USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 172 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 Single : A 32 LYS NZ :NH3+ -142:sc= 2.14 (180deg=0.209) USER MOD Single : A 33 SER OG : rot -55:sc= 0.659 USER MOD Single : A 36 SER OG : rot -94:sc= 1.04 USER MOD Single : A 44 LYS NZ :NH3+ 164:sc= 1.23 (180deg=1.15) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 154:sc= 0.745 (180deg=-2.89!) USER MOD Single : A 63 LYS NZ :NH3+ -112:sc= 1.49! (180deg=-3.14!) USER MOD Single : A 65 SER OG : rot 24:sc= 1.2 USER MOD Single : A 68 GLN : amide:sc= 0.951 K(o=0.95,f=-0.025) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 9.158 -4.962 2.315 1.00 0.00 N ATOM 2 CA LYS A 32 7.961 -4.155 2.190 1.00 0.00 C ATOM 3 C LYS A 32 7.421 -4.218 0.753 1.00 0.00 C ATOM 4 O LYS A 32 8.138 -4.578 -0.179 1.00 0.00 O ATOM 5 CB LYS A 32 8.286 -2.733 2.667 1.00 0.00 C ATOM 6 CG LYS A 32 7.079 -1.788 2.761 1.00 0.00 C ATOM 7 CD LYS A 32 6.025 -2.269 3.775 1.00 0.00 C ATOM 8 CE LYS A 32 4.815 -1.335 3.675 1.00 0.00 C ATOM 9 NZ LYS A 32 3.748 -1.642 4.648 1.00 0.00 N ATOM 0 HA LYS A 32 7.158 -4.539 2.819 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.758 -2.794 3.648 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.018 -2.296 1.988 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.423 -0.793 3.045 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.617 -1.697 1.778 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.732 -3.297 3.562 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.434 -2.257 4.785 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.147 -0.308 3.825 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.404 -1.394 2.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.820 -1.504 4.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.838 -2.630 4.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.834 -1.009 5.469 1.00 0.00 H new ATOM 19 N SER A 33 6.133 -3.910 0.594 1.00 0.00 N ATOM 20 CA SER A 33 5.357 -4.122 -0.628 1.00 0.00 C ATOM 21 C SER A 33 5.826 -3.233 -1.793 1.00 0.00 C ATOM 22 O SER A 33 6.217 -3.737 -2.845 1.00 0.00 O ATOM 23 CB SER A 33 3.869 -3.933 -0.274 1.00 0.00 C ATOM 24 OG SER A 33 3.068 -3.460 -1.325 1.00 0.00 O ATOM 0 H SER A 33 5.581 -3.490 1.342 1.00 0.00 H new ATOM 0 HA SER A 33 5.513 -5.136 -0.997 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.468 -4.887 0.069 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.795 -3.237 0.562 1.00 0.00 H new ATOM 0 HG SER A 33 3.445 -2.626 -1.674 1.00 0.00 H new ATOM 29 N CYS A 34 5.764 -1.913 -1.592 1.00 0.00 N ATOM 30 CA CYS A 34 6.013 -0.850 -2.577 1.00 0.00 C ATOM 31 C CYS A 34 5.671 0.503 -1.961 1.00 0.00 C ATOM 32 O CYS A 34 6.472 1.432 -1.965 1.00 0.00 O ATOM 33 CB CYS A 34 5.234 -1.078 -3.895 1.00 0.00 C ATOM 34 SG CYS A 34 3.561 -1.720 -3.616 1.00 0.00 S ATOM 0 H CYS A 34 5.523 -1.531 -0.677 1.00 0.00 H new ATOM 0 HA CYS A 34 7.071 -0.870 -2.839 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.171 -0.138 -4.443 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.787 -1.777 -4.523 1.00 0.00 H new ATOM 38 N CYS A 35 4.465 0.563 -1.414 1.00 0.00 N ATOM 39 CA CYS A 35 3.923 1.655 -0.632 1.00 0.00 C ATOM 40 C CYS A 35 4.239 1.496 0.865 1.00 0.00 C ATOM 41 O CYS A 35 4.815 0.496 1.291 1.00 0.00 O ATOM 42 CB CYS A 35 2.414 1.521 -0.734 1.00 0.00 C ATOM 43 SG CYS A 35 1.575 1.662 -2.319 1.00 0.00 S ATOM 0 H CYS A 35 3.799 -0.203 -1.514 1.00 0.00 H new ATOM 0 HA CYS A 35 4.335 2.596 -0.996 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.151 0.548 -0.320 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.982 2.275 -0.076 1.00 0.00 H new ATOM 47 N SER A 36 3.670 2.404 1.671 1.00 0.00 N ATOM 48 CA SER A 36 3.397 2.188 3.094 1.00 0.00 C ATOM 49 C SER A 36 1.970 1.662 3.410 1.00 0.00 C ATOM 50 O SER A 36 1.851 0.714 4.184 1.00 0.00 O ATOM 51 CB SER A 36 3.823 3.408 3.919 1.00 0.00 C ATOM 52 OG SER A 36 3.472 3.204 5.273 1.00 0.00 O ATOM 0 H SER A 36 3.382 3.326 1.343 1.00 0.00 H new ATOM 0 HA SER A 36 4.024 1.354 3.411 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.898 3.564 3.830 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.338 4.306 3.537 1.00 0.00 H new ATOM 0 HG SER A 36 2.594 3.604 5.447 1.00 0.00 H new ATOM 57 N CYS A 37 0.898 2.209 2.796 1.00 0.00 N ATOM 58 CA CYS A 37 -0.548 2.016 3.116 1.00 0.00 C ATOM 59 C CYS A 37 -1.126 0.582 3.151 1.00 0.00 C ATOM 60 O CYS A 37 -2.342 0.390 3.257 1.00 0.00 O ATOM 61 CB CYS A 37 -1.463 2.896 2.228 1.00 0.00 C ATOM 62 SG CYS A 37 -0.903 3.167 0.520 1.00 0.00 S ATOM 0 H CYS A 37 1.021 2.843 2.007 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.553 2.330 4.160 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.452 2.439 2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.576 3.867 2.710 1.00 0.00 H new ATOM 66 N CYS A 38 -0.297 -0.435 3.024 1.00 0.00 N ATOM 67 CA CYS A 38 -0.671 -1.802 2.745 1.00 0.00 C ATOM 68 C CYS A 38 0.501 -2.684 3.203 1.00 0.00 C ATOM 69 O CYS A 38 1.605 -2.165 3.392 1.00 0.00 O ATOM 70 CB CYS A 38 -1.129 -1.852 1.296 1.00 0.00 C ATOM 71 SG CYS A 38 -0.195 -0.898 0.081 1.00 0.00 S ATOM 0 H CYS A 38 0.712 -0.320 3.119 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.524 -2.204 3.292 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.122 -2.895 0.979 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.165 -1.515 1.261 1.00 0.00 H new ATOM 75 N PRO A 39 0.266 -3.963 3.534 1.00 0.00 N ATOM 76 CA PRO A 39 1.104 -4.689 4.479 1.00 0.00 C ATOM 77 C PRO A 39 2.542 -4.843 3.980 1.00 0.00 C ATOM 78 O PRO A 39 3.482 -4.326 4.584 1.00 0.00 O ATOM 79 CB PRO A 39 0.401 -6.041 4.692 1.00 0.00 C ATOM 80 CG PRO A 39 -0.521 -6.210 3.482 1.00 0.00 C ATOM 81 CD PRO A 39 -0.861 -4.773 3.102 1.00 0.00 C ATOM 0 HA PRO A 39 1.208 -4.148 5.420 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.123 -6.855 4.753 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -0.166 -6.047 5.623 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -0.024 -6.736 2.667 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.414 -6.783 3.733 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.017 -4.681 2.027 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.782 -4.449 3.587 1.00 0.00 H new ATOM 86 N ALA A 40 2.666 -5.566 2.871 1.00 0.00 N ATOM 87 CA ALA A 40 3.870 -6.137 2.272 1.00 0.00 C ATOM 88 C ALA A 40 3.467 -7.191 1.229 1.00 0.00 C ATOM 89 O ALA A 40 4.074 -7.270 0.164 1.00 0.00 O ATOM 90 CB ALA A 40 4.813 -6.716 3.315 1.00 0.00 C ATOM 0 H ALA A 40 1.842 -5.790 2.312 1.00 0.00 H new ATOM 0 HA ALA A 40 4.422 -5.337 1.778 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.693 -7.128 2.821 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.119 -5.930 4.005 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.304 -7.506 3.868 1.00 0.00 H new ATOM 96 N GLU A 41 2.366 -7.908 1.492 1.00 0.00 N ATOM 97 CA GLU A 41 1.904 -9.017 0.683 1.00 0.00 C ATOM 98 C GLU A 41 0.630 -8.666 -0.094 1.00 0.00 C ATOM 99 O GLU A 41 -0.042 -9.579 -0.574 1.00 0.00 O ATOM 100 CB GLU A 41 1.650 -10.224 1.607 1.00 0.00 C ATOM 101 CG GLU A 41 2.757 -10.464 2.652 1.00 0.00 C ATOM 102 CD GLU A 41 4.149 -10.555 2.045 1.00 0.00 C ATOM 103 OE1 GLU A 41 4.351 -11.476 1.226 1.00 0.00 O ATOM 104 OE2 GLU A 41 4.980 -9.703 2.426 1.00 0.00 O ATOM 0 H GLU A 41 1.766 -7.719 2.295 1.00 0.00 H new ATOM 0 HA GLU A 41 2.670 -9.256 -0.054 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.702 -10.077 2.125 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.543 -11.120 0.995 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.739 -9.655 3.382 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.543 -11.386 3.192 1.00 0.00 H new ATOM 109 N CYS A 42 0.220 -7.385 -0.198 1.00 0.00 N ATOM 110 CA CYS A 42 -1.024 -7.091 -0.902 1.00 0.00 C ATOM 111 C CYS A 42 -1.043 -7.506 -2.385 1.00 0.00 C ATOM 112 O CYS A 42 -0.775 -6.733 -3.311 1.00 0.00 O ATOM 113 CB CYS A 42 -1.440 -5.640 -0.766 1.00 0.00 C ATOM 114 SG CYS A 42 -0.076 -4.614 -1.226 1.00 0.00 S ATOM 0 H CYS A 42 0.713 -6.577 0.181 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.756 -7.721 -0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.300 -5.432 -1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.743 -5.428 0.259 1.00 0.00 H new ATOM 118 N GLU A 43 -1.611 -8.682 -2.584 1.00 0.00 N ATOM 119 CA GLU A 43 -2.067 -9.282 -3.838 1.00 0.00 C ATOM 120 C GLU A 43 -2.629 -8.228 -4.796 1.00 0.00 C ATOM 121 O GLU A 43 -2.516 -8.324 -6.016 1.00 0.00 O ATOM 122 CB GLU A 43 -3.225 -10.267 -3.577 1.00 0.00 C ATOM 123 CG GLU A 43 -3.144 -11.215 -2.371 1.00 0.00 C ATOM 124 CD GLU A 43 -4.512 -11.822 -2.090 1.00 0.00 C ATOM 125 OE1 GLU A 43 -5.399 -11.021 -1.708 1.00 0.00 O ATOM 126 OE2 GLU A 43 -4.668 -13.040 -2.299 1.00 0.00 O ATOM 0 H GLU A 43 -1.784 -9.307 -1.797 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.198 -9.778 -4.270 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.138 -9.680 -3.473 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.341 -10.881 -4.470 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.420 -12.006 -2.568 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.792 -10.672 -1.494 1.00 0.00 H new ATOM 131 N LYS A 44 -3.313 -7.243 -4.211 1.00 0.00 N ATOM 132 CA LYS A 44 -4.025 -6.225 -4.930 1.00 0.00 C ATOM 133 C LYS A 44 -3.020 -5.281 -5.586 1.00 0.00 C ATOM 134 O LYS A 44 -3.122 -5.011 -6.780 1.00 0.00 O ATOM 135 CB LYS A 44 -5.006 -5.525 -3.974 1.00 0.00 C ATOM 136 CG LYS A 44 -5.986 -6.458 -3.234 1.00 0.00 C ATOM 137 CD LYS A 44 -5.384 -7.058 -1.949 1.00 0.00 C ATOM 138 CE LYS A 44 -6.441 -7.637 -0.997 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.961 -8.941 -1.459 1.00 0.00 N ATOM 0 H LYS A 44 -3.379 -7.143 -3.198 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.625 -6.648 -5.735 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.431 -4.969 -3.234 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.584 -4.796 -4.543 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -6.889 -5.902 -2.982 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.285 -7.266 -3.901 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.678 -7.844 -2.219 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.818 -6.287 -1.427 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.007 -7.753 -0.004 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.267 -6.932 -0.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.454 -9.416 -0.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.625 -8.791 -2.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.171 -9.535 -1.782 1.00 0.00 H new ATOM 149 N CYS A 45 -1.986 -4.851 -4.850 1.00 0.00 N ATOM 150 CA CYS A 45 -0.931 -4.073 -5.500 1.00 0.00 C ATOM 151 C CYS A 45 -0.131 -4.968 -6.440 1.00 0.00 C ATOM 152 O CYS A 45 0.289 -4.491 -7.492 1.00 0.00 O ATOM 153 CB CYS A 45 -0.001 -3.381 -4.500 1.00 0.00 C ATOM 154 SG CYS A 45 -0.490 -1.690 -4.007 1.00 0.00 S ATOM 0 H CYS A 45 -1.861 -5.019 -3.852 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.419 -3.282 -6.070 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.063 -3.998 -3.603 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.000 -3.340 -4.930 1.00 0.00 H new ATOM 158 N ALA A 46 0.032 -6.250 -6.092 1.00 0.00 N ATOM 159 CA ALA A 46 0.797 -7.176 -6.928 1.00 0.00 C ATOM 160 C ALA A 46 0.268 -7.241 -8.372 1.00 0.00 C ATOM 161 O ALA A 46 1.029 -7.495 -9.302 1.00 0.00 O ATOM 162 CB ALA A 46 0.847 -8.560 -6.276 1.00 0.00 C ATOM 0 H ALA A 46 -0.353 -6.665 -5.244 1.00 0.00 H new ATOM 0 HA ALA A 46 1.815 -6.793 -7.000 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.419 -9.239 -6.908 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.324 -8.485 -5.299 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.167 -8.943 -6.156 1.00 0.00 H new ATOM 168 N LYS A 47 -1.033 -6.994 -8.564 1.00 0.00 N ATOM 169 CA LYS A 47 -1.619 -6.794 -9.884 1.00 0.00 C ATOM 170 C LYS A 47 -1.209 -5.461 -10.532 1.00 0.00 C ATOM 171 O LYS A 47 -0.772 -5.450 -11.682 1.00 0.00 O ATOM 172 CB LYS A 47 -3.142 -6.881 -9.788 1.00 0.00 C ATOM 173 CG LYS A 47 -3.573 -8.286 -9.357 1.00 0.00 C ATOM 174 CD LYS A 47 -5.068 -8.433 -9.624 1.00 0.00 C ATOM 175 CE LYS A 47 -5.574 -9.774 -9.078 1.00 0.00 C ATOM 176 NZ LYS A 47 -7.021 -9.945 -9.329 1.00 0.00 N ATOM 0 H LYS A 47 -1.707 -6.928 -7.802 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.233 -7.585 -10.527 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.510 -6.146 -9.072 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.588 -6.637 -10.752 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.013 -9.041 -9.909 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.359 -8.441 -8.299 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.611 -7.613 -9.155 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.261 -8.372 -10.695 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.023 -10.590 -9.545 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.380 -9.830 -8.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.333 -10.861 -8.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.547 -9.179 -8.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.202 -9.916 -10.353 1.00 0.00 H new ATOM 186 N ASP A 48 -1.449 -4.341 -9.838 1.00 0.00 N ATOM 187 CA ASP A 48 -1.556 -3.027 -10.474 1.00 0.00 C ATOM 188 C ASP A 48 -1.304 -1.837 -9.506 1.00 0.00 C ATOM 189 O ASP A 48 -1.858 -0.756 -9.698 1.00 0.00 O ATOM 190 CB ASP A 48 -2.953 -3.007 -11.133 1.00 0.00 C ATOM 191 CG ASP A 48 -3.245 -1.786 -11.985 1.00 0.00 C ATOM 192 OD1 ASP A 48 -2.305 -1.193 -12.559 1.00 0.00 O ATOM 193 OD2 ASP A 48 -4.427 -1.377 -12.041 1.00 0.00 O ATOM 0 H ASP A 48 -1.573 -4.323 -8.826 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.769 -2.887 -11.215 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.058 -3.897 -11.753 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.708 -3.073 -10.350 1.00 0.00 H new ATOM 197 N CYS A 49 -0.496 -2.020 -8.447 1.00 0.00 N ATOM 198 CA CYS A 49 -0.246 -1.015 -7.388 1.00 0.00 C ATOM 199 C CYS A 49 -1.501 -0.199 -7.014 1.00 0.00 C ATOM 200 O CYS A 49 -1.460 1.021 -6.883 1.00 0.00 O ATOM 201 CB CYS A 49 1.067 -0.242 -7.664 1.00 0.00 C ATOM 202 SG CYS A 49 1.723 0.753 -6.266 1.00 0.00 S ATOM 0 H CYS A 49 0.015 -2.890 -8.296 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.051 -1.522 -6.443 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.831 -0.959 -7.964 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.903 0.423 -8.512 1.00 0.00 H new ATOM 206 N VAL A 50 -2.612 -0.920 -6.784 1.00 0.00 N ATOM 207 CA VAL A 50 -4.034 -0.541 -6.640 1.00 0.00 C ATOM 208 C VAL A 50 -4.386 0.825 -6.066 1.00 0.00 C ATOM 209 O VAL A 50 -5.492 1.323 -6.271 1.00 0.00 O ATOM 210 CB VAL A 50 -4.804 -1.630 -5.850 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.125 -2.748 -6.843 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.091 -2.067 -4.587 1.00 0.00 C ATOM 0 H VAL A 50 -2.521 -1.931 -6.679 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.343 -0.459 -7.682 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.739 -1.239 -5.449 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -5.670 -3.543 -6.333 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.737 -2.351 -7.653 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.198 -3.149 -7.252 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.682 -2.830 -4.081 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.114 -2.476 -4.844 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.963 -1.210 -3.926 1.00 0.00 H new ATOM 222 N CYS A 51 -3.470 1.412 -5.321 1.00 0.00 N ATOM 223 CA CYS A 51 -3.637 2.715 -4.693 1.00 0.00 C ATOM 224 C CYS A 51 -3.391 3.848 -5.694 1.00 0.00 C ATOM 225 O CYS A 51 -3.926 4.935 -5.513 1.00 0.00 O ATOM 226 CB CYS A 51 -2.690 2.813 -3.492 1.00 0.00 C ATOM 227 SG CYS A 51 -2.360 1.183 -2.764 1.00 0.00 S ATOM 0 H CYS A 51 -2.563 0.987 -5.128 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.665 2.820 -4.346 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.751 3.269 -3.805 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -3.126 3.467 -2.737 1.00 0.00 H new ATOM 231 N LYS A 52 -2.521 3.610 -6.682 1.00 0.00 N ATOM 232 CA LYS A 52 -1.989 4.485 -7.746 1.00 0.00 C ATOM 233 C LYS A 52 -1.979 6.025 -7.585 1.00 0.00 C ATOM 234 O LYS A 52 -1.804 6.741 -8.569 1.00 0.00 O ATOM 235 CB LYS A 52 -2.512 4.024 -9.120 1.00 0.00 C ATOM 236 CG LYS A 52 -2.021 2.602 -9.427 1.00 0.00 C ATOM 237 CD LYS A 52 -2.178 2.205 -10.899 1.00 0.00 C ATOM 238 CE LYS A 52 -3.594 1.694 -11.175 1.00 0.00 C ATOM 239 NZ LYS A 52 -3.661 1.017 -12.482 1.00 0.00 N ATOM 0 H LYS A 52 -2.118 2.677 -6.769 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.916 4.326 -7.642 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.602 4.050 -9.129 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -2.170 4.709 -9.896 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.971 2.521 -9.147 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.572 1.894 -8.807 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.965 3.063 -11.537 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.452 1.432 -11.152 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -3.896 1.004 -10.387 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.296 2.527 -11.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.436 0.323 -12.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.833 1.720 -13.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.761 0.529 -12.667 1.00 0.00 H new ATOM 249 N GLY A 53 -2.045 6.541 -6.359 1.00 0.00 N ATOM 250 CA GLY A 53 -1.794 7.934 -5.999 1.00 0.00 C ATOM 251 C GLY A 53 -0.498 8.059 -5.197 1.00 0.00 C ATOM 252 O GLY A 53 0.374 8.863 -5.513 1.00 0.00 O ATOM 0 H GLY A 53 -2.287 5.969 -5.550 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -1.729 8.542 -6.901 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -2.629 8.320 -5.414 1.00 0.00 H new ATOM 256 N GLY A 54 -0.385 7.291 -4.110 1.00 0.00 N ATOM 257 CA GLY A 54 0.763 7.256 -3.207 1.00 0.00 C ATOM 258 C GLY A 54 0.684 8.418 -2.221 1.00 0.00 C ATOM 259 O GLY A 54 0.615 8.230 -1.008 1.00 0.00 O ATOM 0 H GLY A 54 -1.125 6.649 -3.825 1.00 0.00 H new ATOM 0 HA2 GLY A 54 0.783 6.310 -2.666 1.00 0.00 H new ATOM 0 HA3 GLY A 54 1.689 7.316 -3.779 1.00 0.00 H new ATOM 263 N GLU A 55 0.612 9.621 -2.785 1.00 0.00 N ATOM 264 CA GLU A 55 0.389 10.867 -2.061 1.00 0.00 C ATOM 265 C GLU A 55 -1.039 10.871 -1.503 1.00 0.00 C ATOM 266 O GLU A 55 -1.260 10.724 -0.300 1.00 0.00 O ATOM 267 CB GLU A 55 0.648 12.059 -2.997 1.00 0.00 C ATOM 268 CG GLU A 55 2.100 12.103 -3.497 1.00 0.00 C ATOM 269 CD GLU A 55 2.374 13.326 -4.366 1.00 0.00 C ATOM 270 OE1 GLU A 55 1.552 13.568 -5.277 1.00 0.00 O ATOM 271 OE2 GLU A 55 3.392 13.996 -4.097 1.00 0.00 O ATOM 0 H GLU A 55 0.711 9.758 -3.791 1.00 0.00 H new ATOM 0 HA GLU A 55 1.079 10.954 -1.222 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -0.026 12.001 -3.851 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.418 12.987 -2.473 1.00 0.00 H new ATOM 0 HG2 GLU A 55 2.777 12.108 -2.642 1.00 0.00 H new ATOM 0 HG3 GLU A 55 2.313 11.199 -4.067 1.00 0.00 H new ATOM 276 N ALA A 56 -2.036 10.926 -2.393 1.00 0.00 N ATOM 277 CA ALA A 56 -3.452 10.833 -2.041 1.00 0.00 C ATOM 278 C ALA A 56 -3.886 9.390 -1.705 1.00 0.00 C ATOM 279 O ALA A 56 -4.936 8.933 -2.147 1.00 0.00 O ATOM 280 CB ALA A 56 -4.275 11.430 -3.187 1.00 0.00 C ATOM 0 H ALA A 56 -1.876 11.038 -3.394 1.00 0.00 H new ATOM 0 HA ALA A 56 -3.630 11.402 -1.129 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -5.336 11.370 -2.943 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.994 12.473 -3.331 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -4.081 10.872 -4.103 1.00 0.00 H new ATOM 286 N ALA A 57 -3.077 8.679 -0.913 1.00 0.00 N ATOM 287 CA ALA A 57 -3.345 7.321 -0.437 1.00 0.00 C ATOM 288 C ALA A 57 -3.031 7.126 1.058 1.00 0.00 C ATOM 289 O ALA A 57 -3.165 6.012 1.562 1.00 0.00 O ATOM 290 CB ALA A 57 -2.554 6.334 -1.301 1.00 0.00 C ATOM 0 H ALA A 57 -2.188 9.047 -0.575 1.00 0.00 H new ATOM 0 HA ALA A 57 -4.415 7.135 -0.534 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -2.744 5.317 -0.958 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -2.866 6.430 -2.341 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -1.489 6.552 -1.220 1.00 0.00 H new ATOM 296 N GLU A 58 -2.610 8.185 1.769 1.00 0.00 N ATOM 297 CA GLU A 58 -2.352 8.158 3.212 1.00 0.00 C ATOM 298 C GLU A 58 -1.340 7.072 3.613 1.00 0.00 C ATOM 299 O GLU A 58 -1.415 6.467 4.685 1.00 0.00 O ATOM 300 CB GLU A 58 -3.701 8.015 3.923 1.00 0.00 C ATOM 301 CG GLU A 58 -3.716 8.632 5.332 1.00 0.00 C ATOM 302 CD GLU A 58 -4.831 8.042 6.176 1.00 0.00 C ATOM 303 OE1 GLU A 58 -5.905 7.715 5.625 1.00 0.00 O ATOM 304 OE2 GLU A 58 -4.552 7.677 7.337 1.00 0.00 O ATOM 0 H GLU A 58 -2.438 9.097 1.347 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.877 9.089 3.521 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.474 8.489 3.318 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.956 6.958 3.994 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -2.756 8.458 5.819 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.844 9.712 5.258 1.00 0.00 H new ATOM 309 N ALA A 59 -0.368 6.853 2.723 1.00 0.00 N ATOM 310 CA ALA A 59 0.682 5.847 2.815 1.00 0.00 C ATOM 311 C ALA A 59 1.183 5.636 4.249 1.00 0.00 C ATOM 312 O ALA A 59 1.149 4.526 4.785 1.00 0.00 O ATOM 313 CB ALA A 59 1.800 6.237 1.843 1.00 0.00 C ATOM 0 H ALA A 59 -0.293 7.408 1.871 1.00 0.00 H new ATOM 0 HA ALA A 59 0.278 4.876 2.529 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.600 5.498 1.893 1.00 0.00 H new ATOM 0 HB2 ALA A 59 1.403 6.274 0.828 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.193 7.216 2.115 1.00 0.00 H new ATOM 319 N GLU A 60 1.610 6.723 4.884 1.00 0.00 N ATOM 320 CA GLU A 60 2.342 6.683 6.141 1.00 0.00 C ATOM 321 C GLU A 60 1.490 6.265 7.351 1.00 0.00 C ATOM 322 O GLU A 60 2.029 6.006 8.422 1.00 0.00 O ATOM 323 CB GLU A 60 3.020 8.039 6.346 1.00 0.00 C ATOM 324 CG GLU A 60 3.875 8.469 5.133 1.00 0.00 C ATOM 325 CD GLU A 60 4.799 7.374 4.605 1.00 0.00 C ATOM 326 OE1 GLU A 60 5.925 7.278 5.137 1.00 0.00 O ATOM 327 OE2 GLU A 60 4.361 6.659 3.675 1.00 0.00 O ATOM 0 H GLU A 60 1.454 7.668 4.534 1.00 0.00 H new ATOM 0 HA GLU A 60 3.094 5.897 6.071 1.00 0.00 H new ATOM 0 HB2 GLU A 60 2.259 8.796 6.535 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.652 7.994 7.233 1.00 0.00 H new ATOM 0 HG2 GLU A 60 3.212 8.789 4.329 1.00 0.00 H new ATOM 0 HG3 GLU A 60 4.476 9.334 5.414 1.00 0.00 H new ATOM 332 N ALA A 61 0.167 6.167 7.180 1.00 0.00 N ATOM 333 CA ALA A 61 -0.735 5.601 8.185 1.00 0.00 C ATOM 334 C ALA A 61 -0.930 4.082 8.043 1.00 0.00 C ATOM 335 O ALA A 61 -1.713 3.487 8.780 1.00 0.00 O ATOM 336 CB ALA A 61 -2.075 6.326 8.096 1.00 0.00 C ATOM 0 H ALA A 61 -0.309 6.481 6.334 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.280 5.748 9.164 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -2.760 5.917 8.838 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.927 7.389 8.286 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -2.496 6.191 7.100 1.00 0.00 H new ATOM 342 N GLU A 62 -0.247 3.458 7.080 1.00 0.00 N ATOM 343 CA GLU A 62 -0.075 2.013 6.957 1.00 0.00 C ATOM 344 C GLU A 62 -1.338 1.248 6.551 1.00 0.00 C ATOM 345 O GLU A 62 -1.353 0.018 6.552 1.00 0.00 O ATOM 346 CB GLU A 62 0.570 1.431 8.222 1.00 0.00 C ATOM 347 CG GLU A 62 1.747 2.285 8.715 1.00 0.00 C ATOM 348 CD GLU A 62 2.611 1.526 9.714 1.00 0.00 C ATOM 349 OE1 GLU A 62 3.337 0.618 9.253 1.00 0.00 O ATOM 350 OE2 GLU A 62 2.511 1.849 10.917 1.00 0.00 O ATOM 0 H GLU A 62 0.221 3.971 6.333 1.00 0.00 H new ATOM 0 HA GLU A 62 0.606 1.869 6.118 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.180 1.358 9.010 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.918 0.418 8.018 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.356 2.591 7.865 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.367 3.195 9.179 1.00 0.00 H new ATOM 355 N LYS A 63 -2.388 1.977 6.175 1.00 0.00 N ATOM 356 CA LYS A 63 -3.678 1.439 5.829 1.00 0.00 C ATOM 357 C LYS A 63 -4.319 2.358 4.772 1.00 0.00 C ATOM 358 O LYS A 63 -4.544 3.545 5.026 1.00 0.00 O ATOM 359 CB LYS A 63 -4.462 1.290 7.146 1.00 0.00 C ATOM 360 CG LYS A 63 -4.721 2.624 7.867 1.00 0.00 C ATOM 361 CD LYS A 63 -6.124 3.093 7.475 1.00 0.00 C ATOM 362 CE LYS A 63 -6.376 4.589 7.677 1.00 0.00 C ATOM 363 NZ LYS A 63 -5.578 5.386 6.728 1.00 0.00 N ATOM 0 H LYS A 63 -2.349 2.994 6.104 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.645 0.452 5.367 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -5.417 0.809 6.937 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.911 0.628 7.813 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -4.647 2.497 8.947 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.975 3.366 7.581 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -6.295 2.848 6.427 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -6.856 2.533 8.057 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -7.435 4.806 7.540 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -6.122 4.871 8.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -4.849 5.916 7.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -5.122 4.753 6.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -6.199 6.052 6.226 1.00 0.00 H new ATOM 373 N CYS A 64 -4.582 1.819 3.580 1.00 0.00 N ATOM 374 CA CYS A 64 -5.534 2.372 2.608 1.00 0.00 C ATOM 375 C CYS A 64 -6.933 1.802 2.875 1.00 0.00 C ATOM 376 O CYS A 64 -7.568 2.116 3.877 1.00 0.00 O ATOM 377 CB CYS A 64 -5.062 2.191 1.142 1.00 0.00 C ATOM 378 SG CYS A 64 -4.211 0.634 0.852 1.00 0.00 S ATOM 0 H CYS A 64 -4.129 0.965 3.254 1.00 0.00 H new ATOM 0 HA CYS A 64 -5.585 3.452 2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.926 2.253 0.480 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -4.398 3.014 0.878 1.00 0.00 H new ATOM 382 N SER A 65 -7.417 0.942 1.985 1.00 0.00 N ATOM 383 CA SER A 65 -8.792 0.444 1.909 1.00 0.00 C ATOM 384 C SER A 65 -8.937 -0.574 0.770 1.00 0.00 C ATOM 385 O SER A 65 -9.615 -1.583 0.935 1.00 0.00 O ATOM 386 CB SER A 65 -9.784 1.600 1.706 1.00 0.00 C ATOM 387 OG SER A 65 -10.071 2.247 2.929 1.00 0.00 O ATOM 0 H SER A 65 -6.827 0.548 1.252 1.00 0.00 H new ATOM 0 HA SER A 65 -9.021 -0.049 2.854 1.00 0.00 H new ATOM 0 HB2 SER A 65 -9.369 2.319 1.000 1.00 0.00 H new ATOM 0 HB3 SER A 65 -10.706 1.219 1.268 1.00 0.00 H new ATOM 0 HG SER A 65 -9.333 2.102 3.557 1.00 0.00 H new ATOM 392 N CYS A 66 -8.282 -0.333 -0.378 1.00 0.00 N ATOM 393 CA CYS A 66 -8.337 -1.260 -1.518 1.00 0.00 C ATOM 394 C CYS A 66 -7.641 -2.567 -1.192 1.00 0.00 C ATOM 395 O CYS A 66 -8.131 -3.653 -1.487 1.00 0.00 O ATOM 396 CB CYS A 66 -7.752 -0.668 -2.813 1.00 0.00 C ATOM 397 SG CYS A 66 -6.330 0.450 -2.633 1.00 0.00 S ATOM 0 H CYS A 66 -7.709 0.495 -0.540 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.396 -1.445 -1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.456 -1.493 -3.460 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -8.546 -0.128 -3.329 1.00 0.00 H new ATOM 401 N CYS A 67 -6.456 -2.441 -0.606 1.00 0.00 N ATOM 402 CA CYS A 67 -5.669 -3.602 -0.268 1.00 0.00 C ATOM 403 C CYS A 67 -6.201 -4.316 0.970 1.00 0.00 C ATOM 404 O CYS A 67 -6.279 -5.539 1.018 1.00 0.00 O ATOM 405 CB CYS A 67 -4.229 -3.178 -0.082 1.00 0.00 C ATOM 406 SG CYS A 67 -3.573 -2.492 -1.584 1.00 0.00 S ATOM 0 H CYS A 67 -6.028 -1.548 -0.360 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.736 -4.321 -1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.163 -2.441 0.719 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.629 -4.035 0.224 1.00 0.00 H new ATOM 410 N GLN A 68 -6.536 -3.528 1.986 1.00 0.00 N ATOM 411 CA GLN A 68 -7.139 -4.002 3.228 1.00 0.00 C ATOM 412 C GLN A 68 -8.187 -5.099 2.972 1.00 0.00 C ATOM 413 O GLN A 68 -8.675 -5.732 3.908 1.00 0.00 O ATOM 414 CB GLN A 68 -7.767 -2.827 3.994 1.00 0.00 C ATOM 415 CG GLN A 68 -6.755 -1.798 4.525 1.00 0.00 C ATOM 416 CD GLN A 68 -7.268 -1.128 5.800 1.00 0.00 C ATOM 417 OE1 GLN A 68 -7.240 -1.729 6.865 1.00 0.00 O ATOM 418 NE2 GLN A 68 -7.745 0.108 5.750 1.00 0.00 N ATOM 0 H GLN A 68 -6.393 -2.518 1.969 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.348 -4.442 3.835 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -8.473 -2.318 3.338 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -8.339 -3.222 4.834 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.803 -2.290 4.727 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -6.567 -1.041 3.763 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -7.769 0.610 4.862 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -8.088 0.557 6.599 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 1.573 -0.246 -3.974 1.00 0.00 CD HETATM 427 CD CD A 70 -0.534 1.277 -1.083 1.00 0.00 CD HETATM 428 CD CD A 71 -1.067 -2.380 -1.689 1.00 0.00 CD HETATM 429 CD CD A 72 -4.133 -0.061 -1.538 1.00 0.00 CD