USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 453 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: B 19 LYS NZ :NH3+ 162:sc= 0 (180deg=0) USER MOD Set 1.2: B 21 GLN :FLIP amide:sc= -3.12! C(o=-5.2!,f=-3.1!) USER MOD Set 2.1: B 14 ASN : amide:sc= -2.73! C(o=-4.3!,f=-16!) USER MOD Set 2.2: B 17 THR OG1 : rot -160:sc= -1.59 USER MOD Set 3.1: A 14 ASN : amide:sc= -0.587 K(o=-1.9,f=-2.7) USER MOD Set 3.2: A 17 THR OG1 : rot -104:sc= -1.29 USER MOD Set 4.1: A 10 CYS SG : rot -75:sc= -8.32! USER MOD Set 4.2: B 10 CYS SG : rot 102:sc= -12! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 165:sc= -0.244 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -3.72! C(o=-6.4!,f=-3.7!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : B 1 LYS N :NH3+ -144:sc= -1.93 (180deg=-3.96!) USER MOD Single : B 1 LYS NZ :NH3+ -155:sc= -0.0933 (180deg=-0.419) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 12 TYR OH : rot 15:sc= -1.81 USER MOD Single : B 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 6.632 4.020 -12.670 1.00 0.00 N ATOM 26 CA LEU A 2 7.940 3.868 -12.048 1.00 0.00 C ATOM 27 C LEU A 2 8.788 2.674 -12.578 1.00 0.00 C ATOM 28 O LEU A 2 8.318 1.764 -13.264 1.00 0.00 O ATOM 29 CB LEU A 2 7.785 3.818 -10.523 1.00 0.00 C ATOM 30 CG LEU A 2 7.391 2.483 -9.978 1.00 0.00 C ATOM 31 CD1 LEU A 2 6.857 2.596 -8.600 1.00 0.00 C ATOM 32 CD2 LEU A 2 6.348 1.904 -10.830 1.00 0.00 C ATOM 0 HA LEU A 2 8.516 4.748 -12.335 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.728 4.118 -10.066 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.038 4.553 -10.223 1.00 0.00 H new ATOM 0 HG LEU A 2 8.279 1.852 -9.960 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.580 1.607 -8.235 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.619 3.023 -7.948 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.978 3.241 -8.602 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.057 0.930 -10.437 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.481 2.564 -10.843 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.730 1.787 -11.844 1.00 0.00 H new ATOM 44 N PRO A 3 10.074 2.744 -12.217 1.00 0.00 N ATOM 45 CA PRO A 3 11.169 1.800 -12.544 1.00 0.00 C ATOM 46 C PRO A 3 10.913 0.346 -12.230 1.00 0.00 C ATOM 47 O PRO A 3 10.008 -0.008 -11.481 1.00 0.00 O ATOM 48 CB PRO A 3 12.306 2.263 -11.653 1.00 0.00 C ATOM 49 CG PRO A 3 12.017 3.685 -11.382 1.00 0.00 C ATOM 50 CD PRO A 3 10.538 3.831 -11.404 1.00 0.00 C ATOM 0 HA PRO A 3 11.337 1.822 -13.621 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.346 1.685 -10.730 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.270 2.142 -12.147 1.00 0.00 H new ATOM 0 HG2 PRO A 3 12.421 3.985 -10.415 1.00 0.00 H new ATOM 0 HG3 PRO A 3 12.480 4.324 -12.133 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.120 3.779 -10.398 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.242 4.793 -11.823 1.00 0.00 H new ATOM 58 N PRO A 4 11.770 -0.512 -12.797 1.00 0.00 N ATOM 59 CA PRO A 4 11.750 -1.952 -12.602 1.00 0.00 C ATOM 60 C PRO A 4 11.823 -2.343 -11.166 1.00 0.00 C ATOM 61 O PRO A 4 12.320 -1.601 -10.319 1.00 0.00 O ATOM 62 CB PRO A 4 12.969 -2.384 -13.343 1.00 0.00 C ATOM 63 CG PRO A 4 13.046 -1.400 -14.401 1.00 0.00 C ATOM 64 CD PRO A 4 12.875 -0.155 -13.684 1.00 0.00 C ATOM 0 HA PRO A 4 10.826 -2.412 -12.951 1.00 0.00 H new ATOM 0 HB2 PRO A 4 13.856 -2.372 -12.710 1.00 0.00 H new ATOM 0 HB3 PRO A 4 12.870 -3.396 -13.735 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.002 -1.440 -14.923 1.00 0.00 H new ATOM 0 HG3 PRO A 4 12.268 -1.547 -15.150 1.00 0.00 H new ATOM 0 HD2 PRO A 4 13.771 0.134 -13.135 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.625 0.674 -14.346 1.00 0.00 H new ATOM 72 N GLY A 5 11.293 -3.509 -10.901 1.00 0.00 N ATOM 73 CA GLY A 5 11.256 -4.003 -9.563 1.00 0.00 C ATOM 74 C GLY A 5 10.180 -3.329 -8.721 1.00 0.00 C ATOM 75 O GLY A 5 9.657 -3.937 -7.787 1.00 0.00 O ATOM 0 H GLY A 5 10.883 -4.129 -11.599 1.00 0.00 H new ATOM 0 HA2 GLY A 5 11.078 -5.078 -9.581 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.228 -3.849 -9.095 1.00 0.00 H new ATOM 79 N TRP A 6 9.833 -2.075 -9.057 1.00 0.00 N ATOM 80 CA TRP A 6 8.818 -1.342 -8.337 1.00 0.00 C ATOM 81 C TRP A 6 7.444 -1.886 -8.648 1.00 0.00 C ATOM 82 O TRP A 6 7.179 -2.363 -9.754 1.00 0.00 O ATOM 83 CB TRP A 6 8.805 0.128 -8.743 1.00 0.00 C ATOM 84 CG TRP A 6 9.721 1.028 -8.021 1.00 0.00 C ATOM 85 CD1 TRP A 6 10.616 1.818 -8.607 1.00 0.00 C ATOM 86 CD2 TRP A 6 9.788 1.307 -6.641 1.00 0.00 C ATOM 87 NE1 TRP A 6 11.364 2.474 -7.676 1.00 0.00 N ATOM 88 CE2 TRP A 6 10.852 2.187 -6.442 1.00 0.00 C ATOM 89 CE3 TRP A 6 9.088 0.873 -5.560 1.00 0.00 C ATOM 90 CZ2 TRP A 6 11.210 2.626 -5.180 1.00 0.00 C ATOM 91 CZ3 TRP A 6 9.427 1.314 -4.328 1.00 0.00 C ATOM 92 CH2 TRP A 6 10.468 2.165 -4.137 1.00 0.00 C ATOM 0 H TRP A 6 10.253 -1.559 -9.830 1.00 0.00 H new ATOM 0 HA TRP A 6 9.053 -1.447 -7.278 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.038 0.188 -9.806 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.790 0.505 -8.618 1.00 0.00 H new ATOM 0 HD1 TRP A 6 10.734 1.925 -9.675 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.166 3.074 -7.867 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.268 0.182 -5.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.039 3.302 -5.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.856 0.981 -3.474 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.712 2.483 -3.134 1.00 0.00 H new ATOM 103 N GLU A 7 6.564 -1.746 -7.687 1.00 0.00 N ATOM 104 CA GLU A 7 5.185 -2.148 -7.855 1.00 0.00 C ATOM 105 C GLU A 7 4.332 -1.511 -6.788 1.00 0.00 C ATOM 106 O GLU A 7 4.386 -1.889 -5.618 1.00 0.00 O ATOM 107 CB GLU A 7 5.004 -3.663 -7.847 1.00 0.00 C ATOM 108 CG GLU A 7 5.666 -4.382 -6.676 1.00 0.00 C ATOM 109 CD GLU A 7 4.921 -5.639 -6.271 1.00 0.00 C ATOM 110 OE1 GLU A 7 5.062 -6.665 -6.969 1.00 0.00 O ATOM 111 OE2 GLU A 7 4.195 -5.597 -5.256 1.00 0.00 O ATOM 0 H GLU A 7 6.779 -1.353 -6.771 1.00 0.00 H new ATOM 0 HA GLU A 7 4.866 -1.801 -8.838 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.937 -3.887 -7.836 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.405 -4.067 -8.776 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.690 -4.641 -6.945 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.722 -3.706 -5.823 1.00 0.00 H new ATOM 118 N LYS A 8 3.559 -0.526 -7.208 1.00 0.00 N ATOM 119 CA LYS A 8 2.683 0.199 -6.295 1.00 0.00 C ATOM 120 C LYS A 8 1.864 -0.808 -5.467 1.00 0.00 C ATOM 121 O LYS A 8 1.245 -1.712 -6.034 1.00 0.00 O ATOM 122 CB LYS A 8 1.701 1.111 -7.081 1.00 0.00 C ATOM 123 CG LYS A 8 1.039 2.181 -6.216 1.00 0.00 C ATOM 124 CD LYS A 8 0.205 3.141 -7.052 1.00 0.00 C ATOM 125 CE LYS A 8 -1.239 2.677 -7.172 1.00 0.00 C ATOM 126 NZ LYS A 8 -1.789 2.921 -8.535 1.00 0.00 N ATOM 0 H LYS A 8 3.517 -0.207 -8.176 1.00 0.00 H new ATOM 0 HA LYS A 8 3.300 0.818 -5.644 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.240 1.595 -7.895 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.927 0.492 -7.535 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.405 1.704 -5.468 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.805 2.738 -5.676 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.232 4.133 -6.601 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.642 3.231 -8.047 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.299 1.613 -6.941 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.850 3.198 -6.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.774 2.591 -8.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.755 3.939 -8.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.221 2.403 -9.236 1.00 0.00 H new ATOM 140 N ARG A 9 1.860 -0.661 -4.141 1.00 0.00 N ATOM 141 CA ARG A 9 1.109 -1.582 -3.277 1.00 0.00 C ATOM 142 C ARG A 9 0.150 -0.829 -2.358 1.00 0.00 C ATOM 143 O ARG A 9 0.566 -0.294 -1.330 1.00 0.00 O ATOM 144 CB ARG A 9 2.065 -2.431 -2.431 1.00 0.00 C ATOM 145 CG ARG A 9 2.967 -3.342 -3.245 1.00 0.00 C ATOM 146 CD ARG A 9 4.011 -4.013 -2.368 1.00 0.00 C ATOM 147 NE ARG A 9 3.431 -4.765 -1.307 1.00 0.00 N ATOM 148 CZ ARG A 9 3.181 -6.055 -1.371 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.258 -6.735 -2.513 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.849 -6.639 -0.268 1.00 0.00 N ATOM 0 H ARG A 9 2.360 0.076 -3.644 1.00 0.00 H new ATOM 0 HA ARG A 9 0.526 -2.234 -3.928 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.685 -1.769 -1.827 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.480 -3.039 -1.740 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.365 -4.102 -3.744 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.462 -2.764 -4.026 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.627 -4.671 -2.981 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.673 -3.254 -1.951 1.00 0.00 H new ATOM 0 HE ARG A 9 3.195 -4.274 -0.445 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.518 -6.256 -3.375 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.057 -7.735 -2.526 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.791 -6.101 0.597 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.644 -7.638 -0.262 1.00 0.00 H new ATOM 164 N CYS A 10 -1.135 -0.798 -2.726 1.00 0.00 N ATOM 165 CA CYS A 10 -2.145 -0.110 -1.915 1.00 0.00 C ATOM 166 C CYS A 10 -2.972 -1.099 -1.101 1.00 0.00 C ATOM 167 O CYS A 10 -3.966 -1.648 -1.583 1.00 0.00 O ATOM 168 CB CYS A 10 -3.057 0.765 -2.783 1.00 0.00 C ATOM 169 SG CYS A 10 -2.250 1.423 -4.280 1.00 0.00 S ATOM 0 H CYS A 10 -1.498 -1.237 -3.572 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.612 0.539 -1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.928 0.181 -3.080 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.421 1.599 -2.183 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.441 2.386 -3.949 1.00 0.00 H new ATOM 174 N PHE A 11 -2.553 -1.307 0.147 1.00 0.00 N ATOM 175 CA PHE A 11 -3.247 -2.210 1.053 1.00 0.00 C ATOM 176 C PHE A 11 -3.991 -1.419 2.131 1.00 0.00 C ATOM 177 O PHE A 11 -3.442 -0.481 2.715 1.00 0.00 O ATOM 178 CB PHE A 11 -2.257 -3.183 1.727 1.00 0.00 C ATOM 179 CG PHE A 11 -1.369 -2.535 2.752 1.00 0.00 C ATOM 180 CD1 PHE A 11 -1.821 -2.344 4.049 1.00 0.00 C ATOM 181 CD2 PHE A 11 -0.090 -2.120 2.424 1.00 0.00 C ATOM 182 CE1 PHE A 11 -1.011 -1.751 4.998 1.00 0.00 C ATOM 183 CE2 PHE A 11 0.723 -1.528 3.371 1.00 0.00 C ATOM 184 CZ PHE A 11 0.263 -1.344 4.659 1.00 0.00 C ATOM 0 H PHE A 11 -1.731 -0.858 0.551 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.963 -2.784 0.465 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.819 -3.986 2.203 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.634 -3.642 0.959 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.817 -2.662 4.320 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.276 -2.260 1.418 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.375 -1.606 6.005 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.719 -1.209 3.103 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.899 -0.882 5.400 1.00 0.00 H new ATOM 194 N TYR A 12 -5.217 -1.830 2.426 1.00 0.00 N ATOM 195 CA TYR A 12 -5.997 -1.201 3.476 1.00 0.00 C ATOM 196 C TYR A 12 -5.506 -1.759 4.795 1.00 0.00 C ATOM 197 O TYR A 12 -5.211 -2.952 4.875 1.00 0.00 O ATOM 198 CB TYR A 12 -7.497 -1.495 3.317 1.00 0.00 C ATOM 199 CG TYR A 12 -8.188 -0.439 2.486 1.00 0.00 C ATOM 200 CD1 TYR A 12 -8.712 0.703 3.065 1.00 0.00 C ATOM 201 CD2 TYR A 12 -8.296 -0.569 1.105 1.00 0.00 C ATOM 202 CE1 TYR A 12 -9.313 1.655 2.312 1.00 0.00 C ATOM 203 CE2 TYR A 12 -8.896 0.383 0.340 1.00 0.00 C ATOM 204 CZ TYR A 12 -9.411 1.507 0.943 1.00 0.00 C ATOM 205 OH TYR A 12 -10.024 2.479 0.186 1.00 0.00 O ATOM 0 H TYR A 12 -5.691 -2.598 1.950 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.872 -0.119 3.428 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.629 -2.471 2.849 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.964 -1.547 4.301 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.641 0.838 4.134 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.893 -1.450 0.627 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -9.719 2.537 2.786 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.967 0.257 -0.730 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.804 2.345 -0.759 1.00 0.00 H new ATOM 215 N PHE A 13 -5.419 -0.935 5.824 1.00 0.00 N ATOM 216 CA PHE A 13 -4.979 -1.433 7.122 1.00 0.00 C ATOM 217 C PHE A 13 -6.056 -1.194 8.139 1.00 0.00 C ATOM 218 O PHE A 13 -6.434 -0.053 8.408 1.00 0.00 O ATOM 219 CB PHE A 13 -3.681 -0.795 7.584 1.00 0.00 C ATOM 220 CG PHE A 13 -3.009 -1.590 8.668 1.00 0.00 C ATOM 221 CD1 PHE A 13 -2.260 -2.699 8.343 1.00 0.00 C ATOM 222 CD2 PHE A 13 -3.118 -1.230 10.005 1.00 0.00 C ATOM 223 CE1 PHE A 13 -1.622 -3.431 9.314 1.00 0.00 C ATOM 224 CE2 PHE A 13 -2.488 -1.956 10.988 1.00 0.00 C ATOM 225 CZ PHE A 13 -1.729 -3.059 10.644 1.00 0.00 C ATOM 0 H PHE A 13 -5.641 0.060 5.793 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.788 -2.501 7.015 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.004 -0.698 6.735 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.883 0.213 7.948 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.173 -2.998 7.309 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.707 -0.366 10.277 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.037 -4.297 9.041 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.586 -1.666 12.024 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.222 -3.628 11.409 1.00 0.00 H new ATOM 235 N ASN A 14 -6.548 -2.280 8.699 1.00 0.00 N ATOM 236 CA ASN A 14 -7.591 -2.194 9.683 1.00 0.00 C ATOM 237 C ASN A 14 -6.949 -2.168 11.053 1.00 0.00 C ATOM 238 O ASN A 14 -7.009 -3.147 11.778 1.00 0.00 O ATOM 239 CB ASN A 14 -8.578 -3.367 9.557 1.00 0.00 C ATOM 240 CG ASN A 14 -9.858 -3.169 10.344 1.00 0.00 C ATOM 241 OD1 ASN A 14 -10.357 -4.092 10.986 1.00 0.00 O ATOM 242 ND2 ASN A 14 -10.395 -1.969 10.294 1.00 0.00 N ATOM 0 H ASN A 14 -6.239 -3.228 8.486 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.167 -1.282 9.526 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -8.826 -3.511 8.505 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.090 -4.280 9.897 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -11.259 -1.775 10.800 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.947 -1.232 9.749 1.00 0.00 H new ATOM 249 N ARG A 15 -6.285 -1.054 11.363 1.00 0.00 N ATOM 250 CA ARG A 15 -5.555 -0.889 12.623 1.00 0.00 C ATOM 251 C ARG A 15 -6.280 -1.478 13.841 1.00 0.00 C ATOM 252 O ARG A 15 -5.613 -1.851 14.810 1.00 0.00 O ATOM 253 CB ARG A 15 -5.149 0.579 12.844 1.00 0.00 C ATOM 254 CG ARG A 15 -5.332 1.090 14.267 1.00 0.00 C ATOM 255 CD ARG A 15 -4.156 1.957 14.701 1.00 0.00 C ATOM 256 NE ARG A 15 -2.901 1.202 14.738 1.00 0.00 N ATOM 257 CZ ARG A 15 -2.591 0.303 15.679 1.00 0.00 C ATOM 258 NH1 ARG A 15 -3.433 0.048 16.677 1.00 0.00 N ATOM 259 NH2 ARG A 15 -1.430 -0.340 15.620 1.00 0.00 N ATOM 0 H ARG A 15 -6.237 -0.241 10.749 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.644 -1.479 12.523 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.102 0.697 12.563 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.732 1.207 12.171 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.255 1.666 14.333 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.435 0.245 14.948 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.053 2.798 14.015 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.358 2.374 15.688 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.220 1.373 13.999 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.325 0.540 16.730 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.187 -0.639 17.389 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.779 -0.148 14.859 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.190 -1.026 16.336 1.00 0.00 H new ATOM 273 N ILE A 16 -7.615 -1.637 13.801 1.00 0.00 N ATOM 274 CA ILE A 16 -8.303 -2.242 14.882 1.00 0.00 C ATOM 275 C ILE A 16 -7.840 -3.664 15.012 1.00 0.00 C ATOM 276 O ILE A 16 -7.437 -4.136 16.077 1.00 0.00 O ATOM 277 CB ILE A 16 -9.773 -2.249 14.610 1.00 0.00 C ATOM 278 CG1 ILE A 16 -10.359 -0.856 14.790 1.00 0.00 C ATOM 279 CG2 ILE A 16 -10.376 -3.245 15.542 1.00 0.00 C ATOM 280 CD1 ILE A 16 -9.395 0.240 15.216 1.00 0.00 C ATOM 0 H ILE A 16 -8.208 -1.347 13.023 1.00 0.00 H new ATOM 0 HA ILE A 16 -8.101 -1.683 15.796 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.989 -2.530 13.579 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -10.820 -0.557 13.849 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -11.156 -0.915 15.531 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.453 -3.287 15.382 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.942 -4.227 15.355 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.174 -2.949 16.571 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -9.934 1.183 15.309 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.950 -0.020 16.176 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.609 0.344 14.468 1.00 0.00 H new ATOM 292 N THR A 17 -7.893 -4.314 13.872 1.00 0.00 N ATOM 293 CA THR A 17 -7.485 -5.672 13.728 1.00 0.00 C ATOM 294 C THR A 17 -6.119 -5.719 13.089 1.00 0.00 C ATOM 295 O THR A 17 -5.705 -6.746 12.546 1.00 0.00 O ATOM 296 CB THR A 17 -8.547 -6.383 12.921 1.00 0.00 C ATOM 297 OG1 THR A 17 -8.417 -6.105 11.540 1.00 0.00 O ATOM 298 CG2 THR A 17 -9.905 -5.946 13.399 1.00 0.00 C ATOM 0 H THR A 17 -8.230 -3.894 13.006 1.00 0.00 H new ATOM 0 HA THR A 17 -7.391 -6.178 14.689 1.00 0.00 H new ATOM 0 HB THR A 17 -8.426 -7.457 13.061 1.00 0.00 H new ATOM 0 HG1 THR A 17 -9.105 -5.462 11.270 1.00 0.00 H new ATOM 0 HG21 THR A 17 -10.676 -6.456 12.821 1.00 0.00 H new ATOM 0 HG22 THR A 17 -10.018 -6.197 14.454 1.00 0.00 H new ATOM 0 HG23 THR A 17 -10.007 -4.869 13.269 1.00 0.00 H new ATOM 306 N GLY A 18 -5.470 -4.537 13.114 1.00 0.00 N ATOM 307 CA GLY A 18 -4.186 -4.320 12.464 1.00 0.00 C ATOM 308 C GLY A 18 -4.072 -5.126 11.187 1.00 0.00 C ATOM 309 O GLY A 18 -2.987 -5.534 10.774 1.00 0.00 O ATOM 0 H GLY A 18 -5.833 -3.711 13.590 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.064 -3.260 12.240 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.380 -4.597 13.144 1.00 0.00 H new ATOM 313 N LYS A 19 -5.236 -5.375 10.594 1.00 0.00 N ATOM 314 CA LYS A 19 -5.361 -6.150 9.385 1.00 0.00 C ATOM 315 C LYS A 19 -4.868 -5.429 8.163 1.00 0.00 C ATOM 316 O LYS A 19 -4.738 -4.209 8.145 1.00 0.00 O ATOM 317 CB LYS A 19 -6.801 -6.480 9.144 1.00 0.00 C ATOM 318 CG LYS A 19 -7.182 -7.836 9.633 1.00 0.00 C ATOM 319 CD LYS A 19 -6.470 -8.945 8.869 1.00 0.00 C ATOM 320 CE LYS A 19 -7.366 -10.161 8.684 1.00 0.00 C ATOM 321 NZ LYS A 19 -7.486 -10.963 9.934 1.00 0.00 N ATOM 0 H LYS A 19 -6.127 -5.034 10.954 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.750 -7.040 9.537 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.425 -5.734 9.636 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.008 -6.414 8.076 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.945 -7.918 10.694 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.260 -7.965 9.537 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.155 -8.572 7.894 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.567 -9.236 9.406 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.357 -9.836 8.366 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.965 -10.789 7.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.105 -11.781 9.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.544 -11.296 10.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.893 -10.373 10.688 1.00 0.00 H new ATOM 335 N ARG A 20 -4.653 -6.209 7.126 1.00 0.00 N ATOM 336 CA ARG A 20 -4.241 -5.686 5.851 1.00 0.00 C ATOM 337 C ARG A 20 -4.841 -6.458 4.708 1.00 0.00 C ATOM 338 O ARG A 20 -4.878 -7.691 4.704 1.00 0.00 O ATOM 339 CB ARG A 20 -2.741 -5.668 5.708 1.00 0.00 C ATOM 340 CG ARG A 20 -2.107 -7.036 5.470 1.00 0.00 C ATOM 341 CD ARG A 20 -2.110 -7.886 6.733 1.00 0.00 C ATOM 342 NE ARG A 20 -0.769 -8.039 7.299 1.00 0.00 N ATOM 343 CZ ARG A 20 -0.502 -8.064 8.609 1.00 0.00 C ATOM 344 NH1 ARG A 20 -1.481 -7.948 9.505 1.00 0.00 N ATOM 345 NH2 ARG A 20 0.752 -8.208 9.025 1.00 0.00 N ATOM 0 H ARG A 20 -4.760 -7.223 7.148 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.609 -4.661 5.814 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.476 -5.011 4.880 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.309 -5.234 6.610 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.649 -7.556 4.680 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.083 -6.906 5.121 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.766 -7.430 7.475 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.521 -8.870 6.506 1.00 0.00 H new ATOM 0 HE ARG A 20 0.014 -8.133 6.651 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.446 -7.839 9.194 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.265 -7.968 10.502 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.507 -8.299 8.346 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.959 -8.227 10.024 1.00 0.00 H new ATOM 359 N GLN A 21 -5.301 -5.706 3.737 1.00 0.00 N ATOM 360 CA GLN A 21 -5.898 -6.266 2.556 1.00 0.00 C ATOM 361 C GLN A 21 -5.706 -5.309 1.400 1.00 0.00 C ATOM 362 O GLN A 21 -5.777 -4.101 1.591 1.00 0.00 O ATOM 363 CB GLN A 21 -7.378 -6.499 2.767 1.00 0.00 C ATOM 364 CG GLN A 21 -7.889 -5.993 4.085 1.00 0.00 C ATOM 365 CD GLN A 21 -9.301 -6.423 4.381 1.00 0.00 C ATOM 366 OE1 GLN A 21 -10.250 -5.856 3.666 1.00 0.00 O flip ATOM 367 NE2 GLN A 21 -9.537 -7.264 5.249 1.00 0.00 N flip ATOM 0 H GLN A 21 -5.270 -4.687 3.747 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.419 -7.221 2.339 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.931 -6.014 1.963 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.582 -7.567 2.695 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.234 -6.348 4.881 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -7.839 -4.904 4.092 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -8.771 -7.678 5.780 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -10.499 -7.547 5.437 1.00 0.00 H new ATOM 376 N PHE A 22 -5.519 -5.822 0.197 1.00 0.00 N ATOM 377 CA PHE A 22 -5.384 -4.941 -0.968 1.00 0.00 C ATOM 378 C PHE A 22 -6.786 -4.544 -1.452 1.00 0.00 C ATOM 379 O PHE A 22 -7.073 -4.526 -2.652 1.00 0.00 O ATOM 380 CB PHE A 22 -4.625 -5.635 -2.095 1.00 0.00 C ATOM 381 CG PHE A 22 -3.128 -5.499 -2.002 1.00 0.00 C ATOM 382 CD1 PHE A 22 -2.483 -5.546 -0.777 1.00 0.00 C ATOM 383 CD2 PHE A 22 -2.363 -5.326 -3.144 1.00 0.00 C ATOM 384 CE1 PHE A 22 -1.117 -5.424 -0.695 1.00 0.00 C ATOM 385 CE2 PHE A 22 -0.998 -5.202 -3.065 1.00 0.00 C ATOM 386 CZ PHE A 22 -0.378 -5.251 -1.840 1.00 0.00 C ATOM 0 H PHE A 22 -5.457 -6.820 -0.006 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.819 -4.055 -0.679 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.884 -6.694 -2.095 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.958 -5.226 -3.049 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.061 -5.680 0.125 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.847 -5.288 -4.109 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.626 -5.464 0.266 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.413 -5.066 -3.963 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.696 -5.153 -1.777 1.00 0.00 H new ATOM 396 N GLU A 23 -7.665 -4.295 -0.484 1.00 0.00 N ATOM 397 CA GLU A 23 -9.056 -3.975 -0.723 1.00 0.00 C ATOM 398 C GLU A 23 -9.589 -2.951 0.210 1.00 0.00 C ATOM 399 O GLU A 23 -9.220 -2.918 1.379 1.00 0.00 O ATOM 400 CB GLU A 23 -9.889 -5.221 -0.467 1.00 0.00 C ATOM 401 CG GLU A 23 -11.052 -4.985 0.499 1.00 0.00 C ATOM 402 CD GLU A 23 -11.859 -6.238 0.785 1.00 0.00 C ATOM 403 OE1 GLU A 23 -11.261 -7.247 1.217 1.00 0.00 O ATOM 404 OE2 GLU A 23 -13.090 -6.209 0.579 1.00 0.00 O ATOM 0 H GLU A 23 -7.418 -4.312 0.505 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.114 -3.602 -1.746 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.282 -5.588 -1.415 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.245 -6.003 -0.065 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.662 -4.591 1.437 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.712 -4.223 0.083 1.00 0.00 H new ATOM 411 N ARG A 24 -10.588 -2.246 -0.294 1.00 0.00 N ATOM 412 CA ARG A 24 -11.338 -1.328 0.497 1.00 0.00 C ATOM 413 C ARG A 24 -12.413 -2.154 1.173 1.00 0.00 C ATOM 414 O ARG A 24 -13.367 -2.620 0.547 1.00 0.00 O ATOM 415 CB ARG A 24 -11.895 -0.210 -0.338 1.00 0.00 C ATOM 416 CG ARG A 24 -12.759 0.693 0.476 1.00 0.00 C ATOM 417 CD ARG A 24 -13.672 1.525 -0.397 1.00 0.00 C ATOM 418 NE ARG A 24 -13.625 2.943 -0.056 1.00 0.00 N ATOM 419 CZ ARG A 24 -12.811 3.834 -0.631 1.00 0.00 C ATOM 420 NH1 ARG A 24 -11.960 3.461 -1.583 1.00 0.00 N ATOM 421 NH2 ARG A 24 -12.852 5.107 -0.250 1.00 0.00 N ATOM 0 H ARG A 24 -10.890 -2.305 -1.266 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.717 -0.829 1.241 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.077 0.362 -0.776 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.473 -0.623 -1.164 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.357 0.099 1.167 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.133 1.350 1.079 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.389 1.395 -1.442 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.695 1.163 -0.297 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.257 3.278 0.671 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.924 2.486 -1.881 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.344 4.150 -2.015 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.503 5.401 0.478 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.233 5.790 -0.686 1.00 0.00 H new ATOM 435 N PRO A 25 -12.209 -2.384 2.464 1.00 0.00 N ATOM 436 CA PRO A 25 -13.081 -3.211 3.303 1.00 0.00 C ATOM 437 C PRO A 25 -14.443 -2.632 3.514 1.00 0.00 C ATOM 438 O PRO A 25 -14.647 -1.417 3.460 1.00 0.00 O ATOM 439 CB PRO A 25 -12.343 -3.305 4.608 1.00 0.00 C ATOM 440 CG PRO A 25 -10.961 -2.860 4.311 1.00 0.00 C ATOM 441 CD PRO A 25 -11.073 -1.861 3.217 1.00 0.00 C ATOM 0 HA PRO A 25 -13.271 -4.174 2.829 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -12.805 -2.673 5.367 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.353 -4.325 4.993 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.496 -2.421 5.193 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.338 -3.701 4.008 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.259 -0.856 3.596 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.167 -1.811 2.612 1.00 0.00 H new ATOM 449 N SER A 26 -15.375 -3.529 3.756 1.00 0.00 N ATOM 450 CA SER A 26 -16.723 -3.154 3.978 1.00 0.00 C ATOM 451 C SER A 26 -16.920 -2.559 5.328 1.00 0.00 C ATOM 452 O SER A 26 -16.317 -2.938 6.333 1.00 0.00 O ATOM 453 CB SER A 26 -17.679 -4.279 3.793 1.00 0.00 C ATOM 454 OG SER A 26 -17.639 -4.792 2.473 1.00 0.00 O ATOM 0 H SER A 26 -15.203 -4.533 3.801 1.00 0.00 H new ATOM 0 HA SER A 26 -16.937 -2.401 3.219 1.00 0.00 H new ATOM 0 HB2 SER A 26 -17.444 -5.075 4.500 1.00 0.00 H new ATOM 0 HB3 SER A 26 -18.689 -3.939 4.020 1.00 0.00 H new ATOM 0 HG SER A 26 -18.278 -5.530 2.389 1.00 0.00 H new ATOM 460 N ASP A 27 -17.786 -1.607 5.274 1.00 0.00 N ATOM 461 CA ASP A 27 -18.199 -0.804 6.385 1.00 0.00 C ATOM 462 C ASP A 27 -18.584 -1.635 7.614 1.00 0.00 C ATOM 463 O ASP A 27 -19.207 -2.706 7.441 1.00 0.00 O ATOM 464 CB ASP A 27 -19.330 0.077 5.905 1.00 0.00 C ATOM 465 CG ASP A 27 -20.658 -0.176 6.601 1.00 0.00 C ATOM 466 OD1 ASP A 27 -20.910 0.457 7.648 1.00 0.00 O ATOM 467 OD2 ASP A 27 -21.443 -1.008 6.098 1.00 0.00 O ATOM 468 OXT ASP A 27 -18.259 -1.204 8.740 1.00 0.00 O ATOM 0 H ASP A 27 -18.255 -1.349 4.406 1.00 0.00 H new ATOM 0 HA ASP A 27 -17.364 -0.193 6.728 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -19.050 1.120 6.051 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -19.461 -0.071 4.833 1.00 0.00 H new ATOM 474 N LYS B 1 -17.730 5.876 3.895 1.00 0.00 N ATOM 475 CA LYS B 1 -16.260 5.860 4.156 1.00 0.00 C ATOM 476 C LYS B 1 -15.831 4.538 4.795 1.00 0.00 C ATOM 477 O LYS B 1 -16.672 3.729 5.196 1.00 0.00 O ATOM 478 CB LYS B 1 -15.894 7.029 5.098 1.00 0.00 C ATOM 479 CG LYS B 1 -15.914 8.426 4.470 1.00 0.00 C ATOM 480 CD LYS B 1 -17.269 8.769 3.865 1.00 0.00 C ATOM 481 CE LYS B 1 -17.602 10.238 4.039 1.00 0.00 C ATOM 482 NZ LYS B 1 -17.787 10.607 5.471 1.00 0.00 N ATOM 0 H1 LYS B 1 -17.920 6.387 3.009 1.00 0.00 H new ATOM 0 H2 LYS B 1 -18.079 4.900 3.813 1.00 0.00 H new ATOM 0 H3 LYS B 1 -18.217 6.353 4.681 1.00 0.00 H new ATOM 0 HA LYS B 1 -15.739 5.968 3.205 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -16.585 7.021 5.941 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -14.898 6.847 5.501 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -15.659 9.166 5.228 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -15.148 8.485 3.697 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -17.268 8.519 2.804 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -18.042 8.162 4.335 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -16.804 10.843 3.610 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -18.511 10.471 3.485 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -18.400 11.445 5.537 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -18.228 9.814 5.980 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -16.862 10.820 5.897 1.00 0.00 H new ATOM 498 N LEU B 2 -14.515 4.327 4.886 1.00 0.00 N ATOM 499 CA LEU B 2 -13.956 3.119 5.470 1.00 0.00 C ATOM 500 C LEU B 2 -14.502 2.793 6.850 1.00 0.00 C ATOM 501 O LEU B 2 -14.826 3.676 7.647 1.00 0.00 O ATOM 502 CB LEU B 2 -12.474 3.288 5.643 1.00 0.00 C ATOM 503 CG LEU B 2 -11.614 3.089 4.416 1.00 0.00 C ATOM 504 CD1 LEU B 2 -10.192 3.366 4.805 1.00 0.00 C ATOM 505 CD2 LEU B 2 -11.740 1.682 3.877 1.00 0.00 C ATOM 0 H LEU B 2 -13.814 4.991 4.556 1.00 0.00 H new ATOM 0 HA LEU B 2 -14.224 2.315 4.784 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -12.290 4.291 6.027 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -12.140 2.587 6.408 1.00 0.00 H new ATOM 0 HG LEU B 2 -11.940 3.767 3.627 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -9.545 3.230 3.939 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -10.106 4.391 5.165 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -9.890 2.678 5.595 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -11.109 1.572 2.995 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -11.424 0.970 4.640 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -12.778 1.487 3.607 1.00 0.00 H new ATOM 517 N PRO B 3 -14.509 1.493 7.160 1.00 0.00 N ATOM 518 CA PRO B 3 -14.899 0.963 8.463 1.00 0.00 C ATOM 519 C PRO B 3 -13.873 1.340 9.497 1.00 0.00 C ATOM 520 O PRO B 3 -12.727 1.650 9.167 1.00 0.00 O ATOM 521 CB PRO B 3 -14.902 -0.543 8.282 1.00 0.00 C ATOM 522 CG PRO B 3 -14.814 -0.734 6.812 1.00 0.00 C ATOM 523 CD PRO B 3 -14.057 0.431 6.278 1.00 0.00 C ATOM 0 HA PRO B 3 -15.863 1.349 8.794 1.00 0.00 H new ATOM 0 HB2 PRO B 3 -14.060 -1.007 8.795 1.00 0.00 H new ATOM 0 HB3 PRO B 3 -15.809 -0.991 8.688 1.00 0.00 H new ATOM 0 HG2 PRO B 3 -14.307 -1.669 6.572 1.00 0.00 H new ATOM 0 HG3 PRO B 3 -15.808 -0.787 6.368 1.00 0.00 H new ATOM 0 HD2 PRO B 3 -12.979 0.281 6.334 1.00 0.00 H new ATOM 0 HD3 PRO B 3 -14.297 0.634 5.234 1.00 0.00 H new ATOM 531 N PRO B 4 -14.261 1.327 10.757 1.00 0.00 N ATOM 532 CA PRO B 4 -13.389 1.668 11.855 1.00 0.00 C ATOM 533 C PRO B 4 -12.064 0.977 11.817 1.00 0.00 C ATOM 534 O PRO B 4 -11.948 -0.191 11.449 1.00 0.00 O ATOM 535 CB PRO B 4 -14.204 1.271 13.025 1.00 0.00 C ATOM 536 CG PRO B 4 -15.547 1.594 12.572 1.00 0.00 C ATOM 537 CD PRO B 4 -15.591 0.991 11.253 1.00 0.00 C ATOM 0 HA PRO B 4 -13.097 2.718 11.850 1.00 0.00 H new ATOM 0 HB2 PRO B 4 -14.095 0.212 13.260 1.00 0.00 H new ATOM 0 HB3 PRO B 4 -13.930 1.826 13.922 1.00 0.00 H new ATOM 0 HG2 PRO B 4 -16.308 1.179 13.233 1.00 0.00 H new ATOM 0 HG3 PRO B 4 -15.713 2.671 12.531 1.00 0.00 H new ATOM 0 HD2 PRO B 4 -15.757 -0.085 11.296 1.00 0.00 H new ATOM 0 HD3 PRO B 4 -16.382 1.411 10.632 1.00 0.00 H new ATOM 545 N GLY B 5 -11.069 1.740 12.206 1.00 0.00 N ATOM 546 CA GLY B 5 -9.721 1.258 12.228 1.00 0.00 C ATOM 547 C GLY B 5 -9.079 1.099 10.846 1.00 0.00 C ATOM 548 O GLY B 5 -7.864 0.932 10.762 1.00 0.00 O ATOM 0 H GLY B 5 -11.177 2.707 12.513 1.00 0.00 H new ATOM 0 HA2 GLY B 5 -9.114 1.943 12.820 1.00 0.00 H new ATOM 0 HA3 GLY B 5 -9.702 0.294 12.736 1.00 0.00 H new ATOM 552 N TRP B 6 -9.871 1.138 9.759 1.00 0.00 N ATOM 553 CA TRP B 6 -9.322 0.976 8.416 1.00 0.00 C ATOM 554 C TRP B 6 -8.762 2.275 7.873 1.00 0.00 C ATOM 555 O TRP B 6 -9.316 3.352 8.100 1.00 0.00 O ATOM 556 CB TRP B 6 -10.394 0.512 7.437 1.00 0.00 C ATOM 557 CG TRP B 6 -10.612 -0.944 7.343 1.00 0.00 C ATOM 558 CD1 TRP B 6 -11.779 -1.547 7.552 1.00 0.00 C ATOM 559 CD2 TRP B 6 -9.708 -1.954 6.965 1.00 0.00 C ATOM 560 NE1 TRP B 6 -11.669 -2.893 7.423 1.00 0.00 N ATOM 561 CE2 TRP B 6 -10.398 -3.179 7.038 1.00 0.00 C ATOM 562 CE3 TRP B 6 -8.387 -1.960 6.587 1.00 0.00 C ATOM 563 CZ2 TRP B 6 -9.780 -4.387 6.735 1.00 0.00 C ATOM 564 CZ3 TRP B 6 -7.785 -3.149 6.285 1.00 0.00 C ATOM 565 CH2 TRP B 6 -8.462 -4.335 6.358 1.00 0.00 C ATOM 0 H TRP B 6 -10.881 1.279 9.791 1.00 0.00 H new ATOM 0 HA TRP B 6 -8.529 0.234 8.506 1.00 0.00 H new ATOM 0 HB2 TRP B 6 -11.337 0.981 7.716 1.00 0.00 H new ATOM 0 HB3 TRP B 6 -10.135 0.883 6.445 1.00 0.00 H new ATOM 0 HD1 TRP B 6 -12.697 -1.031 7.793 1.00 0.00 H new ATOM 0 HE1 TRP B 6 -12.412 -3.573 7.587 1.00 0.00 H new ATOM 0 HE3 TRP B 6 -7.831 -1.036 6.529 1.00 0.00 H new ATOM 0 HZ2 TRP B 6 -10.314 -5.324 6.794 1.00 0.00 H new ATOM 0 HZ3 TRP B 6 -6.749 -3.152 5.981 1.00 0.00 H new ATOM 0 HH2 TRP B 6 -7.947 -5.252 6.113 1.00 0.00 H new ATOM 576 N GLU B 7 -7.699 2.145 7.102 1.00 0.00 N ATOM 577 CA GLU B 7 -7.076 3.283 6.446 1.00 0.00 C ATOM 578 C GLU B 7 -6.395 2.812 5.172 1.00 0.00 C ATOM 579 O GLU B 7 -5.559 1.907 5.205 1.00 0.00 O ATOM 580 CB GLU B 7 -6.067 3.990 7.362 1.00 0.00 C ATOM 581 CG GLU B 7 -6.706 4.817 8.470 1.00 0.00 C ATOM 582 CD GLU B 7 -7.505 5.997 7.942 1.00 0.00 C ATOM 583 OE1 GLU B 7 -6.948 6.789 7.151 1.00 0.00 O ATOM 584 OE2 GLU B 7 -8.687 6.132 8.322 1.00 0.00 O ATOM 0 H GLU B 7 -7.243 1.252 6.912 1.00 0.00 H new ATOM 0 HA GLU B 7 -7.853 4.009 6.206 1.00 0.00 H new ATOM 0 HB2 GLU B 7 -5.415 3.242 7.812 1.00 0.00 H new ATOM 0 HB3 GLU B 7 -5.436 4.640 6.756 1.00 0.00 H new ATOM 0 HG2 GLU B 7 -7.360 4.178 9.062 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -5.927 5.183 9.139 1.00 0.00 H new ATOM 591 N LYS B 8 -6.764 3.417 4.048 1.00 0.00 N ATOM 592 CA LYS B 8 -6.189 3.035 2.771 1.00 0.00 C ATOM 593 C LYS B 8 -4.754 3.557 2.674 1.00 0.00 C ATOM 594 O LYS B 8 -4.524 4.769 2.661 1.00 0.00 O ATOM 595 CB LYS B 8 -7.026 3.593 1.591 1.00 0.00 C ATOM 596 CG LYS B 8 -6.691 2.941 0.250 1.00 0.00 C ATOM 597 CD LYS B 8 -7.016 3.863 -0.915 1.00 0.00 C ATOM 598 CE LYS B 8 -5.837 4.761 -1.260 1.00 0.00 C ATOM 599 NZ LYS B 8 -5.993 5.397 -2.599 1.00 0.00 N ATOM 0 H LYS B 8 -7.453 4.167 3.999 1.00 0.00 H new ATOM 0 HA LYS B 8 -6.191 1.947 2.709 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -8.085 3.446 1.804 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -6.863 4.668 1.515 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -5.633 2.681 0.225 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -7.250 2.011 0.147 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -7.289 3.268 -1.786 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -7.881 4.477 -0.665 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -5.737 5.536 -0.500 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -4.918 4.176 -1.241 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -5.169 6.000 -2.795 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -6.063 4.659 -3.328 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -6.856 5.977 -2.610 1.00 0.00 H new ATOM 613 N ARG B 9 -3.801 2.637 2.612 1.00 0.00 N ATOM 614 CA ARG B 9 -2.383 2.990 2.521 1.00 0.00 C ATOM 615 C ARG B 9 -1.752 2.347 1.291 1.00 0.00 C ATOM 616 O ARG B 9 -2.130 1.241 0.907 1.00 0.00 O ATOM 617 CB ARG B 9 -1.647 2.537 3.786 1.00 0.00 C ATOM 618 CG ARG B 9 -0.208 3.026 3.868 1.00 0.00 C ATOM 619 CD ARG B 9 0.390 2.769 5.243 1.00 0.00 C ATOM 620 NE ARG B 9 -0.366 3.366 6.294 1.00 0.00 N ATOM 621 CZ ARG B 9 -0.174 4.590 6.733 1.00 0.00 C ATOM 622 NH1 ARG B 9 0.593 5.462 6.083 1.00 0.00 N ATOM 623 NH2 ARG B 9 -0.772 4.917 7.832 1.00 0.00 N ATOM 0 H ARG B 9 -3.982 1.633 2.623 1.00 0.00 H new ATOM 0 HA ARG B 9 -2.299 4.073 2.429 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -2.192 2.894 4.660 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -1.654 1.448 3.829 1.00 0.00 H new ATOM 0 HG2 ARG B 9 0.392 2.524 3.109 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -0.172 4.093 3.648 1.00 0.00 H new ATOM 0 HD2 ARG B 9 0.453 1.694 5.412 1.00 0.00 H new ATOM 0 HD3 ARG B 9 1.409 3.156 5.269 1.00 0.00 H new ATOM 0 HE ARG B 9 -1.100 2.810 6.732 1.00 0.00 H new ATOM 0 HH11 ARG B 9 1.054 5.188 5.215 1.00 0.00 H new ATOM 0 HH12 ARG B 9 0.720 6.404 6.453 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -1.359 4.237 8.315 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -0.656 5.855 8.216 1.00 0.00 H new ATOM 637 N CYS B 10 -0.796 3.038 0.664 1.00 0.00 N ATOM 638 CA CYS B 10 -0.147 2.496 -0.529 1.00 0.00 C ATOM 639 C CYS B 10 1.329 2.858 -0.621 1.00 0.00 C ATOM 640 O CYS B 10 1.682 3.993 -0.948 1.00 0.00 O ATOM 641 CB CYS B 10 -0.870 2.975 -1.797 1.00 0.00 C ATOM 642 SG CYS B 10 -0.134 2.384 -3.353 1.00 0.00 S ATOM 0 H CYS B 10 -0.460 3.956 0.956 1.00 0.00 H new ATOM 0 HA CYS B 10 -0.212 1.411 -0.447 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -1.909 2.648 -1.754 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -0.879 4.065 -1.805 1.00 0.00 H new ATOM 0 HG CYS B 10 -0.838 1.395 -3.818 1.00 0.00 H new ATOM 647 N PHE B 11 2.188 1.864 -0.383 1.00 0.00 N ATOM 648 CA PHE B 11 3.625 2.060 -0.494 1.00 0.00 C ATOM 649 C PHE B 11 4.146 1.303 -1.715 1.00 0.00 C ATOM 650 O PHE B 11 3.857 0.118 -1.894 1.00 0.00 O ATOM 651 CB PHE B 11 4.383 1.604 0.775 1.00 0.00 C ATOM 652 CG PHE B 11 4.470 0.114 0.955 1.00 0.00 C ATOM 653 CD1 PHE B 11 5.378 -0.633 0.206 1.00 0.00 C ATOM 654 CD2 PHE B 11 3.664 -0.543 1.880 1.00 0.00 C ATOM 655 CE1 PHE B 11 5.478 -2.008 0.375 1.00 0.00 C ATOM 656 CE2 PHE B 11 3.758 -1.920 2.051 1.00 0.00 C ATOM 657 CZ PHE B 11 4.665 -2.652 1.298 1.00 0.00 C ATOM 0 H PHE B 11 1.909 0.921 -0.113 1.00 0.00 H new ATOM 0 HA PHE B 11 3.806 3.129 -0.607 1.00 0.00 H new ATOM 0 HB2 PHE B 11 5.393 2.012 0.744 1.00 0.00 H new ATOM 0 HB3 PHE B 11 3.892 2.034 1.648 1.00 0.00 H new ATOM 0 HD1 PHE B 11 6.011 -0.137 -0.514 1.00 0.00 H new ATOM 0 HD2 PHE B 11 2.958 0.022 2.471 1.00 0.00 H new ATOM 0 HE1 PHE B 11 6.187 -2.575 -0.210 1.00 0.00 H new ATOM 0 HE2 PHE B 11 3.125 -2.419 2.770 1.00 0.00 H new ATOM 0 HZ PHE B 11 4.738 -3.721 1.430 1.00 0.00 H new ATOM 667 N TYR B 12 4.935 1.979 -2.534 1.00 0.00 N ATOM 668 CA TYR B 12 5.533 1.360 -3.704 1.00 0.00 C ATOM 669 C TYR B 12 6.643 0.446 -3.228 1.00 0.00 C ATOM 670 O TYR B 12 7.348 0.792 -2.282 1.00 0.00 O ATOM 671 CB TYR B 12 6.113 2.417 -4.648 1.00 0.00 C ATOM 672 CG TYR B 12 5.140 2.803 -5.741 1.00 0.00 C ATOM 673 CD1 TYR B 12 5.074 2.072 -6.910 1.00 0.00 C ATOM 674 CD2 TYR B 12 4.307 3.918 -5.630 1.00 0.00 C ATOM 675 CE1 TYR B 12 4.239 2.419 -7.934 1.00 0.00 C ATOM 676 CE2 TYR B 12 3.451 4.279 -6.644 1.00 0.00 C ATOM 677 CZ TYR B 12 3.417 3.527 -7.811 1.00 0.00 C ATOM 678 OH TYR B 12 2.577 3.878 -8.843 1.00 0.00 O ATOM 0 H TYR B 12 5.177 2.962 -2.408 1.00 0.00 H new ATOM 0 HA TYR B 12 4.773 0.803 -4.251 1.00 0.00 H new ATOM 0 HB2 TYR B 12 6.384 3.304 -4.075 1.00 0.00 H new ATOM 0 HB3 TYR B 12 7.030 2.036 -5.098 1.00 0.00 H new ATOM 0 HD1 TYR B 12 5.701 1.200 -7.018 1.00 0.00 H new ATOM 0 HD2 TYR B 12 4.336 4.510 -4.727 1.00 0.00 H new ATOM 0 HE1 TYR B 12 4.220 1.830 -8.839 1.00 0.00 H new ATOM 0 HE2 TYR B 12 2.810 5.141 -6.534 1.00 0.00 H new ATOM 0 HH TYR B 12 2.503 3.131 -9.473 1.00 0.00 H new ATOM 688 N PHE B 13 6.816 -0.703 -3.860 1.00 0.00 N ATOM 689 CA PHE B 13 7.888 -1.607 -3.452 1.00 0.00 C ATOM 690 C PHE B 13 8.764 -1.940 -4.628 1.00 0.00 C ATOM 691 O PHE B 13 8.316 -2.548 -5.601 1.00 0.00 O ATOM 692 CB PHE B 13 7.361 -2.896 -2.841 1.00 0.00 C ATOM 693 CG PHE B 13 8.413 -3.615 -2.041 1.00 0.00 C ATOM 694 CD1 PHE B 13 8.687 -3.213 -0.745 1.00 0.00 C ATOM 695 CD2 PHE B 13 9.127 -4.691 -2.573 1.00 0.00 C ATOM 696 CE1 PHE B 13 9.637 -3.866 0.017 1.00 0.00 C ATOM 697 CE2 PHE B 13 10.083 -5.352 -1.822 1.00 0.00 C ATOM 698 CZ PHE B 13 10.337 -4.944 -0.518 1.00 0.00 C ATOM 0 H PHE B 13 6.245 -1.030 -4.640 1.00 0.00 H new ATOM 0 HA PHE B 13 8.465 -1.086 -2.688 1.00 0.00 H new ATOM 0 HB2 PHE B 13 6.509 -2.671 -2.199 1.00 0.00 H new ATOM 0 HB3 PHE B 13 6.999 -3.551 -3.634 1.00 0.00 H new ATOM 0 HD1 PHE B 13 8.150 -2.376 -0.323 1.00 0.00 H new ATOM 0 HD2 PHE B 13 8.930 -5.012 -3.585 1.00 0.00 H new ATOM 0 HE1 PHE B 13 9.836 -3.540 1.027 1.00 0.00 H new ATOM 0 HE2 PHE B 13 10.629 -6.181 -2.247 1.00 0.00 H new ATOM 0 HZ PHE B 13 11.074 -5.461 0.078 1.00 0.00 H new ATOM 708 N ASN B 14 10.024 -1.564 -4.517 1.00 0.00 N ATOM 709 CA ASN B 14 10.973 -1.849 -5.565 1.00 0.00 C ATOM 710 C ASN B 14 11.651 -3.157 -5.228 1.00 0.00 C ATOM 711 O ASN B 14 12.749 -3.156 -4.700 1.00 0.00 O ATOM 712 CB ASN B 14 12.019 -0.733 -5.744 1.00 0.00 C ATOM 713 CG ASN B 14 13.037 -1.054 -6.823 1.00 0.00 C ATOM 714 OD1 ASN B 14 13.932 -1.862 -6.622 1.00 0.00 O ATOM 715 ND2 ASN B 14 12.907 -0.418 -7.971 1.00 0.00 N ATOM 0 H ASN B 14 10.408 -1.064 -3.715 1.00 0.00 H new ATOM 0 HA ASN B 14 10.439 -1.914 -6.513 1.00 0.00 H new ATOM 0 HB2 ASN B 14 11.512 0.199 -5.994 1.00 0.00 H new ATOM 0 HB3 ASN B 14 12.536 -0.570 -4.799 1.00 0.00 H new ATOM 0 HD21 ASN B 14 13.567 -0.594 -8.729 1.00 0.00 H new ATOM 0 HD22 ASN B 14 12.147 0.249 -8.101 1.00 0.00 H new ATOM 722 N ARG B 15 10.961 -4.265 -5.474 1.00 0.00 N ATOM 723 CA ARG B 15 11.478 -5.589 -5.130 1.00 0.00 C ATOM 724 C ARG B 15 12.949 -5.798 -5.519 1.00 0.00 C ATOM 725 O ARG B 15 13.611 -6.642 -4.909 1.00 0.00 O ATOM 726 CB ARG B 15 10.576 -6.709 -5.674 1.00 0.00 C ATOM 727 CG ARG B 15 11.328 -7.895 -6.261 1.00 0.00 C ATOM 728 CD ARG B 15 10.401 -9.078 -6.534 1.00 0.00 C ATOM 729 NE ARG B 15 9.403 -8.781 -7.564 1.00 0.00 N ATOM 730 CZ ARG B 15 8.178 -8.306 -7.314 1.00 0.00 C ATOM 731 NH1 ARG B 15 7.776 -8.082 -6.064 1.00 0.00 N ATOM 732 NH2 ARG B 15 7.347 -8.061 -8.322 1.00 0.00 N ATOM 0 H ARG B 15 10.040 -4.275 -5.911 1.00 0.00 H new ATOM 0 HA ARG B 15 11.455 -5.642 -4.042 1.00 0.00 H new ATOM 0 HB2 ARG B 15 9.934 -7.065 -4.868 1.00 0.00 H new ATOM 0 HB3 ARG B 15 9.924 -6.293 -6.441 1.00 0.00 H new ATOM 0 HG2 ARG B 15 11.815 -7.593 -7.189 1.00 0.00 H new ATOM 0 HG3 ARG B 15 12.116 -8.202 -5.573 1.00 0.00 H new ATOM 0 HD2 ARG B 15 10.995 -9.937 -6.845 1.00 0.00 H new ATOM 0 HD3 ARG B 15 9.894 -9.359 -5.611 1.00 0.00 H new ATOM 0 HE ARG B 15 9.659 -8.948 -8.537 1.00 0.00 H new ATOM 0 HH11 ARG B 15 8.405 -8.273 -5.284 1.00 0.00 H new ATOM 0 HH12 ARG B 15 6.839 -7.720 -5.887 1.00 0.00 H new ATOM 0 HH21 ARG B 15 7.644 -8.235 -9.282 1.00 0.00 H new ATOM 0 HH22 ARG B 15 6.412 -7.699 -8.136 1.00 0.00 H new ATOM 746 N ILE B 16 13.502 -5.024 -6.471 1.00 0.00 N ATOM 747 CA ILE B 16 14.872 -5.159 -6.803 1.00 0.00 C ATOM 748 C ILE B 16 15.703 -4.734 -5.624 1.00 0.00 C ATOM 749 O ILE B 16 16.599 -5.439 -5.156 1.00 0.00 O ATOM 750 CB ILE B 16 15.213 -4.271 -7.958 1.00 0.00 C ATOM 751 CG1 ILE B 16 14.633 -4.807 -9.260 1.00 0.00 C ATOM 752 CG2 ILE B 16 16.701 -4.176 -7.997 1.00 0.00 C ATOM 753 CD1 ILE B 16 13.716 -6.014 -9.164 1.00 0.00 C ATOM 0 H ILE B 16 12.999 -4.313 -7.002 1.00 0.00 H new ATOM 0 HA ILE B 16 15.072 -6.198 -7.067 1.00 0.00 H new ATOM 0 HB ILE B 16 14.776 -3.280 -7.835 1.00 0.00 H new ATOM 0 HG12 ILE B 16 14.081 -4.000 -9.742 1.00 0.00 H new ATOM 0 HG13 ILE B 16 15.462 -5.064 -9.919 1.00 0.00 H new ATOM 0 HG21 ILE B 16 17.003 -3.536 -8.826 1.00 0.00 H new ATOM 0 HG22 ILE B 16 17.063 -3.752 -7.061 1.00 0.00 H new ATOM 0 HG23 ILE B 16 17.126 -5.171 -8.133 1.00 0.00 H new ATOM 0 HD11 ILE B 16 13.374 -6.291 -10.161 1.00 0.00 H new ATOM 0 HD12 ILE B 16 14.259 -6.849 -8.721 1.00 0.00 H new ATOM 0 HD13 ILE B 16 12.856 -5.769 -8.541 1.00 0.00 H new ATOM 765 N THR B 17 15.354 -3.554 -5.159 1.00 0.00 N ATOM 766 CA THR B 17 15.981 -2.934 -4.037 1.00 0.00 C ATOM 767 C THR B 17 15.112 -3.092 -2.819 1.00 0.00 C ATOM 768 O THR B 17 15.254 -2.360 -1.836 1.00 0.00 O ATOM 769 CB THR B 17 16.237 -1.489 -4.402 1.00 0.00 C ATOM 770 OG1 THR B 17 15.048 -0.719 -4.344 1.00 0.00 O ATOM 771 CG2 THR B 17 16.806 -1.430 -5.792 1.00 0.00 C ATOM 0 H THR B 17 14.606 -2.994 -5.569 1.00 0.00 H new ATOM 0 HA THR B 17 16.934 -3.402 -3.792 1.00 0.00 H new ATOM 0 HB THR B 17 16.942 -1.071 -3.683 1.00 0.00 H new ATOM 0 HG1 THR B 17 15.162 0.099 -4.872 1.00 0.00 H new ATOM 0 HG21 THR B 17 16.994 -0.391 -6.064 1.00 0.00 H new ATOM 0 HG22 THR B 17 17.741 -1.989 -5.826 1.00 0.00 H new ATOM 0 HG23 THR B 17 16.096 -1.867 -6.495 1.00 0.00 H new ATOM 779 N GLY B 18 14.156 -4.029 -2.958 1.00 0.00 N ATOM 780 CA GLY B 18 13.134 -4.275 -1.953 1.00 0.00 C ATOM 781 C GLY B 18 12.740 -2.998 -1.244 1.00 0.00 C ATOM 782 O GLY B 18 12.353 -3.003 -0.076 1.00 0.00 O ATOM 0 H GLY B 18 14.080 -4.633 -3.777 1.00 0.00 H new ATOM 0 HA2 GLY B 18 12.256 -4.717 -2.425 1.00 0.00 H new ATOM 0 HA3 GLY B 18 13.503 -4.998 -1.226 1.00 0.00 H new ATOM 786 N LYS B 19 12.886 -1.893 -1.975 1.00 0.00 N ATOM 787 CA LYS B 19 12.594 -0.573 -1.472 1.00 0.00 C ATOM 788 C LYS B 19 11.122 -0.335 -1.259 1.00 0.00 C ATOM 789 O LYS B 19 10.280 -0.975 -1.875 1.00 0.00 O ATOM 790 CB LYS B 19 13.087 0.458 -2.447 1.00 0.00 C ATOM 791 CG LYS B 19 14.427 1.017 -2.089 1.00 0.00 C ATOM 792 CD LYS B 19 14.820 2.170 -3.001 1.00 0.00 C ATOM 793 CE LYS B 19 15.238 3.396 -2.203 1.00 0.00 C ATOM 794 NZ LYS B 19 15.293 4.624 -3.047 1.00 0.00 N ATOM 0 H LYS B 19 13.214 -1.901 -2.941 1.00 0.00 H new ATOM 0 HA LYS B 19 13.097 -0.493 -0.508 1.00 0.00 H new ATOM 0 HB2 LYS B 19 13.140 0.012 -3.440 1.00 0.00 H new ATOM 0 HB3 LYS B 19 12.364 1.272 -2.501 1.00 0.00 H new ATOM 0 HG2 LYS B 19 14.413 1.360 -1.055 1.00 0.00 H new ATOM 0 HG3 LYS B 19 15.178 0.230 -2.154 1.00 0.00 H new ATOM 0 HD2 LYS B 19 15.640 1.860 -3.649 1.00 0.00 H new ATOM 0 HD3 LYS B 19 13.981 2.425 -3.649 1.00 0.00 H new ATOM 0 HE2 LYS B 19 14.536 3.551 -1.384 1.00 0.00 H new ATOM 0 HE3 LYS B 19 16.216 3.220 -1.756 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 15.278 5.466 -2.436 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 16.168 4.620 -3.609 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 14.472 4.644 -3.685 1.00 0.00 H new ATOM 808 N ARG B 20 10.836 0.632 -0.408 1.00 0.00 N ATOM 809 CA ARG B 20 9.476 1.023 -0.134 1.00 0.00 C ATOM 810 C ARG B 20 9.337 2.510 0.043 1.00 0.00 C ATOM 811 O ARG B 20 10.125 3.161 0.733 1.00 0.00 O ATOM 812 CB ARG B 20 8.922 0.328 1.080 1.00 0.00 C ATOM 813 CG ARG B 20 9.515 0.790 2.406 1.00 0.00 C ATOM 814 CD ARG B 20 8.428 1.164 3.402 1.00 0.00 C ATOM 815 NE ARG B 20 8.057 0.037 4.261 1.00 0.00 N ATOM 816 CZ ARG B 20 6.829 -0.167 4.750 1.00 0.00 C ATOM 817 NH1 ARG B 20 5.839 0.680 4.477 1.00 0.00 N ATOM 818 NH2 ARG B 20 6.593 -1.224 5.520 1.00 0.00 N ATOM 0 H ARG B 20 11.538 1.163 0.107 1.00 0.00 H new ATOM 0 HA ARG B 20 8.901 0.719 -1.009 1.00 0.00 H new ATOM 0 HB2 ARG B 20 7.843 0.480 1.108 1.00 0.00 H new ATOM 0 HB3 ARG B 20 9.090 -0.744 0.976 1.00 0.00 H new ATOM 0 HG2 ARG B 20 10.136 -0.002 2.824 1.00 0.00 H new ATOM 0 HG3 ARG B 20 10.165 1.648 2.236 1.00 0.00 H new ATOM 0 HD2 ARG B 20 8.773 1.993 4.020 1.00 0.00 H new ATOM 0 HD3 ARG B 20 7.548 1.514 2.863 1.00 0.00 H new ATOM 0 HE ARG B 20 8.784 -0.637 4.502 1.00 0.00 H new ATOM 0 HH11 ARG B 20 6.013 1.495 3.889 1.00 0.00 H new ATOM 0 HH12 ARG B 20 4.907 0.514 4.856 1.00 0.00 H new ATOM 0 HH21 ARG B 20 7.347 -1.876 5.736 1.00 0.00 H new ATOM 0 HH22 ARG B 20 5.658 -1.383 5.895 1.00 0.00 H new ATOM 832 N GLN B 21 8.317 3.035 -0.596 1.00 0.00 N ATOM 833 CA GLN B 21 8.025 4.442 -0.538 1.00 0.00 C ATOM 834 C GLN B 21 6.562 4.658 -0.837 1.00 0.00 C ATOM 835 O GLN B 21 6.020 3.995 -1.710 1.00 0.00 O ATOM 836 CB GLN B 21 8.849 5.192 -1.556 1.00 0.00 C ATOM 837 CG GLN B 21 9.731 4.305 -2.390 1.00 0.00 C ATOM 838 CD GLN B 21 10.768 5.061 -3.170 1.00 0.00 C ATOM 839 OE1 GLN B 21 10.320 5.869 -4.104 1.00 0.00 O flip ATOM 840 NE2 GLN B 21 11.968 4.919 -2.933 1.00 0.00 N flip ATOM 0 H GLN B 21 7.669 2.496 -1.170 1.00 0.00 H new ATOM 0 HA GLN B 21 8.266 4.811 0.459 1.00 0.00 H new ATOM 0 HB2 GLN B 21 8.180 5.747 -2.214 1.00 0.00 H new ATOM 0 HB3 GLN B 21 9.469 5.925 -1.040 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.229 3.585 -1.740 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.111 3.735 -3.081 1.00 0.00 H new ATOM 0 HE21 GLN B 21 12.271 4.280 -2.198 1.00 0.00 H new ATOM 0 HE22 GLN B 21 12.659 5.440 -3.472 1.00 0.00 H new ATOM 849 N PHE B 22 5.924 5.606 -0.178 1.00 0.00 N ATOM 850 CA PHE B 22 4.517 5.891 -0.471 1.00 0.00 C ATOM 851 C PHE B 22 4.436 6.757 -1.740 1.00 0.00 C ATOM 852 O PHE B 22 3.693 7.739 -1.801 1.00 0.00 O ATOM 853 CB PHE B 22 3.879 6.633 0.698 1.00 0.00 C ATOM 854 CG PHE B 22 3.772 5.819 1.959 1.00 0.00 C ATOM 855 CD1 PHE B 22 3.078 4.611 1.973 1.00 0.00 C ATOM 856 CD2 PHE B 22 4.367 6.258 3.140 1.00 0.00 C ATOM 857 CE1 PHE B 22 2.982 3.864 3.131 1.00 0.00 C ATOM 858 CE2 PHE B 22 4.271 5.513 4.299 1.00 0.00 C ATOM 859 CZ PHE B 22 3.579 4.318 4.291 1.00 0.00 C ATOM 0 H PHE B 22 6.340 6.186 0.551 1.00 0.00 H new ATOM 0 HA PHE B 22 3.981 4.955 -0.626 1.00 0.00 H new ATOM 0 HB2 PHE B 22 4.462 7.530 0.906 1.00 0.00 H new ATOM 0 HB3 PHE B 22 2.882 6.961 0.405 1.00 0.00 H new ATOM 0 HD1 PHE B 22 2.609 4.254 1.068 1.00 0.00 H new ATOM 0 HD2 PHE B 22 4.910 7.192 3.149 1.00 0.00 H new ATOM 0 HE1 PHE B 22 2.442 2.929 3.129 1.00 0.00 H new ATOM 0 HE2 PHE B 22 4.736 5.864 5.209 1.00 0.00 H new ATOM 0 HZ PHE B 22 3.504 3.735 5.197 1.00 0.00 H new ATOM 869 N GLU B 23 5.277 6.413 -2.715 1.00 0.00 N ATOM 870 CA GLU B 23 5.419 7.149 -3.956 1.00 0.00 C ATOM 871 C GLU B 23 5.754 6.285 -5.126 1.00 0.00 C ATOM 872 O GLU B 23 6.411 5.263 -4.979 1.00 0.00 O ATOM 873 CB GLU B 23 6.612 8.084 -3.800 1.00 0.00 C ATOM 874 CG GLU B 23 7.650 7.952 -4.919 1.00 0.00 C ATOM 875 CD GLU B 23 8.886 8.803 -4.694 1.00 0.00 C ATOM 876 OE1 GLU B 23 9.500 8.690 -3.611 1.00 0.00 O ATOM 877 OE2 GLU B 23 9.244 9.581 -5.604 1.00 0.00 O ATOM 0 H GLU B 23 5.887 5.598 -2.656 1.00 0.00 H new ATOM 0 HA GLU B 23 4.466 7.645 -4.139 1.00 0.00 H new ATOM 0 HB2 GLU B 23 6.254 9.113 -3.769 1.00 0.00 H new ATOM 0 HB3 GLU B 23 7.095 7.885 -2.843 1.00 0.00 H new ATOM 0 HG2 GLU B 23 7.948 6.907 -5.008 1.00 0.00 H new ATOM 0 HG3 GLU B 23 7.191 8.234 -5.866 1.00 0.00 H new ATOM 884 N ARG B 24 5.440 6.832 -6.292 1.00 0.00 N ATOM 885 CA ARG B 24 5.840 6.262 -7.538 1.00 0.00 C ATOM 886 C ARG B 24 7.126 7.017 -7.877 1.00 0.00 C ATOM 887 O ARG B 24 7.118 8.198 -8.229 1.00 0.00 O ATOM 888 CB ARG B 24 4.752 6.400 -8.571 1.00 0.00 C ATOM 889 CG ARG B 24 5.146 5.795 -9.883 1.00 0.00 C ATOM 890 CD ARG B 24 4.360 6.400 -11.033 1.00 0.00 C ATOM 891 NE ARG B 24 3.337 5.504 -11.566 1.00 0.00 N ATOM 892 CZ ARG B 24 2.062 5.490 -11.167 1.00 0.00 C ATOM 893 NH1 ARG B 24 1.636 6.325 -10.222 1.00 0.00 N ATOM 894 NH2 ARG B 24 1.205 4.640 -11.724 1.00 0.00 N ATOM 0 H ARG B 24 4.896 7.690 -6.383 1.00 0.00 H new ATOM 0 HA ARG B 24 6.016 5.187 -7.500 1.00 0.00 H new ATOM 0 HB2 ARG B 24 3.844 5.919 -8.208 1.00 0.00 H new ATOM 0 HB3 ARG B 24 4.519 7.455 -8.713 1.00 0.00 H new ATOM 0 HG2 ARG B 24 6.212 5.948 -10.050 1.00 0.00 H new ATOM 0 HG3 ARG B 24 4.979 4.718 -9.853 1.00 0.00 H new ATOM 0 HD2 ARG B 24 3.886 7.322 -10.695 1.00 0.00 H new ATOM 0 HD3 ARG B 24 5.049 6.670 -11.833 1.00 0.00 H new ATOM 0 HE ARG B 24 3.615 4.844 -12.292 1.00 0.00 H new ATOM 0 HH11 ARG B 24 2.285 6.985 -9.794 1.00 0.00 H new ATOM 0 HH12 ARG B 24 0.660 6.305 -9.926 1.00 0.00 H new ATOM 0 HH21 ARG B 24 1.522 4.001 -12.454 1.00 0.00 H new ATOM 0 HH22 ARG B 24 0.231 4.627 -11.422 1.00 0.00 H new ATOM 908 N PRO B 25 8.244 6.327 -7.650 1.00 0.00 N ATOM 909 CA PRO B 25 9.607 6.855 -7.782 1.00 0.00 C ATOM 910 C PRO B 25 9.906 7.569 -9.079 1.00 0.00 C ATOM 911 O PRO B 25 9.412 7.226 -10.155 1.00 0.00 O ATOM 912 CB PRO B 25 10.497 5.665 -7.565 1.00 0.00 C ATOM 913 CG PRO B 25 9.644 4.651 -6.889 1.00 0.00 C ATOM 914 CD PRO B 25 8.225 4.959 -7.179 1.00 0.00 C ATOM 0 HA PRO B 25 9.768 7.649 -7.053 1.00 0.00 H new ATOM 0 HB2 PRO B 25 10.883 5.286 -8.511 1.00 0.00 H new ATOM 0 HB3 PRO B 25 11.359 5.926 -6.951 1.00 0.00 H new ATOM 0 HG2 PRO B 25 9.894 3.650 -7.242 1.00 0.00 H new ATOM 0 HG3 PRO B 25 9.822 4.663 -5.814 1.00 0.00 H new ATOM 0 HD2 PRO B 25 7.818 4.285 -7.932 1.00 0.00 H new ATOM 0 HD3 PRO B 25 7.605 4.854 -6.289 1.00 0.00 H new ATOM 922 N SER B 26 10.735 8.586 -8.912 1.00 0.00 N ATOM 923 CA SER B 26 11.195 9.462 -9.975 1.00 0.00 C ATOM 924 C SER B 26 11.679 8.706 -11.154 1.00 0.00 C ATOM 925 O SER B 26 11.478 9.104 -12.303 1.00 0.00 O ATOM 926 CB SER B 26 12.319 10.308 -9.460 1.00 0.00 C ATOM 927 OG SER B 26 12.868 11.134 -10.474 1.00 0.00 O ATOM 0 H SER B 26 11.119 8.832 -8.000 1.00 0.00 H new ATOM 0 HA SER B 26 10.348 10.073 -10.287 1.00 0.00 H new ATOM 0 HB2 SER B 26 11.959 10.930 -8.641 1.00 0.00 H new ATOM 0 HB3 SER B 26 13.100 9.665 -9.053 1.00 0.00 H new ATOM 0 HG SER B 26 13.597 11.671 -10.099 1.00 0.00 H new ATOM 933 N ASP B 27 12.305 7.610 -10.833 1.00 0.00 N ATOM 934 CA ASP B 27 12.838 6.711 -11.822 1.00 0.00 C ATOM 935 C ASP B 27 14.143 7.225 -12.444 1.00 0.00 C ATOM 936 O ASP B 27 15.041 6.393 -12.692 1.00 0.00 O ATOM 937 CB ASP B 27 11.752 6.507 -12.847 1.00 0.00 C ATOM 938 CG ASP B 27 12.179 6.767 -14.283 1.00 0.00 C ATOM 939 OD1 ASP B 27 12.756 5.850 -14.905 1.00 0.00 O ATOM 940 OD2 ASP B 27 11.935 7.884 -14.785 1.00 0.00 O ATOM 941 OXT ASP B 27 14.256 8.448 -12.679 1.00 0.00 O ATOM 0 H ASP B 27 12.462 7.311 -9.871 1.00 0.00 H new ATOM 0 HA ASP B 27 13.115 5.762 -11.364 1.00 0.00 H new ATOM 0 HB2 ASP B 27 11.386 5.483 -12.770 1.00 0.00 H new ATOM 0 HB3 ASP B 27 10.916 7.163 -12.606 1.00 0.00 H new