USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=6 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+ 164:sc= -0.638 (180deg=-0.819) USER MOD Single : A 1 LYS NZ :NH3+ -162:sc= -0.205 (180deg=-0.968) USER MOD Single : A 6 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000999) USER MOD Single : A 8 ASN : amide:sc= -4.67! C(o=-4.7!,f=-3.6!) USER MOD Single : B 21 LYS NZ :NH3+ 155:sc= -0.0929 (180deg=-0.586) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 27 HIS : no HD1:sc= -5.11! C(o=-5.1!,f=-4.6!) USER MOD Single : B 30 LYS NZ :NH3+ -143:sc= -0.242 (180deg=-0.597) USER MOD Single : B 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -21.559 8.732 -4.482 1.00 1.61 N ATOM 2 CA LYS A 1 -22.764 9.472 -4.956 1.00 0.97 C ATOM 3 C LYS A 1 -22.408 10.252 -6.217 1.00 0.57 C ATOM 4 O LYS A 1 -23.187 11.036 -6.721 1.00 1.10 O ATOM 5 CB LYS A 1 -23.234 10.433 -3.855 1.00 1.90 C ATOM 6 CG LYS A 1 -24.709 10.802 -4.071 1.00 1.99 C ATOM 7 CD LYS A 1 -25.050 12.074 -3.287 1.00 2.41 C ATOM 8 CE LYS A 1 -24.923 11.810 -1.784 1.00 3.14 C ATOM 9 NZ LYS A 1 -25.670 10.571 -1.425 1.00 3.88 N ATOM 0 H1 LYS A 1 -21.705 8.424 -3.499 1.00 1.61 H new ATOM 0 H2 LYS A 1 -21.403 7.900 -5.086 1.00 1.61 H new ATOM 0 H3 LYS A 1 -20.728 9.355 -4.530 1.00 1.61 H new ATOM 0 HA LYS A 1 -23.567 8.771 -5.183 1.00 0.97 H new ATOM 0 HB2 LYS A 1 -23.107 9.968 -2.877 1.00 1.90 H new ATOM 0 HB3 LYS A 1 -22.621 11.334 -3.862 1.00 1.90 H new ATOM 0 HG2 LYS A 1 -24.902 10.956 -5.133 1.00 1.99 H new ATOM 0 HG3 LYS A 1 -25.349 9.982 -3.746 1.00 1.99 H new ATOM 0 HD2 LYS A 1 -24.381 12.883 -3.581 1.00 2.41 H new ATOM 0 HD3 LYS A 1 -26.064 12.397 -3.524 1.00 2.41 H new ATOM 0 HE2 LYS A 1 -23.873 11.705 -1.511 1.00 3.14 H new ATOM 0 HE3 LYS A 1 -25.315 12.658 -1.222 1.00 3.14 H new ATOM 0 HZ1 LYS A 1 -25.843 10.555 -0.400 1.00 3.88 H new ATOM 0 HZ2 LYS A 1 -26.579 10.555 -1.930 1.00 3.88 H new ATOM 0 HZ3 LYS A 1 -25.110 9.737 -1.694 1.00 3.88 H new ATOM 25 N VAL A 2 -21.232 10.041 -6.724 1.00 0.65 N ATOM 26 CA VAL A 2 -20.799 10.766 -7.945 1.00 0.45 C ATOM 27 C VAL A 2 -19.655 9.983 -8.595 1.00 0.47 C ATOM 28 O VAL A 2 -19.785 9.442 -9.676 1.00 0.88 O ATOM 29 CB VAL A 2 -20.291 12.150 -7.534 1.00 0.73 C ATOM 30 CG1 VAL A 2 -19.553 12.811 -8.708 1.00 1.03 C ATOM 31 CG2 VAL A 2 -21.457 13.045 -7.098 1.00 1.00 C ATOM 0 H VAL A 2 -20.545 9.391 -6.342 1.00 0.65 H new ATOM 0 HA VAL A 2 -21.627 10.866 -8.646 1.00 0.45 H new ATOM 0 HB VAL A 2 -19.605 12.027 -6.696 1.00 0.73 H new ATOM 0 HG11 VAL A 2 -19.196 13.795 -8.405 1.00 1.03 H new ATOM 0 HG12 VAL A 2 -18.705 12.191 -9.000 1.00 1.03 H new ATOM 0 HG13 VAL A 2 -20.234 12.916 -9.553 1.00 1.03 H new ATOM 0 HG21 VAL A 2 -21.076 14.025 -6.810 1.00 1.00 H new ATOM 0 HG22 VAL A 2 -22.158 13.158 -7.925 1.00 1.00 H new ATOM 0 HG23 VAL A 2 -21.967 12.590 -6.249 1.00 1.00 H new ATOM 41 N GLY A 3 -18.534 9.924 -7.930 1.00 0.41 N ATOM 42 CA GLY A 3 -17.370 9.184 -8.488 1.00 0.54 C ATOM 43 C GLY A 3 -17.604 7.683 -8.328 1.00 0.41 C ATOM 44 O GLY A 3 -17.315 6.900 -9.209 1.00 0.45 O ATOM 0 H GLY A 3 -18.375 10.358 -7.021 1.00 0.41 H new ATOM 0 HA2 GLY A 3 -17.237 9.433 -9.541 1.00 0.54 H new ATOM 0 HA3 GLY A 3 -16.456 9.478 -7.972 1.00 0.54 H new ATOM 48 N PHE A 4 -18.132 7.284 -7.203 1.00 0.38 N ATOM 49 CA PHE A 4 -18.398 5.837 -6.951 1.00 0.44 C ATOM 50 C PHE A 4 -18.966 5.178 -8.215 1.00 0.47 C ATOM 51 O PHE A 4 -18.517 4.128 -8.633 1.00 0.68 O ATOM 52 CB PHE A 4 -19.403 5.711 -5.798 1.00 0.57 C ATOM 53 CG PHE A 4 -18.691 5.903 -4.474 1.00 0.70 C ATOM 54 CD1 PHE A 4 -18.246 7.177 -4.091 1.00 1.35 C ATOM 55 CD2 PHE A 4 -18.480 4.808 -3.628 1.00 1.56 C ATOM 56 CE1 PHE A 4 -17.591 7.352 -2.865 1.00 1.52 C ATOM 57 CE2 PHE A 4 -17.824 4.983 -2.404 1.00 1.74 C ATOM 58 CZ PHE A 4 -17.379 6.255 -2.022 1.00 1.26 C ATOM 0 H PHE A 4 -18.394 7.906 -6.438 1.00 0.38 H new ATOM 0 HA PHE A 4 -17.468 5.334 -6.686 1.00 0.44 H new ATOM 0 HB2 PHE A 4 -20.192 6.455 -5.908 1.00 0.57 H new ATOM 0 HB3 PHE A 4 -19.881 4.732 -5.826 1.00 0.57 H new ATOM 0 HD1 PHE A 4 -18.408 8.024 -4.742 1.00 1.35 H new ATOM 0 HD2 PHE A 4 -18.824 3.827 -3.920 1.00 1.56 H new ATOM 0 HE1 PHE A 4 -17.250 8.333 -2.570 1.00 1.52 H new ATOM 0 HE2 PHE A 4 -17.661 4.136 -1.753 1.00 1.74 H new ATOM 0 HZ PHE A 4 -16.873 6.389 -1.078 1.00 1.26 H new ATOM 68 N PHE A 5 -19.942 5.787 -8.834 1.00 0.45 N ATOM 69 CA PHE A 5 -20.516 5.189 -10.070 1.00 0.59 C ATOM 70 C PHE A 5 -19.544 5.419 -11.238 1.00 0.56 C ATOM 71 O PHE A 5 -19.557 4.703 -12.213 1.00 0.72 O ATOM 72 CB PHE A 5 -21.908 5.806 -10.348 1.00 0.72 C ATOM 73 CG PHE A 5 -21.802 7.038 -11.222 1.00 0.73 C ATOM 74 CD1 PHE A 5 -21.573 6.893 -12.591 1.00 1.39 C ATOM 75 CD2 PHE A 5 -21.938 8.312 -10.664 1.00 1.48 C ATOM 76 CE1 PHE A 5 -21.479 8.024 -13.411 1.00 1.44 C ATOM 77 CE2 PHE A 5 -21.846 9.447 -11.480 1.00 1.65 C ATOM 78 CZ PHE A 5 -21.615 9.303 -12.855 1.00 1.10 C ATOM 0 H PHE A 5 -20.363 6.667 -8.538 1.00 0.45 H new ATOM 0 HA PHE A 5 -20.650 4.114 -9.947 1.00 0.59 H new ATOM 0 HB2 PHE A 5 -22.545 5.067 -10.834 1.00 0.72 H new ATOM 0 HB3 PHE A 5 -22.387 6.068 -9.404 1.00 0.72 H new ATOM 0 HD1 PHE A 5 -21.468 5.907 -13.019 1.00 1.39 H new ATOM 0 HD2 PHE A 5 -22.114 8.422 -9.604 1.00 1.48 H new ATOM 0 HE1 PHE A 5 -21.302 7.911 -14.470 1.00 1.44 H new ATOM 0 HE2 PHE A 5 -21.953 10.432 -11.050 1.00 1.65 H new ATOM 0 HZ PHE A 5 -21.542 10.177 -13.485 1.00 1.10 H new ATOM 88 N LYS A 6 -18.695 6.409 -11.139 1.00 0.47 N ATOM 89 CA LYS A 6 -17.713 6.681 -12.238 1.00 0.55 C ATOM 90 C LYS A 6 -16.325 6.213 -11.795 1.00 0.47 C ATOM 91 O LYS A 6 -15.320 6.594 -12.360 1.00 0.56 O ATOM 92 CB LYS A 6 -17.684 8.189 -12.526 1.00 0.71 C ATOM 93 CG LYS A 6 -16.905 8.479 -13.824 1.00 1.24 C ATOM 94 CD LYS A 6 -17.327 9.846 -14.400 1.00 1.40 C ATOM 95 CE LYS A 6 -18.566 9.682 -15.291 1.00 1.81 C ATOM 96 NZ LYS A 6 -18.146 9.199 -16.637 1.00 2.26 N ATOM 0 H LYS A 6 -18.637 7.044 -10.343 1.00 0.47 H new ATOM 0 HA LYS A 6 -18.006 6.146 -13.141 1.00 0.55 H new ATOM 0 HB2 LYS A 6 -18.702 8.567 -12.615 1.00 0.71 H new ATOM 0 HB3 LYS A 6 -17.220 8.715 -11.692 1.00 0.71 H new ATOM 0 HG2 LYS A 6 -15.834 8.475 -13.623 1.00 1.24 H new ATOM 0 HG3 LYS A 6 -17.095 7.693 -14.555 1.00 1.24 H new ATOM 0 HD2 LYS A 6 -17.542 10.541 -13.588 1.00 1.40 H new ATOM 0 HD3 LYS A 6 -16.508 10.275 -14.978 1.00 1.40 H new ATOM 0 HE2 LYS A 6 -19.262 8.975 -14.839 1.00 1.81 H new ATOM 0 HE3 LYS A 6 -19.091 10.633 -15.381 1.00 1.81 H new ATOM 0 HZ1 LYS A 6 -18.982 9.103 -17.248 1.00 2.26 H new ATOM 0 HZ2 LYS A 6 -17.484 9.881 -17.060 1.00 2.26 H new ATOM 0 HZ3 LYS A 6 -17.678 8.275 -16.544 1.00 2.26 H new ATOM 110 N ARG A 7 -16.264 5.390 -10.773 1.00 0.52 N ATOM 111 CA ARG A 7 -14.956 4.889 -10.263 1.00 0.56 C ATOM 112 C ARG A 7 -14.911 3.365 -10.367 1.00 0.59 C ATOM 113 O ARG A 7 -13.902 2.747 -10.087 1.00 0.71 O ATOM 114 CB ARG A 7 -14.827 5.288 -8.791 1.00 0.76 C ATOM 115 CG ARG A 7 -14.489 6.782 -8.663 1.00 1.21 C ATOM 116 CD ARG A 7 -12.997 7.027 -8.905 1.00 1.68 C ATOM 117 NE ARG A 7 -12.170 6.100 -8.079 1.00 2.21 N ATOM 118 CZ ARG A 7 -10.909 5.924 -8.368 1.00 2.78 C ATOM 119 NH1 ARG A 7 -10.379 6.557 -9.379 1.00 3.15 N ATOM 120 NH2 ARG A 7 -10.177 5.119 -7.648 1.00 3.45 N ATOM 0 H ARG A 7 -17.079 5.043 -10.267 1.00 0.52 H new ATOM 0 HA ARG A 7 -14.143 5.315 -10.850 1.00 0.56 H new ATOM 0 HB2 ARG A 7 -15.759 5.074 -8.268 1.00 0.76 H new ATOM 0 HB3 ARG A 7 -14.049 4.692 -8.314 1.00 0.76 H new ATOM 0 HG2 ARG A 7 -15.077 7.355 -9.380 1.00 1.21 H new ATOM 0 HG3 ARG A 7 -14.764 7.137 -7.670 1.00 1.21 H new ATOM 0 HD2 ARG A 7 -12.767 6.885 -9.961 1.00 1.68 H new ATOM 0 HD3 ARG A 7 -12.749 8.060 -8.661 1.00 1.68 H new ATOM 0 HE ARG A 7 -12.588 5.605 -7.291 1.00 2.21 H new ATOM 0 HH11 ARG A 7 -10.950 7.188 -9.942 1.00 3.15 H new ATOM 0 HH12 ARG A 7 -9.394 6.421 -9.606 1.00 3.15 H new ATOM 0 HH21 ARG A 7 -10.590 4.625 -6.857 1.00 3.45 H new ATOM 0 HH22 ARG A 7 -9.192 4.984 -7.876 1.00 3.45 H new ATOM 134 N ASN A 8 -15.993 2.747 -10.748 1.00 0.59 N ATOM 135 CA ASN A 8 -15.994 1.250 -10.843 1.00 0.68 C ATOM 136 C ASN A 8 -16.955 0.764 -11.939 1.00 0.60 C ATOM 137 O ASN A 8 -16.986 -0.406 -12.260 1.00 0.62 O ATOM 138 CB ASN A 8 -16.419 0.661 -9.486 1.00 0.91 C ATOM 139 CG ASN A 8 -15.979 1.592 -8.362 1.00 1.63 C ATOM 140 OD1 ASN A 8 -15.069 1.289 -7.616 1.00 2.44 O ATOM 141 ND2 ASN A 8 -16.600 2.719 -8.212 1.00 1.47 N ATOM 0 H ASN A 8 -16.871 3.202 -10.997 1.00 0.59 H new ATOM 0 HA ASN A 8 -14.989 0.916 -11.101 1.00 0.68 H new ATOM 0 HB2 ASN A 8 -17.501 0.528 -9.459 1.00 0.91 H new ATOM 0 HB3 ASN A 8 -15.973 -0.324 -9.351 1.00 0.91 H new ATOM 0 HD21 ASN A 8 -16.326 3.357 -7.465 1.00 1.47 H new ATOM 0 HD22 ASN A 8 -17.363 2.968 -8.841 1.00 1.47 H new ATOM 148 N ARG A 9 -17.747 1.633 -12.507 1.00 0.66 N ATOM 149 CA ARG A 9 -18.699 1.196 -13.559 1.00 0.76 C ATOM 150 C ARG A 9 -18.063 1.155 -14.973 1.00 0.57 C ATOM 151 O ARG A 9 -18.493 0.363 -15.783 1.00 0.61 O ATOM 152 CB ARG A 9 -19.888 2.154 -13.567 1.00 1.15 C ATOM 153 CG ARG A 9 -20.485 2.266 -12.151 1.00 1.16 C ATOM 154 CD ARG A 9 -21.157 0.942 -11.725 1.00 1.56 C ATOM 155 NE ARG A 9 -20.329 0.300 -10.666 1.00 1.99 N ATOM 156 CZ ARG A 9 -20.810 -0.697 -9.977 1.00 2.90 C ATOM 157 NH1 ARG A 9 -22.018 -1.132 -10.216 1.00 3.37 N ATOM 158 NH2 ARG A 9 -20.086 -1.258 -9.047 1.00 3.67 N ATOM 0 H ARG A 9 -17.773 2.628 -12.285 1.00 0.66 H new ATOM 0 HA ARG A 9 -19.009 0.178 -13.322 1.00 0.76 H new ATOM 0 HB2 ARG A 9 -19.571 3.137 -13.916 1.00 1.15 H new ATOM 0 HB3 ARG A 9 -20.647 1.798 -14.263 1.00 1.15 H new ATOM 0 HG2 ARG A 9 -19.699 2.524 -11.441 1.00 1.16 H new ATOM 0 HG3 ARG A 9 -21.216 3.074 -12.124 1.00 1.16 H new ATOM 0 HD2 ARG A 9 -22.164 1.133 -11.353 1.00 1.56 H new ATOM 0 HD3 ARG A 9 -21.255 0.276 -12.582 1.00 1.56 H new ATOM 0 HE ARG A 9 -19.386 0.640 -10.480 1.00 1.99 H new ATOM 0 HH11 ARG A 9 -22.584 -0.692 -10.941 1.00 3.37 H new ATOM 0 HH12 ARG A 9 -22.395 -1.912 -9.678 1.00 3.37 H new ATOM 0 HH21 ARG A 9 -19.143 -0.916 -8.859 1.00 3.67 H new ATOM 0 HH22 ARG A 9 -20.463 -2.038 -8.508 1.00 3.67 H new ATOM 172 N PRO A 10 -17.088 2.001 -15.277 1.00 0.48 N ATOM 173 CA PRO A 10 -16.484 1.996 -16.631 1.00 0.50 C ATOM 174 C PRO A 10 -15.851 0.631 -17.042 1.00 0.48 C ATOM 175 O PRO A 10 -16.040 0.210 -18.167 1.00 0.62 O ATOM 176 CB PRO A 10 -15.428 3.129 -16.608 1.00 0.58 C ATOM 177 CG PRO A 10 -15.534 3.836 -15.224 1.00 0.57 C ATOM 178 CD PRO A 10 -16.526 3.027 -14.356 1.00 0.53 C ATOM 0 HA PRO A 10 -17.255 2.155 -17.385 1.00 0.50 H new ATOM 0 HB2 PRO A 10 -14.427 2.724 -16.756 1.00 0.58 H new ATOM 0 HB3 PRO A 10 -15.608 3.838 -17.416 1.00 0.58 H new ATOM 0 HG2 PRO A 10 -14.557 3.884 -14.743 1.00 0.57 H new ATOM 0 HG3 PRO A 10 -15.881 4.862 -15.345 1.00 0.57 H new ATOM 0 HD2 PRO A 10 -16.022 2.564 -13.508 1.00 0.53 H new ATOM 0 HD3 PRO A 10 -17.310 3.667 -13.951 1.00 0.53 H new ATOM 186 N PRO A 11 -15.092 -0.008 -16.171 1.00 0.44 N ATOM 187 CA PRO A 11 -14.418 -1.283 -16.520 1.00 0.58 C ATOM 188 C PRO A 11 -15.407 -2.392 -16.929 1.00 0.60 C ATOM 189 O PRO A 11 -15.014 -3.528 -17.110 1.00 0.91 O ATOM 190 CB PRO A 11 -13.619 -1.674 -15.254 1.00 0.66 C ATOM 191 CG PRO A 11 -13.768 -0.508 -14.237 1.00 0.57 C ATOM 192 CD PRO A 11 -14.832 0.462 -14.797 1.00 0.41 C ATOM 0 HA PRO A 11 -13.776 -1.158 -17.392 1.00 0.58 H new ATOM 0 HB2 PRO A 11 -13.999 -2.604 -14.831 1.00 0.66 H new ATOM 0 HB3 PRO A 11 -12.570 -1.840 -15.498 1.00 0.66 H new ATOM 0 HG2 PRO A 11 -14.070 -0.887 -13.261 1.00 0.57 H new ATOM 0 HG3 PRO A 11 -12.816 0.005 -14.099 1.00 0.57 H new ATOM 0 HD2 PRO A 11 -15.740 0.442 -14.195 1.00 0.41 H new ATOM 0 HD3 PRO A 11 -14.470 1.490 -14.793 1.00 0.41 H new ATOM 200 N LEU A 12 -16.671 -2.096 -17.100 1.00 0.55 N ATOM 201 CA LEU A 12 -17.627 -3.173 -17.522 1.00 0.62 C ATOM 202 C LEU A 12 -18.758 -2.565 -18.363 1.00 0.57 C ATOM 203 O LEU A 12 -18.630 -2.413 -19.562 1.00 0.87 O ATOM 204 CB LEU A 12 -18.212 -3.902 -16.289 1.00 0.80 C ATOM 205 CG LEU A 12 -18.393 -2.922 -15.095 1.00 0.87 C ATOM 206 CD1 LEU A 12 -19.728 -3.185 -14.386 1.00 1.13 C ATOM 207 CD2 LEU A 12 -17.256 -3.104 -14.078 1.00 1.05 C ATOM 0 H LEU A 12 -17.081 -1.171 -16.969 1.00 0.55 H new ATOM 0 HA LEU A 12 -17.085 -3.902 -18.124 1.00 0.62 H new ATOM 0 HB2 LEU A 12 -19.173 -4.347 -16.547 1.00 0.80 H new ATOM 0 HB3 LEU A 12 -17.551 -4.718 -15.997 1.00 0.80 H new ATOM 0 HG LEU A 12 -18.378 -1.906 -15.489 1.00 0.87 H new ATOM 0 HD11 LEU A 12 -19.840 -2.491 -13.553 1.00 1.13 H new ATOM 0 HD12 LEU A 12 -20.548 -3.042 -15.090 1.00 1.13 H new ATOM 0 HD13 LEU A 12 -19.745 -4.208 -14.011 1.00 1.13 H new ATOM 0 HD21 LEU A 12 -17.396 -2.412 -13.248 1.00 1.05 H new ATOM 0 HD22 LEU A 12 -17.264 -4.127 -13.702 1.00 1.05 H new ATOM 0 HD23 LEU A 12 -16.300 -2.903 -14.561 1.00 1.05 H new ATOM 219 N GLU A 13 -19.864 -2.226 -17.747 1.00 0.65 N ATOM 220 CA GLU A 13 -21.014 -1.638 -18.505 1.00 0.75 C ATOM 221 C GLU A 13 -21.176 -0.172 -18.115 1.00 0.74 C ATOM 222 O GLU A 13 -20.589 0.295 -17.160 1.00 0.95 O ATOM 223 CB GLU A 13 -22.292 -2.400 -18.152 1.00 1.03 C ATOM 224 CG GLU A 13 -22.252 -3.788 -18.793 1.00 1.27 C ATOM 225 CD GLU A 13 -22.425 -3.656 -20.307 1.00 1.82 C ATOM 226 OE1 GLU A 13 -22.945 -2.640 -20.739 1.00 2.42 O ATOM 227 OE2 GLU A 13 -22.033 -4.573 -21.010 1.00 2.40 O ATOM 0 H GLU A 13 -20.021 -2.332 -16.745 1.00 0.65 H new ATOM 0 HA GLU A 13 -20.826 -1.714 -19.576 1.00 0.75 H new ATOM 0 HB2 GLU A 13 -22.387 -2.490 -17.070 1.00 1.03 H new ATOM 0 HB3 GLU A 13 -23.165 -1.850 -18.504 1.00 1.03 H new ATOM 0 HG2 GLU A 13 -21.305 -4.278 -18.566 1.00 1.27 H new ATOM 0 HG3 GLU A 13 -23.042 -4.414 -18.379 1.00 1.27 H new ATOM 234 N GLU A 14 -21.970 0.561 -18.846 1.00 0.68 N ATOM 235 CA GLU A 14 -22.166 1.998 -18.513 1.00 0.89 C ATOM 236 C GLU A 14 -23.212 2.124 -17.406 1.00 0.94 C ATOM 237 O GLU A 14 -23.189 3.052 -16.622 1.00 1.55 O ATOM 238 CB GLU A 14 -22.638 2.750 -19.758 1.00 1.17 C ATOM 239 CG GLU A 14 -21.691 2.453 -20.923 1.00 1.14 C ATOM 240 CD GLU A 14 -22.176 3.182 -22.176 1.00 1.64 C ATOM 241 OE1 GLU A 14 -23.131 2.715 -22.776 1.00 2.06 O ATOM 242 OE2 GLU A 14 -21.585 4.194 -22.516 1.00 2.31 O ATOM 0 H GLU A 14 -22.490 0.227 -19.657 1.00 0.68 H new ATOM 0 HA GLU A 14 -21.224 2.426 -18.170 1.00 0.89 H new ATOM 0 HB2 GLU A 14 -23.653 2.448 -20.015 1.00 1.17 H new ATOM 0 HB3 GLU A 14 -22.664 3.822 -19.561 1.00 1.17 H new ATOM 0 HG2 GLU A 14 -20.679 2.772 -20.673 1.00 1.14 H new ATOM 0 HG3 GLU A 14 -21.650 1.379 -21.107 1.00 1.14 H new ATOM 249 N ASP A 15 -24.127 1.193 -17.326 1.00 1.07 N ATOM 250 CA ASP A 15 -25.164 1.256 -16.265 1.00 1.20 C ATOM 251 C ASP A 15 -24.486 1.529 -14.919 1.00 1.34 C ATOM 252 O ASP A 15 -23.419 1.019 -14.640 1.00 2.23 O ATOM 253 CB ASP A 15 -25.909 -0.084 -16.224 1.00 1.49 C ATOM 254 CG ASP A 15 -26.028 -0.646 -17.642 1.00 1.87 C ATOM 255 OD1 ASP A 15 -26.092 0.146 -18.568 1.00 2.50 O ATOM 256 OD2 ASP A 15 -26.051 -1.858 -17.777 1.00 2.03 O ATOM 0 H ASP A 15 -24.197 0.392 -17.953 1.00 1.07 H new ATOM 0 HA ASP A 15 -25.875 2.056 -16.472 1.00 1.20 H new ATOM 0 HB2 ASP A 15 -25.376 -0.789 -15.586 1.00 1.49 H new ATOM 0 HB3 ASP A 15 -26.900 0.052 -15.791 1.00 1.49 H new ATOM 261 N ASP A 16 -25.087 2.333 -14.084 1.00 1.38 N ATOM 262 CA ASP A 16 -24.468 2.638 -12.775 1.00 1.96 C ATOM 263 C ASP A 16 -24.822 1.536 -11.776 1.00 2.73 C ATOM 264 O ASP A 16 -24.300 0.440 -11.830 1.00 3.35 O ATOM 265 CB ASP A 16 -25.008 3.982 -12.283 1.00 1.75 C ATOM 266 CG ASP A 16 -24.294 5.125 -13.010 1.00 2.35 C ATOM 267 OD1 ASP A 16 -23.825 4.898 -14.113 1.00 3.01 O ATOM 268 OD2 ASP A 16 -24.229 6.207 -12.451 1.00 2.63 O ATOM 0 H ASP A 16 -25.982 2.790 -14.258 1.00 1.38 H new ATOM 0 HA ASP A 16 -23.384 2.690 -12.873 1.00 1.96 H new ATOM 0 HB2 ASP A 16 -26.082 4.040 -12.461 1.00 1.75 H new ATOM 0 HB3 ASP A 16 -24.858 4.073 -11.207 1.00 1.75 H new ATOM 273 N GLU A 17 -25.705 1.826 -10.863 1.00 2.99 N ATOM 274 CA GLU A 17 -26.107 0.817 -9.837 1.00 3.97 C ATOM 275 C GLU A 17 -27.630 0.850 -9.678 1.00 4.44 C ATOM 276 O GLU A 17 -28.362 0.357 -10.514 1.00 4.39 O ATOM 277 CB GLU A 17 -25.432 1.173 -8.502 1.00 4.23 C ATOM 278 CG GLU A 17 -23.977 0.674 -8.495 1.00 4.26 C ATOM 279 CD GLU A 17 -23.930 -0.806 -8.098 1.00 5.23 C ATOM 280 OE1 GLU A 17 -24.519 -1.609 -8.803 1.00 5.57 O ATOM 281 OE2 GLU A 17 -23.305 -1.110 -7.094 1.00 5.91 O ATOM 0 H GLU A 17 -26.172 2.729 -10.781 1.00 2.99 H new ATOM 0 HA GLU A 17 -25.799 -0.182 -10.144 1.00 3.97 H new ATOM 0 HB2 GLU A 17 -25.455 2.252 -8.350 1.00 4.23 H new ATOM 0 HB3 GLU A 17 -25.983 0.723 -7.676 1.00 4.23 H new ATOM 0 HG2 GLU A 17 -23.534 0.808 -9.482 1.00 4.26 H new ATOM 0 HG3 GLU A 17 -23.385 1.265 -7.796 1.00 4.26 H new ATOM 327 N LYS B 21 -19.320 16.411 -4.465 1.00 0.00 N ATOM 328 CA LYS B 21 -18.705 17.083 -3.284 1.00 0.00 C ATOM 329 C LYS B 21 -17.331 16.469 -3.006 1.00 0.00 C ATOM 330 O LYS B 21 -16.813 15.698 -3.786 1.00 0.00 O ATOM 331 CB LYS B 21 -19.607 16.897 -2.057 1.00 0.00 C ATOM 332 CG LYS B 21 -21.074 17.085 -2.457 1.00 0.00 C ATOM 333 CD LYS B 21 -21.269 18.476 -3.062 1.00 0.00 C ATOM 334 CE LYS B 21 -22.764 18.780 -3.167 1.00 0.00 C ATOM 335 NZ LYS B 21 -23.330 18.973 -1.802 1.00 0.00 N ATOM 0 HA LYS B 21 -18.593 18.147 -3.491 1.00 0.00 H new ATOM 0 HB2 LYS B 21 -19.461 15.903 -1.634 1.00 0.00 H new ATOM 0 HB3 LYS B 21 -19.337 17.616 -1.283 1.00 0.00 H new ATOM 0 HG2 LYS B 21 -21.365 16.320 -3.177 1.00 0.00 H new ATOM 0 HG3 LYS B 21 -21.717 16.964 -1.585 1.00 0.00 H new ATOM 0 HD2 LYS B 21 -20.777 19.226 -2.443 1.00 0.00 H new ATOM 0 HD3 LYS B 21 -20.807 18.524 -4.048 1.00 0.00 H new ATOM 0 HE2 LYS B 21 -22.922 19.676 -3.768 1.00 0.00 H new ATOM 0 HE3 LYS B 21 -23.277 17.962 -3.673 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 -24.180 19.570 -1.860 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 -23.583 18.049 -1.397 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 -22.623 19.435 -1.195 1.00 0.00 H new ATOM 351 N LEU B 22 -16.737 16.812 -1.898 1.00 0.00 N ATOM 352 CA LEU B 22 -15.395 16.256 -1.566 1.00 0.00 C ATOM 353 C LEU B 22 -15.439 14.727 -1.660 1.00 0.00 C ATOM 354 O LEU B 22 -14.452 14.078 -1.929 1.00 0.00 O ATOM 355 CB LEU B 22 -14.982 16.688 -0.136 1.00 0.00 C ATOM 356 CG LEU B 22 -15.723 17.983 0.274 1.00 0.00 C ATOM 357 CD1 LEU B 22 -17.094 17.641 0.884 1.00 0.00 C ATOM 358 CD2 LEU B 22 -14.887 18.749 1.311 1.00 0.00 C ATOM 0 H LEU B 22 -17.123 17.455 -1.206 1.00 0.00 H new ATOM 0 HA LEU B 22 -14.660 16.639 -2.274 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -15.211 15.891 0.571 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -13.905 16.850 -0.095 1.00 0.00 H new ATOM 0 HG LEU B 22 -15.868 18.600 -0.613 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -17.605 18.561 1.168 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -17.695 17.104 0.150 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -16.954 17.016 1.766 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -15.410 19.661 1.599 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -14.737 18.124 2.191 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -13.920 19.007 0.880 1.00 0.00 H new ATOM 370 N LEU B 23 -16.578 14.153 -1.428 1.00 0.00 N ATOM 371 CA LEU B 23 -16.696 12.670 -1.489 1.00 0.00 C ATOM 372 C LEU B 23 -16.018 12.133 -2.758 1.00 0.00 C ATOM 373 O LEU B 23 -15.754 10.968 -2.872 1.00 0.00 O ATOM 374 CB LEU B 23 -18.189 12.264 -1.423 1.00 0.00 C ATOM 375 CG LEU B 23 -18.857 12.260 -2.830 1.00 0.00 C ATOM 376 CD1 LEU B 23 -18.903 10.837 -3.405 1.00 0.00 C ATOM 377 CD2 LEU B 23 -20.297 12.785 -2.729 1.00 0.00 C ATOM 0 H LEU B 23 -17.440 14.646 -1.197 1.00 0.00 H new ATOM 0 HA LEU B 23 -16.185 12.228 -0.634 1.00 0.00 H new ATOM 0 HB2 LEU B 23 -18.275 11.273 -0.978 1.00 0.00 H new ATOM 0 HB3 LEU B 23 -18.724 12.954 -0.770 1.00 0.00 H new ATOM 0 HG LEU B 23 -18.265 12.900 -3.484 1.00 0.00 H new ATOM 0 HD11 LEU B 23 -19.373 10.857 -4.388 1.00 0.00 H new ATOM 0 HD12 LEU B 23 -17.889 10.448 -3.496 1.00 0.00 H new ATOM 0 HD13 LEU B 23 -19.480 10.194 -2.740 1.00 0.00 H new ATOM 0 HD21 LEU B 23 -20.757 12.779 -3.717 1.00 0.00 H new ATOM 0 HD22 LEU B 23 -20.871 12.146 -2.058 1.00 0.00 H new ATOM 0 HD23 LEU B 23 -20.287 13.803 -2.340 1.00 0.00 H new ATOM 389 N ILE B 24 -15.751 12.980 -3.715 1.00 0.00 N ATOM 390 CA ILE B 24 -15.108 12.526 -4.989 1.00 0.00 C ATOM 391 C ILE B 24 -13.594 12.726 -4.925 1.00 0.00 C ATOM 392 O ILE B 24 -12.831 11.855 -5.297 1.00 0.00 O ATOM 393 CB ILE B 24 -15.719 13.300 -6.175 1.00 0.00 C ATOM 394 CG1 ILE B 24 -15.187 14.756 -6.217 1.00 0.00 C ATOM 395 CG2 ILE B 24 -17.246 13.317 -6.028 1.00 0.00 C ATOM 396 CD1 ILE B 24 -13.879 14.858 -7.031 1.00 0.00 C ATOM 0 H ILE B 24 -15.952 13.979 -3.671 1.00 0.00 H new ATOM 0 HA ILE B 24 -15.296 11.462 -5.130 1.00 0.00 H new ATOM 0 HB ILE B 24 -15.435 12.804 -7.103 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -15.942 15.408 -6.657 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -15.013 15.110 -5.201 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -17.686 13.863 -6.863 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -17.623 12.294 -6.024 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -17.516 13.806 -5.092 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -13.535 15.892 -7.039 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -13.117 14.226 -6.576 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -14.060 14.528 -8.054 1.00 0.00 H new ATOM 408 N THR B 25 -13.148 13.855 -4.456 1.00 0.00 N ATOM 409 CA THR B 25 -11.683 14.090 -4.374 1.00 0.00 C ATOM 410 C THR B 25 -11.117 13.151 -3.316 1.00 0.00 C ATOM 411 O THR B 25 -10.036 12.618 -3.458 1.00 0.00 O ATOM 412 CB THR B 25 -11.383 15.558 -4.012 1.00 0.00 C ATOM 413 OG1 THR B 25 -10.021 15.839 -4.302 1.00 0.00 O ATOM 414 CG2 THR B 25 -11.644 15.822 -2.525 1.00 0.00 C ATOM 0 H THR B 25 -13.733 14.623 -4.127 1.00 0.00 H new ATOM 0 HA THR B 25 -11.219 13.893 -5.340 1.00 0.00 H new ATOM 0 HB THR B 25 -12.039 16.201 -4.599 1.00 0.00 H new ATOM 0 HG1 THR B 25 -9.824 16.772 -4.075 1.00 0.00 H new ATOM 0 HG21 THR B 25 -11.424 16.865 -2.297 1.00 0.00 H new ATOM 0 HG22 THR B 25 -12.689 15.613 -2.296 1.00 0.00 H new ATOM 0 HG23 THR B 25 -11.004 15.176 -1.923 1.00 0.00 H new ATOM 422 N ILE B 26 -11.858 12.926 -2.264 1.00 0.00 N ATOM 423 CA ILE B 26 -11.379 11.998 -1.211 1.00 0.00 C ATOM 424 C ILE B 26 -11.611 10.577 -1.693 1.00 0.00 C ATOM 425 O ILE B 26 -10.840 9.683 -1.406 1.00 0.00 O ATOM 426 CB ILE B 26 -12.136 12.244 0.104 1.00 0.00 C ATOM 427 CG1 ILE B 26 -13.627 11.841 -0.051 1.00 0.00 C ATOM 428 CG2 ILE B 26 -12.035 13.733 0.467 1.00 0.00 C ATOM 429 CD1 ILE B 26 -13.869 10.375 0.371 1.00 0.00 C ATOM 0 H ILE B 26 -12.772 13.346 -2.093 1.00 0.00 H new ATOM 0 HA ILE B 26 -10.318 12.162 -1.023 1.00 0.00 H new ATOM 0 HB ILE B 26 -11.693 11.639 0.895 1.00 0.00 H new ATOM 0 HG12 ILE B 26 -14.247 12.501 0.555 1.00 0.00 H new ATOM 0 HG13 ILE B 26 -13.935 11.977 -1.088 1.00 0.00 H new ATOM 0 HG21 ILE B 26 -12.569 13.917 1.399 1.00 0.00 H new ATOM 0 HG22 ILE B 26 -10.987 14.007 0.589 1.00 0.00 H new ATOM 0 HG23 ILE B 26 -12.477 14.332 -0.329 1.00 0.00 H new ATOM 0 HD11 ILE B 26 -14.924 10.131 0.248 1.00 0.00 H new ATOM 0 HD12 ILE B 26 -13.268 9.713 -0.253 1.00 0.00 H new ATOM 0 HD13 ILE B 26 -13.586 10.246 1.416 1.00 0.00 H new ATOM 441 N HIS B 27 -12.660 10.349 -2.441 1.00 0.00 N ATOM 442 CA HIS B 27 -12.890 8.956 -2.938 1.00 0.00 C ATOM 443 C HIS B 27 -11.919 8.676 -4.080 1.00 0.00 C ATOM 444 O HIS B 27 -11.734 7.548 -4.491 1.00 0.00 O ATOM 445 CB HIS B 27 -14.322 8.781 -3.439 1.00 0.00 C ATOM 446 CG HIS B 27 -14.489 7.399 -4.003 1.00 0.00 C ATOM 447 ND1 HIS B 27 -13.723 6.326 -3.575 1.00 0.00 N ATOM 448 CD2 HIS B 27 -15.335 6.899 -4.957 1.00 0.00 C ATOM 449 CE1 HIS B 27 -14.123 5.242 -4.264 1.00 0.00 C ATOM 450 NE2 HIS B 27 -15.105 5.535 -5.120 1.00 0.00 N ATOM 0 H HIS B 27 -13.351 11.044 -2.724 1.00 0.00 H new ATOM 0 HA HIS B 27 -12.728 8.258 -2.116 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -15.026 8.940 -2.622 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -14.545 9.526 -4.202 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -16.069 7.475 -5.501 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -13.701 4.255 -4.140 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -15.584 4.897 -5.756 1.00 0.00 H new ATOM 458 N ASP B 28 -11.298 9.699 -4.597 1.00 0.00 N ATOM 459 CA ASP B 28 -10.333 9.510 -5.719 1.00 0.00 C ATOM 460 C ASP B 28 -8.913 9.488 -5.172 1.00 0.00 C ATOM 461 O ASP B 28 -8.040 8.842 -5.709 1.00 0.00 O ATOM 462 CB ASP B 28 -10.463 10.676 -6.692 1.00 0.00 C ATOM 463 CG ASP B 28 -9.600 10.410 -7.926 1.00 0.00 C ATOM 464 OD1 ASP B 28 -8.435 10.774 -7.901 1.00 0.00 O ATOM 465 OD2 ASP B 28 -10.119 9.847 -8.877 1.00 0.00 O ATOM 0 H ASP B 28 -11.417 10.664 -4.290 1.00 0.00 H new ATOM 0 HA ASP B 28 -10.548 8.570 -6.226 1.00 0.00 H new ATOM 0 HB2 ASP B 28 -11.505 10.805 -6.985 1.00 0.00 H new ATOM 0 HB3 ASP B 28 -10.151 11.602 -6.210 1.00 0.00 H new ATOM 470 N ARG B 29 -8.673 10.187 -4.105 1.00 0.00 N ATOM 471 CA ARG B 29 -7.307 10.202 -3.529 1.00 0.00 C ATOM 472 C ARG B 29 -6.931 8.772 -3.139 1.00 0.00 C ATOM 473 O ARG B 29 -5.777 8.446 -2.950 1.00 0.00 O ATOM 474 CB ARG B 29 -7.276 11.163 -2.316 1.00 0.00 C ATOM 475 CG ARG B 29 -7.432 10.410 -0.978 1.00 0.00 C ATOM 476 CD ARG B 29 -7.605 11.412 0.189 1.00 0.00 C ATOM 477 NE ARG B 29 -6.692 11.040 1.320 1.00 0.00 N ATOM 478 CZ ARG B 29 -6.626 9.810 1.764 1.00 0.00 C ATOM 479 NH1 ARG B 29 -7.425 8.897 1.287 1.00 0.00 N ATOM 480 NH2 ARG B 29 -5.774 9.503 2.705 1.00 0.00 N ATOM 0 H ARG B 29 -9.363 10.749 -3.607 1.00 0.00 H new ATOM 0 HA ARG B 29 -6.577 10.563 -4.253 1.00 0.00 H new ATOM 0 HB2 ARG B 29 -6.336 11.714 -2.314 1.00 0.00 H new ATOM 0 HB3 ARG B 29 -8.076 11.897 -2.414 1.00 0.00 H new ATOM 0 HG2 ARG B 29 -8.295 9.746 -1.026 1.00 0.00 H new ATOM 0 HG3 ARG B 29 -6.557 9.784 -0.802 1.00 0.00 H new ATOM 0 HD2 ARG B 29 -7.383 12.423 -0.152 1.00 0.00 H new ATOM 0 HD3 ARG B 29 -8.640 11.411 0.530 1.00 0.00 H new ATOM 0 HE ARG B 29 -6.111 11.759 1.751 1.00 0.00 H new ATOM 0 HH11 ARG B 29 -8.104 9.140 0.566 1.00 0.00 H new ATOM 0 HH12 ARG B 29 -7.371 7.940 1.635 1.00 0.00 H new ATOM 0 HH21 ARG B 29 -5.162 10.221 3.093 1.00 0.00 H new ATOM 0 HH22 ARG B 29 -5.721 8.545 3.052 1.00 0.00 H new ATOM 494 N LYS B 30 -7.908 7.920 -3.024 1.00 0.00 N ATOM 495 CA LYS B 30 -7.627 6.514 -2.656 1.00 0.00 C ATOM 496 C LYS B 30 -6.873 5.841 -3.805 1.00 0.00 C ATOM 497 O LYS B 30 -6.205 4.843 -3.618 1.00 0.00 O ATOM 498 CB LYS B 30 -8.942 5.771 -2.400 1.00 0.00 C ATOM 499 CG LYS B 30 -9.762 6.509 -1.329 1.00 0.00 C ATOM 500 CD LYS B 30 -9.161 6.273 0.063 1.00 0.00 C ATOM 501 CE LYS B 30 -10.171 6.704 1.130 1.00 0.00 C ATOM 502 NZ LYS B 30 -10.644 8.088 0.838 1.00 0.00 N ATOM 0 H LYS B 30 -8.893 8.141 -3.170 1.00 0.00 H new ATOM 0 HA LYS B 30 -7.022 6.487 -1.750 1.00 0.00 H new ATOM 0 HB2 LYS B 30 -9.515 5.700 -3.324 1.00 0.00 H new ATOM 0 HB3 LYS B 30 -8.736 4.752 -2.074 1.00 0.00 H new ATOM 0 HG2 LYS B 30 -9.780 7.577 -1.548 1.00 0.00 H new ATOM 0 HG3 LYS B 30 -10.795 6.162 -1.350 1.00 0.00 H new ATOM 0 HD2 LYS B 30 -8.909 5.220 0.189 1.00 0.00 H new ATOM 0 HD3 LYS B 30 -8.235 6.838 0.173 1.00 0.00 H new ATOM 0 HE2 LYS B 30 -11.016 6.015 1.145 1.00 0.00 H new ATOM 0 HE3 LYS B 30 -9.711 6.666 2.117 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 -10.775 8.606 1.730 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 -9.939 8.580 0.253 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 -11.549 8.045 0.327 1.00 0.00 H new ATOM 516 N GLU B 31 -6.971 6.376 -4.995 1.00 0.00 N ATOM 517 CA GLU B 31 -6.253 5.753 -6.140 1.00 0.00 C ATOM 518 C GLU B 31 -4.743 5.954 -5.953 1.00 0.00 C ATOM 519 O GLU B 31 -3.977 5.013 -5.976 1.00 0.00 O ATOM 520 CB GLU B 31 -6.768 6.374 -7.469 1.00 0.00 C ATOM 521 CG GLU B 31 -5.616 6.714 -8.429 1.00 0.00 C ATOM 522 CD GLU B 31 -6.191 7.104 -9.792 1.00 0.00 C ATOM 523 OE1 GLU B 31 -7.364 6.848 -10.011 1.00 0.00 O ATOM 524 OE2 GLU B 31 -5.450 7.651 -10.591 1.00 0.00 O ATOM 0 H GLU B 31 -7.513 7.210 -5.219 1.00 0.00 H new ATOM 0 HA GLU B 31 -6.445 4.681 -6.181 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -7.451 5.677 -7.954 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -7.337 7.278 -7.251 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -5.021 7.533 -8.025 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -4.950 5.857 -8.534 1.00 0.00 H new ATOM 531 N PHE B 32 -4.312 7.165 -5.770 1.00 0.00 N ATOM 532 CA PHE B 32 -2.853 7.403 -5.582 1.00 0.00 C ATOM 533 C PHE B 32 -2.399 6.705 -4.305 1.00 0.00 C ATOM 534 O PHE B 32 -1.299 6.199 -4.208 1.00 0.00 O ATOM 535 CB PHE B 32 -2.569 8.911 -5.465 1.00 0.00 C ATOM 536 CG PHE B 32 -1.125 9.198 -5.815 1.00 0.00 C ATOM 537 CD1 PHE B 32 -0.109 8.802 -4.943 1.00 0.00 C ATOM 538 CD2 PHE B 32 -0.804 9.862 -7.007 1.00 0.00 C ATOM 539 CE1 PHE B 32 1.230 9.066 -5.258 1.00 0.00 C ATOM 540 CE2 PHE B 32 0.534 10.127 -7.324 1.00 0.00 C ATOM 541 CZ PHE B 32 1.552 9.729 -6.448 1.00 0.00 C ATOM 0 H PHE B 32 -4.899 7.998 -5.742 1.00 0.00 H new ATOM 0 HA PHE B 32 -2.311 7.008 -6.441 1.00 0.00 H new ATOM 0 HB2 PHE B 32 -3.230 9.466 -6.131 1.00 0.00 H new ATOM 0 HB3 PHE B 32 -2.780 9.251 -4.451 1.00 0.00 H new ATOM 0 HD1 PHE B 32 -0.356 8.291 -4.024 1.00 0.00 H new ATOM 0 HD2 PHE B 32 -1.589 10.170 -7.682 1.00 0.00 H new ATOM 0 HE1 PHE B 32 2.014 8.758 -4.582 1.00 0.00 H new ATOM 0 HE2 PHE B 32 0.781 10.638 -8.243 1.00 0.00 H new ATOM 0 HZ PHE B 32 2.584 9.933 -6.691 1.00 0.00 H new ATOM 551 N ALA B 33 -3.251 6.693 -3.323 1.00 0.00 N ATOM 552 CA ALA B 33 -2.904 6.062 -2.019 1.00 0.00 C ATOM 553 C ALA B 33 -2.161 4.744 -2.235 1.00 0.00 C ATOM 554 O ALA B 33 -1.158 4.496 -1.611 1.00 0.00 O ATOM 555 CB ALA B 33 -4.185 5.796 -1.229 1.00 0.00 C ATOM 0 H ALA B 33 -4.186 7.098 -3.367 1.00 0.00 H new ATOM 0 HA ALA B 33 -2.256 6.741 -1.465 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -3.934 5.334 -0.274 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -4.705 6.737 -1.051 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -4.831 5.127 -1.797 1.00 0.00 H new ATOM 561 N LYS B 34 -2.647 3.886 -3.091 1.00 0.00 N ATOM 562 CA LYS B 34 -1.954 2.582 -3.310 1.00 0.00 C ATOM 563 C LYS B 34 -0.847 2.704 -4.366 1.00 0.00 C ATOM 564 O LYS B 34 0.132 1.987 -4.310 1.00 0.00 O ATOM 565 CB LYS B 34 -2.983 1.536 -3.749 1.00 0.00 C ATOM 566 CG LYS B 34 -3.910 2.127 -4.828 1.00 0.00 C ATOM 567 CD LYS B 34 -4.482 1.006 -5.709 1.00 0.00 C ATOM 568 CE LYS B 34 -5.286 0.022 -4.853 1.00 0.00 C ATOM 569 NZ LYS B 34 -5.854 -1.047 -5.725 1.00 0.00 N ATOM 0 H LYS B 34 -3.490 4.030 -3.646 1.00 0.00 H new ATOM 0 HA LYS B 34 -1.485 2.277 -2.374 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -2.474 0.655 -4.139 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -3.571 1.211 -2.891 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -4.723 2.679 -4.356 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -3.357 2.837 -5.443 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -5.120 1.431 -6.484 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -3.672 0.482 -6.216 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -4.646 -0.419 -4.089 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -6.088 0.546 -4.333 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -6.400 -1.715 -5.144 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -6.478 -0.618 -6.438 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -5.081 -1.554 -6.201 1.00 0.00 H new ATOM 583 N PHE B 35 -0.970 3.599 -5.319 1.00 0.00 N ATOM 584 CA PHE B 35 0.104 3.747 -6.347 1.00 0.00 C ATOM 585 C PHE B 35 1.447 3.781 -5.623 1.00 0.00 C ATOM 586 O PHE B 35 2.465 3.327 -6.104 1.00 0.00 O ATOM 587 CB PHE B 35 -0.098 5.077 -7.074 1.00 0.00 C ATOM 588 CG PHE B 35 -1.166 4.998 -8.152 1.00 0.00 C ATOM 589 CD1 PHE B 35 -2.138 3.989 -8.150 1.00 0.00 C ATOM 590 CD2 PHE B 35 -1.173 5.962 -9.168 1.00 0.00 C ATOM 591 CE1 PHE B 35 -3.109 3.946 -9.158 1.00 0.00 C ATOM 592 CE2 PHE B 35 -2.143 5.919 -10.176 1.00 0.00 C ATOM 593 CZ PHE B 35 -3.111 4.911 -10.171 1.00 0.00 C ATOM 0 H PHE B 35 -1.765 4.229 -5.427 1.00 0.00 H new ATOM 0 HA PHE B 35 0.074 2.924 -7.060 1.00 0.00 H new ATOM 0 HB2 PHE B 35 -0.374 5.844 -6.350 1.00 0.00 H new ATOM 0 HB3 PHE B 35 0.845 5.388 -7.524 1.00 0.00 H new ATOM 0 HD1 PHE B 35 -2.138 3.243 -7.369 1.00 0.00 H new ATOM 0 HD2 PHE B 35 -0.426 6.742 -9.174 1.00 0.00 H new ATOM 0 HE1 PHE B 35 -3.857 3.167 -9.153 1.00 0.00 H new ATOM 0 HE2 PHE B 35 -2.143 6.665 -10.957 1.00 0.00 H new ATOM 0 HZ PHE B 35 -3.860 4.877 -10.948 1.00 0.00 H new ATOM 603 N GLU B 36 1.420 4.332 -4.458 1.00 0.00 N ATOM 604 CA GLU B 36 2.630 4.447 -3.622 1.00 0.00 C ATOM 605 C GLU B 36 3.380 3.105 -3.565 1.00 0.00 C ATOM 606 O GLU B 36 4.568 3.064 -3.313 1.00 0.00 O ATOM 607 CB GLU B 36 2.172 4.868 -2.220 1.00 0.00 C ATOM 608 CG GLU B 36 1.527 3.692 -1.481 1.00 0.00 C ATOM 609 CD GLU B 36 0.955 4.184 -0.151 1.00 0.00 C ATOM 610 OE1 GLU B 36 1.218 5.324 0.198 1.00 0.00 O ATOM 611 OE2 GLU B 36 0.264 3.415 0.496 1.00 0.00 O ATOM 0 H GLU B 36 0.578 4.722 -4.034 1.00 0.00 H new ATOM 0 HA GLU B 36 3.317 5.183 -4.040 1.00 0.00 H new ATOM 0 HB2 GLU B 36 3.024 5.238 -1.650 1.00 0.00 H new ATOM 0 HB3 GLU B 36 1.460 5.689 -2.297 1.00 0.00 H new ATOM 0 HG2 GLU B 36 0.736 3.254 -2.090 1.00 0.00 H new ATOM 0 HG3 GLU B 36 2.265 2.909 -1.305 1.00 0.00 H new ATOM 618 N GLU B 37 2.700 2.010 -3.791 1.00 0.00 N ATOM 619 CA GLU B 37 3.382 0.681 -3.743 1.00 0.00 C ATOM 620 C GLU B 37 3.953 0.381 -5.117 1.00 0.00 C ATOM 621 O GLU B 37 4.989 -0.237 -5.267 1.00 0.00 O ATOM 622 CB GLU B 37 2.370 -0.402 -3.361 1.00 0.00 C ATOM 623 CG GLU B 37 1.764 -0.075 -1.995 1.00 0.00 C ATOM 624 CD GLU B 37 0.811 -1.194 -1.574 1.00 0.00 C ATOM 625 OE1 GLU B 37 -0.049 -1.542 -2.367 1.00 0.00 O ATOM 626 OE2 GLU B 37 0.957 -1.685 -0.467 1.00 0.00 O ATOM 0 H GLU B 37 1.704 1.978 -4.006 1.00 0.00 H new ATOM 0 HA GLU B 37 4.181 0.698 -3.002 1.00 0.00 H new ATOM 0 HB2 GLU B 37 1.584 -0.462 -4.114 1.00 0.00 H new ATOM 0 HB3 GLU B 37 2.858 -1.376 -3.330 1.00 0.00 H new ATOM 0 HG2 GLU B 37 2.555 0.041 -1.254 1.00 0.00 H new ATOM 0 HG3 GLU B 37 1.229 0.874 -2.041 1.00 0.00 H new ATOM 633 N GLU B 38 3.263 0.825 -6.118 1.00 0.00 N ATOM 634 CA GLU B 38 3.698 0.601 -7.516 1.00 0.00 C ATOM 635 C GLU B 38 5.207 0.859 -7.644 1.00 0.00 C ATOM 636 O GLU B 38 5.897 0.215 -8.409 1.00 0.00 O ATOM 637 CB GLU B 38 2.867 1.552 -8.408 1.00 0.00 C ATOM 638 CG GLU B 38 3.664 2.807 -8.799 1.00 0.00 C ATOM 639 CD GLU B 38 2.727 3.820 -9.462 1.00 0.00 C ATOM 640 OE1 GLU B 38 1.548 3.796 -9.150 1.00 0.00 O ATOM 641 OE2 GLU B 38 3.206 4.601 -10.267 1.00 0.00 O ATOM 0 H GLU B 38 2.392 1.348 -6.024 1.00 0.00 H new ATOM 0 HA GLU B 38 3.531 -0.430 -7.829 1.00 0.00 H new ATOM 0 HB2 GLU B 38 2.554 1.025 -9.309 1.00 0.00 H new ATOM 0 HB3 GLU B 38 1.960 1.847 -7.880 1.00 0.00 H new ATOM 0 HG2 GLU B 38 4.126 3.247 -7.916 1.00 0.00 H new ATOM 0 HG3 GLU B 38 4.471 2.541 -9.482 1.00 0.00 H new ATOM 648 N ARG B 39 5.717 1.796 -6.896 1.00 0.00 N ATOM 649 CA ARG B 39 7.174 2.100 -6.968 1.00 0.00 C ATOM 650 C ARG B 39 7.976 0.829 -6.704 1.00 0.00 C ATOM 651 O ARG B 39 8.740 0.375 -7.532 1.00 0.00 O ATOM 652 CB ARG B 39 7.524 3.134 -5.890 1.00 0.00 C ATOM 653 CG ARG B 39 8.965 3.684 -6.106 1.00 0.00 C ATOM 654 CD ARG B 39 8.943 5.203 -6.345 1.00 0.00 C ATOM 655 NE ARG B 39 7.848 5.560 -7.310 1.00 0.00 N ATOM 656 CZ ARG B 39 7.765 5.004 -8.490 1.00 0.00 C ATOM 657 NH1 ARG B 39 8.741 4.269 -8.948 1.00 0.00 N ATOM 658 NH2 ARG B 39 6.723 5.232 -9.240 1.00 0.00 N ATOM 0 H ARG B 39 5.187 2.366 -6.236 1.00 0.00 H new ATOM 0 HA ARG B 39 7.414 2.489 -7.958 1.00 0.00 H new ATOM 0 HB2 ARG B 39 6.807 3.955 -5.919 1.00 0.00 H new ATOM 0 HB3 ARG B 39 7.447 2.679 -4.903 1.00 0.00 H new ATOM 0 HG2 ARG B 39 9.579 3.458 -5.234 1.00 0.00 H new ATOM 0 HG3 ARG B 39 9.425 3.184 -6.958 1.00 0.00 H new ATOM 0 HD2 ARG B 39 8.790 5.725 -5.400 1.00 0.00 H new ATOM 0 HD3 ARG B 39 9.905 5.531 -6.738 1.00 0.00 H new ATOM 0 HE ARG B 39 7.152 6.254 -7.037 1.00 0.00 H new ATOM 0 HH11 ARG B 39 9.578 4.124 -8.384 1.00 0.00 H new ATOM 0 HH12 ARG B 39 8.667 3.839 -9.870 1.00 0.00 H new ATOM 0 HH21 ARG B 39 5.977 5.842 -8.905 1.00 0.00 H new ATOM 0 HH22 ARG B 39 6.654 4.800 -10.162 1.00 0.00 H new