USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=8 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 180:sc= -2.33! USER MOD Set 1.2: A 60 CYS SG : rot 102:sc= -0.832 USER MOD Set 1.3: A 62 LYS NZ :NH3+ -120:sc= -0.069 (180deg=-0.532) USER MOD Set 1.4: A 75 HIS : no HE2:sc= -2.61 K(o=-12,f=-16!) USER MOD Set 1.5: A 79 HIS : no HD1:sc= -6.35! C(o=-12!,f=-18!) USER MOD Single : A 54 CYS SG : rot 180:sc= -0.0149 USER MOD Single : A 56 ASN : amide:sc= -3.04 K(o=-3,f=-6.6!) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0986 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) USER MOD Single : A 78 CYS SG : rot 56:sc= 0.242 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N LEU A 53 43.373 -4.498 1.165 1.00 0.00 N ATOM 69 CA LEU A 53 43.776 -5.196 -0.048 1.00 0.00 C ATOM 70 C LEU A 53 44.924 -4.468 -0.743 1.00 0.00 C ATOM 71 O LEU A 53 45.084 -4.564 -1.959 1.00 0.00 O ATOM 72 CB LEU A 53 42.589 -5.327 -1.004 1.00 0.00 C ATOM 73 CG LEU A 53 42.611 -6.571 -1.895 1.00 0.00 C ATOM 74 CD1 LEU A 53 41.795 -7.691 -1.270 1.00 0.00 C ATOM 75 CD2 LEU A 53 42.089 -6.240 -3.286 1.00 0.00 C ATOM 0 HA LEU A 53 44.120 -6.191 0.235 1.00 0.00 H new ATOM 0 HB2 LEU A 53 41.669 -5.334 -0.419 1.00 0.00 H new ATOM 0 HB3 LEU A 53 42.555 -4.443 -1.641 1.00 0.00 H new ATOM 0 HG LEU A 53 43.643 -6.910 -1.987 1.00 0.00 H new ATOM 0 HD11 LEU A 53 41.823 -8.567 -1.918 1.00 0.00 H new ATOM 0 HD12 LEU A 53 42.214 -7.947 -0.297 1.00 0.00 H new ATOM 0 HD13 LEU A 53 40.763 -7.364 -1.146 1.00 0.00 H new ATOM 0 HD21 LEU A 53 42.112 -7.136 -3.906 1.00 0.00 H new ATOM 0 HD22 LEU A 53 41.064 -5.875 -3.213 1.00 0.00 H new ATOM 0 HD23 LEU A 53 42.716 -5.471 -3.737 1.00 0.00 H new ATOM 87 N CYS A 54 45.720 -3.741 0.037 1.00 0.00 N ATOM 88 CA CYS A 54 46.852 -2.999 -0.508 1.00 0.00 C ATOM 89 C CYS A 54 47.590 -2.242 0.592 1.00 0.00 C ATOM 90 O CYS A 54 47.221 -2.315 1.764 1.00 0.00 O ATOM 91 CB CYS A 54 46.378 -2.021 -1.585 1.00 0.00 C ATOM 92 SG CYS A 54 44.916 -1.064 -1.123 1.00 0.00 S ATOM 0 H CYS A 54 45.602 -3.650 1.046 1.00 0.00 H new ATOM 0 HA CYS A 54 47.541 -3.716 -0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 54 47.190 -1.333 -1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 54 46.161 -2.578 -2.496 1.00 0.00 H new ATOM 0 HG CYS A 54 44.595 -0.265 -2.097 1.00 0.00 H new ATOM 98 N PHE A 55 48.631 -1.516 0.203 1.00 0.00 N ATOM 99 CA PHE A 55 49.424 -0.743 1.152 1.00 0.00 C ATOM 100 C PHE A 55 49.892 0.566 0.522 1.00 0.00 C ATOM 101 O PHE A 55 50.680 0.565 -0.423 1.00 0.00 O ATOM 102 CB PHE A 55 50.632 -1.554 1.625 1.00 0.00 C ATOM 103 CG PHE A 55 50.301 -2.976 1.979 1.00 0.00 C ATOM 104 CD1 PHE A 55 49.456 -3.261 3.040 1.00 0.00 C ATOM 105 CD2 PHE A 55 50.837 -4.027 1.251 1.00 0.00 C ATOM 106 CE1 PHE A 55 49.151 -4.569 3.368 1.00 0.00 C ATOM 107 CE2 PHE A 55 50.535 -5.336 1.575 1.00 0.00 C ATOM 108 CZ PHE A 55 49.691 -5.608 2.634 1.00 0.00 C ATOM 0 H PHE A 55 48.946 -1.446 -0.764 1.00 0.00 H new ATOM 0 HA PHE A 55 48.795 -0.512 2.011 1.00 0.00 H new ATOM 0 HB2 PHE A 55 51.390 -1.550 0.842 1.00 0.00 H new ATOM 0 HB3 PHE A 55 51.070 -1.064 2.495 1.00 0.00 H new ATOM 0 HD1 PHE A 55 49.031 -2.453 3.617 1.00 0.00 H new ATOM 0 HD2 PHE A 55 51.498 -3.821 0.422 1.00 0.00 H new ATOM 0 HE1 PHE A 55 48.491 -4.779 4.197 1.00 0.00 H new ATOM 0 HE2 PHE A 55 50.959 -6.146 1.000 1.00 0.00 H new ATOM 0 HZ PHE A 55 49.454 -6.631 2.888 1.00 0.00 H new ATOM 118 N ASN A 56 49.396 1.679 1.051 1.00 0.00 N ATOM 119 CA ASN A 56 49.761 2.997 0.543 1.00 0.00 C ATOM 120 C ASN A 56 51.002 3.528 1.250 1.00 0.00 C ATOM 121 O ASN A 56 51.110 3.454 2.475 1.00 0.00 O ATOM 122 CB ASN A 56 48.598 3.976 0.724 1.00 0.00 C ATOM 123 CG ASN A 56 47.300 3.447 0.148 1.00 0.00 C ATOM 124 OD1 ASN A 56 47.010 2.253 0.232 1.00 0.00 O ATOM 125 ND2 ASN A 56 46.509 4.335 -0.443 1.00 0.00 N ATOM 0 H ASN A 56 48.740 1.695 1.832 1.00 0.00 H new ATOM 0 HA ASN A 56 49.984 2.900 -0.520 1.00 0.00 H new ATOM 0 HB2 ASN A 56 48.463 4.183 1.786 1.00 0.00 H new ATOM 0 HB3 ASN A 56 48.846 4.923 0.244 1.00 0.00 H new ATOM 0 HD21 ASN A 56 45.622 4.037 -0.850 1.00 0.00 H new ATOM 0 HD22 ASN A 56 46.788 5.315 -0.490 1.00 0.00 H new ATOM 132 N CYS A 57 51.939 4.065 0.475 1.00 0.00 N ATOM 133 CA CYS A 57 53.170 4.607 1.034 1.00 0.00 C ATOM 134 C CYS A 57 52.905 5.942 1.726 1.00 0.00 C ATOM 135 O CYS A 57 52.578 6.933 1.072 1.00 0.00 O ATOM 136 CB CYS A 57 54.224 4.794 -0.060 1.00 0.00 C ATOM 137 SG CYS A 57 55.804 5.467 0.550 1.00 0.00 S ATOM 0 H CYS A 57 51.869 4.136 -0.540 1.00 0.00 H new ATOM 0 HA CYS A 57 53.546 3.896 1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 57 54.410 3.833 -0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 57 53.826 5.461 -0.825 1.00 0.00 H new ATOM 0 HG CYS A 57 56.638 5.582 -0.441 1.00 0.00 H new ATOM 142 N PRO A 58 53.037 5.989 3.063 1.00 0.00 N ATOM 143 CA PRO A 58 52.804 7.213 3.833 1.00 0.00 C ATOM 144 C PRO A 58 53.904 8.254 3.637 1.00 0.00 C ATOM 145 O PRO A 58 53.788 9.381 4.118 1.00 0.00 O ATOM 146 CB PRO A 58 52.789 6.723 5.282 1.00 0.00 C ATOM 147 CG PRO A 58 53.635 5.498 5.273 1.00 0.00 C ATOM 148 CD PRO A 58 53.419 4.856 3.930 1.00 0.00 C ATOM 0 HA PRO A 58 51.886 7.713 3.524 1.00 0.00 H new ATOM 0 HB2 PRO A 58 53.190 7.477 5.960 1.00 0.00 H new ATOM 0 HB3 PRO A 58 51.775 6.502 5.615 1.00 0.00 H new ATOM 0 HG2 PRO A 58 54.685 5.748 5.422 1.00 0.00 H new ATOM 0 HG3 PRO A 58 53.351 4.822 6.079 1.00 0.00 H new ATOM 0 HD2 PRO A 58 54.322 4.363 3.571 1.00 0.00 H new ATOM 0 HD3 PRO A 58 52.636 4.098 3.969 1.00 0.00 H new ATOM 156 N ILE A 59 54.973 7.877 2.937 1.00 0.00 N ATOM 157 CA ILE A 59 56.077 8.798 2.703 1.00 0.00 C ATOM 158 C ILE A 59 55.848 9.646 1.454 1.00 0.00 C ATOM 159 O ILE A 59 55.910 10.873 1.517 1.00 0.00 O ATOM 160 CB ILE A 59 57.420 8.057 2.570 1.00 0.00 C ATOM 161 CG1 ILE A 59 57.604 7.074 3.730 1.00 0.00 C ATOM 162 CG2 ILE A 59 58.566 9.056 2.528 1.00 0.00 C ATOM 163 CD1 ILE A 59 57.467 5.625 3.322 1.00 0.00 C ATOM 0 H ILE A 59 55.095 6.951 2.528 1.00 0.00 H new ATOM 0 HA ILE A 59 56.119 9.452 3.574 1.00 0.00 H new ATOM 0 HB ILE A 59 57.418 7.491 1.639 1.00 0.00 H new ATOM 0 HG12 ILE A 59 58.588 7.227 4.172 1.00 0.00 H new ATOM 0 HG13 ILE A 59 56.869 7.296 4.504 1.00 0.00 H new ATOM 0 HG21 ILE A 59 59.511 8.522 2.434 1.00 0.00 H new ATOM 0 HG22 ILE A 59 58.438 9.721 1.674 1.00 0.00 H new ATOM 0 HG23 ILE A 59 58.571 9.643 3.447 1.00 0.00 H new ATOM 0 HD11 ILE A 59 57.609 4.986 4.194 1.00 0.00 H new ATOM 0 HD12 ILE A 59 56.473 5.456 2.907 1.00 0.00 H new ATOM 0 HD13 ILE A 59 58.219 5.386 2.570 1.00 0.00 H new ATOM 175 N CYS A 60 55.580 9.002 0.317 1.00 0.00 N ATOM 176 CA CYS A 60 55.346 9.746 -0.920 1.00 0.00 C ATOM 177 C CYS A 60 53.910 9.586 -1.415 1.00 0.00 C ATOM 178 O CYS A 60 53.249 10.580 -1.715 1.00 0.00 O ATOM 179 CB CYS A 60 56.354 9.344 -2.005 1.00 0.00 C ATOM 180 SG CYS A 60 56.098 7.692 -2.722 1.00 0.00 S ATOM 0 H CYS A 60 55.520 7.988 0.227 1.00 0.00 H new ATOM 0 HA CYS A 60 55.495 10.802 -0.696 1.00 0.00 H new ATOM 0 HB2 CYS A 60 56.314 10.081 -2.807 1.00 0.00 H new ATOM 0 HB3 CYS A 60 57.357 9.388 -1.581 1.00 0.00 H new ATOM 0 HG CYS A 60 55.524 7.807 -3.883 1.00 0.00 H new ATOM 185 N ASP A 61 53.431 8.343 -1.486 1.00 0.00 N ATOM 186 CA ASP A 61 52.060 8.046 -1.935 1.00 0.00 C ATOM 187 C ASP A 61 51.973 6.650 -2.542 1.00 0.00 C ATOM 188 O ASP A 61 50.978 5.948 -2.364 1.00 0.00 O ATOM 189 CB ASP A 61 51.568 9.068 -2.970 1.00 0.00 C ATOM 190 CG ASP A 61 52.589 9.332 -4.058 1.00 0.00 C ATOM 191 OD1 ASP A 61 52.947 8.380 -4.782 1.00 0.00 O ATOM 192 OD2 ASP A 61 53.033 10.493 -4.188 1.00 0.00 O ATOM 0 H ASP A 61 53.974 7.516 -1.237 1.00 0.00 H new ATOM 0 HA ASP A 61 51.423 8.102 -1.052 1.00 0.00 H new ATOM 0 HB2 ASP A 61 50.645 8.706 -3.423 1.00 0.00 H new ATOM 0 HB3 ASP A 61 51.329 10.004 -2.466 1.00 0.00 H new ATOM 197 N LYS A 62 53.019 6.268 -3.273 1.00 0.00 N ATOM 198 CA LYS A 62 53.090 4.963 -3.939 1.00 0.00 C ATOM 199 C LYS A 62 52.328 3.879 -3.177 1.00 0.00 C ATOM 200 O LYS A 62 52.556 3.661 -1.987 1.00 0.00 O ATOM 201 CB LYS A 62 54.552 4.544 -4.116 1.00 0.00 C ATOM 202 CG LYS A 62 55.000 4.505 -5.568 1.00 0.00 C ATOM 203 CD LYS A 62 55.020 3.085 -6.109 1.00 0.00 C ATOM 204 CE LYS A 62 55.896 2.973 -7.346 1.00 0.00 C ATOM 205 NZ LYS A 62 57.328 3.236 -7.038 1.00 0.00 N ATOM 0 H LYS A 62 53.842 6.852 -3.422 1.00 0.00 H new ATOM 0 HA LYS A 62 52.615 5.072 -4.914 1.00 0.00 H new ATOM 0 HB2 LYS A 62 55.189 5.236 -3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 62 54.695 3.558 -3.673 1.00 0.00 H new ATOM 0 HG2 LYS A 62 54.330 5.116 -6.173 1.00 0.00 H new ATOM 0 HG3 LYS A 62 55.995 4.942 -5.654 1.00 0.00 H new ATOM 0 HD2 LYS A 62 55.387 2.406 -5.339 1.00 0.00 H new ATOM 0 HD3 LYS A 62 54.004 2.772 -6.352 1.00 0.00 H new ATOM 0 HE2 LYS A 62 55.794 1.976 -7.774 1.00 0.00 H new ATOM 0 HE3 LYS A 62 55.551 3.680 -8.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 57.659 4.049 -7.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 57.432 3.445 -6.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 57.895 2.398 -7.279 1.00 0.00 H new ATOM 219 N ILE A 63 51.423 3.203 -3.879 1.00 0.00 N ATOM 220 CA ILE A 63 50.621 2.140 -3.282 1.00 0.00 C ATOM 221 C ILE A 63 50.838 0.817 -4.009 1.00 0.00 C ATOM 222 O ILE A 63 51.288 0.793 -5.155 1.00 0.00 O ATOM 223 CB ILE A 63 49.121 2.489 -3.311 1.00 0.00 C ATOM 224 CG1 ILE A 63 48.893 3.901 -2.768 1.00 0.00 C ATOM 225 CG2 ILE A 63 48.321 1.472 -2.512 1.00 0.00 C ATOM 226 CD1 ILE A 63 48.882 4.967 -3.842 1.00 0.00 C ATOM 0 H ILE A 63 51.226 3.373 -4.865 1.00 0.00 H new ATOM 0 HA ILE A 63 50.944 2.040 -2.246 1.00 0.00 H new ATOM 0 HB ILE A 63 48.777 2.457 -4.345 1.00 0.00 H new ATOM 0 HG12 ILE A 63 47.944 3.927 -2.232 1.00 0.00 H new ATOM 0 HG13 ILE A 63 49.674 4.134 -2.044 1.00 0.00 H new ATOM 0 HG21 ILE A 63 47.264 1.735 -2.544 1.00 0.00 H new ATOM 0 HG22 ILE A 63 48.461 0.480 -2.941 1.00 0.00 H new ATOM 0 HG23 ILE A 63 48.664 1.471 -1.477 1.00 0.00 H new ATOM 0 HD11 ILE A 63 48.716 5.942 -3.385 1.00 0.00 H new ATOM 0 HD12 ILE A 63 49.840 4.969 -4.363 1.00 0.00 H new ATOM 0 HD13 ILE A 63 48.083 4.759 -4.553 1.00 0.00 H new ATOM 238 N PHE A 64 50.514 -0.285 -3.337 1.00 0.00 N ATOM 239 CA PHE A 64 50.675 -1.614 -3.924 1.00 0.00 C ATOM 240 C PHE A 64 49.629 -2.580 -3.374 1.00 0.00 C ATOM 241 O PHE A 64 49.085 -2.366 -2.292 1.00 0.00 O ATOM 242 CB PHE A 64 52.082 -2.157 -3.647 1.00 0.00 C ATOM 243 CG PHE A 64 53.131 -1.089 -3.517 1.00 0.00 C ATOM 244 CD1 PHE A 64 53.192 -0.294 -2.385 1.00 0.00 C ATOM 245 CD2 PHE A 64 54.056 -0.882 -4.528 1.00 0.00 C ATOM 246 CE1 PHE A 64 54.154 0.690 -2.264 1.00 0.00 C ATOM 247 CE2 PHE A 64 55.020 0.100 -4.412 1.00 0.00 C ATOM 248 CZ PHE A 64 55.070 0.886 -3.278 1.00 0.00 C ATOM 0 H PHE A 64 50.139 -0.285 -2.388 1.00 0.00 H new ATOM 0 HA PHE A 64 50.535 -1.525 -5.001 1.00 0.00 H new ATOM 0 HB2 PHE A 64 52.060 -2.745 -2.729 1.00 0.00 H new ATOM 0 HB3 PHE A 64 52.365 -2.834 -4.453 1.00 0.00 H new ATOM 0 HD1 PHE A 64 52.479 -0.445 -1.588 1.00 0.00 H new ATOM 0 HD2 PHE A 64 54.023 -1.495 -5.416 1.00 0.00 H new ATOM 0 HE1 PHE A 64 54.189 1.305 -1.377 1.00 0.00 H new ATOM 0 HE2 PHE A 64 55.734 0.253 -5.208 1.00 0.00 H new ATOM 0 HZ PHE A 64 55.825 1.653 -3.184 1.00 0.00 H new ATOM 258 N PRO A 65 49.334 -3.665 -4.112 1.00 0.00 N ATOM 259 CA PRO A 65 48.348 -4.663 -3.684 1.00 0.00 C ATOM 260 C PRO A 65 48.772 -5.379 -2.407 1.00 0.00 C ATOM 261 O PRO A 65 49.957 -5.436 -2.079 1.00 0.00 O ATOM 262 CB PRO A 65 48.290 -5.646 -4.859 1.00 0.00 C ATOM 263 CG PRO A 65 49.574 -5.453 -5.588 1.00 0.00 C ATOM 264 CD PRO A 65 49.935 -4.005 -5.414 1.00 0.00 C ATOM 0 HA PRO A 65 47.385 -4.209 -3.451 1.00 0.00 H new ATOM 0 HB2 PRO A 65 48.185 -6.673 -4.509 1.00 0.00 H new ATOM 0 HB3 PRO A 65 47.436 -5.440 -5.504 1.00 0.00 H new ATOM 0 HG2 PRO A 65 50.353 -6.100 -5.185 1.00 0.00 H new ATOM 0 HG3 PRO A 65 49.465 -5.704 -6.643 1.00 0.00 H new ATOM 0 HD2 PRO A 65 51.015 -3.856 -5.411 1.00 0.00 H new ATOM 0 HD3 PRO A 65 49.531 -3.389 -6.218 1.00 0.00 H new ATOM 272 N ALA A 66 47.795 -5.921 -1.686 1.00 0.00 N ATOM 273 CA ALA A 66 48.065 -6.630 -0.440 1.00 0.00 C ATOM 274 C ALA A 66 49.039 -7.785 -0.657 1.00 0.00 C ATOM 275 O ALA A 66 49.766 -8.174 0.257 1.00 0.00 O ATOM 276 CB ALA A 66 46.767 -7.140 0.166 1.00 0.00 C ATOM 0 H ALA A 66 46.809 -5.883 -1.944 1.00 0.00 H new ATOM 0 HA ALA A 66 48.529 -5.928 0.253 1.00 0.00 H new ATOM 0 HB1 ALA A 66 46.982 -7.667 1.095 1.00 0.00 H new ATOM 0 HB2 ALA A 66 46.106 -6.298 0.371 1.00 0.00 H new ATOM 0 HB3 ALA A 66 46.282 -7.821 -0.533 1.00 0.00 H new ATOM 282 N THR A 67 49.049 -8.328 -1.870 1.00 0.00 N ATOM 283 CA THR A 67 49.936 -9.436 -2.202 1.00 0.00 C ATOM 284 C THR A 67 51.355 -8.941 -2.460 1.00 0.00 C ATOM 285 O THR A 67 52.303 -9.727 -2.471 1.00 0.00 O ATOM 286 CB THR A 67 49.413 -10.187 -3.428 1.00 0.00 C ATOM 287 OG1 THR A 67 48.619 -9.338 -4.240 1.00 0.00 O ATOM 288 CG2 THR A 67 48.579 -11.402 -3.074 1.00 0.00 C ATOM 0 H THR A 67 48.453 -8.019 -2.638 1.00 0.00 H new ATOM 0 HA THR A 67 49.959 -10.117 -1.351 1.00 0.00 H new ATOM 0 HB THR A 67 50.302 -10.520 -3.963 1.00 0.00 H new ATOM 0 HG1 THR A 67 48.297 -9.838 -5.019 1.00 0.00 H new ATOM 0 HG21 THR A 67 48.239 -11.889 -3.988 1.00 0.00 H new ATOM 0 HG22 THR A 67 49.182 -12.100 -2.493 1.00 0.00 H new ATOM 0 HG23 THR A 67 47.715 -11.092 -2.486 1.00 0.00 H new ATOM 296 N GLU A 68 51.497 -7.636 -2.674 1.00 0.00 N ATOM 297 CA GLU A 68 52.800 -7.046 -2.937 1.00 0.00 C ATOM 298 C GLU A 68 53.400 -6.450 -1.668 1.00 0.00 C ATOM 299 O GLU A 68 54.111 -5.446 -1.718 1.00 0.00 O ATOM 300 CB GLU A 68 52.690 -5.969 -4.017 1.00 0.00 C ATOM 301 CG GLU A 68 52.767 -6.518 -5.432 1.00 0.00 C ATOM 302 CD GLU A 68 52.686 -5.429 -6.485 1.00 0.00 C ATOM 303 OE1 GLU A 68 53.096 -4.286 -6.189 1.00 0.00 O ATOM 304 OE2 GLU A 68 52.213 -5.719 -7.604 1.00 0.00 O ATOM 0 H GLU A 68 50.725 -6.970 -2.670 1.00 0.00 H new ATOM 0 HA GLU A 68 53.460 -7.838 -3.290 1.00 0.00 H new ATOM 0 HB2 GLU A 68 51.747 -5.437 -3.893 1.00 0.00 H new ATOM 0 HB3 GLU A 68 53.488 -5.240 -3.875 1.00 0.00 H new ATOM 0 HG2 GLU A 68 53.700 -7.068 -5.554 1.00 0.00 H new ATOM 0 HG3 GLU A 68 51.955 -7.229 -5.587 1.00 0.00 H new ATOM 311 N LYS A 69 53.111 -7.075 -0.530 1.00 0.00 N ATOM 312 CA LYS A 69 53.627 -6.605 0.751 1.00 0.00 C ATOM 313 C LYS A 69 55.151 -6.525 0.730 1.00 0.00 C ATOM 314 O LYS A 69 55.752 -5.742 1.466 1.00 0.00 O ATOM 315 CB LYS A 69 53.170 -7.532 1.879 1.00 0.00 C ATOM 316 CG LYS A 69 53.368 -9.008 1.573 1.00 0.00 C ATOM 317 CD LYS A 69 53.849 -9.773 2.795 1.00 0.00 C ATOM 318 CE LYS A 69 53.925 -11.267 2.523 1.00 0.00 C ATOM 319 NZ LYS A 69 54.682 -11.988 3.584 1.00 0.00 N ATOM 0 H LYS A 69 52.523 -7.907 -0.469 1.00 0.00 H new ATOM 0 HA LYS A 69 53.232 -5.605 0.928 1.00 0.00 H new ATOM 0 HB2 LYS A 69 53.717 -7.282 2.788 1.00 0.00 H new ATOM 0 HB3 LYS A 69 52.115 -7.350 2.082 1.00 0.00 H new ATOM 0 HG2 LYS A 69 52.429 -9.436 1.221 1.00 0.00 H new ATOM 0 HG3 LYS A 69 54.092 -9.119 0.765 1.00 0.00 H new ATOM 0 HD2 LYS A 69 54.831 -9.406 3.092 1.00 0.00 H new ATOM 0 HD3 LYS A 69 53.174 -9.588 3.630 1.00 0.00 H new ATOM 0 HE2 LYS A 69 52.917 -11.675 2.456 1.00 0.00 H new ATOM 0 HE3 LYS A 69 54.403 -11.436 1.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 54.711 -13.003 3.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 55.652 -11.617 3.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 54.212 -11.848 4.501 1.00 0.00 H new ATOM 333 N GLN A 70 55.768 -7.340 -0.120 1.00 0.00 N ATOM 334 CA GLN A 70 57.222 -7.360 -0.238 1.00 0.00 C ATOM 335 C GLN A 70 57.735 -6.054 -0.837 1.00 0.00 C ATOM 336 O GLN A 70 58.728 -5.494 -0.374 1.00 0.00 O ATOM 337 CB GLN A 70 57.669 -8.545 -1.099 1.00 0.00 C ATOM 338 CG GLN A 70 58.364 -9.642 -0.308 1.00 0.00 C ATOM 339 CD GLN A 70 59.842 -9.368 -0.107 1.00 0.00 C ATOM 340 OE1 GLN A 70 60.627 -9.408 -1.054 1.00 0.00 O ATOM 341 NE2 GLN A 70 60.229 -9.088 1.132 1.00 0.00 N ATOM 0 H GLN A 70 55.285 -7.994 -0.736 1.00 0.00 H new ATOM 0 HA GLN A 70 57.643 -7.470 0.761 1.00 0.00 H new ATOM 0 HB2 GLN A 70 56.799 -8.967 -1.602 1.00 0.00 H new ATOM 0 HB3 GLN A 70 58.344 -8.185 -1.876 1.00 0.00 H new ATOM 0 HG2 GLN A 70 57.882 -9.745 0.664 1.00 0.00 H new ATOM 0 HG3 GLN A 70 58.242 -10.593 -0.827 1.00 0.00 H new ATOM 0 HE21 GLN A 70 59.544 -9.066 1.887 1.00 0.00 H new ATOM 0 HE22 GLN A 70 61.211 -8.895 1.328 1.00 0.00 H new ATOM 350 N ILE A 71 57.047 -5.577 -1.867 1.00 0.00 N ATOM 351 CA ILE A 71 57.427 -4.337 -2.531 1.00 0.00 C ATOM 352 C ILE A 71 57.101 -3.128 -1.661 1.00 0.00 C ATOM 353 O ILE A 71 57.792 -2.111 -1.709 1.00 0.00 O ATOM 354 CB ILE A 71 56.718 -4.186 -3.891 1.00 0.00 C ATOM 355 CG1 ILE A 71 56.887 -5.459 -4.722 1.00 0.00 C ATOM 356 CG2 ILE A 71 57.260 -2.978 -4.641 1.00 0.00 C ATOM 357 CD1 ILE A 71 56.133 -5.431 -6.033 1.00 0.00 C ATOM 0 H ILE A 71 56.223 -6.031 -2.261 1.00 0.00 H new ATOM 0 HA ILE A 71 58.503 -4.383 -2.697 1.00 0.00 H new ATOM 0 HB ILE A 71 55.654 -4.029 -3.715 1.00 0.00 H new ATOM 0 HG12 ILE A 71 57.947 -5.612 -4.925 1.00 0.00 H new ATOM 0 HG13 ILE A 71 56.548 -6.313 -4.136 1.00 0.00 H new ATOM 0 HG21 ILE A 71 56.749 -2.885 -5.599 1.00 0.00 H new ATOM 0 HG22 ILE A 71 57.091 -2.077 -4.051 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.329 -3.105 -4.811 1.00 0.00 H new ATOM 0 HD11 ILE A 71 56.299 -6.366 -6.568 1.00 0.00 H new ATOM 0 HD12 ILE A 71 55.068 -5.309 -5.837 1.00 0.00 H new ATOM 0 HD13 ILE A 71 56.488 -4.598 -6.639 1.00 0.00 H new ATOM 369 N PHE A 72 56.043 -3.247 -0.865 1.00 0.00 N ATOM 370 CA PHE A 72 55.625 -2.166 0.019 1.00 0.00 C ATOM 371 C PHE A 72 56.650 -1.946 1.126 1.00 0.00 C ATOM 372 O PHE A 72 56.926 -0.809 1.516 1.00 0.00 O ATOM 373 CB PHE A 72 54.255 -2.477 0.626 1.00 0.00 C ATOM 374 CG PHE A 72 53.769 -1.428 1.587 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.487 -0.145 1.148 1.00 0.00 C ATOM 376 CD2 PHE A 72 53.594 -1.728 2.928 1.00 0.00 C ATOM 377 CE1 PHE A 72 53.040 0.821 2.030 1.00 0.00 C ATOM 378 CE2 PHE A 72 53.147 -0.767 3.814 1.00 0.00 C ATOM 379 CZ PHE A 72 52.870 0.509 3.365 1.00 0.00 C ATOM 0 H PHE A 72 55.459 -4.082 -0.814 1.00 0.00 H new ATOM 0 HA PHE A 72 55.552 -1.252 -0.570 1.00 0.00 H new ATOM 0 HB2 PHE A 72 53.527 -2.586 -0.178 1.00 0.00 H new ATOM 0 HB3 PHE A 72 54.305 -3.435 1.143 1.00 0.00 H new ATOM 0 HD1 PHE A 72 53.618 0.103 0.105 1.00 0.00 H new ATOM 0 HD2 PHE A 72 53.809 -2.724 3.285 1.00 0.00 H new ATOM 0 HE1 PHE A 72 52.824 1.818 1.676 1.00 0.00 H new ATOM 0 HE2 PHE A 72 53.014 -1.014 4.857 1.00 0.00 H new ATOM 0 HZ PHE A 72 52.521 1.262 4.056 1.00 0.00 H new ATOM 389 N GLU A 73 57.218 -3.039 1.622 1.00 0.00 N ATOM 390 CA GLU A 73 58.216 -2.967 2.677 1.00 0.00 C ATOM 391 C GLU A 73 59.536 -2.479 2.110 1.00 0.00 C ATOM 392 O GLU A 73 60.265 -1.727 2.757 1.00 0.00 O ATOM 393 CB GLU A 73 58.400 -4.337 3.333 1.00 0.00 C ATOM 394 CG GLU A 73 57.193 -4.796 4.132 1.00 0.00 C ATOM 395 CD GLU A 73 56.885 -3.880 5.301 1.00 0.00 C ATOM 396 OE1 GLU A 73 57.838 -3.457 5.989 1.00 0.00 O ATOM 397 OE2 GLU A 73 55.692 -3.586 5.527 1.00 0.00 O ATOM 0 H GLU A 73 57.003 -3.986 1.309 1.00 0.00 H new ATOM 0 HA GLU A 73 57.873 -2.263 3.435 1.00 0.00 H new ATOM 0 HB2 GLU A 73 58.615 -5.075 2.560 1.00 0.00 H new ATOM 0 HB3 GLU A 73 59.269 -4.302 3.991 1.00 0.00 H new ATOM 0 HG2 GLU A 73 56.325 -4.845 3.475 1.00 0.00 H new ATOM 0 HG3 GLU A 73 57.370 -5.806 4.503 1.00 0.00 H new ATOM 404 N ASP A 74 59.832 -2.904 0.887 1.00 0.00 N ATOM 405 CA ASP A 74 61.058 -2.504 0.222 1.00 0.00 C ATOM 406 C ASP A 74 60.996 -1.032 -0.164 1.00 0.00 C ATOM 407 O ASP A 74 61.944 -0.272 0.056 1.00 0.00 O ATOM 408 CB ASP A 74 61.302 -3.364 -1.019 1.00 0.00 C ATOM 409 CG ASP A 74 62.612 -3.031 -1.706 1.00 0.00 C ATOM 410 OD1 ASP A 74 63.601 -2.752 -0.995 1.00 0.00 O ATOM 411 OD2 ASP A 74 62.649 -3.046 -2.954 1.00 0.00 O ATOM 0 H ASP A 74 59.237 -3.525 0.339 1.00 0.00 H new ATOM 0 HA ASP A 74 61.887 -2.651 0.914 1.00 0.00 H new ATOM 0 HB2 ASP A 74 61.302 -4.416 -0.734 1.00 0.00 H new ATOM 0 HB3 ASP A 74 60.481 -3.224 -1.722 1.00 0.00 H new ATOM 416 N HIS A 75 59.863 -0.632 -0.732 1.00 0.00 N ATOM 417 CA HIS A 75 59.661 0.750 -1.142 1.00 0.00 C ATOM 418 C HIS A 75 59.887 1.687 0.036 1.00 0.00 C ATOM 419 O HIS A 75 60.709 2.601 -0.029 1.00 0.00 O ATOM 420 CB HIS A 75 58.254 0.939 -1.707 1.00 0.00 C ATOM 421 CG HIS A 75 57.959 2.351 -2.099 1.00 0.00 C ATOM 422 ND1 HIS A 75 57.806 2.775 -3.402 1.00 0.00 N ATOM 423 CD2 HIS A 75 57.798 3.453 -1.325 1.00 0.00 C ATOM 424 CE1 HIS A 75 57.564 4.092 -3.378 1.00 0.00 C ATOM 425 NE2 HIS A 75 57.550 4.544 -2.141 1.00 0.00 N ATOM 0 H HIS A 75 59.071 -1.247 -0.918 1.00 0.00 H new ATOM 0 HA HIS A 75 60.383 0.989 -1.923 1.00 0.00 H new ATOM 0 HB2 HIS A 75 58.130 0.294 -2.577 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.525 0.616 -0.964 1.00 0.00 H new ATOM 0 HD1 HIS A 75 57.866 2.190 -4.235 1.00 0.00 H new ATOM 0 HD2 HIS A 75 57.854 3.476 -0.247 1.00 0.00 H new ATOM 0 HE1 HIS A 75 57.402 4.701 -4.255 1.00 0.00 H new ATOM 433 N VAL A 76 59.167 1.436 1.121 1.00 0.00 N ATOM 434 CA VAL A 76 59.306 2.239 2.328 1.00 0.00 C ATOM 435 C VAL A 76 60.750 2.195 2.810 1.00 0.00 C ATOM 436 O VAL A 76 61.293 3.185 3.308 1.00 0.00 O ATOM 437 CB VAL A 76 58.377 1.733 3.450 1.00 0.00 C ATOM 438 CG1 VAL A 76 58.515 2.592 4.699 1.00 0.00 C ATOM 439 CG2 VAL A 76 56.934 1.701 2.971 1.00 0.00 C ATOM 0 H VAL A 76 58.482 0.684 1.190 1.00 0.00 H new ATOM 0 HA VAL A 76 59.024 3.263 2.085 1.00 0.00 H new ATOM 0 HB VAL A 76 58.675 0.717 3.709 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.850 2.215 5.475 1.00 0.00 H new ATOM 0 HG12 VAL A 76 59.545 2.555 5.054 1.00 0.00 H new ATOM 0 HG13 VAL A 76 58.249 3.622 4.463 1.00 0.00 H new ATOM 0 HG21 VAL A 76 56.292 1.342 3.775 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.625 2.705 2.681 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.850 1.033 2.113 1.00 0.00 H new ATOM 449 N PHE A 77 61.374 1.035 2.629 1.00 0.00 N ATOM 450 CA PHE A 77 62.764 0.847 3.019 1.00 0.00 C ATOM 451 C PHE A 77 63.635 1.885 2.332 1.00 0.00 C ATOM 452 O PHE A 77 64.608 2.374 2.903 1.00 0.00 O ATOM 453 CB PHE A 77 63.242 -0.560 2.658 1.00 0.00 C ATOM 454 CG PHE A 77 64.326 -1.076 3.562 1.00 0.00 C ATOM 455 CD1 PHE A 77 65.576 -0.478 3.576 1.00 0.00 C ATOM 456 CD2 PHE A 77 64.094 -2.157 4.397 1.00 0.00 C ATOM 457 CE1 PHE A 77 66.575 -0.949 4.407 1.00 0.00 C ATOM 458 CE2 PHE A 77 65.090 -2.632 5.230 1.00 0.00 C ATOM 459 CZ PHE A 77 66.331 -2.027 5.235 1.00 0.00 C ATOM 0 H PHE A 77 60.937 0.212 2.214 1.00 0.00 H new ATOM 0 HA PHE A 77 62.842 0.969 4.099 1.00 0.00 H new ATOM 0 HB2 PHE A 77 62.394 -1.244 2.694 1.00 0.00 H new ATOM 0 HB3 PHE A 77 63.607 -0.559 1.631 1.00 0.00 H new ATOM 0 HD1 PHE A 77 65.772 0.365 2.930 1.00 0.00 H new ATOM 0 HD2 PHE A 77 63.125 -2.634 4.397 1.00 0.00 H new ATOM 0 HE1 PHE A 77 67.545 -0.475 4.409 1.00 0.00 H new ATOM 0 HE2 PHE A 77 64.897 -3.476 5.876 1.00 0.00 H new ATOM 0 HZ PHE A 77 67.110 -2.396 5.886 1.00 0.00 H new ATOM 469 N CYS A 78 63.264 2.230 1.103 1.00 0.00 N ATOM 470 CA CYS A 78 64.005 3.226 0.347 1.00 0.00 C ATOM 471 C CYS A 78 63.918 4.571 1.041 1.00 0.00 C ATOM 472 O CYS A 78 64.930 5.234 1.261 1.00 0.00 O ATOM 473 CB CYS A 78 63.485 3.324 -1.088 1.00 0.00 C ATOM 474 SG CYS A 78 63.638 1.791 -2.034 1.00 0.00 S ATOM 0 H CYS A 78 62.460 1.836 0.615 1.00 0.00 H new ATOM 0 HA CYS A 78 65.050 2.920 0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 78 62.436 3.620 -1.064 1.00 0.00 H new ATOM 0 HB3 CYS A 78 64.028 4.114 -1.607 1.00 0.00 H new ATOM 0 HG CYS A 78 63.041 0.827 -1.398 1.00 0.00 H new ATOM 480 N HIS A 79 62.708 4.950 1.426 1.00 0.00 N ATOM 481 CA HIS A 79 62.513 6.198 2.144 1.00 0.00 C ATOM 482 C HIS A 79 63.259 6.130 3.471 1.00 0.00 C ATOM 483 O HIS A 79 63.528 7.152 4.103 1.00 0.00 O ATOM 484 CB HIS A 79 61.029 6.453 2.401 1.00 0.00 C ATOM 485 CG HIS A 79 60.247 6.772 1.167 1.00 0.00 C ATOM 486 ND1 HIS A 79 60.247 8.003 0.550 1.00 0.00 N ATOM 487 CD2 HIS A 79 59.414 5.989 0.441 1.00 0.00 C ATOM 488 CE1 HIS A 79 59.428 7.932 -0.508 1.00 0.00 C ATOM 489 NE2 HIS A 79 58.898 6.729 -0.618 1.00 0.00 N ATOM 0 H HIS A 79 61.856 4.417 1.255 1.00 0.00 H new ATOM 0 HA HIS A 79 62.900 7.017 1.538 1.00 0.00 H new ATOM 0 HB2 HIS A 79 60.596 5.573 2.876 1.00 0.00 H new ATOM 0 HB3 HIS A 79 60.929 7.278 3.106 1.00 0.00 H new ATOM 0 HD2 HIS A 79 59.186 4.954 0.651 1.00 0.00 H new ATOM 0 HE1 HIS A 79 59.228 8.752 -1.182 1.00 0.00 H new ATOM 0 HE2 HIS A 79 58.245 6.408 -1.332 1.00 0.00 H new ATOM 497 N SER A 80 63.595 4.905 3.881 1.00 0.00 N ATOM 498 CA SER A 80 64.316 4.683 5.127 1.00 0.00 C ATOM 499 C SER A 80 65.794 5.026 4.980 1.00 0.00 C ATOM 500 O SER A 80 66.506 5.184 5.971 1.00 0.00 O ATOM 501 CB SER A 80 64.156 3.229 5.579 1.00 0.00 C ATOM 502 OG SER A 80 63.552 3.155 6.858 1.00 0.00 O ATOM 0 H SER A 80 63.377 4.053 3.364 1.00 0.00 H new ATOM 0 HA SER A 80 63.890 5.342 5.883 1.00 0.00 H new ATOM 0 HB2 SER A 80 63.549 2.685 4.855 1.00 0.00 H new ATOM 0 HB3 SER A 80 65.132 2.744 5.606 1.00 0.00 H new ATOM 0 HG SER A 80 63.460 2.216 7.122 1.00 0.00 H new ATOM 508 N LEU A 81 66.254 5.136 3.738 1.00 0.00 N ATOM 509 CA LEU A 81 67.649 5.453 3.468 1.00 0.00 C ATOM 510 C LEU A 81 67.931 6.937 3.677 1.00 0.00 C ATOM 511 O LEU A 81 68.902 7.474 3.146 1.00 0.00 O ATOM 512 CB LEU A 81 68.010 5.041 2.048 1.00 0.00 C ATOM 513 CG LEU A 81 67.722 3.579 1.743 1.00 0.00 C ATOM 514 CD1 LEU A 81 67.388 3.394 0.272 1.00 0.00 C ATOM 515 CD2 LEU A 81 68.906 2.708 2.137 1.00 0.00 C ATOM 0 H LEU A 81 65.680 5.010 2.904 1.00 0.00 H new ATOM 0 HA LEU A 81 68.267 4.895 4.171 1.00 0.00 H new ATOM 0 HB2 LEU A 81 67.457 5.665 1.346 1.00 0.00 H new ATOM 0 HB3 LEU A 81 69.069 5.236 1.881 1.00 0.00 H new ATOM 0 HG LEU A 81 66.858 3.270 2.331 1.00 0.00 H new ATOM 0 HD11 LEU A 81 67.185 2.341 0.075 1.00 0.00 H new ATOM 0 HD12 LEU A 81 66.508 3.986 0.021 1.00 0.00 H new ATOM 0 HD13 LEU A 81 68.231 3.721 -0.336 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.682 1.665 1.912 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.788 3.019 1.577 1.00 0.00 H new ATOM 0 HD23 LEU A 81 69.097 2.815 3.205 1.00 0.00 H new