USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 364 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 22 CYS SG : rot -145:sc= 0.514 USER MOD Set 1.2: A 25 CYS SG : rot 45:sc= 1.76 USER MOD Set 1.3: A 44 CYS SG : rot -71:sc= -1.2 USER MOD Set 1.4: A 47 CYS SG : rot 68:sc= 1.27 USER MOD Set 2.1: A 19 THR OG1 : rot 57:sc= 0.475! USER MOD Set 2.2: A 20 ASN : amide:sc= -8.18! C(o=-7.7!,f=-13!) USER MOD Set 3.1: A 5 CYS SG : rot 147:sc= 0.109 USER MOD Set 3.2: A 8 CYS SG : rot 65:sc= 0.249 USER MOD Set 3.3: A 30 CYS SG : rot -36:sc= 1.29 USER MOD Set 3.4: A 33 CYS SG : rot 78:sc= 0.765 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 80:sc= 0.0252 USER MOD Single : A 26 ASN : amide:sc= -0.191 X(o=-0.19,f=-0.037) USER MOD Single : A 27 HIS : no HD1:sc= -0.0362 X(o=-0.036,f=-0.034) USER MOD Single : A 36 GLN : amide:sc= -0.497 X(o=-0.5,f=-0.17) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.276 K(o=-0.28,f=-2.8!) USER MOD Single : A 41 THR OG1 : rot 80:sc= -0.533 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 10.456 9.511 9.672 1.00 0.00 N ATOM 13 CA ASP A 2 11.748 9.063 9.166 1.00 0.00 C ATOM 14 C ASP A 2 11.583 8.288 7.863 1.00 0.00 C ATOM 15 O ASP A 2 12.566 7.934 7.210 1.00 0.00 O ATOM 16 CB ASP A 2 12.453 8.191 10.207 1.00 0.00 C ATOM 17 CG ASP A 2 13.149 9.011 11.274 1.00 0.00 C ATOM 18 OD1 ASP A 2 13.378 8.477 12.379 1.00 0.00 O ATOM 19 OD2 ASP A 2 13.466 10.189 11.004 1.00 0.00 O ATOM 0 HA ASP A 2 12.358 9.944 8.968 1.00 0.00 H new ATOM 0 HB2 ASP A 2 11.724 7.532 10.678 1.00 0.00 H new ATOM 0 HB3 ASP A 2 13.184 7.554 9.708 1.00 0.00 H new ATOM 24 N ARG A 3 10.335 8.026 7.490 1.00 0.00 N ATOM 25 CA ARG A 3 10.041 7.291 6.266 1.00 0.00 C ATOM 26 C ARG A 3 10.149 5.787 6.496 1.00 0.00 C ATOM 27 O ARG A 3 11.038 5.127 5.957 1.00 0.00 O ATOM 28 CB ARG A 3 10.994 7.716 5.148 1.00 0.00 C ATOM 29 CG ARG A 3 11.326 9.200 5.162 1.00 0.00 C ATOM 30 CD ARG A 3 11.003 9.856 3.829 1.00 0.00 C ATOM 31 NE ARG A 3 11.799 11.058 3.602 1.00 0.00 N ATOM 32 CZ ARG A 3 11.623 12.193 4.269 1.00 0.00 C ATOM 33 NH1 ARG A 3 10.682 12.281 5.200 1.00 0.00 N ATOM 34 NH2 ARG A 3 12.389 13.244 4.006 1.00 0.00 N ATOM 0 H ARG A 3 9.511 8.312 8.018 1.00 0.00 H new ATOM 0 HA ARG A 3 9.018 7.524 5.970 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.918 7.145 5.233 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.549 7.461 4.186 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.765 9.692 5.956 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.384 9.335 5.388 1.00 0.00 H new ATOM 0 HD2 ARG A 3 11.183 9.145 3.023 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.944 10.112 3.798 1.00 0.00 H new ATOM 0 HE ARG A 3 12.531 11.025 2.892 1.00 0.00 H new ATOM 0 HH11 ARG A 3 10.091 11.475 5.405 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.550 13.154 5.710 1.00 0.00 H new ATOM 0 HH21 ARG A 3 13.114 13.181 3.291 1.00 0.00 H new ATOM 0 HH22 ARG A 3 12.253 14.115 4.519 1.00 0.00 H new ATOM 48 N THR A 4 9.238 5.249 7.301 1.00 0.00 N ATOM 49 CA THR A 4 9.231 3.824 7.605 1.00 0.00 C ATOM 50 C THR A 4 7.979 3.150 7.055 1.00 0.00 C ATOM 51 O THR A 4 6.900 3.744 7.036 1.00 0.00 O ATOM 52 CB THR A 4 9.312 3.571 9.122 1.00 0.00 C ATOM 53 OG1 THR A 4 9.554 4.803 9.811 1.00 0.00 O ATOM 54 CG2 THR A 4 10.416 2.577 9.447 1.00 0.00 C ATOM 0 H THR A 4 8.495 5.780 7.755 1.00 0.00 H new ATOM 0 HA THR A 4 10.111 3.396 7.126 1.00 0.00 H new ATOM 0 HB THR A 4 8.361 3.152 9.450 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.603 4.635 10.775 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.454 2.414 10.524 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.214 1.631 8.944 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.373 2.972 9.106 1.00 0.00 H new ATOM 62 N CYS A 5 8.128 1.907 6.610 1.00 0.00 N ATOM 63 CA CYS A 5 7.009 1.151 6.060 1.00 0.00 C ATOM 64 C CYS A 5 5.867 1.062 7.067 1.00 0.00 C ATOM 65 O CYS A 5 6.094 0.958 8.272 1.00 0.00 O ATOM 66 CB CYS A 5 7.463 -0.254 5.659 1.00 0.00 C ATOM 67 SG CYS A 5 6.255 -1.164 4.645 1.00 0.00 S ATOM 0 H CYS A 5 9.014 1.401 6.620 1.00 0.00 H new ATOM 0 HA CYS A 5 6.649 1.674 5.174 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.400 -0.178 5.108 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.670 -0.829 6.562 1.00 0.00 H new ATOM 0 HG CYS A 5 6.884 -1.939 3.812 1.00 0.00 H new ATOM 72 N ALA A 6 4.637 1.101 6.564 1.00 0.00 N ATOM 73 CA ALA A 6 3.459 1.021 7.418 1.00 0.00 C ATOM 74 C ALA A 6 3.058 -0.429 7.667 1.00 0.00 C ATOM 75 O ALA A 6 2.070 -0.701 8.348 1.00 0.00 O ATOM 76 CB ALA A 6 2.303 1.791 6.797 1.00 0.00 C ATOM 0 H ALA A 6 4.431 1.188 5.569 1.00 0.00 H new ATOM 0 HA ALA A 6 3.707 1.472 8.379 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.430 1.722 7.446 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.585 2.837 6.678 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.065 1.366 5.822 1.00 0.00 H new ATOM 82 N ARG A 7 3.830 -1.355 7.109 1.00 0.00 N ATOM 83 CA ARG A 7 3.553 -2.778 7.269 1.00 0.00 C ATOM 84 C ARG A 7 4.756 -3.501 7.868 1.00 0.00 C ATOM 85 O ARG A 7 4.602 -4.443 8.646 1.00 0.00 O ATOM 86 CB ARG A 7 3.188 -3.403 5.921 1.00 0.00 C ATOM 87 CG ARG A 7 2.256 -2.542 5.083 1.00 0.00 C ATOM 88 CD ARG A 7 1.029 -2.120 5.873 1.00 0.00 C ATOM 89 NE ARG A 7 0.653 -3.114 6.875 1.00 0.00 N ATOM 90 CZ ARG A 7 -0.043 -2.828 7.969 1.00 0.00 C ATOM 91 NH1 ARG A 7 -0.440 -1.583 8.200 1.00 0.00 N ATOM 92 NH2 ARG A 7 -0.346 -3.787 8.834 1.00 0.00 N ATOM 0 H ARG A 7 4.652 -1.146 6.542 1.00 0.00 H new ATOM 0 HA ARG A 7 2.710 -2.884 7.951 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.102 -3.589 5.357 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.717 -4.371 6.094 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.789 -1.657 4.737 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.947 -3.095 4.196 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.225 -1.167 6.364 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.195 -1.961 5.189 1.00 0.00 H new ATOM 0 HE ARG A 7 0.941 -4.081 6.726 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.211 -0.843 7.536 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.975 -1.366 9.041 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.044 -4.746 8.659 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.881 -3.566 9.674 1.00 0.00 H new ATOM 106 N CYS A 8 5.952 -3.055 7.501 1.00 0.00 N ATOM 107 CA CYS A 8 7.180 -3.659 8.000 1.00 0.00 C ATOM 108 C CYS A 8 7.823 -2.781 9.071 1.00 0.00 C ATOM 109 O CYS A 8 8.553 -3.270 9.932 1.00 0.00 O ATOM 110 CB CYS A 8 8.166 -3.886 6.852 1.00 0.00 C ATOM 111 SG CYS A 8 7.493 -4.874 5.478 1.00 0.00 S ATOM 0 H CYS A 8 6.097 -2.276 6.859 1.00 0.00 H new ATOM 0 HA CYS A 8 6.926 -4.620 8.447 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.487 -2.918 6.466 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.054 -4.384 7.243 1.00 0.00 H new ATOM 0 HG CYS A 8 6.521 -4.223 4.911 1.00 0.00 H new ATOM 116 N GLN A 9 7.544 -1.483 9.009 1.00 0.00 N ATOM 117 CA GLN A 9 8.094 -0.537 9.972 1.00 0.00 C ATOM 118 C GLN A 9 9.615 -0.482 9.873 1.00 0.00 C ATOM 119 O GLN A 9 10.308 -0.337 10.880 1.00 0.00 O ATOM 120 CB GLN A 9 7.678 -0.923 11.393 1.00 0.00 C ATOM 121 CG GLN A 9 6.415 -0.224 11.867 1.00 0.00 C ATOM 122 CD GLN A 9 5.336 -1.198 12.298 1.00 0.00 C ATOM 123 OE1 GLN A 9 5.145 -1.443 13.490 1.00 0.00 O ATOM 124 NE2 GLN A 9 4.624 -1.760 11.329 1.00 0.00 N ATOM 0 H GLN A 9 6.941 -1.063 8.302 1.00 0.00 H new ATOM 0 HA GLN A 9 7.697 0.451 9.740 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.525 -2.001 11.438 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.493 -0.688 12.078 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.660 0.434 12.701 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.031 0.407 11.065 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.816 -1.528 10.355 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.885 -2.424 11.559 1.00 0.00 H new ATOM 133 N GLU A 10 10.128 -0.598 8.652 1.00 0.00 N ATOM 134 CA GLU A 10 11.568 -0.562 8.422 1.00 0.00 C ATOM 135 C GLU A 10 11.959 0.670 7.610 1.00 0.00 C ATOM 136 O GLU A 10 11.151 1.212 6.858 1.00 0.00 O ATOM 137 CB GLU A 10 12.023 -1.830 7.695 1.00 0.00 C ATOM 138 CG GLU A 10 12.695 -2.845 8.605 1.00 0.00 C ATOM 139 CD GLU A 10 14.114 -3.163 8.177 1.00 0.00 C ATOM 140 OE1 GLU A 10 14.340 -4.274 7.654 1.00 0.00 O ATOM 141 OE2 GLU A 10 14.998 -2.300 8.365 1.00 0.00 O ATOM 0 H GLU A 10 9.569 -0.718 7.808 1.00 0.00 H new ATOM 0 HA GLU A 10 12.063 -0.510 9.392 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.160 -2.296 7.220 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.715 -1.554 6.899 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.705 -2.462 9.625 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.108 -3.763 8.615 1.00 0.00 H new ATOM 148 N SER A 11 13.204 1.105 7.771 1.00 0.00 N ATOM 149 CA SER A 11 13.702 2.276 7.057 1.00 0.00 C ATOM 150 C SER A 11 13.462 2.140 5.556 1.00 0.00 C ATOM 151 O SER A 11 13.630 1.063 4.984 1.00 0.00 O ATOM 152 CB SER A 11 15.195 2.469 7.330 1.00 0.00 C ATOM 153 OG SER A 11 15.811 3.212 6.293 1.00 0.00 O ATOM 0 H SER A 11 13.886 0.665 8.389 1.00 0.00 H new ATOM 0 HA SER A 11 13.158 3.149 7.417 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.330 2.985 8.281 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.680 1.497 7.423 1.00 0.00 H new ATOM 0 HG SER A 11 16.764 3.323 6.492 1.00 0.00 H new ATOM 159 N LEU A 12 13.069 3.240 4.925 1.00 0.00 N ATOM 160 CA LEU A 12 12.805 3.246 3.490 1.00 0.00 C ATOM 161 C LEU A 12 14.066 3.597 2.706 1.00 0.00 C ATOM 162 O LEU A 12 14.297 3.073 1.618 1.00 0.00 O ATOM 163 CB LEU A 12 11.692 4.243 3.160 1.00 0.00 C ATOM 164 CG LEU A 12 10.263 3.753 3.393 1.00 0.00 C ATOM 165 CD1 LEU A 12 9.610 3.366 2.074 1.00 0.00 C ATOM 166 CD2 LEU A 12 10.251 2.580 4.360 1.00 0.00 C ATOM 0 H LEU A 12 12.926 4.140 5.384 1.00 0.00 H new ATOM 0 HA LEU A 12 12.485 2.245 3.200 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.848 5.142 3.756 1.00 0.00 H new ATOM 0 HB3 LEU A 12 11.790 4.533 2.114 1.00 0.00 H new ATOM 0 HG LEU A 12 9.688 4.567 3.835 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.593 3.020 2.259 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.583 4.232 1.413 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.185 2.568 1.604 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.225 2.245 4.513 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.842 1.762 3.947 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.678 2.890 5.314 1.00 0.00 H new ATOM 178 N GLY A 13 14.879 4.486 3.269 1.00 0.00 N ATOM 179 CA GLY A 13 16.108 4.889 2.610 1.00 0.00 C ATOM 180 C GLY A 13 15.914 5.141 1.127 1.00 0.00 C ATOM 181 O GLY A 13 15.060 5.934 0.732 1.00 0.00 O ATOM 0 H GLY A 13 14.709 4.934 4.169 1.00 0.00 H new ATOM 0 HA2 GLY A 13 16.490 5.794 3.082 1.00 0.00 H new ATOM 0 HA3 GLY A 13 16.862 4.114 2.748 1.00 0.00 H new ATOM 185 N ARG A 14 16.710 4.465 0.305 1.00 0.00 N ATOM 186 CA ARG A 14 16.624 4.622 -1.142 1.00 0.00 C ATOM 187 C ARG A 14 15.476 3.794 -1.711 1.00 0.00 C ATOM 188 O ARG A 14 15.693 2.738 -2.307 1.00 0.00 O ATOM 189 CB ARG A 14 17.942 4.207 -1.800 1.00 0.00 C ATOM 190 CG ARG A 14 18.736 5.375 -2.362 1.00 0.00 C ATOM 191 CD ARG A 14 19.422 5.005 -3.667 1.00 0.00 C ATOM 192 NE ARG A 14 20.739 5.624 -3.788 1.00 0.00 N ATOM 193 CZ ARG A 14 20.929 6.935 -3.892 1.00 0.00 C ATOM 194 NH1 ARG A 14 19.891 7.759 -3.889 1.00 0.00 N ATOM 195 NH2 ARG A 14 22.158 7.422 -3.997 1.00 0.00 N ATOM 0 H ARG A 14 17.421 3.804 0.616 1.00 0.00 H new ATOM 0 HA ARG A 14 16.433 5.673 -1.358 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.554 3.681 -1.067 1.00 0.00 H new ATOM 0 HB3 ARG A 14 17.731 3.502 -2.604 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.071 6.223 -2.527 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.483 5.692 -1.634 1.00 0.00 H new ATOM 0 HD2 ARG A 14 19.524 3.922 -3.728 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.798 5.315 -4.505 1.00 0.00 H new ATOM 0 HE ARG A 14 21.558 5.016 -3.793 1.00 0.00 H new ATOM 0 HH11 ARG A 14 18.945 7.387 -3.807 1.00 0.00 H new ATOM 0 HH12 ARG A 14 20.038 8.765 -3.969 1.00 0.00 H new ATOM 0 HH21 ARG A 14 22.959 6.790 -3.998 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.303 8.429 -4.077 1.00 0.00 H new ATOM 209 N LEU A 15 14.254 4.281 -1.524 1.00 0.00 N ATOM 210 CA LEU A 15 13.070 3.587 -2.018 1.00 0.00 C ATOM 211 C LEU A 15 12.204 4.518 -2.860 1.00 0.00 C ATOM 212 O LEU A 15 11.515 4.078 -3.781 1.00 0.00 O ATOM 213 CB LEU A 15 12.254 3.032 -0.849 1.00 0.00 C ATOM 214 CG LEU A 15 12.050 1.516 -0.833 1.00 0.00 C ATOM 215 CD1 LEU A 15 11.949 1.007 0.596 1.00 0.00 C ATOM 216 CD2 LEU A 15 10.806 1.138 -1.625 1.00 0.00 C ATOM 0 H LEU A 15 14.057 5.154 -1.034 1.00 0.00 H new ATOM 0 HA LEU A 15 13.401 2.761 -2.647 1.00 0.00 H new ATOM 0 HB2 LEU A 15 12.744 3.322 0.080 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.275 3.510 -0.856 1.00 0.00 H new ATOM 0 HG LEU A 15 12.914 1.046 -1.304 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.804 -0.073 0.588 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.867 1.246 1.133 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.104 1.483 1.093 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.676 0.056 -1.603 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.933 1.618 -1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.917 1.469 -2.657 1.00 0.00 H new ATOM 228 N SER A 16 12.247 5.808 -2.541 1.00 0.00 N ATOM 229 CA SER A 16 11.466 6.802 -3.267 1.00 0.00 C ATOM 230 C SER A 16 10.030 6.846 -2.751 1.00 0.00 C ATOM 231 O SER A 16 9.115 6.267 -3.336 1.00 0.00 O ATOM 232 CB SER A 16 11.472 6.491 -4.765 1.00 0.00 C ATOM 233 OG SER A 16 11.483 7.683 -5.533 1.00 0.00 O ATOM 0 H SER A 16 12.815 6.189 -1.784 1.00 0.00 H new ATOM 0 HA SER A 16 11.923 7.778 -3.104 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.346 5.888 -5.011 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.594 5.898 -5.020 1.00 0.00 H new ATOM 0 HG SER A 16 11.488 7.458 -6.487 1.00 0.00 H new ATOM 239 N PRO A 17 9.828 7.552 -1.629 1.00 0.00 N ATOM 240 CA PRO A 17 8.507 7.691 -1.009 1.00 0.00 C ATOM 241 C PRO A 17 7.565 8.557 -1.838 1.00 0.00 C ATOM 242 O PRO A 17 6.376 8.663 -1.537 1.00 0.00 O ATOM 243 CB PRO A 17 8.813 8.366 0.331 1.00 0.00 C ATOM 244 CG PRO A 17 10.091 9.097 0.103 1.00 0.00 C ATOM 245 CD PRO A 17 10.873 8.268 -0.878 1.00 0.00 C ATOM 0 HA PRO A 17 8.000 6.731 -0.913 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.014 9.047 0.623 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.914 7.632 1.130 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.904 10.096 -0.292 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.642 9.221 1.036 1.00 0.00 H new ATOM 0 HD2 PRO A 17 11.484 8.890 -1.533 1.00 0.00 H new ATOM 0 HD3 PRO A 17 11.549 7.578 -0.372 1.00 0.00 H new ATOM 253 N LYS A 18 8.104 9.173 -2.885 1.00 0.00 N ATOM 254 CA LYS A 18 7.311 10.029 -3.760 1.00 0.00 C ATOM 255 C LYS A 18 6.297 9.209 -4.549 1.00 0.00 C ATOM 256 O LYS A 18 5.447 9.760 -5.250 1.00 0.00 O ATOM 257 CB LYS A 18 8.224 10.794 -4.721 1.00 0.00 C ATOM 258 CG LYS A 18 7.494 11.834 -5.554 1.00 0.00 C ATOM 259 CD LYS A 18 6.674 12.769 -4.685 1.00 0.00 C ATOM 260 CE LYS A 18 6.202 13.987 -5.465 1.00 0.00 C ATOM 261 NZ LYS A 18 5.322 14.865 -4.645 1.00 0.00 N ATOM 0 H LYS A 18 9.086 9.095 -3.148 1.00 0.00 H new ATOM 0 HA LYS A 18 6.769 10.742 -3.138 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.010 11.286 -4.148 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.712 10.084 -5.388 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.216 12.412 -6.131 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.841 11.335 -6.270 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.812 12.234 -4.287 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.271 13.091 -3.832 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.066 14.557 -5.807 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.663 13.662 -6.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.022 15.683 -5.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.484 14.329 -4.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.844 15.196 -3.809 1.00 0.00 H new ATOM 275 N THR A 19 6.388 7.888 -4.429 1.00 0.00 N ATOM 276 CA THR A 19 5.478 6.992 -5.132 1.00 0.00 C ATOM 277 C THR A 19 5.261 5.703 -4.347 1.00 0.00 C ATOM 278 O THR A 19 4.755 4.717 -4.881 1.00 0.00 O ATOM 279 CB THR A 19 6.007 6.642 -6.536 1.00 0.00 C ATOM 280 OG1 THR A 19 6.543 5.314 -6.540 1.00 0.00 O ATOM 281 CG2 THR A 19 7.078 7.630 -6.973 1.00 0.00 C ATOM 0 H THR A 19 7.083 7.415 -3.851 1.00 0.00 H new ATOM 0 HA THR A 19 4.529 7.519 -5.231 1.00 0.00 H new ATOM 0 HB THR A 19 5.176 6.699 -7.239 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.853 4.682 -6.248 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.436 7.362 -7.967 1.00 0.00 H new ATOM 0 HG22 THR A 19 6.657 8.635 -6.997 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.909 7.601 -6.268 1.00 0.00 H new ATOM 289 N ASN A 20 5.647 5.718 -3.074 1.00 0.00 N ATOM 290 CA ASN A 20 5.494 4.549 -2.216 1.00 0.00 C ATOM 291 C ASN A 20 4.504 4.828 -1.089 1.00 0.00 C ATOM 292 O ASN A 20 4.576 4.223 -0.019 1.00 0.00 O ATOM 293 CB ASN A 20 6.848 4.141 -1.630 1.00 0.00 C ATOM 294 CG ASN A 20 7.931 4.047 -2.687 1.00 0.00 C ATOM 295 OD1 ASN A 20 7.673 4.239 -3.876 1.00 0.00 O ATOM 296 ND2 ASN A 20 9.151 3.749 -2.258 1.00 0.00 N ATOM 0 H ASN A 20 6.067 6.526 -2.615 1.00 0.00 H new ATOM 0 HA ASN A 20 5.106 3.731 -2.823 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.146 4.865 -0.872 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.749 3.178 -1.129 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.921 3.671 -2.923 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.319 3.598 -1.263 1.00 0.00 H new ATOM 303 N THR A 21 3.576 5.747 -1.338 1.00 0.00 N ATOM 304 CA THR A 21 2.571 6.107 -0.347 1.00 0.00 C ATOM 305 C THR A 21 1.193 5.594 -0.750 1.00 0.00 C ATOM 306 O THR A 21 0.541 6.160 -1.628 1.00 0.00 O ATOM 307 CB THR A 21 2.500 7.633 -0.146 1.00 0.00 C ATOM 308 OG1 THR A 21 3.770 8.128 0.291 1.00 0.00 O ATOM 309 CG2 THR A 21 1.431 7.995 0.873 1.00 0.00 C ATOM 0 H THR A 21 3.500 6.256 -2.219 1.00 0.00 H new ATOM 0 HA THR A 21 2.870 5.639 0.591 1.00 0.00 H new ATOM 0 HB THR A 21 2.240 8.092 -1.100 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.368 8.221 -0.480 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.399 9.077 0.998 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.461 7.642 0.524 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.665 7.526 1.829 1.00 0.00 H new ATOM 317 N CYS A 22 0.754 4.520 -0.102 1.00 0.00 N ATOM 318 CA CYS A 22 -0.547 3.930 -0.392 1.00 0.00 C ATOM 319 C CYS A 22 -1.604 5.014 -0.584 1.00 0.00 C ATOM 320 O CYS A 22 -1.730 5.925 0.234 1.00 0.00 O ATOM 321 CB CYS A 22 -0.967 2.987 0.738 1.00 0.00 C ATOM 322 SG CYS A 22 -2.490 2.049 0.396 1.00 0.00 S ATOM 0 H CYS A 22 1.281 4.040 0.628 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.462 3.361 -1.318 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.156 2.285 0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.108 3.569 1.649 1.00 0.00 H new ATOM 0 HG CYS A 22 -3.158 1.889 1.500 1.00 0.00 H new ATOM 327 N ARG A 23 -2.364 4.906 -1.670 1.00 0.00 N ATOM 328 CA ARG A 23 -3.410 5.875 -1.971 1.00 0.00 C ATOM 329 C ARG A 23 -4.670 5.583 -1.162 1.00 0.00 C ATOM 330 O ARG A 23 -5.580 6.409 -1.092 1.00 0.00 O ATOM 331 CB ARG A 23 -3.734 5.860 -3.465 1.00 0.00 C ATOM 332 CG ARG A 23 -2.649 5.225 -4.318 1.00 0.00 C ATOM 333 CD ARG A 23 -2.722 5.705 -5.759 1.00 0.00 C ATOM 334 NE ARG A 23 -1.945 6.924 -5.971 1.00 0.00 N ATOM 335 CZ ARG A 23 -0.636 6.931 -6.197 1.00 0.00 C ATOM 336 NH1 ARG A 23 0.039 5.792 -6.241 1.00 0.00 N ATOM 337 NH2 ARG A 23 0.000 8.082 -6.381 1.00 0.00 N ATOM 0 H ARG A 23 -2.274 4.156 -2.356 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.044 6.864 -1.696 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.668 5.320 -3.620 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.897 6.883 -3.803 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.670 5.465 -3.902 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.750 4.140 -4.289 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.354 4.921 -6.421 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.762 5.887 -6.028 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.434 7.819 -5.944 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.446 4.906 -6.101 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.044 5.801 -6.415 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.517 8.961 -6.349 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.005 8.087 -6.555 1.00 0.00 H new ATOM 351 N GLY A 24 -4.716 4.403 -0.552 1.00 0.00 N ATOM 352 CA GLY A 24 -5.869 4.023 0.244 1.00 0.00 C ATOM 353 C GLY A 24 -5.632 4.201 1.730 1.00 0.00 C ATOM 354 O GLY A 24 -6.566 4.129 2.528 1.00 0.00 O ATOM 0 H GLY A 24 -3.975 3.703 -0.595 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.728 4.622 -0.058 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.119 2.982 0.041 1.00 0.00 H new ATOM 358 N CYS A 25 -4.378 4.432 2.104 1.00 0.00 N ATOM 359 CA CYS A 25 -4.020 4.618 3.505 1.00 0.00 C ATOM 360 C CYS A 25 -3.230 5.910 3.698 1.00 0.00 C ATOM 361 O CYS A 25 -3.335 6.567 4.732 1.00 0.00 O ATOM 362 CB CYS A 25 -3.201 3.427 4.007 1.00 0.00 C ATOM 363 SG CYS A 25 -4.121 1.855 4.040 1.00 0.00 S ATOM 0 H CYS A 25 -3.593 4.495 1.456 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.942 4.686 4.083 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.323 3.309 3.371 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.840 3.646 5.012 1.00 0.00 H new ATOM 0 HG CYS A 25 -4.793 1.722 2.935 1.00 0.00 H new ATOM 368 N ASN A 26 -2.437 6.267 2.692 1.00 0.00 N ATOM 369 CA ASN A 26 -1.628 7.479 2.749 1.00 0.00 C ATOM 370 C ASN A 26 -0.345 7.240 3.540 1.00 0.00 C ATOM 371 O ASN A 26 0.289 8.182 4.015 1.00 0.00 O ATOM 372 CB ASN A 26 -2.426 8.619 3.385 1.00 0.00 C ATOM 373 CG ASN A 26 -2.227 9.938 2.661 1.00 0.00 C ATOM 374 OD1 ASN A 26 -1.853 10.941 3.266 1.00 0.00 O ATOM 375 ND2 ASN A 26 -2.478 9.939 1.357 1.00 0.00 N ATOM 0 H ASN A 26 -2.338 5.734 1.828 1.00 0.00 H new ATOM 0 HA ASN A 26 -1.360 7.755 1.729 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.485 8.363 3.383 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.127 8.731 4.427 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.362 10.796 0.816 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -2.786 9.083 0.896 1.00 0.00 H new ATOM 382 N HIS A 27 0.032 5.972 3.675 1.00 0.00 N ATOM 383 CA HIS A 27 1.241 5.608 4.406 1.00 0.00 C ATOM 384 C HIS A 27 2.288 5.019 3.467 1.00 0.00 C ATOM 385 O HIS A 27 1.973 4.607 2.349 1.00 0.00 O ATOM 386 CB HIS A 27 0.911 4.606 5.513 1.00 0.00 C ATOM 387 CG HIS A 27 -0.060 5.130 6.525 1.00 0.00 C ATOM 388 ND1 HIS A 27 0.045 6.383 7.093 1.00 0.00 N ATOM 389 CD2 HIS A 27 -1.163 4.564 7.071 1.00 0.00 C ATOM 390 CE1 HIS A 27 -0.948 6.564 7.945 1.00 0.00 C ATOM 391 NE2 HIS A 27 -1.696 5.475 7.950 1.00 0.00 N ATOM 0 H HIS A 27 -0.482 5.180 3.288 1.00 0.00 H new ATOM 0 HA HIS A 27 1.650 6.513 4.855 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.501 3.702 5.063 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.833 4.320 6.020 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.551 3.580 6.855 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.119 7.451 8.537 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.533 5.334 8.515 1.00 0.00 H new ATOM 399 N LEU A 28 3.535 4.984 3.925 1.00 0.00 N ATOM 400 CA LEU A 28 4.629 4.446 3.125 1.00 0.00 C ATOM 401 C LEU A 28 4.571 2.922 3.077 1.00 0.00 C ATOM 402 O LEU A 28 4.087 2.279 4.008 1.00 0.00 O ATOM 403 CB LEU A 28 5.974 4.897 3.696 1.00 0.00 C ATOM 404 CG LEU A 28 6.341 6.365 3.469 1.00 0.00 C ATOM 405 CD1 LEU A 28 7.705 6.672 4.065 1.00 0.00 C ATOM 406 CD2 LEU A 28 6.318 6.696 1.983 1.00 0.00 C ATOM 0 H LEU A 28 3.813 5.322 4.846 1.00 0.00 H new ATOM 0 HA LEU A 28 4.525 4.828 2.109 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.973 4.705 4.769 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.757 4.276 3.261 1.00 0.00 H new ATOM 0 HG LEU A 28 5.600 6.988 3.971 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.949 7.720 3.894 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.687 6.474 5.137 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.459 6.042 3.592 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.581 7.744 1.840 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.037 6.066 1.459 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.319 6.515 1.585 1.00 0.00 H new ATOM 418 N VAL A 29 5.071 2.350 1.986 1.00 0.00 N ATOM 419 CA VAL A 29 5.078 0.902 1.818 1.00 0.00 C ATOM 420 C VAL A 29 6.197 0.463 0.879 1.00 0.00 C ATOM 421 O VAL A 29 6.218 0.835 -0.295 1.00 0.00 O ATOM 422 CB VAL A 29 3.732 0.394 1.267 1.00 0.00 C ATOM 423 CG1 VAL A 29 3.104 -0.605 2.229 1.00 0.00 C ATOM 424 CG2 VAL A 29 2.790 1.558 1.005 1.00 0.00 C ATOM 0 H VAL A 29 5.476 2.867 1.206 1.00 0.00 H new ATOM 0 HA VAL A 29 5.245 0.470 2.805 1.00 0.00 H new ATOM 0 HB VAL A 29 3.916 -0.115 0.321 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.154 -0.953 1.823 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.775 -1.454 2.361 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.933 -0.124 3.192 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.844 1.180 0.616 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.610 2.097 1.935 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.239 2.232 0.276 1.00 0.00 H new ATOM 434 N CYS A 30 7.125 -0.329 1.403 1.00 0.00 N ATOM 435 CA CYS A 30 8.248 -0.818 0.612 1.00 0.00 C ATOM 436 C CYS A 30 7.768 -1.399 -0.714 1.00 0.00 C ATOM 437 O CYS A 30 6.566 -1.481 -0.969 1.00 0.00 O ATOM 438 CB CYS A 30 9.025 -1.879 1.394 1.00 0.00 C ATOM 439 SG CYS A 30 8.046 -3.356 1.819 1.00 0.00 S ATOM 0 H CYS A 30 7.122 -0.646 2.372 1.00 0.00 H new ATOM 0 HA CYS A 30 8.906 0.025 0.402 1.00 0.00 H new ATOM 0 HB2 CYS A 30 9.890 -2.187 0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 30 9.406 -1.432 2.312 1.00 0.00 H new ATOM 0 HG CYS A 30 6.824 -3.004 2.090 1.00 0.00 H new ATOM 444 N ARG A 31 8.714 -1.802 -1.556 1.00 0.00 N ATOM 445 CA ARG A 31 8.388 -2.374 -2.857 1.00 0.00 C ATOM 446 C ARG A 31 8.076 -3.862 -2.733 1.00 0.00 C ATOM 447 O ARG A 31 8.126 -4.601 -3.715 1.00 0.00 O ATOM 448 CB ARG A 31 9.545 -2.164 -3.835 1.00 0.00 C ATOM 449 CG ARG A 31 10.897 -2.579 -3.277 1.00 0.00 C ATOM 450 CD ARG A 31 11.984 -2.504 -4.337 1.00 0.00 C ATOM 451 NE ARG A 31 12.741 -3.750 -4.434 1.00 0.00 N ATOM 452 CZ ARG A 31 13.447 -4.260 -3.430 1.00 0.00 C ATOM 453 NH1 ARG A 31 13.492 -3.635 -2.262 1.00 0.00 N ATOM 454 NH2 ARG A 31 14.109 -5.398 -3.595 1.00 0.00 N ATOM 0 H ARG A 31 9.713 -1.743 -1.360 1.00 0.00 H new ATOM 0 HA ARG A 31 7.503 -1.865 -3.238 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.348 -2.730 -4.745 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.585 -1.112 -4.117 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.160 -1.933 -2.439 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.835 -3.596 -2.889 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.533 -2.278 -5.303 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.663 -1.684 -4.102 1.00 0.00 H new ATOM 0 HE ARG A 31 12.727 -4.256 -5.320 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.984 -2.760 -2.132 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.035 -4.029 -1.493 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.076 -5.882 -4.492 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.651 -5.789 -2.824 1.00 0.00 H new ATOM 468 N ASP A 32 7.754 -4.294 -1.518 1.00 0.00 N ATOM 469 CA ASP A 32 7.433 -5.694 -1.265 1.00 0.00 C ATOM 470 C ASP A 32 6.081 -5.824 -0.569 1.00 0.00 C ATOM 471 O ASP A 32 5.559 -6.927 -0.406 1.00 0.00 O ATOM 472 CB ASP A 32 8.524 -6.344 -0.414 1.00 0.00 C ATOM 473 CG ASP A 32 8.352 -7.846 -0.300 1.00 0.00 C ATOM 474 OD1 ASP A 32 8.465 -8.537 -1.335 1.00 0.00 O ATOM 475 OD2 ASP A 32 8.107 -8.331 0.824 1.00 0.00 O ATOM 0 H ASP A 32 7.708 -3.695 -0.694 1.00 0.00 H new ATOM 0 HA ASP A 32 7.378 -6.208 -2.225 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.499 -6.125 -0.849 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.514 -5.903 0.583 1.00 0.00 H new ATOM 480 N CYS A 33 5.522 -4.692 -0.156 1.00 0.00 N ATOM 481 CA CYS A 33 4.233 -4.678 0.524 1.00 0.00 C ATOM 482 C CYS A 33 3.152 -4.078 -0.370 1.00 0.00 C ATOM 483 O CYS A 33 2.043 -3.796 0.084 1.00 0.00 O ATOM 484 CB CYS A 33 4.331 -3.884 1.828 1.00 0.00 C ATOM 485 SG CYS A 33 5.297 -4.709 3.132 1.00 0.00 S ATOM 0 H CYS A 33 5.942 -3.771 -0.281 1.00 0.00 H new ATOM 0 HA CYS A 33 3.959 -5.708 0.752 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.781 -2.914 1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.325 -3.694 2.202 1.00 0.00 H new ATOM 0 HG CYS A 33 6.566 -4.567 2.888 1.00 0.00 H new ATOM 490 N ARG A 34 3.483 -3.888 -1.643 1.00 0.00 N ATOM 491 CA ARG A 34 2.541 -3.321 -2.601 1.00 0.00 C ATOM 492 C ARG A 34 2.004 -4.400 -3.537 1.00 0.00 C ATOM 493 O ARG A 34 2.752 -5.258 -4.005 1.00 0.00 O ATOM 494 CB ARG A 34 3.213 -2.213 -3.415 1.00 0.00 C ATOM 495 CG ARG A 34 4.402 -1.577 -2.713 1.00 0.00 C ATOM 496 CD ARG A 34 5.252 -0.767 -3.680 1.00 0.00 C ATOM 497 NE ARG A 34 6.220 0.075 -2.983 1.00 0.00 N ATOM 498 CZ ARG A 34 7.303 0.582 -3.561 1.00 0.00 C ATOM 499 NH1 ARG A 34 7.554 0.335 -4.840 1.00 0.00 N ATOM 500 NH2 ARG A 34 8.138 1.339 -2.861 1.00 0.00 N ATOM 0 H ARG A 34 4.396 -4.118 -2.035 1.00 0.00 H new ATOM 0 HA ARG A 34 1.705 -2.897 -2.044 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.542 -2.624 -4.369 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.477 -1.440 -3.638 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.049 -0.932 -1.909 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.013 -2.354 -2.253 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.778 -1.443 -4.354 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.605 -0.142 -4.296 1.00 0.00 H new ATOM 0 HE ARG A 34 6.056 0.285 -1.999 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.914 -0.246 -5.382 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.387 0.726 -5.281 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.949 1.532 -1.878 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.969 1.728 -3.306 1.00 0.00 H new ATOM 514 N ILE A 35 0.703 -4.348 -3.805 1.00 0.00 N ATOM 515 CA ILE A 35 0.066 -5.320 -4.685 1.00 0.00 C ATOM 516 C ILE A 35 -0.338 -4.681 -6.009 1.00 0.00 C ATOM 517 O ILE A 35 -1.307 -3.927 -6.074 1.00 0.00 O ATOM 518 CB ILE A 35 -1.180 -5.942 -4.027 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.768 -6.985 -2.986 1.00 0.00 C ATOM 520 CG2 ILE A 35 -2.079 -6.568 -5.083 1.00 0.00 C ATOM 521 CD1 ILE A 35 -0.094 -6.390 -1.769 1.00 0.00 C ATOM 0 H ILE A 35 0.070 -3.644 -3.426 1.00 0.00 H new ATOM 0 HA ILE A 35 0.799 -6.105 -4.872 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.738 -5.153 -3.522 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.652 -7.538 -2.668 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.093 -7.703 -3.451 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.955 -7.004 -4.603 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.396 -5.802 -5.791 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.530 -7.347 -5.612 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.171 -7.187 -1.074 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.808 -5.861 -2.075 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.775 -5.693 -1.280 1.00 0.00 H new ATOM 533 N GLN A 36 0.413 -4.989 -7.061 1.00 0.00 N ATOM 534 CA GLN A 36 0.132 -4.445 -8.385 1.00 0.00 C ATOM 535 C GLN A 36 -1.330 -4.657 -8.761 1.00 0.00 C ATOM 536 O GLN A 36 -1.818 -5.787 -8.783 1.00 0.00 O ATOM 537 CB GLN A 36 1.040 -5.097 -9.430 1.00 0.00 C ATOM 538 CG GLN A 36 2.205 -4.218 -9.856 1.00 0.00 C ATOM 539 CD GLN A 36 1.758 -2.975 -10.597 1.00 0.00 C ATOM 540 OE1 GLN A 36 1.553 -3.000 -11.812 1.00 0.00 O ATOM 541 NE2 GLN A 36 1.601 -1.875 -9.869 1.00 0.00 N ATOM 0 H GLN A 36 1.220 -5.612 -7.023 1.00 0.00 H new ATOM 0 HA GLN A 36 0.330 -3.373 -8.360 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.429 -6.032 -9.028 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.446 -5.350 -10.308 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.775 -3.925 -8.975 1.00 0.00 H new ATOM 0 HG3 GLN A 36 2.876 -4.794 -10.493 1.00 0.00 H new ATOM 0 HE21 GLN A 36 1.781 -1.898 -8.865 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.300 -1.008 -10.314 1.00 0.00 H new ATOM 550 N GLU A 37 -2.025 -3.562 -9.056 1.00 0.00 N ATOM 551 CA GLU A 37 -3.432 -3.629 -9.430 1.00 0.00 C ATOM 552 C GLU A 37 -3.608 -3.401 -10.929 1.00 0.00 C ATOM 553 O GLU A 37 -3.195 -2.373 -11.464 1.00 0.00 O ATOM 554 CB GLU A 37 -4.241 -2.593 -8.647 1.00 0.00 C ATOM 555 CG GLU A 37 -4.193 -2.794 -7.142 1.00 0.00 C ATOM 556 CD GLU A 37 -5.473 -3.393 -6.593 1.00 0.00 C ATOM 557 OE1 GLU A 37 -5.409 -4.066 -5.543 1.00 0.00 O ATOM 558 OE2 GLU A 37 -6.538 -3.190 -7.213 1.00 0.00 O ATOM 0 H GLU A 37 -1.636 -2.619 -9.043 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.799 -4.626 -9.186 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.866 -1.597 -8.884 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.279 -2.630 -8.977 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.355 -3.445 -6.893 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -4.007 -1.836 -6.657 1.00 0.00 H new ATOM 565 N SER A 38 -4.224 -4.369 -11.600 1.00 0.00 N ATOM 566 CA SER A 38 -4.452 -4.278 -13.038 1.00 0.00 C ATOM 567 C SER A 38 -4.900 -2.872 -13.428 1.00 0.00 C ATOM 568 O SER A 38 -4.446 -2.319 -14.429 1.00 0.00 O ATOM 569 CB SER A 38 -5.501 -5.301 -13.476 1.00 0.00 C ATOM 570 OG SER A 38 -5.220 -5.794 -14.774 1.00 0.00 O ATOM 0 H SER A 38 -4.574 -5.226 -11.171 1.00 0.00 H new ATOM 0 HA SER A 38 -3.512 -4.495 -13.545 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.526 -6.128 -12.767 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.489 -4.841 -13.464 1.00 0.00 H new ATOM 0 HG SER A 38 -5.904 -6.448 -15.031 1.00 0.00 H new ATOM 576 N ASN A 39 -5.797 -2.301 -12.630 1.00 0.00 N ATOM 577 CA ASN A 39 -6.308 -0.961 -12.891 1.00 0.00 C ATOM 578 C ASN A 39 -5.199 -0.044 -13.398 1.00 0.00 C ATOM 579 O ASN A 39 -5.408 0.756 -14.309 1.00 0.00 O ATOM 580 CB ASN A 39 -6.932 -0.374 -11.623 1.00 0.00 C ATOM 581 CG ASN A 39 -8.434 -0.573 -11.571 1.00 0.00 C ATOM 582 OD1 ASN A 39 -9.068 -0.868 -12.585 1.00 0.00 O ATOM 583 ND2 ASN A 39 -9.011 -0.411 -10.387 1.00 0.00 N ATOM 0 H ASN A 39 -6.184 -2.746 -11.798 1.00 0.00 H new ATOM 0 HA ASN A 39 -7.074 -1.036 -13.663 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.476 -0.839 -10.749 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.708 0.691 -11.571 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -10.019 -0.531 -10.290 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -8.446 -0.167 -9.574 1.00 0.00 H new ATOM 590 N GLY A 40 -4.018 -0.167 -12.800 1.00 0.00 N ATOM 591 CA GLY A 40 -2.893 0.656 -13.204 1.00 0.00 C ATOM 592 C GLY A 40 -2.119 1.200 -12.019 1.00 0.00 C ATOM 593 O GLY A 40 -1.030 1.754 -12.181 1.00 0.00 O ATOM 0 H GLY A 40 -3.820 -0.822 -12.043 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.224 0.068 -13.833 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.253 1.486 -13.811 1.00 0.00 H new ATOM 597 N THR A 41 -2.679 1.044 -10.825 1.00 0.00 N ATOM 598 CA THR A 41 -2.036 1.525 -9.609 1.00 0.00 C ATOM 599 C THR A 41 -1.680 0.371 -8.681 1.00 0.00 C ATOM 600 O THR A 41 -1.601 -0.780 -9.110 1.00 0.00 O ATOM 601 CB THR A 41 -2.937 2.519 -8.852 1.00 0.00 C ATOM 602 OG1 THR A 41 -2.178 3.201 -7.847 1.00 0.00 O ATOM 603 CG2 THR A 41 -4.113 1.800 -8.208 1.00 0.00 C ATOM 0 H THR A 41 -3.578 0.587 -10.673 1.00 0.00 H new ATOM 0 HA THR A 41 -1.123 2.035 -9.916 1.00 0.00 H new ATOM 0 HB THR A 41 -3.323 3.244 -9.568 1.00 0.00 H new ATOM 0 HG1 THR A 41 -1.661 3.923 -8.261 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.735 2.522 -7.679 1.00 0.00 H new ATOM 0 HG22 THR A 41 -4.705 1.307 -8.979 1.00 0.00 H new ATOM 0 HG23 THR A 41 -3.743 1.055 -7.504 1.00 0.00 H new ATOM 611 N TRP A 42 -1.466 0.685 -7.408 1.00 0.00 N ATOM 612 CA TRP A 42 -1.118 -0.329 -6.419 1.00 0.00 C ATOM 613 C TRP A 42 -1.643 0.054 -5.039 1.00 0.00 C ATOM 614 O TRP A 42 -1.850 1.233 -4.749 1.00 0.00 O ATOM 615 CB TRP A 42 0.399 -0.520 -6.364 1.00 0.00 C ATOM 616 CG TRP A 42 1.131 0.686 -5.860 1.00 0.00 C ATOM 617 CD1 TRP A 42 1.845 1.583 -6.604 1.00 0.00 C ATOM 618 CD2 TRP A 42 1.225 1.126 -4.501 1.00 0.00 C ATOM 619 NE1 TRP A 42 2.375 2.553 -5.788 1.00 0.00 N ATOM 620 CE2 TRP A 42 2.009 2.296 -4.494 1.00 0.00 C ATOM 621 CE3 TRP A 42 0.721 0.646 -3.288 1.00 0.00 C ATOM 622 CZ2 TRP A 42 2.300 2.990 -3.323 1.00 0.00 C ATOM 623 CZ3 TRP A 42 1.011 1.335 -2.127 1.00 0.00 C ATOM 624 CH2 TRP A 42 1.794 2.497 -2.150 1.00 0.00 C ATOM 0 H TRP A 42 -1.527 1.633 -7.037 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.585 -1.267 -6.719 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.628 -1.370 -5.721 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.763 -0.767 -7.361 1.00 0.00 H new ATOM 0 HD1 TRP A 42 1.974 1.536 -7.675 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.949 3.338 -6.096 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.116 -0.248 -3.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.903 3.886 -3.339 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.628 0.972 -1.185 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.002 3.014 -1.225 1.00 0.00 H new ATOM 635 N ARG A 43 -1.860 -0.948 -4.194 1.00 0.00 N ATOM 636 CA ARG A 43 -2.362 -0.715 -2.845 1.00 0.00 C ATOM 637 C ARG A 43 -1.753 -1.707 -1.859 1.00 0.00 C ATOM 638 O ARG A 43 -1.714 -2.910 -2.117 1.00 0.00 O ATOM 639 CB ARG A 43 -3.888 -0.826 -2.820 1.00 0.00 C ATOM 640 CG ARG A 43 -4.596 0.382 -3.412 1.00 0.00 C ATOM 641 CD ARG A 43 -5.473 1.074 -2.381 1.00 0.00 C ATOM 642 NE ARG A 43 -6.832 0.541 -2.371 1.00 0.00 N ATOM 643 CZ ARG A 43 -7.703 0.731 -3.355 1.00 0.00 C ATOM 644 NH1 ARG A 43 -7.357 1.437 -4.423 1.00 0.00 N ATOM 645 NH2 ARG A 43 -8.922 0.213 -3.274 1.00 0.00 N ATOM 0 H ARG A 43 -1.696 -1.929 -4.419 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.072 0.292 -2.545 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.188 -1.718 -3.370 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.217 -0.961 -1.790 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.858 1.086 -3.795 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.206 0.068 -4.259 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.031 0.957 -1.392 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.505 2.143 -2.591 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.129 -0.007 -1.564 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.420 1.835 -4.490 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.028 1.582 -5.178 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -9.191 -0.332 -2.455 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.590 0.360 -4.031 1.00 0.00 H new ATOM 659 N CYS A 44 -1.278 -1.194 -0.729 1.00 0.00 N ATOM 660 CA CYS A 44 -0.670 -2.033 0.296 1.00 0.00 C ATOM 661 C CYS A 44 -1.415 -3.359 0.427 1.00 0.00 C ATOM 662 O CYS A 44 -2.585 -3.465 0.059 1.00 0.00 O ATOM 663 CB CYS A 44 -0.660 -1.306 1.641 1.00 0.00 C ATOM 664 SG CYS A 44 -2.259 -1.335 2.514 1.00 0.00 S ATOM 0 H CYS A 44 -1.303 -0.200 -0.500 1.00 0.00 H new ATOM 0 HA CYS A 44 0.357 -2.242 -0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.099 -1.757 2.280 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.365 -0.269 1.479 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.104 -0.563 1.897 1.00 0.00 H new ATOM 669 N LYS A 45 -0.729 -4.367 0.954 1.00 0.00 N ATOM 670 CA LYS A 45 -1.324 -5.685 1.136 1.00 0.00 C ATOM 671 C LYS A 45 -2.567 -5.605 2.017 1.00 0.00 C ATOM 672 O LYS A 45 -3.439 -6.471 1.959 1.00 0.00 O ATOM 673 CB LYS A 45 -0.307 -6.646 1.757 1.00 0.00 C ATOM 674 CG LYS A 45 1.132 -6.322 1.399 1.00 0.00 C ATOM 675 CD LYS A 45 2.042 -7.522 1.605 1.00 0.00 C ATOM 676 CE LYS A 45 2.065 -8.420 0.378 1.00 0.00 C ATOM 677 NZ LYS A 45 2.536 -9.794 0.706 1.00 0.00 N ATOM 0 H LYS A 45 0.241 -4.296 1.263 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.618 -6.061 0.156 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.416 -6.626 2.841 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.534 -7.661 1.432 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.185 -5.998 0.360 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.481 -5.490 2.010 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.053 -7.180 1.826 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.703 -8.093 2.469 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.065 -8.472 -0.053 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.716 -7.984 -0.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.538 -10.376 -0.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.500 -9.747 1.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.900 -10.220 1.410 1.00 0.00 H new ATOM 691 N VAL A 46 -2.642 -4.557 2.833 1.00 0.00 N ATOM 692 CA VAL A 46 -3.778 -4.362 3.725 1.00 0.00 C ATOM 693 C VAL A 46 -4.965 -3.765 2.978 1.00 0.00 C ATOM 694 O VAL A 46 -6.108 -3.863 3.425 1.00 0.00 O ATOM 695 CB VAL A 46 -3.414 -3.443 4.905 1.00 0.00 C ATOM 696 CG1 VAL A 46 -4.412 -3.611 6.041 1.00 0.00 C ATOM 697 CG2 VAL A 46 -1.998 -3.728 5.384 1.00 0.00 C ATOM 0 H VAL A 46 -1.929 -3.830 2.894 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.051 -5.344 4.111 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.458 -2.409 4.564 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.138 -2.953 6.866 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.411 -3.354 5.689 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.403 -4.646 6.383 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.757 -3.070 6.219 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.926 -4.766 5.708 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.296 -3.553 4.569 1.00 0.00 H new ATOM 707 N CYS A 47 -4.688 -3.143 1.837 1.00 0.00 N ATOM 708 CA CYS A 47 -5.732 -2.529 1.026 1.00 0.00 C ATOM 709 C CYS A 47 -6.138 -3.447 -0.125 1.00 0.00 C ATOM 710 O CYS A 47 -7.321 -3.714 -0.331 1.00 0.00 O ATOM 711 CB CYS A 47 -5.255 -1.184 0.475 1.00 0.00 C ATOM 712 SG CYS A 47 -5.464 0.208 1.632 1.00 0.00 S ATOM 0 H CYS A 47 -3.748 -3.051 1.453 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.602 -2.366 1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.201 -1.266 0.208 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.801 -0.965 -0.443 1.00 0.00 H new ATOM 0 HG CYS A 47 -4.666 0.053 2.647 1.00 0.00 H new ATOM 717 N ALA A 48 -5.148 -3.925 -0.870 1.00 0.00 N ATOM 718 CA ALA A 48 -5.401 -4.813 -1.998 1.00 0.00 C ATOM 719 C ALA A 48 -6.021 -6.127 -1.534 1.00 0.00 C ATOM 720 O ALA A 48 -6.727 -6.793 -2.289 1.00 0.00 O ATOM 721 CB ALA A 48 -4.112 -5.077 -2.762 1.00 0.00 C ATOM 0 H ALA A 48 -4.163 -3.712 -0.713 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.111 -4.321 -2.663 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.316 -5.742 -3.601 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.710 -4.135 -3.135 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.385 -5.544 -2.098 1.00 0.00 H new ATOM 727 N LYS A 49 -5.750 -6.494 -0.286 1.00 0.00 N ATOM 728 CA LYS A 49 -6.282 -7.728 0.282 1.00 0.00 C ATOM 729 C LYS A 49 -7.269 -7.430 1.406 1.00 0.00 C ATOM 730 O LYS A 49 -6.936 -6.740 2.368 1.00 0.00 O ATOM 731 CB LYS A 49 -5.142 -8.604 0.808 1.00 0.00 C ATOM 732 CG LYS A 49 -5.054 -9.961 0.130 1.00 0.00 C ATOM 733 CD LYS A 49 -3.800 -10.080 -0.720 1.00 0.00 C ATOM 734 CE LYS A 49 -3.359 -11.528 -0.863 1.00 0.00 C ATOM 735 NZ LYS A 49 -1.908 -11.698 -0.573 1.00 0.00 N ATOM 0 H LYS A 49 -5.165 -5.954 0.352 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.810 -8.264 -0.507 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.198 -8.077 0.671 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -5.273 -8.751 1.880 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.059 -10.747 0.885 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -5.934 -10.114 -0.495 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -3.987 -9.656 -1.707 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -2.997 -9.497 -0.269 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.940 -12.153 -0.185 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -3.570 -11.873 -1.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.647 -12.699 -0.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -1.352 -11.121 -1.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -1.711 -11.393 0.401 1.00 0.00 H new