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 Set 1.1: B 27 HIS : no HE2:sc= -25.5! C(o=-27!,f=-36!) USER MOD Set 1.2: B 30 LYS NZ :NH3+ -149:sc= -1.16 (180deg=-2.92!) USER MOD Single : A 1 LYS N :NH3+ -156:sc= -0.208 (180deg=-1.49) USER MOD Single : A 1 LYS NZ :NH3+ -112:sc= -2.08 (180deg=-3.73!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -1.82 X(o=-1.8,f=-1.9) USER MOD Single : B 21 LYS NZ :NH3+ 159:sc= -0.0893 (180deg=-0.644) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 34 LYS NZ :NH3+ -154:sc= -0.238 (180deg=-1.36!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -21.290 6.157 -4.312 1.00 1.61 N ATOM 2 CA LYS A 1 -21.794 7.449 -3.766 1.00 0.97 C ATOM 3 C LYS A 1 -21.692 8.531 -4.844 1.00 0.57 C ATOM 4 O LYS A 1 -22.533 9.403 -4.943 1.00 1.10 O ATOM 5 CB LYS A 1 -20.955 7.850 -2.549 1.00 1.90 C ATOM 6 CG LYS A 1 -20.770 6.635 -1.636 1.00 1.99 C ATOM 7 CD LYS A 1 -19.973 7.038 -0.386 1.00 2.41 C ATOM 8 CE LYS A 1 -20.783 8.021 0.477 1.00 3.14 C ATOM 9 NZ LYS A 1 -20.498 9.416 0.039 1.00 3.88 N ATOM 0 H1 LYS A 1 -21.710 5.368 -3.780 1.00 1.61 H new ATOM 0 H2 LYS A 1 -21.553 6.078 -5.315 1.00 1.61 H new ATOM 0 H3 LYS A 1 -20.254 6.122 -4.222 1.00 1.61 H new ATOM 0 HA LYS A 1 -22.835 7.338 -3.464 1.00 0.97 H new ATOM 0 HB2 LYS A 1 -19.985 8.228 -2.871 1.00 1.90 H new ATOM 0 HB3 LYS A 1 -21.446 8.656 -2.005 1.00 1.90 H new ATOM 0 HG2 LYS A 1 -21.742 6.236 -1.346 1.00 1.99 H new ATOM 0 HG3 LYS A 1 -20.247 5.843 -2.172 1.00 1.99 H new ATOM 0 HD2 LYS A 1 -19.727 6.151 0.197 1.00 2.41 H new ATOM 0 HD3 LYS A 1 -19.029 7.497 -0.682 1.00 2.41 H new ATOM 0 HE2 LYS A 1 -21.848 7.810 0.385 1.00 3.14 H new ATOM 0 HE3 LYS A 1 -20.523 7.898 1.528 1.00 3.14 H new ATOM 0 HZ1 LYS A 1 -19.974 9.914 0.786 1.00 3.88 H new ATOM 0 HZ2 LYS A 1 -19.927 9.397 -0.830 1.00 3.88 H new ATOM 0 HZ3 LYS A 1 -21.393 9.912 -0.145 1.00 3.88 H new ATOM 25 N VAL A 2 -20.672 8.480 -5.658 1.00 0.65 N ATOM 26 CA VAL A 2 -20.521 9.500 -6.734 1.00 0.45 C ATOM 27 C VAL A 2 -19.548 8.975 -7.793 1.00 0.47 C ATOM 28 O VAL A 2 -19.897 8.146 -8.613 1.00 0.88 O ATOM 29 CB VAL A 2 -20.001 10.819 -6.124 1.00 0.73 C ATOM 30 CG1 VAL A 2 -18.847 10.534 -5.131 1.00 1.03 C ATOM 31 CG2 VAL A 2 -19.533 11.794 -7.246 1.00 1.00 C ATOM 0 H VAL A 2 -19.936 7.775 -5.624 1.00 0.65 H new ATOM 0 HA VAL A 2 -21.485 9.691 -7.205 1.00 0.45 H new ATOM 0 HB VAL A 2 -20.816 11.294 -5.578 1.00 0.73 H new ATOM 0 HG11 VAL A 2 -18.490 11.473 -4.709 1.00 1.03 H new ATOM 0 HG12 VAL A 2 -19.208 9.889 -4.329 1.00 1.03 H new ATOM 0 HG13 VAL A 2 -18.030 10.038 -5.655 1.00 1.03 H new ATOM 0 HG21 VAL A 2 -19.170 12.718 -6.797 1.00 1.00 H new ATOM 0 HG22 VAL A 2 -18.731 11.330 -7.820 1.00 1.00 H new ATOM 0 HG23 VAL A 2 -20.370 12.017 -7.907 1.00 1.00 H new ATOM 41 N GLY A 3 -18.333 9.436 -7.784 1.00 0.41 N ATOM 42 CA GLY A 3 -17.356 8.947 -8.788 1.00 0.54 C ATOM 43 C GLY A 3 -17.217 7.435 -8.643 1.00 0.41 C ATOM 44 O GLY A 3 -16.984 6.730 -9.604 1.00 0.45 O ATOM 0 H GLY A 3 -17.975 10.129 -7.126 1.00 0.41 H new ATOM 0 HA2 GLY A 3 -17.690 9.200 -9.794 1.00 0.54 H new ATOM 0 HA3 GLY A 3 -16.390 9.431 -8.641 1.00 0.54 H new ATOM 48 N PHE A 4 -17.373 6.934 -7.441 1.00 0.38 N ATOM 49 CA PHE A 4 -17.258 5.461 -7.204 1.00 0.44 C ATOM 50 C PHE A 4 -17.933 4.694 -8.342 1.00 0.47 C ATOM 51 O PHE A 4 -17.330 3.852 -8.983 1.00 0.68 O ATOM 52 CB PHE A 4 -17.944 5.105 -5.881 1.00 0.57 C ATOM 53 CG PHE A 4 -17.078 5.538 -4.722 1.00 0.70 C ATOM 54 CD1 PHE A 4 -16.071 4.688 -4.249 1.00 1.56 C ATOM 55 CD2 PHE A 4 -17.283 6.785 -4.122 1.00 1.35 C ATOM 56 CE1 PHE A 4 -15.269 5.086 -3.173 1.00 1.74 C ATOM 57 CE2 PHE A 4 -16.480 7.184 -3.045 1.00 1.52 C ATOM 58 CZ PHE A 4 -15.473 6.334 -2.571 1.00 1.26 C ATOM 0 H PHE A 4 -17.577 7.487 -6.608 1.00 0.38 H new ATOM 0 HA PHE A 4 -16.204 5.188 -7.161 1.00 0.44 H new ATOM 0 HB2 PHE A 4 -18.917 5.594 -5.822 1.00 0.57 H new ATOM 0 HB3 PHE A 4 -18.123 4.031 -5.831 1.00 0.57 H new ATOM 0 HD1 PHE A 4 -15.913 3.726 -4.714 1.00 1.56 H new ATOM 0 HD2 PHE A 4 -18.060 7.440 -4.489 1.00 1.35 H new ATOM 0 HE1 PHE A 4 -14.493 4.431 -2.807 1.00 1.74 H new ATOM 0 HE2 PHE A 4 -16.638 8.146 -2.581 1.00 1.52 H new ATOM 0 HZ PHE A 4 -14.854 6.641 -1.741 1.00 1.26 H new ATOM 68 N PHE A 5 -19.176 4.979 -8.606 1.00 0.45 N ATOM 69 CA PHE A 5 -19.874 4.266 -9.704 1.00 0.59 C ATOM 70 C PHE A 5 -19.244 4.671 -11.043 1.00 0.56 C ATOM 71 O PHE A 5 -19.159 3.883 -11.963 1.00 0.72 O ATOM 72 CB PHE A 5 -21.388 4.587 -9.650 1.00 0.72 C ATOM 73 CG PHE A 5 -21.743 5.765 -10.534 1.00 0.73 C ATOM 74 CD1 PHE A 5 -21.789 5.601 -11.920 1.00 1.48 C ATOM 75 CD2 PHE A 5 -22.038 7.010 -9.965 1.00 1.39 C ATOM 76 CE1 PHE A 5 -22.128 6.680 -12.743 1.00 1.65 C ATOM 77 CE2 PHE A 5 -22.375 8.092 -10.787 1.00 1.44 C ATOM 78 CZ PHE A 5 -22.420 7.926 -12.176 1.00 1.10 C ATOM 0 H PHE A 5 -19.735 5.673 -8.110 1.00 0.45 H new ATOM 0 HA PHE A 5 -19.765 3.187 -9.593 1.00 0.59 H new ATOM 0 HB2 PHE A 5 -21.957 3.712 -9.964 1.00 0.72 H new ATOM 0 HB3 PHE A 5 -21.678 4.803 -8.622 1.00 0.72 H new ATOM 0 HD1 PHE A 5 -21.563 4.640 -12.357 1.00 1.48 H new ATOM 0 HD2 PHE A 5 -22.006 7.135 -8.893 1.00 1.39 H new ATOM 0 HE1 PHE A 5 -22.164 6.552 -13.815 1.00 1.65 H new ATOM 0 HE2 PHE A 5 -22.600 9.054 -10.350 1.00 1.44 H new ATOM 0 HZ PHE A 5 -22.680 8.760 -12.811 1.00 1.10 H new ATOM 88 N LYS A 6 -18.794 5.895 -11.156 1.00 0.47 N ATOM 89 CA LYS A 6 -18.163 6.349 -12.434 1.00 0.55 C ATOM 90 C LYS A 6 -16.641 6.190 -12.342 1.00 0.47 C ATOM 91 O LYS A 6 -15.894 7.069 -12.726 1.00 0.56 O ATOM 92 CB LYS A 6 -18.507 7.827 -12.673 1.00 0.71 C ATOM 93 CG LYS A 6 -18.211 8.212 -14.138 1.00 1.24 C ATOM 94 CD LYS A 6 -19.429 7.915 -15.022 1.00 1.40 C ATOM 95 CE LYS A 6 -19.061 8.144 -16.490 1.00 1.81 C ATOM 96 NZ LYS A 6 -20.198 7.722 -17.357 1.00 2.26 N ATOM 0 H LYS A 6 -18.836 6.600 -10.420 1.00 0.47 H new ATOM 0 HA LYS A 6 -18.540 5.745 -13.259 1.00 0.55 H new ATOM 0 HB2 LYS A 6 -19.559 8.004 -12.448 1.00 0.71 H new ATOM 0 HB3 LYS A 6 -17.926 8.457 -11.999 1.00 0.71 H new ATOM 0 HG2 LYS A 6 -17.958 9.270 -14.199 1.00 1.24 H new ATOM 0 HG3 LYS A 6 -17.346 7.656 -14.500 1.00 1.24 H new ATOM 0 HD2 LYS A 6 -19.757 6.886 -14.874 1.00 1.40 H new ATOM 0 HD3 LYS A 6 -20.262 8.559 -14.740 1.00 1.40 H new ATOM 0 HE2 LYS A 6 -18.831 9.196 -16.659 1.00 1.81 H new ATOM 0 HE3 LYS A 6 -18.165 7.577 -16.745 1.00 1.81 H new ATOM 0 HZ1 LYS A 6 -19.950 7.877 -18.355 1.00 2.26 H new ATOM 0 HZ2 LYS A 6 -20.397 6.713 -17.202 1.00 2.26 H new ATOM 0 HZ3 LYS A 6 -21.042 8.281 -17.119 1.00 2.26 H new ATOM 110 N ARG A 7 -16.171 5.078 -11.834 1.00 0.52 N ATOM 111 CA ARG A 7 -14.691 4.874 -11.718 1.00 0.56 C ATOM 112 C ARG A 7 -14.350 3.383 -11.830 1.00 0.59 C ATOM 113 O ARG A 7 -13.228 3.026 -12.128 1.00 0.71 O ATOM 114 CB ARG A 7 -14.209 5.427 -10.361 1.00 0.76 C ATOM 115 CG ARG A 7 -12.713 5.813 -10.412 1.00 1.21 C ATOM 116 CD ARG A 7 -11.803 4.560 -10.385 1.00 1.68 C ATOM 117 NE ARG A 7 -10.684 4.754 -9.402 1.00 2.21 N ATOM 118 CZ ARG A 7 -9.995 5.869 -9.355 1.00 2.78 C ATOM 119 NH1 ARG A 7 -10.207 6.822 -10.221 1.00 3.15 N ATOM 120 NH2 ARG A 7 -9.069 6.017 -8.448 1.00 3.45 N ATOM 0 H ARG A 7 -16.744 4.305 -11.496 1.00 0.52 H new ATOM 0 HA ARG A 7 -14.189 5.404 -12.527 1.00 0.56 H new ATOM 0 HB2 ARG A 7 -14.803 6.300 -10.090 1.00 0.76 H new ATOM 0 HB3 ARG A 7 -14.368 4.679 -9.584 1.00 0.76 H new ATOM 0 HG2 ARG A 7 -12.515 6.388 -11.316 1.00 1.21 H new ATOM 0 HG3 ARG A 7 -12.473 6.457 -9.566 1.00 1.21 H new ATOM 0 HD2 ARG A 7 -12.388 3.682 -10.112 1.00 1.68 H new ATOM 0 HD3 ARG A 7 -11.396 4.375 -11.379 1.00 1.68 H new ATOM 0 HE ARG A 7 -10.454 4.000 -8.755 1.00 2.21 H new ATOM 0 HH11 ARG A 7 -10.915 6.705 -10.945 1.00 3.15 H new ATOM 0 HH12 ARG A 7 -9.664 7.684 -10.173 1.00 3.15 H new ATOM 0 HH21 ARG A 7 -8.884 5.268 -7.781 1.00 3.45 H new ATOM 0 HH22 ARG A 7 -8.530 6.882 -8.406 1.00 3.45 H new ATOM 134 N ASN A 8 -15.299 2.504 -11.597 1.00 0.59 N ATOM 135 CA ASN A 8 -14.999 1.036 -11.692 1.00 0.68 C ATOM 136 C ASN A 8 -16.165 0.288 -12.358 1.00 0.60 C ATOM 137 O ASN A 8 -16.040 -0.866 -12.716 1.00 0.62 O ATOM 138 CB ASN A 8 -14.768 0.477 -10.276 1.00 0.91 C ATOM 139 CG ASN A 8 -14.197 1.569 -9.376 1.00 1.63 C ATOM 140 OD1 ASN A 8 -13.005 1.634 -9.153 1.00 2.44 O ATOM 141 ND2 ASN A 8 -15.011 2.429 -8.846 1.00 1.47 N ATOM 0 H ASN A 8 -16.260 2.736 -11.347 1.00 0.59 H new ATOM 0 HA ASN A 8 -14.105 0.894 -12.300 1.00 0.68 H new ATOM 0 HB2 ASN A 8 -15.707 0.107 -9.864 1.00 0.91 H new ATOM 0 HB3 ASN A 8 -14.082 -0.369 -10.317 1.00 0.91 H new ATOM 0 HD21 ASN A 8 -14.651 3.165 -8.238 1.00 1.47 H new ATOM 0 HD22 ASN A 8 -16.011 2.369 -9.037 1.00 1.47 H new ATOM 148 N ARG A 9 -17.297 0.920 -12.517 1.00 0.66 N ATOM 149 CA ARG A 9 -18.457 0.237 -13.141 1.00 0.76 C ATOM 150 C ARG A 9 -18.458 0.336 -14.688 1.00 0.57 C ATOM 151 O ARG A 9 -18.965 -0.564 -15.328 1.00 0.61 O ATOM 152 CB ARG A 9 -19.735 0.863 -12.596 1.00 1.15 C ATOM 153 CG ARG A 9 -19.696 0.869 -11.063 1.00 1.16 C ATOM 154 CD ARG A 9 -19.659 -0.569 -10.524 1.00 1.56 C ATOM 155 NE ARG A 9 -18.247 -1.039 -10.474 1.00 1.99 N ATOM 156 CZ ARG A 9 -17.936 -2.106 -9.788 1.00 2.90 C ATOM 157 NH1 ARG A 9 -18.862 -2.757 -9.136 1.00 3.37 N ATOM 158 NH2 ARG A 9 -16.700 -2.519 -9.752 1.00 3.67 N ATOM 0 H ARG A 9 -17.465 1.887 -12.238 1.00 0.66 H new ATOM 0 HA ARG A 9 -18.392 -0.822 -12.892 1.00 0.76 H new ATOM 0 HB2 ARG A 9 -19.841 1.881 -12.970 1.00 1.15 H new ATOM 0 HB3 ARG A 9 -20.603 0.303 -12.945 1.00 1.15 H new ATOM 0 HG2 ARG A 9 -18.819 1.417 -10.717 1.00 1.16 H new ATOM 0 HG3 ARG A 9 -20.571 1.388 -10.672 1.00 1.16 H new ATOM 0 HD2 ARG A 9 -20.103 -0.608 -9.529 1.00 1.56 H new ATOM 0 HD3 ARG A 9 -20.250 -1.225 -11.163 1.00 1.56 H new ATOM 0 HE ARG A 9 -17.522 -0.527 -10.976 1.00 1.99 H new ATOM 0 HH11 ARG A 9 -19.829 -2.432 -9.163 1.00 3.37 H new ATOM 0 HH12 ARG A 9 -18.619 -3.590 -8.600 1.00 3.37 H new ATOM 0 HH21 ARG A 9 -15.977 -2.009 -10.259 1.00 3.67 H new ATOM 0 HH22 ARG A 9 -16.456 -3.352 -9.217 1.00 3.67 H new ATOM 172 N PRO A 10 -17.935 1.408 -15.276 1.00 0.48 N ATOM 173 CA PRO A 10 -17.957 1.537 -16.750 1.00 0.50 C ATOM 174 C PRO A 10 -17.284 0.343 -17.471 1.00 0.48 C ATOM 175 O PRO A 10 -17.834 -0.151 -18.435 1.00 0.62 O ATOM 176 CB PRO A 10 -17.254 2.880 -17.057 1.00 0.58 C ATOM 177 CG PRO A 10 -16.941 3.561 -15.693 1.00 0.57 C ATOM 178 CD PRO A 10 -17.306 2.557 -14.571 1.00 0.53 C ATOM 0 HA PRO A 10 -18.980 1.525 -17.126 1.00 0.50 H new ATOM 0 HB2 PRO A 10 -16.337 2.713 -17.623 1.00 0.58 H new ATOM 0 HB3 PRO A 10 -17.894 3.518 -17.667 1.00 0.58 H new ATOM 0 HG2 PRO A 10 -15.887 3.834 -15.634 1.00 0.57 H new ATOM 0 HG3 PRO A 10 -17.515 4.481 -15.584 1.00 0.57 H new ATOM 0 HD2 PRO A 10 -16.421 2.244 -14.017 1.00 0.53 H new ATOM 0 HD3 PRO A 10 -17.992 3.002 -13.850 1.00 0.53 H new ATOM 186 N PRO A 11 -16.123 -0.098 -17.022 1.00 0.44 N ATOM 187 CA PRO A 11 -15.436 -1.226 -17.682 1.00 0.58 C ATOM 188 C PRO A 11 -16.241 -2.525 -17.495 1.00 0.60 C ATOM 189 O PRO A 11 -15.734 -3.608 -17.706 1.00 0.91 O ATOM 190 CB PRO A 11 -14.054 -1.312 -16.990 1.00 0.66 C ATOM 191 CG PRO A 11 -14.013 -0.207 -15.895 1.00 0.57 C ATOM 192 CD PRO A 11 -15.405 0.463 -15.861 1.00 0.41 C ATOM 0 HA PRO A 11 -15.335 -1.083 -18.758 1.00 0.58 H new ATOM 0 HB2 PRO A 11 -13.907 -2.297 -16.547 1.00 0.66 H new ATOM 0 HB3 PRO A 11 -13.252 -1.165 -17.714 1.00 0.66 H new ATOM 0 HG2 PRO A 11 -13.771 -0.638 -14.924 1.00 0.57 H new ATOM 0 HG3 PRO A 11 -13.239 0.527 -16.120 1.00 0.57 H new ATOM 0 HD2 PRO A 11 -15.927 0.243 -14.930 1.00 0.41 H new ATOM 0 HD3 PRO A 11 -15.324 1.548 -15.933 1.00 0.41 H new ATOM 200 N LEU A 12 -17.488 -2.422 -17.113 1.00 0.55 N ATOM 201 CA LEU A 12 -18.320 -3.641 -16.921 1.00 0.62 C ATOM 202 C LEU A 12 -19.743 -3.221 -16.573 1.00 0.57 C ATOM 203 O LEU A 12 -20.039 -2.816 -15.469 1.00 0.87 O ATOM 204 CB LEU A 12 -17.758 -4.499 -15.783 1.00 0.80 C ATOM 205 CG LEU A 12 -17.611 -3.647 -14.487 1.00 0.87 C ATOM 206 CD1 LEU A 12 -18.552 -4.167 -13.389 1.00 1.13 C ATOM 207 CD2 LEU A 12 -16.171 -3.723 -13.980 1.00 1.05 C ATOM 0 H LEU A 12 -17.965 -1.540 -16.926 1.00 0.55 H new ATOM 0 HA LEU A 12 -18.311 -4.225 -17.841 1.00 0.62 H new ATOM 0 HB2 LEU A 12 -18.418 -5.346 -15.597 1.00 0.80 H new ATOM 0 HB3 LEU A 12 -16.789 -4.907 -16.070 1.00 0.80 H new ATOM 0 HG LEU A 12 -17.871 -2.615 -14.724 1.00 0.87 H new ATOM 0 HD11 LEU A 12 -18.435 -3.559 -12.492 1.00 1.13 H new ATOM 0 HD12 LEU A 12 -19.584 -4.107 -13.736 1.00 1.13 H new ATOM 0 HD13 LEU A 12 -18.306 -5.204 -13.160 1.00 1.13 H new ATOM 0 HD21 LEU A 12 -16.072 -3.126 -13.074 1.00 1.05 H new ATOM 0 HD22 LEU A 12 -15.917 -4.760 -13.761 1.00 1.05 H new ATOM 0 HD23 LEU A 12 -15.496 -3.337 -14.744 1.00 1.05 H new ATOM 219 N GLU A 13 -20.616 -3.303 -17.519 1.00 0.65 N ATOM 220 CA GLU A 13 -22.033 -2.909 -17.287 1.00 0.75 C ATOM 221 C GLU A 13 -22.084 -1.428 -16.930 1.00 0.74 C ATOM 222 O GLU A 13 -21.502 -0.992 -15.957 1.00 0.95 O ATOM 223 CB GLU A 13 -22.642 -3.741 -16.150 1.00 1.03 C ATOM 224 CG GLU A 13 -22.274 -5.216 -16.333 1.00 1.27 C ATOM 225 CD GLU A 13 -22.682 -5.674 -17.734 1.00 1.82 C ATOM 226 OE1 GLU A 13 -23.745 -5.275 -18.181 1.00 2.42 O ATOM 227 OE2 GLU A 13 -21.924 -6.418 -18.336 1.00 2.40 O ATOM 0 H GLU A 13 -20.413 -3.631 -18.463 1.00 0.65 H new ATOM 0 HA GLU A 13 -22.610 -3.092 -18.194 1.00 0.75 H new ATOM 0 HB2 GLU A 13 -22.276 -3.382 -15.188 1.00 1.03 H new ATOM 0 HB3 GLU A 13 -23.726 -3.625 -16.142 1.00 1.03 H new ATOM 0 HG2 GLU A 13 -21.202 -5.355 -16.191 1.00 1.27 H new ATOM 0 HG3 GLU A 13 -22.776 -5.823 -15.580 1.00 1.27 H new ATOM 234 N GLU A 14 -22.766 -0.646 -17.718 1.00 0.68 N ATOM 235 CA GLU A 14 -22.839 0.809 -17.428 1.00 0.89 C ATOM 236 C GLU A 14 -23.770 1.055 -16.239 1.00 0.94 C ATOM 237 O GLU A 14 -23.947 2.174 -15.800 1.00 1.55 O ATOM 238 CB GLU A 14 -23.371 1.555 -18.658 1.00 1.17 C ATOM 239 CG GLU A 14 -22.633 1.081 -19.918 1.00 1.14 C ATOM 240 CD GLU A 14 -23.237 -0.239 -20.408 1.00 1.64 C ATOM 241 OE1 GLU A 14 -24.426 -0.258 -20.684 1.00 2.31 O ATOM 242 OE2 GLU A 14 -22.499 -1.206 -20.499 1.00 2.06 O ATOM 0 H GLU A 14 -23.274 -0.952 -18.548 1.00 0.68 H new ATOM 0 HA GLU A 14 -21.841 1.175 -17.186 1.00 0.89 H new ATOM 0 HB2 GLU A 14 -24.441 1.379 -18.766 1.00 1.17 H new ATOM 0 HB3 GLU A 14 -23.236 2.629 -18.529 1.00 1.17 H new ATOM 0 HG2 GLU A 14 -22.706 1.837 -20.700 1.00 1.14 H new ATOM 0 HG3 GLU A 14 -21.573 0.948 -19.701 1.00 1.14 H new ATOM 249 N ASP A 15 -24.365 0.021 -15.708 1.00 1.07 N ATOM 250 CA ASP A 15 -25.274 0.198 -14.550 1.00 1.20 C ATOM 251 C ASP A 15 -24.529 0.934 -13.434 1.00 1.34 C ATOM 252 O ASP A 15 -23.386 1.318 -13.590 1.00 2.23 O ATOM 253 CB ASP A 15 -25.718 -1.182 -14.061 1.00 1.49 C ATOM 254 CG ASP A 15 -26.810 -1.729 -14.983 1.00 1.87 C ATOM 255 OD1 ASP A 15 -26.648 -1.624 -16.188 1.00 2.50 O ATOM 256 OD2 ASP A 15 -27.789 -2.244 -14.469 1.00 2.03 O ATOM 0 H ASP A 15 -24.257 -0.941 -16.031 1.00 1.07 H new ATOM 0 HA ASP A 15 -26.148 0.781 -14.839 1.00 1.20 H new ATOM 0 HB2 ASP A 15 -24.868 -1.864 -14.044 1.00 1.49 H new ATOM 0 HB3 ASP A 15 -26.092 -1.114 -13.039 1.00 1.49 H new ATOM 261 N ASP A 16 -25.160 1.138 -12.308 1.00 1.38 N ATOM 262 CA ASP A 16 -24.487 1.845 -11.196 1.00 1.96 C ATOM 263 C ASP A 16 -23.692 0.835 -10.373 1.00 2.73 C ATOM 264 O ASP A 16 -22.657 0.358 -10.787 1.00 3.35 O ATOM 265 CB ASP A 16 -25.551 2.506 -10.318 1.00 1.75 C ATOM 266 CG ASP A 16 -26.043 3.794 -10.982 1.00 2.35 C ATOM 267 OD1 ASP A 16 -25.818 3.948 -12.172 1.00 2.63 O ATOM 268 OD2 ASP A 16 -26.636 4.605 -10.290 1.00 3.01 O ATOM 0 H ASP A 16 -26.117 0.841 -12.116 1.00 1.38 H new ATOM 0 HA ASP A 16 -23.810 2.606 -11.585 1.00 1.96 H new ATOM 0 HB2 ASP A 16 -26.386 1.822 -10.166 1.00 1.75 H new ATOM 0 HB3 ASP A 16 -25.137 2.728 -9.334 1.00 1.75 H new ATOM 273 N GLU A 17 -24.177 0.508 -9.209 1.00 2.99 N ATOM 274 CA GLU A 17 -23.468 -0.467 -8.329 1.00 3.97 C ATOM 275 C GLU A 17 -24.482 -1.469 -7.774 1.00 4.44 C ATOM 276 O GLU A 17 -24.299 -2.028 -6.711 1.00 4.39 O ATOM 277 CB GLU A 17 -22.825 0.293 -7.171 1.00 4.23 C ATOM 278 CG GLU A 17 -21.994 1.459 -7.713 1.00 4.26 C ATOM 279 CD GLU A 17 -21.208 2.099 -6.566 1.00 5.23 C ATOM 280 OE1 GLU A 17 -21.642 1.969 -5.433 1.00 5.57 O ATOM 281 OE2 GLU A 17 -20.187 2.706 -6.840 1.00 5.91 O ATOM 0 H GLU A 17 -25.046 0.878 -8.823 1.00 2.99 H new ATOM 0 HA GLU A 17 -22.703 -0.996 -8.896 1.00 3.97 H new ATOM 0 HB2 GLU A 17 -23.596 0.666 -6.497 1.00 4.23 H new ATOM 0 HB3 GLU A 17 -22.192 -0.378 -6.591 1.00 4.23 H new ATOM 0 HG2 GLU A 17 -21.310 1.105 -8.484 1.00 4.26 H new ATOM 0 HG3 GLU A 17 -22.645 2.198 -8.179 1.00 4.26 H new ATOM 327 N LYS B 21 -17.489 19.583 -4.162 1.00 0.00 N ATOM 328 CA LYS B 21 -17.500 18.843 -2.868 1.00 0.00 C ATOM 329 C LYS B 21 -16.156 18.141 -2.669 1.00 0.00 C ATOM 330 O LYS B 21 -15.435 17.884 -3.610 1.00 0.00 O ATOM 331 CB LYS B 21 -18.620 17.801 -2.885 1.00 0.00 C ATOM 332 CG LYS B 21 -19.977 18.506 -2.912 1.00 0.00 C ATOM 333 CD LYS B 21 -21.095 17.462 -2.899 1.00 0.00 C ATOM 334 CE LYS B 21 -22.443 18.160 -2.705 1.00 0.00 C ATOM 335 NZ LYS B 21 -22.483 19.400 -3.532 1.00 0.00 N ATOM 0 HA LYS B 21 -17.668 19.545 -2.051 1.00 0.00 H new ATOM 0 HB2 LYS B 21 -18.517 17.156 -3.757 1.00 0.00 H new ATOM 0 HB3 LYS B 21 -18.549 17.161 -2.005 1.00 0.00 H new ATOM 0 HG2 LYS B 21 -20.072 19.167 -2.051 1.00 0.00 H new ATOM 0 HG3 LYS B 21 -20.057 19.129 -3.803 1.00 0.00 H new ATOM 0 HD2 LYS B 21 -21.095 16.902 -3.834 1.00 0.00 H new ATOM 0 HD3 LYS B 21 -20.927 16.743 -2.097 1.00 0.00 H new ATOM 0 HE2 LYS B 21 -23.255 17.492 -2.992 1.00 0.00 H new ATOM 0 HE3 LYS B 21 -22.589 18.406 -1.653 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 -23.472 19.680 -3.691 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 -21.982 20.165 -3.036 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 -22.022 19.222 -4.447 1.00 0.00 H new ATOM 351 N LEU B 22 -15.822 17.814 -1.449 1.00 0.00 N ATOM 352 CA LEU B 22 -14.531 17.105 -1.182 1.00 0.00 C ATOM 353 C LEU B 22 -14.774 15.611 -1.338 1.00 0.00 C ATOM 354 O LEU B 22 -13.892 14.840 -1.655 1.00 0.00 O ATOM 355 CB LEU B 22 -14.033 17.423 0.240 1.00 0.00 C ATOM 356 CG LEU B 22 -15.136 17.138 1.301 1.00 0.00 C ATOM 357 CD1 LEU B 22 -14.995 15.720 1.877 1.00 0.00 C ATOM 358 CD2 LEU B 22 -15.018 18.145 2.455 1.00 0.00 C ATOM 0 H LEU B 22 -16.387 18.007 -0.622 1.00 0.00 H new ATOM 0 HA LEU B 22 -13.766 17.435 -1.885 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -13.149 16.824 0.461 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -13.732 18.469 0.297 1.00 0.00 H new ATOM 0 HG LEU B 22 -16.105 17.231 0.810 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -15.778 15.548 2.615 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -15.088 14.990 1.073 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -14.019 15.615 2.352 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -15.792 17.942 3.195 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -14.037 18.052 2.921 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -15.142 19.157 2.069 1.00 0.00 H new ATOM 370 N LEU B 23 -15.992 15.230 -1.128 1.00 0.00 N ATOM 371 CA LEU B 23 -16.418 13.809 -1.243 1.00 0.00 C ATOM 372 C LEU B 23 -15.810 13.186 -2.512 1.00 0.00 C ATOM 373 O LEU B 23 -15.767 11.984 -2.674 1.00 0.00 O ATOM 374 CB LEU B 23 -17.961 13.842 -1.286 1.00 0.00 C ATOM 375 CG LEU B 23 -18.570 12.682 -2.079 1.00 0.00 C ATOM 376 CD1 LEU B 23 -18.392 11.375 -1.301 1.00 0.00 C ATOM 377 CD2 LEU B 23 -20.061 12.967 -2.257 1.00 0.00 C ATOM 0 H LEU B 23 -16.745 15.869 -0.870 1.00 0.00 H new ATOM 0 HA LEU B 23 -16.076 13.195 -0.410 1.00 0.00 H new ATOM 0 HB2 LEU B 23 -18.347 13.818 -0.267 1.00 0.00 H new ATOM 0 HB3 LEU B 23 -18.285 14.784 -1.727 1.00 0.00 H new ATOM 0 HG LEU B 23 -18.079 12.586 -3.047 1.00 0.00 H new ATOM 0 HD11 LEU B 23 -18.827 10.552 -1.868 1.00 0.00 H new ATOM 0 HD12 LEU B 23 -17.330 11.187 -1.144 1.00 0.00 H new ATOM 0 HD13 LEU B 23 -18.893 11.455 -0.336 1.00 0.00 H new ATOM 0 HD21 LEU B 23 -20.522 12.155 -2.820 1.00 0.00 H new ATOM 0 HD22 LEU B 23 -20.536 13.046 -1.279 1.00 0.00 H new ATOM 0 HD23 LEU B 23 -20.190 13.904 -2.799 1.00 0.00 H new ATOM 389 N ILE B 24 -15.338 14.002 -3.401 1.00 0.00 N ATOM 390 CA ILE B 24 -14.724 13.508 -4.665 1.00 0.00 C ATOM 391 C ILE B 24 -13.221 13.406 -4.445 1.00 0.00 C ATOM 392 O ILE B 24 -12.578 12.439 -4.806 1.00 0.00 O ATOM 393 CB ILE B 24 -15.038 14.491 -5.806 1.00 0.00 C ATOM 394 CG1 ILE B 24 -14.209 15.777 -5.646 1.00 0.00 C ATOM 395 CG2 ILE B 24 -16.532 14.831 -5.775 1.00 0.00 C ATOM 396 CD1 ILE B 24 -14.723 16.856 -6.605 1.00 0.00 C ATOM 0 H ILE B 24 -15.350 15.018 -3.306 1.00 0.00 H new ATOM 0 HA ILE B 24 -15.125 12.531 -4.937 1.00 0.00 H new ATOM 0 HB ILE B 24 -14.783 14.030 -6.760 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -14.271 16.134 -4.618 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -13.158 15.570 -5.849 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -16.763 15.528 -6.581 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -17.115 13.919 -5.905 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -16.781 15.288 -4.817 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -14.130 17.763 -6.484 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -14.638 16.501 -7.632 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -15.768 17.073 -6.382 1.00 0.00 H new ATOM 408 N THR B 25 -12.676 14.409 -3.828 1.00 0.00 N ATOM 409 CA THR B 25 -11.226 14.428 -3.531 1.00 0.00 C ATOM 410 C THR B 25 -10.924 13.274 -2.571 1.00 0.00 C ATOM 411 O THR B 25 -10.077 12.443 -2.835 1.00 0.00 O ATOM 412 CB THR B 25 -10.879 15.785 -2.895 1.00 0.00 C ATOM 413 OG1 THR B 25 -10.676 16.744 -3.924 1.00 0.00 O ATOM 414 CG2 THR B 25 -9.610 15.679 -2.048 1.00 0.00 C ATOM 0 H THR B 25 -13.186 15.233 -3.511 1.00 0.00 H new ATOM 0 HA THR B 25 -10.628 14.304 -4.434 1.00 0.00 H new ATOM 0 HB THR B 25 -11.704 16.090 -2.251 1.00 0.00 H new ATOM 0 HG1 THR B 25 -10.456 17.611 -3.524 1.00 0.00 H new ATOM 0 HG21 THR B 25 -9.384 16.650 -1.608 1.00 0.00 H new ATOM 0 HG22 THR B 25 -9.762 14.948 -1.254 1.00 0.00 H new ATOM 0 HG23 THR B 25 -8.778 15.363 -2.677 1.00 0.00 H new ATOM 422 N ILE B 26 -11.624 13.199 -1.469 1.00 0.00 N ATOM 423 CA ILE B 26 -11.375 12.075 -0.531 1.00 0.00 C ATOM 424 C ILE B 26 -11.678 10.787 -1.283 1.00 0.00 C ATOM 425 O ILE B 26 -11.089 9.755 -1.028 1.00 0.00 O ATOM 426 CB ILE B 26 -12.258 12.224 0.740 1.00 0.00 C ATOM 427 CG1 ILE B 26 -12.650 10.838 1.334 1.00 0.00 C ATOM 428 CG2 ILE B 26 -13.511 13.042 0.409 1.00 0.00 C ATOM 429 CD1 ILE B 26 -13.915 10.253 0.666 1.00 0.00 C ATOM 0 H ILE B 26 -12.347 13.860 -1.184 1.00 0.00 H new ATOM 0 HA ILE B 26 -10.340 12.068 -0.190 1.00 0.00 H new ATOM 0 HB ILE B 26 -11.676 12.749 1.498 1.00 0.00 H new ATOM 0 HG12 ILE B 26 -11.820 10.143 1.208 1.00 0.00 H new ATOM 0 HG13 ILE B 26 -12.821 10.939 2.406 1.00 0.00 H new ATOM 0 HG21 ILE B 26 -14.126 13.143 1.303 1.00 0.00 H new ATOM 0 HG22 ILE B 26 -13.217 14.031 0.057 1.00 0.00 H new ATOM 0 HG23 ILE B 26 -14.082 12.534 -0.369 1.00 0.00 H new ATOM 0 HD11 ILE B 26 -14.149 9.287 1.113 1.00 0.00 H new ATOM 0 HD12 ILE B 26 -14.753 10.934 0.815 1.00 0.00 H new ATOM 0 HD13 ILE B 26 -13.737 10.125 -0.402 1.00 0.00 H new ATOM 441 N HIS B 27 -12.586 10.834 -2.221 1.00 0.00 N ATOM 442 CA HIS B 27 -12.893 9.588 -2.984 1.00 0.00 C ATOM 443 C HIS B 27 -11.788 9.350 -4.010 1.00 0.00 C ATOM 444 O HIS B 27 -11.508 8.232 -4.393 1.00 0.00 O ATOM 445 CB HIS B 27 -14.234 9.731 -3.698 1.00 0.00 C ATOM 446 CG HIS B 27 -14.465 8.549 -4.600 1.00 0.00 C ATOM 447 ND1 HIS B 27 -13.762 7.363 -4.464 1.00 0.00 N ATOM 448 CD2 HIS B 27 -15.311 8.365 -5.663 1.00 0.00 C ATOM 449 CE1 HIS B 27 -14.195 6.525 -5.424 1.00 0.00 C ATOM 450 NE2 HIS B 27 -15.140 7.086 -6.181 1.00 0.00 N ATOM 0 H HIS B 27 -13.119 11.662 -2.489 1.00 0.00 H new ATOM 0 HA HIS B 27 -12.948 8.744 -2.297 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -15.039 9.804 -2.967 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -14.249 10.652 -4.281 1.00 0.00 H new ATOM 0 HD1 HIS B 27 -13.047 7.162 -3.765 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -16.005 9.102 -6.041 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -13.823 5.521 -5.565 1.00 0.00 H new ATOM 458 N ASP B 28 -11.157 10.396 -4.457 1.00 0.00 N ATOM 459 CA ASP B 28 -10.065 10.240 -5.460 1.00 0.00 C ATOM 460 C ASP B 28 -8.754 9.944 -4.742 1.00 0.00 C ATOM 461 O ASP B 28 -7.891 9.256 -5.253 1.00 0.00 O ATOM 462 CB ASP B 28 -9.920 11.537 -6.249 1.00 0.00 C ATOM 463 CG ASP B 28 -8.960 11.316 -7.421 1.00 0.00 C ATOM 464 OD1 ASP B 28 -9.181 10.382 -8.174 1.00 0.00 O ATOM 465 OD2 ASP B 28 -8.022 12.085 -7.545 1.00 0.00 O ATOM 0 H ASP B 28 -11.349 11.356 -4.172 1.00 0.00 H new ATOM 0 HA ASP B 28 -10.306 9.419 -6.136 1.00 0.00 H new ATOM 0 HB2 ASP B 28 -10.893 11.862 -6.618 1.00 0.00 H new ATOM 0 HB3 ASP B 28 -9.544 12.329 -5.601 1.00 0.00 H new ATOM 470 N ARG B 29 -8.602 10.448 -3.555 1.00 0.00 N ATOM 471 CA ARG B 29 -7.352 10.189 -2.790 1.00 0.00 C ATOM 472 C ARG B 29 -7.227 8.678 -2.592 1.00 0.00 C ATOM 473 O ARG B 29 -6.152 8.146 -2.394 1.00 0.00 O ATOM 474 CB ARG B 29 -7.431 10.920 -1.427 1.00 0.00 C ATOM 475 CG ARG B 29 -6.320 11.978 -1.314 1.00 0.00 C ATOM 476 CD ARG B 29 -6.343 12.615 0.086 1.00 0.00 C ATOM 477 NE ARG B 29 -5.856 14.031 0.006 1.00 0.00 N ATOM 478 CZ ARG B 29 -4.731 14.330 -0.590 1.00 0.00 C ATOM 479 NH1 ARG B 29 -3.910 13.390 -0.969 1.00 0.00 N ATOM 480 NH2 ARG B 29 -4.402 15.582 -0.754 1.00 0.00 N ATOM 0 H ARG B 29 -9.290 11.030 -3.078 1.00 0.00 H new ATOM 0 HA ARG B 29 -6.478 10.559 -3.326 1.00 0.00 H new ATOM 0 HB2 ARG B 29 -8.406 11.396 -1.320 1.00 0.00 H new ATOM 0 HB3 ARG B 29 -7.337 10.198 -0.615 1.00 0.00 H new ATOM 0 HG2 ARG B 29 -5.349 11.519 -1.498 1.00 0.00 H new ATOM 0 HG3 ARG B 29 -6.459 12.746 -2.075 1.00 0.00 H new ATOM 0 HD2 ARG B 29 -7.355 12.591 0.490 1.00 0.00 H new ATOM 0 HD3 ARG B 29 -5.714 12.042 0.767 1.00 0.00 H new ATOM 0 HE ARG B 29 -6.413 14.776 0.425 1.00 0.00 H new ATOM 0 HH11 ARG B 29 -4.143 12.411 -0.801 1.00 0.00 H new ATOM 0 HH12 ARG B 29 -3.035 13.634 -1.433 1.00 0.00 H new ATOM 0 HH21 ARG B 29 -5.021 16.320 -0.418 1.00 0.00 H new ATOM 0 HH22 ARG B 29 -3.526 15.823 -1.218 1.00 0.00 H new ATOM 494 N LYS B 30 -8.328 7.990 -2.654 1.00 0.00 N ATOM 495 CA LYS B 30 -8.302 6.519 -2.481 1.00 0.00 C ATOM 496 C LYS B 30 -7.568 5.892 -3.664 1.00 0.00 C ATOM 497 O LYS B 30 -7.098 4.775 -3.596 1.00 0.00 O ATOM 498 CB LYS B 30 -9.737 5.987 -2.427 1.00 0.00 C ATOM 499 CG LYS B 30 -9.732 4.551 -1.892 1.00 0.00 C ATOM 500 CD LYS B 30 -11.175 4.014 -1.784 1.00 0.00 C ATOM 501 CE LYS B 30 -11.626 3.392 -3.114 1.00 0.00 C ATOM 502 NZ LYS B 30 -11.839 4.464 -4.127 1.00 0.00 N ATOM 0 H LYS B 30 -9.252 8.389 -2.819 1.00 0.00 H new ATOM 0 HA LYS B 30 -7.789 6.265 -1.554 1.00 0.00 H new ATOM 0 HB2 LYS B 30 -10.348 6.623 -1.786 1.00 0.00 H new ATOM 0 HB3 LYS B 30 -10.184 6.014 -3.421 1.00 0.00 H new ATOM 0 HG2 LYS B 30 -9.147 3.911 -2.553 1.00 0.00 H new ATOM 0 HG3 LYS B 30 -9.252 4.522 -0.914 1.00 0.00 H new ATOM 0 HD2 LYS B 30 -11.232 3.269 -0.991 1.00 0.00 H new ATOM 0 HD3 LYS B 30 -11.850 4.825 -1.509 1.00 0.00 H new ATOM 0 HE2 LYS B 30 -10.874 2.687 -3.470 1.00 0.00 H new ATOM 0 HE3 LYS B 30 -12.548 2.829 -2.968 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 -12.590 4.175 -4.786 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 -12.119 5.344 -3.648 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 -10.957 4.623 -4.655 1.00 0.00 H new ATOM 516 N GLU B 31 -7.465 6.601 -4.757 1.00 0.00 N ATOM 517 CA GLU B 31 -6.760 6.039 -5.940 1.00 0.00 C ATOM 518 C GLU B 31 -5.417 5.460 -5.504 1.00 0.00 C ATOM 519 O GLU B 31 -5.012 4.401 -5.937 1.00 0.00 O ATOM 520 CB GLU B 31 -6.540 7.143 -6.978 1.00 0.00 C ATOM 521 CG GLU B 31 -5.527 8.165 -6.446 1.00 0.00 C ATOM 522 CD GLU B 31 -5.657 9.476 -7.227 1.00 0.00 C ATOM 523 OE1 GLU B 31 -6.450 9.514 -8.154 1.00 0.00 O ATOM 524 OE2 GLU B 31 -4.963 10.418 -6.883 1.00 0.00 O ATOM 0 H GLU B 31 -7.838 7.542 -4.879 1.00 0.00 H new ATOM 0 HA GLU B 31 -7.365 5.248 -6.383 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -6.178 6.710 -7.911 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -7.485 7.637 -7.202 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -5.700 8.344 -5.385 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -4.515 7.772 -6.542 1.00 0.00 H new ATOM 531 N PHE B 32 -4.731 6.150 -4.644 1.00 0.00 N ATOM 532 CA PHE B 32 -3.412 5.650 -4.163 1.00 0.00 C ATOM 533 C PHE B 32 -3.638 4.430 -3.264 1.00 0.00 C ATOM 534 O PHE B 32 -2.764 3.610 -3.070 1.00 0.00 O ATOM 535 CB PHE B 32 -2.701 6.765 -3.372 1.00 0.00 C ATOM 536 CG PHE B 32 -1.205 6.581 -3.445 1.00 0.00 C ATOM 537 CD1 PHE B 32 -0.605 5.597 -2.671 1.00 0.00 C ATOM 538 CD2 PHE B 32 -0.427 7.391 -4.282 1.00 0.00 C ATOM 539 CE1 PHE B 32 0.781 5.409 -2.721 1.00 0.00 C ATOM 540 CE2 PHE B 32 0.960 7.207 -4.337 1.00 0.00 C ATOM 541 CZ PHE B 32 1.565 6.215 -3.556 1.00 0.00 C ATOM 0 H PHE B 32 -5.025 7.043 -4.249 1.00 0.00 H new ATOM 0 HA PHE B 32 -2.789 5.363 -5.010 1.00 0.00 H new ATOM 0 HB2 PHE B 32 -2.975 7.739 -3.776 1.00 0.00 H new ATOM 0 HB3 PHE B 32 -3.027 6.748 -2.332 1.00 0.00 H new ATOM 0 HD1 PHE B 32 -1.210 4.975 -2.028 1.00 0.00 H new ATOM 0 HD2 PHE B 32 -0.896 8.156 -4.884 1.00 0.00 H new ATOM 0 HE1 PHE B 32 1.245 4.644 -2.117 1.00 0.00 H new ATOM 0 HE2 PHE B 32 1.563 7.830 -4.981 1.00 0.00 H new ATOM 0 HZ PHE B 32 2.635 6.072 -3.597 1.00 0.00 H new ATOM 551 N ALA B 33 -4.808 4.320 -2.706 1.00 0.00 N ATOM 552 CA ALA B 33 -5.110 3.177 -1.797 1.00 0.00 C ATOM 553 C ALA B 33 -4.584 1.854 -2.368 1.00 0.00 C ATOM 554 O ALA B 33 -3.723 1.232 -1.789 1.00 0.00 O ATOM 555 CB ALA B 33 -6.622 3.072 -1.596 1.00 0.00 C ATOM 0 H ALA B 33 -5.576 4.977 -2.840 1.00 0.00 H new ATOM 0 HA ALA B 33 -4.613 3.361 -0.845 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -6.844 2.237 -0.932 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -6.995 3.996 -1.154 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -7.107 2.908 -2.559 1.00 0.00 H new ATOM 561 N LYS B 34 -5.113 1.400 -3.477 1.00 0.00 N ATOM 562 CA LYS B 34 -4.651 0.091 -4.050 1.00 0.00 C ATOM 563 C LYS B 34 -3.410 0.278 -4.932 1.00 0.00 C ATOM 564 O LYS B 34 -2.604 -0.622 -5.067 1.00 0.00 O ATOM 565 CB LYS B 34 -5.790 -0.523 -4.884 1.00 0.00 C ATOM 566 CG LYS B 34 -6.778 -1.264 -3.973 1.00 0.00 C ATOM 567 CD LYS B 34 -7.506 -0.260 -3.076 1.00 0.00 C ATOM 568 CE LYS B 34 -8.671 -0.959 -2.369 1.00 0.00 C ATOM 569 NZ LYS B 34 -9.569 -1.583 -3.382 1.00 0.00 N ATOM 0 H LYS B 34 -5.842 1.874 -4.011 1.00 0.00 H new ATOM 0 HA LYS B 34 -4.384 -0.574 -3.228 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -6.310 0.261 -5.434 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -5.379 -1.212 -5.622 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -7.499 -1.817 -4.576 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -6.247 -1.994 -3.362 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -6.816 0.154 -2.341 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -7.876 0.575 -3.672 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -8.292 -1.720 -1.687 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -9.228 -0.241 -1.768 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -10.530 -1.661 -2.993 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -9.589 -0.993 -4.238 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -9.215 -2.531 -3.623 1.00 0.00 H new ATOM 583 N PHE B 35 -3.245 1.422 -5.536 1.00 0.00 N ATOM 584 CA PHE B 35 -2.047 1.648 -6.410 1.00 0.00 C ATOM 585 C PHE B 35 -0.799 1.150 -5.670 1.00 0.00 C ATOM 586 O PHE B 35 0.240 0.899 -6.247 1.00 0.00 O ATOM 587 CB PHE B 35 -1.940 3.161 -6.691 1.00 0.00 C ATOM 588 CG PHE B 35 -1.696 3.437 -8.156 1.00 0.00 C ATOM 589 CD1 PHE B 35 -0.705 2.737 -8.826 1.00 0.00 C ATOM 590 CD2 PHE B 35 -2.462 4.395 -8.835 1.00 0.00 C ATOM 591 CE1 PHE B 35 -0.461 2.982 -10.183 1.00 0.00 C ATOM 592 CE2 PHE B 35 -2.225 4.645 -10.192 1.00 0.00 C ATOM 593 CZ PHE B 35 -1.223 3.937 -10.867 1.00 0.00 C ATOM 0 H PHE B 35 -3.885 2.213 -5.466 1.00 0.00 H new ATOM 0 HA PHE B 35 -2.137 1.108 -7.353 1.00 0.00 H new ATOM 0 HB2 PHE B 35 -2.858 3.657 -6.374 1.00 0.00 H new ATOM 0 HB3 PHE B 35 -1.128 3.585 -6.100 1.00 0.00 H new ATOM 0 HD1 PHE B 35 -0.118 1.999 -8.299 1.00 0.00 H new ATOM 0 HD2 PHE B 35 -3.234 4.940 -8.312 1.00 0.00 H new ATOM 0 HE1 PHE B 35 0.313 2.435 -10.701 1.00 0.00 H new ATOM 0 HE2 PHE B 35 -2.814 5.382 -10.717 1.00 0.00 H new ATOM 0 HZ PHE B 35 -1.038 4.127 -11.914 1.00 0.00 H new ATOM 603 N GLU B 36 -0.923 1.024 -4.389 1.00 0.00 N ATOM 604 CA GLU B 36 0.201 0.562 -3.539 1.00 0.00 C ATOM 605 C GLU B 36 0.627 -0.869 -3.903 1.00 0.00 C ATOM 606 O GLU B 36 1.765 -1.246 -3.716 1.00 0.00 O ATOM 607 CB GLU B 36 -0.276 0.584 -2.088 1.00 0.00 C ATOM 608 CG GLU B 36 -1.412 -0.422 -1.901 1.00 0.00 C ATOM 609 CD GLU B 36 -2.022 -0.253 -0.508 1.00 0.00 C ATOM 610 OE1 GLU B 36 -1.488 0.532 0.259 1.00 0.00 O ATOM 611 OE2 GLU B 36 -3.011 -0.911 -0.231 1.00 0.00 O ATOM 0 H GLU B 36 -1.782 1.228 -3.878 1.00 0.00 H new ATOM 0 HA GLU B 36 1.059 1.217 -3.690 1.00 0.00 H new ATOM 0 HB2 GLU B 36 0.551 0.341 -1.420 1.00 0.00 H new ATOM 0 HB3 GLU B 36 -0.617 1.585 -1.823 1.00 0.00 H new ATOM 0 HG2 GLU B 36 -2.175 -0.270 -2.664 1.00 0.00 H new ATOM 0 HG3 GLU B 36 -1.036 -1.438 -2.024 1.00 0.00 H new ATOM 618 N GLU B 37 -0.268 -1.675 -4.406 1.00 0.00 N ATOM 619 CA GLU B 37 0.108 -3.081 -4.761 1.00 0.00 C ATOM 620 C GLU B 37 0.649 -3.100 -6.180 1.00 0.00 C ATOM 621 O GLU B 37 1.500 -3.888 -6.542 1.00 0.00 O ATOM 622 CB GLU B 37 -1.130 -3.977 -4.670 1.00 0.00 C ATOM 623 CG GLU B 37 -0.731 -5.427 -4.949 1.00 0.00 C ATOM 624 CD GLU B 37 -1.901 -6.354 -4.613 1.00 0.00 C ATOM 625 OE1 GLU B 37 -2.992 -5.848 -4.407 1.00 0.00 O ATOM 626 OE2 GLU B 37 -1.686 -7.555 -4.567 1.00 0.00 O ATOM 0 H GLU B 37 -1.240 -1.426 -4.587 1.00 0.00 H new ATOM 0 HA GLU B 37 0.868 -3.449 -4.072 1.00 0.00 H new ATOM 0 HB2 GLU B 37 -1.579 -3.896 -3.680 1.00 0.00 H new ATOM 0 HB3 GLU B 37 -1.882 -3.651 -5.388 1.00 0.00 H new ATOM 0 HG2 GLU B 37 -0.451 -5.543 -5.996 1.00 0.00 H new ATOM 0 HG3 GLU B 37 0.142 -5.696 -4.354 1.00 0.00 H new ATOM 633 N GLU B 38 0.129 -2.230 -6.981 1.00 0.00 N ATOM 634 CA GLU B 38 0.542 -2.134 -8.403 1.00 0.00 C ATOM 635 C GLU B 38 2.073 -2.226 -8.535 1.00 0.00 C ATOM 636 O GLU B 38 2.579 -2.793 -9.483 1.00 0.00 O ATOM 637 CB GLU B 38 0.018 -0.784 -8.940 1.00 0.00 C ATOM 638 CG GLU B 38 -0.943 -1.005 -10.117 1.00 0.00 C ATOM 639 CD GLU B 38 -1.521 0.338 -10.566 1.00 0.00 C ATOM 640 OE1 GLU B 38 -2.299 0.904 -9.817 1.00 0.00 O ATOM 641 OE2 GLU B 38 -1.177 0.776 -11.651 1.00 0.00 O ATOM 0 H GLU B 38 -0.588 -1.559 -6.705 1.00 0.00 H new ATOM 0 HA GLU B 38 0.127 -2.960 -8.981 1.00 0.00 H new ATOM 0 HB2 GLU B 38 -0.493 -0.244 -8.143 1.00 0.00 H new ATOM 0 HB3 GLU B 38 0.856 -0.164 -9.259 1.00 0.00 H new ATOM 0 HG2 GLU B 38 -0.417 -1.481 -10.945 1.00 0.00 H new ATOM 0 HG3 GLU B 38 -1.748 -1.678 -9.821 1.00 0.00 H new ATOM 648 N ARG B 39 2.818 -1.675 -7.615 1.00 0.00 N ATOM 649 CA ARG B 39 4.304 -1.754 -7.745 1.00 0.00 C ATOM 650 C ARG B 39 4.710 -3.213 -7.944 1.00 0.00 C ATOM 651 O ARG B 39 5.278 -3.588 -8.950 1.00 0.00 O ATOM 652 CB ARG B 39 4.980 -1.200 -6.473 1.00 0.00 C ATOM 653 CG ARG B 39 4.039 -1.316 -5.261 1.00 0.00 C ATOM 654 CD ARG B 39 4.871 -1.311 -3.972 1.00 0.00 C ATOM 655 NE ARG B 39 3.974 -1.425 -2.789 1.00 0.00 N ATOM 656 CZ ARG B 39 4.469 -1.760 -1.629 1.00 0.00 C ATOM 657 NH1 ARG B 39 5.745 -2.013 -1.512 1.00 0.00 N ATOM 658 NH2 ARG B 39 3.689 -1.844 -0.587 1.00 0.00 N ATOM 0 H ARG B 39 2.471 -1.182 -6.792 1.00 0.00 H new ATOM 0 HA ARG B 39 4.623 -1.159 -8.601 1.00 0.00 H new ATOM 0 HB2 ARG B 39 5.902 -1.748 -6.277 1.00 0.00 H new ATOM 0 HB3 ARG B 39 5.256 -0.157 -6.627 1.00 0.00 H new ATOM 0 HG2 ARG B 39 3.332 -0.487 -5.254 1.00 0.00 H new ATOM 0 HG3 ARG B 39 3.454 -2.233 -5.327 1.00 0.00 H new ATOM 0 HD2 ARG B 39 5.580 -2.139 -3.983 1.00 0.00 H new ATOM 0 HD3 ARG B 39 5.455 -0.393 -3.909 1.00 0.00 H new ATOM 0 HE ARG B 39 2.975 -1.242 -2.885 1.00 0.00 H new ATOM 0 HH11 ARG B 39 6.355 -1.949 -2.327 1.00 0.00 H new ATOM 0 HH12 ARG B 39 6.132 -2.275 -0.605 1.00 0.00 H new ATOM 0 HH21 ARG B 39 2.692 -1.648 -0.679 1.00 0.00 H new ATOM 0 HH22 ARG B 39 4.076 -2.106 0.320 1.00 0.00 H new