USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 317 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ -152:sc= -0.292 (180deg=-1.64!) USER MOD Single : A 1 LYS NZ :NH3+ -135:sc= -2.2 (180deg=-6.41!) USER MOD Single : A 6 LYS NZ :NH3+ -154:sc= -0.0958 (180deg=-0.627) USER MOD Single : A 8 ASN : amide:sc= -2.78! K(o=-2.8!,f=-1.8) USER MOD Single : B 21 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.398) USER MOD Single : B 25 THR OG1 : rot 180:sc= -0.559 USER MOD Single : B 27 HIS : no HE2:sc= -18.1! C(o=-18!,f=-22!) USER MOD Single : B 30 LYS NZ :NH3+ 161:sc= -0.0293 (180deg=-0.425) USER MOD Single : B 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -21.806 6.887 -5.098 1.00 1.61 N ATOM 2 CA LYS A 1 -22.470 8.190 -4.814 1.00 0.97 C ATOM 3 C LYS A 1 -22.076 9.206 -5.887 1.00 0.57 C ATOM 4 O LYS A 1 -22.802 10.139 -6.169 1.00 1.10 O ATOM 5 CB LYS A 1 -22.027 8.695 -3.440 1.00 1.90 C ATOM 6 CG LYS A 1 -22.402 7.664 -2.373 1.00 1.99 C ATOM 7 CD LYS A 1 -21.638 7.959 -1.077 1.00 2.41 C ATOM 8 CE LYS A 1 -22.098 9.298 -0.492 1.00 3.14 C ATOM 9 NZ LYS A 1 -21.445 10.416 -1.231 1.00 3.88 N ATOM 0 H1 LYS A 1 -22.385 6.112 -4.717 1.00 1.61 H new ATOM 0 H2 LYS A 1 -21.701 6.768 -6.126 1.00 1.61 H new ATOM 0 H3 LYS A 1 -20.868 6.871 -4.650 1.00 1.61 H new ATOM 0 HA LYS A 1 -23.552 8.059 -4.821 1.00 0.97 H new ATOM 0 HB2 LYS A 1 -20.951 8.866 -3.433 1.00 1.90 H new ATOM 0 HB3 LYS A 1 -22.503 9.651 -3.221 1.00 1.90 H new ATOM 0 HG2 LYS A 1 -23.476 7.692 -2.188 1.00 1.99 H new ATOM 0 HG3 LYS A 1 -22.166 6.660 -2.725 1.00 1.99 H new ATOM 0 HD2 LYS A 1 -21.807 7.160 -0.355 1.00 2.41 H new ATOM 0 HD3 LYS A 1 -20.567 7.988 -1.275 1.00 2.41 H new ATOM 0 HE2 LYS A 1 -23.182 9.385 -0.564 1.00 3.14 H new ATOM 0 HE3 LYS A 1 -21.844 9.351 0.567 1.00 3.14 H new ATOM 0 HZ1 LYS A 1 -21.092 11.121 -0.553 1.00 3.88 H new ATOM 0 HZ2 LYS A 1 -20.650 10.045 -1.790 1.00 3.88 H new ATOM 0 HZ3 LYS A 1 -22.136 10.863 -1.867 1.00 3.88 H new ATOM 25 N VAL A 2 -20.933 9.029 -6.489 1.00 0.65 N ATOM 26 CA VAL A 2 -20.491 9.979 -7.548 1.00 0.45 C ATOM 27 C VAL A 2 -19.482 9.275 -8.460 1.00 0.47 C ATOM 28 O VAL A 2 -19.848 8.502 -9.322 1.00 0.88 O ATOM 29 CB VAL A 2 -19.857 11.223 -6.891 1.00 0.73 C ATOM 30 CG1 VAL A 2 -18.902 10.805 -5.741 1.00 1.03 C ATOM 31 CG2 VAL A 2 -19.102 12.073 -7.952 1.00 1.00 C ATOM 0 H VAL A 2 -20.285 8.266 -6.293 1.00 0.65 H new ATOM 0 HA VAL A 2 -21.344 10.300 -8.145 1.00 0.45 H new ATOM 0 HB VAL A 2 -20.654 11.834 -6.467 1.00 0.73 H new ATOM 0 HG11 VAL A 2 -18.464 11.695 -5.290 1.00 1.03 H new ATOM 0 HG12 VAL A 2 -19.462 10.253 -4.986 1.00 1.03 H new ATOM 0 HG13 VAL A 2 -18.108 10.172 -6.139 1.00 1.03 H new ATOM 0 HG21 VAL A 2 -18.661 12.946 -7.472 1.00 1.00 H new ATOM 0 HG22 VAL A 2 -18.314 11.472 -8.406 1.00 1.00 H new ATOM 0 HG23 VAL A 2 -19.801 12.397 -8.723 1.00 1.00 H new ATOM 41 N GLY A 3 -18.221 9.527 -8.273 1.00 0.41 N ATOM 42 CA GLY A 3 -17.197 8.866 -9.120 1.00 0.54 C ATOM 43 C GLY A 3 -17.225 7.366 -8.848 1.00 0.41 C ATOM 44 O GLY A 3 -16.979 6.560 -9.721 1.00 0.45 O ATOM 0 H GLY A 3 -17.854 10.165 -7.567 1.00 0.41 H new ATOM 0 HA2 GLY A 3 -17.396 9.062 -10.174 1.00 0.54 H new ATOM 0 HA3 GLY A 3 -16.209 9.270 -8.901 1.00 0.54 H new ATOM 48 N PHE A 4 -17.530 6.989 -7.637 1.00 0.38 N ATOM 49 CA PHE A 4 -17.578 5.540 -7.287 1.00 0.44 C ATOM 50 C PHE A 4 -18.313 4.759 -8.384 1.00 0.47 C ATOM 51 O PHE A 4 -17.814 3.781 -8.909 1.00 0.68 O ATOM 52 CB PHE A 4 -18.330 5.362 -5.963 1.00 0.57 C ATOM 53 CG PHE A 4 -17.471 5.828 -4.809 1.00 0.70 C ATOM 54 CD1 PHE A 4 -16.526 4.963 -4.245 1.00 1.35 C ATOM 55 CD2 PHE A 4 -17.628 7.123 -4.296 1.00 1.56 C ATOM 56 CE1 PHE A 4 -15.739 5.391 -3.169 1.00 1.52 C ATOM 57 CE2 PHE A 4 -16.839 7.551 -3.221 1.00 1.74 C ATOM 58 CZ PHE A 4 -15.895 6.686 -2.657 1.00 1.26 C ATOM 0 H PHE A 4 -17.749 7.625 -6.870 1.00 0.38 H new ATOM 0 HA PHE A 4 -16.559 5.164 -7.193 1.00 0.44 H new ATOM 0 HB2 PHE A 4 -19.261 5.929 -5.986 1.00 0.57 H new ATOM 0 HB3 PHE A 4 -18.598 4.314 -5.827 1.00 0.57 H new ATOM 0 HD1 PHE A 4 -16.404 3.965 -4.640 1.00 1.35 H new ATOM 0 HD2 PHE A 4 -18.358 7.791 -4.730 1.00 1.56 H new ATOM 0 HE1 PHE A 4 -15.011 4.723 -2.733 1.00 1.52 H new ATOM 0 HE2 PHE A 4 -16.959 8.549 -2.827 1.00 1.74 H new ATOM 0 HZ PHE A 4 -15.287 7.016 -1.828 1.00 1.26 H new ATOM 68 N PHE A 5 -19.505 5.172 -8.716 1.00 0.45 N ATOM 69 CA PHE A 5 -20.282 4.441 -9.752 1.00 0.59 C ATOM 70 C PHE A 5 -19.633 4.604 -11.138 1.00 0.56 C ATOM 71 O PHE A 5 -19.446 3.636 -11.852 1.00 0.72 O ATOM 72 CB PHE A 5 -21.750 4.943 -9.727 1.00 0.72 C ATOM 73 CG PHE A 5 -22.035 5.919 -10.851 1.00 0.73 C ATOM 74 CD1 PHE A 5 -22.177 5.446 -12.159 1.00 1.48 C ATOM 75 CD2 PHE A 5 -22.173 7.286 -10.580 1.00 1.39 C ATOM 76 CE1 PHE A 5 -22.456 6.339 -13.199 1.00 1.65 C ATOM 77 CE2 PHE A 5 -22.450 8.180 -11.621 1.00 1.44 C ATOM 78 CZ PHE A 5 -22.592 7.707 -12.931 1.00 1.10 C ATOM 0 H PHE A 5 -19.973 5.984 -8.314 1.00 0.45 H new ATOM 0 HA PHE A 5 -20.280 3.373 -9.534 1.00 0.59 H new ATOM 0 HB2 PHE A 5 -22.426 4.091 -9.806 1.00 0.72 H new ATOM 0 HB3 PHE A 5 -21.953 5.423 -8.770 1.00 0.72 H new ATOM 0 HD1 PHE A 5 -22.071 4.391 -12.366 1.00 1.48 H new ATOM 0 HD2 PHE A 5 -22.066 7.650 -9.569 1.00 1.39 H new ATOM 0 HE1 PHE A 5 -22.567 5.973 -14.209 1.00 1.65 H new ATOM 0 HE2 PHE A 5 -22.554 9.235 -11.414 1.00 1.44 H new ATOM 0 HZ PHE A 5 -22.806 8.396 -13.734 1.00 1.10 H new ATOM 88 N LYS A 6 -19.291 5.805 -11.535 1.00 0.47 N ATOM 89 CA LYS A 6 -18.664 5.985 -12.887 1.00 0.55 C ATOM 90 C LYS A 6 -17.139 5.887 -12.778 1.00 0.47 C ATOM 91 O LYS A 6 -16.416 6.697 -13.323 1.00 0.56 O ATOM 92 CB LYS A 6 -19.050 7.349 -13.472 1.00 0.71 C ATOM 93 CG LYS A 6 -18.670 8.465 -12.494 1.00 1.24 C ATOM 94 CD LYS A 6 -19.187 9.824 -13.004 1.00 1.40 C ATOM 95 CE LYS A 6 -18.187 10.435 -13.991 1.00 1.81 C ATOM 96 NZ LYS A 6 -16.944 10.820 -13.263 1.00 2.26 N ATOM 0 H LYS A 6 -19.415 6.660 -10.992 1.00 0.47 H new ATOM 0 HA LYS A 6 -19.028 5.197 -13.546 1.00 0.55 H new ATOM 0 HB2 LYS A 6 -18.544 7.502 -14.425 1.00 0.71 H new ATOM 0 HB3 LYS A 6 -20.121 7.378 -13.672 1.00 0.71 H new ATOM 0 HG2 LYS A 6 -19.090 8.254 -11.511 1.00 1.24 H new ATOM 0 HG3 LYS A 6 -17.587 8.501 -12.377 1.00 1.24 H new ATOM 0 HD2 LYS A 6 -20.154 9.694 -13.489 1.00 1.40 H new ATOM 0 HD3 LYS A 6 -19.340 10.501 -12.164 1.00 1.40 H new ATOM 0 HE2 LYS A 6 -17.953 9.719 -14.779 1.00 1.81 H new ATOM 0 HE3 LYS A 6 -18.624 11.309 -14.474 1.00 1.81 H new ATOM 0 HZ1 LYS A 6 -16.468 11.592 -13.772 1.00 2.26 H new ATOM 0 HZ2 LYS A 6 -17.188 11.137 -12.303 1.00 2.26 H new ATOM 0 HZ3 LYS A 6 -16.307 10.000 -13.205 1.00 2.26 H new ATOM 110 N ARG A 7 -16.642 4.895 -12.084 1.00 0.52 N ATOM 111 CA ARG A 7 -15.157 4.741 -11.947 1.00 0.56 C ATOM 112 C ARG A 7 -14.784 3.263 -11.856 1.00 0.59 C ATOM 113 O ARG A 7 -13.652 2.895 -12.100 1.00 0.71 O ATOM 114 CB ARG A 7 -14.682 5.467 -10.685 1.00 0.76 C ATOM 115 CG ARG A 7 -13.171 5.281 -10.516 1.00 1.21 C ATOM 116 CD ARG A 7 -12.674 6.147 -9.356 1.00 1.68 C ATOM 117 NE ARG A 7 -11.190 6.264 -9.425 1.00 2.21 N ATOM 118 CZ ARG A 7 -10.573 7.181 -8.730 1.00 2.78 C ATOM 119 NH1 ARG A 7 -11.254 7.994 -7.970 1.00 3.15 N ATOM 120 NH2 ARG A 7 -9.274 7.285 -8.796 1.00 3.45 N ATOM 0 H ARG A 7 -17.197 4.185 -11.606 1.00 0.52 H new ATOM 0 HA ARG A 7 -14.675 5.174 -12.823 1.00 0.56 H new ATOM 0 HB2 ARG A 7 -14.921 6.528 -10.753 1.00 0.76 H new ATOM 0 HB3 ARG A 7 -15.205 5.078 -9.812 1.00 0.76 H new ATOM 0 HG2 ARG A 7 -12.943 4.233 -10.324 1.00 1.21 H new ATOM 0 HG3 ARG A 7 -12.655 5.557 -11.436 1.00 1.21 H new ATOM 0 HD2 ARG A 7 -13.130 7.136 -9.405 1.00 1.68 H new ATOM 0 HD3 ARG A 7 -12.971 5.705 -8.405 1.00 1.68 H new ATOM 0 HE ARG A 7 -10.656 5.627 -10.016 1.00 2.21 H new ATOM 0 HH11 ARG A 7 -12.270 7.914 -7.918 1.00 3.15 H new ATOM 0 HH12 ARG A 7 -10.771 8.710 -7.427 1.00 3.15 H new ATOM 0 HH21 ARG A 7 -8.741 6.650 -9.390 1.00 3.45 H new ATOM 0 HH22 ARG A 7 -8.791 8.001 -8.253 1.00 3.45 H new ATOM 134 N ASN A 8 -15.715 2.412 -11.499 1.00 0.59 N ATOM 135 CA ASN A 8 -15.400 0.952 -11.382 1.00 0.68 C ATOM 136 C ASN A 8 -16.414 0.129 -12.192 1.00 0.60 C ATOM 137 O ASN A 8 -16.161 -1.004 -12.536 1.00 0.62 O ATOM 138 CB ASN A 8 -15.438 0.544 -9.899 1.00 0.91 C ATOM 139 CG ASN A 8 -15.106 1.752 -9.021 1.00 1.63 C ATOM 140 OD1 ASN A 8 -13.985 2.221 -9.007 1.00 2.44 O ATOM 141 ND2 ASN A 8 -16.042 2.276 -8.284 1.00 1.47 N ATOM 0 H ASN A 8 -16.679 2.664 -11.283 1.00 0.59 H new ATOM 0 HA ASN A 8 -14.404 0.759 -11.781 1.00 0.68 H new ATOM 0 HB2 ASN A 8 -16.425 0.157 -9.644 1.00 0.91 H new ATOM 0 HB3 ASN A 8 -14.724 -0.259 -9.715 1.00 0.91 H new ATOM 0 HD21 ASN A 8 -15.835 3.082 -7.693 1.00 1.47 H new ATOM 0 HD22 ASN A 8 -16.982 1.881 -8.297 1.00 1.47 H new ATOM 148 N ARG A 9 -17.559 0.682 -12.502 1.00 0.66 N ATOM 149 CA ARG A 9 -18.568 -0.072 -13.288 1.00 0.76 C ATOM 150 C ARG A 9 -18.429 0.160 -14.813 1.00 0.57 C ATOM 151 O ARG A 9 -18.784 -0.722 -15.570 1.00 0.61 O ATOM 152 CB ARG A 9 -19.964 0.360 -12.841 1.00 1.15 C ATOM 153 CG ARG A 9 -20.307 -0.261 -11.469 1.00 1.16 C ATOM 154 CD ARG A 9 -19.736 0.601 -10.324 1.00 1.56 C ATOM 155 NE ARG A 9 -19.000 -0.261 -9.348 1.00 1.99 N ATOM 156 CZ ARG A 9 -19.517 -1.369 -8.883 1.00 2.90 C ATOM 157 NH1 ARG A 9 -20.726 -1.728 -9.218 1.00 3.37 N ATOM 158 NH2 ARG A 9 -18.824 -2.114 -8.065 1.00 3.67 N ATOM 0 H ARG A 9 -17.835 1.629 -12.241 1.00 0.66 H new ATOM 0 HA ARG A 9 -18.405 -1.134 -13.104 1.00 0.76 H new ATOM 0 HB2 ARG A 9 -20.012 1.447 -12.777 1.00 1.15 H new ATOM 0 HB3 ARG A 9 -20.702 0.051 -13.582 1.00 1.15 H new ATOM 0 HG2 ARG A 9 -21.388 -0.346 -11.363 1.00 1.16 H new ATOM 0 HG3 ARG A 9 -19.900 -1.270 -11.409 1.00 1.16 H new ATOM 0 HD2 ARG A 9 -19.066 1.359 -10.729 1.00 1.56 H new ATOM 0 HD3 ARG A 9 -20.544 1.128 -9.818 1.00 1.56 H new ATOM 0 HE ARG A 9 -18.071 0.022 -9.037 1.00 1.99 H new ATOM 0 HH11 ARG A 9 -21.276 -1.143 -9.847 1.00 3.37 H new ATOM 0 HH12 ARG A 9 -21.121 -2.594 -8.851 1.00 3.37 H new ATOM 0 HH21 ARG A 9 -17.883 -1.831 -7.791 1.00 3.67 H new ATOM 0 HH22 ARG A 9 -19.223 -2.979 -7.700 1.00 3.67 H new ATOM 172 N PRO A 10 -17.950 1.315 -15.260 1.00 0.48 N ATOM 173 CA PRO A 10 -17.839 1.552 -16.710 1.00 0.50 C ATOM 174 C PRO A 10 -17.032 0.442 -17.417 1.00 0.48 C ATOM 175 O PRO A 10 -17.453 -0.020 -18.459 1.00 0.62 O ATOM 176 CB PRO A 10 -17.195 2.949 -16.857 1.00 0.58 C ATOM 177 CG PRO A 10 -17.092 3.557 -15.428 1.00 0.57 C ATOM 178 CD PRO A 10 -17.498 2.453 -14.418 1.00 0.53 C ATOM 0 HA PRO A 10 -18.814 1.525 -17.196 1.00 0.50 H new ATOM 0 HB2 PRO A 10 -16.209 2.872 -17.315 1.00 0.58 H new ATOM 0 HB3 PRO A 10 -17.799 3.585 -17.504 1.00 0.58 H new ATOM 0 HG2 PRO A 10 -16.077 3.902 -15.231 1.00 0.57 H new ATOM 0 HG3 PRO A 10 -17.747 4.423 -15.332 1.00 0.57 H new ATOM 0 HD2 PRO A 10 -16.658 2.167 -13.785 1.00 0.53 H new ATOM 0 HD3 PRO A 10 -18.293 2.796 -13.756 1.00 0.53 H new ATOM 186 N PRO A 11 -15.905 0.036 -16.870 1.00 0.44 N ATOM 187 CA PRO A 11 -15.097 -1.015 -17.511 1.00 0.58 C ATOM 188 C PRO A 11 -15.774 -2.397 -17.382 1.00 0.60 C ATOM 189 O PRO A 11 -15.281 -3.370 -17.915 1.00 0.91 O ATOM 190 CB PRO A 11 -13.738 -0.975 -16.769 1.00 0.66 C ATOM 191 CG PRO A 11 -13.889 0.018 -15.579 1.00 0.57 C ATOM 192 CD PRO A 11 -15.332 0.569 -15.614 1.00 0.41 C ATOM 0 HA PRO A 11 -14.979 -0.848 -18.582 1.00 0.58 H new ATOM 0 HB2 PRO A 11 -13.467 -1.968 -16.409 1.00 0.66 H new ATOM 0 HB3 PRO A 11 -12.943 -0.652 -17.441 1.00 0.66 H new ATOM 0 HG2 PRO A 11 -13.694 -0.486 -14.632 1.00 0.57 H new ATOM 0 HG3 PRO A 11 -13.166 0.830 -15.663 1.00 0.57 H new ATOM 0 HD2 PRO A 11 -15.903 0.239 -14.746 1.00 0.41 H new ATOM 0 HD3 PRO A 11 -15.340 1.659 -15.606 1.00 0.41 H new ATOM 200 N LEU A 12 -16.892 -2.508 -16.684 1.00 0.55 N ATOM 201 CA LEU A 12 -17.554 -3.858 -16.553 1.00 0.62 C ATOM 202 C LEU A 12 -19.090 -3.735 -16.582 1.00 0.57 C ATOM 203 O LEU A 12 -19.718 -3.968 -17.596 1.00 0.87 O ATOM 204 CB LEU A 12 -17.120 -4.556 -15.232 1.00 0.80 C ATOM 205 CG LEU A 12 -16.662 -3.516 -14.173 1.00 0.87 C ATOM 206 CD1 LEU A 12 -17.078 -3.977 -12.767 1.00 1.13 C ATOM 207 CD2 LEU A 12 -15.128 -3.352 -14.220 1.00 1.05 C ATOM 0 H LEU A 12 -17.366 -1.739 -16.209 1.00 0.55 H new ATOM 0 HA LEU A 12 -17.235 -4.460 -17.404 1.00 0.62 H new ATOM 0 HB2 LEU A 12 -17.951 -5.141 -14.836 1.00 0.80 H new ATOM 0 HB3 LEU A 12 -16.308 -5.254 -15.436 1.00 0.80 H new ATOM 0 HG LEU A 12 -17.136 -2.560 -14.397 1.00 0.87 H new ATOM 0 HD11 LEU A 12 -16.752 -3.241 -12.032 1.00 1.13 H new ATOM 0 HD12 LEU A 12 -18.162 -4.078 -12.723 1.00 1.13 H new ATOM 0 HD13 LEU A 12 -16.615 -4.939 -12.548 1.00 1.13 H new ATOM 0 HD21 LEU A 12 -14.817 -2.621 -13.474 1.00 1.05 H new ATOM 0 HD22 LEU A 12 -14.653 -4.310 -14.009 1.00 1.05 H new ATOM 0 HD23 LEU A 12 -14.829 -3.009 -15.210 1.00 1.05 H new ATOM 219 N GLU A 13 -19.696 -3.424 -15.469 1.00 0.65 N ATOM 220 CA GLU A 13 -21.188 -3.344 -15.416 1.00 0.75 C ATOM 221 C GLU A 13 -21.717 -2.247 -16.340 1.00 0.74 C ATOM 222 O GLU A 13 -22.611 -2.476 -17.128 1.00 0.95 O ATOM 223 CB GLU A 13 -21.625 -3.058 -13.977 1.00 1.03 C ATOM 224 CG GLU A 13 -21.453 -4.319 -13.129 1.00 1.27 C ATOM 225 CD GLU A 13 -22.557 -5.320 -13.471 1.00 1.82 C ATOM 226 OE1 GLU A 13 -23.715 -4.943 -13.399 1.00 2.42 O ATOM 227 OE2 GLU A 13 -22.226 -6.447 -13.801 1.00 2.40 O ATOM 0 H GLU A 13 -19.222 -3.221 -14.589 1.00 0.65 H new ATOM 0 HA GLU A 13 -21.598 -4.296 -15.752 1.00 0.75 H new ATOM 0 HB2 GLU A 13 -21.032 -2.244 -13.561 1.00 1.03 H new ATOM 0 HB3 GLU A 13 -22.666 -2.735 -13.960 1.00 1.03 H new ATOM 0 HG2 GLU A 13 -20.475 -4.763 -13.314 1.00 1.27 H new ATOM 0 HG3 GLU A 13 -21.493 -4.066 -12.070 1.00 1.27 H new ATOM 234 N GLU A 14 -21.194 -1.059 -16.236 1.00 0.68 N ATOM 235 CA GLU A 14 -21.677 0.064 -17.087 1.00 0.89 C ATOM 236 C GLU A 14 -23.042 0.512 -16.576 1.00 0.94 C ATOM 237 O GLU A 14 -23.979 0.681 -17.330 1.00 1.55 O ATOM 238 CB GLU A 14 -21.770 -0.352 -18.570 1.00 1.17 C ATOM 239 CG GLU A 14 -20.605 -1.296 -18.943 1.00 1.14 C ATOM 240 CD GLU A 14 -20.239 -1.119 -20.422 1.00 1.64 C ATOM 241 OE1 GLU A 14 -21.147 -0.970 -21.223 1.00 2.31 O ATOM 242 OE2 GLU A 14 -19.057 -1.137 -20.726 1.00 2.06 O ATOM 0 H GLU A 14 -20.443 -0.815 -15.590 1.00 0.68 H new ATOM 0 HA GLU A 14 -20.965 0.887 -17.025 1.00 0.89 H new ATOM 0 HB2 GLU A 14 -22.722 -0.850 -18.755 1.00 1.17 H new ATOM 0 HB3 GLU A 14 -21.745 0.534 -19.204 1.00 1.17 H new ATOM 0 HG2 GLU A 14 -19.738 -1.082 -18.317 1.00 1.14 H new ATOM 0 HG3 GLU A 14 -20.889 -2.331 -18.751 1.00 1.14 H new ATOM 249 N ASP A 15 -23.154 0.709 -15.291 1.00 1.07 N ATOM 250 CA ASP A 15 -24.448 1.151 -14.712 1.00 1.20 C ATOM 251 C ASP A 15 -24.195 1.806 -13.351 1.00 1.34 C ATOM 252 O ASP A 15 -23.194 2.464 -13.148 1.00 2.23 O ATOM 253 CB ASP A 15 -25.372 -0.057 -14.544 1.00 1.49 C ATOM 254 CG ASP A 15 -26.808 0.422 -14.319 1.00 1.87 C ATOM 255 OD1 ASP A 15 -27.343 1.065 -15.207 1.00 2.03 O ATOM 256 OD2 ASP A 15 -27.347 0.138 -13.261 1.00 2.50 O ATOM 0 H ASP A 15 -22.400 0.581 -14.616 1.00 1.07 H new ATOM 0 HA ASP A 15 -24.921 1.873 -15.378 1.00 1.20 H new ATOM 0 HB2 ASP A 15 -25.324 -0.690 -15.430 1.00 1.49 H new ATOM 0 HB3 ASP A 15 -25.044 -0.664 -13.700 1.00 1.49 H new ATOM 261 N ASP A 16 -25.089 1.630 -12.414 1.00 1.38 N ATOM 262 CA ASP A 16 -24.895 2.233 -11.076 1.00 1.96 C ATOM 263 C ASP A 16 -23.992 1.316 -10.252 1.00 2.73 C ATOM 264 O ASP A 16 -22.797 1.269 -10.449 1.00 3.35 O ATOM 265 CB ASP A 16 -26.266 2.371 -10.403 1.00 1.75 C ATOM 266 CG ASP A 16 -26.950 3.660 -10.872 1.00 2.35 C ATOM 267 OD1 ASP A 16 -26.714 4.689 -10.260 1.00 2.63 O ATOM 268 OD2 ASP A 16 -27.696 3.595 -11.835 1.00 3.01 O ATOM 0 H ASP A 16 -25.948 1.091 -12.525 1.00 1.38 H new ATOM 0 HA ASP A 16 -24.430 3.216 -11.156 1.00 1.96 H new ATOM 0 HB2 ASP A 16 -26.888 1.510 -10.646 1.00 1.75 H new ATOM 0 HB3 ASP A 16 -26.149 2.385 -9.319 1.00 1.75 H new ATOM 273 N GLU A 17 -24.561 0.583 -9.340 1.00 2.99 N ATOM 274 CA GLU A 17 -23.760 -0.351 -8.496 1.00 3.97 C ATOM 275 C GLU A 17 -24.624 -1.572 -8.179 1.00 4.44 C ATOM 276 O GLU A 17 -24.891 -2.398 -9.028 1.00 4.39 O ATOM 277 CB GLU A 17 -23.370 0.345 -7.186 1.00 4.23 C ATOM 278 CG GLU A 17 -22.205 1.302 -7.435 1.00 4.26 C ATOM 279 CD GLU A 17 -21.934 2.118 -6.170 1.00 5.23 C ATOM 280 OE1 GLU A 17 -21.904 1.527 -5.102 1.00 5.57 O ATOM 281 OE2 GLU A 17 -21.763 3.320 -6.289 1.00 5.91 O ATOM 0 H GLU A 17 -25.561 0.589 -9.139 1.00 2.99 H new ATOM 0 HA GLU A 17 -22.855 -0.651 -9.025 1.00 3.97 H new ATOM 0 HB2 GLU A 17 -24.223 0.893 -6.787 1.00 4.23 H new ATOM 0 HB3 GLU A 17 -23.089 -0.397 -6.439 1.00 4.23 H new ATOM 0 HG2 GLU A 17 -21.314 0.741 -7.716 1.00 4.26 H new ATOM 0 HG3 GLU A 17 -22.439 1.967 -8.266 1.00 4.26 H new ATOM 327 N LYS B 21 -16.747 20.340 -2.085 1.00 0.00 N ATOM 328 CA LYS B 21 -16.919 18.958 -2.616 1.00 0.00 C ATOM 329 C LYS B 21 -15.665 18.141 -2.305 1.00 0.00 C ATOM 330 O LYS B 21 -14.836 17.912 -3.160 1.00 0.00 O ATOM 331 CB LYS B 21 -17.131 19.016 -4.131 1.00 0.00 C ATOM 332 CG LYS B 21 -18.560 19.476 -4.438 1.00 0.00 C ATOM 333 CD LYS B 21 -18.780 20.891 -3.885 1.00 0.00 C ATOM 334 CE LYS B 21 -19.977 21.540 -4.586 1.00 0.00 C ATOM 335 NZ LYS B 21 -21.145 20.616 -4.533 1.00 0.00 N ATOM 0 HA LYS B 21 -17.785 18.490 -2.149 1.00 0.00 H new ATOM 0 HB2 LYS B 21 -16.414 19.702 -4.582 1.00 0.00 H new ATOM 0 HB3 LYS B 21 -16.953 18.034 -4.570 1.00 0.00 H new ATOM 0 HG2 LYS B 21 -18.732 19.465 -5.514 1.00 0.00 H new ATOM 0 HG3 LYS B 21 -19.277 18.786 -3.994 1.00 0.00 H new ATOM 0 HD2 LYS B 21 -18.955 20.848 -2.810 1.00 0.00 H new ATOM 0 HD3 LYS B 21 -17.886 21.495 -4.038 1.00 0.00 H new ATOM 0 HE2 LYS B 21 -20.226 22.485 -4.104 1.00 0.00 H new ATOM 0 HE3 LYS B 21 -19.726 21.767 -5.622 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 -22.016 21.145 -4.739 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 -21.023 19.862 -5.238 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 -21.212 20.195 -3.584 1.00 0.00 H new ATOM 351 N LEU B 22 -15.525 17.695 -1.087 1.00 0.00 N ATOM 352 CA LEU B 22 -14.331 16.878 -0.712 1.00 0.00 C ATOM 353 C LEU B 22 -14.637 15.415 -1.013 1.00 0.00 C ATOM 354 O LEU B 22 -13.768 14.615 -1.296 1.00 0.00 O ATOM 355 CB LEU B 22 -14.040 17.065 0.784 1.00 0.00 C ATOM 356 CG LEU B 22 -13.253 18.363 0.998 1.00 0.00 C ATOM 357 CD1 LEU B 22 -14.091 19.553 0.526 1.00 0.00 C ATOM 358 CD2 LEU B 22 -12.931 18.525 2.486 1.00 0.00 C ATOM 0 H LEU B 22 -16.188 17.861 -0.330 1.00 0.00 H new ATOM 0 HA LEU B 22 -13.456 17.193 -1.280 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -14.974 17.098 1.345 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -13.471 16.216 1.163 1.00 0.00 H new ATOM 0 HG LEU B 22 -12.325 18.323 0.427 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -13.531 20.476 0.678 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -14.321 19.439 -0.533 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -15.019 19.593 1.096 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -12.371 19.448 2.639 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -13.859 18.564 3.057 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -12.333 17.678 2.823 1.00 0.00 H new ATOM 370 N LEU B 23 -15.887 15.087 -0.951 1.00 0.00 N ATOM 371 CA LEU B 23 -16.354 13.701 -1.222 1.00 0.00 C ATOM 372 C LEU B 23 -15.694 13.169 -2.507 1.00 0.00 C ATOM 373 O LEU B 23 -15.648 11.983 -2.754 1.00 0.00 O ATOM 374 CB LEU B 23 -17.898 13.783 -1.330 1.00 0.00 C ATOM 375 CG LEU B 23 -18.491 12.816 -2.364 1.00 0.00 C ATOM 376 CD1 LEU B 23 -18.350 11.370 -1.866 1.00 0.00 C ATOM 377 CD2 LEU B 23 -19.972 13.163 -2.535 1.00 0.00 C ATOM 0 H LEU B 23 -16.633 15.741 -0.716 1.00 0.00 H new ATOM 0 HA LEU B 23 -16.077 13.002 -0.433 1.00 0.00 H new ATOM 0 HB2 LEU B 23 -18.334 13.571 -0.354 1.00 0.00 H new ATOM 0 HB3 LEU B 23 -18.182 14.802 -1.592 1.00 0.00 H new ATOM 0 HG LEU B 23 -17.966 12.907 -3.315 1.00 0.00 H new ATOM 0 HD11 LEU B 23 -18.773 10.688 -2.604 1.00 0.00 H new ATOM 0 HD12 LEU B 23 -17.295 11.137 -1.719 1.00 0.00 H new ATOM 0 HD13 LEU B 23 -18.882 11.257 -0.921 1.00 0.00 H new ATOM 0 HD21 LEU B 23 -20.421 12.491 -3.266 1.00 0.00 H new ATOM 0 HD22 LEU B 23 -20.484 13.054 -1.579 1.00 0.00 H new ATOM 0 HD23 LEU B 23 -20.067 14.192 -2.882 1.00 0.00 H new ATOM 389 N ILE B 24 -15.181 14.045 -3.318 1.00 0.00 N ATOM 390 CA ILE B 24 -14.514 13.628 -4.588 1.00 0.00 C ATOM 391 C ILE B 24 -13.012 13.535 -4.340 1.00 0.00 C ATOM 392 O ILE B 24 -12.362 12.571 -4.695 1.00 0.00 O ATOM 393 CB ILE B 24 -14.834 14.643 -5.705 1.00 0.00 C ATOM 394 CG1 ILE B 24 -13.954 15.895 -5.571 1.00 0.00 C ATOM 395 CG2 ILE B 24 -16.309 15.044 -5.607 1.00 0.00 C ATOM 396 CD1 ILE B 24 -14.446 16.989 -6.524 1.00 0.00 C ATOM 0 H ILE B 24 -15.194 15.052 -3.156 1.00 0.00 H new ATOM 0 HA ILE B 24 -14.882 12.654 -4.909 1.00 0.00 H new ATOM 0 HB ILE B 24 -14.632 14.181 -6.671 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -13.979 16.258 -4.544 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -12.917 15.646 -5.796 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -16.544 15.762 -6.393 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -16.935 14.159 -5.724 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -16.499 15.497 -4.634 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -13.815 17.872 -6.421 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -14.397 16.626 -7.551 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -15.476 17.248 -6.279 1.00 0.00 H new ATOM 408 N THR B 25 -12.465 14.536 -3.713 1.00 0.00 N ATOM 409 CA THR B 25 -11.011 14.530 -3.410 1.00 0.00 C ATOM 410 C THR B 25 -10.733 13.381 -2.450 1.00 0.00 C ATOM 411 O THR B 25 -9.833 12.591 -2.654 1.00 0.00 O ATOM 412 CB THR B 25 -10.611 15.853 -2.753 1.00 0.00 C ATOM 413 OG1 THR B 25 -11.419 16.073 -1.606 1.00 0.00 O ATOM 414 CG2 THR B 25 -10.806 17.000 -3.745 1.00 0.00 C ATOM 0 H THR B 25 -12.968 15.365 -3.395 1.00 0.00 H new ATOM 0 HA THR B 25 -10.437 14.408 -4.328 1.00 0.00 H new ATOM 0 HB THR B 25 -9.563 15.809 -2.457 1.00 0.00 H new ATOM 0 HG1 THR B 25 -11.163 16.919 -1.183 1.00 0.00 H new ATOM 0 HG21 THR B 25 -10.520 17.941 -3.274 1.00 0.00 H new ATOM 0 HG22 THR B 25 -10.184 16.831 -4.624 1.00 0.00 H new ATOM 0 HG23 THR B 25 -11.853 17.048 -4.045 1.00 0.00 H new ATOM 422 N ILE B 26 -11.514 13.268 -1.407 1.00 0.00 N ATOM 423 CA ILE B 26 -11.296 12.151 -0.456 1.00 0.00 C ATOM 424 C ILE B 26 -11.603 10.856 -1.184 1.00 0.00 C ATOM 425 O ILE B 26 -10.998 9.833 -0.932 1.00 0.00 O ATOM 426 CB ILE B 26 -12.196 12.300 0.784 1.00 0.00 C ATOM 427 CG1 ILE B 26 -13.689 12.092 0.406 1.00 0.00 C ATOM 428 CG2 ILE B 26 -11.997 13.703 1.375 1.00 0.00 C ATOM 429 CD1 ILE B 26 -14.119 10.624 0.611 1.00 0.00 C ATOM 0 H ILE B 26 -12.284 13.896 -1.179 1.00 0.00 H new ATOM 0 HA ILE B 26 -10.263 12.155 -0.107 1.00 0.00 H new ATOM 0 HB ILE B 26 -11.923 11.543 1.519 1.00 0.00 H new ATOM 0 HG12 ILE B 26 -14.315 12.745 1.014 1.00 0.00 H new ATOM 0 HG13 ILE B 26 -13.846 12.378 -0.634 1.00 0.00 H new ATOM 0 HG21 ILE B 26 -12.630 13.820 2.255 1.00 0.00 H new ATOM 0 HG22 ILE B 26 -10.953 13.833 1.659 1.00 0.00 H new ATOM 0 HG23 ILE B 26 -12.267 14.453 0.631 1.00 0.00 H new ATOM 0 HD11 ILE B 26 -15.168 10.511 0.338 1.00 0.00 H new ATOM 0 HD12 ILE B 26 -13.509 9.975 -0.017 1.00 0.00 H new ATOM 0 HD13 ILE B 26 -13.984 10.348 1.657 1.00 0.00 H new ATOM 441 N HIS B 27 -12.524 10.887 -2.113 1.00 0.00 N ATOM 442 CA HIS B 27 -12.817 9.630 -2.867 1.00 0.00 C ATOM 443 C HIS B 27 -11.712 9.428 -3.903 1.00 0.00 C ATOM 444 O HIS B 27 -11.502 8.345 -4.411 1.00 0.00 O ATOM 445 CB HIS B 27 -14.174 9.724 -3.566 1.00 0.00 C ATOM 446 CG HIS B 27 -14.366 8.524 -4.454 1.00 0.00 C ATOM 447 ND1 HIS B 27 -13.677 7.338 -4.259 1.00 0.00 N ATOM 448 CD2 HIS B 27 -15.157 8.320 -5.556 1.00 0.00 C ATOM 449 CE1 HIS B 27 -14.061 6.482 -5.223 1.00 0.00 C ATOM 450 NE2 HIS B 27 -14.962 7.030 -6.041 1.00 0.00 N ATOM 0 H HIS B 27 -13.073 11.705 -2.378 1.00 0.00 H new ATOM 0 HA HIS B 27 -12.852 8.787 -2.177 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -14.973 9.774 -2.826 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -14.228 10.639 -4.156 1.00 0.00 H new ATOM 0 HD1 HIS B 27 -13.001 7.148 -3.519 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -15.829 9.050 -5.983 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -13.686 5.474 -5.323 1.00 0.00 H new ATOM 458 N ASP B 28 -10.994 10.475 -4.206 1.00 0.00 N ATOM 459 CA ASP B 28 -9.883 10.368 -5.198 1.00 0.00 C ATOM 460 C ASP B 28 -8.599 10.014 -4.462 1.00 0.00 C ATOM 461 O ASP B 28 -7.725 9.355 -4.988 1.00 0.00 O ATOM 462 CB ASP B 28 -9.700 11.710 -5.900 1.00 0.00 C ATOM 463 CG ASP B 28 -8.734 11.547 -7.075 1.00 0.00 C ATOM 464 OD1 ASP B 28 -8.995 10.706 -7.919 1.00 0.00 O ATOM 465 OD2 ASP B 28 -7.750 12.268 -7.110 1.00 0.00 O ATOM 0 H ASP B 28 -11.129 11.404 -3.808 1.00 0.00 H new ATOM 0 HA ASP B 28 -10.118 9.599 -5.934 1.00 0.00 H new ATOM 0 HB2 ASP B 28 -10.662 12.080 -6.255 1.00 0.00 H new ATOM 0 HB3 ASP B 28 -9.314 12.449 -5.198 1.00 0.00 H new ATOM 470 N ARG B 29 -8.488 10.439 -3.240 1.00 0.00 N ATOM 471 CA ARG B 29 -7.276 10.126 -2.447 1.00 0.00 C ATOM 472 C ARG B 29 -7.144 8.606 -2.368 1.00 0.00 C ATOM 473 O ARG B 29 -6.088 8.069 -2.098 1.00 0.00 O ATOM 474 CB ARG B 29 -7.437 10.726 -1.039 1.00 0.00 C ATOM 475 CG ARG B 29 -6.922 12.184 -1.008 1.00 0.00 C ATOM 476 CD ARG B 29 -5.446 12.223 -0.584 1.00 0.00 C ATOM 477 NE ARG B 29 -4.703 11.101 -1.225 1.00 0.00 N ATOM 478 CZ ARG B 29 -3.399 11.122 -1.259 1.00 0.00 C ATOM 479 NH1 ARG B 29 -2.747 12.122 -0.731 1.00 0.00 N ATOM 480 NH2 ARG B 29 -2.744 10.142 -1.819 1.00 0.00 N ATOM 0 H ARG B 29 -9.191 10.994 -2.753 1.00 0.00 H new ATOM 0 HA ARG B 29 -6.382 10.547 -2.908 1.00 0.00 H new ATOM 0 HB2 ARG B 29 -8.486 10.698 -0.744 1.00 0.00 H new ATOM 0 HB3 ARG B 29 -6.886 10.124 -0.316 1.00 0.00 H new ATOM 0 HG2 ARG B 29 -7.036 12.637 -1.993 1.00 0.00 H new ATOM 0 HG3 ARG B 29 -7.522 12.773 -0.314 1.00 0.00 H new ATOM 0 HD2 ARG B 29 -5.001 13.176 -0.871 1.00 0.00 H new ATOM 0 HD3 ARG B 29 -5.368 12.149 0.501 1.00 0.00 H new ATOM 0 HE ARG B 29 -5.213 10.319 -1.636 1.00 0.00 H new ATOM 0 HH11 ARG B 29 -3.257 12.888 -0.291 1.00 0.00 H new ATOM 0 HH12 ARG B 29 -1.727 12.137 -0.758 1.00 0.00 H new ATOM 0 HH21 ARG B 29 -3.252 9.359 -2.231 1.00 0.00 H new ATOM 0 HH22 ARG B 29 -1.724 10.159 -1.845 1.00 0.00 H new ATOM 494 N LYS B 30 -8.219 7.916 -2.613 1.00 0.00 N ATOM 495 CA LYS B 30 -8.186 6.435 -2.566 1.00 0.00 C ATOM 496 C LYS B 30 -7.386 5.917 -3.761 1.00 0.00 C ATOM 497 O LYS B 30 -6.897 4.804 -3.758 1.00 0.00 O ATOM 498 CB LYS B 30 -9.615 5.888 -2.632 1.00 0.00 C ATOM 499 CG LYS B 30 -9.601 4.389 -2.326 1.00 0.00 C ATOM 500 CD LYS B 30 -11.034 3.852 -2.331 1.00 0.00 C ATOM 501 CE LYS B 30 -11.021 2.360 -1.995 1.00 0.00 C ATOM 502 NZ LYS B 30 -10.561 2.172 -0.590 1.00 0.00 N ATOM 0 H LYS B 30 -9.126 8.320 -2.846 1.00 0.00 H new ATOM 0 HA LYS B 30 -7.718 6.107 -1.638 1.00 0.00 H new ATOM 0 HB2 LYS B 30 -10.249 6.410 -1.916 1.00 0.00 H new ATOM 0 HB3 LYS B 30 -10.038 6.064 -3.621 1.00 0.00 H new ATOM 0 HG2 LYS B 30 -9.001 3.861 -3.068 1.00 0.00 H new ATOM 0 HG3 LYS B 30 -9.138 4.210 -1.356 1.00 0.00 H new ATOM 0 HD2 LYS B 30 -11.639 4.394 -1.604 1.00 0.00 H new ATOM 0 HD3 LYS B 30 -11.490 4.012 -3.308 1.00 0.00 H new ATOM 0 HE2 LYS B 30 -12.018 1.939 -2.122 1.00 0.00 H new ATOM 0 HE3 LYS B 30 -10.361 1.828 -2.680 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 -10.848 1.231 -0.254 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 -9.525 2.252 -0.550 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 -10.988 2.901 0.016 1.00 0.00 H new ATOM 516 N GLU B 31 -7.249 6.715 -4.787 1.00 0.00 N ATOM 517 CA GLU B 31 -6.482 6.264 -5.979 1.00 0.00 C ATOM 518 C GLU B 31 -5.140 5.686 -5.531 1.00 0.00 C ATOM 519 O GLU B 31 -4.591 4.799 -6.154 1.00 0.00 O ATOM 520 CB GLU B 31 -6.252 7.450 -6.923 1.00 0.00 C ATOM 521 CG GLU B 31 -5.268 8.438 -6.287 1.00 0.00 C ATOM 522 CD GLU B 31 -5.345 9.783 -7.012 1.00 0.00 C ATOM 523 OE1 GLU B 31 -6.447 10.199 -7.333 1.00 0.00 O ATOM 524 OE2 GLU B 31 -4.302 10.375 -7.232 1.00 0.00 O ATOM 0 H GLU B 31 -7.635 7.657 -4.849 1.00 0.00 H new ATOM 0 HA GLU B 31 -7.046 5.495 -6.506 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -5.861 7.096 -7.877 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -7.198 7.949 -7.132 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -5.502 8.570 -5.231 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -4.254 8.042 -6.342 1.00 0.00 H new ATOM 531 N PHE B 32 -4.614 6.182 -4.450 1.00 0.00 N ATOM 532 CA PHE B 32 -3.309 5.665 -3.946 1.00 0.00 C ATOM 533 C PHE B 32 -3.554 4.407 -3.120 1.00 0.00 C ATOM 534 O PHE B 32 -2.778 3.477 -3.138 1.00 0.00 O ATOM 535 CB PHE B 32 -2.635 6.729 -3.061 1.00 0.00 C ATOM 536 CG PHE B 32 -1.132 6.548 -3.065 1.00 0.00 C ATOM 537 CD1 PHE B 32 -0.564 5.444 -2.424 1.00 0.00 C ATOM 538 CD2 PHE B 32 -0.310 7.492 -3.700 1.00 0.00 C ATOM 539 CE1 PHE B 32 0.831 5.283 -2.418 1.00 0.00 C ATOM 540 CE2 PHE B 32 1.079 7.329 -3.694 1.00 0.00 C ATOM 541 CZ PHE B 32 1.649 6.225 -3.054 1.00 0.00 C ATOM 0 H PHE B 32 -5.031 6.926 -3.890 1.00 0.00 H new ATOM 0 HA PHE B 32 -2.660 5.434 -4.791 1.00 0.00 H new ATOM 0 HB2 PHE B 32 -2.888 7.725 -3.423 1.00 0.00 H new ATOM 0 HB3 PHE B 32 -3.013 6.655 -2.041 1.00 0.00 H new ATOM 0 HD1 PHE B 32 -1.196 4.717 -1.935 1.00 0.00 H new ATOM 0 HD2 PHE B 32 -0.751 8.345 -4.194 1.00 0.00 H new ATOM 0 HE1 PHE B 32 1.274 4.432 -1.922 1.00 0.00 H new ATOM 0 HE2 PHE B 32 1.711 8.056 -4.183 1.00 0.00 H new ATOM 0 HZ PHE B 32 2.722 6.098 -3.050 1.00 0.00 H new ATOM 551 N ALA B 33 -4.628 4.397 -2.387 1.00 0.00 N ATOM 552 CA ALA B 33 -4.955 3.231 -1.514 1.00 0.00 C ATOM 553 C ALA B 33 -4.664 1.913 -2.232 1.00 0.00 C ATOM 554 O ALA B 33 -4.274 0.942 -1.611 1.00 0.00 O ATOM 555 CB ALA B 33 -6.436 3.281 -1.140 1.00 0.00 C ATOM 0 H ALA B 33 -5.306 5.158 -2.353 1.00 0.00 H new ATOM 0 HA ALA B 33 -4.336 3.284 -0.618 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -6.679 2.431 -0.502 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -6.645 4.207 -0.605 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -7.041 3.240 -2.045 1.00 0.00 H new ATOM 561 N LYS B 34 -4.860 1.848 -3.522 1.00 0.00 N ATOM 562 CA LYS B 34 -4.587 0.569 -4.248 1.00 0.00 C ATOM 563 C LYS B 34 -3.138 0.495 -4.731 1.00 0.00 C ATOM 564 O LYS B 34 -2.565 -0.572 -4.790 1.00 0.00 O ATOM 565 CB LYS B 34 -5.544 0.431 -5.433 1.00 0.00 C ATOM 566 CG LYS B 34 -5.357 1.618 -6.381 1.00 0.00 C ATOM 567 CD LYS B 34 -6.359 1.513 -7.533 1.00 0.00 C ATOM 568 CE LYS B 34 -6.131 2.663 -8.518 1.00 0.00 C ATOM 569 NZ LYS B 34 -6.823 2.361 -9.802 1.00 0.00 N ATOM 0 H LYS B 34 -5.195 2.617 -4.102 1.00 0.00 H new ATOM 0 HA LYS B 34 -4.747 -0.255 -3.552 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -5.354 -0.503 -5.961 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -6.574 0.393 -5.080 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -5.503 2.554 -5.842 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -4.339 1.630 -6.770 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -6.244 0.556 -8.042 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -7.378 1.548 -7.147 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -6.509 3.595 -8.099 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -5.064 2.801 -8.691 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -6.669 3.142 -10.472 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -6.442 1.480 -10.203 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -7.842 2.250 -9.629 1.00 0.00 H new ATOM 583 N PHE B 35 -2.522 1.603 -5.068 1.00 0.00 N ATOM 584 CA PHE B 35 -1.099 1.550 -5.522 1.00 0.00 C ATOM 585 C PHE B 35 -0.320 0.706 -4.505 1.00 0.00 C ATOM 586 O PHE B 35 0.764 0.216 -4.751 1.00 0.00 O ATOM 587 CB PHE B 35 -0.549 2.990 -5.565 1.00 0.00 C ATOM 588 CG PHE B 35 -0.294 3.419 -6.990 1.00 0.00 C ATOM 589 CD1 PHE B 35 -1.332 3.929 -7.778 1.00 0.00 C ATOM 590 CD2 PHE B 35 0.984 3.299 -7.512 1.00 0.00 C ATOM 591 CE1 PHE B 35 -1.078 4.320 -9.098 1.00 0.00 C ATOM 592 CE2 PHE B 35 1.248 3.687 -8.830 1.00 0.00 C ATOM 593 CZ PHE B 35 0.215 4.198 -9.625 1.00 0.00 C ATOM 0 H PHE B 35 -2.940 2.533 -5.048 1.00 0.00 H new ATOM 0 HA PHE B 35 -1.006 1.107 -6.514 1.00 0.00 H new ATOM 0 HB2 PHE B 35 -1.260 3.671 -5.096 1.00 0.00 H new ATOM 0 HB3 PHE B 35 0.376 3.049 -4.991 1.00 0.00 H new ATOM 0 HD1 PHE B 35 -2.327 4.021 -7.369 1.00 0.00 H new ATOM 0 HD2 PHE B 35 1.780 2.904 -6.898 1.00 0.00 H new ATOM 0 HE1 PHE B 35 -1.876 4.715 -9.709 1.00 0.00 H new ATOM 0 HE2 PHE B 35 2.246 3.593 -9.233 1.00 0.00 H new ATOM 0 HZ PHE B 35 0.414 4.498 -10.643 1.00 0.00 H new ATOM 603 N GLU B 36 -0.913 0.554 -3.367 1.00 0.00 N ATOM 604 CA GLU B 36 -0.330 -0.231 -2.260 1.00 0.00 C ATOM 605 C GLU B 36 -0.516 -1.720 -2.529 1.00 0.00 C ATOM 606 O GLU B 36 0.289 -2.541 -2.137 1.00 0.00 O ATOM 607 CB GLU B 36 -1.095 0.125 -0.980 1.00 0.00 C ATOM 608 CG GLU B 36 -1.454 1.592 -0.974 1.00 0.00 C ATOM 609 CD GLU B 36 -0.199 2.432 -1.186 1.00 0.00 C ATOM 610 OE1 GLU B 36 0.391 2.315 -2.248 1.00 0.00 O ATOM 611 OE2 GLU B 36 0.152 3.177 -0.287 1.00 0.00 O ATOM 0 H GLU B 36 -1.822 0.962 -3.149 1.00 0.00 H new ATOM 0 HA GLU B 36 0.733 -0.008 -2.165 1.00 0.00 H new ATOM 0 HB2 GLU B 36 -2.000 -0.478 -0.910 1.00 0.00 H new ATOM 0 HB3 GLU B 36 -0.486 -0.111 -0.107 1.00 0.00 H new ATOM 0 HG2 GLU B 36 -2.180 1.801 -1.760 1.00 0.00 H new ATOM 0 HG3 GLU B 36 -1.924 1.857 -0.027 1.00 0.00 H new ATOM 618 N GLU B 37 -1.589 -2.074 -3.178 1.00 0.00 N ATOM 619 CA GLU B 37 -1.846 -3.508 -3.453 1.00 0.00 C ATOM 620 C GLU B 37 -1.122 -3.883 -4.734 1.00 0.00 C ATOM 621 O GLU B 37 -0.451 -4.891 -4.830 1.00 0.00 O ATOM 622 CB GLU B 37 -3.349 -3.736 -3.626 1.00 0.00 C ATOM 623 CG GLU B 37 -3.630 -5.235 -3.750 1.00 0.00 C ATOM 624 CD GLU B 37 -5.140 -5.467 -3.843 1.00 0.00 C ATOM 625 OE1 GLU B 37 -5.749 -4.920 -4.747 1.00 0.00 O ATOM 626 OE2 GLU B 37 -5.661 -6.186 -3.006 1.00 0.00 O ATOM 0 H GLU B 37 -2.298 -1.430 -3.529 1.00 0.00 H new ATOM 0 HA GLU B 37 -1.489 -4.121 -2.625 1.00 0.00 H new ATOM 0 HB2 GLU B 37 -3.890 -3.324 -2.774 1.00 0.00 H new ATOM 0 HB3 GLU B 37 -3.706 -3.214 -4.514 1.00 0.00 H new ATOM 0 HG2 GLU B 37 -3.135 -5.636 -4.634 1.00 0.00 H new ATOM 0 HG3 GLU B 37 -3.223 -5.764 -2.889 1.00 0.00 H new ATOM 633 N GLU B 38 -1.263 -3.047 -5.713 1.00 0.00 N ATOM 634 CA GLU B 38 -0.611 -3.268 -7.025 1.00 0.00 C ATOM 635 C GLU B 38 0.841 -3.722 -6.812 1.00 0.00 C ATOM 636 O GLU B 38 1.369 -4.513 -7.566 1.00 0.00 O ATOM 637 CB GLU B 38 -0.657 -1.926 -7.783 1.00 0.00 C ATOM 638 CG GLU B 38 -1.778 -1.937 -8.833 1.00 0.00 C ATOM 639 CD GLU B 38 -1.978 -0.523 -9.381 1.00 0.00 C ATOM 640 OE1 GLU B 38 -1.160 0.329 -9.081 1.00 0.00 O ATOM 641 OE2 GLU B 38 -2.948 -0.317 -10.092 1.00 0.00 O ATOM 0 H GLU B 38 -1.819 -2.194 -5.658 1.00 0.00 H new ATOM 0 HA GLU B 38 -1.121 -4.044 -7.596 1.00 0.00 H new ATOM 0 HB2 GLU B 38 -0.819 -1.110 -7.079 1.00 0.00 H new ATOM 0 HB3 GLU B 38 0.302 -1.743 -8.268 1.00 0.00 H new ATOM 0 HG2 GLU B 38 -1.525 -2.620 -9.644 1.00 0.00 H new ATOM 0 HG3 GLU B 38 -2.704 -2.300 -8.388 1.00 0.00 H new ATOM 648 N ARG B 39 1.486 -3.231 -5.793 1.00 0.00 N ATOM 649 CA ARG B 39 2.896 -3.642 -5.541 1.00 0.00 C ATOM 650 C ARG B 39 2.953 -5.154 -5.347 1.00 0.00 C ATOM 651 O ARG B 39 3.606 -5.868 -6.082 1.00 0.00 O ATOM 652 CB ARG B 39 3.400 -2.960 -4.269 1.00 0.00 C ATOM 653 CG ARG B 39 4.916 -3.132 -4.169 1.00 0.00 C ATOM 654 CD ARG B 39 5.451 -2.321 -2.985 1.00 0.00 C ATOM 655 NE ARG B 39 6.931 -2.184 -3.109 1.00 0.00 N ATOM 656 CZ ARG B 39 7.568 -1.301 -2.389 1.00 0.00 C ATOM 657 NH1 ARG B 39 6.911 -0.540 -1.557 1.00 0.00 N ATOM 658 NH2 ARG B 39 8.862 -1.180 -2.500 1.00 0.00 N ATOM 0 H ARG B 39 1.100 -2.564 -5.124 1.00 0.00 H new ATOM 0 HA ARG B 39 3.517 -3.353 -6.389 1.00 0.00 H new ATOM 0 HB2 ARG B 39 3.143 -1.901 -4.284 1.00 0.00 H new ATOM 0 HB3 ARG B 39 2.915 -3.393 -3.394 1.00 0.00 H new ATOM 0 HG2 ARG B 39 5.164 -4.186 -4.042 1.00 0.00 H new ATOM 0 HG3 ARG B 39 5.391 -2.801 -5.093 1.00 0.00 H new ATOM 0 HD2 ARG B 39 4.984 -1.336 -2.963 1.00 0.00 H new ATOM 0 HD3 ARG B 39 5.197 -2.815 -2.047 1.00 0.00 H new ATOM 0 HE ARG B 39 7.446 -2.781 -3.757 1.00 0.00 H new ATOM 0 HH11 ARG B 39 5.899 -0.635 -1.469 1.00 0.00 H new ATOM 0 HH12 ARG B 39 7.409 0.150 -0.995 1.00 0.00 H new ATOM 0 HH21 ARG B 39 9.376 -1.775 -3.149 1.00 0.00 H new ATOM 0 HH22 ARG B 39 9.360 -0.490 -1.937 1.00 0.00 H new