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 Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HE2:sc= -9.13! C(o=-9.1!,f=-4!) USER MOD Single : A 24 ASN : amide:sc= -0.936 K(o=-0.94,f=-7.7!) USER MOD Single : A 32 HIS : no HE2:sc= -5.89! C(o=-5.9!,f=-6.9!) USER MOD Single : A 33 ASN : amide:sc= 2.2 K(o=2.2,f=-0.05) USER MOD Single : A 34 THR OG1 : rot 78:sc= 0.359 USER MOD Single : A 35 LYS NZ :NH3+ -147:sc= 0.695 (180deg=0.201) USER MOD Single : A 36 THR OG1 : rot -67:sc= 0.00201 USER MOD Single : A 37 THR OG1 : rot 169:sc= 1.11 USER MOD Single : A 38 THR OG1 : rot -178:sc= 0.309 USER MOD Single : A 45 LYS NZ :NH3+ 177:sc= 0.684 (180deg=0.598) USER MOD Single : B 112 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.11) USER MOD Single : B 117 TYR OH : rot 180:sc= -0.0779 USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 13 -10.489 -5.159 -1.443 1.00 15.00 N ATOM 22 CA LEU A 13 -9.770 -3.987 -1.937 1.00 15.00 C ATOM 23 C LEU A 13 -9.727 -3.953 -3.460 1.00 15.00 C ATOM 24 O LEU A 13 -9.814 -4.991 -4.123 1.00 15.00 O ATOM 25 CB LEU A 13 -8.330 -3.953 -1.405 1.00 15.00 C ATOM 26 CG LEU A 13 -8.161 -3.518 0.050 1.00 15.00 C ATOM 27 CD1 LEU A 13 -8.337 -4.698 0.993 1.00 15.00 C ATOM 28 CD2 LEU A 13 -6.803 -2.863 0.241 1.00 15.00 C ATOM 0 HA LEU A 13 -10.315 -3.115 -1.575 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -7.899 -4.948 -1.518 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -7.748 -3.280 -2.034 1.00 15.00 H new ATOM 0 HG LEU A 13 -8.934 -2.788 0.289 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -8.212 -4.363 2.023 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -9.335 -5.119 0.867 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -7.591 -5.459 0.766 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -6.690 -2.556 1.281 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -6.017 -3.574 -0.015 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -6.726 -1.989 -0.406 1.00 15.00 H new ATOM 40 N PRO A 14 -9.593 -2.743 -4.028 1.00 15.00 N ATOM 41 CA PRO A 14 -9.306 -2.519 -5.441 1.00 15.00 C ATOM 42 C PRO A 14 -8.159 -3.305 -5.989 1.00 15.00 C ATOM 43 O PRO A 14 -7.199 -3.662 -5.308 1.00 15.00 O ATOM 44 CB PRO A 14 -8.978 -1.062 -5.508 1.00 15.00 C ATOM 45 CG PRO A 14 -9.894 -0.507 -4.542 1.00 15.00 C ATOM 46 CD PRO A 14 -9.770 -1.436 -3.357 1.00 15.00 C ATOM 0 HA PRO A 14 -10.158 -2.837 -6.042 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.939 -0.865 -5.246 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -9.138 -0.653 -6.505 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -9.627 0.516 -4.278 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.914 -0.481 -4.926 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.921 -1.182 -2.723 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.658 -1.416 -2.725 1.00 15.00 H new ATOM 54 N LYS A 15 -8.307 -3.543 -7.245 1.00 15.00 N ATOM 55 CA LYS A 15 -7.406 -4.409 -8.002 1.00 15.00 C ATOM 56 C LYS A 15 -6.000 -3.830 -8.030 1.00 15.00 C ATOM 57 O LYS A 15 -5.787 -2.699 -8.465 1.00 15.00 O ATOM 58 CB LYS A 15 -7.902 -4.614 -9.436 1.00 15.00 C ATOM 59 CG LYS A 15 -9.119 -5.517 -9.564 1.00 15.00 C ATOM 60 CD LYS A 15 -10.359 -4.880 -8.965 1.00 15.00 C ATOM 61 CE LYS A 15 -11.617 -5.644 -9.333 1.00 15.00 C ATOM 62 NZ LYS A 15 -12.821 -5.061 -8.688 1.00 15.00 N1+ ATOM 0 H LYS A 15 -9.062 -3.146 -7.804 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.387 -5.376 -7.499 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -8.141 -3.641 -9.866 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -7.091 -5.034 -10.030 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -9.297 -5.740 -10.616 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -8.921 -6.466 -9.066 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -10.261 -4.842 -7.880 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -10.444 -3.851 -9.313 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -11.744 -5.636 -10.416 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -11.511 -6.686 -9.032 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -13.661 -5.609 -8.962 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -12.710 -5.091 -7.654 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -12.936 -4.074 -8.995 1.00 15.00 H new ATOM 76 N GLY A 16 -5.051 -4.625 -7.570 1.00 15.00 N ATOM 77 CA GLY A 16 -3.665 -4.197 -7.503 1.00 15.00 C ATOM 78 C GLY A 16 -3.337 -3.488 -6.204 1.00 15.00 C ATOM 79 O GLY A 16 -2.188 -3.128 -5.967 1.00 15.00 O ATOM 0 H GLY A 16 -5.216 -5.575 -7.236 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -3.015 -5.065 -7.613 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.453 -3.531 -8.340 1.00 15.00 H new ATOM 83 N TRP A 17 -4.341 -3.286 -5.363 1.00 15.00 N ATOM 84 CA TRP A 17 -4.122 -2.679 -4.060 1.00 15.00 C ATOM 85 C TRP A 17 -3.828 -3.754 -3.034 1.00 15.00 C ATOM 86 O TRP A 17 -4.682 -4.579 -2.715 1.00 15.00 O ATOM 87 CB TRP A 17 -5.332 -1.864 -3.618 1.00 15.00 C ATOM 88 CG TRP A 17 -5.456 -0.537 -4.301 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.856 -0.304 -5.587 1.00 15.00 C ATOM 90 CD2 TRP A 17 -5.181 0.746 -3.727 1.00 15.00 C ATOM 91 NE1 TRP A 17 -5.884 1.044 -5.832 1.00 15.00 N ATOM 92 CE2 TRP A 17 -5.460 1.710 -4.713 1.00 15.00 C ATOM 93 CE3 TRP A 17 -4.734 1.175 -2.473 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -5.309 3.075 -4.485 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -4.582 2.530 -2.250 1.00 15.00 C ATOM 96 CH2 TRP A 17 -4.868 3.465 -3.252 1.00 15.00 C ATOM 0 H TRP A 17 -5.311 -3.533 -5.559 1.00 15.00 H new ATOM 0 HA TRP A 17 -3.269 -2.005 -4.141 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -6.236 -2.444 -3.806 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -5.275 -1.703 -2.541 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -6.112 -1.070 -6.304 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -6.174 1.481 -6.707 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -4.512 0.461 -1.694 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -5.532 3.799 -5.255 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -4.237 2.874 -1.286 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -4.737 4.517 -3.046 1.00 15.00 H new ATOM 107 N GLU A 18 -2.610 -3.738 -2.531 1.00 15.00 N ATOM 108 CA GLU A 18 -2.150 -4.764 -1.617 1.00 15.00 C ATOM 109 C GLU A 18 -1.898 -4.221 -0.234 1.00 15.00 C ATOM 110 O GLU A 18 -1.471 -3.085 -0.060 1.00 15.00 O ATOM 111 CB GLU A 18 -0.875 -5.394 -2.142 1.00 15.00 C ATOM 112 CG GLU A 18 -1.118 -6.598 -3.021 1.00 15.00 C ATOM 113 CD GLU A 18 -1.804 -7.720 -2.272 1.00 15.00 C ATOM 114 OE1 GLU A 18 -1.109 -8.470 -1.559 1.00 15.00 O1- ATOM 115 OE2 GLU A 18 -3.043 -7.837 -2.365 1.00 15.00 O ATOM 0 H GLU A 18 -1.917 -3.020 -2.742 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.941 -5.511 -1.549 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.316 -4.648 -2.707 1.00 15.00 H new ATOM 0 HB3 GLU A 18 -0.251 -5.689 -1.299 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -1.729 -6.306 -3.875 1.00 15.00 H new ATOM 0 HG3 GLU A 18 -0.167 -6.955 -3.417 1.00 15.00 H new ATOM 122 N VAL A 19 -2.114 -5.077 0.736 1.00 15.00 N ATOM 123 CA VAL A 19 -1.896 -4.740 2.134 1.00 15.00 C ATOM 124 C VAL A 19 -0.828 -5.644 2.720 1.00 15.00 C ATOM 125 O VAL A 19 -1.048 -6.845 2.899 1.00 15.00 O ATOM 126 CB VAL A 19 -3.177 -4.896 2.983 1.00 15.00 C ATOM 127 CG1 VAL A 19 -3.012 -4.213 4.331 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.392 -4.362 2.247 1.00 15.00 C ATOM 0 H VAL A 19 -2.446 -6.029 0.584 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.586 -3.695 2.162 1.00 15.00 H new ATOM 0 HB VAL A 19 -3.339 -5.960 3.157 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -3.925 -4.334 4.914 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -2.176 -4.663 4.867 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -2.816 -3.151 4.179 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -5.278 -4.486 2.870 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -4.248 -3.304 2.027 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -4.524 -4.912 1.315 1.00 15.00 H new ATOM 138 N ARG A 20 0.334 -5.084 2.995 1.00 15.00 N ATOM 139 CA ARG A 20 1.395 -5.840 3.626 1.00 15.00 C ATOM 140 C ARG A 20 1.891 -5.107 4.859 1.00 15.00 C ATOM 141 O ARG A 20 1.875 -3.889 4.905 1.00 15.00 O ATOM 142 CB ARG A 20 2.549 -6.101 2.654 1.00 15.00 C ATOM 143 CG ARG A 20 3.535 -7.125 3.199 1.00 15.00 C ATOM 144 CD ARG A 20 4.551 -7.529 2.161 1.00 15.00 C ATOM 145 NE ARG A 20 3.915 -8.192 1.023 1.00 15.00 N ATOM 146 CZ ARG A 20 4.566 -8.748 0.005 1.00 15.00 C ATOM 147 NH1 ARG A 20 5.895 -8.724 -0.054 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 3.874 -9.333 -0.960 1.00 15.00 N ATOM 0 H ARG A 20 0.566 -4.112 2.792 1.00 15.00 H new ATOM 0 HA ARG A 20 0.992 -6.808 3.925 1.00 15.00 H new ATOM 0 HB2 ARG A 20 2.149 -6.453 1.703 1.00 15.00 H new ATOM 0 HB3 ARG A 20 3.072 -5.166 2.453 1.00 15.00 H new ATOM 0 HG2 ARG A 20 4.047 -6.711 4.067 1.00 15.00 H new ATOM 0 HG3 ARG A 20 2.993 -8.007 3.540 1.00 15.00 H new ATOM 0 HD2 ARG A 20 5.091 -6.647 1.815 1.00 15.00 H new ATOM 0 HD3 ARG A 20 5.286 -8.197 2.610 1.00 15.00 H new ATOM 0 HE ARG A 20 2.896 -8.231 1.009 1.00 15.00 H new ATOM 0 HH11 ARG A 20 6.430 -8.274 0.689 1.00 15.00 H new ATOM 0 HH12 ARG A 20 6.378 -9.155 -0.842 1.00 15.00 H new ATOM 0 HH21 ARG A 20 2.855 -9.353 -0.917 1.00 15.00 H new ATOM 0 HH22 ARG A 20 4.360 -9.764 -1.747 1.00 15.00 H new ATOM 162 N HIS A 21 2.359 -5.857 5.837 1.00 15.00 N ATOM 163 CA HIS A 21 2.781 -5.290 7.116 1.00 15.00 C ATOM 164 C HIS A 21 4.304 -5.237 7.155 1.00 15.00 C ATOM 165 O HIS A 21 4.963 -6.276 7.185 1.00 15.00 O ATOM 166 CB HIS A 21 2.278 -6.162 8.276 1.00 15.00 C ATOM 167 CG HIS A 21 1.443 -5.490 9.348 1.00 15.00 C ATOM 168 ND1 HIS A 21 1.050 -6.186 10.472 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.907 -4.233 9.496 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.322 -5.414 11.250 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.219 -4.231 10.686 1.00 15.00 N ATOM 0 H HIS A 21 2.460 -6.870 5.775 1.00 15.00 H new ATOM 0 HA HIS A 21 2.365 -4.288 7.219 1.00 15.00 H new ATOM 0 HB2 HIS A 21 1.690 -6.977 7.853 1.00 15.00 H new ATOM 0 HB3 HIS A 21 3.145 -6.612 8.759 1.00 15.00 H new ATOM 0 HD1 HIS A 21 1.289 -7.157 10.671 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.007 -3.406 8.809 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.117 -5.704 12.193 1.00 15.00 H new ATOM 180 N ALA A 22 4.853 -4.036 7.111 1.00 15.00 N ATOM 181 CA ALA A 22 6.292 -3.844 7.199 1.00 15.00 C ATOM 182 C ALA A 22 6.799 -4.309 8.564 1.00 15.00 C ATOM 183 O ALA A 22 6.014 -4.397 9.507 1.00 15.00 O ATOM 184 CB ALA A 22 6.635 -2.381 6.958 1.00 15.00 C ATOM 0 H ALA A 22 4.320 -3.172 7.014 1.00 15.00 H new ATOM 0 HA ALA A 22 6.784 -4.442 6.432 1.00 15.00 H new ATOM 0 HB1 ALA A 22 7.714 -2.244 7.025 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.293 -2.086 5.966 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.144 -1.763 7.710 1.00 15.00 H new ATOM 190 N PRO A 23 8.106 -4.615 8.691 1.00 15.00 N ATOM 191 CA PRO A 23 8.690 -5.148 9.937 1.00 15.00 C ATOM 192 C PRO A 23 8.463 -4.261 11.167 1.00 15.00 C ATOM 193 O PRO A 23 8.668 -4.701 12.296 1.00 15.00 O ATOM 194 CB PRO A 23 10.186 -5.247 9.621 1.00 15.00 C ATOM 195 CG PRO A 23 10.255 -5.341 8.138 1.00 15.00 C ATOM 196 CD PRO A 23 9.118 -4.502 7.623 1.00 15.00 C ATOM 0 HA PRO A 23 8.222 -6.095 10.206 1.00 15.00 H new ATOM 0 HB2 PRO A 23 10.726 -4.374 9.988 1.00 15.00 H new ATOM 0 HB3 PRO A 23 10.633 -6.121 10.094 1.00 15.00 H new ATOM 0 HG2 PRO A 23 11.212 -4.974 7.767 1.00 15.00 H new ATOM 0 HG3 PRO A 23 10.160 -6.375 7.806 1.00 15.00 H new ATOM 0 HD2 PRO A 23 9.421 -3.467 7.463 1.00 15.00 H new ATOM 0 HD3 PRO A 23 8.742 -4.875 6.670 1.00 15.00 H new ATOM 204 N ASN A 24 8.079 -3.006 10.952 1.00 15.00 N ATOM 205 CA ASN A 24 7.787 -2.102 12.056 1.00 15.00 C ATOM 206 C ASN A 24 6.389 -2.376 12.588 1.00 15.00 C ATOM 207 O ASN A 24 6.014 -1.919 13.666 1.00 15.00 O ATOM 208 CB ASN A 24 7.924 -0.631 11.639 1.00 15.00 C ATOM 209 CG ASN A 24 6.883 -0.192 10.621 1.00 15.00 C ATOM 210 OD1 ASN A 24 6.427 -0.981 9.793 1.00 15.00 O ATOM 211 ND2 ASN A 24 6.496 1.073 10.682 1.00 15.00 N ATOM 0 H ASN A 24 7.964 -2.594 10.026 1.00 15.00 H new ATOM 0 HA ASN A 24 8.517 -2.285 12.844 1.00 15.00 H new ATOM 0 HB2 ASN A 24 7.843 -0.001 12.525 1.00 15.00 H new ATOM 0 HB3 ASN A 24 8.919 -0.470 11.223 1.00 15.00 H new ATOM 0 HD21 ASN A 24 5.796 1.424 10.028 1.00 15.00 H new ATOM 0 HD22 ASN A 24 6.898 1.696 11.383 1.00 15.00 H new ATOM 218 N GLY A 25 5.617 -3.113 11.799 1.00 15.00 N ATOM 219 CA GLY A 25 4.271 -3.453 12.176 1.00 15.00 C ATOM 220 C GLY A 25 3.239 -2.533 11.552 1.00 15.00 C ATOM 221 O GLY A 25 2.173 -2.297 12.122 1.00 15.00 O ATOM 0 H GLY A 25 5.910 -3.482 10.895 1.00 15.00 H new ATOM 0 HA2 GLY A 25 4.063 -4.481 11.878 1.00 15.00 H new ATOM 0 HA3 GLY A 25 4.180 -3.411 13.261 1.00 15.00 H new ATOM 225 N ARG A 26 3.554 -2.004 10.379 1.00 15.00 N ATOM 226 CA ARG A 26 2.623 -1.147 9.664 1.00 15.00 C ATOM 227 C ARG A 26 2.260 -1.733 8.308 1.00 15.00 C ATOM 228 O ARG A 26 3.129 -2.143 7.552 1.00 15.00 O ATOM 229 CB ARG A 26 3.202 0.260 9.482 1.00 15.00 C ATOM 230 CG ARG A 26 3.004 1.152 10.696 1.00 15.00 C ATOM 231 CD ARG A 26 1.532 1.218 11.070 1.00 15.00 C ATOM 232 NE ARG A 26 1.265 2.162 12.146 1.00 15.00 N ATOM 233 CZ ARG A 26 0.709 1.823 13.307 1.00 15.00 C ATOM 234 NH1 ARG A 26 0.494 0.541 13.599 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 0.391 2.758 14.191 1.00 15.00 N ATOM 0 H ARG A 26 4.444 -2.153 9.904 1.00 15.00 H new ATOM 0 HA ARG A 26 1.717 -1.081 10.266 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.268 0.182 9.267 1.00 15.00 H new ATOM 0 HB3 ARG A 26 2.735 0.728 8.615 1.00 15.00 H new ATOM 0 HG2 ARG A 26 3.582 0.767 11.536 1.00 15.00 H new ATOM 0 HG3 ARG A 26 3.377 2.154 10.484 1.00 15.00 H new ATOM 0 HD2 ARG A 26 0.951 1.501 10.192 1.00 15.00 H new ATOM 0 HD3 ARG A 26 1.193 0.226 11.370 1.00 15.00 H new ATOM 0 HE ARG A 26 1.519 3.139 12.002 1.00 15.00 H new ATOM 0 HH11 ARG A 26 0.756 -0.185 12.932 1.00 15.00 H new ATOM 0 HH12 ARG A 26 0.068 0.285 14.490 1.00 15.00 H new ATOM 0 HH21 ARG A 26 0.572 3.740 13.982 1.00 15.00 H new ATOM 0 HH22 ARG A 26 -0.035 2.496 15.080 1.00 15.00 H new ATOM 249 N PRO A 27 0.963 -1.734 7.970 1.00 15.00 N ATOM 250 CA PRO A 27 0.494 -2.173 6.663 1.00 15.00 C ATOM 251 C PRO A 27 0.472 -1.035 5.661 1.00 15.00 C ATOM 252 O PRO A 27 -0.275 -0.065 5.783 1.00 15.00 O ATOM 253 CB PRO A 27 -0.947 -2.601 6.949 1.00 15.00 C ATOM 254 CG PRO A 27 -1.379 -1.665 8.025 1.00 15.00 C ATOM 255 CD PRO A 27 -0.155 -1.472 8.881 1.00 15.00 C ATOM 0 HA PRO A 27 1.131 -2.949 6.238 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.576 -2.512 6.063 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -1.000 -3.640 7.275 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.725 -0.718 7.610 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -2.204 -2.081 8.603 1.00 15.00 H new ATOM 0 HD2 PRO A 27 -0.109 -0.462 9.289 1.00 15.00 H new ATOM 0 HD3 PRO A 27 -0.148 -2.158 9.728 1.00 15.00 H new ATOM 263 N PHE A 28 1.367 -1.148 4.707 1.00 15.00 N ATOM 264 CA PHE A 28 1.472 -0.204 3.628 1.00 15.00 C ATOM 265 C PHE A 28 0.704 -0.740 2.433 1.00 15.00 C ATOM 266 O PHE A 28 0.963 -1.845 1.949 1.00 15.00 O ATOM 267 CB PHE A 28 2.954 0.080 3.290 1.00 15.00 C ATOM 268 CG PHE A 28 3.807 -1.136 2.981 1.00 15.00 C ATOM 269 CD1 PHE A 28 3.961 -2.160 3.904 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.477 -1.236 1.772 1.00 15.00 C ATOM 271 CE1 PHE A 28 4.753 -3.257 3.625 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.269 -2.333 1.492 1.00 15.00 C ATOM 273 CZ PHE A 28 5.406 -3.344 2.417 1.00 15.00 C ATOM 0 H PHE A 28 2.047 -1.907 4.661 1.00 15.00 H new ATOM 0 HA PHE A 28 1.034 0.750 3.922 1.00 15.00 H new ATOM 0 HB2 PHE A 28 2.989 0.752 2.432 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.403 0.611 4.129 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.454 -2.099 4.856 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.379 -0.448 1.040 1.00 15.00 H new ATOM 0 HE1 PHE A 28 4.860 -4.046 4.355 1.00 15.00 H new ATOM 0 HE2 PHE A 28 5.783 -2.398 0.544 1.00 15.00 H new ATOM 0 HZ PHE A 28 6.024 -4.202 2.195 1.00 15.00 H new ATOM 283 N PHE A 29 -0.256 0.041 1.978 1.00 15.00 N ATOM 284 CA PHE A 29 -1.121 -0.367 0.901 1.00 15.00 C ATOM 285 C PHE A 29 -0.497 0.055 -0.406 1.00 15.00 C ATOM 286 O PHE A 29 -0.393 1.246 -0.713 1.00 15.00 O ATOM 287 CB PHE A 29 -2.518 0.245 1.038 1.00 15.00 C ATOM 288 CG PHE A 29 -3.216 -0.090 2.327 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.791 0.449 3.530 1.00 15.00 C ATOM 290 CD2 PHE A 29 -4.301 -0.947 2.329 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.435 0.137 4.710 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.949 -1.263 3.505 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.514 -0.723 4.697 1.00 15.00 C ATOM 0 H PHE A 29 -0.454 0.972 2.346 1.00 15.00 H new ATOM 0 HA PHE A 29 -1.236 -1.450 0.934 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.437 1.329 0.953 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -3.134 -0.095 0.206 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.946 1.121 3.545 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.645 -1.374 1.399 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -3.095 0.565 5.642 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.796 -1.933 3.492 1.00 15.00 H new ATOM 0 HZ PHE A 29 -5.017 -0.973 5.619 1.00 15.00 H new ATOM 303 N ILE A 30 -0.034 -0.924 -1.145 1.00 15.00 N ATOM 304 CA ILE A 30 0.657 -0.666 -2.382 1.00 15.00 C ATOM 305 C ILE A 30 -0.305 -0.719 -3.539 1.00 15.00 C ATOM 306 O ILE A 30 -1.073 -1.669 -3.682 1.00 15.00 O ATOM 307 CB ILE A 30 1.779 -1.686 -2.645 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.657 -1.837 -1.417 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.622 -1.239 -3.833 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.611 -3.008 -1.489 1.00 15.00 C ATOM 0 H ILE A 30 -0.125 -1.912 -0.908 1.00 15.00 H new ATOM 0 HA ILE A 30 1.098 0.327 -2.291 1.00 15.00 H new ATOM 0 HB ILE A 30 1.325 -2.651 -2.871 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.231 -0.921 -1.277 1.00 15.00 H new ATOM 0 HG13 ILE A 30 2.021 -1.952 -0.539 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.414 -1.967 -4.012 1.00 15.00 H new ATOM 0 HG22 ILE A 30 1.991 -1.164 -4.719 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.065 -0.266 -3.619 1.00 15.00 H new ATOM 0 HD11 ILE A 30 4.205 -3.050 -0.576 1.00 15.00 H new ATOM 0 HD12 ILE A 30 3.044 -3.933 -1.597 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.273 -2.886 -2.346 1.00 15.00 H new ATOM 322 N ASP A 31 -0.248 0.301 -4.353 1.00 15.00 N ATOM 323 CA ASP A 31 -0.951 0.309 -5.615 1.00 15.00 C ATOM 324 C ASP A 31 -0.034 -0.265 -6.672 1.00 15.00 C ATOM 325 O ASP A 31 0.916 0.387 -7.122 1.00 15.00 O ATOM 326 CB ASP A 31 -1.414 1.712 -6.006 1.00 15.00 C ATOM 327 CG ASP A 31 -1.787 1.802 -7.472 1.00 15.00 C ATOM 328 OD1 ASP A 31 -2.650 1.022 -7.926 1.00 15.00 O ATOM 329 OD2 ASP A 31 -1.204 2.644 -8.180 1.00 15.00 O1- ATOM 0 H ASP A 31 0.285 1.150 -4.164 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.851 -0.298 -5.523 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -2.273 1.993 -5.396 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.621 2.428 -5.790 1.00 15.00 H new ATOM 334 N HIS A 32 -0.293 -1.509 -7.021 1.00 15.00 N ATOM 335 CA HIS A 32 0.573 -2.261 -7.909 1.00 15.00 C ATOM 336 C HIS A 32 0.299 -1.897 -9.366 1.00 15.00 C ATOM 337 O HIS A 32 0.908 -2.453 -10.279 1.00 15.00 O ATOM 338 CB HIS A 32 0.389 -3.771 -7.657 1.00 15.00 C ATOM 339 CG HIS A 32 0.907 -4.224 -6.308 1.00 15.00 C ATOM 340 ND1 HIS A 32 1.569 -5.420 -6.079 1.00 15.00 N ATOM 341 CD2 HIS A 32 0.832 -3.626 -5.099 1.00 15.00 C ATOM 342 CE1 HIS A 32 1.864 -5.516 -4.784 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.427 -4.445 -4.179 1.00 15.00 N ATOM 0 H HIS A 32 -1.109 -2.028 -6.698 1.00 15.00 H new ATOM 0 HA HIS A 32 1.612 -2.003 -7.702 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.670 -4.018 -7.733 1.00 15.00 H new ATOM 0 HB3 HIS A 32 0.903 -4.328 -8.441 1.00 15.00 H new ATOM 0 HD1 HIS A 32 1.794 -6.116 -6.790 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.380 -2.667 -4.894 1.00 15.00 H new ATOM 0 HE1 HIS A 32 2.378 -6.341 -4.313 1.00 15.00 H new ATOM 352 N ASN A 33 -0.606 -0.943 -9.574 1.00 15.00 N ATOM 353 CA ASN A 33 -0.914 -0.458 -10.914 1.00 15.00 C ATOM 354 C ASN A 33 -0.001 0.707 -11.276 1.00 15.00 C ATOM 355 O ASN A 33 0.783 0.624 -12.219 1.00 15.00 O ATOM 356 CB ASN A 33 -2.371 0.003 -11.022 1.00 15.00 C ATOM 357 CG ASN A 33 -3.375 -1.056 -10.617 1.00 15.00 C ATOM 358 OD1 ASN A 33 -3.799 -1.877 -11.434 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.784 -1.031 -9.357 1.00 15.00 N ATOM 0 H ASN A 33 -1.138 -0.491 -8.830 1.00 15.00 H new ATOM 0 HA ASN A 33 -0.755 -1.286 -11.605 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.512 0.884 -10.395 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -2.572 0.308 -12.049 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -4.474 -1.707 -9.031 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -3.408 -0.335 -8.713 1.00 15.00 H new ATOM 366 N THR A 34 -0.099 1.789 -10.504 1.00 15.00 N ATOM 367 CA THR A 34 0.639 3.016 -10.790 1.00 15.00 C ATOM 368 C THR A 34 1.959 3.056 -10.019 1.00 15.00 C ATOM 369 O THR A 34 2.690 4.046 -10.071 1.00 15.00 O ATOM 370 CB THR A 34 -0.201 4.261 -10.423 1.00 15.00 C ATOM 371 OG1 THR A 34 -1.591 4.000 -10.662 1.00 15.00 O ATOM 372 CG2 THR A 34 0.222 5.474 -11.239 1.00 15.00 C ATOM 0 H THR A 34 -0.686 1.839 -9.671 1.00 15.00 H new ATOM 0 HA THR A 34 0.851 3.026 -11.859 1.00 15.00 H new ATOM 0 HB THR A 34 -0.035 4.475 -9.367 1.00 15.00 H new ATOM 0 HG1 THR A 34 -1.953 3.460 -9.929 1.00 15.00 H new ATOM 0 HG21 THR A 34 -0.388 6.333 -10.957 1.00 15.00 H new ATOM 0 HG22 THR A 34 1.272 5.695 -11.045 1.00 15.00 H new ATOM 0 HG23 THR A 34 0.085 5.264 -12.300 1.00 15.00 H new ATOM 380 N LYS A 35 2.248 1.968 -9.298 1.00 15.00 N ATOM 381 CA LYS A 35 3.505 1.822 -8.554 1.00 15.00 C ATOM 382 C LYS A 35 3.572 2.810 -7.389 1.00 15.00 C ATOM 383 O LYS A 35 4.656 3.140 -6.905 1.00 15.00 O ATOM 384 CB LYS A 35 4.722 2.031 -9.473 1.00 15.00 C ATOM 385 CG LYS A 35 4.967 0.921 -10.492 1.00 15.00 C ATOM 386 CD LYS A 35 3.908 0.890 -11.581 1.00 15.00 C ATOM 387 CE LYS A 35 4.261 -0.095 -12.681 1.00 15.00 C ATOM 388 NZ LYS A 35 3.215 -0.140 -13.735 1.00 15.00 N1+ ATOM 0 H LYS A 35 1.622 1.167 -9.213 1.00 15.00 H new ATOM 0 HA LYS A 35 3.530 0.806 -8.160 1.00 15.00 H new ATOM 0 HB2 LYS A 35 4.595 2.972 -10.008 1.00 15.00 H new ATOM 0 HB3 LYS A 35 5.612 2.135 -8.852 1.00 15.00 H new ATOM 0 HG2 LYS A 35 5.948 1.059 -10.947 1.00 15.00 H new ATOM 0 HG3 LYS A 35 4.986 -0.041 -9.980 1.00 15.00 H new ATOM 0 HD2 LYS A 35 2.946 0.619 -11.145 1.00 15.00 H new ATOM 0 HD3 LYS A 35 3.796 1.887 -12.008 1.00 15.00 H new ATOM 0 HE2 LYS A 35 5.215 0.185 -13.127 1.00 15.00 H new ATOM 0 HE3 LYS A 35 4.389 -1.089 -12.252 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 3.155 -1.103 -14.124 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 2.297 0.126 -13.325 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 3.460 0.526 -14.496 1.00 15.00 H new ATOM 402 N THR A 36 2.409 3.224 -6.905 1.00 15.00 N ATOM 403 CA THR A 36 2.331 4.240 -5.858 1.00 15.00 C ATOM 404 C THR A 36 2.016 3.598 -4.509 1.00 15.00 C ATOM 405 O THR A 36 1.379 2.556 -4.456 1.00 15.00 O ATOM 406 CB THR A 36 1.270 5.312 -6.189 1.00 15.00 C ATOM 407 OG1 THR A 36 -0.013 4.705 -6.400 1.00 15.00 O ATOM 408 CG2 THR A 36 1.667 6.099 -7.427 1.00 15.00 C ATOM 0 H THR A 36 1.504 2.873 -7.219 1.00 15.00 H new ATOM 0 HA THR A 36 3.304 4.728 -5.803 1.00 15.00 H new ATOM 0 HB THR A 36 1.208 5.993 -5.340 1.00 15.00 H new ATOM 0 HG1 THR A 36 0.015 4.154 -7.210 1.00 15.00 H new ATOM 0 HG21 THR A 36 0.905 6.848 -7.642 1.00 15.00 H new ATOM 0 HG22 THR A 36 2.623 6.593 -7.253 1.00 15.00 H new ATOM 0 HG23 THR A 36 1.758 5.421 -8.276 1.00 15.00 H new ATOM 416 N THR A 37 2.483 4.194 -3.425 1.00 15.00 N ATOM 417 CA THR A 37 2.294 3.610 -2.107 1.00 15.00 C ATOM 418 C THR A 37 1.676 4.597 -1.117 1.00 15.00 C ATOM 419 O THR A 37 1.880 5.808 -1.215 1.00 15.00 O ATOM 420 CB THR A 37 3.629 3.094 -1.561 1.00 15.00 C ATOM 421 OG1 THR A 37 4.692 3.962 -1.980 1.00 15.00 O ATOM 422 CG2 THR A 37 3.896 1.678 -2.044 1.00 15.00 C ATOM 0 H THR A 37 2.993 5.077 -3.430 1.00 15.00 H new ATOM 0 HA THR A 37 1.597 2.780 -2.221 1.00 15.00 H new ATOM 0 HB THR A 37 3.578 3.083 -0.472 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.509 3.741 -1.486 1.00 15.00 H new ATOM 0 HG21 THR A 37 4.849 1.331 -1.645 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.098 1.020 -1.701 1.00 15.00 H new ATOM 0 HG23 THR A 37 3.933 1.666 -3.133 1.00 15.00 H new ATOM 430 N THR A 38 0.900 4.067 -0.179 1.00 15.00 N ATOM 431 CA THR A 38 0.287 4.869 0.870 1.00 15.00 C ATOM 432 C THR A 38 0.112 4.021 2.131 1.00 15.00 C ATOM 433 O THR A 38 -0.039 2.812 2.037 1.00 15.00 O ATOM 434 CB THR A 38 -1.074 5.438 0.411 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.626 6.288 1.424 1.00 15.00 O ATOM 436 CG2 THR A 38 -2.057 4.321 0.079 1.00 15.00 C ATOM 0 H THR A 38 0.679 3.073 -0.125 1.00 15.00 H new ATOM 0 HA THR A 38 0.943 5.711 1.091 1.00 15.00 H new ATOM 0 HB THR A 38 -0.903 6.022 -0.493 1.00 15.00 H new ATOM 0 HG1 THR A 38 -2.504 6.614 1.135 1.00 15.00 H new ATOM 0 HG21 THR A 38 -3.005 4.754 -0.241 1.00 15.00 H new ATOM 0 HG22 THR A 38 -1.650 3.705 -0.723 1.00 15.00 H new ATOM 0 HG23 THR A 38 -2.219 3.705 0.963 1.00 15.00 H new ATOM 444 N TRP A 39 0.157 4.637 3.311 1.00 15.00 N ATOM 445 CA TRP A 39 -0.029 3.887 4.557 1.00 15.00 C ATOM 446 C TRP A 39 -1.491 3.818 4.920 1.00 15.00 C ATOM 447 O TRP A 39 -1.890 3.060 5.801 1.00 15.00 O ATOM 448 CB TRP A 39 0.692 4.538 5.732 1.00 15.00 C ATOM 449 CG TRP A 39 2.149 4.715 5.535 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.766 5.849 5.132 1.00 15.00 C ATOM 451 CD2 TRP A 39 3.169 3.740 5.748 1.00 15.00 C ATOM 452 NE1 TRP A 39 4.122 5.645 5.069 1.00 15.00 N ATOM 453 CE2 TRP A 39 4.395 4.354 5.449 1.00 15.00 C ATOM 454 CE3 TRP A 39 3.164 2.408 6.166 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.609 3.680 5.551 1.00 15.00 C ATOM 456 CZ3 TRP A 39 4.367 1.739 6.269 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.574 2.375 5.964 1.00 15.00 C ATOM 0 H TRP A 39 0.318 5.637 3.433 1.00 15.00 H new ATOM 0 HA TRP A 39 0.382 2.894 4.377 1.00 15.00 H new ATOM 0 HB2 TRP A 39 0.243 5.513 5.923 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.529 3.932 6.623 1.00 15.00 H new ATOM 0 HD1 TRP A 39 2.266 6.777 4.895 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.814 6.339 4.786 1.00 15.00 H new ATOM 0 HE3 TRP A 39 2.236 1.910 6.404 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.543 4.168 5.313 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 4.376 0.708 6.590 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.499 1.825 6.056 1.00 15.00 H new ATOM 468 N GLU A 40 -2.283 4.638 4.269 1.00 15.00 N ATOM 469 CA GLU A 40 -3.646 4.812 4.687 1.00 15.00 C ATOM 470 C GLU A 40 -4.604 4.083 3.757 1.00 15.00 C ATOM 471 O GLU A 40 -4.288 3.802 2.601 1.00 15.00 O ATOM 472 CB GLU A 40 -3.953 6.305 4.853 1.00 15.00 C ATOM 473 CG GLU A 40 -3.707 7.176 3.633 1.00 15.00 C ATOM 474 CD GLU A 40 -4.686 6.964 2.500 1.00 15.00 C ATOM 475 OE1 GLU A 40 -5.889 7.250 2.679 1.00 15.00 O1- ATOM 476 OE2 GLU A 40 -4.247 6.550 1.410 1.00 15.00 O ATOM 0 H GLU A 40 -2.007 5.188 3.456 1.00 15.00 H new ATOM 0 HA GLU A 40 -3.793 4.352 5.664 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -4.998 6.410 5.145 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.351 6.690 5.677 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -3.744 8.222 3.936 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -2.699 6.986 3.265 1.00 15.00 H new ATOM 483 N ASP A 41 -5.775 3.789 4.283 1.00 15.00 N ATOM 484 CA ASP A 41 -6.702 2.858 3.646 1.00 15.00 C ATOM 485 C ASP A 41 -7.471 3.515 2.509 1.00 15.00 C ATOM 486 O ASP A 41 -7.982 4.623 2.650 1.00 15.00 O ATOM 487 CB ASP A 41 -7.700 2.316 4.675 1.00 15.00 C ATOM 488 CG ASP A 41 -7.051 1.477 5.756 1.00 15.00 C ATOM 489 OD1 ASP A 41 -6.340 2.043 6.614 1.00 15.00 O ATOM 490 OD2 ASP A 41 -7.274 0.249 5.765 1.00 15.00 O1- ATOM 0 H ASP A 41 -6.116 4.183 5.160 1.00 15.00 H new ATOM 0 HA ASP A 41 -6.107 2.042 3.235 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -8.223 3.152 5.139 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -8.451 1.716 4.161 1.00 15.00 H new ATOM 495 N PRO A 42 -7.604 2.812 1.371 1.00 15.00 N ATOM 496 CA PRO A 42 -8.404 3.291 0.237 1.00 15.00 C ATOM 497 C PRO A 42 -9.888 3.387 0.588 1.00 15.00 C ATOM 498 O PRO A 42 -10.689 3.923 -0.172 1.00 15.00 O ATOM 499 CB PRO A 42 -8.179 2.232 -0.847 1.00 15.00 C ATOM 500 CG PRO A 42 -7.743 1.013 -0.104 1.00 15.00 C ATOM 501 CD PRO A 42 -6.976 1.509 1.090 1.00 15.00 C ATOM 0 HA PRO A 42 -8.110 4.294 -0.073 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -9.092 2.045 -1.413 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -7.421 2.552 -1.562 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -8.601 0.416 0.204 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -7.120 0.376 -0.731 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -7.063 0.828 1.937 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.913 1.612 0.872 1.00 15.00 H new ATOM 509 N ARG A 43 -10.240 2.846 1.747 1.00 15.00 N ATOM 510 CA ARG A 43 -11.606 2.900 2.245 1.00 15.00 C ATOM 511 C ARG A 43 -11.899 4.249 2.888 1.00 15.00 C ATOM 512 O ARG A 43 -13.043 4.549 3.229 1.00 15.00 O ATOM 513 CB ARG A 43 -11.874 1.762 3.231 1.00 15.00 C ATOM 514 CG ARG A 43 -12.050 0.414 2.553 1.00 15.00 C ATOM 515 CD ARG A 43 -13.243 0.439 1.611 1.00 15.00 C ATOM 516 NE ARG A 43 -13.379 -0.797 0.847 1.00 15.00 N ATOM 517 CZ ARG A 43 -14.017 -0.878 -0.319 1.00 15.00 C ATOM 518 NH1 ARG A 43 -14.574 0.203 -0.859 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -14.097 -2.041 -0.949 1.00 15.00 N ATOM 0 H ARG A 43 -9.590 2.360 2.365 1.00 15.00 H new ATOM 0 HA ARG A 43 -12.276 2.777 1.394 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -11.047 1.701 3.939 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -12.770 1.992 3.807 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -11.147 0.160 1.998 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -12.191 -0.362 3.306 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -14.153 0.608 2.187 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -13.141 1.278 0.923 1.00 15.00 H new ATOM 0 HE ARG A 43 -12.962 -1.646 1.228 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -14.514 1.101 -0.380 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -15.061 0.133 -1.752 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -13.670 -2.873 -0.541 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -14.585 -2.105 -1.842 1.00 15.00 H new ATOM 533 N LEU A 44 -10.856 5.053 3.071 1.00 15.00 N ATOM 534 CA LEU A 44 -11.015 6.397 3.611 1.00 15.00 C ATOM 535 C LEU A 44 -11.609 7.325 2.568 1.00 15.00 C ATOM 536 O LEU A 44 -11.989 8.459 2.854 1.00 15.00 O ATOM 537 CB LEU A 44 -9.685 6.940 4.132 1.00 15.00 C ATOM 538 CG LEU A 44 -9.038 6.111 5.244 1.00 15.00 C ATOM 539 CD1 LEU A 44 -7.686 6.690 5.621 1.00 15.00 C ATOM 540 CD2 LEU A 44 -9.950 6.042 6.461 1.00 15.00 C ATOM 0 H LEU A 44 -9.893 4.797 2.853 1.00 15.00 H new ATOM 0 HA LEU A 44 -11.705 6.345 4.453 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -8.987 7.009 3.298 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -9.843 7.954 4.500 1.00 15.00 H new ATOM 0 HG LEU A 44 -8.886 5.097 4.873 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -7.240 6.088 6.413 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -7.032 6.684 4.749 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -7.814 7.714 5.972 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -9.472 5.448 7.240 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -10.135 7.049 6.834 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -10.896 5.579 6.181 1.00 15.00 H new ATOM 552 N LYS A 45 -11.671 6.821 1.359 1.00 15.00 N ATOM 553 CA LYS A 45 -12.283 7.533 0.250 1.00 15.00 C ATOM 554 C LYS A 45 -13.559 6.819 -0.173 1.00 15.00 C ATOM 555 O LYS A 45 -14.650 7.236 0.264 1.00 15.00 O ATOM 556 CB LYS A 45 -11.335 7.639 -0.953 1.00 15.00 C ATOM 557 CG LYS A 45 -10.114 8.519 -0.727 1.00 15.00 C ATOM 558 CD LYS A 45 -8.934 7.729 -0.187 1.00 15.00 C ATOM 559 CE LYS A 45 -7.673 8.575 -0.175 1.00 15.00 C ATOM 560 NZ LYS A 45 -6.471 7.777 0.170 1.00 15.00 N1+ ATOM 0 H LYS A 45 -11.299 5.904 1.110 1.00 15.00 H new ATOM 0 HA LYS A 45 -12.511 8.544 0.589 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -10.999 6.638 -1.222 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -11.893 8.028 -1.805 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -9.832 8.995 -1.666 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -10.366 9.316 -0.028 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -9.154 7.384 0.823 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -8.775 6.841 -0.799 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -7.535 9.033 -1.154 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -7.788 9.386 0.544 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -5.626 8.381 0.117 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -6.569 7.402 1.135 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -6.374 6.988 -0.500 1.00 15.00 H new ATOM 575 N GLN B 112 6.855 9.787 6.394 1.00 15.00 N ATOM 576 CA GLN B 112 7.346 8.400 6.269 1.00 15.00 C ATOM 577 C GLN B 112 6.966 7.840 4.909 1.00 15.00 C ATOM 578 O GLN B 112 5.788 7.669 4.605 1.00 15.00 O ATOM 579 CB GLN B 112 6.769 7.531 7.391 1.00 15.00 C ATOM 580 CG GLN B 112 7.255 6.086 7.392 1.00 15.00 C ATOM 581 CD GLN B 112 8.767 5.963 7.411 1.00 15.00 C ATOM 582 OE1 GLN B 112 9.391 5.995 8.468 1.00 15.00 O ATOM 583 NE2 GLN B 112 9.360 5.768 6.244 1.00 15.00 N ATOM 0 HA GLN B 112 8.432 8.396 6.358 1.00 15.00 H new ATOM 0 HB2 GLN B 112 7.020 7.985 8.349 1.00 15.00 H new ATOM 0 HB3 GLN B 112 5.682 7.534 7.312 1.00 15.00 H new ATOM 0 HG2 GLN B 112 6.844 5.572 8.261 1.00 15.00 H new ATOM 0 HG3 GLN B 112 6.867 5.578 6.509 1.00 15.00 H new ATOM 0 HE21 GLN B 112 8.806 5.748 5.388 1.00 15.00 H new ATOM 0 HE22 GLN B 112 10.371 5.638 6.201 1.00 15.00 H new ATOM 592 N ILE B 113 7.967 7.586 4.079 1.00 15.00 N ATOM 593 CA ILE B 113 7.731 7.038 2.752 1.00 15.00 C ATOM 594 C ILE B 113 7.420 5.543 2.824 1.00 15.00 C ATOM 595 O ILE B 113 8.136 4.782 3.478 1.00 15.00 O ATOM 596 CB ILE B 113 8.921 7.277 1.781 1.00 15.00 C ATOM 597 CG1 ILE B 113 10.229 6.639 2.290 1.00 15.00 C ATOM 598 CG2 ILE B 113 9.111 8.769 1.536 1.00 15.00 C ATOM 599 CD1 ILE B 113 10.905 7.390 3.423 1.00 15.00 C ATOM 0 H ILE B 113 8.949 7.750 4.301 1.00 15.00 H new ATOM 0 HA ILE B 113 6.868 7.571 2.353 1.00 15.00 H new ATOM 0 HB ILE B 113 8.675 6.788 0.838 1.00 15.00 H new ATOM 0 HG12 ILE B 113 10.016 5.623 2.623 1.00 15.00 H new ATOM 0 HG13 ILE B 113 10.927 6.562 1.457 1.00 15.00 H new ATOM 0 HG21 ILE B 113 9.948 8.922 0.854 1.00 15.00 H new ATOM 0 HG22 ILE B 113 8.204 9.184 1.096 1.00 15.00 H new ATOM 0 HG23 ILE B 113 9.317 9.270 2.482 1.00 15.00 H new ATOM 0 HD11 ILE B 113 11.816 6.867 3.714 1.00 15.00 H new ATOM 0 HD12 ILE B 113 11.155 8.398 3.093 1.00 15.00 H new ATOM 0 HD13 ILE B 113 10.230 7.445 4.277 1.00 15.00 H new ATOM 611 N PRO B 114 6.314 5.121 2.195 1.00 15.00 N ATOM 612 CA PRO B 114 5.947 3.713 2.104 1.00 15.00 C ATOM 613 C PRO B 114 6.646 2.998 0.942 1.00 15.00 C ATOM 614 O PRO B 114 6.546 3.426 -0.209 1.00 15.00 O ATOM 615 CB PRO B 114 4.438 3.760 1.882 1.00 15.00 C ATOM 616 CG PRO B 114 4.164 5.078 1.232 1.00 15.00 C ATOM 617 CD PRO B 114 5.322 5.992 1.544 1.00 15.00 C ATOM 0 HA PRO B 114 6.244 3.154 2.991 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.110 2.936 1.249 1.00 15.00 H new ATOM 0 HB3 PRO B 114 3.901 3.670 2.826 1.00 15.00 H new ATOM 0 HG2 PRO B 114 4.052 4.957 0.155 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.231 5.502 1.604 1.00 15.00 H new ATOM 0 HD2 PRO B 114 5.725 6.445 0.638 1.00 15.00 H new ATOM 0 HD3 PRO B 114 5.018 6.808 2.200 1.00 15.00 H new ATOM 625 N PRO B 115 7.391 1.920 1.238 1.00 15.00 N ATOM 626 CA PRO B 115 8.039 1.080 0.213 1.00 15.00 C ATOM 627 C PRO B 115 7.056 0.464 -0.783 1.00 15.00 C ATOM 628 O PRO B 115 6.073 -0.149 -0.384 1.00 15.00 O ATOM 629 CB PRO B 115 8.675 -0.044 1.034 1.00 15.00 C ATOM 630 CG PRO B 115 8.862 0.525 2.391 1.00 15.00 C ATOM 631 CD PRO B 115 7.706 1.453 2.602 1.00 15.00 C ATOM 0 HA PRO B 115 8.731 1.669 -0.389 1.00 15.00 H new ATOM 0 HB2 PRO B 115 8.033 -0.924 1.061 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.626 -0.357 0.603 1.00 15.00 H new ATOM 0 HG2 PRO B 115 8.877 -0.260 3.147 1.00 15.00 H new ATOM 0 HG3 PRO B 115 9.810 1.057 2.466 1.00 15.00 H new ATOM 0 HD2 PRO B 115 6.858 0.942 3.058 1.00 15.00 H new ATOM 0 HD3 PRO B 115 7.970 2.281 3.260 1.00 15.00 H new ATOM 639 N PRO B 116 7.276 0.657 -2.097 1.00 15.00 N ATOM 640 CA PRO B 116 6.651 -0.069 -3.136 1.00 15.00 C ATOM 641 C PRO B 116 6.691 -1.530 -2.972 1.00 15.00 C ATOM 642 O PRO B 116 7.256 -2.147 -2.070 1.00 15.00 O ATOM 643 CB PRO B 116 7.458 0.275 -4.406 1.00 15.00 C ATOM 644 CG PRO B 116 8.622 0.985 -3.884 1.00 15.00 C ATOM 645 CD PRO B 116 8.044 1.678 -2.722 1.00 15.00 C ATOM 0 HA PRO B 116 5.596 0.204 -3.161 1.00 15.00 H new ATOM 0 HB2 PRO B 116 7.747 -0.622 -4.954 1.00 15.00 H new ATOM 0 HB3 PRO B 116 6.882 0.896 -5.092 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.424 0.304 -3.599 1.00 15.00 H new ATOM 0 HG3 PRO B 116 9.039 1.681 -4.612 1.00 15.00 H new ATOM 0 HD2 PRO B 116 8.816 2.067 -2.058 1.00 15.00 H new ATOM 0 HD3 PRO B 116 7.425 2.524 -3.022 1.00 15.00 H new ATOM 653 N TYR B 117 6.116 -2.005 -3.965 1.00 15.00 N ATOM 654 CA TYR B 117 5.941 -3.430 -4.189 1.00 15.00 C ATOM 655 C TYR B 117 7.273 -4.060 -4.620 1.00 15.00 C ATOM 656 O TYR B 117 7.855 -3.679 -5.638 1.00 15.00 O ATOM 657 CB TYR B 117 4.837 -3.697 -5.227 1.00 15.00 C ATOM 658 CG TYR B 117 5.167 -3.285 -6.648 1.00 15.00 C ATOM 659 CD1 TYR B 117 5.265 -1.947 -7.011 1.00 15.00 C ATOM 660 CD2 TYR B 117 5.373 -4.247 -7.630 1.00 15.00 C ATOM 661 CE1 TYR B 117 5.559 -1.582 -8.311 1.00 15.00 C ATOM 662 CE2 TYR B 117 5.669 -3.889 -8.929 1.00 15.00 C ATOM 663 CZ TYR B 117 5.761 -2.559 -9.265 1.00 15.00 C ATOM 664 OH TYR B 117 6.045 -2.205 -10.563 1.00 15.00 O ATOM 0 H TYR B 117 5.719 -1.426 -4.705 1.00 15.00 H new ATOM 0 HA TYR B 117 5.625 -3.893 -3.254 1.00 15.00 H new ATOM 0 HB2 TYR B 117 4.605 -4.762 -5.220 1.00 15.00 H new ATOM 0 HB3 TYR B 117 3.934 -3.172 -4.915 1.00 15.00 H new ATOM 0 HD1 TYR B 117 5.109 -1.181 -6.266 1.00 15.00 H new ATOM 0 HD2 TYR B 117 5.300 -5.293 -7.371 1.00 15.00 H new ATOM 0 HE1 TYR B 117 5.630 -0.538 -8.579 1.00 15.00 H new ATOM 0 HE2 TYR B 117 5.828 -4.650 -9.679 1.00 15.00 H new ATOM 0 HH TYR B 117 6.159 -3.013 -11.105 1.00 15.00 H new ATOM 674 N VAL B 118 7.757 -5.015 -3.838 1.00 15.00 N ATOM 675 CA VAL B 118 9.002 -5.708 -4.153 1.00 15.00 C ATOM 676 C VAL B 118 8.689 -6.940 -4.999 1.00 15.00 C ATOM 677 O VAL B 118 9.574 -7.687 -5.417 1.00 15.00 O ATOM 678 CB VAL B 118 9.743 -6.125 -2.859 1.00 15.00 C ATOM 679 CG1 VAL B 118 11.172 -6.558 -3.154 1.00 15.00 C ATOM 680 CG2 VAL B 118 9.729 -4.993 -1.841 1.00 15.00 C ATOM 0 H VAL B 118 7.306 -5.329 -2.979 1.00 15.00 H new ATOM 0 HA VAL B 118 9.652 -5.034 -4.711 1.00 15.00 H new ATOM 0 HB VAL B 118 9.214 -6.979 -2.436 1.00 15.00 H new ATOM 0 HG11 VAL B 118 11.665 -6.844 -2.225 1.00 15.00 H new ATOM 0 HG12 VAL B 118 11.161 -7.408 -3.836 1.00 15.00 H new ATOM 0 HG13 VAL B 118 11.715 -5.732 -3.613 1.00 15.00 H new ATOM 0 HG21 VAL B 118 10.255 -5.308 -0.940 1.00 15.00 H new ATOM 0 HG22 VAL B 118 10.224 -4.118 -2.263 1.00 15.00 H new ATOM 0 HG23 VAL B 118 8.698 -4.742 -1.591 1.00 15.00 H new ATOM 690 N GLU B 119 7.403 -7.119 -5.258 1.00 15.00 N ATOM 691 CA GLU B 119 6.906 -8.259 -6.007 1.00 15.00 C ATOM 692 C GLU B 119 7.244 -8.116 -7.488 1.00 15.00 C ATOM 693 O GLU B 119 6.876 -7.124 -8.121 1.00 15.00 O ATOM 694 CB GLU B 119 5.391 -8.361 -5.832 1.00 15.00 C ATOM 695 CG GLU B 119 4.934 -8.194 -4.392 1.00 15.00 C ATOM 696 CD GLU B 119 5.486 -9.261 -3.471 1.00 15.00 C ATOM 697 OE1 GLU B 119 4.821 -10.305 -3.303 1.00 15.00 O ATOM 698 OE2 GLU B 119 6.564 -9.048 -2.883 1.00 15.00 O1- ATOM 0 H GLU B 119 6.673 -6.475 -4.953 1.00 15.00 H new ATOM 0 HA GLU B 119 7.382 -9.164 -5.628 1.00 15.00 H new ATOM 0 HB2 GLU B 119 4.910 -7.601 -6.448 1.00 15.00 H new ATOM 0 HB3 GLU B 119 5.055 -9.330 -6.201 1.00 15.00 H new ATOM 0 HG2 GLU B 119 5.243 -7.213 -4.030 1.00 15.00 H new ATOM 0 HG3 GLU B 119 3.845 -8.219 -4.357 1.00 15.00 H new