USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 353 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+ -174:sc= 1.27 (180deg=1.19) USER MOD Set 1.2: B 117 TYR OH : rot 180:sc= -0.175 USER MOD Single : A 15 LYS NZ :NH3+ -129:sc= -1.43 (180deg=-3.83!) USER MOD Single : A 21 HIS : no HE2:sc= -8.51! C(o=-8.5!,f=-3.3!) USER MOD Single : A 24 ASN : amide:sc= -1.35 K(o=-1.3,f=-9.2!) USER MOD Single : A 32 HIS : no HE2:sc= -6.98! C(o=-7!,f=-8.4!) USER MOD Single : A 33 ASN : amide:sc= 1.75 K(o=1.7,f=-0.12) USER MOD Single : A 34 THR OG1 : rot 83:sc= 0.741 USER MOD Single : A 36 THR OG1 : rot -58:sc= 0.75 USER MOD Single : A 37 THR OG1 : rot 174:sc= 0.992 USER MOD Single : A 38 THR OG1 : rot 157:sc= -2.02! USER MOD Single : A 45 LYS NZ :NH3+ 174:sc= 0.891 (180deg=0.779) USER MOD Single : B 112 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 -15.059 -3.454 -1.822 1.00 15.00 N ATOM 2 CA PHE A 12 -13.705 -3.743 -1.306 1.00 15.00 C ATOM 3 C PHE A 12 -12.714 -2.738 -1.891 1.00 15.00 C ATOM 4 O PHE A 12 -13.067 -1.955 -2.777 1.00 15.00 O ATOM 5 CB PHE A 12 -13.307 -5.183 -1.671 1.00 15.00 C ATOM 6 CG PHE A 12 -12.110 -5.696 -0.919 1.00 15.00 C ATOM 7 CD1 PHE A 12 -12.156 -5.848 0.456 1.00 15.00 C ATOM 8 CD2 PHE A 12 -10.941 -6.023 -1.586 1.00 15.00 C ATOM 9 CE1 PHE A 12 -11.059 -6.315 1.154 1.00 15.00 C ATOM 10 CE2 PHE A 12 -9.841 -6.493 -0.893 1.00 15.00 C ATOM 11 CZ PHE A 12 -9.899 -6.639 0.479 1.00 15.00 C ATOM 0 HA PHE A 12 -13.695 -3.650 -0.220 1.00 15.00 H new ATOM 0 HB2 PHE A 12 -14.153 -5.843 -1.480 1.00 15.00 H new ATOM 0 HB3 PHE A 12 -13.100 -5.232 -2.740 1.00 15.00 H new ATOM 0 HD1 PHE A 12 -13.061 -5.598 0.990 1.00 15.00 H new ATOM 0 HD2 PHE A 12 -10.888 -5.910 -2.659 1.00 15.00 H new ATOM 0 HE1 PHE A 12 -11.109 -6.427 2.227 1.00 15.00 H new ATOM 0 HE2 PHE A 12 -8.936 -6.746 -1.425 1.00 15.00 H new ATOM 0 HZ PHE A 12 -9.040 -7.005 1.022 1.00 15.00 H new ATOM 21 N LEU A 13 -11.482 -2.748 -1.394 1.00 15.00 N ATOM 22 CA LEU A 13 -10.459 -1.830 -1.874 1.00 15.00 C ATOM 23 C LEU A 13 -9.988 -2.233 -3.273 1.00 15.00 C ATOM 24 O LEU A 13 -10.088 -3.399 -3.656 1.00 15.00 O ATOM 25 CB LEU A 13 -9.288 -1.772 -0.872 1.00 15.00 C ATOM 26 CG LEU A 13 -8.593 -3.101 -0.556 1.00 15.00 C ATOM 27 CD1 LEU A 13 -7.494 -3.398 -1.563 1.00 15.00 C ATOM 28 CD2 LEU A 13 -8.031 -3.080 0.858 1.00 15.00 C ATOM 0 H LEU A 13 -11.169 -3.382 -0.659 1.00 15.00 H new ATOM 0 HA LEU A 13 -10.885 -0.829 -1.950 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -8.541 -1.080 -1.260 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -9.659 -1.350 0.062 1.00 15.00 H new ATOM 0 HG LEU A 13 -9.335 -3.897 -0.626 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -7.019 -4.347 -1.314 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -7.924 -3.459 -2.563 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -6.750 -2.601 -1.536 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -7.540 -4.030 1.069 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -7.308 -2.270 0.950 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -8.842 -2.925 1.570 1.00 15.00 H new ATOM 40 N PRO A 14 -9.478 -1.261 -4.045 1.00 15.00 N ATOM 41 CA PRO A 14 -9.000 -1.447 -5.420 1.00 15.00 C ATOM 42 C PRO A 14 -8.051 -2.581 -5.656 1.00 15.00 C ATOM 43 O PRO A 14 -7.260 -2.993 -4.810 1.00 15.00 O ATOM 44 CB PRO A 14 -8.290 -0.172 -5.728 1.00 15.00 C ATOM 45 CG PRO A 14 -9.082 0.805 -5.014 1.00 15.00 C ATOM 46 CD PRO A 14 -9.358 0.163 -3.676 1.00 15.00 C ATOM 0 HA PRO A 14 -9.858 -1.692 -6.047 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.257 -0.189 -5.382 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -8.264 0.030 -6.799 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -8.543 1.746 -4.899 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.007 1.030 -5.545 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.550 0.335 -2.965 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.271 0.546 -3.219 1.00 15.00 H new ATOM 54 N LYS A 15 -8.157 -3.032 -6.863 1.00 15.00 N ATOM 55 CA LYS A 15 -7.394 -4.175 -7.348 1.00 15.00 C ATOM 56 C LYS A 15 -5.930 -3.809 -7.509 1.00 15.00 C ATOM 57 O LYS A 15 -5.598 -2.757 -8.051 1.00 15.00 O ATOM 58 CB LYS A 15 -7.936 -4.676 -8.681 1.00 15.00 C ATOM 59 CG LYS A 15 -9.217 -5.475 -8.558 1.00 15.00 C ATOM 60 CD LYS A 15 -9.682 -5.992 -9.909 1.00 15.00 C ATOM 61 CE LYS A 15 -8.794 -7.110 -10.452 1.00 15.00 C ATOM 62 NZ LYS A 15 -7.531 -6.599 -11.055 1.00 15.00 N1+ ATOM 0 H LYS A 15 -8.778 -2.624 -7.562 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.491 -4.970 -6.609 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -8.113 -3.822 -9.335 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -7.178 -5.294 -9.162 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -9.060 -6.314 -7.880 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -9.995 -4.851 -8.118 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -10.705 -6.357 -9.821 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -9.698 -5.168 -10.622 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -8.553 -7.801 -9.645 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -9.347 -7.676 -11.202 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -7.412 -7.003 -12.006 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -7.573 -5.562 -11.122 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -6.725 -6.875 -10.458 1.00 15.00 H new ATOM 76 N GLY A 16 -5.067 -4.699 -7.059 1.00 15.00 N ATOM 77 CA GLY A 16 -3.635 -4.448 -7.094 1.00 15.00 C ATOM 78 C GLY A 16 -3.186 -3.631 -5.906 1.00 15.00 C ATOM 79 O GLY A 16 -2.018 -3.261 -5.800 1.00 15.00 O ATOM 0 H GLY A 16 -5.330 -5.602 -6.665 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -3.099 -5.397 -7.108 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.379 -3.924 -8.015 1.00 15.00 H new ATOM 83 N TRP A 17 -4.119 -3.334 -5.019 1.00 15.00 N ATOM 84 CA TRP A 17 -3.806 -2.628 -3.794 1.00 15.00 C ATOM 85 C TRP A 17 -3.550 -3.622 -2.673 1.00 15.00 C ATOM 86 O TRP A 17 -4.448 -4.337 -2.230 1.00 15.00 O ATOM 87 CB TRP A 17 -4.924 -1.652 -3.432 1.00 15.00 C ATOM 88 CG TRP A 17 -4.861 -0.373 -4.218 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.147 -0.201 -5.544 1.00 15.00 C ATOM 90 CD2 TRP A 17 -4.481 0.916 -3.722 1.00 15.00 C ATOM 91 NE1 TRP A 17 -4.973 1.116 -5.897 1.00 15.00 N ATOM 92 CE2 TRP A 17 -4.564 1.821 -4.797 1.00 15.00 C ATOM 93 CE3 TRP A 17 -4.083 1.393 -2.471 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -4.260 3.174 -4.659 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -3.782 2.733 -2.336 1.00 15.00 C ATOM 96 CH2 TRP A 17 -3.874 3.612 -3.422 1.00 15.00 C ATOM 0 H TRP A 17 -5.105 -3.573 -5.127 1.00 15.00 H new ATOM 0 HA TRP A 17 -2.899 -2.043 -3.944 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -5.888 -2.131 -3.604 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -4.868 -1.422 -2.368 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -5.463 -0.985 -6.216 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -5.124 1.505 -6.828 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -4.012 0.725 -1.625 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -4.327 3.851 -5.497 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -3.469 3.111 -1.374 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -3.636 4.656 -3.280 1.00 15.00 H new ATOM 107 N GLU A 18 -2.302 -3.680 -2.250 1.00 15.00 N ATOM 108 CA GLU A 18 -1.863 -4.634 -1.251 1.00 15.00 C ATOM 109 C GLU A 18 -1.771 -4.001 0.114 1.00 15.00 C ATOM 110 O GLU A 18 -1.468 -2.827 0.254 1.00 15.00 O ATOM 111 CB GLU A 18 -0.497 -5.184 -1.610 1.00 15.00 C ATOM 112 CG GLU A 18 -0.507 -6.604 -2.140 1.00 15.00 C ATOM 113 CD GLU A 18 0.890 -7.171 -2.268 1.00 15.00 C ATOM 114 OE1 GLU A 18 1.858 -6.453 -1.928 1.00 15.00 O ATOM 115 OE2 GLU A 18 1.027 -8.324 -2.719 1.00 15.00 O1- ATOM 0 H GLU A 18 -1.563 -3.065 -2.590 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.602 -5.435 -1.228 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.044 -4.534 -2.358 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.140 -5.145 -0.726 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -1.095 -7.235 -1.474 1.00 15.00 H new ATOM 0 HG3 GLU A 18 -0.997 -6.624 -3.113 1.00 15.00 H new ATOM 122 N VAL A 19 -1.989 -4.818 1.108 1.00 15.00 N ATOM 123 CA VAL A 19 -1.848 -4.415 2.498 1.00 15.00 C ATOM 124 C VAL A 19 -0.764 -5.255 3.152 1.00 15.00 C ATOM 125 O VAL A 19 -1.041 -6.340 3.671 1.00 15.00 O ATOM 126 CB VAL A 19 -3.155 -4.591 3.302 1.00 15.00 C ATOM 127 CG1 VAL A 19 -3.040 -3.929 4.671 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.351 -4.052 2.530 1.00 15.00 C ATOM 0 H VAL A 19 -2.272 -5.790 0.985 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.590 -3.356 2.504 1.00 15.00 H new ATOM 0 HB VAL A 19 -3.316 -5.658 3.456 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -3.972 -4.065 5.220 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -2.221 -4.384 5.228 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -2.845 -2.864 4.545 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -5.257 -4.189 3.120 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -4.206 -2.990 2.329 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -4.448 -4.590 1.587 1.00 15.00 H new ATOM 138 N ARG A 20 0.470 -4.787 3.094 1.00 15.00 N ATOM 139 CA ARG A 20 1.572 -5.535 3.668 1.00 15.00 C ATOM 140 C ARG A 20 1.973 -4.933 5.006 1.00 15.00 C ATOM 141 O ARG A 20 2.075 -3.719 5.142 1.00 15.00 O ATOM 142 CB ARG A 20 2.780 -5.568 2.723 1.00 15.00 C ATOM 143 CG ARG A 20 3.779 -6.657 3.099 1.00 15.00 C ATOM 144 CD ARG A 20 5.183 -6.348 2.608 1.00 15.00 C ATOM 145 NE ARG A 20 5.251 -6.195 1.155 1.00 15.00 N ATOM 146 CZ ARG A 20 6.306 -5.693 0.513 1.00 15.00 C ATOM 147 NH1 ARG A 20 7.385 -5.309 1.182 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 6.293 -5.582 -0.805 1.00 15.00 N ATOM 0 H ARG A 20 0.732 -3.902 2.660 1.00 15.00 H new ATOM 0 HA ARG A 20 1.236 -6.561 3.820 1.00 15.00 H new ATOM 0 HB2 ARG A 20 2.435 -5.731 1.702 1.00 15.00 H new ATOM 0 HB3 ARG A 20 3.279 -4.599 2.740 1.00 15.00 H new ATOM 0 HG2 ARG A 20 3.793 -6.775 4.183 1.00 15.00 H new ATOM 0 HG3 ARG A 20 3.451 -7.608 2.679 1.00 15.00 H new ATOM 0 HD2 ARG A 20 5.536 -5.433 3.083 1.00 15.00 H new ATOM 0 HD3 ARG A 20 5.856 -7.148 2.917 1.00 15.00 H new ATOM 0 HE ARG A 20 4.446 -6.489 0.602 1.00 15.00 H new ATOM 0 HH11 ARG A 20 7.413 -5.396 2.198 1.00 15.00 H new ATOM 0 HH12 ARG A 20 8.187 -4.926 0.681 1.00 15.00 H new ATOM 0 HH21 ARG A 20 5.474 -5.881 -1.334 1.00 15.00 H new ATOM 0 HH22 ARG A 20 7.102 -5.197 -1.292 1.00 15.00 H new ATOM 162 N HIS A 21 2.191 -5.786 5.988 1.00 15.00 N ATOM 163 CA HIS A 21 2.664 -5.350 7.294 1.00 15.00 C ATOM 164 C HIS A 21 4.191 -5.403 7.288 1.00 15.00 C ATOM 165 O HIS A 21 4.781 -6.482 7.208 1.00 15.00 O ATOM 166 CB HIS A 21 2.110 -6.265 8.391 1.00 15.00 C ATOM 167 CG HIS A 21 1.500 -5.595 9.600 1.00 15.00 C ATOM 168 ND1 HIS A 21 1.284 -6.299 10.763 1.00 15.00 N ATOM 169 CD2 HIS A 21 1.027 -4.331 9.842 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.712 -5.523 11.655 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.542 -4.329 11.131 1.00 15.00 N ATOM 0 H HIS A 21 2.048 -6.793 5.908 1.00 15.00 H new ATOM 0 HA HIS A 21 2.323 -4.335 7.496 1.00 15.00 H new ATOM 0 HB2 HIS A 21 1.354 -6.910 7.944 1.00 15.00 H new ATOM 0 HB3 HIS A 21 2.918 -6.911 8.734 1.00 15.00 H new ATOM 0 HD1 HIS A 21 1.531 -7.278 10.910 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.034 -3.498 9.155 1.00 15.00 H new ATOM 0 HE1 HIS A 21 0.428 -5.817 12.655 1.00 15.00 H new ATOM 180 N ALA A 22 4.821 -4.240 7.314 1.00 15.00 N ATOM 181 CA ALA A 22 6.274 -4.147 7.301 1.00 15.00 C ATOM 182 C ALA A 22 6.863 -4.793 8.555 1.00 15.00 C ATOM 183 O ALA A 22 6.137 -5.043 9.516 1.00 15.00 O ATOM 184 CB ALA A 22 6.691 -2.688 7.195 1.00 15.00 C ATOM 0 H ALA A 22 4.345 -3.339 7.345 1.00 15.00 H new ATOM 0 HA ALA A 22 6.660 -4.686 6.435 1.00 15.00 H new ATOM 0 HB1 ALA A 22 7.779 -2.620 7.185 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.293 -2.262 6.274 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.301 -2.135 8.049 1.00 15.00 H new ATOM 190 N PRO A 23 8.180 -5.078 8.572 1.00 15.00 N ATOM 191 CA PRO A 23 8.841 -5.696 9.731 1.00 15.00 C ATOM 192 C PRO A 23 8.737 -4.851 11.005 1.00 15.00 C ATOM 193 O PRO A 23 9.005 -5.337 12.105 1.00 15.00 O ATOM 194 CB PRO A 23 10.305 -5.830 9.295 1.00 15.00 C ATOM 195 CG PRO A 23 10.273 -5.760 7.807 1.00 15.00 C ATOM 196 CD PRO A 23 9.124 -4.857 7.461 1.00 15.00 C ATOM 0 HA PRO A 23 8.372 -6.645 9.990 1.00 15.00 H new ATOM 0 HB2 PRO A 23 10.916 -5.031 9.714 1.00 15.00 H new ATOM 0 HB3 PRO A 23 10.734 -6.772 9.637 1.00 15.00 H new ATOM 0 HG2 PRO A 23 11.211 -5.367 7.414 1.00 15.00 H new ATOM 0 HG3 PRO A 23 10.136 -6.750 7.372 1.00 15.00 H new ATOM 0 HD2 PRO A 23 9.435 -3.814 7.398 1.00 15.00 H new ATOM 0 HD3 PRO A 23 8.682 -5.117 6.499 1.00 15.00 H new ATOM 204 N ASN A 24 8.391 -3.577 10.847 1.00 15.00 N ATOM 205 CA ASN A 24 8.170 -2.693 11.985 1.00 15.00 C ATOM 206 C ASN A 24 6.781 -2.929 12.560 1.00 15.00 C ATOM 207 O ASN A 24 6.460 -2.481 13.661 1.00 15.00 O ATOM 208 CB ASN A 24 8.366 -1.214 11.605 1.00 15.00 C ATOM 209 CG ASN A 24 7.551 -0.775 10.400 1.00 15.00 C ATOM 210 OD1 ASN A 24 6.487 -1.316 10.112 1.00 15.00 O ATOM 211 ND2 ASN A 24 8.048 0.225 9.687 1.00 15.00 N ATOM 0 H ASN A 24 8.257 -3.133 9.938 1.00 15.00 H new ATOM 0 HA ASN A 24 8.914 -2.927 12.747 1.00 15.00 H new ATOM 0 HB2 ASN A 24 8.099 -0.591 12.459 1.00 15.00 H new ATOM 0 HB3 ASN A 24 9.422 -1.038 11.401 1.00 15.00 H new ATOM 0 HD21 ASN A 24 7.544 0.569 8.870 1.00 15.00 H new ATOM 0 HD22 ASN A 24 8.935 0.651 9.955 1.00 15.00 H new ATOM 218 N GLY A 25 5.961 -3.626 11.782 1.00 15.00 N ATOM 219 CA GLY A 25 4.627 -3.963 12.207 1.00 15.00 C ATOM 220 C GLY A 25 3.592 -2.940 11.784 1.00 15.00 C ATOM 221 O GLY A 25 2.658 -2.641 12.530 1.00 15.00 O ATOM 0 H GLY A 25 6.207 -3.965 10.852 1.00 15.00 H new ATOM 0 HA2 GLY A 25 4.356 -4.936 11.797 1.00 15.00 H new ATOM 0 HA3 GLY A 25 4.611 -4.059 13.293 1.00 15.00 H new ATOM 225 N ARG A 26 3.755 -2.399 10.584 1.00 15.00 N ATOM 226 CA ARG A 26 2.804 -1.441 10.031 1.00 15.00 C ATOM 227 C ARG A 26 2.342 -1.883 8.644 1.00 15.00 C ATOM 228 O ARG A 26 3.153 -2.301 7.827 1.00 15.00 O ATOM 229 CB ARG A 26 3.443 -0.050 9.933 1.00 15.00 C ATOM 230 CG ARG A 26 3.780 0.586 11.273 1.00 15.00 C ATOM 231 CD ARG A 26 2.546 0.776 12.143 1.00 15.00 C ATOM 232 NE ARG A 26 2.774 1.767 13.194 1.00 15.00 N ATOM 233 CZ ARG A 26 2.198 1.746 14.398 1.00 15.00 C ATOM 234 NH1 ARG A 26 1.413 0.737 14.756 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 2.429 2.738 15.245 1.00 15.00 N ATOM 0 H ARG A 26 4.542 -2.609 9.970 1.00 15.00 H new ATOM 0 HA ARG A 26 1.943 -1.397 10.698 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.355 -0.124 9.341 1.00 15.00 H new ATOM 0 HB3 ARG A 26 2.765 0.610 9.392 1.00 15.00 H new ATOM 0 HG2 ARG A 26 4.501 -0.039 11.799 1.00 15.00 H new ATOM 0 HG3 ARG A 26 4.257 1.552 11.106 1.00 15.00 H new ATOM 0 HD2 ARG A 26 1.707 1.090 11.522 1.00 15.00 H new ATOM 0 HD3 ARG A 26 2.269 -0.176 12.595 1.00 15.00 H new ATOM 0 HE ARG A 26 3.420 2.530 12.992 1.00 15.00 H new ATOM 0 HH11 ARG A 26 1.245 -0.033 14.108 1.00 15.00 H new ATOM 0 HH12 ARG A 26 0.978 0.732 15.679 1.00 15.00 H new ATOM 0 HH21 ARG A 26 3.042 3.507 14.974 1.00 15.00 H new ATOM 0 HH22 ARG A 26 1.994 2.732 16.168 1.00 15.00 H new ATOM 249 N PRO A 27 1.040 -1.747 8.345 1.00 15.00 N ATOM 250 CA PRO A 27 0.508 -2.049 7.015 1.00 15.00 C ATOM 251 C PRO A 27 0.567 -0.848 6.077 1.00 15.00 C ATOM 252 O PRO A 27 -0.067 0.183 6.296 1.00 15.00 O ATOM 253 CB PRO A 27 -0.969 -2.339 7.305 1.00 15.00 C ATOM 254 CG PRO A 27 -1.276 -1.448 8.462 1.00 15.00 C ATOM 255 CD PRO A 27 -0.036 -1.483 9.309 1.00 15.00 C ATOM 0 HA PRO A 27 1.068 -2.851 6.534 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.599 -2.112 6.445 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -1.132 -3.388 7.552 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.502 -0.434 8.132 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -2.145 -1.804 9.016 1.00 15.00 H new ATOM 0 HD2 PRO A 27 0.118 -0.539 9.832 1.00 15.00 H new ATOM 0 HD3 PRO A 27 -0.092 -2.263 10.069 1.00 15.00 H new ATOM 263 N PHE A 28 1.398 -0.990 5.062 1.00 15.00 N ATOM 264 CA PHE A 28 1.510 -0.005 4.011 1.00 15.00 C ATOM 265 C PHE A 28 0.817 -0.536 2.771 1.00 15.00 C ATOM 266 O PHE A 28 1.098 -1.646 2.307 1.00 15.00 O ATOM 267 CB PHE A 28 2.984 0.361 3.729 1.00 15.00 C ATOM 268 CG PHE A 28 3.909 -0.796 3.411 1.00 15.00 C ATOM 269 CD1 PHE A 28 4.074 -1.851 4.298 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.640 -0.811 2.233 1.00 15.00 C ATOM 271 CE1 PHE A 28 4.938 -2.889 4.015 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.501 -1.853 1.948 1.00 15.00 C ATOM 273 CZ PHE A 28 5.648 -2.891 2.838 1.00 15.00 C ATOM 0 H PHE A 28 2.014 -1.794 4.946 1.00 15.00 H new ATOM 0 HA PHE A 28 1.023 0.917 4.327 1.00 15.00 H new ATOM 0 HB2 PHE A 28 3.010 1.061 2.894 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.379 0.887 4.598 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.518 -1.859 5.224 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.535 0.002 1.530 1.00 15.00 H new ATOM 0 HE1 PHE A 28 5.056 -3.700 4.718 1.00 15.00 H new ATOM 0 HE2 PHE A 28 6.060 -1.852 1.024 1.00 15.00 H new ATOM 0 HZ PHE A 28 6.320 -3.706 2.613 1.00 15.00 H new ATOM 283 N PHE A 29 -0.092 0.257 2.242 1.00 15.00 N ATOM 284 CA PHE A 29 -0.920 -0.168 1.137 1.00 15.00 C ATOM 285 C PHE A 29 -0.237 0.182 -0.168 1.00 15.00 C ATOM 286 O PHE A 29 -0.024 1.353 -0.490 1.00 15.00 O ATOM 287 CB PHE A 29 -2.308 0.480 1.200 1.00 15.00 C ATOM 288 CG PHE A 29 -3.063 0.187 2.469 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.633 0.693 3.686 1.00 15.00 C ATOM 290 CD2 PHE A 29 -4.200 -0.599 2.442 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.321 0.416 4.849 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.895 -0.876 3.603 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.453 -0.371 4.807 1.00 15.00 C ATOM 0 H PHE A 29 -0.275 1.207 2.564 1.00 15.00 H new ATOM 0 HA PHE A 29 -1.055 -1.248 1.201 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.199 1.559 1.095 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.898 0.135 0.351 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.749 1.312 3.724 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.549 -1.001 1.502 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -2.974 0.815 5.791 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.784 -1.488 3.567 1.00 15.00 H new ATOM 0 HZ PHE A 29 -4.992 -0.591 5.716 1.00 15.00 H new ATOM 303 N ILE A 30 0.135 -0.847 -0.902 1.00 15.00 N ATOM 304 CA ILE A 30 0.852 -0.657 -2.138 1.00 15.00 C ATOM 305 C ILE A 30 -0.089 -0.691 -3.311 1.00 15.00 C ATOM 306 O ILE A 30 -0.859 -1.631 -3.484 1.00 15.00 O ATOM 307 CB ILE A 30 1.927 -1.729 -2.368 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.738 -1.941 -1.108 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.842 -1.292 -3.500 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.700 -3.107 -1.179 1.00 15.00 C ATOM 0 H ILE A 30 -0.049 -1.821 -0.661 1.00 15.00 H new ATOM 0 HA ILE A 30 1.335 0.317 -2.056 1.00 15.00 H new ATOM 0 HB ILE A 30 1.441 -2.668 -2.632 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.301 -1.032 -0.894 1.00 15.00 H new ATOM 0 HG13 ILE A 30 2.056 -2.097 -0.272 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.606 -2.052 -3.665 1.00 15.00 H new ATOM 0 HG22 ILE A 30 2.257 -1.162 -4.411 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.320 -0.348 -3.238 1.00 15.00 H new ATOM 0 HD11 ILE A 30 4.242 -3.190 -0.237 1.00 15.00 H new ATOM 0 HD12 ILE A 30 3.144 -4.027 -1.360 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.408 -2.945 -1.992 1.00 15.00 H new ATOM 322 N ASP A 31 0.002 0.327 -4.117 1.00 15.00 N ATOM 323 CA ASP A 31 -0.707 0.369 -5.378 1.00 15.00 C ATOM 324 C ASP A 31 0.187 -0.211 -6.456 1.00 15.00 C ATOM 325 O ASP A 31 1.167 0.407 -6.876 1.00 15.00 O ATOM 326 CB ASP A 31 -1.133 1.793 -5.734 1.00 15.00 C ATOM 327 CG ASP A 31 -1.403 1.968 -7.213 1.00 15.00 C ATOM 328 OD1 ASP A 31 -2.268 1.252 -7.765 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 -0.729 2.809 -7.837 1.00 15.00 O ATOM 0 H ASP A 31 0.567 1.154 -3.926 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.619 -0.223 -5.295 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -2.030 2.051 -5.172 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.353 2.489 -5.426 1.00 15.00 H new ATOM 334 N HIS A 32 -0.128 -1.429 -6.854 1.00 15.00 N ATOM 335 CA HIS A 32 0.685 -2.168 -7.797 1.00 15.00 C ATOM 336 C HIS A 32 0.318 -1.792 -9.231 1.00 15.00 C ATOM 337 O HIS A 32 0.909 -2.299 -10.184 1.00 15.00 O ATOM 338 CB HIS A 32 0.518 -3.678 -7.550 1.00 15.00 C ATOM 339 CG HIS A 32 1.061 -4.137 -6.215 1.00 15.00 C ATOM 340 ND1 HIS A 32 1.755 -5.316 -6.025 1.00 15.00 N ATOM 341 CD2 HIS A 32 0.976 -3.570 -4.985 1.00 15.00 C ATOM 342 CE1 HIS A 32 2.057 -5.440 -4.736 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.594 -4.400 -4.096 1.00 15.00 N ATOM 0 H HIS A 32 -0.955 -1.933 -6.532 1.00 15.00 H new ATOM 0 HA HIS A 32 1.734 -1.909 -7.650 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.540 -3.932 -7.609 1.00 15.00 H new ATOM 0 HB3 HIS A 32 1.023 -4.226 -8.346 1.00 15.00 H new ATOM 0 HD1 HIS A 32 1.997 -5.985 -6.756 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.503 -2.628 -4.751 1.00 15.00 H new ATOM 0 HE1 HIS A 32 2.596 -6.264 -4.292 1.00 15.00 H new ATOM 352 N ASN A 33 -0.639 -0.876 -9.373 1.00 15.00 N ATOM 353 CA ASN A 33 -1.047 -0.385 -10.687 1.00 15.00 C ATOM 354 C ASN A 33 -0.167 0.784 -11.103 1.00 15.00 C ATOM 355 O ASN A 33 0.674 0.661 -11.994 1.00 15.00 O ATOM 356 CB ASN A 33 -2.510 0.075 -10.682 1.00 15.00 C ATOM 357 CG ASN A 33 -3.478 -0.989 -10.217 1.00 15.00 C ATOM 358 OD1 ASN A 33 -3.981 -1.783 -11.015 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.772 -0.988 -8.929 1.00 15.00 N ATOM 0 H ASN A 33 -1.146 -0.459 -8.593 1.00 15.00 H new ATOM 0 HA ASN A 33 -0.939 -1.208 -11.394 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.605 0.948 -10.036 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -2.786 0.391 -11.688 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -4.440 -1.663 -8.558 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -3.331 -0.312 -8.306 1.00 15.00 H new ATOM 366 N THR A 34 -0.339 1.914 -10.419 1.00 15.00 N ATOM 367 CA THR A 34 0.408 3.126 -10.726 1.00 15.00 C ATOM 368 C THR A 34 1.768 3.089 -10.043 1.00 15.00 C ATOM 369 O THR A 34 2.587 3.992 -10.216 1.00 15.00 O ATOM 370 CB THR A 34 -0.352 4.382 -10.263 1.00 15.00 C ATOM 371 OG1 THR A 34 -1.732 4.057 -10.034 1.00 15.00 O ATOM 372 CG2 THR A 34 -0.247 5.489 -11.301 1.00 15.00 C ATOM 0 H THR A 34 -0.995 2.012 -9.644 1.00 15.00 H new ATOM 0 HA THR A 34 0.536 3.172 -11.808 1.00 15.00 H new ATOM 0 HB THR A 34 0.097 4.736 -9.335 1.00 15.00 H new ATOM 0 HG1 THR A 34 -1.833 3.670 -9.139 1.00 15.00 H new ATOM 0 HG21 THR A 34 -0.791 6.367 -10.953 1.00 15.00 H new ATOM 0 HG22 THR A 34 0.801 5.748 -11.452 1.00 15.00 H new ATOM 0 HG23 THR A 34 -0.675 5.146 -12.243 1.00 15.00 H new ATOM 380 N LYS A 35 1.982 2.031 -9.255 1.00 15.00 N ATOM 381 CA LYS A 35 3.259 1.774 -8.590 1.00 15.00 C ATOM 382 C LYS A 35 3.492 2.785 -7.465 1.00 15.00 C ATOM 383 O LYS A 35 4.631 3.075 -7.101 1.00 15.00 O ATOM 384 CB LYS A 35 4.414 1.810 -9.605 1.00 15.00 C ATOM 385 CG LYS A 35 4.165 0.985 -10.870 1.00 15.00 C ATOM 386 CD LYS A 35 3.779 -0.454 -10.556 1.00 15.00 C ATOM 387 CE LYS A 35 3.577 -1.274 -11.823 1.00 15.00 C ATOM 388 NZ LYS A 35 3.256 -2.697 -11.523 1.00 15.00 N1+ ATOM 0 H LYS A 35 1.270 1.327 -9.061 1.00 15.00 H new ATOM 0 HA LYS A 35 3.224 0.777 -8.150 1.00 15.00 H new ATOM 0 HB2 LYS A 35 4.599 2.845 -9.891 1.00 15.00 H new ATOM 0 HB3 LYS A 35 5.320 1.446 -9.120 1.00 15.00 H new ATOM 0 HG2 LYS A 35 3.373 1.452 -11.455 1.00 15.00 H new ATOM 0 HG3 LYS A 35 5.063 0.991 -11.488 1.00 15.00 H new ATOM 0 HD2 LYS A 35 4.556 -0.914 -9.945 1.00 15.00 H new ATOM 0 HD3 LYS A 35 2.862 -0.464 -9.966 1.00 15.00 H new ATOM 0 HE2 LYS A 35 2.771 -0.837 -12.412 1.00 15.00 H new ATOM 0 HE3 LYS A 35 4.479 -1.227 -12.433 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 3.227 -3.241 -12.409 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 3.986 -3.093 -10.898 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 2.330 -2.752 -11.052 1.00 15.00 H new ATOM 402 N THR A 36 2.399 3.256 -6.873 1.00 15.00 N ATOM 403 CA THR A 36 2.465 4.276 -5.828 1.00 15.00 C ATOM 404 C THR A 36 2.171 3.665 -4.457 1.00 15.00 C ATOM 405 O THR A 36 1.452 2.685 -4.362 1.00 15.00 O ATOM 406 CB THR A 36 1.480 5.432 -6.105 1.00 15.00 C ATOM 407 OG1 THR A 36 0.136 4.939 -6.238 1.00 15.00 O ATOM 408 CG2 THR A 36 1.875 6.184 -7.368 1.00 15.00 C ATOM 0 H THR A 36 1.453 2.947 -7.099 1.00 15.00 H new ATOM 0 HA THR A 36 3.478 4.679 -5.830 1.00 15.00 H new ATOM 0 HB THR A 36 1.523 6.115 -5.256 1.00 15.00 H new ATOM 0 HG1 THR A 36 0.098 4.286 -6.968 1.00 15.00 H new ATOM 0 HG21 THR A 36 1.168 6.994 -7.545 1.00 15.00 H new ATOM 0 HG22 THR A 36 2.877 6.596 -7.248 1.00 15.00 H new ATOM 0 HG23 THR A 36 1.863 5.501 -8.217 1.00 15.00 H new ATOM 416 N THR A 37 2.742 4.219 -3.399 1.00 15.00 N ATOM 417 CA THR A 37 2.557 3.662 -2.064 1.00 15.00 C ATOM 418 C THR A 37 1.942 4.674 -1.097 1.00 15.00 C ATOM 419 O THR A 37 2.254 5.866 -1.147 1.00 15.00 O ATOM 420 CB THR A 37 3.895 3.158 -1.512 1.00 15.00 C ATOM 421 OG1 THR A 37 4.947 4.060 -1.882 1.00 15.00 O ATOM 422 CG2 THR A 37 4.203 1.770 -2.041 1.00 15.00 C ATOM 0 H THR A 37 3.334 5.049 -3.436 1.00 15.00 H new ATOM 0 HA THR A 37 1.860 2.829 -2.154 1.00 15.00 H new ATOM 0 HB THR A 37 3.824 3.110 -0.425 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.781 3.786 -1.446 1.00 15.00 H new ATOM 0 HG21 THR A 37 5.157 1.430 -1.637 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.414 1.082 -1.737 1.00 15.00 H new ATOM 0 HG23 THR A 37 4.259 1.800 -3.129 1.00 15.00 H new ATOM 430 N THR A 38 1.044 4.197 -0.238 1.00 15.00 N ATOM 431 CA THR A 38 0.396 5.042 0.756 1.00 15.00 C ATOM 432 C THR A 38 0.039 4.224 1.999 1.00 15.00 C ATOM 433 O THR A 38 -0.190 3.025 1.906 1.00 15.00 O ATOM 434 CB THR A 38 -0.867 5.724 0.188 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.396 6.646 1.146 1.00 15.00 O ATOM 436 CG2 THR A 38 -1.933 4.704 -0.177 1.00 15.00 C ATOM 0 H THR A 38 0.748 3.221 -0.213 1.00 15.00 H new ATOM 0 HA THR A 38 1.102 5.825 1.033 1.00 15.00 H new ATOM 0 HB THR A 38 -0.580 6.257 -0.718 1.00 15.00 H new ATOM 0 HG1 THR A 38 -1.937 7.321 0.686 1.00 15.00 H new ATOM 0 HG21 THR A 38 -2.808 5.219 -0.574 1.00 15.00 H new ATOM 0 HG22 THR A 38 -1.541 4.022 -0.931 1.00 15.00 H new ATOM 0 HG23 THR A 38 -2.216 4.139 0.711 1.00 15.00 H new ATOM 444 N TRP A 39 0.019 4.859 3.163 1.00 15.00 N ATOM 445 CA TRP A 39 -0.281 4.149 4.409 1.00 15.00 C ATOM 446 C TRP A 39 -1.772 4.159 4.694 1.00 15.00 C ATOM 447 O TRP A 39 -2.244 3.503 5.624 1.00 15.00 O ATOM 448 CB TRP A 39 0.439 4.793 5.589 1.00 15.00 C ATOM 449 CG TRP A 39 1.902 4.966 5.376 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.512 6.015 4.763 1.00 15.00 C ATOM 451 CD2 TRP A 39 2.937 4.066 5.780 1.00 15.00 C ATOM 452 NE1 TRP A 39 3.874 5.827 4.763 1.00 15.00 N ATOM 453 CE2 TRP A 39 4.159 4.637 5.385 1.00 15.00 C ATOM 454 CE3 TRP A 39 2.948 2.834 6.441 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.380 4.016 5.631 1.00 15.00 C ATOM 456 CZ3 TRP A 39 4.161 2.221 6.683 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.362 2.811 6.280 1.00 15.00 C ATOM 0 H TRP A 39 0.205 5.856 3.276 1.00 15.00 H new ATOM 0 HA TRP A 39 0.062 3.122 4.284 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.008 5.767 5.788 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.280 4.182 6.478 1.00 15.00 H new ATOM 0 HD1 TRP A 39 2.003 6.868 4.339 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.561 6.468 4.365 1.00 15.00 H new ATOM 0 HE3 TRP A 39 2.025 2.371 6.756 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.310 4.469 5.320 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 4.182 1.269 7.193 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.295 2.306 6.485 1.00 15.00 H new ATOM 468 N GLU A 40 -2.508 4.912 3.903 1.00 15.00 N ATOM 469 CA GLU A 40 -3.912 5.131 4.169 1.00 15.00 C ATOM 470 C GLU A 40 -4.772 4.132 3.399 1.00 15.00 C ATOM 471 O GLU A 40 -4.312 3.504 2.445 1.00 15.00 O ATOM 472 CB GLU A 40 -4.265 6.593 3.868 1.00 15.00 C ATOM 473 CG GLU A 40 -4.136 7.007 2.410 1.00 15.00 C ATOM 474 CD GLU A 40 -5.389 6.734 1.606 1.00 15.00 C ATOM 475 OE1 GLU A 40 -6.449 7.289 1.969 1.00 15.00 O ATOM 476 OE2 GLU A 40 -5.315 5.994 0.609 1.00 15.00 O1- ATOM 0 H GLU A 40 -2.155 5.383 3.070 1.00 15.00 H new ATOM 0 HA GLU A 40 -4.124 4.955 5.224 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -5.290 6.776 4.191 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.622 7.236 4.469 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -3.902 8.070 2.359 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -3.298 6.475 1.959 1.00 15.00 H new ATOM 483 N ASP A 41 -6.016 3.993 3.827 1.00 15.00 N ATOM 484 CA ASP A 41 -6.892 2.936 3.333 1.00 15.00 C ATOM 485 C ASP A 41 -7.746 3.411 2.165 1.00 15.00 C ATOM 486 O ASP A 41 -8.588 4.296 2.327 1.00 15.00 O ATOM 487 CB ASP A 41 -7.830 2.451 4.444 1.00 15.00 C ATOM 488 CG ASP A 41 -7.126 1.779 5.600 1.00 15.00 C ATOM 489 OD1 ASP A 41 -6.386 2.464 6.330 1.00 15.00 O ATOM 490 OD2 ASP A 41 -7.363 0.573 5.824 1.00 15.00 O1- ATOM 0 H ASP A 41 -6.447 4.603 4.521 1.00 15.00 H new ATOM 0 HA ASP A 41 -6.246 2.124 2.999 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -8.396 3.302 4.823 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -8.550 1.753 4.017 1.00 15.00 H new ATOM 495 N PRO A 42 -7.585 2.794 0.982 1.00 15.00 N ATOM 496 CA PRO A 42 -8.421 3.092 -0.186 1.00 15.00 C ATOM 497 C PRO A 42 -9.857 2.606 0.009 1.00 15.00 C ATOM 498 O PRO A 42 -10.734 2.877 -0.805 1.00 15.00 O ATOM 499 CB PRO A 42 -7.747 2.326 -1.321 1.00 15.00 C ATOM 500 CG PRO A 42 -7.040 1.207 -0.642 1.00 15.00 C ATOM 501 CD PRO A 42 -6.571 1.765 0.677 1.00 15.00 C ATOM 0 HA PRO A 42 -8.496 4.163 -0.375 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -8.478 1.956 -2.040 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -7.052 2.960 -1.871 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -7.705 0.356 -0.493 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -6.199 0.854 -1.240 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -6.531 0.997 1.449 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.571 2.193 0.602 1.00 15.00 H new ATOM 509 N ARG A 43 -10.074 1.838 1.072 1.00 15.00 N ATOM 510 CA ARG A 43 -11.409 1.356 1.413 1.00 15.00 C ATOM 511 C ARG A 43 -12.282 2.495 1.936 1.00 15.00 C ATOM 512 O ARG A 43 -13.508 2.444 1.851 1.00 15.00 O ATOM 513 CB ARG A 43 -11.331 0.232 2.456 1.00 15.00 C ATOM 514 CG ARG A 43 -10.463 0.575 3.656 1.00 15.00 C ATOM 515 CD ARG A 43 -10.598 -0.440 4.784 1.00 15.00 C ATOM 516 NE ARG A 43 -10.354 -1.812 4.348 1.00 15.00 N ATOM 517 CZ ARG A 43 -9.245 -2.503 4.626 1.00 15.00 C ATOM 518 NH1 ARG A 43 -8.194 -1.914 5.187 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -9.176 -3.791 4.320 1.00 15.00 N ATOM 0 H ARG A 43 -9.341 1.535 1.714 1.00 15.00 H new ATOM 0 HA ARG A 43 -11.863 0.960 0.505 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -12.338 -0.002 2.801 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -10.940 -0.667 1.980 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -9.420 0.628 3.343 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -10.735 1.563 4.027 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -9.897 -0.187 5.579 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -11.600 -0.372 5.209 1.00 15.00 H new ATOM 0 HE ARG A 43 -11.077 -2.273 3.795 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -8.226 -0.920 5.412 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -7.355 -2.456 5.393 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -9.969 -4.252 3.873 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -8.330 -4.321 4.531 1.00 15.00 H new ATOM 533 N LEU A 44 -11.638 3.507 2.511 1.00 15.00 N ATOM 534 CA LEU A 44 -12.345 4.670 3.037 1.00 15.00 C ATOM 535 C LEU A 44 -12.701 5.642 1.927 1.00 15.00 C ATOM 536 O LEU A 44 -13.452 6.596 2.123 1.00 15.00 O ATOM 537 CB LEU A 44 -11.511 5.373 4.112 1.00 15.00 C ATOM 538 CG LEU A 44 -11.135 4.506 5.315 1.00 15.00 C ATOM 539 CD1 LEU A 44 -10.306 5.305 6.304 1.00 15.00 C ATOM 540 CD2 LEU A 44 -12.382 3.952 5.991 1.00 15.00 C ATOM 0 H LEU A 44 -10.625 3.545 2.624 1.00 15.00 H new ATOM 0 HA LEU A 44 -13.271 4.318 3.491 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -10.595 5.746 3.653 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -12.065 6.241 4.469 1.00 15.00 H new ATOM 0 HG LEU A 44 -10.538 3.666 4.959 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -10.046 4.674 7.154 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -9.394 5.652 5.818 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -10.881 6.163 6.651 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -12.091 3.338 6.844 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -13.007 4.777 6.333 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -12.941 3.344 5.280 1.00 15.00 H new ATOM 552 N LYS A 45 -12.153 5.380 0.764 1.00 15.00 N ATOM 553 CA LYS A 45 -12.270 6.278 -0.373 1.00 15.00 C ATOM 554 C LYS A 45 -12.181 5.504 -1.683 1.00 15.00 C ATOM 555 O LYS A 45 -11.082 5.454 -2.276 1.00 15.00 O ATOM 556 CB LYS A 45 -11.174 7.351 -0.320 1.00 15.00 C ATOM 557 CG LYS A 45 -9.839 6.833 0.197 1.00 15.00 C ATOM 558 CD LYS A 45 -8.684 7.722 -0.233 1.00 15.00 C ATOM 559 CE LYS A 45 -8.015 7.202 -1.498 1.00 15.00 C ATOM 560 NZ LYS A 45 -8.973 7.058 -2.626 1.00 15.00 N1+ ATOM 0 H LYS A 45 -11.611 4.537 0.574 1.00 15.00 H new ATOM 0 HA LYS A 45 -13.244 6.765 -0.324 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -11.032 7.763 -1.319 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -11.509 8.169 0.318 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -9.868 6.776 1.285 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -9.675 5.820 -0.171 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -9.048 8.735 -0.404 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -7.950 7.779 0.570 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -7.215 7.882 -1.789 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -7.553 6.237 -1.291 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -8.455 6.799 -3.490 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -9.665 6.315 -2.401 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -9.470 7.959 -2.777 1.00 15.00 H new TER 574 LYS A 45 ATOM 575 N GLN B 112 8.637 10.136 6.299 1.00 15.00 N ATOM 576 CA GLN B 112 7.569 9.164 5.981 1.00 15.00 C ATOM 577 C GLN B 112 7.671 8.723 4.526 1.00 15.00 C ATOM 578 O GLN B 112 7.493 9.526 3.610 1.00 15.00 O ATOM 579 CB GLN B 112 6.192 9.782 6.238 1.00 15.00 C ATOM 580 CG GLN B 112 5.036 8.822 6.006 1.00 15.00 C ATOM 581 CD GLN B 112 3.686 9.506 6.059 1.00 15.00 C ATOM 582 OE1 GLN B 112 3.180 9.983 5.045 1.00 15.00 O ATOM 583 NE2 GLN B 112 3.087 9.554 7.238 1.00 15.00 N ATOM 0 HA GLN B 112 7.693 8.294 6.626 1.00 15.00 H new ATOM 0 HB2 GLN B 112 6.152 10.143 7.266 1.00 15.00 H new ATOM 0 HB3 GLN B 112 6.067 10.650 5.591 1.00 15.00 H new ATOM 0 HG2 GLN B 112 5.157 8.342 5.035 1.00 15.00 H new ATOM 0 HG3 GLN B 112 5.068 8.033 6.757 1.00 15.00 H new ATOM 0 HE21 GLN B 112 3.539 9.147 8.057 1.00 15.00 H new ATOM 0 HE22 GLN B 112 2.173 9.998 7.328 1.00 15.00 H new ATOM 592 N ILE B 113 7.953 7.446 4.320 1.00 15.00 N ATOM 593 CA ILE B 113 8.086 6.900 2.977 1.00 15.00 C ATOM 594 C ILE B 113 7.710 5.414 2.961 1.00 15.00 C ATOM 595 O ILE B 113 8.371 4.586 3.590 1.00 15.00 O ATOM 596 CB ILE B 113 9.520 7.113 2.414 1.00 15.00 C ATOM 597 CG1 ILE B 113 9.669 6.471 1.028 1.00 15.00 C ATOM 598 CG2 ILE B 113 10.577 6.578 3.372 1.00 15.00 C ATOM 599 CD1 ILE B 113 8.828 7.133 -0.044 1.00 15.00 C ATOM 0 H ILE B 113 8.095 6.766 5.067 1.00 15.00 H new ATOM 0 HA ILE B 113 7.396 7.439 2.328 1.00 15.00 H new ATOM 0 HB ILE B 113 9.675 8.187 2.310 1.00 15.00 H new ATOM 0 HG12 ILE B 113 10.717 6.509 0.730 1.00 15.00 H new ATOM 0 HG13 ILE B 113 9.395 5.418 1.094 1.00 15.00 H new ATOM 0 HG21 ILE B 113 11.568 6.742 2.949 1.00 15.00 H new ATOM 0 HG22 ILE B 113 10.499 7.098 4.327 1.00 15.00 H new ATOM 0 HG23 ILE B 113 10.421 5.510 3.527 1.00 15.00 H new ATOM 0 HD11 ILE B 113 8.986 6.625 -0.995 1.00 15.00 H new ATOM 0 HD12 ILE B 113 7.775 7.071 0.230 1.00 15.00 H new ATOM 0 HD13 ILE B 113 9.118 8.180 -0.139 1.00 15.00 H new ATOM 611 N PRO B 114 6.612 5.066 2.272 1.00 15.00 N ATOM 612 CA PRO B 114 6.159 3.686 2.160 1.00 15.00 C ATOM 613 C PRO B 114 6.862 2.922 1.032 1.00 15.00 C ATOM 614 O PRO B 114 6.805 3.323 -0.131 1.00 15.00 O ATOM 615 CB PRO B 114 4.665 3.829 1.871 1.00 15.00 C ATOM 616 CG PRO B 114 4.489 5.183 1.257 1.00 15.00 C ATOM 617 CD PRO B 114 5.723 5.997 1.559 1.00 15.00 C ATOM 0 HA PRO B 114 6.380 3.111 3.059 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.322 3.046 1.194 1.00 15.00 H new ATOM 0 HB3 PRO B 114 4.080 3.737 2.786 1.00 15.00 H new ATOM 0 HG2 PRO B 114 4.344 5.097 0.180 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.602 5.672 1.660 1.00 15.00 H new ATOM 0 HD2 PRO B 114 6.187 6.368 0.645 1.00 15.00 H new ATOM 0 HD3 PRO B 114 5.485 6.867 2.172 1.00 15.00 H new ATOM 625 N PRO B 115 7.564 1.829 1.376 1.00 15.00 N ATOM 626 CA PRO B 115 8.215 0.948 0.392 1.00 15.00 C ATOM 627 C PRO B 115 7.240 0.357 -0.628 1.00 15.00 C ATOM 628 O PRO B 115 6.180 -0.140 -0.260 1.00 15.00 O ATOM 629 CB PRO B 115 8.776 -0.185 1.255 1.00 15.00 C ATOM 630 CG PRO B 115 8.940 0.405 2.608 1.00 15.00 C ATOM 631 CD PRO B 115 7.815 1.384 2.760 1.00 15.00 C ATOM 0 HA PRO B 115 8.954 1.495 -0.194 1.00 15.00 H new ATOM 0 HB2 PRO B 115 8.097 -1.038 1.276 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.728 -0.545 0.864 1.00 15.00 H new ATOM 0 HG2 PRO B 115 8.897 -0.364 3.379 1.00 15.00 H new ATOM 0 HG3 PRO B 115 9.906 0.900 2.705 1.00 15.00 H new ATOM 0 HD2 PRO B 115 6.933 0.918 3.199 1.00 15.00 H new ATOM 0 HD3 PRO B 115 8.091 2.217 3.407 1.00 15.00 H new ATOM 639 N PRO B 116 7.561 0.438 -1.931 1.00 15.00 N ATOM 640 CA PRO B 116 6.906 -0.260 -2.972 1.00 15.00 C ATOM 641 C PRO B 116 6.724 -1.703 -2.737 1.00 15.00 C ATOM 642 O PRO B 116 7.125 -2.343 -1.765 1.00 15.00 O ATOM 643 CB PRO B 116 7.832 -0.106 -4.200 1.00 15.00 C ATOM 644 CG PRO B 116 9.046 0.483 -3.638 1.00 15.00 C ATOM 645 CD PRO B 116 8.501 1.312 -2.553 1.00 15.00 C ATOM 0 HA PRO B 116 5.903 0.153 -3.080 1.00 15.00 H new ATOM 0 HB2 PRO B 116 8.034 -1.067 -4.674 1.00 15.00 H new ATOM 0 HB3 PRO B 116 7.388 0.537 -4.960 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.735 -0.276 -3.267 1.00 15.00 H new ATOM 0 HG3 PRO B 116 9.591 1.076 -4.372 1.00 15.00 H new ATOM 0 HD2 PRO B 116 9.278 1.631 -1.858 1.00 15.00 H new ATOM 0 HD3 PRO B 116 8.024 2.215 -2.934 1.00 15.00 H new ATOM 653 N TYR B 117 6.152 -2.139 -3.748 1.00 15.00 N ATOM 654 CA TYR B 117 5.759 -3.526 -3.946 1.00 15.00 C ATOM 655 C TYR B 117 6.965 -4.386 -4.313 1.00 15.00 C ATOM 656 O TYR B 117 7.841 -3.955 -5.063 1.00 15.00 O ATOM 657 CB TYR B 117 4.703 -3.621 -5.046 1.00 15.00 C ATOM 658 CG TYR B 117 5.190 -3.233 -6.423 1.00 15.00 C ATOM 659 CD1 TYR B 117 5.391 -1.904 -6.765 1.00 15.00 C ATOM 660 CD2 TYR B 117 5.445 -4.202 -7.381 1.00 15.00 C ATOM 661 CE1 TYR B 117 5.834 -1.554 -8.023 1.00 15.00 C ATOM 662 CE2 TYR B 117 5.885 -3.864 -8.639 1.00 15.00 C ATOM 663 CZ TYR B 117 6.080 -2.540 -8.959 1.00 15.00 C ATOM 664 OH TYR B 117 6.515 -2.200 -10.220 1.00 15.00 O ATOM 0 H TYR B 117 5.908 -1.541 -4.537 1.00 15.00 H new ATOM 0 HA TYR B 117 5.340 -3.897 -3.011 1.00 15.00 H new ATOM 0 HB2 TYR B 117 4.327 -4.644 -5.083 1.00 15.00 H new ATOM 0 HB3 TYR B 117 3.861 -2.982 -4.779 1.00 15.00 H new ATOM 0 HD1 TYR B 117 5.198 -1.132 -6.035 1.00 15.00 H new ATOM 0 HD2 TYR B 117 5.295 -5.243 -7.134 1.00 15.00 H new ATOM 0 HE1 TYR B 117 5.988 -0.515 -8.275 1.00 15.00 H new ATOM 0 HE2 TYR B 117 6.077 -4.634 -9.372 1.00 15.00 H new ATOM 0 HH TYR B 117 6.641 -3.013 -10.753 1.00 15.00 H new ATOM 674 N VAL B 118 7.001 -5.601 -3.785 1.00 15.00 N ATOM 675 CA VAL B 118 8.012 -6.572 -4.180 1.00 15.00 C ATOM 676 C VAL B 118 7.390 -7.545 -5.174 1.00 15.00 C ATOM 677 O VAL B 118 8.074 -8.156 -5.997 1.00 15.00 O ATOM 678 CB VAL B 118 8.587 -7.340 -2.962 1.00 15.00 C ATOM 679 CG1 VAL B 118 7.535 -8.236 -2.320 1.00 15.00 C ATOM 680 CG2 VAL B 118 9.811 -8.149 -3.361 1.00 15.00 C ATOM 0 H VAL B 118 6.343 -5.938 -3.083 1.00 15.00 H new ATOM 0 HA VAL B 118 8.845 -6.040 -4.640 1.00 15.00 H new ATOM 0 HB VAL B 118 8.890 -6.601 -2.221 1.00 15.00 H new ATOM 0 HG11 VAL B 118 7.972 -8.759 -1.470 1.00 15.00 H new ATOM 0 HG12 VAL B 118 6.697 -7.627 -1.980 1.00 15.00 H new ATOM 0 HG13 VAL B 118 7.182 -8.963 -3.051 1.00 15.00 H new ATOM 0 HG21 VAL B 118 10.197 -8.679 -2.490 1.00 15.00 H new ATOM 0 HG22 VAL B 118 9.536 -8.869 -4.132 1.00 15.00 H new ATOM 0 HG23 VAL B 118 10.579 -7.480 -3.748 1.00 15.00 H new ATOM 690 N GLU B 119 6.072 -7.650 -5.091 1.00 15.00 N ATOM 691 CA GLU B 119 5.287 -8.478 -5.989 1.00 15.00 C ATOM 692 C GLU B 119 4.743 -7.615 -7.114 1.00 15.00 C ATOM 693 O GLU B 119 3.999 -6.674 -6.849 1.00 15.00 O ATOM 694 CB GLU B 119 4.120 -9.103 -5.229 1.00 15.00 C ATOM 695 CG GLU B 119 4.539 -9.931 -4.028 1.00 15.00 C ATOM 696 CD GLU B 119 5.103 -11.280 -4.415 1.00 15.00 C ATOM 697 OE1 GLU B 119 6.317 -11.370 -4.672 1.00 15.00 O1- ATOM 698 OE2 GLU B 119 4.328 -12.261 -4.451 1.00 15.00 O ATOM 0 H GLU B 119 5.515 -7.158 -4.392 1.00 15.00 H new ATOM 0 HA GLU B 119 5.918 -9.268 -6.396 1.00 15.00 H new ATOM 0 HB2 GLU B 119 3.451 -8.310 -4.895 1.00 15.00 H new ATOM 0 HB3 GLU B 119 3.551 -9.734 -5.912 1.00 15.00 H new ATOM 0 HG2 GLU B 119 5.286 -9.381 -3.456 1.00 15.00 H new ATOM 0 HG3 GLU B 119 3.679 -10.076 -3.374 1.00 15.00 H new ATOM 705 N PRO B 120 5.105 -7.909 -8.371 1.00 15.00 N ATOM 706 CA PRO B 120 4.688 -7.107 -9.528 1.00 15.00 C ATOM 707 C PRO B 120 3.170 -6.944 -9.611 1.00 15.00 C ATOM 708 O PRO B 120 2.490 -7.893 -10.053 1.00 15.00 O ATOM 709 CB PRO B 120 5.211 -7.897 -10.738 1.00 15.00 C ATOM 710 CG PRO B 120 5.559 -9.250 -10.211 1.00 15.00 C ATOM 711 CD PRO B 120 5.935 -9.053 -8.771 1.00 15.00 C ATOM 712 OXT PRO B 120 2.664 -5.862 -9.245 1.00 15.00 O ATOM 0 HA PRO B 120 5.080 -6.092 -9.471 1.00 15.00 H new ATOM 0 HB2 PRO B 120 4.455 -7.963 -11.520 1.00 15.00 H new ATOM 0 HB3 PRO B 120 6.082 -7.411 -11.177 1.00 15.00 H new ATOM 0 HG2 PRO B 120 4.715 -9.933 -10.303 1.00 15.00 H new ATOM 0 HG3 PRO B 120 6.385 -9.686 -10.773 1.00 15.00 H new ATOM 0 HD2 PRO B 120 5.720 -9.938 -8.172 1.00 15.00 H new ATOM 0 HD3 PRO B 120 6.998 -8.841 -8.656 1.00 15.00 H new TER 720 PRO B 120