USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 260 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -16! C(o=-16!,f=-19!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 158:sc= -0.0133 (180deg=-0.197) USER MOD Single : A 18 THR OG1 : rot 180:sc= -1.57 USER MOD Single : A 21 LYS NZ :NH3+ 164:sc= -0.016 (180deg=-0.211) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= -0.0578 USER MOD Single : A 33 ASN : amide:sc= -10.7! C(o=-11!,f=-17!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -110:sc= -0.157! USER MOD Single : A 42 ASN :FLIP amide:sc= -34.8! C(o=-44!,f=-35!) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -60.4! C(o=-65!,f=-60!) USER MOD Single : A 45 LYS NZ :NH3+ -124:sc= -1.16 (180deg=-3.06!) USER MOD Single : A 49 THR OG1 : rot 154:sc= 0.136 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 10.567 -3.662 -2.531 1.00 0.00 N ATOM 16 CA CYS A 2 11.974 -3.299 -2.530 1.00 0.00 C ATOM 17 C CYS A 2 12.801 -4.587 -2.512 1.00 0.00 C ATOM 18 O CYS A 2 13.721 -4.749 -3.311 1.00 0.00 O ATOM 19 CB CYS A 2 12.322 -2.381 -1.358 1.00 0.00 C ATOM 20 SG CYS A 2 13.754 -1.279 -1.644 1.00 0.00 S ATOM 0 HA CYS A 2 12.206 -2.731 -3.431 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.451 -1.768 -1.124 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.524 -2.996 -0.481 1.00 0.00 H new ATOM 24 N GLU A 3 12.443 -5.469 -1.590 1.00 0.00 N ATOM 25 CA GLU A 3 13.141 -6.736 -1.457 1.00 0.00 C ATOM 26 C GLU A 3 12.356 -7.681 -0.544 1.00 0.00 C ATOM 27 O GLU A 3 12.619 -8.882 -0.516 1.00 0.00 O ATOM 28 CB GLU A 3 14.564 -6.526 -0.935 1.00 0.00 C ATOM 29 CG GLU A 3 15.599 -6.997 -1.958 1.00 0.00 C ATOM 30 CD GLU A 3 16.007 -8.449 -1.697 1.00 0.00 C ATOM 31 OE1 GLU A 3 15.179 -9.360 -1.835 1.00 0.00 O ATOM 32 OE2 GLU A 3 17.236 -8.612 -1.339 1.00 0.00 O ATOM 0 H GLU A 3 11.679 -5.331 -0.928 1.00 0.00 H new ATOM 0 HA GLU A 3 13.215 -7.193 -2.444 1.00 0.00 H new ATOM 0 HB2 GLU A 3 14.721 -5.471 -0.713 1.00 0.00 H new ATOM 0 HB3 GLU A 3 14.697 -7.072 -0.001 1.00 0.00 H new ATOM 0 HG2 GLU A 3 15.189 -6.906 -2.964 1.00 0.00 H new ATOM 0 HG3 GLU A 3 16.478 -6.355 -1.913 1.00 0.00 H new ATOM 38 N SER A 4 11.409 -7.102 0.178 1.00 0.00 N ATOM 39 CA SER A 4 10.583 -7.877 1.089 1.00 0.00 C ATOM 40 C SER A 4 9.865 -6.946 2.066 1.00 0.00 C ATOM 41 O SER A 4 8.820 -7.299 2.612 1.00 0.00 O ATOM 42 CB SER A 4 11.422 -8.904 1.854 1.00 0.00 C ATOM 43 OG SER A 4 10.777 -9.337 3.048 1.00 0.00 O ATOM 0 H SER A 4 11.195 -6.105 0.151 1.00 0.00 H new ATOM 0 HA SER A 4 9.841 -8.418 0.501 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.614 -9.765 1.213 1.00 0.00 H new ATOM 0 HB3 SER A 4 12.390 -8.469 2.102 1.00 0.00 H new ATOM 0 HG SER A 4 11.343 -9.992 3.506 1.00 0.00 H new ATOM 48 N GLY A 5 10.452 -5.773 2.257 1.00 0.00 N ATOM 49 CA GLY A 5 9.881 -4.788 3.159 1.00 0.00 C ATOM 50 C GLY A 5 8.600 -4.187 2.575 1.00 0.00 C ATOM 51 O GLY A 5 8.617 -3.626 1.480 1.00 0.00 O ATOM 0 H GLY A 5 11.318 -5.483 1.802 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.663 -5.253 4.120 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.607 -3.996 3.345 1.00 0.00 H new ATOM 55 N PRO A 6 7.493 -4.329 3.351 1.00 0.00 N ATOM 56 CA PRO A 6 6.207 -3.807 2.922 1.00 0.00 C ATOM 57 C PRO A 6 6.156 -2.285 3.069 1.00 0.00 C ATOM 58 O PRO A 6 5.465 -1.607 2.309 1.00 0.00 O ATOM 59 CB PRO A 6 5.182 -4.522 3.790 1.00 0.00 C ATOM 60 CG PRO A 6 5.954 -5.066 4.981 1.00 0.00 C ATOM 61 CD PRO A 6 7.436 -4.988 4.653 1.00 0.00 C ATOM 0 HA PRO A 6 6.011 -3.989 1.865 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.397 -3.838 4.112 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.696 -5.327 3.238 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.731 -4.487 5.877 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.662 -6.096 5.186 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.979 -4.420 5.408 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.886 -5.980 4.615 1.00 0.00 H new ATOM 66 N CYS A 7 6.897 -1.792 4.050 1.00 0.00 N ATOM 67 CA CYS A 7 6.945 -0.362 4.304 1.00 0.00 C ATOM 68 C CYS A 7 7.853 0.282 3.256 1.00 0.00 C ATOM 69 O CYS A 7 8.929 0.782 3.582 1.00 0.00 O ATOM 70 CB CYS A 7 7.414 -0.058 5.729 1.00 0.00 C ATOM 71 SG CYS A 7 6.178 -0.401 7.033 1.00 0.00 S ATOM 0 H CYS A 7 7.469 -2.357 4.678 1.00 0.00 H new ATOM 0 HA CYS A 7 5.943 0.059 4.222 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.310 -0.644 5.934 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.700 0.992 5.786 1.00 0.00 H new ATOM 75 N CYS A 8 7.386 0.251 2.016 1.00 0.00 N ATOM 76 CA CYS A 8 8.142 0.826 0.916 1.00 0.00 C ATOM 77 C CYS A 8 7.229 0.896 -0.310 1.00 0.00 C ATOM 78 O CYS A 8 7.362 0.095 -1.234 1.00 0.00 O ATOM 79 CB CYS A 8 9.419 0.033 0.632 1.00 0.00 C ATOM 80 SG CYS A 8 9.145 -1.654 -0.021 1.00 0.00 S ATOM 0 H CYS A 8 6.493 -0.164 1.749 1.00 0.00 H new ATOM 0 HA CYS A 8 8.469 1.831 1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 8 10.025 0.590 -0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.998 -0.039 1.553 1.00 0.00 H new ATOM 84 N ARG A 9 6.322 1.862 -0.278 1.00 0.00 N ATOM 85 CA ARG A 9 5.388 2.047 -1.375 1.00 0.00 C ATOM 86 C ARG A 9 5.964 1.464 -2.667 1.00 0.00 C ATOM 87 O ARG A 9 5.285 0.722 -3.374 1.00 0.00 O ATOM 88 CB ARG A 9 5.074 3.530 -1.587 1.00 0.00 C ATOM 89 CG ARG A 9 6.278 4.265 -2.180 1.00 0.00 C ATOM 90 CD ARG A 9 7.430 4.329 -1.175 1.00 0.00 C ATOM 91 NE ARG A 9 7.628 5.724 -0.721 1.00 0.00 N ATOM 92 CZ ARG A 9 7.777 6.777 -1.553 1.00 0.00 C ATOM 93 NH1 ARG A 9 7.752 6.602 -2.891 1.00 0.00 N ATOM 94 NH2 ARG A 9 7.947 7.980 -1.037 1.00 0.00 N ATOM 0 H ARG A 9 6.215 2.524 0.490 1.00 0.00 H new ATOM 0 HA ARG A 9 4.466 1.526 -1.117 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.217 3.633 -2.252 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.796 3.986 -0.637 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.609 3.757 -3.086 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.986 5.275 -2.469 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.215 3.687 -0.321 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.345 3.954 -1.633 1.00 0.00 H new ATOM 0 HE ARG A 9 7.653 5.901 0.283 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.620 5.669 -3.281 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.865 7.403 -3.512 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.964 8.103 -0.025 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.061 8.787 -1.651 1.00 0.00 H new ATOM 104 N ASN A 10 7.210 1.823 -2.936 1.00 0.00 N ATOM 105 CA ASN A 10 7.885 1.346 -4.131 1.00 0.00 C ATOM 106 C ASN A 10 9.229 0.728 -3.739 1.00 0.00 C ATOM 107 O ASN A 10 9.619 -0.308 -4.275 1.00 0.00 O ATOM 108 CB ASN A 10 8.159 2.494 -5.105 1.00 0.00 C ATOM 109 CG ASN A 10 8.148 3.842 -4.382 1.00 0.00 C ATOM 110 OD1 ASN A 10 7.257 4.659 -4.551 1.00 0.00 O ATOM 111 ND2 ASN A 10 9.184 4.028 -3.569 1.00 0.00 N ATOM 0 H ASN A 10 7.770 2.439 -2.347 1.00 0.00 H new ATOM 0 HA ASN A 10 7.240 0.611 -4.612 1.00 0.00 H new ATOM 0 HB2 ASN A 10 9.125 2.344 -5.587 1.00 0.00 H new ATOM 0 HB3 ASN A 10 7.406 2.494 -5.893 1.00 0.00 H new ATOM 0 HD21 ASN A 10 9.268 4.896 -3.040 1.00 0.00 H new ATOM 0 HD22 ASN A 10 9.895 3.302 -3.474 1.00 0.00 H new ATOM 117 N CYS A 11 9.901 1.390 -2.809 1.00 0.00 N ATOM 118 CA CYS A 11 11.193 0.919 -2.339 1.00 0.00 C ATOM 119 C CYS A 11 11.786 1.985 -1.416 1.00 0.00 C ATOM 120 O CYS A 11 12.995 2.209 -1.418 1.00 0.00 O ATOM 121 CB CYS A 11 12.129 0.587 -3.502 1.00 0.00 C ATOM 122 SG CYS A 11 13.724 -0.165 -3.012 1.00 0.00 S ATOM 0 H CYS A 11 9.575 2.250 -2.368 1.00 0.00 H new ATOM 0 HA CYS A 11 11.065 -0.010 -1.784 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.615 -0.094 -4.180 1.00 0.00 H new ATOM 0 HB3 CYS A 11 12.331 1.501 -4.060 1.00 0.00 H new ATOM 126 N LYS A 12 10.907 2.614 -0.650 1.00 0.00 N ATOM 127 CA LYS A 12 11.329 3.650 0.278 1.00 0.00 C ATOM 128 C LYS A 12 10.154 4.029 1.181 1.00 0.00 C ATOM 129 O LYS A 12 9.468 5.020 0.932 1.00 0.00 O ATOM 130 CB LYS A 12 11.928 4.836 -0.482 1.00 0.00 C ATOM 131 CG LYS A 12 10.926 5.406 -1.488 1.00 0.00 C ATOM 132 CD LYS A 12 11.033 6.930 -1.566 1.00 0.00 C ATOM 133 CE LYS A 12 12.171 7.353 -2.497 1.00 0.00 C ATOM 134 NZ LYS A 12 12.459 8.797 -2.339 1.00 0.00 N ATOM 0 H LYS A 12 9.904 2.426 -0.653 1.00 0.00 H new ATOM 0 HA LYS A 12 12.124 3.281 0.927 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.222 5.613 0.223 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.832 4.520 -1.003 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.108 4.974 -2.472 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.914 5.123 -1.198 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.092 7.346 -1.924 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.203 7.338 -0.570 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.066 6.771 -2.275 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.901 7.141 -3.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.234 9.068 -2.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.609 9.348 -2.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.737 8.990 -1.356 1.00 0.00 H new ATOM 143 N PHE A 13 9.957 3.221 2.212 1.00 0.00 N ATOM 144 CA PHE A 13 8.876 3.459 3.154 1.00 0.00 C ATOM 145 C PHE A 13 8.255 4.841 2.939 1.00 0.00 C ATOM 146 O PHE A 13 8.941 5.857 3.048 1.00 0.00 O ATOM 147 CB PHE A 13 9.485 3.399 4.556 1.00 0.00 C ATOM 148 CG PHE A 13 8.453 3.258 5.677 1.00 0.00 C ATOM 149 CD1 PHE A 13 7.135 3.110 5.373 1.00 0.00 C ATOM 150 CD2 PHE A 13 8.852 3.279 6.977 1.00 0.00 C ATOM 151 CE1 PHE A 13 6.177 2.978 6.414 1.00 0.00 C ATOM 152 CE2 PHE A 13 7.894 3.149 8.017 1.00 0.00 C ATOM 153 CZ PHE A 13 6.577 3.001 7.713 1.00 0.00 C ATOM 0 H PHE A 13 10.528 2.401 2.416 1.00 0.00 H new ATOM 0 HA PHE A 13 8.092 2.714 3.018 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.177 2.558 4.605 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.070 4.303 4.726 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.817 3.093 4.341 1.00 0.00 H new ATOM 0 HD2 PHE A 13 9.898 3.395 7.219 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.131 2.859 6.173 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.211 3.168 9.049 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.848 2.902 8.504 1.00 0.00 H new ATOM 162 N LEU A 14 6.965 4.834 2.638 1.00 0.00 N ATOM 163 CA LEU A 14 6.245 6.074 2.407 1.00 0.00 C ATOM 164 C LEU A 14 5.807 6.663 3.748 1.00 0.00 C ATOM 165 O LEU A 14 6.482 7.532 4.300 1.00 0.00 O ATOM 166 CB LEU A 14 5.090 5.849 1.428 1.00 0.00 C ATOM 167 CG LEU A 14 4.522 7.102 0.761 1.00 0.00 C ATOM 168 CD1 LEU A 14 5.300 8.349 1.184 1.00 0.00 C ATOM 169 CD2 LEU A 14 4.478 6.941 -0.760 1.00 0.00 C ATOM 0 H LEU A 14 6.400 3.989 2.549 1.00 0.00 H new ATOM 0 HA LEU A 14 6.896 6.809 1.933 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.429 5.168 0.647 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.282 5.347 1.960 1.00 0.00 H new ATOM 0 HG LEU A 14 3.495 7.234 1.100 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.875 9.226 0.695 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.235 8.469 2.265 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.345 8.242 0.893 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.070 7.846 -1.210 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.486 6.771 -1.137 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.846 6.091 -1.018 1.00 0.00 H new ATOM 180 N LYS A 15 4.681 6.167 4.238 1.00 0.00 N ATOM 181 CA LYS A 15 4.145 6.633 5.506 1.00 0.00 C ATOM 182 C LYS A 15 2.889 5.829 5.850 1.00 0.00 C ATOM 183 O LYS A 15 1.771 6.289 5.623 1.00 0.00 O ATOM 184 CB LYS A 15 3.916 8.144 5.467 1.00 0.00 C ATOM 185 CG LYS A 15 2.775 8.502 4.511 1.00 0.00 C ATOM 186 CD LYS A 15 3.131 9.727 3.667 1.00 0.00 C ATOM 187 CE LYS A 15 2.139 10.867 3.909 1.00 0.00 C ATOM 188 NZ LYS A 15 2.197 11.315 5.318 1.00 0.00 N ATOM 0 H LYS A 15 4.124 5.446 3.779 1.00 0.00 H new ATOM 0 HA LYS A 15 4.862 6.463 6.309 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.683 8.506 6.468 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.831 8.646 5.151 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.564 7.655 3.858 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.867 8.700 5.081 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.140 10.060 3.911 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.131 9.458 2.611 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.367 11.702 3.246 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.129 10.535 3.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.828 12.285 5.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.621 10.681 5.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.183 11.295 5.648 1.00 0.00 H new ATOM 197 N GLU A 16 3.117 4.642 6.394 1.00 0.00 N ATOM 198 CA GLU A 16 2.017 3.770 6.773 1.00 0.00 C ATOM 199 C GLU A 16 0.677 4.436 6.453 1.00 0.00 C ATOM 200 O GLU A 16 0.279 5.391 7.119 1.00 0.00 O ATOM 201 CB GLU A 16 2.102 3.391 8.252 1.00 0.00 C ATOM 202 CG GLU A 16 3.057 2.214 8.463 1.00 0.00 C ATOM 203 CD GLU A 16 3.104 1.804 9.936 1.00 0.00 C ATOM 204 OE1 GLU A 16 3.642 2.549 10.769 1.00 0.00 O ATOM 205 OE2 GLU A 16 2.557 0.667 10.203 1.00 0.00 O ATOM 0 H GLU A 16 4.046 4.264 6.581 1.00 0.00 H new ATOM 0 HA GLU A 16 2.091 2.851 6.192 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.443 4.249 8.832 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.110 3.130 8.622 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.736 1.367 7.856 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.057 2.487 8.126 1.00 0.00 H new ATOM 211 N GLY A 17 0.018 3.906 5.433 1.00 0.00 N ATOM 212 CA GLY A 17 -1.269 4.437 5.018 1.00 0.00 C ATOM 213 C GLY A 17 -1.285 4.724 3.515 1.00 0.00 C ATOM 214 O GLY A 17 -2.191 5.390 3.016 1.00 0.00 O ATOM 0 H GLY A 17 0.351 3.115 4.882 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.057 3.725 5.264 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.483 5.353 5.569 1.00 0.00 H new ATOM 218 N THR A 18 -0.271 4.209 2.836 1.00 0.00 N ATOM 219 CA THR A 18 -0.155 4.402 1.401 1.00 0.00 C ATOM 220 C THR A 18 -1.251 3.625 0.668 1.00 0.00 C ATOM 221 O THR A 18 -1.526 3.885 -0.502 1.00 0.00 O ATOM 222 CB THR A 18 1.259 3.998 0.981 1.00 0.00 C ATOM 223 OG1 THR A 18 1.970 3.896 2.211 1.00 0.00 O ATOM 224 CG2 THR A 18 1.985 5.111 0.221 1.00 0.00 C ATOM 0 H THR A 18 0.479 3.658 3.254 1.00 0.00 H new ATOM 0 HA THR A 18 -0.304 5.447 1.130 1.00 0.00 H new ATOM 0 HB THR A 18 1.212 3.105 0.358 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.898 3.636 2.032 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.984 4.772 -0.054 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.426 5.361 -0.681 1.00 0.00 H new ATOM 0 HG23 THR A 18 2.063 5.994 0.856 1.00 0.00 H new ATOM 232 N ILE A 19 -1.849 2.687 1.389 1.00 0.00 N ATOM 233 CA ILE A 19 -2.909 1.871 0.823 1.00 0.00 C ATOM 234 C ILE A 19 -2.594 1.579 -0.646 1.00 0.00 C ATOM 235 O ILE A 19 -2.052 2.431 -1.348 1.00 0.00 O ATOM 236 CB ILE A 19 -4.271 2.534 1.039 1.00 0.00 C ATOM 237 CG1 ILE A 19 -5.267 2.107 -0.041 1.00 0.00 C ATOM 238 CG2 ILE A 19 -4.132 4.056 1.121 1.00 0.00 C ATOM 239 CD1 ILE A 19 -5.871 3.325 -0.743 1.00 0.00 C ATOM 0 H ILE A 19 -1.619 2.475 2.360 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.963 0.910 1.335 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.669 2.194 1.995 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.766 1.473 -0.772 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.061 1.510 0.407 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.114 4.503 1.275 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.480 4.317 1.954 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.703 4.433 0.192 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.575 2.993 -1.506 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.392 3.944 -0.013 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.077 3.906 -1.211 1.00 0.00 H new ATOM 250 N CYS A 20 -2.946 0.373 -1.066 1.00 0.00 N ATOM 251 CA CYS A 20 -2.706 -0.041 -2.438 1.00 0.00 C ATOM 252 C CYS A 20 -3.571 0.822 -3.358 1.00 0.00 C ATOM 253 O CYS A 20 -3.131 1.871 -3.827 1.00 0.00 O ATOM 254 CB CYS A 20 -2.979 -1.534 -2.634 1.00 0.00 C ATOM 255 SG CYS A 20 -3.428 -2.015 -4.342 1.00 0.00 S ATOM 0 H CYS A 20 -3.396 -0.331 -0.480 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.655 0.105 -2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.092 -2.093 -2.335 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.785 -1.833 -1.964 1.00 0.00 H new ATOM 259 N LYS A 21 -4.788 0.351 -3.589 1.00 0.00 N ATOM 260 CA LYS A 21 -5.719 1.066 -4.444 1.00 0.00 C ATOM 261 C LYS A 21 -7.011 1.335 -3.671 1.00 0.00 C ATOM 262 O LYS A 21 -7.618 0.413 -3.130 1.00 0.00 O ATOM 263 CB LYS A 21 -5.933 0.308 -5.756 1.00 0.00 C ATOM 264 CG LYS A 21 -4.647 0.272 -6.584 1.00 0.00 C ATOM 265 CD LYS A 21 -4.510 -1.060 -7.325 1.00 0.00 C ATOM 266 CE LYS A 21 -5.564 -1.186 -8.426 1.00 0.00 C ATOM 267 NZ LYS A 21 -5.274 -0.246 -9.532 1.00 0.00 N ATOM 0 H LYS A 21 -5.151 -0.518 -3.198 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.309 2.035 -4.727 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.261 -0.709 -5.543 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.727 0.785 -6.331 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.649 1.093 -7.301 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.786 0.420 -5.932 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.514 -1.137 -7.760 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.615 -1.885 -6.620 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.582 -2.208 -8.805 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.553 -0.980 -8.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.819 -0.522 -10.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.541 0.718 -9.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.258 -0.273 -9.753 1.00 0.00 H new ATOM 276 N ARG A 22 -7.395 2.604 -3.645 1.00 0.00 N ATOM 277 CA ARG A 22 -8.605 3.006 -2.948 1.00 0.00 C ATOM 278 C ARG A 22 -9.835 2.400 -3.627 1.00 0.00 C ATOM 279 O ARG A 22 -10.717 3.126 -4.082 1.00 0.00 O ATOM 280 CB ARG A 22 -8.743 4.530 -2.921 1.00 0.00 C ATOM 281 CG ARG A 22 -10.049 4.948 -2.240 1.00 0.00 C ATOM 282 CD ARG A 22 -10.394 4.002 -1.088 1.00 0.00 C ATOM 283 NE ARG A 22 -9.414 4.161 0.009 1.00 0.00 N ATOM 284 CZ ARG A 22 -9.751 4.375 1.298 1.00 0.00 C ATOM 285 NH1 ARG A 22 -11.048 4.458 1.664 1.00 0.00 N ATOM 286 NH2 ARG A 22 -8.791 4.503 2.197 1.00 0.00 N ATOM 0 H ARG A 22 -6.889 3.367 -4.096 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.536 2.641 -1.923 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.896 4.967 -2.392 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.718 4.920 -3.939 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.957 5.967 -1.864 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.859 4.949 -2.969 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.399 4.213 -0.722 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.393 2.971 -1.441 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.422 4.105 -0.223 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.783 4.359 0.964 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.293 4.620 2.641 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.814 4.440 1.912 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.027 4.665 3.176 1.00 0.00 H new ATOM 296 N ALA A 23 -9.854 1.077 -3.674 1.00 0.00 N ATOM 297 CA ALA A 23 -10.961 0.365 -4.288 1.00 0.00 C ATOM 298 C ALA A 23 -12.240 1.191 -4.135 1.00 0.00 C ATOM 299 O ALA A 23 -12.757 1.729 -5.113 1.00 0.00 O ATOM 300 CB ALA A 23 -11.086 -1.025 -3.663 1.00 0.00 C ATOM 0 H ALA A 23 -9.119 0.478 -3.296 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.783 0.226 -5.354 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.917 -1.558 -4.125 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -10.163 -1.581 -3.826 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.267 -0.928 -2.593 1.00 0.00 H new ATOM 306 N ARG A 24 -12.714 1.264 -2.900 1.00 0.00 N ATOM 307 CA ARG A 24 -13.923 2.015 -2.606 1.00 0.00 C ATOM 308 C ARG A 24 -14.097 3.155 -3.611 1.00 0.00 C ATOM 309 O ARG A 24 -15.221 3.505 -3.970 1.00 0.00 O ATOM 310 CB ARG A 24 -13.881 2.593 -1.190 1.00 0.00 C ATOM 311 CG ARG A 24 -14.264 1.535 -0.154 1.00 0.00 C ATOM 312 CD ARG A 24 -13.829 1.960 1.250 1.00 0.00 C ATOM 313 NE ARG A 24 -12.354 2.069 1.311 1.00 0.00 N ATOM 314 CZ ARG A 24 -11.623 1.842 2.423 1.00 0.00 C ATOM 315 NH1 ARG A 24 -12.225 1.489 3.578 1.00 0.00 N ATOM 316 NH2 ARG A 24 -10.311 1.970 2.364 1.00 0.00 N ATOM 0 H ARG A 24 -12.283 0.816 -2.092 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.767 1.329 -2.681 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.881 2.970 -0.977 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.563 3.440 -1.119 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.342 1.377 -0.172 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.798 0.584 -0.411 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.284 2.917 1.507 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.179 1.234 1.984 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.859 2.332 0.459 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.240 1.392 3.615 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.665 1.319 4.414 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.864 2.237 1.487 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.744 1.802 3.195 1.00 0.00 H new ATOM 326 N GLY A 25 -12.969 3.705 -4.036 1.00 0.00 N ATOM 327 CA GLY A 25 -12.983 4.798 -4.993 1.00 0.00 C ATOM 328 C GLY A 25 -12.003 4.537 -6.138 1.00 0.00 C ATOM 329 O GLY A 25 -12.362 4.664 -7.308 1.00 0.00 O ATOM 0 H GLY A 25 -12.039 3.414 -3.735 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -13.989 4.923 -5.392 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.721 5.729 -4.491 1.00 0.00 H new ATOM 333 N ASP A 26 -10.785 4.177 -5.762 1.00 0.00 N ATOM 334 CA ASP A 26 -9.750 3.898 -6.744 1.00 0.00 C ATOM 335 C ASP A 26 -8.517 3.338 -6.033 1.00 0.00 C ATOM 336 O ASP A 26 -8.450 2.144 -5.743 1.00 0.00 O ATOM 337 CB ASP A 26 -9.334 5.171 -7.482 1.00 0.00 C ATOM 338 CG ASP A 26 -9.393 5.082 -9.008 1.00 0.00 C ATOM 339 OD1 ASP A 26 -10.048 5.900 -9.672 1.00 0.00 O ATOM 340 OD2 ASP A 26 -8.720 4.108 -9.525 1.00 0.00 O ATOM 0 H ASP A 26 -10.491 4.072 -4.791 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.149 3.180 -7.461 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -9.977 5.989 -7.156 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -8.317 5.428 -7.187 1.00 0.00 H new ATOM 345 N ASP A 27 -7.570 4.227 -5.771 1.00 0.00 N ATOM 346 CA ASP A 27 -6.342 3.837 -5.099 1.00 0.00 C ATOM 347 C ASP A 27 -5.621 5.089 -4.595 1.00 0.00 C ATOM 348 O ASP A 27 -5.614 6.119 -5.268 1.00 0.00 O ATOM 349 CB ASP A 27 -5.400 3.102 -6.056 1.00 0.00 C ATOM 350 CG ASP A 27 -4.433 4.001 -6.829 1.00 0.00 C ATOM 351 OD1 ASP A 27 -4.853 4.887 -7.588 1.00 0.00 O ATOM 352 OD2 ASP A 27 -3.182 3.759 -6.624 1.00 0.00 O ATOM 0 H ASP A 27 -7.628 5.216 -6.012 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.605 3.176 -4.273 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.820 2.376 -5.485 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.000 2.539 -6.771 1.00 0.00 H new ATOM 357 N MET A 28 -5.031 4.959 -3.417 1.00 0.00 N ATOM 358 CA MET A 28 -4.309 6.067 -2.814 1.00 0.00 C ATOM 359 C MET A 28 -2.815 5.985 -3.133 1.00 0.00 C ATOM 360 O MET A 28 -2.275 6.849 -3.823 1.00 0.00 O ATOM 361 CB MET A 28 -4.510 6.045 -1.298 1.00 0.00 C ATOM 362 CG MET A 28 -5.998 6.067 -0.943 1.00 0.00 C ATOM 363 SD MET A 28 -6.701 7.655 -1.356 1.00 0.00 S ATOM 364 CE MET A 28 -6.314 8.563 0.131 1.00 0.00 C ATOM 0 H MET A 28 -5.038 4.103 -2.863 1.00 0.00 H new ATOM 0 HA MET A 28 -4.699 6.997 -3.226 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.045 5.153 -0.879 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.012 6.904 -0.849 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.521 5.277 -1.483 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.130 5.867 0.120 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.686 9.584 0.041 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.786 8.079 0.986 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.234 8.581 0.275 1.00 0.00 H new ATOM 372 N ASP A 29 -2.188 4.940 -2.614 1.00 0.00 N ATOM 373 CA ASP A 29 -0.767 4.733 -2.835 1.00 0.00 C ATOM 374 C ASP A 29 -0.440 3.248 -2.670 1.00 0.00 C ATOM 375 O ASP A 29 -1.008 2.403 -3.361 1.00 0.00 O ATOM 376 CB ASP A 29 0.067 5.516 -1.819 1.00 0.00 C ATOM 377 CG ASP A 29 -0.263 7.007 -1.723 1.00 0.00 C ATOM 378 OD1 ASP A 29 -1.310 7.397 -1.185 1.00 0.00 O ATOM 379 OD2 ASP A 29 0.621 7.795 -2.236 1.00 0.00 O ATOM 0 H ASP A 29 -2.638 4.227 -2.040 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.528 5.078 -3.841 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.069 5.065 -0.836 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.121 5.408 -2.076 1.00 0.00 H new ATOM 384 N ASP A 30 0.475 2.974 -1.752 1.00 0.00 N ATOM 385 CA ASP A 30 0.884 1.605 -1.488 1.00 0.00 C ATOM 386 C ASP A 30 1.760 1.571 -0.234 1.00 0.00 C ATOM 387 O ASP A 30 2.897 2.041 -0.254 1.00 0.00 O ATOM 388 CB ASP A 30 1.703 1.041 -2.651 1.00 0.00 C ATOM 389 CG ASP A 30 2.457 2.085 -3.478 1.00 0.00 C ATOM 390 OD1 ASP A 30 2.328 3.296 -3.246 1.00 0.00 O ATOM 391 OD2 ASP A 30 3.214 1.604 -4.404 1.00 0.00 O ATOM 0 H ASP A 30 0.945 3.677 -1.182 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.016 1.004 -1.355 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.423 0.325 -2.255 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.035 0.489 -3.312 1.00 0.00 H new ATOM 396 N TYR A 31 1.198 1.013 0.827 1.00 0.00 N ATOM 397 CA TYR A 31 1.913 0.912 2.088 1.00 0.00 C ATOM 398 C TYR A 31 2.229 -0.547 2.424 1.00 0.00 C ATOM 399 O TYR A 31 1.683 -1.462 1.809 1.00 0.00 O ATOM 400 CB TYR A 31 0.971 1.476 3.153 1.00 0.00 C ATOM 401 CG TYR A 31 0.483 0.438 4.165 1.00 0.00 C ATOM 402 CD1 TYR A 31 -0.499 -0.465 3.808 1.00 0.00 C ATOM 403 CD2 TYR A 31 1.024 0.402 5.434 1.00 0.00 C ATOM 404 CE1 TYR A 31 -0.959 -1.443 4.761 1.00 0.00 C ATOM 405 CE2 TYR A 31 0.565 -0.575 6.387 1.00 0.00 C ATOM 406 CZ TYR A 31 -0.404 -1.449 6.003 1.00 0.00 C ATOM 407 OH TYR A 31 -0.838 -2.372 6.903 1.00 0.00 O ATOM 0 H TYR A 31 0.255 0.625 0.840 1.00 0.00 H new ATOM 0 HA TYR A 31 2.858 1.452 2.038 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.482 2.277 3.687 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.107 1.922 2.660 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.922 -0.438 2.815 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.793 1.108 5.713 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.727 -2.155 4.495 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.980 -0.613 7.383 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.353 -2.259 7.747 1.00 0.00 H new ATOM 416 N CYS A 32 3.110 -0.719 3.399 1.00 0.00 N ATOM 417 CA CYS A 32 3.504 -2.052 3.824 1.00 0.00 C ATOM 418 C CYS A 32 2.250 -2.801 4.279 1.00 0.00 C ATOM 419 O CYS A 32 1.134 -2.413 3.941 1.00 0.00 O ATOM 420 CB CYS A 32 4.570 -2.002 4.921 1.00 0.00 C ATOM 421 SG CYS A 32 4.387 -0.620 6.107 1.00 0.00 S ATOM 0 H CYS A 32 3.562 0.042 3.906 1.00 0.00 H new ATOM 0 HA CYS A 32 3.960 -2.584 2.989 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.547 -2.941 5.473 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.551 -1.932 4.452 1.00 0.00 H new ATOM 425 N ASN A 33 2.478 -3.863 5.039 1.00 0.00 N ATOM 426 CA ASN A 33 1.382 -4.671 5.544 1.00 0.00 C ATOM 427 C ASN A 33 1.937 -5.977 6.116 1.00 0.00 C ATOM 428 O ASN A 33 1.339 -7.038 5.946 1.00 0.00 O ATOM 429 CB ASN A 33 0.400 -5.026 4.426 1.00 0.00 C ATOM 430 CG ASN A 33 0.994 -6.078 3.487 1.00 0.00 C ATOM 431 OD1 ASN A 33 2.198 -6.202 3.335 1.00 0.00 O ATOM 432 ND2 ASN A 33 0.084 -6.826 2.868 1.00 0.00 N ATOM 0 H ASN A 33 3.406 -4.182 5.317 1.00 0.00 H new ATOM 0 HA ASN A 33 0.864 -4.095 6.311 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -0.528 -5.401 4.858 1.00 0.00 H new ATOM 0 HB3 ASN A 33 0.148 -4.129 3.860 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.379 -7.557 2.220 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.909 -6.669 3.041 1.00 0.00 H new ATOM 438 N GLY A 34 3.075 -5.855 6.785 1.00 0.00 N ATOM 439 CA GLY A 34 3.718 -7.013 7.384 1.00 0.00 C ATOM 440 C GLY A 34 4.068 -8.056 6.322 1.00 0.00 C ATOM 441 O GLY A 34 4.302 -9.221 6.643 1.00 0.00 O ATOM 0 H GLY A 34 3.568 -4.973 6.925 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.623 -6.702 7.905 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.057 -7.455 8.129 1.00 0.00 H new ATOM 445 N LYS A 35 4.093 -7.602 5.077 1.00 0.00 N ATOM 446 CA LYS A 35 4.412 -8.483 3.965 1.00 0.00 C ATOM 447 C LYS A 35 5.278 -7.728 2.955 1.00 0.00 C ATOM 448 O LYS A 35 6.444 -7.441 3.223 1.00 0.00 O ATOM 449 CB LYS A 35 3.133 -9.068 3.364 1.00 0.00 C ATOM 450 CG LYS A 35 3.457 -10.061 2.246 1.00 0.00 C ATOM 451 CD LYS A 35 2.698 -11.374 2.441 1.00 0.00 C ATOM 452 CE LYS A 35 2.588 -12.146 1.125 1.00 0.00 C ATOM 453 NZ LYS A 35 3.554 -13.268 1.099 1.00 0.00 N ATOM 0 H LYS A 35 3.898 -6.636 4.814 1.00 0.00 H new ATOM 0 HA LYS A 35 4.995 -9.337 4.309 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.556 -9.567 4.143 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.510 -8.264 2.972 1.00 0.00 H new ATOM 0 HG2 LYS A 35 3.196 -9.626 1.281 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.529 -10.256 2.228 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.209 -11.986 3.184 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.701 -11.167 2.830 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.574 -12.528 1.005 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.778 -11.476 0.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.466 -13.781 0.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 4.521 -12.896 1.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.355 -13.916 1.888 1.00 0.00 H new ATOM 462 N THR A 36 4.675 -7.429 1.814 1.00 0.00 N ATOM 463 CA THR A 36 5.377 -6.714 0.761 1.00 0.00 C ATOM 464 C THR A 36 4.952 -5.245 0.740 1.00 0.00 C ATOM 465 O THR A 36 4.078 -4.837 1.503 1.00 0.00 O ATOM 466 CB THR A 36 5.116 -7.441 -0.559 1.00 0.00 C ATOM 467 OG1 THR A 36 5.553 -6.520 -1.555 1.00 0.00 O ATOM 468 CG2 THR A 36 3.624 -7.619 -0.846 1.00 0.00 C ATOM 0 H THR A 36 3.708 -7.669 1.595 1.00 0.00 H new ATOM 0 HA THR A 36 6.453 -6.706 0.937 1.00 0.00 H new ATOM 0 HB THR A 36 5.600 -8.417 -0.536 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.777 -6.170 -2.040 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.496 -8.141 -1.794 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.167 -8.202 -0.047 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.145 -6.641 -0.902 1.00 0.00 H new ATOM 476 N CYS A 37 5.591 -4.489 -0.141 1.00 0.00 N ATOM 477 CA CYS A 37 5.291 -3.075 -0.271 1.00 0.00 C ATOM 478 C CYS A 37 4.929 -2.792 -1.731 1.00 0.00 C ATOM 479 O CYS A 37 5.711 -2.186 -2.462 1.00 0.00 O ATOM 480 CB CYS A 37 6.454 -2.202 0.206 1.00 0.00 C ATOM 481 SG CYS A 37 7.933 -2.236 -0.871 1.00 0.00 S ATOM 0 H CYS A 37 6.316 -4.831 -0.772 1.00 0.00 H new ATOM 0 HA CYS A 37 4.446 -2.821 0.369 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.106 -1.172 0.289 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.743 -2.522 1.207 1.00 0.00 H new ATOM 485 N ASP A 38 3.745 -3.246 -2.112 1.00 0.00 N ATOM 486 CA ASP A 38 3.269 -3.051 -3.471 1.00 0.00 C ATOM 487 C ASP A 38 1.784 -2.683 -3.440 1.00 0.00 C ATOM 488 O ASP A 38 0.970 -3.321 -4.106 1.00 0.00 O ATOM 489 CB ASP A 38 3.423 -4.329 -4.298 1.00 0.00 C ATOM 490 CG ASP A 38 2.719 -5.560 -3.722 1.00 0.00 C ATOM 491 OD1 ASP A 38 2.761 -5.810 -2.508 1.00 0.00 O ATOM 492 OD2 ASP A 38 2.101 -6.290 -4.588 1.00 0.00 O ATOM 0 H ASP A 38 3.100 -3.749 -1.503 1.00 0.00 H new ATOM 0 HA ASP A 38 3.861 -2.255 -3.924 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.037 -4.144 -5.300 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.485 -4.551 -4.401 1.00 0.00 H new ATOM 497 N CYS A 39 1.477 -1.659 -2.659 1.00 0.00 N ATOM 498 CA CYS A 39 0.105 -1.199 -2.532 1.00 0.00 C ATOM 499 C CYS A 39 -0.614 -2.104 -1.529 1.00 0.00 C ATOM 500 O CYS A 39 -1.823 -2.308 -1.627 1.00 0.00 O ATOM 501 CB CYS A 39 -0.608 -1.168 -3.886 1.00 0.00 C ATOM 502 SG CYS A 39 -1.464 -2.721 -4.338 1.00 0.00 S ATOM 0 H CYS A 39 2.155 -1.134 -2.107 1.00 0.00 H new ATOM 0 HA CYS A 39 0.095 -0.172 -2.166 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.336 -0.357 -3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.123 -0.934 -4.660 1.00 0.00 H new ATOM 506 N PRO A 40 0.181 -2.634 -0.562 1.00 0.00 N ATOM 507 CA PRO A 40 -0.367 -3.512 0.458 1.00 0.00 C ATOM 508 C PRO A 40 -1.158 -2.717 1.498 1.00 0.00 C ATOM 509 O PRO A 40 -0.799 -2.693 2.674 1.00 0.00 O ATOM 510 CB PRO A 40 0.837 -4.227 1.049 1.00 0.00 C ATOM 511 CG PRO A 40 2.048 -3.392 0.666 1.00 0.00 C ATOM 512 CD PRO A 40 1.616 -2.415 -0.415 1.00 0.00 C ATOM 0 HA PRO A 40 -1.082 -4.229 0.055 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.748 -4.312 2.132 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.921 -5.240 0.656 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.432 -2.856 1.534 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.853 -4.031 0.304 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.832 -1.386 -0.128 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.143 -2.602 -1.351 1.00 0.00 H new ATOM 517 N ARG A 41 -2.223 -2.085 1.027 1.00 0.00 N ATOM 518 CA ARG A 41 -3.070 -1.290 1.901 1.00 0.00 C ATOM 519 C ARG A 41 -4.255 -0.721 1.118 1.00 0.00 C ATOM 520 O ARG A 41 -4.436 0.494 1.056 1.00 0.00 O ATOM 521 CB ARG A 41 -2.284 -0.140 2.533 1.00 0.00 C ATOM 522 CG ARG A 41 -3.145 0.624 3.540 1.00 0.00 C ATOM 523 CD ARG A 41 -2.321 1.686 4.271 1.00 0.00 C ATOM 524 NE ARG A 41 -2.288 1.392 5.720 1.00 0.00 N ATOM 525 CZ ARG A 41 -3.128 1.940 6.624 1.00 0.00 C ATOM 526 NH1 ARG A 41 -4.077 2.817 6.232 1.00 0.00 N ATOM 527 NH2 ARG A 41 -3.008 1.606 7.895 1.00 0.00 N ATOM 0 H ARG A 41 -2.519 -2.107 0.051 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.435 -1.943 2.694 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.397 -0.531 3.031 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.939 0.540 1.754 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.980 1.098 3.024 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -3.570 -0.072 4.263 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.307 1.709 3.873 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.752 2.673 4.102 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.586 0.733 6.058 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.163 3.069 5.247 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.708 3.227 6.920 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -2.288 0.943 8.182 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -3.635 2.011 8.590 1.00 0.00 H new ATOM 537 N ASN A 42 -5.031 -1.626 0.541 1.00 0.00 N ATOM 538 CA ASN A 42 -6.193 -1.228 -0.235 1.00 0.00 C ATOM 539 C ASN A 42 -7.397 -2.074 0.187 1.00 0.00 C ATOM 540 O ASN A 42 -8.030 -2.718 -0.648 1.00 0.00 O ATOM 541 CB ASN A 42 -5.960 -1.451 -1.731 1.00 0.00 C ATOM 542 CG ASN A 42 -5.217 -2.764 -1.980 1.00 0.00 C ATOM 543 OD1 ASN A 42 -4.378 -3.106 -1.006 1.00 0.00 O flip ATOM 544 ND2 ASN A 42 -5.394 -3.425 -2.990 1.00 0.00 N flip ATOM 0 H ASN A 42 -4.878 -2.633 0.595 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.373 -0.169 -0.052 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.917 -1.466 -2.253 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.385 -0.620 -2.141 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.053 -3.105 -3.700 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.883 -4.297 -3.125 1.00 0.00 H new ATOM 550 N PRO A 43 -7.683 -2.043 1.515 1.00 0.00 N ATOM 551 CA PRO A 43 -8.799 -2.800 2.058 1.00 0.00 C ATOM 552 C PRO A 43 -10.131 -2.129 1.721 1.00 0.00 C ATOM 553 O PRO A 43 -10.930 -1.844 2.612 1.00 0.00 O ATOM 554 CB PRO A 43 -8.533 -2.875 3.553 1.00 0.00 C ATOM 555 CG PRO A 43 -7.533 -1.771 3.854 1.00 0.00 C ATOM 556 CD PRO A 43 -6.954 -1.292 2.534 1.00 0.00 C ATOM 0 HA PRO A 43 -8.878 -3.800 1.630 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.453 -2.734 4.121 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.133 -3.850 3.830 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.019 -0.948 4.378 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.742 -2.141 4.506 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.091 -0.218 2.408 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.883 -1.486 2.478 1.00 0.00 H new ATOM 561 N HIS A 44 -10.330 -1.895 0.432 1.00 0.00 N ATOM 562 CA HIS A 44 -11.553 -1.264 -0.033 1.00 0.00 C ATOM 563 C HIS A 44 -12.379 -2.271 -0.836 1.00 0.00 C ATOM 564 O HIS A 44 -12.425 -3.452 -0.496 1.00 0.00 O ATOM 565 CB HIS A 44 -11.240 0.008 -0.824 1.00 0.00 C ATOM 566 CG HIS A 44 -9.829 0.515 -0.640 1.00 0.00 C ATOM 567 ND1 HIS A 44 -8.968 1.096 -1.523 1.00 0.00 N flip ATOM 568 CD2 HIS A 44 -9.160 0.447 0.571 1.00 0.00 C flip ATOM 569 CE1 HIS A 44 -7.835 1.368 -0.887 1.00 0.00 C flip ATOM 570 NE2 HIS A 44 -7.953 0.967 0.412 1.00 0.00 N flip ATOM 0 H HIS A 44 -9.665 -2.131 -0.304 1.00 0.00 H new ATOM 0 HA HIS A 44 -12.154 -0.954 0.822 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -11.411 -0.184 -1.883 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -11.938 0.790 -0.525 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.556 0.039 1.489 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.963 1.831 -1.326 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -7.237 1.053 1.134 1.00 0.00 H new ATOM 577 N LYS A 45 -13.012 -1.768 -1.885 1.00 0.00 N ATOM 578 CA LYS A 45 -13.833 -2.609 -2.738 1.00 0.00 C ATOM 579 C LYS A 45 -13.546 -4.079 -2.427 1.00 0.00 C ATOM 580 O LYS A 45 -14.403 -4.785 -1.897 1.00 0.00 O ATOM 581 CB LYS A 45 -13.630 -2.242 -4.210 1.00 0.00 C ATOM 582 CG LYS A 45 -14.074 -0.803 -4.482 1.00 0.00 C ATOM 583 CD LYS A 45 -15.424 -0.773 -5.203 1.00 0.00 C ATOM 584 CE LYS A 45 -16.462 -1.615 -4.458 1.00 0.00 C ATOM 585 NZ LYS A 45 -16.537 -2.975 -5.037 1.00 0.00 N ATOM 0 H LYS A 45 -12.973 -0.788 -2.164 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.890 -2.439 -2.534 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.579 -2.359 -4.476 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -14.197 -2.927 -4.841 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -14.148 -0.257 -3.541 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -13.323 -0.295 -5.087 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -15.775 0.256 -5.283 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.306 -1.150 -6.219 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -16.199 -1.677 -3.402 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -17.439 -1.134 -4.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -17.516 -3.176 -5.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -15.913 -3.034 -5.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -16.235 -3.672 -4.327 1.00 0.00 H new ATOM 594 N GLY A 46 -12.336 -4.498 -2.768 1.00 0.00 N ATOM 595 CA GLY A 46 -11.925 -5.871 -2.531 1.00 0.00 C ATOM 596 C GLY A 46 -10.416 -6.033 -2.724 1.00 0.00 C ATOM 597 O GLY A 46 -9.928 -7.144 -2.922 1.00 0.00 O ATOM 0 H GLY A 46 -11.627 -3.910 -3.207 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -12.199 -6.167 -1.518 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -12.456 -6.536 -3.212 1.00 0.00 H new ATOM 601 N PRO A 47 -9.700 -4.878 -2.658 1.00 0.00 N ATOM 602 CA PRO A 47 -8.257 -4.881 -2.823 1.00 0.00 C ATOM 603 C PRO A 47 -7.563 -5.422 -1.571 1.00 0.00 C ATOM 604 O PRO A 47 -8.171 -6.147 -0.785 1.00 0.00 O ATOM 605 CB PRO A 47 -7.894 -3.436 -3.126 1.00 0.00 C ATOM 606 CG PRO A 47 -9.077 -2.602 -2.662 1.00 0.00 C ATOM 607 CD PRO A 47 -10.246 -3.543 -2.425 1.00 0.00 C ATOM 0 HA PRO A 47 -7.926 -5.538 -3.627 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.982 -3.145 -2.604 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.711 -3.295 -4.191 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.829 -2.063 -1.747 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.335 -1.854 -3.412 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -10.634 -3.445 -1.411 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -11.071 -3.328 -3.104 1.00 0.00 H new ATOM 612 N ALA A 48 -6.300 -5.051 -1.427 1.00 0.00 N ATOM 613 CA ALA A 48 -5.517 -5.490 -0.284 1.00 0.00 C ATOM 614 C ALA A 48 -4.240 -6.171 -0.780 1.00 0.00 C ATOM 615 O ALA A 48 -4.300 -7.129 -1.548 1.00 0.00 O ATOM 616 CB ALA A 48 -6.366 -6.411 0.593 1.00 0.00 C ATOM 0 H ALA A 48 -5.799 -4.451 -2.083 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.221 -4.639 0.329 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.779 -6.740 1.450 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.246 -5.871 0.942 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.679 -7.279 0.013 1.00 0.00 H new ATOM 622 N THR A 49 -3.112 -5.650 -0.319 1.00 0.00 N ATOM 623 CA THR A 49 -1.822 -6.196 -0.705 1.00 0.00 C ATOM 624 C THR A 49 -0.904 -6.307 0.514 1.00 0.00 C ATOM 625 O THR A 49 -0.024 -7.167 0.556 1.00 0.00 O ATOM 626 CB THR A 49 -1.251 -5.315 -1.818 1.00 0.00 C ATOM 627 OG1 THR A 49 -1.730 -5.916 -3.018 1.00 0.00 O ATOM 628 CG2 THR A 49 0.272 -5.426 -1.928 1.00 0.00 C ATOM 0 H THR A 49 -3.065 -4.855 0.319 1.00 0.00 H new ATOM 0 HA THR A 49 -1.921 -7.210 -1.092 1.00 0.00 H new ATOM 0 HB THR A 49 -1.528 -4.276 -1.637 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.785 -5.238 -3.724 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.627 -4.782 -2.732 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.728 -5.117 -0.988 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.547 -6.459 -2.143 1.00 0.00 H new