.00 C ATOM 631 CD PRO B 115 7.814 0.842 2.681 1.00 15.00 C ATOM 0 HA PRO B 115 8.943 0.985 -0.259 1.00 15.00 H new ATOM 0 HB2 PRO B 115 7.929 -1.555 1.105 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.588 -1.149 0.712 1.00 15.00 H new ATOM 0 HG2 PRO B 115 8.743 -1.016 3.229 1.00 15.00 H new ATOM 0 HG3 PRO B 115 9.859 0.186 2.612 1.00 15.00 H new ATOM 0 HD2 PRO B 115 6.911 0.442 3.142 1.00 15.00 H new ATOM 0 HD3 PRO B 115 8.173 1.643 3.327 1.00 15.00 H new ATOM 639 N PRO B 116 7.512 0.115 -2.060 1.00 15.00 N ATOM 640 CA PRO B 116 6.863 -0.512 -3.151 1.00 15.00 C ATOM 641 C PRO B 116 6.706 -1.971 -3.029 1.00 15.00 C ATOM 642 O PRO B 116 7.153 -2.680 -2.127 1.00 15.00 O ATOM 643 CB PRO B 116 7.781 -0.248 -4.367 1.00 15.00 C ATOM 644 CG PRO B 116 8.990 0.304 -3.763 1.00 15.00 C ATOM 645 CD PRO B 116 8.437 1.043 -2.616 1.00 15.00 C ATOM 0 HA PRO B 116 5.853 -0.109 -3.223 1.00 15.00 H new ATOM 0 HB2 PRO B 116 7.990 -1.164 -4.919 1.00 15.00 H new ATOM 0 HB3 PRO B 116 7.327 0.451 -5.069 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.685 -0.476 -3.451 1.00 15.00 H new ATOM 0 HG3 PRO B 116 9.530 0.957 -4.449 1.00 15.00 H new ATOM 0 HD2 PRO B 116 9.212 1.319 -1.901 1.00 15.00 H new ATOM 0 HD3 PRO B 116 7.947 1.966 -2.927 1.00 15.00 H new ATOM 653 N TYR B 117 6.132 -2.338 -4.069 1.00 15.00 N ATOM 654 CA TYR B 117 5.759 -3.713 -4.356 1.00 15.00 C ATOM 655 C TYR B 117 6.861 -4.409 -5.154 1.00 15.00 C ATOM 656 O TYR B 117 7.457 -3.818 -6.061 1.00 15.00 O ATOM 657 CB TYR B 117 4.430 -3.758 -5.124 1.00 15.00 C ATOM 658 CG TYR B 117 4.560 -3.694 -6.632 1.00 15.00 C ATOM 659 CD1 TYR B 117 4.599 -2.480 -7.311 1.00 15.00 C ATOM 660 CD2 TYR B 117 4.649 -4.864 -7.378 1.00 15.00 C ATOM 661 CE1 TYR B 117 4.726 -2.443 -8.684 1.00 15.00 C ATOM 662 CE2 TYR B 117 4.775 -4.831 -8.748 1.00 15.00 C ATOM 663 CZ TYR B 117 4.814 -3.620 -9.396 1.00 15.00 C ATOM 664 OH TYR B 117 4.952 -3.586 -10.761 1.00 15.00 O ATOM 0 H TYR B 117 5.875 -1.689 -4.813 1.00 15.00 H new ATOM 0 HA TYR B 117 5.630 -4.241 -3.411 1.00 15.00 H new ATOM 0 HB2 TYR B 117 3.905 -4.675 -4.858 1.00 15.00 H new ATOM 0 HB3 TYR B 117 3.808 -2.927 -4.792 1.00 15.00 H new ATOM 0 HD1 TYR B 117 4.529 -1.556 -6.756 1.00 15.00 H new ATOM 0 HD2 TYR B 117 4.619 -5.818 -6.872 1.00 15.00 H new ATOM 0 HE1 TYR B 117 4.756 -1.495 -9.200 1.00 15.00 H new ATOM 0 HE2 TYR B 117 4.843 -5.751 -9.310 1.00 15.00 H new ATOM 0 HH TYR B 117 5.001 -4.501 -11.108 1.00 15.00 H new ATOM 674 N VAL B 118 7.127 -5.660 -4.816 1.00 15.00 N ATOM 675 CA VAL B 118 8.041 -6.479 -5.595 1.00 15.00 C ATOM 676 C VAL B 118 7.237 -7.500 -6.394 1.00 15.00 C ATOM 677 O VAL B 118 7.475 -7.724 -7.581 1.00 15.00 O ATOM 678 CB VAL B 118 9.061 -7.214 -4.696 1.00 15.00 C ATOM 679 CG1 VAL B 118 10.058 -7.992 -5.538 1.00 15.00 C ATOM 680 CG2 VAL B 118 9.781 -6.231 -3.786 1.00 15.00 C ATOM 0 H VAL B 118 6.723 -6.131 -4.007 1.00 15.00 H new ATOM 0 HA VAL B 118 8.600 -5.824 -6.264 1.00 15.00 H new ATOM 0 HB VAL B 118 8.516 -7.922 -4.072 1.00 15.00 H new ATOM 0 HG11 VAL B 118 10.766 -8.501 -4.885 1.00 15.00 H new ATOM 0 HG12 VAL B 118 9.528 -8.728 -6.142 1.00 15.00 H new ATOM 0 HG13 VAL B 118 10.596 -7.306 -6.192 1.00 15.00 H new ATOM 0 HG21 VAL B 118 10.494 -6.769 -3.162 1.00 15.00 H new ATOM 0 HG22 VAL B 118 10.311 -5.496 -4.392 1.00 15.00 H new ATOM 0 HG23 VAL B 118 9.054 -5.723 -3.152 1.00 15.00 H new ATOM 690 N GLU B 119 6.268 -8.092 -5.719 1.00 15.00 N ATOM 691 CA GLU B 119 5.372 -9.068 -6.313 1.00 15.00 C ATOM 692 C GLU B 119 4.141 -8.378 -6.903 1.00 15.00 C ATOM 693 O GLU B 119 3.463 -7.611 -6.217 1.00 15.00 O ATOM 694 CB GLU B 119 4.954 -10.118 -5.267 1.00 15.00 C ATOM 695 CG GLU B 119 4.578 -9.544 -3.898 1.00 15.00 C ATOM 696 CD GLU B 119 5.783 -9.104 -3.085 1.00 15.00 C ATOM 697 OE1 GLU B 119 6.439 -9.968 -2.468 1.00 15.00 O ATOM 698 OE2 GLU B 119 6.070 -7.884 -3.061 1.00 15.00 O1- ATOM 0 H GLU B 119 6.079 -7.907 -4.734 1.00 15.00 H new ATOM 0 HA GLU B 119 5.900 -9.575 -7.121 1.00 15.00 H new ATOM 0 HB2 GLU B 119 4.105 -10.680 -5.656 1.00 15.00 H new ATOM 0 HB3 GLU B 119 5.772 -10.826 -5.136 1.00 15.00 H new ATOM 0 HG2 GLU B 119 3.911 -8.693 -4.038 1.00 15.00 H new ATOM 0 HG3 GLU B 119 4.023 -10.295 -3.336 1.00 15.00 H new