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 80:sc= -0.635 USER MOD Set 1.2: A 60 CYS SG : rot 180:sc= -1.65 USER MOD Set 1.3: A 75 HIS : no HE2:sc= -2.24 K(o=-10,f=-13) USER MOD Set 1.4: A 79 HIS : no HD1:sc= -5.44! C(o=-10!,f=-16!) USER MOD Single : A 54 CYS SG : rot 51:sc= -2.02 USER MOD Single : A 56 ASN : amide:sc= -1.07 K(o=-1.1,f=-5!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0812 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 78 CYS SG : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N LEU A 53 42.614 -2.761 1.214 1.00 0.00 N ATOM 69 CA LEU A 53 43.266 -3.884 0.548 1.00 0.00 C ATOM 70 C LEU A 53 44.430 -3.404 -0.317 1.00 0.00 C ATOM 71 O LEU A 53 44.569 -3.808 -1.471 1.00 0.00 O ATOM 72 CB LEU A 53 42.253 -4.652 -0.308 1.00 0.00 C ATOM 73 CG LEU A 53 41.661 -5.899 0.355 1.00 0.00 C ATOM 74 CD1 LEU A 53 40.200 -5.675 0.711 1.00 0.00 C ATOM 75 CD2 LEU A 53 41.809 -7.111 -0.556 1.00 0.00 C ATOM 0 HA LEU A 53 43.662 -4.551 1.314 1.00 0.00 H new ATOM 0 HB2 LEU A 53 41.438 -3.978 -0.573 1.00 0.00 H new ATOM 0 HB3 LEU A 53 42.737 -4.948 -1.239 1.00 0.00 H new ATOM 0 HG LEU A 53 42.212 -6.091 1.276 1.00 0.00 H new ATOM 0 HD11 LEU A 53 39.798 -6.573 1.181 1.00 0.00 H new ATOM 0 HD12 LEU A 53 40.118 -4.836 1.402 1.00 0.00 H new ATOM 0 HD13 LEU A 53 39.634 -5.455 -0.195 1.00 0.00 H new ATOM 0 HD21 LEU A 53 41.383 -7.987 -0.068 1.00 0.00 H new ATOM 0 HD22 LEU A 53 41.285 -6.927 -1.494 1.00 0.00 H new ATOM 0 HD23 LEU A 53 42.865 -7.287 -0.759 1.00 0.00 H new ATOM 87 N CYS A 54 45.266 -2.538 0.249 1.00 0.00 N ATOM 88 CA CYS A 54 46.416 -2.006 -0.474 1.00 0.00 C ATOM 89 C CYS A 54 47.317 -1.191 0.449 1.00 0.00 C ATOM 90 O CYS A 54 47.038 -1.044 1.638 1.00 0.00 O ATOM 91 CB CYS A 54 45.948 -1.134 -1.643 1.00 0.00 C ATOM 92 SG CYS A 54 45.970 -1.969 -3.247 1.00 0.00 S ATOM 0 H CYS A 54 45.169 -2.191 1.203 1.00 0.00 H new ATOM 0 HA CYS A 54 46.990 -2.849 -0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 54 44.935 -0.788 -1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 54 46.582 -0.249 -1.698 1.00 0.00 H new ATOM 0 HG CYS A 54 45.353 -3.109 -3.151 1.00 0.00 H new ATOM 98 N PHE A 55 48.397 -0.659 -0.114 1.00 0.00 N ATOM 99 CA PHE A 55 49.344 0.150 0.646 1.00 0.00 C ATOM 100 C PHE A 55 49.930 1.250 -0.233 1.00 0.00 C ATOM 101 O PHE A 55 50.392 0.987 -1.342 1.00 0.00 O ATOM 102 CB PHE A 55 50.467 -0.728 1.204 1.00 0.00 C ATOM 103 CG PHE A 55 50.065 -1.515 2.418 1.00 0.00 C ATOM 104 CD1 PHE A 55 49.915 -0.891 3.646 1.00 0.00 C ATOM 105 CD2 PHE A 55 49.837 -2.879 2.331 1.00 0.00 C ATOM 106 CE1 PHE A 55 49.544 -1.613 4.764 1.00 0.00 C ATOM 107 CE2 PHE A 55 49.468 -3.606 3.447 1.00 0.00 C ATOM 108 CZ PHE A 55 49.320 -2.972 4.664 1.00 0.00 C ATOM 0 H PHE A 55 48.639 -0.774 -1.098 1.00 0.00 H new ATOM 0 HA PHE A 55 48.812 0.612 1.478 1.00 0.00 H new ATOM 0 HB2 PHE A 55 50.799 -1.417 0.427 1.00 0.00 H new ATOM 0 HB3 PHE A 55 51.320 -0.097 1.456 1.00 0.00 H new ATOM 0 HD1 PHE A 55 50.090 0.171 3.730 1.00 0.00 H new ATOM 0 HD2 PHE A 55 49.949 -3.380 1.381 1.00 0.00 H new ATOM 0 HE1 PHE A 55 49.429 -1.115 5.715 1.00 0.00 H new ATOM 0 HE2 PHE A 55 49.296 -4.669 3.367 1.00 0.00 H new ATOM 0 HZ PHE A 55 49.029 -3.538 5.537 1.00 0.00 H new ATOM 118 N ASN A 56 49.902 2.484 0.263 1.00 0.00 N ATOM 119 CA ASN A 56 50.423 3.621 -0.489 1.00 0.00 C ATOM 120 C ASN A 56 51.760 4.096 0.073 1.00 0.00 C ATOM 121 O ASN A 56 51.918 4.248 1.285 1.00 0.00 O ATOM 122 CB ASN A 56 49.416 4.772 -0.474 1.00 0.00 C ATOM 123 CG ASN A 56 48.036 4.339 -0.928 1.00 0.00 C ATOM 124 OD1 ASN A 56 47.581 3.241 -0.609 1.00 0.00 O ATOM 125 ND2 ASN A 56 47.361 5.204 -1.678 1.00 0.00 N ATOM 0 H ASN A 56 49.525 2.722 1.180 1.00 0.00 H new ATOM 0 HA ASN A 56 50.583 3.294 -1.516 1.00 0.00 H new ATOM 0 HB2 ASN A 56 49.352 5.182 0.534 1.00 0.00 H new ATOM 0 HB3 ASN A 56 49.774 5.573 -1.121 1.00 0.00 H new ATOM 0 HD21 ASN A 56 46.427 4.968 -2.013 1.00 0.00 H new ATOM 0 HD22 ASN A 56 47.777 6.104 -1.919 1.00 0.00 H new ATOM 132 N CYS A 57 52.716 4.335 -0.819 1.00 0.00 N ATOM 133 CA CYS A 57 54.040 4.803 -0.422 1.00 0.00 C ATOM 134 C CYS A 57 53.996 6.279 -0.028 1.00 0.00 C ATOM 135 O CYS A 57 53.523 7.117 -0.796 1.00 0.00 O ATOM 136 CB CYS A 57 55.040 4.596 -1.563 1.00 0.00 C ATOM 137 SG CYS A 57 56.704 5.260 -1.227 1.00 0.00 S ATOM 0 H CYS A 57 52.598 4.212 -1.825 1.00 0.00 H new ATOM 0 HA CYS A 57 54.362 4.223 0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 57 55.122 3.529 -1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 57 54.648 5.067 -2.465 1.00 0.00 H new ATOM 0 HG CYS A 57 57.360 4.426 -0.476 1.00 0.00 H new ATOM 142 N PRO A 58 54.479 6.618 1.181 1.00 0.00 N ATOM 143 CA PRO A 58 54.480 7.997 1.672 1.00 0.00 C ATOM 144 C PRO A 58 55.681 8.812 1.190 1.00 0.00 C ATOM 145 O PRO A 58 56.056 9.800 1.821 1.00 0.00 O ATOM 146 CB PRO A 58 54.543 7.807 3.184 1.00 0.00 C ATOM 147 CG PRO A 58 55.339 6.560 3.369 1.00 0.00 C ATOM 148 CD PRO A 58 55.048 5.684 2.175 1.00 0.00 C ATOM 0 HA PRO A 58 53.615 8.556 1.315 1.00 0.00 H new ATOM 0 HB2 PRO A 58 55.019 8.658 3.672 1.00 0.00 H new ATOM 0 HB3 PRO A 58 53.546 7.709 3.614 1.00 0.00 H new ATOM 0 HG2 PRO A 58 56.403 6.785 3.434 1.00 0.00 H new ATOM 0 HG3 PRO A 58 55.062 6.057 4.296 1.00 0.00 H new ATOM 0 HD2 PRO A 58 55.953 5.205 1.801 1.00 0.00 H new ATOM 0 HD3 PRO A 58 54.345 4.889 2.424 1.00 0.00 H new ATOM 156 N ILE A 59 56.279 8.407 0.072 1.00 0.00 N ATOM 157 CA ILE A 59 57.429 9.123 -0.471 1.00 0.00 C ATOM 158 C ILE A 59 57.227 9.472 -1.944 1.00 0.00 C ATOM 159 O ILE A 59 57.359 10.633 -2.332 1.00 0.00 O ATOM 160 CB ILE A 59 58.731 8.315 -0.319 1.00 0.00 C ATOM 161 CG1 ILE A 59 58.898 7.838 1.125 1.00 0.00 C ATOM 162 CG2 ILE A 59 59.928 9.155 -0.741 1.00 0.00 C ATOM 163 CD1 ILE A 59 58.288 6.479 1.386 1.00 0.00 C ATOM 0 H ILE A 59 55.989 7.594 -0.471 1.00 0.00 H new ATOM 0 HA ILE A 59 57.516 10.043 0.107 1.00 0.00 H new ATOM 0 HB ILE A 59 58.674 7.441 -0.968 1.00 0.00 H new ATOM 0 HG12 ILE A 59 59.960 7.803 1.367 1.00 0.00 H new ATOM 0 HG13 ILE A 59 58.442 8.567 1.795 1.00 0.00 H new ATOM 0 HG21 ILE A 59 60.841 8.570 -0.628 1.00 0.00 H new ATOM 0 HG22 ILE A 59 59.814 9.452 -1.783 1.00 0.00 H new ATOM 0 HG23 ILE A 59 59.987 10.045 -0.114 1.00 0.00 H new ATOM 0 HD11 ILE A 59 58.444 6.204 2.429 1.00 0.00 H new ATOM 0 HD12 ILE A 59 57.219 6.514 1.176 1.00 0.00 H new ATOM 0 HD13 ILE A 59 58.761 5.738 0.741 1.00 0.00 H new ATOM 175 N CYS A 60 56.907 8.473 -2.764 1.00 0.00 N ATOM 176 CA CYS A 60 56.694 8.715 -4.192 1.00 0.00 C ATOM 177 C CYS A 60 55.238 8.469 -4.598 1.00 0.00 C ATOM 178 O CYS A 60 54.845 8.780 -5.722 1.00 0.00 O ATOM 179 CB CYS A 60 57.640 7.854 -5.033 1.00 0.00 C ATOM 180 SG CYS A 60 57.185 6.094 -5.121 1.00 0.00 S ATOM 0 H CYS A 60 56.791 7.503 -2.472 1.00 0.00 H new ATOM 0 HA CYS A 60 56.915 9.765 -4.382 1.00 0.00 H new ATOM 0 HB2 CYS A 60 57.675 8.258 -6.045 1.00 0.00 H new ATOM 0 HB3 CYS A 60 58.646 7.936 -4.622 1.00 0.00 H new ATOM 0 HG CYS A 60 58.048 5.459 -5.857 1.00 0.00 H new ATOM 185 N ASP A 61 54.444 7.918 -3.675 1.00 0.00 N ATOM 186 CA ASP A 61 53.025 7.638 -3.919 1.00 0.00 C ATOM 187 C ASP A 61 52.814 6.258 -4.536 1.00 0.00 C ATOM 188 O ASP A 61 51.707 5.927 -4.962 1.00 0.00 O ATOM 189 CB ASP A 61 52.395 8.711 -4.815 1.00 0.00 C ATOM 190 CG ASP A 61 50.965 9.027 -4.420 1.00 0.00 C ATOM 191 OD1 ASP A 61 50.721 9.271 -3.221 1.00 0.00 O ATOM 192 OD2 ASP A 61 50.090 9.030 -5.313 1.00 0.00 O ATOM 0 H ASP A 61 54.764 7.655 -2.743 1.00 0.00 H new ATOM 0 HA ASP A 61 52.531 7.654 -2.948 1.00 0.00 H new ATOM 0 HB2 ASP A 61 52.993 9.621 -4.763 1.00 0.00 H new ATOM 0 HB3 ASP A 61 52.417 8.374 -5.851 1.00 0.00 H new ATOM 197 N LYS A 62 53.868 5.448 -4.575 1.00 0.00 N ATOM 198 CA LYS A 62 53.765 4.105 -5.132 1.00 0.00 C ATOM 199 C LYS A 62 52.800 3.260 -4.306 1.00 0.00 C ATOM 200 O LYS A 62 52.928 3.177 -3.086 1.00 0.00 O ATOM 201 CB LYS A 62 55.139 3.434 -5.180 1.00 0.00 C ATOM 202 CG LYS A 62 55.764 3.427 -6.566 1.00 0.00 C ATOM 203 CD LYS A 62 55.646 2.063 -7.229 1.00 0.00 C ATOM 204 CE LYS A 62 56.985 1.581 -7.763 1.00 0.00 C ATOM 205 NZ LYS A 62 57.200 0.131 -7.499 1.00 0.00 N ATOM 0 H LYS A 62 54.795 5.696 -4.230 1.00 0.00 H new ATOM 0 HA LYS A 62 53.382 4.186 -6.149 1.00 0.00 H new ATOM 0 HB2 LYS A 62 55.809 3.948 -4.491 1.00 0.00 H new ATOM 0 HB3 LYS A 62 55.045 2.407 -4.828 1.00 0.00 H new ATOM 0 HG2 LYS A 62 55.277 4.178 -7.189 1.00 0.00 H new ATOM 0 HG3 LYS A 62 56.815 3.706 -6.493 1.00 0.00 H new ATOM 0 HD2 LYS A 62 55.260 1.341 -6.510 1.00 0.00 H new ATOM 0 HD3 LYS A 62 54.926 2.116 -8.046 1.00 0.00 H new ATOM 0 HE2 LYS A 62 57.035 1.766 -8.836 1.00 0.00 H new ATOM 0 HE3 LYS A 62 57.788 2.157 -7.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 58.124 -0.158 -7.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 57.178 -0.042 -6.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 56.449 -0.421 -7.960 1.00 0.00 H new ATOM 219 N ILE A 63 51.830 2.642 -4.972 1.00 0.00 N ATOM 220 CA ILE A 63 50.845 1.819 -4.279 1.00 0.00 C ATOM 221 C ILE A 63 50.929 0.355 -4.701 1.00 0.00 C ATOM 222 O ILE A 63 51.221 0.043 -5.855 1.00 0.00 O ATOM 223 CB ILE A 63 49.412 2.325 -4.532 1.00 0.00 C ATOM 224 CG1 ILE A 63 49.339 3.842 -4.341 1.00 0.00 C ATOM 225 CG2 ILE A 63 48.431 1.619 -3.607 1.00 0.00 C ATOM 226 CD1 ILE A 63 49.285 4.612 -5.642 1.00 0.00 C ATOM 0 H ILE A 63 51.705 2.694 -5.983 1.00 0.00 H new ATOM 0 HA ILE A 63 51.077 1.896 -3.217 1.00 0.00 H new ATOM 0 HB ILE A 63 49.139 2.097 -5.562 1.00 0.00 H new ATOM 0 HG12 ILE A 63 48.457 4.084 -3.748 1.00 0.00 H new ATOM 0 HG13 ILE A 63 50.207 4.170 -3.769 1.00 0.00 H new ATOM 0 HG21 ILE A 63 47.423 1.987 -3.797 1.00 0.00 H new ATOM 0 HG22 ILE A 63 48.466 0.545 -3.791 1.00 0.00 H new ATOM 0 HG23 ILE A 63 48.701 1.819 -2.570 1.00 0.00 H new ATOM 0 HD11 ILE A 63 49.235 5.680 -5.431 1.00 0.00 H new ATOM 0 HD12 ILE A 63 50.179 4.400 -6.228 1.00 0.00 H new ATOM 0 HD13 ILE A 63 48.402 4.312 -6.206 1.00 0.00 H new ATOM 238 N PHE A 64 50.658 -0.536 -3.751 1.00 0.00 N ATOM 239 CA PHE A 64 50.685 -1.973 -4.007 1.00 0.00 C ATOM 240 C PHE A 64 49.522 -2.659 -3.294 1.00 0.00 C ATOM 241 O PHE A 64 48.818 -2.037 -2.499 1.00 0.00 O ATOM 242 CB PHE A 64 52.008 -2.599 -3.545 1.00 0.00 C ATOM 243 CG PHE A 64 53.152 -1.632 -3.428 1.00 0.00 C ATOM 244 CD1 PHE A 64 53.160 -0.663 -2.437 1.00 0.00 C ATOM 245 CD2 PHE A 64 54.224 -1.699 -4.302 1.00 0.00 C ATOM 246 CE1 PHE A 64 54.217 0.219 -2.320 1.00 0.00 C ATOM 247 CE2 PHE A 64 55.282 -0.819 -4.192 1.00 0.00 C ATOM 248 CZ PHE A 64 55.279 0.141 -3.199 1.00 0.00 C ATOM 0 H PHE A 64 50.416 -0.286 -2.792 1.00 0.00 H new ATOM 0 HA PHE A 64 50.592 -2.118 -5.083 1.00 0.00 H new ATOM 0 HB2 PHE A 64 51.851 -3.074 -2.577 1.00 0.00 H new ATOM 0 HB3 PHE A 64 52.286 -3.387 -4.245 1.00 0.00 H new ATOM 0 HD1 PHE A 64 52.331 -0.597 -1.748 1.00 0.00 H new ATOM 0 HD2 PHE A 64 54.232 -2.449 -5.079 1.00 0.00 H new ATOM 0 HE1 PHE A 64 54.213 0.968 -1.542 1.00 0.00 H new ATOM 0 HE2 PHE A 64 56.111 -0.881 -4.882 1.00 0.00 H new ATOM 0 HZ PHE A 64 56.106 0.830 -3.110 1.00 0.00 H new ATOM 258 N PRO A 65 49.306 -3.958 -3.564 1.00 0.00 N ATOM 259 CA PRO A 65 48.224 -4.722 -2.937 1.00 0.00 C ATOM 260 C PRO A 65 48.413 -4.845 -1.430 1.00 0.00 C ATOM 261 O PRO A 65 49.513 -4.647 -0.915 1.00 0.00 O ATOM 262 CB PRO A 65 48.311 -6.106 -3.595 1.00 0.00 C ATOM 263 CG PRO A 65 49.164 -5.919 -4.805 1.00 0.00 C ATOM 264 CD PRO A 65 50.094 -4.782 -4.491 1.00 0.00 C ATOM 0 HA PRO A 65 47.258 -4.237 -3.076 1.00 0.00 H new ATOM 0 HB2 PRO A 65 48.749 -6.837 -2.915 1.00 0.00 H new ATOM 0 HB3 PRO A 65 47.322 -6.475 -3.865 1.00 0.00 H new ATOM 0 HG2 PRO A 65 49.722 -6.827 -5.032 1.00 0.00 H new ATOM 0 HG3 PRO A 65 48.554 -5.693 -5.680 1.00 0.00 H new ATOM 0 HD2 PRO A 65 51.019 -5.132 -4.033 1.00 0.00 H new ATOM 0 HD3 PRO A 65 50.371 -4.228 -5.388 1.00 0.00 H new ATOM 272 N ALA A 66 47.336 -5.174 -0.726 1.00 0.00 N ATOM 273 CA ALA A 66 47.391 -5.324 0.721 1.00 0.00 C ATOM 274 C ALA A 66 48.185 -6.568 1.111 1.00 0.00 C ATOM 275 O ALA A 66 48.772 -6.627 2.191 1.00 0.00 O ATOM 276 CB ALA A 66 45.985 -5.390 1.299 1.00 0.00 C ATOM 0 H ALA A 66 46.416 -5.341 -1.134 1.00 0.00 H new ATOM 0 HA ALA A 66 47.900 -4.453 1.134 1.00 0.00 H new ATOM 0 HB1 ALA A 66 46.042 -5.502 2.382 1.00 0.00 H new ATOM 0 HB2 ALA A 66 45.449 -4.473 1.057 1.00 0.00 H new ATOM 0 HB3 ALA A 66 45.456 -6.243 0.873 1.00 0.00 H new ATOM 282 N THR A 67 48.198 -7.559 0.224 1.00 0.00 N ATOM 283 CA THR A 67 48.922 -8.800 0.471 1.00 0.00 C ATOM 284 C THR A 67 50.417 -8.625 0.223 1.00 0.00 C ATOM 285 O THR A 67 51.222 -9.473 0.608 1.00 0.00 O ATOM 286 CB THR A 67 48.375 -9.918 -0.415 1.00 0.00 C ATOM 287 OG1 THR A 67 47.870 -9.393 -1.630 1.00 0.00 O ATOM 288 CG2 THR A 67 47.264 -10.712 0.238 1.00 0.00 C ATOM 0 H THR A 67 47.714 -7.526 -0.673 1.00 0.00 H new ATOM 0 HA THR A 67 48.778 -9.069 1.518 1.00 0.00 H new ATOM 0 HB THR A 67 49.219 -10.584 -0.592 1.00 0.00 H new ATOM 0 HG1 THR A 67 47.526 -10.124 -2.184 1.00 0.00 H new ATOM 0 HG21 THR A 67 46.922 -11.489 -0.446 1.00 0.00 H new ATOM 0 HG22 THR A 67 47.635 -11.172 1.154 1.00 0.00 H new ATOM 0 HG23 THR A 67 46.434 -10.047 0.477 1.00 0.00 H new ATOM 296 N GLU A 68 50.784 -7.525 -0.429 1.00 0.00 N ATOM 297 CA GLU A 68 52.180 -7.251 -0.731 1.00 0.00 C ATOM 298 C GLU A 68 52.797 -6.326 0.312 1.00 0.00 C ATOM 299 O GLU A 68 53.686 -5.532 0.002 1.00 0.00 O ATOM 300 CB GLU A 68 52.309 -6.629 -2.122 1.00 0.00 C ATOM 301 CG GLU A 68 52.014 -7.602 -3.253 1.00 0.00 C ATOM 302 CD GLU A 68 53.274 -8.184 -3.863 1.00 0.00 C ATOM 303 OE1 GLU A 68 53.938 -9.000 -3.189 1.00 0.00 O ATOM 304 OE2 GLU A 68 53.596 -7.826 -5.016 1.00 0.00 O ATOM 0 H GLU A 68 50.133 -6.812 -0.757 1.00 0.00 H new ATOM 0 HA GLU A 68 52.720 -8.198 -0.711 1.00 0.00 H new ATOM 0 HB2 GLU A 68 51.628 -5.781 -2.196 1.00 0.00 H new ATOM 0 HB3 GLU A 68 53.319 -6.238 -2.244 1.00 0.00 H new ATOM 0 HG2 GLU A 68 51.389 -8.412 -2.877 1.00 0.00 H new ATOM 0 HG3 GLU A 68 51.442 -7.091 -4.027 1.00 0.00 H new ATOM 311 N LYS A 69 52.325 -6.436 1.551 1.00 0.00 N ATOM 312 CA LYS A 69 52.838 -5.609 2.639 1.00 0.00 C ATOM 313 C LYS A 69 54.353 -5.747 2.755 1.00 0.00 C ATOM 314 O LYS A 69 55.040 -4.826 3.199 1.00 0.00 O ATOM 315 CB LYS A 69 52.176 -6.001 3.961 1.00 0.00 C ATOM 316 CG LYS A 69 52.336 -7.471 4.310 1.00 0.00 C ATOM 317 CD LYS A 69 53.536 -7.701 5.216 1.00 0.00 C ATOM 318 CE LYS A 69 53.263 -7.225 6.633 1.00 0.00 C ATOM 319 NZ LYS A 69 52.616 -8.281 7.460 1.00 0.00 N ATOM 0 H LYS A 69 51.590 -7.088 1.826 1.00 0.00 H new ATOM 0 HA LYS A 69 52.600 -4.569 2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 69 52.601 -5.398 4.763 1.00 0.00 H new ATOM 0 HB3 LYS A 69 51.114 -5.762 3.911 1.00 0.00 H new ATOM 0 HG2 LYS A 69 51.432 -7.829 4.803 1.00 0.00 H new ATOM 0 HG3 LYS A 69 52.452 -8.053 3.396 1.00 0.00 H new ATOM 0 HD2 LYS A 69 53.785 -8.762 5.229 1.00 0.00 H new ATOM 0 HD3 LYS A 69 54.402 -7.175 4.815 1.00 0.00 H new ATOM 0 HE2 LYS A 69 54.200 -6.921 7.100 1.00 0.00 H new ATOM 0 HE3 LYS A 69 52.622 -6.344 6.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 52.447 -7.916 8.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 51.710 -8.553 7.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 53.239 -9.112 7.511 1.00 0.00 H new ATOM 333 N GLN A 70 54.869 -6.903 2.346 1.00 0.00 N ATOM 334 CA GLN A 70 56.303 -7.159 2.398 1.00 0.00 C ATOM 335 C GLN A 70 57.052 -6.199 1.483 1.00 0.00 C ATOM 336 O GLN A 70 57.991 -5.522 1.905 1.00 0.00 O ATOM 337 CB GLN A 70 56.600 -8.607 1.999 1.00 0.00 C ATOM 338 CG GLN A 70 57.470 -9.348 3.002 1.00 0.00 C ATOM 339 CD GLN A 70 58.869 -8.773 3.097 1.00 0.00 C ATOM 340 OE1 GLN A 70 59.454 -8.364 2.095 1.00 0.00 O ATOM 341 NE2 GLN A 70 59.414 -8.740 4.308 1.00 0.00 N ATOM 0 H GLN A 70 54.315 -7.675 1.976 1.00 0.00 H new ATOM 0 HA GLN A 70 56.643 -6.999 3.421 1.00 0.00 H new ATOM 0 HB2 GLN A 70 55.658 -9.143 1.881 1.00 0.00 H new ATOM 0 HB3 GLN A 70 57.094 -8.613 1.027 1.00 0.00 H new ATOM 0 HG2 GLN A 70 56.998 -9.311 3.984 1.00 0.00 H new ATOM 0 HG3 GLN A 70 57.531 -10.398 2.718 1.00 0.00 H new ATOM 0 HE21 GLN A 70 58.892 -9.090 5.112 1.00 0.00 H new ATOM 0 HE22 GLN A 70 60.354 -8.365 4.434 1.00 0.00 H new ATOM 350 N ILE A 71 56.621 -6.143 0.231 1.00 0.00 N ATOM 351 CA ILE A 71 57.238 -5.262 -0.752 1.00 0.00 C ATOM 352 C ILE A 71 57.013 -3.801 -0.383 1.00 0.00 C ATOM 353 O ILE A 71 57.841 -2.941 -0.676 1.00 0.00 O ATOM 354 CB ILE A 71 56.682 -5.519 -2.167 1.00 0.00 C ATOM 355 CG1 ILE A 71 56.771 -7.007 -2.513 1.00 0.00 C ATOM 356 CG2 ILE A 71 57.436 -4.685 -3.193 1.00 0.00 C ATOM 357 CD1 ILE A 71 56.218 -7.345 -3.879 1.00 0.00 C ATOM 0 H ILE A 71 55.845 -6.698 -0.129 1.00 0.00 H new ATOM 0 HA ILE A 71 58.307 -5.477 -0.751 1.00 0.00 H new ATOM 0 HB ILE A 71 55.633 -5.223 -2.187 1.00 0.00 H new ATOM 0 HG12 ILE A 71 57.814 -7.321 -2.465 1.00 0.00 H new ATOM 0 HG13 ILE A 71 56.230 -7.580 -1.759 1.00 0.00 H new ATOM 0 HG21 ILE A 71 57.032 -4.878 -4.187 1.00 0.00 H new ATOM 0 HG22 ILE A 71 57.325 -3.627 -2.955 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.493 -4.952 -3.173 1.00 0.00 H new ATOM 0 HD11 ILE A 71 56.314 -8.416 -4.056 1.00 0.00 H new ATOM 0 HD12 ILE A 71 55.166 -7.063 -3.926 1.00 0.00 H new ATOM 0 HD13 ILE A 71 56.774 -6.800 -4.642 1.00 0.00 H new ATOM 369 N PHE A 72 55.883 -3.528 0.262 1.00 0.00 N ATOM 370 CA PHE A 72 55.542 -2.171 0.675 1.00 0.00 C ATOM 371 C PHE A 72 56.544 -1.648 1.701 1.00 0.00 C ATOM 372 O PHE A 72 56.924 -0.476 1.673 1.00 0.00 O ATOM 373 CB PHE A 72 54.125 -2.140 1.256 1.00 0.00 C ATOM 374 CG PHE A 72 53.749 -0.821 1.872 1.00 0.00 C ATOM 375 CD1 PHE A 72 54.071 0.371 1.243 1.00 0.00 C ATOM 376 CD2 PHE A 72 53.073 -0.774 3.081 1.00 0.00 C ATOM 377 CE1 PHE A 72 53.726 1.584 1.807 1.00 0.00 C ATOM 378 CE2 PHE A 72 52.725 0.436 3.651 1.00 0.00 C ATOM 379 CZ PHE A 72 53.053 1.616 3.014 1.00 0.00 C ATOM 0 H PHE A 72 55.186 -4.230 0.510 1.00 0.00 H new ATOM 0 HA PHE A 72 55.582 -1.524 -0.201 1.00 0.00 H new ATOM 0 HB2 PHE A 72 53.413 -2.377 0.465 1.00 0.00 H new ATOM 0 HB3 PHE A 72 54.035 -2.921 2.011 1.00 0.00 H new ATOM 0 HD1 PHE A 72 54.598 0.352 0.301 1.00 0.00 H new ATOM 0 HD2 PHE A 72 52.815 -1.694 3.584 1.00 0.00 H new ATOM 0 HE1 PHE A 72 53.982 2.506 1.306 1.00 0.00 H new ATOM 0 HE2 PHE A 72 52.197 0.458 4.593 1.00 0.00 H new ATOM 0 HZ PHE A 72 52.784 2.563 3.458 1.00 0.00 H new ATOM 389 N GLU A 73 56.974 -2.527 2.600 1.00 0.00 N ATOM 390 CA GLU A 73 57.933 -2.156 3.629 1.00 0.00 C ATOM 391 C GLU A 73 59.321 -2.023 3.028 1.00 0.00 C ATOM 392 O GLU A 73 60.106 -1.165 3.428 1.00 0.00 O ATOM 393 CB GLU A 73 57.944 -3.198 4.749 1.00 0.00 C ATOM 394 CG GLU A 73 56.814 -3.026 5.751 1.00 0.00 C ATOM 395 CD GLU A 73 57.124 -3.658 7.094 1.00 0.00 C ATOM 396 OE1 GLU A 73 58.017 -4.530 7.148 1.00 0.00 O ATOM 397 OE2 GLU A 73 56.474 -3.281 8.091 1.00 0.00 O ATOM 0 H GLU A 73 56.672 -3.501 2.635 1.00 0.00 H new ATOM 0 HA GLU A 73 57.636 -1.195 4.049 1.00 0.00 H new ATOM 0 HB2 GLU A 73 57.880 -4.193 4.309 1.00 0.00 H new ATOM 0 HB3 GLU A 73 58.897 -3.143 5.276 1.00 0.00 H new ATOM 0 HG2 GLU A 73 56.616 -1.963 5.891 1.00 0.00 H new ATOM 0 HG3 GLU A 73 55.904 -3.469 5.346 1.00 0.00 H new ATOM 404 N ASP A 74 59.614 -2.878 2.056 1.00 0.00 N ATOM 405 CA ASP A 74 60.905 -2.853 1.390 1.00 0.00 C ATOM 406 C ASP A 74 61.029 -1.613 0.516 1.00 0.00 C ATOM 407 O ASP A 74 62.065 -0.943 0.502 1.00 0.00 O ATOM 408 CB ASP A 74 61.097 -4.116 0.547 1.00 0.00 C ATOM 409 CG ASP A 74 61.831 -5.208 1.301 1.00 0.00 C ATOM 410 OD1 ASP A 74 61.188 -5.908 2.110 1.00 0.00 O ATOM 411 OD2 ASP A 74 63.051 -5.363 1.081 1.00 0.00 O ATOM 0 H ASP A 74 58.975 -3.595 1.714 1.00 0.00 H new ATOM 0 HA ASP A 74 61.684 -2.821 2.152 1.00 0.00 H new ATOM 0 HB2 ASP A 74 60.123 -4.489 0.229 1.00 0.00 H new ATOM 0 HB3 ASP A 74 61.653 -3.865 -0.357 1.00 0.00 H new ATOM 416 N HIS A 75 59.959 -1.307 -0.209 1.00 0.00 N ATOM 417 CA HIS A 75 59.935 -0.146 -1.083 1.00 0.00 C ATOM 418 C HIS A 75 60.196 1.124 -0.284 1.00 0.00 C ATOM 419 O HIS A 75 61.115 1.885 -0.587 1.00 0.00 O ATOM 420 CB HIS A 75 58.589 -0.057 -1.799 1.00 0.00 C ATOM 421 CG HIS A 75 58.446 1.167 -2.641 1.00 0.00 C ATOM 422 ND1 HIS A 75 58.379 1.153 -4.018 1.00 0.00 N ATOM 423 CD2 HIS A 75 58.357 2.469 -2.275 1.00 0.00 C ATOM 424 CE1 HIS A 75 58.255 2.421 -4.434 1.00 0.00 C ATOM 425 NE2 HIS A 75 58.237 3.249 -3.411 1.00 0.00 N ATOM 0 H HIS A 75 59.096 -1.850 -0.207 1.00 0.00 H new ATOM 0 HA HIS A 75 60.722 -0.252 -1.829 1.00 0.00 H new ATOM 0 HB2 HIS A 75 58.461 -0.938 -2.427 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.790 -0.075 -1.058 1.00 0.00 H new ATOM 0 HD1 HIS A 75 58.417 0.326 -4.614 1.00 0.00 H new ATOM 0 HD2 HIS A 75 58.377 2.838 -1.260 1.00 0.00 H new ATOM 0 HE1 HIS A 75 58.180 2.722 -5.468 1.00 0.00 H new ATOM 433 N VAL A 76 59.392 1.335 0.749 1.00 0.00 N ATOM 434 CA VAL A 76 59.549 2.501 1.607 1.00 0.00 C ATOM 435 C VAL A 76 60.940 2.501 2.225 1.00 0.00 C ATOM 436 O VAL A 76 61.592 3.543 2.341 1.00 0.00 O ATOM 437 CB VAL A 76 58.492 2.520 2.728 1.00 0.00 C ATOM 438 CG1 VAL A 76 58.626 3.779 3.573 1.00 0.00 C ATOM 439 CG2 VAL A 76 57.092 2.408 2.142 1.00 0.00 C ATOM 0 H VAL A 76 58.626 0.715 1.013 1.00 0.00 H new ATOM 0 HA VAL A 76 59.413 3.391 0.993 1.00 0.00 H new ATOM 0 HB VAL A 76 58.661 1.659 3.375 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.870 3.772 4.358 1.00 0.00 H new ATOM 0 HG12 VAL A 76 59.618 3.811 4.024 1.00 0.00 H new ATOM 0 HG13 VAL A 76 58.486 4.657 2.942 1.00 0.00 H new ATOM 0 HG21 VAL A 76 56.358 2.423 2.948 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.911 3.247 1.470 1.00 0.00 H new ATOM 0 HG23 VAL A 76 57.003 1.474 1.588 1.00 0.00 H new ATOM 449 N PHE A 77 61.399 1.311 2.596 1.00 0.00 N ATOM 450 CA PHE A 77 62.723 1.154 3.180 1.00 0.00 C ATOM 451 C PHE A 77 63.765 1.761 2.255 1.00 0.00 C ATOM 452 O PHE A 77 64.764 2.322 2.706 1.00 0.00 O ATOM 453 CB PHE A 77 63.032 -0.323 3.427 1.00 0.00 C ATOM 454 CG PHE A 77 64.316 -0.551 4.173 1.00 0.00 C ATOM 455 CD1 PHE A 77 64.525 0.037 5.411 1.00 0.00 C ATOM 456 CD2 PHE A 77 65.311 -1.353 3.640 1.00 0.00 C ATOM 457 CE1 PHE A 77 65.705 -0.171 6.101 1.00 0.00 C ATOM 458 CE2 PHE A 77 66.493 -1.564 4.325 1.00 0.00 C ATOM 459 CZ PHE A 77 66.689 -0.972 5.557 1.00 0.00 C ATOM 0 H PHE A 77 60.873 0.442 2.502 1.00 0.00 H new ATOM 0 HA PHE A 77 62.748 1.672 4.139 1.00 0.00 H new ATOM 0 HB2 PHE A 77 62.211 -0.769 3.989 1.00 0.00 H new ATOM 0 HB3 PHE A 77 63.081 -0.841 2.469 1.00 0.00 H new ATOM 0 HD1 PHE A 77 63.758 0.664 5.841 1.00 0.00 H new ATOM 0 HD2 PHE A 77 65.162 -1.819 2.677 1.00 0.00 H new ATOM 0 HE1 PHE A 77 65.857 0.293 7.065 1.00 0.00 H new ATOM 0 HE2 PHE A 77 67.262 -2.191 3.897 1.00 0.00 H new ATOM 0 HZ PHE A 77 67.611 -1.135 6.095 1.00 0.00 H new ATOM 469 N CYS A 78 63.516 1.658 0.952 1.00 0.00 N ATOM 470 CA CYS A 78 64.428 2.216 -0.034 1.00 0.00 C ATOM 471 C CYS A 78 64.494 3.723 0.116 1.00 0.00 C ATOM 472 O CYS A 78 65.577 4.300 0.200 1.00 0.00 O ATOM 473 CB CYS A 78 64.004 1.827 -1.453 1.00 0.00 C ATOM 474 SG CYS A 78 65.243 0.869 -2.356 1.00 0.00 S ATOM 0 H CYS A 78 62.696 1.196 0.560 1.00 0.00 H new ATOM 0 HA CYS A 78 65.422 1.804 0.139 1.00 0.00 H new ATOM 0 HB2 CYS A 78 63.081 1.249 -1.400 1.00 0.00 H new ATOM 0 HB3 CYS A 78 63.780 2.734 -2.015 1.00 0.00 H new ATOM 0 HG CYS A 78 64.793 0.586 -3.542 1.00 0.00 H new ATOM 480 N HIS A 79 63.331 4.354 0.195 1.00 0.00 N ATOM 481 CA HIS A 79 63.278 5.794 0.389 1.00 0.00 C ATOM 482 C HIS A 79 63.944 6.142 1.716 1.00 0.00 C ATOM 483 O HIS A 79 64.326 7.287 1.955 1.00 0.00 O ATOM 484 CB HIS A 79 61.833 6.294 0.395 1.00 0.00 C ATOM 485 CG HIS A 79 61.152 6.200 -0.933 1.00 0.00 C ATOM 486 ND1 HIS A 79 61.360 7.080 -1.973 1.00 0.00 N ATOM 487 CD2 HIS A 79 60.231 5.311 -1.372 1.00 0.00 C ATOM 488 CE1 HIS A 79 60.570 6.705 -2.990 1.00 0.00 C ATOM 489 NE2 HIS A 79 59.865 5.636 -2.675 1.00 0.00 N ATOM 0 H HIS A 79 62.422 3.897 0.129 1.00 0.00 H new ATOM 0 HA HIS A 79 63.803 6.278 -0.435 1.00 0.00 H new ATOM 0 HB2 HIS A 79 61.263 5.719 1.125 1.00 0.00 H new ATOM 0 HB3 HIS A 79 61.820 7.332 0.726 1.00 0.00 H new ATOM 0 HD2 HIS A 79 59.842 4.481 -0.802 1.00 0.00 H new ATOM 0 HE1 HIS A 79 60.518 7.212 -3.942 1.00 0.00 H new ATOM 0 HE2 HIS A 79 59.191 5.148 -3.265 1.00 0.00 H new ATOM 497 N SER A 80 64.080 5.130 2.576 1.00 0.00 N ATOM 498 CA SER A 80 64.701 5.311 3.882 1.00 0.00 C ATOM 499 C SER A 80 66.219 5.403 3.767 1.00 0.00 C ATOM 500 O SER A 80 66.894 5.853 4.692 1.00 0.00 O ATOM 501 CB SER A 80 64.316 4.162 4.816 1.00 0.00 C ATOM 502 OG SER A 80 63.737 4.651 6.014 1.00 0.00 O ATOM 0 H SER A 80 63.767 4.178 2.388 1.00 0.00 H new ATOM 0 HA SER A 80 64.335 6.250 4.298 1.00 0.00 H new ATOM 0 HB2 SER A 80 63.612 3.500 4.312 1.00 0.00 H new ATOM 0 HB3 SER A 80 65.200 3.569 5.051 1.00 0.00 H new ATOM 0 HG SER A 80 63.498 3.897 6.593 1.00 0.00 H new ATOM 508 N LEU A 81 66.753 4.970 2.630 1.00 0.00 N ATOM 509 CA LEU A 81 68.191 5.001 2.407 1.00 0.00 C ATOM 510 C LEU A 81 68.671 6.411 2.080 1.00 0.00 C ATOM 511 O LEU A 81 67.866 7.323 1.893 1.00 0.00 O ATOM 512 CB LEU A 81 68.565 4.042 1.285 1.00 0.00 C ATOM 513 CG LEU A 81 68.082 2.617 1.510 1.00 0.00 C ATOM 514 CD1 LEU A 81 67.796 1.932 0.183 1.00 0.00 C ATOM 515 CD2 LEU A 81 69.104 1.825 2.312 1.00 0.00 C ATOM 0 H LEU A 81 66.212 4.595 1.851 1.00 0.00 H new ATOM 0 HA LEU A 81 68.684 4.686 3.327 1.00 0.00 H new ATOM 0 HB2 LEU A 81 68.149 4.413 0.348 1.00 0.00 H new ATOM 0 HB3 LEU A 81 69.649 4.035 1.172 1.00 0.00 H new ATOM 0 HG LEU A 81 67.155 2.657 2.081 1.00 0.00 H new ATOM 0 HD11 LEU A 81 67.452 0.914 0.366 1.00 0.00 H new ATOM 0 HD12 LEU A 81 67.025 2.485 -0.353 1.00 0.00 H new ATOM 0 HD13 LEU A 81 68.706 1.905 -0.416 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.740 0.809 2.462 1.00 0.00 H new ATOM 0 HD22 LEU A 81 70.049 1.796 1.769 1.00 0.00 H new ATOM 0 HD23 LEU A 81 69.256 2.303 3.280 1.00 0.00 H new