USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=8 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+ -153:sc= 0.823 (180deg=0.533) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 147:sc= 1.3 USER MOD Single : A 44 LYS NZ :NH3+ 144:sc= 1.35 (180deg=-0.98!) USER MOD Single : A 47 LYS NZ :NH3+ -179:sc= 1.1 (180deg=1.03) USER MOD Single : A 52 LYS NZ :NH3+ 171:sc= 0.938 (180deg=-0.216!) USER MOD Single : A 63 LYS NZ :NH3+ -164:sc= 0.145 (180deg=-0.29!) USER MOD Single : A 65 SER OG : rot 15:sc= 1.24 USER MOD Single : A 68 GLN : amide:sc= 1.87 K(o=1.9,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 1.529 -4.060 6.354 1.00 0.00 N ATOM 2 CA LYS A 32 2.803 -4.287 7.024 1.00 0.00 C ATOM 3 C LYS A 32 3.425 -3.048 7.628 1.00 0.00 C ATOM 4 O LYS A 32 4.551 -3.153 8.120 1.00 0.00 O ATOM 5 CB LYS A 32 3.775 -4.985 6.060 1.00 0.00 C ATOM 6 CG LYS A 32 3.604 -6.500 6.141 1.00 0.00 C ATOM 7 CD LYS A 32 4.109 -7.138 7.451 1.00 0.00 C ATOM 8 CE LYS A 32 5.559 -6.771 7.821 1.00 0.00 C ATOM 9 NZ LYS A 32 5.654 -5.554 8.665 1.00 0.00 N ATOM 0 HA LYS A 32 2.593 -4.933 7.877 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.593 -4.646 5.040 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.801 -4.714 6.308 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.547 -6.739 6.020 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.132 -6.957 5.304 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.451 -6.835 8.266 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.032 -8.222 7.366 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.016 -7.608 8.348 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.133 -6.618 6.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.576 -5.097 8.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.893 -4.893 8.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.560 -5.818 9.667 1.00 0.00 H new ATOM 19 N SER A 33 2.704 -1.917 7.641 1.00 0.00 N ATOM 20 CA SER A 33 3.161 -0.645 8.229 1.00 0.00 C ATOM 21 C SER A 33 4.421 -0.182 7.535 1.00 0.00 C ATOM 22 O SER A 33 5.255 0.542 8.072 1.00 0.00 O ATOM 23 CB SER A 33 3.588 -0.939 9.647 1.00 0.00 C ATOM 24 OG SER A 33 3.438 0.178 10.498 1.00 0.00 O ATOM 0 H SER A 33 1.770 -1.858 7.236 1.00 0.00 H new ATOM 0 HA SER A 33 2.366 0.096 8.149 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.999 -1.770 10.036 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.630 -1.258 9.651 1.00 0.00 H new ATOM 0 HG SER A 33 3.725 -0.060 11.404 1.00 0.00 H new ATOM 29 N CYS A 34 4.564 -0.744 6.351 1.00 0.00 N ATOM 30 CA CYS A 34 5.774 -0.814 5.587 1.00 0.00 C ATOM 31 C CYS A 34 6.045 0.482 4.809 1.00 0.00 C ATOM 32 O CYS A 34 7.003 0.566 4.044 1.00 0.00 O ATOM 33 CB CYS A 34 5.628 -1.984 4.579 1.00 0.00 C ATOM 34 SG CYS A 34 3.975 -2.051 3.827 1.00 0.00 S ATOM 0 H CYS A 34 3.781 -1.191 5.874 1.00 0.00 H new ATOM 0 HA CYS A 34 6.610 -0.966 6.270 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.377 -1.879 3.794 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.830 -2.926 5.089 1.00 0.00 H new ATOM 38 N CYS A 35 5.142 1.443 4.981 1.00 0.00 N ATOM 39 CA CYS A 35 4.931 2.599 4.119 1.00 0.00 C ATOM 40 C CYS A 35 4.502 3.864 4.861 1.00 0.00 C ATOM 41 O CYS A 35 4.479 3.914 6.086 1.00 0.00 O ATOM 42 CB CYS A 35 3.758 2.152 3.236 1.00 0.00 C ATOM 43 SG CYS A 35 4.300 1.401 1.700 1.00 0.00 S ATOM 0 H CYS A 35 4.500 1.434 5.774 1.00 0.00 H new ATOM 0 HA CYS A 35 5.855 2.862 3.604 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.143 1.440 3.787 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.127 3.012 3.013 1.00 0.00 H new ATOM 47 N SER A 36 4.065 4.842 4.058 1.00 0.00 N ATOM 48 CA SER A 36 3.381 6.059 4.478 1.00 0.00 C ATOM 49 C SER A 36 2.000 6.060 3.799 1.00 0.00 C ATOM 50 O SER A 36 0.972 6.234 4.447 1.00 0.00 O ATOM 51 CB SER A 36 4.262 7.257 4.099 1.00 0.00 C ATOM 52 OG SER A 36 5.186 7.539 5.132 1.00 0.00 O ATOM 0 H SER A 36 4.188 4.798 3.046 1.00 0.00 H new ATOM 0 HA SER A 36 3.220 6.118 5.554 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.796 7.044 3.173 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.637 8.131 3.913 1.00 0.00 H new ATOM 0 HG SER A 36 6.020 7.876 4.742 1.00 0.00 H new ATOM 57 N CYS A 37 1.972 5.749 2.494 1.00 0.00 N ATOM 58 CA CYS A 37 0.787 5.458 1.689 1.00 0.00 C ATOM 59 C CYS A 37 -0.082 4.278 2.176 1.00 0.00 C ATOM 60 O CYS A 37 -1.197 4.130 1.676 1.00 0.00 O ATOM 61 CB CYS A 37 1.159 5.254 0.195 1.00 0.00 C ATOM 62 SG CYS A 37 2.749 4.525 -0.216 1.00 0.00 S ATOM 0 H CYS A 37 2.830 5.692 1.945 1.00 0.00 H new ATOM 0 HA CYS A 37 0.166 6.345 1.811 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.386 4.631 -0.254 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.108 6.227 -0.293 1.00 0.00 H new ATOM 66 N CYS A 38 0.409 3.417 3.078 1.00 0.00 N ATOM 67 CA CYS A 38 -0.222 2.131 3.388 1.00 0.00 C ATOM 68 C CYS A 38 -0.041 1.674 4.850 1.00 0.00 C ATOM 69 O CYS A 38 1.042 1.861 5.402 1.00 0.00 O ATOM 70 CB CYS A 38 0.453 1.069 2.523 1.00 0.00 C ATOM 71 SG CYS A 38 0.424 1.327 0.749 1.00 0.00 S ATOM 0 H CYS A 38 1.258 3.596 3.614 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.289 2.254 3.205 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.494 0.988 2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.019 0.110 2.734 1.00 0.00 H new ATOM 75 N PRO A 39 -1.034 0.991 5.450 1.00 0.00 N ATOM 76 CA PRO A 39 -0.979 0.533 6.832 1.00 0.00 C ATOM 77 C PRO A 39 -0.399 -0.870 7.049 1.00 0.00 C ATOM 78 O PRO A 39 -0.167 -1.658 6.130 1.00 0.00 O ATOM 79 CB PRO A 39 -2.450 0.471 7.257 1.00 0.00 C ATOM 80 CG PRO A 39 -3.189 0.093 5.985 1.00 0.00 C ATOM 81 CD PRO A 39 -2.380 0.817 4.923 1.00 0.00 C ATOM 0 HA PRO A 39 -0.328 1.207 7.389 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -2.607 -0.268 8.043 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.793 1.429 7.647 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.200 -0.985 5.825 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -4.227 0.424 6.003 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.359 0.242 3.997 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.829 1.782 4.689 1.00 0.00 H new ATOM 86 N ALA A 40 -0.302 -1.198 8.342 1.00 0.00 N ATOM 87 CA ALA A 40 -0.073 -2.498 8.976 1.00 0.00 C ATOM 88 C ALA A 40 -0.902 -3.672 8.423 1.00 0.00 C ATOM 89 O ALA A 40 -0.598 -4.822 8.732 1.00 0.00 O ATOM 90 CB ALA A 40 -0.354 -2.280 10.460 1.00 0.00 C ATOM 0 H ALA A 40 -0.393 -0.471 9.051 1.00 0.00 H new ATOM 0 HA ALA A 40 0.950 -2.810 8.766 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.202 -3.215 11.000 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.323 -1.521 10.851 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.384 -1.949 10.590 1.00 0.00 H new ATOM 96 N GLU A 41 -1.943 -3.393 7.630 1.00 0.00 N ATOM 97 CA GLU A 41 -2.898 -4.365 7.118 1.00 0.00 C ATOM 98 C GLU A 41 -2.801 -4.514 5.587 1.00 0.00 C ATOM 99 O GLU A 41 -3.507 -5.335 5.005 1.00 0.00 O ATOM 100 CB GLU A 41 -4.280 -3.889 7.590 1.00 0.00 C ATOM 101 CG GLU A 41 -5.389 -4.942 7.439 1.00 0.00 C ATOM 102 CD GLU A 41 -6.692 -4.480 8.078 1.00 0.00 C ATOM 103 OE1 GLU A 41 -7.155 -3.388 7.685 1.00 0.00 O ATOM 104 OE2 GLU A 41 -7.188 -5.219 8.956 1.00 0.00 O ATOM 0 H GLU A 41 -2.146 -2.443 7.319 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.693 -5.366 7.498 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.213 -3.594 8.637 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -4.559 -2.999 7.026 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.555 -5.148 6.381 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.069 -5.877 7.899 1.00 0.00 H new ATOM 109 N CYS A 42 -1.952 -3.726 4.903 1.00 0.00 N ATOM 110 CA CYS A 42 -1.953 -3.650 3.440 1.00 0.00 C ATOM 111 C CYS A 42 -1.674 -4.968 2.669 1.00 0.00 C ATOM 112 O CYS A 42 -0.598 -5.148 2.096 1.00 0.00 O ATOM 113 CB CYS A 42 -1.008 -2.530 2.990 1.00 0.00 C ATOM 114 SG CYS A 42 -1.275 -2.304 1.205 1.00 0.00 S ATOM 0 H CYS A 42 -1.254 -3.131 5.349 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.986 -3.429 3.170 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.216 -1.607 3.532 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.030 -2.793 3.196 1.00 0.00 H new ATOM 118 N GLU A 43 -2.686 -5.823 2.515 1.00 0.00 N ATOM 119 CA GLU A 43 -2.757 -7.024 1.673 1.00 0.00 C ATOM 120 C GLU A 43 -1.883 -7.035 0.412 1.00 0.00 C ATOM 121 O GLU A 43 -1.387 -8.081 -0.009 1.00 0.00 O ATOM 122 CB GLU A 43 -4.193 -7.167 1.146 1.00 0.00 C ATOM 123 CG GLU A 43 -5.362 -7.073 2.131 1.00 0.00 C ATOM 124 CD GLU A 43 -6.674 -7.079 1.353 1.00 0.00 C ATOM 125 OE1 GLU A 43 -6.859 -6.121 0.567 1.00 0.00 O ATOM 126 OE2 GLU A 43 -7.424 -8.065 1.501 1.00 0.00 O ATOM 0 H GLU A 43 -3.559 -5.681 3.023 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.406 -7.820 2.329 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.342 -6.400 0.386 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.264 -8.132 0.644 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.335 -7.911 2.828 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.281 -6.162 2.724 1.00 0.00 H new ATOM 131 N LYS A 44 -1.823 -5.905 -0.290 1.00 0.00 N ATOM 132 CA LYS A 44 -1.142 -5.744 -1.552 1.00 0.00 C ATOM 133 C LYS A 44 0.366 -5.747 -1.312 1.00 0.00 C ATOM 134 O LYS A 44 1.125 -6.378 -2.042 1.00 0.00 O ATOM 135 CB LYS A 44 -1.651 -4.437 -2.146 1.00 0.00 C ATOM 136 CG LYS A 44 -3.158 -4.578 -2.401 1.00 0.00 C ATOM 137 CD LYS A 44 -4.067 -3.840 -1.394 1.00 0.00 C ATOM 138 CE LYS A 44 -5.549 -4.247 -1.503 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.203 -3.688 -2.703 1.00 0.00 N ATOM 0 H LYS A 44 -2.270 -5.045 0.028 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.340 -6.556 -2.252 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.457 -3.609 -1.464 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.128 -4.213 -3.076 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.377 -4.208 -3.403 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.415 -5.637 -2.389 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.715 -4.041 -0.382 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.979 -2.766 -1.555 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.623 -5.334 -1.526 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.081 -3.910 -0.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.886 -4.376 -3.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.699 -2.810 -2.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.484 -3.484 -3.427 1.00 0.00 H new ATOM 149 N CYS A 45 0.770 -5.071 -0.240 1.00 0.00 N ATOM 150 CA CYS A 45 2.140 -4.937 0.211 1.00 0.00 C ATOM 151 C CYS A 45 2.576 -6.117 1.077 1.00 0.00 C ATOM 152 O CYS A 45 3.727 -6.529 0.997 1.00 0.00 O ATOM 153 CB CYS A 45 2.230 -3.645 1.010 1.00 0.00 C ATOM 154 SG CYS A 45 2.640 -2.194 0.005 1.00 0.00 S ATOM 0 H CYS A 45 0.112 -4.579 0.364 1.00 0.00 H new ATOM 0 HA CYS A 45 2.805 -4.919 -0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.278 -3.471 1.512 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.984 -3.761 1.789 1.00 0.00 H new ATOM 158 N ALA A 46 1.674 -6.698 1.865 1.00 0.00 N ATOM 159 CA ALA A 46 1.917 -7.950 2.581 1.00 0.00 C ATOM 160 C ALA A 46 2.577 -9.018 1.691 1.00 0.00 C ATOM 161 O ALA A 46 3.300 -9.880 2.184 1.00 0.00 O ATOM 162 CB ALA A 46 0.597 -8.454 3.167 1.00 0.00 C ATOM 0 H ALA A 46 0.745 -6.310 2.027 1.00 0.00 H new ATOM 0 HA ALA A 46 2.624 -7.753 3.387 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.770 -9.387 3.703 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.197 -7.709 3.855 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.117 -8.625 2.361 1.00 0.00 H new ATOM 168 N LYS A 47 2.325 -8.950 0.378 1.00 0.00 N ATOM 169 CA LYS A 47 3.014 -9.722 -0.639 1.00 0.00 C ATOM 170 C LYS A 47 4.494 -9.319 -0.781 1.00 0.00 C ATOM 171 O LYS A 47 5.358 -10.129 -0.452 1.00 0.00 O ATOM 172 CB LYS A 47 2.247 -9.615 -1.959 1.00 0.00 C ATOM 173 CG LYS A 47 0.806 -10.080 -1.738 1.00 0.00 C ATOM 174 CD LYS A 47 0.007 -10.102 -3.046 1.00 0.00 C ATOM 175 CE LYS A 47 -1.432 -10.575 -2.796 1.00 0.00 C ATOM 176 NZ LYS A 47 -2.223 -9.579 -2.040 1.00 0.00 N ATOM 0 H LYS A 47 1.611 -8.333 -0.009 1.00 0.00 H new ATOM 0 HA LYS A 47 3.033 -10.768 -0.332 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.259 -8.586 -2.319 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.727 -10.226 -2.724 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.810 -11.077 -1.298 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.316 -9.418 -1.024 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.004 -9.106 -3.488 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.493 -10.763 -3.763 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.918 -10.774 -3.751 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.413 -11.516 -2.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.182 -9.947 -1.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.765 -9.394 -1.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -2.278 -8.694 -2.584 1.00 0.00 H new ATOM 186 N ASP A 48 4.797 -8.105 -1.279 1.00 0.00 N ATOM 187 CA ASP A 48 6.190 -7.667 -1.439 1.00 0.00 C ATOM 188 C ASP A 48 6.327 -6.143 -1.503 1.00 0.00 C ATOM 189 O ASP A 48 6.981 -5.568 -2.371 1.00 0.00 O ATOM 190 CB ASP A 48 6.802 -8.378 -2.644 1.00 0.00 C ATOM 191 CG ASP A 48 8.262 -8.016 -2.851 1.00 0.00 C ATOM 192 OD1 ASP A 48 8.968 -7.769 -1.847 1.00 0.00 O ATOM 193 OD2 ASP A 48 8.674 -7.822 -4.018 1.00 0.00 O ATOM 0 H ASP A 48 4.102 -7.419 -1.574 1.00 0.00 H new ATOM 0 HA ASP A 48 6.754 -7.952 -0.551 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.714 -9.456 -2.510 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.236 -8.121 -3.540 1.00 0.00 H new ATOM 197 N CYS A 49 5.660 -5.498 -0.554 1.00 0.00 N ATOM 198 CA CYS A 49 5.575 -4.042 -0.386 1.00 0.00 C ATOM 199 C CYS A 49 5.530 -3.290 -1.747 1.00 0.00 C ATOM 200 O CYS A 49 6.348 -2.423 -2.027 1.00 0.00 O ATOM 201 CB CYS A 49 6.625 -3.561 0.654 1.00 0.00 C ATOM 202 SG CYS A 49 6.573 -1.762 0.810 1.00 0.00 S ATOM 0 H CYS A 49 5.133 -5.999 0.161 1.00 0.00 H new ATOM 0 HA CYS A 49 4.614 -3.771 0.051 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.427 -4.023 1.621 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.622 -3.878 0.348 1.00 0.00 H new ATOM 206 N VAL A 50 4.542 -3.600 -2.603 1.00 0.00 N ATOM 207 CA VAL A 50 4.429 -3.191 -4.022 1.00 0.00 C ATOM 208 C VAL A 50 5.121 -1.887 -4.473 1.00 0.00 C ATOM 209 O VAL A 50 5.578 -1.789 -5.611 1.00 0.00 O ATOM 210 CB VAL A 50 2.955 -3.112 -4.496 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.940 -4.184 -4.086 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.294 -1.886 -3.907 1.00 0.00 C ATOM 0 H VAL A 50 3.753 -4.176 -2.311 1.00 0.00 H new ATOM 0 HA VAL A 50 4.986 -4.001 -4.493 1.00 0.00 H new ATOM 0 HB VAL A 50 3.121 -3.179 -5.571 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.968 -3.949 -4.518 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.272 -5.157 -4.448 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.857 -4.210 -2.999 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.258 -1.834 -4.243 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.320 -1.946 -2.819 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.826 -0.993 -4.234 1.00 0.00 H new ATOM 222 N CYS A 51 5.098 -0.856 -3.629 1.00 0.00 N ATOM 223 CA CYS A 51 5.488 0.512 -3.924 1.00 0.00 C ATOM 224 C CYS A 51 7.007 0.668 -3.896 1.00 0.00 C ATOM 225 O CYS A 51 7.518 1.599 -4.506 1.00 0.00 O ATOM 226 CB CYS A 51 4.881 1.459 -2.869 1.00 0.00 C ATOM 227 SG CYS A 51 3.264 0.954 -2.186 1.00 0.00 S ATOM 0 H CYS A 51 4.787 -0.966 -2.664 1.00 0.00 H new ATOM 0 HA CYS A 51 5.122 0.760 -4.920 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.588 1.556 -2.045 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.773 2.448 -3.315 1.00 0.00 H new ATOM 231 N LYS A 52 7.697 -0.210 -3.155 1.00 0.00 N ATOM 232 CA LYS A 52 9.102 -0.133 -2.736 1.00 0.00 C ATOM 233 C LYS A 52 10.017 0.933 -3.315 1.00 0.00 C ATOM 234 O LYS A 52 10.777 1.550 -2.566 1.00 0.00 O ATOM 235 CB LYS A 52 9.817 -1.475 -2.923 1.00 0.00 C ATOM 236 CG LYS A 52 9.634 -2.439 -1.741 1.00 0.00 C ATOM 237 CD LYS A 52 10.385 -3.763 -1.943 1.00 0.00 C ATOM 238 CE LYS A 52 9.911 -4.483 -3.216 1.00 0.00 C ATOM 239 NZ LYS A 52 10.211 -5.929 -3.169 1.00 0.00 N ATOM 0 H LYS A 52 7.252 -1.059 -2.806 1.00 0.00 H new ATOM 0 HA LYS A 52 8.955 0.166 -1.698 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.446 -1.951 -3.830 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.881 -1.293 -3.071 1.00 0.00 H new ATOM 0 HG2 LYS A 52 9.987 -1.960 -0.827 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.572 -2.644 -1.604 1.00 0.00 H new ATOM 0 HD2 LYS A 52 11.456 -3.570 -2.008 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.229 -4.408 -1.078 1.00 0.00 H new ATOM 0 HE2 LYS A 52 8.838 -4.338 -3.338 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.394 -4.039 -4.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.746 -6.406 -3.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.239 -6.072 -3.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 9.859 -6.328 -2.275 1.00 0.00 H new ATOM 249 N GLY A 53 10.052 1.055 -4.635 1.00 0.00 N ATOM 250 CA GLY A 53 10.897 2.042 -5.248 1.00 0.00 C ATOM 251 C GLY A 53 10.377 2.457 -6.619 1.00 0.00 C ATOM 252 O GLY A 53 9.960 1.620 -7.417 1.00 0.00 O ATOM 0 H GLY A 53 9.509 0.486 -5.285 1.00 0.00 H new ATOM 0 HA2 GLY A 53 10.960 2.918 -4.603 1.00 0.00 H new ATOM 0 HA3 GLY A 53 11.907 1.645 -5.347 1.00 0.00 H new ATOM 256 N GLY A 54 10.442 3.754 -6.904 1.00 0.00 N ATOM 257 CA GLY A 54 10.094 4.278 -8.216 1.00 0.00 C ATOM 258 C GLY A 54 10.582 5.709 -8.421 1.00 0.00 C ATOM 259 O GLY A 54 11.742 5.943 -8.747 1.00 0.00 O ATOM 0 H GLY A 54 10.736 4.466 -6.235 1.00 0.00 H new ATOM 0 HA2 GLY A 54 10.524 3.637 -8.986 1.00 0.00 H new ATOM 0 HA3 GLY A 54 9.012 4.245 -8.342 1.00 0.00 H new ATOM 263 N GLU A 55 9.650 6.639 -8.225 1.00 0.00 N ATOM 264 CA GLU A 55 9.703 8.063 -8.553 1.00 0.00 C ATOM 265 C GLU A 55 8.325 8.652 -8.205 1.00 0.00 C ATOM 266 O GLU A 55 8.037 8.843 -7.023 1.00 0.00 O ATOM 267 CB GLU A 55 10.074 8.183 -10.035 1.00 0.00 C ATOM 268 CG GLU A 55 10.074 9.627 -10.574 1.00 0.00 C ATOM 269 CD GLU A 55 9.227 9.767 -11.832 1.00 0.00 C ATOM 270 OE1 GLU A 55 8.106 9.215 -11.796 1.00 0.00 O ATOM 271 OE2 GLU A 55 9.714 10.404 -12.788 1.00 0.00 O ATOM 0 H GLU A 55 8.759 6.394 -7.794 1.00 0.00 H new ATOM 0 HA GLU A 55 10.453 8.620 -7.991 1.00 0.00 H new ATOM 0 HB2 GLU A 55 11.063 7.751 -10.186 1.00 0.00 H new ATOM 0 HB3 GLU A 55 9.374 7.588 -10.622 1.00 0.00 H new ATOM 0 HG2 GLU A 55 9.695 10.301 -9.805 1.00 0.00 H new ATOM 0 HG3 GLU A 55 11.098 9.933 -10.790 1.00 0.00 H new ATOM 276 N ALA A 56 7.421 8.776 -9.190 1.00 0.00 N ATOM 277 CA ALA A 56 5.999 9.083 -8.999 1.00 0.00 C ATOM 278 C ALA A 56 5.305 8.167 -7.972 1.00 0.00 C ATOM 279 O ALA A 56 4.196 8.451 -7.529 1.00 0.00 O ATOM 280 CB ALA A 56 5.283 9.017 -10.351 1.00 0.00 C ATOM 0 H ALA A 56 7.670 8.661 -10.172 1.00 0.00 H new ATOM 0 HA ALA A 56 5.938 10.090 -8.587 1.00 0.00 H new ATOM 0 HB1 ALA A 56 4.226 9.244 -10.214 1.00 0.00 H new ATOM 0 HB2 ALA A 56 5.725 9.743 -11.033 1.00 0.00 H new ATOM 0 HB3 ALA A 56 5.388 8.016 -10.770 1.00 0.00 H new ATOM 286 N ALA A 57 5.949 7.055 -7.583 1.00 0.00 N ATOM 287 CA ALA A 57 5.530 6.248 -6.441 1.00 0.00 C ATOM 288 C ALA A 57 5.247 7.098 -5.185 1.00 0.00 C ATOM 289 O ALA A 57 4.286 6.808 -4.476 1.00 0.00 O ATOM 290 CB ALA A 57 6.603 5.192 -6.158 1.00 0.00 C ATOM 0 H ALA A 57 6.777 6.695 -8.058 1.00 0.00 H new ATOM 0 HA ALA A 57 4.588 5.762 -6.695 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.299 4.584 -5.306 1.00 0.00 H new ATOM 0 HB2 ALA A 57 6.726 4.555 -7.034 1.00 0.00 H new ATOM 0 HB3 ALA A 57 7.549 5.685 -5.933 1.00 0.00 H new ATOM 296 N GLU A 58 6.082 8.119 -4.905 1.00 0.00 N ATOM 297 CA GLU A 58 5.871 9.148 -3.867 1.00 0.00 C ATOM 298 C GLU A 58 5.241 8.626 -2.568 1.00 0.00 C ATOM 299 O GLU A 58 4.319 9.207 -2.000 1.00 0.00 O ATOM 300 CB GLU A 58 5.028 10.269 -4.460 1.00 0.00 C ATOM 301 CG GLU A 58 5.777 11.058 -5.546 1.00 0.00 C ATOM 302 CD GLU A 58 4.947 12.200 -6.122 1.00 0.00 C ATOM 303 OE1 GLU A 58 4.533 13.059 -5.315 1.00 0.00 O ATOM 304 OE2 GLU A 58 4.764 12.203 -7.358 1.00 0.00 O ATOM 0 H GLU A 58 6.955 8.254 -5.415 1.00 0.00 H new ATOM 0 HA GLU A 58 6.856 9.509 -3.572 1.00 0.00 H new ATOM 0 HB2 GLU A 58 4.117 9.848 -4.885 1.00 0.00 H new ATOM 0 HB3 GLU A 58 4.724 10.950 -3.665 1.00 0.00 H new ATOM 0 HG2 GLU A 58 6.699 11.460 -5.126 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.062 10.380 -6.350 1.00 0.00 H new ATOM 309 N ALA A 59 5.793 7.517 -2.094 1.00 0.00 N ATOM 310 CA ALA A 59 5.286 6.720 -0.979 1.00 0.00 C ATOM 311 C ALA A 59 4.872 7.528 0.267 1.00 0.00 C ATOM 312 O ALA A 59 3.948 7.143 0.986 1.00 0.00 O ATOM 313 CB ALA A 59 6.315 5.644 -0.622 1.00 0.00 C ATOM 0 H ALA A 59 6.647 7.128 -2.494 1.00 0.00 H new ATOM 0 HA ALA A 59 4.357 6.266 -1.324 1.00 0.00 H new ATOM 0 HB1 ALA A 59 5.942 5.046 0.210 1.00 0.00 H new ATOM 0 HB2 ALA A 59 6.483 5.000 -1.485 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.253 6.119 -0.336 1.00 0.00 H new ATOM 319 N GLU A 60 5.554 8.649 0.513 1.00 0.00 N ATOM 320 CA GLU A 60 5.303 9.577 1.609 1.00 0.00 C ATOM 321 C GLU A 60 3.925 10.247 1.565 1.00 0.00 C ATOM 322 O GLU A 60 3.360 10.595 2.598 1.00 0.00 O ATOM 323 CB GLU A 60 6.446 10.599 1.654 1.00 0.00 C ATOM 324 CG GLU A 60 7.790 9.945 2.029 1.00 0.00 C ATOM 325 CD GLU A 60 7.853 9.500 3.488 1.00 0.00 C ATOM 326 OE1 GLU A 60 7.295 8.420 3.785 1.00 0.00 O ATOM 327 OE2 GLU A 60 8.454 10.254 4.280 1.00 0.00 O ATOM 0 H GLU A 60 6.332 8.945 -0.077 1.00 0.00 H new ATOM 0 HA GLU A 60 5.280 9.002 2.535 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.537 11.084 0.682 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.207 11.378 2.378 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.960 9.082 1.385 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.597 10.651 1.836 1.00 0.00 H new ATOM 332 N ALA A 61 3.363 10.403 0.370 1.00 0.00 N ATOM 333 CA ALA A 61 2.173 11.195 0.088 1.00 0.00 C ATOM 334 C ALA A 61 0.853 10.554 0.513 1.00 0.00 C ATOM 335 O ALA A 61 -0.133 10.646 -0.216 1.00 0.00 O ATOM 336 CB ALA A 61 2.156 11.522 -1.408 1.00 0.00 C ATOM 0 H ALA A 61 3.744 9.960 -0.466 1.00 0.00 H new ATOM 0 HA ALA A 61 2.243 12.097 0.696 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.272 12.115 -1.641 1.00 0.00 H new ATOM 0 HB2 ALA A 61 3.051 12.088 -1.667 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.133 10.596 -1.983 1.00 0.00 H new ATOM 342 N GLU A 62 0.803 9.945 1.701 1.00 0.00 N ATOM 343 CA GLU A 62 -0.422 9.562 2.402 1.00 0.00 C ATOM 344 C GLU A 62 -1.262 8.458 1.728 1.00 0.00 C ATOM 345 O GLU A 62 -2.150 7.889 2.357 1.00 0.00 O ATOM 346 CB GLU A 62 -1.292 10.812 2.663 1.00 0.00 C ATOM 347 CG GLU A 62 -0.678 12.211 2.552 1.00 0.00 C ATOM 348 CD GLU A 62 -1.747 13.291 2.582 1.00 0.00 C ATOM 349 OE1 GLU A 62 -2.519 13.313 1.595 1.00 0.00 O ATOM 350 OE2 GLU A 62 -1.789 14.054 3.567 1.00 0.00 O ATOM 0 H GLU A 62 1.646 9.697 2.218 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.084 9.117 3.338 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.133 10.772 1.971 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.702 10.717 3.668 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.023 12.368 3.372 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.108 12.287 1.626 1.00 0.00 H new ATOM 355 N LYS A 63 -1.014 8.185 0.445 1.00 0.00 N ATOM 356 CA LYS A 63 -1.824 7.361 -0.431 1.00 0.00 C ATOM 357 C LYS A 63 -1.027 7.155 -1.724 1.00 0.00 C ATOM 358 O LYS A 63 -0.374 8.092 -2.181 1.00 0.00 O ATOM 359 CB LYS A 63 -3.149 8.103 -0.711 1.00 0.00 C ATOM 360 CG LYS A 63 -2.922 9.606 -0.976 1.00 0.00 C ATOM 361 CD LYS A 63 -4.204 10.325 -1.407 1.00 0.00 C ATOM 362 CE LYS A 63 -3.947 11.827 -1.625 1.00 0.00 C ATOM 363 NZ LYS A 63 -3.898 12.599 -0.361 1.00 0.00 N ATOM 0 H LYS A 63 -0.193 8.559 -0.030 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.057 6.394 0.014 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.642 7.653 -1.573 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.820 7.982 0.140 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.531 10.076 -0.073 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.164 9.725 -1.751 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -4.583 9.880 -2.327 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.974 10.191 -0.647 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -3.005 11.954 -2.158 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.732 12.235 -2.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.995 13.613 -0.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -4.676 12.297 0.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.989 12.429 0.115 1.00 0.00 H new ATOM 373 N CYS A 64 -1.006 5.939 -2.278 1.00 0.00 N ATOM 374 CA CYS A 64 -0.250 5.646 -3.497 1.00 0.00 C ATOM 375 C CYS A 64 -1.203 5.456 -4.685 1.00 0.00 C ATOM 376 O CYS A 64 -2.289 6.028 -4.683 1.00 0.00 O ATOM 377 CB CYS A 64 0.660 4.457 -3.195 1.00 0.00 C ATOM 378 SG CYS A 64 -0.275 2.954 -2.971 1.00 0.00 S ATOM 0 H CYS A 64 -1.508 5.137 -1.897 1.00 0.00 H new ATOM 0 HA CYS A 64 0.390 6.475 -3.800 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.371 4.326 -4.011 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.241 4.662 -2.296 1.00 0.00 H new ATOM 382 N SER A 65 -0.859 4.635 -5.679 1.00 0.00 N ATOM 383 CA SER A 65 -1.787 4.251 -6.750 1.00 0.00 C ATOM 384 C SER A 65 -1.369 2.933 -7.404 1.00 0.00 C ATOM 385 O SER A 65 -1.180 2.852 -8.615 1.00 0.00 O ATOM 386 CB SER A 65 -1.932 5.381 -7.782 1.00 0.00 C ATOM 387 OG SER A 65 -2.776 6.410 -7.298 1.00 0.00 O ATOM 0 H SER A 65 0.067 4.217 -5.766 1.00 0.00 H new ATOM 0 HA SER A 65 -2.768 4.088 -6.303 1.00 0.00 H new ATOM 0 HB2 SER A 65 -0.950 5.792 -8.016 1.00 0.00 H new ATOM 0 HB3 SER A 65 -2.339 4.980 -8.710 1.00 0.00 H new ATOM 0 HG SER A 65 -2.901 6.304 -6.332 1.00 0.00 H new ATOM 392 N CYS A 66 -1.249 1.896 -6.574 1.00 0.00 N ATOM 393 CA CYS A 66 -1.129 0.508 -7.037 1.00 0.00 C ATOM 394 C CYS A 66 -2.042 -0.391 -6.224 1.00 0.00 C ATOM 395 O CYS A 66 -2.945 -1.041 -6.734 1.00 0.00 O ATOM 396 CB CYS A 66 0.319 -0.019 -7.045 1.00 0.00 C ATOM 397 SG CYS A 66 1.474 0.704 -5.842 1.00 0.00 S ATOM 0 H CYS A 66 -1.232 1.993 -5.559 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.445 0.494 -8.080 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.287 -1.096 -6.878 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.729 0.137 -8.043 1.00 0.00 H new ATOM 401 N CYS A 67 -1.780 -0.386 -4.925 1.00 0.00 N ATOM 402 CA CYS A 67 -2.478 -1.149 -3.911 1.00 0.00 C ATOM 403 C CYS A 67 -3.991 -1.117 -4.049 1.00 0.00 C ATOM 404 O CYS A 67 -4.638 -2.160 -3.954 1.00 0.00 O ATOM 405 CB CYS A 67 -2.012 -0.605 -2.568 1.00 0.00 C ATOM 406 SG CYS A 67 -0.283 -1.023 -2.479 1.00 0.00 S ATOM 0 H CYS A 67 -1.031 0.185 -4.532 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.236 -2.206 -4.018 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -2.162 0.473 -2.505 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.570 -1.053 -1.745 1.00 0.00 H new ATOM 410 N GLN A 68 -4.542 0.085 -4.182 1.00 0.00 N ATOM 411 CA GLN A 68 -5.958 0.398 -4.118 1.00 0.00 C ATOM 412 C GLN A 68 -6.892 -0.767 -4.490 1.00 0.00 C ATOM 413 O GLN A 68 -7.396 -1.470 -3.604 1.00 0.00 O ATOM 414 CB GLN A 68 -6.222 1.645 -4.977 1.00 0.00 C ATOM 415 CG GLN A 68 -6.023 2.948 -4.190 1.00 0.00 C ATOM 416 CD GLN A 68 -4.581 3.428 -4.085 1.00 0.00 C ATOM 417 OE1 GLN A 68 -3.622 2.702 -4.344 1.00 0.00 O ATOM 418 NE2 GLN A 68 -4.438 4.691 -3.725 1.00 0.00 N ATOM 0 H GLN A 68 -3.973 0.915 -4.347 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.201 0.597 -3.074 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -5.554 1.638 -5.838 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -7.241 1.608 -5.363 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -6.617 3.732 -4.660 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -6.417 2.810 -3.183 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -5.260 5.259 -3.519 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -3.506 5.098 -3.653 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 4.289 -1.092 1.557 1.00 0.00 CD HETATM 427 CD CD A 70 2.666 2.047 -0.028 1.00 0.00 CD HETATM 428 CD CD A 71 0.428 -1.011 -0.092 1.00 0.00 CD HETATM 429 CD CD A 72 1.059 0.888 -3.377 1.00 0.00 CD