USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 289 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 7 SER OG : rot -94:sc= 0.367 USER MOD Set 1.2: A 32 ASN : amide:sc= -0.408 X(o=-0.041,f=0.32) USER MOD Single : A 5 SER OG : rot 113:sc= 1.72 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0647) USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= 0.277 (180deg=-0.00913) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 177:sc= 0.13 (180deg=0.128) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl -159:sc= 0 (180deg=-0.29) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 -11.108 4.700 2.938 1.00 0.00 N ATOM 23 CA PHE A 2 -10.200 3.847 3.767 1.00 0.00 C ATOM 24 C PHE A 2 -8.816 3.751 3.114 1.00 0.00 C ATOM 25 O PHE A 2 -8.586 4.300 2.056 1.00 0.00 O ATOM 26 CB PHE A 2 -10.877 2.474 3.823 1.00 0.00 C ATOM 27 CG PHE A 2 -11.138 2.112 5.265 1.00 0.00 C ATOM 28 CD1 PHE A 2 -11.848 2.995 6.089 1.00 0.00 C ATOM 29 CD2 PHE A 2 -10.664 0.900 5.782 1.00 0.00 C ATOM 30 CE1 PHE A 2 -12.083 2.667 7.427 1.00 0.00 C ATOM 31 CE2 PHE A 2 -10.901 0.572 7.122 1.00 0.00 C ATOM 32 CZ PHE A 2 -11.610 1.456 7.945 1.00 0.00 C ATOM 0 HA PHE A 2 -10.045 4.258 4.765 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -11.813 2.493 3.264 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -10.242 1.722 3.355 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -12.214 3.930 5.690 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -10.116 0.219 5.148 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -12.630 3.348 8.062 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -10.537 -0.363 7.521 1.00 0.00 H new ATOM 0 HZ PHE A 2 -11.792 1.203 8.979 1.00 0.00 H new ATOM 42 N GLU A 3 -7.891 3.067 3.742 1.00 0.00 N ATOM 43 CA GLU A 3 -6.518 2.944 3.158 1.00 0.00 C ATOM 44 C GLU A 3 -6.269 1.512 2.664 1.00 0.00 C ATOM 45 O GLU A 3 -6.874 0.567 3.139 1.00 0.00 O ATOM 46 CB GLU A 3 -5.562 3.294 4.304 1.00 0.00 C ATOM 47 CG GLU A 3 -5.265 4.799 4.292 1.00 0.00 C ATOM 48 CD GLU A 3 -6.457 5.568 4.873 1.00 0.00 C ATOM 49 OE1 GLU A 3 -6.659 5.492 6.074 1.00 0.00 O ATOM 50 OE2 GLU A 3 -7.147 6.219 4.106 1.00 0.00 O ATOM 0 H GLU A 3 -8.027 2.589 4.633 1.00 0.00 H new ATOM 0 HA GLU A 3 -6.380 3.600 2.298 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.004 3.009 5.259 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.635 2.730 4.201 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.368 5.007 4.875 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.067 5.132 3.273 1.00 0.00 H new ATOM 57 N CYS A 4 -5.383 1.350 1.709 1.00 0.00 N ATOM 58 CA CYS A 4 -5.085 -0.017 1.171 1.00 0.00 C ATOM 59 C CYS A 4 -4.005 -0.701 2.016 1.00 0.00 C ATOM 60 O CYS A 4 -3.139 -0.055 2.577 1.00 0.00 O ATOM 61 CB CYS A 4 -4.572 0.207 -0.254 1.00 0.00 C ATOM 62 SG CYS A 4 -5.867 0.960 -1.272 1.00 0.00 S ATOM 0 H CYS A 4 -4.852 2.107 1.278 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.966 -0.658 1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.693 0.851 -0.235 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.262 -0.742 -0.690 1.00 0.00 H new ATOM 67 N SER A 5 -4.052 -2.006 2.105 1.00 0.00 N ATOM 68 CA SER A 5 -3.032 -2.746 2.909 1.00 0.00 C ATOM 69 C SER A 5 -1.802 -3.070 2.048 1.00 0.00 C ATOM 70 O SER A 5 -0.681 -2.793 2.430 1.00 0.00 O ATOM 71 CB SER A 5 -3.739 -4.028 3.364 1.00 0.00 C ATOM 72 OG SER A 5 -4.172 -4.762 2.225 1.00 0.00 O ATOM 0 H SER A 5 -4.754 -2.592 1.654 1.00 0.00 H new ATOM 0 HA SER A 5 -2.670 -2.163 3.756 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.062 -4.635 3.965 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.592 -3.781 3.996 1.00 0.00 H new ATOM 0 HG SER A 5 -3.665 -5.598 2.162 1.00 0.00 H new ATOM 78 N PHE A 6 -2.005 -3.654 0.890 1.00 0.00 N ATOM 79 CA PHE A 6 -0.847 -3.997 0.004 1.00 0.00 C ATOM 80 C PHE A 6 -0.876 -3.157 -1.285 1.00 0.00 C ATOM 81 O PHE A 6 -0.340 -3.558 -2.300 1.00 0.00 O ATOM 82 CB PHE A 6 -1.014 -5.488 -0.327 1.00 0.00 C ATOM 83 CG PHE A 6 -1.331 -6.272 0.927 1.00 0.00 C ATOM 84 CD1 PHE A 6 -0.415 -6.303 1.986 1.00 0.00 C ATOM 85 CD2 PHE A 6 -2.543 -6.966 1.030 1.00 0.00 C ATOM 86 CE1 PHE A 6 -0.711 -7.028 3.146 1.00 0.00 C ATOM 87 CE2 PHE A 6 -2.838 -7.690 2.190 1.00 0.00 C ATOM 88 CZ PHE A 6 -1.922 -7.721 3.248 1.00 0.00 C ATOM 0 H PHE A 6 -2.921 -3.907 0.521 1.00 0.00 H new ATOM 0 HA PHE A 6 0.105 -3.790 0.492 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.813 -5.618 -1.057 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.101 -5.871 -0.782 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.520 -5.768 1.908 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.250 -6.942 0.214 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.004 -7.052 3.962 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.773 -8.225 2.269 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.150 -8.280 4.143 1.00 0.00 H new ATOM 98 N SER A 7 -1.490 -1.997 -1.255 1.00 0.00 N ATOM 99 CA SER A 7 -1.541 -1.143 -2.483 1.00 0.00 C ATOM 100 C SER A 7 -0.925 0.233 -2.193 1.00 0.00 C ATOM 101 O SER A 7 -1.561 1.105 -1.629 1.00 0.00 O ATOM 102 CB SER A 7 -3.028 -1.019 -2.825 1.00 0.00 C ATOM 103 OG SER A 7 -3.226 -1.361 -4.190 1.00 0.00 O ATOM 0 H SER A 7 -1.956 -1.607 -0.436 1.00 0.00 H new ATOM 0 HA SER A 7 -0.976 -1.571 -3.311 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.616 -1.676 -2.185 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.372 -0.001 -2.639 1.00 0.00 H new ATOM 0 HG SER A 7 -3.209 -0.548 -4.737 1.00 0.00 H new ATOM 109 N CYS A 8 0.313 0.428 -2.576 1.00 0.00 N ATOM 110 CA CYS A 8 0.987 1.742 -2.327 1.00 0.00 C ATOM 111 C CYS A 8 0.927 2.621 -3.583 1.00 0.00 C ATOM 112 O CYS A 8 0.624 3.796 -3.509 1.00 0.00 O ATOM 113 CB CYS A 8 2.437 1.387 -1.987 1.00 0.00 C ATOM 114 SG CYS A 8 3.366 2.898 -1.621 1.00 0.00 S ATOM 0 H CYS A 8 0.888 -0.268 -3.052 1.00 0.00 H new ATOM 0 HA CYS A 8 0.507 2.305 -1.527 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.465 0.715 -1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.898 0.859 -2.822 1.00 0.00 H new ATOM 119 N GLU A 9 1.214 2.059 -4.733 1.00 0.00 N ATOM 120 CA GLU A 9 1.173 2.862 -5.995 1.00 0.00 C ATOM 121 C GLU A 9 -0.264 2.942 -6.526 1.00 0.00 C ATOM 122 O GLU A 9 -0.755 4.009 -6.843 1.00 0.00 O ATOM 123 CB GLU A 9 2.072 2.107 -6.980 1.00 0.00 C ATOM 124 CG GLU A 9 3.001 3.095 -7.692 1.00 0.00 C ATOM 125 CD GLU A 9 4.180 3.444 -6.778 1.00 0.00 C ATOM 126 OE1 GLU A 9 5.158 2.715 -6.799 1.00 0.00 O ATOM 127 OE2 GLU A 9 4.085 4.436 -6.072 1.00 0.00 O ATOM 0 H GLU A 9 1.475 1.080 -4.852 1.00 0.00 H new ATOM 0 HA GLU A 9 1.511 3.887 -5.842 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.660 1.358 -6.450 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.462 1.576 -7.710 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.366 2.660 -8.623 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.453 3.999 -7.956 1.00 0.00 H new ATOM 134 N ILE A 10 -0.939 1.823 -6.621 1.00 0.00 N ATOM 135 CA ILE A 10 -2.346 1.830 -7.129 1.00 0.00 C ATOM 136 C ILE A 10 -3.328 1.969 -5.958 1.00 0.00 C ATOM 137 O ILE A 10 -3.061 1.525 -4.856 1.00 0.00 O ATOM 138 CB ILE A 10 -2.528 0.476 -7.830 1.00 0.00 C ATOM 139 CG1 ILE A 10 -1.556 0.374 -9.012 1.00 0.00 C ATOM 140 CG2 ILE A 10 -3.965 0.348 -8.348 1.00 0.00 C ATOM 141 CD1 ILE A 10 -1.218 -1.095 -9.270 1.00 0.00 C ATOM 0 H ILE A 10 -0.576 0.904 -6.368 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.537 2.663 -7.805 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.326 -0.324 -7.117 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.002 0.817 -9.902 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.646 0.935 -8.798 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.088 -0.614 -8.844 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.661 0.417 -7.512 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.169 1.151 -9.057 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.527 -1.167 -10.110 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.755 -1.523 -8.381 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.131 -1.643 -9.503 1.00 0.00 H new ATOM 153 N GLU A 11 -4.463 2.578 -6.193 1.00 0.00 N ATOM 154 CA GLU A 11 -5.471 2.745 -5.101 1.00 0.00 C ATOM 155 C GLU A 11 -6.543 1.649 -5.193 1.00 0.00 C ATOM 156 O GLU A 11 -7.718 1.896 -4.990 1.00 0.00 O ATOM 157 CB GLU A 11 -6.083 4.130 -5.334 1.00 0.00 C ATOM 158 CG GLU A 11 -5.217 5.190 -4.648 1.00 0.00 C ATOM 159 CD GLU A 11 -5.907 6.553 -4.736 1.00 0.00 C ATOM 160 OE1 GLU A 11 -6.672 6.867 -3.839 1.00 0.00 O ATOM 161 OE2 GLU A 11 -5.658 7.259 -5.700 1.00 0.00 O ATOM 0 H GLU A 11 -4.736 2.967 -7.095 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.025 2.662 -4.110 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.150 4.335 -6.402 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.098 4.162 -4.939 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.053 4.921 -3.605 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.237 5.236 -5.123 1.00 0.00 H new ATOM 168 N LYS A 12 -6.142 0.438 -5.496 1.00 0.00 N ATOM 169 CA LYS A 12 -7.124 -0.683 -5.601 1.00 0.00 C ATOM 170 C LYS A 12 -6.526 -1.958 -4.994 1.00 0.00 C ATOM 171 O LYS A 12 -5.552 -2.494 -5.490 1.00 0.00 O ATOM 172 CB LYS A 12 -7.366 -0.861 -7.103 1.00 0.00 C ATOM 173 CG LYS A 12 -8.631 -1.696 -7.325 1.00 0.00 C ATOM 174 CD LYS A 12 -9.623 -0.908 -8.184 1.00 0.00 C ATOM 175 CE LYS A 12 -9.491 -1.341 -9.648 1.00 0.00 C ATOM 176 NZ LYS A 12 -10.422 -0.454 -10.402 1.00 0.00 N ATOM 0 H LYS A 12 -5.172 0.178 -5.676 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.051 -0.477 -5.065 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.472 0.112 -7.582 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.509 -1.352 -7.564 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.377 -2.636 -7.815 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.085 -1.949 -6.367 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.641 -1.081 -7.833 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.431 0.161 -8.091 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.466 -1.228 -10.001 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.758 -2.390 -9.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.386 -0.692 -11.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.391 -0.588 -10.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.140 0.538 -10.270 1.00 0.00 H new ATOM 190 N GLU A 13 -7.099 -2.441 -3.921 1.00 0.00 N ATOM 191 CA GLU A 13 -6.565 -3.680 -3.274 1.00 0.00 C ATOM 192 C GLU A 13 -7.094 -4.945 -3.972 1.00 0.00 C ATOM 193 O GLU A 13 -6.631 -6.039 -3.707 1.00 0.00 O ATOM 194 CB GLU A 13 -7.057 -3.617 -1.823 1.00 0.00 C ATOM 195 CG GLU A 13 -6.272 -4.615 -0.964 1.00 0.00 C ATOM 196 CD GLU A 13 -4.771 -4.352 -1.108 1.00 0.00 C ATOM 197 OE1 GLU A 13 -4.325 -3.318 -0.639 1.00 0.00 O ATOM 198 OE2 GLU A 13 -4.096 -5.186 -1.687 1.00 0.00 O ATOM 0 H GLU A 13 -7.914 -2.032 -3.464 1.00 0.00 H new ATOM 0 HA GLU A 13 -5.478 -3.730 -3.338 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -6.931 -2.608 -1.430 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.122 -3.845 -1.780 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.569 -4.522 0.081 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.503 -5.635 -1.272 1.00 0.00 H new ATOM 205 N GLY A 14 -8.057 -4.810 -4.855 1.00 0.00 N ATOM 206 CA GLY A 14 -8.606 -6.008 -5.558 1.00 0.00 C ATOM 207 C GLY A 14 -9.950 -6.392 -4.937 1.00 0.00 C ATOM 208 O GLY A 14 -10.953 -6.481 -5.619 1.00 0.00 O ATOM 0 H GLY A 14 -8.484 -3.921 -5.117 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.732 -5.794 -6.619 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.907 -6.840 -5.481 1.00 0.00 H new ATOM 212 N ASP A 15 -9.976 -6.614 -3.647 1.00 0.00 N ATOM 213 CA ASP A 15 -11.256 -6.989 -2.970 1.00 0.00 C ATOM 214 C ASP A 15 -12.006 -5.731 -2.507 1.00 0.00 C ATOM 215 O ASP A 15 -13.222 -5.690 -2.519 1.00 0.00 O ATOM 216 CB ASP A 15 -10.839 -7.843 -1.768 1.00 0.00 C ATOM 217 CG ASP A 15 -11.415 -9.252 -1.920 1.00 0.00 C ATOM 218 OD1 ASP A 15 -12.570 -9.441 -1.571 1.00 0.00 O ATOM 219 OD2 ASP A 15 -10.692 -10.119 -2.386 1.00 0.00 O ATOM 0 H ASP A 15 -9.165 -6.552 -3.032 1.00 0.00 H new ATOM 0 HA ASP A 15 -11.929 -7.528 -3.636 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.752 -7.888 -1.700 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -11.198 -7.390 -0.844 1.00 0.00 H new ATOM 224 N LYS A 16 -11.290 -4.708 -2.102 1.00 0.00 N ATOM 225 CA LYS A 16 -11.957 -3.453 -1.640 1.00 0.00 C ATOM 226 C LYS A 16 -11.152 -2.225 -2.091 1.00 0.00 C ATOM 227 O LYS A 16 -9.947 -2.185 -1.929 1.00 0.00 O ATOM 228 CB LYS A 16 -11.976 -3.549 -0.112 1.00 0.00 C ATOM 229 CG LYS A 16 -13.419 -3.693 0.375 1.00 0.00 C ATOM 230 CD LYS A 16 -13.484 -3.417 1.880 1.00 0.00 C ATOM 231 CE LYS A 16 -13.534 -1.904 2.124 1.00 0.00 C ATOM 232 NZ LYS A 16 -13.979 -1.752 3.539 1.00 0.00 N ATOM 0 H LYS A 16 -10.271 -4.690 -2.072 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.960 -3.345 -2.054 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.384 -4.403 0.216 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.521 -2.659 0.324 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -14.065 -2.998 -0.161 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -13.786 -4.697 0.163 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -14.365 -3.894 2.310 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -12.614 -3.847 2.377 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.557 -1.447 1.967 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -14.227 -1.417 1.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.037 -0.742 3.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -14.915 -2.190 3.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -13.296 -2.219 4.170 1.00 0.00 H new ATOM 246 N PRO A 17 -11.850 -1.257 -2.642 1.00 0.00 N ATOM 247 CA PRO A 17 -11.187 -0.014 -3.115 1.00 0.00 C ATOM 248 C PRO A 17 -10.774 0.853 -1.919 1.00 0.00 C ATOM 249 O PRO A 17 -11.509 0.988 -0.958 1.00 0.00 O ATOM 250 CB PRO A 17 -12.267 0.680 -3.940 1.00 0.00 C ATOM 251 CG PRO A 17 -13.562 0.163 -3.398 1.00 0.00 C ATOM 252 CD PRO A 17 -13.301 -1.227 -2.875 1.00 0.00 C ATOM 0 HA PRO A 17 -10.279 -0.203 -3.687 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.203 1.764 -3.842 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -12.163 0.449 -5.000 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -13.933 0.810 -2.603 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -14.325 0.145 -4.176 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -13.856 -1.418 -1.957 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -13.605 -1.987 -3.595 1.00 0.00 H new ATOM 260 N CYS A 18 -9.603 1.438 -1.968 1.00 0.00 N ATOM 261 CA CYS A 18 -9.143 2.292 -0.830 1.00 0.00 C ATOM 262 C CYS A 18 -8.124 3.337 -1.307 1.00 0.00 C ATOM 263 O CYS A 18 -7.691 3.328 -2.444 1.00 0.00 O ATOM 264 CB CYS A 18 -8.502 1.324 0.175 1.00 0.00 C ATOM 265 SG CYS A 18 -7.569 0.038 -0.699 1.00 0.00 S ATOM 0 H CYS A 18 -8.947 1.361 -2.745 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.968 2.848 -0.385 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.840 1.871 0.846 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.274 0.866 0.793 1.00 0.00 H new ATOM 270 N LYS A 19 -7.748 4.238 -0.435 1.00 0.00 N ATOM 271 CA LYS A 19 -6.762 5.300 -0.805 1.00 0.00 C ATOM 272 C LYS A 19 -5.330 4.758 -0.698 1.00 0.00 C ATOM 273 O LYS A 19 -5.114 3.619 -0.327 1.00 0.00 O ATOM 274 CB LYS A 19 -6.996 6.418 0.219 1.00 0.00 C ATOM 275 CG LYS A 19 -6.575 7.768 -0.371 1.00 0.00 C ATOM 276 CD LYS A 19 -5.462 8.376 0.489 1.00 0.00 C ATOM 277 CE LYS A 19 -6.043 9.474 1.387 1.00 0.00 C ATOM 278 NZ LYS A 19 -6.701 8.753 2.515 1.00 0.00 N ATOM 0 H LYS A 19 -8.085 4.284 0.527 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.888 5.648 -1.830 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.048 6.448 0.502 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.427 6.216 1.127 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.227 7.637 -1.396 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.430 8.443 -0.409 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.997 7.602 1.100 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.681 8.790 -0.149 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.261 10.141 1.749 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.759 10.089 0.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.032 9.441 3.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.511 8.210 2.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.019 8.104 2.957 1.00 0.00 H new ATOM 292 N LYS A 20 -4.350 5.566 -1.017 1.00 0.00 N ATOM 293 CA LYS A 20 -2.932 5.099 -0.932 1.00 0.00 C ATOM 294 C LYS A 20 -2.442 5.148 0.519 1.00 0.00 C ATOM 295 O LYS A 20 -2.572 6.152 1.195 1.00 0.00 O ATOM 296 CB LYS A 20 -2.133 6.071 -1.802 1.00 0.00 C ATOM 297 CG LYS A 20 -2.172 5.599 -3.257 1.00 0.00 C ATOM 298 CD LYS A 20 -2.072 6.806 -4.194 1.00 0.00 C ATOM 299 CE LYS A 20 -0.625 7.312 -4.233 1.00 0.00 C ATOM 300 NZ LYS A 20 0.088 6.400 -5.174 1.00 0.00 N ATOM 0 H LYS A 20 -4.470 6.528 -1.333 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.820 4.069 -1.270 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.550 7.075 -1.722 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.102 6.126 -1.453 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.350 4.909 -3.448 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.096 5.054 -3.448 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.397 6.528 -5.197 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.736 7.600 -3.852 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.579 8.345 -4.577 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.173 7.286 -3.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.930 6.880 -5.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.378 5.538 -4.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.546 6.145 -5.958 1.00 0.00 H new ATOM 314 N LYS A 21 -1.881 4.066 0.999 1.00 0.00 N ATOM 315 CA LYS A 21 -1.379 4.034 2.407 1.00 0.00 C ATOM 316 C LYS A 21 0.115 4.376 2.445 1.00 0.00 C ATOM 317 O LYS A 21 0.902 3.846 1.681 1.00 0.00 O ATOM 318 CB LYS A 21 -1.614 2.595 2.876 1.00 0.00 C ATOM 319 CG LYS A 21 -1.198 2.452 4.343 1.00 0.00 C ATOM 320 CD LYS A 21 -0.965 0.974 4.666 1.00 0.00 C ATOM 321 CE LYS A 21 -0.242 0.849 6.012 1.00 0.00 C ATOM 322 NZ LYS A 21 -0.014 -0.613 6.198 1.00 0.00 N ATOM 0 H LYS A 21 -1.749 3.201 0.475 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.885 4.759 3.044 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.665 2.332 2.760 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.042 1.903 2.257 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.290 3.024 4.532 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.972 2.860 4.993 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.917 0.445 4.703 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.372 0.508 3.879 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.700 1.397 6.005 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.844 1.260 6.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.477 -0.776 7.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.928 -1.108 6.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.568 -0.976 5.416 1.00 0.00 H new ATOM 336 N LYS A 22 0.509 5.253 3.333 1.00 0.00 N ATOM 337 CA LYS A 22 1.952 5.629 3.432 1.00 0.00 C ATOM 338 C LYS A 22 2.720 4.544 4.195 1.00 0.00 C ATOM 339 O LYS A 22 2.380 4.203 5.314 1.00 0.00 O ATOM 340 CB LYS A 22 1.973 6.954 4.201 1.00 0.00 C ATOM 341 CG LYS A 22 2.857 7.965 3.463 1.00 0.00 C ATOM 342 CD LYS A 22 2.107 8.519 2.247 1.00 0.00 C ATOM 343 CE LYS A 22 1.340 9.786 2.646 1.00 0.00 C ATOM 344 NZ LYS A 22 2.314 10.903 2.477 1.00 0.00 N ATOM 0 H LYS A 22 -0.107 5.725 3.995 1.00 0.00 H new ATOM 0 HA LYS A 22 2.424 5.728 2.455 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.960 7.345 4.299 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.352 6.794 5.210 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.133 8.779 4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.783 7.487 3.144 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.811 8.745 1.446 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.415 7.770 1.862 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.463 9.930 2.015 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.986 9.724 3.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.858 11.802 2.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.136 10.744 3.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.628 10.943 1.486 1.00 0.00 H new ATOM 358 N CYS A 23 3.748 3.997 3.596 1.00 0.00 N ATOM 359 CA CYS A 23 4.539 2.927 4.282 1.00 0.00 C ATOM 360 C CYS A 23 5.456 3.538 5.353 1.00 0.00 C ATOM 361 O CYS A 23 5.401 4.724 5.628 1.00 0.00 O ATOM 362 CB CYS A 23 5.363 2.263 3.173 1.00 0.00 C ATOM 363 SG CYS A 23 5.005 0.488 3.136 1.00 0.00 S ATOM 0 H CYS A 23 4.074 4.244 2.662 1.00 0.00 H new ATOM 0 HA CYS A 23 3.899 2.209 4.794 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.125 2.713 2.209 1.00 0.00 H new ATOM 0 HB3 CYS A 23 6.426 2.427 3.347 1.00 0.00 H new ATOM 368 N LYS A 24 6.294 2.734 5.962 1.00 0.00 N ATOM 369 CA LYS A 24 7.212 3.262 7.021 1.00 0.00 C ATOM 370 C LYS A 24 8.352 4.076 6.393 1.00 0.00 C ATOM 371 O LYS A 24 8.514 4.112 5.185 1.00 0.00 O ATOM 372 CB LYS A 24 7.765 2.021 7.729 1.00 0.00 C ATOM 373 CG LYS A 24 6.988 1.774 9.027 1.00 0.00 C ATOM 374 CD LYS A 24 5.805 0.839 8.752 1.00 0.00 C ATOM 375 CE LYS A 24 6.320 -0.583 8.494 1.00 0.00 C ATOM 376 NZ LYS A 24 6.246 -1.275 9.813 1.00 0.00 N ATOM 0 H LYS A 24 6.382 1.736 5.772 1.00 0.00 H new ATOM 0 HA LYS A 24 6.695 3.929 7.711 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.685 1.152 7.076 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.824 2.158 7.949 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.645 1.334 9.777 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.629 2.720 9.433 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.122 0.840 9.602 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.241 1.194 7.890 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.710 -1.093 7.748 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.342 -0.568 8.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.583 -2.253 9.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.842 -0.773 10.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.261 -1.281 10.147 1.00 0.00 H new ATOM 390 N GLY A 25 9.137 4.735 7.210 1.00 0.00 N ATOM 391 CA GLY A 25 10.268 5.557 6.682 1.00 0.00 C ATOM 392 C GLY A 25 11.345 4.653 6.072 1.00 0.00 C ATOM 393 O GLY A 25 11.969 5.005 5.088 1.00 0.00 O ATOM 0 H GLY A 25 9.041 4.738 8.226 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.899 6.254 5.929 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.698 6.155 7.486 1.00 0.00 H new ATOM 397 N GLY A 26 11.574 3.495 6.647 1.00 0.00 N ATOM 398 CA GLY A 26 12.619 2.578 6.098 1.00 0.00 C ATOM 399 C GLY A 26 11.983 1.522 5.185 1.00 0.00 C ATOM 400 O GLY A 26 12.434 0.393 5.138 1.00 0.00 O ATOM 0 H GLY A 26 11.083 3.148 7.471 1.00 0.00 H new ATOM 0 HA2 GLY A 26 13.358 3.153 5.539 1.00 0.00 H new ATOM 0 HA3 GLY A 26 13.148 2.089 6.916 1.00 0.00 H new ATOM 404 N TRP A 27 10.950 1.874 4.454 1.00 0.00 N ATOM 405 CA TRP A 27 10.300 0.882 3.542 1.00 0.00 C ATOM 406 C TRP A 27 10.190 1.462 2.129 1.00 0.00 C ATOM 407 O TRP A 27 9.797 2.599 1.945 1.00 0.00 O ATOM 408 CB TRP A 27 8.911 0.637 4.136 1.00 0.00 C ATOM 409 CG TRP A 27 9.009 -0.380 5.227 1.00 0.00 C ATOM 410 CD1 TRP A 27 9.520 -0.150 6.458 1.00 0.00 C ATOM 411 CD2 TRP A 27 8.606 -1.780 5.208 1.00 0.00 C ATOM 412 NE1 TRP A 27 9.448 -1.314 7.198 1.00 0.00 N ATOM 413 CE2 TRP A 27 8.894 -2.348 6.471 1.00 0.00 C ATOM 414 CE3 TRP A 27 8.021 -2.605 4.228 1.00 0.00 C ATOM 415 CZ2 TRP A 27 8.613 -3.685 6.754 1.00 0.00 C ATOM 416 CZ3 TRP A 27 7.738 -3.952 4.510 1.00 0.00 C ATOM 417 CH2 TRP A 27 8.034 -4.490 5.770 1.00 0.00 C ATOM 0 H TRP A 27 10.531 2.804 4.451 1.00 0.00 H new ATOM 0 HA TRP A 27 10.872 -0.043 3.463 1.00 0.00 H new ATOM 0 HB2 TRP A 27 8.502 1.568 4.528 1.00 0.00 H new ATOM 0 HB3 TRP A 27 8.228 0.290 3.361 1.00 0.00 H new ATOM 0 HD1 TRP A 27 9.920 0.791 6.806 1.00 0.00 H new ATOM 0 HE1 TRP A 27 9.765 -1.399 8.164 1.00 0.00 H new ATOM 0 HE3 TRP A 27 7.789 -2.200 3.254 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 8.841 -4.095 7.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 7.290 -4.577 3.751 1.00 0.00 H new ATOM 0 HH2 TRP A 27 7.815 -5.526 5.980 1.00 0.00 H new ATOM 428 N LYS A 28 10.542 0.688 1.132 1.00 0.00 N ATOM 429 CA LYS A 28 10.470 1.185 -0.275 1.00 0.00 C ATOM 430 C LYS A 28 9.212 0.653 -0.969 1.00 0.00 C ATOM 431 O LYS A 28 8.960 -0.538 -0.990 1.00 0.00 O ATOM 432 CB LYS A 28 11.731 0.639 -0.951 1.00 0.00 C ATOM 433 CG LYS A 28 12.063 1.487 -2.181 1.00 0.00 C ATOM 434 CD LYS A 28 11.731 0.702 -3.450 1.00 0.00 C ATOM 435 CE LYS A 28 11.972 1.587 -4.675 1.00 0.00 C ATOM 436 NZ LYS A 28 10.968 1.141 -5.682 1.00 0.00 N ATOM 0 H LYS A 28 10.877 -0.270 1.234 1.00 0.00 H new ATOM 0 HA LYS A 28 10.417 2.273 -0.325 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.566 0.653 -0.251 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.578 -0.400 -1.244 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.495 2.417 -2.158 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.119 1.758 -2.174 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.349 -0.194 -3.508 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.692 0.372 -3.425 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.843 2.641 -4.431 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.988 1.469 -5.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.039 1.737 -6.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.151 0.150 -5.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.012 1.224 -5.280 1.00 0.00 H new ATOM 450 N CYS A 29 8.425 1.531 -1.544 1.00 0.00 N ATOM 451 CA CYS A 29 7.182 1.085 -2.247 1.00 0.00 C ATOM 452 C CYS A 29 7.514 0.642 -3.677 1.00 0.00 C ATOM 453 O CYS A 29 7.963 1.428 -4.490 1.00 0.00 O ATOM 454 CB CYS A 29 6.262 2.311 -2.266 1.00 0.00 C ATOM 455 SG CYS A 29 5.117 2.231 -0.866 1.00 0.00 S ATOM 0 H CYS A 29 8.591 2.537 -1.556 1.00 0.00 H new ATOM 0 HA CYS A 29 6.713 0.237 -1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.855 3.224 -2.213 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.706 2.347 -3.203 1.00 0.00 H new ATOM 460 N LYS A 30 7.292 -0.611 -3.986 1.00 0.00 N ATOM 461 CA LYS A 30 7.588 -1.114 -5.362 1.00 0.00 C ATOM 462 C LYS A 30 6.329 -1.005 -6.238 1.00 0.00 C ATOM 463 O LYS A 30 5.531 -0.102 -6.067 1.00 0.00 O ATOM 464 CB LYS A 30 8.013 -2.575 -5.163 1.00 0.00 C ATOM 465 CG LYS A 30 9.276 -2.857 -5.980 1.00 0.00 C ATOM 466 CD LYS A 30 10.179 -3.825 -5.211 1.00 0.00 C ATOM 467 CE LYS A 30 11.101 -4.552 -6.194 1.00 0.00 C ATOM 468 NZ LYS A 30 11.501 -5.808 -5.499 1.00 0.00 N ATOM 0 H LYS A 30 6.918 -1.309 -3.343 1.00 0.00 H new ATOM 0 HA LYS A 30 8.366 -0.541 -5.867 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.200 -2.770 -4.107 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.210 -3.244 -5.473 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.008 -3.283 -6.947 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.808 -1.927 -6.178 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.771 -3.281 -4.475 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.573 -4.546 -4.662 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.587 -4.767 -7.131 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.971 -3.944 -6.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.134 -6.358 -6.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.995 -5.573 -4.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.653 -6.370 -5.283 1.00 0.00 H new ATOM 482 N PHE A 31 6.143 -1.907 -7.175 1.00 0.00 N ATOM 483 CA PHE A 31 4.932 -1.840 -8.058 1.00 0.00 C ATOM 484 C PHE A 31 3.647 -1.868 -7.217 1.00 0.00 C ATOM 485 O PHE A 31 2.850 -0.950 -7.265 1.00 0.00 O ATOM 486 CB PHE A 31 5.021 -3.074 -8.962 1.00 0.00 C ATOM 487 CG PHE A 31 5.802 -2.726 -10.210 1.00 0.00 C ATOM 488 CD1 PHE A 31 5.303 -1.772 -11.108 1.00 0.00 C ATOM 489 CD2 PHE A 31 7.026 -3.356 -10.469 1.00 0.00 C ATOM 490 CE1 PHE A 31 6.028 -1.451 -12.262 1.00 0.00 C ATOM 491 CE2 PHE A 31 7.750 -3.034 -11.624 1.00 0.00 C ATOM 492 CZ PHE A 31 7.250 -2.081 -12.520 1.00 0.00 C ATOM 0 H PHE A 31 6.775 -2.684 -7.366 1.00 0.00 H new ATOM 0 HA PHE A 31 4.902 -0.918 -8.638 1.00 0.00 H new ATOM 0 HB2 PHE A 31 5.507 -3.893 -8.432 1.00 0.00 H new ATOM 0 HB3 PHE A 31 4.021 -3.416 -9.229 1.00 0.00 H new ATOM 0 HD1 PHE A 31 4.360 -1.285 -10.910 1.00 0.00 H new ATOM 0 HD2 PHE A 31 7.412 -4.091 -9.778 1.00 0.00 H new ATOM 0 HE1 PHE A 31 5.643 -0.716 -12.954 1.00 0.00 H new ATOM 0 HE2 PHE A 31 8.693 -3.520 -11.823 1.00 0.00 H new ATOM 0 HZ PHE A 31 7.808 -1.832 -13.411 1.00 0.00 H new ATOM 502 N ASN A 32 3.445 -2.907 -6.443 1.00 0.00 N ATOM 503 CA ASN A 32 2.215 -2.987 -5.593 1.00 0.00 C ATOM 504 C ASN A 32 2.543 -3.638 -4.243 1.00 0.00 C ATOM 505 O ASN A 32 1.757 -4.394 -3.702 1.00 0.00 O ATOM 506 CB ASN A 32 1.229 -3.851 -6.388 1.00 0.00 C ATOM 507 CG ASN A 32 -0.197 -3.586 -5.892 1.00 0.00 C ATOM 508 OD1 ASN A 32 -0.857 -4.481 -5.399 1.00 0.00 O ATOM 509 ND2 ASN A 32 -0.704 -2.385 -5.997 1.00 0.00 N ATOM 0 H ASN A 32 4.078 -3.703 -6.363 1.00 0.00 H new ATOM 0 HA ASN A 32 1.802 -2.002 -5.376 1.00 0.00 H new ATOM 0 HB2 ASN A 32 1.304 -3.623 -7.451 1.00 0.00 H new ATOM 0 HB3 ASN A 32 1.476 -4.906 -6.270 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -1.651 -2.200 -5.666 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -0.152 -1.633 -6.410 1.00 0.00 H new ATOM 516 N MET A 33 3.699 -3.347 -3.695 1.00 0.00 N ATOM 517 CA MET A 33 4.082 -3.945 -2.380 1.00 0.00 C ATOM 518 C MET A 33 5.103 -3.052 -1.661 1.00 0.00 C ATOM 519 O MET A 33 5.553 -2.055 -2.194 1.00 0.00 O ATOM 520 CB MET A 33 4.695 -5.314 -2.718 1.00 0.00 C ATOM 521 CG MET A 33 5.953 -5.138 -3.577 1.00 0.00 C ATOM 522 SD MET A 33 5.815 -6.160 -5.066 1.00 0.00 S ATOM 523 CE MET A 33 5.848 -7.775 -4.248 1.00 0.00 C ATOM 0 H MET A 33 4.393 -2.721 -4.103 1.00 0.00 H new ATOM 0 HA MET A 33 3.227 -4.042 -1.711 1.00 0.00 H new ATOM 0 HB2 MET A 33 4.945 -5.844 -1.799 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.966 -5.925 -3.250 1.00 0.00 H new ATOM 0 HG2 MET A 33 6.075 -4.090 -3.852 1.00 0.00 H new ATOM 0 HG3 MET A 33 6.838 -5.423 -3.008 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.146 -8.540 -4.965 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.562 -7.751 -3.425 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.856 -8.007 -3.861 1.00 0.00 H new ATOM 533 N CYS A 34 5.465 -3.405 -0.453 1.00 0.00 N ATOM 534 CA CYS A 34 6.453 -2.586 0.312 1.00 0.00 C ATOM 535 C CYS A 34 7.557 -3.485 0.878 1.00 0.00 C ATOM 536 O CYS A 34 7.290 -4.539 1.428 1.00 0.00 O ATOM 537 CB CYS A 34 5.650 -1.941 1.445 1.00 0.00 C ATOM 538 SG CYS A 34 6.180 -0.223 1.655 1.00 0.00 S ATOM 0 H CYS A 34 5.117 -4.229 0.038 1.00 0.00 H new ATOM 0 HA CYS A 34 6.940 -1.838 -0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.585 -1.979 1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.799 -2.495 2.372 1.00 0.00 H new ATOM 543 N VAL A 35 8.795 -3.078 0.745 1.00 0.00 N ATOM 544 CA VAL A 35 9.922 -3.906 1.273 1.00 0.00 C ATOM 545 C VAL A 35 10.855 -3.040 2.126 1.00 0.00 C ATOM 546 O VAL A 35 11.307 -1.993 1.700 1.00 0.00 O ATOM 547 CB VAL A 35 10.648 -4.436 0.029 1.00 0.00 C ATOM 548 CG1 VAL A 35 11.973 -5.086 0.439 1.00 0.00 C ATOM 549 CG2 VAL A 35 9.771 -5.479 -0.671 1.00 0.00 C ATOM 0 H VAL A 35 9.074 -2.207 0.293 1.00 0.00 H new ATOM 0 HA VAL A 35 9.577 -4.719 1.911 1.00 0.00 H new ATOM 0 HB VAL A 35 10.845 -3.606 -0.650 1.00 0.00 H new ATOM 0 HG11 VAL A 35 12.484 -5.461 -0.448 1.00 0.00 H new ATOM 0 HG12 VAL A 35 12.602 -4.347 0.936 1.00 0.00 H new ATOM 0 HG13 VAL A 35 11.777 -5.913 1.121 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.287 -5.855 -1.554 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.572 -6.305 0.012 1.00 0.00 H new ATOM 0 HG23 VAL A 35 8.828 -5.020 -0.970 1.00 0.00 H new ATOM 559 N LYS A 36 11.144 -3.472 3.328 1.00 0.00 N ATOM 560 CA LYS A 36 12.048 -2.682 4.218 1.00 0.00 C ATOM 561 C LYS A 36 13.463 -2.634 3.631 1.00 0.00 C ATOM 562 O LYS A 36 14.164 -3.629 3.593 1.00 0.00 O ATOM 563 CB LYS A 36 12.047 -3.427 5.556 1.00 0.00 C ATOM 564 CG LYS A 36 12.205 -2.424 6.703 1.00 0.00 C ATOM 565 CD LYS A 36 13.650 -2.439 7.205 1.00 0.00 C ATOM 566 CE LYS A 36 13.770 -3.408 8.385 1.00 0.00 C ATOM 567 NZ LYS A 36 15.226 -3.703 8.502 1.00 0.00 N ATOM 0 H LYS A 36 10.792 -4.340 3.732 1.00 0.00 H new ATOM 0 HA LYS A 36 11.715 -1.650 4.328 1.00 0.00 H new ATOM 0 HB2 LYS A 36 11.118 -3.985 5.673 1.00 0.00 H new ATOM 0 HB3 LYS A 36 12.860 -4.153 5.580 1.00 0.00 H new ATOM 0 HG2 LYS A 36 11.938 -1.423 6.363 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.525 -2.677 7.516 1.00 0.00 H new ATOM 0 HD2 LYS A 36 14.322 -2.742 6.402 1.00 0.00 H new ATOM 0 HD3 LYS A 36 13.950 -1.437 7.511 1.00 0.00 H new ATOM 0 HE2 LYS A 36 13.384 -2.962 9.302 1.00 0.00 H new ATOM 0 HE3 LYS A 36 13.197 -4.318 8.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 15.384 -4.362 9.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 15.565 -4.134 7.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 15.746 -2.820 8.679 1.00 0.00 H new ATOM 581 N VAL A 37 13.885 -1.482 3.175 1.00 0.00 N ATOM 582 CA VAL A 37 15.258 -1.360 2.590 1.00 0.00 C ATOM 583 C VAL A 37 16.317 -1.291 3.707 1.00 0.00 C ATOM 584 O VAL A 37 17.461 -1.613 3.428 1.00 0.00 O ATOM 585 CB VAL A 37 15.232 -0.063 1.765 1.00 0.00 C ATOM 586 CG1 VAL A 37 15.240 1.156 2.692 1.00 0.00 C ATOM 587 CG2 VAL A 37 16.463 -0.016 0.856 1.00 0.00 C ATOM 588 OXT VAL A 37 15.967 -0.921 4.819 1.00 0.00 O ATOM 0 H VAL A 37 13.340 -0.620 3.182 1.00 0.00 H new ATOM 0 HA VAL A 37 15.521 -2.220 1.973 1.00 0.00 H new ATOM 0 HB VAL A 37 14.324 -0.044 1.162 1.00 0.00 H new ATOM 0 HG11 VAL A 37 15.221 2.068 2.095 1.00 0.00 H new ATOM 0 HG12 VAL A 37 14.363 1.128 3.338 1.00 0.00 H new ATOM 0 HG13 VAL A 37 16.142 1.142 3.304 1.00 0.00 H new ATOM 0 HG21 VAL A 37 16.447 0.903 0.270 1.00 0.00 H new ATOM 0 HG22 VAL A 37 17.366 -0.042 1.465 1.00 0.00 H new ATOM 0 HG23 VAL A 37 16.453 -0.875 0.185 1.00 0.00 H new