USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=9 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= 0.202 K(o=0.011,f=-7.5!) USER MOD Set 1.2: B 117 TYR OH : rot 68:sc= -0.191 USER MOD Single : A 15 LYS NZ :NH3+ -156:sc= -0.168 (180deg=-0.762) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -0.0387 K(o=-0.039,f=-1.7!) USER MOD Single : A 33 ASN : amide:sc= 0.71 K(o=0.71,f=-0.25) USER MOD Single : A 34 THR OG1 : rot 96:sc= 1.27 USER MOD Single : A 35 LYS NZ :NH3+ -174:sc= 1.09 (180deg=1.01) USER MOD Single : A 36 THR OG1 : rot 107:sc= 0.434 USER MOD Single : A 37 THR OG1 : rot -170:sc=-0.00425 USER MOD Single : A 38 THR OG1 : rot -91:sc= -2.88! USER MOD Single : A 45 LYS NZ :NH3+ -169:sc= 0.943 (180deg=0.393) USER MOD Single : B 112 THR OG1 : rot -31:sc= 0.248 USER MOD Single : B 118 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 10.448 -5.729 -1.606 1.00 15.00 N ATOM 2 CA PHE A 12 11.063 -4.869 -0.574 1.00 15.00 C ATOM 3 C PHE A 12 10.193 -3.645 -0.317 1.00 15.00 C ATOM 4 O PHE A 12 10.039 -2.791 -1.190 1.00 15.00 O ATOM 5 CB PHE A 12 12.469 -4.446 -1.014 1.00 15.00 C ATOM 6 CG PHE A 12 13.165 -3.533 -0.045 1.00 15.00 C ATOM 7 CD1 PHE A 12 13.437 -3.948 1.247 1.00 15.00 C ATOM 8 CD2 PHE A 12 13.540 -2.256 -0.429 1.00 15.00 C ATOM 9 CE1 PHE A 12 14.073 -3.107 2.139 1.00 15.00 C ATOM 10 CE2 PHE A 12 14.177 -1.411 0.459 1.00 15.00 C ATOM 11 CZ PHE A 12 14.444 -1.837 1.745 1.00 15.00 C ATOM 0 HA PHE A 12 11.143 -5.434 0.355 1.00 15.00 H new ATOM 0 HB2 PHE A 12 13.078 -5.339 -1.157 1.00 15.00 H new ATOM 0 HB3 PHE A 12 12.401 -3.948 -1.981 1.00 15.00 H new ATOM 0 HD1 PHE A 12 13.149 -4.940 1.561 1.00 15.00 H new ATOM 0 HD2 PHE A 12 13.332 -1.917 -1.433 1.00 15.00 H new ATOM 0 HE1 PHE A 12 14.280 -3.443 3.144 1.00 15.00 H new ATOM 0 HE2 PHE A 12 14.466 -0.418 0.148 1.00 15.00 H new ATOM 0 HZ PHE A 12 14.942 -1.178 2.441 1.00 15.00 H new ATOM 21 N LEU A 13 9.613 -3.572 0.873 1.00 15.00 N ATOM 22 CA LEU A 13 8.751 -2.457 1.237 1.00 15.00 C ATOM 23 C LEU A 13 8.723 -2.276 2.751 1.00 15.00 C ATOM 24 O LEU A 13 8.952 -3.233 3.495 1.00 15.00 O ATOM 25 CB LEU A 13 7.320 -2.656 0.695 1.00 15.00 C ATOM 26 CG LEU A 13 6.516 -3.845 1.248 1.00 15.00 C ATOM 27 CD1 LEU A 13 5.076 -3.751 0.776 1.00 15.00 C ATOM 28 CD2 LEU A 13 7.105 -5.180 0.816 1.00 15.00 C ATOM 0 H LEU A 13 9.725 -4.274 1.604 1.00 15.00 H new ATOM 0 HA LEU A 13 9.162 -1.555 0.782 1.00 15.00 H new ATOM 0 HB2 LEU A 13 6.755 -1.745 0.893 1.00 15.00 H new ATOM 0 HB3 LEU A 13 7.381 -2.765 -0.388 1.00 15.00 H new ATOM 0 HG LEU A 13 6.560 -3.797 2.336 1.00 15.00 H new ATOM 0 HD11 LEU A 13 4.508 -4.594 1.169 1.00 15.00 H new ATOM 0 HD12 LEU A 13 4.636 -2.820 1.133 1.00 15.00 H new ATOM 0 HD13 LEU A 13 5.048 -3.771 -0.313 1.00 15.00 H new ATOM 0 HD21 LEU A 13 6.507 -5.992 1.229 1.00 15.00 H new ATOM 0 HD22 LEU A 13 7.102 -5.244 -0.272 1.00 15.00 H new ATOM 0 HD23 LEU A 13 8.129 -5.262 1.182 1.00 15.00 H new ATOM 40 N PRO A 14 8.471 -1.032 3.204 1.00 15.00 N ATOM 41 CA PRO A 14 8.347 -0.665 4.623 1.00 15.00 C ATOM 42 C PRO A 14 7.683 -1.723 5.507 1.00 15.00 C ATOM 43 O PRO A 14 6.688 -2.348 5.127 1.00 15.00 O ATOM 44 CB PRO A 14 7.470 0.573 4.536 1.00 15.00 C ATOM 45 CG PRO A 14 7.943 1.257 3.308 1.00 15.00 C ATOM 46 CD PRO A 14 8.310 0.159 2.342 1.00 15.00 C ATOM 0 HA PRO A 14 9.323 -0.532 5.091 1.00 15.00 H new ATOM 0 HB2 PRO A 14 6.414 0.311 4.466 1.00 15.00 H new ATOM 0 HB3 PRO A 14 7.584 1.206 5.416 1.00 15.00 H new ATOM 0 HG2 PRO A 14 7.165 1.899 2.894 1.00 15.00 H new ATOM 0 HG3 PRO A 14 8.802 1.894 3.521 1.00 15.00 H new ATOM 0 HD2 PRO A 14 7.532 0.009 1.593 1.00 15.00 H new ATOM 0 HD3 PRO A 14 9.229 0.390 1.804 1.00 15.00 H new ATOM 54 N LYS A 15 8.235 -1.875 6.706 1.00 15.00 N ATOM 55 CA LYS A 15 7.746 -2.832 7.690 1.00 15.00 C ATOM 56 C LYS A 15 6.284 -2.557 8.039 1.00 15.00 C ATOM 57 O LYS A 15 5.950 -1.489 8.555 1.00 15.00 O ATOM 58 CB LYS A 15 8.614 -2.743 8.951 1.00 15.00 C ATOM 59 CG LYS A 15 8.293 -3.782 10.013 1.00 15.00 C ATOM 60 CD LYS A 15 8.615 -5.190 9.538 1.00 15.00 C ATOM 61 CE LYS A 15 8.585 -6.185 10.687 1.00 15.00 C ATOM 62 NZ LYS A 15 9.556 -5.823 11.756 1.00 15.00 N1+ ATOM 0 H LYS A 15 9.039 -1.334 7.024 1.00 15.00 H new ATOM 0 HA LYS A 15 7.808 -3.835 7.269 1.00 15.00 H new ATOM 0 HB2 LYS A 15 9.660 -2.847 8.664 1.00 15.00 H new ATOM 0 HB3 LYS A 15 8.500 -1.750 9.386 1.00 15.00 H new ATOM 0 HG2 LYS A 15 8.860 -3.565 10.918 1.00 15.00 H new ATOM 0 HG3 LYS A 15 7.237 -3.719 10.276 1.00 15.00 H new ATOM 0 HD2 LYS A 15 7.897 -5.491 8.775 1.00 15.00 H new ATOM 0 HD3 LYS A 15 9.600 -5.201 9.071 1.00 15.00 H new ATOM 0 HE2 LYS A 15 7.580 -6.225 11.107 1.00 15.00 H new ATOM 0 HE3 LYS A 15 8.813 -7.182 10.311 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 9.811 -6.674 12.296 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 10.411 -5.417 11.325 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 9.125 -5.124 12.394 1.00 15.00 H new ATOM 76 N GLY A 16 5.420 -3.518 7.745 1.00 15.00 N ATOM 77 CA GLY A 16 4.011 -3.366 8.042 1.00 15.00 C ATOM 78 C GLY A 16 3.166 -3.305 6.788 1.00 15.00 C ATOM 79 O GLY A 16 1.970 -3.605 6.815 1.00 15.00 O ATOM 0 H GLY A 16 5.671 -4.403 7.305 1.00 15.00 H new ATOM 0 HA2 GLY A 16 3.680 -4.200 8.661 1.00 15.00 H new ATOM 0 HA3 GLY A 16 3.860 -2.457 8.624 1.00 15.00 H new ATOM 83 N TRP A 17 3.792 -2.938 5.680 1.00 15.00 N ATOM 84 CA TRP A 17 3.079 -2.787 4.425 1.00 15.00 C ATOM 85 C TRP A 17 3.060 -4.090 3.643 1.00 15.00 C ATOM 86 O TRP A 17 4.060 -4.799 3.537 1.00 15.00 O ATOM 87 CB TRP A 17 3.693 -1.672 3.579 1.00 15.00 C ATOM 88 CG TRP A 17 3.481 -0.304 4.147 1.00 15.00 C ATOM 89 CD1 TRP A 17 4.213 0.275 5.138 1.00 15.00 C ATOM 90 CD2 TRP A 17 2.483 0.662 3.763 1.00 15.00 C ATOM 91 NE1 TRP A 17 3.753 1.540 5.392 1.00 15.00 N ATOM 92 CE2 TRP A 17 2.695 1.805 4.563 1.00 15.00 C ATOM 93 CE3 TRP A 17 1.433 0.688 2.824 1.00 15.00 C ATOM 94 CZ2 TRP A 17 1.912 2.949 4.453 1.00 15.00 C ATOM 95 CZ3 TRP A 17 0.664 1.825 2.724 1.00 15.00 C ATOM 96 CH2 TRP A 17 0.908 2.943 3.529 1.00 15.00 C ATOM 0 H TRP A 17 4.791 -2.740 5.626 1.00 15.00 H new ATOM 0 HA TRP A 17 2.050 -2.516 4.663 1.00 15.00 H new ATOM 0 HB2 TRP A 17 4.763 -1.852 3.477 1.00 15.00 H new ATOM 0 HB3 TRP A 17 3.266 -1.711 2.577 1.00 15.00 H new ATOM 0 HD1 TRP A 17 5.039 -0.196 5.651 1.00 15.00 H new ATOM 0 HE1 TRP A 17 4.136 2.181 6.086 1.00 15.00 H new ATOM 0 HE3 TRP A 17 1.235 -0.167 2.195 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 2.092 3.812 5.077 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -0.145 1.855 2.009 1.00 15.00 H new ATOM 0 HH2 TRP A 17 0.288 3.820 3.417 1.00 15.00 H new ATOM 107 N GLU A 18 1.900 -4.377 3.104 1.00 15.00 N ATOM 108 CA GLU A 18 1.655 -5.533 2.272 1.00 15.00 C ATOM 109 C GLU A 18 1.652 -5.099 0.810 1.00 15.00 C ATOM 110 O GLU A 18 1.194 -3.998 0.496 1.00 15.00 O ATOM 111 CB GLU A 18 0.283 -6.097 2.641 1.00 15.00 C ATOM 112 CG GLU A 18 -0.105 -7.354 1.894 1.00 15.00 C ATOM 113 CD GLU A 18 -1.597 -7.455 1.661 1.00 15.00 C ATOM 114 OE1 GLU A 18 -2.367 -7.369 2.639 1.00 15.00 O1- ATOM 115 OE2 GLU A 18 -2.007 -7.611 0.495 1.00 15.00 O ATOM 0 H GLU A 18 1.073 -3.794 3.236 1.00 15.00 H new ATOM 0 HA GLU A 18 2.426 -6.289 2.422 1.00 15.00 H new ATOM 0 HB2 GLU A 18 0.267 -6.307 3.711 1.00 15.00 H new ATOM 0 HB3 GLU A 18 -0.471 -5.332 2.455 1.00 15.00 H new ATOM 0 HG2 GLU A 18 0.411 -7.376 0.934 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.231 -8.225 2.457 1.00 15.00 H new ATOM 122 N VAL A 19 2.145 -5.941 -0.084 1.00 15.00 N ATOM 123 CA VAL A 19 2.030 -5.651 -1.501 1.00 15.00 C ATOM 124 C VAL A 19 0.983 -6.570 -2.129 1.00 15.00 C ATOM 125 O VAL A 19 1.081 -7.799 -2.064 1.00 15.00 O ATOM 126 CB VAL A 19 3.389 -5.745 -2.253 1.00 15.00 C ATOM 127 CG1 VAL A 19 3.873 -7.181 -2.403 1.00 15.00 C ATOM 128 CG2 VAL A 19 3.291 -5.066 -3.613 1.00 15.00 C ATOM 0 H VAL A 19 2.620 -6.815 0.142 1.00 15.00 H new ATOM 0 HA VAL A 19 1.708 -4.614 -1.600 1.00 15.00 H new ATOM 0 HB VAL A 19 4.129 -5.223 -1.646 1.00 15.00 H new ATOM 0 HG11 VAL A 19 4.825 -7.191 -2.934 1.00 15.00 H new ATOM 0 HG12 VAL A 19 4.004 -7.626 -1.417 1.00 15.00 H new ATOM 0 HG13 VAL A 19 3.138 -7.756 -2.966 1.00 15.00 H new ATOM 0 HG21 VAL A 19 4.250 -5.140 -4.127 1.00 15.00 H new ATOM 0 HG22 VAL A 19 2.521 -5.555 -4.209 1.00 15.00 H new ATOM 0 HG23 VAL A 19 3.032 -4.016 -3.478 1.00 15.00 H new ATOM 138 N ARG A 20 -0.050 -5.969 -2.685 1.00 15.00 N ATOM 139 CA ARG A 20 -1.129 -6.724 -3.297 1.00 15.00 C ATOM 140 C ARG A 20 -1.300 -6.277 -4.737 1.00 15.00 C ATOM 141 O ARG A 20 -1.325 -5.080 -5.023 1.00 15.00 O ATOM 142 CB ARG A 20 -2.423 -6.513 -2.508 1.00 15.00 C ATOM 143 CG ARG A 20 -3.533 -7.494 -2.850 1.00 15.00 C ATOM 144 CD ARG A 20 -4.755 -7.272 -1.971 1.00 15.00 C ATOM 145 NE ARG A 20 -4.430 -7.346 -0.547 1.00 15.00 N ATOM 146 CZ ARG A 20 -5.335 -7.353 0.428 1.00 15.00 C ATOM 147 NH1 ARG A 20 -6.631 -7.299 0.141 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -4.945 -7.415 1.693 1.00 15.00 N ATOM 0 H ARG A 20 -0.167 -4.957 -2.726 1.00 15.00 H new ATOM 0 HA ARG A 20 -0.889 -7.787 -3.284 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -2.202 -6.590 -1.443 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -2.782 -5.500 -2.687 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -3.811 -7.382 -3.898 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -3.172 -8.515 -2.723 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -5.188 -6.297 -2.193 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -5.512 -8.019 -2.209 1.00 15.00 H new ATOM 0 HE ARG A 20 -3.446 -7.395 -0.284 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -6.937 -7.252 -0.831 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -7.320 -7.305 0.893 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -3.951 -7.457 1.919 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -5.639 -7.420 2.441 1.00 15.00 H new ATOM 162 N HIS A 21 -1.410 -7.227 -5.647 1.00 15.00 N ATOM 163 CA HIS A 21 -1.518 -6.896 -7.056 1.00 15.00 C ATOM 164 C HIS A 21 -2.984 -6.798 -7.465 1.00 15.00 C ATOM 165 O HIS A 21 -3.717 -7.785 -7.427 1.00 15.00 O ATOM 166 CB HIS A 21 -0.787 -7.933 -7.908 1.00 15.00 C ATOM 167 CG HIS A 21 -0.204 -7.351 -9.155 1.00 15.00 C ATOM 168 ND1 HIS A 21 -0.803 -7.446 -10.391 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.930 -6.635 -9.340 1.00 15.00 C ATOM 170 CE1 HIS A 21 -0.065 -6.810 -11.284 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.990 -6.310 -10.671 1.00 15.00 N ATOM 0 H HIS A 21 -1.427 -8.225 -5.439 1.00 15.00 H new ATOM 0 HA HIS A 21 -1.048 -5.927 -7.223 1.00 15.00 H new ATOM 0 HB2 HIS A 21 0.009 -8.386 -7.317 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -1.480 -8.731 -8.174 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.652 -6.370 -8.582 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.288 -6.716 -12.337 1.00 15.00 H new ATOM 0 HE2 HIS A 21 1.731 -5.769 -11.115 1.00 15.00 H new ATOM 180 N ALA A 22 -3.404 -5.594 -7.834 1.00 15.00 N ATOM 181 CA ALA A 22 -4.787 -5.338 -8.218 1.00 15.00 C ATOM 182 C ALA A 22 -4.959 -5.463 -9.729 1.00 15.00 C ATOM 183 O ALA A 22 -3.973 -5.420 -10.473 1.00 15.00 O ATOM 184 CB ALA A 22 -5.205 -3.948 -7.751 1.00 15.00 C ATOM 0 H ALA A 22 -2.801 -4.773 -7.876 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.425 -6.081 -7.740 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -6.239 -3.763 -8.041 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -5.115 -3.886 -6.666 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -4.559 -3.200 -8.211 1.00 15.00 H new ATOM 190 N PRO A 23 -6.213 -5.603 -10.209 1.00 15.00 N ATOM 191 CA PRO A 23 -6.519 -5.677 -11.648 1.00 15.00 C ATOM 192 C PRO A 23 -6.170 -4.384 -12.386 1.00 15.00 C ATOM 193 O PRO A 23 -6.346 -4.278 -13.599 1.00 15.00 O ATOM 194 CB PRO A 23 -8.032 -5.926 -11.695 1.00 15.00 C ATOM 195 CG PRO A 23 -8.390 -6.407 -10.329 1.00 15.00 C ATOM 196 CD PRO A 23 -7.435 -5.728 -9.393 1.00 15.00 C ATOM 0 HA PRO A 23 -5.935 -6.455 -12.140 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -8.574 -5.014 -11.946 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -8.286 -6.667 -12.453 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -9.422 -6.156 -10.084 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -8.300 -7.491 -10.260 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -7.807 -4.756 -9.070 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -7.262 -6.318 -8.493 1.00 15.00 H new ATOM 204 N ASN A 24 -5.668 -3.408 -11.638 1.00 15.00 N ATOM 205 CA ASN A 24 -5.202 -2.143 -12.197 1.00 15.00 C ATOM 206 C ASN A 24 -3.859 -2.316 -12.895 1.00 15.00 C ATOM 207 O ASN A 24 -3.260 -1.343 -13.356 1.00 15.00 O ATOM 208 CB ASN A 24 -5.078 -1.092 -11.091 1.00 15.00 C ATOM 209 CG ASN A 24 -6.424 -0.624 -10.567 1.00 15.00 C ATOM 210 OD1 ASN A 24 -7.399 -1.375 -10.550 1.00 15.00 O ATOM 211 ND2 ASN A 24 -6.484 0.628 -10.142 1.00 15.00 N ATOM 0 H ASN A 24 -5.572 -3.471 -10.624 1.00 15.00 H new ATOM 0 HA ASN A 24 -5.933 -1.809 -12.933 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -4.497 -1.506 -10.267 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -4.524 -0.234 -11.472 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -7.362 1.003 -9.783 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -5.652 1.218 -10.173 1.00 15.00 H new ATOM 218 N GLY A 25 -3.398 -3.564 -12.988 1.00 15.00 N ATOM 219 CA GLY A 25 -2.053 -3.823 -13.458 1.00 15.00 C ATOM 220 C GLY A 25 -1.065 -3.170 -12.529 1.00 15.00 C ATOM 221 O GLY A 25 0.049 -2.815 -12.913 1.00 15.00 O ATOM 0 H GLY A 25 -3.935 -4.397 -12.745 1.00 15.00 H new ATOM 0 HA2 GLY A 25 -1.872 -4.897 -13.503 1.00 15.00 H new ATOM 0 HA3 GLY A 25 -1.928 -3.436 -14.469 1.00 15.00 H new ATOM 225 N ARG A 26 -1.500 -3.027 -11.287 1.00 15.00 N ATOM 226 CA ARG A 26 -0.809 -2.215 -10.317 1.00 15.00 C ATOM 227 C ARG A 26 -0.740 -2.921 -8.970 1.00 15.00 C ATOM 228 O ARG A 26 -1.744 -3.445 -8.487 1.00 15.00 O ATOM 229 CB ARG A 26 -1.546 -0.879 -10.148 1.00 15.00 C ATOM 230 CG ARG A 26 -0.868 0.054 -9.172 1.00 15.00 C ATOM 231 CD ARG A 26 0.428 0.571 -9.758 1.00 15.00 C ATOM 232 NE ARG A 26 1.104 1.519 -8.884 1.00 15.00 N ATOM 233 CZ ARG A 26 2.229 2.149 -9.234 1.00 15.00 C ATOM 234 NH1 ARG A 26 2.749 1.941 -10.440 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 2.830 2.983 -8.396 1.00 15.00 N ATOM 0 H ARG A 26 -2.344 -3.474 -10.930 1.00 15.00 H new ATOM 0 HA ARG A 26 0.206 -2.041 -10.674 1.00 15.00 H new ATOM 0 HB2 ARG A 26 -1.622 -0.388 -11.118 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -2.564 -1.073 -9.809 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -1.528 0.889 -8.937 1.00 15.00 H new ATOM 0 HG3 ARG A 26 -0.670 -0.468 -8.236 1.00 15.00 H new ATOM 0 HD2 ARG A 26 1.092 -0.270 -9.957 1.00 15.00 H new ATOM 0 HD3 ARG A 26 0.223 1.049 -10.716 1.00 15.00 H new ATOM 0 HE ARG A 26 0.702 1.710 -7.966 1.00 15.00 H new ATOM 0 HH11 ARG A 26 2.289 1.304 -11.091 1.00 15.00 H new ATOM 0 HH12 ARG A 26 3.608 2.418 -10.714 1.00 15.00 H new ATOM 0 HH21 ARG A 26 2.434 3.150 -7.471 1.00 15.00 H new ATOM 0 HH22 ARG A 26 3.688 3.457 -8.676 1.00 15.00 H new ATOM 249 N PRO A 27 0.440 -2.946 -8.345 1.00 15.00 N ATOM 250 CA PRO A 27 0.579 -3.358 -6.963 1.00 15.00 C ATOM 251 C PRO A 27 0.427 -2.166 -6.027 1.00 15.00 C ATOM 252 O PRO A 27 1.244 -1.245 -6.042 1.00 15.00 O ATOM 253 CB PRO A 27 2.009 -3.909 -6.883 1.00 15.00 C ATOM 254 CG PRO A 27 2.683 -3.539 -8.173 1.00 15.00 C ATOM 255 CD PRO A 27 1.744 -2.643 -8.940 1.00 15.00 C ATOM 0 HA PRO A 27 -0.177 -4.085 -6.668 1.00 15.00 H new ATOM 0 HB2 PRO A 27 2.541 -3.484 -6.032 1.00 15.00 H new ATOM 0 HB3 PRO A 27 2.001 -4.990 -6.746 1.00 15.00 H new ATOM 0 HG2 PRO A 27 3.626 -3.028 -7.979 1.00 15.00 H new ATOM 0 HG3 PRO A 27 2.918 -4.432 -8.752 1.00 15.00 H new ATOM 0 HD2 PRO A 27 2.006 -1.591 -8.825 1.00 15.00 H new ATOM 0 HD3 PRO A 27 1.761 -2.861 -10.008 1.00 15.00 H new ATOM 263 N PHE A 28 -0.648 -2.158 -5.257 1.00 15.00 N ATOM 264 CA PHE A 28 -0.887 -1.080 -4.317 1.00 15.00 C ATOM 265 C PHE A 28 -0.368 -1.490 -2.939 1.00 15.00 C ATOM 266 O PHE A 28 -0.535 -2.635 -2.518 1.00 15.00 O ATOM 267 CB PHE A 28 -2.380 -0.684 -4.276 1.00 15.00 C ATOM 268 CG PHE A 28 -3.345 -1.764 -3.855 1.00 15.00 C ATOM 269 CD1 PHE A 28 -3.437 -2.957 -4.553 1.00 15.00 C ATOM 270 CD2 PHE A 28 -4.186 -1.565 -2.771 1.00 15.00 C ATOM 271 CE1 PHE A 28 -4.339 -3.933 -4.174 1.00 15.00 C ATOM 272 CE2 PHE A 28 -5.089 -2.536 -2.386 1.00 15.00 C ATOM 273 CZ PHE A 28 -5.166 -3.723 -3.088 1.00 15.00 C ATOM 0 H PHE A 28 -1.365 -2.883 -5.265 1.00 15.00 H new ATOM 0 HA PHE A 28 -0.345 -0.193 -4.645 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -2.492 0.160 -3.595 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -2.669 -0.334 -5.267 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -2.795 -3.127 -5.405 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -4.134 -0.638 -2.220 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -4.397 -4.859 -4.727 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -5.735 -2.367 -1.537 1.00 15.00 H new ATOM 0 HZ PHE A 28 -5.871 -4.485 -2.789 1.00 15.00 H new ATOM 283 N PHE A 29 0.255 -0.548 -2.250 1.00 15.00 N ATOM 284 CA PHE A 29 0.913 -0.809 -0.974 1.00 15.00 C ATOM 285 C PHE A 29 -0.060 -0.610 0.164 1.00 15.00 C ATOM 286 O PHE A 29 -0.741 0.415 0.222 1.00 15.00 O ATOM 287 CB PHE A 29 2.106 0.128 -0.819 1.00 15.00 C ATOM 288 CG PHE A 29 3.114 -0.035 -1.917 1.00 15.00 C ATOM 289 CD1 PHE A 29 4.084 -1.018 -1.846 1.00 15.00 C ATOM 290 CD2 PHE A 29 3.072 0.783 -3.035 1.00 15.00 C ATOM 291 CE1 PHE A 29 4.999 -1.182 -2.867 1.00 15.00 C ATOM 292 CE2 PHE A 29 3.980 0.622 -4.063 1.00 15.00 C ATOM 293 CZ PHE A 29 4.946 -0.363 -3.978 1.00 15.00 C ATOM 0 H PHE A 29 0.321 0.422 -2.558 1.00 15.00 H new ATOM 0 HA PHE A 29 1.262 -1.841 -0.952 1.00 15.00 H new ATOM 0 HB2 PHE A 29 1.754 1.159 -0.805 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.587 -0.058 0.141 1.00 15.00 H new ATOM 0 HD1 PHE A 29 4.126 -1.665 -0.982 1.00 15.00 H new ATOM 0 HD2 PHE A 29 2.320 1.555 -3.103 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.755 -1.950 -2.797 1.00 15.00 H new ATOM 0 HE2 PHE A 29 3.935 1.264 -4.931 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.658 -0.492 -4.779 1.00 15.00 H new ATOM 303 N ILE A 30 -0.133 -1.569 1.078 1.00 15.00 N ATOM 304 CA ILE A 30 -1.158 -1.507 2.103 1.00 15.00 C ATOM 305 C ILE A 30 -0.701 -1.919 3.498 1.00 15.00 C ATOM 306 O ILE A 30 -0.464 -3.087 3.772 1.00 15.00 O ATOM 307 CB ILE A 30 -2.382 -2.363 1.708 1.00 15.00 C ATOM 308 CG1 ILE A 30 -1.937 -3.710 1.115 1.00 15.00 C ATOM 309 CG2 ILE A 30 -3.287 -1.601 0.750 1.00 15.00 C ATOM 310 CD1 ILE A 30 -2.441 -3.988 -0.287 1.00 15.00 C ATOM 0 H ILE A 30 0.488 -2.377 1.129 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.419 -0.450 2.161 1.00 15.00 H new ATOM 0 HB ILE A 30 -2.959 -2.575 2.608 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -0.848 -3.745 1.107 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -2.277 -4.510 1.773 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -4.142 -2.223 0.485 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.637 -0.687 1.230 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -2.730 -1.347 -0.152 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -2.075 -4.960 -0.619 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -3.531 -3.991 -0.288 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -2.080 -3.214 -0.964 1.00 15.00 H new ATOM 322 N ASP A 31 -0.676 -0.951 4.400 1.00 15.00 N ATOM 323 CA ASP A 31 -0.284 -1.192 5.781 1.00 15.00 C ATOM 324 C ASP A 31 -1.490 -1.559 6.628 1.00 15.00 C ATOM 325 O ASP A 31 -2.497 -0.847 6.646 1.00 15.00 O ATOM 326 CB ASP A 31 0.392 0.039 6.372 1.00 15.00 C ATOM 327 CG ASP A 31 0.607 -0.092 7.862 1.00 15.00 C ATOM 328 OD1 ASP A 31 0.868 -1.216 8.344 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 0.486 0.926 8.567 1.00 15.00 O ATOM 0 H ASP A 31 -0.925 0.017 4.199 1.00 15.00 H new ATOM 0 HA ASP A 31 0.420 -2.024 5.785 1.00 15.00 H new ATOM 0 HB2 ASP A 31 1.352 0.197 5.880 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.218 0.919 6.170 1.00 15.00 H new ATOM 334 N HIS A 32 -1.359 -2.653 7.361 1.00 15.00 N ATOM 335 CA HIS A 32 -2.455 -3.178 8.160 1.00 15.00 C ATOM 336 C HIS A 32 -2.471 -2.576 9.561 1.00 15.00 C ATOM 337 O HIS A 32 -3.494 -2.628 10.247 1.00 15.00 O ATOM 338 CB HIS A 32 -2.372 -4.706 8.268 1.00 15.00 C ATOM 339 CG HIS A 32 -2.671 -5.430 6.992 1.00 15.00 C ATOM 340 ND1 HIS A 32 -3.876 -6.051 6.748 1.00 15.00 N ATOM 341 CD2 HIS A 32 -1.913 -5.639 5.887 1.00 15.00 C ATOM 342 CE1 HIS A 32 -3.847 -6.609 5.553 1.00 15.00 C ATOM 343 NE2 HIS A 32 -2.672 -6.373 5.012 1.00 15.00 N ATOM 0 H HIS A 32 -0.499 -3.198 7.419 1.00 15.00 H new ATOM 0 HA HIS A 32 -3.378 -2.900 7.651 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -1.372 -4.981 8.603 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -3.069 -5.043 9.035 1.00 15.00 H new ATOM 0 HD2 HIS A 32 -0.903 -5.293 5.727 1.00 15.00 H new ATOM 0 HE1 HIS A 32 -4.652 -7.165 5.096 1.00 15.00 H new ATOM 0 HE2 HIS A 32 -2.373 -6.686 4.089 1.00 15.00 H new ATOM 352 N ASN A 33 -1.351 -2.003 9.992 1.00 15.00 N ATOM 353 CA ASN A 33 -1.231 -1.570 11.382 1.00 15.00 C ATOM 354 C ASN A 33 -1.663 -0.116 11.564 1.00 15.00 C ATOM 355 O ASN A 33 -1.977 0.307 12.677 1.00 15.00 O ATOM 356 CB ASN A 33 0.195 -1.804 11.920 1.00 15.00 C ATOM 357 CG ASN A 33 1.113 -0.594 11.822 1.00 15.00 C ATOM 358 OD1 ASN A 33 1.194 0.211 12.750 1.00 15.00 O ATOM 359 ND2 ASN A 33 1.808 -0.460 10.706 1.00 15.00 N ATOM 0 H ASN A 33 -0.529 -1.830 9.414 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.913 -2.183 11.971 1.00 15.00 H new ATOM 0 HB2 ASN A 33 0.130 -2.111 12.964 1.00 15.00 H new ATOM 0 HB3 ASN A 33 0.645 -2.631 11.372 1.00 15.00 H new ATOM 0 HD21 ASN A 33 2.440 0.332 10.591 1.00 15.00 H new ATOM 0 HD22 ASN A 33 1.713 -1.149 9.960 1.00 15.00 H new ATOM 366 N THR A 34 -1.678 0.652 10.481 1.00 15.00 N ATOM 367 CA THR A 34 -2.148 2.033 10.549 1.00 15.00 C ATOM 368 C THR A 34 -3.390 2.235 9.675 1.00 15.00 C ATOM 369 O THR A 34 -3.993 3.310 9.677 1.00 15.00 O ATOM 370 CB THR A 34 -1.045 3.017 10.110 1.00 15.00 C ATOM 371 OG1 THR A 34 0.229 2.551 10.573 1.00 15.00 O ATOM 372 CG2 THR A 34 -1.301 4.411 10.664 1.00 15.00 C ATOM 0 H THR A 34 -1.375 0.348 9.556 1.00 15.00 H new ATOM 0 HA THR A 34 -2.409 2.235 11.588 1.00 15.00 H new ATOM 0 HB THR A 34 -1.051 3.070 9.021 1.00 15.00 H new ATOM 0 HG1 THR A 34 0.676 2.055 9.856 1.00 15.00 H new ATOM 0 HG21 THR A 34 -0.507 5.083 10.338 1.00 15.00 H new ATOM 0 HG22 THR A 34 -2.260 4.777 10.298 1.00 15.00 H new ATOM 0 HG23 THR A 34 -1.319 4.372 11.753 1.00 15.00 H new ATOM 380 N LYS A 35 -3.780 1.181 8.951 1.00 15.00 N ATOM 381 CA LYS A 35 -4.901 1.233 8.013 1.00 15.00 C ATOM 382 C LYS A 35 -4.680 2.302 6.941 1.00 15.00 C ATOM 383 O LYS A 35 -5.294 3.369 6.976 1.00 15.00 O ATOM 384 CB LYS A 35 -6.233 1.480 8.738 1.00 15.00 C ATOM 385 CG LYS A 35 -6.543 0.470 9.835 1.00 15.00 C ATOM 386 CD LYS A 35 -6.595 -0.951 9.300 1.00 15.00 C ATOM 387 CE LYS A 35 -6.984 -1.944 10.384 1.00 15.00 C ATOM 388 NZ LYS A 35 -5.986 -1.994 11.487 1.00 15.00 N1+ ATOM 0 H LYS A 35 -3.326 0.269 9.000 1.00 15.00 H new ATOM 0 HA LYS A 35 -4.953 0.259 7.526 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -6.217 2.479 9.173 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -7.041 1.464 8.006 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -5.784 0.537 10.615 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -7.498 0.719 10.298 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -7.312 -1.006 8.481 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -5.622 -1.222 8.890 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -7.958 -1.672 10.790 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -7.087 -2.936 9.945 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -6.239 -2.754 12.150 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -5.042 -2.179 11.093 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -5.979 -1.084 11.990 1.00 15.00 H new ATOM 402 N THR A 36 -3.780 2.022 6.004 1.00 15.00 N ATOM 403 CA THR A 36 -3.460 2.968 4.942 1.00 15.00 C ATOM 404 C THR A 36 -3.118 2.250 3.640 1.00 15.00 C ATOM 405 O THR A 36 -2.622 1.122 3.653 1.00 15.00 O ATOM 406 CB THR A 36 -2.283 3.886 5.338 1.00 15.00 C ATOM 407 OG1 THR A 36 -1.278 3.126 6.018 1.00 15.00 O ATOM 408 CG2 THR A 36 -2.742 5.036 6.224 1.00 15.00 C ATOM 0 H THR A 36 -3.259 1.146 5.959 1.00 15.00 H new ATOM 0 HA THR A 36 -4.350 3.578 4.789 1.00 15.00 H new ATOM 0 HB THR A 36 -1.869 4.309 4.423 1.00 15.00 H new ATOM 0 HG1 THR A 36 -0.503 3.007 5.429 1.00 15.00 H new ATOM 0 HG21 THR A 36 -1.887 5.660 6.482 1.00 15.00 H new ATOM 0 HG22 THR A 36 -3.480 5.635 5.690 1.00 15.00 H new ATOM 0 HG23 THR A 36 -3.189 4.638 7.135 1.00 15.00 H new ATOM 416 N THR A 37 -3.407 2.902 2.521 1.00 15.00 N ATOM 417 CA THR A 37 -3.081 2.367 1.211 1.00 15.00 C ATOM 418 C THR A 37 -2.390 3.439 0.367 1.00 15.00 C ATOM 419 O THR A 37 -2.659 4.631 0.525 1.00 15.00 O ATOM 420 CB THR A 37 -4.339 1.847 0.477 1.00 15.00 C ATOM 421 OG1 THR A 37 -3.977 1.252 -0.777 1.00 15.00 O ATOM 422 CG2 THR A 37 -5.336 2.970 0.238 1.00 15.00 C ATOM 0 H THR A 37 -3.871 3.810 2.498 1.00 15.00 H new ATOM 0 HA THR A 37 -2.406 1.523 1.354 1.00 15.00 H new ATOM 0 HB THR A 37 -4.807 1.094 1.112 1.00 15.00 H new ATOM 0 HG1 THR A 37 -4.786 1.071 -1.299 1.00 15.00 H new ATOM 0 HG21 THR A 37 -6.211 2.576 -0.280 1.00 15.00 H new ATOM 0 HG22 THR A 37 -5.641 3.395 1.194 1.00 15.00 H new ATOM 0 HG23 THR A 37 -4.872 3.745 -0.372 1.00 15.00 H new ATOM 430 N THR A 38 -1.488 3.010 -0.503 1.00 15.00 N ATOM 431 CA THR A 38 -0.702 3.916 -1.330 1.00 15.00 C ATOM 432 C THR A 38 -0.468 3.311 -2.708 1.00 15.00 C ATOM 433 O THR A 38 -0.431 2.089 -2.850 1.00 15.00 O ATOM 434 CB THR A 38 0.668 4.205 -0.682 1.00 15.00 C ATOM 435 OG1 THR A 38 1.313 2.971 -0.360 1.00 15.00 O ATOM 436 CG2 THR A 38 0.526 5.024 0.586 1.00 15.00 C ATOM 0 H THR A 38 -1.280 2.023 -0.656 1.00 15.00 H new ATOM 0 HA THR A 38 -1.263 4.846 -1.423 1.00 15.00 H new ATOM 0 HB THR A 38 1.260 4.775 -1.398 1.00 15.00 H new ATOM 0 HG1 THR A 38 1.075 2.706 0.553 1.00 15.00 H new ATOM 0 HG21 THR A 38 1.512 5.207 1.013 1.00 15.00 H new ATOM 0 HG22 THR A 38 0.049 5.976 0.353 1.00 15.00 H new ATOM 0 HG23 THR A 38 -0.085 4.479 1.305 1.00 15.00 H new ATOM 444 N TRP A 39 -0.341 4.146 -3.727 1.00 15.00 N ATOM 445 CA TRP A 39 0.069 3.655 -5.034 1.00 15.00 C ATOM 446 C TRP A 39 1.567 3.826 -5.187 1.00 15.00 C ATOM 447 O TRP A 39 2.231 3.032 -5.848 1.00 15.00 O ATOM 448 CB TRP A 39 -0.660 4.367 -6.173 1.00 15.00 C ATOM 449 CG TRP A 39 -2.141 4.173 -6.153 1.00 15.00 C ATOM 450 CD1 TRP A 39 -3.064 5.058 -5.683 1.00 15.00 C ATOM 451 CD2 TRP A 39 -2.875 3.027 -6.614 1.00 15.00 C ATOM 452 NE1 TRP A 39 -4.327 4.549 -5.834 1.00 15.00 N ATOM 453 CE2 TRP A 39 -4.240 3.304 -6.396 1.00 15.00 C ATOM 454 CE3 TRP A 39 -2.523 1.794 -7.194 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -5.248 2.407 -6.729 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -3.536 0.906 -7.520 1.00 15.00 C ATOM 457 CH2 TRP A 39 -4.880 1.217 -7.288 1.00 15.00 C ATOM 0 H TRP A 39 -0.512 5.150 -3.678 1.00 15.00 H new ATOM 0 HA TRP A 39 -0.196 2.599 -5.094 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.442 5.434 -6.121 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.268 4.007 -7.124 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -2.833 6.022 -5.253 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -5.192 5.021 -5.570 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -1.489 1.546 -7.381 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -6.287 2.643 -6.552 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -3.282 -0.046 -7.962 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -5.642 0.501 -7.557 1.00 15.00 H new ATOM 468 N GLU A 40 2.085 4.890 -4.594 1.00 15.00 N ATOM 469 CA GLU A 40 3.516 5.128 -4.555 1.00 15.00 C ATOM 470 C GLU A 40 4.114 4.453 -3.329 1.00 15.00 C ATOM 471 O GLU A 40 3.515 4.471 -2.255 1.00 15.00 O ATOM 472 CB GLU A 40 3.821 6.633 -4.529 1.00 15.00 C ATOM 473 CG GLU A 40 3.087 7.402 -3.438 1.00 15.00 C ATOM 474 CD GLU A 40 1.745 7.939 -3.895 1.00 15.00 C ATOM 475 OE1 GLU A 40 0.756 7.173 -3.905 1.00 15.00 O1- ATOM 476 OE2 GLU A 40 1.679 9.136 -4.251 1.00 15.00 O ATOM 0 H GLU A 40 1.528 5.607 -4.130 1.00 15.00 H new ATOM 0 HA GLU A 40 3.963 4.706 -5.456 1.00 15.00 H new ATOM 0 HB2 GLU A 40 4.894 6.772 -4.396 1.00 15.00 H new ATOM 0 HB3 GLU A 40 3.561 7.061 -5.497 1.00 15.00 H new ATOM 0 HG2 GLU A 40 2.938 6.749 -2.578 1.00 15.00 H new ATOM 0 HG3 GLU A 40 3.710 8.232 -3.104 1.00 15.00 H new ATOM 483 N ASP A 41 5.294 3.870 -3.500 1.00 15.00 N ATOM 484 CA ASP A 41 5.986 3.184 -2.411 1.00 15.00 C ATOM 485 C ASP A 41 6.147 4.114 -1.209 1.00 15.00 C ATOM 486 O ASP A 41 6.733 5.193 -1.329 1.00 15.00 O ATOM 487 CB ASP A 41 7.359 2.707 -2.889 1.00 15.00 C ATOM 488 CG ASP A 41 8.012 1.730 -1.931 1.00 15.00 C ATOM 489 OD1 ASP A 41 8.296 2.110 -0.776 1.00 15.00 O1- ATOM 490 OD2 ASP A 41 8.272 0.580 -2.343 1.00 15.00 O ATOM 0 H ASP A 41 5.796 3.858 -4.388 1.00 15.00 H new ATOM 0 HA ASP A 41 5.391 2.323 -2.106 1.00 15.00 H new ATOM 0 HB2 ASP A 41 7.254 2.235 -3.866 1.00 15.00 H new ATOM 0 HB3 ASP A 41 8.012 3.570 -3.021 1.00 15.00 H new ATOM 495 N PRO A 42 5.614 3.709 -0.040 1.00 15.00 N ATOM 496 CA PRO A 42 5.647 4.511 1.195 1.00 15.00 C ATOM 497 C PRO A 42 7.050 4.934 1.644 1.00 15.00 C ATOM 498 O PRO A 42 7.190 5.723 2.576 1.00 15.00 O ATOM 499 CB PRO A 42 5.006 3.604 2.250 1.00 15.00 C ATOM 500 CG PRO A 42 4.978 2.243 1.645 1.00 15.00 C ATOM 501 CD PRO A 42 4.887 2.447 0.164 1.00 15.00 C ATOM 0 HA PRO A 42 5.126 5.456 1.038 1.00 15.00 H new ATOM 0 HB2 PRO A 42 5.583 3.610 3.175 1.00 15.00 H new ATOM 0 HB3 PRO A 42 4.000 3.943 2.499 1.00 15.00 H new ATOM 0 HG2 PRO A 42 5.875 1.682 1.906 1.00 15.00 H new ATOM 0 HG3 PRO A 42 4.126 1.671 2.012 1.00 15.00 H new ATOM 0 HD2 PRO A 42 5.344 1.624 -0.386 1.00 15.00 H new ATOM 0 HD3 PRO A 42 3.852 2.518 -0.171 1.00 15.00 H new ATOM 509 N ARG A 43 8.091 4.388 1.027 1.00 15.00 N ATOM 510 CA ARG A 43 9.446 4.850 1.309 1.00 15.00 C ATOM 511 C ARG A 43 9.634 6.266 0.776 1.00 15.00 C ATOM 512 O ARG A 43 10.415 7.048 1.316 1.00 15.00 O ATOM 513 CB ARG A 43 10.490 3.917 0.695 1.00 15.00 C ATOM 514 CG ARG A 43 10.582 2.566 1.380 1.00 15.00 C ATOM 515 CD ARG A 43 11.485 1.616 0.613 1.00 15.00 C ATOM 516 NE ARG A 43 10.877 1.208 -0.650 1.00 15.00 N ATOM 517 CZ ARG A 43 11.556 0.802 -1.721 1.00 15.00 C ATOM 518 NH1 ARG A 43 12.887 0.816 -1.719 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 10.898 0.403 -2.802 1.00 15.00 N ATOM 0 H ARG A 43 8.027 3.637 0.339 1.00 15.00 H new ATOM 0 HA ARG A 43 9.586 4.848 2.390 1.00 15.00 H new ATOM 0 HB2 ARG A 43 10.253 3.765 -0.358 1.00 15.00 H new ATOM 0 HB3 ARG A 43 11.465 4.402 0.735 1.00 15.00 H new ATOM 0 HG2 ARG A 43 10.964 2.695 2.393 1.00 15.00 H new ATOM 0 HG3 ARG A 43 9.586 2.132 1.468 1.00 15.00 H new ATOM 0 HD2 ARG A 43 12.443 2.099 0.419 1.00 15.00 H new ATOM 0 HD3 ARG A 43 11.690 0.735 1.221 1.00 15.00 H new ATOM 0 HE ARG A 43 9.860 1.236 -0.717 1.00 15.00 H new ATOM 0 HH11 ARG A 43 13.392 1.139 -0.894 1.00 15.00 H new ATOM 0 HH12 ARG A 43 13.402 0.504 -2.542 1.00 15.00 H new ATOM 0 HH21 ARG A 43 9.878 0.409 -2.809 1.00 15.00 H new ATOM 0 HH22 ARG A 43 11.412 0.091 -3.626 1.00 15.00 H new ATOM 533 N LEU A 44 8.940 6.569 -0.315 1.00 15.00 N ATOM 534 CA LEU A 44 8.991 7.896 -0.918 1.00 15.00 C ATOM 535 C LEU A 44 8.081 8.874 -0.178 1.00 15.00 C ATOM 536 O LEU A 44 8.309 10.082 -0.197 1.00 15.00 O ATOM 537 CB LEU A 44 8.627 7.847 -2.410 1.00 15.00 C ATOM 538 CG LEU A 44 9.697 7.249 -3.338 1.00 15.00 C ATOM 539 CD1 LEU A 44 11.022 7.974 -3.164 1.00 15.00 C ATOM 540 CD2 LEU A 44 9.871 5.757 -3.093 1.00 15.00 C ATOM 0 H LEU A 44 8.332 5.910 -0.802 1.00 15.00 H new ATOM 0 HA LEU A 44 10.017 8.252 -0.832 1.00 15.00 H new ATOM 0 HB2 LEU A 44 7.710 7.268 -2.523 1.00 15.00 H new ATOM 0 HB3 LEU A 44 8.407 8.861 -2.745 1.00 15.00 H new ATOM 0 HG LEU A 44 9.358 7.383 -4.365 1.00 15.00 H new ATOM 0 HD11 LEU A 44 11.766 7.536 -3.829 1.00 15.00 H new ATOM 0 HD12 LEU A 44 10.894 9.029 -3.407 1.00 15.00 H new ATOM 0 HD13 LEU A 44 11.357 7.877 -2.131 1.00 15.00 H new ATOM 0 HD21 LEU A 44 10.634 5.365 -3.765 1.00 15.00 H new ATOM 0 HD22 LEU A 44 10.177 5.591 -2.060 1.00 15.00 H new ATOM 0 HD23 LEU A 44 8.927 5.245 -3.279 1.00 15.00 H new ATOM 552 N LYS A 45 7.031 8.351 0.446 1.00 15.00 N ATOM 553 CA LYS A 45 6.112 9.181 1.216 1.00 15.00 C ATOM 554 C LYS A 45 5.911 8.611 2.612 1.00 15.00 C ATOM 555 O LYS A 45 5.123 7.682 2.809 1.00 15.00 O ATOM 556 CB LYS A 45 4.751 9.326 0.520 1.00 15.00 C ATOM 557 CG LYS A 45 4.777 10.170 -0.743 1.00 15.00 C ATOM 558 CD LYS A 45 3.365 10.510 -1.198 1.00 15.00 C ATOM 559 CE LYS A 45 3.363 11.426 -2.410 1.00 15.00 C ATOM 560 NZ LYS A 45 3.767 10.721 -3.653 1.00 15.00 N1+ ATOM 0 H LYS A 45 6.796 7.359 0.434 1.00 15.00 H new ATOM 0 HA LYS A 45 6.564 10.170 1.290 1.00 15.00 H new ATOM 0 HB2 LYS A 45 4.377 8.333 0.271 1.00 15.00 H new ATOM 0 HB3 LYS A 45 4.043 9.767 1.222 1.00 15.00 H new ATOM 0 HG2 LYS A 45 5.335 11.088 -0.560 1.00 15.00 H new ATOM 0 HG3 LYS A 45 5.299 9.632 -1.534 1.00 15.00 H new ATOM 0 HD2 LYS A 45 2.830 9.591 -1.437 1.00 15.00 H new ATOM 0 HD3 LYS A 45 2.826 10.989 -0.381 1.00 15.00 H new ATOM 0 HE2 LYS A 45 2.366 11.847 -2.542 1.00 15.00 H new ATOM 0 HE3 LYS A 45 4.041 12.261 -2.232 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 3.931 11.416 -4.409 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 4.641 10.185 -3.480 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 3.012 10.067 -3.942 1.00 15.00 H new ATOM 574 N ILE A 46 6.644 9.151 3.571 1.00 15.00 N ATOM 575 CA ILE A 46 6.530 8.716 4.952 1.00 15.00 C ATOM 576 C ILE A 46 5.781 9.761 5.777 1.00 15.00 C ATOM 577 O ILE A 46 4.640 9.476 6.190 1.00 15.00 O ATOM 578 CB ILE A 46 7.916 8.404 5.574 1.00 15.00 C ATOM 579 CG1 ILE A 46 7.779 8.107 7.072 1.00 15.00 C ATOM 580 CG2 ILE A 46 8.900 9.543 5.329 1.00 15.00 C ATOM 581 CD1 ILE A 46 9.074 7.688 7.734 1.00 15.00 C ATOM 0 H ILE A 46 7.326 9.894 3.417 1.00 15.00 H new ATOM 0 HA ILE A 46 5.958 7.788 4.964 1.00 15.00 H new ATOM 0 HB ILE A 46 8.314 7.515 5.085 1.00 15.00 H new ATOM 0 HG12 ILE A 46 7.396 8.995 7.575 1.00 15.00 H new ATOM 0 HG13 ILE A 46 7.040 7.318 7.210 1.00 15.00 H new ATOM 0 HG21 ILE A 46 9.862 9.295 5.777 1.00 15.00 H new ATOM 0 HG22 ILE A 46 9.026 9.691 4.256 1.00 15.00 H new ATOM 0 HG23 ILE A 46 8.516 10.459 5.779 1.00 15.00 H new ATOM 0 HD11 ILE A 46 8.896 7.495 8.792 1.00 15.00 H new ATOM 0 HD12 ILE A 46 9.449 6.782 7.258 1.00 15.00 H new ATOM 0 HD13 ILE A 46 9.811 8.485 7.629 1.00 15.00 H new TER 593 ILE A 46 ATOM 594 N THR B 112 -5.283 4.080 -11.347 1.00 15.00 N ATOM 595 CA THR B 112 -6.003 5.204 -10.716 1.00 15.00 C ATOM 596 C THR B 112 -7.093 4.688 -9.776 1.00 15.00 C ATOM 597 O THR B 112 -7.336 3.480 -9.720 1.00 15.00 O ATOM 598 CB THR B 112 -6.613 6.122 -11.796 1.00 15.00 C ATOM 599 OG1 THR B 112 -7.278 5.339 -12.794 1.00 15.00 O ATOM 600 CG2 THR B 112 -5.538 6.975 -12.452 1.00 15.00 C ATOM 0 HA THR B 112 -5.291 5.782 -10.128 1.00 15.00 H new ATOM 0 HB THR B 112 -7.335 6.779 -11.311 1.00 15.00 H new ATOM 0 HG1 THR B 112 -6.828 4.473 -12.884 1.00 15.00 H new ATOM 0 HG21 THR B 112 -5.992 7.614 -13.210 1.00 15.00 H new ATOM 0 HG22 THR B 112 -5.055 7.595 -11.697 1.00 15.00 H new ATOM 0 HG23 THR B 112 -4.796 6.328 -12.920 1.00 15.00 H new ATOM 608 N ALA B 113 -7.715 5.606 -9.023 1.00 15.00 N ATOM 609 CA ALA B 113 -8.816 5.285 -8.109 1.00 15.00 C ATOM 610 C ALA B 113 -8.323 4.536 -6.875 1.00 15.00 C ATOM 611 O ALA B 113 -8.122 3.325 -6.905 1.00 15.00 O ATOM 612 CB ALA B 113 -9.919 4.505 -8.817 1.00 15.00 C ATOM 0 H ALA B 113 -7.466 6.595 -9.032 1.00 15.00 H new ATOM 0 HA ALA B 113 -9.240 6.231 -7.773 1.00 15.00 H new ATOM 0 HB1 ALA B 113 -10.719 4.284 -8.111 1.00 15.00 H new ATOM 0 HB2 ALA B 113 -10.315 5.101 -9.639 1.00 15.00 H new ATOM 0 HB3 ALA B 113 -9.512 3.572 -9.208 1.00 15.00 H new ATOM 618 N PRO B 114 -8.114 5.265 -5.767 1.00 15.00 N ATOM 619 CA PRO B 114 -7.621 4.684 -4.518 1.00 15.00 C ATOM 620 C PRO B 114 -8.698 3.888 -3.782 1.00 15.00 C ATOM 621 O PRO B 114 -9.828 4.356 -3.615 1.00 15.00 O ATOM 622 CB PRO B 114 -7.209 5.911 -3.705 1.00 15.00 C ATOM 623 CG PRO B 114 -8.104 6.997 -4.188 1.00 15.00 C ATOM 624 CD PRO B 114 -8.353 6.715 -5.646 1.00 15.00 C ATOM 0 HA PRO B 114 -6.812 3.973 -4.685 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -7.335 5.739 -2.636 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -6.160 6.160 -3.866 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -9.039 7.009 -3.628 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -7.639 7.974 -4.054 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -9.370 6.979 -5.937 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -7.680 7.287 -6.285 1.00 15.00 H new ATOM 632 N PRO B 115 -8.363 2.672 -3.341 1.00 15.00 N ATOM 633 CA PRO B 115 -9.277 1.816 -2.589 1.00 15.00 C ATOM 634 C PRO B 115 -9.358 2.225 -1.123 1.00 15.00 C ATOM 635 O PRO B 115 -8.337 2.497 -0.495 1.00 15.00 O ATOM 636 CB PRO B 115 -8.648 0.416 -2.707 1.00 15.00 C ATOM 637 CG PRO B 115 -7.443 0.569 -3.579 1.00 15.00 C ATOM 638 CD PRO B 115 -7.068 2.020 -3.541 1.00 15.00 C ATOM 0 HA PRO B 115 -10.295 1.873 -2.973 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -8.371 0.030 -1.726 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -9.354 -0.292 -3.140 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -6.623 -0.053 -3.219 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -7.660 0.252 -4.599 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -6.373 2.239 -2.731 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -6.590 2.341 -4.467 1.00 15.00 H new ATOM 646 N GLU B 116 -10.567 2.276 -0.582 1.00 15.00 N ATOM 647 CA GLU B 116 -10.743 2.532 0.842 1.00 15.00 C ATOM 648 C GLU B 116 -10.151 1.367 1.615 1.00 15.00 C ATOM 649 O GLU B 116 -10.381 0.206 1.268 1.00 15.00 O ATOM 650 CB GLU B 116 -12.216 2.689 1.227 1.00 15.00 C ATOM 651 CG GLU B 116 -13.076 3.408 0.195 1.00 15.00 C ATOM 652 CD GLU B 116 -13.562 2.486 -0.904 1.00 15.00 C ATOM 653 OE1 GLU B 116 -14.631 1.865 -0.731 1.00 15.00 O1- ATOM 654 OE2 GLU B 116 -12.878 2.376 -1.942 1.00 15.00 O ATOM 0 H GLU B 116 -11.435 2.145 -1.102 1.00 15.00 H new ATOM 0 HA GLU B 116 -10.240 3.468 1.083 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -12.638 1.700 1.404 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -12.274 3.233 2.170 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -13.935 3.857 0.693 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -12.502 4.222 -0.247 1.00 15.00 H new ATOM 661 N TYR B 117 -9.423 1.657 2.672 1.00 15.00 N ATOM 662 CA TYR B 117 -8.661 0.620 3.336 1.00 15.00 C ATOM 663 C TYR B 117 -9.301 0.167 4.638 1.00 15.00 C ATOM 664 O TYR B 117 -9.577 0.971 5.529 1.00 15.00 O ATOM 665 CB TYR B 117 -7.230 1.066 3.624 1.00 15.00 C ATOM 666 CG TYR B 117 -6.360 -0.093 4.045 1.00 15.00 C ATOM 667 CD1 TYR B 117 -5.747 -0.890 3.098 1.00 15.00 C ATOM 668 CD2 TYR B 117 -6.179 -0.408 5.384 1.00 15.00 C ATOM 669 CE1 TYR B 117 -4.974 -1.967 3.470 1.00 15.00 C ATOM 670 CE2 TYR B 117 -5.401 -1.484 5.762 1.00 15.00 C ATOM 671 CZ TYR B 117 -4.803 -2.259 4.798 1.00 15.00 C ATOM 672 OH TYR B 117 -4.026 -3.329 5.163 1.00 15.00 O ATOM 0 H TYR B 117 -9.342 2.586 3.085 1.00 15.00 H new ATOM 0 HA TYR B 117 -8.649 -0.220 2.642 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -6.808 1.534 2.734 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -7.235 1.822 4.409 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -5.876 -0.665 2.050 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -6.654 0.198 6.142 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -4.503 -2.581 2.716 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -5.263 -1.715 6.808 1.00 15.00 H new ATOM 0 HH TYR B 117 -3.089 -3.144 4.942 1.00 15.00 H new ATOM 682 N MET B 118 -9.510 -1.136 4.738 1.00 15.00 N ATOM 683 CA MET B 118 -9.844 -1.771 5.996 1.00 15.00 C ATOM 684 C MET B 118 -9.616 -3.264 5.874 1.00 15.00 C ATOM 685 O MET B 118 -10.479 -4.013 5.419 1.00 15.00 O ATOM 686 CB MET B 118 -11.276 -1.470 6.421 1.00 15.00 C ATOM 687 CG MET B 118 -11.603 -1.965 7.817 1.00 15.00 C ATOM 688 SD MET B 118 -10.466 -1.311 9.054 1.00 15.00 S ATOM 689 CE MET B 118 -11.162 -2.007 10.550 1.00 15.00 C ATOM 0 H MET B 118 -9.452 -1.780 3.949 1.00 15.00 H new ATOM 0 HA MET B 118 -9.196 -1.366 6.773 1.00 15.00 H new ATOM 0 HB2 MET B 118 -11.443 -0.394 6.376 1.00 15.00 H new ATOM 0 HB3 MET B 118 -11.963 -1.929 5.710 1.00 15.00 H new ATOM 0 HG2 MET B 118 -12.622 -1.676 8.074 1.00 15.00 H new ATOM 0 HG3 MET B 118 -11.567 -3.054 7.832 1.00 15.00 H new ATOM 0 HE1 MET B 118 -10.568 -1.693 11.408 1.00 15.00 H new ATOM 0 HE2 MET B 118 -12.187 -1.657 10.671 1.00 15.00 H new ATOM 0 HE3 MET B 118 -11.155 -3.095 10.483 1.00 15.00 H new ATOM 699 N GLU B 119 -8.416 -3.665 6.231 1.00 15.00 N ATOM 700 CA GLU B 119 -7.978 -5.045 6.091 1.00 15.00 C ATOM 701 C GLU B 119 -7.466 -5.573 7.420 1.00 15.00 C ATOM 702 O GLU B 119 -6.413 -5.151 7.905 1.00 15.00 O ATOM 703 CB GLU B 119 -6.877 -5.146 5.033 1.00 15.00 C ATOM 704 CG GLU B 119 -7.375 -5.065 3.600 1.00 15.00 C ATOM 705 CD GLU B 119 -7.909 -6.391 3.103 1.00 15.00 C ATOM 706 OE1 GLU B 119 -7.156 -7.387 3.149 1.00 15.00 O1- ATOM 707 OE2 GLU B 119 -9.072 -6.448 2.660 1.00 15.00 O ATOM 0 H GLU B 119 -7.711 -3.045 6.628 1.00 15.00 H new ATOM 0 HA GLU B 119 -8.829 -5.648 5.776 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -6.155 -4.346 5.200 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -6.346 -6.088 5.168 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -8.159 -4.311 3.532 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -6.561 -4.738 2.953 1.00 15.00 H new ATOM 714 N ALA B 120 -8.226 -6.474 8.015 1.00 15.00 N ATOM 715 CA ALA B 120 -7.863 -7.054 9.294 1.00 15.00 C ATOM 716 C ALA B 120 -7.700 -8.559 9.155 1.00 15.00 C ATOM 717 O ALA B 120 -6.548 -9.037 9.177 1.00 15.00 O ATOM 718 CB ALA B 120 -8.909 -6.718 10.348 1.00 15.00 C ATOM 719 OXT ALA B 120 -8.722 -9.253 8.988 1.00 15.00 O ATOM 0 H ALA B 120 -9.104 -6.821 7.629 1.00 15.00 H new ATOM 0 HA ALA B 120 -6.912 -6.631 9.616 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -8.620 -7.161 11.301 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -8.980 -5.636 10.458 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -9.876 -7.116 10.041 1.00 15.00 H new TER 725 ALA B 120