USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 223 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 57 CYS SG : rot -172:sc= -3.42! USER MOD Set 1.2: A 60 CYS SG : rot 180:sc= -1.54! USER MOD Set 1.3: A 75 HIS : no HE2:sc= -4.17 K(o=-15,f=-18) USER MOD Set 1.4: A 79 HIS : no HD1:sc= -5.75! C(o=-15!,f=-22!) USER MOD Single : A 54 CYS SG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.874 X(o=-0.87,f=-0.92!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0974 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN : amide:sc= -0.119 K(o=-0.12,f=-2.2!) USER MOD Single : A 78 CYS SG : rot 61:sc= 0.443 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N LEU A 53 43.343 -4.167 0.345 1.00 0.00 N ATOM 69 CA LEU A 53 43.959 -4.786 -0.821 1.00 0.00 C ATOM 70 C LEU A 53 45.012 -3.864 -1.432 1.00 0.00 C ATOM 71 O LEU A 53 45.200 -3.838 -2.649 1.00 0.00 O ATOM 72 CB LEU A 53 42.892 -5.138 -1.862 1.00 0.00 C ATOM 73 CG LEU A 53 42.671 -6.634 -2.081 1.00 0.00 C ATOM 74 CD1 LEU A 53 41.776 -7.208 -0.993 1.00 0.00 C ATOM 75 CD2 LEU A 53 42.072 -6.888 -3.456 1.00 0.00 C ATOM 0 HA LEU A 53 44.453 -5.703 -0.500 1.00 0.00 H new ATOM 0 HB2 LEU A 53 41.947 -4.687 -1.558 1.00 0.00 H new ATOM 0 HB3 LEU A 53 43.170 -4.684 -2.813 1.00 0.00 H new ATOM 0 HG LEU A 53 43.637 -7.136 -2.029 1.00 0.00 H new ATOM 0 HD11 LEU A 53 41.630 -8.274 -1.166 1.00 0.00 H new ATOM 0 HD12 LEU A 53 42.245 -7.059 -0.020 1.00 0.00 H new ATOM 0 HD13 LEU A 53 40.811 -6.702 -1.012 1.00 0.00 H new ATOM 0 HD21 LEU A 53 41.921 -7.959 -3.595 1.00 0.00 H new ATOM 0 HD22 LEU A 53 41.115 -6.373 -3.537 1.00 0.00 H new ATOM 0 HD23 LEU A 53 42.750 -6.514 -4.223 1.00 0.00 H new ATOM 87 N CYS A 54 45.695 -3.110 -0.578 1.00 0.00 N ATOM 88 CA CYS A 54 46.729 -2.185 -1.029 1.00 0.00 C ATOM 89 C CYS A 54 47.411 -1.513 0.159 1.00 0.00 C ATOM 90 O CYS A 54 46.754 -1.133 1.129 1.00 0.00 O ATOM 91 CB CYS A 54 46.126 -1.125 -1.953 1.00 0.00 C ATOM 92 SG CYS A 54 44.592 -0.393 -1.335 1.00 0.00 S ATOM 0 H CYS A 54 45.551 -3.121 0.432 1.00 0.00 H new ATOM 0 HA CYS A 54 47.477 -2.754 -1.581 1.00 0.00 H new ATOM 0 HB2 CYS A 54 46.858 -0.332 -2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 54 45.935 -1.574 -2.928 1.00 0.00 H new ATOM 0 HG CYS A 54 44.161 0.492 -2.184 1.00 0.00 H new ATOM 98 N PHE A 55 48.729 -1.370 0.078 1.00 0.00 N ATOM 99 CA PHE A 55 49.496 -0.743 1.149 1.00 0.00 C ATOM 100 C PHE A 55 49.947 0.657 0.745 1.00 0.00 C ATOM 101 O PHE A 55 50.239 0.911 -0.424 1.00 0.00 O ATOM 102 CB PHE A 55 50.710 -1.601 1.506 1.00 0.00 C ATOM 103 CG PHE A 55 50.356 -3.008 1.897 1.00 0.00 C ATOM 104 CD1 PHE A 55 49.311 -3.255 2.773 1.00 0.00 C ATOM 105 CD2 PHE A 55 51.067 -4.082 1.388 1.00 0.00 C ATOM 106 CE1 PHE A 55 48.983 -4.547 3.135 1.00 0.00 C ATOM 107 CE2 PHE A 55 50.744 -5.378 1.746 1.00 0.00 C ATOM 108 CZ PHE A 55 49.700 -5.610 2.620 1.00 0.00 C ATOM 0 H PHE A 55 49.288 -1.679 -0.717 1.00 0.00 H new ATOM 0 HA PHE A 55 48.851 -0.659 2.024 1.00 0.00 H new ATOM 0 HB2 PHE A 55 51.388 -1.629 0.653 1.00 0.00 H new ATOM 0 HB3 PHE A 55 51.250 -1.129 2.327 1.00 0.00 H new ATOM 0 HD1 PHE A 55 48.747 -2.428 3.177 1.00 0.00 H new ATOM 0 HD2 PHE A 55 51.883 -3.905 0.703 1.00 0.00 H new ATOM 0 HE1 PHE A 55 48.167 -4.726 3.820 1.00 0.00 H new ATOM 0 HE2 PHE A 55 51.307 -6.207 1.343 1.00 0.00 H new ATOM 0 HZ PHE A 55 49.444 -6.621 2.901 1.00 0.00 H new ATOM 118 N ASN A 56 49.999 1.564 1.715 1.00 0.00 N ATOM 119 CA ASN A 56 50.408 2.938 1.454 1.00 0.00 C ATOM 120 C ASN A 56 51.619 3.330 2.295 1.00 0.00 C ATOM 121 O ASN A 56 51.639 3.122 3.509 1.00 0.00 O ATOM 122 CB ASN A 56 49.250 3.898 1.732 1.00 0.00 C ATOM 123 CG ASN A 56 48.576 3.623 3.062 1.00 0.00 C ATOM 124 OD1 ASN A 56 49.189 3.077 3.979 1.00 0.00 O ATOM 125 ND2 ASN A 56 47.308 4.000 3.172 1.00 0.00 N ATOM 0 H ASN A 56 49.763 1.372 2.688 1.00 0.00 H new ATOM 0 HA ASN A 56 50.689 3.005 0.403 1.00 0.00 H new ATOM 0 HB2 ASN A 56 49.621 4.923 1.721 1.00 0.00 H new ATOM 0 HB3 ASN A 56 48.514 3.817 0.932 1.00 0.00 H new ATOM 0 HD21 ASN A 56 46.802 3.840 4.043 1.00 0.00 H new ATOM 0 HD22 ASN A 56 46.840 4.450 2.385 1.00 0.00 H new ATOM 132 N CYS A 57 52.623 3.905 1.641 1.00 0.00 N ATOM 133 CA CYS A 57 53.836 4.340 2.322 1.00 0.00 C ATOM 134 C CYS A 57 53.577 5.642 3.082 1.00 0.00 C ATOM 135 O CYS A 57 53.342 6.686 2.472 1.00 0.00 O ATOM 136 CB CYS A 57 54.975 4.526 1.310 1.00 0.00 C ATOM 137 SG CYS A 57 56.400 5.471 1.943 1.00 0.00 S ATOM 0 H CYS A 57 52.620 4.081 0.636 1.00 0.00 H new ATOM 0 HA CYS A 57 54.131 3.573 3.038 1.00 0.00 H new ATOM 0 HB2 CYS A 57 55.321 3.544 0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 57 54.582 5.032 0.428 1.00 0.00 H new ATOM 0 HG CYS A 57 57.230 5.708 0.971 1.00 0.00 H new ATOM 142 N PRO A 58 53.609 5.600 4.424 1.00 0.00 N ATOM 143 CA PRO A 58 53.368 6.785 5.255 1.00 0.00 C ATOM 144 C PRO A 58 54.509 7.799 5.200 1.00 0.00 C ATOM 145 O PRO A 58 54.364 8.926 5.672 1.00 0.00 O ATOM 146 CB PRO A 58 53.238 6.207 6.666 1.00 0.00 C ATOM 147 CG PRO A 58 54.030 4.947 6.632 1.00 0.00 C ATOM 148 CD PRO A 58 53.873 4.399 5.240 1.00 0.00 C ATOM 0 HA PRO A 58 52.492 7.338 4.916 1.00 0.00 H new ATOM 0 HB2 PRO A 58 53.625 6.898 7.414 1.00 0.00 H new ATOM 0 HB3 PRO A 58 52.196 6.013 6.920 1.00 0.00 H new ATOM 0 HG2 PRO A 58 55.078 5.138 6.860 1.00 0.00 H new ATOM 0 HG3 PRO A 58 53.666 4.237 7.375 1.00 0.00 H new ATOM 0 HD2 PRO A 58 54.772 3.879 4.910 1.00 0.00 H new ATOM 0 HD3 PRO A 58 53.052 3.685 5.180 1.00 0.00 H new ATOM 156 N ILE A 59 55.645 7.398 4.633 1.00 0.00 N ATOM 157 CA ILE A 59 56.794 8.291 4.542 1.00 0.00 C ATOM 158 C ILE A 59 56.591 9.359 3.468 1.00 0.00 C ATOM 159 O ILE A 59 56.721 10.551 3.745 1.00 0.00 O ATOM 160 CB ILE A 59 58.094 7.518 4.249 1.00 0.00 C ATOM 161 CG1 ILE A 59 58.257 6.357 5.236 1.00 0.00 C ATOM 162 CG2 ILE A 59 59.291 8.454 4.323 1.00 0.00 C ATOM 163 CD1 ILE A 59 58.047 4.996 4.611 1.00 0.00 C ATOM 0 H ILE A 59 55.792 6.471 4.234 1.00 0.00 H new ATOM 0 HA ILE A 59 56.884 8.777 5.514 1.00 0.00 H new ATOM 0 HB ILE A 59 58.038 7.108 3.241 1.00 0.00 H new ATOM 0 HG12 ILE A 59 59.256 6.398 5.670 1.00 0.00 H new ATOM 0 HG13 ILE A 59 57.548 6.485 6.054 1.00 0.00 H new ATOM 0 HG21 ILE A 59 60.203 7.895 4.114 1.00 0.00 H new ATOM 0 HG22 ILE A 59 59.176 9.250 3.587 1.00 0.00 H new ATOM 0 HG23 ILE A 59 59.352 8.888 5.321 1.00 0.00 H new ATOM 0 HD11 ILE A 59 58.178 4.224 5.369 1.00 0.00 H new ATOM 0 HD12 ILE A 59 57.039 4.935 4.202 1.00 0.00 H new ATOM 0 HD13 ILE A 59 58.773 4.847 3.811 1.00 0.00 H new ATOM 175 N CYS A 60 56.273 8.937 2.244 1.00 0.00 N ATOM 176 CA CYS A 60 56.058 9.889 1.156 1.00 0.00 C ATOM 177 C CYS A 60 54.640 9.794 0.585 1.00 0.00 C ATOM 178 O CYS A 60 54.253 10.604 -0.258 1.00 0.00 O ATOM 179 CB CYS A 60 57.094 9.681 0.050 1.00 0.00 C ATOM 180 SG CYS A 60 56.787 8.228 -1.000 1.00 0.00 S ATOM 0 H CYS A 60 56.160 7.957 1.984 1.00 0.00 H new ATOM 0 HA CYS A 60 56.178 10.890 1.570 1.00 0.00 H new ATOM 0 HB2 CYS A 60 57.120 10.571 -0.579 1.00 0.00 H new ATOM 0 HB3 CYS A 60 58.080 9.584 0.505 1.00 0.00 H new ATOM 0 HG CYS A 60 57.717 8.142 -1.904 1.00 0.00 H new ATOM 185 N ASP A 61 53.867 8.810 1.055 1.00 0.00 N ATOM 186 CA ASP A 61 52.484 8.612 0.606 1.00 0.00 C ATOM 187 C ASP A 61 52.412 7.792 -0.681 1.00 0.00 C ATOM 188 O ASP A 61 51.528 8.004 -1.511 1.00 0.00 O ATOM 189 CB ASP A 61 51.766 9.953 0.409 1.00 0.00 C ATOM 190 CG ASP A 61 52.052 10.935 1.529 1.00 0.00 C ATOM 191 OD1 ASP A 61 51.550 10.718 2.652 1.00 0.00 O ATOM 192 OD2 ASP A 61 52.780 11.920 1.283 1.00 0.00 O ATOM 0 H ASP A 61 54.178 8.133 1.752 1.00 0.00 H new ATOM 0 HA ASP A 61 51.978 8.053 1.393 1.00 0.00 H new ATOM 0 HB2 ASP A 61 52.074 10.390 -0.541 1.00 0.00 H new ATOM 0 HB3 ASP A 61 50.692 9.780 0.347 1.00 0.00 H new ATOM 197 N LYS A 62 53.332 6.845 -0.835 1.00 0.00 N ATOM 198 CA LYS A 62 53.346 5.987 -2.017 1.00 0.00 C ATOM 199 C LYS A 62 52.475 4.755 -1.789 1.00 0.00 C ATOM 200 O LYS A 62 52.772 3.928 -0.928 1.00 0.00 O ATOM 201 CB LYS A 62 54.774 5.558 -2.359 1.00 0.00 C ATOM 202 CG LYS A 62 54.933 5.055 -3.783 1.00 0.00 C ATOM 203 CD LYS A 62 55.143 6.202 -4.759 1.00 0.00 C ATOM 204 CE LYS A 62 54.825 5.788 -6.187 1.00 0.00 C ATOM 205 NZ LYS A 62 53.991 6.804 -6.887 1.00 0.00 N ATOM 0 H LYS A 62 54.073 6.652 -0.162 1.00 0.00 H new ATOM 0 HA LYS A 62 52.944 6.557 -2.854 1.00 0.00 H new ATOM 0 HB2 LYS A 62 55.445 6.403 -2.204 1.00 0.00 H new ATOM 0 HB3 LYS A 62 55.084 4.773 -1.669 1.00 0.00 H new ATOM 0 HG2 LYS A 62 55.780 4.371 -3.836 1.00 0.00 H new ATOM 0 HG3 LYS A 62 54.047 4.488 -4.071 1.00 0.00 H new ATOM 0 HD2 LYS A 62 54.511 7.043 -4.474 1.00 0.00 H new ATOM 0 HD3 LYS A 62 56.176 6.545 -4.701 1.00 0.00 H new ATOM 0 HE2 LYS A 62 55.754 5.639 -6.737 1.00 0.00 H new ATOM 0 HE3 LYS A 62 54.302 4.832 -6.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 53.796 6.484 -7.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 53.093 6.928 -6.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 54.500 7.710 -6.917 1.00 0.00 H new ATOM 219 N ILE A 63 51.391 4.644 -2.550 1.00 0.00 N ATOM 220 CA ILE A 63 50.473 3.519 -2.405 1.00 0.00 C ATOM 221 C ILE A 63 50.604 2.515 -3.546 1.00 0.00 C ATOM 222 O ILE A 63 50.867 2.883 -4.691 1.00 0.00 O ATOM 223 CB ILE A 63 49.011 4.001 -2.333 1.00 0.00 C ATOM 224 CG1 ILE A 63 48.875 5.141 -1.322 1.00 0.00 C ATOM 225 CG2 ILE A 63 48.088 2.849 -1.968 1.00 0.00 C ATOM 226 CD1 ILE A 63 48.929 6.517 -1.951 1.00 0.00 C ATOM 0 H ILE A 63 51.127 5.316 -3.271 1.00 0.00 H new ATOM 0 HA ILE A 63 50.745 3.024 -1.473 1.00 0.00 H new ATOM 0 HB ILE A 63 48.720 4.375 -3.315 1.00 0.00 H new ATOM 0 HG12 ILE A 63 47.931 5.031 -0.788 1.00 0.00 H new ATOM 0 HG13 ILE A 63 49.671 5.057 -0.583 1.00 0.00 H new ATOM 0 HG21 ILE A 63 47.060 3.207 -1.922 1.00 0.00 H new ATOM 0 HG22 ILE A 63 48.166 2.067 -2.723 1.00 0.00 H new ATOM 0 HG23 ILE A 63 48.376 2.446 -0.997 1.00 0.00 H new ATOM 0 HD11 ILE A 63 48.826 7.276 -1.175 1.00 0.00 H new ATOM 0 HD12 ILE A 63 49.883 6.647 -2.461 1.00 0.00 H new ATOM 0 HD13 ILE A 63 48.116 6.621 -2.670 1.00 0.00 H new ATOM 238 N PHE A 64 50.398 1.243 -3.216 1.00 0.00 N ATOM 239 CA PHE A 64 50.467 0.163 -4.195 1.00 0.00 C ATOM 240 C PHE A 64 49.419 -0.900 -3.872 1.00 0.00 C ATOM 241 O PHE A 64 48.880 -0.931 -2.766 1.00 0.00 O ATOM 242 CB PHE A 64 51.859 -0.481 -4.223 1.00 0.00 C ATOM 243 CG PHE A 64 52.959 0.379 -3.666 1.00 0.00 C ATOM 244 CD1 PHE A 64 53.289 0.319 -2.322 1.00 0.00 C ATOM 245 CD2 PHE A 64 53.672 1.234 -4.491 1.00 0.00 C ATOM 246 CE1 PHE A 64 54.308 1.098 -1.810 1.00 0.00 C ATOM 247 CE2 PHE A 64 54.693 2.015 -3.984 1.00 0.00 C ATOM 248 CZ PHE A 64 55.011 1.946 -2.641 1.00 0.00 C ATOM 0 H PHE A 64 50.180 0.933 -2.269 1.00 0.00 H new ATOM 0 HA PHE A 64 50.269 0.590 -5.178 1.00 0.00 H new ATOM 0 HB2 PHE A 64 51.825 -1.414 -3.660 1.00 0.00 H new ATOM 0 HB3 PHE A 64 52.104 -0.740 -5.253 1.00 0.00 H new ATOM 0 HD1 PHE A 64 52.743 -0.344 -1.667 1.00 0.00 H new ATOM 0 HD2 PHE A 64 53.427 1.291 -5.541 1.00 0.00 H new ATOM 0 HE1 PHE A 64 54.554 1.043 -0.760 1.00 0.00 H new ATOM 0 HE2 PHE A 64 55.242 2.678 -4.636 1.00 0.00 H new ATOM 0 HZ PHE A 64 55.809 2.555 -2.242 1.00 0.00 H new ATOM 258 N PRO A 65 49.115 -1.793 -4.829 1.00 0.00 N ATOM 259 CA PRO A 65 48.127 -2.857 -4.625 1.00 0.00 C ATOM 260 C PRO A 65 48.621 -3.926 -3.657 1.00 0.00 C ATOM 261 O PRO A 65 49.825 -4.118 -3.489 1.00 0.00 O ATOM 262 CB PRO A 65 47.940 -3.443 -6.025 1.00 0.00 C ATOM 263 CG PRO A 65 49.217 -3.148 -6.733 1.00 0.00 C ATOM 264 CD PRO A 65 49.707 -1.838 -6.180 1.00 0.00 C ATOM 0 HA PRO A 65 47.205 -2.479 -4.183 1.00 0.00 H new ATOM 0 HB2 PRO A 65 47.749 -4.515 -5.983 1.00 0.00 H new ATOM 0 HB3 PRO A 65 47.091 -2.988 -6.534 1.00 0.00 H new ATOM 0 HG2 PRO A 65 49.947 -3.939 -6.565 1.00 0.00 H new ATOM 0 HG3 PRO A 65 49.060 -3.082 -7.810 1.00 0.00 H new ATOM 0 HD2 PRO A 65 50.796 -1.800 -6.143 1.00 0.00 H new ATOM 0 HD3 PRO A 65 49.379 -0.997 -6.790 1.00 0.00 H new ATOM 272 N ALA A 66 47.682 -4.618 -3.019 1.00 0.00 N ATOM 273 CA ALA A 66 48.019 -5.667 -2.063 1.00 0.00 C ATOM 274 C ALA A 66 48.901 -6.738 -2.700 1.00 0.00 C ATOM 275 O ALA A 66 49.621 -7.455 -2.005 1.00 0.00 O ATOM 276 CB ALA A 66 46.753 -6.293 -1.500 1.00 0.00 C ATOM 0 H ALA A 66 46.681 -4.471 -3.147 1.00 0.00 H new ATOM 0 HA ALA A 66 48.582 -5.210 -1.249 1.00 0.00 H new ATOM 0 HB1 ALA A 66 47.019 -7.074 -0.788 1.00 0.00 H new ATOM 0 HB2 ALA A 66 46.162 -5.528 -0.996 1.00 0.00 H new ATOM 0 HB3 ALA A 66 46.169 -6.726 -2.312 1.00 0.00 H new ATOM 282 N THR A 67 48.844 -6.840 -4.025 1.00 0.00 N ATOM 283 CA THR A 67 49.642 -7.821 -4.748 1.00 0.00 C ATOM 284 C THR A 67 51.086 -7.351 -4.886 1.00 0.00 C ATOM 285 O THR A 67 51.983 -8.145 -5.168 1.00 0.00 O ATOM 286 CB THR A 67 49.042 -8.079 -6.132 1.00 0.00 C ATOM 287 OG1 THR A 67 48.306 -6.952 -6.581 1.00 0.00 O ATOM 288 CG2 THR A 67 48.118 -9.278 -6.171 1.00 0.00 C ATOM 0 H THR A 67 48.254 -6.256 -4.617 1.00 0.00 H new ATOM 0 HA THR A 67 49.634 -8.750 -4.178 1.00 0.00 H new ATOM 0 HB THR A 67 49.894 -8.277 -6.782 1.00 0.00 H new ATOM 0 HG1 THR A 67 47.933 -7.137 -7.468 1.00 0.00 H new ATOM 0 HG21 THR A 67 47.728 -9.404 -7.181 1.00 0.00 H new ATOM 0 HG22 THR A 67 48.670 -10.172 -5.881 1.00 0.00 H new ATOM 0 HG23 THR A 67 47.290 -9.122 -5.479 1.00 0.00 H new ATOM 296 N GLU A 68 51.305 -6.055 -4.683 1.00 0.00 N ATOM 297 CA GLU A 68 52.638 -5.484 -4.785 1.00 0.00 C ATOM 298 C GLU A 68 53.281 -5.350 -3.409 1.00 0.00 C ATOM 299 O GLU A 68 54.062 -4.432 -3.164 1.00 0.00 O ATOM 300 CB GLU A 68 52.581 -4.118 -5.471 1.00 0.00 C ATOM 301 CG GLU A 68 52.726 -4.189 -6.982 1.00 0.00 C ATOM 302 CD GLU A 68 52.483 -2.852 -7.654 1.00 0.00 C ATOM 303 OE1 GLU A 68 53.216 -1.890 -7.343 1.00 0.00 O ATOM 304 OE2 GLU A 68 51.560 -2.767 -8.492 1.00 0.00 O ATOM 0 H GLU A 68 50.575 -5.383 -4.447 1.00 0.00 H new ATOM 0 HA GLU A 68 53.248 -6.158 -5.386 1.00 0.00 H new ATOM 0 HB2 GLU A 68 51.633 -3.638 -5.228 1.00 0.00 H new ATOM 0 HB3 GLU A 68 53.372 -3.485 -5.068 1.00 0.00 H new ATOM 0 HG2 GLU A 68 53.727 -4.540 -7.231 1.00 0.00 H new ATOM 0 HG3 GLU A 68 52.023 -4.923 -7.377 1.00 0.00 H new ATOM 311 N LYS A 69 52.949 -6.277 -2.512 1.00 0.00 N ATOM 312 CA LYS A 69 53.496 -6.264 -1.159 1.00 0.00 C ATOM 313 C LYS A 69 55.020 -6.205 -1.188 1.00 0.00 C ATOM 314 O LYS A 69 55.650 -5.696 -0.261 1.00 0.00 O ATOM 315 CB LYS A 69 53.036 -7.505 -0.391 1.00 0.00 C ATOM 316 CG LYS A 69 53.334 -8.811 -1.108 1.00 0.00 C ATOM 317 CD LYS A 69 54.615 -9.449 -0.592 1.00 0.00 C ATOM 318 CE LYS A 69 54.438 -10.001 0.813 1.00 0.00 C ATOM 319 NZ LYS A 69 55.505 -9.523 1.736 1.00 0.00 N ATOM 0 H LYS A 69 52.304 -7.045 -2.699 1.00 0.00 H new ATOM 0 HA LYS A 69 53.127 -5.372 -0.652 1.00 0.00 H new ATOM 0 HB2 LYS A 69 53.521 -7.518 0.585 1.00 0.00 H new ATOM 0 HB3 LYS A 69 51.963 -7.435 -0.213 1.00 0.00 H new ATOM 0 HG2 LYS A 69 52.501 -9.501 -0.971 1.00 0.00 H new ATOM 0 HG3 LYS A 69 53.423 -8.628 -2.179 1.00 0.00 H new ATOM 0 HD2 LYS A 69 54.918 -10.252 -1.264 1.00 0.00 H new ATOM 0 HD3 LYS A 69 55.417 -8.711 -0.595 1.00 0.00 H new ATOM 0 HE2 LYS A 69 53.463 -9.704 1.200 1.00 0.00 H new ATOM 0 HE3 LYS A 69 54.449 -11.090 0.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 55.348 -9.922 2.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 56.434 -9.828 1.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 55.479 -8.485 1.789 1.00 0.00 H new ATOM 333 N GLN A 70 55.606 -6.727 -2.261 1.00 0.00 N ATOM 334 CA GLN A 70 57.056 -6.730 -2.413 1.00 0.00 C ATOM 335 C GLN A 70 57.575 -5.314 -2.637 1.00 0.00 C ATOM 336 O GLN A 70 58.669 -4.964 -2.192 1.00 0.00 O ATOM 337 CB GLN A 70 57.466 -7.628 -3.582 1.00 0.00 C ATOM 338 CG GLN A 70 58.967 -7.839 -3.691 1.00 0.00 C ATOM 339 CD GLN A 70 59.443 -9.055 -2.921 1.00 0.00 C ATOM 340 OE1 GLN A 70 58.639 -9.873 -2.471 1.00 0.00 O ATOM 341 NE2 GLN A 70 60.754 -9.182 -2.765 1.00 0.00 N ATOM 0 H GLN A 70 55.099 -7.153 -3.037 1.00 0.00 H new ATOM 0 HA GLN A 70 57.495 -7.121 -1.495 1.00 0.00 H new ATOM 0 HB2 GLN A 70 56.978 -8.597 -3.473 1.00 0.00 H new ATOM 0 HB3 GLN A 70 57.101 -7.190 -4.511 1.00 0.00 H new ATOM 0 HG2 GLN A 70 59.239 -7.949 -4.741 1.00 0.00 H new ATOM 0 HG3 GLN A 70 59.482 -6.954 -3.319 1.00 0.00 H new ATOM 0 HE21 GLN A 70 61.384 -8.481 -3.154 1.00 0.00 H new ATOM 0 HE22 GLN A 70 61.132 -9.981 -2.256 1.00 0.00 H new ATOM 350 N ILE A 71 56.782 -4.503 -3.328 1.00 0.00 N ATOM 351 CA ILE A 71 57.157 -3.123 -3.611 1.00 0.00 C ATOM 352 C ILE A 71 56.932 -2.236 -2.392 1.00 0.00 C ATOM 353 O ILE A 71 57.664 -1.272 -2.169 1.00 0.00 O ATOM 354 CB ILE A 71 56.356 -2.553 -4.800 1.00 0.00 C ATOM 355 CG1 ILE A 71 56.283 -3.575 -5.938 1.00 0.00 C ATOM 356 CG2 ILE A 71 56.984 -1.256 -5.286 1.00 0.00 C ATOM 357 CD1 ILE A 71 57.639 -4.051 -6.413 1.00 0.00 C ATOM 0 H ILE A 71 55.874 -4.778 -3.703 1.00 0.00 H new ATOM 0 HA ILE A 71 58.217 -3.128 -3.867 1.00 0.00 H new ATOM 0 HB ILE A 71 55.341 -2.342 -4.465 1.00 0.00 H new ATOM 0 HG12 ILE A 71 55.701 -4.435 -5.606 1.00 0.00 H new ATOM 0 HG13 ILE A 71 55.748 -3.133 -6.778 1.00 0.00 H new ATOM 0 HG21 ILE A 71 56.408 -0.865 -6.125 1.00 0.00 H new ATOM 0 HG22 ILE A 71 56.986 -0.527 -4.476 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.009 -1.445 -5.606 1.00 0.00 H new ATOM 0 HD11 ILE A 71 57.509 -4.773 -7.220 1.00 0.00 H new ATOM 0 HD12 ILE A 71 58.216 -3.201 -6.776 1.00 0.00 H new ATOM 0 HD13 ILE A 71 58.169 -4.523 -5.586 1.00 0.00 H new ATOM 369 N PHE A 72 55.915 -2.569 -1.603 1.00 0.00 N ATOM 370 CA PHE A 72 55.594 -1.805 -0.404 1.00 0.00 C ATOM 371 C PHE A 72 56.653 -2.017 0.675 1.00 0.00 C ATOM 372 O PHE A 72 56.982 -1.097 1.425 1.00 0.00 O ATOM 373 CB PHE A 72 54.213 -2.205 0.128 1.00 0.00 C ATOM 374 CG PHE A 72 53.885 -1.617 1.473 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.517 -0.286 1.592 1.00 0.00 C ATOM 376 CD2 PHE A 72 53.948 -2.396 2.616 1.00 0.00 C ATOM 377 CE1 PHE A 72 53.217 0.255 2.828 1.00 0.00 C ATOM 378 CE2 PHE A 72 53.650 -1.860 3.855 1.00 0.00 C ATOM 379 CZ PHE A 72 53.284 -0.532 3.961 1.00 0.00 C ATOM 0 H PHE A 72 55.299 -3.364 -1.773 1.00 0.00 H new ATOM 0 HA PHE A 72 55.579 -0.748 -0.669 1.00 0.00 H new ATOM 0 HB2 PHE A 72 53.454 -1.893 -0.589 1.00 0.00 H new ATOM 0 HB3 PHE A 72 54.161 -3.292 0.195 1.00 0.00 H new ATOM 0 HD1 PHE A 72 53.464 0.335 0.710 1.00 0.00 H new ATOM 0 HD2 PHE A 72 54.233 -3.435 2.539 1.00 0.00 H new ATOM 0 HE1 PHE A 72 52.930 1.293 2.908 1.00 0.00 H new ATOM 0 HE2 PHE A 72 53.703 -2.478 4.739 1.00 0.00 H new ATOM 0 HZ PHE A 72 53.051 -0.110 4.928 1.00 0.00 H new ATOM 389 N GLU A 73 57.190 -3.231 0.739 1.00 0.00 N ATOM 390 CA GLU A 73 58.215 -3.557 1.717 1.00 0.00 C ATOM 391 C GLU A 73 59.549 -2.980 1.284 1.00 0.00 C ATOM 392 O GLU A 73 60.301 -2.439 2.094 1.00 0.00 O ATOM 393 CB GLU A 73 58.327 -5.073 1.889 1.00 0.00 C ATOM 394 CG GLU A 73 57.359 -5.644 2.912 1.00 0.00 C ATOM 395 CD GLU A 73 57.862 -5.496 4.336 1.00 0.00 C ATOM 396 OE1 GLU A 73 58.237 -4.368 4.719 1.00 0.00 O ATOM 397 OE2 GLU A 73 57.879 -6.508 5.067 1.00 0.00 O ATOM 0 H GLU A 73 56.931 -4.003 0.125 1.00 0.00 H new ATOM 0 HA GLU A 73 57.934 -3.119 2.675 1.00 0.00 H new ATOM 0 HB2 GLU A 73 58.150 -5.553 0.927 1.00 0.00 H new ATOM 0 HB3 GLU A 73 59.346 -5.322 2.187 1.00 0.00 H new ATOM 0 HG2 GLU A 73 56.397 -5.141 2.816 1.00 0.00 H new ATOM 0 HG3 GLU A 73 57.190 -6.699 2.698 1.00 0.00 H new ATOM 404 N ASP A 74 59.831 -3.092 -0.007 1.00 0.00 N ATOM 405 CA ASP A 74 61.071 -2.573 -0.559 1.00 0.00 C ATOM 406 C ASP A 74 61.057 -1.049 -0.562 1.00 0.00 C ATOM 407 O ASP A 74 62.051 -0.403 -0.223 1.00 0.00 O ATOM 408 CB ASP A 74 61.287 -3.102 -1.979 1.00 0.00 C ATOM 409 CG ASP A 74 62.736 -3.462 -2.247 1.00 0.00 C ATOM 410 OD1 ASP A 74 63.536 -2.542 -2.516 1.00 0.00 O ATOM 411 OD2 ASP A 74 63.069 -4.664 -2.188 1.00 0.00 O ATOM 0 H ASP A 74 59.217 -3.537 -0.689 1.00 0.00 H new ATOM 0 HA ASP A 74 61.895 -2.912 0.069 1.00 0.00 H new ATOM 0 HB2 ASP A 74 60.662 -3.981 -2.135 1.00 0.00 H new ATOM 0 HB3 ASP A 74 60.963 -2.349 -2.698 1.00 0.00 H new ATOM 416 N HIS A 75 59.918 -0.482 -0.942 1.00 0.00 N ATOM 417 CA HIS A 75 59.764 0.963 -0.987 1.00 0.00 C ATOM 418 C HIS A 75 60.014 1.572 0.386 1.00 0.00 C ATOM 419 O HIS A 75 60.865 2.447 0.545 1.00 0.00 O ATOM 420 CB HIS A 75 58.364 1.328 -1.477 1.00 0.00 C ATOM 421 CG HIS A 75 58.121 2.799 -1.524 1.00 0.00 C ATOM 422 ND1 HIS A 75 57.926 3.510 -2.690 1.00 0.00 N ATOM 423 CD2 HIS A 75 58.048 3.702 -0.516 1.00 0.00 C ATOM 424 CE1 HIS A 75 57.747 4.795 -2.357 1.00 0.00 C ATOM 425 NE2 HIS A 75 57.812 4.955 -1.052 1.00 0.00 N ATOM 0 H HIS A 75 59.088 -1.004 -1.223 1.00 0.00 H new ATOM 0 HA HIS A 75 60.499 1.367 -1.683 1.00 0.00 H new ATOM 0 HB2 HIS A 75 58.214 0.910 -2.472 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.625 0.865 -0.823 1.00 0.00 H new ATOM 0 HD1 HIS A 75 57.919 3.126 -3.635 1.00 0.00 H new ATOM 0 HD2 HIS A 75 58.157 3.479 0.535 1.00 0.00 H new ATOM 0 HE1 HIS A 75 57.573 5.593 -3.064 1.00 0.00 H new ATOM 433 N VAL A 76 59.280 1.085 1.376 1.00 0.00 N ATOM 434 CA VAL A 76 59.433 1.563 2.742 1.00 0.00 C ATOM 435 C VAL A 76 60.853 1.299 3.225 1.00 0.00 C ATOM 436 O VAL A 76 61.442 2.099 3.955 1.00 0.00 O ATOM 437 CB VAL A 76 58.434 0.873 3.691 1.00 0.00 C ATOM 438 CG1 VAL A 76 58.551 1.433 5.102 1.00 0.00 C ATOM 439 CG2 VAL A 76 57.013 1.023 3.169 1.00 0.00 C ATOM 0 H VAL A 76 58.573 0.359 1.259 1.00 0.00 H new ATOM 0 HA VAL A 76 59.231 2.634 2.748 1.00 0.00 H new ATOM 0 HB VAL A 76 58.677 -0.189 3.728 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.836 0.930 5.753 1.00 0.00 H new ATOM 0 HG12 VAL A 76 59.561 1.268 5.476 1.00 0.00 H new ATOM 0 HG13 VAL A 76 58.340 2.502 5.088 1.00 0.00 H new ATOM 0 HG21 VAL A 76 56.321 0.530 3.851 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.761 2.081 3.099 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.938 0.566 2.182 1.00 0.00 H new ATOM 449 N PHE A 77 61.403 0.171 2.789 1.00 0.00 N ATOM 450 CA PHE A 77 62.762 -0.204 3.152 1.00 0.00 C ATOM 451 C PHE A 77 63.730 0.892 2.740 1.00 0.00 C ATOM 452 O PHE A 77 64.720 1.152 3.423 1.00 0.00 O ATOM 453 CB PHE A 77 63.152 -1.528 2.490 1.00 0.00 C ATOM 454 CG PHE A 77 64.479 -2.060 2.952 1.00 0.00 C ATOM 455 CD1 PHE A 77 65.653 -1.670 2.326 1.00 0.00 C ATOM 456 CD2 PHE A 77 64.552 -2.951 4.010 1.00 0.00 C ATOM 457 CE1 PHE A 77 66.875 -2.159 2.749 1.00 0.00 C ATOM 458 CE2 PHE A 77 65.770 -3.444 4.438 1.00 0.00 C ATOM 459 CZ PHE A 77 66.933 -3.046 3.806 1.00 0.00 C ATOM 0 H PHE A 77 60.928 -0.499 2.184 1.00 0.00 H new ATOM 0 HA PHE A 77 62.809 -0.333 4.233 1.00 0.00 H new ATOM 0 HB2 PHE A 77 62.380 -2.270 2.696 1.00 0.00 H new ATOM 0 HB3 PHE A 77 63.181 -1.390 1.409 1.00 0.00 H new ATOM 0 HD1 PHE A 77 65.612 -0.977 1.499 1.00 0.00 H new ATOM 0 HD2 PHE A 77 63.646 -3.264 4.507 1.00 0.00 H new ATOM 0 HE1 PHE A 77 67.783 -1.848 2.254 1.00 0.00 H new ATOM 0 HE2 PHE A 77 65.813 -4.138 5.264 1.00 0.00 H new ATOM 0 HZ PHE A 77 67.887 -3.428 4.139 1.00 0.00 H new ATOM 469 N CYS A 78 63.427 1.545 1.621 1.00 0.00 N ATOM 470 CA CYS A 78 64.269 2.626 1.134 1.00 0.00 C ATOM 471 C CYS A 78 64.248 3.780 2.113 1.00 0.00 C ATOM 472 O CYS A 78 65.296 4.289 2.512 1.00 0.00 O ATOM 473 CB CYS A 78 63.819 3.088 -0.252 1.00 0.00 C ATOM 474 SG CYS A 78 64.033 1.846 -1.550 1.00 0.00 S ATOM 0 H CYS A 78 62.612 1.345 1.041 1.00 0.00 H new ATOM 0 HA CYS A 78 65.291 2.256 1.048 1.00 0.00 H new ATOM 0 HB2 CYS A 78 62.768 3.372 -0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 78 64.379 3.983 -0.524 1.00 0.00 H new ATOM 0 HG CYS A 78 63.325 0.794 -1.265 1.00 0.00 H new ATOM 480 N HIS A 79 63.053 4.165 2.537 1.00 0.00 N ATOM 481 CA HIS A 79 62.918 5.232 3.514 1.00 0.00 C ATOM 482 C HIS A 79 63.579 4.800 4.818 1.00 0.00 C ATOM 483 O HIS A 79 63.881 5.624 5.681 1.00 0.00 O ATOM 484 CB HIS A 79 61.447 5.562 3.763 1.00 0.00 C ATOM 485 CG HIS A 79 60.759 6.182 2.588 1.00 0.00 C ATOM 486 ND1 HIS A 79 60.896 7.503 2.222 1.00 0.00 N ATOM 487 CD2 HIS A 79 59.899 5.633 1.697 1.00 0.00 C ATOM 488 CE1 HIS A 79 60.126 7.711 1.144 1.00 0.00 C ATOM 489 NE2 HIS A 79 59.501 6.606 0.787 1.00 0.00 N ATOM 0 H HIS A 79 62.172 3.758 2.223 1.00 0.00 H new ATOM 0 HA HIS A 79 63.405 6.127 3.128 1.00 0.00 H new ATOM 0 HB2 HIS A 79 60.921 4.648 4.039 1.00 0.00 H new ATOM 0 HB3 HIS A 79 61.376 6.240 4.613 1.00 0.00 H new ATOM 0 HD2 HIS A 79 59.574 4.603 1.694 1.00 0.00 H new ATOM 0 HE1 HIS A 79 60.030 8.659 0.635 1.00 0.00 H new ATOM 0 HE2 HIS A 79 58.858 6.489 0.004 1.00 0.00 H new ATOM 497 N SER A 80 63.806 3.490 4.945 1.00 0.00 N ATOM 498 CA SER A 80 64.439 2.934 6.135 1.00 0.00 C ATOM 499 C SER A 80 65.944 3.184 6.124 1.00 0.00 C ATOM 500 O SER A 80 66.612 3.046 7.149 1.00 0.00 O ATOM 501 CB SER A 80 64.155 1.433 6.234 1.00 0.00 C ATOM 502 OG SER A 80 63.399 1.132 7.394 1.00 0.00 O ATOM 0 H SER A 80 63.560 2.798 4.237 1.00 0.00 H new ATOM 0 HA SER A 80 64.017 3.434 7.007 1.00 0.00 H new ATOM 0 HB2 SER A 80 63.613 1.103 5.348 1.00 0.00 H new ATOM 0 HB3 SER A 80 65.096 0.883 6.256 1.00 0.00 H new ATOM 0 HG SER A 80 63.230 0.168 7.433 1.00 0.00 H new ATOM 508 N LEU A 81 66.472 3.543 4.960 1.00 0.00 N ATOM 509 CA LEU A 81 67.897 3.801 4.818 1.00 0.00 C ATOM 510 C LEU A 81 68.273 5.165 5.388 1.00 0.00 C ATOM 511 O LEU A 81 67.805 5.553 6.459 1.00 0.00 O ATOM 512 CB LEU A 81 68.294 3.712 3.351 1.00 0.00 C ATOM 513 CG LEU A 81 67.923 2.391 2.694 1.00 0.00 C ATOM 514 CD1 LEU A 81 67.645 2.589 1.212 1.00 0.00 C ATOM 515 CD2 LEU A 81 69.023 1.363 2.901 1.00 0.00 C ATOM 0 H LEU A 81 65.934 3.662 4.102 1.00 0.00 H new ATOM 0 HA LEU A 81 68.440 3.044 5.384 1.00 0.00 H new ATOM 0 HB2 LEU A 81 67.816 4.526 2.805 1.00 0.00 H new ATOM 0 HB3 LEU A 81 69.371 3.860 3.266 1.00 0.00 H new ATOM 0 HG LEU A 81 67.014 2.018 3.165 1.00 0.00 H new ATOM 0 HD11 LEU A 81 67.381 1.633 0.760 1.00 0.00 H new ATOM 0 HD12 LEU A 81 66.819 3.289 1.087 1.00 0.00 H new ATOM 0 HD13 LEU A 81 68.535 2.987 0.725 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.739 0.425 2.424 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.950 1.728 2.460 1.00 0.00 H new ATOM 0 HD23 LEU A 81 69.170 1.197 3.968 1.00 0.00 H new