USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 354 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 32 HIS : no HD1:sc= -0.254 K(o=-0.31,f=-1.3) USER MOD Set 1.2: B 117 TYR OH : rot 67:sc= -0.0582! USER MOD Set 2.1: A 38 THR OG1 : rot 18:sc= 0.795 USER MOD Set 2.2: A 45 LYS NZ :NH3+ 166:sc= -0.272 (180deg=-0.719) USER MOD Set 3.1: A 33 ASN : amide:sc= -0.197 X(o=-0.2,f=-0.31) USER MOD Set 3.2: A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 161:sc= -0.173 (180deg=-0.801) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -5.67! C(o=-5.7!,f=-14!) USER MOD Single : A 35 LYS NZ :NH3+ -168:sc= 1.26 (180deg=1.03) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 31:sc= 0.237 USER MOD Single : B 112 THR OG1 : rot 180:sc= 0 USER MOD Single : B 118 MET CE :methyl -162:sc= -0.18 (180deg=-0.685) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 12.554 -6.117 1.107 1.00 15.00 N ATOM 2 CA PHE A 12 12.308 -5.256 2.282 1.00 15.00 C ATOM 3 C PHE A 12 11.315 -4.159 1.929 1.00 15.00 C ATOM 4 O PHE A 12 11.434 -3.510 0.890 1.00 15.00 O ATOM 5 CB PHE A 12 13.625 -4.655 2.809 1.00 15.00 C ATOM 6 CG PHE A 12 14.312 -3.699 1.868 1.00 15.00 C ATOM 7 CD1 PHE A 12 15.095 -4.170 0.826 1.00 15.00 C ATOM 8 CD2 PHE A 12 14.185 -2.329 2.038 1.00 15.00 C ATOM 9 CE1 PHE A 12 15.733 -3.293 -0.029 1.00 15.00 C ATOM 10 CE2 PHE A 12 14.821 -1.447 1.185 1.00 15.00 C ATOM 11 CZ PHE A 12 15.596 -1.931 0.150 1.00 15.00 C ATOM 0 HA PHE A 12 11.881 -5.868 3.076 1.00 15.00 H new ATOM 0 HB2 PHE A 12 13.420 -4.135 3.745 1.00 15.00 H new ATOM 0 HB3 PHE A 12 14.311 -5.470 3.040 1.00 15.00 H new ATOM 0 HD1 PHE A 12 15.207 -5.234 0.681 1.00 15.00 H new ATOM 0 HD2 PHE A 12 13.581 -1.946 2.847 1.00 15.00 H new ATOM 0 HE1 PHE A 12 16.339 -3.673 -0.838 1.00 15.00 H new ATOM 0 HE2 PHE A 12 14.712 -0.382 1.328 1.00 15.00 H new ATOM 0 HZ PHE A 12 16.094 -1.245 -0.519 1.00 15.00 H new ATOM 21 N LEU A 13 10.336 -3.957 2.795 1.00 15.00 N ATOM 22 CA LEU A 13 9.330 -2.930 2.581 1.00 15.00 C ATOM 23 C LEU A 13 9.314 -1.960 3.755 1.00 15.00 C ATOM 24 O LEU A 13 9.970 -2.206 4.771 1.00 15.00 O ATOM 25 CB LEU A 13 7.942 -3.566 2.405 1.00 15.00 C ATOM 26 CG LEU A 13 7.774 -4.434 1.155 1.00 15.00 C ATOM 27 CD1 LEU A 13 6.418 -5.116 1.162 1.00 15.00 C ATOM 28 CD2 LEU A 13 7.933 -3.588 -0.101 1.00 15.00 C ATOM 0 H LEU A 13 10.216 -4.492 3.655 1.00 15.00 H new ATOM 0 HA LEU A 13 9.581 -2.383 1.672 1.00 15.00 H new ATOM 0 HB2 LEU A 13 7.726 -4.176 3.282 1.00 15.00 H new ATOM 0 HB3 LEU A 13 7.197 -2.771 2.378 1.00 15.00 H new ATOM 0 HG LEU A 13 8.548 -5.201 1.159 1.00 15.00 H new ATOM 0 HD11 LEU A 13 6.314 -5.729 0.267 1.00 15.00 H new ATOM 0 HD12 LEU A 13 6.333 -5.748 2.046 1.00 15.00 H new ATOM 0 HD13 LEU A 13 5.631 -4.362 1.178 1.00 15.00 H new ATOM 0 HD21 LEU A 13 7.811 -4.218 -0.982 1.00 15.00 H new ATOM 0 HD22 LEU A 13 7.177 -2.803 -0.109 1.00 15.00 H new ATOM 0 HD23 LEU A 13 8.925 -3.136 -0.112 1.00 15.00 H new ATOM 40 N PRO A 14 8.587 -0.833 3.616 1.00 15.00 N ATOM 41 CA PRO A 14 8.314 0.114 4.716 1.00 15.00 C ATOM 42 C PRO A 14 7.831 -0.542 6.022 1.00 15.00 C ATOM 43 O PRO A 14 7.716 0.136 7.043 1.00 15.00 O ATOM 44 CB PRO A 14 7.199 0.977 4.132 1.00 15.00 C ATOM 45 CG PRO A 14 7.498 1.020 2.680 1.00 15.00 C ATOM 46 CD PRO A 14 8.037 -0.337 2.334 1.00 15.00 C ATOM 0 HA PRO A 14 9.220 0.643 5.010 1.00 15.00 H new ATOM 0 HB2 PRO A 14 6.217 0.544 4.324 1.00 15.00 H new ATOM 0 HB3 PRO A 14 7.198 1.976 4.569 1.00 15.00 H new ATOM 0 HG2 PRO A 14 6.601 1.244 2.102 1.00 15.00 H new ATOM 0 HG3 PRO A 14 8.226 1.799 2.453 1.00 15.00 H new ATOM 0 HD2 PRO A 14 7.255 -0.993 1.953 1.00 15.00 H new ATOM 0 HD3 PRO A 14 8.806 -0.278 1.564 1.00 15.00 H new ATOM 54 N LYS A 15 7.522 -1.842 5.965 1.00 15.00 N ATOM 55 CA LYS A 15 7.120 -2.633 7.134 1.00 15.00 C ATOM 56 C LYS A 15 5.709 -2.286 7.592 1.00 15.00 C ATOM 57 O LYS A 15 5.426 -1.166 8.019 1.00 15.00 O ATOM 58 CB LYS A 15 8.127 -2.480 8.280 1.00 15.00 C ATOM 59 CG LYS A 15 9.504 -3.014 7.925 1.00 15.00 C ATOM 60 CD LYS A 15 10.524 -2.725 9.011 1.00 15.00 C ATOM 61 CE LYS A 15 11.923 -3.110 8.563 1.00 15.00 C ATOM 62 NZ LYS A 15 12.290 -2.450 7.280 1.00 15.00 N1+ ATOM 0 H LYS A 15 7.544 -2.380 5.099 1.00 15.00 H new ATOM 0 HA LYS A 15 7.114 -3.680 6.830 1.00 15.00 H new ATOM 0 HB2 LYS A 15 8.208 -1.427 8.549 1.00 15.00 H new ATOM 0 HB3 LYS A 15 7.754 -3.005 9.159 1.00 15.00 H new ATOM 0 HG2 LYS A 15 9.444 -4.090 7.761 1.00 15.00 H new ATOM 0 HG3 LYS A 15 9.836 -2.567 6.988 1.00 15.00 H new ATOM 0 HD2 LYS A 15 10.499 -1.665 9.265 1.00 15.00 H new ATOM 0 HD3 LYS A 15 10.264 -3.276 9.915 1.00 15.00 H new ATOM 0 HE2 LYS A 15 12.642 -2.832 9.334 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.983 -4.192 8.446 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 13.324 -2.464 7.165 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 11.847 -2.959 6.489 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 11.956 -1.465 7.288 1.00 15.00 H new ATOM 76 N GLY A 16 4.830 -3.270 7.497 1.00 15.00 N ATOM 77 CA GLY A 16 3.437 -3.063 7.823 1.00 15.00 C ATOM 78 C GLY A 16 2.609 -2.871 6.572 1.00 15.00 C ATOM 79 O GLY A 16 1.383 -2.757 6.637 1.00 15.00 O ATOM 0 H GLY A 16 5.060 -4.217 7.197 1.00 15.00 H new ATOM 0 HA2 GLY A 16 3.061 -3.918 8.385 1.00 15.00 H new ATOM 0 HA3 GLY A 16 3.337 -2.189 8.467 1.00 15.00 H new ATOM 83 N TRP A 17 3.294 -2.842 5.432 1.00 15.00 N ATOM 84 CA TRP A 17 2.651 -2.644 4.142 1.00 15.00 C ATOM 85 C TRP A 17 2.676 -3.927 3.326 1.00 15.00 C ATOM 86 O TRP A 17 3.739 -4.484 3.051 1.00 15.00 O ATOM 87 CB TRP A 17 3.346 -1.533 3.349 1.00 15.00 C ATOM 88 CG TRP A 17 3.265 -0.184 3.986 1.00 15.00 C ATOM 89 CD1 TRP A 17 4.079 0.287 4.970 1.00 15.00 C ATOM 90 CD2 TRP A 17 2.342 0.877 3.675 1.00 15.00 C ATOM 91 NE1 TRP A 17 3.732 1.576 5.293 1.00 15.00 N ATOM 92 CE2 TRP A 17 2.673 1.961 4.512 1.00 15.00 C ATOM 93 CE3 TRP A 17 1.270 1.028 2.773 1.00 15.00 C ATOM 94 CZ2 TRP A 17 1.983 3.172 4.475 1.00 15.00 C ATOM 95 CZ3 TRP A 17 0.593 2.227 2.745 1.00 15.00 C ATOM 96 CH2 TRP A 17 0.953 3.288 3.584 1.00 15.00 C ATOM 0 H TRP A 17 4.306 -2.955 5.379 1.00 15.00 H new ATOM 0 HA TRP A 17 1.617 -2.356 4.332 1.00 15.00 H new ATOM 0 HB2 TRP A 17 4.395 -1.798 3.217 1.00 15.00 H new ATOM 0 HB3 TRP A 17 2.903 -1.480 2.354 1.00 15.00 H new ATOM 0 HD1 TRP A 17 4.881 -0.272 5.430 1.00 15.00 H new ATOM 0 HE1 TRP A 17 4.188 2.153 5.999 1.00 15.00 H new ATOM 0 HE3 TRP A 17 0.985 0.219 2.116 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 2.253 3.989 5.127 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -0.233 2.351 2.061 1.00 15.00 H new ATOM 0 HH2 TRP A 17 0.406 4.217 3.526 1.00 15.00 H new ATOM 107 N GLU A 18 1.498 -4.381 2.955 1.00 15.00 N ATOM 108 CA GLU A 18 1.340 -5.507 2.059 1.00 15.00 C ATOM 109 C GLU A 18 1.300 -4.994 0.627 1.00 15.00 C ATOM 110 O GLU A 18 0.857 -3.870 0.383 1.00 15.00 O ATOM 111 CB GLU A 18 0.038 -6.249 2.383 1.00 15.00 C ATOM 112 CG GLU A 18 0.016 -6.897 3.758 1.00 15.00 C ATOM 113 CD GLU A 18 1.058 -7.983 3.914 1.00 15.00 C ATOM 114 OE1 GLU A 18 0.766 -9.145 3.560 1.00 15.00 O1- ATOM 115 OE2 GLU A 18 2.166 -7.683 4.400 1.00 15.00 O ATOM 0 H GLU A 18 0.616 -3.976 3.269 1.00 15.00 H new ATOM 0 HA GLU A 18 2.176 -6.196 2.180 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.794 -5.549 2.310 1.00 15.00 H new ATOM 0 HB3 GLU A 18 -0.126 -7.018 1.628 1.00 15.00 H new ATOM 0 HG2 GLU A 18 0.179 -6.132 4.517 1.00 15.00 H new ATOM 0 HG3 GLU A 18 -0.972 -7.320 3.939 1.00 15.00 H new ATOM 122 N VAL A 19 1.760 -5.792 -0.316 1.00 15.00 N ATOM 123 CA VAL A 19 1.624 -5.430 -1.713 1.00 15.00 C ATOM 124 C VAL A 19 0.493 -6.238 -2.347 1.00 15.00 C ATOM 125 O VAL A 19 0.506 -7.471 -2.341 1.00 15.00 O ATOM 126 CB VAL A 19 2.948 -5.614 -2.503 1.00 15.00 C ATOM 127 CG1 VAL A 19 3.400 -7.066 -2.533 1.00 15.00 C ATOM 128 CG2 VAL A 19 2.801 -5.072 -3.916 1.00 15.00 C ATOM 0 H VAL A 19 2.225 -6.683 -0.145 1.00 15.00 H new ATOM 0 HA VAL A 19 1.380 -4.369 -1.760 1.00 15.00 H new ATOM 0 HB VAL A 19 3.719 -5.047 -1.982 1.00 15.00 H new ATOM 0 HG11 VAL A 19 4.330 -7.146 -3.096 1.00 15.00 H new ATOM 0 HG12 VAL A 19 3.562 -7.418 -1.514 1.00 15.00 H new ATOM 0 HG13 VAL A 19 2.633 -7.676 -3.010 1.00 15.00 H new ATOM 0 HG21 VAL A 19 3.737 -5.208 -4.457 1.00 15.00 H new ATOM 0 HG22 VAL A 19 2.003 -5.608 -4.430 1.00 15.00 H new ATOM 0 HG23 VAL A 19 2.557 -4.011 -3.875 1.00 15.00 H new ATOM 138 N ARG A 20 -0.518 -5.546 -2.848 1.00 15.00 N ATOM 139 CA ARG A 20 -1.641 -6.215 -3.482 1.00 15.00 C ATOM 140 C ARG A 20 -1.789 -5.736 -4.919 1.00 15.00 C ATOM 141 O ARG A 20 -1.823 -4.535 -5.184 1.00 15.00 O ATOM 142 CB ARG A 20 -2.935 -5.975 -2.697 1.00 15.00 C ATOM 143 CG ARG A 20 -4.074 -6.886 -3.136 1.00 15.00 C ATOM 144 CD ARG A 20 -5.344 -6.678 -2.316 1.00 15.00 C ATOM 145 NE ARG A 20 -5.133 -6.847 -0.873 1.00 15.00 N ATOM 146 CZ ARG A 20 -4.746 -7.985 -0.288 1.00 15.00 C ATOM 147 NH1 ARG A 20 -4.493 -9.071 -1.012 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -4.631 -8.034 1.031 1.00 15.00 N ATOM 0 H ARG A 20 -0.584 -4.528 -2.828 1.00 15.00 H new ATOM 0 HA ARG A 20 -1.447 -7.288 -3.487 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -2.743 -6.128 -1.635 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -3.240 -4.936 -2.819 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -4.293 -6.706 -4.189 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -3.757 -7.925 -3.049 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -5.732 -5.677 -2.505 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -6.105 -7.383 -2.651 1.00 15.00 H new ATOM 0 HE ARG A 20 -5.293 -6.038 -0.273 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -4.593 -9.042 -2.027 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -4.198 -9.933 -0.553 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -4.837 -7.207 1.592 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -4.336 -8.898 1.485 1.00 15.00 H new ATOM 162 N HIS A 21 -1.868 -6.680 -5.840 1.00 15.00 N ATOM 163 CA HIS A 21 -1.979 -6.356 -7.251 1.00 15.00 C ATOM 164 C HIS A 21 -3.442 -6.358 -7.682 1.00 15.00 C ATOM 165 O HIS A 21 -4.141 -7.359 -7.531 1.00 15.00 O ATOM 166 CB HIS A 21 -1.188 -7.365 -8.082 1.00 15.00 C ATOM 167 CG HIS A 21 -0.532 -6.763 -9.278 1.00 15.00 C ATOM 168 ND1 HIS A 21 -1.061 -6.828 -10.543 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.627 -6.082 -9.391 1.00 15.00 C ATOM 170 CE1 HIS A 21 -0.256 -6.208 -11.383 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.781 -5.745 -10.711 1.00 15.00 N ATOM 0 H HIS A 21 -1.857 -7.679 -5.635 1.00 15.00 H new ATOM 0 HA HIS A 21 -1.568 -5.360 -7.415 1.00 15.00 H new ATOM 0 HB2 HIS A 21 -0.427 -7.825 -7.452 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -1.858 -8.162 -8.407 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.309 -5.845 -8.588 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.418 -6.097 -12.445 1.00 15.00 H new ATOM 0 HE2 HIS A 21 1.564 -5.225 -11.106 1.00 15.00 H new ATOM 180 N ALA A 22 -3.899 -5.231 -8.209 1.00 15.00 N ATOM 181 CA ALA A 22 -5.274 -5.102 -8.675 1.00 15.00 C ATOM 182 C ALA A 22 -5.327 -5.196 -10.204 1.00 15.00 C ATOM 183 O ALA A 22 -4.283 -5.160 -10.864 1.00 15.00 O ATOM 184 CB ALA A 22 -5.861 -3.779 -8.184 1.00 15.00 C ATOM 0 H ALA A 22 -3.335 -4.389 -8.325 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.872 -5.918 -8.269 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -6.889 -3.685 -8.534 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -5.845 -3.756 -7.094 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -5.268 -2.951 -8.573 1.00 15.00 H new ATOM 190 N PRO A 23 -6.537 -5.331 -10.795 1.00 15.00 N ATOM 191 CA PRO A 23 -6.717 -5.393 -12.260 1.00 15.00 C ATOM 192 C PRO A 23 -6.324 -4.093 -12.968 1.00 15.00 C ATOM 193 O PRO A 23 -6.454 -3.971 -14.183 1.00 15.00 O ATOM 194 CB PRO A 23 -8.218 -5.659 -12.435 1.00 15.00 C ATOM 195 CG PRO A 23 -8.682 -6.166 -11.114 1.00 15.00 C ATOM 196 CD PRO A 23 -7.823 -5.484 -10.092 1.00 15.00 C ATOM 0 HA PRO A 23 -6.078 -6.157 -12.702 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -8.749 -4.749 -12.716 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -8.399 -6.390 -13.223 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -9.736 -5.937 -10.955 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -8.578 -7.249 -11.052 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -8.237 -4.521 -9.793 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -7.720 -6.082 -9.186 1.00 15.00 H new ATOM 204 N ASN A 24 -5.846 -3.126 -12.198 1.00 15.00 N ATOM 205 CA ASN A 24 -5.334 -1.873 -12.741 1.00 15.00 C ATOM 206 C ASN A 24 -3.909 -2.045 -13.247 1.00 15.00 C ATOM 207 O ASN A 24 -3.298 -1.098 -13.743 1.00 15.00 O ATOM 208 CB ASN A 24 -5.414 -0.758 -11.691 1.00 15.00 C ATOM 209 CG ASN A 24 -4.996 -1.216 -10.311 1.00 15.00 C ATOM 210 OD1 ASN A 24 -4.155 -2.101 -10.165 1.00 15.00 O ATOM 211 ND2 ASN A 24 -5.596 -0.632 -9.288 1.00 15.00 N ATOM 0 H ASN A 24 -5.802 -3.186 -11.181 1.00 15.00 H new ATOM 0 HA ASN A 24 -5.957 -1.586 -13.588 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -4.779 0.072 -12.001 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -6.435 -0.379 -11.648 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -5.366 -0.912 -8.334 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -6.289 0.099 -9.452 1.00 15.00 H new ATOM 218 N GLY A 25 -3.393 -3.271 -13.142 1.00 15.00 N ATOM 219 CA GLY A 25 -2.018 -3.538 -13.528 1.00 15.00 C ATOM 220 C GLY A 25 -1.068 -2.840 -12.589 1.00 15.00 C ATOM 221 O GLY A 25 0.112 -2.654 -12.882 1.00 15.00 O ATOM 0 H GLY A 25 -3.905 -4.083 -12.796 1.00 15.00 H new ATOM 0 HA2 GLY A 25 -1.831 -4.612 -13.514 1.00 15.00 H new ATOM 0 HA3 GLY A 25 -1.847 -3.198 -14.549 1.00 15.00 H new ATOM 225 N ARG A 26 -1.609 -2.480 -11.442 1.00 15.00 N ATOM 226 CA ARG A 26 -0.933 -1.644 -10.483 1.00 15.00 C ATOM 227 C ARG A 26 -0.883 -2.334 -9.112 1.00 15.00 C ATOM 228 O ARG A 26 -1.896 -2.847 -8.632 1.00 15.00 O ATOM 229 CB ARG A 26 -1.690 -0.309 -10.384 1.00 15.00 C ATOM 230 CG ARG A 26 -1.327 0.498 -9.168 1.00 15.00 C ATOM 231 CD ARG A 26 0.011 1.192 -9.342 1.00 15.00 C ATOM 232 NE ARG A 26 0.747 1.252 -8.088 1.00 15.00 N ATOM 233 CZ ARG A 26 1.998 1.693 -7.984 1.00 15.00 C ATOM 234 NH1 ARG A 26 2.576 2.311 -9.005 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 2.658 1.556 -6.844 1.00 15.00 N ATOM 0 H ARG A 26 -2.544 -2.766 -11.151 1.00 15.00 H new ATOM 0 HA ARG A 26 0.093 -1.466 -10.805 1.00 15.00 H new ATOM 0 HB2 ARG A 26 -1.486 0.282 -11.277 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -2.762 -0.508 -10.371 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -2.102 1.241 -8.978 1.00 15.00 H new ATOM 0 HG3 ARG A 26 -1.290 -0.154 -8.295 1.00 15.00 H new ATOM 0 HD2 ARG A 26 0.603 0.662 -10.088 1.00 15.00 H new ATOM 0 HD3 ARG A 26 -0.148 2.202 -9.721 1.00 15.00 H new ATOM 0 HE ARG A 26 0.276 0.938 -7.239 1.00 15.00 H new ATOM 0 HH11 ARG A 26 2.061 2.450 -9.875 1.00 15.00 H new ATOM 0 HH12 ARG A 26 3.535 2.647 -8.921 1.00 15.00 H new ATOM 0 HH21 ARG A 26 2.207 1.112 -6.044 1.00 15.00 H new ATOM 0 HH22 ARG A 26 3.617 1.895 -6.766 1.00 15.00 H new ATOM 249 N PRO A 27 0.294 -2.373 -8.466 1.00 15.00 N ATOM 250 CA PRO A 27 0.412 -2.823 -7.084 1.00 15.00 C ATOM 251 C PRO A 27 0.248 -1.665 -6.105 1.00 15.00 C ATOM 252 O PRO A 27 1.057 -0.735 -6.078 1.00 15.00 O ATOM 253 CB PRO A 27 1.847 -3.370 -6.999 1.00 15.00 C ATOM 254 CG PRO A 27 2.504 -3.050 -8.310 1.00 15.00 C ATOM 255 CD PRO A 27 1.610 -2.080 -9.035 1.00 15.00 C ATOM 0 HA PRO A 27 -0.353 -3.555 -6.826 1.00 15.00 H new ATOM 0 HB2 PRO A 27 2.389 -2.911 -6.172 1.00 15.00 H new ATOM 0 HB3 PRO A 27 1.842 -4.445 -6.820 1.00 15.00 H new ATOM 0 HG2 PRO A 27 3.491 -2.616 -8.149 1.00 15.00 H new ATOM 0 HG3 PRO A 27 2.646 -3.956 -8.900 1.00 15.00 H new ATOM 0 HD2 PRO A 27 1.907 -1.046 -8.859 1.00 15.00 H new ATOM 0 HD3 PRO A 27 1.630 -2.238 -10.113 1.00 15.00 H new ATOM 263 N PHE A 28 -0.820 -1.699 -5.327 1.00 15.00 N ATOM 264 CA PHE A 28 -1.060 -0.654 -4.349 1.00 15.00 C ATOM 265 C PHE A 28 -0.555 -1.102 -2.982 1.00 15.00 C ATOM 266 O PHE A 28 -0.721 -2.260 -2.594 1.00 15.00 O ATOM 267 CB PHE A 28 -2.546 -0.259 -4.300 1.00 15.00 C ATOM 268 CG PHE A 28 -3.496 -1.339 -3.862 1.00 15.00 C ATOM 269 CD1 PHE A 28 -3.885 -2.343 -4.732 1.00 15.00 C ATOM 270 CD2 PHE A 28 -4.018 -1.332 -2.580 1.00 15.00 C ATOM 271 CE1 PHE A 28 -4.776 -3.321 -4.327 1.00 15.00 C ATOM 272 CE2 PHE A 28 -4.907 -2.307 -2.172 1.00 15.00 C ATOM 273 CZ PHE A 28 -5.285 -3.301 -3.046 1.00 15.00 C ATOM 0 H PHE A 28 -1.529 -2.432 -5.353 1.00 15.00 H new ATOM 0 HA PHE A 28 -0.508 0.237 -4.649 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -2.655 0.590 -3.625 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -2.845 0.082 -5.291 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -3.489 -2.363 -5.737 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -3.726 -0.554 -1.890 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -5.073 -4.100 -5.014 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -5.305 -2.290 -1.168 1.00 15.00 H new ATOM 0 HZ PHE A 28 -5.980 -4.065 -2.728 1.00 15.00 H new ATOM 283 N PHE A 29 0.059 -0.177 -2.264 1.00 15.00 N ATOM 284 CA PHE A 29 0.686 -0.474 -0.984 1.00 15.00 C ATOM 285 C PHE A 29 -0.312 -0.293 0.132 1.00 15.00 C ATOM 286 O PHE A 29 -1.070 0.681 0.133 1.00 15.00 O ATOM 287 CB PHE A 29 1.872 0.458 -0.772 1.00 15.00 C ATOM 288 CG PHE A 29 2.894 0.343 -1.861 1.00 15.00 C ATOM 289 CD1 PHE A 29 3.829 -0.680 -1.851 1.00 15.00 C ATOM 290 CD2 PHE A 29 2.898 1.246 -2.912 1.00 15.00 C ATOM 291 CE1 PHE A 29 4.751 -0.800 -2.872 1.00 15.00 C ATOM 292 CE2 PHE A 29 3.821 1.132 -3.932 1.00 15.00 C ATOM 293 CZ PHE A 29 4.747 0.107 -3.914 1.00 15.00 C ATOM 0 H PHE A 29 0.138 0.799 -2.550 1.00 15.00 H new ATOM 0 HA PHE A 29 1.033 -1.507 -0.984 1.00 15.00 H new ATOM 0 HB2 PHE A 29 1.516 1.487 -0.719 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.340 0.233 0.186 1.00 15.00 H new ATOM 0 HD1 PHE A 29 3.837 -1.390 -1.037 1.00 15.00 H new ATOM 0 HD2 PHE A 29 2.173 2.046 -2.933 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.474 -1.602 -2.856 1.00 15.00 H new ATOM 0 HE2 PHE A 29 3.819 1.844 -4.744 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.467 0.015 -4.714 1.00 15.00 H new ATOM 303 N ILE A 30 -0.316 -1.205 1.094 1.00 15.00 N ATOM 304 CA ILE A 30 -1.325 -1.147 2.127 1.00 15.00 C ATOM 305 C ILE A 30 -0.796 -1.375 3.540 1.00 15.00 C ATOM 306 O ILE A 30 -0.272 -2.434 3.868 1.00 15.00 O ATOM 307 CB ILE A 30 -2.480 -2.135 1.827 1.00 15.00 C ATOM 308 CG1 ILE A 30 -1.919 -3.482 1.361 1.00 15.00 C ATOM 309 CG2 ILE A 30 -3.432 -1.565 0.788 1.00 15.00 C ATOM 310 CD1 ILE A 30 -2.970 -4.469 0.907 1.00 15.00 C ATOM 0 H ILE A 30 0.351 -1.972 1.176 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.696 -0.122 2.105 1.00 15.00 H new ATOM 0 HB ILE A 30 -3.043 -2.290 2.748 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -1.222 -3.308 0.541 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -1.348 -3.926 2.176 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -4.233 -2.280 0.597 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.858 -0.633 1.158 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -2.888 -1.373 -0.137 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -2.488 -5.395 0.594 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -3.654 -4.676 1.730 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -3.526 -4.048 0.069 1.00 15.00 H new ATOM 322 N ASP A 31 -0.985 -0.357 4.374 1.00 15.00 N ATOM 323 CA ASP A 31 -0.554 -0.386 5.767 1.00 15.00 C ATOM 324 C ASP A 31 -1.669 -0.912 6.663 1.00 15.00 C ATOM 325 O ASP A 31 -2.798 -0.415 6.644 1.00 15.00 O ATOM 326 CB ASP A 31 -0.119 1.018 6.208 1.00 15.00 C ATOM 327 CG ASP A 31 -0.826 1.495 7.456 1.00 15.00 C ATOM 328 OD1 ASP A 31 -0.473 1.028 8.557 1.00 15.00 O ATOM 329 OD2 ASP A 31 -1.748 2.325 7.340 1.00 15.00 O1- ATOM 0 H ASP A 31 -1.442 0.513 4.102 1.00 15.00 H new ATOM 0 HA ASP A 31 0.297 -1.061 5.858 1.00 15.00 H new ATOM 0 HB2 ASP A 31 0.957 1.020 6.384 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.310 1.722 5.398 1.00 15.00 H new ATOM 334 N HIS A 32 -1.345 -1.907 7.468 1.00 15.00 N ATOM 335 CA HIS A 32 -2.347 -2.574 8.285 1.00 15.00 C ATOM 336 C HIS A 32 -2.440 -2.000 9.694 1.00 15.00 C ATOM 337 O HIS A 32 -3.354 -2.348 10.440 1.00 15.00 O ATOM 338 CB HIS A 32 -2.066 -4.076 8.349 1.00 15.00 C ATOM 339 CG HIS A 32 -2.473 -4.808 7.109 1.00 15.00 C ATOM 340 ND1 HIS A 32 -3.515 -5.702 7.078 1.00 15.00 N ATOM 341 CD2 HIS A 32 -1.985 -4.761 5.847 1.00 15.00 C ATOM 342 CE1 HIS A 32 -3.653 -6.174 5.855 1.00 15.00 C ATOM 343 NE2 HIS A 32 -2.740 -5.618 5.081 1.00 15.00 N ATOM 0 H HIS A 32 -0.399 -2.272 7.575 1.00 15.00 H new ATOM 0 HA HIS A 32 -3.310 -2.400 7.805 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -1.001 -4.232 8.522 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -2.593 -4.501 9.203 1.00 15.00 H new ATOM 0 HD2 HIS A 32 -1.155 -4.161 5.505 1.00 15.00 H new ATOM 0 HE1 HIS A 32 -4.391 -6.896 5.539 1.00 15.00 H new ATOM 0 HE2 HIS A 32 -2.616 -5.794 4.084 1.00 15.00 H new ATOM 352 N ASN A 33 -1.528 -1.105 10.059 1.00 15.00 N ATOM 353 CA ASN A 33 -1.512 -0.586 11.425 1.00 15.00 C ATOM 354 C ASN A 33 -2.203 0.766 11.503 1.00 15.00 C ATOM 355 O ASN A 33 -2.562 1.230 12.586 1.00 15.00 O ATOM 356 CB ASN A 33 -0.081 -0.504 11.993 1.00 15.00 C ATOM 357 CG ASN A 33 0.805 0.544 11.332 1.00 15.00 C ATOM 358 OD1 ASN A 33 0.855 1.697 11.762 1.00 15.00 O ATOM 359 ND2 ASN A 33 1.542 0.143 10.307 1.00 15.00 N ATOM 0 H ASN A 33 -0.805 -0.730 9.445 1.00 15.00 H new ATOM 0 HA ASN A 33 -2.068 -1.291 12.043 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -0.140 -0.290 13.060 1.00 15.00 H new ATOM 0 HB3 ASN A 33 0.394 -1.480 11.889 1.00 15.00 H new ATOM 0 HD21 ASN A 33 2.176 0.797 9.848 1.00 15.00 H new ATOM 0 HD22 ASN A 33 1.475 -0.820 9.977 1.00 15.00 H new ATOM 366 N THR A 34 -2.377 1.403 10.358 1.00 15.00 N ATOM 367 CA THR A 34 -3.081 2.669 10.296 1.00 15.00 C ATOM 368 C THR A 34 -4.244 2.601 9.295 1.00 15.00 C ATOM 369 O THR A 34 -5.045 3.535 9.200 1.00 15.00 O ATOM 370 CB THR A 34 -2.116 3.805 9.903 1.00 15.00 C ATOM 371 OG1 THR A 34 -0.844 3.592 10.526 1.00 15.00 O ATOM 372 CG2 THR A 34 -2.658 5.158 10.334 1.00 15.00 C ATOM 0 H THR A 34 -2.039 1.062 9.458 1.00 15.00 H new ATOM 0 HA THR A 34 -3.487 2.876 11.286 1.00 15.00 H new ATOM 0 HB THR A 34 -2.011 3.800 8.818 1.00 15.00 H new ATOM 0 HG1 THR A 34 -0.231 4.314 10.274 1.00 15.00 H new ATOM 0 HG21 THR A 34 -1.957 5.940 10.044 1.00 15.00 H new ATOM 0 HG22 THR A 34 -3.619 5.335 9.852 1.00 15.00 H new ATOM 0 HG23 THR A 34 -2.787 5.170 11.416 1.00 15.00 H new ATOM 380 N LYS A 35 -4.345 1.474 8.578 1.00 15.00 N ATOM 381 CA LYS A 35 -5.385 1.259 7.571 1.00 15.00 C ATOM 382 C LYS A 35 -5.319 2.325 6.476 1.00 15.00 C ATOM 383 O LYS A 35 -6.324 2.960 6.150 1.00 15.00 O ATOM 384 CB LYS A 35 -6.779 1.240 8.216 1.00 15.00 C ATOM 385 CG LYS A 35 -6.951 0.191 9.312 1.00 15.00 C ATOM 386 CD LYS A 35 -6.720 -1.225 8.797 1.00 15.00 C ATOM 387 CE LYS A 35 -6.975 -2.265 9.882 1.00 15.00 C ATOM 388 NZ LYS A 35 -6.058 -2.103 11.041 1.00 15.00 N1+ ATOM 0 H LYS A 35 -3.705 0.686 8.682 1.00 15.00 H new ATOM 0 HA LYS A 35 -5.205 0.287 7.112 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -6.985 2.224 8.636 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -7.523 1.062 7.440 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -6.254 0.399 10.124 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -7.956 0.265 9.728 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -7.376 -1.416 7.948 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -5.696 -1.319 8.436 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -8.007 -2.186 10.224 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -6.854 -3.263 9.462 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -6.124 -2.940 11.655 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -5.081 -2.001 10.699 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -6.327 -1.255 11.580 1.00 15.00 H new ATOM 402 N THR A 36 -4.140 2.509 5.902 1.00 15.00 N ATOM 403 CA THR A 36 -3.955 3.485 4.840 1.00 15.00 C ATOM 404 C THR A 36 -3.328 2.844 3.601 1.00 15.00 C ATOM 405 O THR A 36 -2.455 1.985 3.708 1.00 15.00 O ATOM 406 CB THR A 36 -3.066 4.650 5.321 1.00 15.00 C ATOM 407 OG1 THR A 36 -3.586 5.178 6.549 1.00 15.00 O ATOM 408 CG2 THR A 36 -2.989 5.758 4.281 1.00 15.00 C ATOM 0 H THR A 36 -3.296 1.994 6.154 1.00 15.00 H new ATOM 0 HA THR A 36 -4.940 3.869 4.574 1.00 15.00 H new ATOM 0 HB THR A 36 -2.059 4.264 5.479 1.00 15.00 H new ATOM 0 HG1 THR A 36 -3.019 5.917 6.854 1.00 15.00 H new ATOM 0 HG21 THR A 36 -2.355 6.563 4.653 1.00 15.00 H new ATOM 0 HG22 THR A 36 -2.568 5.361 3.357 1.00 15.00 H new ATOM 0 HG23 THR A 36 -3.989 6.145 4.087 1.00 15.00 H new ATOM 416 N THR A 37 -3.793 3.258 2.428 1.00 15.00 N ATOM 417 CA THR A 37 -3.277 2.734 1.172 1.00 15.00 C ATOM 418 C THR A 37 -2.615 3.849 0.359 1.00 15.00 C ATOM 419 O THR A 37 -2.985 5.021 0.477 1.00 15.00 O ATOM 420 CB THR A 37 -4.393 2.060 0.337 1.00 15.00 C ATOM 421 OG1 THR A 37 -3.835 1.459 -0.839 1.00 15.00 O ATOM 422 CG2 THR A 37 -5.467 3.062 -0.063 1.00 15.00 C ATOM 0 H THR A 37 -4.528 3.957 2.322 1.00 15.00 H new ATOM 0 HA THR A 37 -2.531 1.976 1.413 1.00 15.00 H new ATOM 0 HB THR A 37 -4.854 1.291 0.957 1.00 15.00 H new ATOM 0 HG1 THR A 37 -2.921 1.160 -0.651 1.00 15.00 H new ATOM 0 HG21 THR A 37 -6.236 2.557 -0.648 1.00 15.00 H new ATOM 0 HG22 THR A 37 -5.916 3.491 0.833 1.00 15.00 H new ATOM 0 HG23 THR A 37 -5.019 3.856 -0.660 1.00 15.00 H new ATOM 430 N THR A 38 -1.619 3.482 -0.437 1.00 15.00 N ATOM 431 CA THR A 38 -0.875 4.449 -1.226 1.00 15.00 C ATOM 432 C THR A 38 -0.413 3.823 -2.546 1.00 15.00 C ATOM 433 O THR A 38 -0.105 2.629 -2.605 1.00 15.00 O ATOM 434 CB THR A 38 0.332 4.990 -0.414 1.00 15.00 C ATOM 435 OG1 THR A 38 0.999 6.048 -1.108 1.00 15.00 O ATOM 436 CG2 THR A 38 1.328 3.884 -0.115 1.00 15.00 C ATOM 0 H THR A 38 -1.309 2.517 -0.552 1.00 15.00 H new ATOM 0 HA THR A 38 -1.530 5.287 -1.463 1.00 15.00 H new ATOM 0 HB THR A 38 -0.066 5.380 0.523 1.00 15.00 H new ATOM 0 HG1 THR A 38 0.406 6.411 -1.798 1.00 15.00 H new ATOM 0 HG21 THR A 38 2.163 4.291 0.455 1.00 15.00 H new ATOM 0 HG22 THR A 38 0.839 3.102 0.466 1.00 15.00 H new ATOM 0 HG23 THR A 38 1.697 3.464 -1.051 1.00 15.00 H new ATOM 444 N TRP A 39 -0.407 4.619 -3.612 1.00 15.00 N ATOM 445 CA TRP A 39 0.047 4.144 -4.915 1.00 15.00 C ATOM 446 C TRP A 39 1.476 4.604 -5.150 1.00 15.00 C ATOM 447 O TRP A 39 2.135 4.199 -6.104 1.00 15.00 O ATOM 448 CB TRP A 39 -0.864 4.649 -6.039 1.00 15.00 C ATOM 449 CG TRP A 39 -2.317 4.356 -5.808 1.00 15.00 C ATOM 450 CD1 TRP A 39 -3.202 5.139 -5.121 1.00 15.00 C ATOM 451 CD2 TRP A 39 -3.062 3.209 -6.256 1.00 15.00 C ATOM 452 NE1 TRP A 39 -4.441 4.553 -5.104 1.00 15.00 N ATOM 453 CE2 TRP A 39 -4.386 3.373 -5.793 1.00 15.00 C ATOM 454 CE3 TRP A 39 -2.751 2.057 -6.999 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -5.386 2.443 -6.044 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -3.758 1.139 -7.243 1.00 15.00 C ATOM 457 CH2 TRP A 39 -5.057 1.336 -6.768 1.00 15.00 C ATOM 0 H TRP A 39 -0.710 5.593 -3.599 1.00 15.00 H new ATOM 0 HA TRP A 39 0.007 3.055 -4.920 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.731 5.725 -6.148 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.554 4.193 -6.979 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -2.960 6.084 -4.658 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -5.271 4.936 -4.650 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -1.750 1.892 -7.371 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -6.391 2.592 -5.678 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -3.534 0.250 -7.814 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -5.815 0.597 -6.979 1.00 15.00 H new ATOM 468 N GLU A 40 1.934 5.489 -4.283 1.00 15.00 N ATOM 469 CA GLU A 40 3.321 5.897 -4.264 1.00 15.00 C ATOM 470 C GLU A 40 4.048 5.168 -3.137 1.00 15.00 C ATOM 471 O GLU A 40 3.676 5.290 -1.969 1.00 15.00 O ATOM 472 CB GLU A 40 3.448 7.424 -4.109 1.00 15.00 C ATOM 473 CG GLU A 40 2.631 8.022 -2.967 1.00 15.00 C ATOM 474 CD GLU A 40 1.185 8.307 -3.337 1.00 15.00 C ATOM 475 OE1 GLU A 40 0.334 7.392 -3.229 1.00 15.00 O ATOM 476 OE2 GLU A 40 0.885 9.457 -3.712 1.00 15.00 O1- ATOM 0 H GLU A 40 1.355 5.942 -3.576 1.00 15.00 H new ATOM 0 HA GLU A 40 3.782 5.630 -5.215 1.00 15.00 H new ATOM 0 HB2 GLU A 40 4.498 7.673 -3.955 1.00 15.00 H new ATOM 0 HB3 GLU A 40 3.142 7.896 -5.042 1.00 15.00 H new ATOM 0 HG2 GLU A 40 2.652 7.337 -2.119 1.00 15.00 H new ATOM 0 HG3 GLU A 40 3.103 8.949 -2.640 1.00 15.00 H new ATOM 483 N ASP A 41 5.073 4.400 -3.508 1.00 15.00 N ATOM 484 CA ASP A 41 5.814 3.551 -2.565 1.00 15.00 C ATOM 485 C ASP A 41 6.180 4.321 -1.300 1.00 15.00 C ATOM 486 O ASP A 41 6.868 5.345 -1.367 1.00 15.00 O ATOM 487 CB ASP A 41 7.088 3.017 -3.232 1.00 15.00 C ATOM 488 CG ASP A 41 7.757 1.904 -2.437 1.00 15.00 C ATOM 489 OD1 ASP A 41 7.867 2.028 -1.199 1.00 15.00 O ATOM 490 OD2 ASP A 41 8.190 0.908 -3.057 1.00 15.00 O1- ATOM 0 H ASP A 41 5.415 4.347 -4.467 1.00 15.00 H new ATOM 0 HA ASP A 41 5.171 2.717 -2.284 1.00 15.00 H new ATOM 0 HB2 ASP A 41 6.842 2.647 -4.227 1.00 15.00 H new ATOM 0 HB3 ASP A 41 7.794 3.837 -3.362 1.00 15.00 H new ATOM 495 N PRO A 42 5.715 3.850 -0.129 1.00 15.00 N ATOM 496 CA PRO A 42 5.976 4.518 1.149 1.00 15.00 C ATOM 497 C PRO A 42 7.464 4.695 1.451 1.00 15.00 C ATOM 498 O PRO A 42 7.830 5.491 2.313 1.00 15.00 O ATOM 499 CB PRO A 42 5.323 3.603 2.186 1.00 15.00 C ATOM 500 CG PRO A 42 4.314 2.811 1.422 1.00 15.00 C ATOM 501 CD PRO A 42 4.869 2.650 0.040 1.00 15.00 C ATOM 0 HA PRO A 42 5.578 5.533 1.145 1.00 15.00 H new ATOM 0 HB2 PRO A 42 6.060 2.953 2.658 1.00 15.00 H new ATOM 0 HB3 PRO A 42 4.852 4.181 2.981 1.00 15.00 H new ATOM 0 HG2 PRO A 42 4.146 1.841 1.889 1.00 15.00 H new ATOM 0 HG3 PRO A 42 3.353 3.325 1.398 1.00 15.00 H new ATOM 0 HD2 PRO A 42 5.449 1.732 -0.056 1.00 15.00 H new ATOM 0 HD3 PRO A 42 4.078 2.607 -0.709 1.00 15.00 H new ATOM 509 N ARG A 43 8.319 3.963 0.744 1.00 15.00 N ATOM 510 CA ARG A 43 9.764 4.103 0.911 1.00 15.00 C ATOM 511 C ARG A 43 10.224 5.491 0.474 1.00 15.00 C ATOM 512 O ARG A 43 11.297 5.952 0.860 1.00 15.00 O ATOM 513 CB ARG A 43 10.509 3.038 0.107 1.00 15.00 C ATOM 514 CG ARG A 43 10.358 1.628 0.653 1.00 15.00 C ATOM 515 CD ARG A 43 10.958 0.610 -0.300 1.00 15.00 C ATOM 516 NE ARG A 43 12.345 0.921 -0.637 1.00 15.00 N ATOM 517 CZ ARG A 43 13.045 0.284 -1.573 1.00 15.00 C ATOM 518 NH1 ARG A 43 12.487 -0.689 -2.280 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 14.300 0.633 -1.813 1.00 15.00 N ATOM 0 H ARG A 43 8.039 3.268 0.052 1.00 15.00 H new ATOM 0 HA ARG A 43 9.992 3.970 1.968 1.00 15.00 H new ATOM 0 HB2 ARG A 43 10.150 3.058 -0.922 1.00 15.00 H new ATOM 0 HB3 ARG A 43 11.568 3.294 0.080 1.00 15.00 H new ATOM 0 HG2 ARG A 43 10.848 1.556 1.624 1.00 15.00 H new ATOM 0 HG3 ARG A 43 9.303 1.406 0.811 1.00 15.00 H new ATOM 0 HD2 ARG A 43 10.909 -0.381 0.151 1.00 15.00 H new ATOM 0 HD3 ARG A 43 10.363 0.574 -1.213 1.00 15.00 H new ATOM 0 HE ARG A 43 12.805 1.672 -0.123 1.00 15.00 H new ATOM 0 HH11 ARG A 43 11.517 -0.953 -2.108 1.00 15.00 H new ATOM 0 HH12 ARG A 43 13.028 -1.174 -2.996 1.00 15.00 H new ATOM 0 HH21 ARG A 43 14.730 1.390 -1.281 1.00 15.00 H new ATOM 0 HH22 ARG A 43 14.837 0.145 -2.530 1.00 15.00 H new ATOM 533 N LEU A 44 9.424 6.132 -0.366 1.00 15.00 N ATOM 534 CA LEU A 44 9.705 7.489 -0.822 1.00 15.00 C ATOM 535 C LEU A 44 9.292 8.517 0.230 1.00 15.00 C ATOM 536 O LEU A 44 9.597 9.703 0.110 1.00 15.00 O ATOM 537 CB LEU A 44 8.982 7.767 -2.143 1.00 15.00 C ATOM 538 CG LEU A 44 9.309 6.799 -3.281 1.00 15.00 C ATOM 539 CD1 LEU A 44 8.441 7.091 -4.496 1.00 15.00 C ATOM 540 CD2 LEU A 44 10.785 6.882 -3.648 1.00 15.00 C ATOM 0 H LEU A 44 8.568 5.731 -0.749 1.00 15.00 H new ATOM 0 HA LEU A 44 10.780 7.576 -0.981 1.00 15.00 H new ATOM 0 HB2 LEU A 44 7.907 7.741 -1.963 1.00 15.00 H new ATOM 0 HB3 LEU A 44 9.227 8.779 -2.467 1.00 15.00 H new ATOM 0 HG LEU A 44 9.096 5.786 -2.941 1.00 15.00 H new ATOM 0 HD11 LEU A 44 8.688 6.393 -5.296 1.00 15.00 H new ATOM 0 HD12 LEU A 44 7.390 6.979 -4.228 1.00 15.00 H new ATOM 0 HD13 LEU A 44 8.622 8.111 -4.836 1.00 15.00 H new ATOM 0 HD21 LEU A 44 10.998 6.186 -4.459 1.00 15.00 H new ATOM 0 HD22 LEU A 44 11.024 7.896 -3.968 1.00 15.00 H new ATOM 0 HD23 LEU A 44 11.391 6.623 -2.780 1.00 15.00 H new ATOM 552 N LYS A 45 8.573 8.057 1.249 1.00 15.00 N ATOM 553 CA LYS A 45 8.061 8.947 2.289 1.00 15.00 C ATOM 554 C LYS A 45 8.749 8.694 3.629 1.00 15.00 C ATOM 555 O LYS A 45 8.556 9.452 4.582 1.00 15.00 O ATOM 556 CB LYS A 45 6.542 8.782 2.451 1.00 15.00 C ATOM 557 CG LYS A 45 5.710 9.548 1.426 1.00 15.00 C ATOM 558 CD LYS A 45 5.779 8.937 0.032 1.00 15.00 C ATOM 559 CE LYS A 45 5.067 7.593 -0.052 1.00 15.00 C ATOM 560 NZ LYS A 45 3.610 7.704 0.226 1.00 15.00 N1+ ATOM 0 H LYS A 45 8.331 7.075 1.378 1.00 15.00 H new ATOM 0 HA LYS A 45 8.278 9.968 1.975 1.00 15.00 H new ATOM 0 HB2 LYS A 45 6.295 7.723 2.382 1.00 15.00 H new ATOM 0 HB3 LYS A 45 6.258 9.112 3.450 1.00 15.00 H new ATOM 0 HG2 LYS A 45 4.671 9.574 1.755 1.00 15.00 H new ATOM 0 HG3 LYS A 45 6.057 10.581 1.382 1.00 15.00 H new ATOM 0 HD2 LYS A 45 5.333 9.626 -0.686 1.00 15.00 H new ATOM 0 HD3 LYS A 45 6.823 8.810 -0.254 1.00 15.00 H new ATOM 0 HE2 LYS A 45 5.213 7.169 -1.046 1.00 15.00 H new ATOM 0 HE3 LYS A 45 5.518 6.901 0.659 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 3.132 6.829 -0.070 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 3.461 7.852 1.245 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 3.216 8.509 -0.302 1.00 15.00 H new ATOM 574 N ILE A 46 9.538 7.631 3.706 1.00 15.00 N ATOM 575 CA ILE A 46 10.231 7.289 4.937 1.00 15.00 C ATOM 576 C ILE A 46 11.470 6.442 4.645 1.00 15.00 C ATOM 577 O ILE A 46 12.589 6.916 4.934 1.00 15.00 O ATOM 578 CB ILE A 46 9.298 6.566 5.948 1.00 15.00 C ATOM 579 CG1 ILE A 46 10.075 6.153 7.201 1.00 15.00 C ATOM 580 CG2 ILE A 46 8.618 5.358 5.312 1.00 15.00 C ATOM 581 CD1 ILE A 46 9.213 5.514 8.268 1.00 15.00 C ATOM 0 H ILE A 46 9.713 6.992 2.930 1.00 15.00 H new ATOM 0 HA ILE A 46 10.549 8.224 5.399 1.00 15.00 H new ATOM 0 HB ILE A 46 8.518 7.269 6.242 1.00 15.00 H new ATOM 0 HG12 ILE A 46 10.862 5.455 6.916 1.00 15.00 H new ATOM 0 HG13 ILE A 46 10.565 7.032 7.620 1.00 15.00 H new ATOM 0 HG21 ILE A 46 7.973 4.875 6.046 1.00 15.00 H new ATOM 0 HG22 ILE A 46 8.019 5.683 4.461 1.00 15.00 H new ATOM 0 HG23 ILE A 46 9.375 4.651 4.974 1.00 15.00 H new ATOM 0 HD11 ILE A 46 9.832 5.248 9.125 1.00 15.00 H new ATOM 0 HD12 ILE A 46 8.442 6.217 8.582 1.00 15.00 H new ATOM 0 HD13 ILE A 46 8.744 4.616 7.867 1.00 15.00 H new TER 593 ILE A 46 ATOM 594 N THR B 112 -8.265 4.157 -12.539 1.00 15.00 N ATOM 595 CA THR B 112 -7.841 3.637 -11.220 1.00 15.00 C ATOM 596 C THR B 112 -8.483 4.451 -10.097 1.00 15.00 C ATOM 597 O THR B 112 -8.789 5.632 -10.271 1.00 15.00 O ATOM 598 CB THR B 112 -6.297 3.650 -11.076 1.00 15.00 C ATOM 599 OG1 THR B 112 -5.900 3.017 -9.849 1.00 15.00 O ATOM 600 CG2 THR B 112 -5.750 5.069 -11.113 1.00 15.00 C ATOM 0 HA THR B 112 -8.176 2.602 -11.146 1.00 15.00 H new ATOM 0 HB THR B 112 -5.885 3.096 -11.920 1.00 15.00 H new ATOM 0 HG1 THR B 112 -4.923 3.032 -9.774 1.00 15.00 H new ATOM 0 HG21 THR B 112 -4.665 5.044 -11.010 1.00 15.00 H new ATOM 0 HG22 THR B 112 -6.013 5.536 -12.062 1.00 15.00 H new ATOM 0 HG23 THR B 112 -6.179 5.646 -10.294 1.00 15.00 H new ATOM 608 N ALA B 113 -8.717 3.811 -8.961 1.00 15.00 N ATOM 609 CA ALA B 113 -9.309 4.475 -7.809 1.00 15.00 C ATOM 610 C ALA B 113 -8.775 3.871 -6.515 1.00 15.00 C ATOM 611 O ALA B 113 -8.611 2.653 -6.419 1.00 15.00 O ATOM 612 CB ALA B 113 -10.827 4.365 -7.860 1.00 15.00 C ATOM 0 H ALA B 113 -8.504 2.825 -8.812 1.00 15.00 H new ATOM 0 HA ALA B 113 -9.035 5.530 -7.836 1.00 15.00 H new ATOM 0 HB1 ALA B 113 -11.257 4.866 -6.993 1.00 15.00 H new ATOM 0 HB2 ALA B 113 -11.196 4.836 -8.771 1.00 15.00 H new ATOM 0 HB3 ALA B 113 -11.116 3.314 -7.853 1.00 15.00 H new ATOM 618 N PRO B 114 -8.466 4.717 -5.517 1.00 15.00 N ATOM 619 CA PRO B 114 -7.983 4.259 -4.207 1.00 15.00 C ATOM 620 C PRO B 114 -8.977 3.321 -3.524 1.00 15.00 C ATOM 621 O PRO B 114 -10.142 3.674 -3.332 1.00 15.00 O ATOM 622 CB PRO B 114 -7.830 5.554 -3.402 1.00 15.00 C ATOM 623 CG PRO B 114 -7.713 6.633 -4.423 1.00 15.00 C ATOM 624 CD PRO B 114 -8.551 6.187 -5.586 1.00 15.00 C ATOM 0 HA PRO B 114 -7.058 3.688 -4.292 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -8.689 5.718 -2.752 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -6.948 5.519 -2.762 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -8.067 7.585 -4.028 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -6.675 6.778 -4.722 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -9.580 6.536 -5.498 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -8.165 6.569 -6.531 1.00 15.00 H new ATOM 632 N PRO B 115 -8.533 2.112 -3.159 1.00 15.00 N ATOM 633 CA PRO B 115 -9.390 1.100 -2.540 1.00 15.00 C ATOM 634 C PRO B 115 -9.758 1.448 -1.102 1.00 15.00 C ATOM 635 O PRO B 115 -8.910 1.879 -0.320 1.00 15.00 O ATOM 636 CB PRO B 115 -8.535 -0.179 -2.573 1.00 15.00 C ATOM 637 CG PRO B 115 -7.360 0.143 -3.433 1.00 15.00 C ATOM 638 CD PRO B 115 -7.162 1.623 -3.322 1.00 15.00 C ATOM 0 HA PRO B 115 -10.340 1.006 -3.066 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -8.219 -0.465 -1.570 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -9.100 -1.017 -2.980 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -6.473 -0.396 -3.100 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -7.541 -0.150 -4.467 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -6.533 1.886 -2.472 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -6.686 2.037 -4.211 1.00 15.00 H new ATOM 646 N GLU B 116 -11.028 1.251 -0.770 1.00 15.00 N ATOM 647 CA GLU B 116 -11.519 1.445 0.590 1.00 15.00 C ATOM 648 C GLU B 116 -10.744 0.544 1.554 1.00 15.00 C ATOM 649 O GLU B 116 -10.739 -0.681 1.403 1.00 15.00 O ATOM 650 CB GLU B 116 -13.024 1.140 0.636 1.00 15.00 C ATOM 651 CG GLU B 116 -13.386 -0.227 0.067 1.00 15.00 C ATOM 652 CD GLU B 116 -14.870 -0.401 -0.183 1.00 15.00 C ATOM 653 OE1 GLU B 116 -15.628 -0.580 0.790 1.00 15.00 O1- ATOM 654 OE2 GLU B 116 -15.283 -0.376 -1.363 1.00 15.00 O ATOM 0 H GLU B 116 -11.744 0.954 -1.432 1.00 15.00 H new ATOM 0 HA GLU B 116 -11.365 2.480 0.896 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -13.367 1.197 1.669 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -13.560 1.909 0.080 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -12.847 -0.377 -0.869 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -13.048 -1.000 0.757 1.00 15.00 H new ATOM 661 N TYR B 117 -10.068 1.142 2.528 1.00 15.00 N ATOM 662 CA TYR B 117 -9.182 0.373 3.386 1.00 15.00 C ATOM 663 C TYR B 117 -9.858 -0.021 4.689 1.00 15.00 C ATOM 664 O TYR B 117 -10.337 0.831 5.437 1.00 15.00 O ATOM 665 CB TYR B 117 -7.891 1.134 3.711 1.00 15.00 C ATOM 666 CG TYR B 117 -6.747 0.197 4.022 1.00 15.00 C ATOM 667 CD1 TYR B 117 -6.922 -0.888 4.873 1.00 15.00 C ATOM 668 CD2 TYR B 117 -5.503 0.375 3.448 1.00 15.00 C ATOM 669 CE1 TYR B 117 -5.900 -1.769 5.129 1.00 15.00 C ATOM 670 CE2 TYR B 117 -4.470 -0.499 3.710 1.00 15.00 C ATOM 671 CZ TYR B 117 -4.677 -1.568 4.548 1.00 15.00 C ATOM 672 OH TYR B 117 -3.664 -2.460 4.785 1.00 15.00 O ATOM 0 H TYR B 117 -10.116 2.139 2.739 1.00 15.00 H new ATOM 0 HA TYR B 117 -8.932 -0.527 2.824 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -7.621 1.768 2.867 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -8.062 1.793 4.562 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -7.882 -1.042 5.343 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -5.338 1.211 2.785 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -6.060 -2.613 5.783 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -3.501 -0.344 3.258 1.00 15.00 H new ATOM 0 HH TYR B 117 -3.890 -3.325 4.385 1.00 15.00 H new ATOM 682 N MET B 118 -9.875 -1.325 4.947 1.00 15.00 N ATOM 683 CA MET B 118 -10.242 -1.866 6.247 1.00 15.00 C ATOM 684 C MET B 118 -9.960 -3.364 6.279 1.00 15.00 C ATOM 685 O MET B 118 -10.857 -4.187 6.462 1.00 15.00 O ATOM 686 CB MET B 118 -11.710 -1.570 6.594 1.00 15.00 C ATOM 687 CG MET B 118 -12.707 -2.023 5.539 1.00 15.00 C ATOM 688 SD MET B 118 -14.394 -1.522 5.927 1.00 15.00 S ATOM 689 CE MET B 118 -14.630 -2.316 7.516 1.00 15.00 C ATOM 0 H MET B 118 -9.634 -2.036 4.257 1.00 15.00 H new ATOM 0 HA MET B 118 -9.634 -1.375 7.007 1.00 15.00 H new ATOM 0 HB2 MET B 118 -11.953 -2.056 7.539 1.00 15.00 H new ATOM 0 HB3 MET B 118 -11.825 -0.497 6.749 1.00 15.00 H new ATOM 0 HG2 MET B 118 -12.421 -1.609 4.572 1.00 15.00 H new ATOM 0 HG3 MET B 118 -12.666 -3.108 5.446 1.00 15.00 H new ATOM 0 HE1 MET B 118 -15.695 -2.376 7.738 1.00 15.00 H new ATOM 0 HE2 MET B 118 -14.209 -3.321 7.487 1.00 15.00 H new ATOM 0 HE3 MET B 118 -14.130 -1.735 8.291 1.00 15.00 H new ATOM 699 N GLU B 119 -8.698 -3.706 6.066 1.00 15.00 N ATOM 700 CA GLU B 119 -8.264 -5.095 6.078 1.00 15.00 C ATOM 701 C GLU B 119 -7.983 -5.542 7.503 1.00 15.00 C ATOM 702 O GLU B 119 -7.056 -5.033 8.133 1.00 15.00 O ATOM 703 CB GLU B 119 -6.991 -5.289 5.251 1.00 15.00 C ATOM 704 CG GLU B 119 -7.095 -4.873 3.794 1.00 15.00 C ATOM 705 CD GLU B 119 -5.786 -5.090 3.058 1.00 15.00 C ATOM 706 OE1 GLU B 119 -4.764 -4.509 3.485 1.00 15.00 O ATOM 707 OE2 GLU B 119 -5.768 -5.848 2.067 1.00 15.00 O1- ATOM 0 H GLU B 119 -7.952 -3.035 5.882 1.00 15.00 H new ATOM 0 HA GLU B 119 -9.067 -5.691 5.643 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -6.185 -4.723 5.717 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -6.707 -6.341 5.292 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -7.886 -5.444 3.307 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -7.377 -3.822 3.734 1.00 15.00 H new ATOM 714 N ALA B 120 -8.798 -6.471 7.996 1.00 15.00 N ATOM 715 CA ALA B 120 -8.614 -7.074 9.315 1.00 15.00 C ATOM 716 C ALA B 120 -8.423 -6.020 10.405 1.00 15.00 C ATOM 717 O ALA B 120 -9.429 -5.413 10.824 1.00 15.00 O ATOM 718 CB ALA B 120 -7.440 -8.038 9.287 1.00 15.00 C ATOM 719 OXT ALA B 120 -7.271 -5.814 10.847 1.00 15.00 O ATOM 0 H ALA B 120 -9.608 -6.829 7.490 1.00 15.00 H new ATOM 0 HA ALA B 120 -9.523 -7.624 9.559 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -7.310 -8.482 10.274 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -7.632 -8.825 8.557 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -6.534 -7.500 9.010 1.00 15.00 H new TER 725 ALA B 120