USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 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 53 CYS SG : rot 124:sc= 2.48 USER MOD Set 1.2: A 56 CYS SG : rot -59:sc= 0.468! USER MOD Set 1.3: A 61 HIS :FLIP no HD1:sc= -4.45! C(o=-4.7!,f=-0.69!) USER MOD Set 1.4: A 66 CYS SG : rot 119:sc= 0.319 USER MOD Set 1.5: A 68 SER OG : rot 142:sc= 0.486 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 ASN : amide:sc= -0.238 K(o=-0.24,f=-2.7!) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 ASN : amide:sc= -0.903 K(o=-0.9,f=-2.4) USER MOD Single : A 73 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 ASN : amide:sc= -5.61! C(o=-5.6!,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 17 N PRO A 50 50.740 -4.815 5.438 1.00 0.00 N ATOM 18 CA PRO A 50 49.576 -5.668 5.762 1.00 0.00 C ATOM 19 C PRO A 50 48.757 -5.937 4.487 1.00 0.00 C ATOM 20 O PRO A 50 48.978 -5.312 3.469 1.00 0.00 O ATOM 21 CB PRO A 50 48.811 -4.854 6.813 1.00 0.00 C ATOM 22 CG PRO A 50 49.282 -3.386 6.673 1.00 0.00 C ATOM 23 CD PRO A 50 50.610 -3.420 5.911 1.00 0.00 C ATOM 0 HA PRO A 50 49.834 -6.655 6.145 1.00 0.00 H new ATOM 0 HB2 PRO A 50 47.735 -4.932 6.654 1.00 0.00 H new ATOM 0 HB3 PRO A 50 49.013 -5.231 7.816 1.00 0.00 H new ATOM 0 HG2 PRO A 50 48.543 -2.792 6.136 1.00 0.00 H new ATOM 0 HG3 PRO A 50 49.410 -2.926 7.653 1.00 0.00 H new ATOM 0 HD2 PRO A 50 50.605 -2.719 5.077 1.00 0.00 H new ATOM 0 HD3 PRO A 50 51.443 -3.142 6.556 1.00 0.00 H new ATOM 31 N GLY A 51 47.849 -6.888 4.504 1.00 0.00 N ATOM 32 CA GLY A 51 47.091 -7.190 3.247 1.00 0.00 C ATOM 33 C GLY A 51 45.570 -7.268 3.471 1.00 0.00 C ATOM 34 O GLY A 51 44.997 -6.472 4.185 1.00 0.00 O ATOM 0 H GLY A 51 47.605 -7.456 5.315 1.00 0.00 H new ATOM 0 HA2 GLY A 51 47.305 -6.421 2.505 1.00 0.00 H new ATOM 0 HA3 GLY A 51 47.442 -8.136 2.835 1.00 0.00 H new ATOM 38 N LEU A 52 44.938 -8.230 2.812 1.00 0.00 N ATOM 39 CA LEU A 52 43.445 -8.447 2.871 1.00 0.00 C ATOM 40 C LEU A 52 42.736 -7.371 3.685 1.00 0.00 C ATOM 41 O LEU A 52 42.030 -6.540 3.156 1.00 0.00 O ATOM 42 CB LEU A 52 43.134 -9.803 3.502 1.00 0.00 C ATOM 43 CG LEU A 52 41.614 -9.947 3.611 1.00 0.00 C ATOM 44 CD1 LEU A 52 41.224 -11.426 3.583 1.00 0.00 C ATOM 45 CD2 LEU A 52 41.129 -9.324 4.915 1.00 0.00 C ATOM 0 H LEU A 52 45.421 -8.899 2.212 1.00 0.00 H new ATOM 0 HA LEU A 52 43.083 -8.404 1.844 1.00 0.00 H new ATOM 0 HB2 LEU A 52 43.549 -10.608 2.895 1.00 0.00 H new ATOM 0 HB3 LEU A 52 43.594 -9.877 4.487 1.00 0.00 H new ATOM 0 HG LEU A 52 41.151 -9.436 2.767 1.00 0.00 H new ATOM 0 HD11 LEU A 52 40.141 -11.518 3.661 1.00 0.00 H new ATOM 0 HD12 LEU A 52 41.560 -11.873 2.647 1.00 0.00 H new ATOM 0 HD13 LEU A 52 41.693 -11.942 4.421 1.00 0.00 H new ATOM 0 HD21 LEU A 52 40.047 -9.429 4.988 1.00 0.00 H new ATOM 0 HD22 LEU A 52 41.600 -9.830 5.757 1.00 0.00 H new ATOM 0 HD23 LEU A 52 41.393 -8.267 4.933 1.00 0.00 H new ATOM 57 N CYS A 53 42.948 -7.421 4.959 1.00 0.00 N ATOM 58 CA CYS A 53 42.352 -6.460 5.934 1.00 0.00 C ATOM 59 C CYS A 53 41.956 -7.195 7.227 1.00 0.00 C ATOM 60 O CYS A 53 41.185 -8.133 7.191 1.00 0.00 O ATOM 61 CB CYS A 53 41.124 -5.768 5.344 1.00 0.00 C ATOM 62 SG CYS A 53 40.428 -4.629 6.557 1.00 0.00 S ATOM 0 H CYS A 53 43.542 -8.126 5.395 1.00 0.00 H new ATOM 0 HA CYS A 53 43.102 -5.702 6.160 1.00 0.00 H new ATOM 0 HB2 CYS A 53 41.399 -5.227 4.439 1.00 0.00 H new ATOM 0 HB3 CYS A 53 40.379 -6.510 5.058 1.00 0.00 H new ATOM 0 HG CYS A 53 40.358 -3.437 6.043 1.00 0.00 H new ATOM 67 N PRO A 54 42.498 -6.740 8.339 1.00 0.00 N ATOM 68 CA PRO A 54 42.221 -7.333 9.664 1.00 0.00 C ATOM 69 C PRO A 54 40.863 -6.865 10.205 1.00 0.00 C ATOM 70 O PRO A 54 40.541 -7.062 11.360 1.00 0.00 O ATOM 71 CB PRO A 54 43.362 -6.807 10.538 1.00 0.00 C ATOM 72 CG PRO A 54 43.887 -5.525 9.848 1.00 0.00 C ATOM 73 CD PRO A 54 43.434 -5.597 8.379 1.00 0.00 C ATOM 0 HA PRO A 54 42.171 -8.421 9.636 1.00 0.00 H new ATOM 0 HB2 PRO A 54 43.010 -6.589 11.546 1.00 0.00 H new ATOM 0 HB3 PRO A 54 44.154 -7.550 10.631 1.00 0.00 H new ATOM 0 HG2 PRO A 54 43.489 -4.634 10.333 1.00 0.00 H new ATOM 0 HG3 PRO A 54 44.973 -5.466 9.916 1.00 0.00 H new ATOM 0 HD2 PRO A 54 42.947 -4.673 8.068 1.00 0.00 H new ATOM 0 HD3 PRO A 54 44.280 -5.752 7.709 1.00 0.00 H new ATOM 81 N ARG A 55 40.063 -6.260 9.375 1.00 0.00 N ATOM 82 CA ARG A 55 38.724 -5.791 9.820 1.00 0.00 C ATOM 83 C ARG A 55 37.675 -6.511 8.978 1.00 0.00 C ATOM 84 O ARG A 55 36.821 -7.208 9.491 1.00 0.00 O ATOM 85 CB ARG A 55 38.612 -4.281 9.609 1.00 0.00 C ATOM 86 CG ARG A 55 38.505 -3.580 10.968 1.00 0.00 C ATOM 87 CD ARG A 55 37.208 -4.003 11.655 1.00 0.00 C ATOM 88 NE ARG A 55 37.522 -4.837 12.849 1.00 0.00 N ATOM 89 CZ ARG A 55 36.673 -5.743 13.250 1.00 0.00 C ATOM 90 NH1 ARG A 55 35.430 -5.691 12.857 1.00 0.00 N ATOM 91 NH2 ARG A 55 37.067 -6.705 14.039 1.00 0.00 N ATOM 0 H ARG A 55 40.282 -6.069 8.397 1.00 0.00 H new ATOM 0 HA ARG A 55 38.575 -6.005 10.878 1.00 0.00 H new ATOM 0 HB2 ARG A 55 39.483 -3.914 9.066 1.00 0.00 H new ATOM 0 HB3 ARG A 55 37.737 -4.052 9.000 1.00 0.00 H new ATOM 0 HG2 ARG A 55 39.361 -3.838 11.591 1.00 0.00 H new ATOM 0 HG3 ARG A 55 38.523 -2.498 10.834 1.00 0.00 H new ATOM 0 HD2 ARG A 55 36.639 -3.122 11.954 1.00 0.00 H new ATOM 0 HD3 ARG A 55 36.584 -4.565 10.961 1.00 0.00 H new ATOM 0 HE ARG A 55 38.399 -4.700 13.352 1.00 0.00 H new ATOM 0 HH11 ARG A 55 35.122 -4.942 12.236 1.00 0.00 H new ATOM 0 HH12 ARG A 55 34.766 -6.399 13.170 1.00 0.00 H new ATOM 0 HH21 ARG A 55 38.040 -6.749 14.343 1.00 0.00 H new ATOM 0 HH22 ARG A 55 36.402 -7.413 14.352 1.00 0.00 H new ATOM 105 N CYS A 56 37.752 -6.376 7.681 1.00 0.00 N ATOM 106 CA CYS A 56 36.783 -7.085 6.807 1.00 0.00 C ATOM 107 C CYS A 56 37.508 -8.269 6.160 1.00 0.00 C ATOM 108 O CYS A 56 38.365 -8.887 6.758 1.00 0.00 O ATOM 109 CB CYS A 56 36.244 -6.134 5.723 1.00 0.00 C ATOM 110 SG CYS A 56 37.547 -5.773 4.518 1.00 0.00 S ATOM 0 H CYS A 56 38.443 -5.806 7.193 1.00 0.00 H new ATOM 0 HA CYS A 56 35.935 -7.437 7.395 1.00 0.00 H new ATOM 0 HB2 CYS A 56 35.388 -6.587 5.222 1.00 0.00 H new ATOM 0 HB3 CYS A 56 35.893 -5.209 6.180 1.00 0.00 H new ATOM 0 HG CYS A 56 38.556 -5.220 5.123 1.00 0.00 H new ATOM 115 N LYS A 57 37.186 -8.575 4.942 1.00 0.00 N ATOM 116 CA LYS A 57 37.850 -9.684 4.236 1.00 0.00 C ATOM 117 C LYS A 57 37.560 -9.551 2.750 1.00 0.00 C ATOM 118 O LYS A 57 37.533 -10.521 2.019 1.00 0.00 O ATOM 119 CB LYS A 57 37.341 -11.032 4.753 1.00 0.00 C ATOM 120 CG LYS A 57 35.813 -11.007 4.843 1.00 0.00 C ATOM 121 CD LYS A 57 35.330 -12.181 5.701 1.00 0.00 C ATOM 122 CE LYS A 57 36.070 -13.457 5.293 1.00 0.00 C ATOM 123 NZ LYS A 57 35.382 -14.642 5.877 1.00 0.00 N ATOM 0 H LYS A 57 36.473 -8.089 4.397 1.00 0.00 H new ATOM 0 HA LYS A 57 38.925 -9.640 4.413 1.00 0.00 H new ATOM 0 HB2 LYS A 57 37.663 -11.833 4.087 1.00 0.00 H new ATOM 0 HB3 LYS A 57 37.769 -11.242 5.733 1.00 0.00 H new ATOM 0 HG2 LYS A 57 35.479 -10.065 5.277 1.00 0.00 H new ATOM 0 HG3 LYS A 57 35.379 -11.070 3.845 1.00 0.00 H new ATOM 0 HD2 LYS A 57 35.505 -11.969 6.756 1.00 0.00 H new ATOM 0 HD3 LYS A 57 34.256 -12.317 5.577 1.00 0.00 H new ATOM 0 HE2 LYS A 57 36.100 -13.540 4.207 1.00 0.00 H new ATOM 0 HE3 LYS A 57 37.103 -13.417 5.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 35.886 -15.508 5.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 35.375 -14.563 6.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 34.404 -14.683 5.526 1.00 0.00 H new ATOM 137 N ARG A 58 37.323 -8.353 2.299 1.00 0.00 N ATOM 138 CA ARG A 58 37.011 -8.159 0.863 1.00 0.00 C ATOM 139 C ARG A 58 37.977 -7.149 0.261 1.00 0.00 C ATOM 140 O ARG A 58 37.701 -6.557 -0.763 1.00 0.00 O ATOM 141 CB ARG A 58 35.585 -7.625 0.729 1.00 0.00 C ATOM 142 CG ARG A 58 34.801 -8.492 -0.259 1.00 0.00 C ATOM 143 CD ARG A 58 34.950 -7.927 -1.672 1.00 0.00 C ATOM 144 NE ARG A 58 33.825 -6.993 -1.953 1.00 0.00 N ATOM 145 CZ ARG A 58 33.679 -6.489 -3.148 1.00 0.00 C ATOM 146 NH1 ARG A 58 34.110 -7.145 -4.191 1.00 0.00 N ATOM 147 NH2 ARG A 58 33.101 -5.329 -3.301 1.00 0.00 N ATOM 0 H ARG A 58 37.332 -7.503 2.863 1.00 0.00 H new ATOM 0 HA ARG A 58 37.105 -9.110 0.339 1.00 0.00 H new ATOM 0 HB2 ARG A 58 35.092 -7.628 1.701 1.00 0.00 H new ATOM 0 HB3 ARG A 58 35.604 -6.591 0.385 1.00 0.00 H new ATOM 0 HG2 ARG A 58 35.167 -9.518 -0.227 1.00 0.00 H new ATOM 0 HG3 ARG A 58 33.748 -8.520 0.023 1.00 0.00 H new ATOM 0 HD2 ARG A 58 35.902 -7.406 -1.768 1.00 0.00 H new ATOM 0 HD3 ARG A 58 34.955 -8.737 -2.401 1.00 0.00 H new ATOM 0 HE ARG A 58 33.169 -6.747 -1.212 1.00 0.00 H new ATOM 0 HH11 ARG A 58 34.561 -8.052 -4.072 1.00 0.00 H new ATOM 0 HH12 ARG A 58 33.996 -6.751 -5.125 1.00 0.00 H new ATOM 0 HH21 ARG A 58 32.763 -4.816 -2.487 1.00 0.00 H new ATOM 0 HH22 ARG A 58 32.987 -4.935 -4.235 1.00 0.00 H new ATOM 161 N GLY A 59 39.104 -6.925 0.878 1.00 0.00 N ATOM 162 CA GLY A 59 40.039 -5.929 0.294 1.00 0.00 C ATOM 163 C GLY A 59 41.475 -6.265 0.665 1.00 0.00 C ATOM 164 O GLY A 59 41.889 -7.401 0.637 1.00 0.00 O ATOM 0 H GLY A 59 39.411 -7.376 1.739 1.00 0.00 H new ATOM 0 HA2 GLY A 59 39.932 -5.913 -0.791 1.00 0.00 H new ATOM 0 HA3 GLY A 59 39.788 -4.931 0.654 1.00 0.00 H new ATOM 168 N LYS A 60 42.225 -5.262 1.003 1.00 0.00 N ATOM 169 CA LYS A 60 43.649 -5.442 1.389 1.00 0.00 C ATOM 170 C LYS A 60 44.051 -4.187 2.142 1.00 0.00 C ATOM 171 O LYS A 60 44.658 -3.293 1.586 1.00 0.00 O ATOM 172 CB LYS A 60 44.505 -5.587 0.130 1.00 0.00 C ATOM 173 CG LYS A 60 45.474 -6.757 0.301 1.00 0.00 C ATOM 174 CD LYS A 60 46.087 -7.116 -1.054 1.00 0.00 C ATOM 175 CE LYS A 60 46.609 -5.849 -1.734 1.00 0.00 C ATOM 176 NZ LYS A 60 47.351 -6.223 -2.972 1.00 0.00 N ATOM 0 H LYS A 60 41.902 -4.295 1.029 1.00 0.00 H new ATOM 0 HA LYS A 60 43.788 -6.333 2.002 1.00 0.00 H new ATOM 0 HB2 LYS A 60 43.867 -5.754 -0.738 1.00 0.00 H new ATOM 0 HB3 LYS A 60 45.059 -4.666 -0.053 1.00 0.00 H new ATOM 0 HG2 LYS A 60 46.260 -6.492 1.008 1.00 0.00 H new ATOM 0 HG3 LYS A 60 44.950 -7.619 0.715 1.00 0.00 H new ATOM 0 HD2 LYS A 60 46.900 -7.829 -0.919 1.00 0.00 H new ATOM 0 HD3 LYS A 60 45.341 -7.599 -1.685 1.00 0.00 H new ATOM 0 HE2 LYS A 60 45.779 -5.186 -1.980 1.00 0.00 H new ATOM 0 HE3 LYS A 60 47.263 -5.302 -1.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 47.707 -5.363 -3.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 48.151 -6.839 -2.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 46.713 -6.728 -3.620 1.00 0.00 H new ATOM 190 N HIS A 61 43.684 -4.073 3.389 1.00 0.00 N ATOM 191 CA HIS A 61 44.032 -2.820 4.106 1.00 0.00 C ATOM 192 C HIS A 61 43.768 -2.915 5.598 1.00 0.00 C ATOM 193 O HIS A 61 43.526 -3.955 6.148 1.00 0.00 O ATOM 194 CB HIS A 61 43.181 -1.700 3.577 1.00 0.00 C ATOM 195 CG HIS A 61 41.773 -2.217 3.407 1.00 0.00 C ATOM 196 ND1 HIS A 61 40.781 -2.477 4.319 1.00 0.00 N flip ATOM 197 CD2 HIS A 61 41.244 -2.560 2.166 1.00 0.00 C flip ATOM 198 CE1 HIS A 61 39.659 -2.960 3.663 1.00 0.00 C flip ATOM 199 NE2 HIS A 61 39.984 -3.002 2.370 1.00 0.00 N flip ATOM 0 H HIS A 61 43.173 -4.772 3.928 1.00 0.00 H new ATOM 0 HA HIS A 61 45.096 -2.644 3.945 1.00 0.00 H new ATOM 0 HB2 HIS A 61 43.195 -0.855 4.265 1.00 0.00 H new ATOM 0 HB3 HIS A 61 43.572 -1.343 2.625 1.00 0.00 H new ATOM 0 HD2 HIS A 61 41.749 -2.486 1.214 1.00 0.00 H new ATOM 0 HE1 HIS A 61 38.716 -3.244 4.107 1.00 0.00 H new ATOM 0 HE2 HIS A 61 39.361 -3.326 1.630 1.00 0.00 H new ATOM 207 N TRP A 62 43.913 -1.811 6.267 1.00 0.00 N ATOM 208 CA TRP A 62 43.777 -1.803 7.738 1.00 0.00 C ATOM 209 C TRP A 62 42.525 -1.034 8.173 1.00 0.00 C ATOM 210 O TRP A 62 41.922 -0.312 7.404 1.00 0.00 O ATOM 211 CB TRP A 62 45.038 -1.146 8.318 1.00 0.00 C ATOM 212 CG TRP A 62 46.013 -0.813 7.214 1.00 0.00 C ATOM 213 CD1 TRP A 62 46.547 0.405 6.991 1.00 0.00 C ATOM 214 CD2 TRP A 62 46.542 -1.687 6.169 1.00 0.00 C ATOM 215 NE1 TRP A 62 47.386 0.335 5.889 1.00 0.00 N ATOM 216 CE2 TRP A 62 47.412 -0.934 5.344 1.00 0.00 C ATOM 217 CE3 TRP A 62 46.357 -3.046 5.863 1.00 0.00 C ATOM 218 CZ2 TRP A 62 48.070 -1.515 4.252 1.00 0.00 C ATOM 219 CZ3 TRP A 62 47.003 -3.629 4.769 1.00 0.00 C ATOM 220 CH2 TRP A 62 47.859 -2.868 3.962 1.00 0.00 C ATOM 0 H TRP A 62 44.122 -0.904 5.849 1.00 0.00 H new ATOM 0 HA TRP A 62 43.671 -2.823 8.107 1.00 0.00 H new ATOM 0 HB2 TRP A 62 44.767 -0.239 8.859 1.00 0.00 H new ATOM 0 HB3 TRP A 62 45.508 -1.817 9.037 1.00 0.00 H new ATOM 0 HD1 TRP A 62 46.353 1.292 7.576 1.00 0.00 H new ATOM 0 HE1 TRP A 62 47.919 1.125 5.525 1.00 0.00 H new ATOM 0 HE3 TRP A 62 45.707 -3.648 6.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 48.734 -0.924 3.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 46.841 -4.673 4.544 1.00 0.00 H new ATOM 0 HH2 TRP A 62 48.355 -3.324 3.118 1.00 0.00 H new ATOM 231 N ALA A 63 42.129 -1.201 9.409 1.00 0.00 N ATOM 232 CA ALA A 63 40.913 -0.502 9.919 1.00 0.00 C ATOM 233 C ALA A 63 41.044 1.007 9.705 1.00 0.00 C ATOM 234 O ALA A 63 40.219 1.621 9.057 1.00 0.00 O ATOM 235 CB ALA A 63 40.752 -0.787 11.413 1.00 0.00 C ATOM 0 H ALA A 63 42.600 -1.796 10.091 1.00 0.00 H new ATOM 0 HA ALA A 63 40.041 -0.866 9.376 1.00 0.00 H new ATOM 0 HB1 ALA A 63 39.864 -0.277 11.787 1.00 0.00 H new ATOM 0 HB2 ALA A 63 40.647 -1.861 11.569 1.00 0.00 H new ATOM 0 HB3 ALA A 63 41.630 -0.427 11.949 1.00 0.00 H new ATOM 241 N ASN A 64 42.072 1.612 10.245 1.00 0.00 N ATOM 242 CA ASN A 64 42.250 3.083 10.068 1.00 0.00 C ATOM 243 C ASN A 64 41.929 3.454 8.622 1.00 0.00 C ATOM 244 O ASN A 64 41.496 4.550 8.328 1.00 0.00 O ATOM 245 CB ASN A 64 43.696 3.467 10.384 1.00 0.00 C ATOM 246 CG ASN A 64 43.834 3.735 11.883 1.00 0.00 C ATOM 247 OD1 ASN A 64 42.869 4.062 12.545 1.00 0.00 O ATOM 248 ND2 ASN A 64 45.002 3.611 12.451 1.00 0.00 N ATOM 0 H ASN A 64 42.793 1.151 10.799 1.00 0.00 H new ATOM 0 HA ASN A 64 41.581 3.617 10.743 1.00 0.00 H new ATOM 0 HB2 ASN A 64 44.371 2.666 10.083 1.00 0.00 H new ATOM 0 HB3 ASN A 64 43.981 4.353 9.817 1.00 0.00 H new ATOM 0 HD21 ASN A 64 45.105 3.789 13.450 1.00 0.00 H new ATOM 0 HD22 ASN A 64 45.812 3.337 11.896 1.00 0.00 H new ATOM 255 N GLU A 65 42.129 2.535 7.721 1.00 0.00 N ATOM 256 CA GLU A 65 41.831 2.805 6.289 1.00 0.00 C ATOM 257 C GLU A 65 41.157 1.568 5.694 1.00 0.00 C ATOM 258 O GLU A 65 41.661 0.957 4.772 1.00 0.00 O ATOM 259 CB GLU A 65 43.137 3.092 5.546 1.00 0.00 C ATOM 260 CG GLU A 65 42.853 3.274 4.054 1.00 0.00 C ATOM 261 CD GLU A 65 43.972 4.101 3.418 1.00 0.00 C ATOM 262 OE1 GLU A 65 44.704 4.739 4.158 1.00 0.00 O ATOM 263 OE2 GLU A 65 44.078 4.083 2.203 1.00 0.00 O ATOM 0 H GLU A 65 42.489 1.601 7.917 1.00 0.00 H new ATOM 0 HA GLU A 65 41.172 3.668 6.194 1.00 0.00 H new ATOM 0 HB2 GLU A 65 43.606 3.990 5.949 1.00 0.00 H new ATOM 0 HB3 GLU A 65 43.839 2.272 5.695 1.00 0.00 H new ATOM 0 HG2 GLU A 65 42.782 2.302 3.565 1.00 0.00 H new ATOM 0 HG3 GLU A 65 41.894 3.772 3.914 1.00 0.00 H new ATOM 270 N CYS A 66 40.025 1.184 6.223 1.00 0.00 N ATOM 271 CA CYS A 66 39.332 -0.022 5.695 1.00 0.00 C ATOM 272 C CYS A 66 37.950 0.358 5.171 1.00 0.00 C ATOM 273 O CYS A 66 37.187 1.043 5.822 1.00 0.00 O ATOM 274 CB CYS A 66 39.193 -1.067 6.820 1.00 0.00 C ATOM 275 SG CYS A 66 37.864 -2.254 6.439 1.00 0.00 S ATOM 0 H CYS A 66 39.553 1.654 6.996 1.00 0.00 H new ATOM 0 HA CYS A 66 39.917 -0.443 4.877 1.00 0.00 H new ATOM 0 HB2 CYS A 66 40.136 -1.598 6.947 1.00 0.00 H new ATOM 0 HB3 CYS A 66 38.980 -0.566 7.764 1.00 0.00 H new ATOM 0 HG CYS A 66 38.362 -3.453 6.362 1.00 0.00 H new ATOM 280 N LYS A 67 37.617 -0.115 4.005 1.00 0.00 N ATOM 281 CA LYS A 67 36.279 0.175 3.433 1.00 0.00 C ATOM 282 C LYS A 67 35.743 -1.100 2.813 1.00 0.00 C ATOM 283 O LYS A 67 36.490 -1.946 2.362 1.00 0.00 O ATOM 284 CB LYS A 67 36.377 1.278 2.377 1.00 0.00 C ATOM 285 CG LYS A 67 35.217 2.261 2.556 1.00 0.00 C ATOM 286 CD LYS A 67 34.044 1.830 1.672 1.00 0.00 C ATOM 287 CE LYS A 67 33.231 3.060 1.259 1.00 0.00 C ATOM 288 NZ LYS A 67 33.493 3.371 -0.175 1.00 0.00 N ATOM 0 H LYS A 67 38.220 -0.694 3.421 1.00 0.00 H new ATOM 0 HA LYS A 67 35.606 0.522 4.217 1.00 0.00 H new ATOM 0 HB2 LYS A 67 37.329 1.801 2.470 1.00 0.00 H new ATOM 0 HB3 LYS A 67 36.348 0.843 1.378 1.00 0.00 H new ATOM 0 HG2 LYS A 67 34.908 2.289 3.601 1.00 0.00 H new ATOM 0 HG3 LYS A 67 35.536 3.269 2.290 1.00 0.00 H new ATOM 0 HD2 LYS A 67 34.414 1.312 0.787 1.00 0.00 H new ATOM 0 HD3 LYS A 67 33.409 1.126 2.211 1.00 0.00 H new ATOM 0 HE2 LYS A 67 32.168 2.875 1.414 1.00 0.00 H new ATOM 0 HE3 LYS A 67 33.500 3.913 1.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 32.941 4.206 -0.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 34.506 3.565 -0.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 33.215 2.559 -0.763 1.00 0.00 H new ATOM 302 N SER A 68 34.458 -1.272 2.822 1.00 0.00 N ATOM 303 CA SER A 68 33.899 -2.522 2.272 1.00 0.00 C ATOM 304 C SER A 68 32.377 -2.419 2.198 1.00 0.00 C ATOM 305 O SER A 68 31.665 -3.031 2.968 1.00 0.00 O ATOM 306 CB SER A 68 34.307 -3.640 3.219 1.00 0.00 C ATOM 307 OG SER A 68 35.043 -4.622 2.500 1.00 0.00 O ATOM 0 H SER A 68 33.776 -0.605 3.184 1.00 0.00 H new ATOM 0 HA SER A 68 34.271 -2.713 1.265 1.00 0.00 H new ATOM 0 HB2 SER A 68 34.912 -3.240 4.033 1.00 0.00 H new ATOM 0 HB3 SER A 68 33.423 -4.090 3.670 1.00 0.00 H new ATOM 0 HG SER A 68 35.769 -4.964 3.063 1.00 0.00 H new ATOM 313 N LYS A 69 31.874 -1.649 1.276 1.00 0.00 N ATOM 314 CA LYS A 69 30.401 -1.510 1.154 1.00 0.00 C ATOM 315 C LYS A 69 29.791 -2.874 0.832 1.00 0.00 C ATOM 316 O LYS A 69 29.756 -3.299 -0.305 1.00 0.00 O ATOM 317 CB LYS A 69 30.067 -0.517 0.038 1.00 0.00 C ATOM 318 CG LYS A 69 29.205 0.614 0.602 1.00 0.00 C ATOM 319 CD LYS A 69 28.171 1.041 -0.442 1.00 0.00 C ATOM 320 CE LYS A 69 26.880 1.467 0.259 1.00 0.00 C ATOM 321 NZ LYS A 69 26.801 2.955 0.293 1.00 0.00 N ATOM 0 H LYS A 69 32.420 -1.111 0.603 1.00 0.00 H new ATOM 0 HA LYS A 69 29.990 -1.140 2.094 1.00 0.00 H new ATOM 0 HB2 LYS A 69 30.984 -0.111 -0.389 1.00 0.00 H new ATOM 0 HB3 LYS A 69 29.538 -1.025 -0.768 1.00 0.00 H new ATOM 0 HG2 LYS A 69 28.703 0.284 1.511 1.00 0.00 H new ATOM 0 HG3 LYS A 69 29.833 1.462 0.875 1.00 0.00 H new ATOM 0 HD2 LYS A 69 28.561 1.865 -1.039 1.00 0.00 H new ATOM 0 HD3 LYS A 69 27.970 0.218 -1.127 1.00 0.00 H new ATOM 0 HE2 LYS A 69 26.017 1.058 -0.266 1.00 0.00 H new ATOM 0 HE3 LYS A 69 26.855 1.068 1.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 25.923 3.245 0.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 27.619 3.334 0.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 26.806 3.325 -0.679 1.00 0.00 H new ATOM 335 N THR A 70 29.304 -3.557 1.828 1.00 0.00 N ATOM 336 CA THR A 70 28.686 -4.890 1.595 1.00 0.00 C ATOM 337 C THR A 70 27.221 -4.803 2.032 1.00 0.00 C ATOM 338 O THR A 70 26.334 -5.312 1.376 1.00 0.00 O ATOM 339 CB THR A 70 29.467 -5.956 2.398 1.00 0.00 C ATOM 340 OG1 THR A 70 30.148 -6.810 1.491 1.00 0.00 O ATOM 341 CG2 THR A 70 28.534 -6.801 3.276 1.00 0.00 C ATOM 0 H THR A 70 29.308 -3.247 2.800 1.00 0.00 H new ATOM 0 HA THR A 70 28.726 -5.178 0.544 1.00 0.00 H new ATOM 0 HB THR A 70 30.172 -5.441 3.050 1.00 0.00 H new ATOM 0 HG1 THR A 70 30.647 -7.488 1.992 1.00 0.00 H new ATOM 0 HG21 THR A 70 29.120 -7.539 3.825 1.00 0.00 H new ATOM 0 HG22 THR A 70 28.013 -6.154 3.982 1.00 0.00 H new ATOM 0 HG23 THR A 70 27.805 -7.312 2.646 1.00 0.00 H new ATOM 349 N ASP A 71 26.967 -4.138 3.121 1.00 0.00 N ATOM 350 CA ASP A 71 25.561 -3.984 3.593 1.00 0.00 C ATOM 351 C ASP A 71 25.313 -2.517 3.963 1.00 0.00 C ATOM 352 O ASP A 71 24.945 -1.710 3.132 1.00 0.00 O ATOM 353 CB ASP A 71 25.322 -4.864 4.820 1.00 0.00 C ATOM 354 CG ASP A 71 25.068 -6.306 4.379 1.00 0.00 C ATOM 355 OD1 ASP A 71 25.267 -6.590 3.209 1.00 0.00 O ATOM 356 OD2 ASP A 71 24.679 -7.102 5.218 1.00 0.00 O ATOM 0 H ASP A 71 27.672 -3.692 3.708 1.00 0.00 H new ATOM 0 HA ASP A 71 24.879 -4.287 2.799 1.00 0.00 H new ATOM 0 HB2 ASP A 71 26.187 -4.823 5.483 1.00 0.00 H new ATOM 0 HB3 ASP A 71 24.469 -4.491 5.386 1.00 0.00 H new ATOM 361 N ASN A 72 25.516 -2.169 5.204 1.00 0.00 N ATOM 362 CA ASN A 72 25.300 -0.758 5.637 1.00 0.00 C ATOM 363 C ASN A 72 26.234 -0.450 6.809 1.00 0.00 C ATOM 364 O ASN A 72 25.806 -0.020 7.861 1.00 0.00 O ATOM 365 CB ASN A 72 23.848 -0.584 6.082 1.00 0.00 C ATOM 366 CG ASN A 72 23.551 -1.550 7.231 1.00 0.00 C ATOM 367 OD1 ASN A 72 23.466 -2.745 7.027 1.00 0.00 O ATOM 368 ND2 ASN A 72 23.389 -1.081 8.436 1.00 0.00 N ATOM 0 H ASN A 72 25.824 -2.804 5.941 1.00 0.00 H new ATOM 0 HA ASN A 72 25.510 -0.079 4.811 1.00 0.00 H new ATOM 0 HB2 ASN A 72 23.674 0.444 6.402 1.00 0.00 H new ATOM 0 HB3 ASN A 72 23.174 -0.776 5.247 1.00 0.00 H new ATOM 0 HD21 ASN A 72 23.191 -1.717 9.208 1.00 0.00 H new ATOM 0 HD22 ASN A 72 23.460 -0.078 8.607 1.00 0.00 H new ATOM 375 N GLN A 73 27.506 -0.685 6.643 1.00 0.00 N ATOM 376 CA GLN A 73 28.462 -0.424 7.754 1.00 0.00 C ATOM 377 C GLN A 73 29.885 -0.310 7.189 1.00 0.00 C ATOM 378 O GLN A 73 30.103 0.299 6.160 1.00 0.00 O ATOM 379 CB GLN A 73 28.382 -1.590 8.743 1.00 0.00 C ATOM 380 CG GLN A 73 28.582 -1.070 10.165 1.00 0.00 C ATOM 381 CD GLN A 73 28.311 -2.198 11.160 1.00 0.00 C ATOM 382 OE1 GLN A 73 29.219 -2.688 11.803 1.00 0.00 O ATOM 383 NE2 GLN A 73 27.092 -2.638 11.311 1.00 0.00 N ATOM 0 H GLN A 73 27.924 -1.046 5.786 1.00 0.00 H new ATOM 0 HA GLN A 73 28.211 0.508 8.260 1.00 0.00 H new ATOM 0 HB2 GLN A 73 27.415 -2.086 8.659 1.00 0.00 H new ATOM 0 HB3 GLN A 73 29.143 -2.334 8.506 1.00 0.00 H new ATOM 0 HG2 GLN A 73 29.599 -0.698 10.288 1.00 0.00 H new ATOM 0 HG3 GLN A 73 27.911 -0.233 10.356 1.00 0.00 H new ATOM 0 HE21 GLN A 73 26.331 -2.226 10.771 1.00 0.00 H new ATOM 0 HE22 GLN A 73 26.900 -3.394 11.969 1.00 0.00 H new ATOM 392 N GLY A 74 30.856 -0.897 7.844 1.00 0.00 N ATOM 393 CA GLY A 74 32.253 -0.830 7.334 1.00 0.00 C ATOM 394 C GLY A 74 32.717 -2.251 7.021 1.00 0.00 C ATOM 395 O GLY A 74 33.403 -2.492 6.048 1.00 0.00 O ATOM 0 H GLY A 74 30.737 -1.420 8.712 1.00 0.00 H new ATOM 0 HA2 GLY A 74 32.301 -0.209 6.440 1.00 0.00 H new ATOM 0 HA3 GLY A 74 32.907 -0.372 8.076 1.00 0.00 H new ATOM 399 N ASN A 75 32.325 -3.200 7.829 1.00 0.00 N ATOM 400 CA ASN A 75 32.718 -4.609 7.570 1.00 0.00 C ATOM 401 C ASN A 75 31.521 -5.536 7.827 1.00 0.00 C ATOM 402 O ASN A 75 31.518 -6.311 8.756 1.00 0.00 O ATOM 403 CB ASN A 75 33.842 -5.016 8.489 1.00 0.00 C ATOM 404 CG ASN A 75 33.730 -4.273 9.821 1.00 0.00 C ATOM 405 OD1 ASN A 75 34.726 -3.908 10.412 1.00 0.00 O ATOM 406 ND2 ASN A 75 32.552 -4.039 10.322 1.00 0.00 N ATOM 0 H ASN A 75 31.748 -3.056 8.658 1.00 0.00 H new ATOM 0 HA ASN A 75 33.044 -4.691 6.533 1.00 0.00 H new ATOM 0 HB2 ASN A 75 33.810 -6.092 8.661 1.00 0.00 H new ATOM 0 HB3 ASN A 75 34.802 -4.796 8.021 1.00 0.00 H new ATOM 0 HD21 ASN A 75 32.465 -3.548 11.212 1.00 0.00 H new ATOM 0 HD22 ASN A 75 31.716 -4.346 9.825 1.00 0.00 H new ATOM 413 N PRO A 76 30.552 -5.429 6.974 1.00 0.00 N ATOM 414 CA PRO A 76 29.315 -6.212 7.035 1.00 0.00 C ATOM 415 C PRO A 76 29.530 -7.472 6.225 1.00 0.00 C ATOM 416 O PRO A 76 28.602 -8.085 5.737 1.00 0.00 O ATOM 417 CB PRO A 76 28.310 -5.313 6.319 1.00 0.00 C ATOM 418 CG PRO A 76 29.148 -4.391 5.390 1.00 0.00 C ATOM 419 CD PRO A 76 30.612 -4.518 5.842 1.00 0.00 C ATOM 0 HA PRO A 76 29.000 -6.491 8.040 1.00 0.00 H new ATOM 0 HB2 PRO A 76 27.598 -5.904 5.743 1.00 0.00 H new ATOM 0 HB3 PRO A 76 27.733 -4.726 7.034 1.00 0.00 H new ATOM 0 HG2 PRO A 76 29.038 -4.690 4.348 1.00 0.00 H new ATOM 0 HG3 PRO A 76 28.809 -3.358 5.463 1.00 0.00 H new ATOM 0 HD2 PRO A 76 31.243 -4.912 5.045 1.00 0.00 H new ATOM 0 HD3 PRO A 76 31.027 -3.552 6.129 1.00 0.00 H new ATOM 427 N ILE A 77 30.763 -7.828 6.039 1.00 0.00 N ATOM 428 CA ILE A 77 31.062 -9.007 5.203 1.00 0.00 C ATOM 429 C ILE A 77 30.358 -10.246 5.782 1.00 0.00 C ATOM 430 O ILE A 77 30.624 -10.634 6.902 1.00 0.00 O ATOM 431 CB ILE A 77 32.571 -9.248 5.138 1.00 0.00 C ATOM 432 CG1 ILE A 77 33.336 -7.920 5.268 1.00 0.00 C ATOM 433 CG2 ILE A 77 32.918 -9.898 3.800 1.00 0.00 C ATOM 434 CD1 ILE A 77 32.713 -6.831 4.377 1.00 0.00 C ATOM 0 H ILE A 77 31.575 -7.352 6.431 1.00 0.00 H new ATOM 0 HA ILE A 77 30.696 -8.823 4.193 1.00 0.00 H new ATOM 0 HB ILE A 77 32.859 -9.902 5.961 1.00 0.00 H new ATOM 0 HG12 ILE A 77 33.327 -7.592 6.308 1.00 0.00 H new ATOM 0 HG13 ILE A 77 34.379 -8.069 4.989 1.00 0.00 H new ATOM 0 HG21 ILE A 77 33.993 -10.072 3.748 1.00 0.00 H new ATOM 0 HG22 ILE A 77 32.392 -10.848 3.710 1.00 0.00 H new ATOM 0 HG23 ILE A 77 32.618 -9.238 2.986 1.00 0.00 H new ATOM 0 HD11 ILE A 77 33.274 -5.904 4.490 1.00 0.00 H new ATOM 0 HD12 ILE A 77 32.745 -7.151 3.335 1.00 0.00 H new ATOM 0 HD13 ILE A 77 31.677 -6.666 4.674 1.00 0.00 H new