USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 60 GLN : amide:sc= -0.322 K(o=2.4,f=-11!) USER MOD Set 1.2: A 87 LYS NZ :NH3+ -172:sc= 2.71 (180deg=0.765) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ -128:sc= 0.91 (180deg=-5.09!) USER MOD Single : A 71 LYS NZ :NH3+ -165:sc= 1.25 (180deg=0.217!) USER MOD Single : A 79 THR OG1 : rot -54:sc= -3.34! USER MOD Single : A 80 SER OG : rot -53:sc= 1.08 USER MOD Single : A 82 ASN : amide:sc= 0.875 K(o=0.87,f=-13!) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N VAL A 52 8.174 -5.293 -7.093 1.00 1.27 N ATOM 49 CA VAL A 52 8.062 -4.479 -5.840 1.00 1.07 C ATOM 50 C VAL A 52 8.201 -5.382 -4.608 1.00 0.87 C ATOM 51 O VAL A 52 7.987 -6.579 -4.691 1.00 0.81 O ATOM 52 CB VAL A 52 6.694 -3.783 -5.788 1.00 1.21 C ATOM 53 CG1 VAL A 52 6.712 -2.541 -6.677 1.00 1.83 C ATOM 54 CG2 VAL A 52 5.597 -4.744 -6.266 1.00 1.44 C ATOM 0 HA VAL A 52 8.858 -3.734 -5.841 1.00 1.07 H new ATOM 0 HB VAL A 52 6.486 -3.488 -4.760 1.00 1.21 H new ATOM 0 HG11 VAL A 52 5.739 -2.051 -6.637 1.00 1.83 H new ATOM 0 HG12 VAL A 52 7.480 -1.853 -6.325 1.00 1.83 H new ATOM 0 HG13 VAL A 52 6.929 -2.832 -7.705 1.00 1.83 H new ATOM 0 HG21 VAL A 52 4.630 -4.242 -6.226 1.00 1.44 H new ATOM 0 HG22 VAL A 52 5.804 -5.051 -7.291 1.00 1.44 H new ATOM 0 HG23 VAL A 52 5.577 -5.623 -5.621 1.00 1.44 H new ATOM 64 N PRO A 53 8.541 -4.773 -3.494 1.00 0.82 N ATOM 65 CA PRO A 53 8.696 -5.482 -2.201 1.00 0.70 C ATOM 66 C PRO A 53 7.336 -6.052 -1.773 1.00 0.58 C ATOM 67 O PRO A 53 6.312 -5.394 -1.888 1.00 0.86 O ATOM 68 CB PRO A 53 9.183 -4.428 -1.198 1.00 0.77 C ATOM 69 CG PRO A 53 9.293 -3.086 -1.947 1.00 0.92 C ATOM 70 CD PRO A 53 8.818 -3.319 -3.386 1.00 0.95 C ATOM 0 HA PRO A 53 9.400 -6.312 -2.264 1.00 0.70 H new ATOM 0 HB2 PRO A 53 8.487 -4.344 -0.363 1.00 0.77 H new ATOM 0 HB3 PRO A 53 10.149 -4.714 -0.781 1.00 0.77 H new ATOM 0 HG2 PRO A 53 8.683 -2.325 -1.461 1.00 0.92 H new ATOM 0 HG3 PRO A 53 10.321 -2.725 -1.937 1.00 0.92 H new ATOM 0 HD2 PRO A 53 7.924 -2.734 -3.601 1.00 0.95 H new ATOM 0 HD3 PRO A 53 9.580 -3.012 -4.103 1.00 0.95 H new ATOM 78 N MET A 54 7.315 -7.268 -1.288 1.00 0.55 N ATOM 79 CA MET A 54 6.023 -7.890 -0.856 1.00 0.55 C ATOM 80 C MET A 54 5.451 -7.098 0.329 1.00 0.50 C ATOM 81 O MET A 54 6.117 -6.898 1.331 1.00 0.70 O ATOM 82 CB MET A 54 6.259 -9.353 -0.443 1.00 0.79 C ATOM 83 CG MET A 54 7.052 -10.095 -1.528 1.00 1.38 C ATOM 84 SD MET A 54 6.402 -9.679 -3.167 1.00 1.55 S ATOM 85 CE MET A 54 5.248 -11.064 -3.314 1.00 1.49 C ATOM 0 H MET A 54 8.138 -7.859 -1.172 1.00 0.55 H new ATOM 0 HA MET A 54 5.314 -7.868 -1.684 1.00 0.55 H new ATOM 0 HB2 MET A 54 6.802 -9.388 0.501 1.00 0.79 H new ATOM 0 HB3 MET A 54 5.303 -9.850 -0.279 1.00 0.79 H new ATOM 0 HG2 MET A 54 8.106 -9.826 -1.467 1.00 1.38 H new ATOM 0 HG3 MET A 54 6.988 -11.171 -1.365 1.00 1.38 H new ATOM 0 HE1 MET A 54 4.728 -11.004 -4.270 1.00 1.49 H new ATOM 0 HE2 MET A 54 5.798 -12.003 -3.258 1.00 1.49 H new ATOM 0 HE3 MET A 54 4.522 -11.020 -2.502 1.00 1.49 H new ATOM 95 N CYS A 55 4.230 -6.630 0.214 1.00 0.45 N ATOM 96 CA CYS A 55 3.615 -5.832 1.327 1.00 0.58 C ATOM 97 C CYS A 55 2.858 -6.744 2.303 1.00 0.60 C ATOM 98 O CYS A 55 2.339 -7.782 1.931 1.00 1.19 O ATOM 99 CB CYS A 55 2.638 -4.810 0.742 1.00 0.78 C ATOM 100 SG CYS A 55 2.796 -3.246 1.635 1.00 1.09 S ATOM 0 H CYS A 55 3.632 -6.765 -0.601 1.00 0.45 H new ATOM 0 HA CYS A 55 4.414 -5.325 1.867 1.00 0.58 H new ATOM 0 HB2 CYS A 55 2.844 -4.659 -0.318 1.00 0.78 H new ATOM 0 HB3 CYS A 55 1.617 -5.183 0.818 1.00 0.78 H new ATOM 105 N ASP A 56 2.779 -6.344 3.549 1.00 0.57 N ATOM 106 CA ASP A 56 2.044 -7.156 4.569 1.00 0.53 C ATOM 107 C ASP A 56 0.550 -6.754 4.557 1.00 0.49 C ATOM 108 O ASP A 56 0.144 -5.847 3.855 1.00 0.52 O ATOM 109 CB ASP A 56 2.692 -6.906 5.948 1.00 0.61 C ATOM 110 CG ASP A 56 1.680 -7.040 7.085 1.00 1.16 C ATOM 111 OD1 ASP A 56 1.313 -8.161 7.397 1.00 1.73 O ATOM 112 OD2 ASP A 56 1.282 -6.020 7.617 1.00 1.69 O ATOM 0 H ASP A 56 3.195 -5.484 3.905 1.00 0.57 H new ATOM 0 HA ASP A 56 2.105 -8.221 4.344 1.00 0.53 H new ATOM 0 HB2 ASP A 56 3.506 -7.615 6.101 1.00 0.61 H new ATOM 0 HB3 ASP A 56 3.130 -5.908 5.968 1.00 0.61 H new ATOM 117 N ALA A 57 -0.265 -7.436 5.322 1.00 0.52 N ATOM 118 CA ALA A 57 -1.731 -7.120 5.365 1.00 0.57 C ATOM 119 C ALA A 57 -1.969 -5.734 6.003 1.00 0.59 C ATOM 120 O ALA A 57 -2.688 -4.913 5.460 1.00 1.25 O ATOM 121 CB ALA A 57 -2.458 -8.198 6.177 1.00 0.71 C ATOM 0 H ALA A 57 0.023 -8.206 5.925 1.00 0.52 H new ATOM 0 HA ALA A 57 -2.119 -7.102 4.347 1.00 0.57 H new ATOM 0 HB1 ALA A 57 -3.524 -7.972 6.210 1.00 0.71 H new ATOM 0 HB2 ALA A 57 -2.308 -9.170 5.707 1.00 0.71 H new ATOM 0 HB3 ALA A 57 -2.060 -8.220 7.191 1.00 0.71 H new ATOM 127 N GLY A 58 -1.373 -5.470 7.144 1.00 0.59 N ATOM 128 CA GLY A 58 -1.565 -4.140 7.820 1.00 0.62 C ATOM 129 C GLY A 58 -0.525 -3.126 7.319 1.00 0.58 C ATOM 130 O GLY A 58 -0.814 -1.941 7.192 1.00 1.09 O ATOM 0 H GLY A 58 -0.760 -6.118 7.639 1.00 0.59 H new ATOM 0 HA2 GLY A 58 -2.570 -3.767 7.622 1.00 0.62 H new ATOM 0 HA3 GLY A 58 -1.475 -4.258 8.900 1.00 0.62 H new ATOM 134 N GLU A 59 0.680 -3.577 7.048 1.00 0.51 N ATOM 135 CA GLU A 59 1.764 -2.659 6.564 1.00 0.42 C ATOM 136 C GLU A 59 1.229 -1.718 5.470 1.00 0.36 C ATOM 137 O GLU A 59 0.320 -2.052 4.726 1.00 0.45 O ATOM 138 CB GLU A 59 2.921 -3.496 6.008 1.00 0.44 C ATOM 139 CG GLU A 59 4.076 -2.573 5.594 1.00 0.77 C ATOM 140 CD GLU A 59 4.490 -1.679 6.771 1.00 1.06 C ATOM 141 OE1 GLU A 59 5.231 -2.149 7.617 1.00 1.87 O ATOM 142 OE2 GLU A 59 4.055 -0.537 6.803 1.00 1.53 O ATOM 0 H GLU A 59 0.961 -4.553 7.143 1.00 0.51 H new ATOM 0 HA GLU A 59 2.114 -2.052 7.399 1.00 0.42 H new ATOM 0 HB2 GLU A 59 3.263 -4.207 6.760 1.00 0.44 H new ATOM 0 HB3 GLU A 59 2.582 -4.078 5.151 1.00 0.44 H new ATOM 0 HG2 GLU A 59 4.927 -3.169 5.264 1.00 0.77 H new ATOM 0 HG3 GLU A 59 3.772 -1.956 4.749 1.00 0.77 H new ATOM 149 N GLN A 60 1.786 -0.538 5.372 1.00 0.36 N ATOM 150 CA GLN A 60 1.317 0.440 4.346 1.00 0.37 C ATOM 151 C GLN A 60 1.777 0.019 2.943 1.00 0.34 C ATOM 152 O GLN A 60 2.958 -0.070 2.660 1.00 0.38 O ATOM 153 CB GLN A 60 1.874 1.826 4.677 1.00 0.43 C ATOM 154 CG GLN A 60 0.900 2.894 4.170 1.00 0.53 C ATOM 155 CD GLN A 60 0.199 3.562 5.356 1.00 0.81 C ATOM 156 OE1 GLN A 60 -0.284 2.892 6.248 1.00 1.43 O ATOM 157 NE2 GLN A 60 0.114 4.859 5.395 1.00 0.95 N ATOM 0 H GLN A 60 2.550 -0.209 5.962 1.00 0.36 H new ATOM 0 HA GLN A 60 0.227 0.466 4.357 1.00 0.37 H new ATOM 0 HB2 GLN A 60 2.015 1.927 5.753 1.00 0.43 H new ATOM 0 HB3 GLN A 60 2.852 1.959 4.213 1.00 0.43 H new ATOM 0 HG2 GLN A 60 1.437 3.641 3.586 1.00 0.53 H new ATOM 0 HG3 GLN A 60 0.162 2.441 3.508 1.00 0.53 H new ATOM 0 HE21 GLN A 60 0.520 5.419 4.646 1.00 0.95 H new ATOM 0 HE22 GLN A 60 -0.359 5.316 6.175 1.00 0.95 H new ATOM 166 N CYS A 61 0.841 -0.224 2.055 1.00 0.33 N ATOM 167 CA CYS A 61 1.203 -0.626 0.656 1.00 0.35 C ATOM 168 C CYS A 61 1.219 0.603 -0.272 1.00 0.33 C ATOM 169 O CYS A 61 1.688 0.535 -1.402 1.00 0.33 O ATOM 170 CB CYS A 61 0.177 -1.647 0.140 1.00 0.44 C ATOM 171 SG CYS A 61 -1.259 -0.781 -0.549 1.00 0.49 S ATOM 0 H CYS A 61 -0.160 -0.161 2.239 1.00 0.33 H new ATOM 0 HA CYS A 61 2.198 -1.071 0.662 1.00 0.35 H new ATOM 0 HB2 CYS A 61 0.632 -2.280 -0.622 1.00 0.44 H new ATOM 0 HB3 CYS A 61 -0.137 -2.302 0.952 1.00 0.44 H new ATOM 176 N ALA A 62 0.719 1.722 0.191 1.00 0.33 N ATOM 177 CA ALA A 62 0.691 2.962 -0.649 1.00 0.34 C ATOM 178 C ALA A 62 0.260 4.160 0.214 1.00 0.38 C ATOM 179 O ALA A 62 -0.674 4.067 0.990 1.00 0.45 O ATOM 180 CB ALA A 62 -0.309 2.762 -1.794 1.00 0.35 C ATOM 0 H ALA A 62 0.325 1.831 1.125 1.00 0.33 H new ATOM 0 HA ALA A 62 1.683 3.157 -1.056 1.00 0.34 H new ATOM 0 HB1 ALA A 62 -0.338 3.659 -2.413 1.00 0.35 H new ATOM 0 HB2 ALA A 62 -0.001 1.912 -2.402 1.00 0.35 H new ATOM 0 HB3 ALA A 62 -1.300 2.573 -1.382 1.00 0.35 H new ATOM 186 N VAL A 63 0.937 5.278 0.098 1.00 0.39 N ATOM 187 CA VAL A 63 0.560 6.469 0.934 1.00 0.42 C ATOM 188 C VAL A 63 -0.317 7.448 0.141 1.00 0.26 C ATOM 189 O VAL A 63 0.059 7.920 -0.923 1.00 0.50 O ATOM 190 CB VAL A 63 1.815 7.208 1.419 1.00 0.58 C ATOM 191 CG1 VAL A 63 2.550 6.357 2.446 1.00 0.99 C ATOM 192 CG2 VAL A 63 2.757 7.484 0.248 1.00 0.59 C ATOM 0 H VAL A 63 1.727 5.420 -0.532 1.00 0.39 H new ATOM 0 HA VAL A 63 -0.003 6.099 1.791 1.00 0.42 H new ATOM 0 HB VAL A 63 1.506 8.152 1.867 1.00 0.58 H new ATOM 0 HG11 VAL A 63 3.440 6.886 2.787 1.00 0.99 H new ATOM 0 HG12 VAL A 63 1.894 6.165 3.295 1.00 0.99 H new ATOM 0 HG13 VAL A 63 2.842 5.410 1.992 1.00 0.99 H new ATOM 0 HG21 VAL A 63 3.642 8.008 0.609 1.00 0.59 H new ATOM 0 HG22 VAL A 63 3.055 6.541 -0.209 1.00 0.59 H new ATOM 0 HG23 VAL A 63 2.247 8.100 -0.492 1.00 0.59 H new ATOM 202 N ARG A 64 -1.466 7.780 0.675 1.00 0.45 N ATOM 203 CA ARG A 64 -2.375 8.754 -0.004 1.00 0.39 C ATOM 204 C ARG A 64 -2.180 10.129 0.648 1.00 0.39 C ATOM 205 O ARG A 64 -2.657 10.389 1.743 1.00 0.59 O ATOM 206 CB ARG A 64 -3.832 8.293 0.143 1.00 0.61 C ATOM 207 CG ARG A 64 -4.783 9.369 -0.399 1.00 1.33 C ATOM 208 CD ARG A 64 -6.122 9.277 0.331 1.00 1.68 C ATOM 209 NE ARG A 64 -6.022 10.006 1.633 1.00 2.30 N ATOM 210 CZ ARG A 64 -5.665 9.370 2.704 1.00 2.84 C ATOM 211 NH1 ARG A 64 -6.523 8.635 3.335 1.00 3.58 N ATOM 212 NH2 ARG A 64 -4.445 9.453 3.126 1.00 3.11 N ATOM 0 H ARG A 64 -1.816 7.414 1.561 1.00 0.45 H new ATOM 0 HA ARG A 64 -2.142 8.814 -1.067 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -3.982 7.358 -0.397 1.00 0.61 H new ATOM 0 HB3 ARG A 64 -4.055 8.094 1.191 1.00 0.61 H new ATOM 0 HG2 ARG A 64 -4.348 10.358 -0.260 1.00 1.33 H new ATOM 0 HG3 ARG A 64 -4.930 9.234 -1.470 1.00 1.33 H new ATOM 0 HD2 ARG A 64 -6.914 9.708 -0.281 1.00 1.68 H new ATOM 0 HD3 ARG A 64 -6.385 8.233 0.504 1.00 1.68 H new ATOM 0 HE ARG A 64 -6.235 11.003 1.678 1.00 2.30 H new ATOM 0 HH11 ARG A 64 -7.479 8.557 2.989 1.00 3.58 H new ATOM 0 HH12 ARG A 64 -6.243 8.134 4.178 1.00 3.58 H new ATOM 0 HH21 ARG A 64 -3.766 10.018 2.616 1.00 3.11 H new ATOM 0 HH22 ARG A 64 -4.162 8.953 3.969 1.00 3.11 H new ATOM 226 N LYS A 65 -1.465 11.003 -0.012 1.00 0.48 N ATOM 227 CA LYS A 65 -1.205 12.358 0.559 1.00 0.63 C ATOM 228 C LYS A 65 -0.735 13.311 -0.548 1.00 0.86 C ATOM 229 O LYS A 65 -0.249 12.886 -1.585 1.00 1.70 O ATOM 230 CB LYS A 65 -0.141 12.253 1.671 1.00 0.76 C ATOM 231 CG LYS A 65 1.270 12.049 1.088 1.00 0.86 C ATOM 232 CD LYS A 65 1.377 10.687 0.389 1.00 1.05 C ATOM 233 CE LYS A 65 1.845 10.886 -1.056 1.00 1.83 C ATOM 234 NZ LYS A 65 1.212 9.862 -1.945 1.00 2.47 N ATOM 0 H LYS A 65 -1.048 10.835 -0.927 1.00 0.48 H new ATOM 0 HA LYS A 65 -2.125 12.755 0.988 1.00 0.63 H new ATOM 0 HB2 LYS A 65 -0.157 13.158 2.278 1.00 0.76 H new ATOM 0 HB3 LYS A 65 -0.386 11.422 2.332 1.00 0.76 H new ATOM 0 HG2 LYS A 65 1.494 12.846 0.379 1.00 0.86 H new ATOM 0 HG3 LYS A 65 2.011 12.113 1.885 1.00 0.86 H new ATOM 0 HD2 LYS A 65 2.078 10.047 0.924 1.00 1.05 H new ATOM 0 HD3 LYS A 65 0.411 10.183 0.403 1.00 1.05 H new ATOM 0 HE2 LYS A 65 1.583 11.888 -1.397 1.00 1.83 H new ATOM 0 HE3 LYS A 65 2.931 10.805 -1.110 1.00 1.83 H new ATOM 0 HZ1 LYS A 65 1.949 9.381 -2.500 1.00 2.47 H new ATOM 0 HZ2 LYS A 65 0.705 9.164 -1.364 1.00 2.47 H new ATOM 0 HZ3 LYS A 65 0.542 10.328 -2.590 1.00 2.47 H new ATOM 248 N GLY A 66 -0.892 14.595 -0.338 1.00 1.04 N ATOM 249 CA GLY A 66 -0.473 15.594 -1.370 1.00 1.27 C ATOM 250 C GLY A 66 -1.451 15.551 -2.544 1.00 1.25 C ATOM 251 O GLY A 66 -2.235 16.459 -2.739 1.00 1.76 O ATOM 0 H GLY A 66 -1.295 14.996 0.509 1.00 1.04 H new ATOM 0 HA2 GLY A 66 -0.452 16.594 -0.937 1.00 1.27 H new ATOM 0 HA3 GLY A 66 0.537 15.375 -1.716 1.00 1.27 H new ATOM 255 N ALA A 67 -1.414 14.495 -3.317 1.00 1.22 N ATOM 256 CA ALA A 67 -2.343 14.373 -4.482 1.00 1.42 C ATOM 257 C ALA A 67 -2.354 12.925 -4.990 1.00 0.91 C ATOM 258 O ALA A 67 -3.385 12.280 -5.032 1.00 1.34 O ATOM 259 CB ALA A 67 -1.873 15.306 -5.601 1.00 2.07 C ATOM 0 H ALA A 67 -0.777 13.708 -3.191 1.00 1.22 H new ATOM 0 HA ALA A 67 -3.351 14.649 -4.173 1.00 1.42 H new ATOM 0 HB1 ALA A 67 -2.547 15.221 -6.453 1.00 2.07 H new ATOM 0 HB2 ALA A 67 -1.872 16.335 -5.241 1.00 2.07 H new ATOM 0 HB3 ALA A 67 -0.865 15.028 -5.907 1.00 2.07 H new ATOM 265 N ARG A 68 -1.209 12.412 -5.384 1.00 0.53 N ATOM 266 CA ARG A 68 -1.144 11.008 -5.904 1.00 0.80 C ATOM 267 C ARG A 68 -0.798 10.021 -4.772 1.00 0.71 C ATOM 268 O ARG A 68 -0.470 10.409 -3.654 1.00 1.00 O ATOM 269 CB ARG A 68 -0.087 10.924 -7.015 1.00 1.38 C ATOM 270 CG ARG A 68 1.309 11.176 -6.434 1.00 1.89 C ATOM 271 CD ARG A 68 2.014 12.257 -7.253 1.00 2.64 C ATOM 272 NE ARG A 68 3.473 12.247 -6.932 1.00 3.11 N ATOM 273 CZ ARG A 68 4.333 11.884 -7.832 1.00 3.73 C ATOM 274 NH1 ARG A 68 4.771 12.750 -8.692 1.00 3.93 N ATOM 275 NH2 ARG A 68 4.753 10.658 -7.866 1.00 4.43 N ATOM 0 H ARG A 68 -0.317 12.907 -5.367 1.00 0.53 H new ATOM 0 HA ARG A 68 -2.120 10.737 -6.306 1.00 0.80 H new ATOM 0 HB2 ARG A 68 -0.121 9.942 -7.487 1.00 1.38 H new ATOM 0 HB3 ARG A 68 -0.304 11.658 -7.791 1.00 1.38 H new ATOM 0 HG2 ARG A 68 1.230 11.487 -5.392 1.00 1.89 H new ATOM 0 HG3 ARG A 68 1.892 10.255 -6.448 1.00 1.89 H new ATOM 0 HD2 ARG A 68 1.863 12.079 -8.318 1.00 2.64 H new ATOM 0 HD3 ARG A 68 1.587 13.235 -7.030 1.00 2.64 H new ATOM 0 HE ARG A 68 3.793 12.526 -6.004 1.00 3.11 H new ATOM 0 HH11 ARG A 68 4.439 13.714 -8.659 1.00 3.93 H new ATOM 0 HH12 ARG A 68 5.448 12.467 -9.401 1.00 3.93 H new ATOM 0 HH21 ARG A 68 4.407 9.981 -7.186 1.00 4.43 H new ATOM 0 HH22 ARG A 68 5.429 10.370 -8.573 1.00 4.43 H new ATOM 289 N ILE A 69 -0.872 8.744 -5.062 1.00 0.51 N ATOM 290 CA ILE A 69 -0.559 7.706 -4.031 1.00 0.43 C ATOM 291 C ILE A 69 0.933 7.354 -4.078 1.00 0.46 C ATOM 292 O ILE A 69 1.549 7.340 -5.127 1.00 0.60 O ATOM 293 CB ILE A 69 -1.390 6.439 -4.293 1.00 0.47 C ATOM 294 CG1 ILE A 69 -2.863 6.805 -4.540 1.00 0.50 C ATOM 295 CG2 ILE A 69 -1.298 5.506 -3.083 1.00 0.49 C ATOM 296 CD1 ILE A 69 -3.436 7.554 -3.332 1.00 0.52 C ATOM 0 H ILE A 69 -1.138 8.375 -5.975 1.00 0.51 H new ATOM 0 HA ILE A 69 -0.806 8.104 -3.047 1.00 0.43 H new ATOM 0 HB ILE A 69 -0.995 5.939 -5.177 1.00 0.47 H new ATOM 0 HG12 ILE A 69 -2.946 7.424 -5.433 1.00 0.50 H new ATOM 0 HG13 ILE A 69 -3.443 5.901 -4.724 1.00 0.50 H new ATOM 0 HG21 ILE A 69 -1.887 4.608 -3.270 1.00 0.49 H new ATOM 0 HG22 ILE A 69 -0.257 5.228 -2.916 1.00 0.49 H new ATOM 0 HG23 ILE A 69 -1.684 6.016 -2.200 1.00 0.49 H new ATOM 0 HD11 ILE A 69 -4.479 7.806 -3.522 1.00 0.52 H new ATOM 0 HD12 ILE A 69 -3.371 6.921 -2.447 1.00 0.52 H new ATOM 0 HD13 ILE A 69 -2.866 8.468 -3.167 1.00 0.52 H new ATOM 308 N GLY A 70 1.510 7.058 -2.940 1.00 0.44 N ATOM 309 CA GLY A 70 2.959 6.685 -2.890 1.00 0.52 C ATOM 310 C GLY A 70 3.065 5.167 -2.774 1.00 0.56 C ATOM 311 O GLY A 70 2.870 4.617 -1.711 1.00 1.02 O ATOM 0 H GLY A 70 1.037 7.059 -2.037 1.00 0.44 H new ATOM 0 HA2 GLY A 70 3.471 7.033 -3.787 1.00 0.52 H new ATOM 0 HA3 GLY A 70 3.444 7.165 -2.040 1.00 0.52 H new ATOM 315 N LYS A 71 3.344 4.491 -3.863 1.00 0.40 N ATOM 316 CA LYS A 71 3.439 2.995 -3.834 1.00 0.38 C ATOM 317 C LYS A 71 4.576 2.537 -2.905 1.00 0.36 C ATOM 318 O LYS A 71 5.666 3.077 -2.929 1.00 0.45 O ATOM 319 CB LYS A 71 3.697 2.481 -5.260 1.00 0.50 C ATOM 320 CG LYS A 71 3.608 0.951 -5.288 1.00 0.69 C ATOM 321 CD LYS A 71 2.154 0.513 -5.076 1.00 1.07 C ATOM 322 CE LYS A 71 2.126 -0.905 -4.502 1.00 0.98 C ATOM 323 NZ LYS A 71 1.304 -0.935 -3.254 1.00 1.81 N ATOM 0 H LYS A 71 3.511 4.913 -4.776 1.00 0.40 H new ATOM 0 HA LYS A 71 2.502 2.589 -3.453 1.00 0.38 H new ATOM 0 HB2 LYS A 71 2.967 2.909 -5.948 1.00 0.50 H new ATOM 0 HB3 LYS A 71 4.682 2.803 -5.599 1.00 0.50 H new ATOM 0 HG2 LYS A 71 3.976 0.573 -6.242 1.00 0.69 H new ATOM 0 HG3 LYS A 71 4.243 0.526 -4.510 1.00 0.69 H new ATOM 0 HD2 LYS A 71 1.651 1.201 -4.397 1.00 1.07 H new ATOM 0 HD3 LYS A 71 1.612 0.545 -6.021 1.00 1.07 H new ATOM 0 HE2 LYS A 71 1.712 -1.596 -5.237 1.00 0.98 H new ATOM 0 HE3 LYS A 71 3.141 -1.239 -4.287 1.00 0.98 H new ATOM 0 HZ1 LYS A 71 1.491 -1.817 -2.736 1.00 1.81 H new ATOM 0 HZ2 LYS A 71 1.553 -0.122 -2.655 1.00 1.81 H new ATOM 0 HZ3 LYS A 71 0.295 -0.886 -3.502 1.00 1.81 H new ATOM 337 N LEU A 72 4.322 1.537 -2.091 1.00 0.34 N ATOM 338 CA LEU A 72 5.377 1.024 -1.158 1.00 0.38 C ATOM 339 C LEU A 72 5.633 -0.464 -1.445 1.00 0.38 C ATOM 340 O LEU A 72 6.751 -0.876 -1.699 1.00 0.61 O ATOM 341 CB LEU A 72 4.915 1.186 0.301 1.00 0.42 C ATOM 342 CG LEU A 72 4.230 2.543 0.498 1.00 0.39 C ATOM 343 CD1 LEU A 72 3.591 2.595 1.883 1.00 0.59 C ATOM 344 CD2 LEU A 72 5.264 3.658 0.389 1.00 0.59 C ATOM 0 H LEU A 72 3.426 1.053 -2.033 1.00 0.34 H new ATOM 0 HA LEU A 72 6.294 1.594 -1.310 1.00 0.38 H new ATOM 0 HB2 LEU A 72 4.226 0.383 0.562 1.00 0.42 H new ATOM 0 HB3 LEU A 72 5.771 1.103 0.971 1.00 0.42 H new ATOM 0 HG LEU A 72 3.465 2.673 -0.268 1.00 0.39 H new ATOM 0 HD11 LEU A 72 3.104 3.560 2.023 1.00 0.59 H new ATOM 0 HD12 LEU A 72 2.852 1.799 1.973 1.00 0.59 H new ATOM 0 HD13 LEU A 72 4.360 2.463 2.644 1.00 0.59 H new ATOM 0 HD21 LEU A 72 4.775 4.622 0.529 1.00 0.59 H new ATOM 0 HD22 LEU A 72 6.027 3.523 1.156 1.00 0.59 H new ATOM 0 HD23 LEU A 72 5.730 3.627 -0.596 1.00 0.59 H new ATOM 356 N CYS A 73 4.597 -1.270 -1.401 1.00 0.42 N ATOM 357 CA CYS A 73 4.747 -2.740 -1.662 1.00 0.41 C ATOM 358 C CYS A 73 3.420 -3.301 -2.192 1.00 0.39 C ATOM 359 O CYS A 73 2.374 -2.687 -2.042 1.00 0.57 O ATOM 360 CB CYS A 73 5.126 -3.456 -0.357 1.00 0.48 C ATOM 361 SG CYS A 73 4.583 -2.476 1.070 1.00 0.97 S ATOM 0 H CYS A 73 3.645 -0.969 -1.193 1.00 0.42 H new ATOM 0 HA CYS A 73 5.530 -2.902 -2.402 1.00 0.41 H new ATOM 0 HB2 CYS A 73 4.665 -4.443 -0.327 1.00 0.48 H new ATOM 0 HB3 CYS A 73 6.205 -3.607 -0.316 1.00 0.48 H new ATOM 366 N ASP A 74 3.441 -4.458 -2.807 1.00 0.34 N ATOM 367 CA ASP A 74 2.171 -5.045 -3.341 1.00 0.42 C ATOM 368 C ASP A 74 1.443 -5.827 -2.235 1.00 0.42 C ATOM 369 O ASP A 74 2.058 -6.415 -1.359 1.00 0.88 O ATOM 370 CB ASP A 74 2.487 -5.974 -4.522 1.00 0.52 C ATOM 371 CG ASP A 74 3.079 -7.289 -4.008 1.00 0.93 C ATOM 372 OD1 ASP A 74 4.180 -7.252 -3.493 1.00 1.32 O ATOM 373 OD2 ASP A 74 2.416 -8.303 -4.136 1.00 1.43 O ATOM 0 H ASP A 74 4.278 -5.020 -2.962 1.00 0.34 H new ATOM 0 HA ASP A 74 1.522 -4.239 -3.684 1.00 0.42 H new ATOM 0 HB2 ASP A 74 1.580 -6.172 -5.093 1.00 0.52 H new ATOM 0 HB3 ASP A 74 3.190 -5.489 -5.199 1.00 0.52 H new ATOM 378 N CYS A 75 0.136 -5.828 -2.270 1.00 0.54 N ATOM 379 CA CYS A 75 -0.653 -6.555 -1.226 1.00 0.58 C ATOM 380 C CYS A 75 -0.631 -8.070 -1.484 1.00 0.54 C ATOM 381 O CYS A 75 -0.695 -8.512 -2.615 1.00 0.54 O ATOM 382 CB CYS A 75 -2.093 -6.046 -1.244 1.00 0.76 C ATOM 383 SG CYS A 75 -2.155 -4.450 -0.398 1.00 0.85 S ATOM 0 H CYS A 75 -0.423 -5.355 -2.980 1.00 0.54 H new ATOM 0 HA CYS A 75 -0.206 -6.369 -0.249 1.00 0.58 H new ATOM 0 HB2 CYS A 75 -2.444 -5.943 -2.271 1.00 0.76 H new ATOM 0 HB3 CYS A 75 -2.752 -6.761 -0.751 1.00 0.76 H new ATOM 388 N PRO A 76 -0.544 -8.819 -0.407 1.00 0.56 N ATOM 389 CA PRO A 76 -0.507 -10.305 -0.436 1.00 0.58 C ATOM 390 C PRO A 76 -1.765 -10.864 -1.127 1.00 0.51 C ATOM 391 O PRO A 76 -2.849 -10.310 -1.003 1.00 0.51 O ATOM 392 CB PRO A 76 -0.442 -10.751 1.033 1.00 0.64 C ATOM 393 CG PRO A 76 -0.434 -9.481 1.907 1.00 0.68 C ATOM 394 CD PRO A 76 -0.477 -8.270 0.970 1.00 0.63 C ATOM 0 HA PRO A 76 0.349 -10.676 -1.000 1.00 0.58 H new ATOM 0 HB2 PRO A 76 -1.297 -11.380 1.280 1.00 0.64 H new ATOM 0 HB3 PRO A 76 0.454 -11.345 1.213 1.00 0.64 H new ATOM 0 HG2 PRO A 76 -1.292 -9.474 2.580 1.00 0.68 H new ATOM 0 HG3 PRO A 76 0.460 -9.451 2.530 1.00 0.68 H new ATOM 0 HD2 PRO A 76 -1.343 -7.643 1.182 1.00 0.63 H new ATOM 0 HD3 PRO A 76 0.407 -7.646 1.098 1.00 0.63 H new ATOM 402 N ARG A 77 -1.614 -11.951 -1.862 1.00 0.53 N ATOM 403 CA ARG A 77 -2.775 -12.572 -2.589 1.00 0.54 C ATOM 404 C ARG A 77 -4.014 -12.607 -1.684 1.00 0.49 C ATOM 405 O ARG A 77 -3.978 -13.126 -0.579 1.00 0.53 O ATOM 406 CB ARG A 77 -2.416 -14.001 -3.034 1.00 0.62 C ATOM 407 CG ARG A 77 -1.773 -14.778 -1.876 1.00 0.63 C ATOM 408 CD ARG A 77 -2.333 -16.204 -1.839 1.00 1.01 C ATOM 409 NE ARG A 77 -3.608 -16.220 -1.060 1.00 1.51 N ATOM 410 CZ ARG A 77 -3.580 -16.174 0.236 1.00 2.29 C ATOM 411 NH1 ARG A 77 -3.423 -17.263 0.917 1.00 2.68 N ATOM 412 NH2 ARG A 77 -3.707 -15.039 0.841 1.00 3.18 N ATOM 0 H ARG A 77 -0.726 -12.437 -1.988 1.00 0.53 H new ATOM 0 HA ARG A 77 -2.997 -11.968 -3.469 1.00 0.54 H new ATOM 0 HB2 ARG A 77 -3.313 -14.519 -3.374 1.00 0.62 H new ATOM 0 HB3 ARG A 77 -1.730 -13.963 -3.880 1.00 0.62 H new ATOM 0 HG2 ARG A 77 -0.690 -14.805 -2.000 1.00 0.63 H new ATOM 0 HG3 ARG A 77 -1.973 -14.273 -0.931 1.00 0.63 H new ATOM 0 HD2 ARG A 77 -2.510 -16.563 -2.853 1.00 1.01 H new ATOM 0 HD3 ARG A 77 -1.608 -16.879 -1.384 1.00 1.01 H new ATOM 0 HE ARG A 77 -4.502 -16.267 -1.548 1.00 1.51 H new ATOM 0 HH11 ARG A 77 -3.321 -18.156 0.435 1.00 2.68 H new ATOM 0 HH12 ARG A 77 -3.401 -17.228 1.936 1.00 2.68 H new ATOM 0 HH21 ARG A 77 -3.829 -14.183 0.299 1.00 3.18 H new ATOM 0 HH22 ARG A 77 -3.685 -14.999 1.860 1.00 3.18 H new ATOM 426 N GLY A 78 -5.105 -12.043 -2.142 1.00 0.55 N ATOM 427 CA GLY A 78 -6.354 -12.017 -1.316 1.00 0.62 C ATOM 428 C GLY A 78 -6.544 -10.625 -0.699 1.00 0.55 C ATOM 429 O GLY A 78 -7.613 -10.298 -0.224 1.00 0.60 O ATOM 0 H GLY A 78 -5.185 -11.598 -3.056 1.00 0.55 H new ATOM 0 HA2 GLY A 78 -7.215 -12.271 -1.935 1.00 0.62 H new ATOM 0 HA3 GLY A 78 -6.295 -12.768 -0.529 1.00 0.62 H new ATOM 433 N THR A 79 -5.519 -9.800 -0.703 1.00 0.49 N ATOM 434 CA THR A 79 -5.647 -8.429 -0.118 1.00 0.47 C ATOM 435 C THR A 79 -5.344 -7.374 -1.190 1.00 0.61 C ATOM 436 O THR A 79 -4.426 -7.512 -1.982 1.00 1.16 O ATOM 437 CB THR A 79 -4.677 -8.269 1.067 1.00 0.55 C ATOM 438 OG1 THR A 79 -3.340 -8.156 0.596 1.00 0.71 O ATOM 439 CG2 THR A 79 -4.784 -9.483 1.990 1.00 0.59 C ATOM 0 H THR A 79 -4.600 -10.020 -1.087 1.00 0.49 H new ATOM 0 HA THR A 79 -6.667 -8.289 0.240 1.00 0.47 H new ATOM 0 HB THR A 79 -4.942 -7.365 1.616 1.00 0.55 H new ATOM 0 HG1 THR A 79 -3.131 -8.919 0.017 1.00 0.71 H new ATOM 0 HG21 THR A 79 -4.096 -9.365 2.827 1.00 0.59 H new ATOM 0 HG22 THR A 79 -5.803 -9.565 2.367 1.00 0.59 H new ATOM 0 HG23 THR A 79 -4.529 -10.386 1.435 1.00 0.59 H new ATOM 447 N SER A 80 -6.120 -6.326 -1.220 1.00 0.38 N ATOM 448 CA SER A 80 -5.917 -5.241 -2.228 1.00 0.46 C ATOM 449 C SER A 80 -5.284 -4.006 -1.557 1.00 0.52 C ATOM 450 O SER A 80 -5.049 -3.982 -0.364 1.00 1.46 O ATOM 451 CB SER A 80 -7.275 -4.882 -2.851 1.00 0.57 C ATOM 452 OG SER A 80 -7.838 -3.749 -2.192 1.00 1.39 O ATOM 0 H SER A 80 -6.899 -6.171 -0.580 1.00 0.38 H new ATOM 0 HA SER A 80 -5.240 -5.584 -3.011 1.00 0.46 H new ATOM 0 HB2 SER A 80 -7.151 -4.669 -3.913 1.00 0.57 H new ATOM 0 HB3 SER A 80 -7.954 -5.731 -2.773 1.00 0.57 H new ATOM 0 HG SER A 80 -7.865 -3.912 -1.226 1.00 1.39 H new ATOM 458 N CYS A 81 -5.005 -2.981 -2.324 1.00 0.58 N ATOM 459 CA CYS A 81 -4.383 -1.749 -1.743 1.00 0.43 C ATOM 460 C CYS A 81 -5.462 -0.686 -1.501 1.00 0.41 C ATOM 461 O CYS A 81 -5.964 -0.076 -2.431 1.00 0.52 O ATOM 462 CB CYS A 81 -3.333 -1.201 -2.716 1.00 0.54 C ATOM 463 SG CYS A 81 -1.693 -1.802 -2.238 1.00 0.98 S ATOM 0 H CYS A 81 -5.181 -2.943 -3.328 1.00 0.58 H new ATOM 0 HA CYS A 81 -3.907 -1.999 -0.795 1.00 0.43 H new ATOM 0 HB2 CYS A 81 -3.565 -1.516 -3.733 1.00 0.54 H new ATOM 0 HB3 CYS A 81 -3.349 -0.111 -2.709 1.00 0.54 H new ATOM 468 N ASN A 82 -5.818 -0.457 -0.259 1.00 0.37 N ATOM 469 CA ASN A 82 -6.861 0.570 0.052 1.00 0.50 C ATOM 470 C ASN A 82 -6.213 1.963 0.098 1.00 0.46 C ATOM 471 O ASN A 82 -5.445 2.270 0.993 1.00 0.44 O ATOM 472 CB ASN A 82 -7.508 0.248 1.404 1.00 0.60 C ATOM 473 CG ASN A 82 -8.787 1.070 1.559 1.00 0.87 C ATOM 474 OD1 ASN A 82 -8.730 2.262 1.769 1.00 1.57 O ATOM 475 ND2 ASN A 82 -9.945 0.487 1.461 1.00 1.30 N ATOM 0 H ASN A 82 -5.430 -0.938 0.553 1.00 0.37 H new ATOM 0 HA ASN A 82 -7.628 0.559 -0.723 1.00 0.50 H new ATOM 0 HB2 ASN A 82 -7.736 -0.816 1.467 1.00 0.60 H new ATOM 0 HB3 ASN A 82 -6.816 0.474 2.215 1.00 0.60 H new ATOM 0 HD21 ASN A 82 -10.801 1.033 1.561 1.00 1.30 H new ATOM 0 HD22 ASN A 82 -9.998 -0.516 1.284 1.00 1.30 H new ATOM 482 N SER A 83 -6.516 2.807 -0.863 1.00 0.52 N ATOM 483 CA SER A 83 -5.923 4.187 -0.891 1.00 0.53 C ATOM 484 C SER A 83 -6.514 5.056 0.234 1.00 0.56 C ATOM 485 O SER A 83 -5.948 6.072 0.593 1.00 0.64 O ATOM 486 CB SER A 83 -6.210 4.842 -2.247 1.00 0.61 C ATOM 487 OG SER A 83 -7.606 4.793 -2.510 1.00 1.33 O ATOM 0 H SER A 83 -7.152 2.599 -1.633 1.00 0.52 H new ATOM 0 HA SER A 83 -4.847 4.105 -0.740 1.00 0.53 H new ATOM 0 HB2 SER A 83 -5.866 5.876 -2.244 1.00 0.61 H new ATOM 0 HB3 SER A 83 -5.662 4.326 -3.036 1.00 0.61 H new ATOM 0 HG SER A 83 -7.791 5.213 -3.376 1.00 1.33 H new ATOM 493 N PHE A 84 -7.636 4.664 0.796 1.00 0.57 N ATOM 494 CA PHE A 84 -8.255 5.463 1.904 1.00 0.61 C ATOM 495 C PHE A 84 -7.643 5.031 3.242 1.00 0.56 C ATOM 496 O PHE A 84 -7.229 5.850 4.042 1.00 0.56 O ATOM 497 CB PHE A 84 -9.774 5.215 1.952 1.00 0.73 C ATOM 498 CG PHE A 84 -10.371 5.313 0.567 1.00 0.80 C ATOM 499 CD1 PHE A 84 -10.701 6.564 0.032 1.00 1.36 C ATOM 500 CD2 PHE A 84 -10.591 4.151 -0.185 1.00 1.18 C ATOM 501 CE1 PHE A 84 -11.255 6.654 -1.250 1.00 1.59 C ATOM 502 CE2 PHE A 84 -11.144 4.241 -1.467 1.00 1.28 C ATOM 503 CZ PHE A 84 -11.474 5.492 -2.000 1.00 1.25 C ATOM 0 H PHE A 84 -8.150 3.823 0.534 1.00 0.57 H new ATOM 0 HA PHE A 84 -8.066 6.521 1.725 1.00 0.61 H new ATOM 0 HB2 PHE A 84 -9.974 4.229 2.372 1.00 0.73 H new ATOM 0 HB3 PHE A 84 -10.247 5.944 2.610 1.00 0.73 H new ATOM 0 HD1 PHE A 84 -10.528 7.460 0.609 1.00 1.36 H new ATOM 0 HD2 PHE A 84 -10.334 3.186 0.225 1.00 1.18 H new ATOM 0 HE1 PHE A 84 -11.513 7.619 -1.661 1.00 1.59 H new ATOM 0 HE2 PHE A 84 -11.316 3.345 -2.045 1.00 1.28 H new ATOM 0 HZ PHE A 84 -11.898 5.561 -2.991 1.00 1.25 H new ATOM 513 N LEU A 85 -7.604 3.742 3.482 1.00 0.54 N ATOM 514 CA LEU A 85 -7.045 3.205 4.764 1.00 0.54 C ATOM 515 C LEU A 85 -5.521 3.017 4.661 1.00 0.41 C ATOM 516 O LEU A 85 -4.835 2.969 5.667 1.00 0.41 O ATOM 517 CB LEU A 85 -7.698 1.848 5.056 1.00 0.65 C ATOM 518 CG LEU A 85 -9.061 2.045 5.725 1.00 0.85 C ATOM 519 CD1 LEU A 85 -10.015 2.766 4.772 1.00 1.83 C ATOM 520 CD2 LEU A 85 -9.642 0.675 6.073 1.00 1.44 C ATOM 0 H LEU A 85 -7.941 3.029 2.835 1.00 0.54 H new ATOM 0 HA LEU A 85 -7.254 3.914 5.565 1.00 0.54 H new ATOM 0 HB2 LEU A 85 -7.818 1.288 4.129 1.00 0.65 H new ATOM 0 HB3 LEU A 85 -7.050 1.257 5.703 1.00 0.65 H new ATOM 0 HG LEU A 85 -8.938 2.645 6.627 1.00 0.85 H new ATOM 0 HD11 LEU A 85 -10.981 2.901 5.258 1.00 1.83 H new ATOM 0 HD12 LEU A 85 -9.601 3.740 4.511 1.00 1.83 H new ATOM 0 HD13 LEU A 85 -10.144 2.172 3.867 1.00 1.83 H new ATOM 0 HD21 LEU A 85 -10.614 0.802 6.550 1.00 1.44 H new ATOM 0 HD22 LEU A 85 -9.759 0.088 5.162 1.00 1.44 H new ATOM 0 HD23 LEU A 85 -8.968 0.156 6.755 1.00 1.44 H new ATOM 532 N LEU A 86 -4.994 2.887 3.461 1.00 0.34 N ATOM 533 CA LEU A 86 -3.515 2.677 3.282 1.00 0.29 C ATOM 534 C LEU A 86 -3.116 1.310 3.875 1.00 0.28 C ATOM 535 O LEU A 86 -2.006 1.110 4.350 1.00 0.36 O ATOM 536 CB LEU A 86 -2.738 3.819 3.961 1.00 0.35 C ATOM 537 CG LEU A 86 -3.380 5.167 3.608 1.00 0.41 C ATOM 538 CD1 LEU A 86 -2.548 6.302 4.202 1.00 0.48 C ATOM 539 CD2 LEU A 86 -3.438 5.323 2.087 1.00 0.45 C ATOM 0 H LEU A 86 -5.528 2.918 2.593 1.00 0.34 H new ATOM 0 HA LEU A 86 -3.268 2.682 2.220 1.00 0.29 H new ATOM 0 HB2 LEU A 86 -2.737 3.678 5.042 1.00 0.35 H new ATOM 0 HB3 LEU A 86 -1.697 3.806 3.637 1.00 0.35 H new ATOM 0 HG LEU A 86 -4.390 5.204 4.017 1.00 0.41 H new ATOM 0 HD11 LEU A 86 -3.005 7.259 3.950 1.00 0.48 H new ATOM 0 HD12 LEU A 86 -2.506 6.194 5.286 1.00 0.48 H new ATOM 0 HD13 LEU A 86 -1.538 6.264 3.794 1.00 0.48 H new ATOM 0 HD21 LEU A 86 -3.894 6.281 1.837 1.00 0.45 H new ATOM 0 HD22 LEU A 86 -2.428 5.284 1.678 1.00 0.45 H new ATOM 0 HD23 LEU A 86 -4.033 4.515 1.661 1.00 0.45 H new ATOM 551 N LYS A 87 -4.023 0.362 3.829 1.00 0.31 N ATOM 552 CA LYS A 87 -3.748 -1.010 4.360 1.00 0.39 C ATOM 553 C LYS A 87 -4.021 -2.035 3.249 1.00 0.51 C ATOM 554 O LYS A 87 -4.631 -1.715 2.236 1.00 1.07 O ATOM 555 CB LYS A 87 -4.676 -1.293 5.552 1.00 0.48 C ATOM 556 CG LYS A 87 -4.572 -0.163 6.584 1.00 1.23 C ATOM 557 CD LYS A 87 -3.384 -0.428 7.515 1.00 1.27 C ATOM 558 CE LYS A 87 -2.412 0.756 7.472 1.00 1.44 C ATOM 559 NZ LYS A 87 -1.264 0.425 6.581 1.00 2.07 N ATOM 0 H LYS A 87 -4.957 0.485 3.439 1.00 0.31 H new ATOM 0 HA LYS A 87 -2.710 -1.080 4.685 1.00 0.39 H new ATOM 0 HB2 LYS A 87 -5.706 -1.386 5.207 1.00 0.48 H new ATOM 0 HB3 LYS A 87 -4.407 -2.243 6.014 1.00 0.48 H new ATOM 0 HG2 LYS A 87 -4.445 0.795 6.079 1.00 1.23 H new ATOM 0 HG3 LYS A 87 -5.494 -0.099 7.162 1.00 1.23 H new ATOM 0 HD2 LYS A 87 -3.737 -0.583 8.534 1.00 1.27 H new ATOM 0 HD3 LYS A 87 -2.871 -1.341 7.213 1.00 1.27 H new ATOM 0 HE2 LYS A 87 -2.923 1.647 7.108 1.00 1.44 H new ATOM 0 HE3 LYS A 87 -2.053 0.982 8.476 1.00 1.44 H new ATOM 0 HZ1 LYS A 87 -0.540 1.168 6.657 1.00 2.07 H new ATOM 0 HZ2 LYS A 87 -0.855 -0.487 6.867 1.00 2.07 H new ATOM 0 HZ3 LYS A 87 -1.595 0.363 5.597 1.00 2.07 H new ATOM 573 N CYS A 88 -3.588 -3.261 3.420 1.00 0.36 N ATOM 574 CA CYS A 88 -3.838 -4.291 2.366 1.00 0.41 C ATOM 575 C CYS A 88 -5.219 -4.920 2.581 1.00 0.45 C ATOM 576 O CYS A 88 -5.344 -6.007 3.115 1.00 0.68 O ATOM 577 CB CYS A 88 -2.750 -5.369 2.416 1.00 0.57 C ATOM 578 SG CYS A 88 -1.344 -4.834 1.410 1.00 1.05 S ATOM 0 H CYS A 88 -3.076 -3.590 4.238 1.00 0.36 H new ATOM 0 HA CYS A 88 -3.811 -3.816 1.385 1.00 0.41 H new ATOM 0 HB2 CYS A 88 -2.434 -5.537 3.445 1.00 0.57 H new ATOM 0 HB3 CYS A 88 -3.141 -6.316 2.044 1.00 0.57 H new ATOM 583 N LEU A 89 -6.255 -4.238 2.156 1.00 0.44 N ATOM 584 CA LEU A 89 -7.642 -4.770 2.307 1.00 0.58 C ATOM 585 C LEU A 89 -8.169 -5.175 0.921 1.00 0.94 C ATOM 586 O LEU A 89 -8.538 -4.296 0.150 1.00 1.57 O ATOM 587 CB LEU A 89 -8.545 -3.688 2.919 1.00 0.90 C ATOM 588 CG LEU A 89 -8.666 -3.905 4.429 1.00 1.78 C ATOM 589 CD1 LEU A 89 -8.858 -2.557 5.120 1.00 2.47 C ATOM 590 CD2 LEU A 89 -9.875 -4.793 4.724 1.00 2.29 C ATOM 591 OXT LEU A 89 -8.162 -6.361 0.636 1.00 1.56 O ATOM 0 H LEU A 89 -6.196 -3.325 1.706 1.00 0.44 H new ATOM 0 HA LEU A 89 -7.640 -5.638 2.966 1.00 0.58 H new ATOM 0 HB2 LEU A 89 -8.132 -2.700 2.717 1.00 0.90 H new ATOM 0 HB3 LEU A 89 -9.532 -3.722 2.458 1.00 0.90 H new ATOM 0 HG LEU A 89 -7.760 -4.385 4.798 1.00 1.78 H new ATOM 0 HD11 LEU A 89 -8.945 -2.709 6.196 1.00 2.47 H new ATOM 0 HD12 LEU A 89 -8.001 -1.916 4.912 1.00 2.47 H new ATOM 0 HD13 LEU A 89 -9.765 -2.083 4.746 1.00 2.47 H new ATOM 0 HD21 LEU A 89 -9.960 -4.947 5.800 1.00 2.29 H new ATOM 0 HD22 LEU A 89 -10.780 -4.311 4.354 1.00 2.29 H new ATOM 0 HD23 LEU A 89 -9.749 -5.756 4.229 1.00 2.29 H new